Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_anti3.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_anti3.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2290667.pbs/Gau-349677.inp" -scrdir="/tmp/pbs.2290667.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 349697. 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_anti3 %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 10:36:11 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.2 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) ------------------- hexadiene anti3 pm6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.61157 0.47116 0.00002 H -2.20011 1.4616 -0.00069 H -3.68309 0.40759 0.00005 C -1.86528 -0.6134 0.00013 H -2.34915 -1.57534 0.00073 C -0.35273 -0.68147 -0.00041 H -0.03645 -1.24879 0.87086 H -0.03707 -1.24765 -0.8727 C 0.35273 0.68147 0.00035 H 0.03704 1.24767 0.8726 H 0.03648 1.24878 -0.87095 C 1.86528 0.6134 -0.00013 H 2.34915 1.57534 -0.00073 C 2.61157 -0.47116 0.00004 H 2.20011 -1.4616 0.00078 H 3.68309 -0.40759 0.00007 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 10:36:12 2020, MaxMem= 8126464000 cpu: 8.5 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) 1.0725 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5141 estimate D2E/DX2 ! ! R6 R(6,7) 1.0867 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,9) 1.5347 estimate D2E/DX2 ! ! R9 R(9,10) 1.0868 estimate D2E/DX2 ! ! R10 R(9,11) 1.0867 estimate D2E/DX2 ! ! R11 R(9,12) 1.5141 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0725 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9549 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.9085 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1366 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.7654 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1091 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.1255 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.2961 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.2925 estimate D2E/DX2 ! ! A9 A(4,6,9) 114.7886 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.6783 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.235 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.2418 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.2417 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.235 estimate D2E/DX2 ! ! A15 A(6,9,12) 114.7886 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6784 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.2925 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.2961 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.1255 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1091 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.7654 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.9085 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1366 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.9548 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9912 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.013 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0294 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9748 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.3992 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -122.2811 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0622 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.5967 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 57.723 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -179.9338 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.1687 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.1745 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9973 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -63.6595 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9973 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.1691 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9974 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.6542 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.174 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 179.9337 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -0.0629 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -57.7232 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 122.2802 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 57.5966 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -122.4 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0131 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9745 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9904 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.029 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 10:36:13 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 -2.611566 0.471160 0.000023 2 1 0 -2.200107 1.461599 -0.000692 3 1 0 -3.683091 0.407586 0.000045 4 6 0 -1.865280 -0.613395 0.000132 5 1 0 -2.349145 -1.575343 0.000729 6 6 0 -0.352726 -0.681474 -0.000412 7 1 0 -0.036445 -1.248794 0.870856 8 1 0 -0.037074 -1.247652 -0.872696 9 6 0 0.352726 0.681474 0.000345 10 1 0 0.037038 1.247669 0.872604 11 1 0 0.036482 1.248776 -0.870948 12 6 0 1.865281 0.613395 -0.000134 13 1 0 2.349145 1.575343 -0.000733 14 6 0 2.611566 -0.471160 0.000044 15 1 0 2.200107 -1.461599 0.000778 16 1 0 3.683091 -0.407587 0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072506 0.000000 3 H 1.073409 1.819392 0.000000 4 C 1.316511 2.101835 2.084907 0.000000 5 H 2.063260 3.040597 2.389858 1.076787 0.000000 6 C 2.535927 2.829413 3.503910 1.514085 2.187394 7 H 3.216806 3.575928 4.098772 2.122859 2.492456 8 H 3.216203 3.574793 4.098162 2.122840 2.493176 9 C 2.971743 2.669373 4.045100 2.568314 3.520416 10 H 2.894731 2.411064 3.912347 2.800639 3.797819 11 H 2.894034 2.409350 3.911707 2.800564 3.798248 12 C 4.479106 4.152930 5.552188 3.927098 4.748891 13 H 5.082113 4.550674 6.144227 4.748890 5.656921 14 C 5.307455 5.185340 6.355698 4.479105 5.082113 15 H 5.185340 5.282705 6.172995 4.152929 4.550674 16 H 6.355698 6.172996 7.411150 5.552187 6.144227 6 7 8 9 10 6 C 0.000000 7 H 1.086735 0.000000 8 H 1.086772 1.743552 0.000000 9 C 1.534696 2.152946 2.153061 0.000000 10 H 2.153060 2.497545 3.046012 1.086771 0.000000 11 H 2.152947 3.045826 2.497512 1.086735 1.743552 12 C 2.568315 2.800524 2.800681 1.514086 2.122840 13 H 3.520416 3.798218 3.797850 2.187394 2.493176 14 C 2.971743 2.893958 2.894807 2.535927 3.216198 15 H 2.669373 2.409250 2.411163 2.829413 3.574784 16 H 4.045100 3.911630 3.912423 3.503910 4.098157 11 12 13 14 15 11 H 0.000000 12 C 2.122859 0.000000 13 H 2.492455 1.076786 0.000000 14 C 3.216810 1.316511 2.063260 0.000000 15 H 3.575935 2.101835 3.040597 1.072506 0.000000 16 H 4.098776 2.084907 2.389859 1.073409 1.819391 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 -2.611566 -0.471160 -0.000023 2 1 0 -2.200107 -1.461599 0.000692 3 1 0 -3.683091 -0.407586 -0.000045 4 6 0 -1.865280 0.613395 -0.000132 5 1 0 -2.349145 1.575343 -0.000729 6 6 0 -0.352726 0.681474 0.000412 7 1 0 -0.036445 1.248794 -0.870856 8 1 0 -0.037074 1.247652 0.872696 9 6 0 0.352726 -0.681474 -0.000345 10 1 0 0.037038 -1.247669 -0.872604 11 1 0 0.036482 -1.248776 0.870948 12 6 0 1.865281 -0.613395 0.000134 13 1 0 2.349145 -1.575343 0.000733 14 6 0 2.611566 0.471160 -0.000044 15 1 0 2.200107 1.461599 -0.000778 16 1 0 3.683091 0.407587 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3623432 1.6763264 1.4871482 Leave Link 202 at Thu Oct 1 10:36:13 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= 103.170985292 ECS= 2.921212120 EG= 0.288732870 EHC= 0.000550905 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.381481187 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 138.3804247245 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 10:36:13 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 10:36:14 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 10:36:14 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 10:36:14 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= 0.137848299234861 DIIS: error= 2.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.137848299234861 IErMin= 1 ErrMin= 2.26D-02 ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-02 BMatP= 3.44D-02 IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-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=8.44D-03 MaxDP=6.18D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.446014865343045E-01 Delta-E= -0.093246812701 Rises=F Damp=F DIIS: error= 6.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.446014865343045E-01 IErMin= 2 ErrMin= 6.50D-03 ErrMax= 6.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 3.44D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.50D-02 Coeff-Com: -0.352D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.329D+00 0.133D+01 RMSDP=3.22D-03 MaxDP=2.23D-02 DE=-9.32D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.359762503850334E-01 Delta-E= -0.008625236149 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.359762503850334E-01 IErMin= 3 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-05 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.139D+00-0.600D+00 0.146D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.138D+00-0.592D+00 0.145D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=7.31D-04 MaxDP=6.36D-03 DE=-8.63D-03 OVMax= 5.82D-03 Cycle 4 Pass 1 IDiag 3: E= 0.356332632774183E-01 Delta-E= -0.000342987108 Rises=F Damp=F DIIS: error= 4.00D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.356332632774183E-01 IErMin= 4 ErrMin= 4.00D-04 ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 6.23D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03 Coeff-Com: -0.794D-01 0.350D+00-0.107D+01 0.180D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.791D-01 0.349D+00-0.106D+01 0.180D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=3.33D-04 MaxDP=3.01D-03 DE=-3.43D-04 OVMax= 2.98D-03 Cycle 5 Pass 1 IDiag 3: E= 0.355851376336318E-01 Delta-E= -0.000048125644 Rises=F Damp=F DIIS: error= 1.21D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.355851376336318E-01 IErMin= 5 ErrMin= 1.21D-04 ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-07 BMatP= 6.65D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 Coeff-Com: 0.599D-01-0.268D+00 0.883D+00-0.172D+01 0.204D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.599D-01-0.268D+00 0.882D+00-0.172D+01 0.204D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=1.28D-03 DE=-4.81D-05 OVMax= 1.39D-03 Cycle 6 Pass 1 IDiag 3: E= 0.355801595887613E-01 Delta-E= -0.000004978045 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.355801595887613E-01 IErMin= 6 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 5.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.532D-01-0.183D+00 0.362D+00-0.532D+00 0.131D+01 Coeff: -0.118D-01 0.532D-01-0.183D+00 0.362D+00-0.532D+00 0.131D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.84D-04 DE=-4.98D-06 OVMax= 1.87D-04 Cycle 7 Pass 1 IDiag 3: E= 0.355800388462058E-01 Delta-E= -0.000000120743 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.355800388462058E-01 IErMin= 7 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.716D-02 0.273D-01-0.523D-01 0.837D-01-0.455D+00 Coeff-Com: 0.140D+01 Coeff: 0.155D-02-0.716D-02 0.273D-01-0.523D-01 0.837D-01-0.455D+00 Coeff: 0.140D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=3.47D-05 DE=-1.21D-07 OVMax= 3.77D-05 Cycle 8 Pass 1 IDiag 3: E= 0.355800328530620E-01 Delta-E= -0.000000005993 Rises=F Damp=F DIIS: error= 3.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.355800328530620E-01 IErMin= 8 ErrMin= 3.95D-07 ErrMax= 3.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-04 0.255D-03-0.227D-02 0.393D-02-0.932D-02 0.136D+00 Coeff-Com: -0.553D+00 0.142D+01 Coeff: -0.391D-04 0.255D-03-0.227D-02 0.393D-02-0.932D-02 0.136D+00 Coeff: -0.553D+00 0.142D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=2.63D-06 DE=-5.99D-09 OVMax= 5.75D-06 Cycle 9 Pass 1 IDiag 3: E= 0.355800327315592E-01 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 8.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.355800327315592E-01 IErMin= 9 ErrMin= 8.23D-08 ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-13 BMatP= 2.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-05-0.250D-04 0.701D-03-0.114D-02 0.308D-02-0.562D-01 Coeff-Com: 0.237D+00-0.692D+00 0.151D+01 Coeff: -0.225D-05-0.250D-04 0.701D-03-0.114D-02 0.308D-02-0.562D-01 Coeff: 0.237D+00-0.692D+00 0.151D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=4.40D-07 DE=-1.22D-10 OVMax= 6.06D-07 Cycle 10 Pass 1 IDiag 3: E= 0.355800327276370E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.355800327276370E-01 IErMin=10 ErrMin= 1.29D-08 ErrMax= 1.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-14 BMatP= 7.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-07 0.128D-04-0.264D-03 0.426D-03-0.112D-02 0.204D-01 Coeff-Com: -0.862D-01 0.255D+00-0.650D+00 0.146D+01 Coeff: -0.487D-07 0.128D-04-0.264D-03 0.426D-03-0.112D-02 0.204D-01 Coeff: -0.862D-01 0.255D+00-0.650D+00 0.146D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=7.23D-08 DE=-3.92D-12 OVMax= 1.12D-07 Cycle 11 Pass 1 IDiag 3: E= 0.355800327275801E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.47D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.355800327275801E-01 IErMin=11 ErrMin= 3.47D-09 ErrMax= 3.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-15 BMatP= 2.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-06-0.855D-05 0.118D-03-0.195D-03 0.485D-03-0.827D-02 Coeff-Com: 0.347D-01-0.102D+00 0.268D+00-0.721D+00 0.153D+01 Coeff: 0.765D-06-0.855D-05 0.118D-03-0.195D-03 0.485D-03-0.827D-02 Coeff: 0.347D-01-0.102D+00 0.268D+00-0.721D+00 0.153D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=2.05D-08 DE=-5.68D-14 OVMax= 3.21D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.355800327276E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0007 KE=-5.064201609023D+01 PE=-2.048766905010D+02 EE= 1.171738618994D+02 Leave Link 502 at Thu Oct 1 10:36:14 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 -- -1.06698 -1.00293 -0.92011 -0.85313 -0.72854 Alpha occ. eigenvalues -- -0.67233 -0.61352 -0.57868 -0.57059 -0.52497 Alpha occ. eigenvalues -- -0.51127 -0.46959 -0.45127 -0.44692 -0.42366 Alpha occ. eigenvalues -- -0.37674 -0.37424 Alpha virt. eigenvalues -- 0.04730 0.04760 0.14156 0.15011 0.16705 Alpha virt. eigenvalues -- 0.20500 0.20693 0.20901 0.22198 0.22262 Alpha virt. eigenvalues -- 0.22381 0.23341 0.23432 0.24056 0.24394 Alpha virt. eigenvalues -- 0.24611 0.25052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.376100 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846329 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872766 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.270143 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 0.853058 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853028 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853028 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853059 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080145 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 0.872766 0.000000 0.000000 0.000000 14 C 0.000000 4.376100 0.000000 0.000000 15 H 0.000000 0.000000 0.846329 0.000000 16 H 0.000000 0.000000 0.000000 0.848430 Mulliken charges: 1 1 C -0.376100 2 H 0.153671 3 H 0.151570 4 C -0.080146 5 H 0.127234 6 C -0.270143 7 H 0.146942 8 H 0.146972 9 C -0.270143 10 H 0.146972 11 H 0.146941 12 C -0.080145 13 H 0.127234 14 C -0.376100 15 H 0.153671 16 H 0.151570 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070859 4 C 0.047089 6 C 0.023771 9 C 0.023770 12 C 0.047089 14 C -0.070859 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 1.383804247245D+02 E-N=-2.048766905384D+02 KE=-5.064201609023D+01 Leave Link 601 at Thu Oct 1 10:36:15 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 10:36:15 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 10:36:15 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 10:36:15 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 7.09125485D-07 8.66452027D-07 3.94773687D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005546358 0.014207521 -0.000051039 2 1 -0.002637416 0.005765918 0.000011716 3 1 -0.004869770 0.004307356 0.000018758 4 6 0.019935028 -0.011798294 0.000015366 5 1 -0.000369740 -0.011327270 0.000000675 6 6 -0.013880658 0.010092033 0.000014066 7 1 0.003783070 -0.007126544 0.009945631 8 1 0.003775793 -0.007095500 -0.009944912 9 6 0.013881228 -0.010092275 -0.000013810 10 1 -0.003776032 0.007096034 0.009945044 11 1 -0.003782944 0.007126262 -0.009945769 12 6 -0.019936093 0.011798708 -0.000015999 13 1 0.000369877 0.011327415 -0.000001455 14 6 0.005546810 -0.014208117 0.000052076 15 1 0.002637360 -0.005765918 -0.000011800 16 1 0.004869845 -0.004307329 -0.000018547 ------------------------------------------------------------------- Cartesian Forces: Max 0.019936093 RMS 0.008170661 Leave Link 716 at Thu Oct 1 10:36:15 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (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 0.027403112 RMS 0.006374761 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 = .63748D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00307 0.00580 0.00580 0.01676 0.01676 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03841 Eigenvalues --- 0.03841 0.05320 0.05320 0.09706 0.09706 Eigenvalues --- 0.13056 0.13056 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28994 0.30943 0.30943 Eigenvalues --- 0.35188 0.35188 0.35193 0.35193 0.36385 Eigenvalues --- 0.36385 0.36803 0.36803 0.36915 0.36915 Eigenvalues --- 0.62809 0.62809 RFO step: Lambda=-6.59679876D-03 EMin= 3.06992273D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02597265 RMS(Int)= 0.00020836 Iteration 2 RMS(Cart)= 0.00026923 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000241 ITry= 1 IFail=0 DXMaxC= 7.00D-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 2.02674 0.00431 0.00000 0.01148 0.01148 2.03822 R2 2.02845 0.00461 0.00000 0.01230 0.01230 2.04074 R3 2.48785 0.02740 0.00000 0.04317 0.04317 2.53102 R4 2.03483 0.01029 0.00000 0.02776 0.02776 2.06260 R5 2.86121 -0.00645 0.00000 -0.02042 -0.02042 2.84079 R6 2.05363 0.01280 0.00000 0.03569 0.03569 2.08932 R7 2.05370 0.01278 0.00000 0.03564 0.03564 2.08934 R8 2.90015 0.00255 0.00000 0.00861 0.00861 2.90877 R9 2.05370 0.01278 0.00000 0.03564 0.03564 2.08934 R10 