Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche3.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche3.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2290671.pbs/Gau-510155.inp" -scrdir="/tmp/pbs.2290671.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 510156. 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_gauche3 %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 10:36:36 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) --------------------- hexadiene gauche3 pm6 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.53741 -0.6837 0.18141 H -3.14223 0.06094 0.66607 H -2.9541 -1.67144 0.12563 C -1.35228 -0.40198 -0.31747 H -0.77249 -1.17378 -0.79069 C -0.70281 0.95835 -0.26267 H -0.53581 1.32638 -1.27193 H -1.3629 1.65961 0.23561 C 0.65962 0.91658 0.48227 H 1.01003 1.93648 0.61622 H 0.51506 0.48271 1.46468 C 1.69713 0.13567 -0.2869 H 1.95598 0.53987 -1.25132 C 2.27526 -0.97014 0.13278 H 2.04239 -1.40297 1.08823 H 3.00697 -1.48648 -0.45907 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 10:36:36 2020, MaxMem= 8126464000 cpu: 8.3 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) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0751 estimate D2E/DX2 ! ! R5 R(4,6) 1.5084 estimate D2E/DX2 ! ! R6 R(6,7) 1.0872 estimate D2E/DX2 ! ! R7 R(6,8) 1.0843 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0867 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5093 estimate D2E/DX2 ! ! R12 R(12,13) 1.0773 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0745 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.262 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9557 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.7823 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9159 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.5329 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5444 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.7372 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.7437 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.7656 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5281 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.6379 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.3264 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.4632 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.1801 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.8667 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.8807 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.0717 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.2776 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2957 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0314 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6718 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7803 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8446 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3748 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.6557 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.643 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.4025 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.4152 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -118.5955 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.6437 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.8171 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 62.3529 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -179.6953 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -58.2344 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -171.971 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -54.6573 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.6855 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 66.8026 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -175.8837 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -53.5409 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -50.2693 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.0444 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -170.6127 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 62.4702 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -117.1559 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -57.5175 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 122.8564 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -175.8162 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 4.5578 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.3669 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.8419 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9778 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2311 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 10:36:36 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 -2.537409 -0.683698 0.181413 2 1 0 -3.142235 0.060940 0.666070 3 1 0 -2.954098 -1.671440 0.125630 4 6 0 -1.352277 -0.401984 -0.317465 5 1 0 -0.772490 -1.173777 -0.790689 6 6 0 -0.702806 0.958350 -0.262673 7 1 0 -0.535814 1.326383 -1.271927 8 1 0 -1.362903 1.659610 0.235610 9 6 0 0.659616 0.916576 0.482271 10 1 0 1.010034 1.936484 0.616218 11 1 0 0.515058 0.482712 1.464681 12 6 0 1.697132 0.135669 -0.286895 13 1 0 1.955980 0.539869 -1.251317 14 6 0 2.275261 -0.970135 0.132775 15 1 0 2.042394 -1.402970 1.088234 16 1 0 3.006973 -1.486479 -0.459066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074799 0.000000 3 H 1.073488 1.824448 0.000000 4 C 1.316351 2.094180 2.091335 0.000000 5 H 2.073668 3.043413 2.418000 1.075062 0.000000 6 C 2.501860 2.760203 3.483517 1.508417 2.197640 7 H 3.187319 3.485772 4.097341 2.136554 2.557031 8 H 2.621735 2.430445 3.693222 2.134520 3.070824 9 C 3.587807 3.901277 4.459142 2.534934 2.835653 10 H 4.431564 4.556478 5.382577 3.452638 3.851039 11 H 3.510676 3.767156 4.297496 2.728676 3.080329 12 C 4.338434 4.932869 5.006971 3.096595 2.840333 13 H 4.872410 5.467864 5.558303 3.564229 3.254736 14 C 4.821432 5.540468 5.276180 3.699263 3.191088 15 H 4.723798 5.403854 5.095450 3.808117 3.392116 16 H 5.638692 6.439969 5.992533 4.494357 3.806849 6 7 8 9 10 6 C 0.000000 7 H 1.087165 0.000000 8 H 1.084334 1.751509 0.000000 9 C 1.553345 2.161991 2.168761 0.000000 10 H 2.159402 2.515345 2.419163 1.086714 0.000000 11 H 2.166374 3.050432 2.534254 1.083635 1.754521 12 C 2.537143 2.715536 3.458211 1.509262 2.128533 13 H 2.867348 2.613057 3.805227 2.197224 2.516552 14 C 3.569918 3.892213 4.490253 2.508413 3.206704 15 H 3.864829 4.434736 4.658585 2.767591 3.527112 16 H 4.447271 4.596115 5.429205 3.488678 4.106175 11 12 13 14 15 11 H 0.000000 12 C 2.141438 0.000000 13 H 3.075088 1.077260 0.000000 14 C 2.642547 1.316495 2.073105 0.000000 15 H 2.455660 2.092270 3.042300 1.074465 0.000000 16 H 3.713241 2.092054 2.416265 1.073447 1.825246 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 -2.537409 -0.683698 0.181413 2 1 0 -3.142235 0.060940 0.666070 3 1 0 -2.954098 -1.671440 0.125630 4 6 0 -1.352277 -0.401984 -0.317465 5 1 0 -0.772490 -1.173777 -0.790689 6 6 0 -0.702806 0.958350 -0.262673 7 1 0 -0.535814 1.326383 -1.271927 8 1 0 -1.362903 1.659610 0.235610 9 6 0 0.659616 0.916576 0.482271 10 1 0 1.010034 1.936484 0.616218 11 1 0 0.515058 0.482712 1.464681 12 6 0 1.697132 0.135669 -0.286895 13 1 0 1.955980 0.539869 -1.251317 14 6 0 2.275261 -0.970135 0.132775 15 1 0 2.042394 -1.402970 1.088234 16 1 0 3.006973 -1.486479 -0.459066 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0049327 1.9307504 1.6598779 Leave Link 202 at Thu Oct 1 10:36:36 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= 103.327078083 ECS= 2.917609134 EG= 0.287554408 EHC= 0.000551214 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.532792839 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 138.5317363759 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:37 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 10:36:37 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 10:36:37 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= 0.139086578546255 DIIS: error= 2.28D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.139086578546255 IErMin= 1 ErrMin= 2.28D-02 ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-02 BMatP= 3.53D-02 IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-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=8.68D-03 MaxDP=6.37D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.429806626060554E-01 Delta-E= -0.096105915940 Rises=F Damp=F DIIS: error= 6.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.429806626060554E-01 IErMin= 2 ErrMin= 6.53D-03 ErrMax= 6.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-03 BMatP= 3.53D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.53D-02 Coeff-Com: -0.336D+00 0.134D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.314D+00 0.131D+01 RMSDP=3.22D-03 MaxDP=2.24D-02 DE=-9.61D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.342259609419102E-01 Delta-E= -0.008754701664 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.342259609419102E-01 IErMin= 3 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 2.67D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.835D-01-0.409D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.825D-01-0.404D+00 0.132D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.39D-04 MaxDP=6.55D-03 DE=-8.75D-03 OVMax= 6.91D-03 Cycle 4 Pass 1 IDiag 3: E= 0.338372057230174E-01 Delta-E= -0.000388755219 Rises=F Damp=F DIIS: error= 4.88D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.338372057230174E-01 IErMin= 4 ErrMin= 4.88D-04 ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 7.13D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03 Coeff-Com: -0.452D-01 0.237D+00-0.105D+01 0.185D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.450D-01 0.236D+00-0.104D+01 0.185D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.28D-04 MaxDP=3.81D-03 DE=-3.89D-04 OVMax= 3.96D-03 Cycle 5 Pass 1 IDiag 3: E= 0.337589097649129E-01 Delta-E= -0.000078295958 Rises=F Damp=F DIIS: error= 1.29D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.337589097649129E-01 IErMin= 5 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 1.07D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.327D-01-0.179D+00 0.879D+00-0.178D+01 0.205D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.327D-01-0.179D+00 0.878D+00-0.178D+01 0.205D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.57D-04 MaxDP=1.35D-03 DE=-7.83D-05 OVMax= 1.66D-03 Cycle 6 Pass 1 IDiag 3: E= 0.337513755315513E-01 Delta-E= -0.000007534233 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.337513755315513E-01 IErMin= 6 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 8.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-01 0.631D-01-0.315D+00 0.646D+00-0.849D+00 0.147D+01 Coeff: -0.114D-01 0.631D-01-0.315D+00 0.646D+00-0.849D+00 0.147D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=2.23D-04 DE=-7.53D-06 OVMax= 2.15D-04 Cycle 7 Pass 1 IDiag 3: E= 0.337511876833503E-01 Delta-E= -0.000000187848 Rises=F Damp=F DIIS: error= 4.23D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.337511876833503E-01 IErMin= 7 ErrMin= 4.23D-06 ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-02-0.121D-01 0.632D-01-0.130D+00 0.175D+00-0.454D+00 Coeff-Com: 0.136D+01 Coeff: 0.212D-02-0.121D-01 0.632D-01-0.130D+00 0.175D+00-0.454D+00 Coeff: 0.136D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.59D-05 DE=-1.88D-07 OVMax= 3.09D-05 Cycle 8 Pass 1 IDiag 3: E= 0.337511817384097E-01 Delta-E= -0.000000005945 Rises=F Damp=F DIIS: error= 6.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.337511817384097E-01 IErMin= 8 ErrMin= 6.48D-07 ErrMax= 6.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-11 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03 0.120D-02-0.725D-02 0.151D-01-0.207D-01 0.894D-01 Coeff-Com: -0.436D+00 0.136D+01 Coeff: -0.190D-03 0.120D-02-0.725D-02 0.151D-01-0.207D-01 0.894D-01 Coeff: -0.436D+00 0.136D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=3.23D-06 DE=-5.94D-09 OVMax= 5.05D-06 Cycle 9 Pass 1 IDiag 3: E= 0.337511815440337E-01 Delta-E= -0.000000000194 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.337511815440337E-01 IErMin= 9 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-12 BMatP= 3.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.216D-04-0.189D-03 0.154D-02-0.322D-02 0.436D-02-0.298D-01 Coeff-Com: 0.177D+00-0.715D+00 0.156D+01 Coeff: 0.216D-04-0.189D-03 0.154D-02-0.322D-02 0.436D-02-0.298D-01 Coeff: 0.177D+00-0.715D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.31D-06 DE=-1.94D-10 OVMax= 1.17D-06 Cycle 10 Pass 1 IDiag 3: E= 0.337511815287144E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.337511815287144E-01 IErMin=10 ErrMin= 6.16D-08 ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-13 BMatP= 2.37D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.532D-05 0.683D-04-0.671D-03 0.140D-02-0.188D-02 0.154D-01 Coeff-Com: -0.966D-01 0.404D+00-0.106D+01 0.174D+01 Coeff: -0.532D-05 0.683D-04-0.671D-03 0.140D-02-0.188D-02 0.154D-01 Coeff: -0.966D-01 0.404D+00-0.106D+01 0.174D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.36D-08 MaxDP=5.69D-07 DE=-1.53D-11 OVMax= 4.12D-07 Cycle 11 Pass 1 IDiag 3: E= 0.337511815269806E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.337511815269806E-01 IErMin=11 ErrMin= 2.08D-08 ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 2.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.382D-05-0.473D-04 0.457D-03-0.955D-03 0.127D-02-0.103D-01 Coeff-Com: 0.643D-01-0.270D+00 0.738D+00-0.143D+01 0.191D+01 Coeff: 0.382D-05-0.473D-04 0.457D-03-0.955D-03 0.127D-02-0.103D-01 Coeff: 0.643D-01-0.270D+00 0.738D+00-0.143D+01 0.191D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=2.06D-07 DE=-1.73D-12 OVMax= 2.11D-07 Cycle 12 Pass 1 IDiag 3: E= 0.337511815270091E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.65D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= 0.337511815269806E-01 IErMin=12 ErrMin= 6.65D-09 ErrMax= 6.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-15 BMatP= 2.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-05 0.212D-04-0.221D-03 0.464D-03-0.618D-03 0.526D-02 Coeff-Com: -0.331D-01 0.139D+00-0.387D+00 0.788D+00-0.132D+01 0.181D+01 Coeff: -0.135D-05 0.212D-04-0.221D-03 0.464D-03-0.618D-03 0.526D-02 Coeff: -0.331D-01 0.139D+00-0.387D+00 0.788D+00-0.132D+01 0.181D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.22D-09 MaxDP=6.93D-08 DE= 2.84D-14 OVMax= 7.97D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.337511815270E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0007 KE=-5.063441537440D+01 PE=-2.052080834248D+02 EE= 1.173445136048D+02 Leave Link 502 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/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 -- -1.06432 -1.00289 -0.93426 -0.81547 -0.72974 Alpha occ. eigenvalues -- -0.70936 -0.60143 -0.58285 -0.54546 -0.54119 Alpha occ. eigenvalues -- -0.49932 -0.47043 -0.46527 -0.43423 -0.42713 Alpha occ. eigenvalues -- -0.38314 -0.37023 Alpha virt. eigenvalues -- 0.04341 0.05029 0.14565 0.15339 0.16213 Alpha virt. eigenvalues -- 0.20102 0.20428 0.21790 0.22059 0.22414 Alpha virt. eigenvalues -- 0.22735 0.23289 0.23405 0.24387 0.24527 Alpha virt. eigenvalues -- 0.24606 0.24735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.382903 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847526 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069329 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864893 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272066 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 0.856394 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860027 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271959 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859233 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853578 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.077662 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 0.871579 0.000000 0.000000 0.000000 14 C 0.000000 4.373933 0.000000 0.000000 15 H 0.000000 0.000000 0.845345 0.000000 16 H 0.000000 0.000000 0.000000 0.847265 Mulliken charges: 1 1 C -0.382903 2 H 0.152474 3 H 0.153694 4 C -0.069329 5 H 0.135107 6 C -0.272066 7 H 0.143606 8 H 0.139973 9 C -0.271959 10 H 0.140767 11 H 0.146422 12 C -0.077662 13 H 0.128421 14 C -0.373933 15 H 0.154655 16 H 0.152735 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076736 4 C 0.065778 6 C 0.011513 9 C 0.015230 12 C 0.050758 14 C -0.066544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1383 Y= 0.5820 Z= -0.1136 Tot= 0.6089 N-N= 1.385317363759D+02 E-N=-2.052080833713D+02 KE=-5.063441537440D+01 Leave Link 601 at Thu Oct 1 10:36:37 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 10:36:37 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 10:36:37 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.44303980D-02 2.28980566D-01-4.46838943D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014997960 0.001002978 0.006870533 2 1 -0.005742280 -0.000921861 0.002722771 3 1 -0.005142144 -0.002274872 0.001567053 4 6 0.019901483 0.008450322 -0.005306492 5 1 0.008867324 -0.004682042 -0.005427437 6 6 0.008736081 -0.015096776 0.005880174 7 1 -0.000546744 0.004056050 -0.010692278 8 1 -0.005862346 0.009877444 0.004902999 9 6 -0.004118946 -0.009497087 -0.015954290 10 1 0.003987273 0.010181060 0.003191759 11 1 -0.001936483 -0.003192530 0.012379416 12 6 -0.012717157 0.018169359 -0.005097504 13 1 -0.000451656 0.006406705 -0.007735979 14 6 0.004528429 -0.012002285 0.008984750 15 1 0.002235199 -0.005710550 0.002785284 16 1 0.003259927 -0.004765916 0.000929245 ------------------------------------------------------------------- Cartesian Forces: Max 0.019901483 RMS 0.008167996 Leave Link 716 at Thu Oct 1 10:36:37 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. Internal Forces: Max 0.028001429 RMS 0.006264660 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 = .62647D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00643 0.00655 0.01712 0.01721 Eigenvalues --- 0.03193 0.03193 0.03195 0.03195 0.04156 Eigenvalues --- 0.04158 0.05425 0.05439 0.09172 0.09177 Eigenvalues --- 0.12726 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27369 0.31425 0.31510 Eigenvalues --- 0.35142 0.35195 0.35476 0.35559 0.36327 Eigenvalues --- 0.36598 0.36630 0.36671 0.36793 0.36798 Eigenvalues --- 0.62813 0.62849 RFO step: Lambda=-6.47080162D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02465984 RMS(Int)= 0.00026595 Iteration 2 RMS(Cart)= 0.00032910 RMS(Int)= 0.00005163 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00005163 ITry= 1 IFail=0 DXMaxC= 1.07D-01 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 2.03108 0.00382 0.00000 0.01025 0.01025 2.04132 R2 2.02860 0.00401 0.00000 0.01070 0.01070 2.03930 R3 2.48754 0.02800 0.00000 0.04410 0.04410 2.53164 R4 2.03157 0.01053 0.00000 0.02828 0.02828 2.05985 R5 2.85050 -0.00268 0.00000 -0.00833 -0.00833 2.84217 R6 2.05444 0.01122 0.00000 0.03134 0.03134 2.08578 R7 2.04909 0.01221 0.00000 0.03380 0.03380 2.08289 R8 2.93540 -0.00481 0.00000 -0.01717 -0.01717 2.91823 R9 2.05359 0.01123 0.00000 0.03134 0.03134 2.08494 R10 2.04777 0.01276 0.00000 0.03524 0.03524 2.08301 R11 2.85209 -0.00318 0.00000 -0.00991 -0.00991 2.84218 R12 2.03573 0.00922 0.00000 0.02494 0.02494 2.06067 R13 2.48781 0.02733 0.00000 0.04307 0.04307 2.53088 R14 2.03044 0.00429 0.00000 0.01150 0.01150 2.04195 R15 2.02852 0.00400 0.00000 0.01069 0.01069 2.03921 A1 2.02915 -0.00636 0.00000 -0.03818 -0.03818 1.99097 A2 2.12853 0.00412 0.00000 0.02476 0.02476 2.15329 A3 2.12550 0.00223 0.00000 0.01342 0.01342 2.13892 A4 2.09293 0.00551 0.00000 0.03146 0.03143 2.12436 A5 2.17351 -0.00214 0.00000 -0.00939 -0.00942 2.16409 A6 2.01663 -0.00337 0.00000 -0.02186 -0.02189 1.99474 A7 1.91528 -0.00038 0.00000 -0.00639 -0.00633 1.90894 A8 1.91539 0.00287 0.00000 0.02078 0.02079 1.93617 A9 1.95068 -0.00329 0.00000 -0.01274 -0.01271 1.93797 A10 1.87672 -0.00137 0.00000 -0.01221 -0.01216 1.86456 A11 1.89609 0.00274 0.00000 0.01614 0.01613 1.91222 A12 1.90811 -0.00052 0.00000 -0.00570 -0.00564 1.90246 A13 1.89304 0.00145 0.00000 0.00680 0.00680 1.89984 A14 1.90555 0.00051 0.00000 0.00282 0.00284 1.90839 A15 1.95244 -0.00275 0.00000 -0.00957 -0.00956 1.94289 A16 1.88287 -0.00148 0.00000 -0.01546 -0.01545 1.86742 A17 1.90366 0.00048 0.00000 0.00068 0.00070 1.90436 A18 1.92471 0.00182 0.00000 0.01429 0.01431 1.93901 A19 2.01229 -0.00238 0.00000 -0.01697 -0.01698 1.99531 A20 2.18221 -0.00340 0.00000 -0.01500 -0.01502 2.16719 A21 2.08867 0.00578 0.00000 0.03203 0.03202 2.12068 A22 2.12547 0.00413 0.00000 0.02484 0.02483 2.15030 A23 2.12659 0.00225 0.00000 0.01355 0.01354 2.14013 A24 2.03112 -0.00639 0.00000 -0.03837 -0.03837 1.99275 D1 3.13558 0.00002 0.00000 0.00398 0.00411 3.13969 D2 0.01122 -0.00031 0.00000 -0.01162 -0.01175 -0.00053 D3 -0.00702 -0.00008 0.00000 0.00150 0.00163 -0.00540 D4 -3.13139 -0.00040 0.00000 -0.01410 -0.01423 3.13757 D5 -2.06988 0.00077 0.00000 0.02506 0.02500 -2.04489 D6 -0.01124 0.00059 0.00000 0.01877 0.01870 0.00746 D7 2.10866 -0.00028 0.00000 0.01737 0.01723 2.12589 D8 1.08826 0.00038 0.00000 0.00960 0.00972 1.09799 D9 -3.13627 0.00020 0.00000 0.00331 0.00342 -3.13285 D10 -1.01638 -0.00067 0.00000 0.00191 0.00196 -1.01443 D11 -3.00146 -0.00038 0.00000 0.00457 0.00454 -2.99692 D12 -0.95395 -0.00105 0.00000 -0.00851 -0.00854 -0.96249 D13 1.18134 -0.00022 0.00000 0.00519 0.00516 1.18650 D14 1.16593 0.00034 0.00000 0.00984 0.00985 1.17578 D15 -3.06975 -0.00032 0.00000 -0.00324 -0.00322 -3.07297 D16 -0.93446 0.00051 0.00000 0.01046 0.01048 -0.92399 D17 -0.87736 0.00072 0.00000 0.01850 0.01852 -0.85885 D18 1.17015 0.00006 0.00000 0.00542 0.00544 1.17559 D19 -2.97775 0.00089 0.00000 0.01912 0.01914 -2.95861 D20 1.09031 0.00011 0.00000 -0.00574 -0.00578 1.08453 D21 -2.04476 -0.00011 0.00000 -0.01474 -0.01468 -2.05943 D22 -1.00387 -0.00028 0.00000 -0.00864 -0.00870 -1.01257 D23 2.14425 -0.00050 0.00000 -0.01764 -0.01760 2.12665 D24 -3.06857 0.00016 0.00000 0.00134 0.00128 -3.06729 D25 0.07955 -0.00006 0.00000 -0.00766 -0.00762 0.07193 D26 -0.00640 0.00036 0.00000 0.01124 0.01131 0.00491 D27 3.13883 0.00025 0.00000 0.00846 0.00853 -3.13582 D28 -3.14121 0.00016 0.00000 0.00206 0.00199 -3.13922 D29 0.00403 0.00005 0.00000 -0.00072 -0.00079 0.00324 Item Value Threshold Converged? Maximum Force 0.028001 0.000450 NO RMS Force 0.006265 0.000300 NO Maximum Displacement 0.106758 0.001800 NO RMS Displacement 0.024674 0.001200 NO Predicted change in Energy=-3.311492D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:37 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 -2.541647 -0.685164 0.184088 2 1 0 -3.171149 0.048719 0.665775 3 1 0 -2.975613 -1.671898 0.133100 4 6 0 -1.329620 -0.404209 -0.312719 5 1 0 -0.715996 -1.166866 -0.792280 6 6 0 -0.696161 0.959020 -0.263900 7 1 0 -0.541428 1.327927 -1.292600 8 1 0 -1.358043 1.683079 0.238634 9 6 0 0.657105 0.915196 0.478722 10 1 0 1.017093 1.947802 0.625030 11 1 0 0.509735 0.480337 1.480825 12 6 0 1.684163 0.141544 -0.301458 13 1 0 1.924944 0.569789 -1.274971 14 6 0 2.273264 -0.979147 0.135233 15 1 0 2.054058 -1.428189 1.093305 16 1 0 3.011710 -1.511830 -0.443914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080222 0.000000 3 H 1.079152 1.811766 0.000000 4 C 1.339687 2.133970 2.124872 0.000000 5 H 2.125637 3.103441 2.493442 1.090027 0.000000 6 C 2.511941 2.796160 3.503603 1.504010 2.190656 7 H 3.199065 3.519523 4.117867 2.140493 2.550449 8 H 2.648107 2.478092 3.726062 2.159067 3.097934 9 C 3.588868 3.929543 4.473159 2.512824 2.799257 10 H 4.448771 4.598864 5.411646 3.452302 3.835821 11 H 3.514378 3.794669 4.312323 2.717067 3.063120 12 C 4.333205 4.951587 5.019056 3.062819 2.777338 13 H 4.863557 5.477972 5.569854 3.530833 3.197425 14 C 4.824124 5.565934 5.294395 3.675865 3.135473 15 H 4.743339 5.446727 5.126303 3.804565 3.361090 16 H 5.649560 6.472594 6.017192 4.482318 3.759807 6 7 8 9 10 6 C 0.000000 7 H 1.103748 0.000000 8 H 1.102220 1.771347 0.000000 9 C 1.544260 2.178167 2.169818 0.000000 10 H 2.168669 2.547654 2.420879 1.103300 0.000000 11 H 2.174256 3.084678 2.545236 1.102284 1.772921 12 C 2.517066 2.709820 3.452977 1.504017 2.136803 13 H 2.836187 2.580325 3.782647 2.191384 2.516569 14 C 3.568373 3.909449 4.503835 2.513661 3.222560 15 H 3.886448 4.474960 4.696051 2.796541 3.562568 16 H 4.459351 4.627016 5.456011 3.505121 4.134028 11 12 13 14 15 11 H 0.000000 12 C 2.161156 0.000000 13 H 3.099231 1.090457 0.000000 14 C 2.655324 1.339286 2.123488 0.000000 15 H 2.485473 2.132193 3.101180 1.080552 0.000000 16 H 3.732724 2.125163 2.490954 1.079103 1.813046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.18D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541757 -0.689667 0.174896 2 1 0 -3.173279 0.039387 0.661249 3 1 0 -2.974111 -1.676621 0.115223 4 6 0 -1.329242 -0.402911 -0.317387 5 1 0 -0.713559 -1.160781 -0.801872 6 6 0 -0.697970 0.960847 -0.256504 7 1 0 -0.541894 1.338191 -1.281936 8 1 0 -1.361895 1.679862 0.250556 9 6 0 0.653981 0.913153 0.488273 10 1 0 1.012110 1.945103 0.643491 11 1 0 0.505419 0.470082 1.486595 12 6 0 1.683673 0.147318 -0.296137 13 1 0 1.925602 0.583688 -1.265750 14 6 0 2.273682 -0.975927 0.132694 15 1 0 2.053388 -1.432938 1.086740 16 1 0 3.014019 -1.502844 -0.449305 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9292412 1.9370260 1.6627584 Leave Link 202 at Thu Oct 1 10:36:37 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= 103.093970920 ECS= 2.820703677 EG= 0.285333688 EHC= 0.000481454 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.200489739 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 138.1994332761 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 1.2 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 10:36:38 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 10:36:38 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche3.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.003519 0.000505 -0.000721 Ang= -0.42 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 2.0 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= 0.313237309999579E-01 DIIS: error= 1.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.313237309999579E-01 IErMin= 1 ErrMin= 1.30D-03 ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.46D-04 MaxDP=3.82D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.307851994633381E-01 Delta-E= -0.000538531537 Rises=F Damp=F DIIS: error= 6.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.307851994633381E-01 IErMin= 2 ErrMin= 6.51D-04 ErrMax= 6.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 Coeff-Com: -0.481D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.477D+00 0.148D+01 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=3.86D-04 MaxDP=2.59D-03 DE=-5.39D-04 OVMax= 1.85D-03 Cycle 3 Pass 1 IDiag 3: E= 0.306881258591432E-01 Delta-E= -0.000097073604 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.306881258591432E-01 IErMin= 3 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 2.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.286D+00-0.964D+00 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.285D+00-0.962D+00 0.168D+01 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=1.15D-04 MaxDP=9.35D-04 DE=-9.71D-05 OVMax= 7.23D-04 Cycle 4 Pass 1 IDiag 3: E= 0.306824431444568E-01 Delta-E= -0.000005682715 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.306824431444568E-01 IErMin= 4 ErrMin= 3.22D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-08 BMatP= 8.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D+00 0.443D+00-0.876D+00 0.156D+01 Coeff: -0.130D+00 0.443D+00-0.876D+00 0.156D+01 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=1.93D-04 DE=-5.68D-06 OVMax= 1.44D-04 Cycle 5 Pass 1 IDiag 3: E= 0.306822363773165E-01 Delta-E= -0.000000206767 Rises=F Damp=F DIIS: error= 4.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.306822363773165E-01 IErMin= 5 ErrMin= 4.08D-06 ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 2.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.730D-01-0.249D+00 0.500D+00-0.997D+00 0.167D+01 Coeff: 0.730D-01-0.249D+00 0.500D+00-0.997D+00 0.167D+01 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=5.14D-06 MaxDP=3.12D-05 DE=-2.07D-07 OVMax= 4.24D-05 Cycle 6 Pass 1 IDiag 3: E= 0.306822254370616E-01 Delta-E= -0.000000010940 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.306822254370616E-01 IErMin= 6 ErrMin= 1.24D-06 ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-11 BMatP= 1.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-01 0.967D-01-0.195D+00 0.403D+00-0.862D+00 0.159D+01 Coeff: -0.283D-01 0.967D-01-0.195D+00 0.403D+00-0.862D+00 0.159D+01 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.02D-05 DE=-1.09D-08 OVMax= 1.20D-05 Cycle 7 Pass 1 IDiag 3: E= 0.306822247017919E-01 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 3.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.306822247017919E-01 IErMin= 7 ErrMin= 3.47D-07 ErrMax= 3.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-12 BMatP= 9.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-01-0.567D-01 0.114D+00-0.237D+00 0.525D+00-0.114D+01 Coeff-Com: 0.177D+01 Coeff: 0.166D-01-0.567D-01 0.114D+00-0.237D+00 0.525D+00-0.114D+01 Coeff: 0.177D+01 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=4.03D-07 MaxDP=3.39D-06 DE=-7.35D-10 OVMax= 3.94D-06 Cycle 8 Pass 1 IDiag 3: E= 0.306822246400600E-01 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.306822246400600E-01 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-13 BMatP= 7.87D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.598D-02 0.204D-01-0.411D-01 0.852D-01-0.192D+00 0.437D+00 Coeff-Com: -0.875D+00 0.157D+01 Coeff: -0.598D-02 0.204D-01-0.411D-01 0.852D-01-0.192D+00 0.437D+00 Coeff: -0.875D+00 0.157D+01 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=9.49D-07 DE=-6.17D-11 OVMax= 1.01D-06 Cycle 9 Pass 1 IDiag 3: E= 0.306822246360809E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.306822246360809E-01 IErMin= 9 ErrMin= 2.55D-08 ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-14 BMatP= 5.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-02-0.630D-02 0.127D-01-0.261D-01 0.591D-01-0.137D+00 Coeff-Com: 0.310D+00-0.812D+00 0.160D+01 Coeff: 0.184D-02-0.630D-02 0.127D-01-0.261D-01 0.591D-01-0.137D+00 Coeff: 0.310D+00-0.812D+00 0.160D+01 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=2.45D-07 DE=-3.98D-12 OVMax= 2.38D-07 Cycle 10 Pass 1 IDiag 3: E= 0.306822246357967E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.52D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.306822246357967E-01 IErMin=10 ErrMin= 7.52D-09 ErrMax= 7.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-15 BMatP= 4.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-03 0.986D-03-0.198D-02 0.403D-02-0.909D-02 0.218D-01 Coeff-Com: -0.586D-01 0.215D+00-0.660D+00 0.149D+01 Coeff: -0.288D-03 0.986D-03-0.198D-02 0.403D-02-0.909D-02 0.218D-01 Coeff: -0.586D-01 0.215D+00-0.660D+00 0.149D+01 Gap= 0.406 Goal= None Shift= 0.000 RMSDP=7.49D-09 MaxDP=5.15D-08 DE=-2.84D-13 OVMax= 6.43D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.306822246358E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0006 KE=-5.056484509436D+01 PE=-2.047842751364D+02 EE= 1.171803691793D+02 Leave Link 502 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.82541831D-02 2.47026097D-01-4.42467138D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010708472 0.003701366 -0.004632370 2 1 -0.000116392 -0.001365775 -0.000107660 3 1 -0.000711924 0.000523124 0.000493001 4 6 -0.009398124 -0.000479707 0.003784152 5 1 0.000431586 -0.000868288 -0.000015972 6 6 0.002251827 -0.005718567 0.003258664 7 1 -0.000991786 0.001500339 -0.002605421 8 1 -0.001638407 0.002582918 0.000448703 9 6 -0.001030952 -0.003735855 -0.006197657 10 1 0.001356968 0.002450636 0.001900795 11 1 -0.000190614 -0.000237322 0.003225356 12 6 0.004010564 -0.007004846 0.003725084 13 1 0.000134189 -0.000310582 -0.000433375 14 6 -0.005607062 0.010119368 -0.002833816 15 1 0.000787271 -0.000532552 -0.000888548 16 1 0.000004384 -0.000624258 0.000879065 ------------------------------------------------------------------- Cartesian Forces: Max 0.010708472 RMS 0.003605479 Leave Link 716 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011113146 RMS 0.002081955 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 = .20820D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.07D-03 DEPred=-3.31D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5986D-01 Trust test= 9.27D-01 RLast= 1.53D-01 DXMaxT set to 4.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00653 0.01746 0.01758 Eigenvalues --- 0.03192 0.03193 0.03195 0.03196 0.04166 Eigenvalues --- 0.04198 0.05325 0.05423 0.09080 0.09112 Eigenvalues --- 0.12525 0.12690 0.15024 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16163 0.21636 0.21920 Eigenvalues --- 0.21999 0.22041 0.27159 0.30386 0.31468 Eigenvalues --- 0.32334 0.35166 0.35336 0.35520 0.36337 Eigenvalues --- 0.36547 0.36650 0.36739 0.36795 0.36896 Eigenvalues --- 0.62830 0.83715 RFO step: Lambda=-6.44595364D-04 EMin= 2.29817443D-03 Quartic linear search produced a step of -0.03749. Iteration 1 RMS(Cart)= 0.02742254 RMS(Int)= 0.00021434 Iteration 2 RMS(Cart)= 0.00034129 RMS(Int)= 0.00001020 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001020 ITry= 1 IFail=0 DXMaxC= 6.63D-02 DCOld= 1.00D+10 DXMaxT= 4.60D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04132 -0.00091 -0.00038 -0.00105 -0.00143 2.03989 R2 2.03930 -0.00022 -0.00040 0.00083 0.00043 2.03973 R3 2.53164 -0.01111 -0.00165 -0.01124 -0.01289 2.51875 R4 2.05985 0.00086 -0.00106 0.00593 0.00487 2.06472 R5 2.84217 -0.00174 0.00031 -0.00638 -0.00607 2.83610 R6 2.08578 0.00279 -0.00117 0.01170 0.01052 2.09630 R7 2.08289 0.00289 -0.00127 0.01220 0.01094 2.09383 R8 2.91823 -0.00077 0.00064 -0.00494 -0.00429 2.91394 R9 2.08494 0.00299 -0.00118 0.01223 0.01105 2.09599 R10 2.08301 0.00305 -0.00132 0.01282 0.01150 2.09451 R11 2.84218 -0.00154 0.00037 -0.00598 -0.00561 2.83657 R12 2.06067 0.00029 -0.00093 0.00402 0.00309 2.06375 R13 2.53088 -0.01054 -0.00161 -0.01051 -0.01213 2.51876 R14 2.04195 -0.00073 -0.00043 -0.00040 -0.00084 2.04111 R15 2.03921 -0.00016 -0.00040 0.00097 0.00057 2.03978 A1 1.99097 -0.00137 0.00143 -0.01310 -0.01167 1.97930 A2 2.15329 0.00072 -0.00093 0.00749 0.00656 2.15984 A3 2.13892 0.00065 -0.00050 0.00563 0.00512 2.14404 A4 2.12436 0.00020 -0.00118 0.00444 0.00327 2.12762 A5 2.16409 -0.00096 0.00035 -0.00542 -0.00507 2.15902 A6 1.99474 0.00077 0.00082 0.00098 0.00180 1.99654 A7 1.90894 -0.00049 0.00024 -0.00303 -0.00283 1.90612 A8 1.93617 0.00006 -0.00078 0.00403 0.00324 1.93941 A9 1.93797 0.00048 0.00048 0.00312 0.00357 1.94154 A10 1.86456 -0.00070 0.00046 -0.01374 -0.01328 1.85127 A11 1.91222 0.00068 -0.00060 0.00903 0.00843 1.92065 A12 1.90246 -0.00006 0.00021 0.00011 0.00031 1.90277 A13 1.89984 0.00044 -0.00025 0.00576 0.00550 1.90534 A14 1.90839 -0.00016 -0.00011 0.00099 0.00086 1.90925 A15 1.94289 0.00079 0.00036 0.00532 0.00565 1.94854 A16 1.86742 -0.00072 0.00058 -0.01570 -0.01511 1.85231 A17 1.90436 -0.00045 -0.00003 -0.00146 -0.00152 1.90284 A18 1.93901 0.00004 -0.00054 0.00432 0.00376 1.94277 A19 1.99531 0.00104 0.00064 0.00298 0.00362 1.99893 A20 2.16719 -0.00127 0.00056 -0.00750 -0.00693 2.16026 A21 2.12068 0.00024 -0.00120 0.00451 0.00331 2.12400 A22 2.15030 0.00074 -0.00093 0.00764 0.00671 2.15701 A23 2.14013 0.00072 -0.00051 0.00604 0.00553 2.14566 A24 1.99275 -0.00146 0.00144 -0.01368 -0.01224 1.98051 D1 3.13969 -0.00015 -0.00015 -0.00420 -0.00435 3.13534 D2 -0.00053 -0.00013 0.00044 -0.00506 -0.00461 -0.00514 D3 -0.00540 0.00001 -0.00006 0.00024 0.00017 -0.00523 D4 3.13757 0.00003 0.00053 -0.00063 -0.00009 3.13748 D5 -2.04489 0.00080 -0.00094 0.03292 0.03198 -2.01290 D6 0.00746 -0.00031 -0.00070 0.01662 0.01592 0.02338 D7 2.12589 -0.00002 -0.00065 0.02164 0.02101 2.14689 D8 1.09799 0.00082 -0.00036 0.03211 0.03174 1.12972 D9 -3.13285 -0.00029 -0.00013 0.01581 0.01567 -3.11718 D10 -1.01443 -0.00001 -0.00007 0.02083 0.02076 -0.99366 D11 -2.99692 0.00033 -0.00017 0.03408 0.03393 -2.96299 D12 -0.96249 -0.00038 0.00032 0.01907 0.01940 -0.94309 D13 1.18650 0.00010 -0.00019 0.02882 0.02863 1.21513 D14 1.17578 0.00018 -0.00037 0.02989 0.02951 1.20529 D15 -3.07297 -0.00052 0.00012 0.01488 0.01498 -3.05799 D16 -0.92399 -0.00004 -0.00039 0.02463 0.02421 -0.89977 D17 -0.85885 0.00068 -0.00069 0.04125 0.04057 -0.81828 D18 1.17559 -0.00003 -0.00020 0.02624 0.02604 1.20162 D19 -2.95861 0.00045 -0.00072 0.03599 0.03527 -2.92335 D20 1.08453 0.00001 0.00022 -0.01579 -0.01558 1.06895 D21 -2.05943 0.00001 0.00055 -0.01668 -0.01614 -2.07557 D22 -1.01257 -0.00075 0.00033 -0.02534 -0.02501 -1.03758 D23 2.12665 -0.00074 0.00066 -0.02622 -0.02556 2.10109 D24 -3.06729 0.00038 -0.00005 -0.00776 -0.00780 -3.07509 D25 0.07193 0.00039 0.00029 -0.00864 -0.00835 0.06358 D26 0.00491 0.00008 -0.00042 0.00368 0.00325 0.00816 D27 -3.13582 0.00003 -0.00032 0.00179 0.00147 -3.13435 D28 -3.13922 0.00008 -0.00007 0.00273 0.00266 -3.13656 D29 0.00324 0.00003 0.00003 0.00085 0.00088 0.00412 Item Value Threshold Converged? Maximum Force 0.011113 0.000450 NO RMS Force 0.002082 0.000300 NO Maximum Displacement 0.066336 0.001800 NO RMS Displacement 0.027307 0.001200 NO Predicted change in Energy=-3.355774D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:38 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 -2.558614 -0.666623 0.176599 2 1 0 -3.188442 0.078389 0.638680 3 1 0 -3.010716 -1.645987 0.137757 4 6 0 -1.340448 -0.413287 -0.301340 5 1 0 -0.725959 -1.192505 -0.758510 6 6 0 -0.695560 0.941326 -0.262041 7 1 0 -0.548795 1.305990 -1.299375 8 1 0 -1.353484 1.682497 0.233420 9 6 0 0.656331 0.895226 0.478227 10 1 0 1.012872 1.931330 0.650205 11 1 0 0.511057 0.448932 1.482318 12 6 0 1.692430 0.145293 -0.307419 13 1 0 1.924919 0.579918 -1.281951 14 6 0 2.295948 -0.960380 0.128232 15 1 0 2.086551 -1.418520 1.083689 16 1 0 3.044326 -1.485489 -0.445621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079465 0.000000 3 H 1.079379 1.804434 0.000000 4 C 1.332866 2.130836 2.121827 0.000000 5 H 2.123582 3.103406 2.495807 1.092603 0.000000 6 C 2.499775 2.787547 3.494850 1.500801 2.191036 7 H 3.179477 3.497256 4.103727 2.139791 2.562498 8 H 2.640821 2.470723 3.719460 2.162973 3.105374 9 C 3.586951 3.933858 4.474474 2.511385 2.792644 10 H 4.441753 4.591792 5.408240 3.455544 3.842702 11 H 3.517420 3.812521 4.312704 2.711628 3.040696 12 C 4.354865 4.972171 5.052371 3.083893 2.800320 13 H 4.876813 5.485145 5.597386 3.551152 3.231506 14 C 4.863682 5.605188 5.350779 3.702326 3.157866 15 H 4.792256 5.501302 5.189284 3.830551 3.369717 16 H 5.696546 6.516810 6.085197 4.516268 3.794574 6 7 8 9 10 6 C 0.000000 7 H 1.109316 0.000000 8 H 1.108007 1.771650 0.000000 9 C 1.541989 2.186533 2.172344 0.000000 10 H 2.175095 2.575018 2.415629 1.109149 0.000000 11 H 2.177421 3.097685 2.560848 1.108369 1.772494 12 C 2.517582 2.711878 3.454431 1.501046 2.137469 13 H 2.835091 2.578128 3.776236 2.192479 2.528117 14 C 3.566219 3.907308 4.507129 2.500823 3.206357 15 H 3.888444 4.477387 4.708832 2.786671 3.544318 16 H 4.462048 4.629446 5.462414 3.496258 4.123384 11 12 13 14 15 11 H 0.000000 12 C 2.165872 0.000000 13 H 3.107628 1.092091 0.000000 14 C 2.646800 1.332868 2.121036 0.000000 15 H 2.475574 2.129794 3.100989 1.080110 0.000000 16 H 3.725102 2.122775 2.493677 1.079405 1.805715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.86D-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 -2.558931 -0.671000 0.168342 2 1 0 -3.191243 0.070031 0.633423 3 1 0 -3.009109 -1.650947 0.122498 4 6 0 -1.340112 -0.412516 -0.305153 5 1 0 -0.723087 -1.187809 -0.765566 6 6 0 -0.697851 0.943028 -0.256122 7 1 0 -0.549310 1.314239 -1.290879 8 1 0 -1.358330 1.679964 0.242247 9 6 0 0.652366 0.894952 0.487069 10 1 0 1.006562 1.930656 0.666163 11 1 0 0.505547 0.442317 1.488092 12 6 0 1.691723 0.151714 -0.300632 13 1 0 1.925708 0.592663 -1.271960 14 6 0 2.296272 -0.955456 0.129754 15 1 0 2.085469 -1.419761 1.081920 16 1 0 3.046988 -1.475692 -0.445483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1138710 1.9117325 1.6526774 Leave Link 202 at Thu Oct 1 10:36:38 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= 103.067152390 ECS= 2.823565900 EG= 0.286312339 EHC= 0.000481370 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.177512000 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 138.1764555375 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 10:36:38 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 10:36:38 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche3.