Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche4.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche4.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2290672.pbs/Gau-434281.inp" -scrdir="/tmp/pbs.2290672.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 434301. 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_gauche4 %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 10:36:42 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) --------------------- hexadiene gauche4 pm6 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.72771 -0.36633 0.19688 H -3.16728 0.57062 0.4868 H -3.33763 -1.23935 0.33138 C -1.51062 -0.43855 -0.29948 H -1.11003 -1.39537 -0.58429 C -0.59766 0.74764 -0.49739 H -0.20051 0.74287 -1.50733 H -1.16236 1.6641 -0.36462 C 0.59774 0.74774 0.49752 H 1.16243 1.66417 0.36455 H 0.20063 0.74316 1.50746 C 1.51072 -0.43848 0.2998 H 1.11042 -1.3952 0.58534 C 2.72753 -0.36638 -0.19728 H 3.16682 0.57048 -0.48794 H 3.33747 -1.23939 -0.33171 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 10:36:42 2020, MaxMem= 8126464000 cpu: 8.6 elap: 0.5 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0852 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,9) 1.5553 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2837 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8481 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8678 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5337 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4282 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.036 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.8654 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4486 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3924 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9491 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3028 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7725 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7713 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3049 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3918 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9491 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.448 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8659 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0384 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4255 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5339 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.848 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8683 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2834 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5431 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0068 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2377 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2124 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -129.8777 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -11.513 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 109.458 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 50.6548 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 169.0195 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -70.0095 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -175.0018 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -57.9198 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.6418 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 63.4381 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.4799 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -57.9182 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -53.6435 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.4385 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -174.9998 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.0462 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4181 