Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche1.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche1.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2290669.pbs/Gau-431481.inp" -scrdir="/tmp/pbs.2290669.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 431482. 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_gauche1 %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 10:36:26 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) --------------------- hexadiene gauche1 pm6 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.66004 -0.99663 0.57281 H -0.87789 -1.1265 1.29424 H -2.47167 -1.69768 0.62084 C -1.63193 -0.04865 -0.3393 H -2.44127 0.0165 -1.04708 C -0.57444 1.02202 -0.5124 H -0.16267 0.95808 -1.51584 H -1.07628 1.98526 -0.45464 C 0.57401 1.02205 0.51256 H 1.07585 1.98528 0.45469 H 0.16218 0.95818 1.51596 C 1.63154 -0.04864 0.3397 H 2.44012 0.01584 1.04843 C 1.66078 -0.99572 -0.57331 H 0.87958 -1.1249 -1.29588 H 2.47255 -1.69663 -0.62109 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 10:36:27 2020, MaxMem= 8126464000 cpu: 12.2 elap: 0.6 (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) 1.072 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0771 estimate D2E/DX2 ! ! R5 R(4,6) 1.5148 estimate D2E/DX2 ! ! R6 R(6,7) 1.0865 estimate D2E/DX2 ! ! R7 R(6,8) 1.0877 estimate D2E/DX2 ! ! R8 R(6,9) 1.5393 estimate D2E/DX2 ! ! R9 R(9,10) 1.0877 estimate D2E/DX2 ! ! R10 R(9,11) 1.0865 estimate D2E/DX2 ! ! R11 R(9,12) 1.5148 estimate D2E/DX2 ! ! R12 R(12,13) 1.0772 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0719 estimate D2E/DX2 ! ! R15 R(14,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2581 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.5614 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1731 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8817 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1101 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9983 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.1783 estimate D2E/DX2 ! ! A8 A(4,6,8) 107.3242 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.4085 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0235 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4016 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.9907 estimate D2E/DX2 ! ! A13 A(6,9,10) 107.9883 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.3975 estimate D2E/DX2 ! ! A15 A(6,9,12) 116.4149 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.0264 estimate D2E/DX2 ! ! A17 A(10,9,12) 107.3245 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1751 estimate D2E/DX2 ! ! A19 A(9,12,13) 113.9956 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1163 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8779 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.5655 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1719 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2553 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.8784 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.3385 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0916 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.6914 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.7673 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -122.7366 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.6631 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -58.399 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.0971 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 177.1705 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -163.4982 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -48.5332 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 75.78 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 72.1856 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -172.8494 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -48.5362 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -42.7793 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 72.1856 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -163.5011 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 177.252 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -1.5631 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.1771 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -122.638 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -58.321 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.8639 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -2.3462 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 178.6728 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 178.89 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0909 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 10:36:27 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660040 -0.996633 0.572813 2 1 0 -0.877886 -1.126497 1.294235 3 1 0 -2.471674 -1.697683 0.620841 4 6 0 -1.631930 -0.048646 -0.339296 5 1 0 -2.441274 0.016497 -1.047079 6 6 0 -0.574440 1.022023 -0.512401 7 1 0 -0.162668 0.958076 -1.515844 8 1 0 -1.076283 1.985256 -0.454635 9 6 0 0.574014 1.022048 0.512556 10 1 0 1.075849 1.985284 0.454690 11 1 0 0.162175 0.958178 1.515959 12 6 0 1.631536 -0.048643 0.339700 13 1 0 2.440115 0.015835 1.048432 14 6 0 1.660779 -0.995718 -0.573309 15 1 0 0.879582 -1.124902 -1.295878 16 1 0 2.472553 -1.696628 -0.621094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071951 0.000000 3 H 1.073558 1.822052 0.000000 4 C 1.315831 2.097324 2.084792 0.000000 5 H 2.064173 3.038481 2.391923 1.077143 0.000000 6 C 2.535979 2.823500 3.504359 1.514788 2.186786 7 H 3.228854 3.571208 4.117036 2.134593 2.509653 8 H 3.207504 3.575040 4.082622 2.111588 2.467834 9 C 3.011594 2.708372 4.084713 2.595809 3.540559 10 H 4.048564 3.768965 5.116324 3.478412 4.301347 11 H 2.833951 2.340247 3.846036 2.770285 3.772781 12 C 3.433293 2.893113 4.431107 3.333354 4.302927 13 H 4.250009 3.517737 5.219641 4.302499 5.312168 14 C 3.513038 3.154306 4.358431 3.434187 4.251573 15 H 3.155652 3.130077 3.902923 2.895008 3.520338 16 H 4.358180 3.901151 5.097822 4.431934 5.221298 6 7 8 9 10 6 C 0.000000 7 H 1.086528 0.000000 8 H 1.087659 1.736651 0.000000 9 C 1.539313 2.158981 2.141660 0.000000 10 H 2.141633 2.544029 2.336353 1.087663 0.000000 11 H 2.158917 3.049156 2.543995 1.086512 1.736675 12 C 2.595907 2.770504 3.478505 1.514797 2.111604 13 H 3.540643 3.773302 4.301498 2.186769 2.468295 14 C 3.011842 2.833839 4.048679 2.536048 3.207070 15 H 2.708746 2.339544 3.769109 2.823685 3.574390 16 H 4.084978 3.846092 5.116465 3.504399 4.082226 11 12 13 14 15 11 H 0.000000 12 C 2.134548 0.000000 13 H 2.509104 1.077153 0.000000 14 C 3.229329 1.315824 2.064134 0.000000 15 H 3.572159 2.097352 3.038476 1.071944 0.000000 16 H 4.117382 2.084776 2.391840 1.073562 1.822021 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 1.660040 -0.996633 -0.572813 2 1 0 0.877886 -1.126497 -1.294235 3 1 0 2.471674 -1.697683 -0.620841 4 6 0 1.631930 -0.048646 0.339296 5 1 0 2.441274 0.016497 1.047079 6 6 0 0.574440 1.022023 0.512401 7 1 0 0.162668 0.958076 1.515844 8 1 0 1.076283 1.985256 0.454635 9 6 0 -0.574014 1.022048 -0.512556 10 1 0 -1.075849 1.985284 -0.454690 11 1 0 -0.162175 0.958178 -1.515959 12 6 0 -1.631536 -0.048643 -0.339700 13 1 0 -2.440115 0.015835 -1.048432 14 6 0 -1.660779 -0.995718 0.573309 15 1 0 -0.879582 -1.124902 1.295878 16 1 0 -2.472553 -1.696628 0.621094 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943445 2.5967310 2.1656695 Leave Link 202 at Thu Oct 1 10:36:27 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= 106.232047831 ECS= 2.918825461 EG= 0.288129996 EHC= 0.000550808 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.439554096 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 141.4384976336 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:27 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (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 10:36:28 2020, MaxMem= 8126464000 cpu: 1.1 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= 0.138639209975082 DIIS: error= 2.26D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.138639209975082 IErMin= 1 ErrMin= 2.26D-02 ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-02 BMatP= 3.41D-02 IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.43D-03 MaxDP=6.17D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.460055267887185E-01 Delta-E= -0.092633683186 Rises=F Damp=F DIIS: error= 6.47D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.460055267887185E-01 IErMin= 2 ErrMin= 6.47D-03 ErrMax= 6.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-03 BMatP= 3.41D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.47D-02 Coeff-Com: -0.351D+00 0.135D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.328D+00 0.133D+01 RMSDP=3.20D-03 MaxDP=2.38D-02 DE=-9.26D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.374598007956308E-01 Delta-E= -0.008545725993 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.374598007956308E-01 IErMin= 3 ErrMin= 1.12D-03 ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-05 BMatP= 2.64D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02 Coeff-Com: 0.142D+00-0.611D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.140D+00-0.604D+00 0.146D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=7.19D-04 MaxDP=5.67D-03 DE=-8.55D-03 OVMax= 3.54D-03 Cycle 4 Pass 1 IDiag 3: E= 0.371273645215524E-01 Delta-E= -0.000332436274 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.371273645215524E-01 IErMin= 4 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-06 BMatP= 6.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: -0.754D-01 0.332D+00-0.998D+00 0.174D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.751D-01 0.331D+00-0.995D+00 0.174D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=2.37D-03 DE=-3.32D-04 OVMax= 2.19D-03 Cycle 5 Pass 1 IDiag 3: E= 0.370869306833299E-01 Delta-E= -0.000040433838 Rises=F Damp=F DIIS: error= 7.54D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.370869306833299E-01 IErMin= 5 ErrMin= 7.54D-05 ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 5.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-01-0.200D+00 0.664D+00-0.140D+01 0.190D+01 Coeff: 0.447D-01-0.200D+00 0.664D+00-0.140D+01 0.190D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=8.82D-04 DE=-4.04D-05 OVMax= 1.23D-03 Cycle 6 Pass 1 IDiag 3: E= 0.370824776693439E-01 Delta-E= -0.000004453014 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.370824776693439E-01 IErMin= 6 ErrMin= 2.37D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 5.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-01 0.597D-01-0.204D+00 0.440D+00-0.752D+00 0.147D+01 Coeff: -0.133D-01 0.597D-01-0.204D+00 0.440D+00-0.752D+00 0.147D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=2.36D-04 DE=-4.45D-06 OVMax= 2.53D-04 Cycle 7 Pass 1 IDiag 3: E= 0.370822706392175E-01 Delta-E= -0.000000207030 Rises=F Damp=F DIIS: error= 4.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.370822706392175E-01 IErMin= 7 ErrMin= 4.47D-06 ErrMax= 4.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 2.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-02-0.994D-02 0.366D-01-0.786D-01 0.152D+00-0.512D+00 Coeff-Com: 0.141D+01 Coeff: 0.219D-02-0.994D-02 0.366D-01-0.786D-01 0.152D+00-0.512D+00 Coeff: 0.141D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=4.39D-05 DE=-2.07D-07 OVMax= 3.54D-05 Cycle 8 Pass 1 IDiag 3: E= 0.370822634298236E-01 Delta-E= -0.000000007209 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.370822634298236E-01 IErMin= 8 ErrMin= 4.72D-07 ErrMax= 4.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-04 0.154D-03-0.194D-02 0.433D-02-0.161D-01 0.125D+00 Coeff-Com: -0.501D+00 0.139D+01 Coeff: -0.204D-04 0.154D-03-0.194D-02 0.433D-02-0.161D-01 0.125D+00 Coeff: -0.501D+00 0.139D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=5.22D-07 MaxDP=2.25D-06 DE=-7.21D-09 OVMax= 3.88D-06 Cycle 9 Pass 1 IDiag 3: E= 0.370822632797001E-01 Delta-E= -0.000000000150 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.370822632797001E-01 IErMin= 9 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 3.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-04 0.418D-04 0.489D-03-0.113D-02 0.563D-02-0.512D-01 Coeff-Com: 0.213D+00-0.683D+00 0.152D+01 Coeff: -0.156D-04 0.418D-04 0.489D-03-0.113D-02 0.563D-02-0.512D-01 Coeff: 0.213D+00-0.683D+00 0.152D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=6.12D-07 DE=-1.50D-10 OVMax= 5.94D-07 Cycle 10 Pass 1 IDiag 3: E= 0.370822632733052E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.370822632733052E-01 IErMin=10 ErrMin= 2.49D-08 ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-14 BMatP= 1.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-06 0.150D-04-0.346D-03 0.765D-03-0.302D-02 0.249D-01 Coeff-Com: -0.102D+00 0.329D+00-0.841D+00 0.159D+01 Coeff: -0.406D-06 0.150D-04-0.346D-03 0.765D-03-0.302D-02 0.249D-01 Coeff: -0.102D+00 0.329D+00-0.841D+00 0.159D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=2.77D-08 MaxDP=1.58D-07 DE=-6.39D-12 OVMax= 2.18D-07 Cycle 11 Pass 1 IDiag 3: E= 0.370822632730778E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.61D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.370822632730778E-01 IErMin=11 ErrMin= 5.61D-09 ErrMax= 5.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-15 BMatP= 5.39D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-05-0.136D-04 0.189D-03-0.416D-03 0.154D-02-0.122D-01 Coeff-Com: 0.496D-01-0.159D+00 0.415D+00-0.883D+00 0.159D+01 Coeff: 0.161D-05-0.136D-04 0.189D-03-0.416D-03 0.154D-02-0.122D-01 Coeff: 0.496D-01-0.159D+00 0.415D+00-0.883D+00 0.159D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=6.01D-09 MaxDP=4.78D-08 DE=-2.27D-13 OVMax= 5.43D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.370822632731E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0007 KE=-5.061666395056D+01 PE=-2.111193584076D+02 EE= 1.203346069878D+02 Leave Link 502 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 1.3 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 -- -1.06431 -0.99026 -0.92988 -0.84747 -0.72441 Alpha occ. eigenvalues -- -0.66688 -0.60956 -0.59960 -0.53773 -0.53140 Alpha occ. eigenvalues -- -0.49562 -0.48067 -0.45514 -0.43357 -0.42443 Alpha occ. eigenvalues -- -0.37397 -0.36852 Alpha virt. eigenvalues -- 0.05186 0.05192 0.14606 0.15498 0.16081 Alpha virt. eigenvalues -- 0.20864 0.21065 0.21425 0.21613 0.22737 Alpha virt. eigenvalues -- 0.22772 0.23424 0.23589 0.24510 0.24648 Alpha virt. eigenvalues -- 0.25252 0.25383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.365426 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.840923 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851686 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083917 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875765 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.266496 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 0.853241 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862549 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.266491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862535 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853249 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083900 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 0.875765 0.000000 0.000000 0.000000 14 C 0.000000 4.365440 0.000000 0.000000 15 H 0.000000 0.000000 0.840938 0.000000 16 H 0.000000 0.000000 0.000000 0.851681 Mulliken charges: 1 1 C -0.365426 2 H 0.159077 3 H 0.148314 4 C -0.083917 5 H 0.124235 6 C -0.266496 7 H 0.146759 8 H 0.137451 9 C -0.266491 10 H 0.137465 11 H 0.146751 12 C -0.083900 13 H 0.124235 14 C -0.365440 15 H 0.159062 16 H 0.148319 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058034 4 C 0.040319 6 C 0.017715 9 C 0.017725 12 C 0.040335 14 C -0.058059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.7915 Z= -0.0000 Tot= 0.7915 N-N= 1.414384976336D+02 E-N=-2.111193584471D+02 KE=-5.061666395056D+01 Leave Link 601 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-4.04262558D-05 3.11410320D-01-8.94245132D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002291487 -0.010384082 0.010783572 2 1 0.001688666 -0.003842551 0.005444204 3 1 -0.001184377 -0.005069078 0.003767423 4 6 0.008874981 0.019537412 -0.011369829 5 1 -0.005343606 0.004158083 -0.008664882 6 6 -0.003915163 -0.014417544 0.010648337 7 1 0.004369443 -0.001573690 -0.011395958 8 1 -0.005768911 0.011582213 0.000087156 9 6 0.003916249 -0.014422088 -0.010652257 10 1 0.005774670 0.011577377 -0.000085603 11 1 -0.004373893 -0.001566675 0.011406388 12 6 -0.008878469 0.019552074 0.011375285 13 1 0.005328915 0.004147379 0.008680098 14 6 -0.002277885 -0.010373445 -0.010812481 15 1 -0.001688367 -0.003835584 -0.005445128 16 1 0.001186259 -0.005069800 -0.003766325 ------------------------------------------------------------------- Cartesian Forces: Max 0.019552074 RMS 0.008378530 Leave Link 716 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.9 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 0.027708301 RMS 0.006468259 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 = .64683D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09945 Eigenvalues --- 0.13229 0.13230 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28580 0.30873 0.30874 Eigenvalues --- 0.35084 0.35085 0.35217 0.35219 0.36341 Eigenvalues --- 0.36342 0.36784 0.36784 0.36985 0.36986 Eigenvalues --- 0.62982 0.62984 RFO step: Lambda=-6.97660509D-03 EMin= 2.45916499D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05745659 RMS(Int)= 0.00061398 Iteration 2 RMS(Cart)= 0.00108113 RMS(Int)= 0.00008446 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00008446 ITry= 1 IFail=0 DXMaxC= 1.92D-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 2.02569 0.00536 0.00000 0.01423 0.01423 2.03992 R2 2.02873 0.00437 0.00000 0.01167 0.01167 2.04040 R3 2.48656 0.02770 0.00000 0.04350 0.04350 2.53006 R4 2.03551 0.00996 0.00000 0.02689 0.02689 2.06240 R5 2.86253 -0.00753 0.00000 -0.02385 -0.02385 2.83868 R6 2.05324 0.01227 0.00000 0.03417 0.03417 2.08741 R7 2.05538 0.01292 0.00000 0.03612 0.03612 2.09149 R8 2.90888 -0.00029 0.00000 -0.00099 -0.00099 2.90789 R9 2.05538 0.01292 0.00000 0.03611 0.03611 2.09150 R10 2.05321 0.01228 0.00000 0.03420 0.03420 2.08741 R11 2.86255 -0.00755 0.00000 -0.02390 -0.02390 2.83865 R12 2.03552 0.00996 0.00000 0.02689 0.02689 2.06241 R13 2.48655 0.02771 0.00000 0.04351 0.04351 2.53006 R14 2.02568 0.00536 0.00000 0.01423 0.01423 2.03991 R15 2.02874 0.00437 0.00000 0.01167 0.01167 2.04041 A1 2.02909 -0.00608 0.00000 -0.03641 -0.03641 1.99268 A2 2.13910 0.00262 0.00000 0.01571 0.01571 2.15481 A3 2.11487 0.00346 0.00000 0.02075 0.02075 2.13562 A4 2.07488 0.00629 0.00000 0.03535 0.03531 2.11018 A5 2.21849 -0.00311 0.00000 -0.01364 -0.01369 2.20480 A6 1.98965 -0.00318 0.00000 -0.02141 -0.02145 1.96819 A7 1.90552 0.00018 0.00000 -0.00830 -0.00840 1.89712 A8 1.87316 0.00140 0.00000 0.01189 0.01196 1.88512 A9 2.03171 -0.00316 0.00000 -0.01516 -0.01522 2.01649 A10 1.85046 -0.00042 0.00000 0.00240 0.00241 1.85287 A11 1.90942 0.00118 0.00000 0.00102 0.00085 1.91027 A12 1.88479 0.00103 0.00000 0.01016 0.01021 1.89500 A13 1.88475 0.00105 0.00000 0.01021 0.01025 1.89500 A14 1.90935 0.00118 0.00000 0.00107 0.00090 1.91025 A15 2.03182 -0.00318 0.00000 -0.01527 -0.01532 2.01650 A16 1.85051 -0.00043 0.00000 0.00239 0.00239 1.85290 A17 1.87317 0.00140 0.00000 0.01183 0.01190 1.88507 A18 1.90546 0.00019 0.00000 -0.00822 -0.00832 1.89715 A19 1.98960 -0.00317 0.00000 -0.02137 -0.02142 1.96818 A20 2.21860 -0.00313 0.00000 -0.01374 -0.01378 2.20482 A21 2.07481 0.00631 0.00000 0.03542 0.03537 2.11018 A22 2.13917 0.00261 0.00000 0.01566 0.01566 2.15483 A23 2.11485 0.00347 0.00000 0.02077 0.02077 2.13562 A24 2.02904 -0.00608 0.00000 -0.03638 -0.03638 1.99266 D1 3.12202 0.00006 0.00000 -0.00273 -0.00288 3.11914 D2 -0.04082 0.00043 0.00000 0.01538 0.01554 -0.02528 D3 -0.00160 -0.00007 0.00000 -0.00617 -0.00632 -0.00792 D4 3.11875 0.00030 0.00000 0.01194 0.01209 3.13085 D5 2.14269 -0.00065 0.00000 -0.02362 -0.02344 2.11925 D6 -2.14216 -0.00032 0.00000 -0.01873 -0.01862 -2.16078 D7 -0.02903 0.00001 0.00000 -0.00646 -0.00642 -0.03544 D8 -1.01926 -0.00020 0.00000 -0.00567 -0.00571 -1.02497 D9 0.97908 0.00014 0.00000 -0.00078 -0.00089 0.97819 D10 3.09221 0.00046 0.00000 0.01149 0.01131 3.10352 D11 -2.85358 -0.00069 0.00000 -0.01818 -0.01818 -2.87176 D12 -0.84706 -0.00002 0.00000 -0.00929 -0.00927 -0.85634 D13 1.32261 -0.00119 0.00000 -0.03119 -0.03116 1.29145 D14 1.25988 0.00048 0.00000 0.00380 0.00378 1.26366 D15 -3.01679 0.00116 0.00000 0.01269 0.01269 -3.00410 D16 -0.84712 -0.00001 0.00000 -0.00921 -0.00919 -0.85631 D17 -0.74664 -0.00019 0.00000 -0.00506 -0.00509 -0.75173 D18 1.25988 0.00049 0.00000 0.00383 0.00382 1.26369 D19 -2.85363 -0.00069 0.00000 -0.01807 -0.01807 -2.87170 D20 3.09363 0.00047 0.00000 0.01157 0.01139 3.10502 D21 -0.02728 0.00000 0.00000 -0.00665 -0.00661 -0.03389 D22 0.98048 0.00014 0.00000 -0.00064 -0.00076 0.97972 D23 -2.14044 -0.00032 0.00000 -0.01887 -0.01876 -2.15919 D24 -1.01789 -0.00019 0.00000 -0.00552 -0.00557 -1.02346 D25 2.14438 -0.00065 0.00000 -0.02375 -0.02357 2.12081 D26 -0.04095 0.00043 0.00000 0.01539 0.01555 -0.02540 D27 3.11843 0.00031 0.00000 0.01225 0.01241 3.13084 D28 3.12222 0.00005 0.00000 -0.00299 -0.00315 3.11907 D29 -0.00159 -0.00007 0.00000 -0.00613 -0.00629 -0.00788 Item Value Threshold Converged? Maximum Force 0.027708 0.000450 NO RMS Force 0.006468 0.000300 NO Maximum Displacement 0.192247 0.001800 NO RMS Displacement 0.058009 0.001200 NO Predicted change in Energy=-3.577510D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:28 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (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 -1.589655 -1.009354 0.572708 2 1 0 -0.806746 -1.124181 1.306973 3 1 0 -2.370129 -1.752546 0.638671 4 6 0 -1.596121 -0.043719 -0.354671 5 1 0 -2.399212 0.021093 -1.090836 6 6 0 -0.567778 1.038827 -0.519308 7 1 0 -0.137632 0.967220 -1.534204 8 1 0 -1.087872 2.014700 -0.473297 9 6 0 0.567435 1.038924 0.519521 10 1 0 1.087510 2.014801 0.473356 11 1 0 0.137274 0.967435 1.534418 12 6 0 1.595839 -0.043560 0.355019 13 1 0 2.398138 0.020519 1.092126 14 6 0 1.590334 -1.008321 -0.573270 15 1 0 0.808202 -1.122467 -1.308462 16 1 0 2.370820 -1.751522 -0.639056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079481 0.000000 3 H 1.079734 1.812633 0.000000 4 C 1.338852 2.133441 2.122712 0.000000 5 H 2.117684 3.097918 2.477466 1.091373 0.000000 6 C 2.536095 2.840952 3.518685 1.502165 2.171768 7 H 3.233310 3.590816 4.135524 2.130841 2.491280 8 H 3.238952 3.619525 4.131924 2.123553 2.464840 9 C 2.975115 2.680947 4.054107 2.572411 3.525652 10 H 4.040124 3.759831 5.116200 3.482098 4.310313 11 H 2.795508 2.306028 3.806276 2.756038 3.771112 12 C 3.335794 2.801138 4.327817 3.269903 4.249130 13 H 4.151256 3.409952 5.107421 4.248699 5.270663 14 C 3.380178 3.048726 4.208081 3.336426 4.152595 15 H 3.049806 3.073851 3.780227 2.802532 3.412125 16 H 4.207678 3.778560 4.910111 4.328289 5.108765 6 7 8 9 10 6 C 0.000000 7 H 1.104612 0.000000 8 H 1.106771 1.767963 0.000000 9 C 1.538790 2.172567 2.162837 0.000000 10 H 2.162842 2.574625 2.372433 1.106773 0.000000 11 H 2.172553 3.080911 2.574619 1.104611 1.767986 12 C 2.572401 2.756040 3.482074 1.502147 2.123500 13 H 3.525667 3.771469 4.310402 2.171750 2.465316 14 C 2.975092 2.794999 4.039980 2.536085 3.238445 15 H 2.680910 2.304854 3.759576 2.840968 3.618748 16 H 4.054103 3.805940 5.116098 3.518677 4.131530 11 12 13 14 15 11 H 0.000000 12 C 2.130846 0.000000 13 H 2.490739 1.091383 0.000000 14 C 3.233782 1.338849 2.117688 0.000000 15 H 3.591630 2.133443 3.097924 1.079475 0.000000 16 H 4.135873 2.122715 2.477471 1.079738 1.812620 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= 1.89D-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 1.581945 -1.011179 -0.594012 2 1 0 0.789279 -1.126038 -1.317729 3 1 0 2.361530 -1.754299 -0.670463 4 6 0 1.600747 -0.045592 0.333248 5 1 0 2.413622 0.019254 1.058593 6 6 0 0.574607 1.036854 0.511703 7 1 0 0.158101 0.965157 1.532266 8 1 0 1.093951 2.012776 0.458780 9 6 0 -0.574420 1.036904 -0.511826 10 1 0 -1.093916 2.012732 -0.458646 11 1 0 -0.157887 0.965506 -1.532398 12 6 0 -1.600433 -0.045679 -0.333619 13 1 0 -2.412540 0.018365 -1.059909 14 6 0 -1.582408 -1.010488 0.594462 15 1 0 -0.790488 -1.124603 1.319105 16 1 0 -2.361878 -1.753762 0.670658 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1350857 2.7252579 2.2424100 Leave Link 202 at Thu Oct 1 10:36:28 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= 106.528144698 ECS= 2.822009077 EG= 0.286685284 EHC= 0.000479051 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.637318109 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 141.6362616464 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:29 2020, MaxMem= 8126464000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche1.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 -0.000022 -0.006509 -0.000037 Ang= -0.75 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 2.4 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= 0.360922621010218E-01 DIIS: error= 3.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.360922621010218E-01 IErMin= 1 ErrMin= 3.32D-03 ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-04 BMatP= 4.60D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-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=1.20D-03 MaxDP=6.37D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.343837009885419E-01 Delta-E= -0.001708561112 Rises=F Damp=F DIIS: error= 1.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.343837009885419E-01 IErMin= 2 ErrMin= 1.56D-03 ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-05 BMatP= 4.60D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: -0.630D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.620D+00 0.162D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=8.93D-04 MaxDP=5.05D-03 DE=-1.71D-03 OVMax= 6.39D-03 Cycle 3 Pass 1 IDiag 3: E= 0.339551961281757E-01 Delta-E= -0.000428504860 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.339551961281757E-01 IErMin= 3 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 8.00D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: 0.342D+00-0.973D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.341D+00-0.971D+00 0.163D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=2.24D-04 MaxDP=1.32D-03 DE=-4.29D-04 OVMax= 2.62D-03 Cycle 4 Pass 1 IDiag 3: E= 0.339346655123052E-01 Delta-E= -0.000020530616 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.339346655123052E-01 IErMin= 4 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 2.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D+00 0.587D+00-0.112D+01 0.174D+01 Coeff: -0.203D+00 0.587D+00-0.112D+01 0.174D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=3.87D-04 DE=-2.05D-05 OVMax= 8.29D-04 Cycle 5 Pass 1 IDiag 3: E= 0.339333907398043E-01 Delta-E= -0.000001274773 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.339333907398043E-01 IErMin= 5 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 1.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.784D-01-0.227D+00 0.445D+00-0.798D+00 0.150D+01 Coeff: 0.784D-01-0.227D+00 0.445D+00-0.798D+00 0.150D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=5.84D-05 DE=-1.27D-06 OVMax= 1.26D-04 Cycle 6 Pass 1 IDiag 3: E= 0.339333521618812E-01 Delta-E= -0.000000038578 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.339333521618812E-01 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 5.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-01 0.734D-01-0.144D+00 0.265D+00-0.615D+00 0.145D+01 Coeff: -0.254D-01 0.734D-01-0.144D+00 0.265D+00-0.615D+00 0.145D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=1.24D-05 DE=-3.86D-08 OVMax= 2.41D-05 Cycle 7 Pass 1 IDiag 3: E= 0.339333504945500E-01 Delta-E= -0.000000001667 Rises=F Damp=F DIIS: error= 6.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.339333504945500E-01 IErMin= 7 ErrMin= 6.26D-07 ErrMax= 6.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 2.56D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.301D-01 0.590D-01-0.108D+00 0.258D+00-0.743D+00 Coeff-Com: 0.155D+01 Coeff: 0.104D-01-0.301D-01 0.590D-01-0.108D+00 0.258D+00-0.743D+00 Coeff: 0.155D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=4.15D-06 DE=-1.67D-09 OVMax= 5.25D-06 Cycle 8 Pass 1 IDiag 3: E= 0.339333503919477E-01 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 1.16D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.339333503919477E-01 IErMin= 8 ErrMin= 1.16D-07 ErrMax= 1.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-13 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.541D-02-0.106D-01 0.194D-01-0.477D-01 0.156D+00 Coeff-Com: -0.494D+00 0.137D+01 Coeff: -0.187D-02 0.541D-02-0.106D-01 0.194D-01-0.477D-01 0.156D+00 Coeff: -0.494D+00 0.137D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=8.20D-07 DE=-1.03D-10 OVMax= 8.87D-07 Cycle 9 Pass 1 IDiag 3: E= 0.339333503873149E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.339333503873149E-01 IErMin= 9 ErrMin= 4.14D-08 ErrMax= 4.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 7.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.106D-02 0.208D-02-0.378D-02 0.100D-01-0.389D-01 Coeff-Com: 0.168D+00-0.733D+00 0.160D+01 Coeff: 0.367D-03-0.106D-02 0.208D-02-0.378D-02 0.100D-01-0.389D-01 Coeff: 0.168D+00-0.733D+00 0.160D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=3.24D-07 DE=-4.63D-12 OVMax= 2.34D-07 Cycle 10 Pass 1 IDiag 3: E= 0.339333503866897E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.339333503866897E-01 IErMin=10 ErrMin= 1.55D-08 ErrMax= 1.