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000707 -0.000126 -0.000420 Ang= 0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.314389425947468E-01 DIIS: error= 2.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314389425947468E-01 IErMin= 1 ErrMin= 2.25D-03 ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-04 BMatP= 2.32D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.79D-04 MaxDP=5.47D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.305322133580148E-01 Delta-E= -0.000906729237 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.305322133580148E-01 IErMin= 2 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-05 BMatP= 2.32D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: -0.696D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.689D+00 0.169D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=7.11D-04 MaxDP=4.97D-03 DE=-9.07D-04 OVMax= 3.98D-03 Cycle 3 Pass 1 IDiag 3: E= 0.302804236590362E-01 Delta-E= -0.000251789699 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.302804236590362E-01 IErMin= 3 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 4.44D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: 0.402D+00-0.106D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.401D+00-0.106D+01 0.166D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.31D-03 DE=-2.52D-04 OVMax= 1.34D-03 Cycle 4 Pass 1 IDiag 3: E= 0.302711212629561E-01 Delta-E= -0.000009302396 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.302711212629561E-01 IErMin= 4 ErrMin= 3.79D-05 ErrMax= 3.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-08 BMatP= 1.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D+00 0.579D+00-0.101D+01 0.165D+01 Coeff: -0.217D+00 0.579D+00-0.101D+01 0.165D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=2.52D-04 DE=-9.30D-06 OVMax= 3.29D-04 Cycle 5 Pass 1 IDiag 3: E= 0.302707828467135E-01 Delta-E= -0.000000338416 Rises=F Damp=F DIIS: error= 5.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.302707828467135E-01 IErMin= 5 ErrMin= 5.46D-06 ErrMax= 5.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 4.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.963D-01-0.257D+00 0.455D+00-0.821D+00 0.153D+01 Coeff: 0.963D-01-0.257D+00 0.455D+00-0.821D+00 0.153D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=3.27D-05 DE=-3.38D-07 OVMax= 4.85D-05 Cycle 6 Pass 1 IDiag 3: E= 0.302707725130347E-01 Delta-E= -0.000000010334 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.302707725130347E-01 IErMin= 6 ErrMin= 1.79D-06 ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-01 0.122D+00-0.217D+00 0.400D+00-0.907D+00 0.165D+01 Coeff: -0.459D-01 0.122D+00-0.217D+00 0.400D+00-0.907D+00 0.165D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=1.19D-05 DE=-1.03D-08 OVMax= 1.63D-05 Cycle 7 Pass 1 IDiag 3: E= 0.302707716711552E-01 Delta-E= -0.000000000842 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.302707716711552E-01 IErMin= 7 ErrMin= 3.71D-07 ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-12 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-01-0.330D-01 0.586D-01-0.110D+00 0.276D+00-0.696D+00 Coeff-Com: 0.149D+01 Coeff: 0.124D-01-0.330D-01 0.586D-01-0.110D+00 0.276D+00-0.696D+00 Coeff: 0.149D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=3.41D-07 MaxDP=2.48D-06 DE=-8.42D-10 OVMax= 3.39D-06 Cycle 8 Pass 1 IDiag 3: E= 0.302707716296027E-01 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 5.91D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.302707716296027E-01 IErMin= 8 ErrMin= 5.91D-08 ErrMax= 5.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-13 BMatP= 5.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-02 0.478D-02-0.850D-02 0.163D-01-0.455D-01 0.135D+00 Coeff-Com: -0.431D+00 0.133D+01 Coeff: -0.180D-02 0.478D-02-0.850D-02 0.163D-01-0.455D-01 0.135D+00 Coeff: -0.431D+00 0.133D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=5.60D-08 MaxDP=4.25D-07 DE=-4.16D-11 OVMax= 3.62D-07 Cycle 9 Pass 1 IDiag 3: E= 0.302707716279826E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.91D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.302707716279826E-01 IErMin= 9 ErrMin= 2.91D-08 ErrMax= 2.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 2.53D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03-0.110D-02 0.196D-02-0.400D-02 0.138D-01-0.499D-01 Coeff-Com: 0.215D+00-0.103D+01 0.185D+01 Coeff: 0.413D-03-0.110D-02 0.196D-02-0.400D-02 0.138D-01-0.499D-01 Coeff: 0.215D+00-0.103D+01 0.185D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.82D-08 MaxDP=2.72D-07 DE=-1.62D-12 OVMax= 2.30D-07 Cycle 10 Pass 1 IDiag 3: E= 0.302707716276416E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.19D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.302707716276416E-01 IErMin=10 ErrMin= 8.19D-09 ErrMax= 8.19D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-15 BMatP= 4.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.965D-04 0.255D-03-0.457D-03 0.103D-02-0.443D-02 0.181D-01 Coeff-Com: -0.920D-01 0.511D+00-0.115D+01 0.172D+01 Coeff: -0.965D-04 0.255D-03-0.457D-03 0.103D-02-0.443D-02 0.181D-01 Coeff: -0.920D-01 0.511D+00-0.115D+01 0.172D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=9.44D-08 DE=-3.41D-13 OVMax= 8.54D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.302707716276E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0006 KE=-5.056900770830D+01 PE=-2.047344307720D+02 EE= 1.171572537144D+02 Leave Link 502 at Thu Oct 1 10:36:39 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 10:36:39 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.63599872D-02 2.47475577D-01-3.80027650D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002410512 0.000480578 -0.001150921 2 1 -0.000313370 -0.000478925 0.000029626 3 1 -0.000584035 0.000084826 0.000205987 4 6 -0.001962272 -0.000369615 0.000552320 5 1 -0.000069643 -0.000063588 0.000330769 6 6 0.001850985 -0.000688855 0.001533471 7 1 -0.000418962 0.000479872 -0.000123204 8 1 -0.000096684 0.000469387 -0.000320381 9 6 -0.001446619 -0.000158368 -0.002270783 10 1 0.000152419 0.000164313 0.000837944 11 1 -0.000001434 0.000259550 0.000358937 12 6 0.001089619 -0.001237638 0.000538329 13 1 -0.000097098 -0.000391748 0.000161694 14 6 -0.001108271 0.002276590 -0.000841174 15 1 0.000403172 -0.000358250 -0.000244143 16 1 0.000191682 -0.000468132 0.000401531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410512 RMS 0.000899170 Leave Link 716 at Thu Oct 1 10:36:39 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 0.001727543 RMS 0.000426219 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 = .42622D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.11D-04 DEPred=-3.36D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 7.7340D-01 3.6769D-01 Trust test= 1.23D+00 RLast= 1.23D-01 DXMaxT set to 4.60D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00577 0.00647 0.01747 0.01759 Eigenvalues --- 0.03186 0.03194 0.03194 0.03200 0.04100 Eigenvalues --- 0.04137 0.04692 0.05389 0.09083 0.09187 Eigenvalues --- 0.12574 0.12742 0.14047 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16182 0.21882 0.21939 Eigenvalues --- 0.21999 0.22448 0.26519 0.31456 0.31894 Eigenvalues --- 0.33977 0.35167 0.35361 0.35524 0.36405 Eigenvalues --- 0.36583 0.36650 0.36764 0.36795 0.36985 Eigenvalues --- 0.62830 0.80065 RFO step: Lambda=-9.70065355D-05 EMin= 2.24995081D-03 Quartic linear search produced a step of 0.32965. Iteration 1 RMS(Cart)= 0.03366290 RMS(Int)= 0.00031822 Iteration 2 RMS(Cart)= 0.00051153 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000908 ITry= 1 IFail=0 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 4.60D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03989 -0.00014 -0.00047 0.00018 -0.00029 2.03960 R2 2.03973 0.00016 0.00014 0.00091 0.00105 2.04078 R3 2.51875 -0.00173 -0.00425 0.00053 -0.00372 2.51503 R4 2.06472 -0.00013 0.00160 -0.00035 0.00126 2.06598 R5 2.83610 0.00054 -0.00200 0.00314 0.00114 2.83724 R6 2.09630 0.00022 0.00347 -0.00002 0.00345 2.09975 R7 2.09383 0.00023 0.00360 0.00003 0.00363 2.09746 R8 2.91394 -0.00123 -0.00142 -0.00581 -0.00722 2.90671 R9 2.09599 0.00033 0.00364 0.00031 0.00396 2.09994 R10 2.09451 0.00022 0.00379 -0.00006 0.00373 2.09825 R11 2.83657 0.00041 -0.00185 0.00246 0.00061 2.83718 R12 2.06375 -0.00032 0.00102 -0.00083 0.00019 2.06395 R13 2.51876 -0.00166 -0.00400 0.00048 -0.00351 2.51524 R14 2.04111 -0.00014 -0.00028 0.00009 -0.00019 2.04092 R15 2.03978 0.00015 0.00019 0.00083 0.00102 2.04080 A1 1.97930 -0.00079 -0.00385 -0.00573 -0.00958 1.96972 A2 2.15984 0.00035 0.00216 0.00257 0.00473 2.16457 A3 2.14404 0.00044 0.00169 0.00316 0.00485 2.14890 A4 2.12762 -0.00033 0.00108 -0.00178 -0.00070 2.12692 A5 2.15902 0.00035 -0.00167 0.00277 0.00110 2.16012 A6 1.99654 -0.00003 0.00059 -0.00099 -0.00040 1.99614 A7 1.90612 -0.00009 -0.00093 0.00016 -0.00079 1.90533 A8 1.93941 -0.00008 0.00107 0.00151 0.00256 1.94197 A9 1.94154 0.00043 0.00118 0.00337 0.00453 1.94607 A10 1.85127 -0.00030 -0.00438 -0.00629 -0.01066 1.84061 A11 1.92065 -0.00004 0.00278 -0.00108 0.00169 1.92234 A12 1.90277 0.00005 0.00010 0.00186 0.00194 1.90472 A13 1.90534 0.00005 0.00181 0.00126 0.00305 1.90839 A14 1.90925 -0.00014 0.00028 -0.00084 -0.00057 1.90868 A15 1.94854 0.00054 0.00186 0.00387 0.00570 1.95424 A16 1.85231 -0.00029 -0.00498 -0.00650 -0.01147 1.84083 A17 1.90284 -0.00012 -0.00050 0.00143 0.00089 1.90373 A18 1.94277 -0.00007 0.00124 0.00031 0.00154 1.94431 A19 1.99893 0.00010 0.00119 -0.00028 0.00091 1.99984 A20 2.16026 0.00020 -0.00229 0.00200 -0.00028 2.15998 A21 2.12400 -0.00030 0.00109 -0.00172 -0.00063 2.12337 A22 2.15701 0.00036 0.00221 0.00260 0.00481 2.16181 A23 2.14566 0.00046 0.00182 0.00329 0.00511 2.15078 A24 1.98051 -0.00082 -0.00403 -0.00588 -0.00992 1.97060 D1 3.13534 0.00000 -0.00144 0.00144 0.00000 3.13534 D2 -0.00514 -0.00002 -0.00152 -0.00037 -0.00189 -0.00704 D3 -0.00523 -0.00005 0.00006 -0.00168 -0.00162 -0.00685 D4 3.13748 -0.00007 -0.00003 -0.00349 -0.00352 3.13396 D5 -2.01290 0.00038 0.01054 0.03221 0.04275 -1.97016 D6 0.02338 -0.00008 0.00525 0.02551 0.03075 0.05413 D7 2.14689 0.00023 0.00693 0.03127 0.03820 2.18509 D8 1.12972 0.00037 0.01046 0.03052 0.04098 1.17071 D9 -3.11718 -0.00010 0.00517 0.02382 0.02898 -3.08819 D10 -0.99366 0.00021 0.00684 0.02958 0.03643 -0.95723 D11 -2.96299 0.00022 0.01119 0.01814 0.02933 -2.93366 D12 -0.94309 -0.00018 0.00639 0.01059 0.01699 -0.92610 D13 1.21513 -0.00000 0.00944 0.01305 0.02248 1.23761 D14 1.20529 0.00009 0.00973 0.01643 0.02616 1.23146 D15 -3.05799 -0.00031 0.00494 0.00889 0.01382 -3.04417 D16 -0.89977 -0.00014 0.00798 0.01134 0.01931 -0.88046 D17 -0.81828 0.00044 0.01337 0.02355 0.03693 -0.78135 D18 1.20162 0.00004 0.00858 0.01600 0.02459 1.22621 D19 -2.92335 0.00022 0.01163 0.01846 0.03008 -2.89326 D20 1.06895 -0.00006 -0.00514 -0.01920 -0.02434 1.04461 D21 -2.07557 -0.00006 -0.00532 -0.01921 -0.02453 -2.10010 D22 -1.03758 -0.00038 -0.00824 -0.02418 -0.03242 -1.07000 D23 2.10109 -0.00038 -0.00843 -0.02419 -0.03261 2.06848 D24 -3.07509 0.00009 -0.00257 -0.01729 -0.01986 -3.09494 D25 0.06358 0.00009 -0.00275 -0.01730 -0.02005 0.04353 D26 0.00816 0.00001 0.00107 0.00015 0.00122 0.00938 D27 -3.13435 0.00004 0.00049 0.00156 0.00204 -3.13230 D28 -3.13656 0.00001 0.00088 0.00014 0.00102 -3.13554 D29 0.00412 0.00004 0.00029 0.00155 0.00184 0.00596 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.104786 0.001800 NO RMS Displacement 0.033492 0.001200 NO Predicted change in Energy=-7.738176D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:39 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 -2.586684 -0.650674 0.163254 2 1 0 -3.225191 0.106356 0.592352 3 1 0 -3.053460 -1.623979 0.130724 4 6 0 -1.353903 -0.420084 -0.282129 5 1 0 -0.735031 -1.215627 -0.705621 6 6 0 -0.694596 0.928491 -0.252625 7 1 0 -0.553083 1.288260 -1.294343 8 1 0 -1.344931 1.683960 0.235506 9 6 0 0.657549 0.879098 0.478964 10 1 0 1.010496 1.915257 0.670438 11 1 0 0.516961 0.423978 1.481943 12 6 0 1.699122 0.144746 -0.314741 13 1 0 1.912263 0.577315 -1.294711 14 6 0 2.328404 -0.944604 0.119894 15 1 0 2.142002 -1.404921 1.078947 16 1 0 3.082498 -1.461462 -0.454982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079310 0.000000 3 H 1.079935 1.799070 0.000000 4 C 1.330897 2.131566 2.123277 0.000000 5 H 2.121965 3.103751 2.498267 1.093269 0.000000 6 C 2.499344 2.791739 3.496613 1.501404 2.191822 7 H 3.165373 3.478027 4.094366 2.141105 2.578594 8 H 2.645314 2.480232 3.724582 2.166802 3.108907 9 C 3.600684 3.960512 4.489795 2.512584 2.780359 10 H 4.447577 4.606436 5.416015 3.457106 3.839640 11 H 3.539270 3.859528 4.332185 2.706386 3.006863 12 C 4.385124 5.007310 5.090567 3.105006 2.815760 13 H 4.886117 5.493290 5.615689 3.562017 3.251128 14 C 4.924060 5.671873 5.424586 3.741140 3.184268 15 H 4.875228 5.597096 5.285824 3.878631 3.390846 16 H 5.760141 6.583457 6.165991 4.560263 3.833639 6 7 8 9 10 6 C 0.000000 7 H 1.111141 0.000000 8 H 1.109929 1.767496 0.000000 9 C 1.538167 2.185786 2.171865 0.000000 10 H 2.175566 2.588102 2.406387 1.111242 0.000000 11 H 2.175116 3.098345 2.570565 1.110345 1.768058 12 C 2.519524 2.709183 3.455172 1.501372 2.139975 13 H 2.829307 2.565808 3.765042 2.193468 2.542653 14 C 3.575721 3.910078 4.518418 2.499315 3.196683 15 H 3.906940 4.488787 4.734055 2.789323 3.531397 16 H 4.474289 4.634970 5.474722 3.497264 4.118494 11 12 13 14 15 11 H 0.000000 12 C 2.168766 0.000000 13 H 3.111299 1.092193 0.000000 14 C 2.647549 1.331009 2.119084 0.000000 15 H 2.479522 2.130722 3.101015 1.080009 0.000000 16 H 3.726733 2.124453 2.496239 1.079946 1.800186 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= 8.17D-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 -2.586276 -0.656527 0.158221 2 1 0 -3.228133 0.098423 0.585982 3 1 0 -3.050058 -1.631209 0.124120 4 6 0 -1.353056 -0.422081 -0.283923 5 1 0 -0.730733 -1.215605 -0.706144 6 6 0 -0.697857 0.928445 -0.252212 7 1 0 -0.554761 1.289047 -1.293424 8 1 0 -1.351689 1.681775 0.234552 9 6 0 0.652558 0.882799 0.482808 10 1 0 1.001919 1.919930 0.675586 11 1 0 0.510771 0.426862 1.485247 12 6 0 1.698342 0.151874 -0.308521 13 1 0 1.912690 0.585466 -1.287775 14 6 0 2.329763 -0.935764 0.127296 15 1 0 2.142289 -1.397017 1.085690 16 1 0 3.086862 -1.450141 -0.445855 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2910419 1.8772315 1.6327413 Leave Link 202 at Thu Oct 1 10:36:39 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= 102.923673393 ECS= 2.823464323 EG= 0.286507187 EHC= 0.000480909 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.034125813 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 138.0330693503 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 1.2 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 10:36:39 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche3.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.002063 -0.000394 -0.000641 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 2.0 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= 0.320396979508359E-01 DIIS: error= 3.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.320396979508359E-01 IErMin= 1 ErrMin= 3.31D-03 ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.12D-03 MaxDP=8.75D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.306473868602097E-01 Delta-E= -0.001392311091 Rises=F Damp=F DIIS: error= 1.75D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.306473868602097E-01 IErMin= 2 ErrMin= 1.75D-03 ErrMax= 1.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-05 BMatP= 3.21D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.75D-02 Coeff-Com: -0.802D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.788D+00 0.179D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.02D-03 MaxDP=8.23D-03 DE=-1.39D-03 OVMax= 7.10D-03 Cycle 3 Pass 1 IDiag 3: E= 0.301876969872410E-01 Delta-E= -0.000459689873 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301876969872410E-01 IErMin= 3 ErrMin= 2.91D-04 ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 7.16D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.475D+00-0.116D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.473D+00-0.115D+01 0.168D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=1.70D-03 DE=-4.60D-04 OVMax= 1.73D-03 Cycle 4 Pass 1 IDiag 3: E= 0.301727070563516E-01 Delta-E= -0.000014989931 Rises=F Damp=F DIIS: error= 2.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.301727070563516E-01 IErMin= 4 ErrMin= 2.72D-05 ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D+00 0.554D+00-0.886D+00 0.156D+01 Coeff: -0.225D+00 0.554D+00-0.886D+00 0.156D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.95D-05 MaxDP=1.91D-04 DE=-1.50D-05 OVMax= 2.56D-04 Cycle 5 Pass 1 IDiag 3: E= 0.301723504446159E-01 Delta-E= -0.000000356612 Rises=F Damp=F DIIS: error= 8.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.301723504446159E-01 IErMin= 5 ErrMin= 8.83D-06 ErrMax= 8.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D+00-0.258D+00 0.418D+00-0.845D+00 0.158D+01 Coeff: 0.105D+00-0.258D+00 0.418D+00-0.845D+00 0.158D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=6.98D-06 MaxDP=5.49D-05 DE=-3.57D-07 OVMax= 7.65D-05 Cycle 6 Pass 1 IDiag 3: E= 0.301723304817187E-01 Delta-E= -0.000000019963 Rises=F Damp=F DIIS: error= 2.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.301723304817187E-01 IErMin= 6 ErrMin= 2.44D-06 ErrMax= 2.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-01 0.101D+00-0.164D+00 0.344D+00-0.834D+00 0.159D+01 Coeff: -0.412D-01 0.101D+00-0.164D+00 0.344D+00-0.834D+00 0.159D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.69D-05 DE=-2.00D-08 OVMax= 2.23D-05 Cycle 7 Pass 1 IDiag 3: E= 0.301723290016866E-01 Delta-E= -0.000000001480 Rises=F Damp=F DIIS: error= 4.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.301723290016866E-01 IErMin= 7 ErrMin= 4.50D-07 ErrMax= 4.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-12 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-02-0.171D-01 0.278D-01-0.605D-01 0.180D+00-0.537D+00 Coeff-Com: 0.140D+01 Coeff: 0.697D-02-0.171D-01 0.278D-01-0.605D-01 0.180D+00-0.537D+00 Coeff: 0.140D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=3.80D-07 MaxDP=2.98D-06 DE=-1.48D-09 OVMax= 3.34D-06 Cycle 8 Pass 1 IDiag 3: E= 0.301723289484244E-01 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 5.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.301723289484244E-01 IErMin= 8 ErrMin= 5.84D-08 ErrMax= 5.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-13 BMatP= 8.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-03 0.138D-02-0.224D-02 0.537D-02-0.217D-01 0.897D-01 Coeff-Com: -0.370D+00 0.130D+01 Coeff: -0.563D-03 0.138D-02-0.224D-02 0.537D-02-0.217D-01 0.897D-01 Coeff: -0.370D+00 0.130D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=3.12D-07 DE=-5.33D-11 OVMax= 3.46D-07 Cycle 9 Pass 1 IDiag 3: E= 0.301723289464348E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.301723289464348E-01 IErMin= 9 ErrMin= 2.38D-08 ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-14 BMatP= 2.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.327D-03 0.538D-03-0.154D-02 0.851D-02-0.423D-01 Coeff-Com: 0.210D+00-0.100D+01 0.183D+01 Coeff: 0.134D-03-0.327D-03 0.538D-03-0.154D-02 0.851D-02-0.423D-01 Coeff: 0.210D+00-0.100D+01 0.183D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.68D-08 MaxDP=2.16D-07 DE=-1.99D-12 OVMax= 1.92D-07 Cycle 10 Pass 1 IDiag 3: E= 0.301723289462643E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.12D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.301723289462643E-01 IErMin=10 ErrMin= 7.12D-09 ErrMax= 7.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-15 BMatP= 4.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-05 0.706D-05-0.157D-04 0.221D-03-0.266D-02 0.162D-01 Coeff-Com: -0.910D-01 0.486D+00-0.110D+01 0.169D+01 Coeff: -0.354D-05 0.706D-05-0.157D-04 0.221D-03-0.266D-02 0.162D-01 Coeff: -0.910D-01 0.486D+00-0.110D+01 0.169D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=8.38D-08 DE=-1.71D-13 OVMax= 8.36D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.301723289463E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0006 KE=-5.056964987444D+01 PE=-2.044477786835D+02 EE= 1.170145315366D+02 Leave Link 502 at Thu Oct 1 10:36:40 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 10:36:40 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.49155622D-02 2.47578410D-01-3.49840159D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430638 -0.000184454 -0.000170516 2 1 -0.000060722 0.000021053 0.000056664 3 1 -0.000043257 0.000010188 0.000022758 4 6 0.000574434 0.000276874 -0.000242536 5 1 -0.000099848 0.000203497 0.000366719 6 6 0.000084536 0.000463050 -0.000068114 7 1 -0.000301801 -0.000127340 0.000329198 8 1 0.000209293 -0.000533836 -0.000234317 9 6 -0.000047589 0.000376216 0.000079199 10 1 0.000007590 -0.000560227 0.000043353 11 1 0.000202744 0.000061490 -0.000457961 12 6 -0.000349088 0.000541397 -0.000027541 13 1 -0.000170178 -0.000227575 0.000190343 14 6 0.000391788 -0.000240022 0.000060873 15 1 0.000022858 -0.000050668 0.000011560 16 1 0.000009877 -0.000029642 0.000040317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574434 RMS 0.000258566 Leave Link 716 at Thu Oct 1 10:36:40 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 0.000589033 RMS 0.000189340 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 = .18934D-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= -9.84D-05 DEPred=-7.74D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 7.7340D-01 4.1069D-01 Trust test= 1.27D+00 RLast= 1.37D-01 DXMaxT set to 4.60D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00211 0.00350 0.00647 0.01746 0.01759 Eigenvalues --- 0.03187 0.03194 0.03194 0.03202 0.04041 Eigenvalues --- 0.04083 0.05133 0.05366 0.08994 0.09254 Eigenvalues --- 0.12775 0.12831 0.14790 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16158 0.21874 0.21940 Eigenvalues --- 0.21997 0.22341 0.27272 0.31454 0.32694 Eigenvalues --- 0.35106 0.35270 0.35507 0.35922 0.36401 Eigenvalues --- 0.36647 0.36701 0.36769 0.36796 0.37092 Eigenvalues --- 0.62830 0.88639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.92230176D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -9.84D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1729152668D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 4.36D-03 Info= 0 Equed=N FErr= 4.81D-15 BErr= 2.78D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.99939 -0.99939 Iteration 1 RMS(Cart)= 0.03457922 RMS(Int)= 0.00040137 Iteration 2 RMS(Cart)= 0.00059750 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000855 ITry= 1 IFail=0 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 4.60D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03960 0.00007 -0.00029 0.00038 0.00008 2.03969 R2 2.04078 0.00001 0.00105 -0.00055 0.00050 2.04128 R3 2.51503 0.00049 -0.00372 0.00237 -0.00135 2.51368 R4 2.06598 -0.00035 0.00126 -0.00129 -0.00004 2.06594 R5 2.83724 -0.00027 0.00114 -0.00276 -0.00162 2.83562 R6 2.09975 -0.00039 0.00345 -0.00228 0.00117 2.10092 R7 2.09746 -0.00059 0.00363 -0.00308 0.00055 2.09801 R8 2.90671 0.00004 -0.00722 0.00447 -0.00275 2.90397 R9 2.09994 -0.00051 0.00395 -0.00304 0.00092 2.10086 R10 2.09825 -0.00046 0.00373 -0.00259 0.00114 2.09939 R11 2.83718 -0.00021 0.00061 -0.00210 -0.00149 2.83569 R12 2.06395 -0.00029 0.00019 -0.00063 -0.00043 2.06351 R13 2.51524 0.00050 -0.00351 0.00233 -0.00118 2.51406 R14 2.04092 0.00003 -0.00019 0.00022 0.00003 2.04096 R15 2.04080 -0.00000 0.00102 -0.00054 0.00048 2.04128 A1 1.96972 -0.00006 -0.00958 0.00433 -0.00525 1.96447 A2 2.16457 0.00002 0.00473 -0.00209 0.00264 2.16721 A3 2.14890 0.00004 0.00485 -0.00224 0.00261 2.15151 A4 2.12692 -0.00009 -0.00070 0.00061 -0.00009 2.12682 A5 2.16012 0.00019 0.00110 -0.00031 0.00079 2.16091 A6 1.99614 -0.00010 -0.00040 -0.00030 -0.00069 1.99545 A7 1.90533 -0.00011 -0.00079 -0.00167 -0.00248 1.90285 A8 1.94197 -0.00020 0.00256 -0.00331 -0.00078 1.94119 A9 1.94607 0.00011 0.00452 -0.00199 0.00251 1.94858 A10 1.84061 -0.00002 -0.01066 0.00510 -0.00556 1.83505 A11 1.92234 0.00003 0.00169 0.00084 0.00254 1.92488 A12 1.90472 0.00017 0.00194 0.00143 0.00335 1.90806 A13 1.90839 0.00007 0.00305 0.00011 0.00314 1.91152 A14 1.90868 0.00015 -0.00057 0.00259 0.00201 1.91069 A15 1.95424 0.00006 0.00570 -0.00282 0.00285 1.95708 A16 1.84083 -0.00003 -0.01147 0.00545 -0.00602 1.83481 A17 1.90373 -0.00008 0.00089 -0.00194 -0.00108 1.90265 A18 1.94431 -0.00018 0.00154 -0.00288 -0.00136 1.94295 A19 1.99984 -0.00009 0.00091 -0.00084 0.00007 1.99991 A20 2.15998 0.00022 -0.00028 0.00052 0.00024 2.16021 A21 2.12337 -0.00012 -0.00063 0.00032 -0.00031 2.12305 A22 2.16181 0.00003 0.00480 -0.00199 0.00281 2.16462 A23 2.15078 0.00004 0.00511 -0.00242 0.00269 2.15347 A24 1.97060 -0.00007 -0.00991 0.00441 -0.00550 1.96509 D1 3.13534 -0.00002 0.00000 -0.00116 -0.00116 3.13418 D2 -0.00704 -0.00002 -0.00189 -0.00049 -0.00238 -0.00942 D3 -0.00685 0.00001 -0.00162 0.00148 -0.00014 -0.00699 D4 3.13396 -0.00000 -0.00352 0.00215 -0.00136 3.13260 D5 -1.97016 0.00024 0.04272 0.00836 0.05107 -1.91909 D6 0.05413 0.00004 0.03073 0.01166 0.04239 0.09651 D7 2.18509 0.00020 0.03818 0.00974 0.04792 2.23302 D8 1.17071 0.00024 0.04096 0.00898 0.04993 1.22064 D9 -3.08819 0.00003 0.02897 0.01228 0.04125 -3.04695 D10 -0.95723 0.00020 0.03641 0.01037 0.04679 -0.91044 D11 -2.93366 -0.00003 0.02932 -0.01525 0.01408 -2.91958 D12 -0.92610 0.00006 0.01698 -0.00725 0.00972 -0.91638 D13 1.23761 -0.00002 0.02247 -0.01103 0.01143 1.24904 D14 1.23146 0.00001 0.02615 -0.01237 0.01379 1.24524 D15 -3.04417 0.00011 0.01381 -0.00437 0.00943 -3.03474 D16 -0.88046 0.00003 0.01930 -0.00815 0.01114 -0.86933 D17 -0.78135 -0.00008 0.03691 -0.01979 0.01714 -0.76420 D18 1.22621 0.00001 0.02457 -0.01179 0.01279 1.23900 D19 -2.89326 -0.00007 0.03006 -0.01557 0.01449 -2.87877 D20 1.04461 -0.00012 -0.02432 -0.00756 -0.03188 1.01273 D21 -2.10010 -0.00012 -0.02451 -0.00800 -0.03251 -2.13261 D22 -1.07000 -0.00019 -0.03240 -0.00454 -0.03694 -1.10694 D23 2.06848 -0.00020 -0.03260 -0.00498 -0.03757 2.03090 D24 -3.09494 -0.00001 -0.01984 -0.00834 -0.02819 -3.12313 D25 0.04353 -0.00001 -0.02003 -0.00878 -0.02882 0.01472 D26 0.00938 0.00001 0.00122 0.00018 0.00140 0.01078 D27 -3.13230 0.00001 0.00204 -0.00068 0.00136 -3.13094 D28 -3.13554 0.00000 0.00102 -0.00029 0.00073 -3.13481 D29 0.00596 0.00000 0.00184 -0.00115 0.00069 0.00665 Item Value Threshold Converged? Maximum Force 0.000589 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.114080 0.001800 NO RMS Displacement 0.034481 0.001200 NO Predicted change in Energy=-3.531922D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:40 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 -2.612609 -0.636017 0.143201 2 1 0 -3.261736 0.132006 0.535352 3 1 0 -3.088009 -1.605560 0.114669 4 6 0 -1.363767 -0.423378 -0.262463 5 1 0 -0.736602 -1.231793 -0.647592 6 6 0 -0.695355 0.919862 -0.238595 7 1 0 -0.563228 1.277534 -1.282922 8 1 0 -1.339935 1.680886 0.249198 9 6 0 0.661070 0.865302 0.481559 10 1 0 1.016528 1.899205 0.683128 11 1 0 0.530220 0.403246 1.483350 12 6 0 1.699366 0.139454 -0.322707 13 1 0 1.884083 0.561434 -1.312757 14 6 0 2.358400 -0.930549 0.113971 15 1 0 2.202370 -1.382868 1.082229 16 1 0 3.111620 -1.442653 -0.466750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079355 0.000000 3 H 1.080201 1.796188 0.000000 4 C 1.330182 2.132427 2.124333 0.000000 5 H 2.121250 3.104127 2.499971 1.093250 0.000000 6 C 2.498477 2.793926 3.496762 1.500546 2.190570 7 H 3.145706 3.449682 4.079217 2.138996 2.594307 8 H 2.645557 2.484800 3.724861 2.165709 3.106758 9 C 3.617377 3.991118 4.505037 2.512813 2.761571 10 H 4.459765 4.631239 5.427130 3.457505 3.827196 11 H 3.571196 3.918061 4.358918 2.705247 2.969697 12 C 4.405854 5.034764 5.114228 3.114995 2.814215 13 H 4.875852 5.484465 5.608484 3.552675 3.244394 14 C 4.979812 5.735199 5.488079 3.775375 3.201525 15 H 4.962215 5.696523 5.382739 3.930160 3.413599 16 H 5.812873 6.641041 6.228963 4.594534 3.858235 6 7 8 9 10 6 C 0.000000 7 H 1.111758 0.000000 8 H 1.110218 1.764471 0.000000 9 C 1.536713 2.186832 2.173291 0.000000 10 H 2.176977 2.597587 2.406009 1.111727 0.000000 11 H 2.175780 3.100366 2.579336 1.110947 1.764863 12 C 2.520079 2.708610 3.455494 1.500585 2.138853 13 H 2.817053 2.550101 3.753288 2.192638 2.554572 14 C 3.587999 3.919547 4.529411 2.498225 3.183091 15 H 3.929879 4.507795 4.756938 2.791178 3.512479 16 H 4.486267 4.644358 5.485018 3.497304 4.108484 11 12 13 14 15 11 H 0.000000 12 C 2.167563 0.000000 13 H 3.110656 1.091964 0.000000 14 C 2.645081 1.330384 2.118146 0.000000 15 H 2.479353 2.131742 3.101221 1.080028 0.000000 16 H 3.724763 2.125623 2.497787 1.080198 1.797121 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.27D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610352 -0.645910 0.146966 2 1 0 -3.263837 0.121992 0.532052 3 1 0 -3.080789 -1.618060 0.125848 4 6 0 -1.362124 -0.430256 -0.258994 5 1 0 -0.730403 -1.238602 -0.636751 6 6 0 -0.700569 0.916518 -0.245385 7 1 0 -0.569016 1.266279 -1.292461 8 1 0 -1.349587 1.678229 0.235402 9 6 0 0.655256 0.874769 0.476751 10 1 0 1.005219 1.912086 0.670235 11 1 0 0.525560 0.420288 1.482151 12 6 0 1.698181 0.147640 -0.320334 13 1 0 1.881932 0.562417 -1.313601 14 6 0 2.362119 -0.915379 0.125871 15 1 0 2.207235 -1.360527 1.097630 16 1 0 3.118622 -1.428391 -0.449759 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4595914 1.8482771 1.6157410 Leave Link 202 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.820600353 ECS= 2.825056379 EG= 0.286720827 EHC= 0.000481291 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.932858850 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9318023874 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:40 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 10:36:40 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche3.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003109 -0.000905 -0.000936 Ang= 0.39 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.324274578848076E-01 DIIS: error= 3.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.324274578848076E-01 IErMin= 1 ErrMin= 3.86D-03 ErrMax= 3.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 3.68D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.25D-03 MaxDP=9.46D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.307419601540744E-01 Delta-E= -0.001685497731 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.307419601540744E-01 IErMin= 2 ErrMin= 2.02D-03 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-05 BMatP= 3.68D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.866D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.849D+00 0.185D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.21D-03 MaxDP=9.21D-03 DE=-1.69D-03 OVMax= 9.63D-03 Cycle 3 Pass 1 IDiag 3: E= 0.301367617962569E-01 Delta-E= -0.000605198358 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301367617962569E-01 IErMin= 3 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 8.86D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.510D+00-0.119D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.509D+00-0.119D+01 0.168D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=1.57D-03 DE=-6.05D-04 OVMax= 2.12D-03 Cycle 4 Pass 1 IDiag 3: E= 0.301191961724498E-01 Delta-E= -0.000017565624 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.301191961724498E-01 IErMin= 4 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-08 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D+00 0.567D+00-0.865D+00 0.154D+01 Coeff: -0.241D+00 0.567D+00-0.865D+00 0.154D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=1.91D-04 DE=-1.76D-05 OVMax= 3.48D-04 Cycle 5 Pass 1 IDiag 3: E= 0.301187975641426E-01 Delta-E= -0.000000398608 Rises=F Damp=F DIIS: error= 9.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.301187975641426E-01 IErMin= 5 ErrMin= 9.62D-06 ErrMax= 9.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-09 BMatP= 5.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00-0.239D+00 0.370D+00-0.818D+00 0.159D+01 Coeff: 0.102D+00-0.239D+00 0.370D+00-0.818D+00 0.159D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=9.22D-06 MaxDP=6.77D-05 DE=-3.99D-07 OVMax= 1.12D-04 Cycle 6 Pass 1 IDiag 3: E= 0.301187652117960E-01 Delta-E= -0.000000032352 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.301187652117960E-01 IErMin= 6 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 3.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-01 0.733D-01-0.114D+00 0.268D+00-0.708D+00 0.151D+01 Coeff: -0.312D-01 0.733D-01-0.114D+00 0.268D+00-0.708D+00 0.151D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=1.73D-05 DE=-3.24D-08 OVMax= 2.52D-05 Cycle 7 Pass 1 IDiag 3: E= 0.301187632989013E-01 Delta-E= -0.000000001913 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.301187632989013E-01 IErMin= 7 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-02-0.129D-01 0.202D-01-0.511D-01 0.167D+00-0.541D+00 Coeff-Com: 0.141D+01 Coeff: 0.548D-02-0.129D-01 0.202D-01-0.511D-01 0.167D+00-0.541D+00 Coeff: 0.141D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=2.65D-06 DE=-1.91D-09 OVMax= 3.95D-06 Cycle 8 Pass 1 IDiag 3: E= 0.301187632264828E-01 Delta-E= -0.000000000072 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.301187632264828E-01 IErMin= 8 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.907D-03 0.213D-02-0.340D-02 0.982D-02-0.383D-01 0.151D+00 Coeff-Com: -0.544D+00 0.142D+01 Coeff: -0.907D-03 0.213D-02-0.340D-02 0.982D-02-0.383D-01 0.151D+00 Coeff: -0.544D+00 0.142D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=9.16D-08 MaxDP=7.86D-07 DE=-7.24D-11 OVMax= 6.69D-07 Cycle 9 Pass 1 IDiag 3: E= 0.301187632215374E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.91D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.301187632215374E-01 IErMin= 9 ErrMin= 4.91D-08 ErrMax= 4.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 7.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D-03-0.768D-03 0.126D-02-0.441D-02 0.204D-01-0.934D-01 Coeff-Com: 0.396D+00-0.145D+01 0.213D+01 Coeff: 0.326D-03-0.768D-03 0.126D-02-0.441D-02 0.204D-01-0.934D-01 Coeff: 0.396D+00-0.145D+01 0.213D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=6.55D-08 MaxDP=5.63D-07 DE=-4.95D-12 OVMax= 5.72D-07 Cycle 10 Pass 1 IDiag 3: E= 0.301187632201732E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.301187632201732E-01 IErMin=10 ErrMin= 1.24D-08 ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 1.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-04 0.117D-03-0.216D-03 0.117D-02-0.693D-02 0.355D-01 Coeff-Com: -0.162D+00 0.658D+00-0.119D+01 0.166D+01 Coeff: -0.493D-04 0.117D-03-0.216D-03 0.117D-02-0.693D-02 0.355D-01 Coeff: -0.162D+00 0.658D+00-0.119D+01 0.166D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=1.56D-07 DE=-1.36D-12 OVMax= 1.68D-07 Cycle 11 Pass 1 IDiag 3: E= 0.301187632200595E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.57D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.301187632200595E-01 IErMin=11 ErrMin= 2.57D-09 ErrMax= 2.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-16 BMatP= 1.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-05-0.481D-05 0.221D-04-0.333D-03 0.249D-02-0.138D-01 Coeff-Com: 0.657D-01-0.276D+00 0.531D+00-0.951D+00 0.164D+01 Coeff: 0.192D-05-0.481D-05 0.221D-04-0.333D-03 0.249D-02-0.138D-01 Coeff: 0.657D-01-0.276D+00 0.531D+00-0.951D+00 0.164D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=2.73D-08 DE=-1.14D-13 OVMax= 2.83D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.301187632201E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0006 KE=-5.057244218102D+01 PE=-2.042383456248D+02 EE= 1.169091041816D+02 Leave Link 502 at Thu Oct 1 10:36:41 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 10:36:41 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.45215907D-02 2.47013412D-01-3.33403178D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001657314 -0.000458657 0.000294046 2 1 0.000126256 0.000248979 -0.000008629 3 1 0.000247340 -0.000030339 -0.000114794 4 6 0.001239249 -0.000184553 -0.000356317 5 1 -0.000113179 0.000066126 0.000246981 6 6 -0.000447597 0.001265423 -0.000618951 7 1 0.000004658 -0.000218365 0.000418530 8 1 0.000416620 -0.000600846 0.000064296 9 6 0.000242042 0.000714605 0.001219865 10 1 -0.000173257 -0.000528235 -0.000315029 11 1 -0.000054631 -0.000001762 -0.000652857 12 6 -0.000505603 0.000741689 -0.000554829 13 1 -0.000088023 -0.000134009 0.000015080 14 6 0.001034632 -0.001258176 0.000422456 15 1 -0.000182437 0.000158201 0.000102835 16 1 -0.000088758 0.000219917 -0.000162684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657314 RMS 0.000557822 Leave Link 716 at Thu Oct 1 10:36:41 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 0.001295621 RMS 0.000288436 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 = .28844D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.36D-05 DEPred=-3.53D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 7.7340D-01 4.3783D-01 Trust test= 1.52D+00 RLast= 1.46D-01 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00109 0.00253 0.00647 0.01746 0.01760 Eigenvalues --- 0.03191 0.03194 0.03194 0.03206 0.04009 Eigenvalues --- 0.04067 0.05345 0.05822 0.09291 0.09785 Eigenvalues --- 0.12720 0.12832 0.15967 0.16000 0.16000 Eigenvalues --- 0.16001 0.16198 0.16999 0.21862 0.21952 Eigenvalues --- 0.22006 0.22224 0.27835 0.31456 0.33068 Eigenvalues --- 0.34506 0.35189 0.35335 0.35557 0.36436 Eigenvalues --- 0.36591 0.36657 0.36795 0.36889 0.36956 Eigenvalues --- 0.62836 0.98471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-9.20457811D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -5.36D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3112218037D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 8.65D-06 Info= 0 Equed=N FErr= 5.30D-12 BErr= 2.66D-17 Old DIIS coefficients: 3.31144 -2.58847 0.27703 DidBck=F Rises=F RFO-DIIS coefs: 2.76840 -2.00000 0.23160 Iteration 1 RMS(Cart)= 0.06918420 RMS(Int)= 0.00170233 Iteration 2 RMS(Cart)= 0.00251131 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 ITry= 1 IFail=0 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 4.60D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03969 0.00010 0.00022 -0.00006 0.00015 2.03984 R2 2.04128 -0.00008 0.00064 -0.00037 0.00027 2.04155 R3 2.51368 0.00130 -0.00153 0.00073 -0.00080 2.51288 R4 2.06594 -0.00020 -0.00036 0.00011 -0.00024 2.06570 R5 2.83562 0.00039 -0.00313 0.00403 0.00090 2.83652 R6 2.10092 -0.00046 0.00126 -0.00047 0.00080 2.10171 R7 2.09801 -0.00063 0.00013 -0.00064 -0.00051 2.09750 R8 2.90397 0.00020 -0.00319 -0.00062 -0.00380 2.90016 R9 2.10086 -0.00060 0.00071 -0.00066 0.00005 2.10091 R10 2.09939 -0.00058 0.00115 -0.00082 0.00033 2.09971 R11 2.83569 0.00034 -0.00277 0.00336 0.00059 2.83629 R12 2.06351 -0.00008 -0.00081 0.00030 -0.00051 2.06300 R13 2.51406 0.00121 -0.00128 0.00052 -0.00076 2.51331 R14 2.04096 0.00005 0.00011 -0.00013 -0.00003 2.04093 R15 2.04128 -0.00008 0.00061 -0.00034 0.00026 2.04154 A1 1.96447 0.00036 -0.00706 0.00260 -0.00446 1.96000 A2 2.16721 -0.00018 0.00357 -0.00128 0.00229 2.16950 A3 2.15151 -0.00018 0.00349 -0.00132 0.00217 2.15368 A4 2.12682 -0.00012 -0.00000 -0.00157 -0.00158 2.12524 A5 2.16091 0.00008 0.00114 -0.00013 0.00100 2.16191 A6 1.99545 0.00004 -0.00113 0.00169 0.00056 1.99601 A7 1.90285 0.00000 -0.00419 0.00136 -0.00284 1.90001 A8 1.94119 -0.00005 -0.00198 0.00152 -0.00048 1.94071 A9 1.94858 0.00007 0.00339 0.00058 0.00397 1.95254 A10 1.83505 0.00016 -0.00736 0.00208 -0.00530 1.82975 A11 1.92488 -0.00012 0.00409 -0.00246 0.00164 1.92652 A12 1.90806 -0.00005 0.00547 -0.00304 0.00243 1.91050 A13 1.91152 -0.00008 0.00484 -0.00257 0.00228 1.91380 A14 1.91069 0.00002 0.00369 -0.00216 0.00153 1.91222 A15 1.95708 -0.00008 0.00371 -0.00033 0.00338 1.96046 A16 1.83481 0.00015 -0.00799 0.00245 -0.00555 1.82926 A17 1.90265 0.00003 -0.00212 0.00066 -0.00148 1.90117 A18 1.94295 -0.00002 -0.00276 0.00205 -0.00072 1.94223 A19 1.99991 -0.00006 -0.00008 0.00084 0.00075 2.00067 A20 2.16021 0.00019 0.00048 0.00038 0.00087 2.16108 A21 2.12305 -0.00013 -0.00041 -0.00122 -0.00163 2.12142 A22 2.16462 -0.00016 0.00385 -0.00118 0.00267 2.16729 A23 2.15347 -0.00020 0.00358 -0.00147 0.00211 2.15558 A24 1.96509 0.00036 -0.00743 0.00265 -0.00478 1.96031 D1 3.13418 0.00003 -0.00205 0.00316 0.00111 3.13529 D2 -0.00942 -0.00001 -0.00377 -0.00075 -0.00452 -0.01394 D3 -0.00699 0.00000 0.00012 0.00018 0.00031 -0.00669 D4 3.13260 -0.00003 -0.00160 -0.00373 -0.00533 3.12727 D5 -1.91909 0.00006 0.08042 0.02373 0.10414 -1.81495 D6 0.09651 0.00023 0.06784 0.02793 0.09578 0.19229 D7 2.23302 0.00017 0.07590 0.02551 0.10142 2.33443 D8 1.22064 0.00003 0.07881 0.02008 0.09888 1.31952 D9 -3.04695 0.00020 0.06623 0.02428 0.09052 -2.95643 D10 -0.91044 0.00014 0.07430 0.02186 0.09616 -0.81428 D11 -2.91958 -0.00008 0.01810 -0.00729 0.01082 -2.90876 D12 -0.91638 0.00006 0.01326 -0.00697 0.00628 -0.91010 D13 1.24904 -0.00001 0.01500 -0.00614 0.00886 1.25790 D14 1.24524 -0.00005 0.01832 -0.00771 0.01061 1.25585 D15 -3.03474 0.00009 0.01348 -0.00739 0.00607 -3.02867 D16 -0.86933 0.00003 0.01522 -0.00656 0.00866 -0.86067 D17 -0.76420 -0.00014 0.02176 -0.00710 0.01467 -0.74953 D18 1.23900 -0.00000 0.01692 -0.00678 0.01014 1.24914 D19 -2.87877 -0.00007 0.01866 -0.00595 0.01272 -2.86605 D20 1.01273 -0.00012 -0.05074 -0.01800 -0.06874 0.94399 D21 -2.13261 -0.00014 -0.05181 -0.01947 -0.07129 -2.20390 D22 -1.10694 0.00002 -0.05782 -0.01500 -0.07281 -1.17975 D23 2.03090 -0.00000 -0.05889 -0.01648 -0.07536 1.95555 D24 -3.12313 -0.00017 -0.04525 -0.01954 -0.06480 3.09526 D25 0.01472 -0.00019 -0.04632 -0.02102 -0.06735 -0.05263 D26 0.01078 0.00000 0.00220 0.00055 0.00274 0.01353 D27 -3.13094 0.00001 0.00193 0.00136 0.00329 -3.12765 D28 -3.13481 -0.00001 0.00105 -0.00102 0.00003 -3.13478 D29 0.00665 -0.00000 0.00079 -0.00021 0.00058 0.00723 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.229576 0.001800 NO RMS Displacement 0.068955 0.001200 NO Predicted change in Energy=-4.824685D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:41 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 -2.658656 -0.611681 0.098605 2 1 0 -3.325533 0.175976 0.414915 3 1 0 -3.146354 -1.575282 0.070930 4 6 0 -1.381473 -0.428236 -0.222965 5 1 0 -0.741114 -1.258171 -0.532906 6 6 0 -0.698027 0.908047 -0.205312 7 1 0 -0.584551 1.267726 -1.251590 8 1 0 -1.328234 1.674556 0.291971 9 6 0 0.669356 0.841756 0.488354 10 1 0 1.033077 1.871396 0.697015 11 1 0 0.556516 0.372178 1.489029 12 6 0 1.694021 0.121716 -0.338870 13 1 0 1.816251 0.510724 -1.351551 14 6 0 2.414045 -0.905184 0.103735 15 1 0 2.323857 -1.327517 1.093650 16 1 0 3.159234 -1.411894 -0.492141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079436 0.000000 3 H 1.080344 1.793694 0.000000 4 C 1.329757 2.133385 2.125298 0.000000 5 H 2.119840 3.103927 2.500071 1.093122 0.000000 6 C 2.499200 2.797212 3.498219 1.501020 2.191272 7 H 3.107589 3.388531 4.049023 2.137625 2.630813 8 H 2.652224 2.500012 3.730398 2.165578 3.102582 9 C 3.652402 4.050653 4.536073 2.514906 2.728019 10 H 4.489171 4.685244 5.453367 3.459006 3.801927 11 H 3.638486 4.032681 4.417562 2.706915 2.903464 12 C 4.435657 5.076127 5.145578 3.126427 2.805641 13 H 4.836066 5.447055 5.567973 3.518636 3.215476 14 C 5.081187 5.848803 5.600727 3.839293 3.238045 15 H 5.131078 5.885302 5.570507 4.033813 3.470524 16 H 5.902301 6.737677 6.332786 4.653822 3.903589 6 7 8 9 10 6 C 0.000000 7 H 1.112180 0.000000 8 H 1.109949 1.761010 0.000000 9 C 1.534700 2.186582 2.173128 0.000000 10 H 2.176915 2.603498 2.403871 1.111751 0.000000 11 H 2.175276 3.100812 2.584843 1.111120 1.761264 12 C 2.521517 2.708927 3.455907 1.500899 2.138056 13 H 2.791653 2.519304 3.734094 2.193218 2.580971 14 C 3.615012 3.943352 4.549191 2.498734 3.157285 15 H 3.977038 4.549095 4.795090 2.794549 3.472243 16 H 4.510306 4.666160 5.502578 3.498543 4.088352 11 12 13 14 15 11 H 0.000000 12 C 2.167456 0.000000 13 H 3.110471 1.091692 0.000000 14 C 2.645962 1.329984 2.116604 0.000000 15 H 2.483704 2.132858 3.100936 1.080014 0.000000 16 H 3.725868 2.126570 2.497728 1.080338 1.794354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.25D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.652619 -0.629672 0.125186 2 1 0 -3.325962 0.161103 0.419234 3 1 0 -3.131440 -1.598106 0.128232 4 6 0 -1.378006 -0.444395 -0.205402 5 1 0 -0.730772 -1.277476 -0.491723 6 6 0 -0.706922 0.898023 -0.230363 7 1 0 -0.599423 1.226677 -1.287422 8 1 0 -1.342944 1.673512 0.245115 9 6 0 0.662762 0.865457 0.461162 10 1 0 1.017457 1.904273 0.637353 11 1 0 0.556801 0.425576 1.475984 12 6 0 1.691961 0.129980 -0.346624 13 1 0 1.808027 0.489053 -1.371019 14 6 0 2.422579 -0.876302 0.125023 15 1 0 2.338804 -1.269082 1.127588 16 1 0 3.170923 -1.394073 -0.457235 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7626084 1.7984985 1.5853833 Leave Link 202 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.621207826 ECS= 2.826115952 EG= 0.286794363 EHC= 0.000481750 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.734599890 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7335434274 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 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 10:36:41 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 10:36:41 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008343 -0.002178 -0.001735 Ang= 1.