2.05363 0.01279 0.00000 0.03569 0.03569 2.08932 R11 2.86121 -0.00645 0.00000 -0.02042 -0.02042 2.84079 R12 2.03483 0.01029 0.00000 0.02776 0.02776 2.06260 R13 2.48784 0.02740 0.00000 0.04318 0.04318 2.53102 R14 2.02674 0.00431 0.00000 0.01148 0.01148 2.03822 R15 2.02845 0.00461 0.00000 0.01230 0.01230 2.04075 A1 2.02379 -0.00624 0.00000 -0.03747 -0.03747 1.98633 A2 2.14516 0.00318 0.00000 0.01907 0.01907 2.16423 A3 2.11423 0.00306 0.00000 0.01840 0.01840 2.13263 A4 2.07285 0.00569 0.00000 0.03280 0.03280 2.10564 A5 2.21847 -0.00169 0.00000 -0.00746 -0.00746 2.21102 A6 1.99187 -0.00400 0.00000 -0.02534 -0.02534 1.96653 A7 1.89012 0.00041 0.00000 0.00143 0.00143 1.89156 A8 1.89006 0.00041 0.00000 0.00143 0.00144 1.89150 A9 2.00344 -0.00150 0.00000 -0.00622 -0.00622 1.99722 A10 1.86189 -0.00052 0.00000 -0.00383 -0.00384 1.85805 A11 1.90651 0.00063 0.00000 0.00367 0.00367 1.91018 A12 1.90663 0.00062 0.00000 0.00355 0.00355 1.91018 A13 1.90663 0.00062 0.00000 0.00356 0.00356 1.91018 A14 1.90651 0.00063 0.00000 0.00367 0.00367 1.91018 A15 2.00344 -0.00150 0.00000 -0.00623 -0.00622 1.99722 A16 1.86189 -0.00052 0.00000 -0.00383 -0.00384 1.85805 A17 1.89006 0.00041 0.00000 0.00143 0.00144 1.89150 A18 1.89012 0.00041 0.00000 0.00143 0.00143 1.89156 A19 1.99187 -0.00400 0.00000 -0.02534 -0.02534 1.96653 A20 2.21847 -0.00169 0.00000 -0.00745 -0.00745 2.21102 A21 2.07285 0.00569 0.00000 0.03279 0.03279 2.10564 A22 2.14516 0.00318 0.00000 0.01907 0.01907 2.16423 A23 2.11423 0.00306 0.00000 0.01840 0.01840 2.13263 A24 2.02379 -0.00624 0.00000 -0.03747 -0.03747 1.98633 D1 -3.14144 -0.00001 0.00000 -0.00032 -0.00032 3.14143 D2 0.00023 -0.00001 0.00000 -0.00035 -0.00035 -0.00012 D3 -0.00051 0.00002 0.00000 0.00049 0.00049 -0.00002 D4 3.14115 0.00002 0.00000 0.00046 0.00046 -3.14157 D5 2.13627 0.00010 0.00000 0.00154 0.00154 2.13781 D6 -2.13421 -0.00009 0.00000 -0.00148 -0.00148 -2.13568 D7 0.00108 -0.00000 0.00000 -0.00004 -0.00004 0.00104 D8 -1.00525 0.00010 0.00000 0.00151 0.00151 -1.00374 D9 1.00746 -0.00009 0.00000 -0.00151 -0.00151 1.00595 D10 -3.14044 -0.00000 0.00000 -0.00007 -0.00007 -3.14051 D11 1.01523 0.00004 0.00000 -0.00022 -0.00021 1.01502 D12 -1.01534 -0.00004 0.00000 0.00032 0.00032 -1.01502 D13 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D14 -1.11107 0.00008 0.00000 -0.00053 -0.00052 -1.11159 D15 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D16 1.01524 0.00004 0.00000 -0.00030 -0.00029 1.01495 D17 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D18 1.11098 -0.00008 0.00000 0.00055 0.00054 1.11151 D19 -1.01533 -0.00004 0.00000 0.00024 0.00023 -1.01509 D20 3.14044 0.00000 0.00000 0.00007 0.00007 3.14050 D21 -0.00110 0.00000 0.00000 0.00005 0.00005 -0.00105 D22 -1.00746 0.00009 0.00000 0.00150 0.00150 -1.00596 D23 2.13419 0.00009 0.00000 0.00149 0.00149 2.13568 D24 1.00525 -0.00010 0.00000 -0.00151 -0.00151 1.00374 D25 -2.13628 -0.00010 0.00000 -0.00153 -0.00153 -2.13781 D26 -0.00023 0.00001 0.00000 0.00035 0.00035 0.00012 D27 -3.14115 -0.00002 0.00000 -0.00047 -0.00047 3.14157 D28 3.14143 0.00001 0.00000 0.00033 0.00033 -3.14143 D29 0.00051 -0.00002 0.00000 -0.00049 -0.00049 0.00002 Item Value Threshold Converged? Maximum Force 0.027403 0.000450 NO RMS Force 0.006375 0.000300 NO Maximum Displacement 0.069969 0.001800 NO RMS Displacement 0.026078 0.001200 NO Predicted change in Energy=-3.363640D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:15 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 -2.603707 0.483212 -0.000170 2 1 0 -2.204479 1.485186 -0.000609 3 1 0 -3.682908 0.443946 0.000192 4 6 0 -1.849438 -0.623567 0.000069 5 1 0 -2.312119 -1.612128 0.000669 6 6 0 -0.347485 -0.686716 -0.000358 7 1 0 -0.022610 -1.264044 0.884823 8 1 0 -0.023125 -1.262926 -0.886469 9 6 0 0.347486 0.686717 0.000313 10 1 0 0.023098 1.262942 0.886403 11 1 0 0.022639 1.264029 -0.884889 12 6 0 1.849439 0.623567 -0.000065 13 1 0 2.312119 1.612128 -0.000673 14 6 0 2.603706 -0.483213 0.000221 15 1 0 2.204479 -1.485186 0.000667 16 1 0 3.682908 -0.443948 -0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078580 0.000000 3 H 1.079916 1.808295 0.000000 4 C 1.339359 2.138433 2.121603 0.000000 5 H 2.115532 3.099184 2.471134 1.091479 0.000000 6 C 2.541509 2.857549 3.521852 1.503280 2.171675 7 H 3.240089 3.619780 4.134923 2.128450 2.478859 8 H 3.239433 3.618726 4.134440 2.128414 2.479606 9 C 2.958200 2.673963 4.037699 2.557991 3.515421 10 H 2.879947 2.407963 3.897513 2.801945 3.808384 11 H 2.879252 2.406433 3.897048 2.801935 3.808882 12 C 4.455357 4.144471 5.535262 3.903464 4.724076 13 H 5.043787 4.518382 6.107782 4.724076 5.637322 14 C 5.296332 5.195502 6.354616 4.455356 5.043787 15 H 5.195502 5.316204 6.195392 4.144470 4.518381 16 H 6.354616 6.195393 7.419138 5.535261 6.107781 6 7 8 9 10 6 C 0.000000 7 H 1.105621 0.000000 8 H 1.105630 1.771292 0.000000 9 C 1.539254 2.173660 2.173670 0.000000 10 H 2.173671 2.527400 3.086296 1.105630 0.000000 11 H 2.173659 3.086273 2.527370 1.105620 1.771292 12 C 2.557991 2.801905 2.801975 1.503280 2.128414 13 H 3.515420 3.808862 3.808403 2.171675 2.479607 14 C 2.958200 2.879194 2.880003 2.541509 3.239431 15 H 2.673963 2.406358 2.408035 2.857549 3.618724 16 H 4.037698 3.896990 3.897568 3.521853 4.134440 11 12 13 14 15 11 H 0.000000 12 C 2.128450 0.000000 13 H 2.478856 1.091479 0.000000 14 C 3.240090 1.339359 2.115532 0.000000 15 H 3.619781 2.138433 3.099184 1.078580 0.000000 16 H 4.134922 2.121603 2.471136 1.079916 1.808295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 6.41D-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 -2.605870 -0.471407 0.000172 2 1 0 -2.211188 -1.475180 0.000610 3 1 0 -3.684882 -0.427251 -0.000191 4 6 0 -1.846593 0.631942 -0.000068 5 1 0 -2.304789 1.622590 -0.000667 6 6 0 -0.344370 0.688284 0.000360 7 1 0 -0.016881 1.264133 -0.884822 8 1 0 -0.017402 1.263018 0.886470 9 6 0 0.344370 -0.688284 -0.000312 10 1 0 0.017374 -1.263034 -0.886402 11 1 0 0.016910 -1.264118 0.884890 12 6 0 1.846594 -0.631942 0.000067 13 1 0 2.304789 -1.622590 0.000675 14 6 0 2.605869 0.471408 -0.000220 15 1 0 2.211187 1.475181 -0.000666 16 1 0 3.684882 0.427252 0.000114 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0032881 1.6915350 1.4935461 Leave Link 202 at Thu Oct 1 10:36:15 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= 102.926361095 ECS= 2.819594997 EG= 0.286386295 EHC= 0.000478799 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.032821186 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 138.0317647235 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 10:36:15 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 10:36:15 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 10:36:15 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_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000012 -0.000017 0.002239 Ang= 0.26 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:16 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= 0.329772574809510E-01 DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.329772574809510E-01 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-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=5.48D-04 MaxDP=2.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.325748508284107E-01 Delta-E= -0.000402406653 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.325748508284107E-01 IErMin= 2 ErrMin= 3.74D-04 ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: -0.442D+00 0.144D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.440D+00 0.144D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.77D-04 MaxDP=1.25D-03 DE=-4.02D-04 OVMax= 2.01D-03 Cycle 3 Pass 1 IDiag 3: E= 0.325208650292268E-01 Delta-E= -0.000053985799 Rises=F Damp=F DIIS: error= 5.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.325208650292268E-01 IErMin= 3 ErrMin= 5.64D-05 ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 1.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.208D+00-0.727D+00 0.152D+01 Coeff: 0.208D+00-0.727D+00 0.152D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.75D-05 MaxDP=2.98D-04 DE=-5.40D-05 OVMax= 3.26D-04 Cycle 4 Pass 1 IDiag 3: E= 0.325196327972037E-01 Delta-E= -0.000001232232 Rises=F Damp=F DIIS: error= 7.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.325196327972037E-01 IErMin= 4 ErrMin= 7.79D-06 ErrMax= 7.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 2.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.923D-01 0.324D+00-0.742D+00 0.151D+01 Coeff: -0.923D-01 0.324D+00-0.742D+00 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=4.64D-05 DE=-1.23D-06 OVMax= 4.91D-05 Cycle 5 Pass 1 IDiag 3: E= 0.325196067244349E-01 Delta-E= -0.000000026073 Rises=F Damp=F DIIS: error= 9.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.325196067244349E-01 IErMin= 5 ErrMin= 9.51D-07 ErrMax= 9.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-11 BMatP= 5.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-01-0.131D+00 0.303D+00-0.659D+00 0.145D+01 Coeff: 0.373D-01-0.131D+00 0.303D+00-0.659D+00 0.145D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.95D-07 MaxDP=4.82D-06 DE=-2.61D-08 OVMax= 6.15D-06 Cycle 6 Pass 1 IDiag 3: E= 0.325196062472344E-01 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.325196062472344E-01 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-12 BMatP= 9.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-01 0.619D-01-0.143D+00 0.316D+00-0.830D+00 0.161D+01 Coeff: -0.176D-01 0.619D-01-0.143D+00 0.316D+00-0.830D+00 0.161D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=1.62D-06 DE=-4.77D-10 OVMax= 1.65D-06 Cycle 7 Pass 1 IDiag 3: E= 0.325196062119630E-01 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 6.81D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.325196062119630E-01 IErMin= 7 ErrMin= 6.81D-08 ErrMax= 6.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-13 BMatP= 5.67D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.776D-02-0.273D-01 0.631D-01-0.139D+00 0.380D+00-0.872D+00 Coeff-Com: 0.159D+01 Coeff: 0.776D-02-0.273D-01 0.631D-01-0.139D+00 0.380D+00-0.872D+00 Coeff: 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=5.84D-07 DE=-3.53D-11 OVMax= 6.06D-07 Cycle 8 Pass 1 IDiag 3: E= 0.325196062094335E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.325196062094335E-01 IErMin= 8 ErrMin= 2.58D-08 ErrMax= 2.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-14 BMatP= 3.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-02 0.913D-02-0.211D-01 0.467D-01-0.129D+00 0.316D+00 Coeff-Com: -0.818D+00 0.160D+01 Coeff: -0.260D-02 0.913D-02-0.211D-01 0.467D-01-0.129D+00 0.316D+00 Coeff: -0.818D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=2.46D-07 DE=-2.53D-12 OVMax= 2.53D-07 Cycle 9 Pass 1 IDiag 3: E= 0.325196062092061E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.30D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.325196062092061E-01 IErMin= 9 ErrMin= 8.30D-09 ErrMax= 8.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-15 BMatP= 3.33D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-03-0.180D-02 0.416D-02-0.917D-02 0.253D-01-0.668D-01 Coeff-Com: 0.240D+00-0.806D+00 0.161D+01 Coeff: 0.512D-03-0.180D-02 0.416D-02-0.917D-02 0.253D-01-0.668D-01 Coeff: 0.240D+00-0.806D+00 0.161D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.66D-09 MaxDP=8.63D-08 DE=-2.27D-13 OVMax= 8.45D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.325196062092E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0006 KE=-5.056694298508D+01 PE=-2.044361971595D+02 EE= 1.170038950272D+02 Leave Link 502 at Thu Oct 1 10:36:16 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 10:36:16 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 10:36:16 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 10:36:16 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.13969259D-07 3.60614567D-07 1.02126925D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006678278 -0.009862937 0.000011118 2 1 -0.001125340 -0.000072795 -0.000005084 3 1 0.000232554 0.001032928 -0.000003400 4 6 -0.003442440 0.008897589 0.000004810 5 1 -0.001081254 -0.000747275 -0.000004660 6 6 -0.004799315 0.007058608 0.000000530 7 1 0.001550394 -0.001526451 0.001968579 8 1 0.001551084 -0.001523325 -0.001969281 9 6 0.004799440 -0.007058720 -0.000000293 10 1 -0.001551035 0.001523344 0.001969359 11 1 -0.001550567 0.001526542 -0.001968588 12 6 0.003442310 -0.008897717 -0.000004717 13 1 0.001081357 0.000747306 0.000004756 14 6 -0.006678198 0.009862958 -0.000011941 15 1 0.001125312 0.000072833 0.000005208 16 1 -0.000232579 -0.001032888 0.000003604 ------------------------------------------------------------------- Cartesian Forces: Max 0.009862958 RMS 0.003691703 Leave Link 716 at Thu Oct 1 10:36:16 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 0.010615039 RMS 0.002050526 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 = .20505D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.06D-03 DEPred=-3.36D-03 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2190D-01 Trust test= 9.10D-01 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00580 0.00580 0.01714 0.01714 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03865 Eigenvalues --- 0.03865 0.05298 0.05313 0.09666 0.09674 Eigenvalues --- 0.13027 0.13027 0.15040 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16290 0.21946 0.21972 Eigenvalues --- 0.22000 0.22122 0.28612 0.29669 0.30943 Eigenvalues --- 0.32045 0.35188 0.35191 0.35193 0.36265 Eigenvalues --- 0.36385 0.36803 0.36829 0.36915 0.37014 Eigenvalues --- 0.62809 0.82021 RFO step: Lambda=-5.20000089D-04 EMin= 3.06992273D-03 Quartic linear search produced a step of -0.05696. Iteration 1 RMS(Cart)= 0.00343792 RMS(Int)= 0.00002235 Iteration 2 RMS(Cart)= 0.00003029 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001080 ITry= 1 IFail=0 DXMaxC= 7.23D-03 DCOld= 1.00D+10 DXMaxT= 4.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03822 -0.00048 -0.00065 0.00030 -0.00036 2.03786 R2 2.04074 -0.00027 -0.00070 0.00095 0.00025 2.04100 R3 2.53102 -0.01061 -0.00246 -0.01013 -0.01259 2.51843 R4 2.06260 0.00114 -0.00158 0.00664 0.00506 2.06766 R5 2.84079 -0.00129 0.00116 -0.00665 -0.00549 2.83530 R6 2.08932 0.00283 -0.00203 0.01233 0.01030 2.09962 R7 2.08934 0.00283 -0.00203 0.01232 0.01029 2.09963 R8 2.90877 -0.00271 -0.00049 -0.00764 -0.00814 2.90063 R9 2.08934 0.00283 -0.00203 0.01232 0.01029 2.09963 R10 2.08932 0.00283 -0.00203 0.01233 0.01030 2.09962 R11 2.84079 -0.00129 0.00116 -0.00665 -0.00549 2.83530 R12 2.06260 0.00114 -0.00158 0.00664 0.00506 2.06766 R13 2.53102 -0.01062 -0.00246 -0.01013 -0.01259 2.51843 R14 2.03822 -0.00048 -0.00065 0.00030 -0.00036 2.03786 R15 2.04075 -0.00027 -0.00070 0.00095 0.00025 2.04100 A1 1.98633 -0.00139 0.00213 -0.01310 -0.01096 1.97536 A2 2.16423 0.00069 -0.00109 0.00655 0.00547 2.16970 A3 2.13263 0.00070 -0.00105 0.00654 0.00550 2.13812 A4 2.10564 -0.00065 -0.00187 0.00047 -0.00140 2.10424 A5 2.21102 -0.00007 0.00042 -0.00130 -0.00087 2.21015 A6 1.96653 0.00072 0.00144 0.00083 0.00227 1.96880 A7 1.89156 0.00005 -0.00008 0.00384 0.00376 1.89532 A8 1.89150 0.00006 -0.00008 0.00386 0.00379 1.89529 A9 1.99722 0.00123 0.00035 0.00614 0.00648 2.00370 A10 1.85805 -0.00008 0.00022 -0.00657 -0.00638 1.85167 A11 1.91018 -0.00066 -0.00021 -0.00403 -0.00427 1.90591 A12 1.91018 -0.00067 -0.00020 -0.00405 -0.00428 1.90591 A13 1.91018 -0.00067 -0.00020 -0.00405 -0.00428 1.90591 A14 1.91018 -0.00066 -0.00021 -0.00403 -0.00427 1.90591 A15 1.99722 0.00123 0.00035 0.00614 0.00648 2.00370 A16 1.85805 -0.00008 0.00022 -0.00657 -0.00638 1.85167 A17 1.89150 0.00006 -0.00008 0.00386 0.00379 1.89529 A18 1.89156 0.00005 -0.00008 0.00384 0.00376 1.89532 A19 1.96653 0.00072 0.00144 0.00083 0.00227 1.96880 A20 2.21102 -0.00007 0.00042 -0.00130 -0.00087 2.21015 A21 2.10564 -0.00065 -0.00187 0.00047 -0.00140 2.10424 A22 2.16423 0.00069 -0.00109 0.00655 0.00547 2.16970 A23 2.13263 0.00070 -0.00105 0.00654 0.00550 2.13812 A24 1.98633 -0.00139 0.00213 -0.01310 -0.01096 1.97536 D1 3.14143 0.00001 0.00002 0.00017 0.00019 -3.14156 D2 -0.00012 0.00000 0.00002 0.00001 0.00003 -0.00009 D3 -0.00002 -0.00000 -0.00003 0.00006 0.00004 0.00001 D4 -3.14157 -0.00000 -0.00003 -0.00010 -0.00012 3.14149 D5 2.13781 0.00002 -0.00009 0.00189 0.00181 2.13962 D6 -2.13568 -0.00002 0.00008 -0.00181 -0.00173 -2.13742 D7 0.00104 0.00000 0.00000 0.00004 0.00004 0.00109 D8 -1.00374 0.00002 -0.00009 0.00174 0.00166 -1.00208 D9 1.00595 -0.00002 0.00009 -0.00196 -0.00188 1.00407 D10 -3.14051 -0.00000 0.00000 -0.00011 -0.00011 -3.14061 D11 1.01502 -0.00043 0.00001 -0.00624 -0.00621 1.00881 D12 -1.01502 0.00043 -0.00002 0.00626 0.00622 -1.00880 D13 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 D14 -1.11159 -0.00086 0.00003 -0.01247 -0.01241 -1.12400 D15 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 D16 1.01495 -0.00043 0.00002 -0.00621 -0.00618 1.00876 D17 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 D18 1.11151 0.00086 -0.00003 0.01251 0.01246 1.12397 D19 -1.01509 0.00043 -0.00001 0.00628 0.00625 -1.00884 D20 3.14050 0.00000 -0.00000 0.00012 0.00011 3.14061 D21 -0.00105 -0.00000 -0.00000 -0.00003 -0.00004 -0.00108 D22 -1.00596 0.00002 -0.00009 0.00196 0.00189 -1.00407 D23 2.13568 0.00002 -0.00008 0.00181 0.00174 2.13742 D24 1.00374 -0.00002 0.00009 -0.00173 -0.00166 1.00208 D25 -2.13781 -0.00002 0.00009 -0.00188 -0.00181 -2.13962 D26 0.00012 -0.00000 -0.00002 -0.00001 -0.00003 0.00009 D27 3.14157 0.00000 0.00003 0.00010 0.00013 -3.14149 D28 -3.14143 -0.00001 -0.00002 -0.00018 -0.00019 3.14156 D29 0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.010615 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.007229 0.001800 NO RMS Displacement 0.003447 0.001200 NO Predicted change in Energy=-2.731817D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:16 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 -2.600043 0.479773 -0.000136 2 1 0 -2.206516 1.483797 -0.000654 3 1 0 -3.679572 0.446276 0.000139 4 6 0 -1.849366 -0.621389 0.000128 5 1 0 -2.314423 -1.611795 0.000632 6 6 0 -0.350252 -0.682891 -0.000334 7 1 0 -0.019239 -1.263754 0.887080 8 1 0 -0.019773 -1.262632 -0.888688 9 6 0 0.350252 0.682891 0.000316 10 1 0 0.019761 1.262639 0.888661 11 1 0 0.019252 1.263747 -0.887107 12 6 0 1.849367 0.621389 -0.000125 13 1 0 2.314423 1.611795 -0.000629 14 6 0 2.600043 -0.479773 0.000157 15 1 0 2.206517 -1.483797 0.000676 16 1 0 3.679572 -0.446276 -0.000104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078391 0.000000 3 H 1.080048 1.801761 0.000000 4 C 1.332694 2.135267 2.118858 0.000000 5 H 2.110979 3.097472 2.469673 1.094158 0.000000 6 C 2.532459 2.853113 3.515592 1.500375 2.172747 7 H 3.238455 3.622332 4.136291 2.132764 2.484913 8 H 3.237791 3.621232 4.135760 2.132744 2.485603 9 C 2.957279 2.679275 4.036765 2.557239 3.516543 10 H 2.875102 2.407510 3.891142 2.798694 3.807805 11 H 2.874376 2.405882 3.890599 2.798689 3.808262 12 C 4.451663 4.146557 5.531711 3.901938 4.724855 13 H 5.043159 4.522751 6.106260 4.724855 5.640722 14 C 5.287875 5.192169 6.347530 4.451663 5.043159 15 H 5.192169 5.318033 6.194451 4.146557 4.522751 16 H 6.347530 6.194451 7.413073 5.531711 6.106260 6 7 8 9 10 6 C 0.000000 7 H 1.111069 0.000000 8 H 1.111076 1.775769 0.000000 9 C 1.534949 2.170784 2.170785 0.000000 10 H 2.170785 2.526695 3.088288 1.111076 0.000000 11 H 2.170783 3.088282 2.526680 1.111069 1.775769 12 C 2.557239 2.798676 2.798707 1.500375 2.132744 13 H 3.516543 3.808253 3.807814 2.172747 2.485603 14 C 2.957279 2.874353 2.875126 2.532459 3.237792 15 H 2.679276 2.405852 2.407540 2.853113 3.621233 16 H 4.036765 3.890575 3.891166 3.515592 4.135760 11 12 13 14 15 11 H 0.000000 12 C 2.132764 0.000000 13 H 2.484913 1.094158 0.000000 14 C 3.238454 1.332694 2.110979 0.000000 15 H 3.622331 2.135267 3.097472 1.078391 0.000000 16 H 4.136290 2.118859 2.469674 1.080048 1.801761 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= 6.07D-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 -2.601990 -0.469101 0.000137 2 1 0 -2.212586 -1.474731 0.000655 3 1 0 -3.681372 -0.431175 -0.000138 4 6 0 -1.846801 0.628971 -0.000127 5 1 0 -2.307791 1.621277 -0.000631 6 6 0 -0.347448 0.684322 0.000335 7 1 0 -0.014054 1.263823 -0.887080 8 1 0 -0.014592 1.262702 0.888689 9 6 0 0.347447 -0.684322 -0.000315 10 1 0 0.014580 -1.262709 -0.888660 11 1 0 0.014067 -1.263815 0.887108 12 6 0 1.846801 -0.628972 0.000126 13 1 0 2.307790 -1.621277 0.000630 14 6 0 2.601990 0.469101 -0.000156 15 1 0 2.212586 1.474731 -0.000675 16 1 0 3.681372 0.431176 0.000105 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0670892 1.6938643 1.4966761 Leave Link 202 at Thu Oct 1 10:36:16 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= 102.999920420 ECS= 2.823380748 EG= 0.287542498 EHC= 0.000478970 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.111322637 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 138.1102661741 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 10:36:16 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 10:36:16 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 10:36:16 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_anti3.