Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_anti4.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_anti4.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2290668.pbs/Gau-387175.inp" -scrdir="/tmp/pbs.2290668.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 387176. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Oct-2020 ****************************************** %chk=hexadiene_anti4 %nprocshared=20 Will use up to 20 processors via shared memory. %mem=62000MB --------------- #P opt freq pm6 --------------- 1/18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,25=1,41=3900000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,25=1,41=3900000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Oct 1 10:36:21 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) ------------------- hexadiene anti4 pm6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.813 -0.25701 -0.39663 H 2.65571 -0.94797 -1.20447 H 3.81258 0.11512 -0.27633 C 1.83421 0.11036 0.40275 H 2.0302 0.80538 1.20169 C 0.40377 -0.3579 0.28375 H 0.32991 -1.12756 -0.47577 H 0.08393 -0.78833 1.22799 C -0.53126 0.81658 -0.07604 H -0.20497 1.24253 -1.02087 H -0.41971 1.60056 0.66968 C -1.99829 0.46142 -0.182 H -2.63819 1.2906 -0.43215 C -2.53717 -0.7264 -0.00389 H -1.95971 -1.59524 0.24558 H -3.59527 -0.87742 -0.10302 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 12 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 0 1 0 1 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 IAtWgt= 1 12 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Oct 1 10:36:22 2020, MaxMem= 8126464000 cpu: 8.4 elap: 0.4 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5098 estimate D2E/DX2 ! ! R6 R(6,7) 1.0838 estimate D2E/DX2 ! ! R7 R(6,8) 1.0859 estimate D2E/DX2 ! ! R8 R(6,9) 1.5437 estimate D2E/DX2 ! ! R9 R(9,10) 1.0866 estimate D2E/DX2 ! ! R10 R(9,11) 1.0877 estimate D2E/DX2 ! ! R11 R(9,12) 1.5131 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0726 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3264 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8198 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8536 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6971 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7629 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.534 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.8786 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.479 estimate D2E/DX2 ! ! A9 A(4,6,9) 110.8706 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9271 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.6127 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.0155 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.6038 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0533 estimate D2E/DX2 ! ! A15 A(6,9,12) 115.1499 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.4279 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.8 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.4584 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.31 estimate D2E/DX2 ! ! A20 A(9,12,14) 126.8115 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8784 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.8167 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1952 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.9881 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9815 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.9144 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1615 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.2286 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.8367 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.2008 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.4855 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.0614 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.6973 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.6164 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.3684 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -56.223 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -178.377 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.1102 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -177.7016 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.1444 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9574 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 64.366 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -57.788 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 179.9217 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -0.1875 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -57.9291 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 121.9616 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 57.4483 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -122.6609 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0439 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9319 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9302 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:22 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812996 -0.257012 -0.396631 2 1 0 2.655706 -0.947971 -1.204473 3 1 0 3.812584 0.115117 -0.276327 4 6 0 1.834208 0.110356 0.402746 5 1 0 2.030202 0.805376 1.201690 6 6 0 0.403769 -0.357899 0.283754 7 1 0 0.329909 -1.127557 -0.475771 8 1 0 0.083925 -0.788325 1.227989 9 6 0 -0.531264 0.816582 -0.076036 10 1 0 -0.204974 1.242530 -1.020873 11 1 0 -0.419712 1.600560 0.669678 12 6 0 -1.998288 0.461423 -0.182002 13 1 0 -2.638191 1.290596 -0.432149 14 6 0 -2.537167 -0.726395 -0.003885 15 1 0 -1.959712 -1.595239 0.245577 16 1 0 -3.595268 -0.877416 -0.103018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074604 0.000000 3 H 1.073373 1.824823 0.000000 4 C 1.316050 2.092383 2.091682 0.000000 5 H 2.072695 3.042220 2.416170 1.076930 0.000000 6 C 2.505489 2.763010 3.486754 1.509827 2.200250 7 H 2.632458 2.443888 3.703112 2.137086 3.072638 8 H 3.220173 3.543503 4.120931 2.133575 2.515665 9 C 3.526962 3.813633 4.404678 2.514646 2.862484 10 H 3.427309 3.607699 4.238653 2.732540 3.182279 11 H 3.877885 4.411989 4.584081 2.715164 2.630101 12 C 4.869360 4.969054 5.821946 3.892712 4.273364 13 H 5.666727 5.799398 6.558851 4.700252 4.969785 14 C 5.385055 5.334458 6.411061 4.469275 4.965943 15 H 4.998202 4.880951 6.042938 4.162642 4.753580 16 H 6.444917 6.347665 7.476057 5.541724 6.014978 6 7 8 9 10 6 C 0.000000 7 H 1.083839 0.000000 8 H 1.085885 1.754533 0.000000 9 C 1.543743 2.163581 2.157467 0.000000 10 H 2.152671 2.490090 3.043882 1.086561 0.000000 11 H 2.159310 3.052312 2.504423 1.087729 1.741339 12 C 2.580328 2.834018 2.808123 1.513118 2.128335 13 H 3.533210 3.828705 3.806296 2.188755 2.503887 14 C 2.977857 2.933212 2.896804 2.531725 3.217150 15 H 2.668054 2.445697 2.406802 2.821485 3.568744 16 H 4.051146 3.950763 3.913563 3.501211 4.102526 11 12 13 14 15 11 H 0.000000 12 C 2.124828 0.000000 13 H 2.496347 1.076837 0.000000 14 C 3.217456 1.316445 2.064429 0.000000 15 H 3.572757 2.100993 3.041001 1.072649 0.000000 16 H 4.101412 2.085443 2.392614 1.073412 1.819844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812996 -0.257012 -0.396631 2 1 0 2.655706 -0.947971 -1.204473 3 1 0 3.812584 0.115117 -0.276327 4 6 0 1.834208 0.110356 0.402746 5 1 0 2.030202 0.805376 1.201690 6 6 0 0.403769 -0.357899 0.283754 7 1 0 0.329909 -1.127557 -0.475771 8 1 0 0.083925 -0.788325 1.227989 9 6 0 -0.531264 0.816582 -0.076036 10 1 0 -0.204974 1.242530 -1.020873 11 1 0 -0.419712 1.600560 0.669678 12 6 0 -1.998288 0.461423 -0.182002 13 1 0 -2.638191 1.290596 -0.432149 14 6 0 -2.537167 -0.726395 -0.003885 15 1 0 -1.959712 -1.595239 0.245577 16 1 0 -3.595268 -0.877416 -0.103018 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5473932 1.5419476 1.4521745 Leave Link 202 at Thu Oct 1 10:36:22 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.299383765 ECS= 2.919444717 EG= 0.288172995 EHC= 0.000551136 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.507552613 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.5064961501 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:22 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:22 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:22 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Simple Huckel Guess. JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 1 10:36:22 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.138880154851478 DIIS: error= 2.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.138880154851478 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-02 BMatP= 3.50D-02 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.60D-03 MaxDP=6.34D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.435806007898520E-01 Delta-E= -0.095299554062 Rises=F Damp=F DIIS: error= 6.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.435806007898520E-01 IErMin= 2 ErrMin= 6.56D-03 ErrMax= 6.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-03 BMatP= 3.50D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.56D-02 Coeff-Com: -0.347D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.324D+00 0.132D+01 RMSDP=3.24D-03 MaxDP=2.25D-02 DE=-9.53D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.348380958321854E-01 Delta-E= -0.008742504958 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.348380958321854E-01 IErMin= 3 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-05 BMatP= 2.69D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: 0.109D+00-0.492D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.108D+00-0.487D+00 0.138D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=7.08D-04 MaxDP=5.86D-03 DE=-8.74D-03 OVMax= 4.60D-03 Cycle 4 Pass 1 IDiag 3: E= 0.344942231327821E-01 Delta-E= -0.000343872699 Rises=F Damp=F DIIS: error= 4.30D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.344942231327821E-01 IErMin= 4 ErrMin= 4.30D-04 ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 6.36D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03 Coeff-Com: -0.574D-01 0.270D+00-0.101D+01 0.180D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.572D-01 0.269D+00-0.101D+01 0.179D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=3.62D-04 MaxDP=3.20D-03 DE=-3.44D-04 OVMax= 2.71D-03 Cycle 5 Pass 1 IDiag 3: E= 0.344364722016621E-01 Delta-E= -0.000057750931 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.344364722016621E-01 IErMin= 5 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-07 BMatP= 8.04D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.427D-01-0.207D+00 0.853D+00-0.175D+01 0.207D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.426D-01-0.207D+00 0.852D+00-0.175D+01 0.206D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=1.34D-03 DE=-5.78D-05 OVMax= 1.37D-03 Cycle 6 Pass 1 IDiag 3: E= 0.344303483068416E-01 Delta-E= -0.000006123895 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.344303483068416E-01 IErMin= 6 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 6.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-01 0.605D-01-0.259D+00 0.543D+00-0.748D+00 0.142D+01 Coeff: -0.123D-01 0.605D-01-0.259D+00 0.543D+00-0.748D+00 0.142D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.98D-04 DE=-6.12D-06 OVMax= 1.94D-04 Cycle 7 Pass 1 IDiag 3: E= 0.344301913116851E-01 Delta-E= -0.000000156995 Rises=F Damp=F DIIS: error= 4.48D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.344301913116851E-01 IErMin= 7 ErrMin= 4.48D-06 ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.945D-02 0.438D-01-0.926D-01 0.131D+00-0.422D+00 Coeff-Com: 0.135D+01 Coeff: 0.186D-02-0.945D-02 0.438D-01-0.926D-01 0.131D+00-0.422D+00 Coeff: 0.135D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.92D-05 DE=-1.57D-07 OVMax= 3.58D-05 Cycle 8 Pass 1 IDiag 3: E= 0.344301854442790E-01 Delta-E= -0.000000005867 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.344301854442790E-01 IErMin= 8 ErrMin= 6.12D-07 ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-03 0.864D-03-0.520D-02 0.112D-01-0.163D-01 0.941D-01 Coeff-Com: -0.458D+00 0.137D+01 Coeff: -0.148D-03 0.864D-03-0.520D-02 0.112D-01-0.163D-01 0.941D-01 Coeff: -0.458D+00 0.137D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=5.77D-07 MaxDP=4.52D-06 DE=-5.87D-09 OVMax= 4.66D-06 Cycle 9 Pass 1 IDiag 3: E= 0.344301852682349E-01 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.344301852682349E-01 IErMin= 9 ErrMin= 1.46D-07 ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 3.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-04-0.201D-03 0.157D-02-0.343D-02 0.497D-02-0.369D-01 Coeff-Com: 0.196D+00-0.698D+00 0.154D+01 Coeff: 0.276D-04-0.201D-03 0.157D-02-0.343D-02 0.497D-02-0.369D-01 Coeff: 0.196D+00-0.698D+00 0.154D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.08D-06 DE=-1.76D-10 OVMax= 1.26D-06 Cycle 10 Pass 1 IDiag 3: E= 0.344301852562410E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.344301852562410E-01 IErMin=10 ErrMin= 4.91D-08 ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-05 0.603D-04-0.624D-03 0.137D-02-0.200D-02 0.177D-01 Coeff-Com: -0.978D-01 0.363D+00-0.101D+01 0.173D+01 Coeff: -0.534D-05 0.603D-04-0.624D-03 0.137D-02-0.200D-02 0.177D-01 Coeff: -0.978D-01 0.363D+00-0.101D+01 0.173D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=4.33D-07 DE=-1.20D-11 OVMax= 5.94D-07 Cycle 11 Pass 1 IDiag 3: E= 0.344301852547062E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.344301852547062E-01 IErMin=11 ErrMin= 1.89D-08 ErrMax= 1.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 1.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-05-0.318D-04 0.368D-03-0.811D-03 0.119D-02-0.111D-01 Coeff-Com: 0.614D-01-0.229D+00 0.675D+00-0.139D+01 0.189D+01 Coeff: 0.207D-05-0.318D-04 0.368D-03-0.811D-03 0.119D-02-0.111D-01 Coeff: 0.614D-01-0.229D+00 0.675D+00-0.139D+01 0.189D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=1.84D-07 DE=-1.53D-12 OVMax= 1.86D-07 Cycle 12 Pass 1 IDiag 3: E= 0.344301852544504E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.27D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.344301852544504E-01 IErMin=12 ErrMin= 5.27D-09 ErrMax= 5.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-15 BMatP= 2.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-05 0.174D-04-0.191D-03 0.422D-03-0.617D-03 0.556D-02 Coeff-Com: -0.306D-01 0.113D+00-0.339D+00 0.733D+00-0.124D+01 0.176D+01 Coeff: -0.132D-05 0.174D-04-0.191D-03 0.422D-03-0.617D-03 0.556D-02 Coeff: -0.306D-01 0.113D+00-0.339D+00 0.733D+00-0.124D+01 0.176D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=7.15D-09 MaxDP=6.07D-08 DE=-2.56D-13 OVMax= 6.89D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.344301852545E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0007 KE=-5.063919698984D+01 PE=-2.031303491594D+02 EE= 1.162974801845D+02 Leave Link 502 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06524 -1.00588 -0.92632 -0.83610 -0.72451 Alpha occ. eigenvalues -- -0.69441 -0.60963 -0.58660 -0.54822 -0.53837 Alpha occ. eigenvalues -- -0.50531 -0.46577 -0.45847 -0.44055 -0.42891 Alpha occ. eigenvalues -- -0.37753 -0.37546 Alpha virt. eigenvalues -- 0.04500 0.04719 0.14180 0.15240 0.16690 Alpha virt. eigenvalues -- 0.19982 0.20776 0.21033 0.22180 0.22342 Alpha virt. eigenvalues -- 0.22651 0.23273 0.23475 0.24148 0.24392 Alpha virt. eigenvalues -- 0.24479 0.24950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.370372 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846184 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.085548 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870702 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271388 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855057 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854367 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270278 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852552 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856406 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080048 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.872288 0.000000 0.000000 0.000000 14 C 0.000000 4.373593 0.000000 0.000000 15 H 0.000000 0.000000 0.845203 0.000000 16 H 0.000000 0.000000 0.000000 0.848585 Mulliken charges: 1 1 C -0.370372 2 H 0.153816 3 H 0.152570 4 C -0.085548 5 H 0.129298 6 C -0.271388 7 H 0.144943 8 H 0.145633 9 C -0.270278 10 H 0.147448 11 H 0.143594 12 C -0.080048 13 H 0.127712 14 C -0.373593 15 H 0.154797 16 H 0.151415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063985 4 C 0.043750 6 C 0.019188 9 C 0.020764 12 C 0.047664 14 C -0.067380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0716 Y= 0.4278 Z= 0.0950 Tot= 0.4440 N-N= 1.375064961501D+02 E-N=-2.031303491342D+02 KE=-5.063919698984D+01 Leave Link 601 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-2.81624998D-02 1.68305200D-01 3.73677348D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008966245 -0.007444362 -0.011518181 2 1 0.004325969 -0.002160985 -0.004631855 3 1 0.005196096 -0.001187633 -0.002633362 4 6 -0.019763552 0.006344637 0.010678736 5 1 -0.002232865 0.005670555 0.008165605 6 6 0.006439688 0.014609940 -0.001836445 7 1 -0.002938357 -0.010236449 -0.007754068 8 1 -0.002836671 -0.006666933 0.009873115 9 6 -0.008562135 -0.013163732 0.002216106 10 1 0.003107271 0.005593947 -0.011012511 11 1 0.000923449 0.009020737 0.007769861 12 6 0.018131670 0.014794525 -0.001170674 13 1 -0.002115893 0.010737063 -0.002451102 14 6 -0.003154388 -0.014697473 0.002680636 15 1 -0.001504382 -0.006148008 0.001054321 16 1 -0.003982145 -0.005065829 0.000569818 ------------------------------------------------------------------- Cartesian Forces: Max 0.019763552 RMS 0.008070585 Leave Link 716 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028172286 RMS 0.006357696 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63577D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00592 0.00636 0.01683 0.01709 Eigenvalues --- 0.03194 0.03194 0.03199 0.03199 0.03766 Eigenvalues --- 0.04254 0.05301 0.05429 0.09044 0.09737 Eigenvalues --- 0.12622 0.13092 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21989 Eigenvalues --- 0.22000 0.22000 0.28190 0.31039 0.31368 Eigenvalues --- 0.35076 0.35213 0.35293 0.35534 0.36368 Eigenvalues --- 0.36379 0.36654 0.36802 0.36807 0.36897 Eigenvalues --- 0.62825 0.62926 RFO step: Lambda=-6.61743825D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02761780 RMS(Int)= 0.00025084 Iteration 2 RMS(Cart)= 0.00032040 RMS(Int)= 0.00005686 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005686 ITry= 1 IFail=0 DXMaxC= 8.84D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00424 0.00000 0.01136 0.01136 2.04206 R2 2.02838 0.00413 0.00000 0.01103 0.01103 2.03941 R3 2.48697 0.02817 0.00000 0.04430 0.04430 2.53128 R4 2.03510 0.00931 0.00000 0.02514 0.02514 2.06025 R5 2.85316 -0.00294 0.00000 -0.00918 -0.00918 2.84398 R6 2.04816 0.01290 0.00000 0.03565 0.03565 2.08381 R7 2.05203 0.01206 0.00000 0.03355 0.03355 2.08558 R8 2.91725 -0.00083 0.00000 -0.00287 -0.00287 2.91438 R9 2.05330 0.01270 0.00000 0.03541 0.03541 2.08871 R10 2.05551 0.01192 0.00000 0.03336 0.03336 2.08887 R11 2.85938 -0.00711 0.00000 -0.02242 -0.02242 2.83695 R12 2.03493 0.01009 0.00000 0.02725 0.02725 2.06218 R13 2.48772 0.02750 0.00000 0.04331 0.04331 2.53104 R14 2.02701 0.00442 0.00000 0.01176 0.01176 2.03877 R15 2.02845 0.00459 0.00000 0.01224 0.01224 2.04069 A1 2.03028 -0.00638 0.00000 -0.03831 -0.03831 1.99197 A2 2.12616 0.00413 0.00000 0.02480 0.02480 2.15095 A3 2.12675 0.00225 0.00000 0.01350 0.01350 2.14025 A4 2.08911 0.00558 0.00000 0.03142 0.03136 2.12047 A5 2.17752 -0.00275 0.00000 -0.01209 -0.01215 2.16537 A6 2.01645 -0.00282 0.00000 -0.01906 -0.01911 1.99733 A7 1.91774 0.00241 0.00000 0.01875 0.01876 1.93651 A8 1.91077 0.00011 0.00000 -0.00291 -0.00287 1.90790 A9 1.93506 -0.00315 0.00000 -0.01117 -0.01115 1.92390 A10 1.88368 -0.00165 0.00000 -0.01658 -0.01656 1.86713 A11 1.91310 0.00019 0.00000 0.00046 0.00049 1.91359 A12 1.90268 0.00212 0.00000 0.01125 0.01124 1.91392 A13 1.89549 0.00148 0.00000 0.00892 0.00889 1.90438 A14 1.90334 0.00115 0.00000 0.00744 0.00742 1.91076 A15 2.00974 -0.00275 0.00000 -0.01244 -0.01243 1.99732 A16 1.85752 -0.00067 0.00000 -0.00209 -0.00213 1.85538 A17 1.89892 0.00025 0.00000 -0.00262 -0.00260 1.89632 A18 1.89296 0.00066 0.00000 0.00140 0.00143 1.89438 A19 1.99509 -0.00429 0.00000 -0.02682 -0.02682 1.96827 A20 2.21328 -0.00137 0.00000 -0.00604 -0.00604 2.20724 A21 2.07482 0.00566 0.00000 0.03286 0.03285 2.10767 A22 2.14356 0.00321 0.00000 0.01925 0.01925 2.16280 A23 2.11526 0.00302 0.00000 0.01815 0.01815 2.13341 A24 2.02437 -0.00623 0.00000 -0.03740 -0.03740 1.98698 D1 -3.14127 0.00001 0.00000 -0.00444 -0.00460 3.13731 D2 -0.01596 0.00046 0.00000 0.01646 0.01662 0.00066 D3 0.00282 0.00011 0.00000 -0.00171 -0.00188 0.00094 D4 3.12813 0.00056 0.00000 0.01918 0.01935 -3.13571 D5 0.11932 -0.00024 0.00000 -0.01128 -0.01117 0.10816 D6 2.18517 -0.00074 0.00000 -0.02206 -0.02196 2.16321 D7 -1.99815 -0.00003 0.00000 -0.01702 -0.01688 -2.01503 D8 -3.03794 0.00026 0.00000 0.00926 0.00914 -3.02881 D9 -0.97210 -0.00024 0.00000 -0.00152 -0.00165 -0.97376 D10 1.12777 0.00048 0.00000 0.00352 0.00342 1.13119 D11 1.03617 0.00085 0.00000 0.00719 0.00723 1.04341 D12 -0.98128 0.00022 0.00000 0.00080 0.00079 -0.98048 D13 -3.11327 0.00040 0.00000 0.00198 0.00199 -3.11128 D14 -1.08403 -0.00025 0.00000 -0.00932 -0.00930 -1.09332 D15 -3.10148 -0.00087 0.00000 -0.01571 -0.01573 -3.11721 D16 1.04972 -0.00070 0.00000 -0.01454 -0.01454 1.03518 D17 3.14085 0.00039 0.00000 0.00387 0.00388 -3.13845 D18 1.12340 -0.00024 0.00000 -0.00252 -0.00255 1.12084 D19 -1.00859 -0.00006 0.00000 -0.00135 -0.00136 -1.00995 D20 3.14023 -0.00005 0.00000 -0.00062 -0.00062 3.13961 D21 -0.00327 -0.00002 0.00000 0.00062 0.00061 -0.00267 D22 -1.01105 0.00015 0.00000 0.00035 0.00037 -1.01068 D23 2.12863 0.00018 0.00000 0.00159 0.00160 2.13023 D24 1.00266 -0.00016 0.00000 -0.00276 -0.00276 0.99990 D25 -2.14084 -0.00013 0.00000 -0.00152 -0.00154 -2.14238 D26 0.00077 -0.00003 0.00000 -0.00113 -0.00114 -0.00037 D27 -3.14040 -0.00003 0.00000 -0.00102 -0.00104 -3.14144 D28 3.14037 -0.00001 0.00000 0.00010 0.00011 3.14049 D29 -0.00080 -0.00000 0.00000 0.00021 0.00022 -0.00058 Item Value Threshold Converged? Maximum Force 0.028172 0.000450 NO RMS Force 0.006358 0.000300 NO Maximum Displacement 0.088443 0.001800 NO RMS Displacement 0.027739 0.001200 NO Predicted change in Energy=-3.382421D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.810079 -0.267254 -0.403013 2 1 0 2.670400 -0.960450 -1.220140 3 1 0 3.824682 0.082688 -0.289825 4 6 0 1.816808 0.123522 0.406280 5 1 0 1.990731 0.821900 1.225202 6 6 0 0.393298 -0.348991 0.282643 7 1 0 0.304153 -1.135554 -0.485032 8 1 0 0.072275 -0.794944 1.239770 9 6 0 -0.531483 0.832096 -0.075511 10 1 0 -0.204168 1.269596 -1.036313 11 1 0 -0.421281 1.629424 0.682115 12 6 0 -1.985137 0.472546 -0.182136 13 1 0 -2.614389 1.327682 -0.434382 14 6 0 -2.520089 -0.741986 -0.001472 15 1 0 -1.946838 -1.621330 0.247722 16 1 0 -3.580317 -0.924218 -0.095640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080614 0.000000 3 H 1.079209 1.812730 0.000000 4 C 1.339496 2.132805 2.125509 0.000000 5 H 2.123364 3.101358 2.491008 1.090236 0.000000 6 C 2.513491 2.795968 3.505491 1.504970 2.193443 7 H 2.653363 2.483983 3.730462 2.160517 3.098560 8 H 3.236165 3.581732 4.146138 2.140486 2.508958 9 C 3.532967 3.843885 4.425349 2.499734 2.837872 10 H 3.442187 3.642806 4.265867 2.734758 3.183152 11 H 3.900843 4.459205 4.622257 2.711617 2.600930 12 C 4.856972 4.980457 5.823880 3.863008 4.232041 13 H 5.654171 5.812225 6.559920 4.668214 4.921093 14 C 5.366311 5.336109 6.404636 4.441176 4.929296 15 H 4.988510 4.889813 6.041778 4.151467 4.735957 16 H 6.431426 6.351163 7.475666 5.520746 5.985827 6 7 8 9 10 6 C 0.000000 7 H 1.102703 0.000000 8 H 1.103640 1.773337 0.000000 9 C 1.542225 2.176613 2.177555 0.000000 10 H 2.171735 2.519335 3.085336 1.105297 0.000000 11 H 2.176520 3.087651 2.536165 1.105384 1.769070 12 C 2.558885 2.813997 2.803799 1.501251 2.129967 13 H 3.517320 3.819422 3.811363 2.170920 2.484927 14 C 2.953471 2.892243 2.874689 2.537277 3.237414 15 H 2.663889 2.416582 2.396641 2.850791 3.611523 16 H 4.032815 3.909654 3.891203 3.518584 4.134739 11 12 13 14 15 11 H 0.000000 12 C 2.128601 0.000000 13 H 2.479383 1.091258 0.000000 14 C 3.239733 1.339366 2.116560 0.000000 15 H 3.617101 2.137887 3.099606 1.078869 0.000000 16 H 4.135880 2.122035 2.473624 1.079889 1.808899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.01D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.810959 -0.272245 -0.395586 2 1 0 2.672917 -0.971052 -1.208199 3 1 0 3.825314 0.078559 -0.282842 4 6 0 1.816093 0.123991 0.409080 5 1 0 1.988375 0.827995 1.223519 6 6 0 0.392862 -0.349490 0.285938 7 1 0 0.305265 -1.141318 -0.476486 8 1 0 0.070022 -0.788887 1.245483 9 6 0 -0.531316 0.829023 -0.082112 10 1 0 -0.202176 1.259941 -1.045262 11 1 0 -0.422643 1.631547 0.670230 12 6 0 -1.984733 0.468616 -0.189077 13 1 0 -2.613563 1.321940 -0.448409 14 6 0 -2.519939 -0.744695 -0.001108 15 1 0 -1.947103 -1.622254 0.255231 16 1 0 -3.579968 -0.927667 -0.096074 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1610504 1.5548699 1.4596776 Leave Link 202 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.073670255 ECS= 2.820117445 EG= 0.285917963 EHC= 0.000480048 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.180185710 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1791292478 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:23 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.004041 0.000878 -0.000188 Ang= 0.47 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.319294992716266E-01 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.319294992716266E-01 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 1.57D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.15D-04 MaxDP=2.70D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314431675260209E-01 Delta-E= -0.000486331746 Rises=F Damp=F DIIS: error= 6.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314431675260209E-01 IErMin= 2 ErrMin= 6.06D-04 ErrMax= 6.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.57D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.06D-03 Coeff-Com: -0.483D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.480D+00 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.60D-04 MaxDP=2.03D-03 DE=-4.86D-04 OVMax= 2.14D-03 Cycle 3 Pass 1 IDiag 3: E= 0.313584069562296E-01 Delta-E= -0.000084760570 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.313584069562296E-01 IErMin= 3 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-07 BMatP= 1.97D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.275D+00-0.918D+00 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.274D+00-0.916D+00 0.164D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.60D-05 MaxDP=7.26D-04 DE=-8.48D-05 OVMax= 7.74D-04 Cycle 4 Pass 1 IDiag 3: E= 0.313542435043530E-01 Delta-E= -0.000004163452 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.313542435043530E-01 IErMin= 4 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 6.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D+00 0.455D+00-0.912D+00 0.159D+01 Coeff: -0.135D+00 0.455D+00-0.912D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=1.61D-04 DE=-4.16D-06 OVMax= 1.83D-04 Cycle 5 Pass 1 IDiag 3: E= 0.313540922240065E-01 Delta-E= -0.000000151280 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.313540922240065E-01 IErMin= 5 ErrMin= 4.35D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-10 BMatP= 2.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.711D-01-0.240D+00 0.488D+00-0.947D+00 0.163D+01 Coeff: 0.711D-01-0.240D+00 0.488D+00-0.947D+00 0.163D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=3.39D-05 DE=-1.51D-07 OVMax= 4.13D-05 Cycle 6 Pass 1 IDiag 3: E= 0.313540860229580E-01 Delta-E= -0.000000006201 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.313540860229580E-01 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 9.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-01 0.921D-01-0.188D+00 0.372D+00-0.779D+00 0.153D+01 Coeff: -0.273D-01 0.921D-01-0.188D+00 0.372D+00-0.779D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.67D-07 MaxDP=9.16D-06 DE=-6.20D-09 OVMax= 9.01D-06 Cycle 7 Pass 1 IDiag 3: E= 0.313540857169983E-01 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.313540857169983E-01 IErMin= 7 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-12 BMatP= 4.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.468D-01 0.953D-01-0.189D+00 0.410D+00-0.955D+00 Coeff-Com: 0.167D+01 Coeff: 0.139D-01-0.468D-01 0.953D-01-0.189D+00 0.410D+00-0.955D+00 Coeff: 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=2.79D-06 DE=-3.06D-10 OVMax= 2.26D-06 Cycle 8 Pass 1 IDiag 3: E= 0.313540856946304E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 8.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.313540856946304E-01 IErMin= 8 ErrMin= 8.20D-08 ErrMax= 8.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 2.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.158D-01-0.321D-01 0.636D-01-0.140D+00 0.343D+00 Coeff-Com: -0.803D+00 0.156D+01 Coeff: -0.467D-02 0.158D-01-0.321D-01 0.636D-01-0.140D+00 0.343D+00 Coeff: -0.803D+00 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=8.09D-07 DE=-2.24D-11 OVMax= 7.57D-07 Cycle 9 Pass 1 IDiag 3: E= 0.313540856927830E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.313540856927830E-01 IErMin= 9 ErrMin= 3.19D-08 ErrMax= 3.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-14 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.372D-02 0.754D-02-0.148D-01 0.329D-01-0.852D-01 Coeff-Com: 0.252D+00-0.803D+00 0.161D+01 Coeff: 0.110D-02-0.372D-02 0.754D-02-0.148D-01 0.329D-01-0.852D-01 Coeff: 0.252D+00-0.803D+00 0.161D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.31D-08 MaxDP=2.34D-07 DE=-1.85D-12 OVMax= 2.71D-07 Cycle 10 Pass 1 IDiag 3: E= 0.313540856925272E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.62D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.313540856925272E-01 IErMin=10 ErrMin= 8.62D-09 ErrMax= 8.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-15 BMatP= 2.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.561D-03-0.113D-02 0.215D-02-0.488D-02 0.139D-01 Coeff-Com: -0.563D-01 0.272D+00-0.906D+00 0.168D+01 Coeff: -0.166D-03 0.561D-03-0.113D-02 0.215D-02-0.488D-02 0.139D-01 Coeff: -0.563D-01 0.272D+00-0.906D+00 0.168D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.87D-09 MaxDP=9.36D-08 DE=-2.56D-13 OVMax= 9.32D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.313540856925E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0006 KE=-5.056616913597D+01 PE=-2.027261621144D+02 EE= 1.161445560883D+02 Leave Link 502 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-3.21489627D-02 1.70260377D-01 4.21184542D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009541821 0.002572414 0.007022426 2 1 0.001055567 0.000756967 0.000242051 3 1 0.000106228 -0.000607912 -0.000829442 4 6 0.005788138 -0.003645940 -0.005863365 5 1 0.000323125 0.000459668 -0.000017941 6 6 0.003786111 0.007423614 -0.001746394 7 1 -0.000950725 -0.002457564 -0.001235425 8 1 -0.000791912 -0.002180864 0.001958228 9 6 -0.001789805 -0.006948519 0.001540127 10 1 0.001355725 0.001627891 -0.002336528 11 1 0.000736582 0.002310442 0.001493152 12 6 -0.002553871 -0.009534413 0.001544752 13 1 -0.001280498 0.000523458 -0.000268403 14 6 0.004499442 0.010852712 -0.001630344 15 1 -0.001158766 -0.000218709 -0.000105375 16 1 0.000416480 -0.000933245 0.000232482 ------------------------------------------------------------------- Cartesian Forces: Max 0.010852712 RMS 0.003646814 Leave Link 716 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010895856 RMS 0.002059288 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20593D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.08D-03 DEPred=-3.38D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4799D-01 Trust test= 9.09D-01 RLast= 1.49D-01 DXMaxT set to 4.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00592 0.00636 0.01722 0.01746 Eigenvalues --- 0.03194 0.03194 0.03197 0.03200 0.03825 Eigenvalues --- 0.04271 0.05288 0.05371 0.08975 0.09663 Eigenvalues --- 0.12523 0.13027 0.15024 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16234 0.21769 0.21940 Eigenvalues --- 0.21995 0.22153 0.27974 0.30018 0.31249 Eigenvalues --- 0.32199 0.35124 0.35257 0.35461 0.36304 Eigenvalues --- 0.36384 0.36695 0.36805 0.36839 0.36971 Eigenvalues --- 0.62874 0.82444 RFO step: Lambda=-5.37850730D-04 EMin= 2.29995319D-03 Quartic linear search produced a step of -0.05524. Iteration 1 RMS(Cart)= 0.00959335 RMS(Int)= 0.00005759 Iteration 2 RMS(Cart)= 0.00007459 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000708 ITry= 1 IFail=0 DXMaxC= 3.45D-02 DCOld= 1.00D+10 DXMaxT= 4.48D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04206 -0.00081 -0.00063 -0.00056 -0.00118 2.04088 R2 2.03941 -0.00018 -0.00061 0.00100 0.00039 2.03980 R3 2.53128 -0.01090 -0.00245 -0.01041 -0.01286 2.51842 R4 2.06025 0.00033 -0.00139 0.00421 0.00283 2.06307 R5 2.84398 -0.00225 0.00051 -0.00797 -0.00747 2.83651 R6 2.08381 0.00269 -0.00197 0.01189 0.00992 2.09373 R7 2.08558 0.00281 -0.00185 0.01198 0.01013 2.09570 R8 2.91438 -0.00202 0.00016 -0.00714 -0.00698 2.90740 R9 2.08871 0.00308 -0.00196 0.01296 0.01100 2.09971 R10 2.08887 0.00276 -0.00184 0.01188 0.01003 2.09891 R11 2.83695 -0.00007 0.00124 -0.00321 -0.00197 2.83498 R12 2.06218 0.00121 -0.00151 0.00677 0.00527 2.06744 R13 2.53104 -0.01050 -0.00239 -0.00998 -0.01237 2.51867 R14 2.03877 -0.00046 -0.00065 0.00039 -0.00026 2.03851 R15 2.04069 -0.00027 -0.00068 0.00094 0.00026 2.04095 A1 1.99197 -0.00139 0.00212 -0.01322 -0.01111 1.98086 A2 2.15095 0.00070 -0.00137 0.00742 0.00605 2.15700 A3 2.14025 0.00069 -0.00075 0.00582 0.00507 2.14532 A4 2.12047 0.00021 -0.00173 0.00447 0.00274 2.12321 A5 2.16537 -0.00112 0.00067 -0.00640 -0.00573 2.15964 A6 1.99733 0.00091 0.00106 0.00194 0.00299 2.00033 A7 1.93651 0.00029 -0.00104 0.00660 0.00556 1.94207 A8 1.90790 -0.00016 0.00016 0.00012 0.00026 1.90816 A9 1.92390 0.00036 0.00062 0.00255 0.00315 1.92706 A10 1.86713 -0.00061 0.00091 -0.01305 -0.01213 1.85499 A11 1.91359 -0.00022 -0.00003 -0.00084 -0.00089 1.91270 A12 1.91392 0.00030 -0.00062 0.00424 0.00361 1.91754 A13 1.90438 -0.00057 -0.00049 -0.00226 -0.00276 1.90162 A14 1.91076 -0.00045 -0.00041 -0.00081 -0.00124 1.90951 A15 1.99732 0.00148 0.00069 0.00666 0.00734 2.00465 A16 1.85538 -0.00016 0.00012 -0.00778 -0.00767 1.84771 A17 1.89632 -0.00020 0.00014 0.00087 0.00102 1.89734 A18 1.89438 -0.00021 -0.00008 0.00225 0.00216 1.89655 A19 1.96827 0.00053 0.00148 -0.00006 0.00142 1.96969 A20 2.20724 0.00042 0.00033 0.00099 0.00133 2.20857 A21 2.10767 -0.00095 -0.00181 -0.00093 -0.00274 2.10493 A22 2.16280 0.00079 -0.00106 0.00721 0.00614 2.16895 A23 2.13341 0.00064 -0.00100 0.00614 0.00514 2.13854 A24 1.98698 -0.00143 0.00207 -0.01335 -0.01128 1.97569 D1 3.13731 0.00021 0.00025 0.00611 0.00638 -3.13950 D2 0.00066 0.00017 -0.00092 0.00638 0.00545 0.00612 D3 0.00094 0.00000 0.00010 0.00036 0.00048 0.00142 D4 -3.13571 -0.00004 -0.00107 0.00063 -0.00044 -3.13615 D5 0.10816 0.00021 0.00062 -0.00761 -0.00699 0.10117 D6 2.16321 -0.00047 0.00121 -0.01960 -0.01840 2.14481 D7 -2.01503 0.00004 0.00093 -0.01269 -0.01177 -2.02680 D8 -3.02881 0.00017 -0.00050 -0.00737 -0.00786 -3.03666 D9 -0.97376 -0.00050 0.00009 -0.01936 -0.01926 -0.99302 D10 1.13119 -0.00000 -0.00019 -0.01245 -0.01264 1.11855 D11 1.04341 -0.00031 -0.00040 -0.01125 -0.01165 1.03176 D12 -0.98048 0.00045 -0.00004 -0.00020 -0.00025 -0.98073 D13 -3.11128 0.00003 -0.00011 -0.00720 -0.00732 -3.11860 D14 -1.09332 -0.00078 0.00051 -0.02063 -0.02011 -1.11344 D15 -3.11721 -0.00001 0.00087 -0.00958 -0.00872 -3.12593 D16 1.03518 -0.00043 0.00080 -0.01659 -0.01578 1.01939 D17 -3.13845 -0.00009 -0.00021 -0.00679 -0.00700 3.13773 D18 1.12084 0.00068 0.00014 0.00426 0.00440 1.12524 D19 -1.00995 0.00025 0.00008 -0.00275 -0.00267 -1.01262 D20 3.13961 0.00005 0.00003 0.00099 0.00103 3.14064 D21 -0.00267 0.00005 -0.00003 0.00100 0.00097 -0.00169 D22 -1.01068 0.00018 -0.00002 0.00329 0.00327 -1.00741 D23 2.13023 0.00018 -0.00009 0.00330 0.00322 2.13345 D24 0.99990 -0.00023 0.00015 -0.00424 -0.00410 0.99580 D25 -2.14238 -0.00023 0.00008 -0.00423 -0.00416 -2.14653 D26 -0.00037 -0.00000 0.00006 -0.00023 -0.00016 -0.00054 D27 -3.14144 0.00001 0.00006 0.00015 0.00021 -3.14123 D28 3.14049 -0.00001 -0.00001 -0.00022 -0.00022 3.14026 D29 -0.00058 0.00001 -0.00001 0.00016 0.00015 -0.00043 Item Value Threshold Converged? Maximum Force 0.010896 0.000450 NO RMS Force 0.002059 0.000300 NO Maximum Displacement 0.034542 0.001800 NO RMS Displacement 0.009594 0.001200 NO Predicted change in Energy=-2.828708D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801970 -0.270145 -0.400293 2 1 0 2.663150 -0.968610 -1.212234 3 1 0 3.819273 0.076527 -0.300050 4 6 0 1.817734 0.130513 0.403956 5 1 0 1.993447 0.840179 1.214744 6 6 0 0.398789 -0.344490 0.285539 7 1 0 0.303490 -1.138990 -0.480783 8 1 0 0.082635 -0.799532 1.246196 9 6 0 -0.531867 0.828282 -0.068808 10 1 0 -0.199513 1.274964 -1.030371 11 1 0 -0.421931 1.629659 0.692341 12 6 0 -1.984087 0.469149 -0.181515 13 1 0 -2.615501 1.326381 -0.433313 14 6 0 -2.518411 -0.739538 -0.008362 15 1 0 -1.952665 -1.623998 0.239272 16 1 0 -3.577791 -0.925625 -0.106049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079987 0.000000 3 H 1.079415 1.805827 0.000000 4 C 1.332690 2.129523 2.122427 0.000000 5 H 2.120111 3.100071 2.492269 1.091731 0.000000 6 C 2.500234 2.785710 3.495695 1.501019 2.193125 7 H 2.646464 2.476296 3.724362 2.165025 3.106103 8 H 3.222725 3.568126 4.137731 2.141243 2.518103 9 C 3.525747 3.839841 4.421655 2.496200 2.832818 10 H 3.434131 3.641639 4.256790 2.726967 3.168383 11 H 3.898287 4.460508 4.624378 2.710480 2.594269 12 C 4.847758 4.972559 5.817833 3.861514 4.231782 13 H 5.647918 5.808430 6.556387 4.667408 4.918830 14 C 5.355408 5.324506 6.396662 4.441751 4.934405 15 H 4.984828 4.882842 6.041351 4.161891 4.753473 16 H 6.420092 6.338362 7.467161 5.521523 5.991765 6 7 8 9 10 6 C 0.000000 7 H 1.107953 0.000000 8 H 1.108999 1.773828 0.000000 9 C 1.538531 2.176627 2.180970 0.000000 10 H 2.170764 2.526308 3.092879 1.111120 0.000000 11 H 2.176312 3.093198 2.542108 1.110693 1.772855 12 C 2.560907 2.812238 2.814116 1.500207 2.134150 13 H 3.520583 3.821102 3.823637 2.173131 2.489201 14 C 2.958462 2.888922 2.888417 2.531417 3.237285 15 H 2.677426 2.417426 2.415799 2.850834 3.617943 16 H 4.037851 3.905162 3.904252 3.515000 4.136390 11 12 13 14 15 11 H 0.000000 12 C 2.133246 0.000000 13 H 2.484114 1.094045 0.000000 14 C 3.240264 1.332820 2.111406 0.000000 15 H 3.624183 2.135255 3.097816 1.078731 0.000000 16 H 4.138400 2.119194 2.470756 1.080026 1.802222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.41D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.802292 -0.280590 -0.393136 2 1 0 2.664053 -0.992521 -1.193397 3 1 0 3.819608 0.067398 -0.297699 4 6 0 1.817387 0.133794 0.403300 5 1 0 1.992524 0.856893 1.202257 6 6 0 0.398405 -0.342689 0.291440 7 1 0 0.303611 -1.149889 -0.461556 8 1 0 0.081147 -0.781470 1.259271 9 6 0 -0.531515 0.824269 -0.083442 10 1 0 -0.198058 1.254671 -1.052022 11 1 0 -0.422075 1.638255 0.664281 12 6 0 -1.983739 0.463747 -0.191568 13 1 0 -2.614623 1.316835 -0.458327 14 6 0 -2.518629 -0.741704 0.001281 15 1 0 -1.953418 -1.622064 0.264268 16 1 0 -3.577972 -0.929074 -0.094334 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1966694 1.5583427 1.4627955 Leave Link 202 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.138440915 ECS= 2.823820918 EG= 0.286943474 EHC= 0.000480459 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.249685766 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.2486293038 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:24 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 0.004731 -0.000310 0.000088 Ang= 0.54 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.312324949080960E-01 DIIS: error= 1.03D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.312324949080960E-01 IErMin= 1 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-05 BMatP= 4.95D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.82D-04 MaxDP=2.69D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310553057482537E-01 Delta-E= -0.000177189160 Rises=F Damp=F DIIS: error= 5.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310553057482537E-01 IErMin= 2 ErrMin= 5.22D-04 ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-06 BMatP= 4.95D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03 Coeff-Com: -0.603D+00 0.160D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.600D+00 0.160D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=2.39D-03 DE=-1.77D-04 OVMax= 2.02D-03 Cycle 3 Pass 1 IDiag 3: E= 0.310126514038984E-01 Delta-E= -0.000042654344 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.310126514038984E-01 IErMin= 3 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-07 BMatP= 8.17D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.374D+00-0.108D+01 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.374D+00-0.108D+01 0.170D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=7.94D-04 DE=-4.27D-05 OVMax= 7.85D-04 Cycle 4 Pass 1 IDiag 3: E= 0.310104709103882E-01 Delta-E= -0.000002180494 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.310104709103882E-01 IErMin= 4 ErrMin= 2.01D-05 ErrMax= 2.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 2.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D+00 0.564D+00-0.101D+01 0.164D+01 Coeff: -0.194D+00 0.564D+00-0.101D+01 0.164D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=1.67D-04 DE=-2.18D-06 OVMax= 1.86D-04 Cycle 5 Pass 1 IDiag 3: E= 0.310103767864973E-01 Delta-E= -0.000000094124 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.310103767864973E-01 IErMin= 5 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 1.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-01-0.246D+00 0.450D+00-0.849D+00 0.156D+01 Coeff: 0.844D-01-0.246D+00 0.450D+00-0.849D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=2.29D-05 DE=-9.41D-08 OVMax= 4.00D-05 Cycle 6 Pass 1 IDiag 3: E= 0.310103728432694E-01 Delta-E= -0.000000003943 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.310103728432694E-01 IErMin= 6 ErrMin= 7.44D-07 ErrMax= 7.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-11 BMatP= 5.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-01 0.112D+00-0.206D+00 0.395D+00-0.872D+00 0.161D+01 Coeff: -0.385D-01 0.112D+00-0.206D+00 0.395D+00-0.872D+00 0.161D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.36D-07 MaxDP=5.85D-06 DE=-3.94D-09 OVMax= 9.57D-06 Cycle 7 Pass 1 IDiag 3: E= 0.310103725635429E-01 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.310103725635429E-01 IErMin= 7 ErrMin= 2.50D-07 ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-12 BMatP= 3.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-01-0.510D-01 0.934D-01-0.181D+00 0.423D+00-0.999D+00 Coeff-Com: 0.170D+01 Coeff: 0.175D-01-0.510D-01 0.934D-01-0.181D+00 0.423D+00-0.999D+00 Coeff: 0.170D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=2.08D-06 DE=-2.80D-10 OVMax= 2.53D-06 Cycle 8 Pass 1 IDiag 3: E= 0.310103725398392E-01 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.310103725398392E-01 IErMin= 8 ErrMin= 7.90D-08 ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 3.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.889D-02 0.259D-01-0.475D-01 0.922D-01-0.217D+00 0.529D+00 Coeff-Com: -0.105D+01 0.168D+01 Coeff: -0.889D-02 0.259D-01-0.475D-01 0.922D-01-0.217D+00 0.529D+00 Coeff: -0.105D+01 0.168D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=6.80D-07 DE=-2.37D-11 OVMax= 7.14D-07 Cycle 9 Pass 1 IDiag 3: E= 0.310103725380202E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.310103725380202E-01 IErMin= 9 ErrMin= 2.49D-08 ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-14 BMatP= 2.