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.399046304754904E-01 DIIS: error= 8.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.399046304754904E-01 IErMin= 1 ErrMin= 8.00D-03 ErrMax= 8.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.00D-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=2.58D-03 MaxDP=2.05D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.327483914364564E-01 Delta-E= -0.007156239039 Rises=F Damp=F DIIS: error= 4.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.327483914364564E-01 IErMin= 2 ErrMin= 4.17D-03 ErrMax= 4.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.17D-02 Coeff-Com: -0.889D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.852D+00 0.185D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.52D-03 MaxDP=2.10D-02 DE=-7.16D-03 OVMax= 2.09D-02 Cycle 3 Pass 1 IDiag 3: E= 0.301192711664555E-01 Delta-E= -0.002629120270 Rises=F Damp=F DIIS: error= 5.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301192711664555E-01 IErMin= 3 ErrMin= 5.20D-04 ErrMax= 5.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 3.79D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 Coeff-Com: 0.512D+00-0.119D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.509D+00-0.119D+01 0.168D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=4.80D-04 MaxDP=3.48D-03 DE=-2.63D-03 OVMax= 4.67D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300410064355674E-01 Delta-E= -0.000078264731 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300410064355674E-01 IErMin= 4 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 1.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D+00 0.503D+00-0.774D+00 0.149D+01 Coeff: -0.214D+00 0.503D+00-0.774D+00 0.149D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=6.20D-05 MaxDP=3.78D-04 DE=-7.83D-05 OVMax= 7.54D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300392464367576E-01 Delta-E= -0.000001759999 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300392464367576E-01 IErMin= 5 ErrMin= 2.13D-05 ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 2.47D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-01-0.179D+00 0.282D+00-0.743D+00 0.156D+01 Coeff: 0.762D-01-0.179D+00 0.282D+00-0.743D+00 0.156D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=1.44D-04 DE=-1.76D-06 OVMax= 2.68D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300390772896719E-01 Delta-E= -0.000000169147 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300390772896719E-01 IErMin= 6 ErrMin= 4.78D-06 ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-01 0.353D-01-0.564D-01 0.176D+00-0.579D+00 0.144D+01 Coeff: -0.150D-01 0.353D-01-0.564D-01 0.176D+00-0.579D+00 0.144D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.20D-06 MaxDP=3.59D-05 DE=-1.69D-07 OVMax= 5.96D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300390676873974E-01 Delta-E= -0.000000009602 Rises=F Damp=F DIIS: error= 9.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300390676873974E-01 IErMin= 7 ErrMin= 9.27D-07 ErrMax= 9.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.299D-02 0.524D-02-0.260D-01 0.137D+00-0.567D+00 Coeff-Com: 0.145D+01 Coeff: 0.127D-02-0.299D-02 0.524D-02-0.260D-01 0.137D+00-0.567D+00 Coeff: 0.145D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=6.53D-06 DE=-9.60D-09 OVMax= 1.01D-05 Cycle 8 Pass 1 IDiag 3: E= 0.300390672743731E-01 Delta-E= -0.000000000413 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300390672743731E-01 IErMin= 8 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-12 BMatP= 6.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-04 0.912D-04-0.334D-03 0.470D-02-0.331D-01 0.162D+00 Coeff-Com: -0.524D+00 0.139D+01 Coeff: -0.383D-04 0.912D-04-0.334D-03 0.470D-02-0.331D-01 0.162D+00 Coeff: -0.524D+00 0.139D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=1.00D-06 DE=-4.13D-10 OVMax= 1.07D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300390672614128E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300390672614128E-01 IErMin= 9 ErrMin= 7.90D-08 ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 2.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D-05-0.102D-04 0.163D-03-0.320D-02 0.234D-01-0.117D+00 Coeff-Com: 0.395D+00-0.125D+01 0.195D+01 Coeff: 0.358D-05-0.102D-04 0.163D-03-0.320D-02 0.234D-01-0.117D+00 Coeff: 0.395D+00-0.125D+01 0.195D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=7.94D-08 MaxDP=7.67D-07 DE=-1.30D-11 OVMax= 6.04D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300390672586843E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300390672586843E-01 IErMin=10 ErrMin= 2.38D-08 ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-14 BMatP= 3.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.702D-05-0.155D-04-0.506D-04 0.151D-02-0.115D-01 0.580D-01 Coeff-Com: -0.198D+00 0.659D+00-0.132D+01 0.181D+01 Coeff: 0.702D-05-0.155D-04-0.506D-04 0.151D-02-0.115D-01 0.580D-01 Coeff: -0.198D+00 0.659D+00-0.132D+01 0.181D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=2.92D-07 DE=-2.73D-12 OVMax= 2.80D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300390672583148E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.49D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.300390672583148E-01 IErMin=11 ErrMin= 4.49D-09 ErrMax= 4.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-15 BMatP= 3.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-05 0.824D-05 0.249D-04-0.767D-03 0.584D-02-0.295D-01 Coeff-Com: 0.101D+00-0.339D+00 0.717D+00-0.119D+01 0.174D+01 Coeff: -0.372D-05 0.824D-05 0.249D-04-0.767D-03 0.584D-02-0.295D-01 Coeff: 0.101D+00-0.339D+00 0.717D+00-0.119D+01 0.174D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=7.60D-09 MaxDP=7.01D-08 DE=-3.69D-13 OVMax= 6.51D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300390672583E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0006 KE=-5.057654227998D+01 PE=-2.038318792815D+02 EE= 1.167049172014D+02 Leave Link 502 at Thu Oct 1 10:36:42 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 10:36:42 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 10:36:42 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.37533901D-02 2.47441272D-01-3.35663383D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002525478 -0.000347222 0.000452802 2 1 0.000334140 0.000407480 -0.000025161 3 1 0.000525829 -0.000113387 -0.000126180 4 6 0.001842983 0.000022941 -0.000449164 5 1 -0.000004270 -0.000002685 0.000136757 6 6 -0.001323904 0.001050413 -0.001175949 7 1 0.000190956 -0.000348182 0.000341454 8 1 0.000312647 -0.000601062 0.000402987 9 6 0.001081408 0.000459535 0.001816690 10 1 -0.000139961 -0.000297732 -0.000603660 11 1 -0.000176077 -0.000174461 -0.000689323 12 6 -0.000903052 0.001032456 -0.000578574 13 1 -0.000111062 0.000038633 -0.000149271 14 6 0.001474846 -0.001838860 0.000843761 15 1 -0.000376177 0.000328923 0.000173839 16 1 -0.000202826 0.000383209 -0.000371008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525478 RMS 0.000801770 Leave Link 716 at Thu Oct 1 10:36:42 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 0.001679891 RMS 0.000370640 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37064D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -7.97D-05 DEPred=-4.82D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 7.7340D-01 8.9123D-01 Trust test= 1.65D+00 RLast= 2.97D-01 DXMaxT set to 7.73D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00254 0.00648 0.01744 0.01762 Eigenvalues --- 0.03193 0.03194 0.03195 0.03210 0.03976 Eigenvalues --- 0.04041 0.05327 0.06091 0.09341 0.10063 Eigenvalues --- 0.12741 0.12859 0.15981 0.16000 0.16000 Eigenvalues --- 0.16002 0.16199 0.18214 0.21826 0.21918 Eigenvalues --- 0.21991 0.22996 0.29163 0.31453 0.32654 Eigenvalues --- 0.35007 0.35205 0.35333 0.35570 0.36477 Eigenvalues --- 0.36620 0.36658 0.36795 0.36874 0.37242 Eigenvalues --- 0.62836 0.99171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.52998667D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -7.97D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3749226127D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 2.80D-06 Info= 0 Equed=N FErr= 5.23D-11 BErr= 5.07D-17 Old DIIS coefficients: 1.79101 0.92985 -2.63930 0.91844 DidBck=F Rises=F RFO-DIIS coefs: 1.47639 0.76651 -2.00000 0.75710 Iteration 1 RMS(Cart)= 0.08128945 RMS(Int)= 0.00251897 Iteration 2 RMS(Cart)= 0.00364238 RMS(Int)= 0.00001095 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00001029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001029 ITry= 1 IFail=0 DXMaxC= 2.76D-01 DCOld= 1.00D+10 DXMaxT= 7.73D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03984 0.00008 0.00040 -0.00024 0.00015 2.03999 R2 2.04155 -0.00013 -0.00004 -0.00016 -0.00021 2.04135 R3 2.51288 0.00168 0.00075 0.00000 0.00076 2.51363 R4 2.06570 -0.00004 -0.00111 0.00077 -0.00035 2.06535 R5 2.83652 -0.00005 -0.00245 0.00289 0.00044 2.83695 R6 2.10171 -0.00041 -0.00078 0.00062 -0.00016 2.10155 R7 2.09750 -0.00041 -0.00231 0.00095 -0.00136 2.09614 R8 2.90016 0.00078 0.00024 -0.00108 -0.00084 2.89932 R9 2.10091 -0.00043 -0.00183 0.00101 -0.00083 2.10008 R10 2.09971 -0.00053 -0.00126 0.00027 -0.00098 2.09873 R11 2.83629 -0.00001 -0.00203 0.00235 0.00032 2.83660 R12 2.06300 0.00014 -0.00093 0.00077 -0.00016 2.06283 R13 2.51331 0.00157 0.00083 -0.00016 0.00067 2.51398 R14 2.04093 0.00006 0.00017 -0.00024 -0.00006 2.04087 R15 2.04154 -0.00012 -0.00006 -0.00009 -0.00014 2.04140 A1 1.96000 0.00072 -0.00140 0.00157 0.00017 1.96017 A2 2.16950 -0.00034 0.00079 -0.00075 0.00004 2.16954 A3 2.15368 -0.00037 0.00061 -0.00082 -0.00021 2.15347 A4 2.12524 0.00011 -0.00034 -0.00089 -0.00124 2.12401 A5 2.16191 -0.00026 0.00062 -0.00131 -0.00069 2.16122 A6 1.99601 0.00015 -0.00030 0.00219 0.00189 1.99789 A7 1.90001 -0.00000 -0.00383 0.00093 -0.00291 1.89710 A8 1.94071 -0.00006 -0.00314 0.00126 -0.00187 1.93884 A9 1.95254 0.00008 0.00158 0.00241 0.00401 1.95656 A10 1.82975 0.00032 -0.00136 0.00088 -0.00051 1.82925 A11 1.92652 -0.00016 0.00265 -0.00203 0.00063 1.92715 A12 1.91050 -0.00017 0.00385 -0.00357 0.00031 1.91081 A13 1.91380 -0.00014 0.00268 -0.00206 0.00064 1.91444 A14 1.91222 -0.00004 0.00366 -0.00300 0.00068 1.91290 A15 1.96046 -0.00012 0.00083 0.00141 0.00227 1.96273 A16 1.82926 0.00031 -0.00144 0.00114 -0.00033 1.82894 A17 1.90117 0.00003 -0.00273 0.00040 -0.00231 1.89886 A18 1.94223 -0.00000 -0.00319 0.00205 -0.00115 1.94108 A19 2.00067 -0.00005 -0.00024 0.00107 0.00083 2.00150 A20 2.16108 -0.00006 0.00092 -0.00071 0.00021 2.16128 A21 2.12142 0.00011 -0.00069 -0.00037 -0.00106 2.12036 A22 2.16729 -0.00033 0.00113 -0.00062 0.00050 2.16780 A23 2.15558 -0.00040 0.00048 -0.00093 -0.00045 2.15513 A24 1.96031 0.00074 -0.00161 0.00155 -0.00006 1.96026 D1 3.13529 -0.00000 -0.00091 0.00145 0.00054 3.13583 D2 -0.01394 0.00000 -0.00368 -0.00092 -0.00460 -0.01853 D3 -0.00669 0.00003 0.00120 0.00003 0.00123 -0.00546 D4 3.12727 0.00003 -0.00157 -0.00234 -0.00391 3.12336 D5 -1.81495 -0.00008 0.08073 0.04252 0.12323 -1.69171 D6 0.19229 0.00027 0.07503 0.04483 0.11989 0.31218 D7 2.33443 0.00007 0.07896 0.04286 0.12182 2.45625 D8 1.31952 -0.00007 0.07814 0.04030 0.11842 1.43794 D9 -2.95643 0.00028 0.07245 0.04261 0.11507 -2.84135 D10 -0.81428 0.00007 0.07637 0.04064 0.11700 -0.69728 D11 -2.90876 -0.00015 0.00044 -0.00910 -0.00866 -2.91743 D12 -0.91010 0.00011 0.00222 -0.01054 -0.00832 -0.91842 D13 1.25790 -0.00001 0.00141 -0.00911 -0.00769 1.25021 D14 1.25585 -0.00010 0.00238 -0.01050 -0.00813 1.24772 D15 -3.02867 0.00017 0.00415 -0.01194 -0.00779 -3.03646 D16 -0.86067 0.00005 0.00334 -0.01051 -0.00716 -0.86783 D17 -0.74953 -0.00030 0.00033 -0.00837 -0.00805 -0.75758 D18 1.24914 -0.00003 0.00211 -0.00981 -0.00771 1.24143 D19 -2.86605 -0.00015 0.00130 -0.00838 -0.00707 -2.87313 D20 0.94399 -0.00011 -0.05394 -0.03333 -0.08727 0.85672 D21 -2.20390 -0.00011 -0.05580 -0.03432 -0.09011 -2.29401 D22 -1.17975 0.00014 -0.05605 -0.03192 -0.08796 -1.26772 D23 1.95555 0.00013 -0.05791 -0.03291 -0.09081 1.86474 D24 3.09526 -0.00025 -0.05087 -0.03468 -0.08557 3.00969 D25 -0.05263 -0.00026 -0.05272 -0.03567 -0.08841 -0.14104 D26 0.01353 0.00000 0.00212 0.00088 0.00300 0.01653 D27 -3.12765 -0.00002 0.00171 0.00114 0.00285 -3.12480 D28 -3.13478 -0.00001 0.00015 -0.00017 -0.00002 -3.13480 D29 0.00723 -0.00002 -0.00026 0.00009 -0.00017 0.00706 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.275734 0.001800 NO RMS Displacement 0.081236 0.001200 NO Predicted change in Energy=-4.254161D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:42 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 -2.701746 -0.587435 0.040099 2 1 0 -3.381736 0.219146 0.269003 3 1 0 -3.198458 -1.546193 0.008979 4 6 0 -1.399354 -0.430371 -0.179962 5 1 0 -0.748248 -1.279262 -0.403477 6 6 0 -0.703017 0.899490 -0.161452 7 1 0 -0.613719 1.269693 -1.206311 8 1 0 -1.316005 1.663750 0.358686 9 6 0 0.680120 0.817772 0.497483 10 1 0 1.059223 1.842486 0.700614 11 1 0 0.588580 0.345711 1.498587 12 6 0 1.679765 0.092538 -0.355714 13 1 0 1.721258 0.427647 -1.393780 14 6 0 2.471975 -0.877157 0.093613 15 1 0 2.463738 -1.246589 1.108409 16 1 0 3.200040 -1.385116 -0.521908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079517 0.000000 3 H 1.080235 1.793773 0.000000 4 C 1.330158 2.133842 2.125449 0.000000 5 H 2.119324 3.103662 2.498980 1.092938 0.000000 6 C 2.499297 2.797087 3.498233 1.501252 2.192620 7 H 3.059790 3.307887 4.010862 2.135610 2.675783 8 H 2.662632 2.522334 3.737600 2.163893 3.092662 9 C 3.690640 4.112084 4.568406 2.518135 2.692493 10 H 4.526111 4.748014 5.485375 3.462064 3.772436 11 H 3.718090 4.158282 4.487748 2.715089 2.836457 12 C 4.451591 5.101480 5.159021 3.128145 2.789151 13 H 4.759134 5.371114 5.483373 3.456554 3.161123 14 C 5.182103 5.958069 5.710393 3.906616 3.283082 15 H 5.315825 6.084616 5.775723 4.153263 3.550172 16 H 5.981908 6.820483 6.422505 4.709871 3.951482 6 7 8 9 10 6 C 0.000000 7 H 1.112095 0.000000 8 H 1.109230 1.760029 0.000000 9 C 1.534256 2.186587 2.172432 0.000000 10 H 2.176669 2.600612 2.406360 1.111313 0.000000 11 H 2.174999 3.100925 2.581481 1.110599 1.760284 12 C 2.523204 2.714641 3.457414 1.501066 2.136169 13 H 2.760141 2.489237 3.718071 2.193865 2.612765 14 C 3.647206 3.977471 4.568946 2.499328 3.124224 15 H 4.030700 4.600038 4.828935 2.795731 3.417798 16 H 4.536872 4.696933 5.519574 3.498839 4.061412 11 12 13 14 15 11 H 0.000000 12 C 2.166382 0.000000 13 H 3.107323 1.091605 0.000000 14 C 2.648874 1.330339 2.116230 0.000000 15 H 2.490758 2.133432 3.100854 1.079981 0.000000 16 H 3.727987 2.126575 2.496612 1.080262 1.794231 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= 4.91D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691510 -0.615941 0.102347 2 1 0 -3.380868 0.194382 0.285431 3 1 0 -3.174854 -1.581368 0.137475 4 6 0 -1.393394 -0.455683 -0.139591 5 1 0 -0.732272 -1.308270 -0.314311 6 6 0 -0.715811 0.881945 -0.212987 7 1 0 -0.640672 1.185404 -1.280237 8 1 0 -1.335094 1.669666 0.262803 9 6 0 0.673912 0.861529 0.436778 10 1 0 1.040197 1.902230 0.570176 11 1 0 0.597599 0.453589 1.466919 12 6 0 1.676407 0.096590 -0.377515 13 1 0 1.704302 0.364818 -1.435285 14 6 0 2.486061 -0.831378 0.125612 15 1 0 2.491704 -1.134899 1.162049 16 1 0 3.215965 -1.367921 -0.462885 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0840981 1.7524610 1.5570350 Leave Link 202 at Thu Oct 1 10:36:42 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= 102.439064881 ECS= 2.826491112 EG= 0.286784130 EHC= 0.000481953 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.552822076 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.5517656132 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 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 10:36:42 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche3.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999908 0.013101 -0.003073 -0.001800 Ang= 1.56 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.444482181900128E-01 DIIS: error= 9.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.444482181900128E-01 IErMin= 1 ErrMin= 9.32D-03 ErrMax= 9.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-03 BMatP= 2.22D-03 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.13D-03 MaxDP=2.65D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.339793461450313E-01 Delta-E= -0.010468872045 Rises=F Damp=F DIIS: error= 4.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.339793461450313E-01 IErMin= 2 ErrMin= 4.84D-03 ErrMax= 4.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-04 BMatP= 2.22D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.84D-02 Coeff-Com: -0.901D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.858D+00 0.186D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.08D-03 MaxDP=2.70D-02 DE=-1.05D-02 OVMax= 2.50D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300784811472283E-01 Delta-E= -0.003900864998 Rises=F Damp=F DIIS: error= 5.74D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300784811472283E-01 IErMin= 3 ErrMin= 5.74D-04 ErrMax= 5.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 5.55D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.74D-03 Coeff-Com: 0.513D+00-0.119D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.510D+00-0.118D+01 0.167D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.89D-04 MaxDP=4.34D-03 DE=-3.90D-03 OVMax= 5.55D-03 Cycle 4 Pass 1 IDiag 3: E= 0.299610684879497E-01 Delta-E= -0.000117412659 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299610684879497E-01 IErMin= 4 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-07 BMatP= 1.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D+00 0.463D+00-0.723D+00 0.146D+01 Coeff: -0.198D+00 0.463D+00-0.723D+00 0.146D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=7.71D-05 MaxDP=4.40D-04 DE=-1.17D-04 OVMax= 9.59D-04 Cycle 5 Pass 1 IDiag 3: E= 0.299582922994830E-01 Delta-E= -0.000002776188 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299582922994830E-01 IErMin= 5 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-08 BMatP= 3.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.585D-01-0.137D+00 0.223D+00-0.689D+00 0.154D+01 Coeff: 0.585D-01-0.137D+00 0.223D+00-0.689D+00 0.154D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=2.78D-05 MaxDP=1.74D-04 DE=-2.78D-06 OVMax= 3.55D-04 Cycle 6 Pass 1 IDiag 3: E= 0.299580011876230E-01 Delta-E= -0.000000291112 Rises=F Damp=F DIIS: error= 6.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299580011876230E-01 IErMin= 6 ErrMin= 6.14D-06 ErrMax= 6.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 3.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.267D-01-0.453D-01 0.181D+00-0.618D+00 0.147D+01 Coeff: -0.113D-01 0.267D-01-0.453D-01 0.181D+00-0.618D+00 0.147D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=6.83D-06 MaxDP=4.53D-05 DE=-2.91D-07 OVMax= 7.85D-05 Cycle 7 Pass 1 IDiag 3: E= 0.299579849611860E-01 Delta-E= -0.000000016226 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299579849611860E-01 IErMin= 7 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02-0.388D-02 0.730D-02-0.419D-01 0.186D+00-0.625D+00 Coeff-Com: 0.148D+01 Coeff: 0.164D-02-0.388D-02 0.730D-02-0.419D-01 0.186D+00-0.625D+00 Coeff: 0.148D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=8.69D-06 DE=-1.62D-08 OVMax= 1.11D-05 Cycle 8 Pass 1 IDiag 3: E= 0.299579843202764E-01 Delta-E= -0.000000000641 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299579843202764E-01 IErMin= 8 ErrMin= 1.91D-07 ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-12 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.297D-03-0.798D-03 0.831D-02-0.434D-01 0.167D+00 Coeff-Com: -0.516D+00 0.138D+01 Coeff: -0.123D-03 0.297D-03-0.798D-03 0.831D-02-0.434D-01 0.167D+00 Coeff: -0.516D+00 0.138D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=1.42D-06 DE=-6.41D-10 OVMax= 1.23D-06 Cycle 9 Pass 1 IDiag 3: E= 0.299579842986191E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 9.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.299579842986191E-01 IErMin= 9 ErrMin= 9.86D-08 ErrMax= 9.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 3.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-04-0.161D-03 0.465D-03-0.503D-02 0.264D-01-0.103D+00 Coeff-Com: 0.332D+00-0.108D+01 0.182D+01 Coeff: 0.660D-04-0.161D-03 0.465D-03-0.503D-02 0.264D-01-0.103D+00 Coeff: 0.332D+00-0.108D+01 0.182D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=8.72D-08 MaxDP=9.94D-07 DE=-2.17D-11 OVMax= 8.06D-07 Cycle 10 Pass 1 IDiag 3: E= 0.299579842954358E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.299579842954358E-01 IErMin=10 ErrMin= 3.53D-08 ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-14 BMatP= 4.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-05 0.116D-04-0.120D-03 0.214D-02-0.121D-01 0.489D-01 Coeff-Com: -0.163D+00 0.563D+00-0.122D+01 0.179D+01 Coeff: -0.356D-05 0.116D-04-0.120D-03 0.214D-02-0.121D-01 0.489D-01 Coeff: -0.163D+00 0.563D+00-0.122D+01 0.179D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.37D-08 MaxDP=4.34D-07 DE=-3.18D-12 OVMax= 3.43D-07 Cycle 11 Pass 1 IDiag 3: E= 0.299579842952369E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.56D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.299579842952369E-01 IErMin=11 ErrMin= 7.56D-09 ErrMax= 7.56D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-15 BMatP= 4.11D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-05-0.649D-05 0.626D-04-0.110D-02 0.622D-02-0.252D-01 Coeff-Com: 0.839D-01-0.292D+00 0.664D+00-0.114D+01 0.170D+01 Coeff: 0.206D-05-0.649D-05 0.626D-04-0.110D-02 0.622D-02-0.252D-01 Coeff: 0.839D-01-0.292D+00 0.664D+00-0.114D+01 0.170D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=7.14D-09 MaxDP=8.74D-08 DE=-1.99D-13 OVMax= 6.45D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299579842952E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0006 KE=-5.058127787501D+01 PE=-2.034573073523D+02 EE= 1.165167775984D+02 Leave Link 502 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.22602112D-02 2.48485425D-01-3.50045764D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002130045 -0.000092393 0.000330621 2 1 0.000389008 0.000349596 -0.000054290 3 1 0.000525632 -0.000136680 -0.000067531 4 6 0.001496476 0.000032248 -0.000273194 5 1 0.000011998 -0.000079032 0.000039147 6 6 -0.001361325 0.000486090 -0.001137833 7 1 0.000308751 -0.000227131 0.000186260 8 1 0.000090037 -0.000325899 0.000573177 9 6 0.001215300 0.000111349 0.001418445 10 1 -0.000085683 0.000047007 -0.000561470 11 1 -0.000246528 -0.000238631 -0.000424451 12 6 -0.000744931 0.000720450 -0.000396280 13 1 -0.000101893 0.000084817 -0.000206571 14 6 0.001244239 -0.001421419 0.000819264 15 1 -0.000380333 0.000349393 0.000139847 16 1 -0.000230703 0.000340237 -0.000385140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130045 RMS 0.000674247 Leave Link 716 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210347 RMS 0.000308935 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30893D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -8.11D-05 DEPred=-4.25D-05 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 1.3007D+00 1.0936D+00 Trust test= 1.91D+00 RLast= 3.65D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00247 0.00650 0.01743 0.01761 Eigenvalues --- 0.03192 0.03194 0.03196 0.03210 0.03962 Eigenvalues --- 0.04023 0.05318 0.05481 0.09374 0.09883 Eigenvalues --- 0.12727 0.12874 0.15466 0.15999 0.16000 Eigenvalues --- 0.16005 0.16012 0.16333 0.21797 0.21933 Eigenvalues --- 0.22008 0.22733 0.27491 0.31456 0.32995 Eigenvalues --- 0.35137 0.35205 0.35352 0.35577 0.36419 Eigenvalues --- 0.36585 0.36651 0.36782 0.36796 0.37062 Eigenvalues --- 0.62835 0.87522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-8.30506748D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -8.11D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3904937081D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 3.44D-07 Info= 0 Equed=N FErr= 4.57D-10 BErr= 3.58D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.80D-06 Info= 0 Equed=N FErr= 9.31D-11 BErr= 7.65D-17 Old DIIS coefficients: 4.76930 -6.61109 2.18752 0.65427 0.00000 RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.87987 -2.00000 0.86224 0.25789 0.00000 Iteration 1 RMS(Cart)= 0.07269042 RMS(Int)= 0.00228163 Iteration 2 RMS(Cart)= 0.00322225 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00001108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001108 ITry= 1 IFail=0 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03999 0.00000 -0.00006 -0.00015 -0.00020 2.03979 R2 2.04135 -0.00012 -0.00061 -0.00017 -0.00079 2.04056 R3 2.51363 0.00121 0.00191 0.00046 0.00238 2.51601 R4 2.06535 0.00006 -0.00003 -0.00034 -0.00036 2.06499 R5 2.83695 -0.00020 -0.00020 0.00007 -0.00013 2.83683 R6 2.10155 -0.00023 -0.00133 0.00003 -0.00130 2.10025 R7 2.09614 -0.00001 -0.00077 -0.00005 -0.00081 2.09533 R8 2.89932 0.00078 0.00423 -0.00086 0.00338 2.90270 R9 2.10008 -0.00009 -0.00102 0.00015 -0.00086 2.09922 R10 2.09873 -0.00026 -0.00152 -0.00048 -0.00200 2.09673 R11 2.83660 -0.00016 -0.00000 -0.00017 -0.00018 2.83643 R12 2.06283 0.00022 0.00054 -0.00007 0.00047 2.06331 R13 2.51398 0.00110 0.00174 0.00029 0.00203 2.51600 R14 2.04087 0.00001 -0.00003 -0.00027 -0.00030 2.04057 R15 2.04140 -0.00010 -0.00054 -0.00009 -0.00064 2.04076 A1 1.96017 0.00072 0.00650 0.00107 0.00758 1.96775 A2 2.16954 -0.00035 -0.00321 -0.00057 -0.00378 2.16577 A3 2.15347 -0.00037 -0.00329 -0.00051 -0.00380 2.14967 A4 2.12401 0.00019 0.00071 -0.00120 -0.00048 2.12353 A5 2.16122 -0.00046 -0.00193 -0.00230 -0.00423 2.15699 A6 1.99789 0.00028 0.00122 0.00347 0.00469 2.00258 A7 1.89710 0.00005 0.00126 -0.00064 0.00065 1.89775 A8 1.93884 -0.00009 -0.00091 -0.00353 -0.00439 1.93446 A9 1.95656 0.00017 -0.00156 0.00553 0.00399 1.96055 A10 1.82925 0.00034 0.00692 0.00011 0.00704 1.83629 A11 1.92715 -0.00022 -0.00194 -0.00063 -0.00258 1.92457 A12 1.91081 -0.00023 -0.00332 -0.00125 -0.00456 1.90625 A13 1.91444 -0.00020 -0.00280 -0.00067 -0.00347 1.91097 A14 1.91290 -0.00011 -0.00164 -0.00017 -0.00180 1.91110 A15 1.96273 -0.00001 -0.00252 0.00351 0.00100 1.96373 A16 1.82894 0.00032 0.00748 0.00046 0.00796 1.83690 A17 1.89886 0.00002 -0.00010 -0.00203 -0.00211 1.89675 A18 1.94108 -0.00000 0.00014 -0.00136 -0.00119 1.93990 A19 2.00150 0.00003 -0.00013 0.00146 0.00133 2.00283 A20 2.16128 -0.00024 -0.00085 -0.00098 -0.00182 2.15946 A21 2.12036 0.00022 0.00098 -0.00050 0.00047 2.12084 A22 2.16780 -0.00035 -0.00327 -0.00014 -0.00341 2.16439 A23 2.15513 -0.00039 -0.00345 -0.00076 -0.00421 2.15092 A24 1.96026 0.00074 0.00672 0.00089 0.00762 1.96787 D1 3.13583 0.00001 -0.00047 0.00188 0.00141 3.13724 D2 -0.01853 0.00003 0.00163 -0.00196 -0.00033 -0.01886 D3 -0.00546 0.00003 0.00078 0.00063 0.00141 -0.00405 D4 3.12336 0.00005 0.00288 -0.00321 -0.00033 3.12303 D5 -1.69171 -0.00015 -0.02139 0.12189 0.10052 -1.59120 D6 0.31218 0.00023 -0.01273 0.11970 0.10695 0.41913 D7 2.45625 -0.00001 -0.01878 0.11948 0.10070 2.55695 D8 1.43794 -0.00013 -0.01944 0.11827 0.09886 1.53680 D9 -2.84135 0.00025 -0.01078 0.11608 0.10529 -2.73606 D10 -0.69728 0.00001 -0.01683 0.11587 0.09904 -0.59824 D11 -2.91743 -0.00010 -0.02337 -0.02023 -0.04361 -2.96103 D12 -0.91842 0.00011 -0.01687 -0.02014 -0.03700 -0.95542 D13 1.25021 0.00002 -0.01965 -0.01952 -0.03917 1.21104 D14 1.24772 -0.00012 -0.02259 -0.02276 -0.04534 1.20238 D15 -3.03646 0.00009 -0.01609 -0.02266 -0.03874 -3.07519 D16 -0.86783 -0.00000 -0.01886 -0.02205 -0.04090 -0.90873 D17 -0.75758 -0.00027 -0.02794 -0.02181 -0.04977 -0.80735 D18 1.24143 -0.00005 -0.02144 -0.02172 -0.04316 1.19827 D19 -2.87313 -0.00015 -0.02421 -0.02110 -0.04533 -2.91845 D20 0.85672 -0.00008 0.00843 -0.09272 -0.08429 0.77243 D21 -2.29401 -0.00008 0.00894 -0.09567 -0.08672 -2.38074 D22 -1.26772 0.00016 0.01369 -0.09276 -0.07908 -1.34680 D23 1.86474 0.00016 0.01420 -0.09571 -0.08152 1.78322 D24 3.00969 -0.00024 0.00456 -0.09137 -0.08680 2.92288 D25 -0.14104 -0.00024 0.00508 -0.09433 -0.08924 -0.23028 D26 0.01653 -0.00001 -0.00079 0.00249 0.00170 0.01822 D27 -3.12480 -0.00002 -0.00153 0.00306 0.00154 -3.12326 D28 -3.13480 -0.00001 -0.00024 -0.00065 -0.00090 -3.13570 D29 0.00706 -0.00002 -0.00098 -0.00008 -0.00106 0.00600 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.225990 0.001800 NO RMS Displacement 0.072994 0.001200 NO Predicted change in Energy=-3.436353D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:43 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 -2.726054 -0.571778 -0.015912 2 1 0 -3.409009 0.246928 0.152658 3 1 0 -3.224366 -1.528707 -0.060426 4 6 0 -1.409663 -0.428874 -0.155058 5 1 0 -0.753748 -1.287045 -0.320618 6 6 0 -0.709918 0.898727 -0.117792 7 1 0 -0.644820 1.297088 -1.153307 8 1 0 -1.308403 1.644376 0.443687 9 6 0 0.691140 0.802745 0.504502 10 1 0 1.089202 1.824740 0.680786 11 1 0 0.618662 0.340308 1.510475 12 6 0 1.657131 0.054425 -0.367162 13 1 0 1.618091 0.319858 -1.425543 14 6 0 2.513879 -0.855977 0.090886 15 1 0 2.583327 -1.152722 1.126807 16 1 0 3.216964 -1.377983 -0.541111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079409 0.000000 3 H 1.079819 1.797882 0.000000 4 C 1.331416 2.132787 2.124084 0.000000 5 H 2.120011 3.102818 2.496008 1.092746 0.000000 6 C 2.497513 2.789817 3.495450 1.501184 2.195600 7 H 3.019580 3.232510 3.979141 2.135516 2.717164 8 H 2.670638 2.539706 3.740789 2.160351 3.079779 9 C 3.719860 4.152583 4.591949 2.522950 2.671282 10 H 4.559043 4.796073 5.513789 3.467238 3.752663 11 H 3.787992 4.251414 4.553000 2.734912 2.807969 12 C 4.441601 5.096376 5.140954 3.111880 2.759356 13 H 4.653351 5.269514 5.360050 3.367793 3.070606 14 C 5.248721 6.025016 5.779525 3.954376 3.321526 15 H 5.461944 6.230255 5.939713 4.255715 3.639938 16 H 6.020404 6.857490 6.460999 4.738726 3.977869 6 7 8 9 10 6 C 0.000000 7 H 1.111405 0.000000 8 H 1.108799 1.763899 0.000000 9 C 1.536042 2.185748 2.170302 0.000000 10 H 2.175330 2.578593 2.416042 1.110857 0.000000 11 H 2.174444 3.099604 2.559728 1.109541 1.764463 12 C 2.525461 2.731522 3.461187 1.500973 2.134187 13 H 2.732202 2.479890 3.716549 2.194879 2.642161 14 C 3.676329 4.020085 4.581056 2.498963 3.092561 15 H 4.074670 4.649884 4.841072 2.791324 3.361046 16 H 4.558839 4.737527 5.530229 3.496952 4.034580 11 12 13 14 15 11 H 0.000000 12 C 2.164640 0.000000 13 H 3.101528 1.091856 0.000000 14 C 2.652956 1.331412 2.117683 0.000000 15 H 2.497248 2.132367 3.100753 1.079821 0.000000 16 H 3.729973 2.124884 2.494249 1.079926 1.798385 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= 5.99D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.712311 -0.610758 0.091896 2 1 0 -3.407777 0.209400 0.185661 3 1 0 -3.193131 -1.575399 0.157386 4 6 0 -1.401275 -0.460907 -0.085299 5 1 0 -0.732047 -1.320447 -0.171428 6 6 0 -0.726197 0.874950 -0.200660 7 1 0 -0.685392 1.162805 -1.273365 8 1 0 -1.329483 1.665396 0.289930 9 6 0 0.686309 0.869125 0.402846 10 1 0 1.067814 1.910661 0.463334 11 1 0 0.638858 0.514317 1.453056 12 6 0 1.652019 0.049544 -0.402518 13 1 0 1.590857 0.201042 -1.482082 14 6 0 2.533094 -0.792659 0.133260 15 1 0 2.624883 -0.977142 1.193239 16 1 0 3.235587 -1.366404 -0.452880 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2985160 1.7263091 1.5403776 Leave Link 202 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.343455642 ECS= 2.825502517 EG= 0.286678936 EHC= 0.000481620 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.456118716 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4550622532 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:44 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 10:36:44 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_gauche3.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999847 0.017144 -0.003311 -0.001443 Ang= 2.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:45 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= 0.419523278732470E-01 DIIS: error= 7.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.419523278732470E-01 IErMin= 1 ErrMin= 7.13D-03 ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-03 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-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=2.86D-03 MaxDP=2.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.332300539841413E-01 Delta-E= -0.008722273889 Rises=F Damp=F DIIS: error= 3.67D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.332300539841413E-01 IErMin= 2 ErrMin= 3.67D-03 ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-04 BMatP= 1.85D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02 Coeff-Com: -0.899D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.866D+00 0.187D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=2.82D-03 MaxDP=2.16D-02 DE=-8.72D-03 OVMax= 1.99D-02 Cycle 3 Pass 1 IDiag 3: E= 0.299851056348075E-01 Delta-E= -0.003244948349 Rises=F Damp=F DIIS: error= 4.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.299851056348075E-01 IErMin= 3 ErrMin= 4.86D-04 ErrMax= 4.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 4.61D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.86D-03 Coeff-Com: 0.514D+00-0.119D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.512D+00-0.118D+01 0.167D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=5.32D-04 MaxDP=3.55D-03 DE=-3.24D-03 OVMax= 4.39D-03 Cycle 4 Pass 1 IDiag 3: E= 0.298887455323040E-01 Delta-E= -0.000096360103 Rises=F Damp=F DIIS: error= 5.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298887455323040E-01 IErMin= 4 ErrMin= 5.52D-05 ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 1.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D+00 0.539D+00-0.837D+00 0.153D+01 Coeff: -0.232D+00 0.539D+00-0.837D+00 0.153D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.83D-05 MaxDP=4.60D-04 DE=-9.64D-05 OVMax= 9.86D-04 Cycle 5 Pass 1 IDiag 3: E= 0.298861037758797E-01 Delta-E= -0.000002641756 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298861037758797E-01 IErMin= 5 ErrMin= 2.10D-05 ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 3.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-01-0.165D+00 0.265D+00-0.695D+00 0.152D+01 Coeff: 0.707D-01-0.165D+00 0.265D+00-0.695D+00 0.152D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=1.47D-04 DE=-2.64D-06 OVMax= 3.11D-04 Cycle 6 Pass 1 IDiag 3: E= 0.298858890833458E-01 Delta-E= -0.000000214693 Rises=F Damp=F DIIS: error= 6.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298858890833458E-01 IErMin= 6 ErrMin= 6.74D-06 ErrMax= 6.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.313D-01-0.517D-01 0.169D+00-0.563D+00 0.143D+01 Coeff: -0.134D-01 0.313D-01-0.517D-01 0.169D+00-0.563D+00 0.143D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=4.21D-05 DE=-2.15D-07 OVMax= 6.12D-05 Cycle 7 Pass 1 IDiag 3: E= 0.298858783162927E-01 Delta-E= -0.000000010767 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298858783162927E-01 IErMin= 7 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-11 BMatP= 1.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.166D-02-0.389D-02 0.709D-02-0.346D-01 0.162D+00-0.629D+00 Coeff-Com: 0.150D+01 Coeff: 0.166D-02-0.389D-02 0.709D-02-0.346D-01 0.162D+00-0.629D+00 Coeff: 0.150D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.00D-05 DE=-1.08D-08 OVMax= 9.97D-06 Cycle 8 Pass 1 IDiag 3: E= 0.298858777740065E-01 Delta-E= -0.000000000542 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298858777740065E-01 IErMin= 8 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 8.