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000003 0.000007 -0.000215 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 10:36:16 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= 0.322555586451472E-01 DIIS: error= 5.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.322555586451472E-01 IErMin= 1 ErrMin= 5.44D-04 ErrMax= 5.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.04D-04 MaxDP=1.12D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.321975538350330E-01 Delta-E= -0.000058004810 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.321975538350330E-01 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 2.04D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.475D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.474D+00 0.147D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=5.90D-04 DE=-5.80D-05 OVMax= 7.00D-04 Cycle 3 Pass 1 IDiag 3: E= 0.321897177595645E-01 Delta-E= -0.000007836075 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.321897177595645E-01 IErMin= 3 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D+00-0.722D+00 0.150D+01 Coeff: 0.224D+00-0.722D+00 0.150D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=8.99D-05 DE=-7.84D-06 OVMax= 1.03D-04 Cycle 4 Pass 1 IDiag 3: E= 0.321896008929912E-01 Delta-E= -0.000000116867 Rises=F Damp=F DIIS: error= 5.78D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.321896008929912E-01 IErMin= 4 ErrMin= 5.78D-06 ErrMax= 5.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 2.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.162D+00 0.523D+00-0.120D+01 0.184D+01 Coeff: -0.162D+00 0.523D+00-0.120D+01 0.184D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.57D-06 MaxDP=4.67D-05 DE=-1.17D-07 OVMax= 5.07D-05 Cycle 5 Pass 1 IDiag 3: E= 0.321895869554112E-01 Delta-E= -0.000000013938 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.321895869554112E-01 IErMin= 5 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D+00-0.361D+00 0.850D+00-0.155D+01 0.195D+01 Coeff: 0.111D+00-0.361D+00 0.850D+00-0.155D+01 0.195D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=2.39D-05 DE=-1.39D-08 OVMax= 2.39D-05 Cycle 6 Pass 1 IDiag 3: E= 0.321895853875276E-01 Delta-E= -0.000000001568 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.321895853875276E-01 IErMin= 6 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-12 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-01 0.144D+00-0.341D+00 0.637D+00-0.898D+00 0.150D+01 Coeff: -0.445D-01 0.144D+00-0.341D+00 0.637D+00-0.898D+00 0.150D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=2.88D-06 DE=-1.57D-09 OVMax= 2.99D-06 Cycle 7 Pass 1 IDiag 3: E= 0.321895853556668E-01 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 6.78D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.321895853556668E-01 IErMin= 7 ErrMin= 6.78D-08 ErrMax= 6.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 4.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-01-0.540D-01 0.128D+00-0.241D+00 0.349D+00-0.741D+00 Coeff-Com: 0.154D+01 Coeff: 0.167D-01-0.540D-01 0.128D+00-0.241D+00 0.349D+00-0.741D+00 Coeff: 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=5.76D-07 DE=-3.19D-11 OVMax= 6.10D-07 Cycle 8 Pass 1 IDiag 3: E= 0.321895853541037E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.321895853541037E-01 IErMin= 8 ErrMin= 1.23D-08 ErrMax= 1.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-15 BMatP= 2.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.597D-02 0.194D-01-0.458D-01 0.862D-01-0.125D+00 0.272D+00 Coeff-Com: -0.661D+00 0.146D+01 Coeff: -0.597D-02 0.194D-01-0.458D-01 0.862D-01-0.125D+00 0.272D+00 Coeff: -0.661D+00 0.146D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.68D-09 MaxDP=8.24D-08 DE=-1.56D-12 OVMax= 8.03D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.321895853541E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 1.0006 KE=-5.057234663483D+01 PE=-2.045856277676D+02 EE= 1.170798978136D+02 Leave Link 502 at Thu Oct 1 10:36:17 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 10:36:17 2020, MaxMem= 8126464000 cpu: 1.5 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 10:36:17 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 10:36:17 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.25133948D-07 1.54824688D-07 3.37170018D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001206703 -0.002340719 0.000000678 2 1 -0.000551331 0.000250873 0.000000181 3 1 -0.000104552 0.000629364 0.000000949 4 6 -0.000334338 0.001281142 -0.000004866 5 1 -0.000337116 -0.000099725 0.000001051 6 6 -0.001114742 0.001850704 0.000001957 7 1 0.000307932 -0.000492672 0.000111303 8 1 0.000307532 -0.000493133 -0.000111248 9 6 0.001114818 -0.001850743 -0.000001933 10 1 -0.000307465 0.000493060 0.000111268 11 1 -0.000308025 0.000492785 -0.000111303 12 6 0.000334274 -0.001281210 0.000004828 13 1 0.000337148 0.000099741 -0.000001027 14 6 -0.001206687 0.002340736 -0.000000673 15 1 0.000551313 -0.000250858 -0.000000196 16 1 0.000104537 -0.000629347 -0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340736 RMS 0.000789352 Leave Link 716 at Thu Oct 1 10:36:17 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 0.001517064 RMS 0.000391345 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 = .39135D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.30D-04 DEPred=-2.73D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 7.0955D-01 1.3682D-01 Trust test= 1.21D+00 RLast= 4.56D-02 DXMaxT set to 4.22D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00580 0.00580 0.01712 0.01712 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03816 Eigenvalues --- 0.03816 0.04817 0.05318 0.09717 0.09857 Eigenvalues --- 0.13071 0.13071 0.13175 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16255 0.21564 0.21967 Eigenvalues --- 0.22000 0.22120 0.29214 0.30661 0.30943 Eigenvalues --- 0.31753 0.35188 0.35191 0.35193 0.36263 Eigenvalues --- 0.36385 0.36803 0.36836 0.36915 0.37050 Eigenvalues --- 0.62809 0.77946 RFO step: Lambda=-3.41320523D-05 EMin= 3.06992270D-03 Quartic linear search produced a step of 0.26360. Iteration 1 RMS(Cart)= 0.00535688 RMS(Int)= 0.00001200 Iteration 2 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 ITry= 1 IFail=0 DXMaxC= 2.22D-02 DCOld= 1.00D+10 DXMaxT= 4.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03786 0.00003 -0.00009 0.00047 0.00038 2.03824 R2 2.04100 0.00008 0.00007 0.00055 0.00062 2.04161 R3 2.51843 -0.00152 -0.00332 0.00060 -0.00272 2.51570 R4 2.06766 0.00023 0.00133 0.00047 0.00180 2.06946 R5 2.83530 0.00011 -0.00145 0.00108 -0.00037 2.83493 R6 2.09962 0.00044 0.00271 0.00035 0.00306 2.10268 R7 2.09963 0.00044 0.00271 0.00035 0.00306 2.10269 R8 2.90063 -0.00024 -0.00214 0.00085 -0.00129 2.89934 R9 2.09963 0.00044 0.00271 0.00035 0.00306 2.10269 R10 2.09962 0.00044 0.00271 0.00035 0.00306 2.10268 R11 2.83530 0.00011 -0.00145 0.00108 -0.00037 2.83493 R12 2.06766 0.00023 0.00133 0.00047 0.00180 2.06946 R13 2.51843 -0.00152 -0.00332 0.00060 -0.00272 2.51570 R14 2.03786 0.00003 -0.00009 0.00047 0.00038 2.03824 R15 2.04100 0.00008 0.00007 0.00055 0.00062 2.04161 A1 1.97536 -0.00084 -0.00289 -0.00532 -0.00821 1.96715 A2 2.16970 0.00039 0.00144 0.00244 0.00388 2.17358 A3 2.13812 0.00045 0.00145 0.00288 0.00433 2.14245 A4 2.10424 -0.00047 -0.00037 -0.00223 -0.00260 2.10165 A5 2.21015 0.00040 -0.00023 0.00230 0.00207 2.21222 A6 1.96880 0.00007 0.00060 -0.00007 0.00052 1.96932 A7 1.89532 -0.00018 0.00099 -0.00065 0.00034 1.89566 A8 1.89529 -0.00018 0.00100 -0.00065 0.00034 1.89563 A9 2.00370 0.00073 0.00171 0.00423 0.00592 2.00963 A10 1.85167 -0.00015 -0.00168 -0.00495 -0.00664 1.84503 A11 1.90591 -0.00015 -0.00112 0.00063 -0.00051 1.90540 A12 1.90591 -0.00014 -0.00113 0.00064 -0.00050 1.90541 A13 1.90591 -0.00014 -0.00113 0.00064 -0.00050 1.90541 A14 1.90591 -0.00015 -0.00112 0.00063 -0.00051 1.90540 A15 2.00370 0.00073 0.00171 0.00423 0.00592 2.00963 A16 1.85167 -0.00015 -0.00168 -0.00495 -0.00664 1.84503 A17 1.89529 -0.00018 0.00100 -0.00065 0.00034 1.89563 A18 1.89532 -0.00018 0.00099 -0.00065 0.00034 1.89566 A19 1.96880 0.00007 0.00060 -0.00007 0.00052 1.96932 A20 2.21015 0.00040 -0.00023 0.00230 0.00207 2.21222 A21 2.10424 -0.00047 -0.00037 -0.00223 -0.00260 2.10165 A22 2.16970 0.00039 0.00144 0.00244 0.00388 2.17358 A23 2.13812 0.00045 0.00145 0.00288 0.00433 2.14245 A24 1.97536 -0.00084 -0.00289 -0.00532 -0.00821 1.96715 D1 -3.14156 -0.00000 0.00005 -0.00011 -0.00006 3.14157 D2 -0.00009 0.00000 0.00001 0.00003 0.00004 -0.00005 D3 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 D4 3.14149 0.00000 -0.00003 0.00013 0.00010 3.14159 D5 2.13962 0.00018 0.00048 0.00317 0.00366 2.14328 D6 -2.13742 -0.00018 -0.00046 -0.00336 -0.00382 -2.14124 D7 0.00109 -0.00000 0.00001 -0.00009 -0.00008 0.00101 D8 -1.00208 0.00018 0.00044 0.00330 0.00375 -0.99833 D9 1.00407 -0.00018 -0.00050 -0.00323 -0.00373 1.00034 D10 -3.14061 0.00000 -0.00003 0.00004 0.00001 -3.14060 D11 1.00881 -0.00017 -0.00164 -0.00260 -0.00424 1.00457 D12 -1.00880 0.00017 0.00164 0.00261 0.00425 -1.00455 D13 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D14 -1.12400 -0.00034 -0.00327 -0.00521 -0.00847 -1.13247 D15 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D16 1.00876 -0.00017 -0.00163 -0.00260 -0.00423 1.00454 D17 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D18 1.12397 0.00034 0.00328 0.00522 0.00849 1.13246 D19 -1.00884 0.00017 0.00165 0.00261 0.00426 -1.00459 D20 3.14061 -0.00000 0.00003 -0.00004 -0.00001 3.14061 D21 -0.00108 0.00000 -0.00001 0.00009 0.00008 -0.00100 D22 -1.00407 0.00018 0.00050 0.00323 0.00373 -1.00033 D23 2.13742 0.00018 0.00046 0.00336 0.00382 2.14124 D24 1.00208 -0.00018 -0.00044 -0.00330 -0.00374 0.99834 D25 -2.13962 -0.00018 -0.00048 -0.00317 -0.00365 -2.14327 D26 0.00009 -0.00000 -0.00001 -0.00003 -0.00004 0.00005 D27 -3.14149 -0.00000 0.00003 -0.00013 -0.00010 -3.14159 D28 3.14156 0.00000 -0.00005 0.00011 0.00006 -3.14156 D29 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.022182 0.001800 NO RMS Displacement 0.005347 0.001200 NO Predicted change in Energy=-3.268864D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:17 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 -2.605413 0.478228 -0.000151 2 1 0 -2.218255 1.484939 -0.000636 3 1 0 -3.685326 0.446668 0.000166 4 6 0 -1.852772 -0.619845 0.000084 5 1 0 -2.318304 -1.611080 0.000608 6 6 0 -0.353825 -0.680661 -0.000321 7 1 0 -0.021876 -1.265461 0.886188 8 1 0 -0.022342 -1.264391 -0.887715 9 6 0 0.353826 0.680661 0.000317 10 1 0 0.022337 1.264394 0.887707 11 1 0 0.021881 1.265458 -0.886196 12 6 0 1.852773 0.619845 -0.000080 13 1 0 2.318305 1.611080 -0.000600 14 6 0 2.605413 -0.478229 0.000157 15 1 0 2.218255 -1.484940 0.000637 16 1 0 3.685326 -0.446669 -0.000154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078591 0.000000 3 H 1.080374 1.797305 0.000000 4 C 1.331253 2.136281 2.120307 0.000000 5 H 2.108943 3.097636 2.470440 1.095110 0.000000 6 C 2.532325 2.857608 3.517068 1.500180 2.173674 7 H 3.240480 3.629771 4.139720 2.134053 2.485415 8 H 3.239869 3.628741 4.139265 2.134035 2.486113 9 C 2.966154 2.694895 4.045924 2.561326 3.520278 10 H 2.882953 2.420340 3.899124 2.802547 3.812335 11 H 2.882270 2.418801 3.898646 2.802533 3.812789 12 C 4.460434 4.161929 5.540806 3.907416 4.730213 13 H 5.052361 4.538313 6.115508 4.730213 5.646278 14 C 5.297879 5.207859 6.358367 4.460434 5.052360 15 H 5.207859 5.338801 6.211551 4.161928 4.538312 16 H 6.358367 6.211552 7.424592 5.540805 6.115508 6 7 8 9 10 6 C 0.000000 7 H 1.112691 0.000000 8 H 1.112695 1.773904 0.000000 9 C 1.534264 2.171016 2.171021 0.000000 10 H 2.171021 2.530241 3.090125 1.112695 0.000000 11 H 2.171016 3.090115 2.530236 1.112691 1.773904 12 C 2.561326 2.802527 2.802552 1.500180 2.134035 13 H 3.520278 3.812784 3.812340 2.173674 2.486111 14 C 2.966154 2.882262 2.882961 2.532325 3.239870 15 H 2.694895 2.418793 2.420348 2.857608 3.628744 16 H 4.045923 3.898637 3.899133 3.517068 4.139266 11 12 13 14 15 11 H 0.000000 12 C 2.134053 0.000000 13 H 2.485417 1.095110 0.000000 14 C 3.240479 1.331253 2.108943 0.000000 15 H 3.629768 2.136281 3.097636 1.078591 0.000000 16 H 4.139719 2.120307 2.470440 1.080374 1.797305 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 6.05D-05 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 -2.607333 -0.467646 0.000152 2 1 0 -2.224265 -1.475921 0.000637 3 1 0 -3.687109 -0.431702 -0.000165 4 6 0 -1.850241 0.627363 -0.000083 5 1 0 -2.311744 1.620479 -0.000607 6 6 0 -0.351059 0.682092 0.000322 7 1 0 -0.016738 1.265539 -0.886188 8 1 0 -0.017208 1.264471 0.887716 9 6 0 0.351059 -0.682092 -0.000316 10 1 0 0.017203 -1.264474 -0.887706 11 1 0 0.016743 -1.265536 0.886197 12 6 0 1.850241 -0.627363 0.000081 13 1 0 2.311744 -1.620479 0.000601 14 6 0 2.607333 0.467647 -0.000157 15 1 0 2.224265 1.475921 -0.000636 16 1 0 3.687109 0.431702 0.000155 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1013255 1.6867734 1.4916985 Leave Link 202 at Thu Oct 1 10:36:17 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= 102.921197689 ECS= 2.821524393 EG= 0.287505912 EHC= 0.000477825 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.030705820 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 138.0296493573 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 10:36:17 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 10:36:17 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 10:36:17 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_anti3.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000003 -0.000003 -0.000061 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 10:36:17 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= 0.321871939570713E-01 DIIS: error= 3.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.321871939570713E-01 IErMin= 1 ErrMin= 3.17D-04 ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-06 BMatP= 7.68D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.36D-04 MaxDP=9.51D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.321628558214400E-01 Delta-E= -0.000024338136 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.321628558214400E-01 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 7.68D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: -0.522D+00 0.152D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.521D+00 0.152D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.10D-05 MaxDP=5.91D-04 DE=-2.43D-05 OVMax= 5.02D-04 Cycle 3 Pass 1 IDiag 3: E= 0.321586518215042E-01 Delta-E= -0.000004204000 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.321586518215042E-01 IErMin= 3 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.204D+00-0.648D+00 0.144D+01 Coeff: 0.204D+00-0.648D+00 0.144D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=6.95D-05 DE=-4.20D-06 OVMax= 9.65D-05 Cycle 4 Pass 1 IDiag 3: E= 0.321585731706477E-01 Delta-E= -0.000000078651 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.321585731706477E-01 IErMin= 4 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.340D+00-0.833D+00 0.160D+01 Coeff: -0.106D+00 0.340D+00-0.833D+00 0.160D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.93D-05 DE=-7.87D-08 OVMax= 3.11D-05 Cycle 5 Pass 1 IDiag 3: E= 0.321585690581685E-01 Delta-E= -0.000000004112 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.321585690581685E-01 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 6.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-01-0.233D+00 0.584D+00-0.132D+01 0.190D+01 Coeff: 0.724D-01-0.233D+00 0.584D+00-0.132D+01 0.190D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=1.22D-05 DE=-4.11D-09 OVMax= 1.21D-05 Cycle 6 Pass 1 IDiag 3: E= 0.321585684635863E-01 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.321585684635863E-01 IErMin= 6 ErrMin= 3.02D-07 ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-12 BMatP= 7.