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 168.9852 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -11.5505 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 50.6206 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -129.9151 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0098 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2066 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.5434 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2403 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 10:36:42 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 -2.727712 -0.366329 0.196878 2 1 0 -3.167281 0.570618 0.486801 3 1 0 -3.337631 -1.239349 0.331378 4 6 0 -1.510615 -0.438545 -0.299480 5 1 0 -1.110034 -1.395370 -0.584290 6 6 0 -0.597659 0.747643 -0.497393 7 1 0 -0.200505 0.742868 -1.507325 8 1 0 -1.162357 1.664100 -0.364622 9 6 0 0.597743 0.747740 0.497524 10 1 0 1.162429 1.664173 0.364552 11 1 0 0.200628 0.743162 1.507464 12 6 0 1.510720 -0.438483 0.299804 13 1 0 1.110416 -1.395202 0.585336 14 6 0 2.727530 -0.366375 -0.197275 15 1 0 3.166817 0.570477 -0.487936 16 1 0 3.337473 -1.239390 -0.331705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073432 1.824597 0.000000 4 C 1.316401 2.093129 2.092189 0.000000 5 H 2.070273 3.040495 2.413499 1.075684 0.000000 6 C 2.502014 2.757342 3.484601 1.509868 2.205127 7 H 3.243671 3.578822 4.141446 2.137993 2.500260 8 H 2.624550 2.437282 3.694083 2.132286 3.067792 9 C 3.519970 3.769203 4.411723 2.547089 2.946141 10 H 4.391384 4.467348 5.355565 3.465188 3.927492 11 H 3.394670 3.523398 4.222891 2.754965 3.265974 12 C 4.240295 4.789253 4.914152 3.080196 2.926706 13 H 3.992581 4.708805 4.458016 2.927097 2.509666 14 C 5.469463 6.007888 6.150426 4.239991 3.991930 15 H 6.007666 6.408659 6.801073 4.788738 4.708003 16 H 6.150456 6.801316 6.707957 4.913893 4.457404 6 7 8 9 10 6 C 0.000000 7 H 1.085227 0.000000 8 H 1.084622 1.754878 0.000000 9 C 1.555264 2.157926 2.163553 0.000000 10 H 2.163536 2.492050 2.436457 1.084620 0.000000 11 H 2.157947 3.041358 2.492100 1.085219 1.754870 12 C 2.547092 2.754922 3.465207 1.509883 2.132290 13 H 2.946457 3.266357 3.927753 2.205163 3.067772 14 C 3.519657 3.394118 4.391134 2.501997 2.624560 15 H 3.768655 3.522461 4.466874 2.757298 2.437310 16 H 4.411464 4.222407 5.355353 3.484599 3.694086 11 12 13 14 15 11 H 0.000000 12 C 2.138006 0.000000 13 H 2.500127 1.075678 0.000000 14 C 3.243831 1.316402 2.070271 0.000000 15 H 3.579067 2.093130 3.040492 1.074778 0.000000 16 H 4.141600 2.092196 2.413509 1.073432 1.824596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727712 -0.366329 0.196878 2 1 0 -3.167281 0.570618 0.486801 3 1 0 -3.337631 -1.239349 0.331378 4 6 0 -1.510615 -0.438545 -0.299480 5 1 0 -1.110034 -1.395370 -0.584290 6 6 0 -0.597659 0.747643 -0.497393 7 1 0 -0.200505 0.742868 -1.507325 8 1 0 -1.162357 1.664100 -0.364622 9 6 0 0.597743 0.747740 0.497524 10 1 0 1.162429 1.664173 0.364552 11 1 0 0.200628 0.743162 1.507464 12 6 0 1.510720 -0.438483 0.299804 13 1 0 1.110416 -1.395202 0.585336 14 6 0 2.727530 -0.366375 -0.197275 15 1 0 3.166817 0.570477 -0.487936 16 1 0 3.337473 -1.239390 -0.331705 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9368090 1.6562975 1.5526046 Leave Link 202 at Thu Oct 1 10:36:42 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.761666850 ECS= 2.917219284 EG= 0.287381924 EHC= 0.000551975 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.966820032 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9657635697 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:43 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 10:36:43 2020, MaxMem= 8126464000 cpu: 0.6 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 10:36:43 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.139944999482310 DIIS: error= 2.