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.390D-03-0.871D-03 0.646D-02-0.351D-01 0.155D+00 Coeff-Com: -0.473D+00 0.135D+01 Coeff: -0.164D-03 0.390D-03-0.871D-03 0.646D-02-0.351D-01 0.155D+00 Coeff: -0.473D+00 0.135D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=9.83D-07 DE=-5.42D-10 OVMax= 9.58D-07 Cycle 9 Pass 1 IDiag 3: E= 0.298858777638031E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.44D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.298858777638031E-01 IErMin= 9 ErrMin= 4.44D-08 ErrMax= 4.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-14 BMatP= 1.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-04-0.626D-04 0.204D-03-0.222D-02 0.131D-01-0.606D-01 Coeff-Com: 0.196D+00-0.663D+00 0.152D+01 Coeff: 0.252D-04-0.626D-04 0.204D-03-0.222D-02 0.131D-01-0.606D-01 Coeff: 0.196D+00-0.663D+00 0.152D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=2.58D-07 DE=-1.02D-11 OVMax= 2.23D-07 Cycle 10 Pass 1 IDiag 3: E= 0.298858777630926E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.298858777630926E-01 IErMin=10 ErrMin= 1.28D-08 ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-15 BMatP= 8.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-05 0.586D-05-0.597D-04 0.966D-03-0.605D-02 0.287D-01 Coeff-Com: -0.944D-01 0.335D+00-0.951D+00 0.169D+01 Coeff: -0.177D-05 0.586D-05-0.597D-04 0.966D-03-0.605D-02 0.287D-01 Coeff: -0.944D-01 0.335D+00-0.951D+00 0.169D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=9.98D-08 DE=-7.11D-13 OVMax= 8.29D-08 Cycle 11 Pass 1 IDiag 3: E= 0.298858777630358E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.63D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.298858777630358E-01 IErMin=11 ErrMin= 4.63D-09 ErrMax= 4.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-16 BMatP= 8.11D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.701D-07-0.894D-06 0.320D-04-0.571D-03 0.361D-02-0.172D-01 Coeff-Com: 0.567D-01-0.204D+00 0.610D+00-0.133D+01 0.188D+01 Coeff: -0.701D-07-0.894D-06 0.320D-04-0.571D-03 0.361D-02-0.172D-01 Coeff: 0.567D-01-0.204D+00 0.610D+00-0.133D+01 0.188D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=4.20D-08 DE=-5.68D-14 OVMax= 3.85D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298858777630E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0006 KE=-5.058485330288D+01 PE=-2.032564529374D+02 EE= 1.164161298649D+02 Leave Link 502 at Thu Oct 1 10:36:45 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 10:36:45 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 10:36:45 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 10:36:46 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.89218973D-02 2.50808731D-01-3.88160361D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234157 0.000079741 0.000025646 2 1 0.000080113 0.000025714 -0.000018023 3 1 0.000077484 -0.000036003 0.000018873 4 6 0.000190111 0.000013056 -0.000057958 5 1 -0.000016121 0.000000261 0.000009376 6 6 -0.000160960 -0.000197331 -0.000249827 7 1 0.000101181 0.000005115 0.000036180 8 1 -0.000140865 0.000126074 0.000248262 9 6 0.000166144 -0.000146910 -0.000004803 10 1 0.000048630 0.000166969 -0.000069747 11 1 -0.000092709 -0.000088224 0.000054542 12 6 -0.000003322 0.000057618 -0.000050078 13 1 -0.000046915 -0.000019789 -0.000028603 14 6 0.000135951 -0.000083913 0.000152324 15 1 -0.000066309 0.000061635 -0.000000452 16 1 -0.000038257 0.000035986 -0.000065711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249827 RMS 0.000105084 Leave Link 716 at Thu Oct 1 10:36:46 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 0.000286532 RMS 0.000068531 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .68531D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -7.21D-05 DEPred=-3.44D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.8392D+00 1.0490D+00 Trust test= 2.10D+00 RLast= 3.50D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00210 0.00640 0.01742 0.01754 Eigenvalues --- 0.03174 0.03194 0.03194 0.03210 0.03940 Eigenvalues --- 0.03977 0.04863 0.05332 0.09279 0.09388 Eigenvalues --- 0.12600 0.12874 0.14129 0.15992 0.16000 Eigenvalues --- 0.16000 0.16007 0.16244 0.21576 0.21904 Eigenvalues --- 0.21990 0.22123 0.27207 0.31457 0.32926 Eigenvalues --- 0.34785 0.35226 0.35356 0.35560 0.36362 Eigenvalues --- 0.36585 0.36652 0.36788 0.36795 0.36933 Eigenvalues --- 0.62831 0.85898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.49436211D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -7.21D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2108018549D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.31D-07 Info= 0 Equed=N FErr= 8.81D-10 BErr= 9.04D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.22D-07 Info= 0 Equed=N FErr= 4.23D-10 BErr= 8.29D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 5.99D-07 Info= 0 Equed=N FErr= 3.67D-10 BErr= 3.61D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.77D-04 Info= 0 Equed=N FErr= 9.57D-14 BErr= 6.56D-17 RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.42067 -0.32809 -0.09258 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.03835700 RMS(Int)= 0.00063335 Iteration 2 RMS(Cart)= 0.00089099 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000082 ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03979 -0.00003 -0.00007 -0.00008 -0.00015 2.03964 R2 2.04056 -0.00000 -0.00035 0.00020 -0.00015 2.04041 R3 2.51601 0.00007 0.00107 -0.00052 0.00055 2.51657 R4 2.06499 -0.00001 -0.00018 0.00006 -0.00012 2.06487 R5 2.83683 -0.00012 -0.00001 -0.00033 -0.00034 2.83649 R6 2.10025 -0.00003 -0.00056 0.00041 -0.00016 2.10009 R7 2.09533 0.00029 -0.00047 0.00133 0.00086 2.09619 R8 2.90270 0.00009 0.00134 -0.00094 0.00040 2.90310 R9 2.09922 0.00016 -0.00044 0.00095 0.00051 2.09973 R10 2.09673 0.00009 -0.00093 0.00092 -0.00001 2.09671 R11 2.83643 -0.00004 -0.00004 -0.00006 -0.00011 2.83632 R12 2.06331 0.00002 0.00018 -0.00003 0.00015 2.06346 R13 2.51600 0.00004 0.00092 -0.00051 0.00041 2.51641 R14 2.04057 -0.00002 -0.00013 -0.00004 -0.00017 2.04040 R15 2.04076 -0.00000 -0.00028 0.00017 -0.00011 2.04065 A1 1.96775 0.00011 0.00320 -0.00138 0.00183 1.96958 A2 2.16577 -0.00005 -0.00159 0.00073 -0.00086 2.16491 A3 2.14967 -0.00006 -0.00162 0.00065 -0.00097 2.14870 A4 2.12353 0.00005 -0.00032 0.00016 -0.00016 2.12337 A5 2.15699 -0.00014 -0.00184 0.00004 -0.00181 2.15518 A6 2.00258 0.00008 0.00215 -0.00019 0.00196 2.00454 A7 1.89775 0.00004 0.00000 0.00025 0.00026 1.89800 A8 1.93446 -0.00004 -0.00202 0.00029 -0.00172 1.93273 A9 1.96055 0.00008 0.00205 0.00037 0.00243 1.96298 A10 1.83629 0.00007 0.00292 -0.00129 0.00163 1.83791 A11 1.92457 -0.00010 -0.00103 -0.00014 -0.00117 1.92340 A12 1.90625 -0.00005 -0.00189 0.00040 -0.00149 1.90476 A13 1.91097 -0.00008 -0.00140 0.00009 -0.00131 1.90966 A14 1.91110 -0.00007 -0.00070 -0.00005 -0.00075 1.91035 A15 1.96373 0.00012 0.00063 0.00106 0.00169 1.96542 A16 1.83690 0.00008 0.00332 -0.00144 0.00188 1.83877 A17 1.89675 -0.00003 -0.00110 -0.00012 -0.00122 1.89553 A18 1.93990 -0.00002 -0.00061 0.00029 -0.00032 1.93958 A19 2.00283 0.00004 0.00064 0.00014 0.00077 2.00360 A20 2.15946 -0.00011 -0.00075 -0.00031 -0.00106 2.15840 A21 2.12084 0.00007 0.00010 0.00018 0.00028 2.12112 A22 2.16439 -0.00006 -0.00139 0.00062 -0.00077 2.16362 A23 2.15092 -0.00005 -0.00181 0.00076 -0.00106 2.14987 A24 1.96787 0.00012 0.00320 -0.00138 0.00182 1.96969 D1 3.13724 0.00000 0.00064 -0.00037 0.00027 3.13751 D2 -0.01886 0.00002 -0.00056 0.00046 -0.00010 -0.01896 D3 -0.00405 0.00002 0.00071 0.00015 0.00086 -0.00319 D4 3.12303 0.00004 -0.00050 0.00099 0.00049 3.12352 D5 -1.59120 -0.00005 0.05369 -0.00191 0.05178 -1.53941 D6 0.41913 0.00003 0.05609 -0.00316 0.05294 0.47206 D7 2.55695 -0.00000 0.05364 -0.00216 0.05148 2.60843 D8 1.53680 -0.00003 0.05255 -0.00113 0.05142 1.58822 D9 -2.73606 0.00005 0.05495 -0.00237 0.05258 -2.68349 D10 -0.59824 0.00001 0.05250 -0.00138 0.05112 -0.54712 D11 -2.96103 -0.00000 -0.01915 0.00064 -0.01851 -2.97954 D12 -0.95542 0.00000 -0.01633 -0.00107 -0.01740 -0.97282 D13 1.21104 0.00001 -0.01719 0.00002 -0.01717 1.19387 D14 1.20238 -0.00004 -0.01983 0.00016 -0.01967 1.18271 D15 -3.07519 -0.00003 -0.01702 -0.00155 -0.01856 -3.09376 D16 -0.90873 -0.00002 -0.01787 -0.00046 -0.01833 -0.92706 D17 -0.80735 -0.00003 -0.02168 0.00155 -0.02013 -0.82747 D18 1.19827 -0.00003 -0.01887 -0.00015 -0.01902 1.17925 D19 -2.91845 -0.00002 -0.01972 0.00094 -0.01879 -2.93724 D20 0.77243 -0.00004 -0.04354 -0.00291 -0.04645 0.72599 D21 -2.38074 -0.00004 -0.04483 -0.00256 -0.04739 -2.42812 D22 -1.34680 0.00000 -0.04141 -0.00364 -0.04505 -1.39185 D23 1.78322 0.00001 -0.04270 -0.00329 -0.04599 1.73723 D24 2.92288 -0.00006 -0.04444 -0.00199 -0.04642 2.87646 D25 -0.23028 -0.00006 -0.04573 -0.00164 -0.04736 -0.27765 D26 0.01822 -0.00000 0.00099 0.00001 0.00100 0.01923 D27 -3.12326 -0.00001 0.00091 -0.00025 0.00066 -3.12260 D28 -3.13570 0.00000 -0.00038 0.00038 0.00000 -3.13570 D29 0.00600 -0.00001 -0.00046 0.00012 -0.00034 0.00566 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.122007 0.001800 NO RMS Displacement 0.038424 0.001200 NO Predicted change in Energy=-7.696924D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:46 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 -2.738503 -0.562003 -0.044985 2 1 0 -3.420849 0.263088 0.091325 3 1 0 -3.239982 -1.516916 -0.094933 4 6 0 -1.417043 -0.428357 -0.141576 5 1 0 -0.761496 -1.292216 -0.275587 6 6 0 -0.713182 0.896595 -0.095744 7 1 0 -0.659343 1.308291 -1.126591 8 1 0 -1.303718 1.635211 0.484047 9 6 0 0.695533 0.792530 0.508221 10 1 0 1.102923 1.813007 0.673346 11 1 0 0.632263 0.334691 1.516906 12 6 0 1.645990 0.034031 -0.371587 13 1 0 1.565088 0.261606 -1.436479 14 6 0 2.537536 -0.842096 0.087521 15 1 0 2.647891 -1.100360 1.130085 16 1 0 3.229308 -1.370992 -0.551098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079329 0.000000 3 H 1.079737 1.798838 0.000000 4 C 1.331709 2.132505 2.123733 0.000000 5 H 2.120129 3.102539 2.495199 1.092681 0.000000 6 C 2.496400 2.787074 3.494245 1.501006 2.196718 7 H 2.998463 3.194007 3.963055 2.135488 2.738116 8 H 2.676983 2.553272 3.744361 2.159296 3.072601 9 C 3.732747 4.171176 4.602782 2.525030 2.661476 10 H 4.573098 4.817209 5.526251 3.469587 3.744187 11 H 3.821731 4.297106 4.584839 2.744532 2.793281 12 C 4.436858 5.093094 5.133682 3.106264 2.750298 13 H 4.597335 5.214763 5.296374 3.323541 3.029031 14 C 5.285130 6.060016 5.819655 3.982757 3.349339 15 H 5.539301 6.306156 6.028369 4.311890 3.692782 16 H 6.043624 6.878046 6.486994 4.758660 4.001079 6 7 8 9 10 6 C 0.000000 7 H 1.111322 0.000000 8 H 1.109254 1.765290 0.000000 9 C 1.536255 2.185018 2.169723 0.000000 10 H 2.174752 2.569064 2.420612 1.111128 0.000000 11 H 2.174074 3.099067 2.550720 1.109533 1.765936 12 C 2.527014 2.740133 3.463620 1.500917 2.133438 13 H 2.718694 2.477836 3.715543 2.195418 2.659285 14 C 3.691043 4.039587 4.587975 2.498393 3.074227 15 H 4.097231 4.672470 4.849322 2.789525 3.329150 16 H 4.570835 4.757243 5.536886 3.496141 4.019780 11 12 13 14 15 11 H 0.000000 12 C 2.164358 0.000000 13 H 3.098061 1.091938 0.000000 14 C 2.656696 1.331628 2.118109 0.000000 15 H 2.504348 2.132058 3.100752 1.079731 0.000000 16 H 3.732377 2.124432 2.493774 1.079868 1.799351 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= 3.35D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723469 -0.606176 0.086692 2 1 0 -3.420118 0.217015 0.131264 3 1 0 -3.205706 -1.568557 0.170979 4 6 0 -1.407288 -0.462002 -0.055890 5 1 0 -0.736568 -1.323825 -0.092606 6 6 0 -0.730596 0.870437 -0.196293 7 1 0 -0.705943 1.146890 -1.272398 8 1 0 -1.324828 1.666664 0.297018 9 6 0 0.691740 0.870712 0.384259 10 1 0 1.080847 1.911214 0.407864 11 1 0 0.658187 0.545482 1.444525 12 6 0 1.640186 0.022706 -0.412038 13 1 0 1.533337 0.109761 -1.495243 14 6 0 2.558876 -0.770608 0.135587 15 1 0 2.695364 -0.890430 1.199933 16 1 0 3.248733 -1.364625 -0.445238 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4328884 1.7115962 1.5311664 Leave Link 202 at Thu Oct 1 10:36:47 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= 102.289266363 ECS= 2.824929779 EG= 0.286673405 EHC= 0.000481280 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.401350827 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4002943639 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 10:36:47 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 10:36:47 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 10:36:47 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_gauche3.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999952 0.009688 -0.001646 -0.000570 Ang= 1.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:47 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= 0.332373052362982E-01 DIIS: error= 3.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.332373052362982E-01 IErMin= 1 ErrMin= 3.76D-03 ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-04 BMatP= 5.14D-04 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.51D-03 MaxDP=1.18D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.308100307739210E-01 Delta-E= -0.002427274462 Rises=F Damp=F DIIS: error= 1.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.308100307739210E-01 IErMin= 2 ErrMin= 1.93D-03 ErrMax= 1.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 5.14D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.93D-02 Coeff-Com: -0.902D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.885D+00 0.188D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.51D-03 MaxDP=1.18D-02 DE=-2.43D-03 OVMax= 1.08D-02 Cycle 3 Pass 1 IDiag 3: E= 0.299022277308723E-01 Delta-E= -0.000907803043 Rises=F Damp=F DIIS: error= 2.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.299022277308723E-01 IErMin= 3 ErrMin= 2.44D-04 ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03 Coeff-Com: 0.520D+00-0.118D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.518D+00-0.118D+01 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=1.87D-03 DE=-9.08D-04 OVMax= 2.19D-03 Cycle 4 Pass 1 IDiag 3: E= 0.298774400785931E-01 Delta-E= -0.000024787652 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298774400785931E-01 IErMin= 4 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-08 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D+00 0.547D+00-0.838D+00 0.153D+01 Coeff: -0.238D+00 0.547D+00-0.838D+00 0.153D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.92D-05 MaxDP=2.21D-04 DE=-2.48D-05 OVMax= 4.97D-04 Cycle 5 Pass 1 IDiag 3: E= 0.298767641712061E-01 Delta-E= -0.000000675907 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298767641712061E-01 IErMin= 5 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-09 BMatP= 9.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-01-0.209D+00 0.326D+00-0.798D+00 0.159D+01 Coeff: 0.913D-01-0.209D+00 0.326D+00-0.798D+00 0.159D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=7.66D-05 DE=-6.76D-07 OVMax= 1.66D-04 Cycle 6 Pass 1 IDiag 3: E= 0.298767058847034E-01 Delta-E= -0.000000058287 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298767058847034E-01 IErMin= 6 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-10 BMatP= 7.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-01 0.587D-01-0.922D-01 0.249D+00-0.651D+00 0.146D+01 Coeff: -0.256D-01 0.587D-01-0.922D-01 0.249D+00-0.651D+00 0.146D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=1.91D-05 DE=-5.83D-08 OVMax= 2.77D-05 Cycle 7 Pass 1 IDiag 3: E= 0.298767034248613E-01 Delta-E= -0.000000002460 Rises=F Damp=F DIIS: error= 7.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298767034248613E-01 IErMin= 7 ErrMin= 7.15D-07 ErrMax= 7.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 3.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.484D-02-0.111D-01 0.177D-01-0.531D-01 0.164D+00-0.563D+00 Coeff-Com: 0.144D+01 Coeff: 0.484D-02-0.111D-01 0.177D-01-0.531D-01 0.164D+00-0.563D+00 Coeff: 0.144D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=5.49D-07 MaxDP=4.20D-06 DE=-2.46D-09 OVMax= 4.50D-06 Cycle 8 Pass 1 IDiag 3: E= 0.298767032982710E-01 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298767032982710E-01 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-03 0.168D-02-0.277D-02 0.981D-02-0.347D-01 0.147D+00 Coeff-Com: -0.543D+00 0.142D+01 Coeff: -0.731D-03 0.168D-02-0.277D-02 0.981D-02-0.347D-01 0.147D+00 Coeff: -0.543D+00 0.142D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=8.55D-07 DE=-1.27D-10 OVMax= 8.82D-07 Cycle 9 Pass 1 IDiag 3: E= 0.298767032901992E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 6.41D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.298767032901992E-01 IErMin= 9 ErrMin= 6.41D-08 ErrMax= 6.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-03-0.622D-03 0.110D-02-0.502D-02 0.206D-01-0.102D+00 Coeff-Com: 0.431D+00-0.147D+01 0.213D+01 Coeff: 0.269D-03-0.622D-03 0.110D-02-0.502D-02 0.206D-01-0.102D+00 Coeff: 0.431D+00-0.147D+01 0.213D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.81D-08 MaxDP=6.87D-07 DE=-8.07D-12 OVMax= 6.55D-07 Cycle 10 Pass 1 IDiag 3: E= 0.298767032880107E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.97D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.298767032880107E-01 IErMin=10 ErrMin= 1.97D-08 ErrMax= 1.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-14 BMatP= 2.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-04 0.104D-03-0.222D-03 0.154D-02-0.738D-02 0.403D-01 Coeff-Com: -0.182D+00 0.681D+00-0.125D+01 0.172D+01 Coeff: -0.445D-04 0.104D-03-0.222D-03 0.154D-02-0.738D-02 0.403D-01 Coeff: -0.182D+00 0.681D+00-0.125D+01 0.172D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.49D-08 MaxDP=2.30D-07 DE=-2.19D-12 OVMax= 2.00D-07 Cycle 11 Pass 1 IDiag 3: E= 0.298767032878118E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.94D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.298767032878118E-01 IErMin=11 ErrMin= 2.94D-09 ErrMax= 2.94D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-16 BMatP= 1.84D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-05-0.774D-05 0.333D-04-0.435D-03 0.236D-02-0.137D-01 Coeff-Com: 0.634D-01-0.243D+00 0.476D+00-0.804D+00 0.152D+01 Coeff: 0.306D-05-0.774D-05 0.333D-04-0.435D-03 0.236D-02-0.137D-01 Coeff: 0.634D-01-0.243D+00 0.476D+00-0.804D+00 0.152D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.54D-09 MaxDP=2.76D-08 DE=-1.99D-13 OVMax= 2.62D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298767032878E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0006 KE=-5.058654552461D+01 PE=-2.031438936942D+02 EE= 1.163600215582D+02 Leave Link 502 at Thu Oct 1 10:36:47 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 10:36:47 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 10:36:47 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 10:36:47 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.66581548D-02 2.51724634D-01-3.97261925D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170751 0.000036726 0.000037204 2 1 -0.000010087 -0.000030615 -0.000024251 3 1 -0.000033915 0.000000893 0.000013128 4 6 -0.000110305 -0.000009933 0.000000419 5 1 -0.000039084 0.000018773 -0.000006392 6 6 0.000104821 -0.000139674 -0.000052004 7 1 0.000028947 0.000065791 0.000026266 8 1 -0.000098855 0.000068339 0.000040554 9 6 -0.000060277 -0.000071035 -0.000176852 10 1 0.000037705 0.000069558 0.000057933 11 1 0.000011187 -0.000028620 0.000046965 12 6 0.000080392 -0.000042661 0.000029749 13 1 -0.000010833 -0.000039743 0.000030551 14 6 -0.000106612 0.000128951 -0.000028638 15 1 0.000019581 -0.000008101 -0.000016921 16 1 0.000016584 -0.000018649 0.000022289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176852 RMS 0.000064446 Leave Link 716 at Thu Oct 1 10:36:48 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 0.000124585 RMS 0.000038867 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38867D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -9.17D-06 DEPred=-7.70D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.8392D+00 5.3898D-01 Trust test= 1.19D+00 RLast= 1.80D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00216 0.00622 0.01742 0.01748 Eigenvalues --- 0.03165 0.03193 0.03194 0.03213 0.03914 Eigenvalues --- 0.03976 0.05146 0.05336 0.09336 0.09474 Eigenvalues --- 0.12545 0.12881 0.14629 0.15992 0.16000 Eigenvalues --- 0.16000 0.16009 0.16292 0.21442 0.21874 Eigenvalues --- 0.21979 0.22180 0.27278 0.31472 0.32813 Eigenvalues --- 0.34742 0.35229 0.35336 0.35544 0.36386 Eigenvalues --- 0.36578 0.36651 0.36787 0.36796 0.36937 Eigenvalues --- 0.62831 0.86759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-2.25457021D-06. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -9.17D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8496447216D-02 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 7.29D-08 Info= 0 Equed=N FErr= 2.77D-09 BErr= 5.09D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.69D-07 Info= 0 Equed=N FErr= 1.16D-09 BErr= 4.09D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.73D-07 Info= 0 Equed=N FErr= 8.37D-10 BErr= 5.77D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.04D-06 Info= 0 Equed=N FErr= 5.99D-12 BErr= 7.91D-17 RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.05519 0.01177 -0.00153 -0.06543 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01255592 RMS(Int)= 0.00006718 Iteration 2 RMS(Cart)= 0.00009449 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ITry= 1 IFail=0 DXMaxC= 4.22D-02 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03964 -0.00002 -0.00001 -0.00004 -0.00005 2.03959 R2 2.04041 0.00001 -0.00007 0.00009 0.00001 2.04042 R3 2.51657 -0.00012 0.00024 -0.00023 0.00001 2.51658 R4 2.06487 -0.00004 -0.00005 -0.00003 -0.00008 2.06478 R5 2.83649 -0.00000 0.00000 -0.00004 -0.00003 2.83646 R6 2.10009 0.00000 -0.00011 0.00014 0.00003 2.10013 R7 2.09619 0.00012 -0.00010 0.00048 0.00038 2.09657 R8 2.90310 -0.00002 0.00019 -0.00030 -0.00011 2.90299 R9 2.09973 0.00009 -0.00008 0.00038 0.00030 2.10003 R10 2.09671 0.00005 -0.00020 0.00032 0.00012 2.09683 R11 2.83632 -0.00003 0.00000 -0.00012 -0.00012 2.83620 R12 2.06346 -0.00004 0.00003 -0.00007 -0.00004 2.06343 R13 2.51641 -0.00012 0.00020 -0.00022 -0.00001 2.51640 R14 2.04040 -0.00001 -0.00003 -0.00001 -0.00005 2.04035 R15 2.04065 0.00001 -0.00006 0.00006 0.00001 2.04066 A1 1.96958 -0.00004 0.00062 -0.00062 0.00000 1.96958 A2 2.16491 0.00002 -0.00030 0.00029 -0.00001 2.16490 A3 2.14870 0.00002 -0.00032 0.00033 0.00001 2.14871 A4 2.12337 -0.00001 -0.00012 -0.00003 -0.00015 2.12322 A5 2.15518 -0.00002 -0.00043 0.00000 -0.00043 2.15476 A6 2.00454 0.00003 0.00055 0.00004 0.00059 2.00513 A7 1.89800 0.00005 -0.00013 0.00066 0.00053 1.89853 A8 1.93273 -0.00005 -0.00051 -0.00039 -0.00090 1.93183 A9 1.96298 0.00003 0.00066 0.00024 0.00090 1.96388 A10 1.83791 -0.00001 0.00053 -0.00066 -0.00014 1.83778 A11 1.92340 -0.00004 -0.00020 -0.00002 -0.00022 1.92318 A12 1.90476 0.00002 -0.00037 0.00012 -0.00025 1.90451 A13 1.90966 -0.00003 -0.00026 0.00011 -0.00016 1.90951 A14 1.91035 -0.00000 -0.00012 0.00010 -0.00002 1.91034 A15 1.96542 0.00009 0.00031 0.00056 0.00087 1.96628 A16 1.83877 -0.00000 0.00062 -0.00068 -0.00006 1.83871 A17 1.89553 -0.00001 -0.00036 0.00010 -0.00026 1.89528 A18 1.93958 -0.00005 -0.00017 -0.00026 -0.00043 1.93914 A19 2.00360 0.00004 0.00019 0.00016 0.00034 2.00395 A20 2.15840 -0.00005 -0.00017 -0.00023 -0.00040 2.15800 A21 2.12112 0.00001 -0.00002 0.00008 0.00005 2.12117 A22 2.16362 0.00001 -0.00024 0.00025 0.00001 2.16363 A23 2.14987 0.00003 -0.00037 0.00036 -0.00001 2.14986 A24 1.96969 -0.00004 0.00061 -0.00061 -0.00001 1.96969 D1 3.13751 0.00001 0.00014 0.00015 0.00029 3.13781 D2 -0.01896 0.00003 -0.00033 0.00091 0.00058 -0.01838 D3 -0.00319 0.00000 0.00022 -0.00016 0.00006 -0.00314 D4 3.12352 0.00002 -0.00025 0.00060 0.00035 3.12387 D5 -1.53941 -0.00001 0.01765 -0.00197 0.01569 -1.52373 D6 0.47206 -0.00003 0.01793 -0.00260 0.01533 0.48739 D7 2.60843 -0.00001 0.01755 -0.00256 0.01499 2.62342 D8 1.58822 0.00000 0.01721 -0.00125 0.01595 1.60418 D9 -2.68349 -0.00001 0.01748 -0.00189 0.01560 -2.66789 D10 -0.54712 0.00000 0.01711 -0.00185 0.01526 -0.53186 D11 -2.97954 0.00004 -0.00451 0.00135 -0.00316 -2.98270 D12 -0.97282 0.00002 -0.00398 0.00065 -0.00333 -0.97615 D13 1.19387 0.00002 -0.00407 0.00078 -0.00329 1.19058 D14 1.18271 -0.00001 -0.00465 0.00036 -0.00430 1.17841 D15 -3.09376 -0.00003 -0.00413 -0.00034 -0.00447 -3.09823 D16 -0.92706 -0.00004 -0.00422 -0.00021 -0.00443 -0.93149 D17 -0.82747 0.00001 -0.00497 0.00110 -0.00387 -0.83134 D18 1.17925 -0.00001 -0.00444 0.00040 -0.00404 1.17521 D19 -2.93724 -0.00001 -0.00454 0.00053 -0.00400 -2.94125 D20 0.72599 -0.00002 -0.01392 -0.00257 -0.01648 0.70950 D21 -2.42812 -0.00002 -0.01432 -0.00246 -0.01678 -2.44490 D22 -1.39185 -0.00004 -0.01354 -0.00313 -0.01667 -1.40852 D23 1.73723 -0.00004 -0.01394 -0.00302 -0.01696 1.72027 D24 2.87646 -0.00000 -0.01397 -0.00222 -0.01620 2.86027 D25 -0.27765 0.00000 -0.01437 -0.00211 -0.01649 -0.29414 D26 0.01923 -0.00001 0.00037 -0.00016 0.00020 0.01943 D27 -3.12260 -0.00000 0.00033 -0.00003 0.00030 -3.12231 D28 -3.13570 -0.00000 -0.00006 -0.00004 -0.00011 -3.13580 D29 0.00566 0.00000 -0.00010 0.00009 -0.00001 0.00564 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.042176 0.001800 NO RMS Displacement 0.012559 0.001200 NO Predicted change in Energy=-1.073698D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:48 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 -2.743199 -0.558049 -0.053604 2 1 0 -3.424645 0.269422 0.072168 3 1 0 -3.246732 -1.511832 -0.104599 4 6 0 -1.420473 -0.428318 -0.137451 5 1 0 -0.766110 -1.294532 -0.261292 6 6 0 -0.714081 0.895194 -0.089589 7 1 0 -0.663121 1.310929 -1.118979 8 1 0 -1.302082 1.632345 0.495011 9 6 0 0.696477 0.788011 0.509364 10 1 0 1.106628 1.807796 0.672987 11 1 0 0.635722 0.330461 1.518404 12 6 0 1.642989 0.027444 -0.372800 13 1 0 1.548751 0.242602 -1.439154 14 6 0 2.546485 -0.836402 0.086198 15 1 0 2.670209 -1.082158 1.130259 16 1 0 3.235599 -1.366802 -0.554051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079302 0.000000 3 H 1.079745 1.798823 0.000000 4 C 1.331716 2.132484 2.123748 0.000000 5 H 2.120006 3.102411 2.495047 1.092636 0.000000 6 C 2.496103 2.786559 3.494041 1.500987 2.197064 7 H 2.992462 3.182700 3.958787 2.135874 2.744934 8 H 2.678735 2.557661 3.745270 2.158786 3.070158 9 C 3.736332 4.176567 4.605988 2.525728 2.658957 10 H 4.576715 4.822863 5.529585 3.470339 3.742254 11 H 3.831157 4.310672 4.593651 2.746914 2.788019 12 C 4.436590 5.092883 5.133291 3.106107 2.750238 13 H 4.580571 5.198027 5.277854 3.310718 3.018066 14 C 5.298847 6.072679 5.835578 3.994159 3.362130 15 H 5.566077 6.331948 6.059678 4.332237 3.713462 16 H 6.053971 6.886816 6.499513 4.767947 4.013055 6 7 8 9 10 6 C 0.000000 7 H 1.111340 0.000000 8 H 1.109456 1.765374 0.000000 9 C 1.536199 2.184823 2.169641 0.000000 10 H 2.174706 2.567105 2.421640 1.111287 0.000000 11 H 2.174059 3.099048 2.548983 1.109596 1.766069 12 C 2.527643 2.742674 3.464426 1.500853 2.133309 13 H 2.714335 2.477138 3.714786 2.195579 2.665792 14 C 3.696027 4.045374 4.590566 2.498062 3.067457 15 H 4.105042 4.679426 4.852953 2.789025 3.317486 16 H 4.575186 4.763340 5.539491 3.495885 4.014501 11 12 13 14 15 11 H 0.000000 12 C 2.164038 0.000000 13 H 3.096529 1.091918 0.000000 14 C 2.657781 1.331620 2.118117 0.000000 15 H 2.507048 2.132037 3.100732 1.079707 0.000000 16 H 3.732980 2.124425 2.493801 1.079871 1.799330 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= 1.05D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727827 -0.603777 0.085257 2 1 0 -3.424171 0.220348 0.113820 3 1 0 -3.211629 -1.564791 0.176014 4 6 0 -1.410260 -0.462186 -0.046783 5 1 0 -0.740109 -1.324928 -0.067538 6 6 0 -0.731733 0.868386 -0.195587 7 1 0 -0.711385 1.141100 -1.272755 8 1 0 -1.323088 1.667192 0.297465 9 6 0 0.693078 0.869814 0.378710 10 1 0 1.084482 1.909796 0.392777 11 1 0 0.663415 0.552732 1.441623 12 6 0 1.637038 0.013975 -0.414410 13 1 0 1.515804 0.080294 -1.497549 14 6 0 2.568400 -0.762523 0.135890 15 1 0 2.719299 -0.861637 1.200396 16 1 0 3.255195 -1.362233 -0.442713 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4882015 1.7056207 1.5275925 Leave Link 202 at Thu Oct 1 10:36:48 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= 102.266156300 ECS= 2.824832938 EG= 0.286677845 EHC= 0.000481209 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.378148293 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3770918301 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 10:36:48 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 10:36:48 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 10:36:48 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_gauche3.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.003060 -0.000491 -0.000158 Ang= 0.36 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:49 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= 0.302248586970109E-01 DIIS: error= 1.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.302248586970109E-01 IErMin= 1 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-05 BMatP= 5.34D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-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=4.86D-04 MaxDP=3.68D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.299725157827311E-01 Delta-E= -0.000252342914 Rises=F Damp=F DIIS: error= 5.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.299725157827311E-01 IErMin= 2 ErrMin= 5.90D-04 ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 5.34D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 Coeff-Com: -0.904D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.899D+00 0.190D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.90D-04 MaxDP=3.65D-03 DE=-2.52D-04 OVMax= 3.60D-03 Cycle 3 Pass 1 IDiag 3: E= 0.298778627160345E-01 Delta-E= -0.000094653067 Rises=F Damp=F DIIS: error= 7.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.298778627160345E-01 IErMin= 3 ErrMin= 7.35D-05 ErrMax= 7.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-07 BMatP= 1.34D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D+00-0.118D+01 0.166D+01 Coeff: 0.522D+00-0.118D+01 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=8.37D-05 MaxDP=5.78D-04 DE=-9.47D-05 OVMax= 6.72D-04 Cycle 4 Pass 1 IDiag 3: E= 0.298754507516037E-01 Delta-E= -0.000002411964 Rises=F Damp=F DIIS: error= 9.86D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298754507516037E-01 IErMin= 4 ErrMin= 9.86D-06 ErrMax= 9.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-09 BMatP= 3.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D+00 0.576D+00-0.873D+00 0.155D+01 Coeff: -0.254D+00 0.576D+00-0.873D+00 0.155D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.98D-05 DE=-2.41D-06 OVMax= 1.57D-04 Cycle 5 Pass 1 IDiag 3: E= 0.298753851074594E-01 Delta-E= -0.000000065644 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298753851074594E-01 IErMin= 5 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 8.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D+00-0.273D+00 0.417D+00-0.922D+00 0.166D+01 Coeff: 0.120D+00-0.273D+00 0.417D+00-0.922D+00 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=2.56D-05 DE=-6.56D-08 OVMax= 5.35D-05 Cycle 6 Pass 1 IDiag 3: E= 0.298753796352855E-01 Delta-E= -0.000000005472 Rises=F Damp=F DIIS: error= 9.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298753796352855E-01 IErMin= 6 ErrMin= 9.15D-07 ErrMax= 9.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 6.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.105D+00-0.161D+00 0.369D+00-0.785D+00 0.152D+01 Coeff: -0.464D-01 0.105D+00-0.161D+00 0.369D+00-0.785D+00 0.152D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.22D-07 MaxDP=5.68D-06 DE=-5.47D-09 OVMax= 7.89D-06 Cycle 7 Pass 1 IDiag 3: E= 0.298753794457696E-01 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298753794457696E-01 IErMin= 7 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.278D-01 0.425D-01-0.983D-01 0.222D+00-0.576D+00 Coeff-Com: 0.143D+01 Coeff: 0.123D-01-0.278D-01 0.425D-01-0.983D-01 0.222D+00-0.576D+00 Coeff: 0.143D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=9.41D-07 DE=-1.90D-10 OVMax= 1.02D-06 Cycle 8 Pass 1 IDiag 3: E= 0.298753794396589E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298753794396589E-01 IErMin= 8 ErrMin= 2.55D-08 ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-14 BMatP= 1.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.605D-02-0.925D-02 0.215D-01-0.497D-01 0.141D+00 Coeff-Com: -0.453D+00 0.135D+01 Coeff: -0.267D-02 0.605D-02-0.925D-02 0.215D-01-0.497D-01 0.141D+00 Coeff: -0.453D+00 0.135D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.49D-07 DE=-6.11D-12 OVMax= 1.27D-07 Cycle 9 Pass 1 IDiag 3: E= 0.298753794393747E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.298753794393747E-01 IErMin= 9 ErrMin= 1.15D-08 ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-15 BMatP= 3.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-03-0.155D-02 0.237D-02-0.556D-02 0.132D-01-0.419D-01 Coeff-Com: 0.162D+00-0.747D+00 0.162D+01 Coeff: 0.685D-03-0.155D-02 0.237D-02-0.556D-02 0.132D-01-0.419D-01 Coeff: 0.162D+00-0.747D+00 0.162D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=8.68D-09 MaxDP=9.39D-08 DE=-2.84D-13 OVMax= 6.74D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298753794394E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0006 KE=-5.058709081096D+01 PE=-2.030964762393D+02 EE= 1.163363505996D+02 Leave Link 502 at Thu Oct 1 10:36:49 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 10:36:49 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 10:36:49 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 10:36:49 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.56918544D-02 2.51892672D-01-3.95867621D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148490 0.000015684 0.000020876 2 1 -0.000018878 -0.000023032 -0.000013550 3 1 -0.000031620 0.000005751 0.000012524 4 6 -0.000075860 -0.000002291 0.000009733 5 1 -0.000024586 0.000018754 -0.000016149 6 6 0.000095413 -0.000068091 -0.000009760 7 1 0.000017584 0.000031207 0.000032937 8 1 -0.000057814 0.000044517 -0.000004207 9 6 -0.000082494 -0.000029251 -0.000122949 10 1 0.000013174 0.000021101 0.000052472 11 1 0.000010123 -0.000013921 0.000031181 12 6 0.000052823 -0.000033607 0.000007166 13 1 -0.000005383 -0.000037813 0.000022218 14 6 -0.000075014 0.000104428 -0.000035973 15 1 0.000021019 -0.000015265 -0.000011063 16 1 0.000013023 -0.000018171 0.000024543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148490 RMS 0.000047142 Leave Link 716 at Thu Oct 1 10:36:49 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 0.000095926 RMS 0.000026147 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26147D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.32D-06 DEPred=-1.07D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 1.8392D+00 1.7054D-01 Trust test= 1.23D+00 RLast= 5.68D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00218 0.00522 0.01741 0.01745 Eigenvalues --- 0.03152 0.03193 0.03194 0.03218 0.03965 Eigenvalues --- 0.03972 0.04907 0.05336 0.09360 0.09448 Eigenvalues --- 0.12471 0.12894 0.14171 0.15997 0.16000 Eigenvalues --- 0.16001 0.16020 0.16240 0.21670 0.21969 Eigenvalues --- 0.21982 0.22182 0.27205 0.31559 0.33180 Eigenvalues --- 0.34751 0.35162 0.35306 0.35555 0.36293 Eigenvalues --- 0.36518 0.36649 0.36755 0.36796 0.36958 Eigenvalues --- 0.62844 0.85310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.55223145D-06. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -1.32D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7097608788D-02 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 6.38D-09 Info= 0 Equed=N FErr= 3.68D-09 BErr= 5.37D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.30D-08 Info= 0 Equed=N FErr= 2.64D-09 BErr= 4.93D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.85D-08 Info= 0 Equed=N FErr= 3.95D-10 BErr= 4.86D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.19D-07 Info= 0 Equed=N FErr= 2.47D-11 BErr= 8.33D-17 Old DIIS coefficients: 4.73453 -3.90199 0.04074 0.00762 0.11911 Old DIIS coefficients: 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.89752 -2.00000 0.02493 0.00466 0.07289 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01869264 RMS(Int)= 0.00016078 Iteration 2 RMS(Cart)= 0.00022475 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000052 ITry= 1 IFail=0 DXMaxC= 6.71D-02 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03959 -0.00001 -0.00007 0.00002 -0.00005 2.03954 R2 2.04042 0.00001 0.00012 -0.00006 0.00006 2.04048 R3 2.51658 -0.00010 -0.00027 0.00012 -0.00016 2.51642 R4 2.06478 -0.00003 -0.00009 -0.00011 -0.00020 2.06458 R5 2.83646 -0.00001 -0.00005 -0.00017 -0.00022 2.83623 R6 2.10013 -0.00002 0.00019 -0.00029 -0.00010 2.10003 R7 2.09657 0.00006 0.00080 -0.00009 0.00071 2.09728 R8 2.90299 -0.00006 -0.00045 -0.00029 -0.00074 2.90225 R9 2.10003 0.00003 0.00064 -0.00019 0.00046 2.10048 R10 2.09683 0.00003 0.00045 -0.00012 0.00034 2.09717 R11 2.83620 0.00000 -0.00023 0.00016 -0.00007 2.83613 R12 2.06343 -0.00003 -0.00011 -0.00003 -0.00014 2.06328 R13 2.51640 -0.00008 -0.00028 0.00015 -0.00012 2.51627 R14 2.04035 -0.00000 -0.00004 -0.00001 -0.00005 2.04030 R15 2.04066 0.00000 0.00008 -0.00006 0.00002 2.04068 A1 1.96958 -0.00004 -0.00078 0.00024 -0.00054 1.96904 A2 2.16490 0.00002 0.00036 -0.00011 0.00026 2.16515 A3 2.14871 0.00002 0.00042 -0.00013 0.00029 2.14899 A4 2.12322 -0.00001 -0.00015 -0.00010 -0.00025 2.12297 A5 2.15476 0.00001 -0.00025 -0.00021 -0.00046 2.15429 A6 2.00513 0.00001 0.00041 0.00030 0.00072 2.00585 A7 1.89853 0.00004 0.00113 0.00001 0.00114 1.89967 A8 1.93183 -0.00002 -0.00105 -0.00017 -0.00122 1.93061 A9 1.96388 -0.00001 0.00086 0.00005 0.00091 1.96479 A10 1.83778 -0.00002 -0.00093 0.00024 -0.00070 1.83708 A11 1.92318 -0.00002 -0.00014 -0.00026 -0.00040 1.92278 A12 1.90451 0.00003 0.00002 0.00014 0.00015 1.90467 A13 1.90951 -0.00001 0.00006 -0.00026 -0.00020 1.90931 A14 1.91034 0.00001 0.00013 0.00006 0.00019 1.91053 A15 1.96628 0.00004 0.00123 0.00017 0.00139 1.96768 A16 1.83871 -0.00001 -0.00091 0.00022 -0.00069 1.83802 A17 1.89528 0.00000 -0.00004 -0.00000 -0.00004 1.89524 A18 1.93914 -0.00003 -0.00062 -0.00019 -0.00080 1.93834 A19 2.00395 0.00003 0.00041 0.00034 0.00075 2.00470 A20 2.15800 -0.00003 -0.00052 -0.00016 -0.00069 2.15731 A21 2.12117 -0.00000 0.00011 -0.00018 -0.00006 2.12111 A22 2.16363 0.00002 0.00033 -0.00006 0.00027 2.16390 A23 2.14986 0.00003 0.00045 -0.00016 0.00029 2.15015 A24 1.96969 -0.00004 -0.00079 0.00022 -0.00056 1.96913 D1 3.13781 0.00001 0.00038 0.00019 0.00057 3.13837 D2 -0.01838 0.00001 0.00148 -0.00011 0.00136 -0.01701 D3 -0.00314 0.00000 -0.00018 0.00063 0.00045 -0.00268 D4 3.12387 0.00001 0.00092 0.00033 0.00125 3.12512 D5 -1.52373 -0.00001 0.00768 0.01024 0.01792 -1.50581 D6 0.48739 -0.00002 0.00663 0.01044 0.01706 0.50446 D7 2.62342 -0.00001 0.00648 0.01053 0.01702 2.64043 D8 1.60418 -0.00001 0.00870 0.00996 0.01866 1.62284 D9 -2.66789 -0.00002 0.00765 0.01016 0.01781 -2.65008 D10 -0.53186 -0.00000 0.00751 0.01025 0.01776 -0.51411 D11 -2.98270 0.00003 -0.00008 -0.00241 -0.00250 -2.98520 D12 -0.97615 0.00001 -0.00106 -0.00226 -0.00332 -0.97948 D13 1.19058 0.00001 -0.00089 -0.00234 -0.00323 1.18735 D14 1.17841 -0.00000 -0.00203 -0.00227 -0.00430 1.17411 D15 -3.09823 -0.00002 -0.00300 -0.00212 -0.00512 -3.10335 D16 -0.93149 -0.00002 -0.00283 -0.00220 -0.00503 -0.93653 D17 -0.83134 0.00002 -0.00084 -0.00249 -0.00333 -0.83467 D18 1.17521 -0.00000 -0.00181 -0.00234 -0.00415 1.17106 D19 -2.94125 -0.00000 -0.00164 -0.00242 -0.00406 -2.94531 D20 0.70950 -0.00002 -0.01362 -0.01498 -0.02859 0.68091 D21 -2.44490 -0.00002 -0.01368 -0.01505 -0.02873 -2.47363 D22 -1.40852 -0.00003 -0.01447 -0.01475 -0.02922 -1.43774 D23 1.72027 -0.00003 -0.01453 -0.01482 -0.02935 1.69091 D24 2.86027 -0.00000 -0.01300 -0.01492 -0.02792 2.83234 D25 -0.29414 -0.00000 -0.01307 -0.01499 -0.02806 -0.32219 D26 0.01943 -0.00000 -0.00007 0.00027 0.00020 0.01963 D27 -3.12231 -0.00000 0.00017 -0.00014 0.00003 -3.12228 D28 -3.13580 -0.00000 -0.00013 0.00019 0.00006 -3.13574 D29 0.00564 -0.00000 0.00011 -0.00022 -0.00011 0.00553 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.067125 0.001800 NO RMS Displacement 0.018699 0.001200 NO Predicted change in Energy=-5.040186D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:49 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 -2.750353 -0.551348 -0.064651 2 1 0 -3.429772 0.279489 0.049084 3 1 0 -3.257739 -1.503053 -0.116960 4 6 0 -1.426261 -0.427784 -0.133627 5 1 0 -0.774622 -1.297464 -0.246078 6 6 0 -0.715226 0.892971 -0.082196 7 1 0 -0.666526 1.314615 -1.109234 8 1 0 -1.299843 1.628781 0.508175 9 6 0 0.696792 0.779660 0.511160 10 1 0 1.111086 1.797976 0.675125 11 1 0 0.638262 0.321151 1.520091 12 6 0 1.638552 0.016822 -0.374060 13 1 0 1.523892 0.211718 -1.442231 14 6 0 2.561297 -0.826396 0.084810 15 1 0 2.705730 -1.052154 1.130700 16 1 0 3.247146 -1.358875 -0.557238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079275 0.000000 3 H 1.079778 1.798506 0.000000 4 C 1.331633 2.132528 2.123863 0.000000 5 H 2.119698 3.102213 2.494957 1.092530 0.000000 6 C 2.495618 2.786100 3.493782 1.500870 2.197360 7 H 2.985851 3.169971 3.954522 2.136577 2.753122 8 H 2.680499 2.562802 3.746003 2.158090 3.067192 9 C 3.739779 4.182369 4.609081 2.526069 2.655731 10 H 4.580099 4.828781 5.532706 3.470767 3.739821 11 H 3.841273 4.326026 4.602878 2.749171 2.781278 12 C 4.436331 5.092735 5.133204 3.106213 2.750842 13 H 4.555125 5.173722 5.249836 3.290108 2.998596 14 C 5.320866 6.092386 5.861720 4.013381 3.385225 15 H 5.607897 6.370836 6.109249 4.365972 3.750805 16 H 6.071634 6.901673 6.521362 4.784047 4.034254 6 7 8 9 10 6 C 0.000000 7 H 1.111289 0.000000 8 H 1.109834 1.765164 0.000000 9 C 1.535807 2.184145 2.169692 0.000000 10 H 2.174393 2.564660 2.422618 1.111528 0.000000 11 H 2.173990 3.098838 2.547572 1.109774 1.765940 12 C 2.528456 2.745566 3.465676 1.500815 2.133429 13 H 2.706927 2.474915 3.712901 2.195994 2.677653 14 C 3.704014 4.053210 4.595164 2.497513 3.055964 15 H 4.117956 4.689457 4.859996 2.788405 3.297526 16 H 4.582233 4.771695 5.544033 3.495584 4.005893 11 12 13 14 15 11 H 0.000000 12 C 2.163563 0.000000 13 H 3.093812 1.091843 0.000000 14 C 2.659880 1.331555 2.117957 0.000000 15 H 2.512372 2.132107 3.100659 1.079682 0.000000 16 H 3.734174 2.124540 2.493908 1.079883 1.798984 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= 1.58D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734407 -0.599516 0.084852 2 1 0 -3.429650 0.225955 0.093107 3 1 0 -3.221249 -1.558045 0.185493 4 6 0 -1.415336 -0.462296 -0.035424 5 1 0 -0.746952 -1.326521 -0.036008 6 6 0 -0.733292 0.864950 -0.196195 7 1 0 -0.717334 1.131969 -1.274809 8 1 0 -1.320869 1.668274 0.294881 9 6 0 0.693968 0.866892 0.370928 10 1 0 1.088787 1.905933 0.373339 11 1 0 0.668607 0.560567 1.437287 12 6 0 1.632454 0.000303 -0.416927 13 1 0 1.489321 0.033929 -1.498825 14 6 0 2.584117 -0.748662 0.136632 15 1 0 2.757200 -0.815518 1.200251 16 1 0 3.267120 -1.356568 -0.437915 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5838477 1.6959264 1.5221103 Leave Link 202 at Thu Oct 1 10:36:49 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= 102.232717162 ECS= 2.824966124 EG= 0.286713135 EHC= 0.000481201 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.344877622 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3438211593 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 10:36:49 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 10:36:49 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 10:36:49 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_gauche3.