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-01 0.124D+00-0.311D+00 0.731D+00-0.126D+01 0.176D+01 Coeff: -0.384D-01 0.124D+00-0.311D+00 0.731D+00-0.126D+01 0.176D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.69D-07 MaxDP=3.70D-06 DE=-5.95D-10 OVMax= 3.80D-06 Cycle 7 Pass 1 IDiag 3: E= 0.321585684209253E-01 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 5.37D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.321585684209253E-01 IErMin= 7 ErrMin= 5.37D-08 ErrMax= 5.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-13 BMatP= 5.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-01-0.547D-01 0.138D+00-0.328D+00 0.585D+00-0.938D+00 Coeff-Com: 0.158D+01 Coeff: 0.170D-01-0.547D-01 0.138D+00-0.328D+00 0.585D+00-0.938D+00 Coeff: 0.158D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=5.48D-07 DE=-4.27D-11 OVMax= 5.84D-07 Cycle 8 Pass 1 IDiag 3: E= 0.321585684200443E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.99D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.321585684200443E-01 IErMin= 8 ErrMin= 6.99D-09 ErrMax= 6.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-15 BMatP= 1.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-02 0.201D-01-0.508D-01 0.120D+00-0.215D+00 0.349D+00 Coeff-Com: -0.671D+00 0.145D+01 Coeff: -0.625D-02 0.201D-01-0.508D-01 0.120D+00-0.215D+00 0.349D+00 Coeff: -0.671D+00 0.145D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.75D-09 MaxDP=6.16D-08 DE=-8.81D-13 OVMax= 7.41D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.321585684200E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 1.0006 KE=-5.057011537752D+01 PE=-2.044311567302D+02 EE= 1.170037813189D+02 Leave Link 502 at Thu Oct 1 10:36:17 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 10:36:18 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 10:36:18 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 10:36:18 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 6.22834895D-08 3.48678524D-08 1.45577752D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075255 -0.000173916 0.000002822 2 1 -0.000059036 0.000071410 -0.000001246 3 1 -0.000006558 0.000152214 -0.000001272 4 6 0.000483059 -0.000090353 0.000002464 5 1 0.000028236 0.000095644 -0.000001759 6 6 0.000215727 0.000286769 -0.000000824 7 1 -0.000048496 0.000048682 -0.000247474 8 1 -0.000048104 0.000047881 0.000247871 9 6 -0.000215747 -0.000286769 0.000000845 10 1 0.000048103 -0.000047897 -0.000247857 11 1 0.000048484 -0.000048664 0.000247499 12 6 -0.000483056 0.000090370 -0.000002545 13 1 -0.000028235 -0.000095639 0.000001801 14 6 -0.000075225 0.000173892 -0.000002896 15 1 0.000059037 -0.000071414 0.000001281 16 1 0.000006557 -0.000152210 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483059 RMS 0.000155452 Leave Link 716 at Thu Oct 1 10:36:18 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 0.000684149 RMS 0.000165374 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 = .16537D-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= -3.10D-05 DEPred=-3.27D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 7.0955D-01 8.3485D-02 Trust test= 9.49D-01 RLast= 2.78D-02 DXMaxT set to 4.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00307 0.00580 0.00580 0.01709 0.01709 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03769 Eigenvalues --- 0.03769 0.04477 0.05306 0.09780 0.09912 Eigenvalues --- 0.11810 0.13114 0.13114 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16228 0.21959 0.22000 Eigenvalues --- 0.22057 0.23629 0.29086 0.30348 0.30943 Eigenvalues --- 0.35188 0.35191 0.35193 0.36121 0.36336 Eigenvalues --- 0.36385 0.36803 0.36844 0.36915 0.37117 Eigenvalues --- 0.62809 0.78553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.60862708D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -3.10D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7280598735D-03 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.94D-04 Info= 0 Equed=N FErr= 1.18D-15 BErr= 5.07D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.10898 -0.10898 Iteration 1 RMS(Cart)= 0.00195805 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000030 ITry= 1 IFail=0 DXMaxC= 4.66D-03 DCOld= 1.00D+10 DXMaxT= 4.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03824 0.00005 0.00004 0.00012 0.00016 2.03840 R2 2.04161 0.00000 0.00007 0.00000 0.00007 2.04168 R3 2.51570 0.00004 -0.00030 0.00008 -0.00022 2.51549 R4 2.06946 -0.00010 0.00020 -0.00026 -0.00006 2.06940 R5 2.83493 -0.00052 -0.00004 -0.00166 -0.00170 2.83323 R6 2.10268 -0.00024 0.00033 -0.00065 -0.00031 2.10237 R7 2.10269 -0.00024 0.00033 -0.00065 -0.00031 2.10238 R8 2.89934 -0.00068 -0.00014 -0.00230 -0.00244 2.89690 R9 2.10269 -0.00024 0.00033 -0.00065 -0.00031 2.10238 R10 2.10268 -0.00024 0.00033 -0.00065 -0.00031 2.10237 R11 2.83493 -0.00052 -0.00004 -0.00166 -0.00170 2.83323 R12 2.06946 -0.00010 0.00020 -0.00026 -0.00006 2.06940 R13 2.51570 0.00004 -0.00030 0.00008 -0.00022 2.51549 R14 2.03824 0.00005 0.00004 0.00012 0.00016 2.03840 R15 2.04161 0.00000 0.00007 0.00000 0.00007 2.04168 A1 1.96715 -0.00016 -0.00089 -0.00085 -0.00175 1.96540 A2 2.17358 0.00001 0.00042 -0.00001 0.00041 2.17399 A3 2.14245 0.00015 0.00047 0.00087 0.00134 2.14379 A4 2.10165 0.00007 -0.00028 0.00035 0.00007 2.10171 A5 2.21222 -0.00017 0.00023 -0.00080 -0.00058 2.21164 A6 1.96932 0.00010 0.00006 0.00045 0.00051 1.96983 A7 1.89566 0.00011 0.00004 0.00046 0.00050 1.89616 A8 1.89563 0.00011 0.00004 0.00047 0.00050 1.89613 A9 2.00963 -0.00037 0.00065 -0.00168 -0.00103 2.00860 A10 1.84503 -0.00011 -0.00072 -0.00058 -0.00131 1.84372 A11 1.90540 0.00014 -0.00006 0.00070 0.00064 1.90605 A12 1.90541 0.00014 -0.00005 0.00070 0.00065 1.90605 A13 1.90541 0.00014 -0.00005 0.00070 0.00064 1.90605 A14 1.90540 0.00014 -0.00006 0.00070 0.00064 1.90605 A15 2.00963 -0.00037 0.00065 -0.00168 -0.00103 2.00860 A16 1.84503 -0.00011 -0.00072 -0.00058 -0.00131 1.84372 A17 1.89563 0.00011 0.00004 0.00047 0.00050 1.89613 A18 1.89566 0.00011 0.00004 0.00046 0.00050 1.89616 A19 1.96932 0.00010 0.00006 0.00045 0.00051 1.96983 A20 2.21222 -0.00017 0.00023 -0.00080 -0.00058 2.21164 A21 2.10165 0.00007 -0.00028 0.00035 0.00007 2.10171 A22 2.17358 0.00001 0.00042 -0.00001 0.00041 2.17399 A23 2.14245 0.00015 0.00047 0.00087 0.00134 2.14379 A24 1.96715 -0.00016 -0.00089 -0.00085 -0.00175 1.96540 D1 3.14157 0.00000 -0.00001 0.00006 0.00006 -3.14156 D2 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00004 D3 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D4 3.14159 -0.00000 0.00001 -0.00006 -0.00005 3.14153 D5 2.14328 0.00001 0.00040 0.00008 0.00048 2.14375 D6 -2.14124 -0.00001 -0.00042 -0.00012 -0.00054 -2.14177 D7 0.00101 0.00000 -0.00001 -0.00002 -0.00003 0.00098 D8 -0.99833 0.00000 0.00041 0.00002 0.00043 -0.99790 D9 1.00034 -0.00001 -0.00041 -0.00017 -0.00058 0.99976 D10 -3.14060 -0.00000 0.00000 -0.00007 -0.00007 -3.14067 D11 1.00457 0.00001 -0.00046 0.00004 -0.00042 1.00415 D12 -1.00455 -0.00001 0.00046 -0.00003 0.00043 -1.00412 D13 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D14 -1.13247 0.00002 -0.00092 0.00008 -0.00085 -1.13332 D15 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D16 1.00454 0.00001 -0.00046 0.00004 -0.00042 1.00412 D17 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D18 1.13246 -0.00002 0.00093 -0.00007 0.00086 1.13332 D19 -1.00459 -0.00001 0.00046 -0.00003 0.00043 -1.00415 D20 3.14061 0.00000 -0.00000 0.00008 0.00008 3.14068 D21 -0.00100 -0.00000 0.00001 0.00002 0.00003 -0.00097 D22 -1.00033 0.00001 0.00041 0.00018 0.00058 -0.99975 D23 2.14124 0.00001 0.00042 0.00012 0.00054 2.14178 D24 0.99834 -0.00000 -0.00041 -0.00002 -0.00043 0.99791 D25 -2.14327 -0.00001 -0.00040 -0.00008 -0.00048 -2.14375 D26 0.00005 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 D27 -3.14159 0.00000 -0.00001 0.00006 0.00005 -3.14153 D28 -3.14156 -0.00000 0.00001 -0.00006 -0.00006 3.14156 D29 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.004659 0.001800 NO RMS Displacement 0.001958 0.001200 NO Predicted change in Energy=-3.304449D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:18 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 -2.602947 0.478017 -0.000129 2 1 0 -2.215872 1.484849 -0.000612 3 1 0 -3.682946 0.448223 0.000140 4 6 0 -1.850700 -0.620187 0.000100 5 1 0 -2.316447 -1.611284 0.000570 6 6 0 -0.352636 -0.680551 -0.000305 7 1 0 -0.020061 -1.265527 0.885646 8 1 0 -0.020523 -1.264495 -0.887114 9 6 0 0.352636 0.680550 0.000307 10 1 0 0.020522 1.264495 0.887117 11 1 0 0.020062 1.265526 -0.885644 12 6 0 1.850700 0.620187 -0.000096 13 1 0 2.316447 1.611284 -0.000559 14 6 0 2.602948 -0.478017 0.000127 15 1 0 2.215873 -1.484849 0.000603 16 1 0 3.682947 -0.448223 -0.000140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078675 0.000000 3 H 1.080410 1.796358 0.000000 4 C 1.331138 2.136476 2.120997 0.000000 5 H 2.108853 3.097766 2.471617 1.095077 0.000000 6 C 2.531044 2.856677 3.516404 1.499280 2.173205 7 H 3.239729 3.629271 4.139782 2.133518 2.485216 8 H 3.239137 3.628269 4.139320 2.133502 2.485863 9 C 2.962515 2.691492 4.042264 2.558634 3.518026 10 H 2.878948 2.416211 3.894702 2.800053 3.810183 11 H 2.878278 2.414702 3.894209 2.800037 3.810601 12 C 4.455916 4.157481 5.536318 3.903702 4.727005 13 H 5.048241 4.534082 6.111091 4.727005 5.643461 14 C 5.292952 5.203255 6.353769 4.455916 5.048241 15 H 5.203256 5.334742 6.207482 4.157482 4.534083 16 H 6.353769 6.207482 7.420242 5.536318 6.111091 6 7 8 9 10 6 C 0.000000 7 H 1.112525 0.000000 8 H 1.112530 1.772761 0.000000 9 C 1.532973 2.170241 2.170246 0.000000 10 H 2.170246 2.530348 3.089559 1.112530 0.000000 11 H 2.170241 3.089549 2.530347 1.112525 1.772761 12 C 2.558634 2.800036 2.800055 1.499280 2.133502 13 H 3.518026 3.810599 3.810186 2.173205 2.485860 14 C 2.962515 2.878279 2.878948 2.531044 3.239139 15 H 2.691492 2.414705 2.416208 2.856677 3.628273 16 H 4.042265 3.894209 3.894703 3.516404 4.139322 11 12 13 14 15 11 H 0.000000 12 C 2.133518 0.000000 13 H 2.485218 1.095077 0.000000 14 C 3.239727 1.331138 2.108853 0.000000 15 H 3.629268 2.136476 3.097766 1.078675 0.000000 16 H 4.139780 2.120997 2.471617 1.080410 1.796358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.46D-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 -2.604915 -0.467176 0.000129 2 1 0 -2.222035 -1.475611 0.000612 3 1 0 -3.684781 -0.432886 -0.000139 4 6 0 -1.848102 0.627887 -0.000099 5 1 0 -2.309719 1.620914 -0.000569 6 6 0 -0.349799 0.682013 0.000305 7 1 0 -0.014792 1.265600 -0.885646 8 1 0 -0.015258 1.264570 0.887115 9 6 0 0.349799 -0.682013 -0.000306 10 1 0 0.015257 -1.264570 -0.887116 11 1 0 0.014793 -1.265599 0.885645 12 6 0 1.848102 -0.627887 0.000096 13 1 0 2.309719 -1.620914 0.000560 14 6 0 2.604915 0.467176 -0.000126 15 1 0 2.222035 1.475611 -0.000602 16 1 0 3.684781 0.432886 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1007994 1.6901073 1.4942597 Leave Link 202 at Thu Oct 1 10:36:18 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= 102.967272210 ECS= 2.823690429 EG= 0.287764634 EHC= 0.000478398 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.079205672 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 138.0781492092 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 10:36:18 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 10:36:18 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 10:36:18 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_anti3.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 0.000103 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 10:36:18 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= 0.321579117284045E-01 DIIS: error= 8.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.321579117284045E-01 IErMin= 1 ErrMin= 8.24D-05 ErrMax= 8.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.53D-05 MaxDP=2.32D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.321563314177808E-01 Delta-E= -0.000001580311 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.321563314177808E-01 IErMin= 2 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D+00 0.153D+01 Coeff: -0.527D+00 0.153D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=1.45D-04 DE=-1.58D-06 OVMax= 1.28D-04 Cycle 3 Pass 1 IDiag 3: E= 0.321560435641857E-01 Delta-E= -0.000000287854 Rises=F Damp=F DIIS: error= 4.95D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.321560435641857E-01 IErMin= 3 ErrMin= 4.95D-06 ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 6.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D+00-0.621D+00 0.143D+01 Coeff: 0.190D+00-0.621D+00 0.143D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=2.17D-05 DE=-2.88D-07 OVMax= 3.52D-05 Cycle 4 Pass 1 IDiag 3: E= 0.321560370798863E-01 Delta-E= -0.000000006484 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.321560370798863E-01 IErMin= 4 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-01 0.244D+00-0.627D+00 0.146D+01 Coeff: -0.739D-01 0.244D+00-0.627D+00 0.146D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.74D-07 MaxDP=3.04D-06 DE=-6.48D-09 OVMax= 6.54D-06 Cycle 5 Pass 1 IDiag 3: E= 0.321560368894893E-01 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 2.61D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.321560368894893E-01 IErMin= 5 ErrMin= 2.61D-07 ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-12 BMatP= 3.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.516D-01-0.171D+00 0.444D+00-0.117D+01 0.185D+01 Coeff: 0.516D-01-0.171D+00 0.444D+00-0.117D+01 0.185D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=1.95D-06 DE=-1.90D-10 OVMax= 2.00D-06 Cycle 6 Pass 1 IDiag 3: E= 0.321560368630003E-01 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 8.47D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.321560368630003E-01 IErMin= 6 ErrMin= 8.47D-08 ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-13 BMatP= 3.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.276D-01 0.915D-01-0.240D+00 0.665D+00-0.128D+01 0.179D+01 Coeff: -0.276D-01 0.915D-01-0.240D+00 0.665D+00-0.128D+01 0.179D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.65D-08 MaxDP=9.01D-07 DE=-2.65D-11 OVMax= 9.28D-07 Cycle 7 Pass 1 IDiag 3: E= 0.321560368605844E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.321560368605844E-01 IErMin= 7 ErrMin= 1.75D-08 ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-14 BMatP= 2.89D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-01-0.550D-01 0.144D+00-0.401D+00 0.785D+00-0.124D+01 Coeff-Com: 0.175D+01 Coeff: 0.166D-01-0.550D-01 0.144D+00-0.401D+00 0.785D+00-0.124D+01 Coeff: 0.175D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.95D-07 DE=-2.42D-12 OVMax= 1.97D-07 Cycle 8 Pass 1 IDiag 3: E= 0.321560368604139E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.51D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.321560368604139E-01 IErMin= 8 ErrMin= 3.51D-09 ErrMax= 3.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-16 BMatP= 1.58D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-02 0.183D-01-0.478D-01 0.133D+00-0.263D+00 0.426D+00 Coeff-Com: -0.727D+00 0.147D+01 Coeff: -0.551D-02 0.183D-01-0.478D-01 0.133D+00-0.263D+00 0.426D+00 Coeff: -0.727D+00 0.147D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.98D-09 MaxDP=2.32D-08 DE=-1.71D-13 OVMax= 2.27D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.321560368604E-01 A.U. after 9 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.0006 KE=-5.057206016165D+01 PE=-2.045228602311D+02 EE= 1.170489272205D+02 Leave Link 502 at Thu Oct 1 10:36:18 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 10:36:18 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 10:36:19 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 10:36:19 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-3.12985753D-08 4.03157718D-09-3.31162315D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181637 0.000112551 -0.000000757 2 1 -0.000011653 0.000037283 0.000000533 3 1 0.000022961 0.000022536 0.000000539 4 6 -0.000124548 -0.000237011 -0.000000923 5 1 -0.000016130 0.000063340 0.000000123 6 6 0.000218453 -0.000275829 0.000000375 7 1 -0.000027854 -0.000016874 -0.000079706 8 1 -0.000027922 -0.000017301 0.000080030 9 6 -0.000218436 0.000275830 -0.000000373 10 1 0.000027922 0.000017292 -0.000080035 11 1 0.000027862 0.000016883 0.000079701 12 6 0.000124538 0.000237003 0.000000928 13 1 0.000016128 -0.000063340 -0.000000120 14 6 0.000181627 -0.000112549 0.000000773 15 1 0.000011650 -0.000037281 -0.000000534 16 1 -0.000022961 -0.000022534 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275830 RMS 0.000104657 Leave Link 716 at Thu Oct 1 10:36:19 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 0.000344645 RMS 0.000084145 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 = .84145D-04 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= -2.53D-06 DEPred=-3.30D-06 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-03 DXNew= 7.0955D-01 1.8012D-02 Trust test= 7.66D-01 RLast= 6.00D-03 DXMaxT set to 4.22D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00307 0.00580 0.00580 0.01709 0.01709 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03771 Eigenvalues --- 0.03771 0.04145 0.05304 0.09624 0.09774 Eigenvalues --- 0.11934 0.13110 0.13110 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16196 0.21880 0.21955 Eigenvalues --- 0.22000 0.23026 0.29690 0.30943 0.31014 Eigenvalues --- 0.35188 0.35191 0.35193 0.36262 0.36385 Eigenvalues --- 0.36803 0.36812 0.36915 0.36980 0.46952 Eigenvalues --- 0.62809 0.82060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.02841275D-06. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.53D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2237483144D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 3.49D-06 Info= 0 Equed=N FErr= 1.81D-15 BErr= 6.39D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.95109 0.07341 -0.02451 Iteration 1 RMS(Cart)= 0.00042698 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 1.08D-03 DCOld= 1.00D+10 DXMaxT= 4.22D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03840 0.00003 0.00000 0.00005 0.00005 2.03845 R2 2.04168 -0.00002 0.00001 -0.00009 -0.00008 2.04160 R3 2.51549 0.00024 -0.00006 0.00028 0.00022 2.51571 R4 2.06940 -0.00005 0.00005 -0.00022 -0.00017 2.06922 R5 2.83323 0.00031 0.00007 0.00057 0.00064 2.83387 R6 2.10237 -0.00006 0.00009 -0.00034 -0.00025 2.10212 R7 2.10238 -0.00006 0.00009 -0.00034 -0.00025 2.10213 R8 2.89690 0.00034 0.00009 0.00060 0.00069 2.89759 R9 2.10238 -0.00006 0.00009 -0.00034 -0.00025 2.10213 R10 2.10237 -0.00006 0.00009 -0.00034 -0.00025 2.10212 R11 2.83323 0.00031 0.00007 0.00057 0.00064 2.83387 R12 2.06940 -0.00005 0.00005 -0.00022 -0.00017 2.06922 R13 2.51549 0.00024 -0.00006 0.00028 0.00022 2.51571 R14 2.03840 0.00003 0.00000 0.00005 0.00005 2.03845 R15 2.04168 -0.00002 0.00001 -0.00009 -0.00008 2.04160 A1 1.96540 -0.00003 -0.00012 0.00001 -0.00010 1.96530 A2 2.17399 0.00002 0.00008 -0.00005 0.00003 2.17402 A3 2.14379 0.00001 0.00004 0.00003 0.00008 2.14387 A4 2.10171 -0.00007 -0.00007 -0.00020 -0.00027 2.10144 A5 2.21164 0.00005 0.00008 -0.00001 0.00007 2.21171 A6 1.96983 0.00002 -0.00001 0.00021 0.00020 1.97003 A7 1.89616 -0.00002 -0.00002 -0.00006 -0.00007 1.89609 A8 1.89613 -0.00002 -0.00002 -0.00006 -0.00007 1.89606 A9 2.00860 0.00001 0.00020 -0.00028 -0.00009 2.00851 A10 1.84372 -0.00003 -0.00010 -0.00029 -0.00039 1.84333 A11 1.90605 0.00003 -0.00004 0.00034 0.00029 1.90634 A12 1.90605 0.00003 -0.00004 0.00034 0.00029 1.90634 A13 1.90605 0.00003 -0.00004 0.00034 0.00029 1.90634 A14 1.90605 0.00003 -0.00004 0.00034 0.00029 1.90634 A15 2.00860 0.00001 0.00020 -0.00028 -0.00009 2.00851 A16 1.84372 -0.00003 -0.00010 -0.00029 -0.00039 1.84333 A17 1.89613 -0.00002 -0.00002 -0.00006 -0.00007 1.89606 A18 1.89616 -0.00002 -0.00002 -0.00006 -0.00007 1.89608 A19 1.96983 0.00002 -0.00001 0.00021 0.00020 1.97003 A20 2.21164 0.00005 0.00008 -0.00001 0.00007 2.21171 A21 2.10171 -0.00007 -0.00007 -0.00020 -0.00027 2.10144 A22 2.17399 0.00002 0.00007 -0.00005 0.00003 2.17402 A23 2.14379 0.00001 0.00004 0.00003 0.00008 2.14387 A24 1.96540 -0.00003 -0.00012 0.00001 -0.00010 1.96530 D1 -3.14156 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D2 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D4 3.14153 0.00000 0.00000 0.00001 0.00001 3.14155 D5 2.14375 0.00003 0.00007 0.00016 0.00023 2.14398 D6 -2.14177 -0.00003 -0.00007 -0.00024 -0.00030 -2.14208 D7 0.00098 -0.00000 -0.00000 -0.00004 -0.00004 0.00094 D8 -0.99790 0.00003 0.00007 0.00017 0.00024 -0.99767 D9 0.99976 -0.00003 -0.00006 -0.00023 -0.00029 0.99946 D10 -3.14067 -0.00000 0.00000 -0.00003 -0.00003 -3.14070 D11 1.00415 -0.00000 -0.00008 0.00001 -0.00007 1.00408 D12 -1.00412 0.00000 0.00008 -0.00001 0.00007 -1.00405 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 -1.13332 -0.00001 -0.00017 0.00002 -0.00014 -1.13346 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 1.00412 -0.00000 -0.00008 0.00001 -0.00007 1.00405 D17 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D18 1.13332 0.00001 0.00017 -0.00002 0.00014 1.13346 D19 -1.00415 0.00000 0.00008 -0.00001 0.00007 -1.00408 D20 3.14068 0.00000 -0.00000 0.00003 0.00003 3.14071 D21 -0.00097 0.00000 0.00000 0.00004 0.00004 -0.00093 D22 -0.99975 0.00003 0.00006 0.00023 0.00030 -0.99945 D23 2.14178 0.00003 0.00007 0.00024 0.00031 2.14209 D24 0.99791 -0.00003 -0.00007 -0.00017 -0.00024 0.99767 D25 -2.14375 -0.00003 -0.00007 -0.00016 -0.00023 -2.14397 D26 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D27 -3.14153 -0.00000 -0.00000 -0.00001 -0.00001 -3.14155 D28 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D29 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-5.141211D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0787 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3311 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0951 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4993 -DE/DX = 0.0003 ! ! R6 R(6,7) 1.1125 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.1125 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.533 -DE/DX = 0.0003 ! ! R9 R(9,10) 1.1125 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.1125 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.4993 -DE/DX = 0.0003 ! ! R12 R(12,13) 1.0951 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.3311 -DE/DX = 0.0002 ! ! R14 R(14,15) 1.0787 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.6094 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.5605 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.8301 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4194 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 126.7178 -DE/DX = 0.0 ! ! A6 A(5,4,6) 112.8628 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.6418 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.6403 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.084 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.6374 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2086 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2087 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2087 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2086 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.084 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.6374 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6403 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6418 -DE/DX = 0.0 ! ! A19 A(9,12,13) 112.8628 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.7178 -DE/DX = 0.0 ! ! A21 A(13,12,14) 120.4194 -DE/DX = -0.0001 ! ! A22 A(12,14,15) 124.5605 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.8301 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.6094 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9984 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0022 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0005 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9967 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8281 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.7146 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0563 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.1756 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.2818 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.9474 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.5336 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.5319 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9999 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.9345 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9999 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.5318 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9999 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.9344 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.5337 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9477 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.0559 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.2814 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.715 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.1759 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.8277 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0022 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9967 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9984 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 5 0.025 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:19 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 -2.602947 0.478017 -0.000129 2 1 0 -2.215872 1.484849 -0.000612 3 1 0 -3.682946 0.448223 0.000140 4 6 0 -1.850700 -0.620187 0.000100 5 1 0 -2.316447 -1.611284 0.000570 6 6 0 -0.352636 -0.680551 -0.000305 7 1 0 -0.020061 -1.265527 0.885646 8 1 0 -0.020523 -1.264495 -0.887114 9 6 0 0.352636 0.680550 0.000307 10 1 0 0.020522 1.264495 0.887117 11 1 0 0.020062 1.265526 -0.885644 12 6 0 1.850700 0.620187 -0.000096 13 1 0 2.316447 1.611284 -0.000559 14 6 0 2.602948 -0.478017 0.000127 15 1 0 2.215873 -1.484849 0.000603 16 1 0 3.682947 -0.448223 -0.000140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078675 0.000000 3 H 1.080410 1.796358 0.000000 4 C 1.331138 2.136476 2.120997 0.000000 5 H 2.108853 3.097766 2.471617 1.095077 0.000000 6 C 2.531044 2.856677 3.516404 1.499280 2.173205 7 H 3.239729 3.629271 4.139782 2.133518 2.485216 8 H 3.239137 3.628269 4.139320 2.133502 2.485863 9 C 2.962515 2.691492 4.042264 2.558634 3.518026 10 H 2.878948 2.416211 3.894702 2.800053 3.810183 11 H 2.878278 2.414702 3.894209 2.800037 3.810601 12 C 4.455916 4.157481 5.536318 3.903702 4.727005 13 H 5.048241 4.534082 6.111091 4.727005 5.643461 14 C 5.292952 5.203255 6.353769 4.455916 5.048241 15 H 5.203256 5.334742 6.207482 4.157482 4.534083 16 H 6.353769 6.207482 7.420242 5.536318 6.111091 6 7 8 9 10 6 C 0.000000 7 H 1.112525 0.000000 8 H 1.112530 1.772761 0.000000 9 C 1.532973 2.170241 2.170246 0.000000 10 H 2.170246 2.530348 3.089559 1.112530 0.000000 11 H 2.170241 3.089549 2.530347 1.112525 1.772761 12 C 2.558634 2.800036 2.800055 1.499280 2.133502 13 H 3.518026 3.810599 3.810186 2.173205 2.485860 14 C 2.962515 2.878279 2.878948 2.531044 3.239139 15 H 2.691492 2.414705 2.416208 2.856677 3.628273 16 H 4.042265 3.894209 3.894703 3.516404 4.139322 11 12 13 14 15 11 H 0.000000 12 C 2.133518 0.000000 13 H 2.485218 1.095077 0.000000 14 C 3.239727 1.331138 2.108853 0.000000 15 H 3.629268 2.136476 3.097766 1.078675 0.000000 16 H 4.139780 2.120997 2.471617 1.080410 1.796358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 0.00D+00 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 -2.604915 -0.467176 0.000129 2 1 0 -2.222035 -1.475611 0.000612 3 1 0 -3.684781 -0.432886 -0.000139 4 6 0 -1.848102 0.627887 -0.000099 5 1 0 -2.309719 1.620914 -0.000569 6 6 0 -0.349799 0.682013 0.000305 7 1 0 -0.014792 1.265600 -0.885646 8 1 0 -0.015258 1.264570 0.887115 9 6 0 0.349799 -0.682013 -0.000306 10 1 0 0.015257 -1.264570 -0.887116 11 1 0 0.014793 -1.265599 0.885645 12 6 0 1.848102 -0.627887 0.000096 13 1 0 2.309719 -1.620914 0.000560 14 6 0 2.604915 0.467176 -0.000126 15 1 0 2.222035 1.475611 -0.000602 16 1 0 3.684781 0.432886 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1007994 1.6901073 1.4942597 Leave Link 202 at Thu Oct 1 10:36:19 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 -- -1.05722 -0.99189 -0.90733 -0.84835 -0.72671 Alpha occ. eigenvalues -- -0.66819 -0.60626 -0.57239 -0.56806 -0.52148 Alpha occ. eigenvalues -- -0.51124 -0.46406 -0.44858 -0.44560 -0.42134 Alpha occ. eigenvalues -- -0.37117 -0.36867 Alpha virt. eigenvalues -- 0.04653 0.04690 0.14550 0.15351 0.17152 Alpha virt. eigenvalues -- 0.19921 0.20593 0.20790 0.21690 0.22032 Alpha virt. eigenvalues -- 0.22065 0.22924 0.23150 0.23746 0.24020 Alpha virt. eigenvalues -- 0.24492 0.24819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.379632 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847876 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849661 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075005 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.274870 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 0.850768 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850747 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.274870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850747 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850768 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.075005 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 0.871443 0.000000 0.000000 0.000000 14 C 0.000000 4.379632 0.000000 0.000000 15 H 0.000000 0.000000 0.847876 0.000000 16 H 0.000000 0.000000 0.000000 0.849661 Mulliken charges: 1 1 C -0.379632 2 H 0.152124 3 H 0.150339 4 C -0.075005 5 H 0.128557 6 C -0.274870 7 H 0.149232 8 H 0.149253 9 C -0.274870 10 H 0.149253 11 H 0.149232 12 C -0.075005 13 H 0.128557 14 C -0.379632 15 H 0.152124 16 H 0.150339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077168 4 C 0.053552 6 C 0.023615 9 C 0.023615 12 C 0.053552 14 C -0.077168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 N-N= 1.380781492092D+02 E-N=-2.045228602163D+02 KE=-5.057206016165D+01 Leave Link 601 at Thu Oct 1 10:36:19 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-CX1-137-2-2\FOpt\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P opt freq pm6\\hexadiene anti3 pm6\\0,1\C,-2.6029474037,0.4780166541,-0.000 128557\H,-2.2158720098,1.4848489491,-0.0006116274\H,-3.6829464148,0.44 82227975,0.000139727\C,-1.8507001055,-0.6201871004,0.0000996742\H,-2.3 164469518,-1.6112838406,0.0005695514\C,-0.352635742,-0.6805508593,-0.0 003045037\H,-0.020060502,-1.2655270984,0.8856463929\H,-0.0205227844,-1 .2644953252,-0.8871144851\C,0.3526359265,0.6805504822,0.0003072166\H,0 .0205219799,1.2644953934,0.8871165417\H,0.0200615818,1.2655262456,-0.8 856443334\C,1.8507003143,0.6201868499,-0.000095522\H,2.3164470663,1.61 12836394,-0.0005588791\C,2.6029477605,-0.4780168101,0.0001266953\H,2.2 158725162,-1.4848491669,0.0006029702\H,3.6829467685,-0.4482228105,-0.0 001398618\\Version=ES64L-G16RevC.01\State=1-A\HF=0.032156\RMSD=2.982e- 09\RMSF=1.047e-04\Dipole=0.,0.,0.0000003\PG=C01 [X(C6H10)]\\@ The archive entry for this job was punched. THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Leave Link 9999 at Thu Oct 1 10:36:19 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 Job cpu time: 0 days 0 hours 1 minutes 0.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:19 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 10:36:19 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_anti3.chk" ------------------- hexadiene anti3 pm6 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-2.6029474037,0.4780166541,-0.000128557 H,0,-2.2158720098,1.4848489491,-0.0006116274 H,0,-3.6829464148,0.4482227975,0.000139727 C,0,-1.8507001055,-0.6201871004,0.0000996742 H,0,-2.3164469518,-1.6112838406,0.0005695514 C,0,-0.352635742,-0.6805508593,-0.0003045037 H,0,-0.020060502,-1.2655270984,0.8856463929 H,0,-0.0205227844,-1.2644953252,-0.8871144851 C,0,0.3526359265,0.6805504822,0.0003072166 H,0,0.0205219799,1.2644953934,0.8871165417 H,0,0.0200615818,1.2655262456,-0.8856443334 C,0,1.8507003143,0.6201868499,-0.000095522 H,0,2.3164470663,1.6112836394,-0.0005588791 C,0,2.6029477605,-0.4780168101,0.0001266953 H,0,2.2158725162,-1.4848491669,0.0006029702 H,0,3.6829467685,-0.4482228105,-0.0001398618 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 10:36:19 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) 1.0787 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3311 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4993 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1125 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1125 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.533 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1125 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1125 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.4993 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3311 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0787 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.6094 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.5605 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.8301 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.4194 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 126.7178 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 112.8628 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 108.6418 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 108.6403 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 115.084 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.6374 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.2086 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.2087 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.2087 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.2086 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 115.084 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.6374 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.6403 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.6418 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 112.8628 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 126.7178 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 120.4194 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 124.5605 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 122.8301 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.6094 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9984 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0022 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0005 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9967 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 122.8281 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -122.7146 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 0.0563 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -57.1756 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 57.2818 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -179.9474 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 57.5336 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -57.5319 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 179.9999 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -64.9345 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 179.9999 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 57.5318 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 179.9999 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 64.9344 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -57.5337 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 179.9477 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -0.0559 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -57.2814 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 122.715 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 57.1759 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -122.8277 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 0.0022 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.9967 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.9984 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.0005 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 10:36:20 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 -2.602947 0.478017 -0.000129 2 1 0 -2.215872 1.484849 -0.000612 3 1 0 -3.682946 0.448223 0.000140 4 6 0 -1.850700 -0.620187 0.000100 5 1 0 -2.316447 -1.611284 0.000570 6 6 0 -0.352636 -0.680551 -0.000305 7 1 0 -0.020061 -1.265527 0.885646 8 1 0 -0.020523 -1.264495 -0.887114 9 6 0 0.352636 0.680550 0.000307 10 1 0 0.020522 1.264495 0.887117 11 1 0 0.020062 