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-02-0.112D-01 0.205D-01-0.400D-01 0.947D-01-0.234D+00 Coeff-Com: 0.499D+00-0.111D+01 0.178D+01 Coeff: 0.383D-02-0.112D-01 0.205D-01-0.400D-01 0.947D-01-0.234D+00 Coeff: 0.499D+00-0.111D+01 0.178D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.65D-08 MaxDP=2.55D-07 DE=-1.82D-12 OVMax= 2.77D-07 Cycle 10 Pass 1 IDiag 3: E= 0.310103725377360E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.12D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.310103725377360E-01 IErMin=10 ErrMin= 4.12D-09 ErrMax= 4.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-15 BMatP= 2.69D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.311D-02-0.571D-02 0.112D-01-0.269D-01 0.671D-01 Coeff-Com: -0.148D+00 0.373D+00-0.791D+00 0.152D+01 Coeff: -0.107D-02 0.311D-02-0.571D-02 0.112D-01-0.269D-01 0.671D-01 Coeff: -0.148D+00 0.373D+00-0.791D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=4.83D-08 DE=-2.84D-13 OVMax= 5.92D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.310103725377E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0006 KE=-5.057045229680D+01 PE=-2.028596268362D+02 EE= 1.162124602017D+02 Leave Link 502 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-3.07737320D-02 1.70384242D-01 3.88631153D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001780432 0.000726560 0.001531037 2 1 0.000603451 0.000098067 -0.000072460 3 1 0.000374638 -0.000368397 -0.000449594 4 6 0.001362861 -0.000721289 -0.000753116 5 1 0.000123991 0.000074258 -0.000219691 6 6 0.000010034 0.002500627 -0.000509560 7 1 -0.000282177 -0.000556310 0.000110448 8 1 -0.000233771 -0.000773371 0.000086614 9 6 -0.000521686 -0.002200419 0.000599461 10 1 0.000216267 0.000487322 -0.000220068 11 1 0.000080030 0.000438224 -0.000053317 12 6 -0.000094491 -0.001550916 0.000288652 13 1 -0.000327909 0.000056165 -0.000049280 14 6 0.000934641 0.002700934 -0.000425078 15 1 -0.000475321 -0.000301725 0.000014758 16 1 0.000009875 -0.000609731 0.000121194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700934 RMS 0.000855845 Leave Link 716 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848475 RMS 0.000406463 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40646D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.44D-04 DEPred=-2.83D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 7.5343D-01 1.8724D-01 Trust test= 1.22D+00 RLast= 6.24D-02 DXMaxT set to 4.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00592 0.00617 0.01719 0.01747 Eigenvalues --- 0.03191 0.03194 0.03194 0.03207 0.03767 Eigenvalues --- 0.04216 0.04705 0.05323 0.09006 0.09741 Eigenvalues --- 0.12537 0.13074 0.13547 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16210 0.21826 0.21949 Eigenvalues --- 0.21994 0.22332 0.27602 0.30759 0.31728 Eigenvalues --- 0.32812 0.35127 0.35258 0.35466 0.36304 Eigenvalues --- 0.36396 0.36689 0.36806 0.36863 0.37019 Eigenvalues --- 0.62876 0.78431 RFO step: Lambda=-4.91306029D-05 EMin= 2.29847252D-03 Quartic linear search produced a step of 0.28230. Iteration 1 RMS(Cart)= 0.01081999 RMS(Int)= 0.00005185 Iteration 2 RMS(Cart)= 0.00007450 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 ITry= 1 IFail=0 DXMaxC= 3.19D-02 DCOld= 1.00D+10 DXMaxT= 4.48D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04088 -0.00009 -0.00033 0.00025 -0.00009 2.04079 R2 2.03980 0.00019 0.00011 0.00091 0.00102 2.04081 R3 2.51842 -0.00134 -0.00363 0.00106 -0.00257 2.51585 R4 2.06307 -0.00009 0.00080 -0.00021 0.00059 2.06366 R5 2.83651 0.00059 -0.00211 0.00368 0.00157 2.83809 R6 2.09373 0.00035 0.00280 0.00026 0.00306 2.09679 R7 2.09570 0.00046 0.00286 0.00058 0.00344 2.09914 R8 2.90740 -0.00070 -0.00197 -0.00190 -0.00387 2.90353 R9 2.09971 0.00045 0.00311 0.00043 0.00354 2.10325 R10 2.09891 0.00029 0.00283 -0.00003 0.00280 2.10171 R11 2.83498 -0.00011 -0.00056 -0.00069 -0.00125 2.83373 R12 2.06744 0.00024 0.00149 0.00057 0.00206 2.06950 R13 2.51867 -0.00185 -0.00349 -0.00012 -0.00361 2.51505 R14 2.03851 0.00000 -0.00007 0.00038 0.00031 2.03882 R15 2.04095 0.00008 0.00007 0.00058 0.00066 2.04161 A1 1.98086 -0.00086 -0.00314 -0.00577 -0.00891 1.97195 A2 2.15700 0.00038 0.00171 0.00253 0.00423 2.16123 A3 2.14532 0.00048 0.00143 0.00324 0.00467 2.15000 A4 2.12321 -0.00030 0.00077 -0.00188 -0.00110 2.12210 A5 2.15964 0.00023 -0.00162 0.00218 0.00056 2.16021 A6 2.00033 0.00007 0.00085 -0.00031 0.00054 2.00087 A7 1.94207 -0.00015 0.00157 0.00015 0.00171 1.94378 A8 1.90816 -0.00013 0.00007 0.00085 0.00091 1.90907 A9 1.92706 0.00074 0.00089 0.00562 0.00649 1.93354 A10 1.85499 -0.00027 -0.00343 -0.00694 -0.01036 1.84463 A11 1.91270 -0.00012 -0.00025 0.00020 -0.00007 1.91263 A12 1.91754 -0.00011 0.00102 -0.00036 0.00064 1.91818 A13 1.90162 -0.00012 -0.00078 0.00054 -0.00025 1.90137 A14 1.90951 -0.00004 -0.00035 0.00112 0.00075 1.91027 A15 2.00465 0.00058 0.00207 0.00289 0.00495 2.00960 A16 1.84771 -0.00015 -0.00217 -0.00399 -0.00616 1.84155 A17 1.89734 -0.00014 0.00029 -0.00027 0.00002 1.89736 A18 1.89655 -0.00020 0.00061 -0.00088 -0.00028 1.89627 A19 1.96969 0.00010 0.00040 0.00012 0.00052 1.97021 A20 2.20857 0.00027 0.00037 0.00115 0.00152 2.21009 A21 2.10493 -0.00037 -0.00077 -0.00127 -0.00205 2.10288 A22 2.16895 0.00035 0.00173 0.00208 0.00381 2.17276 A23 2.13854 0.00046 0.00145 0.00314 0.00459 2.14313 A24 1.97569 -0.00080 -0.00319 -0.00521 -0.00840 1.96730 D1 -3.13950 -0.00001 0.00180 -0.00199 -0.00019 -3.13968 D2 0.00612 0.00001 0.00154 -0.00028 0.00126 0.00737 D3 0.00142 0.00006 0.00013 0.00194 0.00208 0.00350 D4 -3.13615 0.00007 -0.00013 0.00365 0.00352 -3.13263 D5 0.10117 0.00015 -0.00197 -0.01225 -0.01422 0.08695 D6 2.14481 -0.00035 -0.00519 -0.02015 -0.02535 2.11946 D7 -2.02680 -0.00010 -0.00332 -0.01649 -0.01982 -2.04662 D8 -3.03666 0.00016 -0.00222 -0.01065 -0.01286 -3.04952 D9 -0.99302 -0.00033 -0.00544 -0.01855 -0.02399 -1.01701 D10 1.11855 -0.00009 -0.00357 -0.01489 -0.01846 1.10009 D11 1.03176 -0.00015 -0.00329 -0.00392 -0.00721 1.02454 D12 -0.98073 0.00011 -0.00007 -0.00007 -0.00015 -0.98088 D13 -3.11860 -0.00001 -0.00207 -0.00185 -0.00392 -3.12251 D14 -1.11344 -0.00037 -0.00568 -0.00799 -0.01367 -1.12710 D15 -3.12593 -0.00011 -0.00246 -0.00414 -0.00660 -3.13253 D16 1.01939 -0.00023 -0.00446 -0.00591 -0.01037 1.00903 D17 3.13773 0.00009 -0.00198 0.00050 -0.00147 3.13626 D18 1.12524 0.00035 0.00124 0.00435 0.00559 1.13084 D19 -1.01262 0.00023 -0.00075 0.00258 0.00183 -1.01080 D20 3.14064 0.00002 0.00029 0.00128 0.00158 -3.14097 D21 -0.00169 0.00003 0.00028 0.00164 0.00192 0.00022 D22 -1.00741 0.00017 0.00092 0.00379 0.00471 -1.00269 D23 2.13345 0.00017 0.00091 0.00415 0.00506 2.13850 D24 0.99580 -0.00018 -0.00116 -0.00153 -0.00269 0.99311 D25 -2.14653 -0.00018 -0.00117 -0.00117 -0.00235 -2.14888 D26 -0.00054 0.00001 -0.00005 0.00034 0.00029 -0.00025 D27 -3.14123 -0.00000 0.00006 -0.00019 -0.00013 -3.14137 D28 3.14026 0.00001 -0.00006 0.00072 0.00066 3.14092 D29 -0.00043 0.00000 0.00004 0.00019 0.00023 -0.00020 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.031890 0.001800 NO RMS Displacement 0.010809 0.001200 NO Predicted change in Energy=-4.318354D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806867 -0.276589 -0.396274 2 1 0 2.674006 -0.985335 -1.200203 3 1 0 3.826848 0.064782 -0.299307 4 6 0 1.821475 0.136759 0.397821 5 1 0 1.996966 0.857055 1.199655 6 6 0 0.401190 -0.337484 0.281879 7 1 0 0.302164 -1.134045 -0.484173 8 1 0 0.088371 -0.802504 1.240950 9 6 0 -0.536692 0.829320 -0.064132 10 1 0 -0.205904 1.286430 -1.023495 11 1 0 -0.428736 1.630330 0.699848 12 6 0 -1.987593 0.468128 -0.178437 13 1 0 -2.621735 1.325853 -0.426401 14 6 0 -2.520741 -0.739813 -0.011244 15 1 0 -1.958148 -1.627474 0.232808 16 1 0 -3.579615 -0.930685 -0.109026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079942 0.000000 3 H 1.079953 1.800945 0.000000 4 C 1.331331 2.130630 2.124309 0.000000 5 H 2.118509 3.100339 2.494604 1.092044 0.000000 6 C 2.500176 2.789618 3.497817 1.501851 2.194478 7 H 2.648867 2.482025 3.727568 2.168217 3.110001 8 H 3.216724 3.560641 4.135310 2.143999 2.529540 9 C 3.537335 3.859043 4.436249 2.500798 2.831492 10 H 3.451554 3.672332 4.275507 2.729862 3.159017 11 H 3.912410 4.480949 4.643193 2.717614 2.594569 12 C 4.856841 4.988694 5.829667 3.866637 4.234042 13 H 5.660252 5.829685 6.571961 4.672837 4.918966 14 C 5.361551 5.334726 6.404860 4.448657 4.942260 15 H 4.992595 4.891085 6.050872 4.174362 4.769759 16 H 6.426314 6.348341 7.475484 5.528843 6.000576 6 7 8 9 10 6 C 0.000000 7 H 1.109572 0.000000 8 H 1.110818 1.769654 0.000000 9 C 1.536482 2.175985 2.181007 0.000000 10 H 2.170175 2.531343 3.094828 1.112991 0.000000 11 H 2.176181 3.094816 2.545363 1.112176 1.771392 12 C 2.562652 2.811301 2.817586 1.499546 2.134985 13 H 3.522276 3.821468 3.828138 2.173750 2.488839 14 C 2.964030 2.889268 2.894717 2.530103 3.238639 15 H 2.689416 2.422094 2.425936 2.853865 3.624844 16 H 4.043700 3.905163 3.910625 3.515539 4.139297 11 12 13 14 15 11 H 0.000000 12 C 2.133573 0.000000 13 H 2.484026 1.095132 0.000000 14 C 3.240326 1.330909 2.109390 0.000000 15 H 3.629120 2.135775 3.097909 1.078895 0.000000 16 H 4.140183 2.120384 2.471886 1.080374 1.797643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.33D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.807333 -0.289505 -0.386150 2 1 0 2.675519 -1.019082 -1.171398 3 1 0 3.827104 0.054640 -0.297113 4 6 0 1.820998 0.144131 0.395864 5 1 0 1.995439 0.885215 1.178760 6 6 0 0.400985 -0.333475 0.290930 7 1 0 0.302995 -1.149836 -0.454124 8 1 0 0.087336 -0.773359 1.261519 9 6 0 -0.536918 0.823553 -0.086433 10 1 0 -0.205297 1.255527 -1.057089 11 1 0 -0.429999 1.644309 0.656442 12 6 0 -1.987586 0.458990 -0.192719 13 1 0 -2.621750 1.309716 -0.463675 14 6 0 -2.520517 -0.744348 0.005474 15 1 0 -1.957888 -1.625127 0.273230 16 1 0 -3.579229 -0.938081 -0.088354 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2237691 1.5541957 1.4576738 Leave Link 202 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.081753971 ECS= 2.822876264 EG= 0.287020621 EHC= 0.000479658 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.192130514 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1910740508 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 0.004731 -0.000047 -0.000370 Ang= 0.54 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:25 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.311985019312147E-01 DIIS: error= 1.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.311985019312147E-01 IErMin= 1 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 4.09D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.99D-04 MaxDP=4.31D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310213402276815E-01 Delta-E= -0.000177161704 Rises=F Damp=F DIIS: error= 6.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310213402276815E-01 IErMin= 2 ErrMin= 6.38D-04 ErrMax= 6.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-06 BMatP= 4.09D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.38D-03 Coeff-Com: -0.784D+00 0.178D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.779D+00 0.178D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.59D-04 MaxDP=4.08D-03 DE=-1.77D-04 OVMax= 3.88D-03 Cycle 3 Pass 1 IDiag 3: E= 0.309637744335305E-01 Delta-E= -0.000057565794 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.309637744335305E-01 IErMin= 3 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 9.00D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.436D+00-0.108D+01 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.436D+00-0.108D+01 0.164D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.14D-05 MaxDP=8.29D-04 DE=-5.76D-05 OVMax= 8.22D-04 Cycle 4 Pass 1 IDiag 3: E= 0.309618897903192E-01 Delta-E= -0.000001884643 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.309618897903192E-01 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-09 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D+00 0.427D+00-0.733D+00 0.148D+01 Coeff: -0.170D+00 0.427D+00-0.733D+00 0.148D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=9.61D-05 DE=-1.88D-06 OVMax= 1.20D-04 Cycle 5 Pass 1 IDiag 3: E= 0.309618393644087E-01 Delta-E= -0.000000050426 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.309618393644087E-01 IErMin= 5 ErrMin= 3.09D-06 ErrMax= 3.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-10 BMatP= 7.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.733D-01-0.184D+00 0.320D+00-0.790D+00 0.158D+01 Coeff: 0.733D-01-0.184D+00 0.320D+00-0.790D+00 0.158D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.05D-06 MaxDP=2.32D-05 DE=-5.04D-08 OVMax= 3.67D-05 Cycle 6 Pass 1 IDiag 3: E= 0.309618355029784E-01 Delta-E= -0.000000003861 Rises=F Damp=F DIIS: error= 7.70D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.309618355029784E-01 IErMin= 6 ErrMin= 7.70D-07 ErrMax= 7.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-11 BMatP= 5.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.912D-01-0.159D+00 0.401D+00-0.967D+00 0.167D+01 Coeff: -0.364D-01 0.912D-01-0.159D+00 0.401D+00-0.967D+00 0.167D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.17D-07 MaxDP=5.65D-06 DE=-3.86D-09 OVMax= 1.10D-05 Cycle 7 Pass 1 IDiag 3: E= 0.309618351931817E-01 Delta-E= -0.000000000310 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.309618351931817E-01 IErMin= 7 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 3.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-01-0.380D-01 0.661D-01-0.169D+00 0.429D+00-0.933D+00 Coeff-Com: 0.163D+01 Coeff: 0.152D-01-0.380D-01 0.661D-01-0.169D+00 0.429D+00-0.933D+00 Coeff: 0.163D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.38D-07 MaxDP=1.91D-06 DE=-3.10D-10 OVMax= 2.26D-06 Cycle 8 Pass 1 IDiag 3: E= 0.309618351729455E-01 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 7.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.309618351729455E-01 IErMin= 8 ErrMin= 7.26D-08 ErrMax= 7.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-02 0.180D-01-0.312D-01 0.800D-01-0.203D+00 0.455D+00 Coeff-Com: -0.947D+00 0.164D+01 Coeff: -0.718D-02 0.180D-01-0.312D-01 0.800D-01-0.203D+00 0.455D+00 Coeff: -0.947D+00 0.164D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.96D-08 MaxDP=6.39D-07 DE=-2.02D-11 OVMax= 6.78D-07 Cycle 9 Pass 1 IDiag 3: E= 0.309618351712970E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.79D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.309618351712970E-01 IErMin= 9 ErrMin= 2.79D-08 ErrMax= 2.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-14 BMatP= 2.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-02-0.844D-02 0.147D-01-0.376D-01 0.956D-01-0.215D+00 Coeff-Com: 0.487D+00-0.118D+01 0.184D+01 Coeff: 0.337D-02-0.844D-02 0.147D-01-0.376D-01 0.956D-01-0.215D+00 Coeff: 0.487D+00-0.118D+01 0.184D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=2.61D-07 DE=-1.65D-12 OVMax= 2.95D-07 Cycle 10 Pass 1 IDiag 3: E= 0.309618351709560E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.08D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.309618351709560E-01 IErMin=10 ErrMin= 5.08D-09 ErrMax= 5.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-15 BMatP= 2.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-03 0.187D-02-0.324D-02 0.830D-02-0.210D-01 0.469D-01 Coeff-Com: -0.113D+00 0.332D+00-0.742D+00 0.149D+01 Coeff: -0.746D-03 0.187D-02-0.324D-02 0.830D-02-0.210D-01 0.469D-01 Coeff: -0.113D+00 0.332D+00-0.742D+00 0.149D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=5.51D-08 DE=-3.41D-13 OVMax= 6.66D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.309618351710E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0006 KE=-5.056928670866D+01 PE=-2.027488399050D+02 EE= 1.161580143980D+02 Leave Link 502 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-3.09233577D-02 1.68324598D-01 3.81620375D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035540 -0.000059691 0.000259670 2 1 0.000100190 0.000013469 -0.000079323 3 1 0.000036217 -0.000059824 -0.000094147 4 6 -0.000528701 -0.000216342 0.000086126 5 1 -0.000081671 -0.000004175 -0.000255248 6 6 -0.000115705 0.000366294 -0.000045355 7 1 0.000146158 0.000196593 0.000210791 8 1 0.000207872 -0.000031226 -0.000265771 9 6 0.000301063 -0.000038802 0.000137033 10 1 -0.000095562 -0.000018027 0.000274004 11 1 -0.000039246 -0.000145679 -0.000244598 12 6 0.000253509 0.000506768 -0.000067099 13 1 0.000050831 -0.000116415 0.000016491 14 6 -0.000168080 -0.000159597 0.000034674 15 1 -0.000039180 -0.000096210 0.000011894 16 1 0.000007845 -0.000137136 0.000020858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528701 RMS 0.000181555 Leave Link 716 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591354 RMS 0.000142961 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14296D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.85D-05 DEPred=-4.32D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 7.5343D-01 1.7452D-01 Trust test= 1.12D+00 RLast= 5.82D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00485 0.00593 0.01718 0.01746 Eigenvalues --- 0.03182 0.03194 0.03194 0.03211 0.03728 Eigenvalues --- 0.04147 0.04732 0.05314 0.08982 0.09773 Eigenvalues --- 0.12659 0.13092 0.13259 0.16000 0.16000 Eigenvalues --- 0.16007 0.16013 0.16197 0.21786 0.21992 Eigenvalues --- 0.22206 0.22370 0.27354 0.30846 0.32587 Eigenvalues --- 0.35107 0.35206 0.35348 0.35594 0.36323 Eigenvalues --- 0.36438 0.36696 0.36808 0.36870 0.37055 Eigenvalues --- 0.63305 0.83098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.72991735D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -4.85D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6239096743D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 8.38D-04 Info= 0 Equed=N FErr= 3.82D-15 BErr= 3.09D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.79827 -0.79827 Iteration 1 RMS(Cart)= 0.01007698 RMS(Int)= 0.00004571 Iteration 2 RMS(Cart)= 0.00006421 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 ITry= 1 IFail=0 DXMaxC= 3.44D-02 DCOld= 1.00D+10 DXMaxT= 4.48D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04079 0.00004 -0.00007 0.00015 0.00009 2.04088 R2 2.04081 0.00001 0.00081 -0.00059 0.00022 2.04104 R3 2.51585 0.00006 -0.00205 0.00133 -0.00072 2.51513 R4 2.06366 -0.00020 0.00047 -0.00083 -0.00036 2.06331 R5 2.83809 -0.00059 0.00126 -0.00350 -0.00225 2.83584 R6 2.09679 -0.00030 0.00244 -0.00241 0.00003 2.09682 R7 2.09914 -0.00027 0.00274 -0.00258 0.00016 2.09931 R8 2.90353 -0.00036 -0.00309 0.00073 -0.00237 2.90116 R9 2.10325 -0.00027 0.00282 -0.00259 0.00023 2.10348 R10 2.10171 -0.00028 0.00224 -0.00219 0.00005 2.10176 R11 2.83373 -0.00010 -0.00100 0.00028 -0.00071 2.83302 R12 2.06950 -0.00012 0.00164 -0.00142 0.00023 2.06973 R13 2.51505 0.00044 -0.00288 0.00273 -0.00016 2.51490 R14 2.03882 0.00006 0.00025 0.00001 0.00026 2.03907 R15 2.04161 0.00001 0.00053 -0.00033 0.00019 2.04180 A1 1.97195 -0.00016 -0.00711 0.00404 -0.00307 1.96888 A2 2.16123 0.00008 0.00338 -0.00185 0.00153 2.16276 A3 2.15000 0.00008 0.00373 -0.00219 0.00154 2.15154 A4 2.12210 -0.00003 -0.00088 0.00080 -0.00008 2.12203 A5 2.16021 0.00008 0.00045 -0.00020 0.00025 2.16045 A6 2.00087 -0.00006 0.00043 -0.00060 -0.00017 2.00070 A7 1.94378 -0.00015 0.00136 -0.00213 -0.00078 1.94299 A8 1.90907 -0.00011 0.00072 -0.00170 -0.00099 1.90807 A9 1.93354 0.00015 0.00518 -0.00311 0.00205 1.93560 A10 1.84463 -0.00002 -0.00827 0.00541 -0.00287 1.84176 A11 1.91263 0.00009 -0.00006 0.00147 0.00140 1.91403 A12 1.91818 0.00003 0.00051 0.00047 0.00097 1.91915 A13 1.90137 0.00009 -0.00020 0.00080 0.00059 1.90196 A14 1.91027 0.00009 0.00060 0.00017 0.00077 1.91104 A15 2.00960 -0.00018 0.00395 -0.00374 0.00020 2.00980 A16 1.84155 -0.00008 -0.00492 0.00282 -0.00209 1.83946 A17 1.89736 0.00004 0.00001 0.00022 0.00023 1.89758 A18 1.89627 0.00004 -0.00022 0.00031 0.00008 1.89635 A19 1.97021 0.00006 0.00042 0.00000 0.00042 1.97063 A20 2.21009 -0.00006 0.00122 -0.00124 -0.00002 2.21007 A21 2.10288 -0.00000 -0.00164 0.00123 -0.00040 2.10248 A22 2.17276 0.00002 0.00304 -0.00199 0.00105 2.17381 A23 2.14313 0.00013 0.00366 -0.00176 0.00190 2.14503 A24 1.96730 -0.00015 -0.00670 0.00375 -0.00295 1.96435 D1 -3.13968 0.00004 -0.00015 0.00175 0.00160 -3.13808 D2 0.00737 0.00003 0.00100 0.00055 0.00155 0.00892 D3 0.00350 -0.00000 0.00166 -0.00141 0.00025 0.00375 D4 -3.13263 -0.00001 0.00281 -0.00261 0.00020 -3.13243 D5 0.08695 0.00001 -0.01135 -0.00663 -0.01798 0.06897 D6 2.11946 -0.00017 -0.02024 -0.00231 -0.02254 2.09692 D7 -2.04662 -0.00011 -0.01582 -0.00484 -0.02066 -2.06729 D8 -3.04952 0.00000 -0.01027 -0.00776 -0.01802 -3.06754 D9 -1.01701 -0.00018 -0.01915 -0.00343 -0.02259 -1.03960 D10 1.10009 -0.00012 -0.01474 -0.00597 -0.02071 1.07938 D11 1.02454 -0.00000 -0.00576 0.00312 -0.00265 1.02190 D12 -0.98088 -0.00001 -0.00012 -0.00078 -0.00089 -0.98177 D13 -3.12251 -0.00000 -0.00313 0.00138 -0.00175 -3.12426 D14 -1.12710 0.00002 -0.01091 0.00690 -0.00401 -1.13111 D15 -3.13253 0.00001 -0.00527 0.00301 -0.00226 -3.13478 D16 1.00903 0.00002 -0.00828 0.00517 -0.00311 1.00592 D17 3.13626 -0.00002 -0.00118 -0.00073 -0.00191 3.13435 D18 1.13084 -0.00003 0.00447 -0.00462 -0.00015 1.13068 D19 -1.01080 -0.00002 0.00146 -0.00247 -0.00101 -1.01180 D20 -3.14097 0.00001 0.00126 0.00069 0.00194 -3.13903 D21 0.00022 0.00001 0.00153 0.00043 0.00196 0.00218 D22 -1.00269 0.00003 0.00376 -0.00073 0.00304 -0.99966 D23 2.13850 0.00003 0.00404 -0.00098 0.00306 2.14156 D24 0.99311 -0.00002 -0.00215 0.00288 0.00073 0.99384 D25 -2.14888 -0.00002 -0.00187 0.00262 0.00075 -2.14813 D26 -0.00025 -0.00000 0.00023 -0.00023 0.00000 -0.00024 D27 -3.14137 0.00001 -0.00011 0.00031 0.00021 -3.14116 D28 3.14092 -0.00000 0.00053 -0.00051 0.00002 3.14094 D29 -0.00020 0.00001 0.00019 0.00004 0.00023 0.00003 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.034418 0.001800 NO RMS Displacement 0.010072 0.001200 NO Predicted change in Energy=-8.671482D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.808774 -0.284649 -0.391661 2 1 0 2.679954 -1.003548 -1.187249 3 1 0 3.829312 0.055866 -0.296233 4 6 0 1.820678 0.140961 0.391889 5 1 0 1.993535 0.872348 1.183937 6 6 0 0.401391 -0.332727 0.276857 7 1 0 0.302158 -1.127205 -0.491351 8 1 0 0.092542 -0.804418 1.234056 9 6 0 -0.539322 0.832653 -0.060606 10 1 0 -0.210964 1.297479 -1.017234 11 1 0 -0.432412 1.630224 0.707148 12 6 0 -1.989104 0.468626 -0.175161 13 1 0 -2.625906 1.325700 -0.419054 14 6 0 -2.519223 -0.741176 -0.012518 15 1 0 -1.955213 -1.629225 0.227422 16 1 0 -3.577478 -0.936184 -0.109972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079987 0.000000 3 H 1.080072 1.799248 0.000000 4 C 1.330950 2.131181 2.124939 0.000000 5 H 2.117963 3.100433 2.495520 1.091855 0.000000 6 C 2.498944 2.790243 3.497152 1.500662 2.193153 7 H 2.646311 2.480621 3.725392 2.166624 3.108948 8 H 3.207964 3.549236 4.128598 2.142298 2.535317 9 C 3.545096 3.873589 4.443408 2.500557 2.822380 10 H 3.466019 3.698789 4.287805 2.729602 3.144154 11 H 3.921659 4.495812 4.652705 2.719137 2.585909 12 C 4.861474 4.999173 5.834295 3.865663 4.227476 13 H 5.668309 5.845312 6.580076 4.672617 4.910636 14 C 5.360944 5.336692 6.404660 4.447072 4.939631 15 H 4.988659 4.886465 6.047683 4.173482 4.771310 16 H 6.425578 6.349844 7.475252 5.527403 5.998431 6 7 8 9 10 6 C 0.000000 7 H 1.109588 0.000000 8 H 1.110906 1.767813 0.000000 9 C 1.535230 2.175930 2.180689 0.000000 10 H 2.169613 2.533562 3.094898 1.113112 0.000000 11 H 2.175673 3.095062 2.545720 1.112203 1.770100 12 C 2.561436 2.810077 2.817762 1.499169 2.134917 13 H 3.521250 3.820410 3.828856 2.173802 2.488084 14 C 2.963201 2.887645 2.894696 2.529676 3.239388 15 H 2.690155 2.421649 2.426297 2.854566 3.627281 16 H 4.042919 3.903013 3.910603 3.515909 4.140748 11 12 13 14 15 11 H 0.000000 12 C 2.133323 0.000000 13 H 2.484448 1.095252 0.000000 14 C 3.239790 1.330827 2.109177 0.000000 15 H 3.629471 2.136399 3.098280 1.079032 0.000000 16 H 4.140721 2.121478 2.473285 1.080476 1.796075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.08D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.809763 -0.297644 -0.378523 2 1 0 2.682911 -1.043123 -1.149588 3 1 0 3.829709 0.047354 -0.293429 4 6 0 1.820123 0.152708 0.389087 5 1 0 1.990999 0.910611 1.156244 6 6 0 0.401638 -0.326618 0.288421 7 1 0 0.304445 -1.146668 -0.452699 8 1 0 0.092281 -0.766234 1.260607 9 6 0 -0.540284 0.825383 -0.089215 10 1 0 -0.211410 1.258185 -1.060576 11 1 0 -0.435419 1.648520 0.651356 12 6 0 -1.989419 0.455628 -0.193134 13 1 0 -2.627116 1.303086 -0.466510 14 6 0 -2.518052 -0.748765 0.009558 15 1 0 -1.953098 -1.627418 0.279942 16 1 0 -3.575914 -0.948461 -0.082507 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2304825 1.5546520 1.4561228 Leave Link 202 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.086533748 ECS= 2.824471890 EG= 0.287221629 EHC= 0.000480012 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.198707279 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1976508165 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:26 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.003839 0.000026 -0.000442 Ang= 0.44 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.311695098091889E-01 DIIS: error= 1.23D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.311695098091889E-01 IErMin= 1 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 3.62D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.85D-04 MaxDP=4.46D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310068147827849E-01 Delta-E= -0.000162695026 Rises=F Damp=F DIIS: error= 6.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310068147827849E-01 IErMin= 2 ErrMin= 6.42D-04 ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 3.62D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03 Coeff-Com: -0.845D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.840D+00 0.184D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=4.38D-03 DE=-1.63D-04 OVMax= 3.92D-03 Cycle 3 Pass 1 IDiag 3: E= 0.309506493941001E-01 Delta-E= -0.000056165389 Rises=F Damp=F DIIS: error= 9.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.309506493941001E-01 IErMin= 3 ErrMin= 9.34D-05 ErrMax= 9.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 8.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D+00-0.110D+01 0.163D+01 Coeff: 0.469D+00-0.110D+01 0.163D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.44D-05 MaxDP=7.51D-04 DE=-5.62D-05 OVMax= 7.52D-04 Cycle 4 Pass 1 IDiag 3: E= 0.309491152957264E-01 Delta-E= -0.000001534098 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.309491152957264E-01 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-09 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D+00 0.446D+00-0.743D+00 0.149D+01 Coeff: -0.188D+00 0.446D+00-0.743D+00 0.149D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=8.89D-05 DE=-1.53D-06 OVMax= 1.18D-04 Cycle 5 Pass 1 IDiag 3: E= 0.309490652575164E-01 Delta-E= -0.000000050038 Rises=F Damp=F DIIS: error= 2.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.309490652575164E-01 IErMin= 5 ErrMin= 2.91D-06 ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-10 BMatP= 7.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-01-0.188D+00 0.317D+00-0.792D+00 0.158D+01 Coeff: 0.794D-01-0.188D+00 0.317D+00-0.792D+00 0.158D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=2.23D-05 DE=-5.00D-08 OVMax= 4.19D-05 Cycle 6 Pass 1 IDiag 3: E= 0.309490612358729E-01 Delta-E= -0.000000004022 Rises=F Damp=F DIIS: error= 7.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.309490612358729E-01 IErMin= 6 ErrMin= 7.51D-07 ErrMax= 7.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-11 BMatP= 5.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-01 0.805D-01-0.136D+00 0.353D+00-0.863D+00 0.160D+01 Coeff: -0.340D-01 0.805D-01-0.136D+00 0.353D+00-0.863D+00 0.160D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.39D-07 MaxDP=5.59D-06 DE=-4.02D-09 OVMax= 1.09D-05 Cycle 7 Pass 1 IDiag 3: E= 0.309490609758143E-01 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.309490609758143E-01 IErMin= 7 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 3.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.321D-01 0.541D-01-0.143D+00 0.370D+00-0.873D+00 Coeff-Com: 0.161D+01 Coeff: 0.135D-01-0.321D-01 0.541D-01-0.143D+00 0.370D+00-0.873D+00 Coeff: 0.161D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.32D-06 DE=-2.60D-10 OVMax= 1.82D-06 Cycle 8 Pass 1 IDiag 3: E= 0.309490609592160E-01 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.309490609592160E-01 IErMin= 8 ErrMin= 6.18D-08 ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.580D-02 0.137D-01-0.232D-01 0.618D-01-0.163D+00 0.404D+00 Coeff-Com: -0.893D+00 0.161D+01 Coeff: -0.580D-02 0.137D-01-0.232D-01 0.618D-01-0.163D+00 0.404D+00 Coeff: -0.893D+00 0.161D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.23D-08 MaxDP=4.69D-07 DE=-1.66D-11 OVMax= 5.52D-07 Cycle 9 Pass 1 IDiag 3: E= 0.309490609580223E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.309490609580223E-01 IErMin= 9 ErrMin= 2.80D-08 ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-14 BMatP= 1.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-02-0.768D-02 0.130D-01-0.348D-01 0.922D-01-0.233D+00 Coeff-Com: 0.554D+00-0.142D+01 0.203D+01 Coeff: 0.324D-02-0.768D-02 0.130D-01-0.348D-01 0.922D-01-0.233D+00 Coeff: 0.554D+00-0.142D+01 0.203D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.13D-08 MaxDP=2.94D-07 DE=-1.19D-12 OVMax= 3.29D-07 Cycle 10 Pass 1 IDiag 3: E= 0.309490609577665E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.61D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.309490609577665E-01 IErMin=10 ErrMin= 4.61D-09 ErrMax= 4.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-15 BMatP= 3.08D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.723D-03 0.171D-02-0.290D-02 0.781D-02-0.209D-01 0.536D-01 Coeff-Com: -0.134D+00 0.395D+00-0.758D+00 0.146D+01 Coeff: -0.723D-03 0.171D-02-0.290D-02 0.781D-02-0.209D-01 0.536D-01 Coeff: -0.134D+00 0.395D+00-0.758D+00 0.146D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=4.86D-08 DE=-2.56D-13 OVMax= 5.45D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.309490609578E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0006 KE=-5.057070016013D+01 PE=-2.027579703418D+02 EE= 1.161619687464D+02 Leave Link 502 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-3.18809307D-02 1.68343524D-01 3.72891062D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575949 -0.000216948 -0.000241171 2 1 -0.000058713 -0.000035768 -0.000014972 3 1 -0.000038459 0.000012662 0.000060653 4 6 -0.000166325 0.000242974 0.000291812 5 1 0.000019520 0.000083836 -0.000101627 6 6 -0.000336596 -0.000578498 0.000082434 7 1 0.000030233 0.000208304 0.000015749 8 1 0.000106372 0.000035315 -0.000112411 9 6 0.000207047 0.000567093 -0.000041036 10 1 -0.000113551 -0.000094967 0.000206709 11 1 -0.000059290 -0.000156718 -0.000131271 12 6 -0.000089825 0.000482359 -0.000114837 13 1 0.000091911 -0.000134512 0.000025536 14 6 -0.000273901 -0.000517889 0.000076545 15 1 0.000073550 0.000024974 0.000005728 16 1 0.000032078 0.000077783 -0.000007841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578498 RMS 0.000217984 Leave Link 716 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547295 RMS 0.000124005 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12400D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-05 DEPred=-8.67D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-02 DXNew= 7.5343D-01 1.5483D-01 Trust test= 1.47D+00 RLast= 5.16D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00156 0.00234 0.00593 0.01717 0.01751 Eigenvalues --- 0.03189 0.03194 0.03194 0.03230 0.03721 Eigenvalues --- 0.04131 0.05294 0.05408 0.09194 0.09773 Eigenvalues --- 0.12642 0.13121 0.15436 0.15988 0.16000 Eigenvalues --- 0.16010 0.16092 0.16250 0.21673 0.21992 Eigenvalues --- 0.22017 0.22501 0.28980 0.30864 0.32151 Eigenvalues --- 0.35113 0.35199 0.35453 0.36252 0.36298 Eigenvalues --- 0.36690 0.36800 0.36877 0.36994 0.42186 Eigenvalues --- 0.64179 0.87931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.48335944D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.28D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1443198537D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 5.77D-06 Info= 0 Equed=N FErr= 1.47D-12 BErr= 9.77D-17 Old DIIS coefficients: 3.19062 -2.13608 -0.05454 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.94916 -0.05084 Iteration 1 RMS(Cart)= 0.02317592 RMS(Int)= 0.00023658 Iteration 2 RMS(Cart)= 0.00034049 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000308 ITry= 1 IFail=0 DXMaxC= 7.79D-02 DCOld= 1.00D+10 DXMaxT= 4.48D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04088 0.00004 0.00017 -0.00000 0.00016 2.04104 R2 2.04104 -0.00003 0.00050 -0.00028 0.00022 2.04126 R3 2.51513 0.00055 -0.00157 0.00116 -0.00041 2.51472 R4 2.06331 -0.00001 -0.00068 0.00040 -0.00028 2.06302 R5 2.83584 0.00034 -0.00442 0.00390 -0.00052 2.83532 R6 2.09682 -0.00016 0.00022 -0.00016 0.00006 2.09688 R7 2.09931 -0.00014 0.00050 -0.00015 0.00036 2.09966 R8 2.90116 0.00026 -0.00493 0.00329 -0.00164 2.89953 R9 2.10348 -0.00025 0.00064 -0.00068 -0.00004 2.10343 R10 2.10176 -0.00021 0.00024 -0.00041 -0.00017 2.10159 R11 2.83302 0.00018 -0.00149 0.00155 0.00006 2.83308 R12 2.06973 -0.00016 0.00056 -0.00063 -0.00008 2.06965 R13 2.51490 0.00045 -0.00050 0.00027 -0.00022 2.51467 R14 2.03907 0.00002 0.00053 -0.00020 0.00033 2.03940 R15 2.04180 -0.00004 0.00042 -0.00037 0.00005 2.04185 A1 1.96888 0.00008 -0.00660 0.00277 -0.00383 1.96505 A2 2.16276 -0.00003 0.00328 -0.00131 0.00197 2.16473 A3 2.15154 -0.00005 0.00332 -0.00146 0.00186 2.15340 A4 2.12203 -0.00010 -0.00021 -0.00085 -0.00106 2.12096 A5 2.16045 0.00009 0.00052 0.00026 0.00079 2.16124 A6 2.00070 0.00000 -0.00031 0.00058 0.00027 2.00096 A7 1.94299 -0.00004 -0.00148 0.00083 -0.00067 1.94233 A8 1.90807 -0.00005 -0.00194 0.00021 -0.00174 1.90633 A9 1.93560 0.00008 0.00444 -0.00090 0.00352 1.93912 A10 1.84176 0.00005 -0.00626 0.00242 -0.00384 1.83792 A11 1.91403 -0.00002 0.00279 -0.00138 0.00141 1.91544 A12 1.91915 -0.00002 0.00198 -0.00104 0.00094 1.92009 A13 1.90196 0.00006 0.00117 -0.00011 0.00107 1.90303 A14 1.91104 0.00005 0.00158 -0.00023 0.00134 1.91238 A15 2.00980 -0.00012 0.00065 -0.00040 0.00025 2.01005 A16 1.83946 -0.00001 -0.00450 0.00167 -0.00283 1.83663 A17 1.89758 0.00001 0.00046 -0.00041 0.00004 1.89763 A18 1.89635 0.00001 0.00014 -0.00032 -0.00018 1.89617 A19 1.97063 0.00002 0.00087 -0.00002 0.00085 1.97148 A20 2.21007 -0.00004 0.00004 -0.00003 0.00001 2.21008 A21 2.10248 0.00001 -0.00091 0.00005 -0.00086 2.10162 A22 2.17381 -0.00005 0.00229 -0.00105 0.00124 2.17505 A23 2.14503 -0.00005 0.00404 -0.00182 0.00222 2.14725 A24 1.96435 0.00010 -0.00633 0.00287 -0.00346 1.96088 D1 -3.13808 -0.00002 0.00319 -0.00265 0.00054 -3.13754 D2 0.00892 0.00001 0.00317 -0.00043 0.00274 0.01166 D3 0.00375 0.00001 0.00061 -0.00013 0.00048 0.00423 D4 -3.13243 0.00003 0.00059 0.00209 0.00268 -3.12975 D5 0.06897 -0.00010 -0.03668 -0.00793 -0.04461 0.02436 D6 2.09692 -0.00010 -0.04638 -0.00436 -0.05073 2.04618 D7 -2.06729 -0.00011 -0.04234 -0.00611 -0.04844 -2.11573 D8 -3.06754 -0.00008 -0.03670 -0.00585 -0.04255 -3.11009 D9 -1.03960 -0.00008 -0.04640 -0.00228 -0.04867 -1.08827 D10 1.07938 -0.00009 -0.04236 -0.00402 -0.04638 1.03300 D11 1.02190 0.00003 -0.00566 0.00176 -0.00390 1.01800 D12 -0.98177 -0.00002 -0.00179 -0.00004 -0.00184 -0.98361 D13 -3.12426 0.00001 -0.00369 0.00085 -0.00284 -3.12710 D14 -1.13111 0.00004 -0.00871 0.00228 -0.00644 -1.13755 D15 -3.13478 -0.00001 -0.00485 0.00048 -0.00438 -3.13916 D16 1.00592 0.00001 -0.00675 0.00137 -0.00538 1.00053 D17 3.13435 0.00000 -0.00389 0.00074 -0.00314 3.13121 D18 1.13068 -0.00005 -0.00003 -0.00106 -0.00108 1.12960 D19 -1.01180 -0.00002 -0.00192 -0.00017 -0.00209 -1.01389 D20 -3.13903 0.00001 0.00397 0.00062 0.00459 -3.13444 D21 0.00218 0.00001 0.00402 0.00093 0.00495 0.00713 D22 -0.99966 0.00001 0.00632 -0.00012 0.00619 -0.99346 D23 2.14156 0.00001 0.00637 0.00018 0.00655 2.14811 D24 0.99384 0.00001 0.00133 0.00146 0.00279 0.99663 D25 -2.14813 0.00001 0.00138 0.00177 0.00315 -2.14498 D26 -0.00024 -0.00000 0.00002 -0.00009 -0.00007 -0.00032 D27 -3.14116 -0.00000 0.00041 -0.00049 -0.00009 -3.14124 D28 3.14094 0.00000 0.00007 0.00023 0.00031 3.14125 D29 0.00003 -0.00000 0.00046 -0.00017 0.00030 0.00033 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.077882 0.001800 NO RMS Displacement 0.023145 0.001200 NO Predicted change in Energy=-1.257185D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816221 -0.301843 -0.381062 2 1 0 2.696140 -1.044762 -1.155794 3 1 0 3.837367 0.037366 -0.286164 4 6 0 1.820876 0.150766 0.377411 5 1 0 1.988152 0.906273 1.147507 6 6 0 0.402030 -0.323801 0.264186 7 1 0 0.301369 -1.111574 -0.510757 8 1 0 0.101638 -0.809758 1.217150 9 6 0 -0.546088 0.840009 -0.053450 10 1 0 -0.224355 1.321265 -1.004159 11 1 0 -0.441024 1.628789 0.723457 12 6 0 -1.994319 0.469594 -0.167544 13 1 0 -2.636886 1.325025 -0.401710 14 6 0 -2.517796 -0.744209 -0.014439 15 1 0 -1.949671 -1.632359 0.216015 16 1 0 -3.574931 -0.946055 -0.110380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080073 0.000000 3 H 1.080189 1.797124 0.000000 4 C 1.330732 2.132156 2.125894 0.000000 5 H 2.117018 3.100480 2.495998 1.091705 0.000000 6 C 2.499029 2.792682 3.497838 1.500386 2.192971 7 H 2.645178 2.481021 3.724754 2.165929 3.109146 8 H 3.190802 3.523852 4.115002 2.140922 2.551186 9 C 3.565988 3.908908 4.462406 2.502642 2.805185 10 H 3.502547 3.761698 4.319896 2.731625 3.114013 11 H 3.944230 4.530039 4.675103 2.724058 2.569581 12 C 4.876680 5.026960 5.848885 3.867085 4.216649 13 H 5.690650 5.884360 6.602073 4.675207 4.895550 14 C 5.364870 5.345854 6.408806 4.447314 4.937386 15 H 4.984024 4.879620 6.044003 4.174040 4.776901 16 H 6.429239 6.358378 7.479317 5.527721 5.996774 6 7 8 9 10 6 C 0.000000 7 H 1.109620 0.000000 8 H 1.111095 1.765403 0.000000 9 C 1.534363 2.176232 2.180758 0.000000 10 H 2.169631 2.537427 3.095439 1.113089 0.000000 11 H 2.175839 3.095807 2.546513 1.112114 1.768098 12 C 2.560928 2.808571 2.819070 1.499200 2.134957 13 H 3.520944 3.818671 3.831125 2.174388 2.486616 14 C 2.963065 2.885997 2.895262 2.529605 3.241234 15 H 2.691680 2.422105 2.426275 2.855741 3.631725 16 H 4.042737 3.900436 3.911275 3.516697 4.143180 11 12 13 14 15 11 H 0.000000 12 C 2.133153 0.000000 13 H 2.485977 1.095211 0.000000 14 C 3.238609 1.330708 2.108528 0.000000 15 H 3.628856 2.137128 3.098381 1.079206 0.000000 16 H 4.140831 2.122655 2.474390 1.080501 1.794162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.06D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.818390 -0.313645 -0.361110 2 1 0 2.702487 -1.093381 -1.099442 3 1 0 3.838079 0.033666 -0.280998 4 6 0 1.820002 0.171038 0.373159 5 1 0 1.983061 0.963308 1.106331 6 6 0 0.403160 -0.313885 0.280613 7 1 0 0.306845 -1.138360 -0.455745 8 1 0 0.102916 -0.754656 1.255347 9 6 0 -0.548779 0.829657 -0.094079 10 1 0 -0.227182 1.265923 -1.066300 11 1 0 -0.448070 1.655249 0.644198 12 6 0 -1.995398 0.448609 -0.192543 13 1 0 -2.640773 1.289320 -0.468560 14 6 0 -2.514560 -0.758446 0.017872 15 1 0 -1.943496 -1.632302 0.291634 16 1 0 -3.570755 -0.968741 -0.069939 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2485266 1.5529370 1.4501022 Leave Link 202 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.051777923 ECS= 2.825111177 EG= 0.287270160 EHC= 0.000480182 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.164639442 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1635829793 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 0.007364 0.000046 -0.001028 Ang= 0.85 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.320773831806775E-01 DIIS: error= 2.75D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.320773831806775E-01 IErMin= 1 ErrMin= 2.75D-03 ErrMax= 2.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.75D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.79D-04 MaxDP=1.04D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.312321857021800E-01 Delta-E= -0.000845197478 Rises=F Damp=F DIIS: error= 1.45D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.312321857021800E-01 IErMin= 2 ErrMin= 1.45D-03 ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.87D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.45D-02 Coeff-Com: -0.852D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.840D+00 0.184D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.35D-04 MaxDP=1.02D-02 DE=-8.45D-04 OVMax= 9.00D-03 Cycle 3 Pass 1 IDiag 3: E= 0.309391162167287E-01 Delta-E= -0.000293069485 Rises=F Damp=F DIIS: error= 2.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.309391162167287E-01 IErMin= 3 ErrMin= 2.14D-04 ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 4.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03 Coeff-Com: 0.475D+00-0.111D+01 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.474D+00-0.111D+01 0.164D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=1.73D-03 DE=-2.93D-04 OVMax= 1.73D-03 Cycle 4 Pass 1 IDiag 3: E= 0.309311586673005E-01 Delta-E= -0.000007957549 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.309311586673005E-01 IErMin= 4 ErrMin= 2.75D-05 ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D+00 0.464D+00-0.763D+00 0.150D+01 Coeff: -0.196D+00 0.464D+00-0.763D+00 0.150D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=2.09D-04 DE=-7.96D-06 OVMax= 2.69D-04 Cycle 5 Pass 1 IDiag 3: E= 0.309309122021375E-01 Delta-E= -0.000000246465 Rises=F Damp=F DIIS: error= 6.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.309309122021375E-01 IErMin= 5 ErrMin= 6.84D-06 ErrMax= 6.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 3.63D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.846D-01-0.200D+00 0.333D+00-0.811D+00 0.159D+01 Coeff: 0.846D-01-0.200D+00 0.333D+00-0.811D+00 0.159D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.13D-06 MaxDP=5.00D-05 DE=-2.46D-07 OVMax= 9.49D-05 Cycle 6 Pass 1 IDiag 3: E= 0.309308925147036E-01 Delta-E= -0.000000019687 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.309308925147036E-01 IErMin= 6 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-01 0.793D-01-0.132D+00 0.334D+00-0.802D+00 0.155D+01 Coeff: -0.336D-01 0.793D-01-0.132D+00 0.334D+00-0.802D+00 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.19D-05 DE=-1.97D-08 OVMax= 2.37D-05 Cycle 7 Pass 1 IDiag 3: E= 0.309308913594748E-01 Delta-E= -0.000000001155 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.309308913594748E-01 IErMin= 7 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.262D-01 0.436D-01-0.111D+00 0.283D+00-0.742D+00 Coeff-Com: 0.154D+01 Coeff: 0.111D-01-0.262D-01 0.436D-01-0.111D+00 0.283D+00-0.742D+00 Coeff: 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.42D-07 MaxDP=2.83D-06 DE=-1.16D-09 OVMax= 4.63D-06 Cycle 8 Pass 1 IDiag 3: E= 0.309308912859763E-01 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.309308912859763E-01 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-02 0.644D-02-0.108D-01 0.280D-01-0.733D-01 0.216D+00 Coeff-Com: -0.613D+00 0.145D+01 Coeff: -0.272D-02 0.644D-02-0.108D-01 0.280D-01-0.733D-01 0.216D+00 Coeff: -0.613D+00 0.145D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.55D-08 MaxDP=8.33D-07 DE=-7.35D-11 OVMax= 9.20D-07 Cycle 9 Pass 1 IDiag 3: E= 0.309308912813151E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 5.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.309308912813151E-01 IErMin= 9 ErrMin= 5.86D-08 ErrMax= 5.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 6.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.265D-02 0.445D-02-0.117D-01 0.312D-01-0.100D+00 Coeff-Com: 0.338D+00-0.119D+01 0.193D+01 Coeff: 0.112D-02-0.265D-02 0.445D-02-0.117D-01 0.312D-01-0.100D+00 Coeff: 0.338D+00-0.119D+01 0.193D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=5.38D-07 DE=-4.66D-12 OVMax= 5.83D-07 Cycle 10 Pass 1 IDiag 3: E= 0.309308912800645E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.309308912800645E-01 IErMin=10 ErrMin= 1.55D-08 ErrMax= 1.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-14 BMatP= 1.