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.139944999482310 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02 IDIUse=3 WtCom= 7.73D-01 WtEn= 2.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=8.69D-03 MaxDP=6.38D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.436567084285855E-01 Delta-E= -0.096288291054 Rises=F Damp=F DIIS: error= 6.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.436567084285855E-01 IErMin= 2 ErrMin= 6.52D-03 ErrMax= 6.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 3.54D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.52D-02 Coeff-Com: -0.336D+00 0.134D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.314D+00 0.131D+01 RMSDP=3.22D-03 MaxDP=2.24D-02 DE=-9.63D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.349310796054283E-01 Delta-E= -0.008725628823 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.349310796054283E-01 IErMin= 3 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-05 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.798D-01-0.394D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.789D-01-0.390D+00 0.131D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.25D-04 MaxDP=6.07D-03 DE=-8.73D-03 OVMax= 7.37D-03 Cycle 4 Pass 1 IDiag 3: E= 0.345519117431365E-01 Delta-E= -0.000379167862 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.345519117431365E-01 IErMin= 4 ErrMin= 4.53D-04 ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 6.99D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 Coeff-Com: -0.445D-01 0.236D+00-0.107D+01 0.188D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.443D-01 0.235D+00-0.106D+01 0.187D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.34D-04 MaxDP=3.73D-03 DE=-3.79D-04 OVMax= 4.20D-03 Cycle 5 Pass 1 IDiag 3: E= 0.344723419027275E-01 Delta-E= -0.000079569840 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.344723419027275E-01 IErMin= 5 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-07 BMatP= 1.08D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.338D-01-0.187D+00 0.939D+00-0.186D+01 0.208D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.337D-01-0.187D+00 0.938D+00-0.186D+01 0.208D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=1.33D-03 DE=-7.96D-05 OVMax= 1.67D-03 Cycle 6 Pass 1 IDiag 3: E= 0.344650095677252E-01 Delta-E= -0.000007332335 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.344650095677252E-01 IErMin= 6 ErrMin= 2.02D-05 ErrMax= 2.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 8.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.698D-01-0.355D+00 0.709D+00-0.877D+00 0.147D+01 Coeff: -0.125D-01 0.698D-01-0.355D+00 0.709D+00-0.877D+00 0.147D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=1.81D-04 DE=-7.33D-06 OVMax= 1.88D-04 Cycle 7 Pass 1 IDiag 3: E= 0.344648604542499E-01 Delta-E= -0.000000149113 Rises=F Damp=F DIIS: error= 3.77D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.344648604542499E-01 IErMin= 7 ErrMin= 3.77D-06 ErrMax= 3.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-10 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.104D-01 0.555D-01-0.111D+00 0.136D+00-0.368D+00 Coeff-Com: 0.130D+01 Coeff: 0.180D-02-0.104D-01 0.555D-01-0.111D+00 0.136D+00-0.368D+00 Coeff: 0.130D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.27D-06 MaxDP=3.01D-05 DE=-1.49D-07 OVMax= 3.01D-05 Cycle 8 Pass 1 IDiag 3: E= 0.344648558001381E-01 Delta-E= -0.000000004654 Rises=F Damp=F DIIS: error= 5.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.344648558001381E-01 IErMin= 8 ErrMin= 5.85D-07 ErrMax= 5.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 8.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.795D-03-0.520D-02 0.103D-01-0.116D-01 0.684D-01 Coeff-Com: -0.439D+00 0.138D+01 Coeff: -0.116D-03 0.795D-03-0.520D-02 0.103D-01-0.116D-01 0.684D-01 Coeff: -0.439D+00 0.138D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=2.70D-06 DE=-4.65D-09 OVMax= 5.87D-06 Cycle 9 Pass 1 IDiag 3: E= 0.344648556142317E-01 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.344648556142317E-01 IErMin= 9 ErrMin= 1.67D-07 ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 3.