Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359137/Gau-14638.inp" -scrdir="/scratch/webmo-13362/359137/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14639. 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 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- Ethane (C2H6) ------------- 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 1.53157 B2 1.11471 B3 1.11471 B4 1.11471 B5 1.11471 B6 1.11471 B7 1.11471 A1 110.99483 A2 110.99483 A3 110.99483 A4 110.99483 A5 110.99483 A6 110.99483 D1 120. D2 -120. D3 60. D4 -180. D5 -60. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 estimate D2E/DX2 ! ! R2 R(1,6) 1.1147 estimate D2E/DX2 ! ! R3 R(1,7) 1.1147 estimate D2E/DX2 ! ! R4 R(1,8) 1.1147 estimate D2E/DX2 ! ! R5 R(2,3) 1.1147 estimate D2E/DX2 ! ! R6 R(2,4) 1.1147 estimate D2E/DX2 ! ! R7 R(2,5) 1.1147 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9948 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.9948 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.9948 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.9056 estimate D2E/DX2 ! ! A5 A(6,1,8) 107.9056 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.9056 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.9948 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.9948 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.9948 estimate D2E/DX2 ! ! A10 A(3,2,4) 107.9056 estimate D2E/DX2 ! ! A11 A(3,2,5) 107.9056 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.9056 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,4) -60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,5) 60.0 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(8,1,2,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.531570 3 1 0 1.040712 0.000000 1.930954 4 1 0 -0.520356 0.901283 1.930954 5 1 0 -0.520356 -0.901283 1.930954 6 1 0 0.520356 -0.901283 -0.399384 7 1 0 -1.040712 0.000000 -0.399384 8 1 0 0.520356 0.901283 -0.399384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531570 0.000000 3 H 2.193551 1.114714 0.000000 4 H 2.193551 1.114714 1.802565 0.000000 5 H 2.193551 1.114714 1.802565 1.802565 0.000000 6 H 1.114714 2.193551 2.552167 3.124548 2.552167 7 H 1.114714 2.193551 3.124548 2.552167 2.552167 8 H 1.114714 2.193551 2.552167 2.552167 3.124548 6 7 8 6 H 0.000000 7 H 1.802565 0.000000 8 H 1.802565 1.802565 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 0.765785 2 6 0 0.000000 0.000000 -0.765785 3 1 0 0.901283 0.520356 -1.165169 4 1 0 0.000000 -1.040712 -1.165169 5 1 0 -0.901283 0.520356 -1.165169 6 1 0 0.000000 1.040712 1.165169 7 1 0 -0.901283 -0.520356 1.165169 8 1 0 0.901283 -0.520356 1.165169 --------------------------------------------------------------------- Rotational constants (GHZ): 77.1649466 19.7735266 19.7735266 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 41.7266692148 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 42 RedAO= T EigKep= 8.43D-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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1G) (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=1275282. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -79.2254142827 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0034 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9724873969D-02 E2= -0.2874636965D-01 alpha-beta T2 = 0.7094966784D-01 E2= -0.2100851845D+00 beta-beta T2 = 0.9724873969D-02 E2= -0.2874636965D-01 ANorm= 0.1044221919D+01 E2 = -0.2675779238D+00 EUMP2 = -0.79492992206484D+02 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=1259775. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.28D-03 Max=3.25D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.91D-03 Max=1.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.35D-04 Max=1.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.92D-05 Max=1.93D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.53D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.34D-07 Max=1.80D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.49D-08 Max=1.53D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.60D-09 Max=1.62D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.06D-10 Max=7.35D-10 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=9.24D-12 Max=6.81D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. 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 -- -11.22222 -11.22165 -1.01149 -0.83142 -0.59090 Alpha occ. eigenvalues -- -0.59090 -0.50723 -0.48128 -0.48128 Alpha virt. eigenvalues -- 0.23791 0.29660 0.30788 0.30788 0.33334 Alpha virt. eigenvalues -- 0.33334 0.40902 0.70929 0.74814 0.74814 Alpha virt. eigenvalues -- 0.85733 0.85733 0.93539 1.13745 1.13745 Alpha virt. eigenvalues -- 1.16960 1.18344 1.18344 1.22774 1.26889 Alpha virt. eigenvalues -- 1.67787 1.80217 1.80217 2.24202 2.28812 Alpha virt. eigenvalues -- 2.28812 2.58027 2.58027 2.64309 2.64309 Alpha virt. eigenvalues -- 2.93222 4.55836 4.78349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.087348 0.319771 -0.037826 -0.037826 -0.037826 0.390889 2 C 0.319771 5.087348 0.390889 0.390889 