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-03 0.468D-03-0.794D-03 0.215D-02-0.602D-02 0.226D-01 Coeff-Com: -0.933D-01 0.416D+00-0.983D+00 0.164D+01 Coeff: -0.198D-03 0.468D-03-0.794D-03 0.215D-02-0.602D-02 0.226D-01 Coeff: -0.933D-01 0.416D+00-0.983D+00 0.164D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=1.67D-07 DE=-1.25D-12 OVMax= 1.95D-07 Cycle 11 Pass 1 IDiag 3: E= 0.309308912800077E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.82D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.309308912800077E-01 IErMin=11 ErrMin= 2.82D-09 ErrMax= 2.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-16 BMatP= 1.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04-0.612D-04 0.107D-03-0.310D-03 0.973D-03-0.466D-02 Coeff-Com: 0.235D-01-0.122D+00 0.344D+00-0.784D+00 0.154D+01 Coeff: 0.259D-04-0.612D-04 0.107D-03-0.310D-03 0.973D-03-0.466D-02 Coeff: 0.235D-01-0.122D+00 0.344D+00-0.784D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=2.42D-08 DE=-5.68D-14 OVMax= 2.29D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.309308912800E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0006 KE=-5.057137475747D+01 PE=-2.026875921341D+02 EE= 1.161263148035D+02 Leave Link 502 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-3.45434955D-02 1.68257304D-01 3.69416188D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000938993 -0.000475755 -0.000617426 2 1 -0.000274136 -0.000035328 0.000058603 3 1 -0.000151093 0.000157481 0.000220999 4 6 -0.000194620 0.000474423 0.000361920 5 1 0.000014564 0.000164878 0.000024690 6 6 -0.000177749 -0.001185043 0.000153823 7 1 -0.000027794 0.000308065 -0.000196934 8 1 0.000054642 0.000188718 0.000044375 9 6 0.000074093 0.000937032 -0.000184097 10 1 -0.000086108 -0.000224768 0.000080273 11 1 -0.000056495 -0.000203832 0.000056186 12 6 -0.000171597 0.000435751 -0.000106722 13 1 0.000152199 -0.000058666 0.000011342 14 6 -0.000310672 -0.000970125 0.000150083 15 1 0.000206391 0.000170178 -0.000007857 16 1 0.000009384 0.000316992 -0.000049257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185043 RMS 0.000360672 Leave Link 716 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697094 RMS 0.000168621 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16862D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.82D-05 DEPred=-1.26D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 7.5343D-01 3.5018D-01 Trust test= 1.45D+00 RLast= 1.17D-01 DXMaxT set to 4.48D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00232 0.00593 0.01716 0.01753 Eigenvalues --- 0.03194 0.03194 0.03195 0.03230 0.03713 Eigenvalues --- 0.04109 0.05296 0.05850 0.09544 0.09924 Eigenvalues --- 0.12630 0.13127 0.15705 0.15996 0.16000 Eigenvalues --- 0.16014 0.16118 0.17763 0.21779 0.21990 Eigenvalues --- 0.22083 0.23394 0.27876 0.30557 0.32410 Eigenvalues --- 0.35122 0.35203 0.35453 0.36295 0.36311 Eigenvalues --- 0.36690 0.36808 0.36891 0.37058 0.45165 Eigenvalues --- 0.64736 0.83456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-3.08821770D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.82D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2262841164D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 5.64D-07 Info= 0 Equed=N FErr= 5.14D-11 BErr= 6.18D-17 Old DIIS coefficients: 3.21929 -1.94650 -0.83242 0.55964 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.75417 -0.75017 0.50434 Iteration 1 RMS(Cart)= 0.04686705 RMS(Int)= 0.00099066 Iteration 2 RMS(Cart)= 0.00142160 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000450 ITry= 1 IFail=0 DXMaxC= 1.53D-01 DCOld= 1.00D+10 DXMaxT= 4.48D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04104 0.00001 0.00039 -0.00026 0.00013 2.04117 R2 2.04126 -0.00007 -0.00001 -0.00006 -0.00008 2.04118 R3 2.51472 0.00070 0.00029 0.00000 0.00029 2.51501 R4 2.06302 0.00013 -0.00095 0.00069 -0.00026 2.06276 R5 2.83532 0.00041 -0.00239 0.00229 -0.00009 2.83523 R6 2.09688 -0.00008 -0.00142 0.00061 -0.00080 2.09607 R7 2.09966 -0.00006 -0.00098 0.00080 -0.00018 2.09948 R8 2.89953 0.00043 -0.00190 0.00060 -0.00130 2.89822 R9 2.10343 -0.00019 -0.00182 0.00050 -0.00132 2.10211 R10 2.10159 -0.00011 -0.00174 0.00057 -0.00117 2.10042 R11 2.83308 0.00014 0.00057 -0.00018 0.00039 2.83347 R12 2.06965 -0.00014 -0.00113 0.00019 -0.00094 2.06871 R13 2.51467 0.00049 0.00134 -0.00097 0.00036 2.51504 R14 2.03940 -0.00003 0.00056 -0.00033 0.00024 2.03964 R15 2.04185 -0.00006 -0.00019 -0.00007 -0.00026 2.04159 A1 1.96505 0.00040 -0.00392 0.00221 -0.00172 1.96333 A2 2.16473 -0.00018 0.00217 -0.00111 0.00107 2.16580 A3 2.15340 -0.00022 0.00175 -0.00110 0.00065 2.15405 A4 2.12096 0.00002 -0.00159 0.00008 -0.00151 2.11945 A5 2.16124 -0.00006 0.00135 -0.00074 0.00061 2.16185 A6 2.00096 0.00004 0.00022 0.00065 0.00087 2.00183 A7 1.94233 0.00009 -0.00239 0.00160 -0.00079 1.94154 A8 1.90633 0.00001 -0.00418 0.00097 -0.00320 1.90314 A9 1.93912 -0.00011 0.00428 -0.00042 0.00387 1.94299 A10 1.83792 0.00015 -0.00316 0.00198 -0.00119 1.83673 A11 1.91544 -0.00010 0.00320 -0.00267 0.00054 1.91598 A12 1.92009 -0.00003 0.00179 -0.00135 0.00045 1.92054 A13 1.90303 -0.00001 0.00240 -0.00134 0.00107 1.90409 A14 1.91238 -0.00001 0.00249 -0.00112 0.00138 1.91376 A15 2.01005 -0.00010 -0.00195 0.00098 -0.00096 2.00909 A16 1.83663 0.00010 -0.00307 0.00204 -0.00104 1.83559 A17 1.89763 0.00002 0.00013 -0.00011 0.00003 1.89766 A18 1.89617 0.00002 -0.00019 -0.00033 -0.00051 1.89566 A19 1.97148 -0.00006 0.00154 -0.00077 0.00077 1.97225 A20 2.21008 -0.00006 -0.00076 0.00039 -0.00037 2.20971 A21 2.10162 0.00012 -0.00078 0.00038 -0.00040 2.10123 A22 2.17505 -0.00015 0.00082 -0.00050 0.00032 2.17537 A23 2.14725 -0.00025 0.00259 -0.00167 0.00092 2.14818 A24 1.96088 0.00039 -0.00341 0.00217 -0.00125 1.95964 D1 -3.13754 -0.00002 0.00157 -0.00101 0.00056 -3.13698 D2 0.01166 -0.00001 0.00523 -0.00079 0.00443 0.01609 D3 0.00423 -0.00000 -0.00002 0.00024 0.00022 0.00446 D4 -3.12975 0.00001 0.00363 0.00046 0.00409 -3.12566 D5 0.02436 -0.00022 -0.08647 -0.01010 -0.09659 -0.07223 D6 2.04618 0.00003 -0.09423 -0.00619 -0.10040 1.94578 D7 -2.11573 -0.00007 -0.09197 -0.00751 -0.09948 -2.21521 D8 -3.11009 -0.00020 -0.08304 -0.00990 -0.09295 3.08015 D9 -1.08827 0.00004 -0.09079 -0.00598 -0.09676 -1.18503 D10 1.03300 -0.00006 -0.08854 -0.00730 -0.09584 0.93716 D11 1.01800 0.00007 -0.00481 0.00068 -0.00413 1.01387 D12 -0.98361 -0.00004 -0.00382 -0.00041 -0.00423 -0.98784 D13 -3.12710 0.00002 -0.00413 0.00019 -0.00394 -3.13104 D14 -1.13755 0.00010 -0.00697 0.00080 -0.00617 -1.14373 D15 -3.13916 -0.00000 -0.00598 -0.00029 -0.00628 3.13775 D16 1.00053 0.00005 -0.00630 0.00031 -0.00599 0.99455 D17 3.13121 -0.00001 -0.00602 0.00071 -0.00530 3.12591 D18 1.12960 -0.00012 -0.00503 -0.00037 -0.00540 1.12420 D19 -1.01389 -0.00006 -0.00534 0.00023 -0.00511 -1.01901 D20 -3.13444 0.00001 0.00887 0.00145 0.01032 -3.12412 D21 0.00713 0.00001 0.00942 0.00154 0.01096 0.01809 D22 -0.99346 -0.00006 0.01076 0.00031 0.01106 -0.98240 D23 2.14811 -0.00006 0.01131 0.00040 0.01170 2.15981 D24 0.99663 0.00008 0.00711 0.00248 0.00959 1.00622 D25 -2.14498 0.00008 0.00766 0.00257 0.01023 -2.13475 D26 -0.00032 -0.00000 -0.00030 -0.00006 -0.00036 -0.00068 D27 -3.14124 -0.00001 -0.00005 -0.00030 -0.00035 -3.14159 D28 3.14125 -0.00000 0.00029 0.00003 0.00032 3.14158 D29 0.00033 -0.00000 0.00053 -0.00020 0.00034 0.00066 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.152848 0.001800 NO RMS Displacement 0.046743 0.001200 NO Predicted change in Energy=-1.276441D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830417 -0.334786 -0.358201 2 1 0 2.724981 -1.125645 -1.086301 3 1 0 3.851053 0.005696 -0.262855 4 6 0 1.820572 0.169600 0.346832 5 1 0 1.975991 0.972801 1.069487 6 6 0 0.402874 -0.308975 0.236781 7 1 0 0.298838 -1.078540 -0.555216 8 1 0 0.118943 -0.821313 1.180820 9 6 0 -0.558364 0.853634 -0.039835 10 1 0 -0.250425 1.364988 -0.978506 11 1 0 -0.455232 1.621573 0.757071 12 6 0 -2.003870 0.471284 -0.151824 13 1 0 -2.656409 1.323634 -0.366509 14 6 0 -2.514450 -0.750332 -0.016710 15 1 0 -1.936360 -1.636970 0.194577 16 1 0 -3.569835 -0.961923 -0.109339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080141 0.000000 3 H 1.080147 1.796117 0.000000 4 C 1.330888 2.132952 2.126367 0.000000 5 H 2.116157 3.100304 2.495253 1.091567 0.000000 6 C 2.499526 2.794580 3.498370 1.500337 2.193409 7 H 2.645917 2.484037 3.725490 2.164998 3.108135 8 H 3.155532 3.467548 4.086171 2.138454 2.584544 9 C 3.605209 3.974040 4.495743 2.505345 2.769071 10 H 3.572897 3.881741 4.379721 2.733954 3.050412 11 H 3.983298 4.589007 4.711200 2.730533 2.535617 12 C 4.905371 5.077939 5.874456 3.868595 4.193139 13 H 5.731988 5.956209 6.640390 4.678035 4.862540 14 C 5.371862 5.360646 6.414967 4.446443 4.930829 15 H 4.972264 4.861090 6.033386 4.171500 4.783603 16 H 6.435717 6.372281 7.485282 5.526746 5.990741 6 7 8 9 10 6 C 0.000000 7 H 1.109195 0.000000 8 H 1.110998 1.764185 0.000000 9 C 1.533674 2.175709 2.180411 0.000000 10 H 2.169303 2.540018 3.095002 1.112391 0.000000 11 H 2.175790 3.095372 2.544982 1.111497 1.766354 12 C 2.559734 2.804843 2.820122 1.499406 2.134638 13 H 3.519742 3.813074 3.833746 2.174720 2.482944 14 C 2.961391 2.883106 2.893765 2.529726 3.244294 15 H 2.690236 2.422838 2.421207 2.856034 3.637342 16 H 4.040861 3.896028 3.910417 3.517106 4.145896 11 12 13 14 15 11 H 0.000000 12 C 2.132495 0.000000 13 H 2.489253 1.094713 0.000000 14 C 3.234973 1.330900 2.108044 0.000000 15 H 3.623292 2.137589 3.098139 1.079332 0.000000 16 H 4.138341 2.123237 2.474724 1.080365 1.793403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.06D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834977 -0.340251 -0.325898 2 1 0 2.738307 -1.180407 -0.997834 3 1 0 3.852446 0.014711 -0.251896 4 6 0 1.818872 0.203007 0.340182 5 1 0 1.965435 1.055526 1.005952 6 6 0 0.405554 -0.294120 0.260114 7 1 0 0.310295 -1.117437 -0.477035 8 1 0 0.123124 -0.742401 1.236635 9 6 0 -0.564544 0.838341 -0.098489 10 1 0 -0.258114 1.286217 -1.069531 11 1 0 -0.470190 1.660368 0.643666 12 6 0 -2.006467 0.436835 -0.187210 13 1 0 -2.665468 1.266707 -0.461850 14 6 0 -2.507218 -0.776840 0.030817 15 1 0 -1.922365 -1.641788 0.304262 16 1 0 -3.560519 -1.003333 -0.049467 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2862309 1.5506591 1.4390402 Leave Link 202 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.000271236 ECS= 2.826267015 EG= 0.287312296 EHC= 0.000480748 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.114331296 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1132748332 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999938 0.010923 0.000055 -0.001985 Ang= 1.27 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.356039938799029E-01 DIIS: error= 5.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.356039938799029E-01 IErMin= 1 ErrMin= 5.55D-03 ErrMax= 5.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-04 BMatP= 7.64D-04 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.78D-03 MaxDP=2.11D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.321407147249602E-01 Delta-E= -0.003463279155 Rises=F Damp=F DIIS: error= 2.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.321407147249602E-01 IErMin= 2 ErrMin= 2.93D-03 ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 7.64D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 Coeff-Com: -0.856D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.831D+00 0.183D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=2.04D-02 DE=-3.46D-03 OVMax= 1.81D-02 Cycle 3 Pass 1 IDiag 3: E= 0.309347051048405E-01 Delta-E= -0.001206009620 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.309347051048405E-01 IErMin= 3 ErrMin= 4.49D-04 ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-06 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: 0.473D+00-0.112D+01 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.471D+00-0.111D+01 0.164D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.09D-04 MaxDP=3.63D-03 DE=-1.21D-03 OVMax= 3.66D-03 Cycle 4 Pass 1 IDiag 3: E= 0.309001260522450E-01 Delta-E= -0.000034579053 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.309001260522450E-01 IErMin= 4 ErrMin= 5.65D-05 ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 4.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D+00 0.433D+00-0.725D+00 0.147D+01 Coeff: -0.181D+00 0.433D+00-0.725D+00 0.147D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=4.04D-04 DE=-3.46D-05 OVMax= 5.78D-04 Cycle 5 Pass 1 IDiag 3: E= 0.308990899571882E-01 Delta-E= -0.000001036095 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308990899571882E-01 IErMin= 5 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-08 BMatP= 1.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-01-0.155D+00 0.264D+00-0.692D+00 0.152D+01 Coeff: 0.650D-01-0.155D+00 0.264D+00-0.692D+00 0.152D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=8.68D-05 DE=-1.04D-06 OVMax= 1.93D-04 Cycle 6 Pass 1 IDiag 3: E= 0.308990129515223E-01 Delta-E= -0.000000077006 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308990129515223E-01 IErMin= 6 ErrMin= 3.94D-06 ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 1.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.500D-01-0.860D-01 0.243D+00-0.709D+00 0.152D+01 Coeff: -0.210D-01 0.500D-01-0.860D-01 0.243D+00-0.709D+00 0.152D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=2.74D-05 DE=-7.70D-08 OVMax= 5.56D-05 Cycle 7 Pass 1 IDiag 3: E= 0.308990077296585E-01 Delta-E= -0.000000005222 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308990077296585E-01 IErMin= 7 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 6.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D-02-0.118D-01 0.205D-01-0.610D-01 0.207D+00-0.653D+00 Coeff-Com: 0.149D+01 Coeff: 0.492D-02-0.118D-01 0.205D-01-0.610D-01 0.207D+00-0.653D+00 Coeff: 0.149D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.92D-07 MaxDP=7.41D-06 DE=-5.22D-09 OVMax= 1.10D-05 Cycle 8 Pass 1 IDiag 3: E= 0.308990074403823E-01 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308990074403823E-01 IErMin= 8 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 4.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-03 0.176D-02-0.316D-02 0.103D-01-0.384D-01 0.146D+00 Coeff-Com: -0.485D+00 0.137D+01 Coeff: -0.737D-03 0.176D-02-0.316D-02 0.103D-01-0.384D-01 0.146D+00 Coeff: -0.485D+00 0.137D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=9.89D-07 DE=-2.89D-10 OVMax= 1.15D-06 Cycle 9 Pass 1 IDiag 3: E= 0.308990074321400E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.308990074321400E-01 IErMin= 9 ErrMin= 3.92D-08 ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-14 BMatP= 1.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-03-0.464D-03 0.861D-03-0.299D-02 0.120D-01-0.508D-01 Coeff-Com: 0.189D+00-0.661D+00 0.151D+01 Coeff: 0.194D-03-0.464D-03 0.861D-03-0.299D-02 0.120D-01-0.508D-01 Coeff: 0.189D+00-0.661D+00 0.151D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.08D-08 MaxDP=2.51D-07 DE=-8.24D-12 OVMax= 2.20D-07 Cycle 10 Pass 1 IDiag 3: E= 0.308990074317137E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.68D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.308990074317137E-01 IErMin=10 ErrMin= 1.68D-08 ErrMax= 1.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 7.85D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-04 0.929D-04-0.191D-03 0.821D-03-0.396D-02 0.195D-01 Coeff-Com: -0.808D-01 0.314D+00-0.100D+01 0.175D+01 Coeff: -0.386D-04 0.929D-04-0.191D-03 0.821D-03-0.396D-02 0.195D-01 Coeff: -0.808D-01 0.314D+00-0.100D+01 0.175D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.62D-07 DE=-4.26D-13 OVMax= 1.41D-07 Cycle 11 Pass 1 IDiag 3: E= 0.308990074315147E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.32D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.308990074315147E-01 IErMin=11 ErrMin= 5.32D-09 ErrMax= 5.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-16 BMatP= 1.01D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-04-0.276D-04 0.618D-04-0.303D-03 0.159D-02-0.837D-02 Coeff-Com: 0.362D-01-0.146D+00 0.509D+00-0.114D+01 0.175D+01 Coeff: 0.114D-04-0.276D-04 0.618D-04-0.303D-03 0.159D-02-0.837D-02 Coeff: 0.362D-01-0.146D+00 0.509D+00-0.114D+01 0.175D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.95D-09 MaxDP=6.19D-08 DE=-1.99D-13 OVMax= 5.27D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308990074315E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0006 KE=-5.057344965593D+01 PE=-2.025806926163D+02 EE= 1.160717664465D+02 Leave Link 502 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-4.09612741D-02 1.69728807D-01 3.71019648D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778742 -0.000589428 -0.000659891 2 1 -0.000369437 -0.000000177 0.000124905 3 1 -0.000186667 0.000252438 0.000271168 4 6 -0.000023711 0.000473137 0.000227455 5 1 0.000018048 0.000219672 0.000147731 6 6 0.000344545 -0.001193953 0.000154660 7 1 -0.000085544 0.000161401 -0.000422361 8 1 -0.000045013 0.000139555 0.000288864 9 6 -0.000307166 0.000813384 -0.000222533 10 1 0.000032760 -0.000150524 -0.000257285 11 1 -0.000019135 -0.000033567 0.000358511 12 6 -0.000234414 0.000002487 -0.000036940 13 1 0.000064165 0.000150059 -0.000037376 14 6 -0.000126875 -0.000900624 0.000143103 15 1 0.000223384 0.000249178 -0.000017857 16 1 -0.000063682 0.000406962 -0.000062153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193953 RMS 0.000359057 Leave Link 716 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701356 RMS 0.000190254 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .19025D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.19D-05 DEPred=-1.28D-05 R= 2.50D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 7.5343D-01 7.1945D-01 Trust test= 2.50D+00 RLast= 2.40D-01 DXMaxT set to 7.19D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00231 0.00594 0.01715 0.01751 Eigenvalues --- 0.03194 0.03194 0.03199 0.03231 0.03715 Eigenvalues --- 0.04091 0.05292 0.05452 0.09596 0.10008 Eigenvalues --- 0.12700 0.13123 0.14881 0.15998 0.16003 Eigenvalues --- 0.16015 0.16090 0.16772 0.21758 0.21991 Eigenvalues --- 0.22369 0.23639 0.28109 0.31068 0.34889 Eigenvalues --- 0.35209 0.35430 0.35495 0.36308 0.36395 Eigenvalues --- 0.36697 0.36828 0.36896 0.37356 0.51871 Eigenvalues --- 0.65887 0.78803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.99148858D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -3.19D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2900946497D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.84D-07 Info= 0 Equed=N FErr= 3.93D-10 BErr= 7.43D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 5.83D-07 Info= 0 Equed=N FErr= 1.56D-10 BErr= 1.03D-16 DIIS inversion failure, remove point 4. InvSVX: RCond= 2.45D-06 Info= 0 Equed=N FErr= 3.30D-11 BErr= 8.40D-17 Old DIIS coefficients: 2.58133 -2.44326 0.86193 0.00000 0.00000 RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.24903 -2.00000 0.75097 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05219005 RMS(Int)= 0.00125706 Iteration 2 RMS(Cart)= 0.00180654 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 ITry= 1 IFail=0 DXMaxC= 1.76D-01 DCOld= 1.00D+10 DXMaxT= 7.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04117 -0.00005 0.00004 -0.00019 -0.00015 2.04103 R2 2.04118 -0.00007 -0.00026 0.00001 -0.00025 2.04093 R3 2.51501 0.00044 0.00068 -0.00011 0.00057 2.51558 R4 2.06276 0.00026 -0.00011 0.00028 0.00016 2.06292 R5 2.83523 0.00033 0.00027 -0.00039 -0.00011 2.83512 R6 2.09607 0.00020 -0.00105 0.00063 -0.00042 2.09566 R7 2.09948 0.00019 -0.00050 0.00070 0.00020 2.09969 R8 2.89822 0.00070 -0.00040 0.00170 0.00130 2.89952 R9 2.10211 0.00016 -0.00161 0.00086 -0.00075 2.10136 R10 2.10042 0.00023 -0.00133 0.00090 -0.00043 2.09999 R11 2.83347 0.00016 0.00044 0.00045 0.00090 2.83436 R12 2.06871 0.00009 -0.00112 0.00060 -0.00052 2.06819 R13 2.51504 0.00022 0.00062 -0.00001 0.00061 2.51564 R14 2.03964 -0.00009 0.00005 -0.00014 -0.00009 2.03955 R15 2.04159 -0.00001 -0.00036 0.00021 -0.00014 2.04145 A1 1.96333 0.00054 0.00073 0.00101 0.00174 1.96507 A2 2.16580 -0.00025 -0.00014 -0.00045 -0.00060 2.16520 A3 2.15405 -0.00029 -0.00059 -0.00055 -0.00114 2.15291 A4 2.11945 0.00015 -0.00109 0.00046 -0.00063 2.11882 A5 2.16185 -0.00028 0.00017 -0.00123 -0.00106 2.16079 A6 2.00183 0.00013 0.00089 0.00076 0.00164 2.00347 A7 1.94154 0.00013 -0.00048 -0.00066 -0.00114 1.94041 A8 1.90314 0.00004 -0.00269 -0.00056 -0.00324 1.89990 A9 1.94299 -0.00014 0.00219 0.00119 0.00338 1.94637 A10 1.83673 0.00019 0.00139 0.00055 0.00194 1.83867 A11 1.91598 -0.00015 -0.00038 -0.00059 -0.00097 1.91502 A12 1.92054 -0.00004 -0.00014 0.00003 -0.00011 1.92043 A13 1.90409 -0.00010 0.00053 -0.00052 0.00001 1.90410 A14 1.91376 -0.00010 0.00071 -0.00032 0.00039 1.91415 A15 2.00909 0.00009 -0.00139 0.00091 -0.00048 2.00860 A16 1.83559 0.00018 0.00083 0.00081 0.00164 1.83723 A17 1.89766 -0.00002 0.00000 -0.00029 -0.00028 1.89737 A18 1.89566 -0.00002 -0.00051 -0.00058 -0.00108 1.89458 A19 1.97225 -0.00015 0.00032 -0.00059 -0.00027 1.97198 A20 2.20971 0.00001 -0.00047 0.00041 -0.00006 2.20965 A21 2.10123 0.00014 0.00015 0.00018 0.00032 2.10155 A22 2.17537 -0.00016 -0.00053 -0.00011 -0.00063 2.17474 A23 2.14818 -0.00035 -0.00051 -0.00067 -0.00119 2.14699 A24 1.95964 0.00050 0.00104 0.00078 0.00182 1.96146 D1 -3.13698 -0.00003 0.00030 -0.00071 -0.00041 -3.13739 D2 0.01609 -0.00002 0.00348 0.00047 0.00395 0.02004 D3 0.00446 -0.00001 -0.00009 -0.00047 -0.00055 0.00390 D4 -3.12566 0.00000 0.00309 0.00072 0.00381 -3.12185 D5 -0.07223 -0.00023 -0.08714 -0.02451 -0.11165 -0.18388 D6 1.94578 0.00009 -0.08731 -0.02456 -0.11187 1.83391 D7 -2.21521 -0.00002 -0.08787 -0.02413 -0.11200 -2.32722 D8 3.08015 -0.00022 -0.08414 -0.02340 -0.10754 2.97261 D9 -1.18503 0.00011 -0.08431 -0.02345 -0.10776 -1.29279 D10 0.93716 -0.00001 -0.08488 -0.02302 -0.10789 0.82927 D11 1.01387 0.00006 -0.00223 -0.00142 -0.00365 1.01022 D12 -0.98784 -0.00004 -0.00390 -0.00192 -0.00583 -0.99367 D13 -3.13104 0.00001 -0.00279 -0.00156 -0.00436 -3.13540 D14 -1.14373 0.00010 -0.00287 -0.00098 -0.00385 -1.14758 D15 3.13775 0.00001 -0.00455 -0.00148 -0.00603 3.13172 D16 0.99455 0.00006 -0.00344 -0.00112 -0.00456 0.98999 D17 3.12591 -0.00001 -0.00426 -0.00132 -0.00558 3.12033 D18 1.12420 -0.00011 -0.00594 -0.00182 -0.00776 1.11644 D19 -1.01901 -0.00006 -0.00482 -0.00146 -0.00628 -1.02529 D20 -3.12412 0.00001 0.00944 0.00382 0.01326 -3.11086 D21 0.01809 0.00001 0.00997 0.00419 0.01416 0.03225 D22 -0.98240 -0.00008 0.00917 0.00354 0.01271 -0.96969 D23 2.15981 -0.00008 0.00970 0.00392 0.01361 2.17343 D24 1.00622 0.00010 0.00989 0.00404 0.01393 1.02015 D25 -2.13475 0.00011 0.01042 0.00442 0.01483 -2.11992 D26 -0.00068 -0.00001 -0.00039 -0.00024 -0.00063 -0.00131 D27 -3.14159 -0.00001 -0.00037 -0.00039 -0.00076 3.14083 D28 3.14158 -0.00000 0.00017 0.00016 0.00033 -3.14128 D29 0.00066 -0.00001 0.00020 0.00001 0.00020 0.00087 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.175536 0.001800 NO RMS Displacement 0.052046 0.001200 NO Predicted change in Energy=-1.422376D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.844861 -0.368770 -0.330867 2 1 0 2.751754 -1.210487 -1.001227 3 1 0 3.864283 -0.025073 -0.235572 4 6 0 1.821140 0.189855 0.311003 5 1 0 1.964521 1.043161 0.976597 6 6 0 0.405117 -0.294403 0.205124 7 1 0 0.296749 -1.040957 -0.607733 8 1 0 0.139888 -0.835475 1.138639 9 6 0 -0.571111 0.866795 -0.024796 10 1 0 -0.278562 1.410329 -0.949735 11 1 0 -0.469048 1.609371 0.795619 12 6 0 -2.013999 0.472245 -0.134550 13 1 0 -2.675874 1.322001 -0.328555 14 6 0 -2.511862 -0.756901 -0.018429 15 1 0 -1.923171 -1.641137 0.172427 16 1 0 -3.565962 -0.975829 -0.107676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080064 0.000000 3 H 1.080013 1.796985 0.000000 4 C 1.331189 2.132826 2.125882 0.000000 5 H 2.116132 3.100074 2.493908 1.091653 0.000000 6 C 2.499034 2.793063 3.497511 1.500279 2.194536 7 H 2.649786 2.492114 3.727978 2.163964 3.104048 8 H 3.113542 3.397280 4.051707 2.136092 2.623893 9 C 3.645431 4.038558 4.529080 2.508759 2.731908 10 H 3.647460 4.006763 4.442249 2.736378 2.979428 11 H 4.020449 4.642610 4.744736 2.737671 2.505116 12 C 4.935015 5.127877 5.900147 3.871247 4.170037 13 H 5.773840 6.027033 6.678091 4.681230 4.828502 14 C 5.379847 5.373760 6.421678 4.447446 4.926287 15 H 4.960479 4.839200 6.022686 4.170323 4.792316 16 H 6.443368 6.384907 7.491918 5.527656 5.986502 6 7 8 9 10 6 C 0.000000 7 H 1.108974 0.000000 8 H 1.111106 1.765402 0.000000 9 C 1.534360 2.175433 2.181013 0.000000 10 H 2.169614 2.541013 3.095164 1.111992 0.000000 11 H 2.176512 3.095171 2.542782 1.111268 1.766964 12 C 2.560322 2.802363 2.823184 1.499881 2.134542 13 H 3.519954 3.807623 3.838733 2.174744 2.478057 14 C 2.961865 2.883793 2.894263 2.530404 3.248360 15 H 2.689923 2.428356 2.416375 2.855991 3.643546 16 H 4.041244 3.895489 3.912330 3.517281 4.148471 11 12 13 14 15 11 H 0.000000 12 C 2.131934 0.000000 13 H 2.493277 1.094441 0.000000 14 C 3.230326 1.331222 2.108295 0.000000 15 H 3.615058 2.137491 3.098020 1.079285 0.000000 16 H 4.134015 2.122789 2.474079 1.080288 1.794395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.18D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851927 -0.363798 -0.287485 2 1 0 2.772525 -1.259834 -0.885275 3 1 0 3.866395 0.000195 -0.218244 4 6 0 1.818401 0.232930 0.302266 5 1 0 1.947942 1.140785 0.894486 6 6 0 0.409240 -0.277276 0.233058 7 1 0 0.313927 -1.090623 -0.514743 8 1 0 0.147233 -0.741792 1.207806 9 6 0 -0.581046 0.847518 -0.096237 10 1 0 -0.291790 1.315567 -1.062563 11 1 0 -0.492017 1.657450 0.659410 12 6 0 -2.018221 0.426015 -0.176899 13 1 0 -2.690282 1.247673 -0.443378 14 6 0 -2.500537 -0.795610 0.040256 15 1 0 -1.901191 -1.652862 0.306263 16 1 0 -3.551327 -1.035237 -0.033512 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3245709 1.5479685 1.4270956 Leave Link 202 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.937074519 ECS= 2.825773759 EG= 0.287243942 EHC= 0.000480687 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.050572908 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0495164450 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999968 0.007741 -0.000062 -0.002047 Ang= 0.92 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.367322770536020E-01 DIIS: error= 6.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.367322770536020E-01 IErMin= 1 ErrMin= 6.18D-03 ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-04 BMatP= 9.48D-04 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.99D-03 MaxDP=2.30D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.324240062028309E-01 Delta-E= -0.004308270851 Rises=F Damp=F DIIS: error= 3.26D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.324240062028309E-01 IErMin= 2 ErrMin= 3.26D-03 ErrMax= 3.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 9.48D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.26D-02 Coeff-Com: -0.859D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.831D+00 0.183D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.89D-03 MaxDP=2.20D-02 DE=-4.31D-03 OVMax= 2.01D-02 Cycle 3 Pass 1 IDiag 3: E= 0.309197562262113E-01 Delta-E= -0.001504249977 Rises=F Damp=F DIIS: error= 5.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.309197562262113E-01 IErMin= 3 ErrMin= 5.06D-04 ErrMax= 5.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 2.25D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.06D-03 Coeff-Com: 0.478D+00-0.113D+01 0.165D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.476D+00-0.112D+01 0.165D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.47D-04 MaxDP=3.91D-03 DE=-1.50D-03 OVMax= 4.12D-03 Cycle 4 Pass 1 IDiag 3: E= 0.308762666028031E-01 Delta-E= -0.000043489623 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308762666028031E-01 IErMin= 4 ErrMin= 6.50D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 5.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D+00 0.448D+00-0.743D+00 0.148D+01 Coeff: -0.188D+00 0.448D+00-0.743D+00 0.148D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.41D-05 MaxDP=4.49D-04 DE=-4.35D-05 OVMax= 6.56D-04 Cycle 5 Pass 1 IDiag 3: E= 0.308749760289970E-01 Delta-E= -0.000001290574 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308749760289970E-01 IErMin= 5 ErrMin= 1.63D-05 ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-01-0.169D+00 0.285D+00-0.729D+00 0.154D+01 Coeff: 0.709D-01-0.169D+00 0.285D+00-0.729D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=1.08D-04 DE=-1.29D-06 OVMax= 2.25D-04 Cycle 6 Pass 1 IDiag 3: E= 0.308748775723870E-01 Delta-E= -0.000000098457 Rises=F Damp=F DIIS: error= 4.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308748775723870E-01 IErMin= 6 ErrMin= 4.77D-06 ErrMax= 4.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-01 0.531D-01-0.900D-01 0.244D+00-0.696D+00 0.151D+01 Coeff: -0.223D-01 0.531D-01-0.900D-01 0.244D+00-0.696D+00 0.151D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=3.39D-05 DE=-9.85D-08 OVMax= 6.27D-05 Cycle 7 Pass 1 IDiag 3: E= 0.308748709652491E-01 Delta-E= -0.000000006607 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308748709652491E-01 IErMin= 7 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-11 BMatP= 8.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-02-0.103D-01 0.178D-01-0.526D-01 0.190D+00-0.646D+00 Coeff-Com: 0.150D+01 Coeff: 0.434D-02-0.103D-01 0.178D-01-0.526D-01 0.190D+00-0.646D+00 Coeff: 0.150D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.02D-06 MaxDP=8.85D-06 DE=-6.61D-09 OVMax= 1.14D-05 Cycle 8 Pass 1 IDiag 3: E= 0.308748705689084E-01 Delta-E= -0.000000000396 Rises=F Damp=F DIIS: error= 2.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308748705689084E-01 IErMin= 8 ErrMin= 2.24D-07 ErrMax= 2.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 5.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03 0.131D-02-0.233D-02 0.808D-02-0.354D-01 0.152D+00 Coeff-Com: -0.516D+00 0.139D+01 Coeff: -0.551D-03 0.131D-02-0.233D-02 0.808D-02-0.354D-01 0.152D+00 Coeff: -0.516D+00 0.139D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=1.51D-06 DE=-3.96D-10 OVMax= 1.55D-06 Cycle 9 Pass 1 IDiag 3: E= 0.308748705477626E-01 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.308748705477626E-01 IErMin= 9 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-13 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-03-0.480D-03 0.908D-03-0.372D-02 0.188D-01-0.912D-01 Coeff-Com: 0.353D+00-0.125D+01 0.198D+01 Coeff: 0.202D-03-0.480D-03 0.908D-03-0.372D-02 0.188D-01-0.912D-01 Coeff: 0.353D+00-0.125D+01 0.198D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.10D-06 DE=-2.11D-11 OVMax= 1.05D-06 Cycle 10 Pass 1 IDiag 3: E= 0.308748705427604E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.308748705427604E-01 IErMin=10 ErrMin= 3.56D-08 ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-14 BMatP= 5.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-04 0.526D-04-0.138D-03 0.940D-03-0.631D-02 0.350D-01 Coeff-Com: -0.148D+00 0.590D+00-0.126D+01 0.179D+01 Coeff: -0.223D-04 0.526D-04-0.138D-03 0.940D-03-0.631D-02 0.350D-01 Coeff: -0.148D+00 0.590D+00-0.126D+01 0.179D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=4.32D-07 DE=-5.00D-12 OVMax= 3.86D-07 Cycle 11 Pass 1 IDiag 3: E= 0.308748705423056E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.36D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.308748705423056E-01 IErMin=11 ErrMin= 6.36D-09 ErrMax= 6.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-15 BMatP= 6.10D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-05-0.193D-04 0.523D-04-0.360D-03 0.240D-02-0.132D-01 Coeff-Com: 0.562D-01-0.228D+00 0.518D+00-0.881D+00 0.155D+01 Coeff: 0.816D-05-0.193D-04 0.523D-04-0.360D-03 0.240D-02-0.132D-01 Coeff: 0.562D-01-0.228D+00 0.518D+00-0.881D+00 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=4.72D-08 DE=-4.55D-13 OVMax= 4.70D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308748705423E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0006 KE=-5.057487557706D+01 PE=-2.024496283948D+02 EE= 1.160058623974D+02 Leave Link 502 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-4.85752551D-02 1.72205708D-01 3.78169983D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000423757 -0.000446264 -0.000436076 2 1 -0.000264283 0.000024441 0.000103435 3 1 -0.000126489 0.000207260 0.000166994 4 6 0.000099689 0.000383035 0.000151910 5 1 0.000046878 0.000164963 0.000124477 6 6 0.000267616 -0.000514059 0.000066607 7 1 -0.000136149 0.000007336 -0.000393780 8 1 -0.000155926 0.000059851 0.000269649 9 6 -0.000403091 0.000167989 -0.000126060 10 1 0.000094246 -0.000057478 -0.000322929 11 1 0.000036760 0.000023885 0.000389581 12 6 -0.000039289 -0.000366344 0.000039114 13 1 -0.000017307 0.000209120 -0.000053858 14 6 0.000107215 -0.000361365 0.000081412 15 1 0.000141725 0.000210660 -0.000019335 16 1 -0.000075350 0.000286970 -0.000041141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514059 RMS 0.000230050 Leave Link 716 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386785 RMS 0.000146813 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14681D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.41D-05 DEPred=-1.42D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.2100D+00 8.1516D-01 Trust test= 1.70D+00 RLast= 2.72D-01 DXMaxT set to 8.15D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00231 0.00595 0.01716 0.01751 Eigenvalues --- 0.03194 0.03194 0.03196 0.03231 0.03720 Eigenvalues --- 0.04077 0.05074 0.05308 0.09601 0.09986 Eigenvalues --- 0.12661 0.13119 0.13973 0.15999 0.16003 Eigenvalues --- 0.16021 0.16064 0.16475 0.21786 0.21992 Eigenvalues --- 0.22384 0.23213 0.28538 0.31328 0.34906 Eigenvalues --- 0.35207 0.35411 0.35573 0.36327 0.36400 Eigenvalues --- 0.36701 0.36829 0.36902 0.37374 0.47392 Eigenvalues --- 0.65258 0.79232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-9.48303702D-06. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -2.41D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1298587186D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.34D-07 Info= 0 Equed=N FErr= 9.01D-10 BErr= 5.39D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.60D-07 Info= 0 Equed=N FErr= 3.06D-10 BErr= 6.71D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.01D-07 Info= 0 Equed=N FErr= 2.23D-10 BErr= 8.12D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.09D-06 Info= 0 Equed=N FErr= 3.77D-11 BErr= 9.00D-17 RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.86109 -1.40348 0.54239 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01940129 RMS(Int)= 0.00017826 Iteration 2 RMS(Cart)= 0.00025119 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000117 ITry= 1 IFail=0 DXMaxC= 6.73D-02 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04103 -0.00006 -0.00020 -0.00007 -0.00026 2.04076 R2 2.04093 -0.00004 -0.00018 -0.00001 -0.00019 2.04074 R3 2.51558 0.00020 0.00033 0.00027 0.00060 2.51619 R4 2.06292 0.00021 0.00028 0.00008 0.00036 2.06329 R5 2.83512 0.00028 -0.00004 0.00075 0.00071 2.83583 R6 2.09566 0.00030 0.00008 0.00035 0.00043 2.09609 R7 2.09969 0.00023 0.00027 0.00010 0.00037 2.10006 R8 2.89952 0.00019 0.00182 -0.00160 0.00023 2.89975 R9 2.10136 0.00027 0.00007 0.00020 0.00026 2.10162 R10 2.09999 0.00031 0.00026 0.00023 0.00049 2.10048 R11 2.83436 -0.00011 0.00056 -0.00110 -0.00054 2.83382 R12 2.06819 0.00018 0.00007 0.00025 0.00032 2.06851 R13 2.51564 -0.00019 0.00033 -0.00044 -0.00012 2.51553 R14 2.03955 -0.00010 -0.00021 -0.00016 -0.00037 2.03918 R15 2.04145 0.00002 0.00002 0.00005 0.00006 2.04151 A1 1.96507 0.00039 0.00243 0.00076 0.00318 1.96826 A2 2.16520 -0.00018 -0.00109 -0.00037 -0.00146 2.16374 A3 2.15291 -0.00021 -0.00134 -0.00039 -0.00172 2.15119 A4 2.11882 0.00014 0.00028 -0.00005 0.00023 2.11906 A5 2.16079 -0.00031 -0.00124 -0.00069 -0.00193 2.15886 A6 2.00347 0.00018 0.00094 0.00075 0.00169 2.00516 A7 1.94041 0.00012 -0.00055 0.00051 -0.00004 1.94037 A8 1.89990 0.00010 -0.00106 0.00134 0.00029 1.90018 A9 1.94637 -0.00010 0.00081 -0.00010 0.00072 1.94709 A10 1.83867 0.00013 0.00232 0.00043 0.00275 1.84142 A11 1.91502 -0.00014 -0.00113 -0.00105 -0.00218 1.91284 A12 1.92043 -0.00009 -0.00034 -0.00111 -0.00145 1.91898 A13 1.90410 -0.00010 -0.00057 -0.00041 -0.00098 1.90313 A14 1.91415 -0.00011 -0.00041 -0.00067 -0.00108 1.91307 A15 2.00860 0.00006 0.00011 -0.00071 -0.00060 2.00800 A16 1.83723 0.00015 0.00198 0.00115 0.00313 1.84036 A17 1.89737 0.00001 -0.00026 0.00042 0.00016 1.89753 A18 1.89458 0.00001 -0.00066 0.00040 -0.00026 1.89432 A19 1.97198 -0.00011 -0.00065 -0.00006 -0.00071 1.97127 A20 2.20965 -0.00002 0.00015 -0.00041 -0.00025 2.20940 A21 2.10155 0.00013 0.00049 0.00047 0.00096 2.10251 A22 2.17474 -0.00012 -0.00072 -0.00042 -0.00114 2.17360 A23 2.14699 -0.00025 -0.00152 -0.00041 -0.00193 2.14506 A24 1.96146 0.00036 0.00225 0.00083 0.00307 1.96453 D1 -3.13739 -0.00002 -0.00066 0.00015 -0.00052 -3.13790 D2 0.02004 -0.00002 0.00100 -0.00082 0.00017 0.02022 D3 0.00390 -0.00002 -0.00060 -0.00007 -0.00066 0.00324 D4 -3.12185 -0.00002 0.00106 -0.00103 0.00003 -3.12182 D5 -0.18388 -0.00016 -0.04375 -0.00023 -0.04398 -0.22785 D6 1.83391 0.00012 -0.04187 0.00138 -0.04049 1.79342 D7 -2.32722 0.00001 -0.04249 0.00083 -0.04165 -2.36887 D8 2.97261 -0.00016 -0.04219 -0.00113 -0.04332 2.92929 D9 -1.29279 0.00012 -0.04031 0.00048 -0.03983 -1.33262 D10 0.82927 0.00001 -0.04092 -0.00007 -0.04100 0.78827 D11 1.01022 0.00002 -0.00090 -0.00006 -0.00096 1.00926 D12 -0.99367 -0.00004 -0.00272 -0.00084 -0.00357 -0.99723 D13 -3.13540 -0.00000 -0.00161 -0.00033 -0.00194 -3.13734 D14 -1.14758 0.00004 0.00003 0.00010 0.00014 -1.14744 D15 3.13172 -0.00002 -0.00179 -0.00068 -0.00247 3.12925 D16 0.98999 0.00001 -0.00068 -0.00016 -0.00084 0.98915 D17 3.12033 0.00002 -0.00193 0.00082 -0.00111 3.11922 D18 1.11644 -0.00004 -0.00375 0.00003 -0.00372 1.11273 D19 -1.02529 -0.00000 -0.00264 0.00055 -0.00209 -1.02738 D20 -3.11086 0.00001 0.00582 0.00166 0.00748 -3.10338 D21 0.03225 0.00001 0.00625 0.00165 0.00790 0.04015 D22 -0.96969 -0.00008 0.00495 0.00096 0.00590 -0.96379 D23 2.17343 -0.00008 0.00537 0.00094 0.00632 2.17974 D24 1.02015 0.00011 0.00679 0.00273 0.00952 1.02968 D25 -2.11992 0.00011 0.00722 0.00272 0.00994 -2.10998 D26 -0.00131 -0.00001 -0.00035 -0.00013 -0.00048 -0.00178 D27 3.14083 -0.00001 -0.00047 -0.00002 -0.00049 3.14035 D28 -3.14128 -0.00000 0.00011 -0.00014 -0.00003 -3.14131 D29 0.00087 -0.00001 -0.00001 -0.00004 -0.00004 0.00082 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.067280 0.001800 NO RMS Displacement 0.019387 0.001200 NO Predicted change in Energy=-3.831296D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849071 -0.380863 -0.320459 2 1 0 2.757855 -1.240695 -0.967456 3 1 0 3.867747 -0.035066 -0.225908 4 6 0 1.821347 0.197428 0.297830 5 1 0 1.961187 1.068583 0.940994 6 6 0 0.405747 -0.289444 0.192983 7 1 0 0.294990 -1.025205 -0.629645 8 1 0 0.145606 -0.841079 1.121971 9 6 0 -0.575479 0.871122 -0.018939 10 1 0 -0.287709 1.426206 -0.938670 11 1 0 -0.473654 1.602223 0.812094 12 6 0 -2.016794 0.471974 -0.128825 13 1 0 -2.681532 1.320957 -0.317286 14 6 0 -2.509714 -0.759607 -0.018253 15 1 0 -1.916390 -1.641710 0.166941 16 1 0 -3.563555 -0.980098 -0.107103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079924 0.000000 3 H 1.079915 1.798692 0.000000 4 C 1.331509 2.132180 2.125114 0.000000 5 H 2.116718 3.099939 2.492925 1.091845 0.000000 6 C 2.498362 2.789966 3.496516 1.500654 2.196167 7 H 2.652188 2.495246 3.729339 2.164441 3.102751 8 H 3.098568 3.368864 4.039898 2.136777 2.641192 9 C 3.658678 4.058395 4.539413 2.509777 2.719400 10 H 3.672474 4.048290 4.462193 2.736228 2.952721 11 H 4.031849 4.657427 4.754569 2.739516 2.495964 12 C 4.943754 5.141382 5.907144 3.871530 4.162306 13 H 5.786516 6.047455 6.688812 4.681518 4.816825 14 C 5.380646 5.373985 6.421845 4.446787 4.924570 15 H 4.953474 4.826617 6.015968 4.167762 4.793792 16 H 6.444096 6.385009 7.492092 5.526998 5.984845 6 7 8 9 10 6 C 0.000000 7 H 1.109202 0.000000 8 H 1.111302 1.767591 0.000000 9 C 1.534480 2.174105 2.180199 0.000000 10 H 2.169095 2.538592 3.094282 1.112131 0.000000 11 H 2.176016 3.093995 2.539533 1.111527 1.769387 12 C 2.559692 2.799413 2.822157 1.499595 2.134513 13 H 3.519241 3.802858 3.839084 2.174126 2.475396 14 C 2.960673 2.882830 2.890929 2.529929 3.249962 15 H 2.687307 2.429986 2.409339 2.854280 3.645145 16 H 4.040100 3.894028 3.909964 3.516160 4.148851 11 12 13 14 15 11 H 0.000000 12 C 2.131684 0.000000 13 H 2.495864 1.094608 0.000000 14 C 3.226958 1.331160 2.108955 0.000000 15 H 3.608436 2.136637 3.097953 1.079090 0.000000 16 H 4.130471 2.121662 2.473256 1.080320 1.796102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.46D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856896 -0.371654 -0.273661 2 1 0 2.781081 -1.285896 -0.843440 3 1 0 3.870011 -0.003841 -0.206370 4 6 0 1.818115 0.243033 0.288488 5 1 0 1.942401 1.168941 0.853619 6 6 0 0.410215 -0.272094 0.221975 7 1 0 0.313853 -1.078360 -0.533656 8 1 0 0.153926 -0.744407 1.194718 9 6 0 -0.586785 0.850868 -0.093581 10 1 0 -0.302961 1.327835 -1.057314 11 1 0 -0.499322 1.653093 0.670801 12 6 0 -2.021647 0.422300 -0.172853 13 1 0 -2.697779 1.241647 -0.436826 14 6 0 -2.497135 -0.802128 0.043192 15 1 0 -1.891913 -1.655810 0.306571 16 1 0 -3.547254 -1.045152 -0.029470 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3354834 1.5480060 1.4238113 Leave Link 202 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.929371513 ECS= 2.825122319 EG= 0.287273427 EHC= 0.000480328 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.042247587 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0411911243 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001970 -0.000043 -0.000693 Ang= 0.24 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.316717043549772E-01 DIIS: error= 2.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.316717043549772E-01 IErMin= 1 ErrMin= 2.29D-03 ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.36D-04 MaxDP=8.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310790125119809E-01 Delta-E= -0.000592691843 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310790125119809E-01 IErMin= 2 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.854D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.844D+00 0.184D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.01D-04 MaxDP=7.87D-03 DE=-5.93D-04 OVMax= 7.30D-03 Cycle 3 Pass 1 IDiag 3: E= 0.308735114133185E-01 Delta-E= -0.000205501099 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308735114133185E-01 IErMin= 3 ErrMin= 1.83D-04 ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-07 BMatP= 3.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03 Coeff-Com: 0.479D+00-0.112D+01 0.164D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.478D+00-0.112D+01 0.164D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.35D-03 DE=-2.06D-04 OVMax= 1.44D-03 Cycle 4 Pass 1 IDiag 3: E= 0.308679300223105E-01 Delta-E= -0.000005581391 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308679300223105E-01 IErMin= 4 ErrMin= 2.71D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 7.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D+00 0.463D+00-0.767D+00 0.150D+01 Coeff: -0.197D+00 0.463D+00-0.767D+00 0.150D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.08D-05 MaxDP=1.69D-04 DE=-5.58D-06 OVMax= 2.48D-04 Cycle 5 Pass 1 IDiag 3: E= 0.308677379617563E-01 Delta-E= -0.000000192061 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308677379617563E-01 IErMin= 5 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 2.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-01-0.180D+00 0.303D+00-0.759D+00 0.156D+01 Coeff: 0.766D-01-0.180D+00 0.303D+00-0.759D+00 0.156D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.21D-06 MaxDP=4.87D-05 DE=-1.92D-07 OVMax= 8.62D-05 Cycle 6 Pass 1 IDiag 3: E= 0.308677232798971E-01 Delta-E= -0.000000014682 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308677232798971E-01 IErMin= 6 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-01 0.677D-01-0.114D+00 0.299D+00-0.770D+00 0.155D+01 Coeff: -0.288D-01 0.677D-01-0.114D+00 0.299D+00-0.770D+00 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=1.30D-05 DE=-1.47D-08 OVMax= 2.13D-05 Cycle 7 Pass 1 IDiag 3: E= 0.308677224383871E-01 Delta-E= -0.000000000842 Rises=F Damp=F DIIS: error= 3.