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-15 BMatP= 7.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-04 0.129D-03-0.249D-03 0.438D-03-0.172D-02 0.110D-01 Coeff-Com: -0.711D-01 0.393D+00-0.116D+01 0.183D+01 Coeff: -0.449D-04 0.129D-03-0.249D-03 0.438D-03-0.172D-02 0.110D-01 Coeff: -0.711D-01 0.393D+00-0.116D+01 0.183D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.65D-07 DE=-6.25D-13 OVMax= 1.15D-07 Cycle 11 Pass 1 IDiag 3: E= 0.339333503866612E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.23D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.339333503866612E-01 IErMin=11 ErrMin= 3.23D-09 ErrMax= 3.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.53D-16 BMatP= 9.58D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D-05-0.165D-04 0.300D-04-0.451D-04 0.518D-03-0.491D-02 Coeff-Com: 0.365D-01-0.215D+00 0.690D+00-0.136D+01 0.185D+01 Coeff: 0.590D-05-0.165D-04 0.300D-04-0.451D-04 0.518D-03-0.491D-02 Coeff: 0.365D-01-0.215D+00 0.690D+00-0.136D+01 0.185D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=5.29D-09 MaxDP=4.68D-08 DE=-2.84D-14 OVMax= 4.66D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.339333503867E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0007 KE=-5.054589513030D+01 PE=-2.117654679506D+02 EE= 1.207090347849D+02 Leave Link 502 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.00689580D-06 3.12759864D-01-5.48512963D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001015644 0.007875476 -0.008438096 2 1 -0.000697798 -0.000767015 0.000447064 3 1 0.000904908 -0.000212247 0.000738716 4 6 0.000646570 -0.006238178 0.006922760 5 1 -0.001107654 -0.000443586 -0.000149660 6 6 -0.000218581 -0.003133365 0.005578012 7 1 0.001441788 0.000436446 -0.003091206 8 1 -0.000665340 0.002483450 -0.000375349 9 6 0.000210171 -0.003130124 -0.005579259 10 1 0.000664750 0.002485986 0.000377104 11 1 -0.001442797 0.000438344 0.003089646 12 6 -0.000627684 -0.006236055 -0.006923597 13 1 0.001107040 -0.000443932 0.000146591 14 6 0.001006727 0.007857297 0.008447684 15 1 0.000697109 -0.000763919 -0.000449422 16 1 -0.000903565 -0.000208580 -0.000740989 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447684 RMS 0.003446651 Leave Link 716 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010001179 RMS 0.002014442 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 = .20144D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.15D-03 DEPred=-3.58D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8386D-01 Trust test= 8.80D-01 RLast= 1.61D-01 DXMaxT set to 4.84D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00570 0.00571 0.01715 0.01721 Eigenvalues --- 0.03198 0.03202 0.03203 0.03203 0.03716 Eigenvalues --- 0.03746 0.05279 0.05314 0.09816 0.09822 Eigenvalues --- 0.13137 0.13143 0.15040 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16276 0.21941 0.21985 Eigenvalues --- 0.22000 0.22769 0.28551 0.30146 0.30874 Eigenvalues --- 0.31593 0.35084 0.35163 0.35218 0.36267 Eigenvalues --- 0.36341 0.36784 0.36842 0.36985 0.37042 Eigenvalues --- 0.62983 0.79166 RFO step: Lambda=-5.83569865D-04 EMin= 2.46829224D-03 Quartic linear search produced a step of -0.08205. Iteration 1 RMS(Cart)= 0.04737718 RMS(Int)= 0.00032852 Iteration 2 RMS(Cart)= 0.00066572 RMS(Int)= 0.00001370 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001370 ITry= 1 IFail=0 DXMaxC= 1.39D-01 DCOld= 1.00D+10 DXMaxT= 4.84D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03992 -0.00012 -0.00117 0.00209 0.00092 2.04085 R2 2.04040 -0.00046 -0.00096 0.00081 -0.00015 2.04025 R3 2.53006 -0.01000 -0.00357 -0.00725 -0.01082 2.51924 R4 2.06240 0.00089 -0.00221 0.00676 0.00455 2.06695 R5 2.83868 0.00066 0.00196 -0.00204 -0.00008 2.83860 R6 2.08741 0.00337 -0.00280 0.01452 0.01171 2.09913 R7 2.09149 0.00249 -0.00296 0.01256 0.00960 2.10109 R8 2.90789 -0.00058 0.00008 -0.00202 -0.00193 2.90596 R9 2.09150 0.00249 -0.00296 0.01256 0.00960 2.10110 R10 2.08741 0.00337 -0.00281 0.01452 0.01171 2.09912 R11 2.83865 0.00068 0.00196 -0.00201 -0.00005 2.83860 R12 2.06241 0.00089 -0.00221 0.00675 0.00455 2.06696 R13 2.53006 -0.01000 -0.00357 -0.00724 -0.01081 2.51924 R14 2.03991 -0.00012 -0.00117 0.00210 0.00093 2.04084 R15 2.04041 -0.00046 -0.00096 0.00080 -0.00015 2.04025 A1 1.99268 -0.00149 0.00299 -0.01462 -0.01164 1.98104 A2 2.15481 0.00077 -0.00129 0.00704 0.00575 2.16056 A3 2.13562 0.00072 -0.00170 0.00760 0.00590 2.14152 A4 2.11018 -0.00130 -0.00290 -0.00075 -0.00364 2.10654 A5 2.20480 0.00099 0.00112 0.00182 0.00294 2.20775 A6 1.96819 0.00031 0.00176 -0.00107 0.00070 1.96889 A7 1.89712 -0.00042 0.00069 0.00193 0.00261 1.89972 A8 1.88512 -0.00072 -0.00098 -0.00003 -0.00100 1.88412 A9 2.01649 0.00283 0.00125 0.01158 0.01281 2.02930 A10 1.85287 0.00003 -0.00020 -0.00779 -0.00802 1.84485 A11 1.91027 -0.00099 -0.00007 -0.00313 -0.00325 1.90702 A12 1.89500 -0.00093 -0.00084 -0.00415 -0.00501 1.88999 A13 1.89500 -0.00093 -0.00084 -0.00414 -0.00501 1.89000 A14 1.91025 -0.00099 -0.00007 -0.00314 -0.00326 1.90699 A15 2.01650 0.00283 0.00126 0.01157 0.01281 2.02931 A16 1.85290 0.00003 -0.00020 -0.00781 -0.00804 1.84487 A17 1.88507 -0.00072 -0.00098 -0.00002 -0.00099 1.88407 A18 1.89715 -0.00042 0.00068 0.00195 0.00262 1.89976 A19 1.96818 0.00031 0.00176 -0.00105 0.00071 1.96889 A20 2.20482 0.00099 0.00113 0.00179 0.00292 2.20774 A21 2.11018 -0.00130 -0.00290 -0.00074 -0.00364 2.10654 A22 2.15483 0.00077 -0.00128 0.00702 0.00574 2.16056 A23 2.13562 0.00072 -0.00170 0.00761 0.00591 2.14153 A24 1.99266 -0.00149 0.00299 -0.01461 -0.01163 1.98103 D1 3.11914 0.00018 0.00024 0.00522 0.00547 3.12461 D2 -0.02528 0.00013 -0.00127 0.00546 0.00418 -0.02110 D3 -0.00792 0.00013 0.00052 0.00328 0.00381 -0.00411 D4 3.13085 0.00008 -0.00099 0.00353 0.00252 3.13337 D5 2.11925 0.00034 0.00192 0.00266 0.00459 2.12384 D6 -2.16078 -0.00022 0.00153 -0.00552 -0.00401 -2.16479 D7 -0.03544 -0.00006 0.00053 -0.00308 -0.00257 -0.03802 D8 -1.02497 0.00029 0.00047 0.00288 0.00337 -1.02159 D9 0.97819 -0.00027 0.00007 -0.00529 -0.00522 0.97297 D10 3.10352 -0.00011 -0.00093 -0.00286 -0.00379 3.09974 D11 -2.87176 0.00073 0.00149 0.05326 0.05474 -2.81702 D12 -0.85634 -0.00028 0.00076 0.03998 0.04075 -0.81559 D13 1.29145 0.00044 0.00256 0.04852 0.05108 1.34254 D14 1.26366 0.00002 -0.00031 0.04473 0.04442 1.30808 D15 -3.00410 -0.00100 -0.00104 0.03145 0.03043 -2.97367 D16 -0.85631 -0.00028 0.00075 0.03999 0.04076 -0.81555 D17 -0.75173 0.00103 0.00042 0.05799 0.05838 -0.69335 D18 1.26369 0.00001 -0.00031 0.04471 0.04439 1.30808 D19 -2.87170 0.00073 0.00148 0.05325 0.05472 -2.81698 D20 3.10502 -0.00011 -0.00093 -0.00293 -0.00386 3.10116 D21 -0.03389 -0.00006 0.00054 -0.00314 -0.00261 -0.03650 D22 0.97972 -0.00027 0.00006 -0.00538 -0.00531 0.97440 D23 -2.15919 -0.00022 0.00154 -0.00559 -0.00407 -2.16326 D24 -1.02346 0.00029 0.00046 0.00281 0.00329 -1.02017 D25 2.12081 0.00034 0.00193 0.00260 0.00454 2.12535 D26 -0.02540 0.00013 -0.00128 0.00549 0.00421 -0.02120 D27 3.13084 0.00008 -0.00102 0.00348 0.00245 3.13329 D28 3.11907 0.00018 0.00026 0.00527 0.00554 3.12461 D29 -0.00788 0.00013 0.00052 0.00325 0.00378 -0.00409 Item Value Threshold Converged? Maximum Force 0.010001 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.138740 0.001800 NO RMS Displacement 0.047157 0.001200 NO Predicted change in Energy=-3.218984D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:29 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.647312 -0.992912 0.589168 2 1 0 -0.874755 -1.124764 1.332205 3 1 0 -2.443547 -1.718372 0.662444 4 6 0 -1.624940 -0.039743 -0.342601 5 1 0 -2.427768 0.037830 -1.081391 6 6 0 -0.569655 1.015011 -0.516486 7 1 0 -0.139039 0.927012 -1.536645 8 1 0 -1.069091 2.007886 -0.485300 9 6 0 0.569315 1.015114 0.516700 10 1 0 1.068714 2.008008 0.485376 11 1 0 0.138673 0.927237 1.536858 12 6 0 1.624686 -0.039578 0.342947 13 1 0 2.426783 0.037273 1.082614 14 6 0 1.647959 -0.991867 -0.589701 15 1 0 0.876144 -1.122994 -1.333633 16 1 0 2.444238 -1.717294 -0.662866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079969 0.000000 3 H 1.079654 1.806117 0.000000 4 C 1.333126 2.131906 2.120855 0.000000 5 H 2.112417 3.096598 2.474965 1.093783 0.000000 6 C 2.532897 2.844184 3.517489 1.502121 2.174071 7 H 3.237294 3.602966 4.140628 2.137348 2.497234 8 H 3.239384 3.626926 4.134180 2.126527 2.466263 9 C 2.991797 2.707298 4.070691 2.581835 3.534329 10 H 4.048838 3.782652 5.123791 3.483475 4.308334 11 H 2.788338 2.297744 3.798909 2.752770 3.772650 12 C 3.416935 2.898873 4.412590 3.321151 4.296174 13 H 4.231196 3.508957 5.194126 4.295768 5.315033 14 C 3.499792 3.174188 4.340058 3.417524 4.232444 15 H 3.175203 3.189411 3.919075 2.900172 3.510978 16 H 4.339712 3.917540 5.064276 4.413044 5.195389 6 7 8 9 10 6 C 0.000000 7 H 1.110810 0.000000 8 H 1.111850 1.771613 0.000000 9 C 1.537766 2.173880 2.161938 0.000000 10 H 2.161949 2.591484 2.347855 1.111854 0.000000 11 H 2.173856 3.086024 2.591451 1.110808 1.771625 12 C 2.581844 2.752797 3.483467 1.502124 2.126500 13 H 3.534365 3.773009 4.308457 2.174079 2.466747 14 C 2.991778 2.787860 4.048677 2.532898 3.238914 15 H 2.707236 2.296592 3.782330 2.844184 3.626161 16 H 4.070685 3.798574 5.123669 3.517495 4.133812 11 12 13 14 15 11 H 0.000000 12 C 2.137379 0.000000 13 H 2.496762 1.093788 0.000000 14 C 3.237770 1.333127 2.112423 0.000000 15 H 3.603751 2.131906 3.096603 1.079967 0.000000 16 H 4.141010 2.120862 2.474977 1.079656 1.806112 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= 2.45D-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 1.649744 -0.993979 -0.582698 2 1 0 0.880142 -1.125882 -1.328786 3 1 0 2.446338 -1.719354 -0.652856 4 6 0 1.623593 -0.040849 0.349012 5 1 0 2.423488 0.036778 1.090971 6 6 0 0.567520 1.013790 0.518767 7 1 0 0.132887 0.925706 1.537214 8 1 0 1.066973 2.006718 0.489593 9 6 0 -0.567359 1.013815 -0.518910 10 1 0 -1.066981 2.006656 -0.489520 11 1 0 -0.132682 0.926022 -1.537361 12 6 0 -1.623300 -0.040993 -0.349367 13 1 0 -2.422477 0.035804 -1.092194 14 6 0 -1.650158 -0.993321 0.583144 15 1 0 -0.881274 -1.124396 1.330114 16 1 0 -2.446645 -1.718833 0.653136 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2446864 2.6087877 2.1889419 Leave Link 202 at Thu Oct 1 10:36:30 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= 106.070008051 ECS= 2.818028176 EG= 0.286948469 EHC= 0.000476818 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.175461513 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 141.1744050505 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:30 2020, MaxMem= 8126464000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche1.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999971 0.000005 0.007569 -0.000008 Ang= 0.87 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 2.4 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= 0.355762381174998E-01 DIIS: error= 2.88D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.355762381174998E-01 IErMin= 1 ErrMin= 2.88D-03 ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 3.97D-04 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-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=1.15D-03 MaxDP=6.22D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.340261351698814E-01 Delta-E= -0.001550102948 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.340261351698814E-01 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-05 BMatP= 3.97D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.693D+00 0.169D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.684D+00 0.168D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.03D-04 MaxDP=5.66D-03 DE=-1.55D-03 OVMax= 5.35D-03 Cycle 3 Pass 1 IDiag 3: E= 0.336163933362172E-01 Delta-E= -0.000409741834 Rises=F Damp=F DIIS: error= 1.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.336163933362172E-01 IErMin= 3 ErrMin= 1.86D-04 ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 7.47D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03 Coeff-Com: 0.329D+00-0.876D+00 0.155D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.328D+00-0.874D+00 0.155D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.63D-04 MaxDP=1.35D-03 DE=-4.10D-04 OVMax= 1.45D-03 Cycle 4 Pass 1 IDiag 3: E= 0.336048726236697E-01 Delta-E= -0.000011520713 Rises=F Damp=F DIIS: error= 4.06D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.336048726236697E-01 IErMin= 4 ErrMin= 4.06D-05 ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-08 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D+00 0.486D+00-0.981D+00 0.168D+01 Coeff: -0.180D+00 0.486D+00-0.981D+00 0.168D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=3.33D-04 DE=-1.15D-05 OVMax= 4.29D-04 Cycle 5 Pass 1 IDiag 3: E= 0.336042742107736E-01 Delta-E= -0.000000598413 Rises=F Damp=F DIIS: error= 4.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.336042742107736E-01 IErMin= 5 ErrMin= 4.96D-06 ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 8.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-01-0.192D+00 0.399D+00-0.794D+00 0.152D+01 Coeff: 0.710D-01-0.192D+00 0.399D+00-0.794D+00 0.152D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.26D-06 MaxDP=3.96D-05 DE=-5.98D-07 OVMax= 7.04D-05 Cycle 6 Pass 1 IDiag 3: E= 0.336042524729407E-01 Delta-E= -0.000000021738 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.336042524729407E-01 IErMin= 6 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 3.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-01 0.810D-01-0.169D+00 0.349D+00-0.819D+00 0.159D+01 Coeff: -0.299D-01 0.810D-01-0.169D+00 0.349D+00-0.819D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=1.12D-05 DE=-2.17D-08 OVMax= 2.31D-05 Cycle 7 Pass 1 IDiag 3: E= 0.336042510934362E-01 Delta-E= -0.000000001380 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.336042510934362E-01 IErMin= 7 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01-0.331D-01 0.694D-01-0.145D+00 0.358D+00-0.851D+00 Coeff-Com: 0.159D+01 Coeff: 0.122D-01-0.331D-01 0.694D-01-0.145D+00 0.358D+00-0.851D+00 Coeff: 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.75D-07 MaxDP=3.15D-06 DE=-1.38D-09 OVMax= 5.61D-06 Cycle 8 Pass 1 IDiag 3: E= 0.336042510046468E-01 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 9.17D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.336042510046468E-01 IErMin= 8 ErrMin= 9.17D-08 ErrMax= 9.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-13 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.332D-02 0.899D-02-0.188D-01 0.398D-01-0.100D+00 0.251D+00 Coeff-Com: -0.652D+00 0.147D+01 Coeff: -0.332D-02 0.899D-02-0.188D-01 0.398D-01-0.100D+00 0.251D+00 Coeff: -0.652D+00 0.147D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=7.69D-07 DE=-8.88D-11 OVMax= 9.66D-07 Cycle 9 Pass 1 IDiag 3: E= 0.336042509989340E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.336042509989340E-01 IErMin= 9 ErrMin= 3.71D-08 ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-14 BMatP= 7.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-03-0.207D-02 0.436D-02-0.938D-02 0.247D-01-0.656D-01 Coeff-Com: 0.222D+00-0.804D+00 0.163D+01 Coeff: 0.766D-03-0.207D-02 0.436D-02-0.938D-02 0.247D-01-0.656D-01 Coeff: 0.222D+00-0.804D+00 0.163D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=3.32D-07 DE=-5.71D-12 OVMax= 3.75D-07 Cycle 10 Pass 1 IDiag 3: E= 0.336042509980814E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.336042509980814E-01 IErMin=10 ErrMin= 1.16D-08 ErrMax= 1.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-15 BMatP= 8.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03 0.463D-03-0.981D-03 0.220D-02-0.633D-02 0.179D-01 Coeff-Com: -0.786D-01 0.360D+00-0.992D+00 0.170D+01 Coeff: -0.171D-03 0.463D-03-0.981D-03 0.220D-02-0.633D-02 0.179D-01 Coeff: -0.786D-01 0.360D+00-0.992D+00 0.170D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=1.17D-07 DE=-8.53D-13 OVMax= 1.24D-07 Cycle 11 Pass 1 IDiag 3: E= 0.336042509981382E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.85D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.336042509980814E-01 IErMin=11 ErrMin= 2.85D-09 ErrMax= 2.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-16 BMatP= 7.76D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.953D-05-0.252D-04 0.590D-04-0.194D-03 0.917D-03-0.337D-02 Coeff-Com: 0.237D-01-0.133D+00 0.421D+00-0.952D+00 0.164D+01 Coeff: 0.953D-05-0.252D-04 0.590D-04-0.194D-03 0.917D-03-0.337D-02 Coeff: 0.237D-01-0.133D+00 0.421D+00-0.952D+00 0.164D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.44D-09 MaxDP=2.64D-08 DE= 5.68D-14 OVMax= 2.93D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.336042509981E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0007 KE=-5.054309592372D+01 PE=-2.108490802426D+02 EE= 1.202513753668D+02 Leave Link 502 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:30 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.04775609D-05 3.19191200D-01-3.25251484D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032864 0.002442923 -0.002730686 2 1 -0.000193820 -0.000323057 0.000128300 3 1 0.000384351 -0.000246873 0.000437597 4 6 0.001026609 -0.001103461 0.001685973 5 1 -0.000204811 -0.000135647 0.000094852 6 6 0.000327347 -0.000931377 0.002195663 7 1 0.000051624 0.000046381 -0.000387415 8 1 0.000093039 0.000252612 -0.000375970 9 6 -0.000327581 -0.000934211 -0.002196024 10 1 -0.000093114 0.000252242 0.000376739 11 1 -0.000050999 0.000046279 0.000386218 12 6 -0.001023514 -0.001101484 -0.001686348 13 1 0.000202944 -0.000135389 -0.000096806 14 6 0.000031699 0.002439622 0.002734442 15 1 0.000193770 -0.000323121 -0.000129022 16 1 -0.000384682 -0.000245438 -0.000437513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734442 RMS 0.001027378 Leave Link 716 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002855987 RMS 0.000630151 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 = .63015D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.29D-04 DEPred=-3.22D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.1375D-01 4.4766D-01 Trust test= 1.02D+00 RLast= 1.49D-01 DXMaxT set to 4.84D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00570 0.00570 0.01712 0.01717 Eigenvalues --- 0.03180 0.03202 0.03203 0.03207 0.03630 Eigenvalues --- 0.03707 0.05116 0.05270 0.09933 0.09940 Eigenvalues --- 0.12734 0.13219 0.13469 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16240 0.21860 0.21983 Eigenvalues --- 0.22000 0.24240 0.26434 0.29592 0.30874 Eigenvalues --- 0.35084 0.35096 0.35217 0.35219 0.36273 Eigenvalues --- 0.36341 0.36784 0.36852 0.36985 0.37092 Eigenvalues --- 0.62983 0.69111 RFO step: Lambda=-1.68850861D-04 EMin= 2.97885379D-03 Quartic linear search produced a step of 0.07929. Iteration 1 RMS(Cart)= 0.04512542 RMS(Int)= 0.00039821 Iteration 2 RMS(Cart)= 0.00070235 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000497 ITry= 1 IFail=0 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 4.84D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04085 -0.00001 0.00007 0.00051 0.00058 2.04143 R2 2.04025 -0.00009 -0.00001 -0.00002 -0.00003 2.04022 R3 2.51924 -0.00285 -0.00086 -0.00632 -0.00718 2.51206 R4 2.06695 0.00008 0.00036 0.00188 0.00224 2.06919 R5 2.83860 -0.00118 -0.00001 -0.00473 -0.00474 2.83386 R6 2.09913 0.00037 0.00093 0.00457 0.00550 2.10462 R7 2.10109 0.00017 0.00076 0.00353 0.00429 2.10538 R8 2.90596 -0.00178 -0.00015 -0.00723 -0.00738 2.89857 R9 2.10110 0.00017 0.00076 0.00353 0.00429 2.10539 R10 2.09912 0.00037 0.00093 0.00456 0.00549 2.10462 R11 2.83860 -0.00118 -0.00000 -0.00472 -0.00473 2.83387 R12 2.06696 0.00007 0.00036 0.00187 0.00223 2.06919 R13 2.51924 -0.00286 -0.00086 -0.00632 -0.00718 2.51207 R14 2.04084 -0.00001 0.00007 0.00051 0.00059 2.04143 R15 2.04025 -0.00009 -0.00001 -0.00002 -0.00004 2.04022 A1 1.98104 -0.00069 -0.00092 -0.00817 -0.00909 1.97195 A2 2.16056 0.00012 0.00046 0.00244 0.00290 2.16346 A3 2.14152 0.00058 0.00047 0.00571 0.00618 2.14770 A4 2.10654 -0.00003 -0.00029 -0.00061 -0.00090 2.10564 A5 2.20775 -0.00042 0.00023 -0.00176 -0.00153 2.20621 A6 1.96889 0.00046 0.00006 0.00239 0.00244 1.97133 A7 1.89972 -0.00006 0.00021 -0.00271 -0.00250 1.89722 A8 1.88412 0.00044 -0.00008 0.00565 0.00556 1.88968 A9 2.02930 -0.00053 0.00102 0.00024 0.00125 2.03055 A10 1.84485 -0.00023 -0.00064 -0.00437 -0.00500 1.83985 A11 1.90702 0.00028 -0.00026 -0.00088 -0.00114 1.90588 A12 1.88999 0.00012 -0.00040 0.00168 0.00126 1.89125 A13 1.89000 0.00012 -0.00040 0.00168 0.00127 1.89126 A14 1.90699 0.00028 -0.00026 -0.00088 -0.00115 1.90584 A15 2.02931 -0.00053 0.00102 0.00026 0.00127 2.03058 A16 1.84487 -0.00023 -0.00064 -0.00438 -0.00501 1.83985 A17 1.88407 0.00044 -0.00008 0.00565 0.00556 1.88963 A18 1.89976 -0.00006 0.00021 -0.00271 -0.00250 1.89726 A19 1.96889 0.00046 0.00006 0.00239 0.00244 1.97133 A20 2.20774 -0.00042 0.00023 -0.00175 -0.00153 2.20622 A21 2.10654 -0.00004 -0.00029 -0.00061 -0.00091 2.10564 A22 2.16056 0.00012 0.00045 0.00244 0.00290 2.16346 A23 2.14153 0.00057 0.00047 0.00570 0.00617 2.14770 A24 1.98103 -0.00069 -0.00092 -0.00817 -0.00909 1.97194 D1 3.12461 -0.00007 0.00043 -0.00262 -0.00218 3.12243 D2 -0.02110 0.00003 0.00033 0.00388 0.00421 -0.01689 D3 -0.00411 0.00001 0.00030 -0.00041 -0.00011 -0.00421 D4 3.13337 0.00011 0.00020 0.00609 0.00629 3.13965 D5 2.12384 -0.00017 0.00036 -0.02535 -0.02499 2.09886 D6 -2.16479 -0.00024 -0.00032 -0.02891 -0.02924 -2.19403 D7 -0.03802 -0.00009 -0.00020 -0.02213 -0.02233 -0.06035 D8 -1.02159 -0.00007 0.00027 -0.01929 -0.01902 -1.04061 D9 0.97297 -0.00014 -0.00041 -0.02285 -0.02328 0.94969 D10 3.09974 -0.00000 -0.00030 -0.01607 -0.01636 3.08337 D11 -2.81702 -0.00017 0.00434 -0.03217 -0.02783 -2.84485 D12 -0.81559 -0.00023 0.00323 -0.03691 -0.03367 -0.84926 D13 1.34254 -0.00048 0.00405 -0.04108 -0.03703 1.30550 D14 1.30808 0.00008 0.00352 -0.02799 -0.02447 1.28361 D15 -2.97367 0.00002 0.00241 -0.03273 -0.03031 -3.00399 D16 -0.81555 -0.00023 0.00323 -0.03690 -0.03367 -0.84922 D17 -0.69335 0.00014 0.00463 -0.02327 -0.01864 -0.71200 D18 1.30808 0.00008 0.00352 -0.02801 -0.02449 1.28360 D19 -2.81698 -0.00017 0.00434 -0.03218 -0.02785 -2.84482 D20 3.10116 -0.00000 -0.00031 -0.01613 -0.01643 3.08473 D21 -0.03650 -0.00010 -0.00021 -0.02219 -0.02240 -0.05890 D22 0.97440 -0.00014 -0.00042 -0.02293 -0.02336 0.95105 D23 -2.16326 -0.00024 -0.00032 -0.02899 -0.02933 -2.19258 D24 -1.02017 -0.00007 0.00026 -0.01935 -0.01908 -1.03925 D25 2.12535 -0.00017 0.00036 -0.02542 -0.02505 2.10030 D26 -0.02120 0.00003 0.00033 0.00390 0.00423 -0.01696 D27 3.13329 0.00011 0.00019 0.00609 0.00628 3.13957 D28 3.12461 -0.00007 0.00044 -0.00260 -0.00216 3.12245 D29 -0.00409 0.00001 0.00030 -0.00042 -0.00011 -0.00421 Item Value Threshold Converged? Maximum Force 0.002856 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.110741 0.001800 NO RMS Displacement 0.045261 0.001200 NO Predicted change in Energy=-8.976250D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603717 -1.011883 0.554055 2 1 0 -0.816374 -1.157549 1.279225 3 1 0 -2.384946 -1.753658 0.625249 4 6 0 -1.611766 -0.034594 -0.347028 5 1 0 -2.430173 0.051860 -1.069309 6 6 0 -0.571595 1.033051 -0.511417 7 1 0 -0.144618 0.960694 -1.537489 8 1 0 -1.078907 2.024141 -0.470958 9 6 0 0.571245 1.033140 0.511638 10 1 0 1.078511 2.024255 0.471083 11 1 0 0.144235 0.960879 1.537699 12 6 0 1.611525 -0.034428 0.347375 13 1 0 2.429225 0.051374 1.070534 14 6 0 1.604362 -1.010906 -0.554596 15 1 0 0.817741 -1.155910 -1.280681 16 1 0 2.385659 -1.752619 -0.625691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080277 0.000000 3 H 1.079637 1.800958 0.000000 4 C 1.329327 2.130346 2.120922 0.000000 5 H 2.109476 3.095582 2.476584 1.094968 0.000000 6 C 2.526314 2.839901 3.513687 1.499615 2.174464 7 H 3.224064 3.587769 4.130885 2.135491 2.503784 8 H 3.247079 3.640771 4.144777 2.130185 2.464516 9 C 2.985696 2.704403 4.064261 2.577382 3.531404 10 H 4.052082 3.790456 5.127566 3.485076 4.309758 11 H 2.813304 2.340366 3.820737 2.761648 3.774968 12 C 3.366885 2.832744 4.359443 3.297241 4.283662 13 H 4.202605 3.469720 5.160684 4.283279 5.309678 14 C 3.394242 3.040455 4.225907 3.367455 4.203793 15 H 3.041457 3.037014 3.774530 2.834001 3.471647 16 H 4.225589 3.773039 4.931888 4.359893 5.161897 6 7 8 9 10 6 C 0.000000 7 H 1.113719 0.000000 8 H 1.114120 1.772373 0.000000 9 C 1.533859 2.171780 2.161152 0.000000 10 H 2.161166 2.581001 2.354122 1.114124 0.000000 11 H 2.171749 3.088725 2.580950 1.113715 1.772374 12 C 2.577410 2.761706 3.485082 1.499621 2.130160 13 H 3.531455 3.775356 4.309872 2.174469 2.464961 14 C 2.985701 2.812867 4.051968 2.526323 3.246651 15 H 2.704361 2.339252 3.790205 2.839913 3.640072 16 H 4.064279 3.820438 5.127482 3.513697 4.144434 11 12 13 14 15 11 H 0.000000 12 C 2.135521 0.000000 13 H 2.503322 1.094968 0.000000 14 C 3.224532 1.329328 2.109475 0.000000 15 H 3.588547 2.130347 3.095582 1.080277 0.000000 16 H 4.131260 2.120925 2.476584 1.079637 1.800955 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= 2.76D-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 1.595006 -1.013873 -0.579011 2 1 0 0.796494 -1.159547 -1.291862 3 1 0 2.375095 -1.755577 -0.662404 4 6 0 1.616985 -0.036654 0.321916 5 1 0 2.446518 0.049812 1.031391 6 6 0 0.579407 1.030890 0.502545 7 1 0 0.168444 0.958417 1.535127 8 1 0 1.085947 2.022027 0.454282 9 6 0 -0.579203 1.030964 -0.502614 10 1 0 -1.085858 2.022033 -0.454097 11 1 0 -0.168193 0.958820 -1.535198 12 6 0 -1.616714 -0.036704 -0.322281 13 1 0 -2.445567 0.049086 -1.032631 14 6 0 -1.595446 -1.013253 0.579392 15 1 0 -0.797617 -1.158248 1.293145 16 1 0 -2.375480 -1.755037 0.662567 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1905566 2.6999069 2.2142464 Leave Link 202 at Thu Oct 1 10:36:31 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= 106.406514267 ECS= 2.823267688 EG= 0.287769809 EHC= 0.000478184 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.518029949 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 141.5169734861 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 10:36:31 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 10:36:31 2020, MaxMem= 8126464000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche1.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999968 -0.000020 -0.008004 0.000008 Ang= -0.92 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 2.4 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= 0.366607368692371E-01 DIIS: error= 3.40D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.366607368692371E-01 IErMin= 1 ErrMin= 3.40D-03 ErrMax= 3.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-04 BMatP= 5.22D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-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=1.45D-03 MaxDP=1.25D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.343473027588743E-01 Delta-E= -0.002313434110 Rises=F Damp=F DIIS: error= 1.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.343473027588743E-01 IErMin= 2 ErrMin= 1.78D-03 ErrMax= 1.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.22D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.78D-02 Coeff-Com: -0.829D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.815D+00 0.181D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.34D-03 MaxDP=1.20D-02 DE=-2.31D-03 OVMax= 1.18D-02 Cycle 3 Pass 1 IDiag 3: E= 0.335741027817562E-01 Delta-E= -0.000773199977 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.335741027817562E-01 IErMin= 3 ErrMin= 2.72D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 1.20D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 Coeff-Com: 0.444D+00-0.106D+01 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.443D+00-0.106D+01 0.162D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=2.06D-03 DE=-7.73D-04 OVMax= 2.17D-03 Cycle 4 Pass 1 IDiag 3: E= 0.335544611952514E-01 Delta-E= -0.000019641587 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.335544611952514E-01 IErMin= 4 ErrMin= 2.35D-05 ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-08 BMatP= 2.92D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D+00 0.407D+00-0.695D+00 0.146D+01 Coeff: -0.169D+00 0.407D+00-0.695D+00 0.146D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=2.07D-04 DE=-1.96D-05 OVMax= 3.05D-04 Cycle 5 Pass 1 IDiag 3: E= 0.335540656435001E-01 Delta-E= -0.000000395552 Rises=F Damp=F DIIS: error= 5.73D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.335540656435001E-01 IErMin= 5 ErrMin= 5.73D-06 ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 6.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.724D-01-0.175D+00 0.303D+00-0.776D+00 0.157D+01 Coeff: 0.724D-01-0.175D+00 0.303D+00-0.776D+00 0.157D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.82D-06 MaxDP=4.05D-05 DE=-3.96D-07 OVMax= 7.41D-05 Cycle 6 Pass 1 IDiag 3: E= 0.335540394850113E-01 Delta-E= -0.000000026158 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.335540394850113E-01 IErMin= 6 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 3.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-01 0.633D-01-0.110D+00 0.293D+00-0.730D+00 0.151D+01 Coeff: -0.262D-01 0.633D-01-0.110D+00 0.293D+00-0.730D+00 0.151D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=9.67D-06 DE=-2.62D-08 OVMax= 2.25D-05 Cycle 7 Pass 1 IDiag 3: E= 0.335540380413590E-01 Delta-E= -0.000000001444 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.335540380413590E-01 IErMin= 7 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-02-0.171D-01 0.298D-01-0.821D-01 0.231D+00-0.698D+00 Coeff-Com: 0.153D+01 Coeff: 0.707D-02-0.171D-01 0.298D-01-0.821D-01 0.231D+00-0.698D+00 Coeff: 0.153D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.17D-07 MaxDP=2.60D-06 DE=-1.44D-09 OVMax= 6.03D-06 Cycle 8 Pass 1 IDiag 3: E= 0.335540379395525E-01 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 8.