1.265526 -0.885644 12 6 0 1.850700 0.620187 -0.000096 13 1 0 2.316447 1.611284 -0.000559 14 6 0 2.602948 -0.478017 0.000127 15 1 0 2.215873 -1.484849 0.000603 16 1 0 3.682947 -0.448223 -0.000140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078675 0.000000 3 H 1.080410 1.796358 0.000000 4 C 1.331138 2.136476 2.120997 0.000000 5 H 2.108853 3.097766 2.471617 1.095077 0.000000 6 C 2.531044 2.856677 3.516404 1.499280 2.173205 7 H 3.239729 3.629271 4.139782 2.133518 2.485216 8 H 3.239137 3.628269 4.139320 2.133502 2.485863 9 C 2.962515 2.691492 4.042264 2.558634 3.518026 10 H 2.878948 2.416211 3.894702 2.800053 3.810183 11 H 2.878278 2.414702 3.894209 2.800037 3.810601 12 C 4.455916 4.157481 5.536318 3.903702 4.727005 13 H 5.048241 4.534082 6.111091 4.727005 5.643461 14 C 5.292952 5.203255 6.353769 4.455916 5.048241 15 H 5.203256 5.334742 6.207482 4.157482 4.534083 16 H 6.353769 6.207482 7.420242 5.536318 6.111091 6 7 8 9 10 6 C 0.000000 7 H 1.112525 0.000000 8 H 1.112530 1.772761 0.000000 9 C 1.532973 2.170241 2.170246 0.000000 10 H 2.170246 2.530348 3.089559 1.112530 0.000000 11 H 2.170241 3.089549 2.530347 1.112525 1.772761 12 C 2.558634 2.800036 2.800055 1.499280 2.133502 13 H 3.518026 3.810599 3.810186 2.173205 2.485860 14 C 2.962515 2.878279 2.878948 2.531044 3.239139 15 H 2.691492 2.414705 2.416208 2.856677 3.628273 16 H 4.042265 3.894209 3.894703 3.516404 4.139322 11 12 13 14 15 11 H 0.000000 12 C 2.133518 0.000000 13 H 2.485218 1.095077 0.000000 14 C 3.239727 1.331138 2.108853 0.000000 15 H 3.629268 2.136476 3.097766 1.078675 0.000000 16 H 4.139780 2.120997 2.471617 1.080410 1.796358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 6.28D-16 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 -2.604915 -0.467176 0.000129 2 1 0 -2.222035 -1.475611 0.000612 3 1 0 -3.684781 -0.432886 -0.000139 4 6 0 -1.848102 0.627887 -0.000099 5 1 0 -2.309719 1.620914 -0.000569 6 6 0 -0.349799 0.682013 0.000305 7 1 0 -0.014792 1.265600 -0.885646 8 1 0 -0.015258 1.264570 0.887115 9 6 0 0.349799 -0.682013 -0.000306 10 1 0 0.015257 -1.264570 -0.887116 11 1 0 0.014793 -1.265599 0.885645 12 6 0 1.848102 -0.627887 0.000096 13 1 0 2.309719 -1.620914 0.000560 14 6 0 2.604915 0.467176 -0.000126 15 1 0 2.222035 1.475611 -0.000602 16 1 0 3.684781 0.432886 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1007994 1.6901073 1.4942597 Leave Link 202 at Thu Oct 1 10:36:20 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= 102.967272210 ECS= 2.823690429 EG= 0.287764634 EHC= 0.000478398 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.079205672 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 138.0781492092 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 10:36:20 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 10:36:20 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 10:36:20 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_anti3.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 10:36:20 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= 0.321560368604423E-01 DIIS: error= 5.98D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.321560368604423E-01 IErMin= 1 ErrMin= 5.98D-10 ErrMax= 5.98D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-17 BMatP= 2.90D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.57D-10 MaxDP=2.08D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.321560368604E-01 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0006 KE=-5.057206016168D+01 PE=-2.045228602163D+02 EE= 1.170489272056D+02 Leave Link 502 at Thu Oct 1 10:36:20 2020, MaxMem= 8126464000 cpu: 0.8 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 10:36:20 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 10:36:20 2020, MaxMem= 8126464000 cpu: 1.4 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 10:36:20 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (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 10:36:20 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=2.68D-01 Max=2.51D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=2.99D-02 Max=2.05D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.13D-03 Max=4.58D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.79D-04 Max=7.50D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.16D-04 Max=7.68D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.19D-05 Max=5.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=1.26D-06 Max=5.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 7 RMS=1.73D-07 Max=6.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=2.01D-08 Max=8.47D-08 NDo= 7 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=1.11D-08 NDo= 2 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 45.36 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 10:36:20 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 -- -1.05722 -0.99189 -0.90733 -0.84835 -0.72671 Alpha occ. eigenvalues -- -0.66819 -0.60626 -0.57239 -0.56806 -0.52148 Alpha occ. eigenvalues -- -0.51124 -0.46406 -0.44858 -0.44560 -0.42134 Alpha occ. eigenvalues -- -0.37117 -0.36867 Alpha virt. eigenvalues -- 0.04653 0.04690 0.14550 0.15351 0.17152 Alpha virt. eigenvalues -- 0.19921 0.20593 0.20790 0.21690 0.22032 Alpha virt. eigenvalues -- 0.22065 0.22924 0.23150 0.23746 0.24020 Alpha virt. eigenvalues -- 0.24492 0.24819 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.379632 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847876 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849661 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.075005 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.274870 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 0.850768 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850747 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.274870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850747 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850768 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.075005 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 0.871443 0.000000 0.000000 0.000000 14 C 0.000000 4.379632 0.000000 0.000000 15 H 0.000000 0.000000 0.847876 0.000000 16 H 0.000000 0.000000 0.000000 0.849661 Mulliken charges: 1 1 C -0.379632 2 H 0.152124 3 H 0.150339 4 C -0.075005 5 H 0.128557 6 C -0.274870 7 H 0.149232 8 H 0.149253 9 C -0.274870 10 H 0.149253 11 H 0.149232 12 C -0.075005 13 H 0.128557 14 C -0.379632 15 H 0.152124 16 H 0.150339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077168 4 C 0.053552 6 C 0.023615 9 C 0.023615 12 C 0.053552 14 C -0.077168 APT charges: 1 1 C -0.511318 2 H 0.183397 3 H 0.189885 4 C 0.058618 5 H 0.119471 6 C -0.334573 7 H 0.147254 8 H 0.147266 9 C -0.334573 10 H 0.147266 11 H 0.147254 12 C 0.058618 13 H 0.119471 14 C -0.511318 15 H 0.183397 16 H 0.189885 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.138036 4 C 0.178089 6 C -0.040053 9 C -0.040053 12 C 0.178089 14 C -0.138036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 N-N= 1.380781492092D+02 E-N=-2.045228602132D+02 KE=-5.057206016168D+01 Exact polarizability: 59.606 18.979 56.672 0.002 -0.007 19.801 Approx polarizability: 36.505 14.318 43.352 0.001 -0.007 13.402 Leave Link 601 at Thu Oct 1 10:36:21 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 second derivatives. Leave Link 701 at Thu Oct 1 10:36:21 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 10:36:21 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 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 10:36:21 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-2.91211917D-08 2.47007803D-09-3.30391178D-07 Polarizability= 5.96059233D+01 1.89793670D+01 5.66718007D+01 2.26737964D-03-7.44866536D-03 1.98010590D+01 HyperPolar = 7.24577350D-06-7.24007536D-06-3.87218445D-06 3.38806419D-06-6.40298162D-05-5.04936835D-05 -9.43714364D-05-2.95930073D-07 6.13742407D-07 2.84337363D-05 Full mass-weighted force constant matrix: Low frequencies --- -12.7854 -12.5622 -9.2206 -6.4270 -0.0048 -0.0019 Low frequencies --- 0.0167 52.3421 85.2645 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.0238288 2.7336320 20.3921205 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 -- -12.5622 52.3401 85.2645 Red. masses -- 2.0711 1.4881 2.1443 Frc consts -- 0.0002 0.0024 0.0092 IR Inten -- 0.0637 0.0000 0.1575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.17 -0.00 0.00 0.06 -0.00 0.00 -0.09 2 1 -0.00 0.00 0.49 -0.00 0.00 0.32 -0.00 0.00 0.13 3 1 0.00 -0.00 0.12 0.00 -0.00 -0.08 -0.00 0.00 -0.31 4 6 0.00 -0.00 -0.12 0.00 -0.00 -0.08 0.00 0.00 -0.10 5 1 0.00 -0.00 -0.44 0.00 -0.00 -0.34 0.00 -0.00 -0.33 6 6 -0.00 -0.00 -0.06 -0.00 -0.00 0.11 -0.00 -0.00 0.18 7 1 0.05 0.02 -0.03 0.11 0.19 0.28 0.16 0.07 0.29 8 1 -0.05 -0.02 -0.03 -0.11 -0.19 0.28 -0.16 -0.08 0.29 9 6 -0.00 -0.00 -0.06 0.00 0.00 -0.11 -0.00 -0.00 0.18 10 1 -0.05 -0.02 -0.03 0.11 0.19 -0.28 -0.16 -0.08 0.29 11 1 0.05 0.02 -0.03 -0.11 -0.19 -0.28 0.16 0.07 0.29 12 6 0.00 -0.00 -0.12 -0.00 0.00 0.08 0.00 0.00 -0.10 13 1 0.00 -0.00 -0.44 -0.00 0.00 0.34 0.00 -0.00 -0.33 14 6 -0.00 0.00 0.17 0.00 -0.00 -0.06 -0.00 0.00 -0.09 15 1 -0.00 0.00 0.49 0.00 -0.00 -0.32 -0.00 0.00 0.13 16 1 0.00 -0.00 0.12 -0.00 0.00 0.08 -0.00 0.00 -0.31 4 5 6 A A A Frequencies -- 184.8946 269.8641 510.0599 Red. masses -- 2.8815 3.6594 2.7935 Frc consts -- 0.0580 0.1570 0.4282 IR Inten -- 0.8904 0.0000 5.2402 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.16 -0.00 0.29 -0.04 -0.00 0.12 0.04 0.00 2 1 0.31 -0.09 0.00 0.44 0.02 0.00 0.42 0.14 -0.00 3 1 0.13 -0.36 -0.00 0.29 -0.22 -0.00 0.12 -0.29 0.00 4 6 -0.07 -0.02 -0.00 0.12 0.08 -0.00 -0.08 0.16 -0.00 5 1 -0.23 -0.10 -0.00 0.05 0.03 -0.00 -0.03 0.16 0.00 6 6 -0.07 0.18 0.00 0.10 0.06 0.00 -0.08 -0.16 -0.00 7 1 -0.10 0.20 0.00 0.16 0.02 -0.00 0.02 -0.22 -0.00 8 1 -0.10 0.20 -0.00 0.16 0.02 0.00 0.02 -0.22 0.00 9 6 -0.07 0.18 0.00 -0.10 -0.06 -0.00 -0.08 -0.16 -0.00 10 1 -0.10 0.20 -0.00 -0.16 -0.02 -0.00 0.02 -0.22 0.00 11 1 -0.10 0.20 0.00 -0.16 -0.02 0.00 0.02 -0.22 -0.00 12 6 -0.07 -0.02 -0.00 -0.12 -0.08 0.00 -0.08 0.16 -0.00 13 1 -0.23 -0.10 -0.00 -0.05 -0.03 0.00 -0.03 0.16 0.00 14 6 0.13 -0.16 -0.00 -0.29 0.04 0.00 0.12 0.04 0.00 15 1 0.31 -0.09 0.00 -0.44 -0.02 -0.00 0.42 0.14 -0.00 16 1 0.13 -0.36 -0.00 -0.29 0.22 0.00 0.12 -0.29 0.00 7 8 9 A A A Frequencies -- 543.0195 547.0638 557.1805 Red. masses -- 1.1898 1.1433 2.8250 Frc consts -- 0.2067 0.2016 0.5167 IR Inten -- 0.0000 22.6714 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.00 -0.00 0.02 -0.02 -0.03 0.00 2 1 0.00 0.00 -0.37 -0.00 -0.00 -0.34 -0.39 -0.16 -0.00 3 1 -0.00 -0.00 0.52 -0.00 0.00 0.47 -0.02 0.36 0.00 4 6 -0.00 0.00 -0.09 0.00 -0.00 -0.07 0.19 -0.17 -0.00 5 1 -0.00 0.00 0.12 -0.00 -0.00 0.12 0.18 -0.15 0.00 6 6 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.13 0.02 -0.00 7 1 0.14 0.09 0.10 0.15 0.14 0.17 0.15 0.02 0.01 8 1 -0.14 -0.09 0.10 -0.15 -0.14 0.17 0.15 0.02 -0.01 9 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.13 -0.02 0.00 10 1 0.14 0.09 -0.10 -0.15 -0.14 0.17 -0.15 -0.02 0.01 11 1 -0.14 -0.09 -0.10 0.15 0.14 0.17 -0.15 -0.02 -0.01 12 6 0.00 -0.00 0.09 0.00 -0.00 -0.07 -0.19 0.17 0.00 13 1 0.00 -0.00 -0.12 -0.00 -0.00 0.12 -0.18 0.15 -0.00 14 6 -0.00 -0.00 -0.03 -0.00 -0.00 0.02 0.02 0.03 -0.00 15 1 -0.00 -0.00 0.37 -0.00 -0.00 -0.34 0.39 0.16 0.00 16 1 0.00 0.00 -0.52 -0.00 0.00 0.47 0.02 -0.36 -0.00 10 11 12 A A A Frequencies -- 779.3707 913.4021 959.3210 Red. masses -- 1.2348 1.1970 1.2153 Frc consts -- 0.4419 0.5884 0.6590 IR Inten -- 35.0447 0.0000 16.2929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 2 1 0.00 -0.00 -0.17 -0.00 0.00 0.23 -0.00 -0.00 0.22 3 1 -0.00 -0.00 0.25 0.00 0.00 -0.25 0.00 0.00 -0.14 4 6 -0.00 0.00 -0.04 0.00 -0.00 -0.03 0.00 -0.00 -0.09 5 1 0.00 -0.00 -0.15 -0.00 0.00 0.51 -0.00 0.00 0.60 6 6 -0.00 -0.00 0.09 -0.00 -0.00 -0.08 -0.00 -0.00 0.02 7 1 -0.08 -0.37 -0.22 0.19 0.12 0.09 0.10 -0.13 -0.04 8 1 0.08 0.37 -0.22 -0.19 -0.12 0.09 -0.11 0.13 -0.04 9 6 -0.00 -0.00 0.09 0.00 0.00 0.08 -0.00 -0.00 0.02 10 1 0.08 0.37 -0.22 0.19 0.12 -0.09 -0.11 0.13 -0.04 11 1 -0.08 -0.37 -0.22 -0.19 -0.12 -0.09 0.10 -0.13 -0.04 12 6 -0.00 0.00 -0.04 -0.00 0.00 0.03 0.00 -0.00 -0.09 13 1 0.00 -0.00 -0.15 0.00 -0.00 -0.51 -0.00 0.00 0.60 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.02 15 1 0.00 -0.00 -0.17 0.00 -0.00 -0.23 -0.00 -0.00 0.22 16 1 -0.00 -0.00 0.25 -0.00 -0.00 0.25 0.00 0.00 -0.14 13 14 15 A A A Frequencies -- 961.9264 988.1857 1016.6051 Red. masses -- 1.5684 1.9135 2.0221 Frc consts -- 0.8550 1.1009 1.2313 IR Inten -- 25.2504 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.00 0.12 -0.00 0.00 0.03 -0.05 0.00 2 1 -0.36 -0.16 -0.00 -0.27 -0.11 -0.00 -0.33 -0.16 -0.00 3 1 0.10 0.52 -0.00 0.11 0.51 -0.00 0.01 0.26 -0.00 4 6 0.02 0.02 0.00 0.03 0.02 0.00 -0.09 0.06 0.00 5 1 -0.13 -0.04 -0.00 -0.03 0.00 -0.00 -0.44 -0.11 -0.00 6 6 -0.10 -0.02 -0.00 -0.12 -0.09 -0.00 0.02 0.18 -0.00 7 1 -0.08 -0.04 -0.01 -0.21 -0.04 -0.02 0.12 0.09 0.02 8 1 -0.08 -0.04 0.01 -0.21 -0.04 0.02 0.11 0.09 -0.02 9 6 -0.10 -0.02 -0.00 0.12 0.09 0.00 -0.02 -0.18 0.00 10 1 -0.08 -0.04 0.01 0.21 0.04 -0.02 -0.11 -0.09 0.02 11 1 -0.08 -0.04 -0.01 0.21 0.04 0.02 -0.12 -0.09 -0.02 12 6 0.02 0.02 0.00 -0.03 -0.02 -0.00 0.09 -0.06 -0.00 13 1 -0.13 -0.04 -0.00 0.03 -0.00 0.00 0.44 0.11 0.00 14 6 0.12 -0.02 0.00 -0.12 0.00 -0.00 -0.03 0.05 -0.00 15 1 -0.36 -0.16 -0.00 0.27 0.11 0.00 0.33 0.16 0.00 16 1 0.10 0.52 -0.00 -0.11 -0.51 0.00 -0.01 -0.26 0.00 16 17 18 A A A Frequencies -- 1023.9168 1038.1318 1040.5390 Red. masses -- 1.5039 1.3276 1.6027 Frc consts -- 0.9289 0.8430 1.0224 IR Inten -- 0.0000 179.7114 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 0.00 -0.00 -0.12 0.00 -0.00 -0.12 2 1 -0.00 -0.00 0.35 -0.00 0.00 0.51 0.00 0.00 0.44 3 1 0.00 0.00 0.25 -0.00 0.00 0.47 -0.00 0.00 0.45 4 6 -0.00 0.00 -0.09 -0.00 0.00 0.03 0.00 -0.00 0.09 5 1 -0.00 -0.00 0.39 -0.00 0.00 0.05 0.00 0.00 -0.15 6 6 0.00 0.00 0.11 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 7 1 -0.19 -0.15 -0.10 -0.02 0.02 0.01 0.09 0.12 0.07 8 1 0.19 0.15 -0.10 0.02 -0.02 0.01 -0.09 -0.12 0.07 9 6 -0.00 -0.00 -0.11 -0.00 0.00 -0.00 0.00 0.00 0.07 10 1 -0.19 -0.15 0.10 0.02 -0.02 0.01 0.09 0.12 -0.07 11 1 0.19 0.15 0.10 -0.02 0.02 0.01 -0.09 -0.12 -0.07 12 6 0.00 -0.00 0.09 -0.00 0.00 0.03 -0.00 0.00 -0.09 13 1 0.00 0.00 -0.39 -0.00 0.00 0.05 -0.00 -0.00 0.15 14 6 -0.00 0.00 0.05 0.00 -0.00 -0.12 -0.00 0.00 0.12 15 1 0.00 0.00 -0.35 -0.00 0.00 0.51 -0.00 -0.00 -0.44 16 1 -0.00 -0.00 -0.25 -0.00 0.00 0.47 0.00 -0.00 -0.45 19 20 21 A A A Frequencies -- 1133.8226 1157.2127 1181.5198 Red. masses -- 1.1362 1.7346 1.0853 Frc consts -- 0.8606 1.3686 0.8927 IR Inten -- 0.0017 9.4932 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.06 0.00 -0.00 0.00 -0.01 2 1 0.00 0.00 -0.00 -0.24 -0.12 0.00 0.00 0.00 0.02 3 1 0.00 0.00 0.02 -0.03 0.06 -0.00 -0.00 -0.00 0.01 4 6 0.00 -0.00 -0.06 -0.11 0.07 -0.00 0.00 -0.00 0.03 5 1 -0.00 0.00 0.11 -0.37 -0.07 0.00 0.00 -0.00 -0.01 6 6 -0.00 -0.00 0.04 0.11 0.02 0.00 -0.00 0.00 0.05 7 1 -0.45 0.19 -0.01 0.33 -0.13 0.01 0.38 -0.32 -0.02 8 1 0.45 -0.19 -0.01 0.33 -0.13 -0.01 -0.38 0.32 -0.02 9 6 -0.00 -0.00 0.04 0.11 0.02 0.00 0.00 -0.00 -0.05 10 1 0.45 -0.19 -0.01 0.33 -0.13 -0.01 0.38 -0.32 0.02 11 1 -0.45 0.19 -0.01 0.33 -0.13 0.01 -0.38 0.32 0.02 12 6 0.00 -0.00 -0.06 -0.11 0.07 -0.00 -0.00 0.00 -0.03 13 1 -0.00 0.00 0.11 -0.37 -0.07 0.00 -0.00 0.00 0.01 14 6 0.00 0.00 0.01 -0.01 -0.06 0.00 0.00 -0.00 0.01 15 1 0.00 0.00 -0.00 -0.24 -0.12 0.00 -0.00 -0.00 -0.02 16 1 0.00 0.00 0.02 -0.03 0.06 -0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 1194.3213 1251.0793 1256.8026 Red. masses -- 1.7061 1.1391 1.0982 Frc consts -- 1.4338 1.0505 1.0221 IR Inten -- 0.0000 79.7730 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 2 1 0.22 0.13 -0.00 0.06 0.03 0.00 -0.06 -0.03 -0.00 3 1 0.00 -0.01 0.00 -0.00 0.03 0.00 0.00 -0.03 -0.00 4 6 0.08 -0.05 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 5 1 -0.07 -0.09 0.00 -0.04 -0.04 0.00 0.07 0.04 -0.00 6 6 -0.07 0.12 -0.00 -0.06 -0.04 -0.00 -0.02 -0.06 -0.00 7 1 -0.32 0.30 0.03 0.28 0.26 0.31 0.16 0.35 0.31 8 1 -0.32 0.30 -0.03 0.28 0.26 -0.31 0.16 0.35 -0.31 9 6 0.07 -0.12 0.00 -0.06 -0.04 -0.00 0.02 0.06 0.00 10 1 0.32 -0.30 0.03 0.28 0.26 -0.31 -0.16 -0.35 0.31 11 1 0.32 -0.30 -0.03 0.28 0.26 0.31 -0.16 -0.35 -0.31 12 6 -0.08 0.05 -0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 13 1 0.07 0.09 -0.00 -0.04 -0.04 0.00 -0.07 -0.04 0.00 14 6 0.01 -0.06 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 15 1 -0.22 -0.13 0.00 0.06 0.03 0.00 0.06 0.03 0.00 16 1 -0.00 0.01 -0.00 -0.00 0.03 0.00 -0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1276.5529 1295.3989 1308.6882 Red. masses -- 1.3230 1.2363 1.3297 Frc consts -- 1.2703 1.2223 1.3418 IR Inten -- 21.8781 0.0000 33.7400 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 0.01 -0.05 0.00 -0.01 -0.02 0.00 2 1 -0.22 -0.13 0.00 -0.16 -0.10 0.00 -0.01 -0.03 0.00 3 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.00 4 6 -0.08 0.04 -0.00 -0.06 0.02 -0.00 0.01 -0.02 -0.00 5 1 0.50 0.28 -0.00 0.54 0.28 0.00 0.37 0.15 0.00 6 6 0.05 -0.02 -0.00 0.04 0.06 0.00 -0.09 0.08 0.00 7 1 -0.08 0.18 0.09 -0.18 0.08 -0.05 0.30 -0.26 -0.08 8 1 -0.08 0.18 -0.09 -0.18 0.08 0.05 0.30 -0.26 0.08 9 6 0.05 -0.02 -0.00 -0.04 -0.06 -0.00 -0.09 0.08 0.00 10 1 -0.08 0.18 -0.09 0.18 -0.08 -0.05 0.30 -0.26 0.08 11 1 -0.08 0.18 0.09 0.18 -0.08 0.05 0.30 -0.26 -0.08 12 6 -0.08 0.04 -0.00 0.06 -0.02 0.00 0.01 -0.02 -0.00 13 1 0.50 0.28 0.00 -0.54 -0.28 -0.00 0.37 0.15 0.00 14 6 0.02 -0.06 0.00 -0.01 0.05 -0.00 -0.01 -0.02 0.00 15 1 -0.22 -0.13 0.00 0.16 0.10 -0.00 -0.01 -0.03 0.00 16 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1343.0547 1343.4459 1350.2801 Red. masses -- 1.1419 1.2163 1.8889 Frc consts -- 1.2136 1.2934 2.0291 IR Inten -- 25.2976 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.00 2 1 0.45 0.14 0.00 0.40 0.12 0.00 0.32 0.10 0.00 3 1 -0.01 0.51 -0.00 -0.00 0.41 -0.00 -0.01 0.39 -0.00 4 6 -0.05 -0.02 -0.00 -0.02 -0.03 -0.00 -0.06 0.01 -0.00 5 1 0.08 0.03 0.00 0.21 0.08 0.00 -0.18 -0.07 -0.00 6 6 0.03 0.00 0.00 -0.06 0.05 0.00 0.17 -0.08 -0.00 7 1 -0.00 -0.01 -0.01 0.20 -0.07 0.03 -0.24 0.14 -0.01 8 1 -0.00 -0.01 0.01 0.20 -0.07 -0.03 -0.24 0.14 0.01 9 6 0.03 0.00 0.00 0.06 -0.05 -0.00 -0.17 0.08 0.00 10 1 -0.00 -0.01 0.01 -0.20 0.07 0.03 0.24 -0.14 -0.01 11 1 -0.00 -0.01 -0.01 -0.20 0.07 -0.03 0.24 -0.14 0.01 12 6 -0.05 -0.02 -0.00 0.02 0.03 0.00 0.06 -0.01 0.00 13 1 0.08 0.03 0.00 -0.21 -0.08 -0.00 0.18 0.07 0.00 14 6 -0.02 -0.04 0.00 0.02 0.04 -0.00 0.02 0.03 -0.00 15 1 0.45 0.14 0.00 -0.40 -0.12 -0.00 -0.32 -0.10 -0.00 16 1 -0.01 0.51 -0.00 0.00 -0.41 0.00 0.01 -0.39 0.00 31 32 33 A A A Frequencies -- 1799.1874 1801.0370 2651.6799 Red. masses -- 8.5517 8.5853 1.0762 Frc consts -- 16.3101 16.4079 4.4586 IR Inten -- 40.6086 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.31 0.00 -0.22 -0.31 0.00 -0.00 -0.00 0.00 2 1 0.12 -0.19 0.00 0.11 -0.19 0.00 0.00 -0.00 -0.00 3 1 -0.19 0.02 -0.00 -0.19 0.02 -0.00 0.00 0.00 -0.00 4 6 0.30 0.33 -0.00 0.30 0.33 -0.00 0.00 -0.00 -0.00 5 1 -0.12 0.14 -0.00 -0.13 0.15 -0.00 -0.00 0.00 -0.00 6 6 -0.04 -0.02 -0.00 -0.05 -0.02 -0.00 0.00 0.00 -0.06 7 1 -0.11 0.04 -0.05 -0.10 0.03 -0.06 -0.16 -0.28 0.38 8 1 -0.11 0.04 0.05 -0.10 0.03 0.06 0.16 0.28 0.38 9 6 -0.04 -0.02 -0.00 0.05 0.02 0.00 -0.00 -0.00 0.06 10 1 -0.11 0.04 0.05 0.10 -0.03 -0.06 -0.16 -0.28 -0.38 11 1 -0.11 0.04 -0.05 0.10 -0.03 0.06 0.16 0.28 -0.38 12 6 0.30 0.33 -0.00 -0.30 -0.33 0.00 -0.00 0.00 0.00 13 1 -0.12 0.14 -0.00 0.13 -0.15 0.00 0.00 -0.00 0.00 14 6 -0.22 -0.31 0.00 0.22 0.31 -0.00 0.00 0.00 -0.00 15 1 0.12 -0.19 0.00 -0.11 0.19 -0.00 -0.00 0.00 0.00 16 1 -0.19 0.02 -0.00 0.19 -0.02 0.00 -0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 2672.9599 2721.1475 2721.3085 Red. masses -- 1.0887 1.0739 1.0773 Frc consts -- 4.5828 4.6850 4.7006 IR Inten -- 104.6246 0.0000 33.