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 0.004676 -0.000690 -0.000284 Ang= 0.54 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:50 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= 0.306364980669684E-01 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.306364980669684E-01 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-04 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.18D-04 MaxDP=6.22D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300859887180138E-01 Delta-E= -0.000550509349 Rises=F Damp=F DIIS: error= 9.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300859887180138E-01 IErMin= 2 ErrMin= 9.56D-04 ErrMax= 9.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 1.17D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.56D-03 Coeff-Com: -0.904D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.895D+00 0.189D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.22D-04 MaxDP=6.09D-03 DE=-5.51D-04 OVMax= 5.39D-03 Cycle 3 Pass 1 IDiag 3: E= 0.298795418799216E-01 Delta-E= -0.000206446838 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.298795418799216E-01 IErMin= 3 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-07 BMatP= 2.92D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.519D+00-0.118D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.519D+00-0.117D+01 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.25D-04 MaxDP=9.36D-04 DE=-2.06D-04 OVMax= 1.02D-03 Cycle 4 Pass 1 IDiag 3: E= 0.298742103717586E-01 Delta-E= -0.000005331508 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298742103717586E-01 IErMin= 4 ErrMin= 1.53D-05 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 7.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D+00 0.516D+00-0.789D+00 0.150D+01 Coeff: -0.226D+00 0.516D+00-0.789D+00 0.150D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=9.70D-05 DE=-5.33D-06 OVMax= 2.21D-04 Cycle 5 Pass 1 IDiag 3: E= 0.298740717709904E-01 Delta-E= -0.000000138601 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298740717709904E-01 IErMin= 5 ErrMin= 5.82D-06 ErrMax= 5.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 1.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.996D-01-0.227D+00 0.352D+00-0.872D+00 0.165D+01 Coeff: 0.996D-01-0.227D+00 0.352D+00-0.872D+00 0.165D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=4.25D-05 DE=-1.39D-07 OVMax= 8.48D-05 Cycle 6 Pass 1 IDiag 3: E= 0.298740581895061E-01 Delta-E= -0.000000013581 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298740581895061E-01 IErMin= 6 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-11 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-01 0.711D-01-0.110D+00 0.290D+00-0.690D+00 0.147D+01 Coeff: -0.312D-01 0.711D-01-0.110D+00 0.290D+00-0.690D+00 0.147D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.19D-06 MaxDP=1.03D-05 DE=-1.36D-08 OVMax= 1.40D-05 Cycle 7 Pass 1 IDiag 3: E= 0.298740576840544E-01 Delta-E= -0.000000000505 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298740576840544E-01 IErMin= 7 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-12 BMatP= 6.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.755D-02-0.172D-01 0.268D-01-0.726D-01 0.192D+00-0.576D+00 Coeff-Com: 0.144D+01 Coeff: 0.755D-02-0.172D-01 0.268D-01-0.726D-01 0.192D+00-0.576D+00 Coeff: 0.144D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=1.75D-06 DE=-5.05D-10 OVMax= 1.75D-06 Cycle 8 Pass 1 IDiag 3: E= 0.298740576659782E-01 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298740576659782E-01 IErMin= 8 ErrMin= 2.95D-08 ErrMax= 2.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-14 BMatP= 3.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.313D-02-0.488D-02 0.135D-01-0.373D-01 0.126D+00 Coeff-Com: -0.417D+00 0.132D+01 Coeff: -0.137D-02 0.313D-02-0.488D-02 0.135D-01-0.373D-01 0.126D+00 Coeff: -0.417D+00 0.132D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=1.61D-07 DE=-1.81D-11 OVMax= 1.68D-07 Cycle 9 Pass 1 IDiag 3: E= 0.298740576655518E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.89D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.298740576655518E-01 IErMin= 9 ErrMin= 8.89D-09 ErrMax= 8.89D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-15 BMatP= 7.42D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-03-0.792D-03 0.124D-02-0.349D-02 0.100D-01-0.370D-01 Coeff-Com: 0.138D+00-0.603D+00 0.149D+01 Coeff: 0.347D-03-0.792D-03 0.124D-02-0.349D-02 0.100D-01-0.370D-01 Coeff: 0.138D+00-0.603D+00 0.149D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.99D-09 MaxDP=6.42D-08 DE=-4.26D-13 OVMax= 4.96D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298740576656E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0006 KE=-5.058807483781D+01 PE=-2.030278579789D+02 EE= 1.163019857151D+02 Leave Link 502 at Thu Oct 1 10:36:50 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 10:36:50 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 10:36:50 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 10:36:50 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.38151916D-02 2.51604002D-01-3.91700424D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041287 -0.000033876 0.000013311 2 1 -0.000009177 0.000008837 0.000005019 3 1 -0.000000173 0.000003037 -0.000007740 4 6 0.000003497 -0.000024027 0.000012997 5 1 0.000013500 -0.000008907 -0.000030844 6 6 -0.000048856 0.000113705 0.000021348 7 1 -0.000016985 -0.000021980 -0.000017898 8 1 0.000037202 -0.000019333 -0.000056572 9 6 0.000056091 0.000043535 0.000072936 10 1 0.000003494 -0.000050421 0.000011877 11 1 0.000000979 -0.000002504 -0.000019976 12 6 -0.000035909 0.000013371 -0.000005813 13 1 -0.000005437 -0.000010988 -0.000008221 14 6 0.000037529 -0.000016121 0.000001956 15 1 0.000005126 -0.000000167 0.000005827 16 1 0.000000408 0.000005838 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113705 RMS 0.000030287 Leave Link 716 at Thu Oct 1 10:36:50 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 0.000081874 RMS 0.000021375 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21375D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.32D-06 DEPred=-5.04D-07 R= 2.62D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.8392D+00 2.5039D-01 Trust test= 2.62D+00 RLast= 8.35D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00217 0.00333 0.01743 0.01779 Eigenvalues --- 0.03171 0.03193 0.03196 0.03222 0.03957 Eigenvalues --- 0.04008 0.04782 0.05334 0.09384 0.09440 Eigenvalues --- 0.12653 0.12930 0.13963 0.15994 0.16000 Eigenvalues --- 0.16001 0.16036 0.16205 0.21653 0.21966 Eigenvalues --- 0.22101 0.22201 0.27783 0.31617 0.33240 Eigenvalues --- 0.35031 0.35232 0.35341 0.35665 0.36337 Eigenvalues --- 0.36600 0.36667 0.36792 0.36839 0.37028 Eigenvalues --- 0.62838 0.86020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.89102589D-07. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.32D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1913650864D-02 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 2.77D-09 Info= 0 Equed=N FErr= 6.45D-09 BErr= 4.24D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.35D-09 Info= 0 Equed=N FErr= 4.36D-09 BErr= 5.70D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.12D-08 Info= 0 Equed=N FErr= 2.07D-09 BErr= 6.95D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.79D-08 Info= 0 Equed=N FErr= 2.63D-11 BErr= 7.73D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.46D-08 Info= 0 Equed=N FErr= 7.47D-11 BErr= 8.18D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 9.35D-08 Info= 0 Equed=N FErr= 4.43D-11 BErr= 8.79D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 6.67D-07 Info= 0 Equed=N FErr= 5.70D-12 BErr= 8.75D-17 Old DIIS coefficients: 2.87167 -4.34766 2.47599 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.61099 -2.00000 1.38901 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00585848 RMS(Int)= 0.00001322 Iteration 2 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ITry= 1 IFail=0 DXMaxC= 1.97D-02 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03954 0.00001 0.00004 -0.00001 0.00003 2.03956 R2 2.04048 -0.00000 0.00002 0.00000 0.00002 2.04050 R3 2.51642 0.00005 -0.00011 0.00013 0.00002 2.51644 R4 2.06458 0.00002 -0.00001 -0.00001 -0.00002 2.06456 R5 2.83623 0.00006 -0.00009 0.00035 0.00026 2.83649 R6 2.10003 0.00001 -0.00011 0.00006 -0.00004 2.09999 R7 2.09728 -0.00006 -0.00010 0.00014 0.00004 2.09733 R8 2.90225 0.00008 -0.00030 0.00065 0.00035 2.90261 R9 2.10048 -0.00004 -0.00014 0.00013 -0.00001 2.10047 R10 2.09717 -0.00002 0.00004 0.00004 0.00008 2.09725 R11 2.83613 0.00001 0.00012 -0.00013 -0.00001 2.83612 R12 2.06328 0.00001 -0.00003 -0.00002 -0.00006 2.06323 R13 2.51627 0.00004 -0.00006 0.00005 -0.00000 2.51627 R14 2.04030 0.00001 0.00003 -0.00003 0.00001 2.04031 R15 2.04068 -0.00000 0.00000 -0.00002 -0.00001 2.04067 A1 1.96904 -0.00000 -0.00033 0.00011 -0.00022 1.96882 A2 2.16515 0.00000 0.00017 -0.00007 0.00010 2.16525 A3 2.14899 0.00000 0.00017 -0.00004 0.00012 2.14912 A4 2.12297 -0.00001 0.00006 -0.00020 -0.00013 2.12284 A5 2.15429 0.00003 0.00031 -0.00017 0.00015 2.15444 A6 2.00585 -0.00002 -0.00038 0.00036 -0.00002 2.00583 A7 1.89967 -0.00002 -0.00003 0.00023 0.00020 1.89987 A8 1.93061 0.00003 0.00050 -0.00056 -0.00006 1.93056 A9 1.96479 -0.00002 -0.00070 0.00064 -0.00005 1.96473 A10 1.83708 -0.00001 -0.00024 -0.00015 -0.00038 1.83670 A11 1.92278 0.00003 0.00006 0.00009 0.00015 1.92293 A12 1.90467 -0.00000 0.00044 -0.00030 0.00013 1.90480 A13 1.90931 0.00002 0.00009 0.00006 0.00015 1.90946 A14 1.91053 0.00001 0.00014 0.00006 0.00020 1.91073 A15 1.96768 -0.00001 -0.00035 0.00074 0.00039 1.96807 A16 1.83802 -0.00001 -0.00033 -0.00001 -0.00034 1.83768 A17 1.89524 -0.00001 0.00034 -0.00037 -0.00003 1.89521 A18 1.93834 -0.00000 0.00011 -0.00053 -0.00041 1.93793 A19 2.00470 -0.00000 -0.00002 0.00031 0.00029 2.00499 A20 2.15731 0.00001 0.00014 -0.00035 -0.00021 2.15710 A21 2.12111 -0.00001 -0.00011 0.00003 -0.00009 2.12102 A22 2.16390 0.00000 0.00015 -0.00005 0.00010 2.16401 A23 2.15015 -0.00000 0.00019 -0.00008 0.00011 2.15026 A24 1.96913 -0.00000 -0.00033 0.00012 -0.00021 1.96892 D1 3.13837 0.00000 -0.00006 0.00060 0.00054 3.13891 D2 -0.01701 -0.00001 0.00002 0.00026 0.00028 -0.01673 D3 -0.00268 -0.00000 0.00020 0.00005 0.00024 -0.00244 D4 3.12512 -0.00001 0.00028 -0.00029 -0.00001 3.12511 D5 -1.50581 -0.00000 -0.01084 0.00689 -0.00395 -1.50976 D6 0.50446 -0.00001 -0.01087 0.00654 -0.00433 0.50013 D7 2.64043 -0.00001 -0.01043 0.00619 -0.00424 2.63619 D8 1.62284 -0.00001 -0.01076 0.00656 -0.00420 1.61864 D9 -2.65008 -0.00002 -0.01078 0.00621 -0.00457 -2.65466 D10 -0.51411 -0.00002 -0.01035 0.00586 -0.00448 -0.51859 D11 -2.98520 -0.00001 0.00286 -0.00155 0.00131 -2.98389 D12 -0.97948 -0.00001 0.00260 -0.00150 0.00110 -0.97838 D13 1.18735 -0.00001 0.00260 -0.00161 0.00099 1.18834 D14 1.17411 0.00001 0.00334 -0.00235 0.00099 1.17511 D15 -3.10335 0.00001 0.00308 -0.00229 0.00078 -3.10257 D16 -0.93653 0.00001 0.00308 -0.00241 0.00067 -0.93586 D17 -0.83467 0.00000 0.00334 -0.00205 0.00130 -0.83337 D18 1.17106 0.00001 0.00308 -0.00200 0.00108 1.17214 D19 -2.94531 0.00001 0.00308 -0.00211 0.00097 -2.94433 D20 0.68091 -0.00001 0.00542 -0.01542 -0.00999 0.67092 D21 -2.47363 -0.00001 0.00575 -0.01620 -0.01045 -2.48408 D22 -1.43774 -0.00002 0.00530 -0.01572 -0.01042 -1.44815 D23 1.69091 -0.00002 0.00562 -0.01650 -0.01087 1.68004 D24 2.83234 -0.00000 0.00543 -0.01519 -0.00976 2.82258 D25 -0.32219 -0.00001 0.00576 -0.01598 -0.01022 -0.33241 D26 0.01963 -0.00000 -0.00016 0.00016 0.00000 0.01964 D27 -3.12228 0.00001 -0.00040 0.00076 0.00036 -3.12192 D28 -3.13574 -0.00001 0.00019 -0.00067 -0.00048 -3.13622 D29 0.00553 0.00000 -0.00005 -0.00007 -0.00012 0.00541 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.019744 0.001800 NO RMS Displacement 0.005856 0.001200 NO Predicted change in Energy=-3.140133D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:50 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 -2.752872 -0.549089 -0.064048 2 1 0 -3.430891 0.282362 0.053619 3 1 0 -3.261888 -1.499866 -0.117610 4 6 0 -1.428789 -0.427222 -0.136323 5 1 0 -0.778846 -1.297571 -0.253227 6 6 0 -0.715461 0.892386 -0.083184 7 1 0 -0.665197 1.315039 -1.109708 8 1 0 -1.299482 1.628750 0.507131 9 6 0 0.695942 0.776087 0.511534 10 1 0 1.111487 1.793477 0.678034 11 1 0 0.635939 0.315842 1.519633 12 6 0 1.637999 0.013520 -0.373594 13 1 0 1.518734 0.202662 -1.442264 14 6 0 2.566623 -0.822780 0.086074 15 1 0 2.716178 -1.042542 1.132525 16 1 0 3.252940 -1.354946 -0.555722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079290 0.000000 3 H 1.079789 1.798393 0.000000 4 C 1.331642 2.132604 2.123951 0.000000 5 H 2.119621 3.102207 2.494958 1.092520 0.000000 6 C 2.495848 2.786468 3.494044 1.501008 2.197463 7 H 2.987768 3.173139 3.956103 2.136826 2.751764 8 H 2.679845 2.561512 3.745608 2.158188 3.067990 9 C 3.739211 4.181411 4.608709 2.526292 2.657050 10 H 4.579472 4.827687 5.532229 3.470977 3.741013 11 H 3.839295 4.323127 4.601132 2.749079 2.783478 12 C 4.437578 5.093961 5.134663 3.107369 2.752197 13 H 4.550959 5.171345 5.244774 3.284833 2.990549 14 C 5.328646 6.098571 5.871241 4.021100 3.395985 15 H 5.620124 6.380116 6.124481 4.378282 3.768361 16 H 6.079549 6.908377 6.531150 4.791154 4.043525 6 7 8 9 10 6 C 0.000000 7 H 1.111266 0.000000 8 H 1.109858 1.764908 0.000000 9 C 1.535993 2.184398 2.169970 0.000000 10 H 2.174663 2.565449 2.422625 1.111522 0.000000 11 H 2.174329 3.099158 2.548478 1.109815 1.765740 12 C 2.528936 2.746002 3.466041 1.500810 2.133396 13 H 2.704523 2.473365 3.711632 2.196163 2.681829 14 C 3.707090 4.055222 4.597179 2.497367 3.051661 15 H 4.122869 4.692494 4.863378 2.788261 3.290076 16 H 4.584976 4.773628 5.545867 3.495508 4.002567 11 12 13 14 15 11 H 0.000000 12 C 2.163292 0.000000 13 H 3.092729 1.091812 0.000000 14 C 2.660657 1.331553 2.117880 0.000000 15 H 2.514450 2.132166 3.100636 1.079686 0.000000 16 H 3.734612 2.124595 2.493906 1.079877 1.798857 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= 2.82D-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 -2.736619 -0.597678 0.087546 2 1 0 -3.430605 0.228842 0.098249 3 1 0 -3.224843 -1.555439 0.188904 4 6 0 -1.417680 -0.462507 -0.036547 5 1 0 -0.750848 -1.327910 -0.039994 6 6 0 -0.733701 0.863771 -0.198365 7 1 0 -0.716705 1.129814 -1.277181 8 1 0 -1.320710 1.668438 0.291246 9 6 0 0.693276 0.864428 0.369973 10 1 0 1.089147 1.903062 0.372825 11 1 0 0.666982 0.558290 1.436406 12 6 0 1.631964 -0.003144 -0.416547 13 1 0 1.483896 0.022501 -1.497969 14 6 0 2.589790 -0.743712 0.137676 15 1 0 2.768322 -0.802357 1.200883 16 1 0 3.273186 -1.352190 -0.435785 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6181892 1.6920598 1.5201463 Leave Link 202 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 0.1 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.215898103 ECS= 2.824768040 EG= 0.286681653 EHC= 0.000481159 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.327828955 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3267724922 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 10:36:50 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 10:36:50 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 10:36:50 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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000983 -0.000110 -0.000115 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:50 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= 0.299406014285353E-01 DIIS: error= 6.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.299406014285353E-01 IErMin= 1 ErrMin= 6.47D-04 ErrMax= 6.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.07D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.13D-04 MaxDP=2.11D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.298913251509703E-01 Delta-E= -0.000049276278 Rises=F Damp=F DIIS: error= 3.29D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.298913251509703E-01 IErMin= 2 ErrMin= 3.29D-04 ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 1.07D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03 Coeff-Com: -0.871D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.868D+00 0.187D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=2.03D-03 DE=-4.93D-05 OVMax= 1.46D-03 Cycle 3 Pass 1 IDiag 3: E= 0.298735629525311E-01 Delta-E= -0.000017762198 Rises=F Damp=F DIIS: error= 3.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.298735629525311E-01 IErMin= 3 ErrMin= 3.11D-05 ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-08 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.499D+00-0.115D+01 0.165D+01 Coeff: 0.499D+00-0.115D+01 0.165D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.65D-05 MaxDP=2.62D-04 DE=-1.78D-05 OVMax= 3.30D-04 Cycle 4 Pass 1 IDiag 3: E= 0.298730936379741E-01 Delta-E= -0.000000469315 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298730936379741E-01 IErMin= 4 ErrMin= 4.32D-06 ErrMax= 4.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 6.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D+00 0.511D+00-0.802D+00 0.151D+01 Coeff: -0.220D+00 0.511D+00-0.802D+00 0.151D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=2.97D-05 DE=-4.69D-07 OVMax= 6.71D-05 Cycle 5 Pass 1 IDiag 3: E= 0.298730817042383E-01 Delta-E= -0.000000011934 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298730817042383E-01 IErMin= 5 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00-0.250D+00 0.397D+00-0.923D+00 0.167D+01 Coeff: 0.108D+00-0.250D+00 0.397D+00-0.923D+00 0.167D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=1.03D-05 DE=-1.19D-08 OVMax= 2.07D-05 Cycle 6 Pass 1 IDiag 3: E= 0.298730806658227E-01 Delta-E= -0.000000001038 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298730806658227E-01 IErMin= 6 ErrMin= 4.07D-07 ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-01 0.111D+00-0.176D+00 0.420D+00-0.888D+00 0.158D+01 Coeff: -0.479D-01 0.111D+00-0.176D+00 0.420D+00-0.888D+00 0.158D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=2.75D-06 DE=-1.04D-09 OVMax= 3.58D-06 Cycle 7 Pass 1 IDiag 3: E= 0.298730806198932E-01 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 6.87D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298730806198932E-01 IErMin= 7 ErrMin= 6.87D-08 ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 5.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-01-0.375D-01 0.595D-01-0.142D+00 0.312D+00-0.701D+00 Coeff-Com: 0.149D+01 Coeff: 0.162D-01-0.375D-01 0.595D-01-0.142D+00 0.312D+00-0.701D+00 Coeff: 0.149D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.59D-08 MaxDP=4.48D-07 DE=-4.59D-11 OVMax= 6.07D-07 Cycle 8 Pass 1 IDiag 3: E= 0.298730806181595E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298730806181595E-01 IErMin= 8 ErrMin= 2.15D-08 ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 2.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-02 0.170D-01-0.270D-01 0.645D-01-0.142D+00 0.329D+00 Coeff-Com: -0.817D+00 0.158D+01 Coeff: -0.734D-02 0.170D-01-0.270D-01 0.645D-01-0.142D+00 0.329D+00 Coeff: -0.817D+00 0.158D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.57D-07 DE=-1.73D-12 OVMax= 1.29D-07 Cycle 9 Pass 1 IDiag 3: E= 0.298730806179890E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.18D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.298730806179890E-01 IErMin= 9 ErrMin= 9.18D-09 ErrMax= 9.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-15 BMatP= 2.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-02-0.879D-02 0.139D-01-0.333D-01 0.734D-01-0.173D+00 Coeff-Com: 0.464D+00-0.137D+01 0.203D+01 Coeff: 0.379D-02-0.879D-02 0.139D-01-0.333D-01 0.734D-01-0.173D+00 Coeff: 0.464D+00-0.137D+01 0.203D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.10D-07 DE=-1.71D-13 OVMax= 9.26D-08 Cycle 10 Pass 1 IDiag 3: E= 0.298730806178185E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.63D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.298730806178185E-01 IErMin=10 ErrMin= 1.63D-09 ErrMax= 1.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-16 BMatP= 4.12D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-03 0.205D-02-0.325D-02 0.776D-02-0.172D-01 0.411D-01 Coeff-Com: -0.117D+00 0.412D+00-0.829D+00 0.150D+01 Coeff: -0.885D-03 0.205D-02-0.325D-02 0.776D-02-0.172D-01 0.411D-01 Coeff: -0.117D+00 0.412D+00-0.829D+00 0.150D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.49D-09 MaxDP=1.93D-08 DE=-1.71D-13 OVMax= 2.04D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298730806178E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0006 KE=-5.058795542169D+01 PE=-2.029940008314D+02 EE= 1.162850568415D+02 Leave Link 502 at Thu Oct 1 10:36:51 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 10:36:51 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 10:36:51 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 10:36:51 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.31761111D-02 2.51075946D-01-3.95873871D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034904 -0.000010798 -0.000005643 2 1 0.000006134 0.000012319 0.000020609 3 1 0.000016489 -0.000000181 -0.000006065 4 6 0.000039344 0.000045569 -0.000012026 5 1 0.000028495 0.000002276 -0.000010268 6 6 -0.000013116 0.000052967 0.000097343 7 1 0.000000844 -0.000051064 -0.000019639 8 1 0.000065270 -0.000036081 -0.000042521 9 6 -0.000042700 0.000020838 0.000040217 10 1 -0.000017316 -0.000038495 -0.000013831 11 1 -0.000037727 0.000000678 -0.000037474 12 6 -0.000042897 0.000033428 -0.000003952 13 1 -0.000017659 -0.000012170 -0.000020481 14 6 0.000073232 -0.000019905 0.000018767 15 1 -0.000013298 -0.000003306 0.000004979 16 1 -0.000010190 0.000003924 -0.000010014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097343 RMS 0.000031908 Leave Link 716 at Thu Oct 1 10:36:51 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 0.000107051 RMS 0.000026294 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26294D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -9.77D-07 DEPred=-3.14D-08 R= 3.11D+01 Trust test= 3.11D+01 RLast= 2.75D-02 DXMaxT set to 1.09D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00051 0.00214 0.01746 0.01758 Eigenvalues --- 0.03166 0.03193 0.03201 0.03294 0.03942 Eigenvalues --- 0.03983 0.05107 0.05414 0.09354 0.09749 Eigenvalues --- 0.12785 0.12908 0.13889 0.15992 0.16000 Eigenvalues --- 0.16001 0.16024 0.16362 0.21612 0.21770 Eigenvalues --- 0.21991 0.22382 0.30130 0.32255 0.34270 Eigenvalues --- 0.34886 0.35281 0.35499 0.36197 0.36523 Eigenvalues --- 0.36649 0.36743 0.36794 0.36933 0.43073 Eigenvalues --- 0.63365 0.85581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.16384583D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.77D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1105930965D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.39D-09 Info= 0 Equed=N FErr= 1.49D-08 BErr= 8.13D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.52D-09 Info= 0 Equed=N FErr= 8.58D-09 BErr= 6.34D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 9.59D-09 Info= 0 Equed=N FErr= 3.19D-09 BErr= 4.87D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.43D-08 Info= 0 Equed=N FErr= 9.89D-10 BErr= 4.24D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.41D-08 Info= 0 Equed=N FErr= 5.63D-10 BErr= 6.75D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.69D-08 Info= 0 Equed=N FErr= 4.18D-10 BErr= 4.28D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.49D-07 Info= 0 Equed=N FErr= 4.01D-11 BErr= 3.43D-17 Old DIIS coefficients: 4.45326 -3.30634 -0.55116 0.40424 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.90263 -0.36527 0.26790 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01883062 RMS(Int)= 0.00013283 Iteration 2 RMS(Cart)= 0.00019801 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 ITry= 1 IFail=0 DXMaxC= 5.66D-02 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03956 0.00001 0.00006 0.00000 0.00006 2.03962 R2 2.04050 -0.00001 0.00004 -0.00001 0.00004 2.04054 R3 2.51644 0.00001 0.00002 -0.00011 -0.00009 2.51634 R4 2.06456 0.00002 -0.00004 -0.00004 -0.00008 2.06448 R5 2.83649 -0.00007 0.00051 -0.00054 -0.00003 2.83647 R6 2.09999 -0.00000 -0.00010 -0.00011 -0.00022 2.09977 R7 2.09733 -0.00008 0.00006 -0.00010 -0.00004 2.09729 R8 2.90261 -0.00011 0.00066 -0.00097 -0.00031 2.90229 R9 2.10047 -0.00004 -0.00006 -0.00003 -0.00009 2.10038 R10 2.09725 -0.00003 0.00016 -0.00002 0.00013 2.09738 R11 2.83612 -0.00000 0.00001 -0.00011 -0.00010 2.83602 R12 2.06323 0.00002 -0.00012 -0.00000 -0.00012 2.06311 R13 2.51627 0.00005 -0.00001 0.00005 0.00003 2.51630 R14 2.04031 0.00000 0.00002 -0.00001 0.00001 2.04032 R15 2.04067 -0.00000 -0.00002 -0.00001 -0.00004 2.04063 A1 1.96882 0.00002 -0.00050 0.00006 -0.00044 1.96837 A2 2.16525 -0.00001 0.00023 -0.00003 0.00020 2.16546 A3 2.14912 -0.00001 0.00027 -0.00003 0.00024 2.14936 A4 2.12284 0.00002 -0.00025 0.00018 -0.00007 2.12277 A5 2.15444 0.00002 0.00036 0.00006 0.00042 2.15486 A6 2.00583 -0.00003 -0.00012 -0.00022 -0.00035 2.00548 A7 1.89987 -0.00002 0.00036 0.00004 0.00041 1.90027 A8 1.93056 0.00005 0.00001 0.00040 0.00041 1.93097 A9 1.96473 -0.00005 -0.00026 -0.00056 -0.00082 1.96391 A10 1.83670 0.00001 -0.00079 0.00027 -0.00053 1.83617 A11 1.92293 0.00003 0.00031 -0.00005 0.00026 1.92318 A12 1.90480 -0.00001 0.00034 -0.00005 0.00030 1.90509 A13 1.90946 0.00000 0.00032 -0.00024 0.00008 1.90953 A14 1.91073 -0.00002 0.00042 -0.00039 0.00003 1.91076 A15 1.96807 -0.00002 0.00069 0.00035 0.00103 1.96910 A16 1.83768 0.00001 -0.00073 0.00020 -0.00053 1.83716 A17 1.89521 0.00000 0.00000 0.00014 0.00014 1.89535 A18 1.93793 0.00003 -0.00079 -0.00007 -0.00086 1.93707 A19 2.00499 -0.00001 0.00056 0.00030 0.00086 2.00585 A20 2.15710 0.00002 -0.00038 -0.00025 -0.00063 2.15647 A21 2.12102 -0.00001 -0.00019 -0.00005 -0.00024 2.12078 A22 2.16401 -0.00000 0.00022 -0.00001 0.00022 2.16422 A23 2.15026 -0.00001 0.00025 -0.00002 0.00022 2.15048 A24 1.96892 0.00002 -0.00047 0.00003 -0.00044 1.96848 D1 3.13891 -0.00002 0.00106 -0.00076 0.00030 3.13921 D2 -0.01673 -0.00002 0.00055 0.00004 0.00059 -0.01614 D3 -0.00244 -0.00000 0.00052 -0.00015 0.00037 -0.00207 D4 3.12511 -0.00001 0.00000 0.00066 0.00066 3.12577 D5 -1.50976 -0.00002 -0.01036 -0.00826 -0.01862 -1.52838 D6 0.50013 0.00000 -0.01110 -0.00769 -0.01879 0.48133 D7 2.63619 -0.00001 -0.01084 -0.00785 -0.01869 2.61751 D8 1.61864 -0.00002 -0.01085 -0.00750 -0.01834 1.60030 D9 -2.65466 0.00000 -0.01159 -0.00693 -0.01852 -2.67317 D10 -0.51859 -0.00002 -0.01133 -0.00708 -0.01841 -0.53700 D11 -2.98389 -0.00002 0.00323 0.00065 0.00388 -2.98001 D12 -0.97838 -0.00002 0.00277 0.00054 0.00331 -0.97507 D13 1.18834 -0.00001 0.00255 0.00041 0.00295 1.19129 D14 1.17511 0.00002 0.00272 0.00102 0.00374 1.17884 D15 -3.10257 0.00002 0.00226 0.00091 0.00317 -3.09940 D16 -0.93586 0.00003 0.00204 0.00078 0.00281 -0.93304 D17 -0.83337 -0.00000 0.00331 0.00075 0.00406 -0.82931 D18 1.17214 0.00000 0.00285 0.00064 0.00349 1.17563 D19 -2.94433 0.00001 0.00262 0.00051 0.00314 -2.94120 D20 0.67092 -0.00001 -0.01836 -0.01397 -0.03232 0.63859 D21 -2.48408 -0.00000 -0.01921 -0.01368 -0.03288 -2.51697 D22 -1.44815 0.00000 -0.01921 -0.01399 -0.03320 -1.48135 D23 1.68004 0.00000 -0.02006 -0.01369 -0.03376 1.64628 D24 2.82258 -0.00003 -0.01790 -0.01427 -0.03217 2.79041 D25 -0.33241 -0.00003 -0.01875 -0.01398 -0.03273 -0.36514 D26 0.01964 0.00001 -0.00003 0.00033 0.00030 0.01993 D27 -3.12192 -0.00000 0.00064 -0.00051 0.00014 -3.12178 D28 -3.13622 0.00001 -0.00093 0.00064 -0.00029 -3.13651 D29 0.00541 -0.00000 -0.00026 -0.00020 -0.00045 0.00496 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.056614 0.001800 NO RMS Displacement 0.018796 0.001200 NO Predicted change in Energy=-1.592597D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:51 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 -2.759018 -0.542336 -0.060295 2 1 0 -3.432469 0.290225 0.074778 3 1 0 -3.272622 -1.490423 -0.117997 4 6 0 -1.435493 -0.424718 -0.147377 5 1 0 -0.790556 -1.296172 -0.282037 6 6 0 -0.715787 0.891128 -0.087774 7 1 0 -0.658998 1.316586 -1.112673 8 1 0 -1.298259 1.629185 0.501914 9 6 0 0.692214 0.764937 0.512538 10 1 0 1.111362 1.779355 0.687598 11 1 0 0.625606 0.298910 1.517639 12 6 0 1.635833 0.003260 -0.371598 13 1 0 1.502797 0.173974 -1.441679 14 6 0 2.582022 -0.811573 0.090848 15 1 0 2.746137 -1.012893 1.138833 16 1 0 3.269646 -1.343336 -0.549849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079323 0.000000 3 H 1.079808 1.798171 0.000000 4 C 1.331592 2.132700 2.124060 0.000000 5 H 2.119500 3.102204 2.495053 1.092478 0.000000 6 C 2.496071 2.787090 3.494296 1.500993 2.197182 7 H 2.995526 3.186785 3.962286 2.137027 2.744771 8 H 2.676827 2.555409 3.743575 2.158456 3.070840 9 C 3.734716 4.174924 4.604796 2.525451 2.660475 10 H 4.574870 4.820732 5.528086 3.470100 3.743842 11 H 3.827956 4.306958 4.590555 2.746642 2.790813 12 C 4.439516 5.096007 5.136958 3.109098 2.753890 13 H 4.537003 5.164301 5.227521 3.266068 2.960670 14 C 5.349957 6.114598 5.897568 4.043122 3.427559 15 H 5.653854 6.403553 6.167099 4.414331 3.821952 16 H 6.101316 6.926545 6.558155 4.810839 4.069298 6 7 8 9 10 6 C 0.000000 7 H 1.111152 0.000000 8 H 1.109836 1.764444 0.000000 9 C 1.535827 2.184354 2.170028 0.000000 10 H 2.174539 2.566964 2.421425 1.111474 0.000000 11 H 2.174259 3.099098 2.550016 1.109885 1.765402 12 C 2.529621 2.745955 3.466346 1.500755 2.133419 13 H 2.696198 2.467219 3.706900 2.196644 2.695235 14 C 3.715728 4.059770 4.602483 2.496914 3.038397 15 H 4.137000 4.700074 4.872718 2.787745 3.266917 16 H 4.592387 4.777677 5.550481 3.495231 3.992576 11 12 13 14 15 11 H 0.000000 12 C 2.162680 0.000000 13 H 3.089115 1.091749 0.000000 14 C 2.663920 1.331571 2.117703 0.000000 15 H 2.522097 2.132309 3.100578 1.079692 0.000000 16 H 3.736633 2.124721 2.493861 1.079857 1.798583 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= 8.27D-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 -2.741768 -0.592236 0.097535 2 1 0 -3.431543 0.237573 0.121332 3 1 0 -3.233732 -1.547930 0.200522 4 6 0 -1.423920 -0.463056 -0.042908 5 1 0 -0.761699 -1.331788 -0.059530 6 6 0 -0.734742 0.860323 -0.206261 7 1 0 -0.712829 1.123444 -1.285587 8 1 0 -1.320396 1.668808 0.278607 9 6 0 0.689905 0.856515 0.367437 10 1 0 1.088699 1.893968 0.372753 11 1 0 0.658674 0.550068 1.433720 12 6 0 1.629984 -0.013558 -0.414540 13 1 0 1.467204 -0.012845 -1.494085 14 6 0 2.606281 -0.728126 0.141624 15 1 0 2.800325 -0.761863 1.203200 16 1 0 3.290854 -1.338610 -0.428255 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7228192 1.6818323 1.5154663 Leave Link 202 at Thu Oct 1 10:36:51 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= 102.184957106 ECS= 2.825004398 EG= 0.286700268 EHC= 0.000481253 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.297143025 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.2960865627 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 10:36:51 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 10:36:51 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 10:36:51 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_gauche3.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 0.002984 -0.000275 -0.000412 Ang= 0.35 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:51 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= 0.306025289040406E-01 DIIS: error= 1.97D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.306025289040406E-01 IErMin= 1 ErrMin= 1.97D-03 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.03D-04 MaxDP=6.41D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300697323622501E-01 Delta-E= -0.000532796542 Rises=F Damp=F DIIS: error= 9.95D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300697323622501E-01 IErMin= 2 ErrMin= 9.95D-04 ErrMax= 9.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.95D-03 Coeff-Com: -0.876D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.867D+00 0.187D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.89D-04 MaxDP=6.20D-03 DE=-5.33D-04 OVMax= 4.69D-03 Cycle 3 Pass 1 IDiag 3: E= 0.298764844434345E-01 Delta-E= -0.000193247919 Rises=F Damp=F DIIS: error= 9.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.298764844434345E-01 IErMin= 3 ErrMin= 9.65D-05 ErrMax= 9.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-07 BMatP= 2.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D+00-0.116D+01 0.166D+01 Coeff: 0.504D+00-0.116D+01 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=8.25D-04 DE=-1.93D-04 OVMax= 1.07D-03 Cycle 4 Pass 1 IDiag 3: E= 0.298712520326205E-01 Delta-E= -0.000005232411 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298712520326205E-01 IErMin= 4 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 7.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D+00 0.548D+00-0.850D+00 0.154D+01 Coeff: -0.236D+00 0.548D+00-0.850D+00 0.154D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.02D-04 DE=-5.23D-06 OVMax= 2.19D-04 Cycle 5 Pass 1 IDiag 3: E= 0.298711174263246E-01 Delta-E= -0.000000134606 Rises=F Damp=F DIIS: error= 4.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298711174263246E-01 IErMin= 5 ErrMin= 4.64D-06 ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00-0.263D+00 0.413D+00-0.922D+00 0.166D+01 Coeff: 0.113D+00-0.263D+00 0.413D+00-0.922D+00 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=3.79D-05 DE=-1.35D-07 OVMax= 6.97D-05 Cycle 6 Pass 1 IDiag 3: E= 0.298711063131805E-01 Delta-E= -0.000000011113 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298711063131805E-01 IErMin= 6 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.101D+00-0.160D+00 0.367D+00-0.789D+00 0.152D+01 Coeff: -0.436D-01 0.101D+00-0.160D+00 0.367D+00-0.789D+00 0.152D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=8.00D-06 DE=-1.11D-08 OVMax= 1.11D-05 Cycle 7 Pass 1 IDiag 3: E= 0.298711058610479E-01 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 2.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298711058610479E-01 IErMin= 7 ErrMin= 2.16D-07 ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 5.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.243D-01 0.382D-01-0.899D-01 0.211D+00-0.587D+00 Coeff-Com: 0.144D+01 Coeff: 0.104D-01-0.243D-01 0.382D-01-0.899D-01 0.211D+00-0.587D+00 Coeff: 0.144D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.21D-07 MaxDP=1.45D-06 DE=-4.52D-10 OVMax= 2.05D-06 Cycle 8 Pass 1 IDiag 3: E= 0.298711058402148E-01 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 7.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298711058402148E-01 IErMin= 8 ErrMin= 7.36D-08 ErrMax= 7.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-02 0.546D-02-0.862D-02 0.206D-01-0.510D-01 0.166D+00 Coeff-Com: -0.563D+00 0.143D+01 Coeff: -0.235D-02 0.546D-02-0.862D-02 0.206D-01-0.510D-01 0.166D+00 Coeff: -0.563D+00 0.143D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=5.28D-08 MaxDP=4.38D-07 DE=-2.08D-11 OVMax= 3.80D-07 Cycle 9 Pass 1 IDiag 3: E= 0.298711058385379E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.298711058385379E-01 IErMin= 9 ErrMin= 3.60D-08 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-14 BMatP= 2.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-03-0.209D-02 0.331D-02-0.812D-02 0.213D-01-0.799D-01 Coeff-Com: 0.338D+00-0.137D+01 0.210D+01 Coeff: 0.899D-03-0.209D-02 0.331D-02-0.812D-02 0.213D-01-0.799D-01 Coeff: 0.338D+00-0.137D+01 0.210D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.96D-08 MaxDP=3.59D-07 DE=-1.68D-12 OVMax= 3.35D-07 Cycle 10 Pass 1 IDiag 3: E= 0.298711058382537E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.27D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.298711058382537E-01 IErMin=10 ErrMin= 6.27D-09 ErrMax= 6.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-15 BMatP= 5.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-03 0.285D-03-0.455D-03 0.119D-02-0.374D-02 0.186D-01 Coeff-Com: -0.997D-01 0.512D+00-0.103D+01 0.160D+01 Coeff: -0.123D-03 0.285D-03-0.455D-03 0.119D-02-0.374D-02 0.186D-01 Coeff: -0.997D-01 0.512D+00-0.103D+01 0.160D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=7.85D-08 DE=-2.84D-13 OVMax= 8.50D-08 Cycle 11 Pass 1 IDiag 3: E= 0.298711058380263E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.92D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.298711058380263E-01 IErMin=11 ErrMin= 1.92D-09 ErrMax= 1.