0.390889 -0.037826 3 H -0.037826 0.390889 0.549572 -0.028174 -0.028174 -0.002732 4 H -0.037826 0.390889 -0.028174 0.549572 -0.028174 0.003741 5 H -0.037826 0.390889 -0.028174 -0.028174 0.549572 -0.002732 6 H 0.390889 -0.037826 -0.002732 0.003741 -0.002732 0.549572 7 H 0.390889 -0.037826 0.003741 -0.002732 -0.002732 -0.028174 8 H 0.390889 -0.037826 -0.002732 -0.002732 0.003741 -0.028174 7 8 1 C 0.390889 0.390889 2 C -0.037826 -0.037826 3 H 0.003741 -0.002732 4 H -0.002732 -0.002732 5 H -0.002732 0.003741 6 H -0.028174 -0.028174 7 H 0.549572 -0.028174 8 H -0.028174 0.549572 Mulliken charges: 1 1 C -0.466306 2 C -0.466306 3 H 0.155435 4 H 0.155435 5 H 0.155435 6 H 0.155435 7 H 0.155435 8 H 0.155435 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): = 111.5221 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= -15.0432 YY= -15.0432 ZZ= -15.7748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2438 YY= 0.2438 ZZ= -0.4877 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= -29.8889 YYYY= -29.8889 ZZZZ= -95.6398 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.3765 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9630 XXZZ= -19.7977 YYZZ= -19.7977 XXYZ= -1.3765 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172666921478D+01 E-N=-2.669810170817D+02 KE= 7.895358656551D+01 Symmetry AG KE= 3.893998568500D+01 Symmetry BG KE= 2.020183645466D+00 Symmetry AU KE= 1.755938883566D+00 Symmetry BU KE= 3.623747835147D+01 Calling FoFJK, ICntrl= 10002127 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 -0.009172698 2 6 0.000000000 0.000000000 0.009172698 3 1 -0.013156102 0.000000000 -0.004302553 4 1 0.006578051 -0.011393519 -0.004302553 5 1 0.006578051 0.011393519 -0.004302553 6 1 -0.006578051 0.011393519 0.004302553 7 1 0.013156102 0.000000000 0.004302553 8 1 -0.006578051 -0.011393519 0.004302553 ------------------------------------------------------------------- Cartesian Forces: Max 0.013156102 RMS 0.007410147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013824240 RMS 0.006455137 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 --- 0.00348 0.05512 0.05512 0.05512 0.05512 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.29279 0.32106 0.32106 0.32106 Eigenvalues --- 0.32106 0.32106 0.32106 RFO step: Lambda=-3.61616792D-03 EMin= 3.48335101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02087075 RMS(Int)= 0.00006603 Iteration 2 RMS(Cart)= 0.00009263 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000565 ClnCor: largest displacement from symmetrization is 2.02D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89425 -0.00373 0.00000 -0.01260 -0.01260 2.88165 R2 2.10650 -0.01382 0.00000 -0.04258 -0.04258 2.06393 R3 2.10650 -0.01382 0.00000 -0.04258 -0.04258 2.06393 R4 2.10650 -0.01382 0.00000 -0.04258 -0.04258 2.06393 R5 2.10650 -0.01382 0.00000 -0.04258 -0.04258 2.06393 R6 2.10650 -0.01382 0.00000 -0.04258 -0.04258 2.06393 R7 2.10650 -0.01382 0.00000 -0.04258 -0.04258 2.06393 A1 1.93723 0.00069 0.00000 0.00425 0.00424 1.94146 A2 1.93723 0.00069 0.00000 0.00425 0.00424 1.94146 A3 1.93723 0.00069 0.00000 0.00425 0.00424 1.94146 A4 1.88331 -0.00073 0.00000 -0.00448 -0.00449 1.87882 A5 1.88331 -0.00073 0.00000 -0.00448 -0.00449 1.87882 A6 1.88331 -0.00073 0.00000 -0.00448 -0.00449 1.87882 A7 1.93723 0.00069 0.00000 0.00425 0.00424 1.94146 A8 1.93723 0.00069 0.00000 0.00425 0.00424 1.94146 A9 1.93723 0.00069 0.00000 0.00425 0.00424 1.94146 A10 1.88331 -0.00073 0.00000 -0.00448 -0.00449 1.87882 A11 1.88331 -0.00073 0.00000 -0.00448 -0.00449 1.87882 A12 1.88331 -0.00073 0.00000 -0.00448 -0.00449 1.87882 D1 1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013824 0.000450 NO RMS Force 0.006455 0.000300 NO Maximum Displacement 0.042903 0.001800 NO RMS Displacement 0.020874 0.001200 NO Predicted change in Energy=-1.828449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.003334 2 6 0 0.000000 0.000000 1.528236 3 1 0 1.018008 0.000000 1.923865 4 1 0 -0.509004 0.881621 1.923865 5 1 0 -0.509004 -0.881621 1.923865 6 1 0 0.509004 -0.881621 -0.392295 7 1 0 -1.018008 0.000000 -0.392295 8 1 0 0.509004 0.881621 -0.392295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524902 0.000000 3 H 2.173656 1.092183 0.000000 4 H 2.173656 1.092183 1.763242 0.000000 5 H 2.173656 1.092183 1.763242 1.763242 0.000000 6 H 1.092183 2.173656 2.530008 3.083823 2.530008 7 H 1.092183 2.173656 3.083823 2.530008 2.530008 8 H 1.092183 2.173656 2.530008 2.530008 3.083823 6 7 8 6 H 0.000000 7 H 1.763242 0.000000 8 H 1.763242 1.763242 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 0.762451 2 6 0 0.000000 0.000000 -0.762451 3 1 0 0.881621 0.509004 -1.158080 4 1 0 0.000000 -1.018008 -1.158080 5 1 0 -0.881621 0.509004 -1.158080 6 1 0 0.000000 1.018008 1.158080 7 1 0 -0.881621 -0.509004 1.158080 8 1 0 0.881621 -0.509004 1.158080 --------------------------------------------------------------------- Rotational constants (GHZ): 80.6451457 20.0585647 20.0585647 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 42.2700003501 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 42 RedAO= T EigKep= 8.09D-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-13362/359137/Gau-14639.