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-04-0.178D-03 0.146D-02-0.285D-02 0.275D-02-0.260D-01 Coeff-Com: 0.195D+00-0.748D+00 0.158D+01 Coeff: 0.194D-04-0.178D-03 0.146D-02-0.285D-02 0.275D-02-0.260D-01 Coeff: 0.195D+00-0.748D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=9.36D-07 DE=-1.86D-10 OVMax= 1.66D-06 Cycle 10 Pass 1 IDiag 3: E= 0.344648556009304E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 4.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.344648556009304E-01 IErMin=10 ErrMin= 4.16D-08 ErrMax= 4.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-05 0.515D-04-0.504D-03 0.966D-03-0.833D-03 0.107D-01 Coeff-Com: -0.839D-01 0.335D+00-0.864D+00 0.160D+01 Coeff: -0.373D-05 0.515D-04-0.504D-03 0.966D-03-0.833D-03 0.107D-01 Coeff: -0.839D-01 0.335D+00-0.864D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.88D-08 MaxDP=3.13D-07 DE=-1.33D-11 OVMax= 5.98D-07 Cycle 11 Pass 1 IDiag 3: E= 0.344648556000209E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.84D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.344648556000209E-01 IErMin=11 ErrMin= 8.84D-09 ErrMax= 8.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-15 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-05-0.242D-04 0.246D-03-0.471D-03 0.403D-03-0.530D-02 Coeff-Com: 0.417D-01-0.167D+00 0.445D+00-0.953D+00 0.164D+01 Coeff: 0.156D-05-0.242D-04 0.246D-03-0.471D-03 0.403D-03-0.530D-02 Coeff: 0.417D-01-0.167D+00 0.445D+00-0.953D+00 0.164D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.09D-08 MaxDP=6.94D-08 DE=-9.09D-13 OVMax= 1.42D-07 Cycle 12 Pass 1 IDiag 3: E= 0.344648555999356E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.89D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= 0.344648555999356E-01 IErMin=12 ErrMin= 1.89D-09 ErrMax= 1.89D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-16 BMatP= 5.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-06 0.105D-04-0.110D-03 0.211D-03-0.181D-03 0.240D-02 Coeff-Com: -0.189D-01 0.752D-01-0.203D+00 0.448D+00-0.916D+00 0.161D+01 Coeff: -0.615D-06 0.105D-04-0.110D-03 0.211D-03-0.181D-03 0.240D-02 Coeff: -0.189D-01 0.752D-01-0.203D+00 0.448D+00-0.916D+00 0.161D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.60D-09 MaxDP=1.43D-08 DE=-8.53D-14 OVMax= 3.05D-08 Cycle 13 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.344648555999E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0007 KE=-5.063047789037D+01 PE=-2.040621881467D+02 EE= 1.167613673230D+02 Leave Link 502 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/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 -- -1.06406 -1.00485 -0.93220 -0.81772 -0.74224 Alpha occ. eigenvalues -- -0.69268 -0.60970 -0.58533 -0.55659 -0.50493 Alpha occ. eigenvalues -- -0.50298 -0.49990 -0.45672 -0.43600 -0.42223 Alpha occ. eigenvalues -- -0.38641 -0.37044 Alpha virt. eigenvalues -- 0.04207 0.04907 0.14665 0.15232 0.16265 Alpha virt. eigenvalues -- 0.20069 0.20160 0.21934 0.21941 0.22515 Alpha virt. eigenvalues -- 0.22604 0.23292 0.23368 0.24303 0.24469 Alpha virt. eigenvalues -- 0.24548 0.24565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.377344 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846953 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074708 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.270382 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 0.854381 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860219 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.270384 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860219 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854388 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.074712 