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-16 BMatP= 3.34D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-05-0.206D-04 0.341D-04-0.122D-03 0.656D-03-0.484D-02 Coeff-Com: 0.308D-01-0.177D+00 0.389D+00-0.791D+00 0.155D+01 Coeff: 0.895D-05-0.206D-04 0.341D-04-0.122D-03 0.656D-03-0.484D-02 Coeff: 0.308D-01-0.177D+00 0.389D+00-0.791D+00 0.155D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.76D-09 MaxDP=1.61D-08 DE=-2.27D-13 OVMax= 1.43D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298711058380E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0006 KE=-5.058840961237D+01 PE=-2.029310537078D+02 EE= 1.162532478633D+02 Leave Link 502 at Thu Oct 1 10:36:52 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 10:36:52 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 10:36:52 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 10:36:52 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.07334301D-02 2.48714656D-01-4.06752177D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111661 -0.000003826 -0.000006248 2 1 0.000031834 0.000021679 0.000031905 3 1 0.000039407 -0.000010111 -0.000023687 4 6 0.000035967 0.000041382 -0.000036912 5 1 0.000044238 -0.000014156 0.000006300 6 6 -0.000089824 0.000063843 0.000131556 7 1 -0.000001406 -0.000058247 -0.000078917 8 1 0.000071329 -0.000035374 -0.000012584 9 6 0.000001970 0.000004666 0.000083482 10 1 -0.000000214 0.000006111 -0.000043822 11 1 -0.000051797 -0.000007282 -0.000030482 12 6 -0.000001194 0.000024582 0.000010007 13 1 -0.000020188 0.000003188 -0.000045371 14 6 0.000105085 -0.000065020 0.000043933 15 1 -0.000036160 0.000011509 0.000003950 16 1 -0.000017388 0.000017055 -0.000033109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131556 RMS 0.000046887 Leave Link 716 at Thu Oct 1 10:36:52 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 0.000067646 RMS 0.000028409 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28409D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.97D-06 DEPred=-1.59D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 1.8392D+00 2.7908D-01 Trust test= 1.24D+00 RLast= 9.30D-02 DXMaxT set to 1.09D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00033 0.00215 0.01745 0.01762 Eigenvalues --- 0.03190 0.03193 0.03211 0.03290 0.03930 Eigenvalues --- 0.03981 0.05224 0.05501 0.09353 0.09877 Eigenvalues --- 0.12749 0.12932 0.14404 0.15991 0.15999 Eigenvalues --- 0.16001 0.16022 0.16512 0.21530 0.21649 Eigenvalues --- 0.22029 0.22351 0.30160 0.32420 0.33914 Eigenvalues --- 0.35062 0.35350 0.35513 0.36238 0.36532 Eigenvalues --- 0.36649 0.36747 0.36792 0.36920 0.41267 Eigenvalues --- 0.63239 0.85643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.23807174D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.97D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5163069908D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.12D-09 Info= 0 Equed=N FErr= 5.33D-09 BErr= 1.06D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.25D-09 Info= 0 Equed=N FErr= 2.92D-09 BErr= 8.76D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.83D-09 Info= 0 Equed=N FErr= 2.33D-09 BErr= 8.63D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.53D-09 Info= 0 Equed=N FErr= 2.11D-09 BErr= 3.90D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.03D-08 Info= 0 Equed=N FErr= 9.11D-10 BErr= 1.51D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.50D-08 Info= 0 Equed=N FErr= 2.16D-10 BErr= 5.77D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.02D-07 Info= 0 Equed=N FErr= 4.50D-11 BErr= 8.04D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73405 -1.15781 -0.18283 0.60659 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01126369 RMS(Int)= 0.00007070 Iteration 2 RMS(Cart)= 0.00010255 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ITry= 1 IFail=0 DXMaxC= 5.44D-02 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03962 0.00000 0.00007 -0.00004 0.00003 2.03965 R2 2.04054 -0.00001 -0.00002 -0.00000 -0.00002 2.04052 R3 2.51634 0.00004 0.00002 0.00001 0.00003 2.51637 R4 2.06448 0.00004 0.00007 0.00005 0.00012 2.06461 R5 2.83647 -0.00005 0.00000 -0.00000 0.00000 2.83647 R6 2.09977 0.00005 -0.00008 0.00019 0.00011 2.09988 R7 2.09729 -0.00007 -0.00048 0.00008 -0.00041 2.09688 R8 2.90229 -0.00002 0.00007 0.00025 0.00032 2.90261 R9 2.10038 -0.00000 -0.00034 0.00020 -0.00014 2.10024 R10 2.09738 -0.00002 -0.00014 0.00006 -0.00009 2.09729 R11 2.83602 0.00004 -0.00003 0.00019 0.00016 2.83617 R12 2.06311 0.00005 0.00002 0.00009 0.00011 2.06322 R13 2.51630 0.00006 0.00010 0.00001 0.00011 2.51641 R14 2.04032 -0.00000 0.00003 -0.00004 -0.00000 2.04032 R15 2.04063 0.00000 -0.00004 0.00001 -0.00002 2.04061 A1 1.96837 0.00005 0.00010 0.00031 0.00040 1.96877 A2 2.16546 -0.00002 -0.00005 -0.00015 -0.00020 2.16526 A3 2.14936 -0.00003 -0.00005 -0.00016 -0.00020 2.14916 A4 2.12277 0.00003 0.00015 0.00007 0.00023 2.12300 A5 2.15486 0.00000 0.00052 -0.00006 0.00047 2.15533 A6 2.00548 -0.00003 -0.00068 -0.00002 -0.00070 2.00478 A7 1.90027 -0.00006 -0.00048 -0.00036 -0.00083 1.89944 A8 1.93097 0.00005 0.00107 0.00010 0.00116 1.93213 A9 1.96391 -0.00000 -0.00113 0.00020 -0.00093 1.96299 A10 1.83617 0.00003 0.00020 0.00030 0.00050 1.83668 A11 1.92318 0.00003 0.00037 -0.00012 0.00025 1.92343 A12 1.90509 -0.00004 0.00007 -0.00012 -0.00005 1.90504 A13 1.90953 -0.00001 0.00012 -0.00021 -0.00009 1.90944 A14 1.91076 -0.00004 -0.00018 -0.00025 -0.00043 1.91033 A15 1.96910 0.00001 -0.00025 0.00032 0.00006 1.96917 A16 1.83716 0.00003 0.00017 0.00030 0.00047 1.83762 A17 1.89535 -0.00002 0.00014 -0.00023 -0.00009 1.89527 A18 1.93707 0.00003 0.00003 0.00007 0.00011 1.93717 A19 2.00585 -0.00002 0.00005 -0.00004 0.00001 2.00586 A20 2.15647 0.00003 0.00005 0.00003 0.00008 2.15655 A21 2.12078 -0.00001 -0.00010 0.00001 -0.00009 2.12069 A22 2.16422 -0.00002 -0.00005 -0.00015 -0.00020 2.16402 A23 2.15048 -0.00003 -0.00006 -0.00015 -0.00021 2.15027 A24 1.96848 0.00005 0.00011 0.00031 0.00041 1.96889 D1 3.13921 -0.00003 -0.00036 -0.00053 -0.00088 3.13833 D2 -0.01614 -0.00003 -0.00052 -0.00042 -0.00094 -0.01708 D3 -0.00207 -0.00001 -0.00011 -0.00056 -0.00067 -0.00274 D4 3.12577 -0.00002 -0.00027 -0.00046 -0.00073 3.12504 D5 -1.52838 -0.00001 -0.02286 -0.00042 -0.02328 -1.55166 D6 0.48133 0.00001 -0.02231 -0.00020 -0.02251 0.45882 D7 2.61751 -0.00001 -0.02224 -0.00014 -0.02238 2.59512 D8 1.60030 -0.00002 -0.02301 -0.00032 -0.02333 1.57697 D9 -2.67317 0.00001 -0.02245 -0.00010 -0.02256 -2.69573 D10 -0.53700 -0.00001 -0.02239 -0.00004 -0.02243 -0.55943 D11 -2.98001 -0.00004 0.00381 -0.00088 0.00293 -2.97708 D12 -0.97507 -0.00003 0.00398 -0.00078 0.00320 -0.97187 D13 1.19129 -0.00002 0.00371 -0.00065 0.00306 1.19435 D14 1.17884 0.00002 0.00493 -0.00047 0.00446 1.18330 D15 -3.09940 0.00003 0.00510 -0.00037 0.00473 -3.09467 D16 -0.93304 0.00004 0.00483 -0.00024 0.00459 -0.92845 D17 -0.82931 -0.00001 0.00445 -0.00070 0.00375 -0.82556 D18 1.17563 -0.00000 0.00462 -0.00060 0.00402 1.17965 D19 -2.94120 0.00001 0.00435 -0.00047 0.00388 -2.93731 D20 0.63859 0.00000 -0.00215 -0.00012 -0.00227 0.63632 D21 -2.51697 0.00000 -0.00228 0.00003 -0.00226 -2.51922 D22 -1.48135 0.00001 -0.00223 0.00010 -0.00213 -1.48348 D23 1.64628 0.00002 -0.00237 0.00024 -0.00212 1.64416 D24 2.79041 -0.00002 -0.00254 -0.00016 -0.00270 2.78771 D25 -0.36514 -0.00002 -0.00268 -0.00002 -0.00269 -0.36784 D26 0.01993 0.00001 0.00009 0.00014 0.00023 0.02016 D27 -3.12178 -0.00000 -0.00007 0.00004 -0.00003 -3.12181 D28 -3.13651 0.00001 -0.00005 0.00029 0.00024 -3.13627 D29 0.00496 0.00000 -0.00021 0.00019 -0.00002 0.00494 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.054388 0.001800 NO RMS Displacement 0.011264 0.001200 NO Predicted change in Energy=-2.934208D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:52 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 -2.758143 -0.542517 -0.051019 2 1 0 -3.429555 0.288316 0.103559 3 1 0 -3.272057 -1.490267 -0.111231 4 6 0 -1.436124 -0.423300 -0.156993 5 1 0 -0.792734 -1.292886 -0.310351 6 6 0 -0.715494 0.891934 -0.095037 7 1 0 -0.653457 1.315554 -1.120453 8 1 0 -1.298906 1.631660 0.491218 9 6 0 0.689702 0.763426 0.511755 10 1 0 1.108495 1.777140 0.691224 11 1 0 0.617571 0.294744 1.515188 12 6 0 1.637258 0.003447 -0.369770 13 1 0 1.508041 0.175226 -1.440211 14 6 0 2.582463 -0.811186 0.095197 15 1 0 2.742633 -1.013607 1.143578 16 1 0 3.272724 -1.341573 -0.543783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079338 0.000000 3 H 1.079798 1.798415 0.000000 4 C 1.331608 2.132616 2.123950 0.000000 5 H 2.119703 3.102313 2.495125 1.092543 0.000000 6 C 2.496398 2.787458 3.494447 1.500995 2.196762 7 H 3.004301 3.203146 3.968404 2.136454 2.734891 8 H 2.674030 2.548434 3.742018 2.159135 3.074360 9 C 3.729589 4.166609 4.600302 2.524812 2.664938 10 H 4.569751 4.812052 5.523506 3.469365 3.747384 11 H 3.814375 4.286253 4.578287 2.743982 2.800379 12 C 4.440634 5.096840 5.138034 3.110154 2.754791 13 H 4.543714 5.174540 5.233488 3.266954 2.953896 14 C 5.349358 6.111737 5.897387 4.045132 3.433432 15 H 5.648675 6.393164 6.162650 4.416102 3.832848 16 H 6.103496 6.927924 6.560745 4.813115 4.072445 6 7 8 9 10 6 C 0.000000 7 H 1.111208 0.000000 8 H 1.109621 1.764656 0.000000 9 C 1.535996 2.184725 2.169979 0.000000 10 H 2.174565 2.568990 2.420072 1.111401 0.000000 11 H 2.174056 3.099060 2.551223 1.109840 1.765622 12 C 2.529887 2.744545 3.466040 1.500839 2.133374 13 H 2.695787 2.464684 3.705478 2.196776 2.696067 14 C 3.716628 4.058572 4.603189 2.497092 3.037641 15 H 4.138102 4.699389 4.874120 2.787754 3.265471 16 H 4.593017 4.775748 5.550778 3.495309 3.991929 11 12 13 14 15 11 H 0.000000 12 C 2.162795 0.000000 13 H 3.088949 1.091809 0.000000 14 C 2.664631 1.331628 2.117751 0.000000 15 H 2.523047 2.132246 3.100565 1.079690 0.000000 16 H 3.737209 2.124643 2.493666 1.079845 1.798817 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= 5.14D-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 -2.740546 -0.591997 0.104198 2 1 0 -3.427956 0.238852 0.150323 3 1 0 -3.232713 -1.548212 0.201090 4 6 0 -1.424686 -0.463337 -0.054350 5 1 0 -0.764317 -1.332873 -0.092683 6 6 0 -0.734754 0.860536 -0.210363 7 1 0 -0.707375 1.125778 -1.289103 8 1 0 -1.321746 1.668251 0.273678 9 6 0 0.687172 0.853578 0.370467 10 1 0 1.085517 1.891050 0.384101 11 1 0 0.650269 0.540278 1.434528 12 6 0 1.631563 -0.011313 -0.412224 13 1 0 1.472808 -0.005650 -1.492415 14 6 0 2.606956 -0.727129 0.144058 15 1 0 2.796862 -0.765777 1.206213 16 1 0 3.294427 -1.333731 -0.426453 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7230839 1.6814431 1.5160109 Leave Link 202 at Thu Oct 1 10:36:52 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= 102.185035522 ECS= 2.824889678 EG= 0.286687938 EHC= 0.000481225 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.297094364 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.2960379012 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 10:36:52 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 10:36:52 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 10:36:52 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_gauche3.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001170 0.000238 -0.000129 Ang= -0.14 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:52 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= 0.301654647761040E-01 DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.301654647761040E-01 IErMin= 1 ErrMin= 1.72D-03 ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-05 BMatP= 4.50D-05 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-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=4.47D-04 MaxDP=5.57D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.299524404851752E-01 Delta-E= -0.000213024291 Rises=F Damp=F DIIS: error= 8.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.299524404851752E-01 IErMin= 2 ErrMin= 8.92D-04 ErrMax= 8.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 4.50D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.92D-03 Coeff-Com: -0.904D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.896D+00 0.190D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.50D-04 MaxDP=5.53D-03 DE=-2.13D-04 OVMax= 3.79D-03 Cycle 3 Pass 1 IDiag 3: E= 0.298724888970980E-01 Delta-E= -0.000079951588 Rises=F Damp=F DIIS: error= 9.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.298724888970980E-01 IErMin= 3 ErrMin= 9.61D-05 ErrMax= 9.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 1.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D+00-0.116D+01 0.165D+01 Coeff: 0.514D+00-0.116D+01 0.165D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.83D-05 MaxDP=7.48D-04 DE=-8.00D-05 OVMax= 7.63D-04 Cycle 4 Pass 1 IDiag 3: E= 0.298703550473363E-01 Delta-E= -0.000002133850 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298703550473363E-01 IErMin= 4 ErrMin= 1.57D-05 ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-09 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D+00 0.533D+00-0.831D+00 0.153D+01 Coeff: -0.234D+00 0.533D+00-0.831D+00 0.153D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=1.07D-04 DE=-2.13D-06 OVMax= 1.45D-04 Cycle 5 Pass 1 IDiag 3: E= 0.298702874817423E-01 Delta-E= -0.000000067566 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298702874817423E-01 IErMin= 5 ErrMin= 4.94D-06 ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 9.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00-0.232D+00 0.364D+00-0.844D+00 0.161D+01 Coeff: 0.102D+00-0.232D+00 0.364D+00-0.844D+00 0.161D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.93D-06 MaxDP=3.65D-05 DE=-6.76D-08 OVMax= 4.75D-05 Cycle 6 Pass 1 IDiag 3: E= 0.298702820115579E-01 Delta-E= -0.000000005470 Rises=F Damp=F DIIS: error= 9.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298702820115579E-01 IErMin= 6 ErrMin= 9.31D-07 ErrMax= 9.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.829D-01-0.130D+00 0.313D+00-0.738D+00 0.151D+01 Coeff: -0.364D-01 0.829D-01-0.130D+00 0.313D+00-0.738D+00 0.151D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=8.01D-07 MaxDP=7.57D-06 DE=-5.47D-09 OVMax= 8.38D-06 Cycle 7 Pass 1 IDiag 3: E= 0.298702817810579E-01 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298702817810579E-01 IErMin= 7 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-01-0.264D-01 0.413D-01-0.101D+00 0.258D+00-0.690D+00 Coeff-Com: 0.151D+01 Coeff: 0.116D-01-0.264D-01 0.413D-01-0.101D+00 0.258D+00-0.690D+00 Coeff: 0.151D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=1.17D-06 DE=-2.31D-10 OVMax= 1.15D-06 Cycle 8 Pass 1 IDiag 3: E= 0.298702817721050E-01 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298702817721050E-01 IErMin= 8 ErrMin= 2.60D-08 ErrMax= 2.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 1.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.662D-02-0.104D-01 0.256D-01-0.666D-01 0.189D+00 Coeff-Com: -0.505D+00 0.136D+01 Coeff: -0.291D-02 0.662D-02-0.104D-01 0.256D-01-0.666D-01 0.189D+00 Coeff: -0.505D+00 0.136D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.76D-07 DE=-8.95D-12 OVMax= 1.42D-07 Cycle 9 Pass 1 IDiag 3: E= 0.298702817716787E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.298702817716787E-01 IErMin= 9 ErrMin= 1.45D-08 ErrMax= 1.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-15 BMatP= 5.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.256D-02 0.402D-02-0.998D-02 0.265D-01-0.797D-01 Coeff-Com: 0.243D+00-0.988D+00 0.181D+01 Coeff: 0.112D-02-0.256D-02 0.402D-02-0.998D-02 0.265D-01-0.797D-01 Coeff: 0.243D+00-0.988D+00 0.181D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=1.33D-07 DE=-4.26D-13 OVMax= 1.13D-07 Cycle 10 Pass 1 IDiag 3: E= 0.298702817717071E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.39D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.298702817716787E-01 IErMin=10 ErrMin= 5.39D-09 ErrMax= 5.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-15 BMatP= 9.41D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-03 0.603D-03-0.950D-03 0.238D-02-0.659D-02 0.216D-01 Coeff-Com: -0.754D-01 0.406D+00-0.116D+01 0.182D+01 Coeff: -0.265D-03 0.603D-03-0.950D-03 0.238D-02-0.659D-02 0.216D-01 Coeff: -0.754D-01 0.406D+00-0.116D+01 0.182D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.73D-09 MaxDP=6.71D-08 DE= 2.84D-14 OVMax= 5.41D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298702817717E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0006 KE=-5.058796137128D+01 PE=-2.029316437028D+02 EE= 1.162534374547D+02 Leave Link 502 at Thu Oct 1 10:36:52 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 10:36:53 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 10:36:53 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 10:36:53 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.03094958D-02 2.47486650D-01-4.17219611D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022373 0.000008886 -0.000000457 2 1 0.000016844 0.000003703 0.000011996 3 1 0.000014198 -0.000005941 -0.000011172 4 6 0.000000027 0.000022843 -0.000014637 5 1 0.000014209 0.000000244 0.000009676 6 6 0.000011805 -0.000014143 0.000066049 7 1 0.000008583 -0.000010158 -0.000036876 8 1 0.000019754 -0.000009728 0.000009013 9 6 -0.000030345 -0.000034329 -0.000028956 10 1 0.000009650 0.000023033 -0.000022394 11 1 -0.000019411 -0.000006434 -0.000009026 12 6 -0.000006483 0.000006809 0.000037219 13 1 -0.000009719 0.000006185 -0.000009598 14 6 0.000011469 -0.000006115 0.000015507 15 1 -0.000015281 0.000004908 -0.000002606 16 1 -0.000002927 0.000010237 -0.000013738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066049 RMS 0.000018516 Leave Link 716 at Thu Oct 1 10:36:53 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 0.000071308 RMS 0.000014922 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14922D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -8.24D-07 DEPred=-2.93D-07 R= 2.81D+00 Trust test= 2.81D+00 RLast= 5.73D-02 DXMaxT set to 1.09D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00031 0.00217 0.01748 0.01759 Eigenvalues --- 0.03071 0.03194 0.03200 0.03280 0.03933 Eigenvalues --- 0.03952 0.04938 0.05364 0.09357 0.09806 Eigenvalues --- 0.12160 0.12908 0.13668 0.15989 0.15998 Eigenvalues --- 0.16001 0.16008 0.16236 0.21572 0.21684 Eigenvalues --- 0.21962 0.22333 0.30726 0.32399 0.33934 Eigenvalues --- 0.34687 0.35268 0.35521 0.36260 0.36507 Eigenvalues --- 0.36648 0.36760 0.36792 0.36928 0.40222 Eigenvalues --- 0.63155 0.85481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.15311369D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.24D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1363749806D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.07D-09 Info= 0 Equed=N FErr= 2.88D-09 BErr= 8.94D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.57D-09 Info= 0 Equed=N FErr= 2.20D-09 BErr= 8.74D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.01D-09 Info= 0 Equed=N FErr= 2.02D-09 BErr= 5.31D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.91D-09 Info= 0 Equed=N FErr= 7.55D-10 BErr= 1.05D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.63D-08 Info= 0 Equed=N FErr= 3.59D-10 BErr= 9.81D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.87D-08 Info= 0 Equed=N FErr= 5.21D-11 BErr= 6.10D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 9.81D-08 Info= 0 Equed=N FErr= 9.26D-12 BErr= 6.68D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.54D-04 Info= 0 Equed=N FErr= 2.73D-15 BErr= 2.49D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23030 -0.28707 0.05677 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00240535 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.12D-02 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03965 -0.00001 0.00000 -0.00002 -0.00001 2.03964 R2 2.04052 -0.00000 -0.00001 0.00000 -0.00000 2.04052 R3 2.51637 -0.00001 0.00001 -0.00001 -0.00000 2.51637 R4 2.06461 0.00001 0.00003 0.00000 0.00003 2.06464 R5 2.83647 -0.00004 0.00000 -0.00005 -0.00005 2.83642 R6 2.09988 0.00003 0.00004 0.00007 0.00011 2.09999 R7 2.09688 -0.00001 -0.00009 -0.00000 -0.00009 2.09679 R8 2.90261 -0.00007 0.00009 -0.00022 -0.00013 2.90248 R9 2.10024 0.00002 -0.00003 0.00007 0.00004 2.10028 R10 2.09729 -0.00000 -0.00003 -0.00000 -0.00003 2.09727 R11 2.83617 -0.00004 0.00004 -0.00018 -0.00013 2.83604 R12 2.06322 0.00001 0.00003 0.00000 0.00004 2.06326 R13 2.51641 -0.00001 0.00002 -0.00003 -0.00001 2.51640 R14 2.04032 -0.00001 -0.00000 -0.00001 -0.00002 2.04030 R15 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 A1 1.96877 0.00002 0.00012 0.00007 0.00019 1.96896 A2 2.16526 -0.00001 -0.00006 -0.00003 -0.00009 2.16517 A3 2.14916 -0.00001 -0.00006 -0.00004 -0.00010 2.14906 A4 2.12300 0.00001 0.00006 0.00003 0.00009 2.12309 A5 2.15533 -0.00000 0.00008 0.00001 0.00009 2.15542 A6 2.00478 -0.00001 -0.00014 -0.00004 -0.00018 2.00460 A7 1.89944 -0.00001 -0.00021 -0.00001 -0.00023 1.89921 A8 1.93213 0.00001 0.00024 0.00004 0.00028 1.93242 A9 1.96299 0.00000 -0.00017 0.00000 -0.00017 1.96282 A10 1.83668 0.00001 0.00015 0.00010 0.00025 1.83692 A11 1.92343 0.00000 0.00004 -0.00005 -0.00001 1.92342 A12 1.90504 -0.00002 -0.00003 -0.00007 -0.00010 1.90494 A13 1.90944 -0.00001 -0.00003 -0.00004 -0.00007 1.90937 A14 1.91033 -0.00002 -0.00010 -0.00004 -0.00014 1.91019 A15 1.96917 0.00001 -0.00004 0.00004 -0.00000 1.96917 A16 1.83762 0.00002 0.00014 0.00013 0.00027 1.83789 A17 1.89527 -0.00001 -0.00003 -0.00011 -0.00014 1.89513 A18 1.93717 0.00001 0.00007 0.00002 0.00009 1.93726 A19 2.00586 -0.00001 -0.00005 -0.00006 -0.00010 2.00576 A20 2.15655 0.00000 0.00005 -0.00000 0.00005 2.15660 A21 2.12069 0.00001 -0.00001 0.00006 0.00005 2.12074 A22 2.16402 -0.00001 -0.00006 -0.00003 -0.00008 2.16394 A23 2.15027 -0.00001 -0.00006 -0.00005 -0.00011 2.15017 A24 1.96889 0.00002 0.00012 0.00007 0.00019 1.96908 D1 3.13833 -0.00001 -0.00022 -0.00020 -0.00042 3.13791 D2 -0.01708 -0.00001 -0.00025 -0.00014 -0.00039 -0.01746 D3 -0.00274 -0.00001 -0.00018 -0.00022 -0.00039 -0.00313 D4 3.12504 -0.00001 -0.00021 -0.00016 -0.00036 3.12468 D5 -1.55166 -0.00001 -0.00430 -0.00020 -0.00451 -1.55617 D6 0.45882 0.00001 -0.00412 -0.00007 -0.00418 0.45464 D7 2.59512 -0.00000 -0.00409 -0.00013 -0.00423 2.59090 D8 1.57697 -0.00001 -0.00433 -0.00015 -0.00448 1.57250 D9 -2.69573 0.00001 -0.00414 -0.00001 -0.00415 -2.69988 D10 -0.55943 -0.00000 -0.00412 -0.00008 -0.00420 -0.56363 D11 -2.97708 -0.00001 0.00045 -0.00054 -0.00009 -2.97717 D12 -0.97187 -0.00001 0.00055 -0.00043 0.00012 -0.97175 D13 1.19435 -0.00000 0.00054 -0.00041 0.00013 1.19449 D14 1.18330 0.00000 0.00082 -0.00049 0.00033 1.18363 D15 -3.09467 0.00001 0.00091 -0.00038 0.00053 -3.09414 D16 -0.92845 0.00001 0.00090 -0.00035 0.00054 -0.92790 D17 -0.82556 -0.00001 0.00063 -0.00055 0.00009 -0.82547 D18 1.17965 -0.00000 0.00073 -0.00043 0.00029 1.17994 D19 -2.93731 0.00000 0.00072 -0.00041 0.00031 -2.93701 D20 0.63632 0.00000 0.00131 0.00010 0.00141 0.63773 D21 -2.51922 0.00000 0.00135 -0.00013 0.00122 -2.51801 D22 -1.48348 0.00001 0.00139 0.00020 0.00159 -1.48189 D23 1.64416 0.00001 0.00143 -0.00003 0.00140 1.64555 D24 2.78771 -0.00001 0.00120 0.00009 0.00129 2.78900 D25 -0.36784 -0.00001 0.00124 -0.00014 0.00110 -0.36674 D26 0.02016 0.00001 0.00004 0.00018 0.00022 0.02038 D27 -3.12181 0.00001 -0.00001 0.00032 0.00030 -3.12151 D28 -3.13627 0.00000 0.00007 -0.00006 0.00001 -3.13626 D29 0.00494 0.00000 0.00002 0.00007 0.00010 0.00503 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.011165 0.001800 NO RMS Displacement 0.002406 0.001200 NO Predicted change in Energy=-5.715851D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:53 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 -2.757444 -0.543002 -0.049070 2 1 0 -3.428602 0.287280 0.109468 3 1 0 -3.271102 -1.490847 -0.109939 4 6 0 -1.435793 -0.423057 -0.158748 5 1 0 -0.792433 -1.292048 -0.315692 6 6 0 -0.715384 0.892250 -0.096394 7 1 0 -0.652531 1.315468 -1.121989 8 1 0 -1.299040 1.632124 0.489340 9 6 0 0.689294 0.763727 0.511417 10 1 0 1.107964 1.777483 0.691063 11 1 0 0.616263 0.294955 1.514727 12 6 0 1.637489 0.003891 -0.369425 13 1 0 1.509895 0.176901 -1.439882 14 6 0 2.581510 -0.811806 0.096066 15 1 0 2.739951 -1.015370 1.144479 16 1 0 3.272380 -1.341837 -0.542551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079331 0.000000 3 H 1.079797 1.798522 0.000000 4 C 1.331607 2.132559 2.123892 0.000000 5 H 2.119770 3.102326 2.495126 1.092561 0.000000 6 C 2.496437 2.787458 3.494429 1.500970 2.196631 7 H 3.005949 3.206280 3.969455 2.136306 2.732916 8 H 2.673574 2.547145 3.741806 2.159280 3.074981 9 C 3.728497 4.164809 4.599340 2.524594 2.665678 10 H 4.568788 4.810342 5.522663 3.469187 3.747945 11 H 3.811762 4.282026 4.576050 2.743537 2.802399 12 C 4.440400 5.096560 5.137688 3.109940 2.754427 13 H 4.545635 5.177009 5.235272 3.267772 2.953359 14 C 5.347686 6.109797 5.895473 4.044104 3.432735 15 H 5.645267 6.388990 6.158929 4.414304 3.832283 16 H 6.102495 6.926927 6.559461 4.812313 4.071444 6 7 8 9 10 6 C 0.000000 7 H 1.111265 0.000000 8 H 1.109572 1.764831 0.000000 9 C 1.535927 2.184703 2.169809 0.000000 10 H 2.174470 2.569038 2.419811 1.111422 0.000000 11 H 2.173880 3.098961 2.551044 1.109825 1.765809 12 C 2.529770 2.744226 3.465807 1.500768 2.133228 13 H 2.696025 2.464442 3.705359 2.196661 2.695244 14 C 3.716229 4.058074 4.602838 2.497058 3.038055 15 H 4.137405 4.698789 4.873590 2.787678 3.266344 16 H 4.592654 4.775138 5.550417 3.495223 3.992075 11 12 13 14 15 11 H 0.000000 12 C 2.162786 0.000000 13 H 3.089049 1.091830 0.000000 14 C 2.664529 1.331622 2.117790 0.000000 15 H 2.522714 2.132187 3.100560 1.079682 0.000000 16 H 3.737170 2.124577 2.493617 1.079846 1.798925 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= 1.61D-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 -2.739794 -0.592332 0.105272 2 1 0 -3.426856 0.238511 0.156262 3 1 0 -3.231718 -1.548849 0.200388 4 6 0 -1.424393 -0.463322 -0.056761 5 1 0 -0.764141 -1.332756 -0.099650 6 6 0 -0.734672 0.860862 -0.210815 7 1 0 -0.706368 1.126921 -1.289389 8 1 0 -1.321979 1.668084 0.273556 9 6 0 0.686704 0.853385 0.371170 10 1 0 1.084917 1.890911 0.386193 11 1 0 0.648801 0.538750 1.434786 12 6 0 1.631832 -0.010350 -0.411774 13 1 0 1.474775 -0.002214 -1.492217 14 6 0 2.606033 -0.727785 0.144498 15 1 0 2.794135 -0.768798 1.206877 16 1 0 3.294174 -1.333314 -0.426345 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7167794 1.6821543 1.5165664 Leave Link 202 at Thu Oct 1 10:36:53 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= 102.189643428 ECS= 2.824972667 EG= 0.286705620 EHC= 0.000481236 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.301802951 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3007464885 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 10:36:53 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 10:36:53 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 10:36:53 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_gauche3.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000422 0.000066 -0.000009 Ang= -0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:53 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= 0.298836079995795E-01 DIIS: error= 3.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.298836079995795E-01 IErMin= 1 ErrMin= 3.42D-04 ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 2.01D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.52D-05 MaxDP=1.10D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.298739993509116E-01 Delta-E= -0.000009608649 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.298739993509116E-01 IErMin= 2 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 2.01D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: -0.921D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.919D+00 0.192D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=9.77D-05 MaxDP=1.10D-03 DE=-9.61D-06 OVMax= 8.00D-04 Cycle 3 Pass 1 IDiag 3: E= 0.298703119205470E-01 Delta-E= -0.000003687430 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.298703119205470E-01 IErMin= 3 ErrMin= 1.82D-05 ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 5.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D+00-0.119D+01 0.166D+01 Coeff: 0.536D+00-0.119D+01 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=1.38D-04 DE=-3.69D-06 OVMax= 1.56D-04 Cycle 4 Pass 1 IDiag 3: E= 0.298702186987043E-01 Delta-E= -0.000000093222 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298702186987043E-01 IErMin= 4 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D+00 0.586D+00-0.877D+00 0.155D+01 Coeff: -0.262D+00 0.586D+00-0.877D+00 0.155D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.50D-06 MaxDP=2.05D-05 DE=-9.32D-08 OVMax= 3.17D-05 Cycle 5 Pass 1 IDiag 3: E= 0.298702159947197E-01 Delta-E= -0.000000002704 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298702159947197E-01 IErMin= 5 ErrMin= 9.17D-07 ErrMax= 9.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-11 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D+00-0.270D+00 0.408D+00-0.910D+00 0.165D+01 Coeff: 0.121D+00-0.270D+00 0.408D+00-0.910D+00 0.165D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=7.22D-06 DE=-2.70D-09 OVMax= 1.03D-05 Cycle 6 Pass 1 IDiag 3: E= 0.298702157632249E-01 Delta-E= -0.000000000231 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298702157632249E-01 IErMin= 6 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 2.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-01 0.107D+00-0.161D+00 0.369D+00-0.784D+00 0.152D+01 Coeff: -0.477D-01 0.107D+00-0.161D+00 0.369D+00-0.784D+00 0.152D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.21D-06 DE=-2.31D-10 OVMax= 1.34D-06 Cycle 7 Pass 1 IDiag 3: E= 0.298702157556647E-01 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298702157556647E-01 IErMin= 7 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01-0.366D-01 0.554D-01-0.127D+00 0.280D+00-0.669D+00 Coeff-Com: 0.148D+01 Coeff: 0.164D-01-0.366D-01 0.554D-01-0.127D+00 0.280D+00-0.669D+00 Coeff: 0.148D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.52D-07 DE=-7.56D-12 OVMax= 1.95D-07 Cycle 8 Pass 1 IDiag 3: E= 0.298702157553805E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.23D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298702157553805E-01 IErMin= 8 ErrMin= 8.23D-09 ErrMax= 8.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-15 BMatP= 4.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-02 0.158D-01-0.239D-01 0.549D-01-0.121D+00 0.297D+00 Coeff-Com: -0.777D+00 0.156D+01 Coeff: -0.704D-02 0.158D-01-0.239D-01 0.549D-01-0.121D+00 0.297D+00 Coeff: -0.777D+00 0.156D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=5.81D-08 DE=-2.84D-13 OVMax= 4.36D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298702157554E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 1.0006 KE=-5.058796970719D+01 PE=-2.029409679544D+02 EE= 1.162580613888D+02 Leave Link 502 at Thu Oct 1 10:36:53 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 10:36:53 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 10:36:53 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 10:36:54 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.04379657D-02 2.47479766D-01-4.19727548D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000999 0.000004747 -0.000001846 2 1 0.000005048 -0.000000241 0.000003502 3 1 0.000003502 -0.000002100 -0.000001892 4 6 -0.000008981 0.000006651 -0.000006998 5 1 0.000002221 0.000000225 0.000004283 6 6 -0.000005267 -0.000007686 0.000015182 7 1 -0.000000449 0.000000316 -0.000011093 8 1 -0.000003878 0.000000327 0.000004011 9 6 -0.000016281 -0.000011610 -0.000002277 10 1 0.000008292 0.000016823 -0.000002395 11 1 -0.000004336 -0.000000832 0.000005827 12 6 0.000018732 0.000001430 0.000000040 13 1 -0.000003284 -0.000002953 -0.000006022 14 6 0.000012627 -0.000002019 0.000004711 15 1 -0.000005845 -0.000002440 -0.000001333 16 1 -0.000001102 -0.000000638 -0.000003701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018732 RMS 0.000006803 Leave Link 716 at Thu Oct 1 10:36:54 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 0.000020401 RMS 0.000005365 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53653D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -6.60D-08 DEPred=-5.72D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.11D-02 DXMaxT set to 1.09D+00 ITU= 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00030 0.00211 0.01752 0.01799 Eigenvalues --- 0.02769 0.03193 0.03207 0.03327 0.03907 Eigenvalues --- 0.03942 0.04767 0.05347 0.09391 0.09738 Eigenvalues --- 0.11802 0.12884 0.13417 0.15971 0.15992 Eigenvalues --- 0.16002 0.16002 0.16128 0.21475 0.21655 Eigenvalues --- 0.21887 0.22174 0.30539 0.32839 0.33974 Eigenvalues --- 0.34747 0.35236 0.35508 0.36302 0.36528 Eigenvalues --- 0.36650 0.36737 0.36797 0.36923 0.41364 Eigenvalues --- 0.63199 0.85435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.65126402D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.60D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4135785700D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.25D-09 Info= 0 Equed=N FErr= 2.43D-09 BErr= 1.67D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.41D-09 Info= 0 Equed=N FErr= 1.13D-09 BErr= 1.31D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.78D-09 Info= 0 Equed=N FErr= 6.65D-10 BErr= 7.69D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.17D-09 Info= 0 Equed=N FErr= 1.93D-10 BErr= 8.85D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.28D-08 Info= 0 Equed=N FErr= 4.28D-11 BErr= 7.00D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 8.89D-08 Info= 0 Equed=N FErr= 1.57D-11 BErr= 6.67D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.21D-07 Info= 0 Equed=N FErr= 2.16D-13 BErr= 5.34D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45486 -0.53552 0.06530 0.01536 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070981 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.56D-03 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03964 -0.00000 -0.00001 -0.00000 -0.00001 2.03963 R2 2.04052 0.00000 0.00000 -0.00000 -0.00000 2.04052 R3 2.51637 -0.00001 -0.00000 -0.00001 -0.00001 2.51637 R4 2.06464 0.00000 0.00001 0.00000 0.00001 2.06465 R5 2.83642 -0.00001 -0.00002 -0.00001 -0.00003 2.83639 R6 2.09999 0.00001 0.00004 0.00001 0.00005 2.10004 R7 2.09679 0.00000 -0.00001 0.00001 0.00001 2.09679 R8 2.90248 0.00001 -0.00008 0.00011 0.00003 2.90252 R9 2.10028 0.00002 0.00003 0.00004 0.00007 2.10035 R10 2.09727 0.00001 -0.00001 0.00002 0.00001 2.09728 R11 2.83604 0.00002 -0.00007 0.00014 0.00007 2.83611 R12 2.06326 0.00001 0.00001 0.00002 0.00003 2.06329 R13 2.51640 0.00001 -0.00001 0.00003 0.00002 2.51642 R14 2.04030 -0.00000 -0.00001 0.00000 -0.00001 2.04030 R15 2.04061 0.00000 0.00000 0.00000 0.00001 2.04062 A1 1.96896 0.00001 0.00006 0.00001 0.00008 1.96904 A2 2.16517 -0.00000 -0.00003 -0.00000 -0.00003 2.16513 A3 2.14906 -0.00000 -0.00003 -0.00001 -0.00004 2.14901 A4 2.12309 0.00000 0.00002 0.00000 0.00003 2.12312 A5 2.15542 -0.00000 -0.00000 -0.00001 -0.00001 2.15541 A6 2.00460 -0.00000 -0.00002 0.00000 -0.00002 2.00458 A7 1.89921 -0.00001 -0.00004 -0.00004 -0.00009 1.89912 A8 1.93242 -0.00000 0.00003 -0.00004 -0.00001 1.93240 A9 1.96282 0.00001 0.00001 0.00004 0.00005 1.96287 A10 1.83692 0.00000 0.00008 -0.00001 0.00007 1.83699 A11 1.92342 -0.00000 -0.00003 0.00002 -0.00001 1.92342 A12 1.90494 -0.00000 -0.00005 0.00004 -0.00001 1.90493 A13 1.90937 -0.00000 -0.00002 -0.00002 -0.00005 1.90933 A14 1.91019 -0.00001 -0.00003 -0.00002 -0.00005 1.91014 A15 1.96917 0.00002 -0.00002 0.00008 0.00006 1.96922 A16 1.83789 0.00000 0.00009 -0.00004 0.00006 1.83795 A17 1.89513 -0.00001 -0.00006 -0.00003 -0.00009 1.89504 A18 1.93726 -0.00000 0.00005 0.00002 0.00007 1.93733 A19 2.00576 -0.00000 -0.00006 0.00001 -0.00005 2.00571 A20 2.15660 0.00001 0.00003 0.00003 0.00006 2.15666 A21 2.12074 -0.00000 0.00003 -0.00004 -0.00001 2.12073 A22 2.16394 -0.00000 -0.00003 -0.00000 -0.00003 2.16391 A23 2.15017 -0.00000 -0.00004 -0.00000 -0.00004 2.15013 A24 1.96908 0.00000 0.00006 0.00000 0.00006 1.96914 D1 3.13791 -0.00000 -0.00012 -0.00009 -0.00021 3.13770 D2 -0.01746 -0.00000 -0.00011 -0.00002 -0.00013 -0.01760 D3 -0.00313 -0.00000 -0.00013 -0.00001 -0.00014 -0.00327 D4 3.12468 -0.00000 -0.00012 0.00006 -0.00005 3.12462 D5 -1.55617 0.00000 0.00011 -0.00002 0.00009 -1.55607 D6 0.45464 -0.00000 0.00020 -0.00009 0.00012 0.45476 D7 2.59090 -0.00000 0.00017 -0.00004 0.00013 2.59103 D8 1.57250 0.00000 0.00013 0.00004 0.00017 1.57266 D9 -2.69988 -0.00000 0.00021 -0.00002 0.00019 -2.69969 D10 -0.56363 0.00000 0.00018 0.00002 0.00021 -0.56342 D11 -2.97717 -0.00000 -0.00034 -0.00009 -0.00043 -2.97759 D12 -0.97175 -0.00000 -0.00025 -0.00016 -0.00041 -0.97216 D13 1.19449 0.00000 -0.00023 -0.00009 -0.00032 1.19417 D14 1.18363 0.00000 -0.00027 -0.00008 -0.00034 1.18328 D15 -3.09414 -0.00000 -0.00019 -0.00014 -0.00033 -3.09447 D16 -0.92790 0.00000 -0.00017 -0.00007 -0.00024 -0.92814 D17 -0.82547 -0.00000 -0.00033 -0.00009 -0.00042 -0.82589 D18 1.17994 -0.00000 -0.00024 -0.00016 -0.00040 1.17954 D19 -2.93701 0.00000 -0.00022 -0.00009 -0.00031 -2.93732 D20 0.63773 -0.00000 0.00132 -0.00014 0.00118 0.63892 D21 -2.51801 0.00000 0.00124 0.00010 0.00134 -2.51667 D22 -1.48189 -0.00000 0.00140 -0.00014 0.00127 -1.48063 D23 1.64555 0.00000 0.00133 0.00010 0.00142 1.64698 D24 2.78900 -0.00000 0.00130 -0.00009 0.00121 2.79021 D25 -0.36674 0.00000 0.00122 0.00015 0.00137 -0.36537 D26 0.02038 0.00000 0.00008 0.00003 0.00011 0.02049 D27 -3.12151 -0.00000 0.00014 -0.00024 -0.00010 -3.12161 D28 -3.13626 0.00001 -0.00001 0.00028 0.00027 -3.13599 D29 0.00503 0.00000 0.00005 0.00001 0.00006 0.00510 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002559 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-7.977007D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:54 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 -2.757144 -0.543313 -0.049005 2 1 0 -3.428438 0.286831 0.109635 3 1 0 -3.270563 -1.491285 -0.109917 4 6 0 -1.435522 -0.423088 -0.158683 5 1 0 -0.791944 -1.291937 -0.315541 6 6 0 -0.715412 0.892367 -0.096344 7 1 0 -0.652781 1.315565 -1.121991 8 1 0 -1.299189 1.632075 0.489484 9 6 0 0.689390 0.764207 0.511303 10 1 0 1.107952 1.778124 0.690508 11 1 0 0.616507 0.295766 1.514786 12 6 0 1.637651 0.004270 -0.369441 13 1 0 1.510643 0.177886 -1.439884 14 6 0 2.580927 -0.812293 0.096065 15 1 0 2.738597 -1.016646 1.144438 16 1 0 3.271742 -1.342418 -0.542541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079325 0.000000 3 H 1.079797 1.798562 0.000000 4 C 1.331603 2.132532 2.123865 0.000000 5 H 2.119786 3.102319 2.495111 1.092564 0.000000 6 C 2.496415 2.787402 3.494393 1.500955 2.196608 7 H 3.005839 3.206161 3.969318 2.136248 2.732909 8 H 2.673559 2.547091 3.741788 2.159259 3.074932 9 C 3.728559 4.164821 4.599390 2.524639 2.665661 10 H 4.568908 4.810427 5.522782 3.469254 3.747935 11 H 3.811957 4.282068 4.576301 2.743733 2.802611 12 C 4.440355 5.096529 5.137568 3.109895 2.754267 13 H 4.546282 5.177586 5.235922 3.268414 2.954054 14 C 5.346812 6.109070 5.894354 4.043296 3.431579 15 H 5.643715 6.387659 6.157004 4.412902 3.830410 16 H 6.101607 6.926196 6.558283 4.811533 4.070334 6 7 8 9 10 6 C 0.000000 7 H 1.111292 0.000000 8 H 1.109575 1.764900 0.000000 9 C 1.535945 2.184735 2.169819 0.000000 10 H 2.174479 2.568909 2.419931 1.111457 0.000000 11 H 2.173863 3.098979 2.550854 1.109831 1.765881 12 C 2.529862 2.744431 3.465909 1.500805 2.133221 13 H 2.696461 2.464908 3.705709 2.196671 2.694716 14 C 3.716011 4.058116 4.602718 2.497137 3.038631 15 H 4.136913 4.698653 4.873233 2.787749 3.267383 16 H 4.592467 4.775197 5.550323 3.495283 3.992515 11 12 13 14 15 11 H 0.000000 12 C 2.162872 0.000000 13 H 3.089247 1.091844 0.000000 14 C 2.664491 1.331631 2.117806 0.000000 15 H 2.522469 2.132177 3.100564 1.079678 0.000000 16 H 3.737180 2.124567 2.493596 1.079849 1.798963 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= 4.05D-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 -2.739524 -0.592616 0.105096 2 1 0 -3.426702 0.238102 0.156420 3 1 0 -3.231230 -1.549277 0.199893 4 6 0 -1.424150 -0.463309 -0.056889 5 1 0 -0.763697 -1.332587 -0.099939 6 6 0 -0.734700 0.861042 -0.210570 7 1 0 -0.706571 1.127373 -1.289109 8 1 0 -1.322124 1.667986 0.274126 9 6 0 0.686764 0.853709 0.371250 10 1 0 1.084876 1.891313 0.386125 11 1 0 0.648957 0.539131 1.434893 12 6 0 1.631977 -0.009908 -0.411792 13 1 0 1.475534 -0.000850 -1.492331 14 6 0 2.605419 -0.728388 0.144480 15 1 0 2.792725 -0.770506 1.206953 16 1 0 3.293517 -1.333862 -0.426481 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7119968 1.6825558 1.5167453 Leave Link 202 at Thu Oct 1 10:36:54 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= 102.190344695 ECS= 2.824905641 EG= 0.286702130 EHC= 0.000481205 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.302433671 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3013772085 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 10:36:54 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 10:36:54 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 10:36:54 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_gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000015 0.000007 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 10:36:54 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= 0.298711618715117E-01 DIIS: error= 8.18D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.298711618715117E-01 IErMin= 1 ErrMin= 8.18D-05 ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.53D-05 MaxDP=2.70D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.298704600094197E-01 Delta-E= -0.000000701862 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.298704600094197E-01 IErMin= 2 ErrMin= 4.15D-05 ErrMax= 4.