Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254255/Gau-23429.inp" -scrdir="/scratch/webmo-13362/254255/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23430. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C2H6 staggered ethane --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 120. D2 -120. D3 180. D4 -60. D5 60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 1 0 -1.027662 0.000000 -0.363333 7 1 0 0.513831 0.889981 -0.363333 8 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 H 1.090000 2.163046 3.059760 2.488748 2.488748 7 H 1.090000 2.163046 2.488748 2.488748 3.059760 8 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.770000 2 6 0 0.000000 0.000000 -0.770000 3 1 0 0.000000 -1.027662 -1.133333 4 1 0 -0.889981 0.513831 -1.133333 5 1 0 0.889981 0.513831 -1.133333 6 1 0 0.000000 1.027662 1.133333 7 1 0 -0.889981 -0.513831 1.133333 8 1 0 0.889981 -0.513831 1.133333 --------------------------------------------------------------------- Rotational constants (GHZ): 79.1371360 20.0629784 20.0629784 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2333803329 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 42 RedAO= T EigKep= 7.99D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=1296600. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8294151405 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.16982 -10.16962 -0.74837 -0.60955 -0.43441 Alpha occ. eigenvalues -- -0.43441 -0.35223 -0.34324 -0.34324 Alpha virt. eigenvalues -- 0.10291 0.16171 0.16895 0.16895 0.18821 Alpha virt. eigenvalues -- 0.18821 0.23491 0.51208 0.54904 0.54904 Alpha virt. eigenvalues -- 0.62554 0.62554 0.66435 0.88880 0.88880 Alpha virt. eigenvalues -- 0.90094 0.92966 0.92966 0.98771 1.07215 Alpha virt. eigenvalues -- 1.44178 1.51738 1.51738 1.93591 2.01029 Alpha virt. eigenvalues -- 2.01029 2.28619 2.28619 2.30667 2.30667 Alpha virt. eigenvalues -- 2.58996 4.14857 4.36839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.017543 0.373473 -0.036486 -0.036486 -0.036486 0.384170 2 C 0.373473 5.017543 0.384170 0.384170 0.384170 -0.036486 3 H -0.036486 0.384170 0.571591 -0.030637 -0.030637 0.004956 4 H -0.036486 0.384170 -0.030637 0.571591 -0.030637 -0.003824 5 H -0.036486 0.384170 -0.030637 -0.030637 0.571591 -0.003824 6 H 0.384170 -0.036486 0.004956 -0.003824 -0.003824 0.571591 7 H 0.384170 -0.036486 -0.003824 -0.003824 0.004956 -0.030637 8 H 0.384170 -0.036486 -0.003824 0.004956 -0.003824 -0.030637 7 8 1 C 0.384170 0.384170 2 C -0.036486 -0.036486 3 H -0.003824 -0.003824 4 H -0.003824 0.004956 5 H 0.004956 -0.003824 6 H -0.030637 -0.030637 7 H 0.571591 -0.030637 8 H -0.030637 0.571591 Mulliken charges: 1 1 C -0.434070 2 C -0.434070 3 H 0.144690 4 H 0.144690 5 H 0.144690 6 H 0.144690 7 H 0.144690 8 H 0.144690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 108.8054 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= -14.5863 YY= -14.5863 ZZ= -15.5483 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3207 YY= 0.3207 ZZ= -0.6414 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.4724 YYYY= -28.4724 ZZZZ= -92.3269 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2013 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4908 XXZZ= -19.0295 YYZZ= -19.0295 XXYZ= -1.2013 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.223338033294D+01 E-N=-2.683122809833D+02 KE= 7.901870162120D+01 Symmetry AG KE= 3.891691786829D+01 Symmetry BG KE= 2.100207689533D+00 Symmetry AU KE= 1.815644313311D+00 Symmetry BU KE= 3.618593175006D+01 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.013925336 2 6 0.000000000 0.000000000 -0.013925336 3 1 0.001707212 0.000000000 0.005296551 4 1 -0.000853606 0.001478489 0.005296551 5 1 -0.000853606 -0.001478489 0.005296551 6 1 -0.001707212 0.000000000 -0.005296551 7 1 0.000853606 0.001478489 -0.005296551 8 1 0.000853606 -0.001478489 -0.005296551 ------------------------------------------------------------------- Cartesian Forces: Max 0.013925336 RMS 0.004888925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004556863 RMS 0.003387931 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-1.74932913D-03 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02840685 RMS(Int)= 0.00040906 Iteration 2 RMS(Cart)= 0.00032435 RMS(Int)= 0.00026160 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026160 ClnCor: largest displacement from symmetrization is 2.04D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00196 0.00000 0.00685 0.00685 2.91702 R2 2.05980 0.00338 0.00000 0.00965 0.00965 2.06945 R3 2.05980 0.00338 0.00000 0.00965 0.00965 2.06945 R4 2.05980 0.00338 0.00000 0.00965 0.00965 2.06945 R5 2.05980 0.00338 0.00000 0.00965 0.00965 2.06945 R6 2.05980 0.00338 0.00000 0.00965 0.00965 2.06945 R7 2.05980 0.00338 0.00000 0.00965 0.00965 2.06945 A1 1.91063 0.00456 0.00000 0.02817 0.02776 1.93840 A2 1.91063 0.00456 0.00000 0.02817 