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.04 -0.03 0.00 -0.04 0.03 -0.00 2 1 0.00 -0.00 0.00 -0.11 0.36 -0.00 0.11 -0.37 0.00 3 1 0.00 0.00 0.00 -0.35 -0.01 -0.00 0.38 0.01 0.00 4 6 0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.01 -0.03 0.00 5 1 -0.00 0.00 -0.00 0.18 -0.39 0.00 -0.19 0.41 -0.00 6 6 0.00 0.00 -0.06 -0.01 -0.01 -0.00 0.01 0.00 0.00 7 1 -0.16 -0.28 0.38 0.05 0.08 -0.13 -0.02 -0.03 0.05 8 1 0.16 0.28 0.38 0.05 0.08 0.13 -0.02 -0.03 -0.05 9 6 0.00 0.00 -0.06 0.01 0.01 0.00 0.01 0.00 0.00 10 1 0.16 0.28 0.38 -0.05 -0.08 -0.13 -0.02 -0.03 -0.05 11 1 -0.16 -0.28 0.38 -0.05 -0.08 0.13 -0.02 -0.03 0.05 12 6 0.00 -0.00 -0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 13 1 -0.00 0.00 -0.00 -0.18 0.39 -0.00 -0.19 0.41 -0.00 14 6 -0.00 -0.00 -0.00 -0.04 0.03 -0.00 -0.04 0.03 -0.00 15 1 0.00 -0.00 0.00 0.11 -0.36 0.00 0.11 -0.37 0.00 16 1 0.00 0.00 0.00 0.35 0.01 0.00 0.38 0.01 0.00 37 38 39 A A A Frequencies -- 2726.5668 2738.6874 2746.3451 Red. masses -- 1.0455 1.0603 1.0867 Frc consts -- 4.5795 4.6856 4.8292 IR Inten -- 0.0000 60.5377 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.03 0.02 -0.00 2 1 0.03 -0.12 0.00 0.04 -0.13 0.00 0.08 -0.27 0.00 3 1 0.17 0.01 0.00 0.18 0.01 0.00 0.32 0.01 0.00 4 6 -0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.02 0.04 -0.00 5 1 -0.04 0.09 -0.00 0.06 -0.14 0.00 0.23 -0.51 0.00 6 6 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.00 0.00 -0.00 7 1 0.14 0.24 -0.38 0.14 0.24 -0.37 -0.01 -0.02 0.03 8 1 0.14 0.24 0.38 0.14 0.24 0.37 -0.01 -0.02 -0.03 9 6 0.02 0.03 0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.00 10 1 -0.14 -0.24 -0.38 0.14 0.24 0.37 0.01 0.02 0.03 11 1 -0.14 -0.24 0.38 0.14 0.24 -0.37 0.01 0.02 -0.03 12 6 0.01 0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.04 0.00 13 1 0.04 -0.09 0.00 0.06 -0.14 0.00 -0.23 0.51 -0.00 14 6 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.03 -0.02 0.00 15 1 -0.03 0.12 -0.00 0.04 -0.13 0.00 -0.08 0.27 -0.00 16 1 -0.17 -0.01 -0.00 0.18 0.01 0.00 -0.32 -0.01 -0.00 40 41 42 A A A Frequencies -- 2747.2844 2793.6460 2793.6608 Red. masses -- 1.0824 1.0554 1.0555 Frc consts -- 4.8133 4.8531 4.8535 IR Inten -- 172.6954 190.3610 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 -0.00 2 1 -0.07 0.24 -0.00 -0.18 0.48 -0.00 0.18 -0.47 0.00 3 1 -0.29 -0.01 -0.00 0.48 -0.02 0.00 -0.49 0.02 -0.00 4 6 0.01 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.22 0.48 -0.00 -0.01 0.03 -0.00 0.01 -0.02 0.00 6 6 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.06 0.10 -0.15 -0.00 -0.01 0.01 0.01 0.01 -0.02 8 1 0.06 0.10 0.15 -0.00 -0.01 -0.01 0.01 0.01 0.02 9 6 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.10 0.15 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 11 1 0.06 0.10 -0.15 -0.00 -0.01 0.01 -0.01 -0.01 0.02 12 6 0.01 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.22 0.48 -0.00 -0.01 0.03 -0.00 -0.01 0.02 -0.00 14 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 15 1 -0.07 0.24 -0.00 -0.18 0.48 -0.00 -0.18 0.47 -0.00 16 1 -0.29 -0.01 -0.00 0.48 -0.02 0.00 0.49 -0.02 0.00 ------------------- - 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 -- 162.577591067.826391207.78287 X 0.99996 0.00855 0.00002 Y -0.00855 0.99996 -0.00001 Z -0.00002 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.53275 0.08111 0.07171 Rotational constants (GHZ): 11.10080 1.69011 1.49426 1 imaginary frequencies ignored. Zero-point vibrational energy 343787.5 (Joules/Mol) 82.16718 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.31 122.68 266.02 388.27 733.86 (Kelvin) 781.28 787.10 801.66 1121.34 1314.18 1380.25 1384.00 1421.78 1462.67 1473.19 1493.64 1497.10 1631.32 1664.97 1699.94 1718.36 1800.02 1808.26 1836.67 1863.79 1882.91 1932.36 1932.92 1942.75 2588.63 2591.29 3815.18 3845.79 3915.12 3915.36 3922.92 3940.36 3951.38 3952.73 4019.43 4019.45 Zero-point correction= 0.130942 (Hartree/Particle) Thermal correction to Energy= 0.137760 Thermal correction to Enthalpy= 0.138704 Thermal correction to Gibbs Free Energy= 0.099727 Sum of electronic and zero-point Energies= 0.163098 Sum of electronic and thermal Energies= 0.169916 Sum of electronic and thermal Enthalpies= 0.170860 Sum of electronic and thermal Free Energies= 0.131884 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.446 24.075 82.033 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.841 Vibrational 84.668 18.114 16.063 Vibration 1 0.596 1.977 4.727 Vibration 2 0.601 1.959 3.766 Vibration 3 0.631 1.860 2.278 Vibration 4 0.674 1.729 1.597 Vibration 5 0.865 1.228 0.633 Vibration 6 0.898 1.155 0.559 Vibration 7 0.902 1.146 0.550 Vibration 8 0.913 1.124 0.529 Q Log10(Q) Ln(Q) Total Bot 0.134459D-45 -45.871409 -105.622823 Total V=0 0.227799D+15 14.357552 33.059485 Vib (Bot) 0.280656D-58 -58.551826 -134.820561 Vib (Bot) 1 0.394869D+01 0.596453 1.373384 Vib (Bot) 2 0.241331D+01 0.382614 0.881001 Vib (Bot) 3 0.108444D+01 0.035206 0.081064 Vib (Bot) 4 0.716193D+00 -0.144970 -0.333806 Vib (Bot) 5 0.319334D+00 -0.495754 -1.141516 Vib (Bot) 6 0.290932D+00 -0.536208 -1.234665 Vib (Bot) 7 0.287671D+00 -0.541104 -1.245939 Vib (Bot) 8 0.279709D+00 -0.553293 -1.274004 Vib (V=0) 0.475483D+02 1.677135 3.861747 Vib (V=0) 1 0.448022D+01 0.651300 1.499673 Vib (V=0) 2 0.296456D+01 0.471961 1.086730 Vib (V=0) 3 0.169416D+01 0.228954 0.527185 Vib (V=0) 4 0.137346D+01 0.137816 0.317333 Vib (V=0) 5 0.109327D+01 0.038729 0.089177 Vib (V=0) 6 0.107848D+01 0.032813 0.075555 Vib (V=0) 7 0.107685D+01 0.032155 0.074039 Vib (V=0) 8 0.107292D+01 0.030567 0.070384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.163916D+06 5.214621 12.007108 hexadiene anti3 pm6 IR Spectrum 22222222 22 11 11111111 1111 1111 77777777 66 87 33332222 1111 0000999 9 7 5555 2 1 99443222 75 09 54409755 9853 4321865 1 7 5441 7 8 85 44769711 32 19 03395771 4274 1847829 3 9 7730 0 5 52 XX X X X X XX X X X X XX X X X X X XX X X X X XX X X X XX X X XX X X X X XX X X X X XX X X X X X X X X XX X X X X XX X X X X XX X X X XX X X X XX X X XX X X XX X X XX X XX X XX X XX X XX X XX X XX X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181637 0.000112551 -0.000000756 2 1 -0.000011652 0.000037283 0.000000533 3 1 0.000022961 0.000022536 0.000000540 4 6 -0.000124548 -0.000237011 -0.000000924 5 1 -0.000016130 0.000063340 0.000000124 6 6 0.000218453 -0.000275830 0.000000375 7 1 -0.000027854 -0.000016874 -0.000079706 8 1 -0.000027922 -0.000017301 0.000080030 9 6 -0.000218436 0.000275831 -0.000000373 10 1 0.000027922 0.000017292 -0.000080035 11 1 0.000027862 0.000016883 0.000079701 12 6 0.000124539 0.000237004 0.000000927 13 1 0.000016128 -0.000063340 -0.000000121 14 6 0.000181627 -0.000112549 0.000000774 15 1 0.000011650 -0.000037281 -0.000000534 16 1 -0.000022961 -0.000022534 -0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275831 RMS 0.000104657 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 1 10:36:21 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 0.000344645 RMS 0.000084145 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 --- -0.00000 0.00025 0.00228 0.01960 0.01960 Eigenvalues --- 0.02138 0.02142 0.03289 0.03392 0.03644 Eigenvalues --- 0.03706 0.04523 0.04526 0.07696 0.08239 Eigenvalues --- 0.08613 0.08615 0.09936 0.10637 0.10672 Eigenvalues --- 0.11323 0.11330 0.11335 0.14164 0.14939 Eigenvalues --- 0.20425 0.21003 0.25261 0.25286 0.26873 Eigenvalues --- 0.26931 0.27315 0.27518 0.28211 0.28230 Eigenvalues --- 0.28540 0.28918 0.35861 0.42500 0.46574 Eigenvalues --- 0.79061 0.79064 Eigenvalue 1 is -3.23D-06 should be greater than 0.000000 Eigenvector: D7 D21 D6 D23 D5 1 -0.28581 -0.28581 -0.28512 -0.28512 -0.28510 D25 D10 D20 D9 D22 1 -0.28510 -0.26963 -0.26962 -0.26894 -0.26894 Angle between quadratic step and forces= 63.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068204 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 1.82D-03 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 2.03840 0.00003 0.00000 0.00010 0.00010 2.03850 R2 2.04168 -0.00002 0.00000 -0.00012 -0.00012 2.04156 R3 2.51549 0.00024 0.00000 0.00028 0.00028 2.51576 R4 2.06940 -0.00005 0.00000 -0.00028 -0.00028 2.06912 R5 2.83323 0.00031 0.00000 0.00076 0.00076 2.83399 R6 2.10237 -0.00006 0.00000 -0.00036 -0.00036 2.10201 R7 2.10238 -0.00006 0.00000 -0.00037 -0.00037 2.10201 R8 2.89690 0.00034 0.00000 0.00073 0.00073 2.89763 R9 2.10238 -0.00006 0.00000 -0.00037 -0.00037 2.10201 R10 2.10237 -0.00006 0.00000 -0.00036 -0.00036 2.10201 R11 2.83323 0.00031 0.00000 0.00076 0.00076 2.83399 R12 2.06940 -0.00005 0.00000 -0.00028 -0.00028 2.06912 R13 2.51549 0.00024 0.00000 0.00028 0.00028 2.51576 R14 2.03840 0.00003 0.00000 0.00010 0.00010 2.03850 R15 2.04168 -0.00002 0.00000 -0.00012 -0.00012 2.04156 A1 1.96540 -0.00003 0.00000 -0.00023 -0.00023 1.96517 A2 2.17399 0.00002 0.00000 0.00010 0.00010 2.17409 A3 2.14379 0.00001 0.00000 0.00014 0.00014 2.14393 A4 2.10171 -0.00007 0.00000 -0.00029 -0.00029 2.10142 A5 2.21164 0.00005 0.00000 0.00005 0.00005 2.21169 A6 1.96983 0.00002 0.00000 0.00025 0.00025 1.97007 A7 1.89616 -0.00002 0.00000 -0.00009 -0.00009 1.89607 A8 1.89613 -0.00002 0.00000 -0.00007 -0.00007 1.89606 A9 2.00860 0.00001 0.00000 -0.00019 -0.00019 2.00841 A10 1.84372 -0.00003 0.00000 -0.00047 -0.00047 1.84325 A11 1.90605 0.00003 0.00000 0.00039 0.00039 1.90644 A12 1.90605 0.00003 0.00000 0.00039 0.00039 1.90644 A13 1.90605 0.00003 0.00000 0.00039 0.00039 1.90644 A14 1.90605 0.00003 0.00000 0.00039 0.00039 1.90644 A15 2.00860 0.00001 0.00000 -0.00019 -0.00019 2.00841 A16 1.84372 -0.00003 0.00000 -0.00047 -0.00047 1.84325 A17 1.89613 -0.00002 0.00000 -0.00006 -0.00006 1.89607 A18 1.89616 -0.00002 0.00000 -0.00009 -0.00009 1.89606 A19 1.96983 0.00002 0.00000 0.00025 0.00025 1.97007 A20 2.21164 0.00005 0.00000 0.00005 0.00005 2.21169 A21 2.10171 -0.00007 0.00000 -0.00029 -0.00029 2.10142 A22 2.17399 0.00002 0.00000 0.00010 0.00010 2.17409 A23 2.14379 0.00001 0.00000 0.00014 0.00014 2.14393 A24 1.96540 -0.00003 0.00000 -0.00023 -0.00023 1.96517 D1 -3.14156 -0.00000 0.00000 -0.00003 -0.00003 -3.14159 D2 -0.00004 -0.00000 0.00000 0.00003 0.00003 -0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 3.14153 0.00000 0.00000 0.00005 0.00005 3.14159 D5 2.14375 0.00003 0.00000 -0.00055 -0.00055 2.14321 D6 -2.14177 -0.00003 0.00000 -0.00118 -0.00118 -2.14296 D7 0.00098 -0.00000 0.00000 -0.00086 -0.00086 0.00013 D8 -0.99790 0.00003 0.00000 -0.00049 -0.00049 -0.99839 D9 0.99976 -0.00003 0.00000 -0.00113 -0.00113 0.99863 D10 -3.14067 -0.00000 0.00000 -0.00080 -0.00080 -3.14147 D11 1.00415 -0.00000 0.00000 -0.00012 -0.00012 1.00403 D12 -1.00412 0.00000 0.00000 0.00001 0.00001 -1.00411 D13 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D14 -1.13332 -0.00001 0.00000 -0.00017 -0.00017 -1.13349 D15 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D16 1.00412 -0.00000 0.00000 -0.00009 -0.00009 1.00403 D17 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D18 1.13332 0.00001 0.00000 0.00009 0.00009 1.13341 D19 -1.00415 0.00000 0.00000 0.00004 0.00004 -1.00411 D20 3.14068 0.00000 0.00000 0.00103 0.00103 -3.14148 D21 -0.00097 0.00000 0.00000 0.00110 0.00110 0.00012 D22 -0.99975 0.00003 0.00000 0.00135 0.00135 -0.99840 D23 2.14178 0.00003 0.00000 0.00142 0.00142 2.14320 D24 0.99791 -0.00003 0.00000 0.00072 0.00072 0.99863 D25 -2.14375 -0.00003 0.00000 0.00079 0.00079 -2.14296 D26 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00000 D27 -3.14153 -0.00000 0.00000 -0.00006 -0.00006 3.14159 D28 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D29 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001821 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-6.110073D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0787 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3313 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4997 -DE/DX = 0.0003 ! ! R6 R(6,7) 1.1123 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.1123 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.5334 -DE/DX = 0.0003 ! ! R9 R(9,10) 1.1123 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.1123 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.4997 -DE/DX = 0.0003 ! ! R12 R(12,13) 1.0949 -DE/DX = -0.0001 ! ! R13 R(12,14) 1.3313 -DE/DX = 0.0002 ! ! R14 R(14,15) 1.0787 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0803 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.596 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.5661 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.8379 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.4027 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 126.7205 -DE/DX = 0.0 ! ! A6 A(5,4,6) 112.8769 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.6367 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.6363 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.0733 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.6106 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2308 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2311 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2308 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2311 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.0733 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.6106 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.6367 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.6363 -DE/DX = 0.0 ! ! A19 A(9,12,13) 112.8769 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.7205 -DE/DX = 0.0 ! ! A21 A(13,12,14) 120.4027 -DE/DX = -0.0001 ! ! A22 A(12,14,15) 124.5661 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.8379 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.596 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9999 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9997 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.7966 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.7823 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0072 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.2038 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.2173 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.9932 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.5268 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.5312 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9979 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.9444 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9976 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.5268 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9976 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.9396 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.5312 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9933 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0071 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.2038 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.7966 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.2172 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.7824 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0003 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.9997 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9998 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:21 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (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 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+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 0.453596D+02 0.672160D+01 0.747879D+01 aniso 0.505657D+02 0.749307D+01 0.833716D+01 xx 0.594478D+02 0.880926D+01 0.980162D+01 yx -0.189909D+02 -0.281416D+01 -0.313118D+01 yy 0.568299D+02 0.842132D+01 0.936998D+01 zx -0.229837D-02 -0.340583D-03 -0.378950D-03 zy -0.743916D-02 -0.110237D-02 -0.122655D-02 zz 0.198011D+02 0.293421D+01 0.326475D+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) 0.779805D-04 0.673691D-06 0.250034D-06 _|_(z) 0.259935D-04 0.224564D-06 0.833446D-07 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.389903D-03 0.336845D-05 0.125017D-05 || 0.780266D-04 0.674089D-06 0.250181D-06 xxx 0.000000D+00 0.000000D+00 0.000000D+00 xxy 0.000000D+00 0.000000D+00 0.000000D+00 yxy 0.000000D+00 0.000000D+00 0.000000D+00 yyy 0.000000D+00 0.000000D+00 0.000000D+00 xxz 0.636099D-04 0.549540D-06 0.203956D-06 yxz -0.503656D-04 -0.435120D-06 -0.161490D-06 yyz 0.947913D-04 0.818923D-06 0.303935D-06 zxz 0.000000D+00 0.000000D+00 0.000000D+00 zyz 0.000000D+00 0.000000D+00 0.000000D+00 zzz -0.284337D-04 -0.245645D-06 -0.911688D-07 ---------------------------------------------------------------------- Dipole orientation: 6 -4.90015169 0.90482880 0.42537926 1 -4.17218496 2.80718391 0.34675238 1 -6.93310494 0.84916750 0.60553332 6 -3.48341931 -1.17086326 0.31565275 1 -4.35949048 -3.04343709 0.40710153 6 -0.66345956 -1.28581887 0.06706197 1 0.10997592 -2.37957584 1.68738439 1 -0.18512478 -2.40134927 -1.64955494 6 0.66346036 1.28581819 -0.06705689 1 0.18512361 