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D+00 0.185D+01 Coeff: -0.848D+00 0.185D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=2.56D-04 DE=-7.02D-07 OVMax= 1.86D-04 Cycle 3 Pass 1 IDiag 3: E= 0.298702151475254E-01 Delta-E= -0.000000244862 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.298702151475254E-01 IErMin= 3 ErrMin= 4.50D-06 ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-10 BMatP= 3.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D+00-0.114D+01 0.165D+01 Coeff: 0.490D+00-0.114D+01 0.165D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.27D-06 MaxDP=3.50D-05 DE=-2.45D-07 OVMax= 3.95D-05 Cycle 4 Pass 1 IDiag 3: E= 0.298702085799221E-01 Delta-E= -0.000000006568 Rises=F Damp=F DIIS: error= 7.62D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298702085799221E-01 IErMin= 4 ErrMin= 7.62D-07 ErrMax= 7.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 9.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D+00 0.543D+00-0.861D+00 0.155D+01 Coeff: -0.231D+00 0.543D+00-0.861D+00 0.155D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=6.45D-07 MaxDP=4.81D-06 DE=-6.57D-09 OVMax= 6.85D-06 Cycle 5 Pass 1 IDiag 3: E= 0.298702084008937E-01 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298702084008937E-01 IErMin= 5 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00-0.254D+00 0.409D+00-0.875D+00 0.161D+01 Coeff: 0.108D+00-0.254D+00 0.409D+00-0.875D+00 0.161D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.32D-06 DE=-1.79D-10 OVMax= 2.18D-06 Cycle 6 Pass 1 IDiag 3: E= 0.298702083885303E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 5.46D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298702083885303E-01 IErMin= 6 ErrMin= 5.46D-08 ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-14 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-01 0.107D+00-0.173D+00 0.382D+00-0.865D+00 0.159D+01 Coeff: -0.456D-01 0.107D+00-0.173D+00 0.382D+00-0.865D+00 0.159D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.63D-08 MaxDP=3.82D-07 DE=-1.24D-11 OVMax= 5.40D-07 Cycle 7 Pass 1 IDiag 3: E= 0.298702083878197E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298702083878197E-01 IErMin= 7 ErrMin= 1.07D-08 ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-15 BMatP= 9.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-01-0.415D-01 0.668D-01-0.149D+00 0.357D+00-0.833D+00 Coeff-Com: 0.158D+01 Coeff: 0.177D-01-0.415D-01 0.668D-01-0.149D+00 0.357D+00-0.833D+00 Coeff: 0.158D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=8.31D-08 DE=-7.11D-13 OVMax= 7.81D-08 Cycle 8 Pass 1 IDiag 3: E= 0.298702083877345E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.39D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298702083877345E-01 IErMin= 8 ErrMin= 3.39D-09 ErrMax= 3.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-16 BMatP= 5.97D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.263D-01-0.424D-01 0.949D-01-0.229D+00 0.551D+00 Coeff-Com: -0.119D+01 0.180D+01 Coeff: -0.112D-01 0.263D-01-0.424D-01 0.949D-01-0.229D+00 0.551D+00 Coeff: -0.119D+01 0.180D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=3.22D-08 DE=-8.53D-14 OVMax= 2.63D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298702083877E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 1.0006 KE=-5.058789902142D+01 PE=-2.029424321609D+02 EE= 1.162588241822D+02 Leave Link 502 at Thu Oct 1 10:36:54 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 10:36:54 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 10:36:54 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 10:36:55 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.04748610D-02 2.47520942D-01-4.19624149D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000166 -0.000000529 0.000002182 2 1 -0.000001016 -0.000000550 -0.000001414 3 1 -0.000001117 0.000000004 -0.000000827 4 6 0.000000871 -0.000002409 0.000002663 5 1 -0.000001123 -0.000000114 -0.000001322 6 6 0.000012315 -0.000002371 -0.000000149 7 1 0.000001251 0.000001488 0.000002243 8 1 -0.000000117 0.000001693 0.000000447 9 6 -0.000002126 -0.000003927 -0.000010296 10 1 0.000001008 0.000000850 0.000000205 11 1 0.000001872 0.000000291 -0.000002260 12 6 -0.000005275 -0.000002338 0.000008107 13 1 0.000000863 0.000001960 0.000002503 14 6 -0.000011449 0.000001688 -0.000002219 15 1 0.000001862 0.000001670 -0.000000611 16 1 0.000002016 0.000002596 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012315 RMS 0.000003534 Leave Link 716 at Thu Oct 1 10:36:55 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 0.000015399 RMS 0.000002954 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29536D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -7.37D-09 DEPred=-7.98D-09 R= 9.24D-01 Trust test= 9.24D-01 RLast= 3.42D-03 DXMaxT set to 1.09D+00 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00030 0.00197 0.01751 0.01839 Eigenvalues --- 0.02646 0.03187 0.03211 0.03542 0.03917 Eigenvalues --- 0.03936 0.04836 0.05397 0.09436 0.09798 Eigenvalues --- 0.11925 0.12830 0.13419 0.15948 0.15998 Eigenvalues --- 0.16001 0.16043 0.16092 0.20513 0.21573 Eigenvalues --- 0.21835 0.22164 0.29601 0.33782 0.34659 Eigenvalues --- 0.35021 0.35107 0.35722 0.36473 0.36615 Eigenvalues --- 0.36657 0.36751 0.36899 0.36953 0.42840 Eigenvalues --- 0.64138 0.85412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.59874411D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.37D-09 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1116863419D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.23D-09 Info= 0 Equed=N FErr= 1.12D-09 BErr= 8.85D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.11D-09 Info= 0 Equed=N FErr= 4.51D-10 BErr= 9.73D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 8.33D-09 Info= 0 Equed=N FErr= 1.10D-10 BErr= 9.07D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.22D-08 Info= 0 Equed=N FErr= 2.20D-11 BErr= 5.34D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 8.73D-09 Info= 0 Equed=N FErr= 1.20D-11 BErr= 8.88D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.65D-08 Info= 0 Equed=N FErr= 4.54D-13 BErr= 1.14D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.37D-08 Info= 0 Equed=N FErr= 3.69D-13 BErr= 7.72D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.62D-06 Info= 0 Equed=N FErr= 1.81D-15 BErr= 7.89D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14697 -0.21625 0.06927 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016793 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.67D-04 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03963 0.00000 -0.00000 0.00000 -0.00000 2.03963 R2 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R3 2.51637 0.00000 -0.00000 0.00000 0.00000 2.51637 R4 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R5 2.83639 0.00000 -0.00000 0.00001 0.00001 2.83640 R6 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 R7 2.09679 0.00000 0.00001 0.00000 0.00001 2.09680 R8 2.90252 -0.00001 0.00001 -0.00005 -0.00004 2.90248 R9 2.10035 0.00000 0.00001 0.00000 0.00001 2.10036 R10 2.09728 -0.00000 0.00000 -0.00001 -0.00000 2.09727 R11 2.83611 -0.00002 0.00002 -0.00005 -0.00003 2.83608 R12 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R13 2.51642 -0.00001 0.00000 -0.00001 -0.00001 2.51641 R14 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 R15 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.96904 -0.00000 -0.00000 -0.00001 -0.00001 1.96903 A2 2.16513 0.00000 0.00000 0.00000 0.00001 2.16514 A3 2.14901 0.00000 0.00000 0.00000 0.00000 2.14901 A4 2.12312 -0.00000 -0.00000 -0.00001 -0.00001 2.12311 A5 2.15541 0.00000 -0.00001 0.00001 -0.00000 2.15541 A6 2.00458 0.00000 0.00001 -0.00000 0.00001 2.00459 A7 1.89912 0.00000 0.00000 0.00001 0.00001 1.89914 A8 1.93240 0.00000 -0.00002 0.00001 -0.00001 1.93240 A9 1.96287 0.00000 0.00002 0.00000 0.00002 1.96289 A10 1.83699 -0.00000 -0.00001 -0.00000 -0.00001 1.83698 A11 1.92342 -0.00000 -0.00000 -0.00001 -0.00001 1.92340 A12 1.90493 -0.00000 0.00001 -0.00001 -0.00000 1.90493 A13 1.90933 0.00000 -0.00000 0.00001 0.00001 1.90934 A14 1.91014 0.00000 0.00000 0.00001 0.00001 1.91015 A15 1.96922 -0.00000 0.00001 -0.00001 -0.00001 1.96922 A16 1.83795 -0.00000 -0.00001 0.00001 -0.00000 1.83795 A17 1.89504 0.00000 -0.00000 -0.00000 -0.00000 1.89504 A18 1.93733 -0.00000 0.00000 -0.00001 -0.00001 1.93733 A19 2.00571 -0.00000 -0.00000 -0.00001 -0.00001 2.00570 A20 2.15666 -0.00000 0.00000 -0.00001 -0.00000 2.15666 A21 2.12073 0.00000 -0.00000 0.00001 0.00001 2.12074 A22 2.16391 0.00000 0.00000 0.00000 0.00000 2.16392 A23 2.15013 0.00000 0.00000 -0.00000 0.00000 2.15013 A24 1.96914 -0.00000 -0.00000 -0.00000 -0.00000 1.96914 D1 3.13770 0.00000 -0.00000 0.00005 0.00005 3.13775 D2 -0.01760 0.00000 0.00001 -0.00000 0.00001 -0.01759 D3 -0.00327 -0.00000 0.00001 -0.00000 0.00000 -0.00326 D4 3.12462 -0.00000 0.00002 -0.00006 -0.00004 3.12458 D5 -1.55607 0.00000 0.00033 0.00002 0.00035 -1.55572 D6 0.45476 0.00000 0.00031 0.00003 0.00034 0.45510 D7 2.59103 0.00000 0.00031 0.00003 0.00034 2.59137 D8 1.57266 -0.00000 0.00034 -0.00003 0.00031 1.57297 D9 -2.69969 -0.00000 0.00032 -0.00002 0.00030 -2.69939 D10 -0.56342 -0.00000 0.00032 -0.00002 0.00030 -0.56312 D11 -2.97759 -0.00000 -0.00006 -0.00003 -0.00009 -2.97768 D12 -0.97216 0.00000 -0.00007 -0.00001 -0.00008 -0.97224 D13 1.19417 -0.00000 -0.00006 -0.00002 -0.00008 1.19408 D14 1.18328 -0.00000 -0.00007 -0.00003 -0.00011 1.18318 D15 -3.09447 -0.00000 -0.00009 -0.00001 -0.00010 -3.09456 D16 -0.92814 -0.00000 -0.00007 -0.00003 -0.00010 -0.92824 D17 -0.82589 0.00000 -0.00007 -0.00002 -0.00009 -0.82598 D18 1.17954 0.00000 -0.00008 0.00000 -0.00008 1.17947 D19 -2.93732 0.00000 -0.00007 -0.00001 -0.00008 -2.93740 D20 0.63892 0.00000 0.00008 0.00006 0.00013 0.63905 D21 -2.51667 -0.00000 0.00011 -0.00005 0.00007 -2.51660 D22 -1.48063 0.00000 0.00008 0.00006 0.00013 -1.48049 D23 1.64698 -0.00000 0.00011 -0.00005 0.00006 1.64704 D24 2.79021 0.00000 0.00009 0.00005 0.00014 2.79035 D25 -0.36537 -0.00000 0.00012 -0.00005 0.00007 -0.36530 D26 0.02049 -0.00000 0.00000 -0.00000 -0.00000 0.02049 D27 -3.12161 0.00000 -0.00004 0.00014 0.00011 -3.12151 D28 -3.13599 -0.00000 0.00004 -0.00012 -0.00008 -3.13606 D29 0.00510 0.00000 0.00000 0.00003 0.00003 0.00513 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.273151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0798 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3316 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R5 R(4,6) 1.501 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1113 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1096 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5359 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1115 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5008 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0797 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8176 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.053 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1294 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.6456 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.496 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8542 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.8117 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.7185 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.4643 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.2519 -DE/DX = 0.0 ! ! A11 A(7,6,9) 110.2036 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1446 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3965 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4427 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.8282 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.3069 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5779 -DE/DX = 0.0 ! ! A18 A(11,9,12) 111.0009 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.9187 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.5675 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.5089 -DE/DX = 0.0 ! ! A22 A(12,14,15) 123.983 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1933 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8236 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7769 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0081 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1872 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.0278 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -89.1565 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 26.0557 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 148.4549 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 90.107 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -154.6808 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -32.2816 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.6035 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.7005 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 68.4206 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.7972 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.2998 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.1787 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -47.32 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.5829 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -168.2959 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 36.6073 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -144.1944 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -84.8336 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 94.3648 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 159.8674 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -20.9343 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.174 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.8553 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.6788 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 15 0.326 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:55 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 -2.757144 -0.543313 -0.049005 2 1 0 -3.428438 0.286831 0.109635 3 1 0 -3.270563 -1.491285 -0.109917 4 6 0 -1.435522 -0.423088 -0.158683 5 1 0 -0.791944 -1.291937 -0.315541 6 6 0 -0.715412 0.892367 -0.096344 7 1 0 -0.652781 1.315565 -1.121991 8 1 0 -1.299189 1.632075 0.489484 9 6 0 0.689390 0.764207 0.511303 10 1 0 1.107952 1.778124 0.690508 11 1 0 0.616507 0.295766 1.514786 12 6 0 1.637651 0.004270 -0.369441 13 1 0 1.510643 0.177886 -1.439884 14 6 0 2.580927 -0.812293 0.096065 15 1 0 2.738597 -1.016646 1.144438 16 1 0 3.271742 -1.342418 -0.542541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079325 0.000000 3 H 1.079797 1.798562 0.000000 4 C 1.331603 2.132532 2.123865 0.000000 5 H 2.119786 3.102319 2.495111 1.092564 0.000000 6 C 2.496415 2.787402 3.494393 1.500955 2.196608 7 H 3.005839 3.206161 3.969318 2.136248 2.732909 8 H 2.673559 2.547091 3.741788 2.159259 3.074932 9 C 3.728559 4.164821 4.599390 2.524639 2.665661 10 H 4.568908 4.810427 5.522782 3.469254 3.747935 11 H 3.811957 4.282068 4.576301 2.743733 2.802611 12 C 4.440355 5.096529 5.137568 3.109895 2.754267 13 H 4.546282 5.177586 5.235922 3.268414 2.954054 14 C 5.346812 6.109070 5.894354 4.043296 3.431579 15 H 5.643715 6.387659 6.157004 4.412902 3.830410 16 H 6.101607 6.926196 6.558283 4.811533 4.070334 6 7 8 9 10 6 C 0.000000 7 H 1.111292 0.000000 8 H 1.109575 1.764900 0.000000 9 C 1.535945 2.184735 2.169819 0.000000 10 H 2.174479 2.568909 2.419931 1.111457 0.000000 11 H 2.173863 3.098979 2.550854 1.109831 1.765881 12 C 2.529862 2.744431 3.465909 1.500805 2.133221 13 H 2.696461 2.464908 3.705709 2.196671 2.694716 14 C 3.716011 4.058116 4.602718 2.497137 3.038631 15 H 4.136913 4.698653 4.873233 2.787749 3.267383 16 H 4.592467 4.775197 5.550323 3.495283 3.992515 11 12 13 14 15 11 H 0.000000 12 C 2.162872 0.000000 13 H 3.089247 1.091844 0.000000 14 C 2.664491 1.331631 2.117806 0.000000 15 H 2.522469 2.132177 3.100564 1.079678 0.000000 16 H 3.737180 2.124567 2.493596 1.079849 1.798963 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= 9.44D-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 -2.739524 -0.592616 0.105096 2 1 0 -3.426702 0.238102 0.156420 3 1 0 -3.231230 -1.549277 0.199893 4 6 0 -1.424150 -0.463309 -0.056889 5 1 0 -0.763697 -1.332587 -0.099939 6 6 0 -0.734700 0.861042 -0.210570 7 1 0 -0.706571 1.127373 -1.289109 8 1 0 -1.322124 1.667986 0.274126 9 6 0 0.686764 0.853709 0.371250 10 1 0 1.084876 1.891313 0.386125 11 1 0 0.648957 0.539131 1.434893 12 6 0 1.631977 -0.009908 -0.411792 13 1 0 1.475534 -0.000850 -1.492331 14 6 0 2.605419 -0.728388 0.144480 15 1 0 2.792725 -0.770506 1.206953 16 1 0 3.293517 -1.333862 -0.426481 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7119968 1.6825558 1.5167453 Leave Link 202 at Thu Oct 1 10:36:55 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 -- -1.05626 -0.99367 -0.92527 -0.80428 -0.73055 Alpha occ. eigenvalues -- -0.70926 -0.59152 -0.56855 -0.55669 -0.54102 Alpha occ. eigenvalues -- -0.49506 -0.47127 -0.45753 -0.43704 -0.42759 Alpha occ. eigenvalues -- -0.37277 -0.36801 Alpha virt. eigenvalues -- 0.04404 0.04857 0.14696 0.15536 0.16247 Alpha virt. eigenvalues -- 0.19971 0.20495 0.21201 0.21517 0.22078 Alpha virt. eigenvalues -- 0.22419 0.22794 0.22888 0.23994 0.24211 Alpha virt. eigenvalues -- 0.24428 0.24656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.393355 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848156 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846960 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860604 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280885 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 0.851507 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855736 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.282862 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853493 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066299 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 0.866779 0.000000 0.000000 0.000000 14 C 0.000000 4.387216 0.000000 0.000000 15 H 0.000000 0.000000 0.846894 0.000000 16 H 0.000000 0.000000 0.000000 0.847466 Mulliken charges: 1 1 C -0.393355 2 H 0.151844 3 H 0.153040 4 C -0.061789 5 H 0.139396 6 C -0.280885 7 H 0.148493 8 H 0.144264 9 C -0.282862 10 H 0.146507 11 H 0.150000 12 C -0.066299 13 H 0.133221 14 C -0.387216 15 H 0.153106 16 H 0.152534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088471 4 C 0.077607 6 C 0.011872 9 C 0.013646 12 C 0.066921 14 C -0.081576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1029 Y= 0.6291 Z= -0.1067 Tot= 0.6464 N-N= 1.373013772085D+02 E-N=-2.029424321671D+02 KE=-5.058789902142D+01 Leave Link 601 at Thu Oct 1 10:36:55 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-CX1-137-2-4\FOpt\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P opt freq pm6\\hexadiene gauche3 pm6\\0,1\C,-2.7571439455,-0.5433132553,-0. 0490052667\H,-3.4284381351,0.2868306774,0.1096347724\H,-3.2705634039,- 1.4912853722,-0.1099169076\C,-1.4355221542,-0.4230875773,-0.1586833482 \H,-0.7919437031,-1.291937158,-0.315540855\C,-0.7154120308,0.892366875 2,-0.0963440109\H,-0.6527806939,1.3155645469,-1.1219907369\H,-1.299188 6535,1.6320748254,0.489483685\C,0.6893896248,0.7642070573,0.5113034734 \H,1.1079522304,1.778124026,0.6905081338\H,0.6165070615,0.2957661205,1 .5147855648\C,1.6376509179,0.0042698696,-0.3694411273\H,1.5106426467,0 .1778860235,-1.4398844006\C,2.5809274898,-0.8122928377,0.0960646347\H, 2.738597069,-1.0166456061,1.1444375694\H,3.2717416801,-1.3424182151,-0 .5425411803\\Version=ES64L-G16RevC.01\State=1-A\HF=0.0298702\RMSD=3.20 5e-09\RMSF=3.534e-06\Dipole=0.0466129,0.249961,-0.0035265\PG=C01 [X(C6 H10)]\\@ The archive entry for this job was punched. THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Leave Link 9999 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 Job cpu time: 0 days 0 hours 2 minutes 51.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:55 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 10:36:55 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_gauche3.chk" --------------------- hexadiene gauche3 pm6 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-2.7571439455,-0.5433132553,-0.0490052667 H,0,-3.4284381351,0.2868306774,0.1096347724 H,0,-3.2705634039,-1.4912853722,-0.1099169076 C,0,-1.4355221542,-0.4230875773,-0.1586833482 H,0,-0.7919437031,-1.291937158,-0.315540855 C,0,-0.7154120308,0.8923668752,-0.0963440109 H,0,-0.6527806939,1.3155645469,-1.1219907369 H,0,-1.2991886535,1.6320748254,0.489483685 C,0,0.6893896248,0.7642070573,0.5113034734 H,0,1.1079522304,1.778124026,0.6905081338 H,0,0.6165070615,0.2957661205,1.5147855648 C,0,1.6376509179,0.0042698696,-0.3694411273 H,0,1.5106426467,0.1778860235,-1.4398844006 C,0,2.5809274898,-0.8122928377,0.0960646347 H,0,2.738597069,-1.0166456061,1.1444375694 H,0,3.2717416801,-1.3424182151,-0.5425411803 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 10:36:55 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) 1.0793 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0798 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3316 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.501 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1113 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1096 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5359 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1115 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1098 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5008 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3316 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0797 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.8176 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.053 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.1294 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.6456 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.496 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.8542 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 108.8117 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 110.7185 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 112.4643 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.2519 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 110.2036 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.1446 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.3965 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.4427 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 112.8282 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.3069 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.5779 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 111.0009 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 114.9187 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 123.5675 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 121.5089 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 123.983 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 123.1933 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.8236 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.7769 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.0081 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1872 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.0278 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -89.1565 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 26.0557 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 148.4549 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 90.107 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -154.6808 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -32.2816 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -170.6035 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -55.7005 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 68.4206 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 67.7972 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -177.2998 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -53.1787 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -47.32 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 67.5829 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -168.2959 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 36.6073 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -144.1944 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -84.8336 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 94.3648 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 159.8674 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -20.9343 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 1.174 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -178.8553 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.6788 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.2919 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 10:36:55 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 -2.757144 -0.543313 -0.049005 2 1 0 -3.428438 0.286831 0.109635 3 1 0 -3.270563 -1.491285 -0.109917 4 6 0 -1.435522 -0.423088 -0.158683 5 1 0 -0.791944 -1.291937 -0.315541 6 6 0 -0.715412 0.892367 -0.096344 7 1 0 -0.652781 1.315565 -1.121991 8 1 0 -1.299189 1.632075 0.489484 9 6 0 0.689390 0.764207 0.511303 10 1 0 1.107952 1.778124 0.690508 11 1 0 0.616507 0.295766 1.514786 12 6 0 1.637651 0.004270 -0.369441 13 1 0 1.510643 0.177886 -1.439884 14 6 0 2.580927 -0.812293 0.096065 15 1 0 2.738597 -1.016646 1.144438 16 1 0 3.271742 -1.342418 -0.542541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079325 0.000000 3 H 1.079797 1.798562 0.000000 4 C 1.331603 2.132532 2.123865 0.000000 5 H 2.119786 3.102319 2.495111 1.092564 0.000000 6 C 2.496415 2.787402 3.494393 1.500955 2.196608 7 H 3.005839 3.206161 3.969318 2.136248 2.732909 8 H 2.673559 2.547091 3.741788 2.159259 3.074932 9 C 3.728559 4.164821 4.599390 2.524639 2.665661 10 H 4.568908 4.810427 5.522782 3.469254 3.747935 11 H 3.811957 4.282068 4.576301 2.743733 2.802611 12 C 4.440355 5.096529 5.137568 3.109895 2.754267 13 H 4.546282 5.177586 5.235922 3.268414 2.954054 14 C 5.346812 6.109070 5.894354 4.043296 3.431579 15 H 5.643715 6.387659 6.157004 4.412902 3.830410 16 H 6.101607 6.926196 6.558283 4.811533 4.070334 6 7 8 9 10 6 C 0.000000 7 H 1.111292 0.000000 8 H 1.109575 1.764900 0.000000 9 C 1.535945 2.184735 2.169819 0.000000 10 H 2.174479 2.568909 2.419931 1.111457 0.000000 11 H 2.173863 3.098979 2.550854 1.109831 1.765881 12 C 2.529862 2.744431 3.465909 1.500805 2.133221 13 H 2.696461 2.464908 3.705709 2.196671 2.694716 14 C 3.716011 4.058116 4.602718 2.497137 3.038631 15 H 4.136913 4.698653 4.873233 2.787749 3.267383 16 H 4.592467 4.775197 5.550323 3.495283 3.992515 11 12 13 14 15 11 H 0.000000 12 C 2.162872 0.000000 13 H 3.089247 1.091844 0.000000 14 C 2.664491 1.331631 2.117806 0.000000 15 H 2.522469 2.132177 3.100564 1.079678 0.000000 16 H 3.737180 2.124567 2.493596 1.079849 1.798963 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= 8.70D-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 -2.739524 -0.592616 0.105096 2 1 0 -3.426702 0.238102 0.156420 3 1 0 -3.231230 -1.549277 0.199893 4 6 0 -1.424150 -0.463309 -0.056889 5 1 0 -0.763697 -1.332587 -0.099939 6 6 0 -0.734700 0.861042 -0.210570 7 1 0 -0.706571 1.127373 -1.289109 8 1 0 -1.322124 1.667986 0.274126 9 6 0 0.686764 0.853709 0.371250 10 1 0 1.084876 1.891313 0.386125 11 1 0 0.648957 0.539131 1.434893 12 6 0 1.631977 -0.009908 -0.411792 13 1 0 1.475534 -0.000850 -1.492331 14 6 0 2.605419 -0.728388 0.144480 15 1 0 2.792725 -0.770506 1.206953 16 1 0 3.293517 -1.333862 -0.426481 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7119968 1.6825558 1.5167453 Leave Link 202 at Thu Oct 1 10:36:55 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= 102.190344695 ECS= 2.824905641 EG= 0.286702130 EHC= 0.000481205 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.302433671 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3013772085 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 10:36:56 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 10:36:56 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 10:36:56 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_gauche3.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 10:36:56 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.298702083878482E-01 DIIS: error= 1.23D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.298702083878482E-01 IErMin= 1 ErrMin= 1.23D-09 ErrMax= 1.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-17 BMatP= 8.31D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.27D-10 MaxDP=6.02D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298702083878E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0006 KE=-5.058789901504D+01 PE=-2.029424321735D+02 EE= 1.162588241885D+02 Leave Link 502 at Thu Oct 1 10:36:56 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 10:36:56 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 10:36:56 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 10:36:56 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 10:36:56 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=2.78D-01 Max=2.53D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.04D-02 Max=1.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.74D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=8.90D-04 Max=4.56D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.40D-04 Max=8.47D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.99D-05 Max=7.39D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 50 RMS=2.77D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=3.35D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=3.35D-08 Max=1.51D-07 NDo= 10 LinEq1: Iter= 9 NonCon= 0 RMS=4.95D-09 Max=2.52D-08 NDo= 3 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.70 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 10:36:56 2020, MaxMem= 8126464000 cpu: 1.5 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 -- -1.05626 -0.99367 -0.92527 -0.80428 -0.73055 Alpha occ. eigenvalues -- -0.70926 -0.59152 -0.56855 -0.55669 -0.54102 Alpha occ. eigenvalues -- -0.49506 -0.47127 -0.45753 -0.43704 -0.42759 Alpha occ. eigenvalues -- -0.37277 -0.36801 Alpha virt. eigenvalues -- 0.04404 0.04857 0.14696 0.15536 0.16247 Alpha virt. eigenvalues -- 0.19971 0.20495 0.21201 0.21517 0.22078 Alpha virt. eigenvalues -- 0.22419 0.22794 0.22888 0.23994 0.24211 Alpha virt. eigenvalues -- 0.24428 0.24656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.393355 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848156 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846960 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.061789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860604 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280885 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 0.851507 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855736 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.282862 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853493 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066299 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 0.866779 0.000000 0.000000 0.000000 14 C 0.000000 4.387216 0.000000 0.000000 15 H 0.000000 0.000000 0.846894 0.000000 16 H 0.000000 0.000000 0.000000 0.847466 Mulliken charges: 1 1 C -0.393355 2 H 0.151844 3 H 0.153040 4 C -0.061789 5 H 0.139396 6 C -0.280885 7 H 0.148493 8 H 0.144264 9 C -0.282862 10 H 0.146507 11 H 0.150000 12 C -0.066299 13 H 0.133221 14 C -0.387216 15 H 0.153106 16 H 0.152534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.088471 4 C 0.077608 6 C 0.011872 9 C 0.013646 12 C 0.066921 14 C -0.081576 APT charges: 1 1 C -0.529035 2 H 0.185803 3 H 0.189404 4 C 0.061284 5 H 0.133626 6 C -0.318310 7 H 0.142684 8 H 0.135244 9 C -0.323253 10 H 0.138735 11 H 0.143153 12 C 0.053816 13 H 0.129778 14 C -0.521789 15 H 0.185001 16 H 0.193852 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.153828 4 C 0.194910 6 C -0.040382 9 C -0.041364 12 C 0.183594 14 C -0.142936 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1029 Y= 0.6291 Z= -0.1067 Tot= 0.6464 N-N= 1.373013772085D+02 E-N=-2.029424321731D+02 KE=-5.058789901504D+01 Exact polarizability: 71.537 -8.977 38.844 2.154 -3.683 29.723 Approx polarizability: 44.354 -6.665 26.350 1.718 -3.155 21.241 Leave Link 601 at Thu Oct 1 10:36:56 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 10:36:57 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 10:36:57 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 10:36:57 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.04748851D-02 2.47520936D-01-4.19624158D-02 Polarizability= 7.15370576D+01-8.97718707D+00 3.88444887D+01 2.15388762D+00-3.68328496D+00 2.97225184D+01 HyperPolar = 1.97327892D+01-3.35239953D+01-5.82557132D+00 -1.21475070D+01-1.27326954D+01 1.61414010D+01 -1.79351591D+00-4.38792431D+00 3.49675315D+00 -3.80807861D+00 Full mass-weighted force constant matrix: Low frequencies --- -0.8844 -0.3139 -0.0528 0.0803 0.8918 1.9233 Low frequencies --- 25.6019 36.5896 88.4911 Diagonal vibrational polarizability: 6.7245324 6.7850999 8.8316577 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 -- 25.5996 36.5895 88.4911 Red. masses -- 2.4032 2.1440 1.9565 Frc consts -- 0.0009 0.0017 0.0090 IR Inten -- 0.1080 0.1204 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 -0.10 0.00 -0.05 -0.17 -0.09 0.08 0.01 2 1 -0.07 0.10 -0.25 -0.06 -0.08 -0.58 -0.03 0.13 -0.18 3 1 -0.15 0.10 -0.10 0.03 -0.05 -0.09 -0.16 0.13 0.14 4 6 -0.07 0.01 0.06 0.04 -0.01 0.20 -0.06 -0.04 0.09 5 1 -0.10 -0.02 0.21 0.11 0.02 0.60 -0.11 -0.08 0.28 6 6 -0.01 -0.02 0.06 -0.00 0.00 0.09 0.02 -0.10 -0.09 7 1 -0.02 -0.01 0.06 -0.09 -0.04 0.07 0.13 -0.29 -0.13 8 1 0.04 -0.00 0.08 0.01 0.00 0.10 0.02 0.01 -0.28 9 6 0.01 -0.09 0.02 0.05 0.09 -0.03 -0.03 -0.08 0.04 10 1 0.05 -0.11 0.01 0.03 0.10 -0.16 -0.11 -0.05 0.23 11 1 0.02 -0.09 0.02 0.14 0.19 0.00 -0.10 -0.24 -0.01 12 6 -0.04 -0.13 0.01 -0.01 0.03 -0.03 0.12 0.13 -0.01 13 1 -0.27 -0.41 0.04 -0.00 0.06 -0.03 0.29 0.39 -0.04 14 6 0.20 0.15 -0.04 -0.08 -0.07 -0.04 0.04 0.01 -0.03 15 1 0.44 0.43 -0.07 -0.09 -0.10 -0.04 -0.13 -0.25 -0.01 16 1 0.16 0.12 -0.05 -0.12 -0.11 -0.05 0.15 0.17 -0.07 4 5 6 A A A Frequencies -- 260.1275 334.7103 390.6969 Red. masses -- 2.0720 2.2491 2.4701 Frc consts -- 0.0826 0.1485 0.2222 IR Inten -- 0.8100 2.4083 2.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 -0.01 -0.02 -0.12 0.02 -0.12 -0.10 0.01 2 1 -0.00 0.10 0.19 -0.26 -0.32 -0.10 -0.26 -0.23 0.12 3 1 -0.19 0.07 -0.19 0.25 -0.26 0.11 0.05 -0.20 -0.08 4 6 -0.08 -0.06 -0.03 -0.05 0.17 0.04 -0.13 0.07 -0.02 5 1 -0.14 -0.09 -0.22 0.06 0.23 0.15 -0.11 0.08 -0.10 6 6 -0.04 -0.06 0.14 -0.04 0.15 -0.02 -0.01 0.02 -0.03 7 1 -0.24 0.14 0.18 -0.08 0.20 0.00 0.05 -0.08 -0.06 8 1 0.03 -0.16 0.40 0.08 0.18 0.08 0.00 0.09 -0.13 9 6 0.07 0.01 -0.13 -0.01 -0.13 -0.06 0.03 0.12 -0.00 10 1 -0.01 0.05 -0.31 0.09 -0.17 0.16 -0.02 0.14 -0.28 11 1 0.23 0.15 -0.08 -0.09 -0.32 -0.12 0.03 0.38 0.06 12 6 0.13 0.03 -0.08 0.07 -0.05 -0.08 0.08 0.01 0.17 13 1 0.29 0.10 -0.09 0.22 0.04 -0.09 0.05 0.03 0.16 14 6 0.02 0.01 0.09 0.03 0.00 0.06 0.14 -0.11 -0.07 15 1 -0.20 -0.02 0.13 -0.20 -0.06 0.10 0.37 -0.29 -0.12 16 1 0.15 0.03 0.22 0.22 0.11 0.17 -0.03 -0.07 -0.32 7 8 9 A A A Frequencies -- 488.8695 563.9392 607.1284 Red. masses -- 1.7914 1.2350 1.5230 Frc consts -- 0.2522 0.2314 0.3308 IR Inten -- 3.0475 9.4438 4.2815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 -0.01 -0.02 -0.01 0.03 -0.03 -0.02 0.02 2 1 -0.16 -0.16 0.27 -0.06 -0.01 -0.35 -0.13 -0.08 -0.34 3 1 0.03 -0.15 -0.31 0.02 0.02 0.50 0.08 -0.03 0.51 4 6 -0.07 0.05 0.03 -0.03 -0.02 -0.08 -0.05 0.01 -0.10 5 1 -0.12 0.00 -0.14 -0.02 -0.02 0.11 -0.07 -0.02 0.04 6 6 0.12 -0.05 0.01 -0.01 -0.01 -0.01 0.09 -0.04 0.02 7 1 0.29 -0.28 -0.06 -0.06 0.22 0.06 0.21 0.05 0.04 8 1 0.14 0.11 -0.25 -0.01 -0.12 0.20 0.07 -0.06 0.03 9 6 0.11 0.02 0.06 0.02 0.01 0.00 0.07 0.02 0.07 10 1 0.07 0.03 0.16 -0.07 0.03 0.17 0.12 0.01 -0.20 11 1 0.15 -0.09 0.03 -0.01 -0.14 -0.04 0.18 0.24 0.12 12 6 -0.00 0.05 -0.10 0.07 0.07 -0.00 -0.08 -0.05 -0.02 13 1 -0.14 -0.09 -0.06 -0.05 -0.09 0.01 -0.04 0.08 -0.02 14 6 -0.08 0.04 0.01 -0.00 -0.03 0.01 -0.03 0.05 -0.01 15 1 -0.03 0.37 0.02 0.24 0.28 -0.02 -0.29 -0.17 0.03 16 1 -0.22 -0.27 0.19 -0.31 -0.42 0.05 0.26 0.37 0.01 10 11 12 A A A Frequencies -- 845.5415 874.8065 922.8164 Red. masses -- 1.4387 1.5189 1.3688 Frc consts -- 0.6060 0.6849 0.6868 IR Inten -- 26.3268 5.3533 22.0168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 -0.02 -0.06 -0.01 -0.02 -0.05 0.03 2 1 -0.05 -0.03 0.15 0.20 0.16 -0.18 0.17 0.12 0.18 3 1 -0.05 -0.03 -0.19 -0.30 0.13 0.22 -0.29 0.08 -0.20 4 6 -0.02 -0.03 0.02 -0.01 -0.06 0.00 -0.02 -0.03 -0.05 5 1 -0.07 -0.08 0.23 0.06 0.02 -0.29 0.10 0.04 0.51 6 6 0.09 -0.03 -0.10 -0.07 0.08 0.06 -0.02 0.05 -0.07 7 1 -0.22 0.30 0.01 0.07 -0.25 -0.03 0.06 0.26 0.01 8 1 0.12 -0.22 0.33 -0.14 0.18 -0.27 -0.10 -0.06 0.03 9 6 0.07 0.09 -0.05 0.05 0.12 -0.01 0.01 0.02 0.09 10 1 0.11 0.03 0.40 0.11 0.05 0.37 0.08 -0.00 -0.06 11 1 -0.18 -0.25 -0.13 -0.03 -0.24 -0.10 -0.05 0.18 0.10 12 6 -0.03 0.01 0.04 0.03 -0.02 -0.03 0.02 -0.03 -0.02 13 1 -0.16 -0.23 0.05 -0.13 -0.27 -0.00 -0.05 0.19 0.00 14 6 -0.03 0.01 0.02 0.03 -0.04 -0.01 0.05 -0.04 -0.06 15 1 -0.01 -0.24 -0.00 -0.14 -0.10 0.03 -0.25 0.25 0.03 16 1 0.06 0.26 -0.16 0.23 0.10 0.09 0.20 -0.19 0.34 13 14 15 A A A Frequencies -- 942.8845 971.9370 996.2164 Red. masses -- 1.3776 1.3289 1.4912 Frc consts -- 0.7216 0.7396 0.8720 IR Inten -- 17.0122 2.8730 14.2797 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 -0.00 0.01 -0.03 0.02 0.01 0.06 0.01 2 1 -0.27 -0.20 0.06 0.14 0.09 0.16 -0.18 -0.13 0.17 3 1 0.42 -0.14 -0.06 -0.14 0.05 -0.09 0.25 -0.09 -0.05 4 6 0.02 0.03 -0.02 -0.01 0.01 -0.09 0.00 -0.03 -0.09 5 1 -0.07 -0.06 0.08 0.13 0.09 0.51 -0.03 -0.07 0.43 6 6 -0.04 -0.06 0.02 -0.02 0.02 0.05 -0.04 -0.01 0.08 7 1 -0.01 -0.04 0.01 0.24 -0.02 0.02 0.13 -0.17 0.02 8 1 -0.17 -0.11 -0.03 -0.04 0.10 -0.14 -0.26 -0.04 -0.18 9 6 -0.04 0.04 0.03 -0.00 -0.06 -0.01 0.02 0.09 -0.03 10 1 -0.28 0.11 0.06 -0.14 0.01 -0.13 0.10 0.02 0.25 11 1 0.02 -0.01 0.01 0.26 -0.02 0.00 0.01 -0.21 -0.10 12 6 0.06 0.03 -0.02 0.05 0.07 -0.03 -0.05 -0.09 -0.02 13 1 -0.35 -0.37 0.04 -0.16 -0.43 -0.00 0.42 0.31 -0.08 14 6 0.03 -0.06 -0.05 -0.04 0.02 0.06 0.01 0.00 0.02 15 1 -0.29 0.01 0.04 0.13 -0.28 -0.01 0.22 0.05 -0.02 16 1 0.30 0.01 0.24 -0.12 0.17 -0.25 -0.05 -0.01 -0.07 16 17 18 A A A Frequencies -- 1039.4345 1040.3567 1098.7032 Red. masses -- 1.3105 1.3171 1.4219 Frc consts -- 0.8342 0.8399 1.0113 IR Inten -- 96.9614 101.2629 3.1905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.16 0.00 -0.01 -0.00 0.03 -0.02 0.02 2 1 0.09 0.03 0.71 0.03 0.02 -0.01 0.10 0.06 -0.05 3 1 0.07 0.03 0.65 -0.04 0.01 0.01 -0.02 0.01 -0.04 4 6 0.00 0.00 0.03 -0.00 0.01 0.00 -0.01 0.04 -0.10 5 1 0.01 0.01 0.10 0.02 0.02 -0.02 0.09 0.09 0.24 6 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.04 -0.04 0.08 7 1 -0.09 -0.03 -0.01 0.00 0.01 0.00 -0.39 -0.48 -0.07 8 1 0.06 0.02 0.02 0.04 0.01 0.02 0.49 0.28 0.08 9 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.07 10 1 0.02 -0.01 -0.00 -0.08 0.03 -0.03 0.00 -0.01 0.05 11 1 -0.02 0.01 0.01 0.03 -0.00 0.00 -0.23 -0.03 -0.06 12 6 -0.00 0.01 0.01 0.02 0.03 -0.00 -0.02 0.03 0.08 13 1 -0.03 0.01 0.01 0.05 0.07 -0.00 -0.12 0.09 0.08 14 6 0.00 -0.00 -0.00 -0.10 -0.13 0.01 0.01 -0.01 -0.05 15 1 -0.02 0.01 0.00 0.44 0.57 -0.06 -0.17 0.12 0.01 16 1 0.01 -0.01 0.02 0.41 0.51 -0.05 0.07 -0.05 0.12 19 20 21 A A A Frequencies -- 1105.7905 1154.2057 1211.3053 Red. masses -- 1.3380 1.8397 1.8207 Frc consts -- 0.9639 1.4440 1.5740 IR Inten -- 5.8223 2.3535 1.6574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 -0.01 -0.02 -0.00 -0.02 0.03 0.00 2 1 -0.18 -0.12 0.01 0.02 0.00 0.02 -0.19 -0.13 0.03 3 1 0.15 -0.07 -0.03 -0.08 0.02 0.04 0.06 -0.04 -0.01 4 6 0.01 -0.09 -0.02 0.00 -0.00 0.02 0.02 -0.14 0.01 5 1 -0.06 -0.13 0.05 -0.15 -0.12 0.02 -0.12 -0.22 0.01 6 6 -0.05 0.06 -0.00 0.14 0.01 0.11 -0.01 0.11 -0.02 7 1 -0.16 -0.12 -0.04 0.65 0.24 0.15 0.17 0.21 0.02 8 1 -0.07 0.06 -0.09 -0.13 -0.07 -0.06 0.17 0.28 -0.15 9 6 0.05 -0.04 0.03 -0.14 0.00 -0.13 0.06 -0.06 -0.09 10 1 0.73 -0.29 -0.14 0.20 -0.10 -0.07 -0.17 0.05 -0.08 11 1 -0.30 0.18 0.07 -0.48 0.03 -0.10 0.54 -0.31 -0.13 12 6 0.05 0.07 -0.01 0.01 0.04 0.05 -0.05 0.04 0.14 13 1 -0.19 -0.07 0.03 0.05 -0.13 0.02 -0.18 0.20 0.14 14 6 -0.03 -0.00 0.01 0.00 -0.01 -0.04 -0.00 0.00 -0.04 15 1 0.03 0.03 -0.00 -0.11 0.10 -0.01 -0.18 0.14 0.02 16 1 -0.03 0.07 -0.07 0.05 -0.04 0.07 0.04 -0.03 0.09 22 23 24 A A A Frequencies -- 1229.8795 1261.0262 1263.3429 Red. masses -- 1.5952 1.1579 1.1454 Frc consts -- 1.4216 1.0849 1.0771 IR Inten -- 0.2271 32.3527 31.3244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.02 0.03 -0.00 -0.00 0.00 0.00 2 1 -0.14 -0.11 0.01 -0.11 -0.06 0.03 -0.00 0.00 -0.00 3 1 0.01 -0.02 -0.00 0.03 -0.01 -0.00 -0.01 0.01 0.00 4 6 0.01 -0.11 -0.01 -0.00 -0.06 0.01 -0.00 0.01 0.00 5 1 -0.19 -0.25 0.05 0.21 0.12 -0.02 0.11 0.10 -0.03 6 6 0.08 0.09 0.01 -0.04 0.08 -0.04 -0.00 -0.01 -0.01 7 1 -0.22 0.12 0.02 0.45 -0.43 -0.13 -0.03 -0.04 -0.02 8 1 0.42 0.39 -0.09 0.20 -0.16 0.58 -0.12 -0.10 0.01 9 6 -0.10 0.02 0.05 0.01 0.00 0.02 -0.02 -0.05 -0.07 10 1 -0.28 0.10 0.19 -0.11 0.05 -0.04 0.18 -0.12 0.60 11 1 -0.06 0.35 0.14 -0.11 0.01 0.00 0.41 0.51 0.14 12 6 0.02 -0.03 -0.09 -0.01 0.00 0.00 -0.02 0.03 0.05 13 1 0.24 -0.20 -0.11 0.20 -0.16 -0.03 0.19 -0.15 0.00 14 6 0.01 -0.01 0.02 -0.00 0.00 -0.02 -0.01 -0.00 -0.03 15 1 0.14 -0.11 -0.02 -0.05 0.03 -0.01 -0.09 0.09 -0.00 16 1 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 25 26 27 A A A Frequencies -- 1280.1693 1286.7529 1296.2033 Red. masses -- 1.2491 1.1694 1.3271 Frc consts -- 1.2061 1.1407 1.3137 IR Inten -- 8.1806 3.9412 3.