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.335540379395525E-01 IErMin= 8 ErrMin= 8.37D-08 ErrMax= 8.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.738D-03 0.178D-02-0.312D-02 0.934D-02-0.319D-01 0.133D+00 Coeff-Com: -0.474D+00 0.137D+01 Coeff: -0.738D-03 0.178D-02-0.312D-02 0.934D-02-0.319D-01 0.133D+00 Coeff: -0.474D+00 0.137D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.77D-08 MaxDP=5.15D-07 DE=-1.02D-10 OVMax= 9.74D-07 Cycle 9 Pass 1 IDiag 3: E= 0.335540379355166E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.335540379355166E-01 IErMin= 9 ErrMin= 2.36D-08 ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-14 BMatP= 5.74D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.241D-03 0.433D-03-0.161D-02 0.772D-02-0.431D-01 Coeff-Com: 0.190D+00-0.713D+00 0.156D+01 Coeff: 0.101D-03-0.241D-03 0.433D-03-0.161D-02 0.772D-02-0.431D-01 Coeff: 0.190D+00-0.713D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=1.68D-07 DE=-4.04D-12 OVMax= 1.80D-07 Cycle 10 Pass 1 IDiag 3: E= 0.335540379353176E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.34D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.335540379353176E-01 IErMin=10 ErrMin= 9.34D-09 ErrMax= 9.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-15 BMatP= 3.66D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-04 0.561D-04-0.105D-03 0.536D-03-0.336D-02 0.214D-01 Coeff-Com: -0.998D-01 0.396D+00-0.106D+01 0.175D+01 Coeff: -0.237D-04 0.561D-04-0.105D-03 0.536D-03-0.336D-02 0.214D-01 Coeff: -0.998D-01 0.396D+00-0.106D+01 0.175D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=8.53D-08 DE=-1.99D-13 OVMax= 6.11D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.335540379353E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0007 KE=-5.054817283329D+01 PE=-2.115280370479D+02 EE= 1.205927904331D+02 Leave Link 502 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:31 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.02668997D-05 3.18681351D-01-1.82637102D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264106 -0.001787741 0.001267596 2 1 0.000042560 -0.000073190 0.000229022 3 1 -0.000029109 -0.000103684 0.000127203 4 6 -0.000616273 0.001369923 -0.001718431 5 1 0.000076737 0.000099606 0.000303758 6 6 0.000238016 0.001261665 -0.000995386 7 1 -0.000317638 0.000066376 0.000521096 8 1 0.000319722 -0.000833184 -0.000219708 9 6 -0.000235055 0.001259446 0.000995013 10 1 -0.000319520 -0.000833658 0.000219618 11 1 0.000318007 0.000065204 -0.000520699 12 6 0.000611863 0.001370460 0.001718584 13 1 -0.000076571 0.000100470 -0.000303516 14 6 0.000264968 -0.001784289 -0.001269252 15 1 -0.000042540 -0.000073408 -0.000228119 16 1 0.000028940 -0.000103996 -0.000126781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787741 RMS 0.000767268 Leave Link 716 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543527 RMS 0.000536852 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 = .53685D-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= -5.02D-05 DEPred=-8.98D-05 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 8.1375D-01 3.6517D-01 Trust test= 5.59D-01 RLast= 1.22D-01 DXMaxT set to 4.84D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00314 0.00520 0.00570 0.01710 0.01751 Eigenvalues --- 0.03159 0.03202 0.03203 0.03211 0.03614 Eigenvalues --- 0.03826 0.04833 0.05263 0.09951 0.09998 Eigenvalues --- 0.12259 0.13232 0.13359 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16234 0.21973 0.22000 Eigenvalues --- 0.22035 0.23997 0.29083 0.30874 0.32708 Eigenvalues --- 0.35059 0.35084 0.35218 0.35807 0.36314 Eigenvalues --- 0.36341 0.36784 0.36863 0.36985 0.37148 Eigenvalues --- 0.62983 0.81734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.86925174D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -5.02D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7177612976D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.63D-02 Info= 0 Equed=N FErr= 1.38D-15 BErr= 7.45D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.79783 0.20217 Iteration 1 RMS(Cart)= 0.01462354 RMS(Int)= 0.00003845 Iteration 2 RMS(Cart)= 0.00006438 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 ITry= 1 IFail=0 DXMaxC= 4.42D-02 DCOld= 1.00D+10 DXMaxT= 4.84D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04143 0.00019 -0.00012 0.00044 0.00033 2.04176 R2 2.04022 0.00010 0.00001 0.00016 0.00016 2.04038 R3 2.51206 0.00254 0.00145 0.00112 0.00257 2.51463 R4 2.06919 -0.00025 -0.00045 -0.00012 -0.00058 2.06861 R5 2.83386 0.00092 0.00096 0.00067 0.00162 2.83548 R6 2.10462 -0.00061 -0.00111 -0.00028 -0.00140 2.10323 R7 2.10538 -0.00089 -0.00087 -0.00109 -0.00196 2.10342 R8 2.89857 0.00073 0.00149 -0.00037 0.00113 2.89970 R9 2.10539 -0.00090 -0.00087 -0.00109 -0.00196 2.10343 R10 2.10462 -0.00061 -0.00111 -0.00029 -0.00140 2.10322 R11 2.83387 0.00092 0.00096 0.00065 0.00161 2.83548 R12 2.06919 -0.00025 -0.00045 -0.00013 -0.00058 2.06861 R13 2.51207 0.00254 0.00145 0.00111 0.00256 2.51463 R14 2.04143 0.00019 -0.00012 0.00044 0.00033 2.04175 R15 2.04022 0.00010 0.00001 0.00016 0.00016 2.04038 A1 1.97195 -0.00017 0.00184 -0.00268 -0.00084 1.97110 A2 2.16346 0.00008 -0.00059 0.00084 0.00025 2.16371 A3 2.14770 0.00009 -0.00125 0.00186 0.00061 2.14831 A4 2.10564 -0.00025 0.00018 -0.00092 -0.00074 2.10490 A5 2.20621 0.00049 0.00031 0.00090 0.00121 2.20742 A6 1.97133 -0.00024 -0.00049 0.00003 -0.00047 1.97086 A7 1.89722 -0.00009 0.00051 -0.00021 0.00030 1.89752 A8 1.88968 -0.00034 -0.00112 -0.00055 -0.00167 1.88801 A9 2.03055 0.00047 -0.00025 0.00137 0.00112 2.03167 A10 1.83985 -0.00002 0.00101 -0.00211 -0.00110 1.83875 A11 1.90588 -0.00005 0.00023 0.00079 0.00102 1.90690 A12 1.89125 -0.00001 -0.00026 0.00033 0.00008 1.89133 A13 1.89126 -0.00001 -0.00026 0.00033 0.00008 1.89134 A14 1.90584 -0.00005 0.00023 0.00080 0.00103 1.90687 A15 2.03058 0.00047 -0.00026 0.00137 0.00112 2.03170 A16 1.83985 -0.00002 0.00101 -0.00211 -0.00109 1.83876 A17 1.88963 -0.00034 -0.00112 -0.00055 -0.00167 1.88796 A18 1.89726 -0.00009 0.00051 -0.00021 0.00029 1.89755 A19 1.97133 -0.00024 -0.00049 0.00002 -0.00047 1.97086 A20 2.20622 0.00049 0.00031 0.00090 0.00121 2.20742 A21 2.10564 -0.00025 0.00018 -0.00092 -0.00073 2.10490 A22 2.16346 0.00008 -0.00059 0.00084 0.00025 2.16371 A23 2.14770 0.00009 -0.00125 0.00186 0.00061 2.14831 A24 1.97194 -0.00017 0.00184 -0.00268 -0.00084 1.97110 D1 3.12243 0.00012 0.00044 0.00257 0.00301 3.12543 D2 -0.01689 0.00002 -0.00085 0.00049 -0.00036 -0.01725 D3 -0.00421 0.00002 0.00002 0.00112 0.00114 -0.00307 D4 3.13965 -0.00008 -0.00127 -0.00096 -0.00223 3.13742 D5 2.09886 0.00016 0.00505 -0.00861 -0.00356 2.09530 D6 -2.19403 -0.00008 0.00591 -0.01147 -0.00556 -2.19959 D7 -0.06035 -0.00004 0.00451 -0.01051 -0.00599 -0.06634 D8 -1.04061 0.00006 0.00385 -0.01055 -0.00671 -1.04732 D9 0.94969 -0.00018 0.00471 -0.01342 -0.00871 0.94098 D10 3.08337 -0.00014 0.00331 -0.01245 -0.00914 3.07423 D11 -2.84485 0.00017 0.00563 0.01310 0.01873 -2.82612 D12 -0.84926 0.00011 0.00681 0.01121 0.01802 -0.83124 D13 1.30550 0.00030 0.00749 0.01260 0.02009 1.32559 D14 1.28361 -0.00001 0.00495 0.01171 0.01665 1.30026 D15 -3.00399 -0.00007 0.00613 0.00981 0.01594 -2.98805 D16 -0.84922 0.00011 0.00681 0.01121 0.01801 -0.83121 D17 -0.71200 0.00005 0.00377 0.01361 0.01738 -0.69462 D18 1.28360 -0.00001 0.00495 0.01171 0.01666 1.30026 D19 -2.84482 0.00017 0.00563 0.01311 0.01874 -2.82609 D20 3.08473 -0.00014 0.00332 -0.01252 -0.00920 3.07553 D21 -0.05890 -0.00004 0.00453 -0.01059 -0.00606 -0.06496 D22 0.95105 -0.00018 0.00472 -0.01348 -0.00876 0.94229 D23 -2.19258 -0.00009 0.00593 -0.01155 -0.00562 -2.19821 D24 -1.03925 0.00006 0.00386 -0.01062 -0.00676 -1.04601 D25 2.10030 0.00016 0.00507 -0.00869 -0.00362 2.09668 D26 -0.01696 0.00002 -0.00086 0.00048 -0.00038 -0.01734 D27 3.13957 -0.00008 -0.00127 -0.00094 -0.00221 3.13736 D28 3.12245 0.00012 0.00044 0.00254 0.00298 3.12543 D29 -0.00421 0.00002 0.00002 0.00113 0.00115 -0.00306 Item Value Threshold Converged? Maximum Force 0.002544 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.044183 0.001800 NO RMS Displacement 0.014646 0.001200 NO Predicted change in Energy=-2.443263D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:32 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 -1.619888 -1.008627 0.559449 2 1 0 -0.833455 -1.160124 1.284669 3 1 0 -2.408326 -1.742502 0.634259 4 6 0 -1.619653 -0.032198 -0.344603 5 1 0 -2.439220 0.061139 -1.064245 6 6 0 -0.570523 1.027223 -0.513050 7 1 0 -0.142702 0.946606 -1.537352 8 1 0 -1.071762 2.020523 -0.480364 9 6 0 0.570182 1.027309 0.513276 10 1 0 1.071361 2.020641 0.480514 11 1 0 0.142336 0.946752 1.537569 12 6 0 1.619430 -0.032010 0.344926 13 1 0 2.438323 0.060697 1.065415 14 6 0 1.620518 -1.007636 -0.559991 15 1 0 0.834762 -1.158502 -1.286075 16 1 0 2.409026 -1.741445 -0.634709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080450 0.000000 3 H 1.079724 1.800671 0.000000 4 C 1.330685 2.131866 2.122573 0.000000 5 H 2.109996 3.096347 2.477699 1.094663 0.000000 6 C 2.529052 2.843487 3.516421 1.500474 2.174664 7 H 3.225149 3.588768 4.132826 2.135905 2.506367 8 H 3.249215 3.645360 4.145979 2.128915 2.459683 9 C 2.990581 2.711108 4.069152 2.579513 3.532500 10 H 4.052841 3.793713 5.127681 3.483751 4.306983 11 H 2.808141 2.335605 3.814962 2.757810 3.770699 12 C 3.390130 2.858742 4.385467 3.311662 4.297333 13 H 4.227118 3.499001 5.189165 4.296970 5.322206 14 C 3.428319 3.073761 4.265893 3.390660 4.228241 15 H 3.074691 3.064584 3.813969 2.859910 3.500813 16 H 4.265581 3.812562 4.981683 4.385880 5.190308 6 7 8 9 10 6 C 0.000000 7 H 1.112980 0.000000 8 H 1.113083 1.770219 0.000000 9 C 1.534455 2.172508 2.160966 0.000000 10 H 2.160979 2.588297 2.348673 1.113087 0.000000 11 H 2.172482 3.088103 2.588256 1.112977 1.770224 12 C 2.579533 2.757855 3.483749 1.500473 2.128882 13 H 3.532545 3.771063 4.307093 2.174661 2.460097 14 C 2.990571 2.807711 4.052711 2.529053 3.248798 15 H 2.711049 2.334535 3.793443 2.843491 3.644690 16 H 4.069157 3.814669 5.127584 3.516422 4.145644 11 12 13 14 15 11 H 0.000000 12 C 2.135925 0.000000 13 H 2.505909 1.094662 0.000000 14 C 3.225587 1.330685 2.109996 0.000000 15 H 3.589500 2.131866 3.096346 1.080449 0.000000 16 H 4.133168 2.122574 2.477700 1.079724 1.800668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.92D-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 1.613947 -1.010556 -0.576773 2 1 0 0.819843 -1.162072 -1.293582 3 1 0 2.401614 -1.744348 -0.660044 4 6 0 1.623253 -0.034200 0.327309 5 1 0 2.450436 0.059159 1.038182 6 6 0 0.575875 1.025104 0.507017 7 1 0 0.159005 0.944362 1.535814 8 1 0 1.076641 2.018456 0.469071 9 6 0 -0.575705 1.025161 -0.507091 10 1 0 -1.076603 2.018441 -0.468907 11 1 0 -0.158794 0.944728 -1.535893 12 6 0 -1.622995 -0.034275 -0.327653 13 1 0 -2.449531 0.058409 -1.039364 14 6 0 -1.614342 -1.009975 0.577144 15 1 0 -0.820876 -1.160822 1.294799 16 1 0 -2.401937 -1.743867 0.660204 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2122168 2.6662405 2.1991072 Leave Link 202 at Thu Oct 1 10:36:32 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= 106.259711301 ECS= 2.821106503 EG= 0.287448289 EHC= 0.000477328 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.368743422 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 141.3676869595 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche1.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000001 0.002230 -0.000007 Ang= -0.26 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 2.4 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= 0.337386633348444E-01 DIIS: error= 9.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.337386633348444E-01 IErMin= 1 ErrMin= 9.23D-04 ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 4.09D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.79D-04 MaxDP=1.92D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.335730763714253E-01 Delta-E= -0.000165586963 Rises=F Damp=F DIIS: error= 4.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.335730763714253E-01 IErMin= 2 ErrMin= 4.18D-04 ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-06 BMatP= 4.09D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 Coeff-Com: -0.723D+00 0.172D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.720D+00 0.172D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.11D-04 MaxDP=1.57D-03 DE=-1.66D-04 OVMax= 2.13D-03 Cycle 3 Pass 1 IDiag 3: E= 0.335266346203582E-01 Delta-E= -0.000046441751 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.335266346203582E-01 IErMin= 3 ErrMin= 5.36D-05 ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 8.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D+00-0.893D+00 0.155D+01 Coeff: 0.346D+00-0.893D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.72D-05 MaxDP=3.93D-04 DE=-4.64D-05 OVMax= 6.87D-04 Cycle 4 Pass 1 IDiag 3: E= 0.335252466839790E-01 Delta-E= -0.000001387936 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.335252466839790E-01 IErMin= 4 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D+00 0.583D+00-0.116D+01 0.180D+01 Coeff: -0.223D+00 0.583D+00-0.116D+01 0.180D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=1.08D-04 DE=-1.39D-06 OVMax= 2.41D-04 Cycle 5 Pass 1 IDiag 3: E= 0.335251420216593E-01 Delta-E= -0.000000104662 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.335251420216593E-01 IErMin= 5 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.882D-01-0.231D+00 0.467D+00-0.825D+00 0.150D+01 Coeff: 0.882D-01-0.231D+00 0.467D+00-0.825D+00 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.79D-06 MaxDP=1.68D-05 DE=-1.05D-07 OVMax= 3.36D-05 Cycle 6 Pass 1 IDiag 3: E= 0.335251390023927E-01 Delta-E= -0.000000003019 Rises=F Damp=F DIIS: error= 6.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.335251390023927E-01 IErMin= 6 ErrMin= 6.04D-07 ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-01 0.857D-01-0.174D+00 0.316D+00-0.715D+00 0.152D+01 Coeff: -0.328D-01 0.857D-01-0.174D+00 0.316D+00-0.715D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=4.40D-06 DE=-3.02D-09 OVMax= 7.28D-06 Cycle 7 Pass 1 IDiag 3: E= 0.335251388470397E-01 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.335251388470397E-01 IErMin= 7 ErrMin= 1.69D-07 ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 2.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-01-0.369D-01 0.752D-01-0.137D+00 0.316D+00-0.784D+00 Coeff-Com: 0.155D+01 Coeff: 0.141D-01-0.369D-01 0.752D-01-0.137D+00 0.316D+00-0.784D+00 Coeff: 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=1.20D-06 DE=-1.55D-10 OVMax= 1.35D-06 Cycle 8 Pass 1 IDiag 3: E= 0.335251388403037E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.62D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.335251388403037E-01 IErMin= 8 ErrMin= 2.62D-08 ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-14 BMatP= 1.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-02 0.137D-01-0.279D-01 0.507D-01-0.118D+00 0.299D+00 Coeff-Com: -0.714D+00 0.150D+01 Coeff: -0.523D-02 0.137D-01-0.279D-01 0.507D-01-0.118D+00 0.299D+00 Coeff: -0.714D+00 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.44D-07 DE=-6.74D-12 OVMax= 2.02D-07 Cycle 9 Pass 1 IDiag 3: E= 0.335251388399058E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.48D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.335251388399058E-01 IErMin= 9 ErrMin= 8.48D-09 ErrMax= 8.48D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-15 BMatP= 4.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02-0.475D-02 0.968D-02-0.176D-01 0.411D-01-0.105D+00 Coeff-Com: 0.269D+00-0.759D+00 0.157D+01 Coeff: 0.182D-02-0.475D-02 0.968D-02-0.176D-01 0.411D-01-0.105D+00 Coeff: 0.269D+00-0.759D+00 0.157D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.54D-09 MaxDP=7.11D-08 DE=-3.98D-13 OVMax= 4.42D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.335251388399E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0007 KE=-5.054602551215D+01 PE=-2.112328844053D+02 EE= 1.204447480968D+02 Leave Link 502 at Thu Oct 1 10:36:32 2020, MaxMem= 8126464000 cpu: 1.1 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 1.9 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 10:36:33 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-7.21245923D-06 3.19741790D-01-2.90648941D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000238 -0.000361782 0.000184032 2 1 0.000048592 0.000020523 0.000000948 3 1 0.000035789 0.000015363 -0.000014048 4 6 -0.000160425 0.000314236 -0.000279839 5 1 0.000079034 0.000020115 0.000170051 6 6 0.000126683 0.000388792 -0.000440403 7 1 -0.000124953 -0.000066121 0.000277306 8 1 0.000138813 -0.000330601 -0.000123183 9 6 -0.000126580 0.000388901 0.000440086 10 1 -0.000139030 -0.000330237 0.000123338 11 1 0.000124715 -0.000066687 -0.000276974 12 6 0.000159658 0.000313565 0.000280056 13 1 -0.000078107 0.000020738 -0.000170173 14 6 -0.000000573 -0.000362517 -0.000184011 15 1 -0.000048266 0.000020445 -0.000001053 16 1 -0.000035588 0.000015270 0.000013867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440403 RMS 0.000205046 Leave Link 716 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361151 RMS 0.000126113 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 = .12611D-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= -2.89D-05 DEPred=-2.44D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 8.1375D-01 1.7800D-01 Trust test= 1.18D+00 RLast= 5.93D-02 DXMaxT set to 4.84D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00203 0.00465 0.00570 0.01710 0.01794 Eigenvalues --- 0.03177 0.03202 0.03203 0.03230 0.03605 Eigenvalues --- 0.03831 0.05252 0.05259 0.09911 0.09966 Eigenvalues --- 0.13034 0.13240 0.13641 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16185 0.21951 0.21972 Eigenvalues --- 0.22000 0.25302 0.29071 0.30737 0.30874 Eigenvalues --- 0.34905 0.35084 0.35218 0.36268 0.36341 Eigenvalues --- 0.36784 0.36835 0.36985 0.37000 0.39469 Eigenvalues --- 0.62983 0.80074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.42142735D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.89D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1152439469D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 1.62D-04 Info= 0 Equed=N FErr= 3.01D-14 BErr= 7.63D-17 Old DIIS coefficients: 3.67315 -1.83539 -0.83776 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.37320 -0.62680 Iteration 1 RMS(Cart)= 0.02260767 RMS(Int)= 0.00024514 Iteration 2 RMS(Cart)= 0.00040330 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000257 ITry= 1 IFail=0 DXMaxC= 6.53D-02 DCOld= 1.00D+10 DXMaxT= 4.84D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04176 0.00003 0.00102 -0.00042 0.00059 2.04235 R2 2.04038 -0.00004 0.00031 -0.00047 -0.00016 2.04022 R3 2.51463 0.00036 0.00063 -0.00004 0.00059 2.51522 R4 2.06861 -0.00017 0.00025 -0.00082 -0.00057 2.06804 R5 2.83548 -0.00000 0.00028 0.00006 0.00034 2.83582 R6 2.10323 -0.00030 0.00065 -0.00129 -0.00064 2.10259 R7 2.10342 -0.00036 -0.00123 -0.00058 -0.00181 2.10161 R8 2.89970 0.00004 -0.00238 0.00224 -0.00013 2.89956 R9 2.10343 -0.00036 -0.00123 -0.00058 -0.00181 2.10162 R10 2.10322 -0.00030 0.00065 -0.00129 -0.00064 2.10258 R11 2.83548 -0.00000 0.00026 0.00009 0.00034 2.83582 R12 2.06861 -0.00017 0.00024 -0.00081 -0.00057 2.06804 R13 2.51463 0.00036 0.00063 -0.00003 0.00060 2.51523 R14 2.04175 0.00003 0.00102 -0.00043 0.00059 2.04235 R15 2.04038 -0.00004 0.00031 -0.00047 -0.00016 2.04022 A1 1.97110 0.00003 -0.00739 0.00468 -0.00271 1.96839 A2 2.16371 -0.00005 0.00231 -0.00187 0.00044 2.16415 A3 2.14831 0.00003 0.00510 -0.00284 0.00226 2.15057 A4 2.10490 0.00004 -0.00204 0.00139 -0.00065 2.10425 A5 2.20742 -0.00011 0.00145 -0.00173 -0.00028 2.20714 A6 1.97086 0.00007 0.00059 0.00034 0.00093 1.97180 A7 1.89752 0.00002 -0.00097 0.00024 -0.00074 1.89678 A8 1.88801 0.00007 0.00014 0.00008 0.00022 1.88822 A9 2.03167 -0.00026 0.00302 -0.00358 -0.00056 2.03111 A10 1.83875 -0.00004 -0.00533 0.00332 -0.00201 1.83675 A11 1.90690 0.00013 0.00132 0.00024 0.00156 1.90846 A12 1.89133 0.00010 0.00095 0.00040 0.00134 1.89267 A13 1.89134 0.00010 0.00095 0.00039 0.00133 1.89267 A14 1.90687 0.00013 0.00133 0.00023 0.00157 1.90844 A15 2.03170 -0.00026 0.00303 -0.00358 -0.00056 2.03114 A16 1.83876 -0.00004 -0.00533 0.00332 -0.00200 1.83676 A17 1.88796 0.00007 0.00014 0.00009 0.00022 1.88818 A18 1.89755 0.00002 -0.00099 0.00024 -0.00075 1.89680 A19 1.97086 0.00007 0.00059 0.00035 0.00093 1.97179 A20 2.20742 -0.00011 0.00146 -0.00173 -0.00027 2.20715 A21 2.10490 0.00004 -0.00204 0.00139 -0.00066 2.10425 A22 2.16371 -0.00005 0.00231 -0.00187 0.00045 2.16416 A23 2.14831 0.00003 0.00509 -0.00284 0.00226 2.15057 A24 1.97110 0.00003 -0.00738 0.00467 -0.00271 1.96839 D1 3.12543 -0.00002 0.00465 -0.00495 -0.00029 3.12514 D2 -0.01725 0.00000 0.00191 0.00014 0.00206 -0.01520 D3 -0.00307 0.00000 0.00222 -0.00182 0.00040 -0.00267 D4 3.13742 0.00003 -0.00052 0.00327 0.00275 3.14018 D5 2.09530 -0.00008 -0.02278 -0.01307 -0.03585 2.05945 D6 -2.19959 -0.00009 -0.02945 -0.00901 -0.03846 -2.23805 D7 -0.06634 -0.00008 -0.02598 -0.01094 -0.03692 -0.10326 D8 -1.04732 -0.00006 -0.02534 -0.00831 -0.03365 -1.08097 D9 0.94098 -0.00006 -0.03201 -0.00426 -0.03627 0.90471 D10 3.07423 -0.00006 -0.02855 -0.00618 -0.03472 3.03950 D11 -2.82612 -0.00003 0.02002 0.00137 0.02139 -2.80473 D12 -0.83124 0.00003 0.01493 0.00563 0.02055 -0.81069 D13 1.32559 -0.00002 0.01697 0.00346 0.02043 1.34602 D14 1.30026 0.00002 0.01797 0.00354 0.02151 1.32177 D15 -2.98805 0.00009 0.01288 0.00779 0.02067 -2.96737 D16 -0.83121 0.00003 0.01492 0.00563 0.02055 -0.81066 D17 -0.69462 -0.00005 0.02307 -0.00072 0.02235 -0.67227 D18 1.30026 0.00002 0.01798 0.00353 0.02151 1.32177 D19 -2.82609 -0.00003 0.02002 0.00137 0.02138 -2.80470 D20 3.07553 -0.00006 -0.02870 -0.00626 -0.03495 3.04058 D21 -0.06496 -0.00008 -0.02616 -0.01098 -0.03714 -0.10211 D22 0.94229 -0.00006 -0.03216 -0.00433 -0.03649 0.90580 D23 -2.19821 -0.00009 -0.02963 -0.00906 -0.03869 -2.23689 D24 -1.04601 -0.00006 -0.02548 -0.00840 -0.03388 -1.07989 D25 2.09668 -0.00008 -0.02295 -0.01312 -0.03607 2.06061 D26 -0.01734 0.00000 0.00190 0.00016 0.00206 -0.01528 D27 3.13736 0.00003 -0.00048 0.00322 0.00274 3.14010 D28 3.12543 -0.00002 0.00461 -0.00489 -0.00029 3.12514 D29 -0.00306 0.00000 0.00223 -0.00183 0.00040 -0.00266 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.065337 0.001800 NO RMS Displacement 0.022689 0.001200 NO Predicted change in Energy=-8.412689D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615623 -1.015230 0.544151 2 1 0 -0.815651 -1.187240 1.250203 3 1 0 -2.407581 -1.744662 0.623852 4 6 0 -1.625188 -0.022463 -0.342348 5 1 0 -2.458667 0.090396 -1.042489 6 6 0 -0.568453 1.028899 -0.515271 7 1 0 -0.138897 0.937587 -1.537579 8 1 0 -1.062887 2.024840 -0.493856 9 6 0 0.568117 1.028965 0.515526 10 1 0 1.062444 2.024964 0.494110 11 1 0 0.138544 0.937611 1.537820 12 6 0 1.625012 -0.022242 0.342621 13 1 0 2.457942 0.090112 1.043499 14 6 0 1.616210 -1.014293 -0.544688 15 1 0 0.816802 -1.185795 -1.251500 16 1 0 2.408282 -1.743603 -0.624362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080765 0.000000 3 H 1.079639 1.799243 0.000000 4 C 1.330999 2.132668 2.124064 0.000000 5 H 2.109635 3.096498 2.479262 1.094360 0.000000 6 C 2.529309 2.844166 3.517476 1.500651 2.175238 7 H 3.213692 3.569960 4.124702 2.135260 2.518766 8 H 3.259601 3.663377 4.155312 2.128518 2.447708 9 C 2.991367 2.714062 4.069339 2.579153 3.531253 10 H 4.051830 3.796995 5.125230 3.480659 4.301386 11 H 2.806790 2.346956 3.809551 2.750913 3.757829 12 C 3.395344 2.852676 4.394045 3.321593 4.313660 13 H 4.250302 3.520052 5.216877 4.313374 5.340823 14 C 3.410326 3.027457 4.253213 3.395781 4.251208 15 H 3.028225 2.987210 3.771726 2.853631 3.521512 16 H 4.252972 3.770581 4.974995 4.394398 5.217814 6 7 8 9 10 6 C 0.000000 7 H 1.112641 0.000000 8 H 1.112125 1.767833 0.000000 9 C 1.534383 2.173351 2.161201 0.000000 10 H 2.161208 2.598724 2.343738 1.112129 0.000000 11 H 2.173330 3.087888 2.598694 1.112639 1.767840 12 C 2.579180 2.750964 3.480667 1.500653 2.128493 13 H 3.531310 3.758158 4.301496 2.175234 2.448039 14 C 2.991363 2.806433 4.051725 2.529319 3.259270 15 H 2.714007 2.346051 3.796766 2.844185 3.662850 16 H 4.069352 3.809313 5.125155 3.517483 4.155040 11 12 13 14 15 11 H 0.000000 12 C 2.135276 0.000000 13 H 2.518375 1.094360 0.000000 14 C 3.214073 1.331000 2.109635 0.000000 15 H 3.570601 2.132671 3.096498 1.080764 0.000000 16 H 4.125003 2.124065 2.479261 1.079638 1.799239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.50D-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 1.606854 -1.018171 -0.569997 2 1 0 0.795733 -1.190183 -1.263211 3 1 0 2.397514 -1.747511 -0.662414 4 6 0 1.630464 -0.025508 0.316355 5 1 0 2.475001 0.087357 1.003118 6 6 0 0.576516 1.025724 0.506247 7 1 0 0.163340 0.934247 1.535269 8 1 0 1.070443 2.021719 0.477061 9 6 0 -0.576361 1.025792 -0.506279 10 1 0 -1.070386 2.021736 -0.476858 11 1 0 -0.163150 0.934602 -1.535310 12 6 0 -1.630254 -0.025546 -0.316653 13 1 0 -2.474276 0.086802 -1.004134 14 6 0 -1.607189 -1.017701 0.570285 15 1 0 -0.796584 -1.189202 1.264228 16 1 0 -2.397814 -1.747103 0.662504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2184437 2.6736625 2.1926272 Leave Link 202 at Thu Oct 1 10:36:33 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= 106.274942154 ECS= 2.821674897 EG= 0.287374717 EHC= 0.000477669 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.384469436 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 141.3834129737 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:33 2020, MaxMem= 8126464000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche1.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000018 -0.001810 -0.000005 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:33 2020, MaxMem= 8126464000 cpu: 2.4 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= 0.347448508283605E-01 DIIS: error= 2.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.347448508283605E-01 IErMin= 1 ErrMin= 2.08D-03 ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-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=9.21D-04 MaxDP=8.55D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.338493215913900E-01 Delta-E= -0.000895529237 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.338493215913900E-01 IErMin= 2 ErrMin= 1.07D-03 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-05 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 Coeff-Com: -0.920D+00 0.192D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.910D+00 0.191D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.42D-04 MaxDP=8.75D-03 DE=-8.96D-04 OVMax= 8.80D-03 Cycle 3 Pass 1 IDiag 3: E= 0.335043599430094E-01 Delta-E= -0.000344961648 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.335043599430094E-01 IErMin= 3 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 4.75D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.526D+00-0.118D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.526D+00-0.118D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.68D-04 MaxDP=1.30D-03 DE=-3.45D-04 OVMax= 2.23D-03 Cycle 4 Pass 1 IDiag 3: E= 0.334948842092899E-01 Delta-E= -0.000009475734 Rises=F Damp=F DIIS: error= 1.66D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.334948842092899E-01 IErMin= 4 ErrMin= 1.66D-05 ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 1.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D+00 0.617D+00-0.936D+00 0.159D+01 Coeff: -0.273D+00 0.617D+00-0.936D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=1.35D-04 DE=-9.48D-06 OVMax= 3.64D-04 Cycle 5 Pass 1 IDiag 3: E= 0.334945931244022E-01 Delta-E= -0.000000291085 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.334945931244022E-01 IErMin= 5 ErrMin= 5.08D-06 ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-09 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.121D+00-0.274D+00 0.423D+00-0.892D+00 0.162D+01 Coeff: 0.121D+00-0.274D+00 0.423D+00-0.892D+00 0.162D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=3.96D-05 DE=-2.91D-07 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 3: E= 0.334945727163927E-01 Delta-E= -0.000000020408 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.334945727163927E-01 IErMin= 6 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-11 BMatP= 2.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-01 0.932D-01-0.144D+00 0.312D+00-0.679D+00 0.146D+01 Coeff: -0.412D-01 0.932D-01-0.144D+00 0.312D+00-0.679D+00 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=8.49D-06 DE=-2.04D-08 OVMax= 1.46D-05 Cycle 7 Pass 1 IDiag 3: E= 0.334945720063615E-01 Delta-E= -0.000000000710 Rises=F Damp=F DIIS: error= 2.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.334945720063615E-01 IErMin= 7 ErrMin= 2.90D-07 ErrMax= 2.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-12 BMatP= 9.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.925D-02-0.209D-01 0.325D-01-0.704D-01 0.164D+00-0.515D+00 Coeff-Com: 0.140D+01 Coeff: 0.925D-02-0.209D-01 0.325D-01-0.704D-01 0.164D+00-0.515D+00 Coeff: 0.140D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=1.72D-06 DE=-7.10D-10 OVMax= 2.38D-06 Cycle 8 Pass 1 IDiag 3: E= 0.334945719767461E-01 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.334945719767461E-01 IErMin= 8 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 4.