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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=1275282. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -79.2285793929 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9610492637D-02 E2= -0.2876825175D-01 alpha-beta T2 = 0.6920724849D-01 E2= -0.2086202516D+00 beta-beta T2 = 0.9610492637D-02 E2= -0.2876825175D-01 ANorm= 0.1043277640D+01 E2 = -0.2661567551D+00 EUMP2 = -0.79494736147975D+02 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=1259889. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.11D-03 Max=3.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.84D-03 Max=1.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.72D-05 Max=1.83D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.41D-06 Max=1.49D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-07 Max=1.73D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.17D-08 Max=9.06D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-09 Max=1.29D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.01D-11 Max=6.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000044979 2 6 0.000000000 0.000000000 0.000044979 3 1 0.000752959 0.000000000 0.000151315 4 1 -0.000376480 0.000652082 0.000151315 5 1 -0.000376480 -0.000652082 0.000151315 6 1 0.000376480 -0.000652082 -0.000151315 7 1 -0.000752959 0.000000000 -0.000151315 8 1 0.000376480 0.000652082 -0.000151315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752959 RMS 0.000384226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756634 RMS 0.000372831 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.74D-03 DEPred=-1.83D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1841D-01 Trust test= 9.54D-01 RLast= 1.06D-01 DXMaxT set to 3.18D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.05468 0.05468 0.05468 0.05468 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16048 0.29315 0.32106 0.32106 0.32106 Eigenvalues --- 0.32106 0.32106 0.34180 RFO step: Lambda=-7.97394151D-07 EMin= 3.48335101D-03 Quartic linear search produced a step of -0.05102. Iteration 1 RMS(Cart)= 0.00116309 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 4.60D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88165 0.00050 0.00064 0.00092 0.00156 2.88321 R2 2.06393 0.00076 0.00217 -0.00011 0.00207 2.06599 R3 2.06393 0.00076 0.00217 -0.00011 0.00207 2.06599 R4 2.06393 0.00076 0.00217 -0.00011 0.00207 2.06599 R5 2.06393 0.00076 0.00217 -0.00011 0.00207 2.06599 R6 2.06393 0.00076 0.00217 -0.00011 0.00207 2.06599 R7 2.06393 0.00076 0.00217 -0.00011 0.00207 2.06599 A1 1.94146 -0.00013 -0.00022 -0.00051 -0.00072 1.94074 A2 1.94146 -0.00013 -0.00022 -0.00051 -0.00072 1.94074 A3 1.94146 -0.00013 -0.00022 -0.00051 -0.00072 1.94074 A4 1.87882 0.00014 0.00023 0.00054 0.00077 1.87959 A5 1.87882 0.00014 0.00023 0.00054 0.00077 1.87959 A6 1.87882 0.00014 0.00023 0.00054 0.00077 1.87959 A7 1.94146 -0.00013 -0.00022 -0.00051 -0.00072 1.94074 A8 1.94146 -0.00013 -0.00022 -0.00051 -0.00072 1.94074 A9 1.94146 -0.00013 -0.00022 -0.00051 -0.00072 1.94074 A10 1.87882 0.00014 0.00023 0.00054 0.00077 1.87959 A11 1.87882 0.00014 0.00023 0.00054 0.00077 1.87959 A12 1.87882 0.00014 0.00023 0.00054 0.00077 1.87959 D1 1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.002468 0.001800 NO RMS Displacement 0.001163 0.001200 YES Predicted change in Energy=-5.970562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.002921 2 6 0 0.000000 0.000000 1.528649 3 1 0 1.019314 0.000000 1.923936 4 1 0 -0.509657 0.882752 1.923936 5 1 0 -0.509657 -0.882752 1.923936 6 1 0 0.509657 -0.882752 -0.392366 7 1 0 -1.019314 0.000000 -0.392366 8 1 0 0.509657 0.882752 -0.392366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525729 0.000000 3 H 2.174696 1.093276 0.000000 4 H 2.174696 1.093276 1.765504 0.000000 5 H 2.174696 1.093276 1.765504 1.765504 0.000000 6 H 1.093276 2.174696 2.530664 3.085655 2.530664 7 H 1.093276 2.174696 3.085655 2.530664 2.530664 8 H 1.093276 2.174696 2.530664 2.530664 3.085655 6 7 8 6 H 0.000000 7 H 1.765504 0.000000 8 H 1.765504 1.765504 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 0.762864 2 6 0 0.000000 0.000000 -0.762864 3 1 0 0.882752 0.509657 -1.158151 4 1 0 0.000000 -1.019314 -1.158151 5 1 0 -0.882752 0.509657 -1.158151 6 1 0 0.000000 1.019314 1.158151 7 1 0 -0.882752 -0.509657 1.158151 8 1 0 0.882752 -0.509657 1.158151 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4386068 20.0393365 20.0393365 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 42.2386509700 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 42 RedAO= T EigKep= 8.11D-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-13362/359137/Gau-14639.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=1275282. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -79.2285170053 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9616294941D-02 E2= -0.2876577264D-01 alpha-beta T2 = 0.6929642211D-01 E2= -0.2086934021D+00 beta-beta T2 = 0.9616294941D-02 E2= -0.2876577264D-01 ANorm= 0.1043325938D+01 E2 = -0.2662249474D+00 EUMP2 = -0.79494741952685D+02 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=1259889. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.12D-03 Max=3.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.84D-03 Max=1.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.73D-05 Max=1.84D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.42D-06 Max=1.49D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-07 Max=1.73D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-08 Max=9.01D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-09 Max=1.29D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.05D-11 Max=6.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000178813 2 6 0.000000000 0.000000000 0.000178813 3 1 0.000001182 0.000000000 -0.000026866 4 1 -0.000000591 0.000001024 -0.000026866 5 1 -0.000000591 -0.000001024 -0.000026866 6 1 0.000000591 -0.000001024 0.000026866 7 1 -0.000001182 0.000000000 0.000026866 8 1 0.000000591 0.000001024 0.000026866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178813 RMS 0.000053341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098216 RMS 0.000025289 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.80D-06 DEPred=-5.97D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-03 DXNew= 5.3550D-01 1.7691D-02 Trust test= 9.72D-01 RLast= 5.90D-03 DXMaxT set to 3.18D-01 ITU= 1 1 0 Eigenvalues --- 0.00348 0.05475 0.05475 0.05475 0.05475 Eigenvalues --- 0.15413 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28585 0.32106 0.32106 0.32106 Eigenvalues --- 0.32106 0.32106 0.37485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.90779842D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02489 -0.02489 Iteration 1 RMS(Cart)= 0.00009543 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.57D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88321 0.00010 0.00004 0.00032 0.00036 2.88356 R2 2.06599 -0.00001 0.00005 -0.00007 -0.00002 2.06598 R3 2.06599 -0.00001 0.00005 -0.00007 -0.00002 2.06598 R4 2.06599 -0.00001 0.00005 -0.00007 -0.00002 2.06598 R5 2.06599 -0.00001 0.00005 -0.00007 -0.00002 2.06598 R6 2.06599 -0.00001 0.00005 -0.00007 -0.00002 2.06598 R7 2.06599 -0.00001 0.00005 -0.00007 -0.00002 2.06598 A1 1.94074 -0.00002 -0.00002 -0.00015 -0.00016 1.94057 A2 1.94074 -0.00002 -0.00002 -0.00015 -0.00016 1.94057 A3 1.94074 -0.00002 -0.00002 -0.00015 -0.00016 1.94057 A4 1.87959 0.00003 0.00002 0.00015 0.00017 1.87976 A5 1.87959 0.00003 0.00002 0.00015 0.00017 1.87976 A6 1.87959 0.00003 0.00002 0.00015 0.00017 1.87976 A7 1.94074 -0.00002 -0.00002 -0.00015 -0.00016 1.94057 A8 1.94074 -0.00002 -0.00002 -0.00015 -0.00016 1.94057 A9 1.94074 -0.00002 -0.00002 -0.00015 -0.00016 1.94057 A10 1.87959 0.00003 0.00002 0.00015 0.00017 1.87976 A11 1.87959 0.00003 0.00002 0.00015 0.00017 1.87976 A12 1.87959 0.00003 0.00002 0.00015 0.00017 1.87976 D1 1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-4.375191D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1961 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1961 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1961 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6926 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6926 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.6926 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1961 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.1961 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.1961 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.6926 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6926 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) -60.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 60.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -60.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 60.0 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) 180.0 -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 0.002921 2 6 0 0.000000 0.000000 1.528649 3 1 0 1.019314 0.000000 1.923936 4 1 0 -0.509657 0.882752 1.923936 5 1 0 -0.509657 -0.882752 1.923936 6 1 0 0.509657 -0.882752 -0.392366 7 1 0 -1.019314 0.000000 -0.392366 8 1 0 0.509657 0.882752 -0.392366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525729 0.000000 3 H 2.174696 1.093276 0.000000 4 H 2.174696 1.093276 1.765504 0.000000 5 H 2.174696 1.093276 1.765504 1.765504 0.000000 6 H 1.093276 2.174696 2.530664 3.085655 2.530664 7 H 1.093276 2.174696 3.085655 2.530664 2.530664 8 H 1.093276 2.174696 2.530664 2.530664 3.085655 6 7 8 6 H 0.000000 7 H 1.765504 0.000000 8 H 1.765504 1.765504 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 0.762864 2 6 0 0.000000 0.000000 -0.762864 3 1 0 0.882752 0.509657 -1.158151 4 1 0 0.000000 -1.019314 -1.158151 5 1 0 -0.882752 0.509657 -1.158151 6 1 0 0.000000 1.019314 1.158151 7 1 0 -0.882752 -0.509657 1.158151 8 1 0 0.882752 -0.509657 1.158151 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4386068 20.0393365 20.0393365 ********************************************************************** 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 -- -11.21318 -11.21259 -1.01742 -0.84022 -0.59623 Alpha occ. eigenvalues -- -0.59623 -0.50958 -0.48584 -0.48584 Alpha virt. eigenvalues -- 0.24173 0.30129 0.31517 0.31517 0.33769 Alpha virt. eigenvalues -- 0.33769 0.41293 0.70683 0.74147 0.74147 Alpha virt. eigenvalues -- 0.84971 0.84971 0.94318 1.15291 1.15291 Alpha virt. eigenvalues -- 1.20083 1.20130 1.20130 1.25433 1.27610 Alpha virt. eigenvalues -- 1.68654 1.80302 1.80302 2.25543 2.29230 Alpha virt. eigenvalues -- 2.29230 2.61267 2.61267 2.67212 2.67212 Alpha virt. eigenvalues -- 2.93975 4.57600 4.79405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077929 0.326120 -0.037785 -0.037785 -0.037785 0.394134 2 C 0.326120 5.077929 0.394134 0.394134 0.394134 -0.037785 3 H -0.037785 0.394134 0.546290 -0.029275 -0.029275 -0.002870 4 H -0.037785 0.394134 -0.029275 0.546290 -0.029275 0.003950 5 H -0.037785 0.394134 -0.029275 -0.029275 0.546290 -0.002870 6 H 0.394134 -0.037785 -0.002870 0.003950 -0.002870 0.546290 7 H 0.394134 -0.037785 0.003950 -0.002870 -0.002870 -0.029275 8 H 0.394134 -0.037785 -0.002870 -0.002870 0.003950 -0.029275 7 8 1 C 0.394134 0.394134 2 C -0.037785 -0.037785 3 H 0.003950 -0.002870 4 H -0.002870 -0.002870 5 H -0.002870 0.003950 6 H -0.029275 -0.029275 7 H 0.546290 -0.029275 8 H -0.029275 0.546290 Mulliken charges: 1 1 C -0.473097 2 C -0.473097 3 H 0.157699 4 H 0.157699 5 H 0.157699 6 H 0.157699 7 H 0.157699 8 H 0.157699 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): = 109.7680 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= -14.9501 YY= -14.9501 ZZ= -15.5992 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2163 YY= 0.2163 ZZ= -0.4327 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= -28.9369 YYYY= -28.9369 ZZZZ= -93.5282 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2531 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6456 XXZZ= -19.4036 YYZZ= -19.4036 XXYZ= -1.2531 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.223865097005D+01 E-N=-2.681581473472D+02 KE= 7.913809109520D+01 Symmetry AG KE= 3.900908116702D+01 Symmetry BG KE= 2.057164740202D+00 Symmetry AU KE= 1.784589862359D+00 Symmetry BU KE= 3.628725532562D+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=1.52572881 B2=1.09327648 B3=1.09327648 B4=1.09327648 B5=1.09327648 B6=1.09327648 B7=1.09327648 A1=111.19613779 A2=111.19613779 A3=111.19613779 A4=111.19613779 A5=111.19613779 A6=111.19613779 D1=120. D2=-120. D3=60. D4=180. D5=-60. 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H6\ZDANOVSKAIA\06-Apr-201 9\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Ethane (C2H6)\\0,1\C, 0.,0.,0.0029206636\C,0.,0.,1.5286494694\H,1.0193143335,0.,1.9239363979 \H,-0.5096571668,0.8827521073,1.9239363979\H,-0.5096571668,-0.88275210 73,1.9239363979\H,0.5096571668,-0.8827521073,-0.3923662649\H,-1.019314 3335,0.,-0.3923662649\H,0.5096571668,0.8827521073,-0.3923662649\\Versi on=EM64L-G09RevD.01\State=1-A1G\HF=-79.228517\MP2=-79.494742\RMSD=1.83 8e-09\RMSF=5.334e-05\Dipole=0.,0.,0.\PG=D03D [C3(C1.C1),3SGD(H2)]\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 6.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 16:58:59 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359137/Gau-14639.chk" ------------- Ethane (C2H6) ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.0029206636 C,0,0.,0.,1.5286494694 H,0,1.0193143335,0.,1.9239363979 H,0,-0.5096571668,0.8827521073,1.9239363979 H,0,-0.5096571668,-0.8827521073,1.9239363979 H,0,0.5096571668,-0.8827521073,-0.3923662649 H,0,-1.0193143335,0.,-0.3923662649 H,0,0.5096571668,0.8827521073,-0.3923662649 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.1961 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.1961 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.1961 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 107.6926 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.6926 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.6926 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1961 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.1961 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.1961 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 107.6926 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 107.6926 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.6926 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 60.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -60.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) -60.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) 60.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -60.