2.40134942 1.64955895 1 -0.10997354 2.37957426 -1.68738068 6 3.48342040 1.17086285 -0.31564496 1 4.35949246 3.04343685 -0.40708145 6 4.90015205 -0.90482912 -0.42538283 1 4.17218447 -2.80718444 -0.34676876 1 6.93310558 -0.84916753 -0.60553363 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.453596D+02 0.672160D+01 0.747879D+01 aniso 0.505657D+02 0.749307D+01 0.833716D+01 xx 0.591534D+02 0.876563D+01 0.975308D+01 yx -0.189416D+02 -0.280685D+01 -0.312304D+01 yy 0.568398D+02 0.842278D+01 0.937161D+01 zx -0.333741D+01 -0.494553D+00 -0.550264D+00 zy 0.139933D+01 0.207360D+00 0.230719D+00 zz 0.200856D+02 0.297638D+01 0.331167D+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) 0.775006D-04 0.669545D-06 0.248495D-06 _|_(z) 0.258335D-04 0.223182D-06 0.828316D-07 x 0.434792D-04 0.375627D-06 0.139410D-06 y 0.124343D-04 0.107422D-06 0.398687D-07 z 0.387503D-03 0.334772D-05 0.124247D-05 || 0.780266D-04 0.674089D-06 0.250181D-06 xxx 0.238576D-04 0.206111D-06 0.764961D-07 xxy 0.000000D+00 0.000000D+00 0.000000D+00 yxy 0.000000D+00 0.000000D+00 0.000000D+00 yyy 0.000000D+00 0.000000D+00 0.000000D+00 xxz 0.610299D-04 0.527251D-06 0.195684D-06 yxz -0.504041D-04 -0.435452D-06 -0.161614D-06 yyz 0.948629D-04 0.819541D-06 0.304165D-06 zxz -0.130460D-04 -0.112707D-06 -0.418301D-07 zyz 0.000000D+00 0.000000D+00 0.000000D+00 zzz -0.267251D-04 -0.230884D-06 -0.856903D-07 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX1-137-2-2\Freq\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P Geom =AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq\\hexadiene anti 3 pm6\\0,1\C,-2.6029474037,0.4780166541,-0.000128557\H,-2.2158720098,1 .4848489491,-0.0006116274\H,-3.6829464148,0.4482227975,0.000139727\C,- 1.8507001055,-0.6201871004,0.0000996742\H,-2.3164469518,-1.6112838406, 0.0005695514\C,-0.352635742,-0.6805508593,-0.0003045037\H,-0.020060502 ,-1.2655270984,0.8856463929\H,-0.0205227844,-1.2644953252,-0.887114485 1\C,0.3526359265,0.6805504822,0.0003072166\H,0.0205219799,1.2644953934 ,0.8871165417\H,0.0200615818,1.2655262456,-0.8856443334\C,1.8507003143 ,0.6201868499,-0.000095522\H,2.3164470663,1.6112836394,-0.0005588791\C ,2.6029477605,-0.4780168101,0.0001266953\H,2.2158725162,-1.4848491669, 0.0006029702\H,3.6829467685,-0.4482228105,-0.0001398618\\Version=ES64L -G16RevC.01\State=1-A\HF=0.032156\RMSD=3.568e-10\RMSF=1.047e-04\ZeroPo int=0.1309417\Thermal=0.1377599\ETot=0.169916\HTot=0.1708601\GTot=0.13 18835\Dipole=0.,0.,0.0000003\DipoleDeriv=-0.6001151,0.048933,0.000007, 0.0886025,-0.4677113,-0.0000382,0.0000089,-0.0000307,-0.4661264,0.1227 535,0.0469005,0.0000086,-0.0427233,0.233528,0.0000006,0.0000373,-0.000 031,0.1939083,0.2743207,-0.0656673,0.0000011,0.020402,0.1128845,0.0000 214,-0.000028,0.0000427,0.1824494,0.2912813,-0.2013112,-0.0000928,-0.1 307247,-0.067212,-0.0000108,-0.0001336,0.0000976,-0.0482146,0.0363726, 0.0639413,-0.0000206,0.0231547,0.1903632,-0.0000193,0.0000089,-0.00001 55,0.1316761,-0.353983,0.1377182,0.0000971,0.1044005,-0.289092,0.00005 69,0.0001686,-0.0001063,-0.3606452,0.1146967,-0.0152858,0.0094601,-0.0 315646,0.143624,-0.0110226,0.0052983,-0.0218492,0.1834421,0.1146589,-0 .01522,-0.0094605,-0.0315502,0.1436268,0.011012,-0.0053602,0.0218919,0 .1835114,-0.353983,0.1377182,0.0000975,0.1044005,-0.2890919,0.0000564, 0.0001675,-0.0001054,-0.3606452,0.114659,-0.0152203,-0.0094607,-0.0315 503,0.1436267,0.0110121,-0.0053601,0.0218919,0.1835113,0.1146966,-0.01 52855,0.0094599,-0.0315645,0.143624,-0.0110225,0.0052984,-0.0218492,0. 1834421,0.2912813,-0.2013112,-0.0000932,-0.1307247,-0.067212,-0.000010 7,-0.0001334,0.000097,-0.0482146,0.0363726,0.0639412,-0.0000202,0.0231 546,0.1903632,-0.0000189,0.000009,-0.0000152,0.1316761,-0.6001151,0.04 8933,0.0000072,0.0886025,-0.4677112,-0.0000381,0.0000094,-0.0000307,-0 .4661264,0.1227535,0.0469005,0.0000088,-0.0427233,0.233528,0.0000008,0 .0000369,-0.0000306,0.1939083,0.2743207,-0.0656672,0.0000008,0.020402, 0.1128845,0.000021,-0.0000278,0.0000422,0.1824494\Polar=59.447841,-18. 9909246,56.8298829,-0.0022984,-0.0074392,19.801059\HyperPolar=0.000007 3,0.0000072,-0.0000039,-0.0000033,0.0000636,-0.0000504,0.0000948,-0.00 00003,-0.0000006,-0.0000284\PG=C01 [X(C6H10)]\NImag=1\\0.56627288,-0.2 1226995,0.73344566,-0.00002716,-0.00017598,0.12741233,-0.06053833,-0.0 6637907,0.00002977,0.07119552,-0.06433176,-0.20003108,0.00007653,0.069 91926,0.24896465,0.00002902,0.00007672,-0.04248454,-0.00003650,-0.0001 0432,0.02220647,-0.22496852,-0.00648405,0.00004625,-0.01469809,-0.0082 6726,0.00000877,0.27279248,-0.00936889,-0.03485815,0.00000024,-0.02116 394,-0.00420595,0.00000995,-0.00200477,0.04562241,0.00004761,-0.000000 53,-0.04076252,0.00001353,0.00000677,0.00830482,-0.00005931,-0.0000084 9,0.02213776,-0.24083095,0.25267328,-0.00004977,0.00818135,0.00067114, -0.00000114,-0.03363421,0.03015473,-0.00000221,0.64633589,0.25755891,- 0.45127301,0.00008512,0.01559502,-0.04282539,0.00001503,0.01480971,-0. 00445506,0.00000040,-0.22144832,0.74594817,-0.00005166,0.00008622,-0.0 5744577,-0.00000636,0.00001814,0.00669900,0.00000423,-0.00000373,0.005 04960,-0.00004455,-0.00016145,0.15336750,0.00676814,0.01366638,-0.0000 0504,-0.00099775,0.00115093,0.00000194,0.00061760,0.00097449,-0.000001 39,-0.06601510,-0.07144694,0.00003183,0.09349086,-0.00100922,-0.045303 66,0.00001956,0.00129707,-0.00220848,0.00000393,0.00076358,-0.00014629 ,-0.00000156,-0.06941598,-0.18206612,0.00006647,0.08046691,0.23224653, 0.00000011,0.00001589,0.00683664,0.00000208,0.00000401,0.00924181,-0.0 0000129,-0.00000159,-0.00378159,0.00003202,0.00006639,-0.04359620,-0.0 0004595,-0.00009610,0.02356890,-0.03769489,0.02043418,0.00000421,-0.00 015098,-0.00031564,-0.00000052,0.00015682,0.00120044,0.00000212,-0.234 52002,0.00374776,0.00004827,-0.02901452,-0.01220209,0.00001275,0.50577 900,0.03005515,-0.00402286,-0.00000633,0.00054335,0.00042475,-0.000001 70,0.00076068,-0.00205352,0.00000349,0.00104049,-0.05713089,-0.0000014 0,-0.02412391,-0.00370589,0.00001305,0.02054512,0.45975218,0.00000269, -0.00000558,0.00701453,-0.00000040,-0.00000087,-0.00429107,0.00000077, 0.00000371,0.00905956,0.00003533,0.00000105,-0.06217001,0.00001704,0.0 0000710,0.00672528,0.00000056,0.00000803,0.39221348,-0.00197649,-0.000 30755,0.00042773,0.00006344,-0.00003903,-0.00056835,-0.00020477,0.0002 3709,0.00133481,-0.02560735,0.01565724,-0.02403968,-0.00079353,-0.0000 8124,-0.00024822,-0.04750516,0.02675890,-0.04262439,0.06924519,-0.0004 1727,0.00054847,0.00004668,-0.00000750,-0.00013997,0.00021265,0.000156 80,0.00002043,-0.00019262,0.01145910,-0.00088276,0.00603006,-0.0004089 2,0.00043953,-0.00021273,0.02562132,-0.07970782,0.07191001,-0.03133161 ,0.10641543,0.00062237,-0.00036504,-0.00037027,0.00002931,0.00007678,0 .00009694,-0.00006838,-0.00005606,0.00000547,-0.01269057,0.00465984,-0 .00239611,-0.00029219,-0.00020185,0.00023598,-0.04215020,0.07391638,-0 .14555317,0.05487647,-0.09494635,0.17457397,-0.00197352,-0.00030712,-0 .00042656,0.00006329,-0.00003865,0.00056936,-0.00020478,0.00023564,-0. 00133618,-0.02558599,0.01562767,0.02406703,-0.00079332,-0.00008238,0.0 0024711,-0.04746310,0.02667737,0.04261081,0.00465383,-0.00140602,-0.00 354053,0.06918138,-0.00041695,0.00054715,-0.00004602,-0.00000721,-0.00 014009,-0.00021261,0.00015676,0.00002060,0.00019263,0.01144364,-0.0008 7035,-0.00603397,-0.00040775,0.00043826,0.00021216,0.02553371,-0.07953 382,-0.07184434,-0.00140731,0.00571081,0.00571701,-0.03122266,0.106192 01,-0.00062287,0.00036689,-0.00037058,-0.00002953,-0.00007700,0.000096 69,0.00006884,0.00005598,0.00000632,0.01272022,-0.00466710,-0.00242662 ,0.00029235,0.00020229,0.00023459,0.04212514,-0.07385207,-0.14576406,0 .00352366,-0.00568030,-0.02507796,-0.05485873,0.09488113,0.17485257,-0 .00371459,-0.00098130,-0.00000086,-0.00166018,0.00100729,-0.00000092,0 .00015760,-0.00034590,0.00000126,-0.02715251,-0.02689326,-0.00000727,- 0.00280711,0.00030587,0.00000149,-0.08206351,-0.05374805,-0.00003086,0 .00382866,-0.00195010,0.00217123,0.00382409,-0.00195948,-0.00217641,0. 50577898,0.00010970,0.00131160,0.00000029,0.00033741,-0.00038147,-0.00 000015,0.00014209,0.00003850,-0.00000026,-0.01404707,-0.00326597,0.000 00070,0.00034788,0.00030128,-0.00000123,-0.05374805,-0.17437917,-0.000 05175,-0.00769996,-0.02884272,0.01110302,-0.00769861,-0.02880387,-0.01 113007,0.02054515,0.45975217,-0.00000121,0.00000106,0.00103647,-0.0000 0173,-0.00000016,-0.00017995,0.00000009,-0.00000005,-0.00015181,0.0000 0163,0.00000153,0.00274625,0.00000139,0.00000012,0.00040912,-0.0000308 5,-0.00005175,-0.05685755,0.00661274,0.02201820,-0.00210166,-0.0066244 6,-0.02204805,-0.00213586,0.00000058,0.00000819,0.39221347,-0.00060661 ,0.00000730,0.00011808,-0.00070813,0.00019106,-0.00032874,-0.00001311, 0.00004773,-0.00002838,-0.00016118,-0.00089353,-0.00042237,-0.00004663 ,-0.00003537,-0.00003883,0.00382409,-0.00769860,-0.00662445,0.00031765 ,0.00016691,-0.00011654,-0.00048382,-0.00126939,0.00010881,-0.04746319 ,0.02667746,0.04261089,0.06918153,-0.00007610,-0.00027065,-0.00007686, -0.00000676,0.00031584,-0.00002605,-0.00005201,0.00000109,-0.00000935, -0.00064563,-0.00018530,-0.00032443,0.00017044,-0.00002281,0.00000669, -0.00195947,-0.02880389,-0.02204804,0.00016663,-0.00074953,-0.00022880 ,-0.00126939,-0.00264939,-0.00015919,0.02553381,-0.07953391,-0.0718443 5,-0.03122278,0.10619211,-0.00011035,-0.00013069,-0.00047130,-0.000600 62,0.00008631,0.00016895,-0.00006095,0.00001178,0.00007611,-0.00054644 ,-0.00009114,-0.00002597,0.00005004,-0.00004395,0.00006440,-0.00217641 ,-0.01113006,-0.00213585,0.00011687,0.00022720,0.00065174,0.00010881,- 0.00015920,0.00012107,0.04212525,-0.07385208,-0.14576390,-0.05485882,0 .09488113,0.17485236,-0.00061022,0.00000509,-0.00011674,-0.00070675,0. 00019205,0.00032708,-0.00001306,0.00004788,0.00002808,-0.00016085,-0.0 0089370,0.00042137,-0.00004672,-0.00003532,0.00003869,0.00382866,-0.00 769997,0.00661275,-0.00048382,-0.00126921,-0.00011005,0.00031765,0.000 16663,0.00011687,-0.04750507,0.02675882,-0.04262432,0.00465383,-0.0014 0731,0.00352369,0.06924505,-0.00007686,-0.00027064,0.00007668,-0.00000 863,0.00031627,0.00002660,-0.00005204,0.00000111,0.00000941,-0.0006464 8,-0.00018596,0.00032483,0.00017041,-0.00002285,-0.00000678,-0.0019501 1,-0.02884271,0.02201821,-0.00126921,-0.00264989,0.00015653,0.00016691 ,-0.00074953,0.00022720,0.02562122,-0.07970772,0.07191000,-0.00140601, 0.00571081,-0.00568031,-0.03133149,0.10641532,0.00011157,0.00013122,-0 .00047164,0.00060030,-0.00008626,0.00017024,0.00006096,-0.00001171,0.0 0007621,0.00054607,0.00009128,-0.00002570,-0.00004986,0.00004395,0.000 06447,0.00217123,0.01110303,-0.00210167,-0.00011005,0.00015653,0.00012 159,-0.00011654,-0.00022880,0.00065174,-0.04215010,0.07391637,-0.14555 332,-0.00354050,0.00571699,-0.02507796,0.05487638,-0.09494635,0.174574 17,0.00029801,-0.00000675,0.00000013,-0.00018151,-0.00006420,-0.000000 05,-0.00007014,-0.00001719,0.00000003,-0.00065445,-0.00106230,-0.00000 069,-0.00024059,-0.00008829,-0.00000001,-0.02715250,-0.01404707,0.0000 0160,-0.00016085,-0.00064648,0.00054608,-0.00016117,-0.00064563,-0.000 54644,-0.23451998,0.00104048,0.00003522,-0.02558604,0.01144364,0.01272 017,-0.02560731,0.01145910,-0.01269062,0.64633591,0.00015203,0.0001828 1,0.00000006,-0.00005406,-0.00010067,-0.00000005,0.00010952,0.00000719 ,0.00000011,-0.00106230,-0.00296970,-0.00000137,-0.00056589,0.00007254 ,0.00000030,-0.02689326,-0.00326597,0.00000151,-0.00089371,-0.00018596 ,0.00009129,-0.00089353,-0.00018529,-0.00009114,0.00374774,-0.05713089 ,0.00000105,0.01562768,-0.00087035,-0.00466708,0.01565722,-0.00088275, 0.00465986,-0.22144834,0.74594810,-0.00000019,-0.00000017,0.00013690,0 .00000020,0.00000006,-0.00006401,0.00000005,-0.00000002,-0.00002441,-0 .00000069,-0.00000136,0.00017716,-0.00000022,0.00000007,-0.00000116,-0 .00000729,0.00000068,0.00274625,0.00042138,0.00032483,-0.00002570,-0.0 0042236,-0.00032443,-0.00002597,0.00004808,-0.00000138,-0.06217001,0.0 2406701,-0.00603396,-0.00242658,-0.02403971,0.00603007,-0.00239615,-0. 00004537,-0.00015806,0.15336751,-0.00001379,0.00002052,-0.00000002,-0. 00000174,-0.00003835,0.00000001,0.00001581,-0.00000052,0.00000002,-0.0 0024059,-0.00056589,-0.00000022,-0.00012142,0.00002445,0.00000005,-0.0 0280711,0.00034788,0.00000138,-0.00004672,0.00017041,-0.00004986,-0.00 004663,0.00017044,0.00005004,-0.02901452,-0.02412391,0.00001686,-0.000 79332,-0.00040775,0.00029235,-0.00079353,-0.00040892,-0.00029219,-0.06 601509,-0.07144693,0.00003136,0.09349085,0.00013603,-0.00008985,0.,-0. 00000197,0.00007869,-0.00000002,-0.00004221,0.00000023,0.00000001,-0.0 0008829,0.00007254,0.00000007,0.00002445,-0.00001104,-0.00000002,0.000 30587,0.00030128,0.00000011,-0.00003532,-0.00002285,0.00004395,-0.0000 3537,-0.00002281,-0.00004395,-0.01220210,-0.00370589,0.00000703,-0.000 08237,0.00043827,0.00020229,-0.00008124,0.00043953,-0.00020185,-0.0694 1597,-0.18206614,0.00006555,0.08046689,0.23224655,-0.00000001,-0.00000 006,-0.00005245,0.00000003,0.00000003,0.00003222,-0.00000001,0.,0.0000 1448,-0.00000001,0.00000030,-0.00000116,0.00000005,-0.00000002,0.00000 345,0.00000148,-0.00000122,0.00040912,0.00003869,-0.00000678,0.0000644 7,-0.00003883,0.00000669,0.00006440,0.00001264,0.00001294,0.00672527,0 .00024711,0.00021216,0.00023459,-0.00024821,-0.00021273,0.00023598,0.0 0003156,0.00006548,-0.04359620,-0.00004539,-0.00009473,0.02356889,-0.0 0074636,0.00007211,0.,0.00015562,-0.00013997,0.00000009,0.00017915,0.0 0002274,-0.00000001,0.00029801,0.00015203,-0.00000019,-0.00001379,0.00 013603,-0.00000001,-0.00371458,0.00010970,-0.00000120,-0.00061022,-0.0 0007686,0.00011157,-0.00060662,-0.00007610,-0.00011035,-0.03769489,0.0 3005514,0.00000281,-0.00197354,-0.00041695,-0.00062287,-0.00197647,-0. 00041727,0.00062237,-0.24083101,0.25755893,-0.00005026,0.00676814,-0.0 0100921,0.00000011,0.56627292,0.00007211,0.00017477,0.00000005,-0.0001 2952,-0.00008900,0.00000002,-0.00001343,-0.00000177,-0.00000001,-0.000 00675,0.00018281,-0.00000017,0.00002052,-0.00008985,-0.00000006,-0.000 98130,0.00131160,0.00000105,0.00000509,-0.00027064,0.00013122,0.000007 29,-0.00027065,-0.00013069,0.02043417,-0.00402285,-0.00000559,-0.00030 712,0.00054715,0.00036689,-0.00030755,0.00054847,-0.00036504,0.2526733 0,-0.45127293,0.00008404,0.01366639,-0.04530366,0.00001558,-0.21226997 ,0.73344560,0.,0.00000005,0.00008516,-0.00000004,-0.00000002,-0.000045 25,0.,0.,-0.00004774,0.00000013,0.00000006,0.00013690,-0.00000002,0.,- 0.00005245,-0.00000085,0.00000029,0.00103647,-0.00011674,0.00007668,-0 .00047164,0.00011808,-0.00007686,-0.00047131,0.00000428,-0.00000634,0. 00701453,-0.00042656,-0.00004602,-0.00037058,0.00042773,0.00004668,-0. 00037027,-0.00004840,0.00008295,-0.05744577,-0.00000495,0.00001924,0.0 0683664,-0.00002794,-0.00017243,0.12741233,0.00015562,-0.00012952,-0.0 0000004,0.00003785,0.00007973,-0.00000004,-0.00005361,-0.00001294,0.00 000001,-0.00018151,-0.00005406,0.00000020,-0.00000174,-0.00000197,0.00 000003,-0.00166017,0.00033741,-0.00000172,-0.00070675,-0.00000863,0.00 060030,-0.00070813,-0.00000677,-0.00060062,-0.00015098,0.00054335,-0.0 0000040,0.00006329,-0.00000721,-0.00002953,0.00006344,-0.00000749,0.00 002931,0.00818135,0.01559503,-0.00000626,-0.00099775,0.00129707,0.0000 0207,-0.06053831,-0.06637905,0.00002933,0.07119550,-0.00013997,-0.0000 8900,-0.00000002,0.00007973,0.00001566,0.,0.00002344,0.00000637,0.,-0. 00006420,-0.00010067,0.00000006,-0.00003835,0.00007869,0.00000003,0.00 100729,-0.00038147,-0.00000016,0.00019205,0.00031627,-0.00008626,0.000 19106,0.00031584,0.00008631,-0.00031564,0.00042475,-0.00000085,-0.0000 3866,-0.00014009,-0.00007700,-0.00003903,-0.00013997,0.00007678,0.0006 7115,-0.04282539,0.00001783,0.00115093,-0.00220848,0.00000394,-0.06433 174,-0.20003110,0.00007546,0.06991924,0.24896467,0.00000009,0.00000002 ,-0.00004525,-0.00000003,0.,0.00002487,-0.00000001,0.,0.00002302,-0.00 000005,-0.00000005,-0.00006401,0.00000001,-0.00000002,0.00003222,-0.00 000090,-0.00000015,-0.00017995,0.00032709,0.00002660,0.00017023,-0.000 32873,-0.00002605,0.00016895,-0.00000052,-0.00000167,-0.00429107,0.000 56935,-0.00021261,0.00009669,-0.00056835,0.00021265,0.00009694,-0.0000 0114,0.00001474,0.00669900,0.00000194,0.00000386,0.00924181,0.00002859 ,0.00007564,-0.04248454,-0.00003602,-0.00010280,0.02220647,0.00017915, -0.00001343,0.,-0.00005361,0.00002344,-0.00000001,-0.00005907,-0.00000 682,0.,-0.00007014,0.00010952,0.00000005,0.00001581,-0.00004221,-0.000 00001,0.00015760,0.00014209,0.00000009,-0.00001306,-0.00005204,0.00006 096,-0.00001311,-0.00005201,-0.00006095,0.00015682,0.00076068,0.000000 77,-0.00020478,0.00015676,0.00006884,-0.00020477,0.00015680,-0.0000683 8,-0.03363421,0.01480970,0.00000427,0.00061760,0.00076358,-0.00000128, -0.22496852,-0.00648407,0.00004595,-0.01469808,-0.00826726,0.00000868, 0.27279248,0.00002274,-0.00000177,0.,-0.00001294,0.00000637,0.,-0.0000 0682,0.00000304,0.,-0.00001719,0.00000719,-0.00000002,-0.00000052,0.00 000023,0.,-0.00034590,0.00003850,-0.00000005,0.00004788,0.00000111,-0. 00001171,0.00004773,0.00000109,0.00001178,0.00120044,-0.00205352,0.000 00364,0.00023565,0.00002060,0.00005598,0.00023708,0.00002043,-0.000056 06,0.03015472,-0.00445505,-0.00000375,0.00097449,-0.00014629,-0.000001 57,-0.00936891,-0.03485815,0.00000027,-0.02116394,-0.00420595,0.000009 84,-0.00200474,0.04562241,-0.00000001,-0.00000001,-0.00004774,0.000000 01,0.,0.00002302,0.,0.,0.00001443,0.00000003,0.00000011,-0.00002441,0. 00000002,0.00000001,0.00001448,0.00000125,-0.00000026,-0.00015181,0.00 002808,0.00000941,0.00007620,-0.00002838,-0.00000935,0.00007611,0.0000 0212,0.00000342,0.00905956,-0.00133618,0.00019263,0.00000632,0.0013348 2,-0.00019262,0.00000547,-0.00000207,0.00000035,0.00504960,-0.00000138 ,-0.00000154,-0.00378159,0.00004728,-0.00000049,-0.04076252,0.00001337 ,0.00000668,0.00830482,-0.00005898,-0.00000835,0.02213776\\0.00018164, -0.00011255,0.00000076,0.00001165,-0.00003728,-0.00000053,-0.00002296, -0.00002254,-0.00000054,0.00012455,0.00023701,0.00000092,0.00001613,-0 .00006334,-0.00000012,-0.00021845,0.00027583,-0.00000037,0.00002785,0. 00001687,0.00007971,0.00002792,0.00001730,-0.00008003,0.00021844,-0.00 027583,0.00000037,-0.00002792,-0.00001729,0.00008003,-0.00002786,-0.00 001688,-0.00007970,-0.00012454,-0.00023700,-0.00000093,-0.00001613,0.0 0006334,0.00000012,-0.00018163,0.00011255,-0.00000077,-0.00001165,0.00 003728,0.00000053,0.00002296,0.00002253,0.00000056\\\@ The archive entry for this job was punched. MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:21 2020.