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308677224383871E-01 IErMin= 7 ErrMin= 3.88D-07 ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-01-0.240D-01 0.404D-01-0.108D+00 0.300D+00-0.786D+00 Coeff-Com: 0.157D+01 Coeff: 0.102D-01-0.240D-01 0.404D-01-0.108D+00 0.300D+00-0.786D+00 Coeff: 0.157D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.56D-07 MaxDP=3.22D-06 DE=-8.42D-10 OVMax= 3.72D-06 Cycle 8 Pass 1 IDiag 3: E= 0.308677223912639E-01 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 6.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308677223912639E-01 IErMin= 8 ErrMin= 6.37D-08 ErrMax= 6.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 6.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-02 0.644D-02-0.108D-01 0.297D-01-0.841D-01 0.237D+00 Coeff-Com: -0.593D+00 0.142D+01 Coeff: -0.274D-02 0.644D-02-0.108D-01 0.297D-01-0.841D-01 0.237D+00 Coeff: -0.593D+00 0.142D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.26D-08 MaxDP=4.80D-07 DE=-4.71D-11 OVMax= 4.95D-07 Cycle 9 Pass 1 IDiag 3: E= 0.308677223893312E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.308677223893312E-01 IErMin= 9 ErrMin= 3.25D-08 ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-14 BMatP= 3.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-02-0.326D-02 0.549D-02-0.152D-01 0.435D-01-0.128D+00 Coeff-Com: 0.351D+00-0.118D+01 0.192D+01 Coeff: 0.138D-02-0.326D-02 0.549D-02-0.152D-01 0.435D-01-0.128D+00 Coeff: 0.351D+00-0.118D+01 0.192D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=3.26D-07 DE=-1.93D-12 OVMax= 3.27D-07 Cycle 10 Pass 1 IDiag 3: E= 0.308677223887059E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.308677223887059E-01 IErMin=10 ErrMin= 1.13D-08 ErrMax= 1.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-15 BMatP= 6.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-03 0.650D-03-0.111D-02 0.314D-02-0.946D-02 0.304D-01 Coeff-Com: -0.967D-01 0.421D+00-0.107D+01 0.172D+01 Coeff: -0.276D-03 0.650D-03-0.111D-02 0.314D-02-0.946D-02 0.304D-01 Coeff: -0.967D-01 0.421D+00-0.107D+01 0.172D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.24D-07 DE=-6.25D-13 OVMax= 1.26D-07 Cycle 11 Pass 1 IDiag 3: E= 0.308677223886491E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.72D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.308677223886491E-01 IErMin=11 ErrMin= 1.72D-09 ErrMax= 1.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-16 BMatP= 6.81D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-04-0.780D-04 0.136D-03-0.423D-03 0.143D-02-0.556D-02 Coeff-Com: 0.217D-01-0.119D+00 0.371D+00-0.800D+00 0.153D+01 Coeff: 0.331D-04-0.780D-04 0.136D-03-0.423D-03 0.143D-02-0.556D-02 Coeff: 0.217D-01-0.119D+00 0.371D+00-0.800D+00 0.153D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.52D-09 MaxDP=1.88D-08 DE=-5.68D-14 OVMax= 1.71D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308677223886E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0006 KE=-5.057566055201D+01 PE=-2.024319576778D+02 EE= 1.159972948279D+02 Leave Link 502 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.18742096D-02 1.74022972D-01 3.75792131D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033125 -0.000110643 -0.000109815 2 1 -0.000076116 0.000011873 0.000044576 3 1 -0.000040189 0.000062691 0.000049451 4 6 0.000020433 0.000068109 0.000017193 5 1 -0.000004037 0.000005608 0.000032179 6 6 0.000357989 -0.000185552 0.000061081 7 1 0.000003811 -0.000087974 -0.000150387 8 1 0.000002474 -0.000028514 0.000112716 9 6 -0.000139356 0.000158378 -0.000048879 10 1 0.000037050 0.000059929 -0.000138374 11 1 0.000011692 0.000081548 0.000157175 12 6 -0.000113666 -0.000083837 -0.000013055 13 1 -0.000051090 0.000086989 -0.000034356 14 6 -0.000028816 -0.000152818 0.000034022 15 1 0.000021396 0.000041397 -0.000004535 16 1 -0.000034699 0.000072817 -0.000008992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357989 RMS 0.000094213 Leave Link 716 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398077 RMS 0.000079783 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79783D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -7.15D-06 DEPred=-3.83D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.3709D+00 3.1389D-01 Trust test= 1.87D+00 RLast= 1.05D-01 DXMaxT set to 8.15D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00231 0.00584 0.01717 0.01750 Eigenvalues --- 0.03157 0.03194 0.03194 0.03230 0.03728 Eigenvalues --- 0.04027 0.04680 0.05325 0.09438 0.09717 Eigenvalues --- 0.12281 0.13111 0.13173 0.15979 0.16002 Eigenvalues --- 0.16020 0.16040 0.16308 0.21324 0.22002 Eigenvalues --- 0.22100 0.22721 0.29081 0.31283 0.34021 Eigenvalues --- 0.35087 0.35210 0.35460 0.36278 0.36432 Eigenvalues --- 0.36677 0.36789 0.36898 0.37013 0.41655 Eigenvalues --- 0.64598 0.79307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-2.02505468D-06. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -7.15D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2722548311D-02 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 2.64D-08 Info= 0 Equed=N FErr= 3.13D-09 BErr= 4.46D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.67D-07 Info= 0 Equed=N FErr= 4.91D-10 BErr= 6.08D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.12D-07 Info= 0 Equed=N FErr= 3.49D-10 BErr= 5.92D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 7.02D-07 Info= 0 Equed=N FErr= 5.06D-11 BErr= 9.78D-17 RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.97877 0.53504 -1.11694 0.60313 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00237534 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ITry= 1 IFail=0 DXMaxC= 7.71D-03 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04076 -0.00003 -0.00015 0.00001 -0.00013 2.04063 R2 2.04074 -0.00001 -0.00008 0.00002 -0.00005 2.04069 R3 2.51619 -0.00004 0.00010 -0.00003 0.00007 2.51626 R4 2.06329 0.00002 0.00023 -0.00015 0.00008 2.06337 R5 2.83583 -0.00005 -0.00002 -0.00004 -0.00006 2.83577 R6 2.09609 0.00017 0.00026 0.00024 0.00050 2.09659 R7 2.10006 0.00011 0.00021 0.00005 0.00025 2.10031 R8 2.89975 0.00040 0.00145 -0.00022 0.00123 2.90098 R9 2.10162 0.00015 0.00040 0.00009 0.00049 2.10212 R10 2.10048 0.00017 0.00047 0.00009 0.00057 2.10105 R11 2.83382 0.00021 0.00024 0.00012 0.00035 2.83418 R12 2.06851 0.00010 0.00030 0.00010 0.00039 2.06890 R13 2.51553 0.00005 0.00010 -0.00004 0.00006 2.51559 R14 2.03918 -0.00002 -0.00018 0.00003 -0.00015 2.03903 R15 2.04151 0.00002 0.00008 0.00002 0.00010 2.04161 A1 1.96826 0.00012 0.00186 -0.00044 0.00142 1.96968 A2 2.16374 -0.00005 -0.00092 0.00023 -0.00068 2.16305 A3 2.15119 -0.00006 -0.00094 0.00021 -0.00073 2.15046 A4 2.11906 0.00007 0.00058 -0.00010 0.00048 2.11954 A5 2.15886 -0.00012 -0.00087 -0.00003 -0.00090 2.15796 A6 2.00516 0.00005 0.00028 0.00013 0.00042 2.00558 A7 1.94037 -0.00000 -0.00011 -0.00004 -0.00015 1.94022 A8 1.90018 -0.00001 0.00026 0.00006 0.00032 1.90050 A9 1.94709 -0.00003 -0.00061 0.00018 -0.00043 1.94666 A10 1.84142 0.00002 0.00166 -0.00066 0.00100 1.84242 A11 1.91284 0.00000 -0.00078 0.00034 -0.00044 1.91240 A12 1.91898 0.00002 -0.00030 0.00008 -0.00022 1.91876 A13 1.90313 -0.00006 -0.00062 0.00008 -0.00054 1.90259 A14 1.91307 -0.00005 -0.00061 0.00001 -0.00060 1.91248 A15 2.00800 0.00016 0.00035 0.00023 0.00058 2.00858 A16 1.84036 0.00004 0.00140 -0.00052 0.00088 1.84124 A17 1.89753 -0.00005 -0.00017 0.00005 -0.00012 1.89741 A18 1.89432 -0.00005 -0.00024 0.00009 -0.00016 1.89416 A19 1.97127 -0.00006 -0.00059 0.00012 -0.00047 1.97080 A20 2.20940 0.00010 0.00020 0.00015 0.00035 2.20975 A21 2.10251 -0.00003 0.00039 -0.00027 0.00012 2.10263 A22 2.17360 -0.00000 -0.00050 0.00021 -0.00029 2.17331 A23 2.14506 -0.00008 -0.00113 0.00026 -0.00087 2.14419 A24 1.96453 0.00008 0.00162 -0.00046 0.00116 1.96569 D1 -3.13790 -0.00002 -0.00054 -0.00010 -0.00064 -3.13854 D2 0.02022 -0.00001 -0.00065 -0.00015 -0.00080 0.01942 D3 0.00324 -0.00001 -0.00040 0.00001 -0.00039 0.00285 D4 -3.12182 -0.00000 -0.00051 -0.00005 -0.00055 -3.12238 D5 -0.22785 -0.00001 0.00182 0.00074 0.00256 -0.22529 D6 1.79342 0.00000 0.00394 -0.00005 0.00388 1.79730 D7 -2.36887 0.00001 0.00333 0.00021 0.00355 -2.36532 D8 2.92929 -0.00001 0.00172 0.00068 0.00241 2.93170 D9 -1.33262 0.00001 0.00384 -0.00010 0.00373 -1.32889 D10 0.78827 0.00001 0.00324 0.00016 0.00340 0.79167 D11 1.00926 -0.00001 0.00063 -0.00077 -0.00014 1.00912 D12 -0.99723 0.00001 -0.00037 -0.00020 -0.00057 -0.99780 D13 -3.13734 -0.00000 0.00018 -0.00049 -0.00031 -3.13764 D14 -1.14744 0.00001 0.00174 -0.00108 0.00067 -1.14677 D15 3.12925 0.00002 0.00074 -0.00050 0.00024 3.12949 D16 0.98915 0.00002 0.00129 -0.00079 0.00050 0.98965 D17 3.11922 -0.00002 0.00036 -0.00052 -0.00017 3.11905 D18 1.11273 -0.00001 -0.00065 0.00005 -0.00060 1.11213 D19 -1.02738 -0.00002 -0.00010 -0.00024 -0.00034 -1.02772 D20 -3.10338 0.00001 0.00043 0.00157 0.00200 -3.10138 D21 0.04015 0.00001 0.00050 0.00165 0.00215 0.04230 D22 -0.96379 0.00001 -0.00027 0.00187 0.00161 -0.96218 D23 2.17974 0.00002 -0.00020 0.00196 0.00176 2.18150 D24 1.02968 0.00001 0.00117 0.00133 0.00250 1.03218 D25 -2.10998 0.00001 0.00124 0.00141 0.00265 -2.10733 D26 -0.00178 -0.00000 -0.00010 -0.00007 -0.00016 -0.00195 D27 3.14035 -0.00001 -0.00017 -0.00005 -0.00022 3.14012 D28 -3.14131 0.00000 -0.00002 0.00002 -0.00000 -3.14131 D29 0.00082 -0.00000 -0.00010 0.00003 -0.00006 0.00076 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.007706 0.001800 NO RMS Displacement 0.002376 0.001200 NO Predicted change in Energy=-7.035546D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848911 -0.379391 -0.321801 2 1 0 2.756403 -1.237857 -0.970308 3 1 0 3.867324 -0.032866 -0.227410 4 6 0 1.821819 0.197115 0.299281 5 1 0 1.961781 1.066669 0.944656 6 6 0 0.406582 -0.290616 0.193952 7 1 0 0.296595 -1.026249 -0.629251 8 1 0 0.145811 -0.841767 1.123208 9 6 0 -0.575114 0.870204 -0.019125 10 1 0 -0.286302 1.424758 -0.939166 11 1 0 -0.473770 1.601220 0.812442 12 6 0 -2.016669 0.471536 -0.130159 13 1 0 -2.680417 1.320947 -0.321364 14 6 0 -2.510858 -0.759387 -0.017568 15 1 0 -1.918358 -1.641380 0.170300 16 1 0 -3.565014 -0.978212 -0.107417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079853 0.000000 3 H 1.079886 1.799457 0.000000 4 C 1.331547 2.131771 2.124708 0.000000 5 H 2.117074 3.099896 2.492752 1.091890 0.000000 6 C 2.497769 2.788265 3.495814 1.500624 2.196457 7 H 2.650900 2.492339 3.728055 2.164510 3.103279 8 H 3.099773 3.369701 4.040811 2.137086 2.640409 9 C 3.657464 4.055573 4.538080 2.509924 2.720902 10 H 3.669557 4.043333 4.459134 2.735879 2.954808 11 H 4.031070 4.655381 4.753590 2.739448 2.497025 12 C 4.943143 5.139075 5.906374 3.872172 4.163829 13 H 5.784861 6.043808 6.686894 4.681701 4.818451 14 C 5.381828 5.374075 6.422856 4.448301 4.925938 15 H 4.955969 4.828789 6.018273 4.169607 4.794647 16 H 6.445384 6.385320 7.493179 5.528541 5.986139 6 7 8 9 10 6 C 0.000000 7 H 1.109467 0.000000 8 H 1.111435 1.768582 0.000000 9 C 1.535132 2.174549 2.180712 0.000000 10 H 2.169459 2.538356 3.094712 1.112392 0.000000 11 H 2.176371 3.094436 2.539417 1.111826 1.770427 12 C 2.560872 2.800650 2.823475 1.499782 2.134782 13 H 3.520263 3.803515 3.840792 2.174125 2.474720 14 C 2.962422 2.885682 2.892412 2.530351 3.250920 15 H 2.688953 2.433861 2.410022 2.854512 3.646329 16 H 4.041929 3.897004 3.911940 3.516240 4.149219 11 12 13 14 15 11 H 0.000000 12 C 2.131952 0.000000 13 H 2.496670 1.094815 0.000000 14 C 3.226625 1.331191 2.109225 0.000000 15 H 3.607442 2.136434 3.098039 1.079010 0.000000 16 H 4.129819 2.121240 2.472735 1.080371 1.796773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.79D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856558 -0.370850 -0.275378 2 1 0 2.779175 -1.283503 -0.847358 3 1 0 3.869508 -0.002669 -0.208073 4 6 0 1.818599 0.242261 0.290090 5 1 0 1.943288 1.166377 0.858143 6 6 0 0.410926 -0.273304 0.222839 7 1 0 0.315102 -1.078979 -0.533879 8 1 0 0.153854 -0.745656 1.195508 9 6 0 -0.586210 0.850295 -0.093193 10 1 0 -0.301191 1.327243 -1.056884 11 1 0 -0.499000 1.651969 0.672230 12 6 0 -2.021439 0.422572 -0.173929 13 1 0 -2.696334 1.242486 -0.440160 14 6 0 -2.498576 -0.801039 0.043294 15 1 0 -1.894443 -1.654735 0.308794 16 1 0 -3.549100 -1.042142 -0.030666 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3360650 1.5473903 1.4237282 Leave Link 202 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.920848667 ECS= 2.824106160 EG= 0.287210508 EHC= 0.000479909 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.032645244 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0315887814 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000307 -0.000001 0.000113 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.308790072989495E-01 DIIS: error= 2.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.308790072989495E-01 IErMin= 1 ErrMin= 2.36D-04 ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 2.03D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.08D-05 MaxDP=8.06D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308699707170490E-01 Delta-E= -0.000009036582 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308699707170490E-01 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-07 BMatP= 2.03D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: -0.822D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.821D+00 0.182D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.55D-05 MaxDP=7.77D-04 DE=-9.04D-06 OVMax= 8.03D-04 Cycle 3 Pass 1 IDiag 3: E= 0.308668471396913E-01 Delta-E= -0.000003123577 Rises=F Damp=F DIIS: error= 1.80D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308668471396913E-01 IErMin= 3 ErrMin= 1.80D-05 ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 4.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D+00-0.115D+01 0.167D+01 Coeff: 0.480D+00-0.115D+01 0.167D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.70D-05 MaxDP=1.39D-04 DE=-3.12D-06 OVMax= 1.66D-04 Cycle 4 Pass 1 IDiag 3: E= 0.308667456555725E-01 Delta-E= -0.000000101484 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308667456555725E-01 IErMin= 4 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 1.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D+00 0.497D+00-0.796D+00 0.151D+01 Coeff: -0.206D+00 0.497D+00-0.796D+00 0.151D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=1.39D-05 DE=-1.01D-07 OVMax= 2.41D-05 Cycle 5 Pass 1 IDiag 3: E= 0.308667430699643E-01 Delta-E= -0.000000002586 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308667430699643E-01 IErMin= 5 ErrMin= 7.42D-07 ErrMax= 7.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 3.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.894D-01-0.216D+00 0.351D+00-0.822D+00 0.160D+01 Coeff: 0.894D-01-0.216D+00 0.351D+00-0.822D+00 0.160D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.30D-07 MaxDP=5.31D-06 DE=-2.59D-09 OVMax= 8.56D-06 Cycle 6 Pass 1 IDiag 3: E= 0.308667428666070E-01 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308667428666070E-01 IErMin= 6 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-01 0.102D+00-0.166D+00 0.400D+00-0.931D+00 0.164D+01 Coeff: -0.423D-01 0.102D+00-0.166D+00 0.400D+00-0.931D+00 0.164D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.54D-06 DE=-2.03D-10 OVMax= 2.14D-06 Cycle 7 Pass 1 IDiag 3: E= 0.308667428545846E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.61D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308667428545846E-01 IErMin= 7 ErrMin= 3.61D-08 ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-14 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-01-0.393D-01 0.638D-01-0.154D+00 0.375D+00-0.797D+00 Coeff-Com: 0.154D+01 Coeff: 0.163D-01-0.393D-01 0.638D-01-0.154D+00 0.375D+00-0.797D+00 Coeff: 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=2.47D-07 DE=-1.20D-11 OVMax= 2.64D-07 Cycle 8 Pass 1 IDiag 3: E= 0.308667428541867E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.21D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308667428541867E-01 IErMin= 8 ErrMin= 8.21D-09 ErrMax= 8.21D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-15 BMatP= 6.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-02 0.186D-01-0.303D-01 0.734D-01-0.179D+00 0.388D+00 Coeff-Com: -0.833D+00 0.157D+01 Coeff: -0.772D-02 0.186D-01-0.303D-01 0.734D-01-0.179D+00 0.388D+00 Coeff: -0.833D+00 0.157D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.37D-09 MaxDP=6.95D-08 DE=-3.98D-13 OVMax= 5.57D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308667428542E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 1.0006 KE=-5.057489735438D+01 PE=-2.024152377653D+02 EE= 1.159894130811D+02 Leave Link 502 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.16473529D-02 1.74407643D-01 3.76167628D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000950 0.000004274 0.000008447 2 1 0.000009576 0.000000624 -0.000002539 3 1 0.000003607 -0.000005431 -0.000001032 4 6 -0.000023274 0.000022150 0.000003333 5 1 -0.000015877 -0.000032881 -0.000010935 6 6 -0.000011291 0.000034575 -0.000011655 7 1 -0.000016795 -0.000020262 0.000012379 8 1 0.000022906 0.000000158 -0.000014381 9 6 0.000007374 -0.000018774 0.000004164 10 1 -0.000005421 0.000011348 0.000024869 11 1 -0.000007926 -0.000004752 -0.000009372 12 6 0.000044099 0.000011591 -0.000005012 13 1 -0.000002446 -0.000006859 -0.000015373 14 6 -0.000003970 0.000014119 0.000016700 15 1 -0.000002996 -0.000002417 -0.000001634 16 1 0.000001485 -0.000007464 0.000002043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044099 RMS 0.000014510 Leave Link 716 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036909 RMS 0.000012659 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12659D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -9.80D-07 DEPred=-7.04D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.05D-02 DXMaxT set to 8.15D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00231 0.00503 0.01716 0.01753 Eigenvalues --- 0.03147 0.03194 0.03195 0.03230 0.03728 Eigenvalues --- 0.04082 0.04519 0.05348 0.08847 0.09726 Eigenvalues --- 0.12490 0.12863 0.13119 0.15974 0.16005 Eigenvalues --- 0.16012 0.16044 0.16211 0.21088 0.21878 Eigenvalues --- 0.22024 0.22816 0.29018 0.29667 0.35052 Eigenvalues --- 0.35205 0.35432 0.36239 0.36268 0.36645 Eigenvalues --- 0.36782 0.36854 0.36941 0.37578 0.43227 Eigenvalues --- 0.64791 0.79005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.75914601D-07. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -9.80D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7982620811D-03 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 1.76D-08 Info= 0 Equed=N FErr= 3.33D-09 BErr= 7.87D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.43D-08 Info= 0 Equed=N FErr= 7.58D-10 BErr= 9.44D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 5.34D-08 Info= 0 Equed=N FErr= 6.40D-10 BErr= 7.25D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.22D-07 Info= 0 Equed=N FErr= 2.69D-11 BErr= 6.62D-17 RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.45183 -0.57417 0.29692 -0.28487 0.11029 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00099828 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000026 ITry= 1 IFail=0 DXMaxC= 2.58D-03 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04063 0.00000 -0.00007 0.00006 -0.00001 2.04062 R2 2.04069 0.00000 -0.00004 0.00004 -0.00000 2.04069 R3 2.51626 0.00001 0.00003 -0.00000 0.00002 2.51628 R4 2.06337 -0.00003 0.00005 -0.00010 -0.00005 2.06332 R5 2.83577 -0.00003 -0.00012 0.00008 -0.00004 2.83573 R6 2.09659 0.00001 0.00019 -0.00014 0.00005 2.09664 R7 2.10031 -0.00002 0.00012 -0.00012 0.00000 2.10031 R8 2.90098 -0.00002 0.00090 -0.00094 -0.00004 2.90094 R9 2.10212 -0.00002 0.00020 -0.00021 -0.00001 2.10211 R10 2.10105 -0.00001 0.00025 -0.00024 0.00001 2.10106 R11 2.83418 -0.00004 0.00034 -0.00045 -0.00011 2.83407 R12 2.06890 -0.00000 0.00015 -0.00014 0.00002 2.06892 R13 2.51559 -0.00000 0.00011 -0.00013 -0.00002 2.51557 R14 2.03903 0.00000 -0.00007 0.00005 -0.00001 2.03902 R15 2.04161 -0.00000 0.00004 -0.00004 0.00000 2.04161 A1 1.96968 -0.00001 0.00074 -0.00070 0.00004 1.96972 A2 2.16305 0.00001 -0.00035 0.00036 0.00001 2.16306 A3 2.15046 0.00000 -0.00039 0.00034 -0.00005 2.15040 A4 2.11954 -0.00000 0.00025 -0.00023 0.00002 2.11956 A5 2.15796 0.00003 -0.00042 0.00046 0.00004 2.15800 A6 2.00558 -0.00003 0.00017 -0.00024 -0.00007 2.00551 A7 1.94022 0.00002 -0.00017 0.00038 0.00021 1.94043 A8 1.90050 -0.00001 -0.00010 -0.00008 -0.00018 1.90032 A9 1.94666 -0.00002 -0.00012 0.00010 -0.00002 1.94663 A10 1.84242 -0.00001 0.00059 -0.00062 -0.00004 1.84239 A11 1.91240 0.00000 -0.00016 0.00016 -0.00001 1.91239 A12 1.91876 0.00002 0.00001 0.00002 0.00003 1.91879 A13 1.90259 0.00001 -0.00024 0.00023 -0.00001 1.90258 A14 1.91248 0.00002 -0.00022 0.00029 0.00007 1.91255 A15 2.00858 -0.00002 0.00036 -0.00040 -0.00005 2.00853 A16 1.84124 -0.00001 0.00042 -0.00041 0.00001 1.84125 A17 1.89741 0.00001 -0.00013 0.00014 0.00002 1.89742 A18 1.89416 -0.00000 -0.00017 0.00013 -0.00004 1.89412 A19 1.97080 0.00001 -0.00026 0.00027 0.00001 1.97081 A20 2.20975 -0.00000 0.00022 -0.00024 -0.00001 2.20974 A21 2.10263 -0.00000 0.00003 -0.00003 0.00000 2.10263 A22 2.17331 -0.00000 -0.00014 0.00011 -0.00003 2.17328 A23 2.14419 0.00001 -0.00047 0.00044 -0.00003 2.14417 A24 1.96569 -0.00001 0.00060 -0.00055 0.00005 1.96574 D1 -3.13854 -0.00000 -0.00036 0.00018 -0.00018 -3.13872 D2 0.01942 0.00000 -0.00018 0.00041 0.00023 0.01965 D3 0.00285 -0.00000 -0.00022 0.00009 -0.00013 0.00272 D4 -3.12238 0.00001 -0.00004 0.00032 0.00028 -3.12210 D5 -0.22529 0.00000 -0.00230 0.00039 -0.00192 -0.22721 D6 1.79730 -0.00001 -0.00175 -0.00020 -0.00195 1.79536 D7 -2.36532 -0.00000 -0.00188 -0.00016 -0.00204 -2.36737 D8 2.93170 0.00001 -0.00214 0.00060 -0.00154 2.93016 D9 -1.32889 -0.00000 -0.00158 0.00002 -0.00157 -1.33046 D10 0.79167 0.00000 -0.00172 0.00005 -0.00166 0.79000 D11 1.00912 0.00001 -0.00013 -0.00031 -0.00043 1.00869 D12 -0.99780 0.00001 -0.00037 -0.00011 -0.00048 -0.99828 D13 -3.13764 0.00001 -0.00023 -0.00022 -0.00045 -3.13809 D14 -1.14677 -0.00001 0.00029 -0.00097 -0.00068 -1.14746 D15 3.12949 -0.00001 0.00005 -0.00078 -0.00073 3.12876 D16 0.98965 -0.00001 0.00019 -0.00089 -0.00070 0.98895 D17 3.11905 -0.00001 -0.00033 -0.00032 -0.00065 3.11840 D18 1.11213 -0.00001 -0.00057 -0.00013 -0.00070 1.11143 D19 -1.02772 -0.00001 -0.00043 -0.00024 -0.00067 -1.02838 D20 -3.10138 0.00001 0.00117 0.00061 0.00178 -3.09960 D21 0.04230 0.00001 0.00127 0.00060 0.00187 0.04417 D22 -0.96218 0.00001 0.00100 0.00075 0.00175 -0.96043 D23 2.18150 0.00001 0.00111 0.00073 0.00184 2.18334 D24 1.03218 0.00000 0.00134 0.00041 0.00175 1.03393 D25 -2.10733 0.00001 0.00144 0.00040 0.00184 -2.10549 D26 -0.00195 -0.00000 -0.00009 -0.00000 -0.00009 -0.00204 D27 3.14012 -0.00000 -0.00014 0.00006 -0.00008 3.14004 D28 -3.14131 -0.00000 0.00002 -0.00002 0.00000 -3.14131 D29 0.00076 0.00000 -0.00003 0.00004 0.00002 0.00078 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002583 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-8.372390D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849147 -0.379790 -0.321483 2 1 0 2.756935 -1.238843 -0.969247 3 1 0 3.867522 -0.033235 -0.226799 4 6 0 1.821756 0.197364 0.298524 5 1 0 1.961433 1.067381 0.943289 6 6 0 0.406582 -0.290482 0.193155 7 1 0 0.296291 -1.025591 -0.630512 8 1 0 0.146277 -0.842315 1.122138 9 6 0 -0.575298 0.870375 -0.018712 10 1 0 -0.286516 1.425990 -0.938116 11 1 0 -0.474244 1.600515 0.813669 12 6 0 -2.016698 0.471510 -0.130302 13 1 0 -2.680440 1.320738 -0.322388 14 6 0 -2.510815 -0.759379 -0.017148 15 1 0 -1.918297 -1.641166 0.171590 16 1 0 -3.564910 -0.978345 -0.107388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079848 0.000000 3 H 1.079885 1.799478 0.000000 4 C 1.331559 2.131781 2.124688 0.000000 5 H 2.117071 3.099885 2.492716 1.091862 0.000000 6 C 2.497790 2.788319 3.495804 1.500604 2.196374 7 H 2.651346 2.492987 3.728464 2.164664 3.103238 8 H 3.098948 3.368480 4.040038 2.136938 2.640780 9 C 3.658061 4.056611 4.538553 2.509871 2.720159 10 H 3.670622 4.045355 4.459971 2.735619 2.953230 11 H 4.031761 4.656313 4.754223 2.739675 2.496709 12 C 4.943451 5.139718 5.906617 3.872050 4.163315 13 H 5.785165 6.044413 6.687166 4.681588 4.818000 14 C 5.381998 5.374529 6.422961 4.448166 4.925495 15 H 4.956078 4.829199 6.018293 4.169448 4.794169 16 H 6.445481 6.385638 7.493232 5.528401 5.985765 6 7 8 9 10 6 C 0.000000 7 H 1.109495 0.000000 8 H 1.111435 1.768581 0.000000 9 C 1.535110 2.174547 2.180714 0.000000 10 H 2.169432 2.538609 3.094700 1.112388 0.000000 11 H 2.176409 3.094481 2.539215 1.111834 1.770438 12 C 2.560769 2.800257 2.823685 1.499726 2.134742 13 H 3.520159 3.802779 3.841326 2.174090 2.474080 14 C 2.962313 2.885642 2.892229 2.530282 3.251389 15 H 2.688842 2.434481 2.409184 2.854417 3.647136 16 H 4.041809 3.896763 3.911923 3.516163 4.149554 11 12 13 14 15 11 H 0.000000 12 C 2.131876 0.000000 13 H 2.497239 1.094824 0.000000 14 C 3.225985 1.331181 2.109226 0.000000 15 H 3.606390 2.136403 3.098024 1.079003 0.000000 16 H 4.129295 2.121217 2.472710 1.080372 1.796801 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.10D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856839 -0.370991 -0.274860 2 1 0 2.779851 -1.284096 -0.846161 3 1 0 3.869719 -0.002691 -0.207169 4 6 0 1.818502 0.242527 0.289498 5 1 0 1.942808 1.166989 0.857020 6 6 0 0.410935 -0.273246 0.222083 7 1 0 0.314898 -1.078360 -0.535245 8 1 0 0.154322 -0.746429 1.194470 9 6 0 -0.586455 0.850458 -0.092665 10 1 0 -0.301466 1.328653 -1.055743 11 1 0 -0.499622 1.651240 0.673743 12 6 0 -2.021488 0.422401 -0.174064 13 1 0 -2.696415 1.242041 -0.441095 14 6 0 -2.498481 -0.801187 0.043546 15 1 0 -1.894290 -1.654590 0.309824 16 1 0 -3.548919 -1.042527 -0.030875 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3375827 1.5473806 1.4236146 Leave Link 202 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.921121590 ECS= 2.824160826 EG= 0.287218475 EHC= 0.000479922 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.032980814 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0319243511 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000004 -0.000029 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.308687209868026E-01 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.308687209868026E-01 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 3.69D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.77D-05 MaxDP=3.00D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308671321288330E-01 Delta-E= -0.000001588858 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308671321288330E-01 IErMin= 2 ErrMin= 5.06D-05 ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-08 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.797D+00 0.180D+01 Coeff: -0.797D+00 0.180D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=2.84D-04 DE=-1.59D-06 OVMax= 2.33D-04 Cycle 3 Pass 1 IDiag 3: E= 0.308666302701681E-01 Delta-E= -0.000000501859 Rises=F Damp=F DIIS: error= 7.04D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308666302701681E-01 IErMin= 3 ErrMin= 7.04D-06 ErrMax= 7.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 8.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D+00-0.105D+01 0.161D+01 Coeff: 0.437D+00-0.105D+01 0.161D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.88D-06 MaxDP=4.98D-05 DE=-5.02D-07 OVMax= 5.96D-05 Cycle 4 Pass 1 IDiag 3: E= 0.308666167707088E-01 Delta-E= -0.000000013499 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308666167707088E-01 IErMin= 4 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 1.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D+00 0.576D+00-0.999D+00 0.166D+01 Coeff: -0.237D+00 0.576D+00-0.999D+00 0.166D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=8.53D-06 DE=-1.35D-08 OVMax= 1.40D-05 Cycle 5 Pass 1 IDiag 3: E= 0.308666161470796E-01 Delta-E= -0.000000000624 Rises=F Damp=F DIIS: error= 2.32D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308666161470796E-01 IErMin= 5 ErrMin= 2.32D-07 ErrMax= 2.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 8.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.990D-01-0.240D+00 0.423D+00-0.810D+00 0.153D+01 Coeff: 0.990D-01-0.240D+00 0.423D+00-0.810D+00 0.153D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=1.70D-06 DE=-6.24D-10 OVMax= 3.20D-06 Cycle 6 Pass 1 IDiag 3: E= 0.308666161233759E-01 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 6.74D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308666161233759E-01 IErMin= 6 ErrMin= 6.74D-08 ErrMax= 6.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 3.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-01 0.105D+00-0.184D+00 0.358D+00-0.811D+00 0.158D+01 Coeff: -0.431D-01 0.105D+00-0.184D+00 0.358D+00-0.811D+00 0.158D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=5.13D-07 DE=-2.37D-11 OVMax= 7.97D-07 Cycle 7 Pass 1 IDiag 3: E= 0.308666161217843E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308666161217843E-01 IErMin= 7 ErrMin= 1.55D-08 ErrMax= 1.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 1.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-01-0.401D-01 0.706D-01-0.137D+00 0.321D+00-0.800D+00 Coeff-Com: 0.157D+01 Coeff: 0.165D-01-0.401D-01 0.706D-01-0.137D+00 0.321D+00-0.800D+00 Coeff: 0.157D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=1.24D-07 DE=-1.59D-12 OVMax= 1.67D-07 Cycle 8 Pass 1 IDiag 3: E= 0.308666161216422E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.34D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308666161216422E-01 IErMin= 8 ErrMin= 2.34D-09 ErrMax= 2.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-16 BMatP= 1.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.578D-02 0.140D-01-0.247D-01 0.478D-01-0.112D+00 0.289D+00 Coeff-Com: -0.669D+00 0.146D+01 Coeff: -0.578D-02 0.140D-01-0.247D-01 0.478D-01-0.112D+00 0.289D+00 Coeff: -0.669D+00 0.146D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.49D-09 MaxDP=1.70D-08 DE=-1.42D-13 OVMax= 1.64D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308666161216E-01 A.U. after 9 cycles NFock= 8 Conv=0.25D-08 -V/T= 1.0006 KE=-5.057498218371D+01 PE=-2.024156927377D+02 EE= 1.159896171864D+02 Leave Link 502 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 2.3 elap: 0.2 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 2.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.17858200D-02 1.74391782D-01 3.78143172D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012927 0.000013502 0.000015878 2 1 0.000009424 0.000001974 -0.000004451 3 1 0.000004750 -0.000005629 -0.000006493 4 6 -0.000002505 -0.000013119 0.000000771 5 1 -0.000007016 -0.000014601 -0.000010201 6 6 -0.000010721 0.000028488 -0.000012506 7 1 0.000000940 -0.000005067 0.000020984 8 1 0.000012882 -0.000006159 -0.000011815 9 6 0.000022047 -0.000006076 -0.000001005 10 1 -0.000001266 0.000014261 0.000023465 11 1 -0.000003760 -0.000005502 -0.000009313 12 6 0.000009883 0.000022929 -0.000009525 13 1 -0.000003323 -0.000009451 -0.000014122 14 6 -0.000015301 0.000003855 0.000015817 15 1 -0.000005158 -0.000008063 -0.000000168 16 1 0.000002051 -0.000011340 0.000002686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028488 RMS 0.000011551 Leave Link 716 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022768 RMS 0.000008457 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84571D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.27D-07 DEPred=-8.37D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.53D-03 DXMaxT set to 8.15D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00102 0.00253 0.01714 0.01941 Eigenvalues --- 0.03132 0.03192 0.03195 0.03274 0.03734 Eigenvalues --- 0.04143 0.04866 0.05355 0.08969 0.09778 Eigenvalues --- 0.12383 0.13043 0.13477 0.15886 0.16001 Eigenvalues --- 0.16028 0.16052 0.16435 0.20584 0.22023 Eigenvalues --- 0.22330 0.22936 0.29602 0.31492 0.35057 Eigenvalues --- 0.35207 0.35801 0.36231 0.36634 0.36765 Eigenvalues --- 0.36780 0.36876 0.37177 0.38535 0.45532 Eigenvalues --- 0.67180 0.78844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.01601394D-07. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.27D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3575290926D-02 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 1.02D-08 Info= 0 Equed=N FErr= 2.48D-09 BErr= 4.30D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.19D-08 Info= 0 Equed=N FErr= 1.11D-09 BErr= 5.29D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.41D-08 Info= 0 Equed=N FErr= 4.89D-10 BErr= 5.83D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.33D-08 Info= 0 Equed=N FErr= 5.66D-11 BErr= 2.91D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.63D-07 Info= 0 Equed=N FErr= 1.95D-12 BErr= 3.77D-17 Old DIIS coefficients: 6.76641 -5.97104 0.46505 -0.40818 0.14776 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.91194 -2.00000 0.20013 -0.17566 0.06359 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00442486 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ITry= 1 IFail=0 DXMaxC= 1.85D-02 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04062 0.00000 -0.00003 -0.00002 -0.00005 2.04057 R2 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04068 R3 2.51628 -0.00001 0.00007 -0.00001 0.00006 2.51634 R4 2.06332 -0.00002 -0.00008 -0.00012 -0.00019 2.06313 R5 2.83573 -0.00001 0.00002 -0.00012 -0.00010 2.83563 R6 2.09664 -0.00001 0.00013 0.00001 0.00014 2.09678 R7 2.10031 -0.00001 0.00001 0.00002 0.00003 2.10033 R8 2.90094 -0.00000 -0.00025 0.00022 -0.00003 2.90091 R9 2.10211 -0.00001 0.00002 -0.00003 -0.00001 2.10210 R10 2.10106 -0.00001 0.00006 0.00001 0.00007 2.10113 R11 2.83407 0.00001 -0.00035 0.00019 -0.00016 2.83391 R12 2.06892 -0.00000 0.00007 0.00003 0.00009 2.06901 R13 2.51557 0.00002 -0.00009 0.00011 0.00002 2.51559 R14 2.03902 0.00000 -0.00005 0.00001 -0.00004 2.03898 R15 2.04161 0.00000 0.00001 0.00000 0.00001 2.04162 A1 1.96972 -0.00001 0.00021 -0.00001 0.00020 1.96992 A2 2.16306 0.00001 -0.00005 0.00005 -0.00000 2.16306 A3 2.15040 0.00001 -0.00016 -0.00004 -0.00020 2.15021 A4 2.11956 -0.00000 0.00006 0.00003 0.00008 2.11964 A5 2.15800 0.00002 0.00001 0.00016 0.00017 2.15817 A6 2.00551 -0.00001 -0.00008 -0.00019 -0.00026 2.00525 A7 1.94043 0.00000 0.00048 0.00014 0.00062 1.94105 A8 1.90032 -0.00001 -0.00013 -0.00042 -0.00055 1.89978 A9 1.94663 -0.00000 -0.00014 0.00005 -0.00009 1.94655 A10 1.84239 -0.00001 0.00003 -0.00023 -0.00020 1.84218 A11 1.91239 0.00001 -0.00015 0.00009 -0.00007 1.91233 A12 1.91879 0.00001 -0.00008 0.00035 0.00028 1.91907 A13 1.90258 0.00000 -0.00007 -0.00001 -0.00009 1.90250 A14 1.91255 0.00001 0.00004 0.00020 0.00024 1.91279 A15 2.00853 -0.00000 -0.00018 0.00010 -0.00008 2.00845 A16 1.84125 -0.00001 0.00019 -0.00025 -0.00006 1.84119 A17 1.89742 0.00000 0.00008 0.00013 0.00021 1.89764 A18 1.89412 -0.00000 -0.00003 -0.00019 -0.00022 1.89390 A19 1.97081 0.00001 0.00000 0.00007 0.00007 1.97088 A20 2.20974 0.00000 -0.00008 0.00010 0.00001 2.20975 A21 2.10263 -0.00001 0.00008 -0.00017 -0.00008 2.10255 A22 2.17328 0.00000 -0.00012 0.00002 -0.00010 2.17318 A23 2.14417 0.00001 -0.00011 0.00002 -0.00009 2.14407 A24 1.96574 -0.00001 0.00023 -0.00004 0.00019 1.96593 D1 -3.13872 0.00000 -0.00031 0.00024 -0.00007 -3.13879 D2 0.01965 0.00000 0.00028 0.00036 0.00063 0.02028 D3 0.00272 -0.00000 -0.00025 -0.00009 -0.00034 0.00239 D4 -3.12210 -0.00000 0.00034 0.00003 0.00037 -3.12173 D5 -0.22721 0.00001 -0.00172 -0.00286 -0.00457 -0.23178 D6 1.79536 -0.00001 -0.00149 -0.00331 -0.00479 1.79057 D7 -2.36737 0.00000 -0.00176 -0.00311 -0.00487 -2.37224 D8 2.93016 0.00001 -0.00116 -0.00275 -0.00391 2.92625 D9 -1.33046 -0.00001 -0.00093 -0.00320 -0.00413 -1.33459 D10 0.79000 0.00000 -0.00121 -0.00300 -0.00421 0.78579 D11 1.00869 -0.00000 -0.00069 -0.00202 -0.00271 1.00598 D12 -0.99828 0.00000 -0.00090 -0.00181 -0.00272 -1.00100 D13 -3.13809 0.00000 -0.00077 -0.00179 -0.00256 -3.14065 D14 -1.14746 -0.00001 -0.00110 -0.00230 -0.00340 -1.15086 D15 3.12876 -0.00000 -0.00131 -0.00209 -0.00341 3.12535 D16 0.98895 -0.00000 -0.00118 -0.00207 -0.00325 0.98570 D17 3.11840 -0.00000 -0.00101 -0.00227 -0.00327 3.11513 D18 1.11143 -0.00000 -0.00122 -0.00206 -0.00328 1.10815 D19 -1.02838 0.00000 -0.00108 -0.00204 -0.00312 -1.03150 D20 -3.09960 0.00001 0.00322 0.00710 0.01032 -3.08928 D21 0.04417 0.00001 0.00337 0.00754 0.01090 0.05507 D22 -0.96043 0.00001 0.00306 0.00725 0.01031 -0.95012 D23 2.18334 0.00002 0.00321 0.00769 0.01090 2.19424 D24 1.03393 0.00000 0.00331 0.00692 0.01023 1.04416 D25 -2.10549 0.00001 0.00346 0.00736 0.01082 -2.09467 D26 -0.00204 -0.00000 -0.00017 -0.00033 -0.00050 -0.00254 D27 3.14004 -0.00000 -0.00014 -0.00036 -0.00050 3.13954 D28 -3.14131 0.00000 -0.00002 0.00014 0.00013 -3.14118 D29 0.00078 0.00000 0.00002 0.00011 0.00013 0.00090 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.018483 0.001800 NO RMS Displacement 0.004425 0.001200 NO Predicted change in Energy=-3.490021D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849911 -0.380292 -0.321310 2 1 0 2.758531 -1.239910 -0.968399 3 1 0 3.868083 -0.033435 -0.225576 4 6 0 1.821678 0.197527 0.296746 5 1 0 1.960433 1.068003 0.940918 6 6 0 0.406699 -0.290563 0.190630 7 1 0 0.295640 -1.023452 -0.635011 8 1 0 0.147676 -0.845274 1.118273 9 6 0 -0.575678 0.870617 -0.017007 10 1 0 -0.285845 1.430879 -0.933247 11 1 0 -0.476575 1.596905 0.819021 12 6 0 -2.016532 0.471218 -0.132486 13 1 0 -2.679546 1.319448 -0.331652 14 6 0 -2.511239 -0.758989 -0.014464 15 1 0 -1.919481 -1.639715 0.181370 16 1 0 -3.565033 -0.978240 -0.107538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079823 0.000000 3 H 1.079884 1.799575 0.000000 4 C 1.331589 2.131786 2.124603 0.000000 5 H 2.117061 3.099824 2.492590 1.091759 0.000000 6 C 2.497883 2.788498 3.495786 1.500552 2.196069 7 H 2.652615 2.494762 3.729628 2.165122 3.103106 8 H 3.096882 3.365487 4.038123 2.136498 2.641622 9 C 3.659512 4.059116 4.539584 2.509742 2.718168 10 H 3.672570 4.050009 4.460957 2.734171 2.947870 11 H 4.034250 4.659217 4.756600 2.740985 2.496718 12 C 4.943986 5.140811 5.906948 3.871822 4.162283 13 H 5.784818 6.043877 6.686778 4.681304 4.817890 14 C 5.383260 5.376965 6.423920 4.448139 4.924073 15 H 4.958421 4.833799 6.020103 4.169537 4.791907 16 H 6.446297 6.387254 7.493851 5.528339 5.984742 6 7 8 9 10 6 C 0.000000 7 H 1.109569 0.000000 8 H 1.111449 1.768515 0.000000 9 C 1.535095 2.174539 2.180913 0.000000 10 H 2.169350 2.539845 3.094761 1.112382 0.000000 11 H 2.176599 3.094640 2.538400 1.111871 1.770420 12 C 2.560618 2.798698 2.825128 1.499639 2.134818 13 H 3.519918 3.799071 3.844671 2.174101 2.470656 14 C 2.962406 2.886795 2.891430 2.530221 3.254545 15 H 2.689128 2.439881 2.404592 2.854282 3.652354 16 H 4.041839 3.896802 3.912097 3.516065 4.151955 11 12 13 14 15 11 H 0.000000 12 C 2.131667 0.000000 13 H 2.500823 1.094874 0.000000 14 C 3.222544 1.331193 2.109227 0.000000 15 H 3.600595 2.136343 3.097989 1.078984 0.000000 16 H 4.126555 2.121180 2.472587 1.080378 1.796903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.95D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.857701 -0.370717 -0.274254 2 1 0 2.781799 -1.283551 -0.846086 3 1 0 3.870308 -0.001998 -0.204803 4 6 0 1.818313 0.242394 0.288682 5 1 0 1.941443 1.166495 0.856850 6 6 0 0.411027 -0.273764 0.219510 7 1 0 0.314479 -1.075832 -0.541088 8 1 0 0.155571 -0.751256 1.190109 9 6 0 -0.586947 0.850918 -0.089770 10 1 0 -0.300819 1.335365 -1.049371 11 1 0 -0.502310 1.647116 0.681698 12 6 0 -2.021337 0.421941 -0.175918 13 1 0 -2.695524 1.240271 -0.448967 14 6 0 -2.498854 -0.800914 0.044714 15 1 0 -1.895432 -1.652953 0.316958 16 1 0 -3.548927 -1.042803 -0.033084 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3434694 1.5470537 1.4232954 Leave Link 202 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.919580023 ECS= 2.824197129 EG= 0.287226261 EHC= 0.000479918 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.031483332 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0304268693 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 1.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000554 0.000032 -0.000037 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.309085777529106E-01 DIIS: error= 5.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.309085777529106E-01 IErMin= 1 ErrMin= 5.08D-04 ErrMax= 5.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 7.09D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.70D-04 MaxDP=1.39D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308770117995607E-01 Delta-E= -0.000031565953 Rises=F Damp=F DIIS: error= 2.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308770117995607E-01 IErMin= 2 ErrMin= 2.46D-04 ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 7.09D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03 Coeff-Com: -0.825D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.823D+00 0.182D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=1.35D-03 DE=-3.16D-05 OVMax= 1.29D-03 Cycle 3 Pass 1 IDiag 3: E= 0.308664437014841E-01 Delta-E= -0.000010568098 Rises=F Damp=F DIIS: error= 3.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308664437014841E-01 IErMin= 3 ErrMin= 3.86D-05 ErrMax= 3.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-08 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.468D+00-0.111D+01 0.164D+01 Coeff: 0.468D+00-0.111D+01 0.164D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=2.64D-04 DE=-1.06D-05 OVMax= 3.16D-04 Cycle 4 Pass 1 IDiag 3: E= 0.308661117780105E-01 Delta-E= -0.000000331923 Rises=F Damp=F DIIS: error= 6.30D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308661117780105E-01 IErMin= 4 ErrMin= 6.30D-06 ErrMax= 6.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 4.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D+00 0.597D+00-0.101D+01 0.166D+01 Coeff: -0.249D+00 0.597D+00-0.101D+01 0.166D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=5.21D-05 DE=-3.32D-07 OVMax= 8.81D-05 Cycle 5 Pass 1 IDiag 3: E= 0.308660946141117E-01 Delta-E= -0.000000017164 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308660946141117E-01 IErMin= 5 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-11 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-01-0.218D+00 0.375D+00-0.732D+00 0.148D+01 Coeff: 0.910D-01-0.218D+00 0.375D+00-0.732D+00 0.148D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.12D-05 DE=-1.72D-08 OVMax= 1.62D-05 Cycle 6 Pass 1 IDiag 3: E= 0.308660940078482E-01 Delta-E= -0.000000000606 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308660940078482E-01 IErMin= 6 ErrMin= 4.01D-07 ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-12 BMatP= 8.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.778D-01-0.134D+00 0.269D+00-0.691D+00 0.151D+01 Coeff: -0.325D-01 0.778D-01-0.134D+00 0.269D+00-0.691D+00 0.151D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=3.00D-06 DE=-6.06D-10 OVMax= 2.99D-06 Cycle 7 Pass 1 IDiag 3: E= 0.308660939735717E-01 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308660939735717E-01 IErMin= 7 ErrMin= 9.69D-08 ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 4.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.301D-01 0.516D-01-0.105D+00 0.284D+00-0.793D+00 Coeff-Com: 0.158D+01 Coeff: 0.126D-01-0.301D-01 0.516D-01-0.105D+00 0.284D+00-0.793D+00 Coeff: 0.158D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.19D-08 MaxDP=7.70D-07 DE=-3.43D-11 OVMax= 6.47D-07 Cycle 8 Pass 1 IDiag 3: E= 0.308660939715821E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308660939715821E-01 IErMin= 8 ErrMin= 1.09D-08 ErrMax= 1.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-15 BMatP= 2.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.369D-02 0.882D-02-0.151D-01 0.306D-01-0.834D-01 0.242D+00 Coeff-Com: -0.567D+00 0.139D+01 Coeff: -0.369D-02 0.882D-02-0.151D-01 0.306D-01-0.834D-01 0.242D+00 Coeff: -0.567D+00 0.139D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.49D-09 MaxDP=7.24D-08 DE=-1.99D-12 OVMax= 5.90D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308660939716E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 1.0006 KE=-5.057508067415D+01 PE=-2.024124363514D+02 EE= 1.159879562502D+02 Leave Link 502 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 1.