0.02776 1.93840 A3 1.91063 0.00456 0.00000 0.02817 0.02776 1.93840 A4 1.91063 -0.00456 0.00000 -0.02817 -0.02856 1.88207 A5 1.91063 -0.00456 0.00000 -0.02817 -0.02856 1.88207 A6 1.91063 -0.00456 0.00000 -0.02817 -0.02856 1.88207 A7 1.91063 0.00456 0.00000 0.02817 0.02776 1.93840 A8 1.91063 0.00456 0.00000 0.02817 0.02776 1.93840 A9 1.91063 0.00456 0.00000 0.02817 0.02776 1.93840 A10 1.91063 -0.00456 0.00000 -0.02817 -0.02856 1.88207 A11 1.91063 -0.00456 0.00000 -0.02817 -0.02856 1.88207 A12 1.91063 -0.00456 0.00000 -0.02817 -0.02856 1.88207 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 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 0.004557 0.000450 NO RMS Force 0.003388 0.000300 NO Maximum Displacement 0.060532 0.001800 NO RMS Displacement 0.028478 0.001200 NO Predicted change in Energy=-8.833636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.001811 2 6 0 0.000000 0.000000 1.541811 3 1 0 1.021944 0.000000 1.935365 4 1 0 -0.510972 0.885030 1.935365 5 1 0 -0.510972 -0.885030 1.935365 6 1 0 -1.021944 0.000000 -0.395365 7 1 0 0.510972 0.885030 -0.395365 8 1 0 0.510972 -0.885030 -0.395365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543623 0.000000 3 H 2.190211 1.095105 0.000000 4 H 2.190211 1.095105 1.770059 0.000000 5 H 2.190211 1.095105 1.770059 1.770059 0.000000 6 H 1.095105 2.190211 3.099965 2.544931 2.544931 7 H 1.095105 2.190211 2.544931 2.544931 3.099965 8 H 1.095105 2.190211 2.544931 3.099965 2.544931 6 7 8 6 H 0.000000 7 H 1.770059 0.000000 8 H 1.770059 1.770059 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.771811 2 6 0 0.000000 0.000000 -0.771811 3 1 0 0.000000 -1.021944 -1.165365 4 1 0 -0.885030 0.510972 -1.165365 5 1 0 0.885030 0.510972 -1.165365 6 1 0 0.000000 1.021944 1.165365 7 1 0 -0.885030 -0.510972 1.165365 8 1 0 0.885030 -0.510972 1.165365 --------------------------------------------------------------------- Rotational constants (GHZ): 80.0251638 19.6902417 19.6902417 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9887314384 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 42 RedAO= T EigKep= 8.40D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 Initial guess from the checkpoint file: "/scratch/webmo-13362/254255/Gau-23430.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1296600. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -79.8303303255 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0110 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.007339900 2 6 0.000000000 0.000000000 -0.007339900 3 1 0.000302898 0.000000000 0.000476910 4 1 -0.000151449 0.000262318 0.000476910 5 1 -0.000151449 -0.000262318 0.000476910 6 1 -0.000302898 0.000000000 -0.000476910 7 1 0.000151449 0.000262318 -0.000476910 8 1 0.000151449 -0.000262318 -0.000476910 ------------------------------------------------------------------- Cartesian Forces: Max 0.007339900 RMS 0.002137594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005909171 RMS 0.001157694 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.15D-04 DEPred=-8.83D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0185D-01 Trust test= 1.04D+00 RLast= 1.01D-01 DXMaxT set to 3.02D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05425 0.05425 0.05425 0.05425 Eigenvalues --- 0.13266 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31711 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35957 RFO step: Lambda=-1.45450127D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.06294. Iteration 1 RMS(Cart)= 0.00298146 RMS(Int)= 0.00002389 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002193 ClnCor: largest displacement from symmetrization is 7.42D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91702 -0.00591 0.00043 -0.02187 -0.02144 2.89559 R2 2.06945 0.00045 0.00061 0.00159 0.00219 2.07164 R3 2.06945 0.00045 0.00061 0.00159 0.00219 2.07164 R4 2.06945 0.00045 0.00061 0.00159 0.00219 2.07164 R5 2.06945 0.00045 0.00061 0.00159 0.00219 2.07164 R6 2.06945 0.00045 0.00061 0.00159 0.00219 2.07164 R7 2.06945 0.00045 0.00061 0.00159 0.00219 2.07164 A1 1.93840 0.00033 0.00175 0.00277 0.00448 1.94288 A2 1.93840 0.00033 0.00175 0.00277 0.00448 1.94288 A3 1.93840 0.00033 0.00175 0.00277 0.00448 1.94288 A4 1.88207 -0.00035 -0.00180 -0.00293 -0.00476 1.87731 A5 1.88207 -0.00035 -0.00180 -0.00293 -0.00476 1.87731 A6 1.88207 -0.00035 -0.00180 -0.00293 -0.00476 1.87731 A7 1.93840 0.00033 0.00175 0.00277 0.00448 1.94288 A8 1.93840 0.00033 0.00175 0.00277 0.00448 1.94288 A9 1.93840 0.00033 0.00175 0.00277 0.00448 1.94288 A10 1.88207 -0.00035 -0.00180 -0.00293 -0.00476 1.87731 A11 1.88207 -0.00035 -0.00180 -0.00293 -0.00476 1.87731 A12 1.88207 -0.00035 -0.00180 -0.00293 -0.00476 1.87731 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 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 0.005909 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.010719 