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 0.869199 0.000000 0.000000 0.000000 14 C 0.000000 4.377337 0.000000 0.000000 15 H 0.000000 0.000000 0.846952 0.000000 16 H 0.000000 0.000000 0.000000 0.846813 Mulliken charges: 1 1 C -0.377344 2 H 0.153047 3 H 0.153188 4 C -0.074708 5 H 0.130803 6 C -0.270382 7 H 0.145619 8 H 0.139781 9 C -0.270384 10 H 0.139781 11 H 0.145612 12 C -0.074712 13 H 0.130801 14 C -0.377337 15 H 0.153048 16 H 0.153187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071109 4 C 0.056095 6 C 0.015018 9 C 0.015009 12 C 0.056089 14 C -0.071102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.2826 Z= -0.0001 Tot= 0.2826 N-N= 1.379657635697D+02 E-N=-2.040621881228D+02 KE=-5.063047789037D+01 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 first derivatives. Leave Link 701 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.39814245D-05 1.11195631D-01-2.18414668D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014553450 0.005537710 0.005929660 2 1 -0.005845865 0.000949157 0.002936976 3 1 -0.005542924 -0.000834233 0.001699758 4 6 0.021864314 0.003015768 -0.005798531 5 1 0.007921592 -0.006495905 -0.003837981 6 6 0.004440806 -0.014514327 0.012381722 7 1 0.002453048 0.000532391 -0.012011448 8 1 -0.004358142 0.011808105 -0.000067240 9 6 -0.004437031 -0.014522567 -0.012377689 10 1 0.004359974 0.011808890 0.000065904 11 1 -0.002455764 0.000535084 0.012012045 12 6 -0.021861550 0.003026008 0.005803456 13 1 -0.007920942 -0.006494264 0.003847072 14 6 0.014549666 0.005534119 -0.005943576 15 1 0.005843953 0.000948137 -0.002940201 16 1 0.005542314 -0.000834073 -0.001699927 ------------------------------------------------------------------- Cartesian Forces: Max 0.021864314 RMS 0.008388704 Leave Link 716 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028279602 RMS 0.006450130 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 = .64501D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27208 0.31362 0.31364 Eigenvalues --- 0.35370 0.35371 0.35442 0.35442 0.36521 Eigenvalues --- 0.36522 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62836 0.62837 RFO step: Lambda=-6.99726698D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02771515 RMS(Int)= 0.00032269 Iteration 2 RMS(Cart)= 0.00034792 RMS(Int)= 0.00005666 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005666 ITry= 1 IFail=0 DXMaxC= 1.15D-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 2.03103 0.00401 0.00000 0.01074 0.01074 2.04178 R2 2.02849 0.00404 0.00000 0.01078 0.01078 2.03927 R3 2.48764 0.02828 0.00000 0.04451 0.04451 2.53215 R4 2.03275 0.00974 0.00000 0.02618 0.02618 2.05893 R5 2.85324 -0.00391 0.00000 -0.01219 -0.01219 2.84104 R6 2.05078 0.01207 0.00000 0.03347 0.03347 2.08425 R7 2.04964 0.01224 0.00000 0.03386 0.03386 2.08350 R8 2.93902 -0.00569 0.00000 -0.02040 -0.02040 2.91863 R9 2.04964 0.01224 0.00000 0.03387 0.03387 2.08350 R10 2.05077 0.01208 0.00000 0.03348 0.03348 2.08424 R11 2.85326 -0.00392 0.00000 -0.01221 -0.01221 2.84105 R12 2.03274 0.00974 0.00000 0.02618 0.02618 2.05892 R13 2.48764 0.02828 0.00000 0.04451 0.04451 2.53215 R14 2.03104 0.00401 0.00000 0.01074 0.01074 2.04178 R15 2.02849 0.00404 0.00000 0.01077 0.01077 2.03927 A1 2.02953 -0.00640 0.00000 -0.03833 -0.03833 1.99121 A2 2.12665 0.00423 0.00000 0.02536 0.02536 2.15201 A3 2.12699 0.00217 0.00000 0.01297 0.01297 2.13997 A4 2.08626 0.00605 0.00000 0.03470 0.03468 2.12094 A5 2.17168 -0.00201 0.00000 -0.00882 -0.00883 2.16285 A6 2.02521 -0.00405 0.00000 -0.02580 -0.02581 1.99940 A7 1.91751 0.00000 0.00000 -0.00470 -0.00464 1.91287 A8 1.91024 0.00298 0.00000 0.02153 0.02155 1.93179 A9 1.96162 -0.00408 0.00000 -0.01589 -0.01585 1.94576 A10 1.88407 -0.00167 0.00000 -0.01465 -0.01462 1.86944 A11 1.89024 0.00280 0.00000 0.01522 0.01521 1.90545 A12 1.89844 0.00002 0.00000 -0.00176 -0.00169 1.89675 A13 1.89842 0.00002 0.00000 -0.00173 -0.00166 1.89675 A14 1.89028 