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 60.0 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) 180.0 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 0.002921 2 6 0 0.000000 0.000000 1.528649 3 1 0 1.019314 0.000000 1.923936 4 1 0 -0.509657 0.882752 1.923936 5 1 0 -0.509657 -0.882752 1.923936 6 1 0 0.509657 -0.882752 -0.392366 7 1 0 -1.019314 0.000000 -0.392366 8 1 0 0.509657 0.882752 -0.392366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525729 0.000000 3 H 2.174696 1.093276 0.000000 4 H 2.174696 1.093276 1.765504 0.000000 5 H 2.174696 1.093276 1.765504 1.765504 0.000000 6 H 1.093276 2.174696 2.530664 3.085655 2.530664 7 H 1.093276 2.174696 3.085655 2.530664 2.530664 8 H 1.093276 2.174696 2.530664 2.530664 3.085655 6 7 8 6 H 0.000000 7 H 1.765504 0.000000 8 H 1.765504 1.765504 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 0.762864 2 6 0 0.000000 0.000000 -0.762864 3 1 0 0.882752 0.509657 -1.158151 4 1 0 0.000000 -1.019314 -1.158151 5 1 0 -0.882752 0.509657 -1.158151 6 1 0 0.000000 1.019314 1.158151 7 1 0 -0.882752 -0.509657 1.158151 8 1 0 0.882752 -0.509657 1.158151 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4386068 20.0393365 20.0393365 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 42.2386509700 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 42 RedAO= T EigKep= 8.11D-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-13362/359137/Gau-14639.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=1275282. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RHF) = -79.2285170053 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Disk-based method using ON**2 memory for 7 occupieds at a time. Permanent disk used for amplitudes= 107217 words. Estimated scratch disk usage= 1026160 words. Actual scratch disk usage= 1026160 words. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9616294940D-02 E2= -0.2876577264D-01 alpha-beta T2 = 0.6929642211D-01 E2= -0.2086934021D+00 beta-beta T2 = 0.9616294940D-02 E2= -0.2876577264D-01 ANorm= 0.1043325938D+01 E2 = -0.2662249474D+00 EUMP2 = -0.79494741952675D+02 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=1259455. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 27. 24 vectors produced by pass 0 Test12= 1.10D-15 3.70D-09 XBig12= 5.08D+00 1.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.10D-15 3.70D-09 XBig12= 5.18D-02 1.18D-01. 24 vectors produced by pass 2 Test12= 1.10D-15 3.70D-09 XBig12= 3.12D-04 6.35D-03. 24 vectors produced by pass 3 Test12= 1.10D-15 3.70D-09 XBig12= 1.64D-06 6.61D-04. 24 vectors produced by pass 4 Test12= 1.10D-15 3.70D-09 XBig12= 5.25D-09 2.86D-05. 24 vectors produced by pass 5 Test12= 1.10D-15 3.70D-09 XBig12= 1.21D-11 1.17D-06. 6 vectors produced by pass 6 Test12= 1.10D-15 3.70D-09 XBig12= 1.97D-14 6.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 150 with 27 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 176418 In DefCFB: NBatch= 1 ICI= 9 ICA= 33 LFMax= 17 Large arrays: LIAPS= 2095632 LIARS= 1309770 words. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33359362 LASXX= 275391 LTotXX= 275391 LenRXX= 570852 LTotAB= 295461 MaxLAS= 166320 LenRXY= 0 NonZer= 846243 LenScr= 1903104 LnRSAI= 166320 LnScr1= 785920 LExtra= 0 Total= 3426196 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9616294940D-02 E2= -0.2876577264D-01 alpha-beta T2 = 0.6929642211D-01 E2= -0.2086934021D+00 beta-beta T2 = 0.9616294940D-02 E2= -0.2876577264D-01 ANorm= 0.1475485691D+01 E2 = -0.2662249474D+00 EUMP2 = -0.79494741952675D+02 IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.12D-03 Max=3.19D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.84D-03 Max=1.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=1.83D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.73D-05 Max=1.84D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.42D-06 Max=1.49D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-07 Max=1.73D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-08 Max=9.01D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.18D-09 Max=1.29D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=9.05D-11 Max=6.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 8 iterations. 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. 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. R2 and R3 integrals will be kept in memory, NReq= 1636312. DD1Dir will call FoFMem 1 times, MxPair= 90 NAB= 45 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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 -- -11.21318 -11.21259 -1.01742 -0.84022 -0.59623 Alpha occ. eigenvalues -- -0.59623 -0.50958 -0.48584 -0.48584 Alpha virt. eigenvalues -- 0.24173 0.30129 0.31517 0.31517 0.33769 Alpha virt. eigenvalues -- 0.33769 0.41293 0.70683 0.74147 0.74147 Alpha virt. eigenvalues -- 0.84971 0.84971 0.94318 1.15291 1.15291 Alpha virt. eigenvalues -- 1.20083 1.20130 1.20130 1.25433 1.27610 Alpha virt. eigenvalues -- 1.68654 1.80302 1.80302 2.25543 2.29230 Alpha virt. eigenvalues -- 2.29230 2.61267 2.61267 2.67212 2.67212 Alpha virt. eigenvalues -- 2.93975 4.57600 4.79405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.077929 0.326120 -0.037785 -0.037785 -0.037785 0.394134 2 C 0.326120 5.077929 0.394134 0.394134 0.394134 -0.037785 3 H -0.037785 0.394134 0.546290 -0.029275 -0.029275 -0.002870 4 H -0.037785 0.394134 -0.029275 0.546290 -0.029275 0.003950 5 H -0.037785 0.394134 -0.029275 -0.029275 0.546290 -0.002870 6 H 0.394134 -0.037785 -0.002870 0.003950 -0.002870 0.546290 7 H 0.394134 -0.037785 0.003950 -0.002870 -0.002870 -0.029275 8 H 0.394134 -0.037785 -0.002870 -0.002870 0.003950 -0.029275 7 8 1 C 0.394134 0.394134 2 C -0.037785 -0.037785 3 H 0.003950 -0.002870 4 H -0.002870 -0.002870 5 H -0.002870 0.003950 6 H -0.029275 -0.029275 7 H 0.546290 -0.029275 8 H -0.029275 0.546290 Mulliken charges: 1 1 C -0.473097 2 C -0.473097 3 H 0.157699 4 H 0.157699 5 H 0.157699 6 H 0.157699 7 H 0.157699 8 H 0.157699 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 0.072042 2 C 0.072042 3 H -0.024014 4 H -0.024014 5 H -0.024014 6 H -0.024014 7 H -0.024014 8 H -0.024014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Electronic spatial extent (au): = 109.7680 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= -14.9501 YY= -14.9501 ZZ= -15.5992 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2163 YY= 0.2163 ZZ= -0.4327 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= -28.9369 YYYY= -28.9369 ZZZZ= -93.5282 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2531 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6456 XXZZ= -19.4036 YYZZ= -19.4036 XXYZ= -1.2531 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.223865097005D+01 E-N=-2.681581473473D+02 KE= 7.913809109520D+01 Symmetry AG KE= 3.900908116702D+01 Symmetry BG KE= 2.057164740202D+00 Symmetry AU KE= 1.784589862359D+00 Symmetry BU KE= 3.628725532562D+01 Exact polarizability: 22.054 0.000 22.054 0.000 0.000 23.163 Approx polarizability: 18.783 0.000 18.783 0.000 0.000 17.541 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0561 -7.0561 -4.0112 0.0007 0.0008 0.0009 Low frequencies --- 331.3084 849.2707 849.2707 Diagonal vibrational polarizability: 0.4113871 0.4113871 0.1478256 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 -- 331.3084 849.2707 849.2707 Red. masses -- 1.0078 1.0564 1.0564 Frc consts -- 0.0652 0.4489 0.4489 IR Inten -- 0.0000 4.6734 4.6734 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 -0.20 0.35 0.00 -0.17 0.04 -0.42 0.01 -0.20 -0.29 4 1 0.41 0.00 0.00 -0.22 0.01 -0.04 -0.02 -0.15 0.51 5 1 -0.20 -0.35 0.00 -0.17 -0.01 0.46 -0.04 -0.20 -0.22 6 1 0.41 0.00 0.00 -0.22 0.01 -0.04 -0.02 -0.15 0.51 7 1 -0.20 0.35 0.00 -0.17 0.04 -0.42 0.01 -0.20 -0.29 8 1 -0.20 -0.35 0.00 -0.17 -0.01 0.46 -0.04 -0.20 -0.22 4 5 6 A1G EG EG Frequencies -- 1050.3385 1270.7652 1270.7652 Red. masses -- 3.1103 1.4573 1.4573 Frc consts -- 2.0217 1.3865 1.3865 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 0.31 0.14 -0.02 0.00 0.02 0.14 0.00 2 6 0.00 0.00 -0.31 -0.14 0.02 0.00 -0.02 -0.14 0.00 3 1 -0.01 -0.01 -0.37 0.11 -0.10 0.40 -0.06 0.18 0.31 4 1 0.00 0.01 -0.37 0.24 -0.01 0.07 0.03 0.06 -0.50 5 1 0.01 -0.01 -0.37 0.09 0.05 -0.47 0.09 0.20 0.19 6 1 0.00 -0.01 0.37 -0.24 0.01 -0.07 -0.03 -0.06 0.50 7 1 0.01 0.01 0.37 -0.11 0.10 -0.40 0.06 -0.18 -0.31 8 1 -0.01 0.01 0.37 -0.09 -0.05 0.47 -0.09 -0.20 -0.19 7 8 9 A2U A1G EG Frequencies -- 1464.7036 1491.9997 1568.6330 Red. masses -- 1.1983 1.2770 1.0220 Frc consts -- 1.5146 1.6748 1.4816 IR Inten -- 1.7673 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 0.00 0.03 0.00 2 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 -0.03 0.00 3 1 -0.14 -0.08 -0.37 0.15 0.09 0.36 -0.27 0.36 -0.12 4 1 0.00 0.17 -0.37 0.00 -0.17 0.36 -0.04 -0.12 0.28 5 1 0.14 -0.08 -0.37 -0.15 0.09 0.36 0.26 0.32 -0.16 6 1 0.00 0.17 -0.37 0.00 0.17 -0.36 0.04 0.12 -0.28 7 1 -0.14 -0.08 -0.37 -0.15 -0.09 -0.36 0.27 -0.36 0.12 8 1 0.14 -0.08 -0.37 0.15 -0.09 -0.36 -0.26 -0.32 0.16 10 11 12 EG EU EU Frequencies -- 1568.6330 1572.7929 1572.7929 Red. masses -- 1.0220 1.0627 1.0627 Frc consts -- 1.4816 1.5489 1.5489 IR Inten -- 0.0000 8.6214 8.6214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.05 0.00 -0.05 0.00 0.00 2 6 0.03 0.00 0.00 0.00 0.05 0.00 -0.05 0.00 0.00 3 1 -0.01 0.23 0.25 0.28 -0.38 0.09 0.01 -0.24 -0.20 4 1 -0.49 0.01 -0.02 0.05 0.12 -0.22 0.52 -0.01 0.02 5 1 -0.06 -0.29 -0.23 -0.27 -0.33 0.13 0.07 0.31 0.18 6 1 0.49 -0.01 0.02 0.05 0.12 -0.22 0.52 -0.01 0.02 7 1 0.01 -0.23 -0.25 0.28 -0.38 0.09 0.01 -0.24 -0.20 8 1 0.06 0.29 0.23 -0.27 -0.33 0.13 0.07 0.31 0.18 13 14 15 A1G A2U EG Frequencies -- 3111.5052 3112.7244 3187.9612 Red. masses -- 1.0382 1.0341 1.1032 Frc consts -- 5.9221 5.9034 6.6059 IR Inten -- 0.0000 45.2413 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 0.01 0.07 0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.03 -0.01 -0.07 0.00 3 1 0.33 0.19 -0.14 -0.33 -0.19 0.14 0.28 0.15 -0.12 4 1 0.00 -0.38 -0.14 0.00 0.38 0.14 0.00 0.53 0.20 5 1 -0.33 0.19 -0.14 0.33 -0.19 0.14 -0.20 0.10 -0.08 6 1 0.00 0.38 0.14 0.00 0.38 0.14 0.00 -0.53 -0.20 7 1 -0.33 -0.19 0.14 -0.33 -0.19 0.14 -0.28 -0.15 0.12 8 1 0.33 -0.19 0.14 0.33 -0.19 0.14 0.20 -0.10 0.08 16 17 18 EG EU EU Frequencies -- 3187.9612 3207.7224 3207.7224 Red. masses -- 1.1032 1.1034 1.1034 Frc consts -- 6.6059 6.6895 6.6895 IR Inten -- 0.0000 54.7617 54.7617 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 0.01 0.07 0.00 0.07 -0.01 0.00 2 6 -0.07 0.01 0.00 0.01 0.07 0.00 0.07 -0.01 0.00 3 1 