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-02 0.311D-02-0.485D-02 0.107D-01-0.265D-01 0.105D+00 Coeff-Com: -0.429D+00 0.134D+01 Coeff: -0.137D-02 0.311D-02-0.485D-02 0.107D-01-0.265D-01 0.105D+00 Coeff: -0.429D+00 0.134D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=3.21D-07 DE=-2.96D-11 OVMax= 2.76D-07 Cycle 9 Pass 1 IDiag 3: E= 0.334945719759503E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.334945719759503E-01 IErMin= 9 ErrMin= 2.36D-08 ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-14 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.551D-03 0.873D-03-0.204D-02 0.598D-02-0.339D-01 Coeff-Com: 0.177D+00-0.748D+00 0.160D+01 Coeff: 0.243D-03-0.551D-03 0.873D-03-0.204D-02 0.598D-02-0.339D-01 Coeff: 0.177D+00-0.748D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.60D-07 DE=-7.96D-13 OVMax= 7.93D-08 Cycle 10 Pass 1 IDiag 3: E= 0.334945719760071E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.88D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.334945719759503E-01 IErMin=10 ErrMin= 7.88D-09 ErrMax= 7.88D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-15 BMatP= 1.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-04 0.959D-04-0.158D-03 0.430D-03-0.172D-02 0.143D-01 Coeff-Com: -0.845D-01 0.394D+00-0.109D+01 0.177D+01 Coeff: -0.421D-04 0.959D-04-0.158D-03 0.430D-03-0.172D-02 0.143D-01 Coeff: -0.845D-01 0.394D+00-0.109D+01 0.177D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=7.60D-08 DE= 5.68D-14 OVMax= 4.61D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.334945719760E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0007 KE=-5.054748201772D+01 PE=-2.112612161450D+02 EE= 1.204587797610D+02 Leave Link 502 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.15034410D-05 3.17280194D-01-1.94604270D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221408 -0.000216203 0.000085481 2 1 0.000041191 0.000172629 -0.000088164 3 1 -0.000097312 0.000154119 -0.000157176 4 6 -0.000116349 -0.000175843 0.000161906 5 1 0.000019850 0.000078648 0.000060263 6 6 -0.000061051 0.000056578 -0.000345656 7 1 0.000073024 -0.000167859 0.000122047 8 1 0.000021469 0.000097667 0.000038601 9 6 0.000062324 0.000056379 0.000345508 10 1 -0.000021486 0.000097209 -0.000038163 11 1 -0.000073005 -0.000168280 -0.000122085 12 6 0.000115328 -0.000175299 -0.000163849 13 1 -0.000019477 0.000078924 -0.000060097 14 6 -0.000221689 -0.000214829 -0.000084736 15 1 -0.000041312 0.000172516 0.000088479 16 1 0.000097086 0.000153645 0.000157640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345656 RMS 0.000139535 Leave Link 716 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288213 RMS 0.000095472 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 = .95472D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.06D-05 DEPred=-8.41D-06 R= 3.63D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.1375D-01 4.2179D-01 Trust test= 3.63D+00 RLast= 1.41D-01 DXMaxT set to 4.84D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00428 0.00570 0.01709 0.01781 Eigenvalues --- 0.03189 0.03202 0.03203 0.03270 0.03603 Eigenvalues --- 0.03816 0.05253 0.05573 0.09968 0.10421 Eigenvalues --- 0.13236 0.13240 0.15095 0.16000 0.16000 Eigenvalues --- 0.16000 0.16075 0.16690 0.21967 0.22000 Eigenvalues --- 0.22150 0.24853 0.29092 0.30874 0.33502 Eigenvalues --- 0.35084 0.35218 0.35553 0.36283 0.36341 Eigenvalues --- 0.36784 0.36818 0.36985 0.37050 0.41076 Eigenvalues --- 0.62983 0.89476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.09138162D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -3.06D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5168920172D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 4.64D-06 Info= 0 Equed=N FErr= 1.79D-11 BErr= 7.20D-17 Old DIIS coefficients: 3.96658 -1.87825 -0.97234 -0.11600 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.26627 -0.65553 -0.07821 Iteration 1 RMS(Cart)= 0.06936631 RMS(Int)= 0.00235112 Iteration 2 RMS(Cart)= 0.00396152 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00000193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 ITry= 1 IFail=0 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 4.84D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04235 -0.00005 0.00148 0.00012 0.00159 2.04394 R2 2.04022 -0.00004 -0.00021 -0.00020 -0.00041 2.03982 R3 2.51522 -0.00019 0.00251 -0.00182 0.00068 2.51591 R4 2.06804 -0.00005 -0.00139 0.00040 -0.00099 2.06705 R5 2.83582 -0.00005 0.00149 -0.00088 0.00061 2.83643 R6 2.10259 -0.00007 -0.00188 0.00121 -0.00066 2.10192 R7 2.10161 0.00008 -0.00472 0.00144 -0.00329 2.09832 R8 2.89956 0.00001 -0.00002 -0.00123 -0.00125 2.89831 R9 2.10162 0.00008 -0.00472 0.00143 -0.00329 2.09833 R10 2.10258 -0.00007 -0.00187 0.00121 -0.00066 2.10192 R11 2.83582 -0.00005 0.00149 -0.00089 0.00060 2.83642 R12 2.06804 -0.00005 -0.00139 0.00040 -0.00099 2.06705 R13 2.51523 -0.00019 0.00251 -0.00183 0.00068 2.51591 R14 2.04235 -0.00005 0.00147 0.00012 0.00159 2.04394 R15 2.04022 -0.00004 -0.00021 -0.00020 -0.00041 2.03982 A1 1.96839 0.00029 -0.00675 0.00053 -0.00622 1.96217 A2 2.16415 -0.00010 0.00130 -0.00012 0.00118 2.16533 A3 2.15057 -0.00019 0.00545 -0.00037 0.00508 2.15565 A4 2.10425 0.00011 -0.00192 0.00071 -0.00121 2.10304 A5 2.20714 -0.00012 0.00020 -0.00099 -0.00080 2.20634 A6 1.97180 0.00001 0.00172 0.00028 0.00200 1.97380 A7 1.89678 0.00004 -0.00145 -0.00064 -0.00209 1.89469 A8 1.88822 0.00012 -0.00036 0.00252 0.00216 1.89038 A9 2.03111 -0.00017 -0.00020 -0.00100 -0.00120 2.02991 A10 1.83675 0.00005 -0.00521 0.00083 -0.00438 1.83237 A11 1.90846 0.00001 0.00378 -0.00080 0.00298 1.91144 A12 1.89267 -0.00003 0.00284 -0.00069 0.00215 1.89482 A13 1.89267 -0.00003 0.00282 -0.00068 0.00214 1.89481 A14 1.90844 0.00001 0.00380 -0.00080 0.00300 1.91144 A15 2.03114 -0.00017 -0.00019 -0.00101 -0.00120 2.02994 A16 1.83676 0.00005 -0.00520 0.00083 -0.00438 1.83238 A17 1.88818 0.00012 -0.00035 0.00252 0.00217 1.89036 A18 1.89680 0.00004 -0.00148 -0.00064 -0.00212 1.89468 A19 1.97179 0.00001 0.00170 0.00028 0.00198 1.97378 A20 2.20715 -0.00012 0.00022 -0.00100 -0.00078 2.20636 A21 2.10425 0.00011 -0.00192 0.00071 -0.00121 2.10303 A22 2.16416 -0.00010 0.00130 -0.00012 0.00118 2.16534 A23 2.15057 -0.00019 0.00545 -0.00037 0.00507 2.15564 A24 1.96839 0.00029 -0.00675 0.00053 -0.00622 1.96217 D1 3.12514 0.00001 0.00145 0.00168 0.00313 3.12828 D2 -0.01520 0.00002 0.00417 0.00338 0.00755 -0.00765 D3 -0.00267 -0.00003 0.00164 -0.00177 -0.00013 -0.00280 D4 3.14018 -0.00002 0.00436 -0.00008 0.00428 -3.13873 D5 2.05945 -0.00013 -0.07626 -0.03660 -0.11286 1.94658 D6 -2.23805 0.00001 -0.08329 -0.03465 -0.11795 -2.35600 D7 -0.10326 -0.00006 -0.07998 -0.03426 -0.11424 -0.21750 D8 -1.08097 -0.00013 -0.07371 -0.03501 -0.10873 -1.18970 D9 0.90471 0.00002 -0.08075 -0.03307 -0.11381 0.79090 D10 3.03950 -0.00005 -0.07743 -0.03267 -0.11010 2.92940 D11 -2.80473 -0.00002 0.05435 0.02302 0.07737 -2.72737 D12 -0.81069 0.00003 0.05169 0.02322 0.07491 -0.73578 D13 1.34602 -0.00002 0.05270 0.02094 0.07364 1.41966 D14 1.32177 0.00004 0.05333 0.02529 0.07862 1.40039 D15 -2.96737 0.00009 0.05067 0.02549 0.07616 -2.89121 D16 -0.81066 0.00003 0.05168 0.02321 0.07489 -0.73577 D17 -0.67227 -0.00001 0.05598 0.02510 0.08108 -0.59119 D18 1.32177 0.00004 0.05333 0.02530 0.07863 1.40040 D19 -2.80470 -0.00002 0.05434 0.02302 0.07736 -2.72735 D20 3.04058 -0.00005 -0.07793 -0.03286 -0.11079 2.92980 D21 -0.10211 -0.00006 -0.08048 -0.03450 -0.11499 -0.21709 D22 0.90580 0.00002 -0.08124 -0.03326 -0.11449 0.79130 D23 -2.23689 0.00001 -0.08379 -0.03490 -0.11869 -2.35558 D24 -1.07989 -0.00013 -0.07420 -0.03520 -0.10941 -1.18930 D25 2.06061 -0.00013 -0.07676 -0.03684 -0.11360 1.94700 D26 -0.01528 0.00002 0.00418 0.00340 0.00757 -0.00770 D27 3.14010 -0.00002 0.00436 -0.00002 0.00433 -3.13875 D28 3.12514 0.00001 0.00145 0.00165 0.00310 3.12824 D29 -0.00266 -0.00003 0.00163 -0.00177 -0.00015 -0.00281 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.201104 0.001800 NO RMS Displacement 0.070314 0.001200 NO Predicted change in Energy=-4.757405D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615664 -1.032116 0.499588 2 1 0 -0.779828 -1.268165 1.144207 3 1 0 -2.423814 -1.741033 0.596991 4 6 0 -1.646186 0.007669 -0.331337 5 1 0 -2.518462 0.184696 -0.967161 6 6 0 -0.562259 1.028390 -0.521482 7 1 0 -0.127068 0.897682 -1.536721 8 1 0 -1.030098 2.035286 -0.537066 9 6 0 0.561946 1.028382 0.521814 10 1 0 1.029537 2.035393 0.537671 11 1 0 0.126780 0.897279 1.537013 12 6 0 1.646151 0.008012 0.331414 13 1 0 2.518193 0.184897 0.967599 14 6 0 1.616138 -1.031317 -0.500101 15 1 0 0.780546 -1.267237 -1.145081 16 1 0 2.424498 -1.739972 -0.597657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081608 0.000000 3 H 1.079424 1.796035 0.000000 4 C 1.331361 2.134376 2.127078 0.000000 5 H 2.108798 3.097019 2.482733 1.093835 0.000000 6 C 2.529414 2.845351 3.519386 1.500974 2.176506 7 H 3.175940 3.507758 4.097632 2.133728 2.559593 8 H 3.290364 3.715118 4.182000 2.129113 2.413482 9 C 2.998022 2.731640 4.073092 2.577900 3.523885 10 H 4.050698 3.815126 5.117671 3.467901 4.275266 11 H 2.799095 2.380206 3.788121 2.724986 3.711599 12 C 3.427767 2.859131 4.437827 3.358381 4.365950 13 H 4.334620 3.608257 5.316953 4.365856 5.395479 14 C 3.382887 2.915561 4.246000 3.427934 4.334945 15 H 2.915825 2.770488 3.677937 2.859474 3.608769 16 H 4.245930 3.677553 4.993327 4.437977 5.317305 6 7 8 9 10 6 C 0.000000 7 H 1.112289 0.000000 8 H 1.110385 1.763212 0.000000 9 C 1.533722 2.174716 2.160945 0.000000 10 H 2.160943 2.633481 2.323178 1.110389 0.000000 11 H 2.174711 3.084199 2.633482 1.112290 1.763224 12 C 2.577922 2.725023 3.467911 1.500969 2.129091 13 H 3.523923 3.711750 4.275316 2.176487 2.413560 14 C 2.998043 2.798997 4.050677 2.529425 3.290255 15 H 2.731649 2.379920 3.815071 2.845380 3.714971 16 H 4.073126 3.788080 5.117663 3.519389 4.181897 11 12 13 14 15 11 H 0.000000 12 C 2.133719 0.000000 13 H 2.559410 1.093836 0.000000 14 C 3.176083 1.331361 2.108796 0.000000 15 H 3.508014 2.134377 3.097018 1.081606 0.000000 16 H 4.097733 2.127074 2.482725 1.079424 1.796032 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= 1.50D-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 1.601966 -1.037736 -0.542592 2 1 0 0.749314 -1.273778 -1.164801 3 1 0 2.407333 -1.746524 -0.661586 4 6 0 1.654437 0.001898 0.287426 5 1 0 2.543289 0.178925 0.899863 6 6 0 0.575815 1.022436 0.506522 7 1 0 0.167792 0.891478 1.532950 8 1 0 1.043770 2.029393 0.509851 9 6 0 -0.575736 1.022469 -0.506509 10 1 0 -1.043716 2.029419 -0.509735 11 1 0 -0.167703 0.891616 -1.532947 12 6 0 -1.654360 0.001915 -0.287540 13 1 0 -2.543035 0.178800 -0.900277 14 6 0 -1.602109 -1.037565 0.542684 15 1 0 -0.749630 -1.273491 1.165171 16 1 0 -2.407496 -1.746348 0.661566 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2630059 2.6730540 2.1627682 Leave Link 202 at Thu Oct 1 10:36:34 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= 106.244145751 ECS= 2.822789828 EG= 0.287299870 EHC= 0.000478268 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.354713718 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 141.3536572552 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:34 2020, MaxMem= 8126464000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:34 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche1.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000036 -0.002948 -0.000019 Ang= -0.34 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 2.4 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= 0.453328572380940E-01 DIIS: error= 6.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.453328572380940E-01 IErMin= 1 ErrMin= 6.19D-03 ErrMax= 6.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-03 BMatP= 1.77D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.19D-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=2.84D-03 MaxDP=2.59D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.368202022290518E-01 Delta-E= -0.008512655009 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.368202022290518E-01 IErMin= 2 ErrMin= 3.17D-03 ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-04 BMatP= 1.77D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: -0.911D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.882D+00 0.188D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.86D-03 MaxDP=2.58D-02 DE=-8.51D-03 OVMax= 2.72D-02 Cycle 3 Pass 1 IDiag 3: E= 0.335599622754046E-01 Delta-E= -0.003260239954 Rises=F Damp=F DIIS: error= 4.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.335599622754046E-01 IErMin= 3 ErrMin= 4.50D-04 ErrMax= 4.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 4.50D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.50D-03 Coeff-Com: 0.515D+00-0.118D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.513D+00-0.118D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.56D-04 MaxDP=4.25D-03 DE=-3.26D-03 OVMax= 7.34D-03 Cycle 4 Pass 1 IDiag 3: E= 0.334562868070236E-01 Delta-E= -0.000103675468 Rises=F Damp=F DIIS: error= 6.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.334562868070236E-01 IErMin= 4 ErrMin= 6.22D-05 ErrMax= 6.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-07 BMatP= 1.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D+00 0.591D+00-0.918D+00 0.158D+01 Coeff: -0.255D+00 0.591D+00-0.918D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.07D-05 MaxDP=3.79D-04 DE=-1.04D-04 OVMax= 1.24D-03 Cycle 5 Pass 1 IDiag 3: E= 0.334530114121492E-01 Delta-E= -0.000003275395 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.334530114121492E-01 IErMin= 5 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 4.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-01-0.189D+00 0.304D+00-0.697D+00 0.150D+01 Coeff: 0.814D-01-0.189D+00 0.304D+00-0.697D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=1.10D-04 DE=-3.28D-06 OVMax= 3.02D-04 Cycle 6 Pass 1 IDiag 3: E= 0.334528081483825E-01 Delta-E= -0.000000203264 Rises=F Damp=F DIIS: error= 4.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.334528081483825E-01 IErMin= 6 ErrMin= 4.66D-06 ErrMax= 4.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-01 0.370D-01-0.613D-01 0.162D+00-0.537D+00 0.141D+01 Coeff: -0.159D-01 0.370D-01-0.613D-01 0.162D+00-0.537D+00 0.141D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=3.14D-05 DE=-2.03D-07 OVMax= 6.07D-05 Cycle 7 Pass 1 IDiag 3: E= 0.334527974912646E-01 Delta-E= -0.000000010657 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.334527974912646E-01 IErMin= 7 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-11 BMatP= 1.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-02-0.495D-02 0.890D-02-0.308D-01 0.146D+00-0.596D+00 Coeff-Com: 0.147D+01 Coeff: 0.211D-02-0.495D-02 0.890D-02-0.308D-01 0.146D+00-0.596D+00 Coeff: 0.147D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=7.50D-06 DE=-1.07D-08 OVMax= 1.03D-05 Cycle 8 Pass 1 IDiag 3: E= 0.334527969636440E-01 Delta-E= -0.000000000528 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.334527969636440E-01 IErMin= 8 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 8.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-03 0.777D-03-0.158D-02 0.726D-02-0.410D-01 0.189D+00 Coeff-Com: -0.585D+00 0.143D+01 Coeff: -0.326D-03 0.777D-03-0.158D-02 0.726D-02-0.410D-01 0.189D+00 Coeff: -0.585D+00 0.143D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=1.11D-06 DE=-5.28D-10 OVMax= 1.23D-06 Cycle 9 Pass 1 IDiag 3: E= 0.334527969473868E-01 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 7.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.334527969473868E-01 IErMin= 9 ErrMin= 7.16D-08 ErrMax= 7.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 2.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-04-0.119D-03 0.364D-03-0.276D-02 0.188D-01-0.927D-01 Coeff-Com: 0.304D+00-0.872D+00 0.164D+01 Coeff: 0.466D-04-0.119D-03 0.364D-03-0.276D-02 0.188D-01-0.927D-01 Coeff: 0.304D+00-0.872D+00 0.164D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.12D-08 MaxDP=5.08D-07 DE=-1.63D-11 OVMax= 3.47D-07 Cycle 10 Pass 1 IDiag 3: E= 0.334527969463068E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.334527969463068E-01 IErMin=10 ErrMin= 2.44D-08 ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-14 BMatP= 1.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.305D-04-0.152D-03 0.150D-02-0.108D-01 0.544D-01 Coeff-Com: -0.181D+00 0.539D+00-0.123D+01 0.183D+01 Coeff: -0.104D-04 0.305D-04-0.152D-03 0.150D-02-0.108D-01 0.544D-01 Coeff: -0.181D+00 0.539D+00-0.123D+01 0.183D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=2.50D-07 DE=-1.08D-12 OVMax= 1.76D-07 Cycle 11 Pass 1 IDiag 3: E= 0.334527969462499E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.27D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.334527969462499E-01 IErMin=11 ErrMin= 4.27D-09 ErrMax= 4.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 1.76D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-05-0.779D-05 0.667D-04-0.759D-03 0.559D-02-0.284D-01 Coeff-Com: 0.944D-01-0.283D+00 0.670D+00-0.117D+01 0.171D+01 Coeff: 0.192D-05-0.779D-05 0.667D-04-0.759D-03 0.559D-02-0.284D-01 Coeff: 0.944D-01-0.283D+00 0.670D+00-0.117D+01 0.171D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=5.65D-08 DE=-5.68D-14 OVMax= 4.46D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.334527969462E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0007 KE=-5.055225508861D+01 PE=-2.111906973593D+02 EE= 1.204227479897D+02 Leave Link 502 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-3.22097099D-06 3.12117927D-01-2.22125780D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000704517 -0.000101164 0.000329540 2 1 0.000048204 0.000512371 -0.000321386 3 1 -0.000380978 0.000405999 -0.000497974 4 6 -0.000132889 -0.000842592 0.000818131 5 1 -0.000053332 0.000123708 -0.000184416 6 6 -0.000533300 -0.000532388 -0.000628687 7 1 0.000360313 -0.000364223 -0.000144222 8 1 -0.000206658 0.000796793 0.000294308 9 6 0.000532689 -0.000528244 0.000628866 10 1 0.000205615 0.000796565 -0.000293167 11 1 -0.000360771 -0.000363413 0.000143853 12 6 0.000134838 -0.000843682 -0.000819171 13 1 0.000054806 0.000123505 0.000184042 14 6 -0.000705400 -0.000101812 -0.000328276 15 1 -0.000048676 0.000513093 0.000320638 16 1 0.000381021 0.000405483 0.000497920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843682 RMS 0.000456429 Leave Link 716 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935416 RMS 0.000330411 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 = .33041D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.18D-05 DEPred=-4.76D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 8.1375D-01 1.3681D+00 Trust test= 8.78D-01 RLast= 4.56D-01 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00476 0.00570 0.01707 0.01778 Eigenvalues --- 0.03192 0.03202 0.03202 0.03268 0.03598 Eigenvalues --- 0.03814 0.05242 0.05581 0.09972 0.10453 Eigenvalues --- 0.13239 0.13259 0.15195 0.16000 0.16000 Eigenvalues --- 0.16000 0.16093 0.16854 0.21955 0.22000 Eigenvalues --- 0.22185 0.24709 0.29119 0.30874 0.33997 Eigenvalues --- 0.35084 0.35218 0.36115 0.36318 0.36341 Eigenvalues --- 0.36784 0.36840 0.36985 0.37204 0.42648 Eigenvalues --- 0.62983 0.92759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-2.22537855D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -4.18D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6345246578D-02 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 8.97D-07 Info= 0 Equed=N FErr= 7.23D-11 BErr= 7.91D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.90353 0.44756 -0.33910 -0.29593 0.28394 Iteration 1 RMS(Cart)= 0.01011806 RMS(Int)= 0.00002487 Iteration 2 RMS(Cart)= 0.00004088 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 ITry= 1 IFail=0 DXMaxC= 2.66D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04394 -0.00027 -0.00011 -0.00028 -0.00039 2.04356 R2 2.03982 -0.00003 -0.00001 0.00005 0.00005 2.03986 R3 2.51591 -0.00094 0.00221 -0.00234 -0.00013 2.51578 R4 2.06705 0.00017 -0.00075 0.00085 0.00010 2.06715 R5 2.83643 -0.00018 0.00142 -0.00153 -0.00010 2.83633 R6 2.10192 0.00032 -0.00174 0.00178 0.00005 2.10197 R7 2.09832 0.00081 -0.00156 0.00225 0.00069 2.09901 R8 2.89831 0.00037 0.00218 -0.00121 0.00097 2.89929 R9 2.09833 0.00080 -0.00156 0.00224 0.00068 2.09902 R10 2.10192 0.00032 -0.00174 0.00178 0.00005 2.10197 R11 2.83642 -0.00018 0.00142 -0.00152 -0.00010 2.83632 R12 2.06705 0.00017 -0.00074 0.00085 0.00010 2.06715 R13 2.51591 -0.00094 0.00221 -0.00234 -0.00013 2.51578 R14 2.04394 -0.00027 -0.00011 -0.00028 -0.00039 2.04355 R15 2.03982 -0.00003 -0.00001 0.00005 0.00005 2.03986 A1 1.96217 0.00088 0.00222 0.00059 0.00281 1.96498 A2 2.16533 -0.00023 -0.00078 -0.00001 -0.00078 2.16454 A3 2.15565 -0.00064 -0.00144 -0.00058 -0.00202 2.15362 A4 2.10304 0.00031 0.00014 0.00060 0.00073 2.10377 A5 2.20634 -0.00032 0.00043 -0.00104 -0.00061 2.20573 A6 1.97380 0.00001 -0.00056 0.00044 -0.00012 1.97367 A7 1.89469 0.00017 0.00066 -0.00040 0.00026 1.89495 A8 1.89038 0.00023 -0.00173 0.00223 0.00050 1.89089 A9 2.02991 -0.00033 -0.00042 -0.00086 -0.00128 2.02863 A10 1.83237 0.00018 0.00112 0.00068 0.00179 1.83416 A11 1.91144 -0.00009 0.00060 -0.00121 -0.00061 1.91083 A12 1.89482 -0.00010 -0.00009 -0.00024 -0.00033 1.89449 A13 1.89481 -0.00010 -0.00010 -0.00024 -0.00033 1.89448 A14 1.91144 -0.00008 0.00060 -0.00121 -0.00061 1.91082 A15 2.02994 -0.00034 -0.00043 -0.00087 -0.00129 2.02865 A16 1.83238 0.00018 0.00113 0.00067 0.00179 1.83417 A17 1.89036 0.00023 -0.00173 0.00224 0.00051 1.89087 A18 1.89468 0.00017 0.00066 -0.00039 0.00026 1.89495 A19 1.97378 0.00001 -0.00056 0.00045 -0.00012 1.97366 A20 2.20636 -0.00032 0.00043 -0.00105 -0.00062 2.20574 A21 2.10303 0.00031 0.00014 0.00060 0.00073 2.10377 A22 2.16534 -0.00023 -0.00078 -0.00001 -0.00079 2.16455 A23 2.15564 -0.00064 -0.00144 -0.00058 -0.00202 2.15362 A24 1.96217 0.00088 0.00222 0.00059 0.00281 1.96498 D1 3.12828 0.00002 0.00025 -0.00011 0.00014 3.12841 D2 -0.00765 0.00004 -0.00121 0.00173 0.00052 -0.00713 D3 -0.00280 -0.00003 0.00020 -0.00038 -0.00018 -0.00298 D4 -3.13873 -0.00000 -0.00126 0.00146 0.00021 -3.13852 D5 1.94658 -0.00021 0.00535 -0.00201 0.00334 1.94993 D6 -2.35600 0.00020 0.00611 -0.00028 0.00583 -2.35017 D7 -0.21750 0.00001 0.00433 0.00056 0.00489 -0.21261 D8 -1.18970 -0.00019 0.00399 -0.00029 0.00370 -1.18600 D9 0.79090 0.00022 0.00475 0.00144 0.00619 0.79709 D10 2.92940 0.00003 0.00297 0.00229 0.00525 2.93465 D11 -2.72737 -0.00002 0.00817 -0.00021 0.00796 -2.71940 D12 -0.73578 0.00009 0.00977 -0.00018 0.00959 -0.72619 D13 1.41966 -0.00001 0.01082 -0.00236 0.00847 1.42813 D14 1.40039 0.00007 0.00712 0.00197 0.00908 1.40947 D15 -2.89121 0.00019 0.00871 0.00200 0.01070 -2.88050 D16 -0.73577 0.00009 0.00977 -0.00018 0.00959 -0.72618 D17 -0.59119 -0.00004 0.00553 0.00194 0.00746 -0.58373 D18 1.40040 0.00007 0.00712 0.00196 0.00908 1.40948 D19 -2.72735 -0.00002 0.00818 -0.00022 0.00796 -2.71939 D20 2.92980 0.00003 0.00297 0.00229 0.00526 2.93506 D21 -0.21709 0.00001 0.00434 0.00058 0.00492 -0.21217 D22 0.79130 0.00022 0.00476 0.00144 0.00620 0.79750 D23 -2.35558 0.00020 0.00613 -0.00028 0.00586 -2.34973 D24 -1.18930 -0.00019 0.00400 -0.00029 0.00371 -1.18559 D25 1.94700 -0.00022 0.00537 -0.00200 0.00336 1.95037 D26 -0.00770 0.00004 -0.00121 0.00175 0.00053 -0.00717 D27 -3.13875 -0.00001 -0.00126 0.00145 0.00019 -3.13856 D28 3.12824 0.00002 0.00025 -0.00008 0.00017 3.12840 D29 -0.00281 -0.00003 0.00020 -0.00037 -0.00018 -0.00299 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.026566 0.001800 NO RMS Displacement 0.010113 0.001200 NO Predicted change in Energy=-1.070257D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621976 -1.027012 0.508236 2 1 0 -0.789215 -1.258112 1.158261 3 1 0 -2.432427 -1.733323 0.605727 4 6 0 -1.647617 0.006443 -0.330602 5 1 0 -2.516382 0.180065 -0.972238 6 6 0 -0.561229 1.024047 -0.522963 7 1 0 -0.123532 0.887731 -1.536413 8 1 0 -1.026390 2.032521 -0.542136 9 6 0 0.560922 1.024049 0.523297 10 1 0 1.025833 2.032636 0.542728 11 1 0 0.123250 0.887357 1.536707 12 6 0 1.647583 0.006786 0.330689 13 1 0 2.516120 0.180254 0.972677 14 6 0 1.622442 -1.026200 -0.508743 15 1 0 0.789928 -1.257143 -1.159139 16 1 0 2.433098 -1.732252 -0.606398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081403 0.000000 3 H 1.079449 1.797572 0.000000 4 C 1.331291 2.133698 2.125894 0.000000 5 H 2.109218 3.096851 2.481547 1.093890 0.000000 6 C 2.528913 2.843720 3.518297 1.500919 2.176414 7 H 3.176817 3.508425 4.097521 2.133889 2.558284 8 H 3.289186 3.711586 4.180443 2.129709 2.415917 9 C 2.995350 2.726593 4.070630 2.577267 3.524022 10 H 4.046422 3.808189 5.113314 3.466338 4.274861 11 H 2.787181 2.361960 3.777059 2.720077 3.709815 12 C 3.433698 2.867548 4.444110 3.360900 4.366492 13 H 4.335555 3.609512 5.318322 4.366400 5.395255 14 C 3.400072 2.940879 4.264273 3.433856 4.335869 15 H 2.941152 2.804288 3.704736 2.867882 3.610011 16 H 4.264199 3.704339 5.014238 4.444250 5.318660 6 7 8 9 10 6 C 0.000000 7 H 1.112313 0.000000 8 H 1.110748 1.764732 0.000000 9 C 1.534237 2.174733 2.161416 0.000000 10 H 2.161415 2.637172 2.321325 1.110751 0.000000 11 H 2.174727 3.083012 2.637169 1.112313 1.764742 12 C 2.577284 2.720107 3.466346 1.500918 2.129695 13 H 3.524061 3.709963 4.274918 2.176404 2.416016 14 C 2.995352 2.787053 4.046380 2.528922 3.289074 15 H 2.726568 2.361616 3.808095 2.843742 3.711421 16 H 4.070644 3.776983 5.113286 3.518302 4.180343 11 12 13 14 15 11 H 0.000000 12 C 2.133888 0.000000 13 H 2.558115 1.093891 0.000000 14 C 3.176970 1.331291 2.109217 0.000000 15 H 3.508692 2.133700 3.096852 1.081401 0.000000 16 H 4.097639 2.125892 2.481542 1.079449 1.797570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.36D-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 1.610128 -1.032523 -0.545306 2 1 0 0.762791 -1.263620 -1.176215 3 1 0 2.418242 -1.738700 -0.661388 4 6 0 1.654750 0.000780 0.292925 5 1 0 2.537898 0.174405 0.914615 6 6 0 0.572892 1.018194 0.510205 7 1 0 0.158439 0.881627 1.533346 8 1 0 1.038230 2.026730 0.518956 9 6 0 -0.572828 1.018232 -0.510192 10 1 0 -1.038200 2.026757 -0.518825 11 1 0 -0.158362 0.881791 -1.533346 12 6 0 -1.654674 0.000779 -0.293046 13 1 0 -2.537650 0.174244 -0.915027 14 6 0 -1.610254 -1.032360 0.545398 15 1 0 -0.763092 -1.263306 1.176595 16 1 0 -2.418375 -1.738545 0.661381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2776985 2.6589676 2.1627522 Leave Link 202 at Thu Oct 1 10:36:35 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= 106.222815489 ECS= 2.822530495 EG= 0.287340747 EHC= 0.000478201 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.333164932 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 141.3321084698 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:35 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 2.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche1.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.001405 -0.000002 Ang= 0.16 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.336222027910367E-01 DIIS: error= 8.92D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.336222027910367E-01 IErMin= 1 ErrMin= 8.92D-04 ErrMax= 8.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.92D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.51D-04 MaxDP=3.22D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.334863738439992E-01 Delta-E= -0.000135828947 Rises=F Damp=F DIIS: error= 4.59D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.334863738439992E-01 IErMin= 2 ErrMin= 4.59D-04 ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 3.04D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03 Coeff-Com: -0.834D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.830D+00 0.183D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=3.12D-03 DE=-1.36D-04 OVMax= 2.86D-03 Cycle 3 Pass 1 IDiag 3: E= 0.334404364363081E-01 Delta-E= -0.000045937408 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.334404364363081E-01 IErMin= 3 ErrMin= 6.15D-05 ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 7.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D+00-0.102D+01 0.159D+01 Coeff: 0.427D+00-0.102D+01 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.54D-05 MaxDP=5.09D-04 DE=-4.59D-05 OVMax= 5.62D-04 Cycle 4 Pass 1 IDiag 3: E= 0.334392768745317E-01 Delta-E= -0.000001159562 Rises=F Damp=F DIIS: error= 6.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.334392768745317E-01 IErMin= 4 ErrMin= 6.02D-06 ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D+00 0.468D+00-0.819D+00 0.155D+01 Coeff: -0.195D+00 0.468D+00-0.819D+00 0.155D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.07D-06 MaxDP=5.64D-05 DE=-1.16D-06 OVMax= 1.16D-04 Cycle 5 Pass 1 IDiag 3: E= 0.334392414196145E-01 Delta-E= -0.000000035455 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.334392414196145E-01 IErMin= 5 ErrMin= 1.90D-06 ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 5.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.980D-01-0.236D+00 0.421D+00-0.936D+00 0.165D+01 Coeff: 0.980D-01-0.236D+00 0.421D+00-0.936D+00 0.165D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.52D-06 MaxDP=1.15D-05 DE=-3.55D-08 OVMax= 3.16D-05 Cycle 6 Pass 1 IDiag 3: E= 0.334392390860785E-01 Delta-E= -0.000000002334 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.334392390860785E-01 IErMin= 6 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.112D+00-0.199D+00 0.453D+00-0.915D+00 0.160D+01 Coeff: -0.463D-01 0.112D+00-0.199D+00 0.453D+00-0.915D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.43D-07 MaxDP=3.09D-06 DE=-2.33D-09 OVMax= 7.14D-06 Cycle 7 Pass 1 IDiag 3: E= 0.334392389745517E-01 Delta-E= -0.000000000112 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.334392389745517E-01 IErMin= 7 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-13 BMatP= 1.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-01-0.389D-01 0.697D-01-0.159D+00 0.332D+00-0.732D+00 Coeff-Com: 0.151D+01 Coeff: 0.162D-01-0.389D-01 0.697D-01-0.159D+00 0.332D+00-0.732D+00 Coeff: 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=6.70D-07 DE=-1.12D-10 OVMax= 1.23D-06 Cycle 8 Pass 1 IDiag 3: E= 0.334392389693221E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.334392389693221E-01 IErMin= 8 ErrMin= 2.03D-08 ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-14 BMatP= 7.