0.00279 0.00000 0.01520 0.01518 1.90546 A15 1.96161 -0.00409 0.00000 -0.01589 -0.01586 1.94575 A16 1.88407 -0.00167 0.00000 -0.01465 -0.01462 1.86944 A17 1.91023 0.00298 0.00000 0.02153 0.02155 1.93177 A18 1.91752 0.00000 0.00000 -0.00469 -0.00463 1.91289 A19 2.02525 -0.00405 0.00000 -0.02582 -0.02584 1.99941 A20 2.17164 -0.00200 0.00000 -0.00879 -0.00881 2.16283 A21 2.08626 0.00605 0.00000 0.03470 0.03469 2.12095 A22 2.12665 0.00424 0.00000 0.02536 0.02536 2.15201 A23 2.12700 0.00217 0.00000 0.01297 0.01297 2.13997 A24 2.02953 -0.00640 0.00000 -0.03832 -0.03832 1.99120 D1 -3.13362 -0.00027 0.00000 -0.00439 -0.00428 -3.13790 D2 0.01757 -0.00051 0.00000 -0.01572 -0.01583 0.00175 D3 0.00415 -0.00020 0.00000 -0.00254 -0.00243 0.00172 D4 -3.12785 -0.00044 0.00000 -0.01387 -0.01398 3.14136 D5 -2.26679 0.00057 0.00000 0.01531 0.01526 -2.25153 D6 -0.20094 0.00033 0.00000 0.00759 0.00754 -0.19340 D7 1.91040 -0.00027 0.00000 0.00980 0.00966 1.92006 D8 0.88409 0.00029 0.00000 0.00404 0.00415 0.88824 D9 2.94995 0.00005 0.00000 -0.00368 -0.00358 2.94637 D10 -1.22190 -0.00055 0.00000 -0.00147 -0.00146 -1.22335 D11 -3.05436 0.00007 0.00000 0.01873 0.01871 -3.03565 D12 -1.01089 -0.00036 0.00000 0.00874 0.00873 -1.00216 D13 1.11076 -0.00105 0.00000 0.00309 0.00302 1.11378 D14 1.10720 0.00077 0.00000 0.02437 0.02441 1.13161 D15 -3.13251 0.00034 0.00000 0.01439 0.01443 -3.11808 D16 -1.01086 -0.00036 0.00000 0.00873 0.00872 -1.00214 D17 -0.93626 0.00120 0.00000 0.03435 0.03438 -0.90188 D18 1.10721 0.00077 0.00000 0.02437 0.02440 1.13162 D19 -3.05432 0.00007 0.00000 0.01871 0.01869 -3.03563 D20 -1.22254 -0.00055 0.00000 -0.00147 -0.00146 -1.22400 D21 1.90971 -0.00026 0.00000 0.00984 0.00971 1.91941 D22 2.94935 0.00005 0.00000 -0.00371 -0.00361 2.94574 D23 -0.20159 0.00033 0.00000 0.00761 0.00756 -0.19403 D24 0.88350 0.00029 0.00000 0.00400 0.00411 0.88761 D25 -2.26745 0.00057 0.00000 0.01532 0.01528 -2.25217 D26 0.01762 -0.00051 0.00000 -0.01573 -0.01584 0.00178 D27 -3.12774 -0.00044 0.00000 -0.01395 -0.01406 3.14138 D28 -3.13362 -0.00027 0.00000 -0.00435 -0.00425 -3.13787 D29 0.00419 -0.00020 0.00000 -0.00257 -0.00247 0.00173 Item Value Threshold Converged? Maximum Force 0.028280 0.000450 NO RMS Force 0.006450 0.000300 NO Maximum Displacement 0.115496 0.001800 NO RMS Displacement 0.027718 0.001200 NO Predicted change in Energy=-3.593680D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729810 -0.364349 0.203809 2 1 0 -3.193618 0.567007 0.495109 3 1 0 -3.356697 -1.231417 0.344289 4 6 0 -1.487169 -0.444195 -0.291113 5 1 0 -1.048943 -1.399292 -0.578929 6 6 0 -0.589056 0.743378 -0.499257 7 1 0 -0.191863 0.731041 -1.528121 8 1 0 -1.152704 1.683465 -0.380371 9 6 0 0.589137 0.743472 0.499369 10 1 0 1.152779 1.683542 0.380312 11 1 0 0.191955 0.731316 1.528233 12 6 0 1.487265 -0.444124 0.291407 13 1 0 1.049298 -1.399112 0.579961 14 6 0 2.729638 -0.364395 -0.204206 15 1 0 3.193194 0.566864 -0.496218 16 1 0 3.356555 -1.231463 -0.344563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080462 0.000000 3 H 1.079134 1.812090 0.000000 4 C 1.339954 2.133692 2.125697 0.000000 5 H 2.123464 3.101536 2.491233 1.089538 0.000000 6 C 2.510814 2.793495 3.503031 1.503416 2.192916 7 H 3.261998 3.623658 4.168133 2.142239 2.484728 8 H 2.649919 2.485613 3.725487 2.155637 3.090887 9 C 3.511414 3.786871 4.415184 2.519219 2.904733 10 H 4.393120 4.488986 5.369698 3.456501 3.907888 11 H 3.389881 3.543508 4.224569 2.740676 3.243370 12 C 4.218739 4.793177 4.907810 3.030939 2.846433 13 H 3.936227 4.677089 4.415479 2.846806 2.397006 14 C 5.474673 6.036681 6.172200 4.218458 3.935620 15 H 6.036486 6.463288 6.844073 4.792714 4.676359 16 H 6.172230 6.844290 6.748501 4.907577 4.414918 6 7 8 9 10 6 C 0.000000 7 H 1.102939 0.000000 8 H 1.102541 1.774163 0.000000 9 C 1.544471 2.172747 2.165996 0.000000 10 H 2.165996 2.521395 2.427733 1.102541 0.000000 11 H 2.172749 3.080360 2.521402 