0.001800 NO RMS Displacement 0.002987 0.001200 NO Predicted change in Energy=-7.547333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.003861 2 6 0 0.000000 0.000000 1.536139 3 1 0 1.021250 0.000000 1.934693 4 1 0 -0.510625 0.884428 1.934693 5 1 0 -0.510625 -0.884428 1.934693 6 1 0 -1.021250 0.000000 -0.394693 7 1 0 0.510625 0.884428 -0.394693 8 1 0 0.510625 -0.884428 -0.394693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532278 0.000000 3 H 2.184277 1.096265 0.000000 4 H 2.184277 1.096265 1.768857 0.000000 5 H 2.184277 1.096265 1.768857 1.768857 0.000000 6 H 1.096265 2.184277 3.098040 2.543422 2.543422 7 H 1.096265 2.184277 2.543422 2.543422 3.098040 8 H 1.096265 2.184277 2.543422 3.098040 2.543422 6 7 8 6 H 0.000000 7 H 1.768857 0.000000 8 H 1.768857 1.768857 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.766139 2 6 0 0.000000 0.000000 -0.766139 3 1 0 0.000000 -1.021250 -1.164693 4 1 0 -0.884428 0.510625 -1.164693 5 1 0 0.884428 0.510625 -1.164693 6 1 0 0.000000 1.021250 1.164693 7 1 0 -0.884428 -0.510625 1.164693 8 1 0 0.884428 -0.510625 1.164693 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1339747 19.8629118 19.8629118 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0875967389 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 42 RedAO= T EigKep= 8.27D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 Initial guess from the checkpoint file: "/scratch/webmo-13362/254255/Gau-23430.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1296600. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8304159302 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0109 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000830242 2 6 0.000000000 0.000000000 -0.000830242 3 1 -0.000101919 0.000000000 -0.000004598 4 1 0.000050960 -0.000088265 -0.000004598 5 1 0.000050960 0.000088265 -0.000004598 6 1 0.000101919 0.000000000 0.000004598 7 1 -0.000050960 -0.000088265 0.000004598 8 1 -0.000050960 0.000088265 0.000004598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830242 RMS 0.000245039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844036 RMS 0.000167049 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.56D-05 DEPred=-7.55D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0765D-01 8.1881D-02 Trust test= 1.13D+00 RLast= 2.73D-02 DXMaxT set to 3.02D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05378 0.05378 0.05378 0.05378 Eigenvalues --- 0.12524 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.30287 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35487 RFO step: Lambda=-5.67301514D-07 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.13639. Iteration 1 RMS(Cart)= 0.00059591 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 4.04D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89559 -0.00084 -0.00292 -0.00036 -0.00328 2.89230 R2 2.07164 -0.00010 0.00030 -0.00049 -0.00019 2.07145 R3 2.07164 -0.00010 0.00030 -0.00049 -0.00019 2.07145 R4 2.07164 -0.00010 0.00030 -0.00049 -0.00019 2.07145 R5 2.07164 -0.00010 0.00030 -0.00049 -0.00019 2.07145 R6 2.07164 -0.00010 0.00030 -0.00049 -0.00019 2.07145 R7 2.07164 -0.00010 0.00030 -0.00049 -0.00019 2.07145 A1 1.94288 0.00003 0.00061 -0.00005 0.00056 1.94344 A2 1.94288 0.00003 0.00061 -0.00005 0.00056 1.94344 A3 1.94288 0.00003 0.00061 -0.00005 0.00056 1.94344 A4 1.87731 -0.00003 -0.00065 0.00006 -0.00060 1.87672 A5 1.87731 -0.00003 -0.00065 0.00006 -0.00060 1.87672 A6 1.87731 -0.00003 -0.00065 0.00006 -0.00060 1.87672 A7 1.94288 0.00003 0.00061 -0.00005 0.00056 1.94344 A8 1.94288 0.00003 0.00061 -0.00005 0.00056 1.94344 A9 1.94288 0.00003 0.00061 -0.00005 0.00056 1.94344 A10 1.87731 -0.00003 -0.00065 0.00006 -0.00060 1.87672 A11 1.87731 -0.00003 -0.00065 0.00006 -0.00060 1.87672 A12 1.87731 -0.00003 -0.00065 0.00006 -0.00060 1.87672 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 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 0.000844 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.590592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.004729 2 6 0 0.000000 0.000000 1.535271 3 1 0 1.020933 0.000000 1.934358 4 1 0 -0.510466 0.884154 1.934358 5 1 0 -0.510466 -0.884154 1.934358 6 1 0 -1.020933 0.000000 -0.394358 7 1 0 0.510466 0.884154 -0.394358 8 1 0 0.510466 -0.884154 -0.394358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530541 0.000000 3 H 2.183065 1.096164 0.000000 4 H 2.183065 1.096164 1.768308 0.000000 5 H 2.183065 1.096164 1.768308 1.768308 0.000000 6 H 1.096164 2.183065 3.097117 2.542680 2.542680 7 H 1.096164 2.183065 2.542680 2.542680 3.097117 8 H 1.096164 2.183065 2.542680 3.097117 2.542680 6 7 8 6 H 0.000000 7 H 1.768308 0.000000 8 H 1.768308 1.768308 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765271 2 6 0 0.000000 0.000000 -0.765271 3 1 0 0.000000 -1.020933 -1.164358 4 1 0 -0.884154 0.510466 -1.164358 5 1 0 0.884154 0.510466 -1.164358 6 1 0 0.000000 1.020933 1.164358 7 1 0 -0.884154 -0.510466 1.164358 8 1 0 0.884154 -0.510466 1.164358 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1837650 19.8930911 19.8930911 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1092307421 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 42 RedAO= T EigKep= 8.25D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 Initial guess from the checkpoint file: "/scratch/webmo-13362/254255/Gau-23430.