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.21302966D-02 1.74336008D-01 3.84714848D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058682 0.000059434 0.000023857 2 1 0.000014111 -0.000005914 -0.000003762 3 1 0.000011216 -0.000017627 -0.000015086 4 6 0.000039394 -0.000095764 -0.000030898 5 1 0.000026115 0.000038873 0.000010206 6 6 -0.000031471 0.000003488 -0.000010896 7 1 0.000048776 0.000038580 0.000040876 8 1 -0.000024840 -0.000007183 -0.000012245 9 6 0.000042396 0.000007293 -0.000010437 10 1 0.000001741 0.000009710 0.000023874 11 1 0.000002729 -0.000016797 -0.000010320 12 6 -0.000068412 0.000026669 -0.000015141 13 1 0.000010530 -0.000023603 -0.000007991 14 6 -0.000012563 0.000025475 0.000010999 15 1 -0.000009271 -0.000020953 0.000002921 16 1 0.000008230 -0.000021683 0.000004043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095764 RMS 0.000029333 Leave Link 716 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072836 RMS 0.000021195 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21195D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.22D-07 DEPred=-3.49D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.96D-02 DXMaxT set to 8.15D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00041 0.00247 0.01713 0.01954 Eigenvalues --- 0.03133 0.03193 0.03195 0.03290 0.03735 Eigenvalues --- 0.04205 0.05005 0.05357 0.09063 0.09766 Eigenvalues --- 0.12371 0.13063 0.14388 0.15915 0.16002 Eigenvalues --- 0.16027 0.16105 0.17007 0.20674 0.22022 Eigenvalues --- 0.22897 0.23548 0.29710 0.33536 0.35059 Eigenvalues --- 0.35208 0.35934 0.36285 0.36657 0.36777 Eigenvalues --- 0.36841 0.36948 0.38485 0.42049 0.49379 Eigenvalues --- 0.68276 0.79087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.10130255D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.22D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6887459091D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.24D-09 Info= 0 Equed=N FErr= 7.89D-09 BErr= 7.72D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.73D-09 Info= 0 Equed=N FErr= 4.84D-09 BErr= 8.32D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.22D-08 Info= 0 Equed=N FErr= 2.08D-09 BErr= 7.05D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.68D-09 Info= 0 Equed=N FErr= 5.65D-10 BErr= 7.55D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 7.36D-09 Info= 0 Equed=N FErr= 2.45D-10 BErr= 7.94D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 8.93D-09 Info= 0 Equed=N FErr= 2.40D-10 BErr= 4.21D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.25D-08 Info= 0 Equed=N FErr= 2.43D-10 BErr= 4.69D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 2.88D-08 Info= 0 Equed=N FErr= 9.26D-11 BErr= 0.00D+00 DIIS inversion failure, remove point 3. InvSVX: RCond= 2.17D-04 Info= 0 Equed=N FErr= 1.09D-14 BErr= 3.99D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.78318 -1.78318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00959877 RMS(Int)= 0.00005868 Iteration 2 RMS(Cart)= 0.00009869 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 ITry= 1 IFail=0 DXMaxC= 4.54D-02 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04057 0.00001 -0.00009 -0.00000 -0.00009 2.04048 R2 2.04068 0.00000 -0.00001 0.00000 -0.00000 2.04068 R3 2.51634 -0.00004 0.00010 -0.00005 0.00005 2.51639 R4 2.06313 0.00004 -0.00035 0.00015 -0.00020 2.06293 R5 2.83563 0.00002 -0.00017 0.00009 -0.00008 2.83555 R6 2.09678 -0.00006 0.00025 -0.00003 0.00022 2.09701 R7 2.10033 -0.00000 0.00005 0.00001 0.00006 2.10039 R8 2.90091 0.00001 -0.00005 0.00016 0.00011 2.90102 R9 2.10210 -0.00001 -0.00002 0.00007 0.00005 2.10215 R10 2.10113 -0.00002 0.00013 0.00009 0.00022 2.10135 R11 2.83391 0.00007 -0.00029 0.00007 -0.00023 2.83368 R12 2.06901 -0.00002 0.00017 0.00002 0.00019 2.06920 R13 2.51559 0.00002 0.00004 -0.00004 -0.00000 2.51559 R14 2.03898 0.00001 -0.00007 -0.00001 -0.00007 2.03891 R15 2.04162 -0.00000 0.00002 0.00000 0.00002 2.04164 A1 1.96992 -0.00003 0.00036 0.00016 0.00051 1.97043 A2 2.16306 0.00000 -0.00001 -0.00015 -0.00016 2.16290 A3 2.15021 0.00002 -0.00035 -0.00000 -0.00036 2.14985 A4 2.11964 -0.00001 0.00015 0.00007 0.00022 2.11986 A5 2.15817 -0.00002 0.00030 -0.00025 0.00006 2.15823 A6 2.00525 0.00003 -0.00047 0.00018 -0.00029 2.00496 A7 1.94105 -0.00006 0.00111 -0.00040 0.00071 1.94176 A8 1.89978 0.00001 -0.00098 0.00061 -0.00037 1.89940 A9 1.94655 0.00005 -0.00015 -0.00016 -0.00031 1.94624 A10 1.84218 0.00001 -0.00036 0.00020 -0.00016 1.84202 A11 1.91233 0.00001 -0.00012 -0.00010 -0.00022 1.91211 A12 1.91907 -0.00003 0.00049 -0.00012 0.00037 1.91944 A13 1.90250 -0.00000 -0.00015 -0.00010 -0.00025 1.90224 A14 1.91279 -0.00000 0.00042 -0.00016 0.00026 1.91304 A15 2.00845 0.00000 -0.00014 0.00002 -0.00013 2.00833 A16 1.84119 -0.00000 -0.00011 0.00017 0.00006 1.84125 A17 1.89764 0.00001 0.00038 0.00014 0.00051 1.89815 A18 1.89390 -0.00000 -0.00039 -0.00004 -0.00043 1.89346 A19 1.97088 0.00001 0.00013 -0.00004 0.00009 1.97097 A20 2.20975 -0.00000 0.00002 -0.00006 -0.00003 2.20972 A21 2.10255 -0.00000 -0.00015 0.00009 -0.00006 2.10249 A22 2.17318 0.00001 -0.00017 -0.00004 -0.00021 2.17297 A23 2.14407 0.00002 -0.00016 -0.00008 -0.00024 2.14384 A24 1.96593 -0.00003 0.00034 0.00012 0.00045 1.96638 D1 -3.13879 0.00000 -0.00013 -0.00030 -0.00042 -3.13921 D2 0.02028 -0.00001 0.00113 -0.00084 0.00029 0.02057 D3 0.00239 0.00001 -0.00060 0.00033 -0.00027 0.00211 D4 -3.12173 -0.00001 0.00066 -0.00022 0.00044 -3.12129 D5 -0.23178 0.00002 -0.00815 0.00798 -0.00018 -0.23196 D6 1.79057 0.00000 -0.00855 0.00835 -0.00019 1.79037 D7 -2.37224 0.00001 -0.00869 0.00851 -0.00018 -2.37242 D8 2.92625 0.00001 -0.00698 0.00746 0.00049 2.92674 D9 -1.33459 -0.00001 -0.00737 0.00784 0.00047 -1.33412 D10 0.78579 -0.00000 -0.00751 0.00799 0.00049 0.78628 D11 1.00598 -0.00003 -0.00483 -0.00055 -0.00538 1.00060 D12 -1.00100 -0.00002 -0.00485 -0.00061 -0.00546 -1.00646 D13 -3.14065 -0.00002 -0.00456 -0.00044 -0.00500 3.13754 D14 -1.15086 0.00000 -0.00606 0.00015 -0.00591 -1.15677 D15 3.12535 0.00001 -0.00607 0.00009 -0.00599 3.11936 D16 0.98570 0.00001 -0.00579 0.00026 -0.00553 0.98017 D17 3.11513 0.00001 -0.00583 0.00003 -0.00580 3.10932 D18 1.10815 0.00001 -0.00585 -0.00003 -0.00588 1.10227 D19 -1.03150 0.00002 -0.00556 0.00014 -0.00542 -1.03692 D20 -3.08928 0.00001 0.01839 0.00318 0.02157 -3.06771 D21 0.05507 0.00001 0.01944 0.00335 0.02279 0.07787 D22 -0.95012 0.00001 0.01839 0.00316 0.02155 -0.92857 D23 2.19424 0.00001 0.01943 0.00333 0.02277 2.21701 D24 1.04416 0.00001 0.01825 0.00341 0.02166 1.06582 D25 -2.09467 0.00001 0.01929 0.00359 0.02288 -2.07179 D26 -0.00254 -0.00000 -0.00089 -0.00013 -0.00102 -0.00356 D27 3.13954 -0.00000 -0.00089 -0.00013 -0.00102 3.13853 D28 -3.14118 0.00000 0.00023 0.00005 0.00029 -3.14089 D29 0.00090 0.00000 0.00023 0.00006 0.00029 0.00119 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.045391 0.001800 NO RMS Displacement 0.009604 0.001200 NO Predicted change in Energy=-5.507602D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850331 -0.378504 -0.323648 2 1 0 2.759308 -1.235246 -0.974516 3 1 0 3.868257 -0.031567 -0.225633 4 6 0 1.821654 0.196272 0.296560 5 1 0 1.959686 1.063615 0.944923 6 6 0 0.406935 -0.291913 0.188062 7 1 0 0.295552 -1.021393 -0.640708 8 1 0 0.148349 -0.850730 1.113398 9 6 0 -0.575550 0.870114 -0.014684 10 1 0 -0.282044 1.437610 -0.925318 11 1 0 -0.480881 1.590104 0.827435 12 6 0 -2.015456 0.470370 -0.138915 13 1 0 -2.675879 1.316434 -0.355673 14 6 0 -2.512513 -0.757613 -0.008275 15 1 0 -1.923321 -1.635911 0.205194 16 1 0 -3.565706 -0.976916 -0.107934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079778 0.000000 3 H 1.079883 1.799843 0.000000 4 C 1.331617 2.131684 2.124425 0.000000 5 H 2.117128 3.099743 2.492443 1.091655 0.000000 6 C 2.497905 2.788391 3.495665 1.500508 2.195753 7 H 2.653437 2.495448 3.730452 2.165679 3.103357 8 H 3.096580 3.365167 4.037543 2.136208 2.640841 9 C 3.659394 4.058952 4.539267 2.509486 2.717666 10 H 3.670429 4.049247 4.457919 2.731199 2.943302 11 H 4.037002 4.661379 4.759598 2.743403 2.499472 12 C 4.942732 5.138651 5.905721 3.871457 4.162739 13 H 5.780383 6.036165 6.682794 4.680594 4.821195 14 C 5.385469 5.380878 6.425622 4.448350 4.921993 15 H 4.964726 4.845541 6.025107 4.170141 4.786688 16 H 6.447493 6.389328 7.494755 5.528439 5.983497 6 7 8 9 10 6 C 0.000000 7 H 1.109687 0.000000 8 H 1.111481 1.768525 0.000000 9 C 1.535151 2.174516 2.181261 0.000000 10 H 2.169230 2.541912 3.094851 1.112408 0.000000 11 H 2.176925 3.094868 2.536804 1.111986 1.770574 12 C 2.560462 2.796052 2.827657 1.499520 2.135111 13 H 3.519399 3.791579 3.851107 2.174133 2.463661 14 C 2.962870 2.890463 2.889118 2.530091 3.261129 15 H 2.690115 2.452871 2.394401 2.853944 3.663111 16 H 4.042119 3.898094 3.911749 3.515857 4.156981 11 12 13 14 15 11 H 0.000000 12 C 2.131327 0.000000 13 H 2.508516 1.094973 0.000000 14 C 3.215231 1.331192 2.109275 0.000000 15 H 3.588173 2.136193 3.097943 1.078946 0.000000 16 H 4.120759 2.121055 2.472372 1.080390 1.797151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.40D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858113 -0.368416 -0.276491 2 1 0 2.782669 -1.276502 -0.855807 3 1 0 3.870486 0.000141 -0.202910 4 6 0 1.818147 0.239860 0.290674 5 1 0 1.940458 1.158992 0.866822 6 6 0 0.411087 -0.276097 0.216532 7 1 0 0.314411 -1.072126 -0.550538 8 1 0 0.155615 -0.761492 1.183235 9 6 0 -0.586715 0.851145 -0.084144 10 1 0 -0.296527 1.346894 -1.036759 11 1 0 -0.506686 1.638559 0.696936 12 6 0 -2.020132 0.421680 -0.181269 13 1 0 -2.691352 1.237592 -0.468875 14 6 0 -2.500388 -0.798717 0.046897 15 1 0 -1.899917 -1.648059 0.333561 16 1 0 -3.549827 -1.040725 -0.038857 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3522130 1.5464120 1.4235184 Leave Link 202 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.919085936 ECS= 2.824132629 EG= 0.287229713 EHC= 0.000479869 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.030928147 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0298716846 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 2.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001647 0.000079 0.000096 Ang= -0.19 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.310796464049474E-01 DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.310796464049474E-01 IErMin= 1 ErrMin= 1.22D-03 ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.81D-04 MaxDP=3.60D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.309240191094489E-01 Delta-E= -0.000155627295 Rises=F Damp=F DIIS: error= 6.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.309240191094489E-01 IErMin= 2 ErrMin= 6.42D-04 ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-06 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03 Coeff-Com: -0.878D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.872D+00 0.187D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.76D-04 MaxDP=3.59D-03 DE=-1.56D-04 OVMax= 2.98D-03 Cycle 3 Pass 1 IDiag 3: E= 0.308671456851926E-01 Delta-E= -0.000056873424 Rises=F Damp=F DIIS: error= 8.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308671456851926E-01 IErMin= 3 ErrMin= 8.65D-05 ErrMax= 8.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 8.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D+00-0.117D+01 0.166D+01 Coeff: 0.508D+00-0.117D+01 0.166D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.09D-05 MaxDP=6.18D-04 DE=-5.69D-05 OVMax= 7.35D-04 Cycle 4 Pass 1 IDiag 3: E= 0.308653727762476E-01 Delta-E= -0.000001772909 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308653727762476E-01 IErMin= 4 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-09 BMatP= 2.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D+00 0.547D+00-0.878D+00 0.157D+01 Coeff: -0.236D+00 0.547D+00-0.878D+00 0.157D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=8.86D-05 DE=-1.77D-06 OVMax= 1.45D-04 Cycle 5 Pass 1 IDiag 3: E= 0.308653022041199E-01 Delta-E= -0.000000070572 Rises=F Damp=F DIIS: error= 3.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308653022041199E-01 IErMin= 5 ErrMin= 3.86D-06 ErrMax= 3.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 9.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.824D-01-0.191D+00 0.312D+00-0.713D+00 0.151D+01 Coeff: 0.824D-01-0.191D+00 0.312D+00-0.713D+00 0.151D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=2.89D-05 DE=-7.06D-08 OVMax= 3.40D-05 Cycle 6 Pass 1 IDiag 3: E= 0.308652983025297E-01 Delta-E= -0.000000003902 Rises=F Damp=F DIIS: error= 9.94D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308652983025297E-01 IErMin= 6 ErrMin= 9.94D-07 ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 5.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-01 0.760D-01-0.124D+00 0.297D+00-0.774D+00 0.156D+01 Coeff: -0.328D-01 0.760D-01-0.124D+00 0.297D+00-0.774D+00 0.156D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=7.54D-06 DE=-3.90D-09 OVMax= 6.95D-06 Cycle 7 Pass 1 IDiag 3: E= 0.308652981092052E-01 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308652981092052E-01 IErMin= 7 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-01-0.265D-01 0.431D-01-0.105D+00 0.287D+00-0.727D+00 Coeff-Com: 0.152D+01 Coeff: 0.114D-01-0.265D-01 0.431D-01-0.105D+00 0.287D+00-0.727D+00 Coeff: 0.152D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=1.51D-06 DE=-1.93D-10 OVMax= 1.26D-06 Cycle 8 Pass 1 IDiag 3: E= 0.308652981015314E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308652981015314E-01 IErMin= 8 ErrMin= 2.06D-08 ErrMax= 2.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-14 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-02 0.660D-02-0.107D-01 0.263D-01-0.728D-01 0.194D+00 Coeff-Com: -0.492D+00 0.135D+01 Coeff: -0.285D-02 0.660D-02-0.107D-01 0.263D-01-0.728D-01 0.194D+00 Coeff: -0.492D+00 0.135D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.63D-08 MaxDP=1.07D-07 DE=-7.67D-12 OVMax= 1.07D-07 Cycle 9 Pass 1 IDiag 3: E= 0.308652981015314E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.94D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= 0.308652981015314E-01 IErMin= 9 ErrMin= 4.94D-09 ErrMax= 4.94D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-15 BMatP= 2.62D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.938D-03-0.217D-02 0.354D-02-0.869D-02 0.242D-01-0.659D-01 Coeff-Com: 0.178D+00-0.643D+00 0.151D+01 Coeff: 0.938D-03-0.217D-02 0.354D-02-0.869D-02 0.242D-01-0.659D-01 Coeff: 0.178D+00-0.643D+00 0.151D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=3.85D-08 DE= 0.00D+00 OVMax= 3.52D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308652981015E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0006 KE=-5.057503367371D+01 PE=-2.024115054784D+02 EE= 1.159875327656D+02 Leave Link 502 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.21462121D-02 1.73858084D-01 3.97994741D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101070 0.000113323 0.000075556 2 1 0.000035816 -0.000013994 -0.000023170 3 1 0.000023977 -0.000038300 -0.000043726 4 6 0.000059416 -0.000194443 -0.000051644 5 1 0.000055786 0.000093770 0.000019437 6 6 -0.000094431 -0.000009785 -0.000023763 7 1 0.000095173 0.000091622 0.000081868 8 1 -0.000049636 0.000006008 -0.000033610 9 6 0.000111010 0.000029027 -0.000006557 10 1 -0.000003261 -0.000006709 0.000054592 11 1 0.000009469 -0.000040777 -0.000041375 12 6 -0.000161884 0.000072898 -0.000031470 13 1 0.000036124 -0.000058837 0.000005754 14 6 -0.000018733 0.000053117 0.000000736 15 1 -0.000017766 -0.000047676 0.000008277 16 1 0.000020010 -0.000049243 0.000009095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194443 RMS 0.000063598 Leave Link 716 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145153 RMS 0.000044292 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44292D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -7.96D-07 DEPred=-5.51D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.70D-02 DXMaxT set to 8.15D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00031 0.00245 0.01713 0.01972 Eigenvalues --- 0.03133 0.03193 0.03195 0.03302 0.03736 Eigenvalues --- 0.04259 0.04902 0.05360 0.09060 0.09760 Eigenvalues --- 0.12453 0.13067 0.14497 0.15916 0.16002 Eigenvalues --- 0.16027 0.16121 0.17158 0.20693 0.22030 Eigenvalues --- 0.22881 0.23955 0.29774 0.34138 0.35059 Eigenvalues --- 0.35209 0.35906 0.36323 0.36668 0.36774 Eigenvalues --- 0.36839 0.36955 0.38599 0.43156 0.57948 Eigenvalues --- 0.71006 0.79081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.01552259D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.96D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7885435480D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.48D-09 Info= 0 Equed=N FErr= 6.36D-09 BErr= 9.04D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.26D-09 Info= 0 Equed=N FErr= 4.20D-09 BErr= 5.07D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.67D-09 Info= 0 Equed=N FErr= 2.86D-09 BErr= 4.67D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.52D-09 Info= 0 Equed=N FErr= 2.30D-09 BErr= 5.59D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 7.39D-09 Info= 0 Equed=N FErr= 1.60D-09 BErr= 7.18D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 9.21D-09 Info= 0 Equed=N FErr= 1.26D-09 BErr= 9.40D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.16D-08 Info= 0 Equed=N FErr= 1.00D-09 BErr= 4.95D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 7.41D-06 Info= 0 Equed=N FErr= 7.10D-13 BErr= 3.08D-17 Old DIIS coefficients: 2.69321 -2.59904 0.90583 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.24494 -2.00000 0.75506 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01272964 RMS(Int)= 0.00010086 Iteration 2 RMS(Cart)= 0.00016374 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 6.00D-02 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04048 0.00002 -0.00007 0.00005 -0.00002 2.04046 R2 2.04068 0.00001 -0.00000 0.00001 0.00001 2.04070 R3 2.51639 -0.00006 0.00002 -0.00003 -0.00000 2.51639 R4 2.06293 0.00009 -0.00010 0.00004 -0.00006 2.06287 R5 2.83555 0.00006 -0.00003 0.00000 -0.00003 2.83552 R6 2.09701 -0.00013 0.00017 -0.00009 0.00008 2.09708 R7 2.10039 -0.00002 0.00006 -0.00007 -0.00002 2.10038 R8 2.90102 -0.00002 0.00016 -0.00010 0.00005 2.90107 R9 2.10215 -0.00005 0.00007 -0.00013 -0.00006 2.10209 R10 2.10135 -0.00006 0.00021 -0.00007 0.00014 2.10149 R11 2.83368 0.00015 -0.00016 0.00017 0.00002 2.83370 R12 2.06920 -0.00007 0.00016 -0.00011 0.00005 2.06925 R13 2.51559 0.00005 -0.00002 0.00004 0.00002 2.51561 R14 2.03891 0.00003 -0.00006 0.00006 -0.00001 2.03891 R15 2.04164 -0.00001 0.00002 -0.00002 -0.00000 2.04164 A1 1.97043 -0.00007 0.00049 -0.00036 0.00013 1.97056 A2 2.16290 0.00001 -0.00019 0.00015 -0.00004 2.16286 A3 2.14985 0.00006 -0.00029 0.00021 -0.00008 2.14977 A4 2.11986 -0.00003 0.00021 -0.00009 0.00012 2.11999 A5 2.15823 -0.00003 -0.00006 0.00015 0.00010 2.15832 A6 2.00496 0.00007 -0.00016 -0.00005 -0.00021 2.00475 A7 1.94176 -0.00011 0.00041 -0.00002 0.00039 1.94214 A8 1.89940 0.00003 -0.00005 -0.00008 -0.00013 1.89927 A9 1.94624 0.00011 -0.00032 0.00009 -0.00023 1.94600 A10 1.84202 0.00002 -0.00005 -0.00018 -0.00023 1.84180 A11 1.91211 0.00002 -0.00022 0.00012 -0.00010 1.91201 A12 1.91944 -0.00007 0.00026 0.00006 0.00031 1.91975 A13 1.90224 0.00000 -0.00025 0.00002 -0.00023 1.90201 A14 1.91304 -0.00001 0.00014 0.00015 0.00029 1.91334 A15 2.00833 -0.00001 -0.00010 -0.00013 -0.00023 2.00809 A16 1.84125 -0.00001 0.00013 -0.00022 -0.00009 1.84116 A17 1.89815 0.00001 0.00048 0.00026 0.00074 1.89888 A18 1.89346 0.00001 -0.00037 -0.00008 -0.00045 1.89301 A19 1.97097 0.00002 0.00006 0.00017 0.00023 1.97120 A20 2.20972 -0.00003 -0.00005 -0.00016 -0.00022 2.20950 A21 2.10249 0.00001 -0.00001 -0.00001 -0.00002 2.10247 A22 2.17297 0.00002 -0.00019 0.00006 -0.00013 2.17283 A23 2.14384 0.00004 -0.00023 0.00023 0.00001 2.14384 A24 1.96638 -0.00006 0.00042 -0.00029 0.00013 1.96651 D1 -3.13921 0.00002 -0.00047 0.00066 0.00019 -3.13903 D2 0.02057 -0.00001 -0.00012 0.00012 0.00000 0.02057 D3 0.00211 0.00001 -0.00009 0.00003 -0.00006 0.00205 D4 -3.12129 -0.00002 0.00027 -0.00051 -0.00024 -3.12153 D5 -0.23196 0.00003 0.00323 0.00115 0.00438 -0.22758 D6 1.79037 0.00001 0.00338 0.00087 0.00425 1.79462 D7 -2.37242 0.00001 0.00346 0.00094 0.00440 -2.36802 D8 2.92674 0.00000 0.00356 0.00064 0.00420 2.93094 D9 -1.33412 -0.00002 0.00370 0.00037 0.00407 -1.33005 D10 0.78628 -0.00001 0.00378 0.00044 0.00422 0.79050 D11 1.00060 -0.00005 -0.00465 -0.00178 -0.00643 0.99417 D12 -1.00646 -0.00003 -0.00474 -0.00161 -0.00635 -1.01280 D13 3.13754 -0.00003 -0.00429 -0.00152 -0.00581 3.13173 D14 -1.15677 0.00001 -0.00479 -0.00189 -0.00669 -1.16346 D15 3.11936 0.00002 -0.00488 -0.00172 -0.00661 3.11276 D16 0.98017 0.00002 -0.00443 -0.00164 -0.00607 0.97410 D17 3.10932 0.00002 -0.00475 -0.00178 -0.00654 3.10278 D18 1.10227 0.00003 -0.00484 -0.00161 -0.00645 1.09581 D19 -1.03692 0.00003 -0.00439 -0.00152 -0.00592 -1.04284 D20 -3.06771 0.00000 0.01907 0.00772 0.02679 -3.04092 D21 0.07787 0.00000 0.02014 0.00815 0.02830 0.10616 D22 -0.92857 0.00001 0.01904 0.00785 0.02689 -0.90168 D23 2.21701 0.00001 0.02011 0.00828 0.02840 2.24540 D24 1.06582 0.00001 0.01924 0.00768 0.02692 1.09274 D25 -2.07179 0.00001 0.02031 0.00812 0.02843 -2.04335 D26 -0.00356 0.00000 -0.00089 -0.00032 -0.00121 -0.00477 D27 3.13853 0.00000 -0.00089 -0.00033 -0.00122 3.13731 D28 -3.14089 0.00000 0.00026 0.00014 0.00040 -3.14049 D29 0.00119 0.00000 0.00026 0.00013 0.00039 0.00158 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.060041 0.001800 NO RMS Displacement 0.012740 0.001200 NO Predicted change in Energy=-4.820473D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850414 -0.375088 -0.327487 2 1 0 2.759500 -1.226158 -0.985747 3 1 0 3.868162 -0.028322 -0.226961 4 6 0 1.821707 0.193762 0.298108 5 1 0 1.959421 1.055571 0.953824 6 6 0 0.407152 -0.294033 0.185999 7 1 0 0.296219 -1.019791 -0.646146 8 1 0 0.147891 -0.857186 1.108502 9 6 0 -0.574976 0.869080 -0.012411 10 1 0 -0.276347 1.444487 -0.916351 11 1 0 -0.485928 1.582062 0.836356 12 6 0 -2.013857 0.469198 -0.147700 13 1 0 -2.670387 1.312121 -0.387445 14 6 0 -2.514423 -0.755467 -0.000285 15 1 0 -1.929098 -1.630420 0.236292 16 1 0 -3.566727 -0.975090 -0.108280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079765 0.000000 3 H 1.079890 1.799917 0.000000 4 C 1.331615 2.131646 2.124382 0.000000 5 H 2.117171 3.099734 2.492462 1.091624 0.000000 6 C 2.497953 2.788439 3.495673 1.500493 2.195570 7 H 2.653507 2.495130 3.730617 2.165973 3.103752 8 H 3.098082 3.367866 4.038674 2.136092 2.638978 9 C 3.657940 4.056617 4.537933 2.509296 2.718742 10 H 3.665276 4.043950 4.452121 2.727829 2.940657 11 H 4.039324 4.662506 4.762570 2.746318 2.504141 12 C 4.940271 5.134345 5.903554 3.871196 4.164627 13 H 5.773172 6.023662 6.676464 4.679703 4.827001 14 C 5.388249 5.385810 6.427870 4.448830 4.919904 15 H 4.973675 4.862074 6.032375 4.171330 4.780165 16 H 6.448857 6.391724 7.495868 5.528706 5.982471 6 7 8 9 10 6 C 0.000000 7 H 1.109728 0.000000 8 H 1.111472 1.768398 0.000000 9 C 1.535179 2.174497 2.181508 0.000000 10 H 2.169055 2.544309 3.094787 1.112376 0.000000 11 H 2.177220 3.095029 2.534901 1.112061 1.770546 12 C 2.560304 2.793204 2.830281 1.499529 2.135639 13 H 3.518496 3.782260 3.858296 2.174324 2.455340 14 C 2.963649 2.895982 2.885770 2.529971 3.269244 15 H 2.691936 2.470547 2.381706 2.853595 3.676307 16 H 4.042543 3.900468 3.910607 3.515783 4.163404 11 12 13 14 15 11 H 0.000000 12 C 2.131056 0.000000 13 H 2.518417 1.095002 0.000000 14 C 3.206057 1.331203 2.109297 0.000000 15 H 3.572514 2.136126 3.097920 1.078943 0.000000 16 H 4.113720 2.121068 2.472386 1.080390 1.797225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.47D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858119 -0.364712 -0.280658 2 1 0 2.782739 -1.264629 -0.872570 3 1 0 3.870392 0.003109 -0.202084 4 6 0 1.818083 0.235457 0.294946 5 1 0 1.940124 1.146551 0.883722 6 6 0 0.411058 -0.279483 0.213711 7 1 0 0.314934 -1.067985 -0.561221 8 1 0 0.154290 -0.774395 1.175221 9 6 0 -0.585862 0.851096 -0.077350 10 1 0 -0.290005 1.360197 -1.021100 11 1 0 -0.511538 1.627816 0.715027 12 6 0 -2.018288 0.421696 -0.188510 13 1 0 -2.684994 1.234519 -0.494862 14 6 0 -2.502754 -0.795173 0.049452 15 1 0 -1.906786 -1.641182 0.354752 16 1 0 -3.551290 -1.037292 -0.046421 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3619221 1.5455105 1.4241168 Leave Link 202 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.918385243 ECS= 2.824077189 EG= 0.287220140 EHC= 0.000479846 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.030162418 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0291059555 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 2.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002316 0.000110 0.000200 Ang= -0.27 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.312490520719280E-01 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.312490520719280E-01 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-05 BMatP= 5.88D-05 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.10D-04 MaxDP=4.75D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.309712985429087E-01 Delta-E= -0.000277753529 Rises=F Damp=F DIIS: error= 8.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.309712985429087E-01 IErMin= 2 ErrMin= 8.56D-04 ErrMax= 8.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 5.88D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.56D-03 Coeff-Com: -0.893D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.886D+00 0.189D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.10D-04 MaxDP=4.76D-03 DE=-2.78D-04 OVMax= 4.13D-03 Cycle 3 Pass 1 IDiag 3: E= 0.308676673496393E-01 Delta-E= -0.000103631193 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308676673496393E-01 IErMin= 3 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-07 BMatP= 1.46D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.516D+00-0.118D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.516D+00-0.118D+01 0.166D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.49D-05 MaxDP=7.92D-04 DE=-1.04D-04 OVMax= 1.03D-03 Cycle 4 Pass 1 IDiag 3: E= 0.308645368074849E-01 Delta-E= -0.000003130542 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308645368074849E-01 IErMin= 4 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-08 BMatP= 4.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D+00 0.546D+00-0.860D+00 0.155D+01 Coeff: -0.237D+00 0.546D+00-0.860D+00 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.09D-04 DE=-3.13D-06 OVMax= 1.74D-04 Cycle 5 Pass 1 IDiag 3: E= 0.308644238717193E-01 Delta-E= -0.000000112936 Rises=F Damp=F DIIS: error= 5.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308644238717193E-01 IErMin= 5 ErrMin= 5.14D-06 ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-10 BMatP= 1.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.865D-01-0.199D+00 0.319D+00-0.746D+00 0.154D+01 Coeff: 0.865D-01-0.199D+00 0.319D+00-0.746D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.48D-06 MaxDP=3.84D-05 DE=-1.13D-07 OVMax= 4.70D-05 Cycle 6 Pass 1 IDiag 3: E= 0.308644166298109E-01 Delta-E= -0.000000007242 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308644166298109E-01 IErMin= 6 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 9.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-01 0.767D-01-0.123D+00 0.302D+00-0.765D+00 0.154D+01 Coeff: -0.334D-01 0.767D-01-0.123D+00 0.302D+00-0.765D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.40D-07 MaxDP=9.44D-06 DE=-7.24D-09 OVMax= 9.40D-06 Cycle 7 Pass 1 IDiag 3: E= 0.308644162951168E-01 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 2.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308644162951168E-01 IErMin= 7 ErrMin= 2.66D-07 ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 4.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01-0.251D-01 0.401D-01-0.102D+00 0.274D+00-0.703D+00 Coeff-Com: 0.150D+01 Coeff: 0.109D-01-0.251D-01 0.401D-01-0.102D+00 0.274D+00-0.703D+00 Coeff: 0.150D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.84D-06 DE=-3.35D-10 OVMax= 1.60D-06 Cycle 8 Pass 1 IDiag 3: E= 0.308644162818723E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308644162818723E-01 IErMin= 8 ErrMin= 2.41D-08 ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-14 BMatP= 2.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.586D-02-0.941D-02 0.242D-01-0.666D-01 0.184D+00 Coeff-Com: -0.496D+00 0.136D+01 Coeff: -0.255D-02 0.586D-02-0.941D-02 0.242D-01-0.666D-01 0.184D+00 Coeff: -0.496D+00 0.136D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=1.55D-07 DE=-1.32D-11 OVMax= 1.30D-07 Cycle 9 Pass 1 IDiag 3: E= 0.308644162815312E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.308644162815312E-01 IErMin= 9 ErrMin= 1.13D-08 ErrMax= 1.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-15 BMatP= 6.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.243D-02 0.391D-02-0.101D-01 0.281D-01-0.794D-01 Coeff-Com: 0.231D+00-0.828D+00 0.166D+01 Coeff: 0.106D-02-0.243D-02 0.391D-02-0.101D-01 0.281D-01-0.794D-01 Coeff: 0.231D+00-0.828D+00 0.166D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=8.56D-08 DE=-3.41D-13 OVMax= 8.44D-08 Cycle 10 Pass 1 IDiag 3: E= 0.308644162815881E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.29D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.308644162815312E-01 IErMin=10 ErrMin= 5.29D-09 ErrMax= 5.29D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-15 BMatP= 7.36D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-03 0.803D-03-0.130D-02 0.339D-02-0.956D-02 0.281D-01 Coeff-Com: -0.880D-01 0.381D+00-0.119D+01 0.188D+01 Coeff: -0.349D-03 0.803D-03-0.130D-02 0.339D-02-0.956D-02 0.281D-01 Coeff: -0.880D-01 0.381D+00-0.119D+01 0.188D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.12D-09 MaxDP=5.45D-08 DE= 5.68D-14 OVMax= 5.57D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308644162816E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0006 KE=-5.057485565747D+01 PE=-2.024103931563D+02 EE= 1.159870072746D+02 Leave Link 502 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.18611092D-02 1.72970886D-01 4.11213597D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106500 0.000136384 0.000077333 2 1 0.000041251 -0.000023189 -0.000022905 3 1 0.000025784 -0.000049011 -0.000044672 4 6 0.000057535 -0.000203406 -0.000069951 5 1 0.000066625 0.000106263 0.000028956 6 6 -0.000120873 -0.000042419 -0.000018051 7 1 0.000103968 0.000116661 0.000088870 8 1 -0.000060672 0.000014193 -0.000036731 9 6 0.000118895 0.000047161 -0.000007027 10 1 -0.000011231 -0.000023209 0.000063110 11 1 0.000009174 -0.000054784 -0.000052485 12 6 -0.000182961 0.000088322 -0.000037859 13 1 0.000053969 -0.000072563 0.000016147 14 6 -0.000004981 0.000063683 -0.000005781 15 1 -0.000013947 -0.000051184 0.000010311 16 1 0.000023965 -0.000052904 0.000010733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203406 RMS 0.000072564 Leave Link 716 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 1.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153329 RMS 0.000049921 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .49921D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -8.82D-07 DEPred=-4.82D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 7.11D-02 DXMaxT set to 8.15D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00031 0.00244 0.01713 0.01965 Eigenvalues --- 0.03129 0.03194 0.03195 0.03317 0.03738 Eigenvalues --- 0.04330 0.04817 0.05362 0.09032 0.09760 Eigenvalues --- 0.12446 0.13072 0.14306 0.15919 0.16002 Eigenvalues --- 0.16028 0.16139 0.17055 0.20681 0.22046 Eigenvalues --- 0.22886 0.24472 0.29832 0.33909 0.35063 Eigenvalues --- 0.35209 0.35915 0.36355 0.36665 0.36774 Eigenvalues --- 0.36843 0.36964 0.38384 0.43956 0.58897 Eigenvalues --- 0.68890 0.79225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.72646101D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.82D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8733320497D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.21D-10 Info= 0 Equed=N FErr= 1.91D-08 BErr= 1.01D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.24D-09 Info= 0 Equed=N FErr= 1.42D-08 BErr= 4.61D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.41D-09 Info= 0 Equed=N FErr= 1.21D-08 BErr= 5.53D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.60D-09 Info= 0 Equed=N FErr= 1.13D-08 BErr= 4.61D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.87D-09 Info= 0 Equed=N FErr= 9.49D-09 BErr= 6.27D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.45D-09 Info= 0 Equed=N FErr= 5.58D-09 BErr= 0.00D+00 DIIS inversion failure, remove point 5. InvSVX: RCond= 4.78D-08 Info= 0 Equed=N FErr= 1.29D-10 BErr= 2.09D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 5.70D-06 Info= 0 Equed=N FErr= 9.18D-13 BErr= 9.60D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16548 -1.33540 0.16992 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01327305 RMS(Int)= 0.00010918 Iteration 2 RMS(Cart)= 0.00017602 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 ITry= 1 IFail=0 DXMaxC= 6.22D-02 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04046 0.00003 -0.00001 0.00005 0.00004 2.04050 R2 2.04070 0.00000 0.00002 -0.00000 0.00001 2.04071 R3 2.51639 -0.00006 -0.00001 -0.00006 -0.00007 2.51631 R4 2.06287 0.00011 -0.00004 0.00011 0.00008 2.06295 R5 2.83552 0.00007 -0.00002 0.00003 0.00001 2.83553 R6 2.09708 -0.00015 0.00005 -0.00016 -0.00011 2.09697 R7 2.10038 -0.00002 -0.00003 -0.00003 -0.00007 2.10031 R8 2.90107 -0.00004 0.00004 -0.00003 0.00001 2.90108 R9 2.10209 -0.00007 -0.00008 -0.00011 -0.00019 2.10189 R10 2.10149 -0.00007 0.00013 -0.00011 0.00002 2.10151 R11 2.83370 0.00013 0.00006 0.00007 0.00013 2.83382 R12 2.06925 -0.00009 0.00003 -0.00015 -0.00012 2.06913 R13 2.51561 0.00004 0.00002 -0.00001 0.00001 2.51562 R14 2.03891 0.00004 0.00001 0.00005 0.00006 2.03897 R15 2.04164 -0.00001 -0.00000 -0.00002 -0.00003 2.04161 A1 1.97056 -0.00008 0.00006 -0.00030 -0.00024 1.97033 A2 2.16286 0.00001 -0.00003 0.00008 0.00005 2.16291 A3 2.14977 0.00007 -0.00004 0.00022 0.00018 2.14995 A4 2.11999 -0.00004 0.00010 -0.00013 -0.00003 2.11996 A5 2.15832 -0.00004 0.00010 -0.00004 0.00006 2.15838 A6 2.00475 0.00008 -0.00020 0.00018 -0.00003 2.00472 A7 1.94214 -0.00012 0.00033 -0.00043 -0.00010 1.94205 A8 1.89927 0.00004 -0.00009 0.00026 0.00017 1.89944 A9 1.94600 0.00012 -0.00022 0.00018 -0.00004 1.94596 A10 1.84180 0.00003 -0.00024 0.00005 -0.00019 1.84161 A11 1.91201 0.00001 -0.00008 0.00001 -0.00007 1.91194 A12 1.91975 -0.00008 0.00030 -0.00008 0.00022 1.91997 A13 1.90201 0.00001 -0.00023 0.00013 -0.00010 1.90191 A14 1.91334 -0.00000 0.00029 0.00001 0.00030 1.91364 A15 2.00809 -0.00004 -0.00025 -0.00022 -0.00047 2.00763 A16 1.84116 -0.00001 -0.00012 0.00001 -0.00011 1.84105 A17 1.89888 0.00002 0.00077 0.00005 0.00082 1.89971 A18 1.89301 0.00002 -0.00045 0.00004 -0.00042 1.89259 A19 1.97120 0.00003 0.00025 0.00012 0.00037 1.97158 A20 2.20950 -0.00006 -0.00025 -0.00026 -0.00051 2.20899 A21 2.10247 0.00003 -0.00001 0.00014 0.00013 2.10260 A22 2.17283 0.00002 -0.00012 0.00002 -0.00010 2.17274 A23 2.14384 0.00005 0.00005 0.00019 0.00024 2.14408 A24 1.96651 -0.00007 0.00007 -0.00022 -0.00015 1.96636 D1 -3.13903 0.00001 0.00029 -0.00029 -0.00000 -3.13903 D2 0.02057 -0.00002 -0.00005 -0.00032 -0.00037 0.02020 D3 0.00205 0.00001 -0.00002 0.00032 0.00030 0.00236 D4 -3.12153 -0.00002 -0.00036 0.00029 -0.00006 -3.12160 D5 -0.22758 0.00003 0.00513 -0.00005 0.00509 -0.22249 D6 1.79462 0.00001 0.00498 -0.00007 0.00491 1.79953 D7 -2.36802 0.00001 0.00516 0.00012 0.00528 -2.36274 D8 2.93094 -0.00000 0.00481 -0.00007 0.00475 2.93569 D9 -1.33005 -0.00002 0.00466 -0.00010 0.00457 -1.32548 D10 0.79050 -0.00002 0.00484 0.00009 0.00493 0.79543 D11 0.99417 -0.00005 -0.00658 0.00011 -0.00647 0.98770 D12 -1.01280 -0.00004 -0.00647 0.00002 -0.00645 -1.01925 D13 3.13173 -0.00004 -0.00592 0.00012 -0.00580 3.12593 D14 -1.16346 0.00002 -0.00679 0.00052 -0.00627 -1.16973 D15 3.11276 0.00002 -0.00668 0.00044 -0.00625 3.10651 D16 0.97410 0.00002 -0.00614 0.00054 -0.00560 0.96851 D17 3.10278 0.00002 -0.00663 0.00050 -0.00613 3.09665 D18 1.09581 0.00003 -0.00652 0.00042 -0.00611 1.08970 D19 -1.04284 0.00003 -0.00598 0.00052 -0.00546 -1.04830 D20 -3.04092 -0.00000 0.02756 0.00009 0.02765 -3.01327 D21 0.10616 -0.00000 0.02911 0.00005 0.02916 0.13532 D22 -0.90168 0.00000 0.02767 0.00015 0.02782 -0.87386 D23 2.24540 0.00000 0.02923 0.00011 0.02933 2.27474 D24 1.09274 0.00001 0.02770 0.00021 0.02790 1.12065 D25 -2.04335 0.00001 0.02925 0.00016 0.02941 -2.01394 D26 -0.00477 0.00000 -0.00124 0.00004 -0.00120 -0.00597 D27 3.13731 0.00000 -0.00125 0.00006 -0.00119 3.13611 D28 -3.14049 0.00000 0.00042 -0.00001 0.00041 -3.14008 D29 0.00158 0.00000 0.00041 0.00001 0.00042 0.00200 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.062171 0.001800 NO RMS Displacement 0.013282 0.001200 NO Predicted change in Energy=-4.827161D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850308 -0.371425 -0.331544 2 1 0 2.759435 -1.216370 -0.997687 3 1 0 3.868056 -0.025419 -0.228355 4 6 0 1.821760 0.191031 0.299986 5 1 0 1.959516 1.046776 0.963653 6 6 0 0.407273 -0.296056 0.183938 7 1 0 0.297308 -1.017734 -0.651798 8 1 0 0.146809 -0.863791 1.103246 9 6 0 -0.574432 0.868136 -0.010232 10 1 0 -0.270640 1.451530 -0.907180 11 1 0 -0.491265 1.573901 0.845150 12 6 0 -2.012179 0.467913 -0.156832 13 1 0 -2.664427 1.306972 -0.420344 14 6 0 -2.516287 -0.753068 0.008076 15 1 0 -1.935049 -1.623981 0.268576 16 1 0 -3.567464 -0.973689 -0.108384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079785 0.000000 3 H 1.079898 1.799799 0.000000 4 C 1.331576 2.131657 2.124457 0.000000 5 H 2.117154 3.099766 2.492591 1.091664 0.000000 6 C 2.497963 2.788526 3.495747 1.500498 2.195589 7 H 2.652939 2.494226 3.730178 2.165862 3.104000 8 H 3.099992 3.371060 4.040261 2.136198 2.637358 9 C 3.656308 4.053997 4.536707 2.509271 2.720524 10 H 3.659896 4.038222 4.446458 2.724748 2.938952 11 H 4.041659 4.663551 4.765911 2.749476 2.509627 12 C 4.937488 5.129536 5.901326 3.870974 4.167124 13 H 5.765171 6.009896 6.669741 4.678683 4.833632 14 C 5.390856 5.390681 6.430023 4.449178 4.917862 15 H 4.982838 4.879318 6.039732 4.172394 4.773228 16 H 6.449830 6.393700 7.496703 5.528750 5.981559 6 7 8 9 10 6 C 0.000000 7 H 1.109669 0.000000 8 H 1.111437 1.768199 0.000000 9 C 1.535184 2.174406 2.181649 0.000000 10 H 2.168908 2.546577 3.094639 1.112274 0.000000 11 H 2.177455 3.095040 2.533001 1.112070 1.770398 12 C 2.559985 2.790318 2.832395 1.499596 2.136231 13 H 3.517129 3.772228 3.864788 2.174592 2.447063 14 C 2.964286 2.902034 2.881620 2.529711 3.277327 15 H 2.693886 2.489587 2.368268 2.853009 3.689367 16 H 4.042669 3.903038 3.908445 3.515707 4.169989 11 12 13 14 15 11 H 0.000000 12 C 2.130811 0.000000 13 H 2.528905 1.094937 0.000000 14 C 3.196278 1.331208 2.109326 0.000000 15 H 3.555756 2.136105 3.097917 1.078975 0.000000 16 H 4.106391 2.121197 2.472693 1.080375 1.797153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.93D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.857962 -0.360720 -0.285086 2 1 0 2.782593 -1.251746 -0.890337 3 1 0 3.870320 0.005711 -0.201187 4 6 0 1.818032 0.230665 0.299639 5 1 0 1.940149 1.132935 0.901907 6 6 0 0.410947 -0.282861 0.210770 7 1 0 0.315904 -1.063173 -0.572459 8 1 0 0.152332 -0.787836 1.166495 9 6 0 -0.585010 0.851072 -0.070397 10 1 0 -0.283423 1.373840 -1.004694 11 1 0 -0.516673 1.616528 0.733410 12 6 0 -2.016323 0.421708 -0.196003 13 1 0 -2.678073 1.231000 -0.521611 14 6 0 -2.505073 -0.791426 0.052079 15 1 0 -1.913880 -1.633682 0.376554 16 1 0 -3.552451 -1.034195 -0.054096 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3708938 1.5446383 1.4248649 Leave Link 202 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.918704979 ECS= 2.824139958 EG= 0.287209084 EHC= 0.000479897 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.030533918 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0294774553 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 1.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 2.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002458 0.000117 0.000208 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 2.5 elap: 0.2 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.312842065016810E-01 DIIS: error= 1.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.312842065016810E-01 IErMin= 1 ErrMin= 1.69D-03 ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-05 BMatP= 6.41D-05 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.34D-04 MaxDP=4.88D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.309807753466202E-01 Delta-E= -0.000303431155 Rises=F Damp=F DIIS: error= 8.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.309807753466202E-01 IErMin= 2 ErrMin= 8.94D-04 ErrMax= 8.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 6.41D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.94D-03 Coeff-Com: -0.895D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.887D+00 0.189D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.34D-04 MaxDP=4.88D-03 DE=-3.03D-04 OVMax= 4.23D-03 Cycle 3 Pass 1 IDiag 3: E= 0.308672756626436E-01 Delta-E= -0.000113499684 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308672756626436E-01 IErMin= 3 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 1.60D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.522D+00-0.119D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.521D+00-0.119D+01 0.167D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.95D-05 MaxDP=8.20D-04 DE=-1.13D-04 OVMax= 1.11D-03 Cycle 4 Pass 1 IDiag 3: E= 0.308638645237522E-01 Delta-E= -0.000003411139 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308638645237522E-01 IErMin= 4 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 4.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D+00 0.602D+00-0.932D+00 0.159D+01 Coeff: -0.262D+00 0.602D+00-0.932D+00 0.159D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.13D-04 DE=-3.41D-06 OVMax= 1.86D-04 Cycle 5 Pass 1 IDiag 3: E= 0.308637428947236E-01 Delta-E= -0.000000121629 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308637428947236E-01 IErMin= 5 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-10 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-01-0.227D+00 0.358D+00-0.766D+00 0.154D+01 Coeff: 0.991D-01-0.227D+00 0.358D+00-0.766D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=3.79D-05 DE=-1.22D-07 OVMax= 4.63D-05 Cycle 6 Pass 1 IDiag 3: E= 0.308637357678379E-01 Delta-E= -0.000000007127 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308637357678379E-01 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 9.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-01 0.879D-01-0.138D+00 0.307D+00-0.756D+00 0.154D+01 Coeff: -0.383D-01 0.879D-01-0.138D+00 0.307D+00-0.756D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=9.56D-06 DE=-7.13D-09 OVMax= 9.67D-06 Cycle 7 Pass 1 IDiag 3: E= 0.308637354242478E-01 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 2.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308637354242478E-01 IErMin= 7 ErrMin= 2.69D-07 ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 4.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01-0.274D-01 0.432D-01-0.974D-01 0.255D+00-0.677D+00 Coeff-Com: 0.149D+01 Coeff: 0.119D-01-0.274D-01 0.432D-01-0.974D-01 0.255D+00-0.677D+00 Coeff: 0.149D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=1.89D-06 DE=-3.44D-10 OVMax= 1.66D-06 Cycle 8 Pass 1 IDiag 3: E= 0.308637354107475E-01 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308637354107475E-01 IErMin= 8 ErrMin= 2.42D-08 ErrMax= 2.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-14 BMatP= 2.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.667D-02-0.105D-01 0.238D-01-0.635D-01 0.183D+00 Coeff-Com: -0.503D+00 0.137D+01 Coeff: -0.291D-02 0.667D-02-0.105D-01 0.238D-01-0.635D-01 0.183D+00 Coeff: -0.503D+00 0.137D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.67D-07 DE=-1.35D-11 OVMax= 1.31D-07 Cycle 9 Pass 1 IDiag 3: E= 0.308637354104917E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.308637354104917E-01 IErMin= 9 ErrMin= 1.24D-08 ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-15 BMatP= 6.