1.102934 1.774159 12 C 2.519210 2.740651 3.456495 1.503419 2.155631 13 H 2.905026 3.243770 3.908111 2.192923 3.090845 14 C 3.511117 3.389381 4.392874 2.510804 2.649942 15 H 3.786367 3.542653 4.488546 2.793474 2.485672 16 H 4.414948 4.224157 5.369497 3.503026 3.725497 11 12 13 14 15 11 H 0.000000 12 C 2.142248 0.000000 13 H 2.484548 1.089532 0.000000 14 C 3.262172 1.339955 2.123464 0.000000 15 H 3.623932 2.133692 3.101534 1.080463 0.000000 16 H 4.168280 2.125701 2.491241 1.079134 1.812089 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= 6.78D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730756 -0.362624 0.190717 2 1 0 -3.195955 0.568730 0.479794 3 1 0 -3.358310 -1.229693 0.328185 4 6 0 -1.485756 -0.442468 -0.298239 5 1 0 -1.046154 -1.397565 -0.583954 6 6 0 -0.586654 0.745104 -0.502068 7 1 0 -0.184531 0.732773 -1.529015 8 1 0 -1.150866 1.685191 -0.385882 9 6 0 0.586735 0.745195 0.502198 10 1 0 1.150942 1.685264 0.385849 11 1 0 0.184624 0.733033 1.529145 12 6 0 1.485851 -0.442401 0.298540 13 1 0 1.046504 -1.397390 0.584986 14 6 0 2.730586 -0.362671 -0.191108 15 1 0 3.195537 0.568590 -0.480890 16 1 0 3.358168 -1.229738 -0.328461 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9016621 1.6629194 1.5593022 Leave Link 202 at Thu Oct 1 10:36:43 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.610409611 ECS= 2.821501419 EG= 0.285523890 EHC= 0.000481710 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.717916631 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7168601681 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 10:36:44 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 10:36:44 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:44 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000002 0.001875 -0.000000 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 10:36:44 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= 0.319600338750945E-01 DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.319600338750945E-01 IErMin= 1 ErrMin= 1.19D-03 ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-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=7.23D-04 MaxDP=3.42D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.313021024896045E-01 Delta-E= -0.000657931385 Rises=F Damp=F DIIS: error= 5.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.313021024896045E-01 IErMin= 2 ErrMin= 5.38D-04 ErrMax= 5.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-05 BMatP= 2.04D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.38D-03 Coeff-Com: -0.493D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.490D+00 0.149D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=4.54D-04 MaxDP=2.19D-03 DE=-6.58D-04 OVMax= 2.88D-03 Cycle 3 Pass 1 IDiag 3: E= 0.311718261621365E-01 Delta-E= -0.000130276327 Rises=F Damp=F DIIS: error= 1.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.311718261621365E-01 IErMin= 3 ErrMin= 1.48D-04 ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 2.75D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 Coeff-Com: 0.301D+00-0.101D+01 0.171D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.301D+00-0.101D+01 0.171D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=8.44D-04 DE=-1.30D-04 OVMax= 1.29D-03 Cycle 4 Pass 1 IDiag 3: E= 0.311628638341688E-01 Delta-E= -0.000008962328 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.311628638341688E-01 IErMin= 4 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 1.