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.114D-01-0.204D-01 0.466D-01-0.972D-01 0.219D+00 Coeff-Com: -0.552D+00 0.140D+01 Coeff: -0.475D-02 0.114D-01-0.204D-01 0.466D-01-0.972D-01 0.219D+00 Coeff: -0.552D+00 0.140D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=9.78D-08 DE=-5.23D-12 OVMax= 1.79D-07 Cycle 9 Pass 1 IDiag 3: E= 0.334392389692653E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.79D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.334392389692653E-01 IErMin= 9 ErrMin= 4.79D-09 ErrMax= 4.79D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 2.24D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.306D-02 0.546D-02-0.124D-01 0.258D-01-0.595D-01 Coeff-Com: 0.163D+00-0.554D+00 0.143D+01 Coeff: 0.127D-02-0.306D-02 0.546D-02-0.124D-01 0.258D-01-0.595D-01 Coeff: 0.163D+00-0.554D+00 0.143D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=1.93D-08 DE=-5.68D-14 OVMax= 3.32D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.334392389693E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0007 KE=-5.055250142426D+01 PE=-2.111467534099D+02 EE= 1.204005856034D+02 Leave Link 502 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:36 2020, MaxMem= 8126464000 cpu: 0.4 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 =-8.13585506D-06 3.10991106D-01-1.08376121D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523579 -0.000070924 0.000210460 2 1 0.000039190 0.000339471 -0.000274158 3 1 -0.000272602 0.000283061 -0.000352460 4 6 -0.000086593 -0.000638801 0.000584185 5 1 -0.000042559 0.000089472 -0.000136231 6 6 -0.000397592 -0.000340525 -0.000353192 7 1 0.000243237 -0.000229082 -0.000147112 8 1 -0.000129307 0.000566633 0.000202675 9 6 0.000397598 -0.000338885 0.000353409 10 1 0.000128789 0.000565948 -0.000201855 11 1 -0.000243331 -0.000228753 0.000146675 12 6 0.000087659 -0.000638402 -0.000585589 13 1 0.000042861 0.000089178 0.000136173 14 6 -0.000523639 -0.000070395 -0.000209882 15 1 -0.000039613 0.000339489 0.000274035 16 1 0.000272324 0.000282518 0.000352867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638801 RMS 0.000322064 Leave Link 716 at Thu Oct 1 10:36:37 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 0.000685463 RMS 0.000235911 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 = .23591D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.36D-05 DEPred=-1.07D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 1.3686D+00 9.7546D-02 Trust test= 1.27D+00 RLast= 3.25D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00570 0.00754 0.01707 0.01828 Eigenvalues --- 0.03202 0.03202 0.03216 0.03298 0.03610 Eigenvalues --- 0.03902 0.05105 0.05247 0.09722 0.09955 Eigenvalues --- 0.11398 0.13229 0.13652 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16250 0.21942 0.21957 Eigenvalues --- 0.22000 0.24786 0.28591 0.30069 0.30874 Eigenvalues --- 0.34714 0.35084 0.35218 0.36268 0.36341 Eigenvalues --- 0.36784 0.36790 0.36939 0.36985 0.38939 Eigenvalues --- 0.62983 0.82845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-3.41129897D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -1.36D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2377718182D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.25D-06 Info= 0 Equed=N FErr= 8.58D-11 BErr= 1.38D-16 Old DIIS coefficients: 1.26119 0.53342 -2.36675 0.03402 1.05677 Old DIIS coefficients: 0.48135 DidBck=F Rises=F RFO-DIIS coefs: 1.12381 0.47531 -2.00000 0.03031 0.94165 RFO-DIIS coefs: 0.42892 Iteration 1 RMS(Cart)= 0.00900173 RMS(Int)= 0.00003774 Iteration 2 RMS(Cart)= 0.00007145 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 ITry= 1 IFail=0 DXMaxC= 2.77D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04356 -0.00021 -0.00063 -0.00018 -0.00080 2.04275 R2 2.03986 -0.00001 -0.00022 0.00028 0.00006 2.03992 R3 2.51578 -0.00068 -0.00088 0.00043 -0.00044 2.51533 R4 2.06715 0.00013 0.00005 0.00024 0.00029 2.06744 R5 2.83633 -0.00011 -0.00031 0.00070 0.00039 2.83672 R6 2.10197 0.00026 0.00006 0.00046 0.00052 2.10248 R7 2.09901 0.00057 0.00150 0.00018 0.00168 2.10068 R8 2.89929 0.00027 0.00118 0.00157 0.00275 2.90204 R9 2.09902 0.00056 0.00150 0.00017 0.00167 2.10069 R10 2.10197 0.00026 0.00006 0.00045 0.00052 2.10248 R11 2.83632 -0.00011 -0.00031 0.00070 0.00040 2.83672 R12 2.06715 0.00013 0.00005 0.00023 0.00029 2.06744 R13 2.51578 -0.00069 -0.00088 0.00044 -0.00044 2.51533 R14 2.04355 -0.00021 -0.00063 -0.00017 -0.00080 2.04275 R15 2.03986 -0.00001 -0.00022 0.00028 0.00006 2.03992 A1 1.96498 0.00062 0.00547 0.00099 0.00646 1.97144 A2 2.16454 -0.00017 -0.00160 -0.00011 -0.00171 2.16283 A3 2.15362 -0.00045 -0.00386 -0.00088 -0.00474 2.14888 A4 2.10377 0.00022 0.00168 -0.00013 0.00155 2.10532 A5 2.20573 -0.00022 -0.00116 -0.00002 -0.00118 2.20455 A6 1.97367 -0.00000 -0.00053 0.00014 -0.00039 1.97329 A7 1.89495 0.00004 0.00048 -0.00053 -0.00005 1.89490 A8 1.89089 0.00021 0.00096 0.00098 0.00195 1.89284 A9 2.02863 -0.00018 -0.00216 0.00012 -0.00204 2.02659 A10 1.83416 0.00012 0.00406 -0.00046 0.00360 1.83776 A11 1.91083 -0.00002 -0.00139 0.00025 -0.00114 1.90969 A12 1.89449 -0.00014 -0.00128 -0.00042 -0.00169 1.89280 A13 1.89448 -0.00014 -0.00128 -0.00042 -0.00168 1.89280 A14 1.91082 -0.00002 -0.00139 0.00025 -0.00114 1.90968 A15 2.02865 -0.00018 -0.00218 0.00011 -0.00206 2.02659 A16 1.83417 0.00012 0.00406 -0.00047 0.00359 1.83776 A17 1.89087 0.00021 0.00096 0.00099 0.00196 1.89283 A18 1.89495 0.00004 0.00048 -0.00052 -0.00004 1.89490 A19 1.97366 0.00000 -0.00053 0.00015 -0.00037 1.97329 A20 2.20574 -0.00022 -0.00116 -0.00003 -0.00119 2.20455 A21 2.10377 0.00022 0.00168 -0.00013 0.00155 2.10532 A22 2.16455 -0.00017 -0.00160 -0.00011 -0.00172 2.16283 A23 2.15362 -0.00045 -0.00386 -0.00088 -0.00474 2.14888 A24 1.96498 0.00062 0.00547 0.00099 0.00647 1.97144 D1 3.12841 -0.00004 -0.00088 0.00051 -0.00038 3.12804 D2 -0.00713 0.00001 0.00040 0.00166 0.00206 -0.00506 D3 -0.00298 -0.00004 -0.00219 0.00055 -0.00164 -0.00462 D4 -3.13852 0.00001 -0.00091 0.00170 0.00080 -3.13772 D5 1.94993 -0.00019 -0.00139 -0.01508 -0.01647 1.93346 D6 -2.35017 0.00008 0.00410 -0.01539 -0.01128 -2.36145 D7 -0.21261 -0.00006 0.00167 -0.01507 -0.01340 -0.22601 D8 -1.18600 -0.00014 -0.00019 -0.01401 -0.01419 -1.20019 D9 0.79709 0.00013 0.00531 -0.01431 -0.00901 0.78809 D10 2.93465 -0.00002 0.00288 -0.01400 -0.01113 2.92352 D11 -2.71940 -0.00007 0.00364 0.01264 0.01628 -2.70312 D12 -0.72619 -0.00001 0.00703 0.01199 0.01902 -0.70717 D13 1.42813 -0.00011 0.00490 0.01158 0.01648 1.44462 D14 1.40947 0.00003 0.00576 0.01305 0.01881 1.42828 D15 -2.88050 0.00009 0.00915 0.01240 0.02155 -2.85895 D16 -0.72618 -0.00001 0.00703 0.01199 0.01902 -0.70717 D17 -0.58373 -0.00003 0.00238 0.01369 0.01606 -0.56767 D18 1.40948 0.00003 0.00577 0.01304 0.01881 1.42828 D19 -2.71939 -0.00007 0.00364 0.01263 0.01627 -2.70312 D20 2.93506 -0.00002 0.00289 -0.01409 -0.01121 2.92384 D21 -0.21217 -0.00006 0.00167 -0.01516 -0.01349 -0.22567 D22 0.79750 0.00013 0.00531 -0.01441 -0.00909 0.78841 D23 -2.34973 0.00008 0.00410 -0.01548 -0.01137 -2.36110 D24 -1.18559 -0.00014 -0.00018 -0.01410 -0.01429 -1.19987 D25 1.95037 -0.00019 -0.00140 -0.01517 -0.01657 1.93380 D26 -0.00717 0.00001 0.00041 0.00167 0.00209 -0.00508 D27 -3.13856 0.00001 -0.00089 0.00170 0.00081 -3.13774 D28 3.12840 -0.00004 -0.00088 0.00053 -0.00036 3.12805 D29 -0.00299 -0.00004 -0.00219 0.00056 -0.00163 -0.00462 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.027734 0.001800 NO RMS Displacement 0.009027 0.001200 NO Predicted change in Energy=-1.208677D-05 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 -1.624936 -1.026049 0.508326 2 1 0 -0.788551 -1.260452 1.151779 3 1 0 -2.440801 -1.726050 0.606530 4 6 0 -1.651499 0.009199 -0.327897 5 1 0 -2.522697 0.189002 -0.964774 6 6 0 -0.560018 1.020672 -0.525308 7 1 0 -0.118745 0.873081 -1.535923 8 1 0 -1.018760 2.032921 -0.550601 9 6 0 0.559727 1.020680 0.525657 10 1 0 1.018190 2.033049 0.551237 11 1 0 0.118488 0.872681 1.536227 12 6 0 1.651495 0.009571 0.327959 13 1 0 2.522513 0.189254 0.965120 14 6 0 1.625375 -1.025235 -0.508825 15 1 0 0.789190 -1.259500 -1.152588 16 1 0 2.441437 -1.724977 -0.607230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080979 0.000000 3 H 1.079481 1.801112 0.000000 4 C 1.331058 2.132167 2.123027 0.000000 5 H 2.110059 3.096446 2.478534 1.094041 0.000000 6 C 2.528145 2.840488 3.516089 1.501126 2.176445 7 H 3.170846 3.496333 4.091153 2.134234 2.563817 8 H 3.293338 3.714485 4.182226 2.131996 2.415244 9 C 2.993686 2.722764 4.068689 2.577047 3.523409 10 H 4.043024 3.804223 5.108669 3.463537 4.270442 11 H 2.775119 2.349633 3.764000 2.711718 3.701119 12 C 3.440937 2.871492 4.453860 3.367480 4.373470 13 H 4.345913 3.619342 5.332115 4.373407 5.401725 14 C 3.405748 2.939383 4.274218 3.441031 4.346120 15 H 2.939582 2.792736 3.707426 2.871703 3.619673 16 H 4.274150 3.707118 5.030851 4.453934 5.332334 6 7 8 9 10 6 C 0.000000 7 H 1.112586 0.000000 8 H 1.111634 1.768082 0.000000 9 C 1.535694 2.175367 2.162079 0.000000 10 H 2.162081 2.644690 2.315861 1.111636 0.000000 11 H 2.175362 3.081297 2.644682 1.112586 1.768085 12 C 2.577049 2.711726 3.463535 1.501127 2.131992 13 H 3.523439 3.701227 4.270495 2.176447 2.415339 14 C 2.993652 2.774976 4.042958 2.528147 3.293251 15 H 2.722688 2.349297 3.804091 2.840489 3.714342 16 H 4.068665 3.763896 5.108617 3.516091 4.182157 11 12 13 14 15 11 H 0.000000 12 C 2.134240 0.000000 13 H 2.563703 1.094043 0.000000 14 C 3.170967 1.331058 2.110060 0.000000 15 H 3.496536 2.132166 3.096446 1.080979 0.000000 16 H 4.091251 2.123027 2.478535 1.079482 1.801112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.67D-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 1.613749 -1.031606 -0.543563 2 1 0 0.763683 -1.266017 -1.168827 3 1 0 2.427407 -1.731459 -0.659523 4 6 0 1.658227 0.003484 0.292096 5 1 0 2.542964 0.183301 0.910022 6 6 0 0.571113 1.014745 0.513260 7 1 0 0.151818 0.866888 1.533151 8 1 0 1.030138 2.027061 0.528829 9 6 0 -0.571095 1.014779 -0.513248 10 1 0 -1.030160 2.027080 -0.528708 11 1 0 -0.151786 0.867047 -1.533152 12 6 0 -1.658177 0.003459 -0.292190 13 1 0 -2.542795 0.183128 -0.910333 14 6 0 -1.613810 -1.031506 0.543630 15 1 0 -0.763865 -1.265763 1.169115 16 1 0 -2.427446 -1.731396 0.659518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2949857 2.6506992 2.1597947 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= 106.215890006 ECS= 2.821226208 EG= 0.287334308 EHC= 0.000477849 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.324928370 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 141.3238719077 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: 1.3 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) Initial guess from the checkpoint file: "hexadiene_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000484 -0.000008 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:37 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.335700720720808E-01 DIIS: error= 6.86D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.335700720720808E-01 IErMin= 1 ErrMin= 6.86D-04 ErrMax= 6.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 2.58D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.86D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.12D-04 MaxDP=2.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.334607261922315E-01 Delta-E= -0.000109345880 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.334607261922315E-01 IErMin= 2 ErrMin= 3.08D-04 ErrMax= 3.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-06 BMatP= 2.58D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: -0.756D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.753D+00 0.175D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=1.60D-03 DE=-1.09D-04 OVMax= 2.43D-03 Cycle 3 Pass 1 IDiag 3: E= 0.334273291002205E-01 Delta-E= -0.000033397092 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.334273291002205E-01 IErMin= 3 ErrMin= 5.25D-05 ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 5.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D+00-0.995D+00 0.160D+01 Coeff: 0.395D+00-0.995D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.51D-05 MaxDP=3.12D-04 DE=-3.34D-05 OVMax= 7.34D-04 Cycle 4 Pass 1 IDiag 3: E= 0.334261334184589E-01 Delta-E= -0.000001195682 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.334261334184589E-01 IErMin= 4 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-09 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D+00 0.664D+00-0.122D+01 0.182D+01 Coeff: -0.260D+00 0.664D+00-0.122D+01 0.182D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.64D-05 MaxDP=8.48D-05 DE=-1.20D-06 OVMax= 2.25D-04 Cycle 5 Pass 1 IDiag 3: E= 0.334260501892061E-01 Delta-E= -0.000000083229 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.334260501892061E-01 IErMin= 5 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 9.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-01-0.252D+00 0.473D+00-0.796D+00 0.148D+01 Coeff: 0.984D-01-0.252D+00 0.473D+00-0.796D+00 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.17D-05 DE=-8.32D-08 OVMax= 2.43D-05 Cycle 6 Pass 1 IDiag 3: E= 0.334260483297442E-01 Delta-E= -0.000000001859 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.334260483297442E-01 IErMin= 6 ErrMin= 4.54D-07 ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.379D-01 0.968D-01-0.182D+00 0.312D+00-0.699D+00 0.151D+01 Coeff: -0.379D-01 0.968D-01-0.182D+00 0.312D+00-0.699D+00 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.72D-07 MaxDP=2.72D-06 DE=-1.86D-09 OVMax= 4.94D-06 Cycle 7 Pass 1 IDiag 3: E= 0.334260482316324E-01 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.334260482316324E-01 IErMin= 7 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-13 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.172D-01-0.440D-01 0.829D-01-0.142D+00 0.323D+00-0.805D+00 Coeff-Com: 0.157D+01 Coeff: 0.172D-01-0.440D-01 0.829D-01-0.142D+00 0.323D+00-0.805D+00 Coeff: 0.157D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=8.88D-07 DE=-9.81D-11 OVMax= 8.62D-07 Cycle 8 Pass 1 IDiag 3: E= 0.334260482269428E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.334260482269428E-01 IErMin= 8 ErrMin= 3.29D-08 ErrMax= 3.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-14 BMatP= 6.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-02 0.162D-01-0.306D-01 0.524D-01-0.120D+00 0.309D+00 Coeff-Com: -0.727D+00 0.151D+01 Coeff: -0.635D-02 0.162D-01-0.306D-01 0.524D-01-0.120D+00 0.309D+00 Coeff: -0.727D+00 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.18D-08 MaxDP=2.15D-07 DE=-4.69D-12 OVMax= 1.66D-07 Cycle 9 Pass 1 IDiag 3: E= 0.334260482266870E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.56D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.334260482266870E-01 IErMin= 9 ErrMin= 6.56D-09 ErrMax= 6.56D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-15 BMatP= 2.99D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-02-0.529D-02 0.997D-02-0.171D-01 0.392D-01-0.102D+00 Coeff-Com: 0.255D+00-0.693D+00 0.151D+01 Coeff: 0.207D-02-0.529D-02 0.997D-02-0.171D-01 0.392D-01-0.102D+00 Coeff: 0.255D+00-0.693D+00 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=4.46D-08 DE=-2.56D-13 OVMax= 4.11D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.334260482267E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0007 KE=-5.055317282722D+01 PE=-2.111297887032D+02 EE= 1.203925156709D+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 =-8.65686458D-06 3.09745151D-01-1.85054316D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078221 -0.000010419 0.000010566 2 1 -0.000010647 -0.000001472 -0.000067457 3 1 -0.000040766 -0.000017848 -0.000013509 4 6 0.000162416 0.000094662 -0.000017445 5 1 -0.000009773 0.000029771 -0.000001539 6 6 -0.000021659 -0.000067235 0.000240165 7 1 -0.000003766 0.000017008 -0.000025835 8 1 0.000027212 -0.000043498 0.000009597 9 6 0.000021465 -0.000068488 -0.000240304 10 1 -0.000027146 -0.000044035 -0.000009495 11 1 0.000003992 0.000016669 0.000025564 12 6 -0.000162120 0.000095607 0.000017922 13 1 0.000008872 0.000029755 0.000001325 14 6 -0.000077399 -0.000010537 -0.000010909 15 1 0.000010648 -0.000002105 0.000067576 16 1 0.000040449 -0.000017836 0.000013779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240304 RMS 0.000069602 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 0.000224225 RMS 0.000063321 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 = .63321D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.32D-05 DEPred=-1.21D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 1.3686D+00 2.1553D-01 Trust test= 1.09D+00 RLast= 7.18D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00570 0.00762 0.01709 0.01827 Eigenvalues --- 0.03202 0.03202 0.03210 0.03302 0.03629 Eigenvalues --- 0.03881 0.04968 0.05258 0.09277 0.09926 Eigenvalues --- 0.11332 0.13213 0.13623 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16206 0.21902 0.21963 Eigenvalues --- 0.22000 0.25532 0.28938 0.29945 0.30874 Eigenvalues --- 0.34894 0.35084 0.35218 0.36270 0.36341 Eigenvalues --- 0.36784 0.36811 0.36978 0.36985 0.38361 Eigenvalues --- 0.62983 0.81415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.53041439D-05. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -1.32D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2216251820D-01 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 1.60D-07 Info= 0 Equed=N FErr= 5.56D-10 BErr= 9.97D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.82D-07 Info= 0 Equed=N FErr= 9.35D-11 BErr= 3.84D-17 RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.55721 -1.36897 1.10563 -0.38843 0.07371 RFO-DIIS coefs: 0.02085 0.00000 Iteration 1 RMS(Cart)= 0.02703772 RMS(Int)= 0.00035634 Iteration 2 RMS(Cart)= 0.00056728 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000138 ITry= 1 IFail=0 DXMaxC= 8.54D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04275 -0.00005 0.00027 -0.00016 0.00012 2.04287 R2 2.03992 0.00004 -0.00011 0.00019 0.00008 2.04000 R3 2.51533 -0.00002 -0.00005 0.00004 -0.00001 2.51532 R4 2.06744 0.00001 -0.00015 0.00012 -0.00003 2.06741 R5 2.83672 -0.00021 0.00042 -0.00102 -0.00060 2.83611 R6 2.10248 0.00002 0.00015 0.00010 0.00025 2.10273 R7 2.10068 -0.00005 -0.00038 -0.00005 -0.00042 2.10026 R8 2.90204 -0.00022 0.00037 -0.00095 -0.00058 2.90146 R9 2.10069 -0.00005 -0.00038 -0.00005 -0.00043 2.10026 R10 2.10248 0.00002 0.00015 0.00010 0.00025 2.10273 R11 2.83672 -0.00021 0.00041 -0.00101 -0.00060 2.83612 R12 2.06744 0.00001 -0.00015 0.00012 -0.00003 2.06741 R13 2.51533 -0.00002 -0.00005 0.00004 -0.00001 2.51532 R14 2.04275 -0.00005 0.00027 -0.00016 0.00012 2.04287 R15 2.03992 0.00004 -0.00011 0.00019 0.00008 2.04000 A1 1.97144 0.00003 -0.00024 0.00033 0.00010 1.97154 A2 2.16283 -0.00001 -0.00002 -0.00005 -0.00007 2.16276 A3 2.14888 -0.00002 0.00027 -0.00028 -0.00002 2.14886 A4 2.10532 0.00001 -0.00001 0.00011 0.00010 2.10542 A5 2.20455 0.00003 -0.00039 0.00017 -0.00022 2.20433 A6 1.97329 -0.00003 0.00039 -0.00028 0.00011 1.97339 A7 1.89490 -0.00009 -0.00079 0.00016 -0.00063 1.89427 A8 1.89284 0.00003 0.00133 -0.00041 0.00092 1.89376 A9 2.02659 0.00010 -0.00042 0.00043 0.00001 2.02660 A10 1.83776 0.00001 -0.00053 0.00015 -0.00037 1.83738 A11 1.90969 0.00003 0.00057 0.00001 0.00057 1.91026 A12 1.89280 -0.00008 -0.00017 -0.00037 -0.00054 1.89226 A13 1.89280 -0.00008 -0.00017 -0.00037 -0.00054 1.89226 A14 1.90968 0.00003 0.00057 0.00000 0.00058 1.91026 A15 2.02659 0.00010 -0.00043 0.00044 0.00002 2.02661 A16 1.83776 0.00001 -0.00053 0.00015 -0.00038 1.83738 A17 1.89283 0.00003 0.00133 -0.00041 0.00093 1.89376 A18 1.89490 -0.00009 -0.00080 0.00016 -0.00064 1.89427 A19 1.97329 -0.00004 0.00039 -0.00029 0.00010 1.97339 A20 2.20455 0.00003 -0.00039 0.00018 -0.00021 2.20434 A21 2.10532 0.00001 -0.00001 0.00011 0.00009 2.10542 A22 2.16283 -0.00001 -0.00002 -0.00005 -0.00007 2.16276 A23 2.14888 -0.00002 0.00027 -0.00028 -0.00002 2.14886 A24 1.97144 0.00003 -0.00023 0.00033 0.00009 1.97154 D1 3.12804 -0.00005 0.00057 -0.00026 0.00030 3.12834 D2 -0.00506 -0.00003 0.00275 -0.00022 0.00253 -0.00253 D3 -0.00462 -0.00001 -0.00087 0.00051 -0.00036 -0.00498 D4 -3.13772 0.00002 0.00132 0.00055 0.00187 -3.13585 D5 1.93346 -0.00004 -0.04159 0.00010 -0.04150 1.89196 D6 -2.36145 -0.00006 -0.04193 0.00015 -0.04178 -2.40323 D7 -0.22601 -0.00008 -0.04140 -0.00036 -0.04176 -0.26777 D8 -1.20019 -0.00002 -0.03955 0.00013 -0.03941 -1.23960 D9 0.78809 -0.00004 -0.03988 0.00018 -0.03970 0.74839 D10 2.92352 -0.00005 -0.03935 -0.00032 -0.03967 2.88385 D11 -2.70312 -0.00005 0.02293 0.00017 0.02310 -2.68002 D12 -0.70717 -0.00007 0.02251 0.00015 0.02266 -0.68451 D13 1.44462 -0.00009 0.02160 0.00069 0.02229 1.46691 D14 1.42828 -0.00003 0.02383 -0.00037 0.02346 1.45174 D15 -2.85895 -0.00005 0.02341 -0.00039 0.02302 -2.83593 D16 -0.70717 -0.00007 0.02250 0.00015 0.02266 -0.68451 D17 -0.56767 -0.00000 0.02425 -0.00035 0.02390 -0.54377 D18 1.42828 -0.00003 0.02383 -0.00038 0.02346 1.45174 D19 -2.70312 -0.00005 0.02292 0.00017 0.02309 -2.68003 D20 2.92384 -0.00005 -0.03958 -0.00034 -0.03992 2.88392 D21 -0.22567 -0.00008 -0.04166 -0.00036 -0.04202 -0.26769 D22 0.78841 -0.00004 -0.04011 0.00016 -0.03995 0.74846 D23 -2.36110 -0.00006 -0.04220 0.00014 -0.04205 -2.40315 D24 -1.19987 -0.00001 -0.03978 0.00011 -0.03966 -1.23953 D25 1.93380 -0.00004 -0.04186 0.00010 -0.04176 1.89204 D26 -0.00508 -0.00003 0.00277 -0.00022 0.00255 -0.00254 D27 -3.13774 0.00002 0.00136 0.00053 0.00189 -3.13586 D28 3.12805 -0.00005 0.00054 -0.00024 0.00030 3.12835 D29 -0.00462 -0.00001 -0.00087 0.00051 -0.00036 -0.00498 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.085430 0.001800 NO RMS Displacement 0.027154 0.001200 NO Predicted change in Energy=-7.642182D-06 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 -1.623680 -1.033906 0.489175 2 1 0 -0.774776 -1.292044 1.106732 3 1 0 -2.445374 -1.726445 0.592027 4 6 0 -1.658202 0.020141 -0.322917 5 1 0 -2.542349 0.224228 -0.934083 6 6 0 -0.558891 1.021432 -0.526271 7 1 0 -0.117403 0.861970 -1.535133 8 1 0 -1.008824 2.037110 -0.560775 9 6 0 0.558597 1.021401 0.526643 10 1 0 1.008207 2.037209 0.561547 11 1 0 0.117157 0.861402 1.535440 12 6 0 1.658233 0.020542 0.322905 13 1 0 2.542283 0.224640 0.934210 14 6 0 1.624096 -1.033156 -0.489657 15 1 0 0.775313 -1.291293 -1.107380 16 1 0 2.446020 -1.725383 -0.592771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081041 0.000000 3 H 1.079523 1.801256 0.000000 4 C 1.331052 2.132174 2.123046 0.000000 5 H 2.110098 3.096501 2.478616 1.094025 0.000000 6 C 2.527710 2.839978 3.515713 1.500807 2.176225 7 H 3.156111 3.471508 4.079724 2.133589 2.578437 8 H 3.303268 3.730767 4.190104 2.132236 2.403664 9 C 2.998003 2.732474 4.071704 2.576523 3.519244 10 H 4.045221 3.815781 5.108154 3.458406 4.257964 11 H 2.778016 2.369950 3.762119 2.704276 3.684766 12 C 3.451153 2.873465 4.468107 3.378731 4.389350 13 H 4.374613 3.651435 5.366614 4.389335 5.417011 14 C 3.392073 2.893107 4.267467 3.451190 4.374677 15 H 2.893164 2.702789 3.667446 2.873540 3.651536 16 H 4.267459 3.667373 5.032841 4.468144 5.366685 6 7 8 9 10 6 C 0.000000 7 H 1.112718 0.000000 8 H 1.111410 1.767755 0.000000 9 C 1.535385 2.175619 2.161238 0.000000 10 H 2.161237 2.654101 2.308250 1.111410 0.000000 11 H 2.175616 3.079519 2.654098 1.112718 1.767756 12 C 2.576532 2.704291 3.458414 1.500809 2.132236 13 H 3.519256 3.684804 4.257979 2.176224 2.403680 14 C 2.998017 2.778011 4.045227 2.527718 3.303255 15 H 2.732487 2.369907 3.815781 2.839991 3.730748 16 H 4.071720 3.762125 5.108163 3.515719 4.190091 11 12 13 14 15 11 H 0.000000 12 C 2.133589 0.000000 13 H 2.578407 1.094026 0.000000 14 C 3.156142 1.331053 2.110098 0.000000 15 H 3.471564 2.132176 3.096502 1.081041 0.000000 16 H 4.079748 2.123047 2.478614 1.079524 1.801255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.09D-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 1.610634 -1.040291 -0.531348 2 1 0 0.746043 -1.298436 -1.126741 3 1 0 2.429490 -1.732680 -0.655615 4 6 0 1.666040 0.013594 0.279797 5 1 0 2.565705 0.217694 0.867876 6 6 0 0.572219 1.014670 0.511796 7 1 0 0.157062 0.854931 1.531732 8 1 0 1.022741 2.030411 0.534835 9 6 0 -0.572193 1.014680 -0.511791 10 1 0 -1.022711 2.030424 -0.534812 11 1 0 -0.157032 0.854957 -1.531727 12 6 0 -1.666025 0.013605 -0.279820 13 1 0 -2.565658 0.217690 -0.867955 14 6 0 -1.610671 -1.040254 0.531362 15 1 0 -0.746118 -1.298385 1.126816 16 1 0 -2.429540 -1.732632 0.655607 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3088740 2.6546947 2.1486851 Leave Link 202 at Thu Oct 1 10:36:38 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= 106.214792880 ECS= 2.821716202 EG= 0.287403377 EHC= 0.000477939 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.324390399 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 141.3233339363 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: 1.2 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_gauche1.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000006 -0.001228 -0.000001 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 10:36:38 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= 0.352189427704559E-01 DIIS: error= 2.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.352189427704559E-01 IErMin= 1 ErrMin= 2.64D-03 ErrMax= 2.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.64D-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=1.10D-03 MaxDP=1.04D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.339311056889358E-01 Delta-E= -0.001287837082 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.339311056889358E-01 IErMin= 2 ErrMin= 1.35D-03 ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-05 BMatP= 2.68D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.35D-02 Coeff-Com: -0.914D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.901D+00 0.190D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.13D-03 MaxDP=1.05D-02 DE=-1.29D-03 OVMax= 1.02D-02 Cycle 3 Pass 1 IDiag 3: E= 0.334351292380290E-01 Delta-E= -0.000495976451 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.334351292380290E-01 IErMin= 3 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 6.83D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-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+00-0.118D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=1.58D-03 DE=-4.96D-04 OVMax= 2.66D-03 Cycle 4 Pass 1 IDiag 3: E= 0.334208102699449E-01 Delta-E= -0.000014318968 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.334208102699449E-01 IErMin= 4 ErrMin= 2.36D-05 ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-08 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D+00 0.570D+00-0.878D+00 0.156D+01 Coeff: -0.249D+00 0.570D+00-0.878D+00 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=1.36D-04 DE=-1.43D-05 OVMax= 4.39D-04 Cycle 5 Pass 1 IDiag 3: E= 0.334203983548775E-01 Delta-E= -0.000000411915 Rises=F Damp=F DIIS: error= 6.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.334203983548775E-01 IErMin= 5 ErrMin= 6.91D-06 ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 5.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D+00-0.239D+00 0.376D+00-0.857D+00 0.162D+01 Coeff: 0.104D+00-0.239D+00 0.376D+00-0.857D+00 0.162D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.70D-06 MaxDP=4.94D-05 DE=-4.12D-07 OVMax= 1.29D-04 Cycle 6 Pass 1 IDiag 3: E= 0.334203660731589E-01 Delta-E= -0.000000032282 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.334203660731589E-01 IErMin= 6 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 3.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-01 0.798D-01-0.126D+00 0.298D+00-0.683D+00 0.147D+01 Coeff: -0.348D-01 0.798D-01-0.126D+00 0.298D+00-0.683D+00 0.147D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=1.02D-05 DE=-3.23D-08 OVMax= 1.87D-05 Cycle 7 Pass 1 IDiag 3: E= 0.334203649155711E-01 Delta-E= -0.000000001158 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.334203649155711E-01 IErMin= 7 ErrMin= 3.91D-07 ErrMax= 3.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-12 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.715D-02-0.164D-01 0.259D-01-0.627D-01 0.157D+00-0.498D+00 Coeff-Com: 0.139D+01 Coeff: 0.715D-02-0.164D-01 0.259D-01-0.627D-01 0.157D+00-0.498D+00 Coeff: 0.139D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=2.08D-06 DE=-1.16D-09 OVMax= 2.84D-06 Cycle 8 Pass 1 IDiag 3: E= 0.334203648705511E-01 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.334203648705511E-01 IErMin= 8 ErrMin= 6.20D-08 ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 7.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.268D-02-0.427D-02 0.108D-01-0.289D-01 0.110D+00 Coeff-Com: -0.441D+00 0.135D+01 Coeff: -0.117D-02 0.268D-02-0.427D-02 0.108D-01-0.289D-01 0.110D+00 Coeff: -0.441D+00 0.135D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.46D-08 MaxDP=3.46D-07 DE=-4.50D-11 OVMax= 4.05D-07 Cycle 9 Pass 1 IDiag 3: E= 0.334203648689311E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.334203648689311E-01 IErMin= 9 ErrMin= 1.69D-08 ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-14 BMatP= 2.58D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-03-0.523D-03 0.851D-03-0.236D-02 0.724D-02-0.358D-01 Coeff-Com: 0.179D+00-0.723D+00 0.157D+01 Coeff: 0.227D-03-0.523D-03 0.851D-03-0.236D-02 0.724D-02-0.358D-01 Coeff: 0.179D+00-0.723D+00 0.157D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.16D-07 DE=-1.62D-12 OVMax= 1.59D-07 Cycle 10 Pass 1 IDiag 3: E= 0.334203648689311E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.34D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.334203648689311E-01 IErMin=10 ErrMin= 6.34D-09 ErrMax= 6.