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-03-0.211D-02 0.333D-02-0.761D-02 0.207D-01-0.638D-01 Coeff-Com: 0.197D+00-0.770D+00 0.162D+01 Coeff: 0.918D-03-0.211D-02 0.333D-02-0.761D-02 0.207D-01-0.638D-01 Coeff: 0.197D+00-0.770D+00 0.162D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=9.60D-08 DE=-2.56D-13 OVMax= 8.30D-08 Cycle 10 Pass 1 IDiag 3: E= 0.308637354104917E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.71D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.308637354104917E-01 IErMin=10 ErrMin= 5.71D-09 ErrMax= 5.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-15 BMatP= 7.95D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-03 0.590D-03-0.934D-03 0.216D-02-0.606D-02 0.204D-01 Coeff-Com: -0.712D-01 0.357D+00-0.116D+01 0.186D+01 Coeff: -0.257D-03 0.590D-03-0.934D-03 0.216D-02-0.606D-02 0.204D-01 Coeff: -0.712D-01 0.357D+00-0.116D+01 0.186D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=5.74D-08 DE= 0.00D+00 OVMax= 5.46D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308637354105E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0006 KE=-5.057472399425D+01 PE=-2.024113605256D+02 EE= 1.159874708000D+02 Leave Link 502 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.14744100D-02 1.71587266D-01 4.25125743D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059844 0.000086447 0.000065358 2 1 0.000029620 -0.000017484 -0.000024782 3 1 0.000016906 -0.000032598 -0.000040254 4 6 0.000034084 -0.000142738 -0.000037014 5 1 0.000052377 0.000090637 0.000021690 6 6 -0.000099810 -0.000056974 -0.000014940 7 1 0.000072617 0.000093842 0.000056800 8 1 -0.000049802 0.000022808 -0.000027106 9 6 0.000097263 0.000054959 -0.000000199 10 1 -0.000009614 -0.000030841 0.000048333 11 1 0.000011492 -0.000048312 -0.000040267 12 6 -0.000160814 0.000076396 -0.000037292 13 1 0.000049821 -0.000060975 0.000019130 14 6 0.000001336 0.000038915 -0.000007336 15 1 -0.000004635 -0.000037406 0.000009350 16 1 0.000019002 -0.000036675 0.000008529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160814 RMS 0.000056524 Leave Link 716 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111005 RMS 0.000039676 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39676D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -6.81D-07 DEPred=-4.83D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 7.33D-02 DXMaxT set to 8.15D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00034 0.00243 0.01714 0.01962 Eigenvalues --- 0.03141 0.03194 0.03195 0.03338 0.03740 Eigenvalues --- 0.04571 0.04696 0.05363 0.08957 0.09757 Eigenvalues --- 0.12357 0.13073 0.13774 0.15939 0.16003 Eigenvalues --- 0.16029 0.16154 0.16710 0.20733 0.22057 Eigenvalues --- 0.22883 0.24213 0.29823 0.32819 0.35061 Eigenvalues --- 0.35210 0.35917 0.36345 0.36646 0.36776 Eigenvalues --- 0.36852 0.36979 0.37810 0.42975 0.49026 Eigenvalues --- 0.66721 0.79293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.29065052D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.81D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3356993035D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.58D-10 Info= 0 Equed=N FErr= 9.91D-08 BErr= 1.07D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.93D-10 Info= 0 Equed=N FErr= 8.45D-08 BErr= 6.44D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 8.63D-10 Info= 0 Equed=N FErr= 1.64D-08 BErr= 5.36D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.03D-09 Info= 0 Equed=N FErr= 1.36D-08 BErr= 6.23D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.25D-09 Info= 0 Equed=N FErr= 1.33D-08 BErr= 3.62D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.82D-08 Info= 0 Equed=N FErr= 4.47D-10 BErr= 4.50D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.89D-08 Info= 0 Equed=N FErr= 5.82D-11 BErr= 8.14D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.39D-06 Info= 0 Equed=N FErr= 7.82D-13 BErr= 7.33D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27057 -0.15474 -0.11583 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00514627 RMS(Int)= 0.00001638 Iteration 2 RMS(Cart)= 0.00002637 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 2.39D-02 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04050 0.00003 0.00001 0.00006 0.00007 2.04057 R2 2.04071 0.00000 0.00001 0.00000 0.00001 2.04072 R3 2.51631 -0.00003 -0.00002 -0.00003 -0.00005 2.51626 R4 2.06295 0.00009 0.00001 0.00011 0.00013 2.06307 R5 2.83553 0.00006 -0.00000 0.00005 0.00005 2.83558 R6 2.09697 -0.00011 -0.00002 -0.00014 -0.00016 2.09681 R7 2.10031 -0.00002 -0.00002 -0.00006 -0.00008 2.10023 R8 2.90108 -0.00004 0.00001 -0.00008 -0.00007 2.90101 R9 2.10189 -0.00006 -0.00006 -0.00013 -0.00019 2.10171 R10 2.10151 -0.00006 0.00002 -0.00012 -0.00010 2.10141 R11 2.83382 0.00010 0.00004 0.00016 0.00020 2.83402 R12 2.06913 -0.00008 -0.00003 -0.00017 -0.00020 2.06893 R13 2.51562 0.00003 0.00000 0.00000 0.00001 2.51562 R14 2.03897 0.00003 0.00002 0.00007 0.00008 2.03905 R15 2.04161 -0.00001 -0.00001 -0.00003 -0.00003 2.04158 A1 1.97033 -0.00006 -0.00005 -0.00038 -0.00043 1.96990 A2 2.16291 0.00001 0.00001 0.00012 0.00013 2.16304 A3 2.14995 0.00005 0.00004 0.00026 0.00030 2.15025 A4 2.11996 -0.00003 0.00001 -0.00014 -0.00013 2.11982 A5 2.15838 -0.00003 0.00003 -0.00000 0.00003 2.15841 A6 2.00472 0.00006 -0.00003 0.00015 0.00012 2.00484 A7 1.94205 -0.00009 0.00002 -0.00033 -0.00031 1.94173 A8 1.89944 0.00003 0.00003 0.00018 0.00021 1.89966 A9 1.94596 0.00009 -0.00004 0.00018 0.00014 1.94611 A10 1.84161 0.00003 -0.00008 0.00002 -0.00006 1.84155 A11 1.91194 0.00000 -0.00003 0.00007 0.00004 1.91198 A12 1.91997 -0.00007 0.00010 -0.00013 -0.00004 1.91994 A13 1.90191 0.00001 -0.00005 0.00010 0.00004 1.90195 A14 1.91364 -0.00000 0.00012 -0.00000 0.00011 1.91375 A15 2.00763 -0.00005 -0.00015 -0.00019 -0.00034 2.00728 A16 1.84105 -0.00000 -0.00004 -0.00005 -0.00009 1.84096 A17 1.89971 0.00002 0.00031 0.00008 0.00038 1.90009 A18 1.89259 0.00002 -0.00017 0.00008 -0.00008 1.89251 A19 1.97158 0.00003 0.00013 0.00015 0.00027 1.97185 A20 2.20899 -0.00007 -0.00016 -0.00026 -0.00042 2.20857 A21 2.10260 0.00004 0.00003 0.00011 0.00015 2.10275 A22 2.17274 0.00001 -0.00004 0.00005 0.00001 2.17275 A23 2.14408 0.00004 0.00007 0.00023 0.00030 2.14438 A24 1.96636 -0.00004 -0.00002 -0.00028 -0.00030 1.96606 D1 -3.13903 0.00002 0.00002 0.00036 0.00038 -3.13865 D2 0.02020 -0.00001 -0.00010 -0.00017 -0.00027 0.01993 D3 0.00236 0.00001 0.00007 0.00017 0.00025 0.00260 D4 -3.12160 -0.00002 -0.00005 -0.00036 -0.00040 -3.12200 D5 -0.22249 0.00001 0.00188 0.00018 0.00206 -0.22043 D6 1.79953 0.00001 0.00182 0.00012 0.00194 1.80147 D7 -2.36274 0.00001 0.00194 0.00020 0.00213 -2.36061 D8 2.93569 -0.00001 0.00177 -0.00032 0.00145 2.93714 D9 -1.32548 -0.00001 0.00171 -0.00037 0.00133 -1.32415 D10 0.79543 -0.00002 0.00182 -0.00030 0.00153 0.79696 D11 0.98770 -0.00003 -0.00250 0.00022 -0.00227 0.98542 D12 -1.01925 -0.00003 -0.00248 0.00023 -0.00225 -1.02150 D13 3.12593 -0.00003 -0.00224 0.00026 -0.00198 3.12395 D14 -1.16973 0.00001 -0.00247 0.00047 -0.00200 -1.17173 D15 3.10651 0.00001 -0.00246 0.00048 -0.00197 3.10454 D16 0.96851 0.00002 -0.00222 0.00051 -0.00171 0.96680 D17 3.09665 0.00002 -0.00242 0.00049 -0.00193 3.09472 D18 1.08970 0.00002 -0.00240 0.00050 -0.00190 1.08780 D19 -1.04830 0.00002 -0.00216 0.00052 -0.00164 -1.04994 D20 -3.01327 -0.00000 0.01058 0.00012 0.01070 -3.00258 D21 0.13532 -0.00000 0.01117 0.00008 0.01125 0.14657 D22 -0.87386 -0.00001 0.01064 0.00016 0.01081 -0.86305 D23 2.27474 -0.00001 0.01123 0.00013 0.01136 2.28609 D24 1.12065 0.00001 0.01067 0.00019 0.01085 1.13150 D25 -2.01394 0.00001 0.01125 0.00015 0.01140 -2.00254 D26 -0.00597 0.00000 -0.00047 0.00005 -0.00042 -0.00639 D27 3.13611 0.00000 -0.00046 0.00005 -0.00042 3.13570 D28 -3.14008 0.00000 0.00016 0.00001 0.00017 -3.13991 D29 0.00200 0.00000 0.00016 0.00001 0.00017 0.00217 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.023897 0.001800 NO RMS Displacement 0.005147 0.001200 NO Predicted change in Energy=-2.137588D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850192 -0.370165 -0.332910 2 1 0 2.759392 -1.212623 -1.002264 3 1 0 3.868022 -0.024636 -0.228887 4 6 0 1.821740 0.189825 0.300902 5 1 0 1.959659 1.043338 0.967512 6 6 0 0.407181 -0.296688 0.183023 7 1 0 0.297884 -1.016549 -0.654252 8 1 0 0.145866 -0.866352 1.100842 9 6 0 -0.574259 0.867958 -0.009466 10 1 0 -0.268549 1.454431 -0.903627 11 1 0 -0.493289 1.570876 0.848398 12 6 0 -2.011601 0.467484 -0.160347 13 1 0 -2.662214 1.304757 -0.432990 14 6 0 -2.516825 -0.752096 0.011397 15 1 0 -1.937035 -1.621217 0.281128 16 1 0 -3.567443 -0.973619 -0.108189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079822 0.000000 3 H 1.079902 1.799579 0.000000 4 C 1.331548 2.131735 2.124603 0.000000 5 H 2.117106 3.099831 2.492747 1.091730 0.000000 6 C 2.497978 2.788681 3.495870 1.500523 2.195742 7 H 2.652424 2.493708 3.729707 2.165593 3.103989 8 H 3.100843 3.372459 4.041177 2.136345 2.637146 9 C 3.655739 4.053109 4.536379 2.509383 2.721394 10 H 3.658061 4.036252 4.444562 2.723862 2.938548 11 H 4.042523 4.663985 4.767309 2.750712 2.511860 12 C 4.936443 5.127764 5.900581 3.870963 4.168283 13 H 5.762118 6.004590 6.667304 4.678410 4.836472 14 C 5.391595 5.392408 6.430646 4.449065 4.916976 15 H 4.985953 4.885742 6.042175 4.172368 4.770241 16 H 6.449860 6.394164 7.496751 5.528495 5.981146 6 7 8 9 10 6 C 0.000000 7 H 1.109583 0.000000 8 H 1.111393 1.768056 0.000000 9 C 1.535146 2.174338 2.181557 0.000000 10 H 2.168833 2.547307 3.094457 1.112175 0.000000 11 H 2.177467 3.094944 2.532257 1.112017 1.770214 12 C 2.559759 2.789268 2.832734 1.499699 2.136530 13 H 3.516431 3.768236 3.866739 2.174793 2.444082 14 C 2.964230 2.904412 2.879213 2.529540 3.280362 15 H 2.694318 2.497083 2.362251 2.852647 3.694198 16 H 4.042360 3.903944 3.906651 3.515722 4.172631 11 12 13 14 15 11 H 0.000000 12 C 2.130801 0.000000 13 H 2.533182 1.094833 0.000000 14 C 3.192408 1.331211 2.109328 0.000000 15 H 3.549036 2.136149 3.097931 1.079019 0.000000 16 H 4.103649 2.121354 2.473041 1.080357 1.796992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.16D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.857862 -0.359178 -0.286677 2 1 0 2.782587 -1.246588 -0.897294 3 1 0 3.870322 0.006548 -0.200895 4 6 0 1.817985 0.228708 0.301598 5 1 0 1.940244 1.127603 0.908982 6 6 0 0.410799 -0.284034 0.209438 7 1 0 0.316491 -1.060878 -0.577197 8 1 0 0.151127 -0.793142 1.162630 9 6 0 -0.584742 0.851190 -0.067762 10 1 0 -0.281055 1.379291 -0.998255 11 1 0 -0.518665 1.612152 0.740415 12 6 0 -2.015635 0.421710 -0.198862 13 1 0 -2.675522 1.229405 -0.531782 14 6 0 -2.505733 -0.790074 0.053145 15 1 0 -1.916220 -1.630707 0.384947 16 1 0 -3.552522 -1.033608 -0.056833 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3733274 1.5443798 1.4252102 Leave Link 202 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.919628158 ECS= 2.824231974 EG= 0.287201877 EHC= 0.000479963 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.031541971 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0304855084 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 1.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000974 0.000047 0.000068 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.309268738845958E-01 DIIS: error= 6.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.309268738845958E-01 IErMin= 1 ErrMin= 6.61D-04 ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-06 BMatP= 9.70D-06 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.07D-04 MaxDP=1.86D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308810712634227E-01 Delta-E= -0.000045802621 Rises=F Damp=F DIIS: error= 3.48D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308810712634227E-01 IErMin= 2 ErrMin= 3.48D-04 ErrMax= 3.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 9.70D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.48D-03 Coeff-Com: -0.892D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.889D+00 0.189D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=1.87D-03 DE=-4.58D-05 OVMax= 1.64D-03 Cycle 3 Pass 1 IDiag 3: E= 0.308639833897359E-01 Delta-E= -0.000017087874 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308639833897359E-01 IErMin= 3 ErrMin= 4.33D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 2.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D+00-0.118D+01 0.166D+01 Coeff: 0.521D+00-0.118D+01 0.166D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.82D-05 MaxDP=3.13D-04 DE=-1.71D-05 OVMax= 4.29D-04 Cycle 4 Pass 1 IDiag 3: E= 0.308634770636900E-01 Delta-E= -0.000000506326 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308634770636900E-01 IErMin= 4 ErrMin= 6.15D-06 ErrMax= 6.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-09 BMatP= 6.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D+00 0.617D+00-0.953D+00 0.161D+01 Coeff: -0.269D+00 0.617D+00-0.953D+00 0.161D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=4.30D-05 DE=-5.06D-07 OVMax= 7.36D-05 Cycle 5 Pass 1 IDiag 3: E= 0.308634586967003E-01 Delta-E= -0.000000018367 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308634586967003E-01 IErMin= 5 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D+00-0.244D+00 0.381D+00-0.788D+00 0.154D+01 Coeff: 0.106D+00-0.244D+00 0.381D+00-0.788D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=1.40D-05 DE=-1.84D-08 OVMax= 1.87D-05 Cycle 6 Pass 1 IDiag 3: E= 0.308634576629743E-01 Delta-E= -0.000000001034 Rises=F Damp=F DIIS: error= 4.79D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308634576629743E-01 IErMin= 6 ErrMin= 4.79D-07 ErrMax= 4.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-12 BMatP= 1.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-01 0.994D-01-0.155D+00 0.329D+00-0.779D+00 0.155D+01 Coeff: -0.434D-01 0.994D-01-0.155D+00 0.329D+00-0.779D+00 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.62D-07 MaxDP=3.58D-06 DE=-1.03D-09 OVMax= 3.77D-06 Cycle 7 Pass 1 IDiag 3: E= 0.308634576139184E-01 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 9.33D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308634576139184E-01 IErMin= 7 ErrMin= 9.33D-08 ErrMax= 9.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-13 BMatP= 6.54D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-01-0.355D-01 0.553D-01-0.118D+00 0.293D+00-0.728D+00 Coeff-Com: 0.152D+01 Coeff: 0.155D-01-0.355D-01 0.553D-01-0.118D+00 0.293D+00-0.728D+00 Coeff: 0.152D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=6.91D-07 DE=-4.91D-11 OVMax= 6.03D-07 Cycle 8 Pass 1 IDiag 3: E= 0.308634576119857E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.46D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308634576119857E-01 IErMin= 8 ErrMin= 9.46D-09 ErrMax= 9.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-15 BMatP= 2.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-02 0.112D-01-0.174D-01 0.374D-01-0.937D-01 0.242D+00 Coeff-Com: -0.590D+00 0.142D+01 Coeff: -0.489D-02 0.112D-01-0.174D-01 0.374D-01-0.937D-01 0.242D+00 Coeff: -0.590D+00 0.142D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.94D-09 MaxDP=7.61D-08 DE=-1.93D-12 OVMax= 7.43D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308634576120E-01 A.U. after 9 cycles NFock= 8 Conv=0.99D-08 -V/T= 1.0006 KE=-5.057470579018D+01 PE=-2.024133257541D+02 EE= 1.159884094935D+02 Leave Link 502 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.13406600D-02 1.70918372D-01 4.28493853D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022091 0.000041885 0.000022139 2 1 0.000010099 -0.000012765 -0.000009344 3 1 0.000005236 -0.000015681 -0.000016625 4 6 0.000017787 -0.000064366 -0.000021850 5 1 0.000032493 0.000054972 0.000018280 6 6 -0.000041467 -0.000063199 -0.000001020 7 1 0.000038955 0.000058399 0.000017710 8 1 -0.000032662 0.000016505 -0.000005802 9 6 0.000043324 0.000048421 -0.000003442 10 1 -0.000005799 -0.000023602 0.000018799 11 1 0.000006513 -0.000030163 -0.000014069 12 6 -0.000101006 0.000044084 -0.000024150 13 1 0.000034699 -0.000032577 0.000013120 14 6 0.000002727 0.000007780 -0.000002654 15 1 0.000001468 -0.000017301 0.000005671 16 1 0.000009725 -0.000012392 0.000003237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101006 RMS 0.000031449 Leave Link 716 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058244 RMS 0.000022022 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22022D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.78D-07 DEPred=-2.14D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.81D-02 DXMaxT set to 8.15D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00036 0.00240 0.01713 0.01936 Eigenvalues --- 0.03169 0.03193 0.03196 0.03356 0.03741 Eigenvalues --- 0.04510 0.04873 0.05363 0.09214 0.09765 Eigenvalues --- 0.11387 0.13006 0.13114 0.15926 0.16003 Eigenvalues --- 0.16030 0.16051 0.16272 0.20734 0.21782 Eigenvalues --- 0.22217 0.22992 0.29589 0.30344 0.35061 Eigenvalues --- 0.35211 0.35869 0.36080 0.36616 0.36785 Eigenvalues --- 0.36842 0.36926 0.37161 0.40162 0.45982 Eigenvalues --- 0.66588 0.79285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.00531072D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.78D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9551148060D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.15D-10 Info= 0 Equed=N FErr= 1.10D-07 BErr= 6.84D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.20D-10 Info= 0 Equed=N FErr= 2.14D-08 BErr= 4.10D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 9.29D-10 Info= 0 Equed=N FErr= 1.24D-08 BErr= 9.22D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.08D-09 Info= 0 Equed=N FErr= 1.18D-08 BErr= 2.05D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.00D-09 Info= 0 Equed=N FErr= 3.04D-09 BErr= 1.19D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.15D-08 Info= 0 Equed=N FErr= 1.49D-10 BErr= 7.87D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 4.27D-08 Info= 0 Equed=N FErr= 5.62D-11 BErr= 5.47D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 4.15D-07 Info= 0 Equed=N FErr= 1.03D-12 BErr= 1.09D-16 RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.65521 2.34346 -0.68826 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00087837 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000008 ITry= 1 IFail=0 DXMaxC= 3.12D-03 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04057 0.00001 -0.00009 0.00014 0.00005 2.04062 R2 2.04072 -0.00000 -0.00000 0.00000 -0.00000 2.04072 R3 2.51626 -0.00001 0.00004 -0.00007 -0.00003 2.51623 R4 2.06307 0.00006 -0.00016 0.00026 0.00011 2.06318 R5 2.83558 0.00004 -0.00007 0.00012 0.00004 2.83562 R6 2.09681 -0.00006 0.00019 -0.00033 -0.00013 2.09668 R7 2.10023 -0.00001 0.00009 -0.00014 -0.00005 2.10018 R8 2.90101 -0.00001 0.00012 -0.00018 -0.00005 2.90095 R9 2.10171 -0.00003 0.00018 -0.00030 -0.00012 2.10158 R10 2.10141 -0.00003 0.00018 -0.00028 -0.00010 2.10130 R11 2.83402 0.00005 -0.00024 0.00038 0.00014 2.83416 R12 2.06893 -0.00005 0.00024 -0.00039 -0.00015 2.06878 R13 2.51562 0.00002 -0.00000 0.00001 0.00001 2.51563 R14 2.03905 0.00002 -0.00009 0.00015 0.00006 2.03910 R15 2.04158 -0.00001 0.00004 -0.00006 -0.00003 2.04155 A1 1.96990 -0.00002 0.00054 -0.00083 -0.00029 1.96961 A2 2.16304 -0.00000 -0.00018 0.00026 0.00008 2.16312 A3 2.15025 0.00002 -0.00037 0.00057 0.00020 2.15045 A4 2.11982 -0.00001 0.00020 -0.00033 -0.00013 2.11970 A5 2.15841 -0.00003 -0.00000 -0.00002 -0.00003 2.15838 A6 2.00484 0.00004 -0.00021 0.00037 0.00016 2.00500 A7 1.94173 -0.00005 0.00045 -0.00077 -0.00032 1.94141 A8 1.89966 0.00002 -0.00024 0.00039 0.00015 1.89981 A9 1.94611 0.00005 -0.00026 0.00046 0.00019 1.94630 A10 1.84155 0.00002 -0.00003 0.00008 0.00005 1.84160 A11 1.91198 -0.00000 -0.00011 0.00014 0.00002 1.91200 A12 1.91994 -0.00004 0.00021 -0.00031 -0.00010 1.91984 A13 1.90195 0.00000 -0.00014 0.00021 0.00007 1.90201 A14 1.91375 -0.00001 0.00002 -0.00001 0.00001 1.91376 A15 2.00728 -0.00002 0.00025 -0.00043 -0.00018 2.00711 A16 1.84096 0.00000 0.00008 -0.00009 -0.00001 1.84094 A17 1.90009 0.00001 -0.00007 0.00017 0.00010 1.90019 A18 1.89251 0.00001 -0.00015 0.00018 0.00003 1.89254 A19 1.97185 0.00001 -0.00020 0.00032 0.00012 1.97197 A20 2.20857 -0.00004 0.00035 -0.00058 -0.00023 2.20834 A21 2.10275 0.00003 -0.00015 0.00026 0.00011 2.10285 A22 2.17275 0.00000 -0.00008 0.00010 0.00003 2.17277 A23 2.14438 0.00001 -0.00033 0.00050 0.00018 2.14456 A24 1.96606 -0.00002 0.00040 -0.00061 -0.00021 1.96585 D1 -3.13865 0.00000 -0.00063 0.00085 0.00022 -3.13843 D2 0.01993 -0.00001 0.00020 -0.00034 -0.00015 0.01978 D3 0.00260 0.00000 -0.00020 0.00038 0.00018 0.00278 D4 -3.12200 -0.00001 0.00062 -0.00081 -0.00019 -3.12219 D5 -0.22043 -0.00000 0.00009 -0.00103 -0.00094 -0.22137 D6 1.80147 0.00001 0.00016 -0.00114 -0.00097 1.80050 D7 -2.36061 0.00000 0.00010 -0.00098 -0.00088 -2.36148 D8 2.93714 -0.00001 0.00086 -0.00214 -0.00128 2.93586 D9 -1.32415 0.00000 0.00093 -0.00225 -0.00132 -1.32547 D10 0.79696 -0.00001 0.00087 -0.00209 -0.00122 0.79574 D11 0.98542 -0.00002 -0.00069 0.00049 -0.00020 0.98522 D12 -1.02150 -0.00002 -0.00072 0.00049 -0.00023 -1.02173 D13 3.12395 -0.00002 -0.00071 0.00057 -0.00015 3.12380 D14 -1.17173 0.00001 -0.00101 0.00106 0.00006 -1.17167 D15 3.10454 0.00001 -0.00103 0.00106 0.00003 3.10456 D16 0.96680 0.00001 -0.00103 0.00114 0.00011 0.96691 D17 3.09472 0.00001 -0.00102 0.00107 0.00004 3.09476 D18 1.08780 0.00001 -0.00105 0.00106 0.00001 1.08781 D19 -1.04994 0.00001 -0.00104 0.00114 0.00010 -1.04984 D20 -3.00258 -0.00000 0.00132 0.00037 0.00169 -3.00089 D21 0.14657 -0.00000 0.00145 0.00030 0.00175 0.14832 D22 -0.86305 -0.00001 0.00126 0.00046 0.00172 -0.86133 D23 2.28609 -0.00001 0.00139 0.00040 0.00179 2.28788 D24 1.13150 0.00001 0.00124 0.00054 0.00178 1.13328 D25 -2.00254 0.00001 0.00137 0.00047 0.00184 -2.00069 D26 -0.00639 0.00000 -0.00014 0.00010 -0.00003 -0.00642 D27 3.13570 0.00000 -0.00013 0.00010 -0.00003 3.13566 D28 -3.13991 0.00000 0.00000 0.00004 0.00004 -3.13987 D29 0.00217 0.00000 0.00001 0.00003 0.00004 0.00221 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003118 0.001800 NO RMS Displacement 0.000878 0.001200 YES Predicted change in Energy=-8.971975D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850231 -0.370488 -0.332659 2 1 0 2.759564 -1.213092 -1.001891 3 1 0 3.868148 -0.025224 -0.228612 4 6 0 1.821710 0.189787 0.300759 5 1 0 1.959698 1.043589 0.967076 6 6 0 0.407069 -0.296457 0.182442 7 1 0 0.298060 -1.015560 -0.655428 8 1 0 0.145514 -0.866858 1.099702 9 6 0 -0.574409 0.868251 -0.009250 10 1 0 -0.268647 1.455516 -0.902792 11 1 0 -0.493695 1.570406 0.849191 12 6 0 -2.011701 0.467518 -0.160658 13 1 0 -2.662276 1.304370 -0.434359 14 6 0 -2.516663 -0.752056 0.011934 15 1 0 -1.936774 -1.620800 0.282778 16 1 0 -3.567106 -0.974175 -0.107963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079849 0.000000 3 H 1.079902 1.799430 0.000000 4 C 1.331534 2.131792 2.124705 0.000000 5 H 2.117067 3.099875 2.492832 1.091786 0.000000 6 C 2.497969 2.788744 3.495940 1.500547 2.195913 7 H 2.652145 2.493603 3.729405 2.165332 3.103813 8 H 3.100571 3.371918 4.041135 2.136456 2.637929 9 C 3.656121 4.053726 4.536819 2.509542 2.721333 10 H 3.658790 4.037493 4.445243 2.724004 2.937961 11 H 4.042979 4.664553 4.767952 2.750997 2.512085 12 C 4.936621 5.128069 5.900851 3.871057 4.168412 13 H 5.762224 6.004669 6.667578 4.678549 4.836804 14 C 5.391465 5.392492 6.430549 4.448817 4.916752 15 H 4.985726 4.885918 6.041895 4.171900 4.769668 16 H 6.449585 6.393977 7.496537 5.528218 5.981024 6 7 8 9 10 6 C 0.000000 7 H 1.109513 0.000000 8 H 1.111366 1.768012 0.000000 9 C 1.535119 2.174279 2.181437 0.000000 10 H 2.168810 2.547265 3.094339 1.112109 0.000000 11 H 2.177409 3.094830 2.532114 1.111962 1.770111 12 C 2.559654 2.789142 2.832427 1.499774 2.136619 13 H 3.516244 3.767564 3.866686 2.174881 2.443713 14 C 2.963926 2.904733 2.878125 2.529465 3.280804 15 H 2.693984 2.498206 2.360448 2.852489 3.694853 16 H 4.041993 3.903965 3.905575 3.515752 4.173126 11 12 13 14 15 11 H 0.000000 12 C 2.130845 0.000000 13 H 2.533974 1.094752 0.000000 14 C 3.191744 1.331216 2.109329 0.000000 15 H 3.547830 2.136193 3.097944 1.079048 0.000000 16 H 4.103278 2.121447 2.473260 1.080344 1.796882 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.31D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.857957 -0.359232 -0.286411 2 1 0 2.782897 -1.246648 -0.897092 3 1 0 3.870479 0.006288 -0.200482 4 6 0 1.817953 0.228703 0.301556 5 1 0 1.940198 1.127743 0.908829 6 6 0 0.410726 -0.283886 0.208795 7 1 0 0.316775 -1.059844 -0.578658 8 1 0 0.150841 -0.794000 1.161359 9 6 0 -0.584937 0.851441 -0.067389 10 1 0 -0.281232 1.380602 -0.997194 11 1 0 -0.519186 1.611505 0.741585 12 6 0 -2.015739 0.421590 -0.199124 13 1 0 -2.675628 1.228817 -0.532908 14 6 0 -2.505496 -0.790218 0.053451 15 1 0 -1.915842 -1.630428 0.386166 16 1 0 -3.552080 -1.034419 -0.056875 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3728327 1.5444135 1.4251940 Leave Link 202 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.920007760 ECS= 2.824299261 EG= 0.287198651 EHC= 0.000480011 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.031985682 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0309292191 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 2.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000076 0.000005 -0.000025 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 2.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.308648387800474E-01 DIIS: error= 9.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.308648387800474E-01 IErMin= 1 ErrMin= 9.18D-05 ErrMax= 9.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.15D-05 MaxDP=2.15D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308637111558312E-01 Delta-E= -0.000001127624 Rises=F Damp=F DIIS: error= 4.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308637111558312E-01 IErMin= 2 ErrMin= 4.05D-05 ErrMax= 4.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.770D+00 0.177D+01 Coeff: -0.770D+00 0.177D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=1.99D-04 DE=-1.13D-06 OVMax= 1.99D-04 Cycle 3 Pass 1 IDiag 3: E= 0.308633704580359E-01 Delta-E= -0.000000340698 Rises=F Damp=F DIIS: error= 6.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308633704580359E-01 IErMin= 3 ErrMin= 6.62D-06 ErrMax= 6.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 5.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D+00-0.101D+01 0.160D+01 Coeff: 0.411D+00-0.101D+01 0.160D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=4.15D-05 DE=-3.41D-07 OVMax= 4.00D-05 Cycle 4 Pass 1 IDiag 3: E= 0.308633605010584E-01 Delta-E= -0.000000009957 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308633605010584E-01 IErMin= 4 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-11 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D+00 0.638D+00-0.114D+01 0.176D+01 Coeff: -0.257D+00 0.638D+00-0.114D+01 0.176D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=1.09D-05 DE=-9.96D-09 OVMax= 1.45D-05 Cycle 5 Pass 1 IDiag 3: E= 0.308633598794756E-01 Delta-E= -0.000000000622 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308633598794756E-01 IErMin= 5 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-12 BMatP= 7.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00-0.253D+00 0.460D+00-0.803D+00 0.149D+01 Coeff: 0.102D+00-0.253D+00 0.460D+00-0.803D+00 0.149D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.77D-06 DE=-6.22D-10 OVMax= 2.49D-06 Cycle 6 Pass 1 IDiag 3: E= 0.308633598627637E-01 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 6.12D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308633598627637E-01 IErMin= 6 ErrMin= 6.12D-08 ErrMax= 6.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 2.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-01 0.993D-01-0.181D+00 0.324D+00-0.744D+00 0.154D+01 Coeff: -0.400D-01 0.993D-01-0.181D+00 0.324D+00-0.744D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=4.97D-07 DE=-1.67D-11 OVMax= 5.06D-07 Cycle 7 Pass 1 IDiag 3: E= 0.308633598617405E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308633598617405E-01 IErMin= 7 ErrMin= 1.40D-08 ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-15 BMatP= 1.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01-0.390D-01 0.709D-01-0.128D+00 0.305D+00-0.796D+00 Coeff-Com: 0.157D+01 Coeff: 0.157D-01-0.390D-01 0.709D-01-0.128D+00 0.305D+00-0.796D+00 Coeff: 0.157D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.19D-07 DE=-1.02D-12 OVMax= 9.86D-08 Cycle 8 Pass 1 IDiag 3: E= 0.308633598617121E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.75D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308633598617121E-01 IErMin= 8 ErrMin= 1.75D-09 ErrMax= 1.75D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-16 BMatP= 7.31D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-02 0.161D-01-0.293D-01 0.527D-01-0.127D+00 0.339D+00 Coeff-Com: -0.763D+00 0.152D+01 Coeff: -0.649D-02 0.161D-01-0.293D-01 0.527D-01-0.127D+00 0.339D+00 Coeff: -0.763D+00 0.152D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.88D-09 MaxDP=1.28D-08 DE=-2.84D-14 OVMax= 1.13D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308633598617E-01 A.U. after 9 cycles NFock= 8 Conv=0.19D-08 -V/T= 1.0006 KE=-5.057475790760D+01 PE=-2.024140368288D+02 EE= 1.159887288772D+02 Leave Link 502 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 2.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 1.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.14035787D-02 1.70735454D-01 4.27863535D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000997 0.000010164 -0.000005095 2 1 -0.000002459 -0.000007617 0.000001119 3 1 -0.000002133 -0.000003187 -0.000001414 4 6 0.000007404 -0.000010438 -0.000008383 5 1 0.000016446 0.000025253 0.000012845 6 6 0.000006498 -0.000051479 0.000008005 7 1 0.000014544 0.000025482 -0.000010279 8 1 -0.000018054 0.000009145 0.000008797 9 6 0.000002452 0.000032227 -0.000005862 10 1 -0.000001610 -0.000012894 -0.000003699 11 1 0.000002479 -0.000012857 0.000006449 12 6 -0.000051218 0.000013979 -0.000011572 13 1 0.000019424 -0.000008992 0.000006143 14 6 0.000002600 -0.000007477 0.000000801 15 1 0.000002331 -0.000004070 0.000002500 16 1 0.000002294 0.000002761 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051479 RMS 0.000014970 Leave Link 716 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029667 RMS 0.000010261 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10261D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -9.78D-08 DEPred=-8.97D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.20D-03 DXMaxT set to 8.15D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00033 0.00237 0.01714 0.01912 Eigenvalues --- 0.03167 0.03190 0.03195 0.03357 0.03742 Eigenvalues --- 0.04308 0.04811 0.05363 0.09414 0.09763 Eigenvalues --- 0.10838 0.12820 0.13091 0.15708 0.15995 Eigenvalues --- 0.16028 0.16045 0.16323 0.21110 0.21640 Eigenvalues --- 0.22216 0.23048 0.29201 0.30225 0.35058 Eigenvalues --- 0.35210 0.35745 0.36009 0.36619 0.36784 Eigenvalues --- 0.36834 0.36896 0.37198 0.39951 0.45854 Eigenvalues --- 0.66626 0.79264 Eigenvalue 1 is 9.48D-05 Eigenvector: D25 D23 D21 D24 D22 1 0.40471 0.40132 0.40065 0.38394 0.38056 D20 D15 D12 D18 D14 1 0.37988 -0.09262 -0.09259 -0.09194 -0.09075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.81213206D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.78D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1061679549D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.25D-11 Info= 0 Equed=N FErr= 8.66D-08 BErr= 8.43D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.62D-11 Info= 0 Equed=N FErr= 1.55D-08 BErr= 8.55D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.46D-10 Info= 0 Equed=N FErr= 7.06D-09 BErr= 8.28D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.01D-10 Info= 0 Equed=N FErr= 3.18D-09 BErr= 6.83D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.48D-10 Info= 0 Equed=N FErr= 3.41D-09 BErr= 8.07D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.18D-08 Info= 0 Equed=N FErr= 1.20D-11 BErr= 5.71D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 9.88D-08 Info= 0 Equed=N FErr= 1.57D-12 BErr= 6.14D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.44D-06 Info= 0 Equed=N FErr= 2.94D-14 BErr= 4.74D-17 Old DIIS coefficients: 3.33864 -2.75247 0.41383 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.66915 -2.00000 0.33085 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00180697 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 6.02D-03 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04062 0.00001 0.00006 -0.00004 0.00002 2.04064 R2 2.04072 -0.00000 -0.00000 -0.00001 -0.00002 2.04070 R3 2.51623 -0.00000 -0.00003 0.00003 0.00001 2.51624 R4 2.06318 0.00003 0.00014 -0.00005 0.00009 2.06326 R5 2.83562 0.00002 0.00006 -0.00002 0.00004 2.83566 R6 2.09668 -0.00001 -0.00017 0.00013 -0.00004 2.09663 R7 2.10018 0.00001 -0.00006 0.00006 0.00001 2.10018 R8 2.90095 0.00002 -0.00006 0.00010 0.00004 2.90099 R9 2.10158 -0.00000 -0.00014 0.00010 -0.00005 2.10153 R10 2.10130 -0.00000 -0.00014 0.00010 -0.00004 2.10126 R11 2.83416 0.00002 0.00017 -0.00009 0.00009 2.83425 R12 2.06878 -0.00002 -0.00019 0.00010 -0.00009 2.06869 R13 2.51563 0.00001 0.00001 -0.00000 0.00001 2.51564 R14 2.03910 0.00001 0.00006 -0.00005 0.00002 2.03912 R15 2.04155 -0.00000 -0.00003 0.00002 -0.00001 2.04154 A1 1.96961 0.00000 -0.00034 0.00031 -0.00003 1.96959 A2 2.16312 -0.00001 0.00010 -0.00012 -0.00002 2.16310 A3 2.15045 0.00001 0.00024 -0.00019 0.00005 2.15050 A4 2.11970 -0.00000 -0.00016 0.00010 -0.00007 2.11963 A5 2.15838 -0.00003 -0.00005 -0.00012 -0.00017 2.15821 A6 2.00500 0.00003 0.00022 0.00002 0.00024 2.00523 A7 1.94141 -0.00002 -0.00043 0.00015 -0.00028 1.94114 A8 1.89981 0.00001 0.00018 -0.00006 0.00012 1.89993 A9 1.94630 0.00001 0.00027 -0.00011 0.00016 1.94646 A10 1.84160 0.00001 0.00010 0.00015 0.00026 1.84186 A11 1.91200 -0.00000 0.00003 -0.00013 -0.00010 1.91190 A12 1.91984 -0.00002 -0.00016 0.00001 -0.00015 1.91968 A13 1.90201 -0.00001 0.00010 -0.00013 -0.00003 1.90199 A14 1.91376 -0.00001 -0.00002 -0.00008 -0.00010 1.91366 A15 2.00711 0.00001 -0.00018 0.00021 0.00002 2.00713 A16 1.84094 0.00001 0.00001 0.00016 0.00018 1.84112 A17 1.90019 -0.00000 0.00004 -0.00009 -0.00005 1.90013 A18 1.89254 -0.00000 0.00007 -0.00008 -0.00001 1.89254 A19 1.97197 -0.00001 0.00011 -0.00017 -0.00006 1.97191 A20 2.20834 -0.00001 -0.00024 0.00020 -0.00005 2.20829 A21 2.10285 0.00001 0.00013 -0.00002 0.00011 2.10296 A22 2.17277 0.00000 0.00004 -0.00003 0.00002 2.17279 A23 2.14456 -0.00000 0.00020 -0.00022 -0.00002 2.14454 A24 1.96585 0.00000 -0.00024 0.00024 -0.00000 1.96585 D1 -3.13843 -0.00000 0.00025 -0.00034 -0.00009 -3.13852 D2 0.01978 -0.00001 -0.00016 0.00003 -0.00013 0.01965 D3 0.00278 0.00000 0.00021 -0.00014 0.00007 0.00285 D4 -3.12219 -0.00000 -0.00019 0.00022 0.00003 -3.12216 D5 -0.22137 -0.00001 -0.00225 -0.00142 -0.00367 -0.22503 D6 1.80050 0.00001 -0.00226 -0.00118 -0.00344 1.79705 D7 -2.36148 0.00000 -0.00217 -0.00128 -0.00345 -2.36493 D8 2.93586 -0.00001 -0.00263 -0.00108 -0.00370 2.93215 D9 -1.32547 0.00000 -0.00264 -0.00084 -0.00348 -1.32894 D10 0.79574 -0.00000 -0.00255 -0.00094 -0.00348 0.79225 D11 0.98522 -0.00001 0.00042 -0.00011 0.00031 0.98553 D12 -1.02173 -0.00001 0.00036 -0.00019 0.00017 -1.02156 D13 3.12380 -0.00001 0.00041 -0.00018 0.00024 3.12404 D14 -1.17167 0.00001 0.00075 -0.00013 0.00063 -1.17104 D15 3.10456 0.00001 0.00070 -0.00021 0.00049 3.10505 D16 0.96691 0.00001 0.00075 -0.00020 0.00055 0.96746 D17 3.09476 0.00000 0.00071 -0.00024 0.00047 3.09523 D18 1.08781 0.00000 0.00065 -0.00033 0.00032 1.08813 D19 -1.04984 0.00000 0.00070 -0.00031 0.00039 -1.04945 D20 -3.00089 -0.00000 -0.00073 0.00011 -0.00061 -3.00150 D21 0.14832 -0.00000 -0.00080 0.00017 -0.00062 0.14770 D22 -0.86133 -0.00000 -0.00070 0.00002 -0.00067 -0.86200 D23 2.28788 -0.00000 -0.00077 0.00008 -0.00068 2.28720 D24 1.13328 0.00001 -0.00062 0.00013 -0.00050 1.13278 D25 -2.00069 0.00001 -0.00070 0.00019 -0.00050 -2.00120 D26 -0.00642 0.00000 0.00009 -0.00004 0.00005 -0.00637 D27 3.13566 -0.00000 0.00008 -0.00006 0.00002 3.13568 D28 -3.13987 0.00000 0.00001 0.00003 0.00004 -3.13983 D29 0.00221 0.00000 0.00001 0.00001 0.00001 0.00222 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006015 0.001800 NO RMS Displacement 0.001807 0.001200 NO Predicted change in Energy=-3.882562D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850567 -0.371588 -0.331608 2 1 0 2.760135 -1.215920 -0.998708 3 1 0 3.868509 -0.026363 -0.227759 4 6 0 1.821755 0.190510 0.299726 5 1 0 1.959573 1.045999 0.963987 6 6 0 0.407137 -0.295890 0.181518 7 1 0 0.298214 -1.014142 -0.657063 8 1 0 0.145871 -0.867070 1.098379 9 6 0 -0.574806 0.868657 -0.008936 10 1 0 -0.269729 1.456483 -0.902312 11 1 0 -0.493814 1.570197 0.849955 12 6 0 -2.012113 0.467609 -0.159826 13 1 0 -2.663078 1.304575 -0.432051 14 6 0 -2.516486 -0.752370 0.011658 15 1 0 -1.936089 -1.621226 0.281090 16 1 0 -3.566923 -0.974733 -0.107782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079860 0.000000 3 H 1.079893 1.799417 0.000000 4 C 1.331537 2.131791 2.124730 0.000000 5 H 2.117071 3.099895 2.492841 1.091832 0.000000 6 C 2.497875 2.788546 3.495890 1.500567 2.196129 7 H 2.652038 2.493690 3.729211 2.165135 3.103562 8 H 3.099314 3.369547 4.040231 2.136565 2.639585 9 C 3.657254 4.055483 4.537840 2.509713 2.720498 10 H 3.661120 4.041176 4.447344 2.724314 2.936215 11 H 4.043700 4.665640 4.768683 2.751027 2.511354 12 C 4.937552 5.129556 5.901723 3.871242 4.167946 13 H 5.763670 6.007099 6.668940 4.678714 4.835771 14 C 5.391483 5.392444 6.430596 4.448858 4.916926 15 H 4.984884 4.884329 6.041181 4.171825 4.770390 16 H 6.449656 6.394028 7.496629 5.528264 5.981154 6 7 8 9 10 6 C 0.000000 7 H 1.109490 0.000000 8 H 1.111369 1.768168 0.000000 9 C 1.535140 2.174204 2.181346 0.000000 10 H 2.168789 2.546899 3.094250 1.112084 0.000000 11 H 2.177339 3.094709 2.532032 1.111941 1.770193 12 C 2.559730 2.789344 2.832197 1.499819 2.136599 13 H 3.516273 3.767802 3.866323 2.174840 2.443837 14 C 2.963916 2.904866 2.877892 2.529480 3.280592 15 H 2.693907 2.498157 2.360354 2.852494 3.694520 16 H 4.041989 3.904171 3.905286 3.515767 4.172957 11 12 13 14 15 11 H 0.000000 12 C 2.130865 0.000000 13 H 2.533732 1.094702 0.000000 14 C 3.191905 1.331220 2.109357 0.000000 15 H 3.548090 2.136216 3.097965 1.079057 0.000000 16 H 4.103404 2.121437 2.473323 1.080338 1.796885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.74D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858371 -0.360039 -0.285109 2 1 0 2.783676 -1.249362 -0.893075 3 1 0 3.870867 0.005618 -0.199576 4 6 0 1.817985 0.229730 0.300348 5 1 0 1.939928 1.130647 0.904978 6 6 0 0.410854 -0.283255 0.207988 7 1 0 0.317086 -1.058840 -0.579821 8 1 0 0.151351 -0.793702 1.160481 9 6 0 -0.585443 0.851703 -0.067544 10 1 0 -0.282512 1.380978 -0.997508 11 1 0 -0.519511 1.611625 0.741520 12 6 0 -2.016198 0.421302 -0.198503 13 1 0 -2.676605 1.228469 -0.531246 14 6 0 -2.505180 -0.790914 0.053641 15 1 0 -1.914886 -1.631066 0.385397 16 1 0 -3.551724 -1.035534 -0.056074 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3732496 1.5443818 1.4248410 Leave Link 202 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.918277909 ECS= 2.824276736 EG= 0.287194796 EHC= 0.000480012 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.030229453 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0291729904 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 2.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 -0.000009 -0.000066 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.308704271077147E-01 DIIS: error= 2.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.308704271077147E-01 IErMin= 1 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.93D-05 MaxDP=7.33D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308652508548164E-01 Delta-E= -0.000005176253 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308652508548164E-01 IErMin= 2 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 1.11D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.888D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.887D+00 0.189D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.87D-05 MaxDP=7.44D-04 DE=-5.18D-06 OVMax= 6.82D-04 Cycle 3 Pass 1 IDiag 3: E= 0.308633625937489E-01 Delta-E= -0.000001888261 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308633625937489E-01 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-09 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.508D+00-0.115D+01 0.164D+01 Coeff: 0.508D+00-0.115D+01 0.164D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.15D-05 MaxDP=1.15D-04 DE=-1.89D-06 OVMax= 1.18D-04 Cycle 4 Pass 1 IDiag 3: E= 0.308633150043818E-01 Delta-E= -0.000000047589 Rises=F Damp=F DIIS: error= 1.69D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308633150043818E-01 IErMin= 4 ErrMin= 1.69D-06 ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 6.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D+00 0.514D+00-0.806D+00 0.152D+01 Coeff: -0.225D+00 0.514D+00-0.806D+00 0.152D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.21D-05 DE=-4.76D-08 OVMax= 2.33D-05 Cycle 5 Pass 1 IDiag 3: E= 0.308633134860372E-01 Delta-E= -0.000000001518 Rises=F Damp=F DIIS: error= 5.52D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308633134860372E-01 IErMin= 5 ErrMin= 5.52D-07 ErrMax= 5.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.932D-01-0.213D+00 0.337D+00-0.807D+00 0.159D+01 Coeff: 0.932D-01-0.213D+00 0.337D+00-0.807D+00 0.159D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=3.70D-06 DE=-1.52D-09 OVMax= 8.57D-06 Cycle 6 Pass 1 IDiag 3: E= 0.308633133614933E-01 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308633133614933E-01 IErMin= 6 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-13 BMatP= 1.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-01 0.883D-01-0.139D+00 0.345D+00-0.826D+00 0.157D+01 Coeff: -0.387D-01 0.883D-01-0.139D+00 0.345D+00-0.826D+00 0.157D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.34D-07 MaxDP=1.02D-06 DE=-1.25D-10 OVMax= 1.82D-06 Cycle 7 Pass 1 IDiag 3: E= 0.308633133551268E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308633133551268E-01 IErMin= 7 ErrMin= 2.48D-08 ErrMax= 2.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-14 BMatP= 8.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.309D-01 0.487D-01-0.122D+00 0.311D+00-0.750D+00 Coeff-Com: 0.153D+01 Coeff: 0.135D-01-0.309D-01 0.487D-01-0.122D+00 0.311D+00-0.750D+00 Coeff: 0.153D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=1.91D-07 DE=-6.37D-12 OVMax= 2.21D-07 Cycle 8 Pass 1 IDiag 3: E= 0.308633133547289E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.67D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308633133547289E-01 IErMin= 8 ErrMin= 8.67D-09 ErrMax= 8.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-15 BMatP= 4.