0.37 0.23 -0.17 -0.28 -0.15 0.12 -0.37 -0.22 0.17 4 1 -0.01 -0.05 -0.02 0.00 -0.53 -0.20 0.01 0.06 0.02 5 1 0.42 -0.25 0.19 0.20 -0.10 0.08 -0.42 0.25 -0.19 6 1 0.01 0.05 0.02 0.00 -0.53 -0.20 0.01 0.06 0.02 7 1 -0.37 -0.23 0.17 -0.28 -0.15 0.12 -0.37 -0.22 0.17 8 1 -0.42 0.25 -0.19 0.20 -0.10 0.08 -0.42 0.25 -0.19 ------------------- - 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 -- 22.436256 90.059928 90.059928 X 0.000000 0.381931 0.924191 Y 0.000000 0.924191 -0.381931 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 3.86044 0.96174 0.96174 Rotational constants (GHZ): 80.43861 20.03934 20.03934 Zero-point vibrational energy 202628.7 (Joules/Mol) 48.42942 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 476.68 1221.91 1221.91 1511.20 1828.35 (Kelvin) 1828.35 2107.38 2146.65 2256.91 2256.91 2262.90 2262.90 4476.76 4478.51 4586.76 4586.76 4615.19 4615.19 Zero-point correction= 0.077177 (Hartree/Particle) Thermal correction to Energy= 0.080604 Thermal correction to Enthalpy= 0.081548 Thermal correction to Gibbs Free Energy= 0.055794 Sum of electronic and zero-point Energies= -79.417565 Sum of electronic and thermal Energies= -79.414138 Sum of electronic and thermal Enthalpies= -79.413194 Sum of electronic and thermal Free Energies= -79.438948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.580 9.768 54.204 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 16.276 Vibrational 48.802 3.806 1.794 Vibration 1 0.714 1.613 1.254 Q Log10(Q) Ln(Q) Total Bot 0.217129D-25 -25.663283 -59.091893 Total V=0 0.684989D+10 9.835684 22.647499 Vib (Bot) 0.416734D-35 -35.380141 -81.465785 Vib (Bot) 1 0.563511D+00 -0.249098 -0.573569 Vib (V=0) 0.131470D+01 0.118826 0.273607 Vib (V=0) 1 0.125336D+01 0.098074 0.225824 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.647375D+07 6.811156 15.683266 Rotational 0.804826D+03 2.905702 6.690626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000178813 2 6 0.000000000 0.000000000 0.000178813 3 1 0.000001182 0.000000000 -0.000026866 4 1 -0.000000591 0.000001024 -0.000026866 5 1 -0.000000591 -0.000001024 -0.000026866 6 1 0.000000591 -0.000001024 0.000026866 7 1 -0.000001182 0.000000000 0.000026866 8 1 0.000000591 0.000001024 0.000026866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178813 RMS 0.000053341 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098216 RMS 0.000025289 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 --- 0.00259 0.04867 0.04867 0.05145 0.05145 Eigenvalues --- 0.13000 0.13000 0.13122 0.13434 0.18861 Eigenvalues --- 0.18861 0.33218 0.35415 0.35415 0.35600 Eigenvalues --- 0.35600 0.36071 0.36149 Angle between quadratic step and forces= 17.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012549 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.46D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88321 0.00010 0.00000 0.00046 0.00046 2.88367 R2 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R3 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R4 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R5 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R6 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R7 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 A1 1.94074 -0.00002 0.00000 -0.00022 -0.00022 1.94052 A2 1.94074 -0.00002 0.00000 -0.00022 -0.00022 1.94052 A3 1.94074 -0.00002 0.00000 -0.00022 -0.00022 1.94052 A4 1.87959 0.00003 0.00000 0.00023 0.00023 1.87982 A5 1.87959 0.00003 0.00000 0.00023 0.00023 1.87982 A6 1.87959 0.00003 0.00000 0.00023 0.00023 1.87982 A7 1.94074 -0.00002 0.00000 -0.00022 -0.00022 1.94052 A8 1.94074 -0.00002 0.00000 -0.00022 -0.00022 1.94052 A9 1.94074 -0.00002 0.00000 -0.00022 -0.00022 1.94052 A10 1.87959 0.00003 0.00000 0.00023 0.00023 1.87982 A11 1.87959 0.00003 0.00000 0.00023 0.00023 1.87982 A12 1.87959 0.00003 0.00000 0.00023 0.00023 1.87982 D1 1.04720 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-5.752532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0933 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0933 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1961 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.1961 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.1961 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6926 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.6926 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.6926 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1961 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.1961 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.1961 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.6926 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6926 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 60.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) -60.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) 60.0 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -60.0 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 60.0 -DE/DX = 0.0 ! ! 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 16:59:07 2019.