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1296600. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8304174812 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0108 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000004843 2 6 0.000000000 0.000000000 0.000004843 3 1 -0.000000996 0.000000000 -0.000000218 4 1 0.000000498 -0.000000862 -0.000000218 5 1 0.000000498 0.000000862 -0.000000218 6 1 0.000000996 0.000000000 0.000000218 7 1 -0.000000498 -0.000000862 0.000000218 8 1 -0.000000498 0.000000862 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004191 RMS 0.000000925 Search for a local minimum. Step number 4 out of a maximum of 38 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 4 DE= -1.55D-06 DEPred=-1.59D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-03 DXNew= 5.0765D-01 1.1616D-02 Trust test= 9.75D-01 RLast= 3.87D-03 DXMaxT set to 3.02D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.05372 0.05372 0.05372 0.05372 Eigenvalues --- 0.12667 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.30715 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.40710417D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.99632 0.00368 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89230 0.00000 0.00001 0.00000 0.00002 2.89232 R2 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R3 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R4 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R5 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R6 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R7 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 A1 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A2 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A3 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A4 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A5 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A6 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A7 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A8 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A9 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A10 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A11 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A12 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 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 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.128797D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0962 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3508 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3508 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.3508 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.528 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.528 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.528 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3508 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3508 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.3508 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.528 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.528 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.528 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 180.0 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.004729 2 6 0 0.000000 0.000000 1.535271 3 1 0 1.020933 0.000000 1.934358 4 1 0 -0.510466 0.884154 1.934358 5 1 0 -0.510466 -0.884154 1.934358 6 1 0 -1.020933 0.000000 -0.394358 7 1 0 0.510466 0.884154 -0.394358 8 1 0 0.510466 -0.884154 -0.394358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530541 0.000000 3 H 2.183065 1.096164 0.000000 4 H 2.183065 1.096164 1.768308 0.000000 5 H 2.183065 1.096164 1.768308 1.768308 0.000000 6 H 1.096164 2.183065 3.097117 2.542680 2.542680 7 H 1.096164 2.183065 2.542680 2.542680 3.097117 8 H 1.096164 2.183065 2.542680 3.097117 2.542680 6 7 8 6 H 0.000000 7 H 1.768308 0.000000 8 H 1.768308 1.768308 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765271 2 6 0 0.000000 0.000000 -0.765271 3 1 0 0.000000 -1.020933 -1.164358 4 1 0 -0.884154 0.510466 -1.164358 5 1 0 0.884154 0.510466 -1.164358 6 1 0 0.000000 1.020933 1.164358 7 1 0 -0.884154 -0.510466 1.164358 8 1 0 0.884154 -0.510466 1.164358 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1837650 19.8930911 19.8930911 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17237 -10.17215 -0.74741 -0.61196 -0.43008 Alpha occ. eigenvalues -- -0.43008 -0.36284 -0.34007 -0.34007 Alpha virt. eigenvalues -- 0.10478 0.15604 0.16369 0.16369 0.19023 Alpha virt. eigenvalues -- 0.19023 0.24254 0.51313 0.54375 0.54375 Alpha virt. eigenvalues -- 0.63680 0.63680 0.66851 0.88299 0.88299 Alpha virt. eigenvalues -- 0.90655 0.91965 0.91965 0.97929 1.06596 Alpha virt. eigenvalues -- 1.43937 1.52623 1.52623 1.93238 1.98091 Alpha virt. eigenvalues -- 1.98091 2.27060 2.27060 2.33313 2.33313 Alpha virt. eigenvalues -- 2.58721 4.14494 4.36592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012043 0.376143 -0.034557 -0.034557 -0.034557 0.382768 2 C 0.376143 5.012043 0.382768 0.382768 0.382768 -0.034557 3 H -0.034557 0.382768 0.574865 -0.032368 -0.032368 0.004641 4 H -0.034557 0.382768 -0.032368 0.574865 -0.032368 -0.003627 5 H -0.034557 0.382768 -0.032368 -0.032368 0.574865 -0.003627 6 H 0.382768 -0.034557 0.004641 -0.003627 -0.003627 0.574865 7 H 0.382768 -0.034557 -0.003627 -0.003627 0.004641 -0.032368 8 H 0.382768 -0.034557 -0.003627 0.004641 -0.003627 -0.032368 7 8 1 C 0.382768 0.382768 2 C -0.034557 -0.034557 3 H -0.003627 -0.003627 4 H -0.003627 0.004641 5 H 0.004641 -0.003627 6 H -0.032368 -0.032368 7 H 0.574865 -0.032368 8 H -0.032368 0.574865 Mulliken charges: 1 1 C -0.432818 2 C -0.432818 3 H 0.144273 4 H 0.144273 5 H 0.144273 6 H 0.144273 7 H 0.144273 8 H 0.144273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.6805 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= -14.7142 YY= -14.7142 ZZ= -15.2308 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1722 YY= 0.1722 ZZ= -0.3444 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6611 YYYY= -28.6611 ZZZZ= -92.7240 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.1983 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5537 XXZZ= -19.1591 YYZZ= -19.1591 XXYZ= -1.1983 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.210923074206D+01 E-N=-2.680244264244D+02 KE= 7.897499415000D+01 Symmetry AG KE= 3.891622229269D+01 Symmetry BG KE= 2.084555837172D+00 Symmetry AU KE= 1.815649529360D+00 Symmetry BU KE= 3.615856649078D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.53054119 B2=1.09616368 B3=1.09616368 B4=1.09616368 B5=1.09616368 B6=1.09616368 B7=1.09616368 A1=111.35076956 A2=111.35076956 A3=111.35076956 A4=111.35076956 A5=111.35076956 A6=111.35076956 D1=120. D2=-120. D3=180. D4=-60. D5=60. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C2H6\BESSELMAN\12-Apr-2018\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H6 staggered ethane\ \0,1\C,0.,0.,0.0047294035\C,0.,0.,1.5352705965\H,1.0209328523,0.,1.934 3582018\H,-0.5104664261,0.8841537856,1.9343582018\H,-0.5104664261,-0.8 841537856,1.9343582018\H,-1.0209328523,0.,-0.3943582018\H,0.5104664261 ,0.8841537856,-0.3943582018\H,0.5104664261,-0.8841537856,-0.3943582018 \\Version=EM64L-G09RevD.01\State=1-A1G\HF=-79.8304175\RMSD=6.263e-09\R MSF=1.488e-06\Dipole=0.,0.,0.\Quadrupole=0.1280411,0.1280411,-0.256082 1,0.,0.,0.\PG=D03D [C3(C1.C1),3SGD(H2)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 47.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:21:16 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/254255/Gau-23430.chk" --------------------- C2H6 staggered ethane --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.0047294035 C,0,0.,0.,1.5352705965 H,0,1.0209328523,0.,1.9343582018 H,0,-0.5104664261,0.8841537856,1.9343582018 H,0,-0.5104664261,-0.8841537856,1.9343582018 H,0,-1.0209328523,0.,-0.3943582018 H,0,0.5104664261,0.8841537856,-0.3943582018 H,0,0.5104664261,-0.8841537856,-0.3943582018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0962 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0962 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0962 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0962 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.3508 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.3508 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.3508 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.528 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.528 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.528 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3508 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.3508 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.3508 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.528 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.528 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.528 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -60.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 60.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 60.