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.621D-02 0.142D-01-0.223D-01 0.563D-01-0.144D+00 0.355D+00 Coeff-Com: -0.854D+00 0.160D+01 Coeff: -0.621D-02 0.142D-01-0.223D-01 0.563D-01-0.144D+00 0.355D+00 Coeff: -0.854D+00 0.160D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.31D-09 MaxDP=6.20D-08 DE=-3.98D-13 OVMax= 5.96D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308633133547E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 1.0006 KE=-5.057481500426D+01 PE=-2.024104142530D+02 EE= 1.159869195802D+02 Leave Link 502 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.16092962D-02 1.70778415D-01 4.26769014D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002008 -0.000002664 -0.000000517 2 1 -0.000001186 -0.000000837 -0.000000019 3 1 -0.000001541 0.000001173 -0.000001268 4 6 0.000000924 0.000005372 0.000004726 5 1 0.000001996 0.000000896 0.000000009 6 6 0.000008273 -0.000014267 0.000004658 7 1 0.000000122 -0.000000551 -0.000007172 8 1 -0.000001767 0.000002388 0.000001881 9 6 -0.000006538 0.000007827 -0.000002359 10 1 0.000000320 -0.000000088 -0.000006130 11 1 -0.000000270 0.000000228 0.000006038 12 6 -0.000008270 -0.000005131 0.000000927 13 1 0.000001711 0.000001731 -0.000000367 14 6 0.000004711 0.000001673 0.000000939 15 1 0.000000528 0.000001131 -0.000000511 16 1 -0.000001020 0.000001118 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014267 RMS 0.000003952 Leave Link 716 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012374 RMS 0.000002578 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25778D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.65D-08 DEPred=-3.88D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.91D-03 DXMaxT set to 8.15D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00009 0.00032 0.00237 0.01714 0.01882 Eigenvalues --- 0.03107 0.03190 0.03197 0.03401 0.03740 Eigenvalues --- 0.04134 0.04683 0.05368 0.09157 0.09760 Eigenvalues --- 0.10755 0.12768 0.13096 0.15499 0.15990 Eigenvalues --- 0.16022 0.16034 0.16318 0.20629 0.21659 Eigenvalues --- 0.22226 0.23109 0.29423 0.30579 0.35075 Eigenvalues --- 0.35238 0.35827 0.35983 0.36618 0.36770 Eigenvalues --- 0.36843 0.36949 0.37263 0.40407 0.45003 Eigenvalues --- 0.66801 0.79343 Eigenvalue 1 is 9.40D-05 Eigenvector: D25 D23 D21 D24 D22 1 0.40474 0.40145 0.40077 0.38432 0.38104 D20 D15 D18 D12 D14 1 0.38035 -0.09416 -0.09317 -0.09313 -0.09225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.86636453D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.65D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4066152457D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.76D-11 Info= 0 Equed=N FErr= 5.59D-08 BErr= 5.64D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.05D-11 Info= 0 Equed=N FErr= 6.39D-08 BErr= 6.01D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.89D-11 Info= 0 Equed=N FErr= 3.14D-08 BErr= 7.45D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.03D-11 Info= 0 Equed=N FErr= 1.03D-08 BErr= 5.70D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.30D-10 Info= 0 Equed=N FErr= 1.24D-10 BErr= 9.24D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 9.73D-10 Info= 0 Equed=N FErr= 7.72D-11 BErr= 6.65D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 7.82D-08 Info= 0 Equed=N FErr= 2.46D-13 BErr= 1.66D-16 DIIS inversion failure, remove point 4. InvSVX: RCond= 5.89D-07 Info= 0 Equed=N FErr= 9.21D-14 BErr= 1.51D-16 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45504 -1.43612 0.98108 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00104927 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 4.83D-03 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04064 0.00000 -0.00004 0.00004 0.00000 2.04064 R2 2.04070 -0.00000 -0.00001 0.00000 -0.00001 2.04070 R3 2.51624 0.00000 0.00003 -0.00002 0.00001 2.51625 R4 2.06326 0.00000 -0.00006 0.00006 -0.00000 2.06326 R5 2.83566 0.00000 -0.00003 0.00004 0.00001 2.83567 R6 2.09663 0.00001 0.00011 -0.00008 0.00003 2.09666 R7 2.10018 0.00000 0.00005 -0.00005 -0.00000 2.10018 R8 2.90099 0.00001 0.00007 -0.00000 0.00007 2.90106 R9 2.10153 0.00000 0.00010 -0.00006 0.00003 2.10157 R10 2.10126 0.00000 0.00008 -0.00007 0.00002 2.10128 R11 2.83425 0.00000 -0.00010 0.00009 -0.00001 2.83424 R12 2.06869 0.00000 0.00011 -0.00010 0.00001 2.06870 R13 2.51564 -0.00001 -0.00000 -0.00001 -0.00002 2.51562 R14 2.03912 -0.00000 -0.00005 0.00004 -0.00001 2.03911 R15 2.04154 0.00000 0.00002 -0.00001 0.00001 2.04155 A1 1.96959 0.00000 0.00027 -0.00025 0.00002 1.96960 A2 2.16310 -0.00000 -0.00009 0.00008 -0.00001 2.16308 A3 2.15050 0.00000 -0.00018 0.00018 -0.00000 2.15050 A4 2.11963 0.00000 0.00009 -0.00009 0.00000 2.11964 A5 2.15821 -0.00001 -0.00005 -0.00001 -0.00006 2.15815 A6 2.00523 0.00001 -0.00004 0.00011 0.00006 2.00530 A7 1.94114 -0.00000 0.00019 -0.00022 -0.00003 1.94110 A8 1.89993 0.00000 -0.00009 0.00011 0.00002 1.89995 A9 1.94646 0.00000 -0.00011 0.00012 0.00001 1.94646 A10 1.84186 0.00000 0.00007 0.00001 0.00007 1.84193 A11 1.91190 -0.00000 -0.00007 0.00006 -0.00001 1.91188 A12 1.91968 -0.00000 0.00003 -0.00009 -0.00005 1.91963 A13 1.90199 -0.00000 -0.00008 0.00009 0.00001 1.90200 A14 1.91366 -0.00000 -0.00005 0.00000 -0.00005 1.91361 A15 2.00713 0.00000 0.00019 -0.00014 0.00004 2.00717 A16 1.84112 0.00000 0.00009 -0.00002 0.00007 1.84120 A17 1.90013 -0.00000 -0.00012 0.00004 -0.00008 1.90005 A18 1.89254 -0.00000 -0.00003 0.00004 0.00001 1.89255 A19 1.97191 -0.00000 -0.00015 0.00010 -0.00005 1.97186 A20 2.20829 -0.00000 0.00020 -0.00018 0.00002 2.20831 A21 2.10296 0.00000 -0.00006 0.00008 0.00003 2.10299 A22 2.17279 -0.00000 -0.00002 0.00002 0.00001 2.17280 A23 2.14454 -0.00000 -0.00018 0.00016 -0.00002 2.14452 A24 1.96585 0.00000 0.00020 -0.00018 0.00002 1.96587 D1 -3.13852 0.00000 -0.00026 0.00031 0.00005 -3.13847 D2 0.01965 -0.00000 0.00009 -0.00013 -0.00004 0.01961 D3 0.00285 -0.00000 -0.00014 0.00007 -0.00007 0.00278 D4 -3.12216 -0.00000 0.00020 -0.00037 -0.00017 -3.12233 D5 -0.22503 -0.00000 -0.00075 0.00033 -0.00042 -0.22546 D6 1.79705 0.00000 -0.00061 0.00028 -0.00034 1.79671 D7 -2.36493 0.00000 -0.00071 0.00032 -0.00038 -2.36532 D8 2.93215 -0.00000 -0.00042 -0.00009 -0.00051 2.93164 D9 -1.32894 0.00000 -0.00029 -0.00014 -0.00043 -1.32937 D10 0.79225 -0.00000 -0.00038 -0.00009 -0.00047 0.79178 D11 0.98553 0.00000 0.00034 0.00021 0.00055 0.98608 D12 -1.02156 -0.00000 0.00030 0.00018 0.00049 -1.02108 D13 3.12404 -0.00000 0.00025 0.00023 0.00048 3.12452 D14 -1.17104 0.00000 0.00023 0.00037 0.00060 -1.17044 D15 3.10505 0.00000 0.00019 0.00034 0.00053 3.10558 D16 0.96746 0.00000 0.00014 0.00039 0.00053 0.96799 D17 3.09523 0.00000 0.00017 0.00038 0.00055 3.09578 D18 1.08813 -0.00000 0.00014 0.00035 0.00048 1.08862 D19 -1.04945 -0.00000 0.00008 0.00040 0.00048 -1.04897 D20 -3.00150 -0.00000 -0.00193 -0.00022 -0.00215 -3.00366 D21 0.14770 -0.00000 -0.00200 -0.00031 -0.00231 0.14539 D22 -0.86200 -0.00000 -0.00200 -0.00018 -0.00217 -0.86418 D23 2.28720 -0.00000 -0.00207 -0.00026 -0.00233 2.28487 D24 1.13278 0.00000 -0.00197 -0.00015 -0.00212 1.13066 D25 -2.00120 0.00000 -0.00204 -0.00024 -0.00228 -2.00348 D26 -0.00637 -0.00000 0.00005 0.00004 0.00009 -0.00627 D27 3.13568 0.00000 0.00004 0.00010 0.00014 3.13582 D28 -3.13983 -0.00000 -0.00002 -0.00005 -0.00007 -3.13990 D29 0.00222 0.00000 -0.00003 0.00000 -0.00003 0.00220 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004827 0.001800 NO RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-1.528385D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850553 -0.371914 -0.331264 2 1 0 2.760063 -1.216750 -0.997721 3 1 0 3.868493 -0.026591 -0.227765 4 6 0 1.821765 0.190718 0.299644 5 1 0 1.959617 1.046733 0.963216 6 6 0 0.407135 -0.295737 0.181706 7 1 0 0.298187 -1.014265 -0.656656 8 1 0 0.145899 -0.866555 1.098799 9 6 0 -0.574862 0.868753 -0.009099 10 1 0 -0.270194 1.455946 -0.903053 11 1 0 -0.493423 1.570835 0.849319 12 6 0 -2.012265 0.467730 -0.159102 13 1 0 -2.663573 1.305028 -0.429496 14 6 0 -2.516305 -0.752570 0.011004 15 1 0 -1.935540 -1.621756 0.278552 16 1 0 -3.566828 -0.974880 -0.107815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079861 0.000000 3 H 1.079890 1.799424 0.000000 4 C 1.331543 2.131789 2.124731 0.000000 5 H 2.117075 3.099894 2.492843 1.091830 0.000000 6 C 2.497845 2.788473 3.495870 1.500575 2.196175 7 H 2.651992 2.493623 3.729146 2.165128 3.103554 8 H 3.099178 3.369256 4.040175 2.136586 2.639816 9 C 3.657391 4.055665 4.537936 2.509756 2.720415 10 H 3.661567 4.041623 4.447770 2.724623 2.936405 11 H 4.043541 4.665550 4.768458 2.750811 2.510988 12 C 4.937777 5.129899 5.901897 3.871300 4.167816 13 H 5.764318 6.008167 6.669467 4.678844 4.835313 14 C 5.391216 5.391943 6.430374 4.448815 4.917121 15 H 4.984041 4.882785 6.040505 4.171671 4.770938 16 H 6.449518 6.393746 7.496509 5.528253 5.981273 6 7 8 9 10 6 C 0.000000 7 H 1.109505 0.000000 8 H 1.111367 1.768229 0.000000 9 C 1.535175 2.174236 2.181337 0.000000 10 H 2.168841 2.546705 3.094278 1.112102 0.000000 11 H 2.177339 3.094729 2.532162 1.111950 1.770265 12 C 2.559791 2.789634 2.832015 1.499816 2.136550 13 H 3.516428 3.768653 3.865824 2.174806 2.444442 14 C 2.963839 2.904414 2.878129 2.529485 3.279948 15 H 2.693665 2.496637 2.361255 2.852511 3.693483 16 H 4.041961 3.903988 3.905381 3.515763 4.172424 11 12 13 14 15 11 H 0.000000 12 C 2.130877 0.000000 13 H 2.532898 1.094707 0.000000 14 C 3.192654 1.331211 2.109369 0.000000 15 H 3.549382 2.136207 3.097972 1.079053 0.000000 16 H 4.103973 2.121420 2.473324 1.080342 1.796894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.38D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858361 -0.360370 -0.284768 2 1 0 2.783613 -1.250427 -0.891656 3 1 0 3.870848 0.005435 -0.199805 4 6 0 1.818003 0.230125 0.300018 5 1 0 1.939976 1.131795 0.903515 6 6 0 0.410874 -0.282989 0.208232 7 1 0 0.317072 -1.059190 -0.578988 8 1 0 0.151463 -0.792644 1.161173 9 6 0 -0.585530 0.851727 -0.068102 10 1 0 -0.283063 1.379921 -0.998853 11 1 0 -0.519141 1.612527 0.740112 12 6 0 -2.016379 0.421299 -0.197913 13 1 0 -2.677191 1.228746 -0.529182 14 6 0 -2.504957 -0.791233 0.053446 15 1 0 -1.914229 -1.631669 0.383694 16 1 0 -3.551588 -1.035846 -0.055490 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3721461 1.5444619 1.4247865 Leave Link 202 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.918149909 ECS= 2.824240689 EG= 0.287192981 EHC= 0.000479999 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.030063578 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0290071154 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 2.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000198 -0.000011 -0.000019 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.308659323277993E-01 DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.308659323277993E-01 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-07 BMatP= 4.00D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.21D-05 MaxDP=3.77D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308640413531691E-01 Delta-E= -0.000001890975 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308640413531691E-01 IErMin= 2 ErrMin= 7.06D-05 ErrMax= 7.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-08 BMatP= 4.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.894D+00 0.189D+01 Coeff: -0.894D+00 0.189D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.23D-05 MaxDP=3.82D-04 DE=-1.89D-06 OVMax= 3.38D-04 Cycle 3 Pass 1 IDiag 3: E= 0.308633337766935E-01 Delta-E= -0.000000707576 Rises=F Damp=F DIIS: error= 8.87D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308633337766935E-01 IErMin= 3 ErrMin= 8.87D-06 ErrMax= 8.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 9.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.525D+00-0.119D+01 0.166D+01 Coeff: 0.525D+00-0.119D+01 0.166D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=6.31D-05 DE=-7.08D-07 OVMax= 8.80D-05 Cycle 4 Pass 1 IDiag 3: E= 0.308633129194789E-01 Delta-E= -0.000000020857 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308633129194789E-01 IErMin= 4 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 2.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D+00 0.604D+00-0.933D+00 0.159D+01 Coeff: -0.265D+00 0.604D+00-0.933D+00 0.159D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=8.63D-06 DE=-2.09D-08 OVMax= 1.55D-05 Cycle 5 Pass 1 IDiag 3: E= 0.308633121725563E-01 Delta-E= -0.000000000747 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308633121725563E-01 IErMin= 5 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 1.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D+00-0.242D+00 0.378D+00-0.796D+00 0.155D+01 Coeff: 0.106D+00-0.242D+00 0.378D+00-0.796D+00 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.44D-07 MaxDP=2.86D-06 DE=-7.47D-10 OVMax= 3.97D-06 Cycle 6 Pass 1 IDiag 3: E= 0.308633121296964E-01 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 9.20D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308633121296964E-01 IErMin= 6 ErrMin= 9.20D-08 ErrMax= 9.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 5.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.101D+00-0.158D+00 0.340D+00-0.787D+00 0.155D+01 Coeff: -0.443D-01 0.101D+00-0.158D+00 0.340D+00-0.787D+00 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.05D-08 MaxDP=6.91D-07 DE=-4.29D-11 OVMax= 6.99D-07 Cycle 7 Pass 1 IDiag 3: E= 0.308633121278206E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308633121278206E-01 IErMin= 7 ErrMin= 1.81D-08 ErrMax= 1.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 2.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-01-0.346D-01 0.540D-01-0.117D+00 0.283D+00-0.700D+00 Coeff-Com: 0.150D+01 Coeff: 0.152D-01-0.346D-01 0.540D-01-0.117D+00 0.283D+00-0.700D+00 Coeff: 0.150D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.30D-07 DE=-1.88D-12 OVMax= 1.12D-07 Cycle 8 Pass 1 IDiag 3: E= 0.308633121277069E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.55D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.308633121277069E-01 IErMin= 8 ErrMin= 1.55D-09 ErrMax= 1.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-16 BMatP= 1.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.109D-01-0.170D-01 0.371D-01-0.904D-01 0.231D+00 Coeff-Com: -0.568D+00 0.140D+01 Coeff: -0.479D-02 0.109D-01-0.170D-01 0.371D-01-0.904D-01 0.231D+00 Coeff: -0.568D+00 0.140D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.58D-09 MaxDP=9.24D-09 DE=-1.14D-13 OVMax= 8.91D-09 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308633121277E-01 A.U. after 9 cycles NFock= 8 Conv=0.16D-08 -V/T= 1.0006 KE=-5.057480603725D+01 PE=-2.024101385276D+02 EE= 1.159868007616D+02 Leave Link 502 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.16516416D-02 1.70915565D-01 4.24782015D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002668 0.000005050 -0.000003311 2 1 0.000000649 -0.000001469 0.000002073 3 1 0.000000402 -0.000002287 0.000002466 4 6 -0.000001447 0.000001692 -0.000006407 5 1 -0.000000410 -0.000001942 0.000001734 6 6 -0.000002261 0.000004295 0.000000304 7 1 0.000000097 0.000002995 0.000002357 8 1 -0.000000251 0.000000159 -0.000000420 9 6 0.000007890 -0.000002072 0.000001375 10 1 0.000000651 -0.000002232 0.000003296 11 1 0.000001371 -0.000001605 -0.000002014 12 6 0.000000552 0.000004125 -0.000003456 13 1 -0.000000111 -0.000000524 0.000001126 14 6 -0.000003886 -0.000004599 -0.000001583 15 1 -0.000000665 -0.000001273 0.000001223 16 1 0.000000087 -0.000000311 0.000001234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007890 RMS 0.000002587 Leave Link 716 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010358 RMS 0.000002200 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22003D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.23D-09 DEPred=-1.53D-09 R= 8.03D-01 Trust test= 8.03D-01 RLast= 5.79D-03 DXMaxT set to 8.15D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00031 0.00238 0.01726 0.01993 Eigenvalues --- 0.02969 0.03190 0.03209 0.03620 0.03775 Eigenvalues --- 0.04051 0.04626 0.05391 0.08960 0.09782 Eigenvalues --- 0.10511 0.12924 0.13100 0.15420 0.15975 Eigenvalues --- 0.16015 0.16037 0.16275 0.20284 0.21780 Eigenvalues --- 0.22353 0.23112 0.29527 0.31613 0.35016 Eigenvalues --- 0.35203 0.35826 0.36067 0.36623 0.36741 Eigenvalues --- 0.36841 0.36923 0.37276 0.40303 0.44686 Eigenvalues --- 0.67300 0.79395 Eigenvalue 1 is 9.86D-05 Eigenvector: D25 D23 D21 D24 D22 1 0.40418 0.40162 0.40065 0.38441 0.38184 D20 D15 D12 D18 D14 1 0.38087 -0.09344 -0.09206 -0.09192 -0.09183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.18359357D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.23D-09 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2800853711D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.77D-11 Info= 0 Equed=N FErr= 4.92D-08 BErr= 6.11D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.54D-11 Info= 0 Equed=N FErr= 1.98D-08 BErr= 7.95D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.03D-11 Info= 0 Equed=N FErr= 1.67D-08 BErr= 9.50D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.34D-10 Info= 0 Equed=N FErr= 1.78D-10 BErr= 7.57D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.39D-10 Info= 0 Equed=N FErr= 4.61D-11 BErr= 6.42D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 7.78D-09 Info= 0 Equed=N FErr= 1.19D-12 BErr= 7.27D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 7.46D-08 Info= 0 Equed=N FErr= 1.67D-13 BErr= 8.75D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 2.57D-06 Info= 0 Equed=N FErr= 2.41D-15 BErr= 1.02D-16 RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56464 0.51519 -0.07984 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039046 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.81D-03 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04064 -0.00000 0.00000 -0.00000 -0.00000 2.04064 R2 2.04070 -0.00000 0.00000 -0.00000 0.00000 2.04070 R3 2.51625 -0.00000 -0.00000 0.00000 -0.00000 2.51625 R4 2.06326 -0.00000 0.00001 -0.00001 0.00000 2.06326 R5 2.83567 -0.00000 -0.00000 -0.00000 -0.00001 2.83567 R6 2.09666 -0.00000 -0.00002 0.00001 -0.00001 2.09665 R7 2.10018 -0.00000 0.00000 -0.00000 0.00000 2.10018 R8 2.90106 -0.00001 -0.00003 -0.00000 -0.00003 2.90103 R9 2.10157 -0.00000 -0.00002 0.00000 -0.00001 2.10155 R10 2.10128 -0.00000 -0.00001 0.00001 -0.00001 2.10128 R11 2.83424 0.00000 0.00001 0.00000 0.00001 2.83426 R12 2.06870 -0.00000 -0.00001 0.00001 -0.00001 2.06869 R13 2.51562 0.00001 0.00001 0.00000 0.00001 2.51563 R14 2.03911 0.00000 0.00001 -0.00000 0.00000 2.03912 R15 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 A1 1.96960 -0.00000 -0.00001 0.00001 0.00000 1.96961 A2 2.16308 0.00000 0.00000 -0.00000 0.00000 2.16308 A3 2.15050 0.00000 0.00000 -0.00001 -0.00000 2.15050 A4 2.11964 0.00000 -0.00001 0.00001 -0.00000 2.11964 A5 2.15815 0.00000 0.00001 -0.00001 0.00001 2.15815 A6 2.00530 -0.00000 -0.00001 0.00000 -0.00001 2.00529 A7 1.94110 0.00000 -0.00001 0.00001 0.00000 1.94110 A8 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A9 1.94646 -0.00000 0.00001 -0.00001 -0.00000 1.94646 A10 1.84193 -0.00000 -0.00001 0.00001 -0.00000 1.84193 A11 1.91188 0.00000 -0.00000 -0.00001 -0.00001 1.91187 A12 1.91963 0.00000 0.00001 0.00000 0.00001 1.91964 A13 1.90200 -0.00000 -0.00001 -0.00001 -0.00002 1.90198 A14 1.91361 -0.00000 0.00001 -0.00001 0.00001 1.91362 A15 2.00717 0.00000 -0.00002 0.00001 -0.00001 2.00716 A16 1.84120 0.00000 -0.00002 0.00001 -0.00001 1.84119 A17 1.90005 0.00000 0.00003 -0.00000 0.00003 1.90008 A18 1.89255 0.00000 -0.00000 0.00000 -0.00000 1.89254 A19 1.97186 -0.00000 0.00002 -0.00001 0.00001 1.97187 A20 2.20831 0.00000 -0.00001 0.00001 -0.00001 2.20831 A21 2.10299 -0.00000 -0.00000 -0.00000 -0.00000 2.10299 A22 2.17280 0.00000 -0.00000 -0.00000 -0.00000 2.17280 A23 2.14452 -0.00000 0.00001 -0.00001 0.00000 2.14452 A24 1.96587 -0.00000 -0.00001 0.00001 -0.00000 1.96587 D1 -3.13847 -0.00000 -0.00003 -0.00005 -0.00008 -3.13855 D2 0.01961 -0.00000 0.00001 -0.00001 0.00000 0.01961 D3 0.00278 0.00000 0.00004 -0.00001 0.00003 0.00281 D4 -3.12233 0.00000 0.00008 0.00003 0.00011 -3.12222 D5 -0.22546 -0.00000 -0.00011 -0.00003 -0.00014 -0.22560 D6 1.79671 -0.00000 -0.00013 -0.00001 -0.00014 1.79658 D7 -2.36532 -0.00000 -0.00011 -0.00002 -0.00013 -2.36545 D8 2.93164 0.00000 -0.00007 0.00001 -0.00006 2.93158 D9 -1.32937 0.00000 -0.00009 0.00003 -0.00006 -1.32944 D10 0.79178 0.00000 -0.00007 0.00002 -0.00005 0.79173 D11 0.98608 -0.00000 -0.00022 -0.00001 -0.00023 0.98586 D12 -1.02108 0.00000 -0.00020 -0.00001 -0.00021 -1.02129 D13 3.12452 -0.00000 -0.00019 -0.00001 -0.00021 3.12431 D14 -1.17044 -0.00000 -0.00021 -0.00001 -0.00022 -1.17066 D15 3.10558 0.00000 -0.00019 -0.00001 -0.00021 3.10538 D16 0.96799 0.00000 -0.00019 -0.00001 -0.00020 0.96779 D17 3.09578 -0.00000 -0.00020 -0.00002 -0.00022 3.09556 D18 1.08862 0.00000 -0.00018 -0.00002 -0.00020 1.08841 D19 -1.04897 -0.00000 -0.00018 -0.00002 -0.00020 -1.04917 D20 -3.00366 -0.00000 0.00089 -0.00001 0.00088 -3.00278 D21 0.14539 0.00000 0.00096 0.00000 0.00096 0.14635 D22 -0.86418 -0.00000 0.00089 -0.00002 0.00087 -0.86331 D23 2.28487 0.00000 0.00096 -0.00001 0.00095 2.28582 D24 1.13066 -0.00000 0.00088 -0.00001 0.00088 1.13154 D25 -2.00348 0.00000 0.00095 0.00001 0.00096 -2.00252 D26 -0.00627 0.00000 -0.00004 -0.00000 -0.00004 -0.00631 D27 3.13582 -0.00000 -0.00006 -0.00002 -0.00008 3.13575 D28 -3.13990 0.00000 0.00004 0.00001 0.00005 -3.13985 D29 0.00220 -0.00000 0.00001 -0.00000 0.00001 0.00221 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-1.274706D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850587 -0.371849 -0.331339 2 1 0 2.760138 -1.216624 -0.997878 3 1 0 3.868529 -0.026577 -0.227693 4 6 0 1.821765 0.190703 0.299582 5 1 0 1.959586 1.046614 0.963296 6 6 0 0.407150 -0.295762 0.181553 7 1 0 0.298210 -1.014103 -0.656962 8 1 0 0.145937 -0.866792 1.098521 9 6 0 -0.574867 0.868736 -0.009000 10 1 0 -0.270069 1.456246 -0.902691 11 1 0 -0.493599 1.570527 0.849668 12 6 0 -2.012231 0.467678 -0.159353 13 1 0 -2.663417 1.304852 -0.430415 14 6 0 -2.516381 -0.752511 0.011257 15 1 0 -1.935744 -1.621568 0.279511 16 1 0 -3.566872 -0.974845 -0.107788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079861 0.000000 3 H 1.079890 1.799424 0.000000 4 C 1.331541 2.131787 2.124729 0.000000 5 H 2.117074 3.099893 2.492841 1.091832 0.000000 6 C 2.497845 2.788477 3.495867 1.500571 2.196169 7 H 2.652008 2.493658 3.729163 2.165122 3.103541 8 H 3.099128 3.369172 4.040111 2.136585 2.639836 9 C 3.657415 4.055720 4.537970 2.509740 2.720377 10 H 3.661539 4.041714 4.447738 2.724487 2.936166 11 H 4.043659 4.665667 4.768606 2.750894 2.511078 12 C 4.937751 5.129865 5.901889 3.871287 4.167834 13 H 5.764146 6.007896 6.669342 4.678791 4.835419 14 C 5.391346 5.392162 6.430486 4.448853 4.917064 15 H 4.984365 4.883340 6.040764 4.171762 4.770781 16 H 6.449601 6.393886 7.496584 5.528278 5.981243 6 7 8 9 10 6 C 0.000000 7 H 1.109500 0.000000 8 H 1.111368 1.768223 0.000000 9 C 1.535161 2.174212 2.181333 0.000000 10 H 2.168811 2.546752 3.094255 1.112095 0.000000 11 H 2.177329 3.094707 2.532086 1.111947 1.770251 12 C 2.559778 2.789521 2.832093 1.499823 2.136573 13 H 3.516369 3.768303 3.866026 2.174818 2.444194 14 C 2.963891 2.904629 2.878045 2.529492 3.280217 15 H 2.693790 2.497307 2.360902 2.852514 3.693916 16 H 4.041995 3.904099 3.905357 3.515771 4.172648 11 12 13 14 15 11 H 0.000000 12 C 2.130879 0.000000 13 H 2.533241 1.094704 0.000000 14 C 3.192348 1.331216 2.109368 0.000000 15 H 3.548849 2.136212 3.097973 1.079055 0.000000 16 H 4.103736 2.121425 2.473325 1.080341 1.796894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.11D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858398 -0.360293 -0.284815 2 1 0 2.783697 -1.250204 -0.891922 3 1 0 3.870887 0.005452 -0.199626 4 6 0 1.817999 0.230046 0.300053 5 1 0 1.939935 1.131531 0.903834 6 6 0 0.410882 -0.283058 0.208069 7 1 0 0.317098 -1.058967 -0.579433 8 1 0 0.151473 -0.793070 1.160819 9 6 0 -0.585526 0.851732 -0.067869 10 1 0 -0.282910 1.380396 -0.998295 11 1 0 -0.519318 1.612136 0.740727 12 6 0 -2.016335 0.421277 -0.198123 13 1 0 -2.677005 1.228610 -0.529944 14 6 0 -2.505043 -0.791145 0.053542 15 1 0 -1.914465 -1.631459 0.384374 16 1 0 -3.551640 -1.035772 -0.055678 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3727101 1.5444207 1.4247790 Leave Link 202 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.918026754 ECS= 2.824250613 EG= 0.287193433 EHC= 0.000480003 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.029950803 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0288943399 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 2.6 elap: 0.2 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000062 0.000004 0.000004 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 2.7 elap: 0.2 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.308636595993619E-01 DIIS: error= 4.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.308636595993619E-01 IErMin= 1 ErrMin= 4.89D-05 ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 5.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.54D-05 MaxDP=1.38D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308634045656504E-01 Delta-E= -0.000000255034 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308634045656504E-01 IErMin= 2 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 5.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D+00 0.186D+01 Coeff: -0.859D+00 0.186D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=1.37D-04 DE=-2.55D-07 OVMax= 1.22D-04 Cycle 3 Pass 1 IDiag 3: E= 0.308633139141818E-01 Delta-E= -0.000000090651 Rises=F Damp=F DIIS: error= 3.60D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.308633139141818E-01 IErMin= 3 ErrMin= 3.60D-06 ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-10 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D+00-0.115D+01 0.165D+01 Coeff: 0.499D+00-0.115D+01 0.165D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=2.45D-05 DE=-9.07D-08 OVMax= 2.91D-05 Cycle 4 Pass 1 IDiag 3: E= 0.308633110840901E-01 Delta-E= -0.000000002830 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.308633110840901E-01 IErMin= 4 ErrMin= 5.21D-07 ErrMax= 5.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 3.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D+00 0.596D+00-0.963D+00 0.162D+01 Coeff: -0.255D+00 0.596D+00-0.963D+00 0.162D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.78D-07 MaxDP=3.93D-06 DE=-2.83D-09 OVMax= 6.06D-06 Cycle 5 Pass 1 IDiag 3: E= 0.308633109604841E-01 Delta-E= -0.000000000124 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.308633109604841E-01 IErMin= 5 ErrMin= 1.44D-07 ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-13 BMatP= 1.64D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.965D-01-0.225D+00 0.369D+00-0.748D+00 0.151D+01 Coeff: 0.965D-01-0.225D+00 0.369D+00-0.748D+00 0.151D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=1.06D-06 DE=-1.24D-10 OVMax= 1.17D-06 Cycle 6 Pass 1 IDiag 3: E= 0.308633109550271E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.88D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.308633109550271E-01 IErMin= 6 ErrMin= 3.88D-08 ErrMax= 3.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-14 BMatP= 7.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-01 0.992D-01-0.162D+00 0.339D+00-0.823D+00 0.159D+01 Coeff: -0.425D-01 0.992D-01-0.162D+00 0.339D+00-0.823D+00 0.159D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.80D-08 MaxDP=2.92D-07 DE=-5.46D-12 OVMax= 2.69D-07 Cycle 7 Pass 1 IDiag 3: E= 0.308633109546292E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.47D-09 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.308633109546292E-01 IErMin= 7 ErrMin= 7.47D-09 ErrMax= 7.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-15 BMatP= 3.89D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-01-0.377D-01 0.616D-01-0.130D+00 0.330D+00-0.782D+00 Coeff-Com: 0.154D+01 Coeff: 0.162D-01-0.377D-01 0.616D-01-0.130D+00 0.330D+00-0.782D+00 Coeff: 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=5.66D-08 DE=-3.98D-13 OVMax= 4.86D-08 Cycle 8 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308633109546E-01 A.U. after 8 cycles NFock= 7 Conv=0.55D-08 -V/T= 1.0006 KE=-5.057481284386D+01 PE=-2.024098880718D+02 EE= 1.159866698867D+02 Leave Link 502 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.16459621D-02 1.70854287D-01 4.25793709D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000153 -0.000000031 0.000000675 2 1 0.000000291 0.000000017 -0.000000251 3 1 0.000000027 -0.000000085 -0.000000412 4 6 0.000000179 0.000000599 0.000000651 5 1 -0.000000261 -0.000000551 -0.000000442 6 6 -0.000000165 -0.000000436 0.000000206 7 1 -0.000000197 -0.000000332 -0.000000005 8 1 0.000000397 0.000000115 -0.000000377 9 6 -0.000000620 0.000000426 -0.000000216 10 1 -0.000000279 -0.000000101 0.000000165 11 1 -0.000000315 -0.000000053 -0.000000160 12 6 0.000000690 -0.000000154 0.000000345 13 1 0.000000066 0.000000005 -0.000000118 14 6 0.000000486 0.000001033 0.000000123 15 1 -0.000000162 -0.000000176 -0.000000130 16 1 0.000000014 -0.000000277 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001033 RMS 0.000000350 Leave Link 716 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001181 RMS 0.000000262 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26210D-06 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.17D-09 DEPred=-1.27D-09 R= 9.20D-01 Trust test= 9.20D-01 RLast= 2.36D-03 DXMaxT set to 8.15D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00031 0.00238 0.01734 0.01999 Eigenvalues --- 0.02971 0.03190 0.03212 0.03725 0.03939 Eigenvalues --- 0.04095 0.04616 0.05418 0.09159 0.09832 Eigenvalues --- 0.10881 0.12849 0.13079 0.15392 0.15945 Eigenvalues --- 0.16006 0.16032 0.16233 0.19848 0.21462 Eigenvalues --- 0.22195 0.23082 0.29526 0.33151 0.34837 Eigenvalues --- 0.35167 0.35748 0.36059 0.36626 0.36707 Eigenvalues --- 0.36826 0.36950 0.37454 0.39574 0.44448 Eigenvalues --- 0.67973 0.79489 Eigenvalue 1 is 9.60D-05 Eigenvector: D25 D23 D21 D24 D22 1 0.40404 0.40144 0.40049 0.38425 0.38165 D20 D15 D12 D18 D14 1 0.38071 -0.09321 -0.09223 -0.09184 -0.09147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.54095920D-11. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.17D-09 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1380006168D-04 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.15D-11 Info= 0 Equed=N FErr= 7.01D-09 BErr= 8.93D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.29D-11 Info= 0 Equed=N FErr= 6.25D-09 BErr= 9.34D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.68D-11 Info= 0 Equed=N FErr= 8.82D-11 BErr= 7.19D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.30D-10 Info= 0 Equed=N FErr= 1.52D-11 BErr= 6.62D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.81D-10 Info= 0 Equed=N FErr= 1.75D-12 BErr= 3.50D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.37D-10 Info= 0 Equed=N FErr= 1.26D-12 BErr= 1.01D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.21D-08 Info= 0 Equed=N FErr= 8.06D-14 BErr= 1.26D-16 DIIS inversion failure, remove point 4. InvSVX: RCond= 2.48D-07 Info= 0 Equed=N FErr= 2.95D-15 BErr= 7.90D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89878 0.04671 0.05452 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 8.86D-05 DCOld= 1.00D+10 DXMaxT= 8.15D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04064 0.00000 -0.00000 0.00000 0.00000 2.04064 R2 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R3 2.51625 0.00000 -0.00000 0.00000 -0.00000 2.51625 R4 2.06326 -0.00000 -0.00000 -0.00000 -0.00000 2.06326 R5 2.83567 0.00000 -0.00000 0.00000 0.00000 2.83567 R6 2.09665 0.00000 -0.00000 0.00000 0.00000 2.09665 R7 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 R8 2.90103 0.00000 -0.00000 0.00000 0.00000 2.90104 R9 2.10155 -0.00000 -0.00000 -0.00000 -0.00000 2.10155 R10 2.10128 -0.00000 -0.00000 0.00000 -0.00000 2.10128 R11 2.83426 -0.00000 -0.00000 -0.00000 -0.00000 2.83425 R12 2.06869 -0.00000 0.00000 0.00000 0.00000 2.06869 R13 2.51563 -0.00000 -0.00000 -0.00000 -0.00000 2.51563 R14 2.03912 0.00000 0.00000 0.00000 0.00000 2.03912 R15 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 A1 1.96961 -0.00000 -0.00000 -0.00000 -0.00000 1.96960 A2 2.16308 0.00000 0.00000 0.00000 0.00000 2.16308 A3 2.15050 0.00000 0.00000 0.00000 0.00000 2.15050 A4 2.11964 0.00000 -0.00000 0.00000 0.00000 2.11964 A5 2.15815 0.00000 0.00000 -0.00000 0.00000 2.15816 A6 2.00529 -0.00000 -0.00000 0.00000 -0.00000 2.00529 A7 1.94110 0.00000 0.00000 0.00000 0.00000 1.94111 A8 1.89995 -0.00000 -0.00000 -0.00000 -0.00000 1.89995 A9 1.94646 -0.00000 -0.00000 -0.00000 -0.00000 1.94646 A10 1.84193 -0.00000 -0.00000 0.00000 -0.00000 1.84193 A11 1.91187 0.00000 0.00000 -0.00000 0.00000 1.91187 A12 1.91964 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90198 0.00000 0.00000 -0.00000 0.00000 1.90198 A14 1.91362 0.00000 0.00000 0.00000 0.00000 1.91362 A15 2.00716 -0.00000 -0.00000 0.00000 -0.00000 2.00716 A16 1.84119 -0.00000 -0.00000 0.00000 -0.00000 1.84119 A17 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A18 1.89254 -0.00000 -0.00000 -0.00000 -0.00000 1.89254 A19 1.97187 0.00000 0.00000 -0.00000 0.00000 1.97187 A20 2.20831 -0.00000 -0.00000 0.00000 -0.00000 2.20830 A21 2.10299 0.00000 -0.00000 0.00000 0.00000 2.10299 A22 2.17280 0.00000 -0.00000 0.00000 0.00000 2.17280 A23 2.14452 0.00000 0.00000 0.00000 0.00000 2.14452 A24 1.96587 -0.00000 -0.00000 -0.00000 -0.00000 1.96587 D1 -3.13855 0.00000 0.00001 -0.00000 0.00000 -3.13854 D2 0.01961 0.00000 0.00000 -0.00000 0.00000 0.01961 D3 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D4 -3.12222 -0.00000 -0.00000 -0.00000 -0.00001 -3.12223 D5 -0.22560 0.00000 0.00004 -0.00000 0.00004 -0.22556 D6 1.79658 -0.00000 0.00003 0.00000 0.00003 1.79661 D7 -2.36545 0.00000 0.00003 0.00000 0.00003 -2.36541 D8 2.93158 0.00000 0.00003 -0.00000 0.00003 2.93161 D9 -1.32944 -0.00000 0.00003 0.00000 0.00003 -1.32941 D10 0.79173 -0.00000 0.00003 0.00000 0.00003 0.79176 D11 0.98586 0.00000 -0.00001 -0.00000 -0.00001 0.98585 D12 -1.02129 0.00000 -0.00000 -0.00001 -0.00001 -1.02130 D13 3.12431 0.00000 -0.00001 -0.00000 -0.00001 3.12430 D14 -1.17066 0.00000 -0.00001 -0.00000 -0.00001 -1.17067 D15 3.10538 -0.00000 -0.00001 -0.00001 -0.00001 3.10536 D16 0.96779 -0.00000 -0.00001 -0.00000 -0.00001 0.96778 D17 3.09556 0.00000 -0.00001 -0.00000 -0.00001 3.09555 D18 1.08841 -0.00000 -0.00001 -0.00001 -0.00001 1.08840 D19 -1.04917 -0.00000 -0.00001 -0.00001 -0.00001 -1.04918 D20 -3.00278 0.00000 0.00003 -0.00000 0.00003 -3.00275 D21 0.14635 -0.00000 0.00003 -0.00000 0.00003 0.14637 D22 -0.86331 0.00000 0.00003 -0.00000 0.00003 -0.86328 D23 2.28582 0.00000 0.00003 -0.00000 0.00003 2.28585 D24 1.13154 -0.00000 0.00003 0.00000 0.00003 1.13156 D25 -2.00252 -0.00000 0.00003 -0.00000 0.00003 -2.00250 D26 -0.00631 -0.00000 -0.00000 -0.00000 -0.00000 -0.00631 D27 3.13575 0.00000 0.00000 0.00000 0.00000 3.13575 D28 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D29 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.252923D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0799 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0799 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3315 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5006 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1095 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1114 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5352 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1119 -DE/DX = 0.0 ! ! R11 R(9,12) 1.4998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0947 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3312 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0791 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8501 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9355 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2145 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4461 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.6531 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8946 -DE/DX = 0.0 ! ! A7 A(4,6,7) 111.217 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.8593 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.5241 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.5347 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5423 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.9874 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9755 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6422 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.0019 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4923 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8668 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4347 -DE/DX = 0.0 ! ! A19 A(9,12,13) 112.9798 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.5266 -DE/DX = 0.0 ! ! A21 A(13,12,14) 120.4923 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.492 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.872 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.636 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8254 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1237 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1607 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.8901 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -12.9257 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 102.9362 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -135.53 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 167.9671 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -76.1711 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 45.3627 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 56.4854 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.5156 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.0099 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -67.074 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.925 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.4505 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.3625 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.3615 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -60.113 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -172.0466 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 8.3851 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -49.4638 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 130.968 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.8322 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -114.736 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3617 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.6651 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9003 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 2 0.171 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850587 -0.371849 -0.331339 2 1 0 2.760138 -1.216624 -0.997878 3 1 0 3.868529 -0.026577 -0.227693 4 6 0 1.821765 0.190703 0.299582 5 1 0 1.959586 1.046614 0.963296 6 6 0 0.407150 -0.295762 0.181553 7 1 0 0.298210 -1.014103 -0.656962 8 1 0 0.145937 -0.866792 1.098521 9 6 0 -0.574867 0.868736 -0.009000 10 1 0 -0.270069 1.456246 -0.902691 11 1 0 -0.493599 1.570527 0.849668 12 6 0 -2.012231 0.467678 -0.159353 13 1 0 -2.663417 1.304852 -0.430415 14 6 0 -2.516381 -0.752511 0.011257 15 1 0 -1.935744 -1.621568 0.279511 16 1 0 -3.566872 -0.974845 -0.107788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079861 0.000000 3 H 1.079890 1.799424 0.000000 4 C 1.331541 2.131787 2.124729 0.000000 5 H 2.117074 3.099893 2.492841 1.091832 0.000000 6 C 2.497845 2.788477 3.495867 1.500571 2.196169 7 H 2.652008 2.493658 3.729163 2.165122 3.103541 8 H 3.099128 3.369172 4.040111 2.136585 2.639836 9 C 3.657415 4.055720 4.537970 2.509740 2.720377 10 H 3.661539 4.041714 4.447738 2.724487 2.936166 11 H 4.043659 4.665667 4.768606 2.750894 2.511078 12 C 4.937751 5.129865 5.901889 3.871287 4.167834 13 H 5.764146 6.007896 6.669342 4.678791 4.835419 14 C 5.391346 5.392162 6.430486 4.448853 4.917064 15 H 4.984365 4.883340 6.040764 4.171762 4.770781 16 H 6.449601 6.393886 7.496584 5.528278 5.981243 6 7 8 9 10 6 C 0.000000 7 H 1.109500 0.000000 8 H 1.111368 1.768223 0.000000 9 C 1.535161 2.174212 2.181333 0.000000 10 H 2.168811 2.546752 3.094255 1.112095 0.000000 11 H 2.177329 3.094707 2.532086 1.111947 1.770251 12 C 2.559778 2.789521 2.832093 1.499823 2.136573 13 H 3.516369 3.768303 3.866026 2.174818 2.444194 14 C 2.963891 2.904629 2.878045 2.529492 3.280217 15 H 2.693790 2.497307 2.360902 2.852514 3.693916 16 H 4.041995 3.904099 3.905357 3.515771 4.172648 11 12 13 14 15 11 H 0.000000 12 C 2.130879 0.000000 13 H 2.533241 1.094704 0.000000 14 C 3.192348 1.331216 2.109368 0.000000 15 H 3.548849 2.136212 3.097973 1.079055 0.000000 16 H 4.103736 2.121425 2.473325 1.080341 1.796894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.67D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858398 -0.360293 -0.284815 2 1 0 2.783697 -1.250204 -0.891922 3 1 0 3.870887 0.005452 -0.199626 4 6 0 1.817999 0.230046 0.300053 5 1 0 1.939935 1.131531 0.903834 6 6 0 0.410882 -0.283058 0.208069 7 1 0 0.317098 -1.058967 -0.579433 8 1 0 0.151473 -0.793070 1.160819 9 6 0 -0.585526 0.851732 -0.067869 10 1 0 -0.282910 1.380396 -0.998295 11 1 0 -0.519318 1.612136 0.740727 12 6 0 -2.016335 0.421277 -0.198123 13 1 0 -2.677005 1.228610 -0.529944 14 6 0 -2.505043 -0.791145 0.053542 15 1 0 -1.914465 -1.631459 0.384374 16 1 0 -3.551640 -1.035772 -0.055678 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3727101 1.5444207 1.4247790 Leave Link 202 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05606 -0.99513 -0.91578 -0.82946 -0.72225 Alpha occ. eigenvalues -- -0.69244 -0.59979 -0.57864 -0.55048 -0.53772 Alpha occ. eigenvalues -- -0.50244 -0.46420 -0.45409 -0.43768 -0.42788 Alpha occ. eigenvalues -- -0.37161 -0.37005 Alpha virt. eigenvalues -- 0.04483 0.04649 0.14509 0.15467 0.17054 Alpha virt. eigenvalues -- 0.19598 0.20649 0.20823 0.21689 0.21987 Alpha virt. eigenvalues -- 0.22432 0.22794 0.23106 0.23806 0.24047 Alpha virt. eigenvalues -- 0.24433 0.24695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.379400 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848616 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.076076 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.868520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.276637 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850921 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850474 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.276952 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851777 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854038 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.075119 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871208 0.000000 0.000000 0.000000 14 C 0.000000 4.376616 0.000000 0.000000 15 H 0.000000 0.000000 0.846852 0.000000 16 H 0.000000 0.000000 0.000000 0.849635 Mulliken charges: 1 1 C -0.379400 2 H 0.152839 3 H 0.151384 4 C -0.076076 5 H 0.131480 6 C -0.276637 7 H 0.149079 8 H 0.149526 9 C -0.276952 10 H 0.148223 11 H 0.145962 12 C -0.075119 13 H 0.128792 14 C -0.376616 15 H 0.153148 16 H 0.150365 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075176 4 C 0.055404 6 C 0.021969 9 C 0.017233 12 C 0.053673 14 C -0.073103 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1313 Y= 0.4343 Z= 0.1082 Tot= 0.4664 N-N= 1.370288943399D+02 E-N=-2.024098880573D+02 KE=-5.057481284386D+01 Leave Link 601 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-135-12-2\FOpt\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P opt freq pm6\\hexadiene anti4 pm6\\0,1\C,2.850586627,-0.3718493017,-0.331 3390591\H,2.7601384788,-1.216624178,-0.9978782156\H,3.8685289142,-0.02 65766442,-0.2276925809\C,1.8217647915,0.1907028306,0.2995821093\H,1.95 95864179,1.0466144453,0.9632963862\C,0.4071497235,-0.2957616559,0.1815 527882\H,0.2982099889,-1.0141028052,-0.6569624493\H,0.145937223,-0.866 7915415,1.0985213229\C,-0.5748665309,0.8687355516,-0.0089997676\H,-0.2 700688486,1.4562461543,-0.9026909589\H,-0.4935989513,1.57052725,0.8496 681523\C,-2.0122310535,0.467678463,-0.1593534542\H,-2.6634174086,1.304 8517436,-0.4304147538\C,-2.516380838,-0.7525110531,0.0112569345\H,-1.9 357436382,-1.6215677756,0.2795107992\H,-3.5668718956,-0.9748454832,-0. 1077882533\\Version=ES64L-G16RevC.01\State=1-A\HF=0.0308633\RMSD=5.489 e-09\RMSF=3.499e-07\Dipole=-0.0490245,0.1681887,0.0545953\PG=C01 [X(C6 H10)]\\@ The archive entry for this job was punched. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Leave Link 9999 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 1.4 elap: 0.1 Job cpu time: 0 days 0 hours 3 minutes 54.