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 2 1 -0.08 -0.02 0.02 -0.03 -0.00 0.00 -0.32 -0.21 0.04 3 1 0.08 -0.03 -0.01 0.03 -0.01 -0.01 -0.20 0.11 0.02 4 6 -0.01 -0.05 0.01 -0.01 -0.01 0.00 0.00 -0.05 -0.00 5 1 0.44 0.31 -0.07 0.21 0.16 -0.03 0.57 0.39 -0.07 6 6 -0.06 -0.07 0.02 -0.02 -0.05 -0.00 0.12 0.02 0.01 7 1 0.24 0.33 0.12 -0.14 0.23 0.07 -0.22 -0.05 -0.02 8 1 0.21 0.22 -0.16 0.07 0.13 -0.19 -0.15 -0.12 -0.06 9 6 0.08 -0.02 -0.04 0.02 0.02 0.05 -0.09 0.02 0.00 10 1 -0.18 0.07 0.19 0.10 -0.01 -0.22 0.11 -0.05 -0.13 11 1 -0.38 0.25 0.03 -0.04 -0.22 -0.02 0.21 -0.18 -0.04 12 6 0.01 -0.02 -0.02 -0.03 0.03 0.05 0.01 0.00 -0.02 13 1 -0.20 0.18 0.01 0.61 -0.48 -0.06 -0.16 0.10 0.02 14 6 0.00 0.00 0.02 -0.01 0.00 -0.06 0.00 -0.00 0.01 15 1 -0.01 0.00 0.02 -0.21 0.16 -0.01 0.15 -0.12 -0.02 16 1 -0.05 0.04 -0.09 -0.02 0.01 -0.05 0.07 -0.05 0.13 28 29 30 A A A Frequencies -- 1311.4680 1341.2171 1348.8742 Red. masses -- 1.2264 1.2606 1.3537 Frc consts -- 1.2428 1.3361 1.4512 IR Inten -- 41.5117 4.0610 3.5741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.06 -0.00 -0.01 -0.06 0.00 0.01 2 1 0.23 0.20 -0.03 -0.31 -0.31 0.05 0.28 0.28 -0.04 3 1 0.29 -0.15 -0.03 -0.42 0.25 0.04 0.37 -0.23 -0.03 4 6 -0.02 -0.00 0.01 0.04 0.04 -0.01 -0.03 -0.04 0.00 5 1 0.04 0.04 -0.02 -0.12 -0.10 0.02 0.09 0.07 -0.01 6 6 -0.05 -0.07 -0.03 -0.06 -0.04 0.00 0.06 0.07 0.02 7 1 0.23 0.15 0.04 0.08 0.03 0.02 -0.16 -0.06 -0.02 8 1 0.37 0.18 0.11 0.05 0.04 -0.01 -0.30 -0.14 -0.11 9 6 -0.08 0.06 0.01 0.06 -0.02 -0.01 0.08 -0.06 -0.02 10 1 0.37 -0.12 -0.00 -0.02 0.01 0.02 -0.25 0.08 -0.04 11 1 0.29 -0.12 -0.03 -0.13 0.06 0.01 -0.22 0.07 0.02 12 6 -0.01 0.02 -0.02 -0.04 0.03 0.02 -0.04 0.03 0.02 13 1 -0.05 0.03 -0.01 0.11 -0.08 -0.02 0.09 -0.07 -0.01 14 6 -0.01 0.00 -0.00 -0.04 0.03 -0.03 -0.04 0.03 -0.03 15 1 0.29 -0.23 -0.06 0.34 -0.28 -0.11 0.28 -0.24 -0.09 16 1 0.16 -0.10 0.30 0.21 -0.12 0.44 0.18 -0.10 0.37 31 32 33 A A A Frequencies -- 1790.0096 1790.3810 2662.5496 Red. masses -- 8.8375 8.8468 1.0795 Frc consts -- 16.6837 16.7081 4.5090 IR Inten -- 28.0392 9.9072 22.7014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.40 -0.04 0.05 -0.38 -0.04 0.05 -0.00 -0.00 0.00 2 1 -0.11 0.20 0.00 -0.10 0.20 0.00 -0.00 0.00 0.00 3 1 -0.07 -0.19 0.02 -0.07 -0.19 0.02 -0.00 -0.00 0.00 4 6 0.44 0.10 -0.06 0.42 0.10 -0.06 0.00 0.00 -0.00 5 1 0.08 -0.20 -0.00 0.08 -0.18 -0.00 0.03 -0.04 -0.00 6 6 -0.04 -0.03 0.01 -0.03 -0.04 0.01 0.02 -0.02 -0.05 7 1 0.00 -0.05 -0.04 0.01 -0.05 -0.04 -0.00 -0.16 0.55 8 1 0.05 0.05 0.03 0.05 0.02 0.01 -0.24 0.35 0.18 9 6 -0.04 0.03 0.01 0.03 -0.04 -0.01 -0.01 -0.04 0.03 10 1 -0.04 -0.03 0.05 0.04 0.00 -0.05 0.16 0.42 0.03 11 1 0.06 -0.02 -0.01 -0.06 0.01 0.01 0.01 0.12 -0.48 12 6 0.33 -0.25 0.13 -0.35 0.26 -0.14 -0.00 -0.00 -0.00 13 1 -0.01 0.03 0.20 0.01 -0.03 -0.21 0.01 -0.00 0.04 14 6 -0.28 0.21 -0.16 0.29 -0.22 0.17 -0.00 0.00 -0.00 15 1 -0.01 -0.02 -0.22 0.01 0.02 0.23 0.00 -0.00 0.00 16 1 -0.12 0.11 0.12 0.12 -0.11 -0.13 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 2669.9124 2723.7899 2724.4730 Red. masses -- 1.0840 1.0744 1.0779 Frc consts -- 4.5527 4.6965 4.7140 IR Inten -- 57.3587 33.4159 27.5388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.06 -0.00 0.00 -0.02 0.00 2 1 -0.00 0.00 -0.00 0.34 -0.37 -0.03 -0.11 0.12 0.01 3 1 0.00 0.00 -0.00 -0.26 -0.43 0.05 0.08 0.13 -0.01 4 6 0.00 -0.00 0.00 0.03 -0.03 -0.00 -0.01 0.01 0.00 5 1 -0.03 0.03 0.00 -0.36 0.47 0.02 0.10 -0.14 -0.01 6 6 -0.02 0.02 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 7 1 -0.00 0.13 -0.43 -0.01 -0.04 0.18 0.00 0.01 -0.06 8 1 0.26 -0.37 -0.20 0.08 -0.11 -0.07 -0.02 0.03 0.02 9 6 -0.02 -0.05 0.03 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.20 0.54 0.04 -0.03 -0.08 -0.00 -0.05 -0.14 -0.00 11 1 0.00 0.10 -0.44 0.00 0.02 -0.06 0.00 0.04 -0.11 12 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 13 1 0.01 -0.00 0.06 0.02 -0.00 0.16 0.08 -0.01 0.53 14 6 -0.00 0.00 -0.00 -0.01 0.01 0.02 -0.02 0.02 0.06 15 1 -0.00 0.00 -0.00 -0.03 0.01 -0.15 -0.12 0.04 -0.53 16 1 -0.00 0.00 0.00 0.10 -0.09 -0.07 0.36 -0.31 -0.25 37 38 39 A A A Frequencies -- 2735.7682 2737.7877 2753.1703 Red. masses -- 1.0546 1.0608 1.0817 Frc consts -- 4.6506 4.6847 4.8310 IR Inten -- 6.5864 5.0484 114.7763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.19 0.21 0.02 -0.12 0.13 0.01 -0.19 0.19 0.02 3 1 0.13 0.21 -0.02 0.09 0.15 -0.02 0.18 0.30 -0.03 4 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.03 -0.05 -0.00 5 1 -0.10 0.12 0.01 -0.10 0.12 0.01 -0.43 0.56 0.03 6 6 -0.01 0.03 -0.01 -0.02 0.02 -0.02 0.01 -0.02 0.00 7 1 -0.02 -0.10 0.43 -0.01 -0.09 0.39 0.01 0.05 -0.23 8 1 0.27 -0.38 -0.23 0.17 -0.24 -0.15 -0.17 0.25 0.15 9 6 0.00 0.02 0.02 -0.01 -0.02 -0.04 0.00 -0.01 -0.01 10 1 -0.14 -0.38 -0.00 0.16 0.42 -0.00 0.04 0.10 0.00 11 1 0.02 0.11 -0.35 -0.02 -0.15 0.50 -0.01 -0.03 0.09 12 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.02 13 1 0.02 -0.00 0.11 -0.04 0.01 -0.24 0.04 -0.00 0.27 14 6 0.00 -0.01 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.01 15 1 0.04 -0.01 0.17 -0.05 0.02 -0.24 0.02 -0.01 0.09 16 1 -0.09 0.08 0.06 0.15 -0.13 -0.11 -0.09 0.08 0.07 40 41 42 A A A Frequencies -- 2755.1941 2792.7751 2794.8479 Red. masses -- 1.0810 1.0550 1.0552 Frc consts -- 4.8348 4.8480 4.8564 IR Inten -- 98.1352 192.3756 41.1705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.04 -0.00 0.00 -0.05 -0.00 0.01 2 1 0.06 -0.06 -0.00 0.26 -0.31 -0.02 0.37 -0.45 -0.03 3 1 -0.06 -0.10 0.01 0.18 0.35 -0.03 0.26 0.51 -0.05 4 6 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.15 -0.20 -0.01 0.01 -0.02 -0.00 0.03 -0.03 -0.00 6 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.00 -0.04 0.16 0.00 -0.00 0.01 -0.00 -0.01 0.03 8 1 0.07 -0.10 -0.06 0.01 -0.01 -0.00 0.02 -0.03 -0.01 9 6 -0.01 -0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.08 0.22 -0.00 0.01 0.02 0.00 -0.01 -0.02 -0.00 11 1 -0.02 -0.10 0.33 -0.00 -0.01 0.03 0.00 0.01 -0.03 12 6 -0.01 -0.00 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.11 -0.01 0.72 0.01 -0.00 0.04 -0.01 0.00 -0.03 14 6 0.01 -0.01 -0.03 -0.04 0.03 -0.02 0.03 -0.02 0.02 15 1 0.06 -0.02 0.23 0.10 -0.02 0.58 -0.07 0.02 -0.40 16 1 -0.21 0.19 0.15 0.36 -0.32 -0.30 -0.25 0.22 0.21 ------------------- - 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 -- 207.155861072.618901189.87754 X 0.99997 -0.00794 0.00200 Y 0.00794 0.99997 0.00021 Z -0.00201 -0.00019 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41811 0.08075 0.07279 Rotational constants (GHZ): 8.71200 1.68256 1.51675 Zero-point vibrational energy 344223.9 (Joules/Mol) 82.27149 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.83 52.64 127.32 374.27 481.57 (Kelvin) 562.13 703.37 811.38 873.52 1216.55 1258.65 1327.73 1356.60 1398.40 1433.33 1495.51 1496.84 1580.79 1590.99 1660.64 1742.80 1769.52 1814.34 1817.67 1841.88 1851.35 1864.95 1886.91 1929.71 1940.73 2575.42 2575.96 3830.81 3841.41 3918.93 3919.91 3936.16 3939.07 3961.20 3964.11 4018.18 4021.16 Zero-point correction= 0.131108 (Hartree/Particle) Thermal correction to Energy= 0.138744 Thermal correction to Enthalpy= 0.139688 Thermal correction to Gibbs Free Energy= 0.097677 Sum of electronic and zero-point Energies= 0.160978 Sum of electronic and thermal Energies= 0.168614 Sum of electronic and thermal Enthalpies= 0.169558 Sum of electronic and thermal Free Energies= 0.127547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.063 26.048 88.420 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.072 Vibrational 85.285 20.087 22.219 Vibration 1 0.593 1.985 6.144 Vibration 2 0.594 1.982 5.436 Vibration 3 0.601 1.957 3.693 Vibration 4 0.668 1.746 1.661 Vibration 5 0.716 1.606 1.237 Vibration 6 0.758 1.490 0.997 Vibration 7 0.845 1.275 0.687 Vibration 8 0.920 1.109 0.516 Vibration 9 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.118013D-44 -44.928072 -103.450709 Total V=0 0.238424D+16 15.377350 35.407657 Vib (Bot) 0.219363D-57 -57.658836 -132.764376 Vib (Bot) 1 0.808970D+01 0.907932 2.090591 Vib (Bot) 2 0.565615D+01 0.752521 1.732743 Vib (Bot) 3 0.232406D+01 0.366247 0.843315 Vib (Bot) 4 0.746631D+00 -0.126894 -0.292184 Vib (Bot) 5 0.556607D+00 -0.254451 -0.585896 Vib (Bot) 6 0.459285D+00 -0.337918 -0.778084 Vib (Bot) 7 0.339496D+00 -0.469165 -1.080293 Vib (Bot) 8 0.274543D+00 -0.561390 -1.292649 Vib (Bot) 9 0.244139D+00 -0.612363 -1.410018 Vib (V=0) 0.443186D+03 2.646586 6.093989 Vib (V=0) 1 0.860514D+01 0.934758 2.152359 Vib (V=0) 2 0.617820D+01 0.790862 1.821027 Vib (V=0) 3 0.287723D+01 0.458975 1.056830 Vib (V=0) 4 0.139859D+01 0.145689 0.335462 Vib (V=0) 5 0.124821D+01 0.096286 0.221707 Vib (V=0) 6 0.117893D+01 0.071487 0.164605 Vib (V=0) 7 0.110437D+01 0.043113 0.099271 Vib (V=0) 8 0.107042D+01 0.029552 0.068047 Vib (V=0) 9 0.105642D+01 0.023837 0.054886 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.184064D+06 5.264968 12.123037 hexadiene gauche3 pm6 IR Spectrum 22222222 22 11 1111111111 1 1111 77777777 66 77 3332222222 1 1000 99 99 88 6 5 4 3 3 2 99553322 76 99 4419886631 5 0943 97 42 74 0 6 8 9 3 6 8 32 53538644 03 00 9116703101 4 6909 62 33 56 7 4 9 1 5 0 8 76 XXXXXXXX XX XX XXXXXXXXXX X XXXX XX XX XX X X X X X X XX XXXX XX XX X X XX XX XX X XXXX XX X X X XX XX X XXXX X X XX XXX X XX XXX X XX XXX XX XXX XX XXX XX XXX XX X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000166 -0.000000528 0.000002182 2 1 -0.000001016 -0.000000550 -0.000001414 3 1 -0.000001117 0.000000005 -0.000000827 4 6 0.000000871 -0.000002409 0.000002663 5 1 -0.000001123 -0.000000115 -0.000001322 6 6 0.000012315 -0.000002372 -0.000000149 7 1 0.000001251 0.000001488 0.000002244 8 1 -0.000000117 0.000001693 0.000000447 9 6 -0.000002126 -0.000003927 -0.000010296 10 1 0.000001008 0.000000850 0.000000205 11 1 0.000001872 0.000000291 -0.000002261 12 6 -0.000005275 -0.000002338 0.000008107 13 1 0.000000863 0.000001959 0.000002503 14 6 -0.000011450 0.000001687 -0.000002220 15 1 0.000001862 0.000001670 -0.000000610 16 1 0.000002015 0.000002595 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012315 RMS 0.000003534 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 1 10:36:57 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 0.000015399 RMS 0.000002954 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 --- 0.00021 0.00029 0.00166 0.01993 0.01998 Eigenvalues --- 0.02205 0.02225 0.03330 0.03352 0.03937 Eigenvalues --- 0.03960 0.04557 0.04565 0.07393 0.07956 Eigenvalues --- 0.08575 0.08576 0.10065 0.10474 0.10653 Eigenvalues --- 0.10895 0.11221 0.11293 0.14224 0.14263 Eigenvalues --- 0.16835 0.17145 0.25347 0.25370 0.26838 Eigenvalues --- 0.26921 0.27045 0.27304 0.27599 0.27681 Eigenvalues --- 0.28220 0.28249 0.35440 0.41330 0.45731 Eigenvalues --- 0.78788 0.78822 Angle between quadratic step and forces= 82.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016086 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.24D-04 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 2.03963 0.00000 0.00000 -0.00000 -0.00000 2.03963 R2 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R3 2.51637 0.00000 0.00000 0.00000 0.00000 2.51637 R4 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R5 2.83639 0.00000 0.00000 0.00001 0.00001 2.83640 R6 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10003 R7 2.09679 0.00000 0.00000 0.00001 0.00001 2.09680 R8 2.90252 -0.00001 0.00000 -0.00004 -0.00004 2.90248 R9 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 R10 2.09728 -0.00000 0.00000 -0.00000 -0.00000 2.09727 R11 2.83611 -0.00002 0.00000 -0.00003 -0.00003 2.83608 R12 2.06329 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R13 2.51642 -0.00001 0.00000 -0.00001 -0.00001 2.51641 R14 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04030 R15 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.96904 -0.00000 0.00000 -0.00001 -0.00001 1.96902 A2 2.16513 0.00000 0.00000 0.00001 0.00001 2.16514 A3 2.14901 0.00000 0.00000 0.00000 0.00000 2.14902 A4 2.12312 -0.00000 0.00000 -0.00001 -0.00001 2.12310 A5 2.15541 0.00000 0.00000 -0.00000 -0.00000 2.15541 A6 2.00458 0.00000 0.00000 0.00001 0.00001 2.00460 A7 1.89912 0.00000 0.00000 0.00002 0.00002 1.89914 A8 1.93240 0.00000 0.00000 -0.00001 -0.00001 1.93239 A9 1.96287 0.00000 0.00000 0.00002 0.00002 1.96289 A10 1.83699 -0.00000 0.00000 -0.00002 -0.00002 1.83697 A11 1.92342 -0.00000 0.00000 -0.00001 -0.00001 1.92341 A12 1.90493 -0.00000 0.00000 0.00000 0.00000 1.90493 A13 1.90933 0.00000 0.00000 0.00001 0.00001 1.90934 A14 1.91014 0.00000 0.00000 0.00002 0.00002 1.91016 A15 1.96922 -0.00000 0.00000 -0.00001 -0.00001 1.96922 A16 1.83795 -0.00000 0.00000 -0.00001 -0.00001 1.83794 A17 1.89504 0.00000 0.00000 -0.00000 -0.00000 1.89504 A18 1.93733 -0.00000 0.00000 -0.00001 -0.00001 1.93732 A19 2.00571 -0.00000 0.00000 -0.00001 -0.00001 2.00570 A20 2.15666 -0.00000 0.00000 -0.00000 -0.00000 2.15666 A21 2.12073 0.00000 0.00000 0.00001 0.00001 2.12074 A22 2.16391 0.00000 0.00000 0.00001 0.00001 2.16392 A23 2.15013 0.00000 0.00000 0.00000 0.00000 2.15013 A24 1.96914 -0.00000 0.00000 -0.00001 -0.00001 1.96913 D1 3.13770 0.00000 0.00000 0.00005 0.00005 3.13775 D2 -0.01760 0.00000 0.00000 0.00002 0.00002 -0.01758 D3 -0.00327 -0.00000 0.00000 0.00001 0.00001 -0.00325 D4 3.12462 -0.00000 0.00000 -0.00002 -0.00002 3.12460 D5 -1.55607 0.00000 0.00000 0.00033 0.00033 -1.55574 D6 0.45476 0.00000 0.00000 0.00031 0.00031 0.45507 D7 2.59103 0.00000 0.00000 0.00032 0.00032 2.59134 D8 1.57266 -0.00000 0.00000 0.00030 0.00030 1.57296 D9 -2.69969 -0.00000 0.00000 0.00028 0.00028 -2.69941 D10 -0.56342 -0.00000 0.00000 0.00028 0.00028 -0.56314 D11 -2.97759 -0.00000 0.00000 -0.00007 -0.00007 -2.97767 D12 -0.97216 0.00000 0.00000 -0.00007 -0.00007 -0.97223 D13 1.19417 -0.00000 0.00000 -0.00007 -0.00007 1.19409 D14 1.18328 -0.00000 0.00000 -0.00011 -0.00011 1.18318 D15 -3.09447 -0.00000 0.00000 -0.00010 -0.00010 -3.09457 D16 -0.92814 -0.00000 0.00000 -0.00010 -0.00010 -0.92825 D17 -0.82589 0.00000 0.00000 -0.00007 -0.00007 -0.82596 D18 1.17954 0.00000 0.00000 -0.00007 -0.00007 1.17947 D19 -2.93732 0.00000 0.00000 -0.00007 -0.00007 -2.93739 D20 0.63892 0.00000 0.00000 0.00017 0.00017 0.63909 D21 -2.51667 -0.00000 0.00000 0.00011 0.00011 -2.51656 D22 -1.48063 0.00000 0.00000 0.00017 0.00017 -1.48046 D23 1.64698 -0.00000 0.00000 0.00011 0.00011 1.64708 D24 2.79021 0.00000 0.00000 0.00019 0.00019 2.79040 D25 -0.36537 -0.00000 0.00000 0.00013 0.00013 -0.36525 D26 0.02049 -0.00000 0.00000 -0.00000 -0.00000 0.02049 D27 -3.12161 0.00000 0.00000 0.00010 0.00010 -3.12152 D28 -3.13599 -0.00000 0.00000 -0.00006 -0.00006 -3.13605 D29 0.00510 0.00000 0.00000 0.00003 0.00003 0.00513 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-1.302299D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0798 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3316 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R5 R(4,6) 1.501 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1113 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1096 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5359 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1115 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5008 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0918 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0797 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8176 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.053 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1294 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.6456 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.496 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.8542 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.8117 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.7185 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.4643 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.2519 -DE/DX = 0.0 ! ! A11 A(7,6,9) 110.2036 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1446 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.3965 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4427 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.8282 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.3069 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.5779 -DE/DX = 0.0 ! ! A18 A(11,9,12) 111.0009 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.9187 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.5675 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.5089 -DE/DX = 0.0 ! ! A22 A(12,14,15) 123.983 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1933 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8236 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7769 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0081 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1872 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.0278 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -89.1565 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 26.0557 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 148.4549 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 90.107 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -154.6808 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -32.2816 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.6035 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.7005 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 68.4206 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.7972 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.2998 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -53.1787 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -47.32 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 67.5829 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -168.2959 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 36.6073 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -144.1944 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -84.8336 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 94.3648 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 159.8674 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -20.9343 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.174 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.8553 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.6788 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 0.4 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 0.254294D+00 0.646352D+00 0.215600D+01 x 0.466129D-01 0.118478D+00 0.395201D+00 y 0.249961D+00 0.635337D+00 0.211926D+01 z -0.352646D-02 -0.896336D-02 -0.298986D-01 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 0.467014D+02 0.692043D+01 0.770001D+01 aniso 0.417926D+02 0.619303D+01 0.689067D+01 xx 0.710164D+02 0.105235D+02 0.117090D+02 yx -0.989934D+01 -0.146693D+01 -0.163218D+01 yy 0.401891D+02 0.595541D+01 0.662628D+01 zx 0.173831D+01 0.257592D+00 0.286609D+00 zy -0.242979D+01 -0.360058D+00 -0.400618D+00 zz 0.288986D+02 0.428233D+01 0.476473D+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) -0.145209D+02 -0.125450D+00 -0.465594D-01 _|_(z) -0.484031D+01 -0.418165D-01 -0.155198D-01 x 0.274556D+02 0.237195D+00 0.880325D-01 y -0.117576D+03 -0.101576D+01 -0.376990D+00 z -0.726047D+02 -0.627248D+00 -0.232797D+00 || 0.281775D+02 0.243431D+00 0.903472D-01 xxx 0.186182D+02 0.160847D+00 0.596967D-01 xxy -0.328943D+02 -0.284181D+00 -0.105471D+00 yxy -0.914063D+01 -0.789679D-01 -0.293082D-01 yyy -0.100020D+02 -0.864094D-01 -0.320700D-01 xxz -0.164178D+02 -0.141837D+00 -0.526414D-01 yxz 0.146616D+02 0.126665D+00 0.470103D-01 yyz -0.547407D+01 -0.472917D-01 -0.175519D-01 zxz -0.325711D+00 -0.281389D-02 -0.104435D-02 zyz 0.370447D+01 0.320037D-01 0.118779D-01 zzz -0.230970D+01 -0.199540D-01 -0.740573D-02 ---------------------------------------------------------------------- Dipole orientation: 6 -4.82815228 1.02226330 -1.96298562 1 -6.39507304 0.99106475 -0.65766283 1 -5.41690395 1.27648512 -3.90011357 6 -2.41926467 0.77425711 -1.27898999 1 -0.89018778 0.81023635 -2.66585663 6 -1.58061045 0.46004876 1.41230336 1 -1.25713162 2.35974399 2.24697573 1 -3.10453099 -0.39833138 2.56875978 6 0.81739450 -1.15860982 1.64493191 1 1.16925525 -1.59729379 3.66859626 1 0.49850284 -3.01532168 0.72324904 6 3.11576457 0.12096447 0.58488246 1 3.19477895 2.15981915 0.89143576 6 4.95825673 -1.10059278 -0.61735669 1 4.95346728 -3.11021153 -0.96980474 1 6.62347488 -0.17313154 -1.34604865 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.254294D+00 0.646352D+00 0.215600D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.254294D+00 0.646352D+00 0.215600D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.467014D+02 0.692043D+01 0.770001D+01 aniso 0.417926D+02 0.619303D+01 0.689067D+01 xx 0.712880D+02 0.105638D+02 0.117538D+02 yx -0.100183D+02 -0.148455D+01 -0.165179D+01 yy 0.311033D+02 0.460903D+01 0.512824D+01 zx -0.328810D+01 -0.487245D+00 -0.542134D+00 zy 0.259444D+01 0.384457D+00 0.427766D+00 zz 0.377128D+02 0.558846D+01 0.621800D+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) -0.219065D+02 -0.189255D+00 -0.702401D-01 _|_(z) -0.730216D+01 -0.630849D-01 -0.234134D-01 x 0.613113D+02 0.529682D+00 0.196586D+00 y 0.639753D+02 0.552697D+00 0.205128D+00 z -0.109532D+03 -0.946274D+00 -0.351200D+00 || 0.281775D+02 0.243431D+00 0.903472D-01 xxx 0.440630D+02 0.380670D+00 0.141282D+00 xxy 0.128919D+02 0.111376D+00 0.413360D-01 yxy -0.662015D+01 -0.571929D-01 -0.212266D-01 yyy 0.434698D+01 0.375545D-01 0.139380D-01 xxz -0.258832D+02 -0.223611D+00 -0.829908D-01 yxz -0.597884D+01 -0.516525D-01 -0.191703D-01 yyz 0.684767D+01 0.591586D-01 0.219561D-01 zxz -0.170058D+02 -0.146917D+00 -0.545266D-01 zyz 0.408627D+01 0.353022D-01 0.131021D-01 zzz -0.174753D+02 -0.150973D+00 -0.560321D-01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX1-137-2-4\Freq\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P Geom =AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq\\hexadiene gauc he3 pm6\\0,1\C,-2.7571439455,-0.5433132553,-0.0490052667\H,-3.42843813 51,0.2868306774,0.1096347724\H,-3.2705634039,-1.4912853722,-0.10991690 76\C,-1.4355221542,-0.4230875773,-0.1586833482\H,-0.7919437031,-1.2919 37158,-0.315540855\C,-0.7154120308,0.8923668752,-0.0963440109\H,-0.652 7806939,1.3155645469,-1.1219907369\H,-1.2991886535,1.6320748254,0.4894 83685\C,0.6893896248,0.7642070573,0.5113034734\H,1.1079522304,1.778124 026,0.6905081338\H,0.6165070615,0.2957661205,1.5147855648\C,1.63765091 79,0.0042698696,-0.3694411273\H,1.5106426467,0.1778860235,-1.439884400 6\C,2.5809274898,-0.8122928377,0.0960646347\H,2.738597069,-1.016645606 1,1.1444375694\H,3.2717416801,-1.3424182151,-0.5425411803\\Version=ES6 4L-G16RevC.01\State=1-A\HF=0.0298702\RMSD=6.266e-10\RMSF=3.534e-06\Zer oPoint=0.131108\Thermal=0.1387435\ETot=0.1686137\HTot=0.1695579\GTot=0 .1275468\Dipole=0.0466129,0.2499609,-0.0035265\DipoleDeriv=-0.6171535, -0.0773411,-0.0082064,-0.0705256,-0.4831485,-0.0038609,-0.0061509,0.00 28467,-0.4868043,0.2135439,-0.0249155,-0.0011488,-0.1191667,0.1464832, 0.0017159,-0.0161725,-0.0026722,0.1973834,0.1781668,0.0314429,0.004621 9,0.1369147,0.2054022,-0.0062899,0.0223599,-0.0029467,0.1846421,0.1236 937,0.1633637,-0.0232138,0.2711834,0.1000283,-0.0272951,-0.0255498,-0. 000111,-0.0398692,0.1442192,-0.0629498,-0.0067591,-0.1051983,0.1201849 ,0.0115924,-0.0102328,0.0107701,0.1364732,-0.2441913,0.0959955,0.07698 81,-0.0227187,-0.375609,0.0313911,0.1432074,0.015929,-0.3351309,0.0972 928,-0.0365851,0.0044893,-0.0253981,0.1544361,-0.0181942,-0.0277318,-0 .0315292,0.1763237,0.0907798,-0.0365687,-0.0170984,-0.0126169,0.155987 3,0.0025014,-0.0409225,0.0066361,0.158964,-0.1998781,-0.0777927,0.0028 808,-0.0638813,-0.4196409,0.0146836,0.0374599,-0.0757644,-0.3502405,0. 0862119,0.0558843,0.0026918,0.0375538,0.1809253,0.0019148,0.0001864,0. 0136445,0.1490692,0.1072711,0.0294365,-0.0034403,0.0301236,0.1523242,- 0.0170027,-0.0019375,0.009084,0.1698651,0.1157009,-0.1530817,-0.074508 4,-0.1753118,0.093322,0.0485414,-0.1442427,0.105533,-0.0475739,0.10285 88,0.0350278,0.0147589,0.0461774,0.1035742,-0.0197792,0.0609026,-0.056 9246,0.1829007,-0.6054752,0.0595907,0.0255337,0.0775682,-0.5122692,-0. 0236065,0.000234,0.0058704,-0.4476223,0.1704868,0.0284297,0.0145704,0. 0220682,0.1757768,-0.0140963,0.1032747,-0.0695801,0.2087392,0.2364654, -0.0299219,-0.0121617,-0.0267663,0.2022089,0.0177837,-0.0946665,0.0692 02,0.1428821\Polar=71.0164015,-9.8993377,40.1890751,1.7383144,-2.42978 89,28.8985881\HyperPolar=18.6181929,-32.894319,-9.1406283,-10.0019913, -16.4177931,14.661576,-5.4740719,-0.325711,3.7044675,-2.3096976\PG=C01 [X(C6H10)]\NImag=0\\0.86734111,0.04536709,0.42125044,-0.06401316,0.02 965740,0.13737363,-0.10683037,0.08949223,0.01632536,0.14171291,0.09204 213,-0.15031212,-0.02118282,-0.10995660,0.17212596,0.01662394,-0.02099 820,-0.04675994,-0.02378864,0.02762492,0.02794399,-0.07583642,-0.07682 286,-0.00553431,0.00599674,0.00910581,0.00125950,0.10356979,-0.0795791 2,-0.18427849,-0.00893925,-0.00370826,-0.02420760,-0.00339091,0.099610 95,0.21376481,-0.00603329,-0.00913582,-0.04134514,-0.00022462,-0.00457 044,0.00773366,0.00382275,0.01268353,0.02328791,-0.61382267,-0.0457521 5,0.04664589,-0.03701773,0.01003615,0.00503957,-0.03033982,-0.01638857 ,0.00155954,0.89653024,-0.03980583,-0.07252981,0.00210757,0.02478772,0 .00276601,-0.00282194,-0.03146673,-0.00709587,0.00169147,0.06554459,0. 48560442,0.04702094,0.00219354,-0.06157857,0.00707422,-0.00138972,0.00 615430,-0.00023097,0.00016481,0.00513485,-0.06038989,0.02801850,0.1625 9838,-0.03692841,0.02487389,0.00685241,-0.00282660,-0.00023960,0.00108 229,-0.00072497,-0.00004567,-0.00026007,-0.09596658,0.08519578,0.01438 253,0.13206860,0.01020555,0.00052166,-0.00165800,-0.00021063,-0.000113 53,-0.00101486,-0.00011985,0.00109025,0.00053535,0.08738558,-0.1499671 6,-0.01990530,-0.09973084,0.18972740,0.00550223,-0.00293797,0.00585708 ,0.00111534,-0.00100776,0.00905823,-0.00030147,0.00051704,-0.00351702, 0.01469658,-0.02002839,-0.04763508,-0.02079509,0.02818960,0.02888955,- 0.03162093,-0.03379044,0.00025339,-0.00068093,-0.00011889,-0.00017687, -0.00246949,-0.00013981,0.00099455,-0.09293064,-0.07215749,-0.00301145 ,0.00614719,0.00564450,0.00009187,0.47435741,-0.02616056,-0.01056037,0 .00021038,0.00018606,-0.00016095,0.00055520,0.00004581,0.00083798,-0.0 0123852,-0.06742793,-0.19962361,-0.00642986,-0.00718893,-0.03672833,-0 .00353345,0.02334720,0.47285841,0.00247083,0.00185664,0.00676191,-0.00 052750,0.00078415,-0.00434739,0.00092527,-0.00125409,0.00850640,-0.005 33707,-0.00950647,-0.06197209,-0.00055522,-0.00559740,0.00740234,0.017 81077,0.00895129,0.40565021,-0.00092716,-0.00059021,-0.00022454,-0.000 02530,-0.00032728,0.00039962,-0.00006151,0.00017809,-0.00055225,-0.001 01185,-0.01133947,0.01119788,0.00002138,-0.00022455,-0.00016738,-0.033 22403,-0.00557902,0.01269126,0.04699660,-0.00015365,-0.00105725,-0.000 12121,0.00004673,0.00003222,0.00064024,-0.00025239,0.00008684,-0.00123 608,-0.01245433,-0.02284623,0.02415236,-0.00025614,-0.00083763,-0.0004 8028,-0.00362877,-0.05723620,0.06221063,0.00801999,0.07610215,-0.00088 026,-0.00043655,-0.00025380,0.00017467,-0.00004162,0.00006656,0.000026 58,0.00013715,0.00008100,0.00725462,0.01386942,-0.00340962,-0.00030224 ,0.00004749,-0.00004874,0.00904110,0.06046763,-0.18265289,-0.00753631, -0.08187295,0.22582092,-0.00098153,-0.00116855,-0.00011684,-0.00046139 ,-0.00045050,-0.00012067,0.00003868,0.00008150,0.00006051,0.00790447,- 0.00576270,-0.00449655,-0.00061580,-0.00127043,0.00033987,-0.08244220, 0.06091579,0.04855422,0.00015284,0.00264868,0.00716517,0.11046158,-0.0 0036837,-0.00090065,-0.00025916,-0.00074146,0.00004650,-0.00035090,0.0 0015451,-0.00020094,0.00048010,0.00399380,-0.03506706,-0.01718437,-0.0 0106094,-0.00225994,0.00001766,0.06071832,-0.10997801,-0.06220012,-0.0 0062694,0.00493776,0.00007018,-0.07466607,0.14586274,-0.00046906,0.000 00980,-0.00022960,-0.00018991,-0.00014488,0.00021550,0.00004204,0.0000 0538,0.00007993,0.00028692,-0.00869317,0.00074564,0.00010065,0.0000849 4,0.00034597,0.05024075,-0.06462188,-0.08473992,0.01297438,-0.01102442 ,-0.02012918,-0.05730797,0.08033225,0.09738464,-0.00040423,-0.00136003 ,-0.00039209,0.00015906,-0.00013260,-0.00020073,-0.00011308,0.00005283 ,0.00056049,-0.02794461,-0.01484600,-0.00996562,-0.00035442,-0.0007010 3,-0.00019222,-0.16896044,0.01341671,-0.05181405,-0.00785599,0.0047221 7,-0.01316347,-0.02992659,0.01237514,-0.00376271,0.47864929,-0.0017791 2,-0.00191886,0.00014839,0.00015718,-0.00032425,-0.00021157,-0.0001863 6,0.00006785,0.00080101,-0.02398946,-0.00189297,-0.00937491,-0.0009522 4,-0.00098139,-0.00043082,0.01097328,-0.05551275,0.00439158,0.00916910 ,0.00066192,0.00750038,0.01845479,-0.00314037,0.00349405,-0.03515649,0 .42281776,-0.00022086,-0.00005045,0.00032167,0.00003522,-0.00010509,-0 .00010092,0.00001459,0.00010842,-0.00003720,-0.00796405,-0.00466279,0. 00070302,-0.00047947,-0.00068207,-0.00022976,-0.05205929,0.00627324,-0 .08052635,-0.02662138,0.00756790,-0.01911125,0.00712349,-0.00136737,0. 00597402,-0.01051054,0.01755723,0.45226338,-0.00021633,-0.00037806,0.0 0008961,0.00001174,-0.00003587,-0.00007328,-0.00005450,-0.00000844,0.0 0015420,-0.00258859,0.00019733,-0.00134544,-0.00000740,0.00017907,-0.0 0000581,-0.02345430,-0.02216653,-0.01075835,-0.00009408,-0.00018015,-0 .00042180,-0.00100675,-0.00037561,-0.00007085,-0.05613594,-0.05749334, -0.00942273,0.07825730,0.00022448,0.00014315,-0.00001509,-0.00007196,0 .00006530,0.00001977,-0.00001980,-0.00005992,-0.00004033,0.00013680,-0 .00002965,0.00016466,0.00000080,-0.00001828,-0.00001979,-0.00989720,-0 .00169688,-0.00393833,0.00008655,0.00034190,-0.00027295,0.00005249,0.0 0065226,0.00019332,-0.06190218,-0.18032349,-0.02530644,0.07224256,0.22 481753,-0.00005994,-0.00017678,-0.00004740,0.00000035,0.00000935,0.000 00982,-0.00003181,-0.00002427,0.00006492,-0.00133009,0.00015259,-0.000 34720,-0.00000151,0.00007401,0.00002481,-0.01195325,-0.01032368,-0.001 81097,-0.00060990,-0.00028626,-0.00030279,0.00010225,-0.00001032,0.000 52417,-0.01035109,-0.02394469,-0.03642209,0.01492153,0.03861180,0.0450 3416,0.00012550,0.00005078,0.00015795,-0.00003061,0.00004992,-0.000062 18,-0.00001517,-0.00003555,-0.00004791,-0.00039157,-0.00011821,-0.0007 3983,-0.00007348,-0.00018552,-0.00026973,-0.00822742,0.01126633,-0.025 15248,-0.00265951,0.00029743,-0.00122369,-0.00028731,0.00043559,-0.000 62827,-0.03533584,-0.00540232,0.01203373,0.00169462,-0.00699891,0.0065 1974,0.05134147,0.00007278,-0.00026064,0.00004132,0.00000070,0.0000928 3,-0.00003970,-0.00004642,-0.00002351,0.00001273,-0.00041075,0.0002313 9,-0.00035101,-0.00027997,-0.00010400,-0.00025751,0.00491654,0.0007331 1,0.00653368,0.00017646,0.00025446,0.00021967,0.00048400,-0.00017665,0 .00024935,-0.00520392,-0.06651206,0.07032523,-0.00582259,-0.01627519,0 .01832796,0.00070572,0.07682503,0.00029646,0.00019785,-0.00013145,-0.0 0005752,0.00007125,0.00006246,-0.00000744,-0.00009091,-0.00001703,-0.0 0080557,-0.00057195,-0.00047849,-0.00018861,-0.00023497,-0.00014796,-0 .01378584,0.00928650,-0.01897568,-0.00124635,0.00030256,-0.00057200,-0 .00024969,0.00031170,0.00025587,0.01093298,0.06764052,-0.17611979,0.00 203285,0.00630509,-0.00034981,-0.01350823,-0.08205098,0.22677828,0.000 22566,0.00026750,0.00002307,-0.00005772,0.00003413,-0.00000612,0.00000 606,-0.00006634,-0.00007185,-0.00230781,-0.00039619,0.00059651,-0.0005 1631,-0.00089013,-0.00020570,-0.03468680,0.01844380,0.00990992,-0.0007 9710,0.00075303,-0.00032047,-0.00269934,0.00023671,-0.00111481,-0.1262 1498,0.04897153,0.06536901,0.00557312,0.00563531,0.00163130,-0.0037499 4,0.00345053,0.01515815,0.57355538,-0.00030831,-0.00025297,0.00000503, 0.00008527,-0.00006740,-0.00002072,0.00002137,0.00011861,0.00003688,-0 .00045548,0.00059593,-0.00011800,-0.00031239,-0.00017199,-0.00007100,0 .01268842,-0.00185440,-0.00024185,0.00083018,-0.00051587,0.00049660,0. 00034988,0.00015564,-0.00007238,0.05272825,-0.10151179,-0.05273545,0.0 1330572,-0.02786210,-0.02245343,-0.00260009,0.00648441,-0.00007673,-0. 35371704,0.45564491,-0.00023504,-0.00023888,0.00003735,0.00007770,-0.0 0003980,-0.00003431,0.00001350,0.00009405,0.00002117,0.00040379,0.0004 7702,0.00011460,0.00000250,0.00014121,0.00006501,0.00075872,0.00148452 ,0.00735680,-0.00072343,0.00034452,0.00052091,-0.00117958,0.00013159,- 0.00051520,0.06937103,-0.05394408,-0.12671197,0.00421570,-0.01481534,- 0.00530423,0.02111328,-0.01121558,-0.02908513,0.08355735,-0.08812224,0 .51651650,0.00011965,-0.00005006,-0.00005697,-0.00001872,0.00004360,0. 00003271,-0.00002933,-0.00004686,0.00001589,-0.00019174,-0.00003143,-0 .00003121,-0.00018161,-0.00010201,0.00013218,-0.00091690,0.00016804,0. 00082982,-0.00059329,0.00050628,-0.00001003,0.00005754,-0.00001149,0.0 0004796,0.00092597,0.00444838,0.01858994,-0.00034513,0.00010289,0.0005 7649,-0.00072663,0.00113274,0.00099804,-0.03974180,-0.00202067,-0.0198 7774,0.04664176,0.00006595,-0.00008288,0.00000069,-0.00000900,0.000035 97,-0.00000611,-0.00002355,-0.00001370,-0.00000388,0.00003884,0.000063 53,0.00001897,-0.00019909,-0.00000290,0.00003948,0.00035203,-0.0001068 2,-0.00025063,0.00033206,-0.00001009,0.00002544,-0.00002321,0.00003990 ,-0.00006134,0.00479411,0.00436703,-0.01454540,0.00003028,0.00013127,- 0.00011993,0.00127759,-0.00074009,-0.00075559,-0.00207159,-0.04388770, 0.02764251,-0.02027537,0.04247702,-0.00004706,-0.00000351,-0.00006337, 0.00000831,-0.00001153,0.00002786,0.00000420,0.00000382,0.00002897,0.0 0001226,0.00004009,-0.00008806,0.00014357,0.00001973,0.00005044,0.0006 8180,0.00004502,-0.00022649,0.00031869,-0.00017124,0.00019546,-0.00015 014,-0.00000681,-0.00005155,0.00928805,-0.00542937,-0.02877428,0.00021 389,-0.00044921,-0.00047453,0.00110492,-0.00107625,-0.00106809,-0.0217 4753,0.02862550,-0.21019822,0.02473054,-0.03582570,0.26121857,-0.00050 940,-0.00011659,-0.00001316,0.00013387,-0.00013049,-0.00001277,0.00009 804,0.00017313,0.00004070,0.00006928,0.00034426,-0.00010856,0.00018654 ,-0.00005054,0.00009147,-0.00118437,0.00097234,0.00107348,0.00009805,- 0.00016978,0.00024869,-0.00020257,-0.00012344,-0.00019115,-0.02673639, 0.02959588,0.00512661,-0.00148734,-0.00006764,0.00025269,-0.00122566,0 .00039082,0.00023825,-0.33863272,0.24326678,-0.14233236,-0.00563619,0. 01147004,-0.01350440,0.53099144,0.00028481,0.00042201,0.00000517,-0.00 008870,0.00002084,0.00002112,0.00000500,-0.00015544,-0.00002427,-0.000 34792,-0.00030608,0.00007338,0.00027984,-0.00027570,-0.00000046,0.0007 2951,-0.00051221,-0.00138463,-0.00010476,0.00007224,-0.00020380,0.0002 4029,0.00005394,0.00024264,0.02774685,-0.01739112,-0.00387858,0.000685 61,-0.00003725,-0.00019102,0.00065999,-0.00048089,-0.00000869,0.243380 41,-0.26784817,0.12402770,0.01188115,-0.00431593,0.01303688,-0.3421460 8,0.42005174,-0.00000301,0.00007046,0.00013927,-0.00001677,-0.00000909 ,-0.00006438,0.00000710,0.00000252,-0.00004831,-0.00006270,-0.00003200 ,0.00009292,0.00009124,-0.00001422,-0.00019505,0.00099346,-0.00110627, -0.00027885,0.00013519,-0.00005705,-0.00024344,0.00027089,0.00003574,0 .00008797,0.01104046,-0.00913615,0.00888578,0.00043986,-0.00042358,-0. 00076739,0.00060954,-0.00068470,-0.00034331,-0.13742142,0.12032518,-0. 14137342,-0.02488810,0.02259796,-0.02083812,0.10188270,-0.10900332,0.4 7498450,0.00010303,-0.00003025,0.00001655,-0.00002609,0.00003547,-0.00 000763,-0.00002958,-0.00002707,-0.00001230,0.00002578,-0.00002688,0.00 003866,-0.00009419,0.00004418,-0.00004934,-0.00010652,0.00002023,0.000 14925,0.00003644,0.00002849,-0.00002964,-0.00003164,0.00003919,-0.0000 2058,-0.00208935,-0.00199031,-0.00040014,0.00032337,-0.00011832,-0.000 33307,-0.00061376,0.00052014,0.00043402,-0.00551681,0.01219867,-0.0255 5728,0.00234417,0.00581185,-0.00047225,-0.04194693,0.00094030,-0.02454 073,0.04329652,-0.00003249,-0.00010782,-0.00000192,0.00001359,0.000008 26,-0.00000106,-0.00000852,0.00002769,0.00000241,0.00006702,0.00007557 ,-0.00001212,-0.00006791,0.00005839,0.00000491,-0.00020991,0.00014529, 0.00009910,-0.00000111,0.00001648,0.00002371,-0.00004189,-0.00000330,- 0.00005293,-0.00179050,-0.00293368,0.00009015,0.00042759,-0.00038733,- 0.00020819,0.00048293,0.00001437,-0.00005659,0.01108572,-0.00402672,0. 02287848,0.00577841,0.00436721,0.00099216,0.00106426,-0.04592706,0.032 75361,-0.01977153,0.04226475,0.00019358,0.00007525,-0.00006173,-0.0000 4305,0.00004191,0.00003402,-0.00002566,-0.00007360,0.00000644,-0.00007 086,-0.00014547,0.00000338,-0.00009781,-0.00003462,0.00005550,0.000337 06,-0.00009070,-0.00027317,-0.00007309,0.00008254,-0.00003381,0.000021 31,0.00003309,0.00009283,-0.00037607,-0.00033803,-0.00016590,0.0002375 9,-0.00001771,0.00014096,0.00005708,-0.00000694,0.00040231,-0.01398888 ,0.01339797,-0.01857569,-0.00043328,0.00097845,-0.00062424,-0.02657646 ,0.03437141,-0.21595163,0.03709767,-0.04718149,0.25609481,0.00016221,0 .00000806,-0.00001319,-0.00003869,0.00004443,0.00001124,-0.00003524,-0 .00005078,-0.00000619,-0.00001682,-0.00011879,0.00000898,-0.00013377,0 .00002647,0.00001715,0.00040049,-0.00025919,-0.00027046,-0.00005545,0. 00007255,-0.00002288,0.00004003,0.00002095,0.00006251,0.00233735,0.005 17903,-0.00061365,-0.00046971,0.00059420,0.00066626,0.00017538,-0.0000 8690,-0.00024144,-0.02443908,0.02393988,0.01039115,-0.00170768,-0.0015 7113,-0.00058467,-0.11401573,0.05585364,0.07146265,0.00432564,0.003004 13,0.00374082,0.13347156,-0.00007532,-0.00007596,0.00000122,0.00001715 ,-0.00000802,-0.00000512,0.00000308,0.00004143,0.00000598,0.00002390,0 .00002175,-0.00002072,-0.00001638,0.00006351,-0.00000144,0.00057256,-0 .00060420,-0.00045371,0.00000091,-0.00000261,-0.00002984,0.00015583,-0 .00002176,0.00005935,0.00525612,0.00452801,0.00141187,-0.00060740,0.00 053874,0.00056282,0.00011435,-0.00006253,-0.00026914,0.02488270,-0.015 00065,-0.00884585,-0.00152380,-0.00232186,0.00021041,0.05552745,-0.083 37092,-0.05531929,0.00232576,0.00640804,-0.00109194,-0.08665663,0.0898 6705,-0.00014653,-0.00008288,-0.00002015,0.00003687,-0.00002867,0.0000 0068,0.00001615,0.00005625,0.00001912,0.00006146,0.00010569,-0.0000378 2,0.00002472,0.00004908,0.00002507,-0.00021669,0.00007042,0.00012584,0 .00003761,-0.00005144,0.00007277,-0.00001629,-0.00003324,-0.00004093,- 0.00046441,0.00127689,0.00005154,-0.00020702,0.00000400,0.00002750,0.0 0003608,-0.00002721,-0.00021004,-0.00136849,0.00102456,0.00716622,-0.0 0065629,0.00026523,0.00088558,0.07378416,-0.05708367,-0.10408670,0.013 68693,-0.00933055,-0.02114426,-0.08460836,0.06378554,0.11716559\\-0.00 000017,0.00000053,-0.00000218,0.00000102,0.00000055,0.00000141,0.00000 112,0.,0.00000083,-0.00000087,0.00000241,-0.00000266,0.00000112,0.0000 0011,0.00000132,-0.00001232,0.00000237,0.00000015,-0.00000125,-0.00000 149,-0.00000224,0.00000012,-0.00000169,-0.00000045,0.00000213,0.000003 93,0.00001030,-0.00000101,-0.00000085,-0.00000021,-0.00000187,-0.00000 029,0.00000226,0.00000527,0.00000234,-0.00000811,-0.00000086,-0.000001 96,-0.00000250,0.00001145,-0.00000169,0.00000222,-0.00000186,-0.000001 67,0.00000061,-0.00000202,-0.00000260,-0.00000075\\\@ The archive entry for this job was punched. IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU 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 10:36:57 2020.