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-15 BMatP= 1.94D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-04 0.109D-03-0.186D-03 0.629D-03-0.238D-02 0.150D-01 Coeff-Com: -0.828D-01 0.368D+00-0.105D+01 0.175D+01 Coeff: -0.471D-04 0.109D-03-0.186D-03 0.629D-03-0.238D-02 0.150D-01 Coeff: -0.828D-01 0.368D+00-0.105D+01 0.175D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=6.54D-08 DE= 0.00D+00 OVMax= 5.55D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.334203648689E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0007 KE=-5.055525919170D+01 PE=-2.111239454666D+02 EE= 1.203892910869D+02 Leave Link 502 at Thu Oct 1 10:36:38 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:39 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-7.54351264D-07 3.09128732D-01-1.86406985D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053629 -0.000045840 0.000040622 2 1 -0.000025636 0.000032137 -0.000002899 3 1 -0.000027262 0.000000634 -0.000005159 4 6 -0.000009606 -0.000023638 -0.000025194 5 1 -0.000040186 -0.000010602 0.000000943 6 6 -0.000010756 0.000006704 -0.000009244 7 1 0.000010426 0.000001883 -0.000022344 8 1 -0.000012125 0.000038105 -0.000023061 9 6 0.000011807 0.000006265 0.000009131 10 1 0.000012353 0.000037845 0.000023100 11 1 -0.000010339 0.000001941 0.000022487 12 6 0.000009188 -0.000023093 0.000024512 13 1 0.000039851 -0.000010669 -0.000001005 14 6 -0.000053998 -0.000044544 -0.000040495 15 1 0.000025551 0.000032273 0.000003213 16 1 0.000027101 0.000000600 0.000005394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053998 RMS 0.000025011 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 0.000076548 RMS 0.000026190 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 = .26190D-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= -5.68D-06 DEPred=-7.64D-06 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.3686D+00 4.7219D-01 Trust test= 7.44D-01 RLast= 1.57D-01 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00570 0.00764 0.01709 0.01849 Eigenvalues --- 0.03202 0.03202 0.03204 0.03336 0.03629 Eigenvalues --- 0.03883 0.04761 0.05258 0.08621 0.09926 Eigenvalues --- 0.11047 0.13213 0.13657 0.15955 0.16000 Eigenvalues --- 0.16000 0.16000 0.16229 0.21803 0.21962 Eigenvalues --- 0.22000 0.25078 0.28822 0.29443 0.30874 Eigenvalues --- 0.34890 0.35084 0.35218 0.36274 0.36341 Eigenvalues --- 0.36689 0.36784 0.36979 0.36985 0.37999 Eigenvalues --- 0.62983 0.80617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.83536522D-07. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -5.68D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4549639510D-02 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 1.31D-07 Info= 0 Equed=N FErr= 2.30D-10 BErr= 9.71D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.08D-07 Info= 0 Equed=N FErr= 5.97D-11 BErr= 8.68D-17 RFO-DIIS uses 7 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.61534 0.49394 -0.36265 0.32955 -0.25143 RFO-DIIS coefs: 0.17042 0.00483 0.00000 Iteration 1 RMS(Cart)= 0.00714642 RMS(Int)= 0.00002491 Iteration 2 RMS(Cart)= 0.00004078 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ITry= 1 IFail=0 DXMaxC= 2.18D-02 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04287 -0.00003 -0.00002 -0.00010 -0.00012 2.04275 R2 2.04000 0.00002 -0.00004 0.00009 0.00005 2.04005 R3 2.51532 0.00003 -0.00007 0.00010 0.00002 2.51534 R4 2.06741 0.00003 0.00004 0.00004 0.00008 2.06749 R5 2.83611 0.00007 0.00028 -0.00017 0.00011 2.83623 R6 2.10273 0.00002 0.00002 -0.00001 0.00001 2.10274 R7 2.10026 0.00004 0.00025 -0.00007 0.00018 2.10044 R8 2.90146 0.00008 0.00020 -0.00007 0.00013 2.90159 R9 2.10026 0.00004 0.00025 -0.00007 0.00018 2.10044 R10 2.10273 0.00002 0.00002 -0.00001 0.00001 2.10274 R11 2.83612 0.00007 0.00028 -0.00017 0.00011 2.83623 R12 2.06741 0.00003 0.00004 0.00004 0.00008 2.06749 R13 2.51532 0.00003 -0.00008 0.00010 0.00002 2.51534 R14 2.04287 -0.00003 -0.00002 -0.00010 -0.00012 2.04275 R15 2.04000 0.00002 -0.00004 0.00009 0.00005 2.04005 A1 1.97154 0.00002 -0.00004 0.00020 0.00017 1.97170 A2 2.16276 -0.00001 0.00005 -0.00007 -0.00002 2.16274 A3 2.14886 -0.00002 -0.00001 -0.00013 -0.00014 2.14872 A4 2.10542 -0.00002 -0.00003 -0.00005 -0.00008 2.10534 A5 2.20433 -0.00002 0.00009 -0.00004 0.00005 2.20438 A6 1.97339 0.00004 -0.00006 0.00010 0.00004 1.97343 A7 1.89427 0.00002 0.00014 0.00000 0.00014 1.89441 A8 1.89376 0.00001 -0.00013 -0.00003 -0.00017 1.89359 A9 2.02660 -0.00005 0.00010 -0.00007 0.00003 2.02663 A10 1.83738 -0.00001 0.00011 -0.00006 0.00004 1.83743 A11 1.91026 0.00000 -0.00024 0.00003 -0.00021 1.91005 A12 1.89226 0.00003 0.00004 0.00013 0.00017 1.89243 A13 1.89226 0.00003 0.00004 0.00013 0.00017 1.89243 A14 1.91026 0.00000 -0.00024 0.00003 -0.00021 1.91005 A15 2.02661 -0.00005 0.00009 -0.00007 0.00002 2.02663 A16 1.83738 -0.00001 0.00011 -0.00006 0.00004 1.83743 A17 1.89376 0.00001 -0.00014 -0.00003 -0.00017 1.89359 A18 1.89427 0.00002 0.00014 0.00000 0.00014 1.89441 A19 1.97339 0.00004 -0.00006 0.00010 0.00004 1.97343 A20 2.20434 -0.00003 0.00009 -0.00005 0.00005 2.20438 A21 2.10542 -0.00002 -0.00003 -0.00005 -0.00008 2.10534 A22 2.16276 -0.00001 0.00005 -0.00007 -0.00002 2.16274 A23 2.14886 -0.00002 -0.00001 -0.00013 -0.00014 2.14872 A24 1.97154 0.00002 -0.00004 0.00020 0.00017 1.97170 D1 3.12834 0.00003 0.00008 0.00021 0.00029 3.12863 D2 -0.00253 0.00001 -0.00066 0.00007 -0.00060 -0.00313 D3 -0.00498 0.00000 -0.00008 0.00026 0.00018 -0.00480 D4 -3.13585 -0.00001 -0.00083 0.00012 -0.00071 -3.13656 D5 1.89196 0.00001 0.01102 0.00009 0.01111 1.90307 D6 -2.40323 0.00001 0.01114 0.00000 0.01115 -2.39208 D7 -0.26777 0.00003 0.01115 0.00010 0.01125 -0.25652 D8 -1.23960 -0.00000 0.01032 -0.00004 0.01028 -1.22932 D9 0.74839 -0.00000 0.01045 -0.00013 0.01032 0.75871 D10 2.88385 0.00002 0.01046 -0.00003 0.01042 2.89427 D11 -2.68002 0.00000 -0.00707 -0.00003 -0.00710 -2.68712 D12 -0.68451 0.00001 -0.00705 -0.00001 -0.00706 -0.69157 D13 1.46691 0.00000 -0.00699 -0.00004 -0.00702 1.45989 D14 1.45174 0.00001 -0.00713 -0.00000 -0.00713 1.44461 D15 -2.83593 0.00001 -0.00711 0.00001 -0.00710 -2.84303 D16 -0.68451 0.00001 -0.00705 -0.00001 -0.00706 -0.69157 D17 -0.54377 0.00001 -0.00715 -0.00001 -0.00716 -0.55094 D18 1.45174 0.00001 -0.00713 -0.00000 -0.00713 1.44461 D19 -2.68003 0.00000 -0.00707 -0.00002 -0.00709 -2.68712 D20 2.88392 0.00002 0.01053 -0.00004 0.01049 2.89441 D21 -0.26769 0.00003 0.01122 0.00009 0.01132 -0.25637 D22 0.74846 -0.00000 0.01052 -0.00014 0.01038 0.75884 D23 -2.40315 0.00001 0.01122 -0.00000 0.01121 -2.39194 D24 -1.23953 -0.00000 0.01039 -0.00005 0.01034 -1.22919 D25 1.89204 0.00001 0.01109 0.00009 0.01117 1.90321 D26 -0.00254 0.00001 -0.00067 0.00007 -0.00060 -0.00314 D27 -3.13586 -0.00001 -0.00083 0.00012 -0.00071 -3.13657 D28 3.12835 0.00003 0.00008 0.00021 0.00028 3.12863 D29 -0.00498 0.00000 -0.00008 0.00026 0.00018 -0.00480 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.021834 0.001800 NO RMS Displacement 0.007136 0.001200 NO Predicted change in Energy=-4.776222D-07 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: 0.0 (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 -1.623136 -1.032211 0.493825 2 1 0 -0.777386 -1.283821 1.118249 3 1 0 -2.443197 -1.726928 0.595290 4 6 0 -1.656083 0.017101 -0.324459 5 1 0 -2.537149 0.214696 -0.942249 6 6 0 -0.559251 1.021573 -0.525940 7 1 0 -0.117812 0.865766 -1.535399 8 1 0 -1.011850 2.036259 -0.557658 9 6 0 0.558961 1.021554 0.526307 10 1 0 1.011247 2.036368 0.558397 11 1 0 0.117566 0.865240 1.535707 12 6 0 1.656108 0.017499 0.324463 13 1 0 2.537057 0.215072 0.942429 14 6 0 1.623556 -1.031441 -0.494313 15 1 0 0.777941 -1.283016 -1.118934 16 1 0 2.443837 -1.725863 -0.596024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080975 0.000000 3 H 1.079549 1.801321 0.000000 4 C 1.331063 2.132115 2.122998 0.000000 5 H 2.110096 3.096445 2.478459 1.094069 0.000000 6 C 2.527806 2.840033 3.515774 1.500867 2.176337 7 H 3.160074 3.478162 4.082807 2.133750 2.574667 8 H 3.300726 3.726469 4.188033 2.132233 2.406769 9 C 2.996757 2.729646 4.070855 2.576654 3.520450 10 H 4.044789 3.812649 5.108516 3.459988 4.261635 11 H 2.777748 2.365095 3.763141 2.706545 3.689307 12 C 3.447321 2.871485 4.463259 3.375161 4.384843 13 H 4.366254 3.641857 5.356753 4.384817 5.412908 14 C 3.393734 2.903200 4.267249 3.447365 4.366345 15 H 2.903285 2.724707 3.675779 2.871579 3.642002 16 H 4.267223 3.675650 5.030142 4.463296 5.356851 6 7 8 9 10 6 C 0.000000 7 H 1.112723 0.000000 8 H 1.111503 1.767862 0.000000 9 C 1.535455 2.175528 2.161493 0.000000 10 H 2.161494 2.651238 2.310519 1.111503 0.000000 11 H 2.175525 3.080113 2.651235 1.112723 1.767863 12 C 2.576658 2.706554 3.459990 1.500866 2.132229 13 H 3.520465 3.689357 4.261658 2.176335 2.406802 14 C 2.996751 2.777699 4.044769 2.527808 3.300692 15 H 2.729626 2.364969 3.812607 2.840038 3.726417 16 H 4.070854 3.763111 5.108503 3.515776 4.188004 11 12 13 14 15 11 H 0.000000 12 C 2.133750 0.000000 13 H 2.574614 1.094069 0.000000 14 C 3.160124 1.331063 2.110096 0.000000 15 H 3.478249 2.132115 3.096446 1.080975 0.000000 16 H 4.082845 2.122998 2.478458 1.079549 1.801321 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= 1.15D-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 1.610408 -1.038332 -0.534673 2 1 0 0.749280 -1.289951 -1.137710 3 1 0 2.427770 -1.732896 -0.656847 4 6 0 1.663734 0.010819 0.282743 5 1 0 2.560007 0.208430 0.878250 6 6 0 0.572151 1.015073 0.511918 7 1 0 0.156230 0.858989 1.532114 8 1 0 1.025246 2.029825 0.532469 9 6 0 -0.572137 1.015088 -0.511911 10 1 0 -1.025244 2.029835 -0.532420 11 1 0 -0.156210 0.859050 -1.532111 12 6 0 -1.663712 0.010815 -0.282782 13 1 0 -2.559935 0.208372 -0.878385 14 6 0 -1.610441 -1.038286 0.534700 15 1 0 -0.749365 -1.289853 1.137833 16 1 0 -2.427800 -1.732861 0.656838 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3036496 2.6553195 2.1521745 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= 106.220420993 ECS= 2.821509602 EG= 0.287386959 EHC= 0.000477854 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.329795408 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 141.3287389456 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: 1.3 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 10:36:39 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 10:36:39 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_gauche1.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000189 -0.000001 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 10:36:40 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= 0.335425916019858E-01 DIIS: error= 6.76D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.335425916019858E-01 IErMin= 1 ErrMin= 6.76D-04 ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.88D-04 MaxDP=2.63D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.334545544342859E-01 Delta-E= -0.000088037168 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.334545544342859E-01 IErMin= 2 ErrMin= 3.42D-04 ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-06 BMatP= 1.84D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: -0.901D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.898D+00 0.190D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.92D-04 MaxDP=2.67D-03 DE=-8.80D-05 OVMax= 2.70D-03 Cycle 3 Pass 1 IDiag 3: E= 0.334209805947125E-01 Delta-E= -0.000033573840 Rises=F Damp=F DIIS: error= 4.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.334209805947125E-01 IErMin= 3 ErrMin= 4.44D-05 ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 4.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D+00-0.118D+01 0.166D+01 Coeff: 0.518D+00-0.118D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.42D-05 MaxDP=4.02D-04 DE=-3.36D-05 OVMax= 7.06D-04 Cycle 4 Pass 1 IDiag 3: E= 0.334199882155986E-01 Delta-E= -0.000000992379 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.334199882155986E-01 IErMin= 4 ErrMin= 6.60D-06 ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D+00 0.587D+00-0.911D+00 0.158D+01 Coeff: -0.256D+00 0.587D+00-0.911D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.81D-06 MaxDP=3.94D-05 DE=-9.92D-07 OVMax= 1.22D-04 Cycle 5 Pass 1 IDiag 3: E= 0.334199572628222E-01 Delta-E= -0.000000030953 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.334199572628222E-01 IErMin= 5 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 4.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00-0.236D+00 0.377D+00-0.828D+00 0.158D+01 Coeff: 0.103D+00-0.236D+00 0.377D+00-0.828D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=1.23D-05 DE=-3.10D-08 OVMax= 3.17D-05 Cycle 6 Pass 1 IDiag 3: E= 0.334199552265204E-01 Delta-E= -0.000000002036 Rises=F Damp=F DIIS: error= 5.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.334199552265204E-01 IErMin= 6 ErrMin= 5.05D-07 ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.107D+00-0.170D+00 0.381D+00-0.849D+00 0.158D+01 Coeff: -0.464D-01 0.107D+00-0.170D+00 0.381D+00-0.849D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=3.29D-06 DE=-2.04D-09 OVMax= 5.09D-06 Cycle 7 Pass 1 IDiag 3: E= 0.334199551408290E-01 Delta-E= -0.000000000086 Rises=F Damp=F DIIS: error= 9.99D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.334199551408290E-01 IErMin= 7 ErrMin= 9.99D-08 ErrMax= 9.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-13 BMatP= 1.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01-0.377D-01 0.600D-01-0.135D+00 0.307D+00-0.674D+00 Coeff-Com: 0.146D+01 Coeff: 0.164D-01-0.377D-01 0.600D-01-0.135D+00 0.307D+00-0.674D+00 Coeff: 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.60D-08 MaxDP=5.42D-07 DE=-8.57D-11 OVMax= 6.28D-07 Cycle 8 Pass 1 IDiag 3: E= 0.334199551384131E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.334199551384131E-01 IErMin= 8 ErrMin= 1.35D-08 ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 4.24D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.117D-01-0.186D-01 0.419D-01-0.957D-01 0.213D+00 Coeff-Com: -0.544D+00 0.140D+01 Coeff: -0.509D-02 0.117D-01-0.186D-01 0.419D-01-0.957D-01 0.213D+00 Coeff: -0.544D+00 0.140D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=7.59D-08 DE=-2.42D-12 OVMax= 7.86D-08 Cycle 9 Pass 1 IDiag 3: E= 0.334199551382142E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.11D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.334199551382142E-01 IErMin= 9 ErrMin= 5.11D-09 ErrMax= 5.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-15 BMatP= 1.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-02-0.445D-02 0.709D-02-0.160D-01 0.366D-01-0.819D-01 Coeff-Com: 0.222D+00-0.771D+00 0.161D+01 Coeff: 0.194D-02-0.445D-02 0.709D-02-0.160D-01 0.366D-01-0.819D-01 Coeff: 0.222D+00-0.771D+00 0.161D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.87D-09 MaxDP=4.42D-08 DE=-1.99D-13 OVMax= 3.25D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.334199551382E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0007 KE=-5.055465971969D+01 PE=-2.111363384113D+02 EE= 1.203956791405D+02 Leave Link 502 at Thu Oct 1 10:36:40 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 10:36:40 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 10:36:40 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 =-2.53815442D-06 3.09604126D-01-3.70392113D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014032 -0.000017695 0.000021462 2 1 -0.000006625 0.000002836 -0.000010835 3 1 -0.000008220 -0.000004172 -0.000005603 4 6 0.000003818 0.000016255 -0.000008615 5 1 -0.000008579 -0.000004851 -0.000000070 6 6 0.000000441 0.000002302 0.000021839 7 1 0.000000447 0.000007226 -0.000010207 8 1 0.000001915 -0.000001834 -0.000008669 9 6 -0.000000543 0.000002256 -0.000021867 10 1 -0.000001918 -0.000001814 0.000008729 11 1 -0.000000470 0.000007186 0.000010191 12 6 -0.000003572 0.000016318 0.000008695 13 1 0.000008487 -0.000004855 -0.000000025 14 6 -0.000014032 -0.000017779 -0.000021503 15 1 0.000006627 0.000002790 0.000010862 16 1 0.000008192 -0.000004170 0.000005617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021867 RMS 0.000010064 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 0.000018170 RMS 0.000006493 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 = .64935D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -4.10D-07 DEPred=-4.78D-07 R= 8.58D-01 Trust test= 8.58D-01 RLast= 4.31D-02 DXMaxT set to 8.14D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00570 0.00758 0.01709 0.01892 Eigenvalues --- 0.03197 0.03202 0.03202 0.03442 0.03629 Eigenvalues --- 0.03890 0.04991 0.05258 0.09149 0.09927 Eigenvalues --- 0.11156 0.13213 0.13656 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16126 0.21856 0.21963 Eigenvalues --- 0.22000 0.25309 0.28946 0.29874 0.30874 Eigenvalues --- 0.34971 0.35084 0.35218 0.36252 0.36341 Eigenvalues --- 0.36562 0.36784 0.36975 0.36985 0.38108 Eigenvalues --- 0.62983 0.81298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.86906117D-08. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -4.10D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9155476826D-03 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 1.91D-08 Info= 0 Equed=N FErr= 1.93D-10 BErr= 8.74D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.25D-08 Info= 0 Equed=N FErr= 7.14D-11 BErr= 9.70D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.57D-08 Info= 0 Equed=N FErr= 6.59D-11 BErr= 7.56D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 9.23D-08 Info= 0 Equed=N FErr= 1.02D-11 BErr= 6.11D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.42D-07 Info= 0 Equed=N FErr= 1.90D-12 BErr= 5.22D-17 RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.91662 0.10410 -0.00146 -0.06109 0.04183 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00150660 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 4.88D-03 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04275 -0.00001 0.00001 -0.00004 -0.00002 2.04272 R2 2.04005 0.00001 -0.00000 0.00002 0.00002 2.04007 R3 2.51534 0.00002 -0.00000 0.00003 0.00002 2.51537 R4 2.06749 0.00001 -0.00001 0.00002 0.00001 2.06751 R5 2.83623 0.00001 -0.00001 0.00004 0.00003 2.83626 R6 2.10274 0.00001 0.00001 0.00002 0.00003 2.10277 R7 2.10044 -0.00000 -0.00002 0.00001 -0.00001 2.10042 R8 2.90159 0.00000 -0.00001 0.00003 0.00002 2.90161 R9 2.10044 -0.00000 -0.00002 0.00001 -0.00001 2.10042 R10 2.10274 0.00001 0.00001 0.00002 0.00003 2.10277 R11 2.83623 0.00001 -0.00001 0.00004 0.00003 2.83626 R12 2.06749 0.00001 -0.00001 0.00002 0.00001 2.06751 R13 2.51534 0.00002 -0.00000 0.00003 0.00002 2.51537 R14 2.04275 -0.00001 0.00001 -0.00004 -0.00002 2.04272 R15 2.04005 0.00001 -0.00000 0.00002 0.00002 2.04007 A1 1.97170 0.00001 -0.00000 0.00005 0.00005 1.97175 A2 2.16274 0.00000 0.00000 -0.00001 -0.00001 2.16273 A3 2.14872 -0.00001 0.00000 -0.00005 -0.00004 2.14867 A4 2.10534 -0.00001 0.00001 -0.00007 -0.00006 2.10528 A5 2.20438 0.00001 -0.00001 0.00001 0.00000 2.20438 A6 1.97343 0.00001 -0.00000 0.00006 0.00006 1.97349 A7 1.89441 -0.00001 -0.00004 0.00000 -0.00003 1.89438 A8 1.89359 0.00000 0.00005 0.00002 0.00007 1.89366 A9 2.02663 0.00001 0.00001 -0.00001 0.00001 2.02663 A10 1.83743 -0.00000 -0.00002 -0.00008 -0.00010 1.83733 A11 1.91005 0.00000 0.00003 -0.00001 0.00002 1.91007 A12 1.89243 -0.00000 -0.00004 0.00006 0.00002 1.89244 A13 1.89243 -0.00000 -0.00004 0.00006 0.00002 1.89245 A14 1.91005 0.00000 0.00003 -0.00001 0.00002 1.91007 A15 2.02663 0.00001 0.00001 -0.00001 0.00001 2.02664 A16 1.83743 -0.00000 -0.00002 -0.00008 -0.00010 1.83733 A17 1.89359 0.00000 0.00005 0.00002 0.00007 1.89366 A18 1.89441 -0.00001 -0.00004 0.00000 -0.00003 1.89438 A19 1.97343 0.00001 -0.00000 0.00006 0.00006 1.97349 A20 2.20438 0.00001 -0.00001 0.00001 0.00000 2.20438 A21 2.10534 -0.00001 0.00001 -0.00007 -0.00006 2.10528 A22 2.16274 0.00000 0.00000 -0.00001 -0.00001 2.16273 A23 2.14872 -0.00001 0.00000 -0.00005 -0.00004 2.14867 A24 1.97170 0.00001 -0.00000 0.00005 0.00005 1.97175 D1 3.12863 -0.00001 -0.00003 0.00003 -0.00000 3.12863 D2 -0.00313 -0.00000 0.00012 0.00006 0.00018 -0.00295 D3 -0.00480 0.00000 -0.00005 0.00006 0.00001 -0.00479 D4 -3.13656 0.00000 0.00010 0.00009 0.00019 -3.13637 D5 1.90307 -0.00000 -0.00224 0.00001 -0.00223 1.90084 D6 -2.39208 -0.00001 -0.00226 -0.00007 -0.00232 -2.39441 D7 -0.25652 -0.00001 -0.00227 0.00003 -0.00223 -0.25875 D8 -1.22932 0.00000 -0.00210 0.00004 -0.00206 -1.23138 D9 0.75871 -0.00001 -0.00211 -0.00004 -0.00215 0.75655 D10 2.89427 -0.00000 -0.00212 0.00006 -0.00207 2.89221 D11 -2.68712 -0.00000 0.00105 0.00002 0.00107 -2.68605 D12 -0.69157 -0.00001 0.00102 -0.00004 0.00098 -0.69059 D13 1.45989 -0.00001 0.00101 -0.00005 0.00096 1.46084 D14 1.44461 -0.00000 0.00106 0.00003 0.00110 1.44570 D15 -2.84303 -0.00001 0.00104 -0.00004 0.00100 -2.84203 D16 -0.69157 -0.00001 0.00102 -0.00004 0.00098 -0.69059 D17 -0.55094 0.00000 0.00109 0.00010 0.00119 -0.54975 D18 1.44461 -0.00000 0.00106 0.00003 0.00110 1.44570 D19 -2.68712 -0.00000 0.00105 0.00002 0.00107 -2.68604 D20 2.89441 -0.00000 -0.00214 0.00005 -0.00209 2.89232 D21 -0.25637 -0.00001 -0.00228 0.00002 -0.00226 -0.25863 D22 0.75884 -0.00001 -0.00213 -0.00005 -0.00217 0.75666 D23 -2.39194 -0.00001 -0.00227 -0.00008 -0.00235 -2.39429 D24 -1.22919 0.00000 -0.00211 0.00003 -0.00208 -1.23127 D25 1.90321 -0.00000 -0.00226 0.00001 -0.00225 1.90096 D26 -0.00314 -0.00000 0.00012 0.00006 0.00018 -0.00296 D27 -3.13657 0.00000 0.00011 0.00009 0.00019 -3.13637 D28 3.12863 -0.00001 -0.00003 0.00003 -0.00000 3.12863 D29 -0.00480 0.00000 -0.00005 0.00006 0.00001 -0.00479 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004885 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-3.371617D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 0.4 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 -1.622947 -1.032721 0.492701 2 1 0 -0.776517 -1.285575 1.115679 3 1 0 -2.443267 -1.727131 0.594302 4 6 0 -1.656419 0.017679 -0.324184 5 1 0 -2.538226 0.216480 -0.940542 6 6 0 -0.559234 1.021732 -0.525964 7 1 0 -0.117824 0.865409 -1.535374 8 1 0 -1.011431 2.036574 -0.558150 9 6 0 0.558944 1.021709 0.526333 10 1 0 1.010824 2.036681 0.558899 11 1 0 0.117580 0.864870 1.535683 12 6 0 1.656448 0.018080 0.324182 13 1 0 2.538145 0.216868 0.940702 14 6 0 1.623364 -1.031956 -0.493188 15 1 0 0.777062 -1.284785 -1.116349 16 1 0 2.443906 -1.726066 -0.595041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080963 0.000000 3 H 1.079561 1.801350 0.000000 4 C 1.331076 2.132113 2.122995 0.000000 5 H 2.110078 3.096423 2.478384 1.094077 0.000000 6 C 2.527833 2.840047 3.515795 1.500883 2.176400 7 H 3.159333 3.476880 4.082214 2.133753 2.575516 8 H 3.301335 3.727406 4.188528 2.132296 2.406256 9 C 2.997076 2.730265 4.071119 2.576682 3.520310 10 H 4.045042 3.813394 5.108647 3.459825 4.261128 11 H 2.778147 2.366479 3.763323 2.706273 3.688551 12 C 3.447755 2.871463 4.463898 3.375717 4.385679 13 H 4.367707 3.643478 5.358507 4.385656 5.413744 14 C 3.392715 2.900380 4.266544 3.447792 4.367786 15 H 2.900452 2.719478 3.673216 2.871544 3.643603 16 H 4.266521 3.673107 5.029811 4.463930 5.358591 6 7 8 9 10 6 C 0.000000 7 H 1.112740 0.000000 8 H 1.111495 1.767803 0.000000 9 C 1.535464 2.175564 2.161511 0.000000 10 H 2.161511 2.651736 2.310262 1.111496 0.000000 11 H 2.175562 3.080067 2.651734 1.112740 1.767805 12 C 2.576686 2.706281 3.459827 1.500883 2.132292 13 H 3.520323 3.688595 4.261147 2.176398 2.406284 14 C 2.997072 2.778107 4.045026 2.527835 3.301306 15 H 2.730249 2.366376 3.813360 2.840052 3.727363 16 H 4.071120 3.763300 5.108637 3.515797 4.188504 11 12 13 14 15 11 H 0.000000 12 C 2.133753 0.000000 13 H 2.575470 1.094077 0.000000 14 C 3.159376 1.331076 2.110077 0.000000 15 H 3.476954 2.132113 3.096423 1.080963 0.000000 16 H 4.082246 2.122995 2.478383 1.079561 1.801350 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= 4.00D-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 1.610097 -1.038890 -0.534002 2 1 0 0.748156 -1.291753 -1.135332 3 1 0 2.427680 -1.733146 -0.656550 4 6 0 1.664142 0.011348 0.281990 5 1 0 2.561289 0.210166 0.875793 6 6 0 0.572280 1.015183 0.511781 7 1 0 0.156674 0.858582 1.532045 8 1 0 1.024989 2.030091 0.532683 9 6 0 -0.572266 1.015195 -0.511775 10 1 0 -1.024986 2.030100 -0.532642 11 1 0 -0.156656 0.858633 -1.532043 12 6 0 -1.664124 0.011347 -0.282023 13 1 0 -2.561227 0.210119 -0.875908 14 6 0 -1.610126 -1.038850 0.534025 15 1 0 -0.748229 -1.291670 1.135436 16 1 0 -2.427708 -1.733114 0.656541 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3038907 2.6557518 2.1515588 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= 106.219829014 ECS= 2.821441586 EG= 0.287380830 EHC= 0.000477824 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.329129254 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 141.3280727912 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:40 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_gauche1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000090 -0.000000 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:40 2020, MaxMem= 8126464000 cpu: 2.0 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= 0.334254812258052E-01 DIIS: error= 1.55D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.334254812258052E-01 IErMin= 1 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-07 BMatP= 8.30D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=6.14D-05 MaxDP=5.90D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.334214949670013E-01 Delta-E= -0.000003986259 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.334214949670013E-01 IErMin= 2 ErrMin= 7.90D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 8.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.914D+00 0.191D+01 Coeff: -0.914D+00 0.191D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.29D-05 MaxDP=6.02D-04 DE=-3.99D-06 OVMax= 5.47D-04 Cycle 3 Pass 1 IDiag 3: E= 0.334199619020978E-01 Delta-E= -0.000001533065 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.334199619020978E-01 IErMin= 3 ErrMin= 8.42D-06 ErrMax= 8.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-09 BMatP= 2.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.504D+00-0.113D+01 0.163D+01 Coeff: 0.504D+00-0.113D+01 0.163D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=8.41D-05 DE=-1.53D-06 OVMax= 1.36D-04 Cycle 4 Pass 1 IDiag 3: E= 0.334199216281377E-01 Delta-E= -0.000000040274 Rises=F Damp=F DIIS: error= 1.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.334199216281377E-01 IErMin= 4 ErrMin= 1.41D-06 ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 5.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D+00 0.481D+00-0.762D+00 0.149D+01 Coeff: -0.212D+00 0.481D+00-0.762D+00 0.149D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=7.32D-06 DE=-4.03D-08 OVMax= 2.29D-05 Cycle 5 Pass 1 IDiag 3: E= 0.334199204162360E-01 Delta-E= -0.000000001212 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.334199204162360E-01 IErMin= 5 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D+00-0.232D+00 0.376D+00-0.961D+00 0.172D+01 Coeff: 0.102D+00-0.232D+00 0.376D+00-0.961D+00 0.172D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.23D-07 MaxDP=3.40D-06 DE=-1.21D-09 OVMax= 8.31D-06 Cycle 6 Pass 1 IDiag 3: E= 0.334199202913794E-01 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 9.10D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.334199202913794E-01 IErMin= 6 ErrMin= 9.10D-08 ErrMax= 9.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-01 0.974D-01-0.158D+00 0.415D+00-0.840D+00 0.153D+01 Coeff: -0.430D-01 0.974D-01-0.158D+00 0.415D+00-0.840D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.65D-08 MaxDP=6.12D-07 DE=-1.25D-10 OVMax= 9.68D-07 Cycle 7 Pass 1 IDiag 3: E= 0.334199202880257E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.73D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.334199202880257E-01 IErMin= 7 ErrMin= 1.73D-08 ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 4.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01-0.364D-01 0.588D-01-0.155D+00 0.318D+00-0.680D+00 Coeff-Com: 0.148D+01 Coeff: 0.160D-01-0.364D-01 0.588D-01-0.155D+00 0.318D+00-0.680D+00 Coeff: 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=9.32D-08 DE=-3.35D-12 OVMax= 1.31D-07 Cycle 8 Pass 1 IDiag 3: E= 0.334199202878835E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.87D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.334199202878835E-01 IErMin= 8 ErrMin= 2.87D-09 ErrMax= 2.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-16 BMatP= 1.