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:44 2020. (Enter /apps/gaussian/g16-c01-avx/g16/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_anti4.chk" ------------------- hexadiene anti4 pm6 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,2.850586627,-0.3718493017,-0.3313390591 H,0,2.7601384788,-1.216624178,-0.9978782156 H,0,3.8685289142,-0.0265766442,-0.2276925809 C,0,1.8217647915,0.1907028306,0.2995821093 H,0,1.9595864179,1.0466144453,0.9632963862 C,0,0.4071497235,-0.2957616559,0.1815527882 H,0,0.2982099889,-1.0141028052,-0.6569624493 H,0,0.145937223,-0.8667915415,1.0985213229 C,0,-0.5748665309,0.8687355516,-0.0089997676 H,0,-0.2700688486,1.4562461543,-0.9026909589 H,0,-0.4935989513,1.57052725,0.8496681523 C,0,-2.0122310535,0.467678463,-0.1593534542 H,0,-2.6634174086,1.3048517436,-0.4304147538 C,0,-2.516380838,-0.7525110531,0.0112569345 H,0,-1.9357436382,-1.6215677756,0.2795107992 H,0,-3.5668718956,-0.9748454832,-0.1077882533 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 12 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 0 1 0 1 1 0 1 AtZEff= 3.9000000 1.0000000 1.0000000 3.9000000 1.0000000 3.9000000 1.0000000 1.0000000 3.9000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 IAtWgt= 1 12 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 AtZEff= 1.0000000 3.9000000 1.0000000 3.9000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 9.2 elap: 0.5 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0799 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0799 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3315 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5006 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1095 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1114 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5352 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1119 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.4998 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0947 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3312 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0791 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0803 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.8501 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.9355 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2145 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4461 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.6531 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.8946 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 111.217 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 108.8593 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.5241 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.5347 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.5423 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.9874 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.9755 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.6422 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 115.0019 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.4923 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.8668 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.4347 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 112.9798 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 126.5266 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 120.4923 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 124.492 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 122.872 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.636 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.8254 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.1237 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1607 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -178.8901 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -12.9257 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 102.9362 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -135.53 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 167.9671 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -76.1711 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 45.3627 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 56.4854 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -58.5156 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 179.0099 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -67.074 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 177.925 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 55.4505 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 177.3625 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 62.3615 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -60.113 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -172.0466 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 8.3851 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -49.4638 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 130.968 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 64.8322 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -114.736 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -0.3617 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.6651 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.9003 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.1265 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850587 -0.371849 -0.331339 2 1 0 2.760138 -1.216624 -0.997878 3 1 0 3.868529 -0.026577 -0.227693 4 6 0 1.821765 0.190703 0.299582 5 1 0 1.959586 1.046614 0.963296 6 6 0 0.407150 -0.295762 0.181553 7 1 0 0.298210 -1.014103 -0.656962 8 1 0 0.145937 -0.866792 1.098521 9 6 0 -0.574867 0.868736 -0.009000 10 1 0 -0.270069 1.456246 -0.902691 11 1 0 -0.493599 1.570527 0.849668 12 6 0 -2.012231 0.467678 -0.159353 13 1 0 -2.663417 1.304852 -0.430415 14 6 0 -2.516381 -0.752511 0.011257 15 1 0 -1.935744 -1.621568 0.279511 16 1 0 -3.566872 -0.974845 -0.107788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079861 0.000000 3 H 1.079890 1.799424 0.000000 4 C 1.331541 2.131787 2.124729 0.000000 5 H 2.117074 3.099893 2.492841 1.091832 0.000000 6 C 2.497845 2.788477 3.495867 1.500571 2.196169 7 H 2.652008 2.493658 3.729163 2.165122 3.103541 8 H 3.099128 3.369172 4.040111 2.136585 2.639836 9 C 3.657415 4.055720 4.537970 2.509740 2.720377 10 H 3.661539 4.041714 4.447738 2.724487 2.936166 11 H 4.043659 4.665667 4.768606 2.750894 2.511078 12 C 4.937751 5.129865 5.901889 3.871287 4.167834 13 H 5.764146 6.007896 6.669342 4.678791 4.835419 14 C 5.391346 5.392162 6.430486 4.448853 4.917064 15 H 4.984365 4.883340 6.040764 4.171762 4.770781 16 H 6.449601 6.393886 7.496584 5.528278 5.981243 6 7 8 9 10 6 C 0.000000 7 H 1.109500 0.000000 8 H 1.111368 1.768223 0.000000 9 C 1.535161 2.174212 2.181333 0.000000 10 H 2.168811 2.546752 3.094255 1.112095 0.000000 11 H 2.177329 3.094707 2.532086 1.111947 1.770251 12 C 2.559778 2.789521 2.832093 1.499823 2.136573 13 H 3.516369 3.768303 3.866026 2.174818 2.444194 14 C 2.963891 2.904629 2.878045 2.529492 3.280217 15 H 2.693790 2.497307 2.360902 2.852514 3.693916 16 H 4.041995 3.904099 3.905357 3.515771 4.172648 11 12 13 14 15 11 H 0.000000 12 C 2.130879 0.000000 13 H 2.533241 1.094704 0.000000 14 C 3.192348 1.331216 2.109368 0.000000 15 H 3.548849 2.136212 3.097973 1.079055 0.000000 16 H 4.103736 2.121425 2.473325 1.080341 1.796894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.41D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.858398 -0.360293 -0.284815 2 1 0 2.783697 -1.250204 -0.891922 3 1 0 3.870887 0.005452 -0.199626 4 6 0 1.817999 0.230046 0.300053 5 1 0 1.939935 1.131531 0.903834 6 6 0 0.410882 -0.283058 0.208069 7 1 0 0.317098 -1.058967 -0.579433 8 1 0 0.151473 -0.793070 1.160819 9 6 0 -0.585526 0.851732 -0.067869 10 1 0 -0.282910 1.380396 -0.998295 11 1 0 -0.519318 1.612136 0.740727 12 6 0 -2.016335 0.421277 -0.198123 13 1 0 -2.677005 1.228610 -0.529944 14 6 0 -2.505043 -0.791145 0.053542 15 1 0 -1.914465 -1.631459 0.384374 16 1 0 -3.551640 -1.035772 -0.055678 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3727101 1.5444207 1.4247790 Leave Link 202 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.918026754 ECS= 2.824250613 EG= 0.287193433 EHC= 0.000480003 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.029950803 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0288943399 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 1.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 2.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.308633109545724E-01 DIIS: error= 7.86D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.308633109545724E-01 IErMin= 1 ErrMin= 7.86D-10 ErrMax= 7.86D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-17 BMatP= 3.94D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.12D-10 MaxDP=2.53D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.308633109546E-01 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 1.0006 KE=-5.057481283921D+01 PE=-2.024098880619D+02 EE= 1.159866698722D+02 Leave Link 502 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l801.exe) Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Leave Link 801 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Leave Link 1101 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 8126403340. G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth=40 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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. Leave Link 1110 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Keep J ints in memory in canonical form, NReq=863993. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8126464000 using IRadAn= 1. Solving linear equations separately, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.46D-01 Max=2.25D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=2.70D-02 Max=1.33D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.27D-03 Max=3.24D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.86D-04 Max=4.38D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.07D-04 Max=4.03D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.44D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.27D-06 Max=9.51D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=3.44D-07 Max=2.21D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=4.28D-08 Max=1.90D-07 NDo= 8 LinEq1: Iter= 9 NonCon= 0 RMS=7.08D-09 Max=2.97D-08 NDo= 3 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.09 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. Leave Link 1002 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05606 -0.99513 -0.91578 -0.82946 -0.72225 Alpha occ. eigenvalues -- -0.69244 -0.59979 -0.57864 -0.55048 -0.53772 Alpha occ. eigenvalues -- -0.50244 -0.46420 -0.45409 -0.43768 -0.42788 Alpha occ. eigenvalues -- -0.37161 -0.37005 Alpha virt. eigenvalues -- 0.04483 0.04649 0.14509 0.15467 0.17054 Alpha virt. eigenvalues -- 0.19598 0.20649 0.20823 0.21689 0.21987 Alpha virt. eigenvalues -- 0.22432 0.22794 0.23106 0.23806 0.24047 Alpha virt. eigenvalues -- 0.24433 0.24695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.379400 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848616 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.076076 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.868520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.276637 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850921 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850474 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.276952 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851777 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854038 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.075119 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871208 0.000000 0.000000 0.000000 14 C 0.000000 4.376616 0.000000 0.000000 15 H 0.000000 0.000000 0.846852 0.000000 16 H 0.000000 0.000000 0.000000 0.849635 Mulliken charges: 1 1 C -0.379400 2 H 0.152839 3 H 0.151384 4 C -0.076076 5 H 0.131480 6 C -0.276637 7 H 0.149079 8 H 0.149526 9 C -0.276952 10 H 0.148223 11 H 0.145962 12 C -0.075119 13 H 0.128792 14 C -0.376616 15 H 0.153148 16 H 0.150365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075176 4 C 0.055404 6 C 0.021969 9 C 0.017233 12 C 0.053673 14 C -0.073103 APT charges: 1 1 C -0.507754 2 H 0.180710 3 H 0.191895 4 C 0.048240 5 H 0.124831 6 C -0.310090 7 H 0.134679 8 H 0.138152 9 C -0.341509 10 H 0.152220 11 H 0.150910 12 C 0.051001 13 H 0.121557 14 C -0.507925 15 H 0.182702 16 H 0.190381 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.135149 4 C 0.173071 6 C -0.037260 9 C -0.038379 12 C 0.172558 14 C -0.134842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1313 Y= 0.4343 Z= 0.1082 Tot= 0.4664 N-N= 1.370288943399D+02 E-N=-2.024098880598D+02 KE=-5.057481283921D+01 Exact polarizability: 62.155 2.947 49.417 -8.253 1.575 26.707 Approx polarizability: 37.171 1.480 36.801 -5.833 1.355 18.826 Leave Link 601 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:47 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.16459733D-02 1.70854281D-01 4.25793747D-02 Polarizability= 6.21545786D+01 2.94685607D+00 4.94167401D+01 -8.25306753D+00 1.57541419D+00 2.67074359D+01 HyperPolar = 9.54749278D+00-1.64282770D+01-1.00560268D+01 1.42133712D+01-2.32895391D+00-6.64087142D+00 -9.59203465D-01-1.54430246D+00 3.97876066D+00 2.48879484D+00 Full mass-weighted force constant matrix: Low frequencies --- -1.5218 -0.7036 -0.1254 0.1883 0.5603 2.1583 Low frequencies --- 27.3670 38.9721 72.3949 Diagonal vibrational polarizability: 5.7836848 6.5012127 8.8097795 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 A A A Frequencies -- 27.3668 38.9711 72.3949 Red. masses -- 1.7183 2.0985 2.2649 Frc consts -- 0.0008 0.0019 0.0070 IR Inten -- 0.0850 0.1504 0.1109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.05 -0.06 0.09 -0.14 -0.06 -0.08 -0.09 2 1 -0.01 -0.20 0.23 -0.13 0.23 -0.33 -0.16 -0.20 0.09 3 1 0.00 -0.07 -0.01 -0.06 0.09 -0.18 -0.04 -0.09 -0.29 4 6 0.00 0.05 -0.07 -0.00 -0.05 0.12 0.02 0.05 -0.07 5 1 0.02 0.17 -0.24 0.06 -0.18 0.31 0.12 0.16 -0.26 6 6 -0.00 0.05 0.03 -0.01 -0.03 0.17 0.00 0.06 0.18 7 1 -0.02 -0.03 0.11 -0.01 -0.19 0.33 -0.10 -0.04 0.29 8 1 0.03 0.14 0.09 -0.07 0.17 0.27 0.11 0.19 0.28 9 6 -0.01 0.02 -0.05 0.05 -0.04 -0.10 -0.02 0.04 0.16 10 1 -0.10 -0.13 -0.16 0.08 -0.29 -0.23 0.08 0.15 0.25 11 1 0.09 0.14 -0.17 0.11 0.15 -0.28 -0.17 -0.04 0.24 12 6 -0.03 0.03 0.15 0.03 0.02 0.00 0.03 -0.03 -0.10 13 1 -0.12 0.12 0.53 0.03 0.06 0.11 0.06 -0.09 -0.30 14 6 0.04 -0.06 -0.12 -0.00 0.02 -0.05 0.04 -0.04 -0.09 15 1 0.12 -0.15 -0.50 -0.01 -0.03 -0.16 0.01 0.02 0.10 16 1 0.02 -0.04 0.03 -0.02 0.07 0.01 0.07 -0.10 -0.29 4 5 6 A A A Frequencies -- 186.3931 325.5604 422.4081 Red. masses -- 2.5578 2.8102 2.3622 Frc consts -- 0.0524 0.1755 0.2483 IR Inten -- 0.5047 0.0898 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 -0.02 -0.07 0.08 0.03 0.21 0.02 -0.00 2 1 -0.26 0.06 -0.23 0.16 -0.10 0.27 0.53 0.12 -0.17 3 1 -0.04 -0.31 0.09 -0.16 0.38 -0.09 0.12 0.21 0.30 4 6 -0.02 -0.05 0.10 -0.18 -0.04 -0.08 0.03 -0.19 -0.10 5 1 0.09 -0.21 0.31 -0.33 0.13 -0.28 0.04 -0.23 0.01 6 6 -0.06 0.12 -0.06 -0.12 -0.18 0.01 -0.08 0.04 0.06 7 1 -0.06 0.19 -0.13 -0.16 -0.18 0.03 -0.26 -0.09 0.23 8 1 -0.16 0.06 -0.12 -0.12 -0.14 0.03 -0.03 0.28 0.21 9 6 -0.03 0.15 -0.05 0.07 -0.01 0.02 -0.09 0.07 0.01 10 1 -0.07 0.16 -0.05 0.17 -0.02 0.05 -0.08 0.04 -0.00 11 1 -0.05 0.15 -0.05 0.14 -0.05 0.06 -0.10 0.09 -0.02 12 6 0.01 -0.01 -0.01 0.06 0.10 -0.01 -0.10 0.03 -0.01 13 1 -0.12 -0.12 -0.02 0.04 0.07 -0.01 -0.13 -0.02 -0.05 14 6 0.22 -0.09 0.04 0.21 0.05 0.01 0.01 -0.01 -0.00 15 1 0.36 0.02 0.06 0.32 0.12 0.02 0.10 0.07 0.05 16 1 0.26 -0.27 0.08 0.24 -0.10 0.04 0.05 -0.15 -0.04 7 8 9 A A A Frequencies -- 532.2905 553.6418 588.0536 Red. masses -- 1.7401 1.5334 1.3281 Frc consts -- 0.2905 0.2769 0.2706 IR Inten -- 5.9632 9.8385 5.9344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.01 0.04 2 1 -0.08 0.00 -0.02 0.08 0.00 0.01 -0.11 0.31 -0.41 3 1 0.04 -0.10 -0.05 -0.04 0.09 0.04 0.07 -0.41 0.62 4 6 0.05 0.03 0.03 -0.04 -0.04 -0.02 -0.05 0.08 -0.11 5 1 0.06 0.02 0.03 -0.04 -0.02 -0.02 -0.05 -0.05 0.09 6 6 0.05 -0.03 0.02 -0.05 0.04 0.00 -0.00 -0.03 -0.00 7 1 0.13 -0.05 0.04 -0.12 -0.01 0.06 -0.07 -0.17 0.16 8 1 0.10 -0.03 0.04 -0.10 0.12 0.04 0.16 0.12 0.13 9 6 -0.07 -0.10 -0.00 0.05 0.08 -0.02 0.02 -0.04 0.02 10 1 0.07 0.08 0.15 0.12 0.29 0.14 0.04 -0.02 0.03 11 1 -0.20 -0.26 0.18 -0.14 -0.06 0.15 0.04 -0.06 0.04 12 6 -0.12 0.08 -0.13 0.12 -0.10 -0.06 0.03 0.00 0.01 13 1 -0.14 0.14 0.11 0.06 -0.05 0.16 0.05 0.02 0.00 14 6 0.05 0.05 0.03 -0.03 -0.03 0.03 0.01 0.01 -0.00 15 1 0.36 0.10 -0.38 -0.15 -0.27 -0.42 -0.01 0.00 0.01 16 1 0.03 -0.09 0.60 -0.18 0.34 0.52 0.01 0.03 -0.03 10 11 12 A A A Frequencies -- 784.0016 915.3552 940.2182 Red. masses -- 1.2320 1.2065 1.4386 Frc consts -- 0.4462 0.5956 0.7493 IR Inten -- 30.1592 3.5288 18.5427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 -0.01 -0.03 -0.10 -0.07 -0.01 2 1 -0.08 -0.05 0.10 0.16 0.09 -0.19 0.47 -0.12 0.07 3 1 -0.01 0.04 -0.17 -0.04 0.01 0.27 -0.29 0.51 0.17 4 6 0.01 -0.00 0.03 0.00 -0.02 0.03 -0.05 0.03 -0.04 5 1 -0.03 -0.04 0.10 0.07 0.25 -0.38 0.22 -0.28 0.37 6 6 0.02 -0.01 -0.08 -0.00 0.02 0.09 0.06 0.09 -0.01 7 1 0.01 -0.33 0.28 0.17 0.17 -0.13 0.11 0.06 -0.01 8 1 -0.05 0.42 0.16 -0.17 -0.21 -0.11 0.19 0.05 0.02 9 6 0.01 -0.01 -0.10 0.01 -0.01 -0.08 0.01 -0.07 0.01 10 1 -0.03 0.41 0.17 0.14 0.15 0.08 -0.02 -0.06 -0.01 11 1 -0.02 -0.35 0.27 -0.18 -0.13 0.08 -0.04 -0.04 0.00 12 6 -0.01 0.01 0.04 0.01 -0.01 -0.03 0.02 -0.01 -0.01 13 1 -0.04 0.03 0.16 -0.09 0.13 0.48 0.08 0.09 0.10 14 6 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.02 -0.00 15 1 -0.04 0.04 0.17 -0.05 0.05 0.21 0.06 0.07 0.04 16 1 0.04 -0.06 -0.25 0.04 -0.05 -0.24 0.02 -0.04 -0.02 13 14 15 A A A Frequencies -- 958.1495 974.4018 1022.6700 Red. masses -- 1.2779 1.5856 1.6371 Frc consts -- 0.6912 0.8870 1.0088 IR Inten -- 8.1958 11.6453 17.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 -0.00 -0.01 -0.01 0.03 0.01 -0.02 2 1 -0.19 -0.08 0.17 0.09 0.01 -0.05 0.04 -0.15 0.21 3 1 0.11 -0.12 -0.25 -0.02 0.05 0.04 0.07 -0.12 0.06 4 6 0.00 0.04 -0.07 0.01 -0.00 0.02 0.00 0.07 -0.09 5 1 -0.03 -0.27 0.39 0.07 0.06 -0.09 0.13 -0.26 0.36 6 6 -0.04 -0.02 0.02 -0.01 0.02 0.00 -0.04 -0.04 0.12 7 1 -0.17 0.06 -0.05 0.12 -0.01 0.01 0.14 0.16 -0.13 8 1 0.13 -0.11 0.00 -0.03 -0.00 -0.02 -0.20 -0.29 -0.11 9 6 -0.04 -0.01 0.02 -0.12 -0.08 -0.02 0.04 0.02 -0.12 10 1 0.10 -0.11 -0.01 -0.17 -0.03 -0.02 0.23 0.24 0.11 11 1 -0.15 0.08 -0.06 -0.12 -0.12 0.04 -0.08 -0.17 0.10 12 6 0.02 -0.01 -0.09 0.01 0.05 0.04 -0.03 0.02 0.09 13 1 -0.13 0.12 0.55 -0.10 -0.15 -0.26 -0.00 -0.14 -0.36 14 6 0.04 0.01 0.03 0.16 0.02 0.02 -0.02 -0.01 0.03 15 1 -0.16 -0.04 0.20 -0.37 -0.33 -0.08 0.04 -0.09 -0.27 16 1 0.01 0.17 -0.19 -0.03 0.68 -0.17 0.02 -0.11 -0.17 16 17 18 A A A Frequencies -- 1039.3958 1042.1107 1071.7683 Red. masses -- 1.3713 1.4051 2.2991 Frc consts -- 0.8729 0.8991 1.5560 IR Inten -- 103.3893 62.2049 1.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.03 0.09 -0.13 -0.06 -0.04 -0.02 2 1 0.04 -0.10 0.14 0.09 -0.39 0.57 0.21 -0.04 -0.01 3 1 0.02 -0.08 0.11 0.08 -0.36 0.54 -0.12 0.16 0.19 4 6 0.00 0.01 -0.01 0.01 -0.04 0.05 0.02 0.05 0.02 5 1 0.05 -0.06 0.08 -0.02 -0.00 0.00 0.04 0.01 0.06 6 6 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.12 -0.16 -0.01 7 1 0.04 0.03 -0.02 -0.02 -0.04 0.03 0.09 -0.21 0.09 8 1 -0.06 -0.06 -0.02 -0.01 0.11 0.03 0.24 -0.08 0.05 9 6 0.01 0.00 -0.03 -0.01 -0.02 0.03 0.03 0.20 0.02 10 1 0.01 0.08 0.03 -0.06 -0.07 -0.03 0.17 0.06 0.01 11 1 0.02 -0.06 0.04 0.02 0.04 -0.02 0.28 0.17 -0.05 12 6 -0.01 0.02 0.06 0.01 -0.01 -0.03 -0.13 0.03 -0.07 13 1 -0.02 -0.01 0.00 0.02 0.04 0.06 -0.52 -0.24 0.10 14 6 0.03 -0.05 -0.15 -0.00 0.01 0.03 0.01 -0.06 0.03 15 1 -0.12 0.17 0.65 0.03 -0.02 -0.10 -0.27 -0.22 0.01 16 1 -0.11 0.18 0.61 0.02 -0.02 -0.10 -0.06 0.14 -0.06 19 20 21 A A A Frequencies -- 1115.0393 1175.4106 1186.5341 Red. masses -- 1.2007 1.1235 1.7192 Frc consts -- 0.8796 0.9145 1.4260 IR Inten -- 1.3672 0.7128 0.6854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 2 1 -0.09 -0.00 0.04 0.08 -0.00 -0.03 0.01 0.01 0.00 3 1 -0.02 0.01 0.03 -0.00 0.01 -0.00 0.01 0.02 -0.01 4 6 -0.02 -0.06 0.03 0.02 0.03 0.00 0.02 0.01 0.02 5 1 -0.19 0.05 -0.08 0.01 0.01 0.02 0.27 0.05 -0.08 6 6 0.05 0.02 -0.01 -0.01 -0.02 -0.07 -0.10 0.10 -0.04 7 1 -0.39 0.13 -0.07 0.21 -0.17 0.08 -0.36 0.15 -0.07 8 1 0.64 -0.10 0.09 -0.38 0.20 -0.05 -0.04 0.12 0.01 9 6 0.01 -0.00 -0.06 -0.00 0.00 0.05 0.12 -0.09 0.02 10 1 0.34 0.01 0.06 0.56 -0.24 0.09 0.49 -0.17 0.08 11 1 -0.43 0.02 -0.03 -0.51 0.22 -0.12 0.51 -0.19 0.09 12 6 -0.02 0.02 0.06 -0.01 0.01 0.03 -0.11 0.03 -0.03 13 1 0.00 -0.04 -0.12 0.03 0.01 -0.03 -0.06 0.04 -0.02 14 6 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.06 0.02 15 1 -0.01 -0.00 0.00 -0.02 -0.01 0.02 -0.22 -0.21 0.01 16 1 -0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 1208.9795 1251.9510 1264.9523 Red. masses -- 2.4963 1.1086 1.1172 Frc consts -- 2.1498 1.0238 1.0532 IR Inten -- 23.3827 34.8793 35.5150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.04 0.00 0.01 0.01 -0.01 -0.03 -0.01 2 1 -0.40 0.02 0.07 -0.04 0.00 0.01 0.09 -0.01 -0.04 3 1 0.01 -0.07 -0.05 0.02 -0.03 -0.03 -0.01 0.02 0.02 4 6 -0.14 -0.15 -0.10 -0.02 -0.02 -0.00 0.03 0.03 0.01 5 1 -0.46 -0.14 0.01 0.07 -0.01 -0.04 -0.29 0.02 0.06 6 6 0.19 0.12 0.05 -0.02 0.02 -0.00 0.00 -0.08 0.02 7 1 0.52 0.13 -0.05 0.24 -0.06 0.03 0.01 0.47 -0.49 8 1 -0.25 0.15 -0.03 0.15 -0.05 0.02 -0.06 0.56 0.32 9 6 0.09 -0.01 0.03 -0.04 -0.07 0.01 -0.02 -0.02 -0.00 10 1 0.04 -0.10 -0.03 0.17 0.52 0.39 0.02 0.06 0.06 11 1 0.05 -0.05 0.06 0.25 0.42 -0.45 0.08 0.03 -0.05 12 6 -0.09 0.03 -0.03 0.01 0.00 0.00 0.00 -0.00 0.00 13 1 -0.12 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 14 6 0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 -0.14 -0.12 0.02 0.01 0.01 0.00 0.03 0.02 0.00 16 1 -0.02 0.07 -0.02 -0.00 0.01 -0.00 -0.01 0.04 -0.01 25 26 27 A A A Frequencies -- 1274.9365 1289.0449 1297.8068 Red. masses -- 1.2284 1.2048 1.1927 Frc consts -- 1.1764 1.1795 1.1836 IR Inten -- 19.7151 11.8124 14.4016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.00 0.05 0.03 0.00 0.00 0.00 2 1 0.11 -0.02 -0.04 -0.31 0.03 0.07 0.15 0.00 -0.02 3 1 -0.02 0.03 0.04 -0.04 0.10 0.09 0.06 -0.14 -0.11 4 6 0.04 0.04 0.01 -0.04 -0.03 -0.02 -0.02 -0.01 0.01 5 1 -0.40 0.03 0.10 0.75 -0.05 -0.13 -0.02 -0.00 -0.01 6 6 0.04 -0.00 0.02 0.06 -0.08 -0.00 -0.08 -0.01 -0.01 7 1 -0.34 -0.05 0.11 -0.13 0.10 -0.15 0.55 -0.04 -0.03 8 1 -0.22 -0.13 -0.13 -0.08 0.16 0.08 0.41 0.00 0.13 9 6 0.05 -0.02 0.00 0.01 0.02 -0.00 -0.02 0.07 -0.01 10 1 -0.24 0.24 0.06 -0.15 0.08 -0.01 0.09 -0.11 -0.07 11 1 -0.12 0.16 -0.15 -0.19 0.09 -0.07 0.06 -0.09 0.12 12 6 -0.08 0.02 -0.02 -0.04 0.00 -0.00 -0.04 -0.00 -0.01 13 1 0.42 0.39 -0.04 0.25 0.22 -0.02 0.46 0.39 -0.02 14 6 0.03 -0.04 0.02 0.02 -0.02 0.01 0.02 -0.04 0.01 15 1 -0.19 -0.18 0.02 -0.06 -0.07 0.01 -0.10 -0.11 0.02 16 1 0.01 -0.03 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 28 29 30 A A A Frequencies -- 1331.9385 1343.0830 1347.2793 Red. masses -- 1.3491 1.1348 1.5719 Frc consts -- 1.4101 1.2060 1.6811 IR Inten -- 4.0811 9.7263 10.3388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 0.02 0.02 0.04 -0.03 -0.03 2 1 0.48 0.03 -0.05 0.24 0.02 -0.03 -0.44 -0.04 0.05 3 1 0.15 -0.40 -0.30 0.07 -0.20 -0.15 -0.13 0.39 0.29 4 6 -0.04 0.00 0.01 -0.03 0.00 0.00 0.06 0.01 0.00 5 1 0.16 0.00 -0.02 0.06 0.00 -0.01 -0.10 0.01 0.01 6 6 -0.04 -0.00 -0.01 0.04 0.00 0.00 -0.13 0.00 -0.01 7 1 0.08 0.03 -0.07 -0.14 -0.01 0.03 0.27 -0.04 -0.02 8 1 0.10 0.07 0.08 -0.09 -0.02 -0.04 0.17 -0.01 0.06 9 6 0.15 -0.04 0.03 0.00 0.01 -0.00 0.14 -0.02 0.02 10 1 -0.37 0.11 -0.06 0.09 -0.00 0.03 -0.26 0.07 -0.06 11 1 -0.36 0.11 -0.07 0.08 -0.01 -0.00 -0.26 0.07 -0.03 12 6 -0.03 0.02 -0.01 -0.05 -0.04 0.00 -0.06 -0.01 -0.01 13 1 -0.25 -0.17 -0.00 0.11 0.08 -0.00 -0.10 -0.07 -0.00 14 6 0.00 0.02 -0.00 -0.01 -0.06 0.01 -0.01 -0.03 0.01 15 1 -0.11 -0.06 0.00 0.52 0.32 -0.00 0.26 0.16 -0.00 16 1 0.02 -0.08 0.03 -0.15 0.59 -0.19 -0.09 0.33 -0.11 31 32 33 A A A Frequencies -- 1791.2822 1799.3005 2654.8047 Red. masses -- 8.8126 8.5736 1.0765 Frc consts -- 16.6603 16.3540 4.4700 IR Inten -- 14.9906 20.7077 1.1065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.43 0.24 0.24 -0.05 0.03 0.03 0.00 -0.00 -0.00 2 1 0.08 0.26 0.16 0.01 0.03 0.02 0.00 0.00 0.00 3 1 -0.26 -0.12 -0.04 -0.03 -0.01 -0.01 0.00 0.00 0.00 4 6 0.53 -0.22 -0.25 0.06 -0.03 -0.03 -0.00 -0.00 0.00 5 1 -0.11 -0.23 -0.14 -0.01 -0.03 -0.02 0.00 0.03 0.02 6 6 -0.07 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.05 7 1 0.09 -0.01 0.01 0.00 -0.00 -0.00 -0.05 -0.32 -0.29 8 1 -0.07 -0.03 -0.09 -0.01 -0.00 -0.01 0.12 0.23 -0.39 9 6 -0.01 0.01 -0.00 -0.06 -0.05 0.00 0.01 -0.01 -0.06 10 1 0.01 -0.00 0.01 -0.16 -0.00 -0.10 -0.15 -0.28 0.43 11 1 0.01 -0.00 -0.01 -0.15 0.02 0.05 0.05 0.39 0.38 12 6 -0.03 -0.06 0.01 0.30 0.54 -0.10 0.00 -0.00 -0.00 13 1 0.03 -0.02 0.01 -0.21 0.15 -0.08 -0.01 0.01 -0.00 14 6 0.02 0.06 -0.01 -0.20 -0.48 0.10 -0.00 -0.00 0.00 15 1 -0.03 0.02 -0.01 0.22 -0.21 0.09 0.00 -0.00 -0.00 16 1 0.03 0.00 0.00 -0.27 -0.04 -0.03 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 2675.8625 2721.3310 2724.3038 Red. masses -- 1.0883 1.0775 1.0768 Frc consts -- 4.5912 4.7014 4.7087 IR Inten -- 89.3759 18.5469 23.7942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 -0.03 2 1 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.46 0.32 3 1 -0.00 -0.00 0.00 0.02 0.00 0.00 0.53 0.16 0.02 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.02 5 1 -0.01 -0.06 -0.04 -0.00 -0.01 -0.01 -0.06 -0.45 -0.30 6 6 0.01 -0.01 -0.06 -0.00 -0.00 0.00 -0.00 -0.01 0.00 7 1 0.05 0.38 0.34 0.00 0.03 0.03 0.01 0.10 0.11 8 1 -0.14 -0.28 0.47 0.01 0.02 -0.03 0.05 0.09 -0.16 9 6 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.12 -0.23 0.36 -0.03 -0.05 0.09 -0.02 -0.03 0.06 11 1 0.04 0.33 0.32 -0.01 -0.08 -0.09 -0.00 -0.05 -0.06 12 6 0.00 -0.00 -0.00 0.02 -0.03 0.01 -0.00 0.00 -0.00 13 1 -0.01 0.01 -0.00 -0.36 0.45 -0.18 0.02 -0.02 0.01 14 6 0.00 -0.00 -0.00 -0.06 0.02 -0.02 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 0.28 -0.45 0.17 -0.01 0.02 -0.01 16 1 0.00 0.00 0.00 0.51 0.15 0.04 -0.03 -0.01 -0.00 37 38 39 A A A Frequencies -- 2729.8369 2740.8233 2746.9977 Red. masses -- 1.0465 1.0625 1.0843 Frc consts -- 4.5948 4.7028 4.8207 IR Inten -- 20.2638 16.7459 86.5679 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 1 -0.00 -0.17 -0.12 0.00 0.18 0.13 0.00 -0.06 -0.04 3 1 -0.16 -0.05 -0.01 0.20 0.06 0.01 -0.09 -0.03 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 5 1 0.00 -0.01 -0.01 0.03 0.25 0.17 -0.02 -0.14 -0.09 6 6 -0.01 -0.03 0.00 0.01 0.04 -0.01 -0.00 -0.01 0.00 7 1 0.04 0.29 0.31 -0.03 -0.31 -0.33 0.00 0.04 0.04 8 1 0.09 0.17 -0.33 -0.10 -0.20 0.39 0.02 0.04 -0.07 9 6 0.01 0.04 -0.00 0.01 0.04 -0.00 0.00 -0.01 0.00 10 1 -0.15 -0.25 0.46 -0.11 -0.19 0.34 0.05 0.08 -0.14 11 1 -0.03 -0.35 -0.39 -0.02 -0.26 -0.29 0.01 0.10 0.11 12 6 0.01 0.01 -0.00 0.01 -0.01 0.00 0.03 -0.05 0.02 13 1 0.01 -0.02 0.01 -0.11 0.14 -0.06 -0.46 0.57 -0.23 14 6 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 -0.02 0.01 15 1 -0.04 0.08 -0.03 -0.07 0.11 -0.04 -0.18 0.30 -0.11 16 1 -0.13 -0.04 -0.01 -0.17 -0.05 -0.01 -0.39 -0.12 -0.03 40 41 42 A A A Frequencies -- 2755.3927 2792.2900 2793.5564 Red. masses -- 1.0802 1.0552 1.0554 Frc consts -- 4.8317 4.8472 4.8528 IR Inten -- 105.3666 119.3507 87.3851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 -0.04 0.02 0.02 0.03 -0.02 -0.02 2 1 -0.01 0.20 0.14 -0.04 -0.43 -0.30 0.03 0.40 0.27 3 1 0.32 0.10 0.02 0.48 0.18 0.04 -0.44 -0.16 -0.04 4 6 -0.01 -0.05 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.08 0.63 0.42 -0.00 -0.03 -0.02 0.00 0.03 0.02 6 6 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.03 0.26 0.26 -0.00 -0.02 -0.02 0.00 0.02 0.02 8 1 0.06 0.11 -0.22 -0.00 -0.01 0.02 0.01 0.01 -0.02 9 6 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.03 0.06 -0.11 -0.00 -0.01 0.01 -0.01 -0.01 0.02 11 1 0.01 0.10 0.11 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 12 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.05 0.06 -0.03 -0.02 0.02 -0.01 -0.01 0.02 -0.01 14 6 0.00 -0.00 0.00 -0.02 -0.04 0.01 -0.02 -0.04 0.01 15 1 -0.02 0.03 -0.01 -0.27 0.38 -0.15 -0.29 0.41 -0.16 16 1 -0.04 -0.01 -0.00 0.45 0.10 0.05 0.50 0.12 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 158.690511168.555441266.68148 X 1.00000 0.00202 -0.00231 Y -0.00199 0.99988 0.01532 Z 0.00234 -0.01532 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54580 0.07412 0.06838 Rotational constants (GHZ): 11.37271 1.54442 1.42478 Zero-point vibrational energy 343973.6 (Joules/Mol) 82.21165 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.37 56.07 104.16 268.18 468.41 (Kelvin) 607.75 765.85 796.57 846.08 1128.00 1316.99 1352.76 1378.56 1401.95 1471.39 1495.46 1499.36 1542.04 1604.29 1691.15 1707.16 1739.45 1801.28 1819.98 1834.35 1854.65 1867.25 1916.36 1932.40 1938.43 2577.26 2588.79 3819.67 3849.97 3915.39 3919.67 3927.63 3943.43 3952.32 3964.40 4017.48 4019.30 Zero-point correction= 0.131013 (Hartree/Particle) Thermal correction to Energy= 0.138749 Thermal correction to Enthalpy= 0.139693 Thermal correction to Gibbs Free Energy= 0.097441 Sum of electronic and zero-point Energies= 0.161876 Sum of electronic and thermal Energies= 0.169612 Sum of electronic and thermal Enthalpies= 0.170556 Sum of electronic and thermal Free Energies= 0.128304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.066 26.080 88.927 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.954 Vibrational 85.289 20.118 22.843 Vibration 1 0.593 1.984 6.012 Vibration 2 0.594 1.981 5.311 Vibration 3 0.598 1.967 4.087 Vibration 4 0.632 1.858 2.263 Vibration 5 0.710 1.624 1.282 Vibration 6 0.785 1.422 0.884 Vibration 7 0.887 1.179 0.582 Vibration 8 0.909 1.132 0.537 Vibration 9 0.945 1.057 0.471 Q Log10(Q) Ln(Q) Total Bot 0.151499D-44 -44.819590 -103.200920 Total V=0 0.276678D+16 15.441975 35.556460 Vib (Bot) 0.298768D-57 -57.524666 -132.455437 Vib (Bot) 1 0.756661D+01 0.878902 2.023746 Vib (Bot) 2 0.530956D+01 0.725059 1.669509 Vib (Bot) 3 0.284791D+01 0.454527 1.046587 Vib (Bot) 4 0.107515D+01 0.031469 0.072459 Vib (Bot) 5 0.575480D+00 -0.239970 -0.552550 Vib (Bot) 6 0.414920D+00 -0.382036 -0.879670 Vib (Bot) 7 0.299812D+00 -0.523150 -1.204599 Vib (Bot) 8 0.282463D+00 -0.549039 -1.264209 Vib (Bot) 9 0.257036D+00 -0.590006 -1.358538 Vib (V=0) 0.545631D+03 2.736899 6.301943 Vib (V=0) 1 0.808312D+01 0.907579 2.089778 Vib (V=0) 2 0.583305D+01 0.765896 1.763540 Vib (V=0) 3 0.339147D+01 0.530388 1.221264 Vib (V=0) 4 0.168573D+01 0.226787 0.522196 Vib (V=0) 5 0.126235D+01 0.101180 0.232975 Vib (V=0) 6 0.114974D+01 0.060599 0.139533 Vib (V=0) 7 0.108300D+01 0.034628 0.079734 Vib (V=0) 8 0.107427D+01 0.031113 0.071641 Vib (V=0) 9 0.106220D+01 0.026206 0.060341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.173492D+06 5.239279 12.063887 hexadiene anti4 pm6 IR Spectrum 22222222 22 11 11111111111 11111 77777777 66 77 33322222211 10000 9999 7 555 4 3 1 99544322 75 99 44398765087 17432 7541 8 853 2 2 8 732 42571041 65 91 73289552975 52293 4805 4 842 2 6 6 297 XXXXXXXX XX XX XXXXXXXXXXX XXXXX XXXX X XXX X X X XXX XXXXXXXX X XX XX XXXXXX XXX X X X X XXXXXXXX X XX XXXX XXX X X XXXX X X XXX XX X XXXX X XX XX X XXXX X XX XX XXXX X XX XXXX X XX XXXX X XX XXXX X XX XXXX X X XXXX X X XXXX X X XXXX X X XXXX X X XX X XX X XX X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000153 -0.000000031 0.000000676 2 1 0.000000291 0.000000017 -0.000000251 3 1 0.000000027 -0.000000085 -0.000000412 4 6 0.000000179 0.000000599 0.000000651 5 1 -0.000000260 -0.000000551 -0.000000442 6 6 -0.000000165 -0.000000436 0.000000206 7 1 -0.000000197 -0.000000332 -0.000000005 8 1 0.000000397 0.000000115 -0.000000378 9 6 -0.000000620 0.000000427 -0.000000215 10 1 -0.000000279 -0.000000100 0.000000165 11 1 -0.000000315 -0.000000053 -0.000000160 12 6 0.000000689 -0.000000154 0.000000346 13 1 0.000000066 0.000000005 -0.000000119 14 6 0.000000487 0.000001033 0.000000121 15 1 -0.000000162 -0.000000176 -0.000000130 16 1 0.000000014 -0.000000277 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001033 RMS 0.000000350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 1 10:36:47 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000001181 RMS 0.000000262 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 --- 0.00010 0.00030 0.00169 0.01970 0.02003 Eigenvalues --- 0.02139 0.02201 0.03304 0.03413 0.03676 Eigenvalues --- 0.03981 0.04537 0.04572 0.07436 0.08125 Eigenvalues --- 0.08580 0.08608 0.09848 0.10594 0.10651 Eigenvalues --- 0.11153 0.11302 0.11361 0.14123 0.14545 Eigenvalues --- 0.16399 0.20527 0.25291 0.25381 0.26840 Eigenvalues --- 0.26915 0.27067 0.27423 0.27699 0.28208 Eigenvalues --- 0.28221 0.28608 0.35596 0.41814 0.45979 Eigenvalues --- 0.78837 0.79014 Angle between quadratic step and forces= 83.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 8.70D-05 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04064 0.00000 0.00000 0.00000 0.00000 2.04064 R2 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R3 2.51625 0.00000 0.00000 -0.00000 -0.00000 2.51625 R4 2.06326 -0.00000 0.00000 -0.00000 -0.00000 2.06326 R5 2.83567 0.00000 0.00000 0.00000 0.00000 2.83567 R6 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 R7 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 R8 2.90103 0.00000 0.00000 0.00000 0.00000 2.90104 R9 2.10155 -0.00000 0.00000 -0.00000 -0.00000 2.10155 R10 2.10128 -0.00000 0.00000 -0.00000 -0.00000 2.10128 R11 2.83426 -0.00000 0.00000 -0.00000 -0.00000 2.83425 R12 2.06869 -0.00000 0.00000 0.00000 0.00000 2.06869 R13 2.51563 -0.00000 0.00000 -0.00000 -0.00000 2.51563 R14 2.03912 0.00000 0.00000 0.00000 0.00000 2.03912 R15 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 A1 1.96961 -0.00000 0.00000 -0.00000 -0.00000 1.96960 A2 2.16308 0.00000 0.00000 0.00000 0.00000 2.16308 A3 2.15050 0.00000 0.00000 0.00000 0.00000 2.15050 A4 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 A5 2.15815 0.00000 0.00000 0.00000 0.00000 2.15815 A6 2.00529 -0.00000 0.00000 -0.00000 -0.00000 2.00529 A7 1.94110 0.00000 0.00000 0.00000 0.00000 1.94111 A8 1.89995 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A9 1.94646 -0.00000 0.00000 -0.00000 -0.00000 1.94646 A10 1.84193 -0.00000 0.00000 -0.00000 -0.00000 1.84193 A11 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A12 1.91964 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90198 0.00000 0.00000 0.00000 0.00000 1.90198 A14 1.91362 0.00000 0.00000 0.00000 0.00000 1.91362 A15 2.00716 -0.00000 0.00000 -0.00000 -0.00000 2.00716 A16 1.84119 -0.00000 0.00000 0.00000 0.00000 1.84119 A17 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A18 1.89254 -0.00000 0.00000 -0.00000 -0.00000 1.89254 A19 1.97187 0.00000 0.00000 0.00000 0.00000 1.97187 A20 2.20831 -0.00000 0.00000 -0.00000 -0.00000 2.20830 A21 2.10299 0.00000 0.00000 0.00000 0.00000 2.10299 A22 2.17280 0.00000 0.00000 0.00000 0.00000 2.17280 A23 2.14452 0.00000 0.00000 0.00000 0.00000 2.14452 A24 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 D1 -3.13855 0.00000 0.00000 0.00000 0.00000 -3.13854 D2 0.01961 0.00000 0.00000 0.00000 0.00000 0.01961 D3 0.00281 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D4 -3.12222 -0.00000 0.00000 -0.00001 -0.00001 -3.12223 D5 -0.22560 0.00000 0.00000 0.00004 0.00004 -0.22556 D6 1.79658 -0.00000 0.00000 0.00004 0.00004 1.79661 D7 -2.36545 0.00000 0.00000 0.00004 0.00004 -2.36541 D8 2.93158 0.00000 0.00000 0.00003 0.00003 2.93161 D9 -1.32944 -0.00000 0.00000 0.00003 0.00003 -1.32940 D10 0.79173 -0.00000 0.00000 0.00003 0.00003 0.79176 D11 0.98586 0.00000 0.00000 -0.00001 -0.00001 0.98585 D12 -1.02129 0.00000 0.00000 -0.00001 -0.00001 -1.02130 D13 3.12431 0.00000 0.00000 -0.00001 -0.00001 3.12430 D14 -1.17066 0.00000 0.00000 -0.00001 -0.00001 -1.17068 D15 3.10538 -0.00000 0.00000 -0.00002 -0.00002 3.10536 D16 0.96779 -0.00000 0.00000 -0.00001 -0.00001 0.96778 D17 3.09556 0.00000 0.00000 -0.00001 -0.00001 3.09555 D18 1.08841 -0.00000 0.00000 -0.00002 -0.00002 1.08840 D19 -1.04917 -0.00000 0.00000 -0.00001 -0.00001 -1.04918 D20 -3.00278 0.00000 0.00000 0.00003 0.00003 -3.00275 D21 0.14635 -0.00000 0.00000 0.00002 0.00002 0.14637 D22 -0.86331 0.00000 0.00000 0.00003 0.00003 -0.86328 D23 2.28582 0.00000 0.00000 0.00002 0.00002 2.28585 D24 1.13154 -0.00000 0.00000 0.00003 0.00003 1.13156 D25 -2.00252 -0.00000 0.00000 0.00002 0.00002 -2.00250 D26 -0.00631 -0.00000 0.00000 -0.00000 -0.00000 -0.00631 D27 3.13575 0.00000 0.00000 0.00000 0.00000 3.13575 D28 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D29 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.462338D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0799 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0799 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3315 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0918 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5006 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1095 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1114 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5352 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1121 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1119 -DE/DX = 0.0 ! ! R11 R(9,12) 1.4998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0947 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3312 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0791 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8501 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9355 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2145 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4461 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.6531 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8946 -DE/DX = 0.0 ! ! A7 A(4,6,7) 111.217 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.8593 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.5241 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.5347 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5423 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.9874 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.9755 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6422 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.0019 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.4923 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8668 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4347 -DE/DX = 0.0 ! ! A19 A(9,12,13) 112.9798 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.5266 -DE/DX = 0.0 ! ! A21 A(13,12,14) 120.4923 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.492 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.872 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.636 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8254 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1237 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1607 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.8901 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -12.9257 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 102.9362 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -135.53 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 167.9671 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -76.1711 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 45.3627 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 56.4854 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.5156 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.0099 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -67.074 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.925 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.4505 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.3625 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.3615 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -60.113 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -172.0466 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 8.3851 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -49.4638 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 130.968 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.8322 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -114.736 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3617 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.6651 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9003 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1265 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:47 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.183498D+00 0.466405D+00 0.155576D+01 x -0.490246D-01 -0.124608D+00 -0.415648D+00 y 0.168189D+00 0.427493D+00 0.142596D+01 z 0.545953D-01 0.138767D+00 0.462878D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.460929D+02 0.683027D+01 0.759970D+01 aniso 0.347141D+02 0.514410D+01 0.572358D+01 xx 0.621420D+02 0.920850D+01 0.102458D+02 yx 0.335283D+01 0.496838D+00 0.552807D+00 yy 0.489989D+02 0.726089D+01 0.807883D+01 zx -0.821450D+01 -0.121726D+01 -0.135439D+01 zy 0.321144D+01 0.475887D+00 0.529495D+00 zz 0.271378D+02 0.402141D+01 0.447442D+01 First dipole hyperpolarizability, Beta (input orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) -0.397492D+00 -0.343402D-02 -0.127450D-02 _|_(z) -0.132497D+00 -0.114467D-02 -0.424834D-03 x -0.609738D+01 -0.526766D-01 -0.195504D-01 y 0.552727D+01 0.477513D-01 0.177224D-01 z -0.198746D+01 -0.171701D-01 -0.637251D-02 || 0.169327D+01 0.146285D-01 0.542922D-02 xxx 0.881022D+01 0.761134D-01 0.282487D-01 xxy -0.166816D+02 -0.144116D+00 -0.534873D-01 yxy -0.846205D+01 -0.731055D-01 -0.271324D-01 yyy 0.147216D+02 0.127183D+00 0.472028D-01 xxz -0.373962D+01 -0.323074D-01 -0.119906D-01 yxz -0.698913D+01 -0.603807D-01 -0.224097D-01 yyz -0.252194D+00 -0.217876D-02 -0.808626D-03 zxz -0.238062D+01 -0.205667D-01 -0.763314D-02 zyz 0.380244D+01 0.328501D-01 0.121920D-01 zzz 0.332933D+01 0.287628D-01 0.106750D-01 ---------------------------------------------------------------------- Dipole orientation: 6 4.79059303 1.34281186 -2.26954185 1 3.99127514 1.90225759 -4.06183919 1 6.78387089 1.75634880 -2.12716303 6 3.47251690 0.25786541 -0.42101073 1 4.35897856 -0.27237286 1.36507036 6 0.71325621 -0.36629083 -0.61576076 1 -0.16081789 0.56866381 -2.27642274 1 0.50608987 -2.42811863 -0.95738553 6 -0.72129684 0.38931655 1.78988151 1 -0.41866758 2.43735012 2.15113453 1 0.10763347 -0.60143809 3.44718032 6 -3.50704273 -0.13006696 1.73637421 1 -4.50819321 0.66491204 3.36277762 6 -4.75637156 -1.41826277 -0.02661939 1 -3.89399401 -2.25478049 -1.67420720 1 -6.77170364 -1.73483525 0.05171411 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.183498D+00 0.466405D+00 0.155576D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.183498D+00 0.466405D+00 0.155576D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.460929D+02 0.683027D+01 0.759970D+01 aniso 0.347141D+02 0.514410D+01 0.572358D+01 xx 0.565473D+02 0.837945D+01 0.932339D+01 yx 0.153814D+02 0.227929D+01 0.253605D+01 yy 0.323142D+02 0.478847D+01 0.532789D+01 zx -0.307747D+01 -0.456033D+00 -0.507406D+00 zy 0.729184D+00 0.108054D+00 0.120226D+00 zz 0.494173D+02 0.732288D+01 0.814781D+01 First dipole hyperpolarizability, Beta (dipole orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) 0.122077D+01 0.105465D-01 0.391421D-02 _|_(z) 0.406922D+00 0.351549D-02 0.130474D-02 x -0.524980D+01 -0.453542D-01 -0.168327D-01 y 0.261947D+01 0.226302D-01 0.839898D-02 z 0.610383D+01 0.527323D-01 0.195711D-01 || 0.169327D+01 0.146285D-01 0.542922D-02 xxx -0.670144D+01 -0.578952D-01 -0.214872D-01 xxy -0.161817D+01 -0.139797D-01 -0.518843D-02 yxy 0.193495D+01 0.167164D-01 0.620414D-02 yyy 0.217262D+01 0.187697D-01 0.696619D-02 xxz -0.205534D+02 -0.177565D+00 -0.659017D-01 yxz -0.766829D+00 -0.662480D-02 -0.245873D-02 yyz 0.518645D+01 0.448069D-01 0.166296D-01 zxz 0.301656D+01 0.260608D-01 0.967220D-02 zyz 0.318709D+00 0.275339D-02 0.102189D-02 zzz 0.174016D+02 0.150336D+00 0.557957D-01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX1-135-12-2\Freq\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P Geo 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LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 0 minutes 29.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:47 2020.