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.004729 2 6 0 0.000000 0.000000 1.535271 3 1 0 1.020933 0.000000 1.934358 4 1 0 -0.510466 0.884154 1.934358 5 1 0 -0.510466 -0.884154 1.934358 6 1 0 -1.020933 0.000000 -0.394358 7 1 0 0.510466 0.884154 -0.394358 8 1 0 0.510466 -0.884154 -0.394358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530541 0.000000 3 H 2.183065 1.096164 0.000000 4 H 2.183065 1.096164 1.768308 0.000000 5 H 2.183065 1.096164 1.768308 1.768308 0.000000 6 H 1.096164 2.183065 3.097117 2.542680 2.542680 7 H 1.096164 2.183065 2.542680 2.542680 3.097117 8 H 1.096164 2.183065 2.542680 3.097117 2.542680 6 7 8 6 H 0.000000 7 H 1.768308 0.000000 8 H 1.768308 1.768308 0.000000 Stoichiometry C2H6 Framework group D3D[C3(C.C),3SGD(H2)] Deg. of freedom 3 Full point group D3D NOp 12 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.765271 2 6 0 0.000000 0.000000 -0.765271 3 1 0 0.000000 -1.020933 -1.164358 4 1 0 -0.884154 0.510466 -1.164358 5 1 0 0.884154 0.510466 -1.164358 6 1 0 0.000000 1.020933 1.164358 7 1 0 -0.884154 -0.510466 1.164358 8 1 0 0.884154 -0.510466 1.164358 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1837650 19.8930911 19.8930911 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of BU symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of BU symmetry. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1092307421 Hartrees. NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 42 RedAO= T EigKep= 8.25D-03 NBF= 15 6 6 15 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 6 15 Initial guess from the checkpoint file: "/scratch/webmo-13362/254255/Gau-23430.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) Keep R1 ints in memory in symmetry-blocked form, NReq=1296600. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -79.8304174812 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0108 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1272736. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.30D-15 1.11D-08 XBig12= 1.22D+01 1.87D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.30D-15 1.11D-08 XBig12= 3.96D-01 2.47D-01. 9 vectors produced by pass 2 Test12= 3.30D-15 1.11D-08 XBig12= 2.93D-03 1.83D-02. 9 vectors produced by pass 3 Test12= 3.30D-15 1.11D-08 XBig12= 1.68D-05 1.11D-03. 9 vectors produced by pass 4 Test12= 3.30D-15 1.11D-08 XBig12= 2.83D-08 4.86D-05. 8 vectors produced by pass 5 Test12= 3.30D-15 1.11D-08 XBig12= 2.39D-11 1.86D-06. 3 vectors produced by pass 6 Test12= 3.30D-15 1.11D-08 XBig12= 1.53D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.92D-17 Solved reduced A of dimension 56 with 9 vectors. Isotropic polarizability for W= 0.000000 22.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1G) (A2U) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.17237 -10.17215 -0.74741 -0.61196 -0.43008 Alpha occ. eigenvalues -- -0.43008 -0.36284 -0.34007 -0.34007 Alpha virt. eigenvalues -- 0.10478 0.15604 0.16369 0.16369 0.19023 Alpha virt. eigenvalues -- 0.19023 0.24254 0.51313 0.54375 0.54375 Alpha virt. eigenvalues -- 0.63680 0.63680 0.66851 0.88299 0.88299 Alpha virt. eigenvalues -- 0.90655 0.91965 0.91965 0.97929 1.06596 Alpha virt. eigenvalues -- 1.43937 1.52623 1.52623 1.93238 1.98091 Alpha virt. eigenvalues -- 1.98091 2.27060 2.27060 2.33313 2.33313 Alpha virt. eigenvalues -- 2.58721 4.14494 4.36592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012043 0.376143 -0.034557 -0.034557 -0.034557 0.382768 2 C 0.376143 5.012043 0.382768 0.382768 0.382768 -0.034557 3 H -0.034557 0.382768 0.574865 -0.032368 -0.032368 0.004641 4 H -0.034557 0.382768 -0.032368 0.574865 -0.032368 -0.003627 5 H -0.034557 0.382768 -0.032368 -0.032368 0.574865 -0.003627 6 H 0.382768 -0.034557 0.004641 -0.003627 -0.003627 0.574865 7 H 0.382768 -0.034557 -0.003627 -0.003627 0.004641 -0.032368 8 H 0.382768 -0.034557 -0.003627 0.004641 -0.003627 -0.032368 7 8 1 C 0.382768 0.382768 2 C -0.034557 -0.034557 3 H -0.003627 -0.003627 4 H -0.003627 0.004641 5 H 0.004641 -0.003627 6 H -0.032368 -0.032368 7 H 0.574865 -0.032368 8 H -0.032368 0.574865 Mulliken charges: 1 1 C -0.432818 2 C -0.432818 3 H 0.144273 4 H 0.144273 5 H 0.144273 6 H 0.144273 7 H 0.144273 8 H 0.144273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 APT charges: 1 1 C 0.106651 2 C 0.106651 3 H -0.035552 4 H -0.035551 5 H -0.035551 6 H -0.035552 7 H -0.035551 8 H -0.035551 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 C -0.000002 Electronic spatial extent (au): = 109.6805 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= -14.7142 YY= -14.7142 ZZ= -15.2308 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1722 YY= 0.1722 ZZ= -0.3444 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6611 YYYY= -28.6611 ZZZZ= -92.7240 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.1983 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5537 XXZZ= -19.1591 YYZZ= -19.1591 XXYZ= -1.1983 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.210923074206D+01 E-N=-2.680244267488D+02 KE= 7.897499423555D+01 Symmetry AG KE= 3.891622233695D+01 