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-02 0.147D-01-0.237D-01 0.625D-01-0.129D+00 0.278D+00 Coeff-Com: -0.694D+00 0.150D+01 Coeff: -0.647D-02 0.147D-01-0.237D-01 0.625D-01-0.129D+00 0.278D+00 Coeff: -0.694D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.19D-09 MaxDP=2.20D-08 DE=-1.42D-13 OVMax= 2.52D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.334199202879E-01 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 1.0007 KE=-5.055467583957D+01 PE=-2.111350192929D+02 EE= 1.203950422615D+02 Leave Link 502 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.78869961D-06 3.09570045D-01-3.82047711D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007491 -0.000004044 0.000006459 2 1 -0.000004065 0.000002598 -0.000001661 3 1 -0.000003391 -0.000000424 -0.000001934 4 6 0.000008874 0.000009920 -0.000004400 5 1 -0.000002167 -0.000000764 0.000001447 6 6 0.000000248 -0.000006451 0.000012524 7 1 -0.000000029 0.000002035 -0.000003048 8 1 0.000001499 -0.000002866 -0.000002872 9 6 -0.000000246 -0.000006426 -0.000012556 10 1 -0.000001522 -0.000002866 0.000002924 11 1 0.000000020 0.000002015 0.000003030 12 6 -0.000008765 0.000009936 0.000004466 13 1 0.000002149 -0.000000742 -0.000001532 14 6 -0.000007549 -0.000004113 -0.000006428 15 1 0.000004066 0.000002610 0.000001648 16 1 0.000003386 -0.000000418 0.000001932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012556 RMS 0.000004961 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 0.000010626 RMS 0.000002839 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 = .28391D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -3.49D-08 DEPred=-3.37D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.23D-03 DXMaxT set to 8.14D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00570 0.00773 0.01709 0.01910 Eigenvalues --- 0.03171 0.03202 0.03202 0.03482 0.03628 Eigenvalues --- 0.03966 0.04970 0.05257 0.09061 0.09927 Eigenvalues --- 0.10708 0.13214 0.13723 0.15753 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.21862 0.21962 Eigenvalues --- 0.22000 0.25094 0.28985 0.29936 0.30874 Eigenvalues --- 0.35084 0.35128 0.35218 0.35756 0.36303 Eigenvalues --- 0.36341 0.36784 0.36985 0.36991 0.39731 Eigenvalues --- 0.62983 0.81375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.94789002D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.49D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3754698241D-04 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.18D-10 Info= 0 Equed=N FErr= 6.15D-10 BErr= 8.46D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.14D-09 Info= 0 Equed=N FErr= 8.14D-11 BErr= 1.18D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.60D-09 Info= 0 Equed=N FErr= 7.16D-11 BErr= 3.69D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.52D-09 Info= 0 Equed=N FErr= 2.98D-11 BErr= 3.70D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 7.85D-09 Info= 0 Equed=N FErr= 8.22D-12 BErr= 8.67D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.04D-08 Info= 0 Equed=N FErr= 2.04D-13 BErr= 6.61D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.62D-08 Info= 0 Equed=N FErr= 1.82D-13 BErr= 5.52D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 5.42D-07 Info= 0 Equed=N FErr= 1.05D-14 BErr= 8.32D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90899 0.07982 0.01119 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.15D-04 DCOld= 1.00D+10 DXMaxT= 8.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04272 -0.00000 0.00000 -0.00002 -0.00002 2.04271 R2 2.04007 0.00000 -0.00000 0.00001 0.00001 2.04008 R3 2.51537 0.00000 -0.00000 0.00001 0.00001 2.51537 R4 2.06751 0.00000 -0.00000 0.00001 0.00000 2.06751 R5 2.83626 -0.00001 -0.00000 -0.00002 -0.00003 2.83623 R6 2.10277 0.00000 -0.00000 0.00001 0.00001 2.10278 R7 2.10042 -0.00000 -0.00000 -0.00000 -0.00001 2.10042 R8 2.90161 -0.00001 -0.00000 -0.00003 -0.00003 2.90157 R9 2.10042 -0.00000 -0.00000 -0.00000 -0.00001 2.10042 R10 2.10277 0.00000 -0.00000 0.00001 0.00001 2.10278 R11 2.83626 -0.00001 -0.00000 -0.00002 -0.00003 2.83623 R12 2.06751 0.00000 -0.00000 0.00001 0.00000 2.06751 R13 2.51537 0.00000 -0.00000 0.00001 0.00001 2.51537 R14 2.04272 -0.00000 0.00000 -0.00002 -0.00002 2.04271 R15 2.04007 0.00000 -0.00000 0.00001 0.00001 2.04008 A1 1.97175 0.00000 -0.00001 0.00003 0.00002 1.97177 A2 2.16273 0.00000 0.00000 0.00000 0.00001 2.16274 A3 2.14867 -0.00000 0.00001 -0.00003 -0.00002 2.14865 A4 2.10528 -0.00000 0.00001 -0.00002 -0.00002 2.10526 A5 2.20438 0.00000 -0.00000 0.00001 0.00000 2.20438 A6 1.97349 0.00000 -0.00001 0.00002 0.00001 1.97350 A7 1.89438 0.00000 0.00000 0.00001 0.00001 1.89439 A8 1.89366 -0.00000 -0.00000 0.00001 0.00000 1.89366 A9 2.02663 -0.00000 -0.00000 -0.00000 -0.00000 2.02663 A10 1.83733 -0.00000 0.00001 -0.00004 -0.00003 1.83730 A11 1.91007 0.00000 0.00000 0.00001 0.00001 1.91008 A12 1.89244 0.00000 -0.00000 0.00002 0.00001 1.89246 A13 1.89245 0.00000 -0.00000 0.00002 0.00001 1.89246 A14 1.91007 0.00000 0.00000 0.00001 0.00001 1.91008 A15 2.02664 -0.00000 -0.00000 -0.00000 -0.00000 2.02663 A16 1.83733 -0.00000 0.00001 -0.00004 -0.00003 1.83730 A17 1.89366 -0.00000 -0.00000 0.00001 0.00000 1.89366 A18 1.89438 0.00000 0.00000 0.00001 0.00001 1.89439 A19 1.97349 0.00000 -0.00001 0.00002 0.00001 1.97350 A20 2.20438 0.00000 -0.00000 0.00000 0.00000 2.20439 A21 2.10528 -0.00000 0.00001 -0.00002 -0.00002 2.10526 A22 2.16273 0.00000 0.00000 0.00000 0.00001 2.16274 A23 2.14867 -0.00000 0.00001 -0.00003 -0.00002 2.14865 A24 1.97175 0.00000 -0.00001 0.00003 0.00002 1.97177 D1 3.12863 0.00000 -0.00000 0.00005 0.00005 3.12867 D2 -0.00295 0.00000 -0.00001 0.00002 0.00001 -0.00294 D3 -0.00479 0.00000 -0.00000 0.00003 0.00003 -0.00476 D4 -3.13637 -0.00000 -0.00001 0.00001 -0.00000 -3.13637 D5 1.90084 0.00000 0.00008 0.00004 0.00012 1.90096 D6 -2.39441 -0.00000 0.00009 -0.00000 0.00009 -2.39432 D7 -0.25875 0.00000 0.00008 0.00002 0.00010 -0.25865 D8 -1.23138 0.00000 0.00007 0.00001 0.00009 -1.23130 D9 0.75655 -0.00000 0.00008 -0.00002 0.00006 0.75661 D10 2.89221 0.00000 0.00007 0.00000 0.00007 2.89228 D11 -2.68605 0.00000 -0.00002 0.00003 0.00001 -2.68604 D12 -0.69059 0.00000 -0.00001 -0.00001 -0.00002 -0.69061 D13 1.46084 0.00000 -0.00001 0.00001 -0.00000 1.46084 D14 1.44570 0.00000 -0.00002 0.00001 -0.00001 1.44570 D15 -2.84203 -0.00000 -0.00001 -0.00002 -0.00003 -2.84206 D16 -0.69059 0.00000 -0.00001 -0.00001 -0.00002 -0.69061 D17 -0.54975 0.00000 -0.00003 0.00005 0.00002 -0.54973 D18 1.44570 0.00000 -0.00002 0.00001 -0.00001 1.44570 D19 -2.68604 0.00000 -0.00002 0.00003 0.00001 -2.68604 D20 2.89232 0.00000 0.00007 -0.00001 0.00007 2.89239 D21 -0.25863 0.00000 0.00008 0.00002 0.00010 -0.25854 D22 0.75666 -0.00000 0.00008 -0.00003 0.00005 0.75671 D23 -2.39429 -0.00000 0.00009 -0.00001 0.00008 -2.39421 D24 -1.23127 0.00000 0.00007 0.00001 0.00008 -1.23119 D25 1.90096 0.00000 0.00008 0.00003 0.00011 1.90107 D26 -0.00296 0.00000 -0.00001 0.00002 0.00001 -0.00295 D27 -3.13637 -0.00000 -0.00001 0.00001 -0.00000 -3.13638 D28 3.12863 0.00000 -0.00000 0.00005 0.00005 3.12867 D29 -0.00479 0.00000 -0.00000 0.00003 0.00003 -0.00476 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.455961D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.081 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0796 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3311 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5009 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1127 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1115 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5355 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1115 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1127 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5009 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3311 -DE/DX = 0.0 ! ! R14 R(14,15) 1.081 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.9731 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9155 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.11 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.6235 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.3016 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0727 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.5399 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.4989 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.1175 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.2711 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.439 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4291 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4291 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4389 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.1178 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.2712 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4987 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5399 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.0726 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.3018 -DE/DX = 0.0 ! ! A21 A(13,12,14) 120.6234 -DE/DX = 0.0 ! ! A22 A(12,14,15) 123.9155 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.11 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.973 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.2572 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.1692 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2743 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7007 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 108.9103 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -137.1893 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -14.8253 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -70.5531 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 43.3472 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 165.7113 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -153.8991 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -39.5681 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 83.7002 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 82.8328 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -162.8362 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -39.5679 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -31.4982 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 82.8328 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -153.899 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 165.7178 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -14.8185 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 43.3537 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -137.1826 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -70.5466 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 108.9171 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.1696 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.7009 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.2571 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 13 0.068 Angstoms. 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 -1.622947 -1.032721 0.492701 2 1 0 -0.776517 -1.285575 1.115679 3 1 0 -2.443267 -1.727131 0.594302 4 6 0 -1.656419 0.017679 -0.324184 5 1 0 -2.538226 0.216480 -0.940542 6 6 0 -0.559234 1.021732 -0.525964 7 1 0 -0.117824 0.865409 -1.535374 8 1 0 -1.011431 2.036574 -0.558150 9 6 0 0.558944 1.021709 0.526333 10 1 0 1.010824 2.036681 0.558899 11 1 0 0.117580 0.864870 1.535683 12 6 0 1.656448 0.018080 0.324182 13 1 0 2.538145 0.216868 0.940702 14 6 0 1.623364 -1.031956 -0.493188 15 1 0 0.777062 -1.284785 -1.116349 16 1 0 2.443906 -1.726066 -0.595041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080963 0.000000 3 H 1.079561 1.801350 0.000000 4 C 1.331076 2.132113 2.122995 0.000000 5 H 2.110078 3.096423 2.478384 1.094077 0.000000 6 C 2.527833 2.840047 3.515795 1.500883 2.176400 7 H 3.159333 3.476880 4.082214 2.133753 2.575516 8 H 3.301335 3.727406 4.188528 2.132296 2.406256 9 C 2.997076 2.730265 4.071119 2.576682 3.520310 10 H 4.045042 3.813394 5.108647 3.459825 4.261128 11 H 2.778147 2.366479 3.763323 2.706273 3.688551 12 C 3.447755 2.871463 4.463898 3.375717 4.385679 13 H 4.367707 3.643478 5.358507 4.385656 5.413744 14 C 3.392715 2.900380 4.266544 3.447792 4.367786 15 H 2.900452 2.719478 3.673216 2.871544 3.643603 16 H 4.266521 3.673107 5.029811 4.463930 5.358591 6 7 8 9 10 6 C 0.000000 7 H 1.112740 0.000000 8 H 1.111495 1.767803 0.000000 9 C 1.535464 2.175564 2.161511 0.000000 10 H 2.161511 2.651736 2.310262 1.111496 0.000000 11 H 2.175562 3.080067 2.651734 1.112740 1.767805 12 C 2.576686 2.706281 3.459827 1.500883 2.132292 13 H 3.520323 3.688595 4.261147 2.176398 2.406284 14 C 2.997072 2.778107 4.045026 2.527835 3.301306 15 H 2.730249 2.366376 3.813360 2.840052 3.727363 16 H 4.071120 3.763300 5.108637 3.515797 4.188504 11 12 13 14 15 11 H 0.000000 12 C 2.133753 0.000000 13 H 2.575470 1.094077 0.000000 14 C 3.159376 1.331076 2.110077 0.000000 15 H 3.476954 2.132113 3.096423 1.080963 0.000000 16 H 4.082246 2.122995 2.478383 1.079561 1.801350 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= 4.01D-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 1.610097 -1.038890 -0.534002 2 1 0 0.748156 -1.291753 -1.135332 3 1 0 2.427680 -1.733146 -0.656550 4 6 0 1.664142 0.011348 0.281990 5 1 0 2.561289 0.210166 0.875793 6 6 0 0.572280 1.015183 0.511781 7 1 0 0.156674 0.858582 1.532045 8 1 0 1.024989 2.030091 0.532683 9 6 0 -0.572266 1.015195 -0.511775 10 1 0 -1.024986 2.030100 -0.532642 11 1 0 -0.156656 0.858633 -1.532043 12 6 0 -1.664124 0.011347 -0.282023 13 1 0 -2.561227 0.210119 -0.875908 14 6 0 -1.610126 -1.038850 0.534025 15 1 0 -0.748229 -1.291670 1.135436 16 1 0 -2.427708 -1.733114 0.656541 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3038907 2.6557518 2.1515588 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/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 -- -1.05664 -0.97805 -0.91761 -0.84024 -0.72388 Alpha occ. eigenvalues -- -0.66384 -0.60847 -0.58620 -0.53694 -0.53451 Alpha occ. eigenvalues -- -0.48932 -0.47074 -0.45591 -0.43407 -0.42060 Alpha occ. eigenvalues -- -0.36966 -0.36310 Alpha virt. eigenvalues -- 0.05020 0.05035 0.14866 0.16087 0.16336 Alpha virt. eigenvalues -- 0.20222 0.20868 0.21212 0.21473 0.22402 Alpha virt. eigenvalues -- 0.22435 0.23164 0.23285 0.24183 0.24258 Alpha virt. eigenvalues -- 0.25090 0.25140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.370592 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.840239 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080726 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874122 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271094 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 0.847561 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862848 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862847 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847562 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080725 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 0.874122 0.000000 0.000000 0.000000 14 C 0.000000 4.370593 0.000000 0.000000 15 H 0.000000 0.000000 0.840240 0.000000 16 H 0.000000 0.000000 0.000000 0.852817 Mulliken charges: 1 1 C -0.370592 2 H 0.159761 3 H 0.147182 4 C -0.080726 5 H 0.125878 6 C -0.271094 7 H 0.152439 8 H 0.137152 9 C -0.271093 10 H 0.137153 11 H 0.152438 12 C -0.080725 13 H 0.125878 14 C -0.370593 15 H 0.159760 16 H 0.147183 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063649 4 C 0.045152 6 C 0.018497 9 C 0.018498 12 C 0.045153 14 C -0.063651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.7868 Z= -0.0000 Tot= 0.7868 N-N= 1.413280727912D+02 E-N=-2.111350192883D+02 KE=-5.055467583957D+01 Leave Link 601 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-135-12-1\FOpt\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P opt freq pm6\\hexadiene gauche1 pm6\\0,1\C,-1.6229471916,-1.0327214389,0. 4927013197\H,-0.7765167481,-1.2855747453,1.115679373\H,-2.4432669114,- 1.7271308462,0.5943019253\C,-1.6564187926,0.0176789074,-0.324184466\H, -2.5382262519,0.216479941,-0.9405424946\C,-0.5592342988,1.021731509,-0 .5259635365\H,-0.1178235914,0.8654087038,-1.5353742935\H,-1.0114307732 ,2.0365735274,-0.5581497569\C,0.5589442473,1.0217091551,0.5263326232\H ,1.0108238513,2.0366806818,0.5588992728\H,0.1175795943,0.8648699346,1. 5356833891\C,1.6564475043,0.0180800655,0.324182219\H,2.538145119,0.216 8683671,0.9407023185\C,1.6233644549,-1.031955627,-0.493187983\H,0.7770 619293,-1.284784916,-1.1163492317\H,2.4439058586,-1.7260662192,-0.5950 406784\\Version=ES64L-G16RevC.01\State=1-A\HF=0.0334199\RMSD=3.191e-09 \RMSF=4.961e-06\Dipole=-0.0000483,0.30957,0.0000672\PG=C01 [X(C6H10)]\ \@ The archive entry for this job was punched. EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Leave Link 9999 at Thu Oct 1 10:36:41 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 Job cpu time: 0 days 0 hours 2 minutes 36.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:41 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 10:36:41 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_gauche1.chk" --------------------- hexadiene gauche1 pm6 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.6229471916,-1.0327214389,0.4927013197 H,0,-0.7765167481,-1.2855747453,1.115679373 H,0,-2.4432669114,-1.7271308462,0.5943019253 C,0,-1.6564187926,0.0176789074,-0.324184466 H,0,-2.5382262519,0.216479941,-0.9405424946 C,0,-0.5592342988,1.021731509,-0.5259635365 H,0,-0.1178235914,0.8654087038,-1.5353742935 H,0,-1.0114307732,2.0365735274,-0.5581497569 C,0,0.5589442473,1.0217091551,0.5263326232 H,0,1.0108238513,2.0366806818,0.5588992728 H,0,0.1175795943,0.8648699346,1.5356833891 C,0,1.6564475043,0.0180800655,0.324182219 H,0,2.538145119,0.2168683671,0.9407023185 C,0,1.6233644549,-1.031955627,-0.493187983 H,0,0.7770619293,-1.284784916,-1.1163492317 H,0,2.4439058586,-1.7260662192,-0.5950406784 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 10:36:42 2020, MaxMem= 8126464000 cpu: 8.4 elap: 0.4 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.081 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0796 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3311 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0941 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1127 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1115 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5355 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1115 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1127 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5009 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3311 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.081 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.9731 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.9155 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.11 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.6235 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 126.3016 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0727 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 108.5399 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 108.4989 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 116.1175 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.2711 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.439 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.4291 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 108.4291 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.4389 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 116.1178 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.2712 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 108.4987 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.5399 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 113.0726 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 126.3018 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 120.6234 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 123.9155 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 123.11 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.973 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.2572 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.1692 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.2743 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.7007 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 108.9103 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -137.1893 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -14.8253 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -70.5531 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 43.3472 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 165.7113 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -153.8991 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -39.5681 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 83.7002 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 82.8328 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) -162.8362 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -39.5679 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -31.4982 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 82.8328 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -153.899 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 165.7178 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -14.8185 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 43.3537 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -137.1826 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -70.5466 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 108.9171 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -0.1696 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.7009 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.2571 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.2743 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 10:36:42 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 -1.622947 -1.032721 0.492701 2 1 0 -0.776517 -1.285575 1.115679 3 1 0 -2.443267 -1.727131 0.594302 4 6 0 -1.656419 0.017679 -0.324184 5 1 0 -2.538226 0.216480 -0.940542 6 6 0 -0.559234 1.021732 -0.525964 7 1 0 -0.117824 0.865409 -1.535374 8 1 0 -1.011431 2.036574 -0.558150 9 6 0 0.558944 1.021709 0.526333 10 1 0 1.010824 2.036681 0.558899 11 1 0 0.117580 0.864870 1.535683 12 6 0 1.656448 0.018080 0.324182 13 1 0 2.538145 0.216868 0.940702 14 6 0 1.623364 -1.031956 -0.493188 15 1 0 0.777062 -1.284785 -1.116349 16 1 0 2.443906 -1.726066 -0.595041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080963 0.000000 3 H 1.079561 1.801350 0.000000 4 C 1.331076 2.132113 2.122995 0.000000 5 H 2.110078 3.096423 2.478384 1.094077 0.000000 6 C 2.527833 2.840047 3.515795 1.500883 2.176400 7 H 3.159333 3.476880 4.082214 2.133753 2.575516 8 H 3.301335 3.727406 4.188528 2.132296 2.406256 9 C 2.997076 2.730265 4.071119 2.576682 3.520310 10 H 4.045042 3.813394 5.108647 3.459825 4.261128 11 H 2.778147 2.366479 3.763323 2.706273 3.688551 12 C 3.447755 2.871463 4.463898 3.375717 4.385679 13 H 4.367707 3.643478 5.358507 4.385656 5.413744 14 C 3.392715 2.900380 4.266544 3.447792 4.367786 15 H 2.900452 2.719478 3.673216 2.871544 3.643603 16 H 4.266521 3.673107 5.029811 4.463930 5.358591 6 7 8 9 10 6 C 0.000000 7 H 1.112740 0.000000 8 H 1.111495 1.767803 0.000000 9 C 1.535464 2.175564 2.161511 0.000000 10 H 2.161511 2.651736 2.310262 1.111496 0.000000 11 H 2.175562 3.080067 2.651734 1.112740 1.767805 12 C 2.576686 2.706281 3.459827 1.500883 2.132292 13 H 3.520323 3.688595 4.261147 2.176398 2.406284 14 C 2.997072 2.778107 4.045026 2.527835 3.301306 15 H 2.730249 2.366376 3.813360 2.840052 3.727363 16 H 4.071120 3.763300 5.108637 3.515797 4.188504 11 12 13 14 15 11 H 0.000000 12 C 2.133753 0.000000 13 H 2.575470 1.094077 0.000000 14 C 3.159376 1.331076 2.110077 0.000000 15 H 3.476954 2.132113 3.096423 1.080963 0.000000 16 H 4.082246 2.122995 2.478383 1.079561 1.801350 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= 2.93D-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 1.610097 -1.038890 -0.534002 2 1 0 0.748156 -1.291753 -1.135332 3 1 0 2.427680 -1.733146 -0.656550 4 6 0 1.664142 0.011348 0.281990 5 1 0 2.561289 0.210166 0.875793 6 6 0 0.572280 1.015183 0.511781 7 1 0 0.156674 0.858582 1.532045 8 1 0 1.024989 2.030091 0.532683 9 6 0 -0.572266 1.015195 -0.511775 10 1 0 -1.024986 2.030100 -0.532642 11 1 0 -0.156656 0.858633 -1.532043 12 6 0 -1.664124 0.011347 -0.282023 13 1 0 -2.561227 0.210119 -0.875908 14 6 0 -1.610126 -1.038850 0.534025 15 1 0 -0.748229 -1.291670 1.135436 16 1 0 -2.427708 -1.733114 0.656541 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3038907 2.6557518 2.1515588 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= 106.219829014 ECS= 2.821441586 EG= 0.287380830 EHC= 0.000477824 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 109.329129254 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 141.3280727912 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: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche1.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 10:36:42 2020, MaxMem= 8126464000 cpu: 2.7 elap: 0.2 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.334199202881109E-01 DIIS: error= 1.28D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.334199202881109E-01 IErMin= 1 ErrMin= 1.28D-09 ErrMax= 1.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-17 BMatP= 6.71D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.92D-10 MaxDP=5.39D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.334199202881E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0007 KE=-5.055467585288D+01 PE=-2.111350192750D+02 EE= 1.203950422570D+02 Leave Link 502 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 1.2 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 10:36:42 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 10:36:42 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 10:36:43 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 8126403340. G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth=40 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 1.1 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=2.62D-01 Max=2.57D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=2.99D-02 Max=1.59D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.42D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=6.88D-04 Max=6.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=7.06D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=8.30D-06 Max=3.39D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=9.19D-07 Max=4.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 3 RMS=1.18D-07 Max=5.50D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.43D-08 Max=6.59D-08 NDo= 3 LinEq1: Iter= 9 NonCon= 0 RMS=1.64D-09 Max=9.90D-09 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 44.55 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 10:36:43 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 -- -1.05664 -0.97805 -0.91761 -0.84024 -0.72388 Alpha occ. eigenvalues -- -0.66384 -0.60847 -0.58620 -0.53694 -0.53451 Alpha occ. eigenvalues -- -0.48932 -0.47074 -0.45591 -0.43407 -0.42060 Alpha occ. eigenvalues -- -0.36966 -0.36310 Alpha virt. eigenvalues -- 0.05020 0.05035 0.14866 0.16087 0.16336 Alpha virt. eigenvalues -- 0.20222 0.20868 0.21212 0.21473 0.22402 Alpha virt. eigenvalues -- 0.22435 0.23164 0.23285 0.24183 0.24258 Alpha virt. eigenvalues -- 0.25090 0.25140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.370592 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.840239 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080726 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874122 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271094 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 0.847561 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862848 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862847 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847562 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080725 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 0.874122 0.000000 0.000000 0.000000 14 C 0.000000 4.370593 0.000000 0.000000 15 H 0.000000 0.000000 0.840240 0.000000 16 H 0.000000 0.000000 0.000000 0.852817 Mulliken charges: 1 1 C -0.370592 2 H 0.159761 3 H 0.147182 4 C -0.080726 5 H 0.125878 6 C -0.271094 7 H 0.152439 8 H 0.137152 9 C -0.271093 10 H 0.137153 11 H 0.152438 12 C -0.080725 13 H 0.125878 14 C -0.370593 15 H 0.159760 16 H 0.147183 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063649 4 C 0.045152 6 C 0.018497 9 C 0.018498 12 C 0.045153 14 C -0.063651 APT charges: 1 1 C -0.478204 2 H 0.181383 3 H 0.180030 4 C 0.030837 5 H 0.119726 6 C -0.322725 7 H 0.147699 8 H 0.141251 9 C -0.322728 10 H 0.141252 11 H 0.147700 12 C 0.030841 13 H 0.119726 14 C -0.478208 15 H 0.181383 16 H 0.180031 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.116791 4 C 0.150564 6 C -0.033775 9 C -0.033776 12 C 0.150567 14 C -0.116794 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.7868 Z= -0.0000 Tot= 0.7868 N-N= 1.413280727912D+02 E-N=-2.111350192755D+02 KE=-5.055467585288D+01 Exact polarizability: 37.560 0.001 56.037 2.234 -0.000 40.039 Approx polarizability: 23.781 0.001 40.000 2.880 -0.000 29.169 Leave Link 601 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Thu Oct 1 10:36:43 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 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 10:36:43 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.78975941D-06 3.09570063D-01-3.81868508D-06 Polarizability= 3.75602704D+01 7.69102621D-04 5.60365249D+01 2.23383945D+00-1.52860005D-04 4.00390975D+01 HyperPolar = 1.11938825D-03-3.10477997D+01-1.67944778D-04 -1.17447255D+01-2.07291728D-04 2.33991471D+01 7.22770635D-05 1.21180325D-05 2.24204536D+00 -1.34466698D-03 Full mass-weighted force constant matrix: Low frequencies --- -0.7543 -0.3184 -0.2877 0.7735 0.8776 2.7056 Low frequencies --- 52.0538 63.1697 102.2371 Diagonal vibrational polarizability: 5.1149492 5.2827351 6.1579792 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 -- 52.0534 63.1696 102.2371 Red. masses -- 1.6342 1.8222 3.0842 Frc consts -- 0.0026 0.0043 0.0190 IR Inten -- 0.1238 0.0541 0.0249 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.04 -0.06 0.04 -0.09 0.21 0.11 -0.14 2 1 0.18 0.19 -0.29 0.04 0.24 -0.31 0.28 0.13 -0.24 3 1 0.01 -0.03 0.09 -0.12 -0.05 -0.02 0.28 0.19 -0.16 4 6 -0.06 -0.07 0.10 -0.09 -0.09 0.08 0.06 -0.00 0.02 5 1 -0.19 -0.23 0.36 -0.19 -0.30 0.30 -0.02 -0.02 0.14 6 6 0.00 0.03 -0.06 0.01 0.04 -0.01 -0.03 -0.11 0.04 7 1 -0.02 0.21 -0.04 0.01 0.20 0.01 -0.08 -0.21 0.00 8 1 0.08 0.00 -0.20 0.12 -0.00 -0.15 -0.10 -0.08 0.15 9 6 0.00 -0.03 -0.06 -0.01 0.04 0.02 0.03 -0.11 -0.04 10 1 0.08 -0.00 -0.20 -0.12 -0.00 0.15 0.10 -0.08 -0.15 11 1 -0.02 -0.21 -0.04 -0.01 0.20 -0.01 0.08 -0.21 -0.00 12 6 -0.06 0.07 0.10 0.09 -0.09 -0.08 -0.06 -0.00 -0.02 13 1 -0.19 0.23 0.36 0.19 -0.30 -0.30 0.02 -0.02 -0.14 14 6 0.05 -0.04 -0.04 0.06 0.04 0.09 -0.21 0.11 0.14 15 1 0.18 -0.19 -0.29 -0.04 0.24 0.31 -0.28 0.13 0.24 16 1 0.01 0.03 0.09 0.12 -0.05 0.02 -0.28 0.19 0.16 4 5 6 A A A Frequencies -- 259.0151 284.6079 488.4672 Red. masses -- 2.1967 2.6966 2.6833 Frc consts -- 0.0868 0.1287 0.3772 IR Inten -- 1.5178 1.2449 0.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 -0.04 0.16 -0.12 0.02 -0.06 0.08 0.04 2 1 -0.21 0.07 0.05 0.26 -0.27 -0.05 -0.22 0.38 0.13 3 1 -0.15 0.08 -0.20 0.29 0.01 0.15 -0.27 -0.13 -0.17 4 6 -0.05 0.01 0.01 -0.06 -0.07 -0.03 0.20 0.00 0.10 5 1 0.00 0.02 -0.08 -0.11 0.04 0.02 0.18 -0.03 0.10 6 6 -0.10 -0.06 0.11 -0.11 -0.12 -0.01 0.07 -0.09 -0.04 7 1 -0.24 -0.28 0.02 -0.15 -0.27 -0.05 0.13 -0.02 -0.00 8 1 -0.19 -0.04 0.38 -0.11 -0.12 0.18 -0.00 -0.05 -0.18 9 6 0.10 -0.06 -0.11 -0.11 0.12 -0.01 -0.07 -0.09 0.04 10 1 0.19 -0.03 -0.38 -0.11 0.12 0.18 0.00 -0.05 0.18 11 1 0.24 -0.28 -0.02 -0.15 0.27 -0.05 -0.13 -0.02 0.00 12 6 0.05 0.01 -0.01 -0.06 0.07 -0.03 -0.20 0.00 -0.10 13 1 -0.00 0.02 0.08 -0.11 -0.04 0.02 -0.18 -0.03 -0.10 14 6 0.14 0.06 0.04 0.16 0.12 0.02 0.06 0.08 -0.04 15 1 0.21 0.07 -0.05 0.26 0.27 -0.05 0.22 0.38 -0.13 16 1 0.15 0.08 0.20 0.29 -0.01 0.15 0.27 -0.13 0.17 7 8 9 A A A Frequencies -- 515.5535 553.0900 604.0563 Red. masses -- 1.3155 1.1576 1.8372 Frc consts -- 0.2060 0.2086 0.3950 IR Inten -- 16.3055 8.3593 3.5644 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 0.01 0.02 -0.01 0.00 -0.04 -0.01 2 1 -0.03 -0.28 0.16 -0.13 -0.19 0.27 0.22 -0.02 -0.32 3 1 0.22 0.24 -0.24 0.18 0.28 -0.37 -0.04 -0.18 0.43 4 6 -0.07 -0.04 0.00 -0.03 -0.04 0.06 -0.05 0.05 -0.11 5 1 0.02 0.05 -0.14 0.05 0.08 -0.10 -0.06 -0.07 -0.04 6 6 0.01 0.04 0.06 -0.00 -0.01 0.01 0.03 0.09 0.10 7 1 0.10 0.32 0.12 -0.01 0.23 0.03 0.18 0.08 0.15 8 1 0.13 0.01 -0.22 0.10 -0.04 -0.20 -0.02 0.10 0.02 9 6 0.01 -0.04 0.06 0.00 -0.01 -0.01 0.03 -0.09 0.10 10 1 0.13 -0.01 -0.22 -0.10 -0.04 0.20 -0.02 -0.10 0.02 11 1 0.10 -0.32 0.12 0.01 0.23 -0.03 0.18 -0.08 0.15 12 6 -0.07 0.04 0.00 0.03 -0.04 -0.06 -0.05 -0.05 -0.11 13 1 0.02 -0.05 -0.14 -0.05 0.08 0.10 -0.06 0.07 -0.04 14 6 0.03 0.02 -0.03 -0.01 0.02 0.01 0.00 0.04 -0.01 15 1 -0.03 0.28 0.16 0.13 -0.19 -0.27 0.22 0.02 -0.32 16 1 0.22 -0.24 -0.24 -0.18 0.28 0.37 -0.04 0.18 0.43 10 11 12 A A A Frequencies -- 852.3419 865.7886 932.2404 Red. masses -- 1.6248 1.4404 1.5082 Frc consts -- 0.6955 0.6361 0.7723 IR Inten -- 13.0144 20.9102 2.3333 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.00 -0.04 0.01 0.01 -0.06 0.04 0.03 2 1 -0.10 -0.05 0.16 0.04 -0.26 0.04 -0.00 -0.22 0.09 3 1 0.04 0.03 -0.30 0.20 0.27 -0.00 0.16 0.28 0.03 4 6 0.05 -0.04 0.02 -0.05 0.01 0.00 -0.02 0.06 -0.04 5 1 -0.03 -0.23 0.19 -0.09 -0.21 0.15 -0.22 -0.23 0.37 6 6 0.07 0.13 -0.01 0.09 0.07 -0.04 0.01 -0.07 -0.09 7 1 -0.04 -0.27 -0.10 -0.09 -0.25 -0.13 0.14 -0.19 -0.03 8 1 0.02 0.09 0.41 -0.05 0.10 0.35 -0.11 -0.00 -0.08 9 6 -0.07 0.13 0.01 0.09 -0.07 -0.04 -0.01 -0.07 0.09 10 1 -0.02 0.09 -0.41 -0.05 -0.10 0.35 0.11 -0.00 0.08 11 1 0.04 -0.27 0.10 -0.09 0.25 -0.13 -0.14 -0.19 0.03 12 6 -0.05 -0.04 -0.02 -0.05 -0.01 0.00 0.02 0.06 0.04 13 1 0.03 -0.23 -0.19 -0.09 0.21 0.15 0.22 -0.23 -0.37 14 6 -0.03 -0.05 0.00 -0.04 -0.01 0.01 0.06 0.04 -0.03 15 1 0.10 -0.05 -0.16 0.04 0.26 0.04 0.00 -0.22 -0.09 16 1 -0.04 0.03 0.30 0.20 -0.27 -0.00 -0.16 0.28 -0.04 13 14 15 A A A Frequencies -- 953.2389 995.9287 1002.8016 Red. masses -- 1.3004 1.4822 1.7112 Frc consts -- 0.6962 0.8662 1.0138 IR Inten -- 16.5720 2.1191 23.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.01 0.07 -0.04 0.02 -0.07 0.06 0.01 2 1 -0.15 0.03 0.21 -0.18 0.21 0.21 0.05 -0.26 0.02 3 1 -0.06 -0.08 -0.27 -0.17 -0.22 -0.29 0.14 0.22 0.28 4 6 0.04 0.03 -0.07 -0.01 0.04 -0.07 0.04 0.06 -0.04 5 1 -0.22 -0.25 0.41 -0.25 0.00 0.30 -0.08 -0.20 0.23 6 6 -0.04 0.03 0.03 -0.08 -0.01 0.01 -0.01 -0.13 -0.00 7 1 0.13 -0.01 0.08 -0.05 0.17 0.04 0.15 0.06 0.07 8 1 -0.15 0.08 -0.06 -0.03 -0.01 -0.11 0.19 -0.18 -0.24 9 6 -0.04 -0.03 0.03 0.08 -0.01 -0.01 -0.01 0.13 -0.00 10 1 -0.15 -0.08 -0.06 0.03 -0.01 0.11 0.19 0.18 -0.24 11 1 0.13 0.01 0.08 0.05 0.17 -0.04 0.15 -0.06 0.07 12 6 0.04 -0.03 -0.07 0.01 0.04 0.07 0.04 -0.06 -0.04 13 1 -0.22 0.25 0.41 0.25 0.00 -0.30 -0.08 0.20 0.23 14 6 0.04 0.05 0.01 -0.07 -0.04 -0.02 -0.07 -0.06 0.01 15 1 -0.15 -0.03 0.21 0.18 0.21 -0.21 0.05 0.26 0.02 16 1 -0.06 0.08 -0.27 0.17 -0.22 0.29 0.14 -0.22 0.28 16 17 18 A A A Frequencies -- 1036.0558 1037.2234 1048.2148 Red. masses -- 1.8623 1.3394 1.4317 Frc consts -- 1.1778 0.8490 0.9269 IR Inten -- 13.7852 117.4654 32.2330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.04 0.05 0.06 -0.09 0.05 0.07 -0.08 2 1 -0.00 -0.30 0.10 -0.19 -0.26 0.39 -0.20 -0.25 0.39 3 1 0.03 -0.02 0.22 -0.18 -0.28 0.33 -0.18 -0.27 0.32 4 6 0.09 0.02 -0.04 -0.02 -0.02 0.02 -0.03 -0.02 0.04 5 1 0.06 -0.42 0.15 -0.02 -0.01 0.02 -0.03 0.07 0.01 6 6 0.01 0.01 0.16 0.00 0.01 -0.00 0.00 -0.00 -0.05 7 1 -0.06 0.28 0.12 -0.05 -0.00 -0.02 -0.02 -0.09 -0.05 8 1 0.07 -0.01 -0.08 0.01 0.01 0.06 0.00 -0.01 0.04 9 6 -0.01 0.01 -0.16 0.00 -0.01 -0.00 -0.00 -0.00 0.05 10 1 -0.07 -0.01 0.08 0.01 -0.01 0.06 -0.00 -0.01 -0.04 11 1 0.06 0.28 -0.12 -0.05 0.00 -0.02 0.02 -0.09 0.05 12 6 -0.09 0.02 0.04 -0.02 0.02 0.02 0.03 -0.02 -0.04 13 1 -0.06 -0.42 -0.15 -0.02 0.01 0.02 0.03 0.07 -0.01 14 6 0.02 0.01 0.04 0.05 -0.06 -0.09 -0.05 0.07 0.08 15 1 0.00 -0.30 -0.10 -0.19 0.26 0.39 0.20 -0.25 -0.39 16 1 -0.03 -0.02 -0.22 -0.18 0.28 0.33 0.18 -0.27 -0.32 19 20 21 A A A Frequencies -- 1106.3146 1143.0996 1166.3547 Red. masses -- 1.4386 1.2490 1.1441 Frc consts -- 1.0374 0.9616 0.9170 IR Inten -- 9.8118 1.6691 0.7586 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.04 0.02 0.02 0.01 -0.02 0.01 0.00 2 1 -0.09 0.22 0.09 -0.06 0.11 0.06 0.02 -0.03 -0.04 3 1 -0.08 -0.07 -0.10 -0.02 0.01 -0.01 0.03 0.05 0.04 4 6 -0.08 0.05 -0.06 -0.08 -0.01 0.02 0.04 0.01 -0.02 5 1 -0.18 0.13 0.09 -0.10 0.21 -0.00 -0.02 0.04 0.05 6 6 0.05 -0.03 0.00 0.04 -0.03 -0.03 -0.02 -0.01 -0.06 7 1 -0.19 0.12 -0.06 0.53 -0.32 0.13 -0.46 0.09 -0.21 8 1 0.47 -0.20 0.17 -0.06 0.02 -0.10 0.41 -0.20 0.10 9 6 0.05 0.03 0.00 0.04 0.03 -0.03 0.02 -0.01 0.06 10 1 0.47 0.20 0.17 -0.06 -0.02 -0.10 -0.41 -0.20 -0.10 11 1 -0.19 -0.12 -0.06 0.53 0.32 0.13 0.46 0.09 0.21 12 6 -0.08 -0.05 -0.06 -0.08 0.01 0.02 -0.04 0.01 0.02 13 1 -0.18 -0.13 0.09 -0.10 -0.21 -0.00 0.02 0.04 -0.05 14 6 0.04 -0.01 0.04 0.02 -0.02 0.01 0.02 0.01 -0.00 15 1 -0.09 -0.22 0.09 -0.06 -0.11 0.06 -0.02 -0.03 0.04 16 1 -0.08 0.07 -0.10 -0.02 -0.01 -0.01 -0.03 0.05 -0.04 22 23 24 A A A Frequencies -- 1208.5444 1255.5299 1264.4499 Red. masses -- 1.3931 1.0959 1.1128 Frc consts -- 1.1988 1.0179 1.0482 IR Inten -- 0.7151 32.8810 36.2247 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 2 1 -0.07 0.17 0.09 0.03 -0.04 -0.02 0.02 -0.05 -0.03 3 1 -0.00 0.02 0.03 -0.03 -0.03 -0.04 -0.02 -0.01 -0.02 4 6 -0.07 0.02 -0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 5 1 -0.05 0.00 -0.01 -0.00 0.01 0.00 -0.06 0.12 0.06 6 6 0.07 -0.03 0.07 -0.01 0.04 0.04 0.01 -0.05 -0.04 7 1 0.28 -0.19 0.12 -0.17 -0.45 -0.12 0.20 0.45 0.12 8 1 0.50 -0.23 0.09 0.06 0.01 -0.49 -0.21 0.05 0.41 9 6 -0.07 -0.03 -0.07 0.01 0.04 -0.04 0.01 0.05 -0.04 10 1 -0.50 -0.23 -0.09 -0.06 0.01 0.49 -0.21 -0.05 0.41 11 1 -0.28 -0.19 -0.12 0.17 -0.45 0.12 0.20 -0.45 0.12 12 6 0.07 0.02 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 13 1 0.05 0.00 0.01 0.00 0.01 -0.00 -0.06 -0.12 0.06 14 6 -0.02 0.03 -0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.01 15 1 0.07 0.17 -0.09 -0.03 -0.04 0.02 0.02 0.05 -0.03 16 1 0.00 0.02 -0.03 0.03 -0.03 0.04 -0.02 0.01 -0.02 25 26 27 A A A Frequencies -- 1281.6731 1283.6973 1330.6038 Red. masses -- 1.3331 1.1980 1.8628 Frc consts -- 1.2903 1.1632 1.9431 IR Inten -- 2.5720 3.9301 7.9533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.04 0.02 0.03 -0.01 -0.02 -0.02 2 1 0.08 -0.19 -0.11 -0.08 0.20 0.11 -0.09 0.11 0.03 3 1 -0.00 0.00 0.01 0.02 0.02 0.02 0.08 0.07 0.09 4 6 0.08 -0.03 0.01 -0.06 0.03 -0.01 -0.02 -0.01 -0.02 5 1 -0.21 0.47 0.25 0.26 -0.52 -0.27 -0.24 0.39 0.19 6 6 -0.05 0.03 0.02 0.00 -0.03 -0.02 0.18 -0.04 0.07 7 1 0.25 -0.04 0.12 0.07 0.09 0.03 -0.30 0.11 -0.12 8 1 0.14 -0.05 0.05 -0.09 0.02 0.04 -0.22 0.11 -0.03 9 6 0.05 0.03 -0.02 0.00 0.03 -0.02 -0.18 -0.04 -0.07 10 1 -0.14 -0.05 -0.05 -0.09 -0.02 0.04 0.22 0.11 0.03 11 1 -0.25 -0.04 -0.12 0.07 -0.09 0.03 0.30 0.11 0.12 12 6 -0.08 -0.03 -0.01 -0.06 -0.03 -0.01 0.02 -0.01 0.02 13 1 0.21 0.47 -0.25 0.26 0.52 -0.27 0.24 0.39 -0.19 14 6 0.04 -0.01 0.03 0.04 -0.02 0.03 0.01 -0.02 0.02 15 1 -0.08 -0.19 0.11 -0.08 -0.20 0.11 0.09 0.11 -0.03 16 1 0.00 0.00 -0.01 0.02 -0.02 0.02 -0.08 0.07 -0.09 28 29 30 A A A Frequencies -- 1334.3295 1344.5895 1346.5850 Red. masses -- 1.2200 1.2038 1.4369 Frc consts -- 1.2797 1.2823 1.5351 IR Inten -- 15.7697 9.4769 24.8505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.01 -0.04 -0.03 0.01 0.03 0.03 2 1 0.20 -0.29 -0.12 -0.26 0.38 0.16 0.19 -0.28 -0.11 3 1 -0.20 -0.17 -0.23 0.29 0.25 0.33 -0.25 -0.21 -0.27 4 6 0.01 0.02 0.02 0.03 -0.04 -0.01 -0.05 0.04 0.00 5 1 0.10 -0.13 -0.06 0.00 -0.01 -0.01 -0.02 -0.00 0.00 6 6 -0.07 0.04 -0.03 -0.06 0.03 -0.01 0.09 -0.07 0.02 7 1 0.22 -0.08 0.07 0.03 -0.04 0.01 -0.19 0.01 -0.07 8 1 0.31 -0.13 0.17 -0.01 0.01 -0.04 -0.28 0.11 -0.22 9 6 -0.07 -0.04 -0.03 0.06 0.03 0.01 0.09 0.07 0.02 10 1 0.31 0.13 0.17 0.01 0.01 0.04 -0.28 -0.11 -0.22 11 1 0.22 0.08 0.07 -0.03 -0.04 -0.01 -0.19 -0.01 -0.07 12 6 0.01 -0.02 0.02 -0.03 -0.04 0.01 -0.05 -0.04 0.00 13 1 0.10 0.13 -0.06 -0.00 -0.01 0.01 -0.02 0.00 0.00 14 6 0.00 -0.03 0.02 0.01 -0.04 0.03 0.01 -0.03 0.03 15 1 0.20 0.29 -0.12 0.26 0.38 -0.16 0.19 0.28 -0.11 16 1 -0.20 0.17 -0.23 -0.29 0.25 -0.33 -0.25 0.21 -0.27 31 32 33 A A A Frequencies -- 1799.2148 1799.9409 2659.9539 Red. masses -- 8.6165 8.4882 1.0801 Frc consts -- 16.4342 16.2025 4.5025 IR Inten -- 10.4853 16.9005 20.0282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.30 -0.23 -0.01 -0.30 -0.23 -0.00 -0.00 -0.00 2 1 -0.19 -0.02 -0.10 -0.19 -0.01 -0.11 0.00 0.00 0.00 3 1 0.16 -0.12 -0.01 0.16 -0.12 -0.01 0.00 0.00 -0.00 4 6 -0.03 0.36 0.26 -0.03 0.36 0.25 0.00 0.00 -0.00 5 1 0.18 -0.01 0.08 0.18 -0.01 0.08 0.02 0.01 0.01 6 6 0.02 -0.05 -0.02 0.03 -0.04 -0.02 0.03 0.04 -0.03 7 1 0.06 -0.07 0.04 0.05 -0.07 0.05 -0.20 -0.05 0.51 8 1 0.13 -0.02 -0.04 0.16 -0.04 0.00 -0.17 -0.40 -0.03 9 6 0.02 0.05 -0.02 -0.03 -0.04 0.02 -0.03 0.04 0.03 10 1 0.13 0.02 -0.04 -0.16 -0.04 -0.00 0.17 -0.40 0.03 11 1 0.06 0.07 0.04 -0.05 -0.07 -0.05 0.20 -0.05 -0.51 12 6 -0.03 -0.36 0.26 0.03 0.36 -0.25 -0.00 0.00 0.00 13 1 0.18 0.01 0.08 -0.18 -0.01 -0.08 -0.02 0.01 -0.01 14 6 -0.01 0.30 -0.23 0.01 -0.30 0.23 0.00 -0.00 0.00 15 1 -0.19 0.02 -0.10 0.19 -0.01 0.11 -0.00 0.00 -0.00 16 1 0.16 0.12 -0.01 -0.16 -0.12 0.01 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 2662.4365 2720.6154 2721.5222 Red. masses -- 1.0829 1.0789 1.0785 Frc consts -- 4.5229 4.7053 4.7066 IR Inten -- 55.3854 7.7804 24.0598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 0.01 -0.01 0.04 -0.01 0.01 2 1 -0.00 -0.00 -0.00 0.33 0.12 0.25 -0.32 -0.12 -0.24 3 1 -0.00 0.00 0.00 0.27 -0.25 -0.06 -0.27 0.26 0.06 4 6 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.02 -0.01 -0.02 5 1 0.02 0.00 0.01 -0.33 -0.08 -0.22 0.34 0.08 0.23 6 6 0.03 0.04 -0.03 0.00 -0.01 -0.00 -0.00 0.00 0.01 7 1 -0.16 -0.04 0.43 -0.02 -0.01 0.06 0.03 0.01 -0.08 8 1 -0.20 -0.49 -0.03 0.03 0.06 0.00 -0.02 -0.05 0.00 9 6 0.03 -0.04 -0.03 -0.00 -0.01 0.00 -0.00 -0.00 0.01 10 1 -0.20 0.49 -0.03 -0.03 0.06 -0.00 -0.02 0.05 0.00 11 1 -0.16 0.04 0.43 0.02 -0.01 -0.06 0.03 -0.01 -0.08 12 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.02 13 1 0.02 -0.00 0.01 0.33 -0.08 0.22 0.34 -0.08 0.23 14 6 0.00 0.00 -0.00 0.05 0.01 0.01 0.04 0.01 0.01 15 1 -0.00 0.00 -0.00 -0.33 0.12 -0.25 -0.32 0.12 -0.24 16 1 -0.00 -0.00 0.00 -0.27 -0.25 0.06 -0.27 -0.26 0.06 37 38 39 A A A Frequencies -- 2731.9823 2735.6616 2746.9681 Red. masses -- 1.0466 1.0561 1.0845 Frc consts -- 4.6024 4.6569 4.8214 IR Inten -- 51.7849 40.3842 170.2367 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.03 0.01 -0.01 2 1 -0.05 -0.02 -0.04 -0.08 -0.03 -0.06 0.20 0.08 0.16 3 1 -0.08 0.08 0.02 -0.09 0.09 0.02 0.20 -0.19 -0.04 4 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.04 -0.01 -0.03 5 1 -0.03 -0.01 -0.02 -0.05 -0.01 -0.03 0.46 0.11 0.31 6 6 -0.00 -0.03 -0.02 -0.00 -0.02 -0.04 -0.00 -0.00 -0.01 7 1 -0.17 -0.07 0.39 -0.19 -0.08 0.47 -0.04 -0.02 0.09 8 1 0.22 0.49 0.01 0.18 0.41 -0.00 0.04 0.10 0.00 9 6 0.00 -0.03 0.02 -0.00 0.02 -0.04 -0.00 0.00 -0.01 10 1 -0.22 0.49 -0.01 0.18 -0.41 -0.00 0.04 -0.10 0.00 11 1 0.17 -0.07 -0.39 -0.19 0.08 0.47 -0.04 0.02 0.09 12 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.04 0.01 -0.03 13 1 0.03 -0.01 0.02 -0.05 0.01 -0.03 0.46 -0.11 0.31 14 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 15 1 0.05 -0.02 0.04 -0.08 0.03 -0.06 0.20 -0.08 0.16 16 1 0.08 0.08 -0.02 -0.09 -0.09 0.02 0.20 0.19 -0.04 40 41 42 A A A Frequencies -- 2747.5491 2789.7113 2790.9140 Red. masses -- 1.0853 1.0554 1.0549 Frc consts -- 4.8271 4.8393 4.8413 IR Inten -- 8.3088 117.6412 65.6240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.00 0.04 0.03 -0.00 -0.04 -0.03 2 1 0.21 0.08 0.16 -0.38 -0.11 -0.26 0.39 0.11 0.27 3 1 0.19 -0.18 -0.04 0.39 -0.34 -0.06 -0.38 0.32 0.06 4 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.47 0.11 0.32 -0.02 -0.01 -0.01 0.02 0.01 0.01 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.02 -0.01 0.04 -0.01 -0.00 0.02 0.01 0.00 -0.01 8 1 0.04 0.09 0.00 0.01 0.02 0.00 -0.00 -0.01 -0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.04 0.09 -0.00 -0.01 0.02 -0.00 -0.00 0.01 -0.00 11 1 0.02 -0.01 -0.04 0.01 -0.00 -0.02 0.01 -0.00 -0.01 12 6 0.04 -0.01 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.47 0.11 -0.32 0.02 -0.01 0.01 0.02 -0.01 0.01 14 6 0.03 0.01 0.01 0.00 0.04 -0.03 -0.00 0.04 -0.03 15 1 -0.21 0.08 -0.16 0.38 -0.11 0.26 0.39 -0.11 0.27 16 1 -0.19 -0.18 0.04 -0.39 -0.34 0.06 -0.38 -0.32 0.06 ------------------- - 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 -- 340.26742 679.55944 838.80637 X 0.99997 0.00000 0.00833 Y -0.00000 1.00000 0.00000 Z -0.00833 -0.00000 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25455 0.12746 0.10326 Rotational constants (GHZ): 5.30389 2.65575 2.15156 Zero-point vibrational energy 344634.1 (Joules/Mol) 82.36953 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.89 90.89 147.10 372.66 409.49 (Kelvin) 702.80 741.77 795.77 869.10 1226.33 1245.68 1341.29 1371.50 1432.92 1442.81 1490.65 1492.33 1508.15 1591.74 1644.67 1678.12 1738.83 1806.43 1819.26 1844.04 1846.95 1914.44 1919.80 1934.56 1937.44 2588.67 2589.71 3827.08 3830.65 3914.36 3915.66 3930.71 3936.01 3952.27 3953.11 4013.77 4015.50 Zero-point correction= 0.131264 (Hartree/Particle) Thermal correction to Energy= 0.138728 Thermal correction to Enthalpy= 0.139673 Thermal correction to Gibbs Free Energy= 0.099156 Sum of electronic and zero-point Energies= 0.164684 Sum of electronic and thermal Energies= 0.172148 Sum of electronic and thermal Enthalpies= 0.173093 Sum of electronic and thermal Free Energies= 0.132576 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.053 25.897 85.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.764 Vibrational 85.276 19.935 19.381 Vibration 1 0.596 1.977 4.738 Vibration 2 0.597 1.972 4.356 Vibration 3 0.604 1.947 3.411 Vibration 4 0.668 1.748 1.668 Vibration 5 0.683 1.702 1.506 Vibration 6 0.844 1.276 0.688 Vibration 7 0.871 1.216 0.620 Vibration 8 0.908 1.133 0.538 Vibration 9 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.246275D-45 -45.608580 -105.017637 Total V=0 0.587095D+15 14.768709 34.006208 Vib (Bot) 0.534470D-58 -58.272077 -134.176415 Vib (Bot) 1 0.397055D+01 0.598851 1.378905 Vib (Bot) 2 0.326778D+01 0.514253 1.184111 Vib (Bot) 3 0.200649D+01 0.302437 0.696388 Vib (Bot) 4 0.750247D+00 -0.124795 -0.287352 Vib (Bot) 5 0.673879D+00 -0.171418 -0.394705 Vib (Bot) 6 0.339895D+00 -0.468656 -1.079120 Vib (Bot) 7 0.314362D+00 -0.502569 -1.157209 Vib (Bot) 8 0.282895D+00 -0.548375 -1.262680 Vib (Bot) 9 0.246163D+00 -0.608778 -1.401762 Vib (V=0) 0.127413D+03 2.105212 4.847430 Vib (V=0) 1 0.450191D+01 0.653397 1.504502 Vib (V=0) 2 0.380581D+01 0.580447 1.336529 Vib (V=0) 3 0.256785D+01 0.409570 0.943069 Vib (V=0) 4 0.140159D+01 0.146622 0.337610 Vib (V=0) 5 0.133911D+01 0.126818 0.292008 Vib (V=0) 6 0.110459D+01 0.043201 0.099474 Vib (V=0) 7 0.109061D+01 0.037671 0.086740 Vib (V=0) 8 0.107448D+01 0.031199 0.071839 Vib (V=0) 9 0.105731D+01 0.024203 0.055729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.157652D+06 5.197700 11.968147 hexadiene gauche1 pm6 IR Spectrum 2222222222 11 11111111 111 11111 7777777766 87 33332222 211 100009 99 88 6 5 54 22 1 9944332266 09 44338865 064 043309 53 65 0 5 18 85 065 1087622120 09 75414246 963 687636 32 62 4 3 68 59 232 XXXXXXXXXX XX XXXXXXXX XXX XXXXXX XX XX X X X XX XX XX XXXX XX X X X XX XXXX X XX X XX XXXX X X XX XX X XX XXX X XX XX XX XXX X X XX X X X X XX X X X XX X X X X X X X X X X X X X 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 0.000007490 -0.000004043 0.000006460 2 1 -0.000004065 0.000002598 -0.000001661 3 1 -0.000003390 -0.000000425 -0.000001934 4 6 0.000008874 0.000009920 -0.000004401 5 1 -0.000002167 -0.000000764 0.000001447 6 6 0.000000248 -0.000006450 0.000012525 7 1 -0.000000029 0.000002035 -0.000003048 8 1 0.000001500 -0.000002866 -0.000002872 9 6 -0.000000246 -0.000006426 -0.000012556 10 1 -0.000001522 -0.000002866 0.000002924 11 1 0.000000020 0.000002015 0.000003030 12 6 -0.000008765 0.000009936 0.000004466 13 1 0.000002149 -0.000000742 -0.000001532 14 6 -0.000007549 -0.000004114 -0.000006427 15 1 0.000004066 0.000002610 0.000001648 16 1 0.000003386 -0.000000418 0.000001932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012556 RMS 0.000004961 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000010626 RMS 0.000002839 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 --- 0.00036 0.00039 0.00742 0.02012 0.02062 Eigenvalues --- 0.02142 0.02224 0.03319 0.03332 0.03723 Eigenvalues --- 0.03938 0.04545 0.04711 0.07722 0.08313 Eigenvalues --- 0.08583 0.08614 0.10438 0.10662 0.10716 Eigenvalues --- 0.11284 0.11307 0.11524 0.14483 0.14848 Eigenvalues --- 0.20774 0.21447 0.25245 0.25270 0.26881 Eigenvalues --- 0.26942 0.27300 0.27617 0.28154 0.28189 Eigenvalues --- 0.28530 0.29522 0.35668 0.41949 0.47304 Eigenvalues --- 0.78923 0.79198 Angle between quadratic step and forces= 68.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011683 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.80D-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 2.04272 -0.00000 0.00000 -0.00002 -0.00002 2.04270 R2 2.04007 0.00000 0.00000 0.00001 0.00001 2.04009 R3 2.51537 0.00000 0.00000 0.00001 0.00001 2.51538 R4 2.06751 0.00000 0.00000 0.00001 0.00001 2.06751 R5 2.83626 -0.00001 0.00000 -0.00003 -0.00003 2.83623 R6 2.10277 0.00000 0.00000 0.00002 0.00002 2.10279 R7 2.10042 -0.00000 0.00000 -0.00001 -0.00001 2.10042 R8 2.90161 -0.00001 0.00000 -0.00004 -0.00004 2.90157 R9 2.10042 -0.00000 0.00000 -0.00001 -0.00001 2.10042 R10 2.10277 0.00000 0.00000 0.00002 0.00002 2.10279 R11 2.83626 -0.00001 0.00000 -0.00003 -0.00003 2.83623 R12 2.06751 0.00000 0.00000 0.00001 0.00001 2.06751 R13 2.51537 0.00000 0.00000 0.00001 0.00001 2.51538 R14 2.04272 -0.00000 0.00000 -0.00002 -0.00002 2.04270 R15 2.04007 0.00000 0.00000 0.00001 0.00001 2.04009 A1 1.97175 0.00000 0.00000 0.00003 0.00003 1.97178 A2 2.16273 0.00000 0.00000 0.00001 0.00001 2.16274 A3 2.14867 -0.00000 0.00000 -0.00004 -0.00004 2.14863 A4 2.10528 -0.00000 0.00000 -0.00003 -0.00003 2.10525 A5 2.20438 0.00000 0.00000 0.00001 0.00001 2.20439 A6 1.97349 0.00000 0.00000 0.00002 0.00002 1.97351 A7 1.89438 0.00000 0.00000 0.00001 0.00001 1.89439 A8 1.89366 -0.00000 0.00000 0.00001 0.00001 1.89367 A9 2.02663 -0.00000 0.00000 -0.00000 -0.00000 2.02663 A10 1.83733 -0.00000 0.00000 -0.00006 -0.00006 1.83727 A11 1.91007 0.00000 0.00000 0.00001 0.00001 1.91008 A12 1.89244 0.00000 0.00000 0.00003 0.00003 1.89247 A13 1.89245 0.00000 0.00000 0.00003 0.00003 1.89247 A14 1.91007 0.00000 0.00000 0.00002 0.00002 1.91008 A15 2.02664 -0.00000 0.00000 -0.00001 -0.00001 2.02663 A16 1.83733 -0.00000 0.00000 -0.00006 -0.00006 1.83727 A17 1.89366 -0.00000 0.00000 0.00001 0.00001 1.89367 A18 1.89438 0.00000 0.00000 0.00001 0.00001 1.89439 A19 1.97349 0.00000 0.00000 0.00002 0.00002 1.97351 A20 2.20438 0.00000 0.00000 0.00001 0.00001 2.20439 A21 2.10528 -0.00000 0.00000 -0.00003 -0.00003 2.10525 A22 2.16273 0.00000 0.00000 0.00001 0.00001 2.16274 A23 2.14867 -0.00000 0.00000 -0.00004 -0.00004 2.14863 A24 1.97175 0.00000 0.00000 0.00003 0.00003 1.97178 D1 3.12863 0.00000 0.00000 0.00005 0.00005 3.12868 D2 -0.00295 0.00000 0.00000 0.00002 0.00002 -0.00293 D3 -0.00479 0.00000 0.00000 0.00004 0.00004 -0.00475 D4 -3.13637 -0.00000 0.00000 0.00001 0.00001 -3.13636 D5 1.90084 0.00000 0.00000 0.00020 0.00020 1.90105 D6 -2.39441 -0.00000 0.00000 0.00014 0.00014 -2.39427 D7 -0.25875 0.00000 0.00000 0.00018 0.00018 -0.25857 D8 -1.23138 0.00000 0.00000 0.00017 0.00017 -1.23121 D9 0.75655 -0.00000 0.00000 0.00011 0.00011 0.75666 D10 2.89221 0.00000 0.00000 0.00015 0.00015 2.89236 D11 -2.68605 0.00000 0.00000 0.00003 0.00003 -2.68601 D12 -0.69059 0.00000 0.00000 -0.00002 -0.00002 -0.69061 D13 1.46084 0.00000 0.00000 0.00000 0.00000 1.46085 D14 1.44570 0.00000 0.00000 0.00001 0.00001 1.44572 D15 -2.84203 -0.00000 0.00000 -0.00004 -0.00004 -2.84207 D16 -0.69059 0.00000 0.00000 -0.00002 -0.00002 -0.69061 D17 -0.54975 0.00000 0.00000 0.00006 0.00006 -0.54969 D18 1.44570 0.00000 0.00000 0.00001 0.00001 1.44572 D19 -2.68604 0.00000 0.00000 0.00003 0.00003 -2.68601 D20 2.89232 0.00000 0.00000 0.00004 0.00004 2.89236 D21 -0.25863 0.00000 0.00000 0.00007 0.00007 -0.25857 D22 0.75666 -0.00000 0.00000 0.00000 0.00000 0.75667 D23 -2.39429 -0.00000 0.00000 0.00003 0.00003 -2.39426 D24 -1.23127 0.00000 0.00000 0.00006 0.00006 -1.23121 D25 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 D26 -0.00296 0.00000 0.00000 0.00002 0.00002 -0.00294 D27 -3.13637 -0.00000 0.00000 0.00001 0.00001 -3.13636 D28 3.12863 0.00000 0.00000 0.00005 0.00005 3.12868 D29 -0.00479 0.00000 0.00000 0.00004 0.00004 -0.00475 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.992313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.081 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0796 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3311 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0941 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5009 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1127 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1115 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5355 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1115 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1127 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5009 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3311 -DE/DX = 0.0 ! ! R14 R(14,15) 1.081 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.9731 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9155 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.11 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.6235 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.3016 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0727 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.5399 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.4989 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.1175 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.2711 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.439 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4291 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4291 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4389 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.1178 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.2712 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4987 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.5399 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.0726 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.3018 -DE/DX = 0.0 ! ! A21 A(13,12,14) 120.6234 -DE/DX = 0.0 ! ! A22 A(12,14,15) 123.9155 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.11 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.973 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.2572 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.1692 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2743 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7007 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 108.9103 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -137.1893 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -14.8253 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -70.5531 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 43.3472 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 165.7113 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -153.8991 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -39.5681 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 83.7002 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 82.8328 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -162.8362 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -39.5679 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -31.4982 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 82.8328 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -153.899 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 165.7178 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -14.8185 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 43.3537 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -137.1826 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -70.5466 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 108.9171 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.1696 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.7009 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.2571 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.309570D+00 0.786849D+00 0.262464D+01 x -0.483170D-04 -0.122810D-03 -0.409649D-03 y 0.309570D+00 0.786849D+00 0.262464D+01 z 0.671735D-04 0.170738D-03 0.569521D-03 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 0.445453D+02 0.660093D+01 0.734453D+01 aniso 0.177957D+02 0.263705D+01 0.293412D+01 xx 0.374484D+02 0.554928D+01 0.617441D+01 yx -0.421892D-02 -0.625179D-03 -0.695606D-03 yy 0.560365D+02 0.830376D+01 0.923917D+01 zx 0.216802D+01 0.321267D+00 0.357457D+00 zy 0.373229D-02 0.553068D-03 0.615372D-03 zz 0.401509D+02 0.594976D+01 0.662000D+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) -0.410298D-02 -0.354466D-04 -0.131557D-04 _|_(z) -0.136766D-02 -0.118155D-04 -0.438522D-05 x 0.166496D-01 0.143839D-03 0.533845D-04 y -0.121651D+03 -0.105097D+01 -0.390058D+00 z -0.205149D-01 -0.177233D-03 -0.657783D-04 || 0.243303D+02 0.210195D+00 0.780117D-01 xxx 0.144781D-01 0.125079D-03 0.464220D-04 xxy -0.322146D+02 -0.278309D+00 -0.103292D+00 yxy -0.175538D-01 -0.151651D-03 -0.562840D-04 yyy -0.117447D+02 -0.101465D+00 -0.376579D-01 xxz -0.136855D-01 -0.118232D-03 -0.438806D-04 yxz 0.225237D+02 0.194587D+00 0.722191D-01 yyz 0.341292D-02 0.294850D-04 0.109431D-04 zxz 0.862560D-02 0.745185D-04 0.276568D-04 zyz 0.340884D+01 0.294497D-01 0.109300D-01 zzz 0.343427D-02 0.296694D-04 0.110115D-04 ---------------------------------------------------------------------- Dipole orientation: 6 -3.06708484 -0.93197261 -1.95087990 1 -1.46745398 -2.10908457 -2.42869758 1 -4.61743921 -1.12449660 -3.26283984 6 -3.13026819 0.61213864 0.03376391 1 -4.79676591 1.77670796 0.40945075 6 -1.05665348 0.99418110 1.93074193 1 -0.22285197 2.90175697 1.63479055 1 -1.91089119 1.05528708 3.84863551 6 1.05670804 -0.99404065 1.93080138 1 1.91094561 -1.05503321 3.84869959 1 0.22290120 -2.90163156 1.63496228 6 3.13033299 -0.61211972 0.03381074 1 4.79674043 -1.77683230 0.40945893 6 3.06726438 0.93204568 -1.95079447 1 1.46772607 2.10929649 -2.42857848 1 4.61762815 1.12447668 -3.26275712 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.309570D+00 0.786849D+00 0.262464D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.309570D+00 0.786849D+00 0.262464D+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 0.445453D+02 0.660093D+01 0.734453D+01 aniso 0.177957D+02 0.263705D+01 0.293412D+01 xx 0.374491D+02 0.554938D+01 0.617452D+01 yx -0.216844D+01 -0.321329D+00 -0.357527D+00 yy 0.401503D+02 0.594965D+01 0.661988D+01 zx -0.847299D-03 -0.125557D-03 -0.139701D-03 zy 0.529663D-04 0.784880D-05 0.873297D-05 zz 0.560365D+02 0.830376D+01 0.923917D+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) -0.243303D+02 -0.210195D+00 -0.780117D-01 _|_(z) -0.811010D+01 -0.700649D-01 -0.260039D-01 x -0.233661D-02 -0.201865D-04 -0.749200D-05 y -0.588256D-02 -0.508207D-04 -0.188616D-04 z -0.121651D+03 -0.105097D+01 -0.390058D+00 || 0.243303D+02 0.210195D+00 0.780117D-01 xxx -0.605699D-03 -0.523277D-05 -0.194209D-05 xxy -0.335538D-03 -0.289878D-05 -0.107586D-05 yxy -0.617088D-03 -0.533116D-05 -0.197861D-05 yyy -0.121551D-02 -0.105010D-04 -0.389735D-05 xxz -0.322076D+02 -0.278248D+00 -0.103269D+00 yxz -0.225292D+02 -0.194635D+00 -0.722369D-01 yyz 0.340181D+01 0.293890D-01 0.109074D-01 zxz 0.443919D-03 0.383511D-05 0.142336D-05 zyz -0.409811D-03 -0.354044D-05 -0.131400D-05 zzz -0.117447D+02 -0.101465D+00 -0.376578D-01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 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AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:43 2020.