Symmetry BG KE= 2.084555852607D+00 Symmetry AU KE= 1.815649536022D+00 Symmetry BU KE= 3.615856650997D+01 Exact polarizability: 22.415 0.000 22.415 0.000 0.000 23.935 Approx polarizability: 28.748 0.000 28.748 0.000 0.000 27.507 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -25.1545 -25.0949 -15.8099 -0.0069 -0.0063 -0.0041 Low frequencies --- 312.8697 831.9539 831.9541 Diagonal vibrational polarizability: 0.4702852 0.4702341 0.1743939 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1U EU EU Frequencies -- 312.8697 831.9539 831.9541 Red. masses -- 1.0078 1.0576 1.0576 Frc consts -- 0.0581 0.4313 0.4313 IR Inten -- 0.0000 4.6716 4.6703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 3 1 -0.41 0.00 0.00 0.22 0.00 0.00 0.00 -0.16 0.51 4 1 0.20 0.35 0.00 0.17 0.03 -0.44 -0.03 -0.21 -0.25 5 1 0.20 -0.35 0.00 0.17 -0.03 0.44 0.03 -0.21 -0.25 6 1 -0.41 0.00 0.00 0.22 0.00 0.00 0.00 -0.16 0.51 7 1 0.20 -0.35 0.00 0.17 -0.03 0.44 0.03 -0.21 -0.25 8 1 0.20 0.35 0.00 0.17 0.03 -0.44 -0.03 -0.21 -0.25 4 5 6 A1G EG EG Frequencies -- 1010.0524 1235.1572 1235.1604 Red. masses -- 3.2522 1.4647 1.4647 Frc consts -- 1.9548 1.3166 1.3166 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 0.00 0.14 0.00 0.14 0.00 0.00 2 6 0.00 0.00 -0.32 0.00 -0.14 0.00 -0.14 0.00 0.00 3 1 0.00 0.01 -0.36 0.00 0.06 -0.50 0.25 0.00 0.00 4 1 0.01 -0.01 -0.36 0.08 0.20 0.25 0.11 0.08 -0.43 5 1 -0.01 -0.01 -0.36 -0.08 0.20 0.25 0.11 -0.08 0.43 6 1 0.00 -0.01 0.36 0.00 -0.06 0.50 -0.25 0.00 0.00 7 1 0.01 0.01 0.36 0.08 -0.20 -0.25 -0.11 0.08 -0.43 8 1 -0.01 0.01 0.36 -0.08 -0.20 -0.25 -0.11 -0.08 0.43 7 8 9 A2U A1G EG Frequencies -- 1432.2952 1453.8835 1531.9553 Red. masses -- 1.1980 1.2568 1.0198 Frc consts -- 1.4480 1.5652 1.4102 IR Inten -- 0.2606 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.11 0.02 0.00 0.00 2 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.02 0.00 0.00 3 1 0.00 0.17 -0.37 0.00 -0.17 0.36 0.49 0.00 0.00 4 1 0.14 -0.08 -0.37 -0.15 0.09 0.36 0.03 0.26 0.25 5 1 -0.14 -0.08 -0.37 0.15 0.09 0.36 0.03 -0.26 -0.25 6 1 0.00 0.17 -0.37 0.00 0.17 -0.36 -0.49 0.00 0.00 7 1 -0.14 -0.08 -0.37 -0.15 -0.09 -0.36 -0.03 0.26 0.25 8 1 0.14 -0.08 -0.37 0.15 -0.09 -0.36 -0.03 -0.26 -0.25 10 11 12 EG EU EU Frequencies -- 1531.9559 1537.5988 1537.6006 Red. masses -- 1.0198 1.0620 1.0620 Frc consts -- 1.4102 1.4793 1.4793 IR Inten -- 0.0000 7.4660 7.4680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 2 6 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 0.05 0.00 3 1 0.00 -0.12 0.28 0.52 0.00 0.00 0.00 0.12 -0.22 4 1 0.26 0.34 -0.14 0.04 0.28 0.19 -0.28 -0.36 0.11 5 1 -0.26 0.34 -0.14 0.04 -0.28 -0.19 0.28 -0.36 0.11 6 1 0.00 0.12 -0.28 0.52 0.00 0.00 0.00 0.12 -0.22 7 1 0.26 -0.34 0.14 0.04 -0.28 -0.19 0.28 -0.36 0.11 8 1 -0.26 -0.34 0.14 0.04 0.28 0.19 -0.28 -0.36 0.11 13 14 15 A1G A2U EG Frequencies -- 3047.7987 3048.6419 3099.2154 Red. masses -- 1.0367 1.0343 1.1021 Frc consts -- 5.6736 5.6638 6.2368 IR Inten -- 0.0000 59.0491 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.07 0.00 2 6 0.00 0.00 0.04 0.00 0.00 0.03 0.00 -0.07 0.00 3 1 0.00 -0.38 -0.14 0.00 -0.38 -0.14 0.00 0.54 0.20 4 1 -0.33 0.19 -0.14 -0.33 0.19 -0.14 -0.24 0.12 -0.10 5 1 0.33 0.19 -0.14 0.33 0.19 -0.14 0.24 0.12 -0.10 6 1 0.00 0.38 0.14 0.00 -0.38 -0.14 0.00 -0.54 -0.20 7 1 -0.33 -0.19 0.14 0.33 0.19 -0.14 -0.24 -0.12 0.10 8 1 0.33 -0.19 0.14 -0.33 0.19 -0.14 0.24 -0.12 0.10 16 17 18 EG EU EU Frequencies -- 3099.2155 3123.5926 3123.5944 Red. masses -- 1.1021 1.1030 1.1030 Frc consts -- 6.2368 6.3409 6.3409 IR Inten -- 0.0000 73.8407 73.8329 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.00 2 6 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.07 0.00 3 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.54 -0.21 4 1 0.40 -0.24 0.18 -0.40 0.24 -0.18 0.24 -0.12 0.10 5 1 0.40 0.24 -0.18 -0.40 -0.24 0.18 -0.24 -0.12 0.10 6 1 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.54 -0.21 7 1 -0.40 -0.24 0.18 -0.40 -0.24 0.18 -0.24 -0.12 0.10 8 1 -0.40 0.24 -0.18 -0.40 0.24 -0.18 0.24 -0.12 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 30.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 22.507564 90.722010 90.722010 X 0.000000 0.991600 0.129339 Y 0.000000 -0.129339 0.991600 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.84821 0.95472 0.95472 Rotational constants (GHZ): 80.18376 19.89309 19.89309 Zero-point vibrational energy 197530.3 (Joules/Mol) 47.21089 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 450.15 1196.99 1196.99 1453.24 1777.11 (Kelvin) 1777.12 2060.75 2091.81 2204.14 2204.14 2212.26 2212.26 4385.10 4386.31 4459.07 4459.07 4494.15 4494.15 Zero-point correction= 0.075235 (Hartree/Particle) Thermal correction to Energy= 0.078706 Thermal correction to Enthalpy= 0.079650 Thermal correction to Gibbs Free Energy= 0.053815 Sum of electronic and zero-point Energies= -79.755182 Sum of electronic and thermal Energies= -79.751712 Sum of electronic and thermal Enthalpies= -79.750768 Sum of electronic and thermal Free Energies= -79.776602 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.388 9.991 54.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.294 Vibrational 47.611 4.029 1.945 Vibration 1 0.701 1.649 1.347 Q Log10(Q) Ln(Q) Total Bot 0.176465D-24 -24.753342 -56.996677 Total V=0 0.711928D+10 9.852436 22.686073 Vib (Bot) 0.335683D-34 -34.474070 -79.379480 Vib (Bot) 1 0.603373D+00 -0.219414 -0.505221 Vib (V=0) 0.135428D+01 0.131708 0.303270 Vib (V=0) 1 0.128362D+01 0.108436 0.249683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.812030D+03 2.909572 6.699537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000004863 2 6 0.000000000 0.000000000 0.000004863 3 1 -0.000000996 0.000000000 -0.000000219 4 1 0.000000498 -0.000000862 -0.000000219 5 1 0.000000498 0.000000862 -0.000000219 6 1 0.000000996 0.000000000 0.000000219 7 1 -0.000000498 -0.000000862 0.000000219 8 1 -0.000000498 0.000000862 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004207 RMS 0.000000927 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00232 0.04649 0.04649 0.04870 0.04870 Eigenvalues --- 0.12420 0.12594 0.12594 0.12849 0.18088 Eigenvalues --- 0.18089 0.30700 0.33505 0.33505 0.33770 Eigenvalues --- 0.33770 0.34601 0.34825 Angle between quadratic step and forces= 15.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.60D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89230 0.00000 0.00000 0.00002 0.00002 2.89232 R2 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R3 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R4 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R5 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R6 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 R7 2.07145 0.00000 0.00000 0.00000 0.00000 2.07145 A1 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A2 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A3 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A4 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A5 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A6 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A7 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A8 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A9 1.94344 0.00000 0.00000 0.00000 0.00000 1.94344 A10 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A11 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 A12 1.87672 0.00000 0.00000 0.00000 0.00000 1.87672 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 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 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 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.127708D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5305 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0962 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0962 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0962 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0962 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3508 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3508 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.3508 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.528 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.528 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.528 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3508 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3508 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.3508 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.528 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.528 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.528 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 60.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) -180.0 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C2H6\BESSELMAN\12-Apr-2018\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C2H6 staggered ethane\\0,1\C,0.,0.,0.0047294035\C,0.,0.,1.5352705965 \H,1.0209328523,0.,1.9343582018\H,-0.5104664261,0.8841537856,1.9343582 018\H,-0.5104664261,-0.8841537856,1.9343582018\H,-1.0209328523,0.,-0.3 943582018\H,0.5104664261,0.8841537856,-0.3943582018\H,0.5104664261,-0. 8841537856,-0.3943582018\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-79. 8304175\RMSD=1.259e-09\RMSF=1.493e-06\ZeroPoint=0.0752353\Thermal=0.07 87056\Dipole=0.,0.,0.\DipoleDeriv=0.1179317,0.,0.0000399,0.,0.1179515, 0.,-0.0000034,0.,0.0840709,0.1179317,0.,0.0000399,0.,0.1179515,0.,-0.0 000034,0.,0.0840709,-0.1413605,0.,-0.0961111,0.,0.0627357,0.,-0.070202 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022\\\@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 26.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:21:19 2018.