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D+00 0.438D+00-0.840D+00 0.153D+01 Coeff: -0.129D+00 0.438D+00-0.840D+00 0.153D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=1.53D-04 DE=-8.96D-06 OVMax= 2.98D-04 Cycle 5 Pass 1 IDiag 3: E= 0.311625706666803E-01 Delta-E= -0.000000293167 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.311625706666803E-01 IErMin= 5 ErrMin= 5.54D-06 ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-09 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-01-0.241D+00 0.470D+00-0.983D+00 0.168D+01 Coeff: 0.709D-01-0.241D+00 0.470D+00-0.983D+00 0.168D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=7.01D-06 MaxDP=4.18D-05 DE=-2.93D-07 OVMax= 8.65D-05 Cycle 6 Pass 1 IDiag 3: E= 0.311625516155516E-01 Delta-E= -0.000000019051 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.311625516155516E-01 IErMin= 6 ErrMin= 1.23D-06 ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 2.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-01 0.718D-01-0.141D+00 0.314D+00-0.724D+00 0.150D+01 Coeff: -0.210D-01 0.718D-01-0.141D+00 0.314D+00-0.724D+00 0.150D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=9.57D-06 DE=-1.91D-08 OVMax= 1.87D-05 Cycle 7 Pass 1 IDiag 3: E= 0.311625505841278E-01 Delta-E= -0.000000001031 Rises=F Damp=F DIIS: error= 3.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.311625505841278E-01 IErMin= 7 ErrMin= 3.81D-07 ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-12 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.346D-01 0.680D-01-0.151D+00 0.358D+00-0.866D+00 Coeff-Com: 0.161D+01 Coeff: 0.101D-01-0.346D-01 0.680D-01-0.151D+00 0.358D+00-0.866D+00 Coeff: 0.161D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=3.83D-07 MaxDP=2.74D-06 DE=-1.03D-09 OVMax= 3.19D-06 Cycle 8 Pass 1 IDiag 3: E= 0.311625505194968E-01 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.311625505194968E-01 IErMin= 8 ErrMin= 1.09D-07 ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-13 BMatP= 8.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-02 0.143D-01-0.282D-01 0.628D-01-0.153D+00 0.392D+00 Coeff-Com: -0.967D+00 0.168D+01 Coeff: -0.420D-02 0.143D-01-0.282D-01 0.628D-01-0.153D+00 0.392D+00 Coeff: -0.967D+00 0.168D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.22D-06 DE=-6.46D-11 OVMax= 1.29D-06 Cycle 9 Pass 1 IDiag 3: E= 0.311625505131019E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 3.01D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.311625505131019E-01 IErMin= 9 ErrMin= 3.01D-08 ErrMax= 3.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-14 BMatP= 8.05D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.699D-02 0.137D-01-0.304D-01 0.736D-01-0.190D+00 Coeff-Com: 0.502D+00-0.108D+01 0.171D+01 Coeff: 0.205D-02-0.699D-02 0.137D-01-0.304D-01 0.736D-01-0.190D+00 Coeff: 0.502D+00-0.108D+01 0.171D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=3.20D-07 DE=-6.39D-12 OVMax= 3.26D-07 Cycle 10 Pass 1 IDiag 3: E= 0.311625505126187E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.89D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.311625505126187E-01 IErMin=10 ErrMin= 7.89D-09 ErrMax= 7.89D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-15 BMatP= 6.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-03 0.166D-02-0.326D-02 0.717D-02-0.175D-01 0.460D-01 Coeff-Com: -0.129D+00 0.314D+00-0.715D+00 0.150D+01 Coeff: -0.485D-03 0.166D-02-0.326D-02 0.717D-02-0.175D-01 0.460D-01 Coeff: -0.129D+00 0.314D+00-0.715D+00 0.150D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=6.52D-08 DE=-4.83D-13 OVMax= 6.66D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.311625505126E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0006 KE=-5.056195439970D+01 PE=-2.038006321235D+02 EE= 1.166768889056D+02 Leave Link 502 at Thu Oct 1 10:36:44 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 10:36:45 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.59355430D-05 1.21457296D-01 1.66497141D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011386607 0.000304869 -0.004661983 2 1 -0.000396425 -0.001283519 0.000189001 3 1 -0.000645281 0.000735768 0.000260407 4 6 -0.009854820 0.001822607 0.003496531 5 1 0.000100293 -0.000722037 0.000053605 6 6 0.000351510 -0.004589203 0.005347389 7 1 0.000108353 0.000755569 -0.003404552 8 1 -0.001041049 0.002976077 -0.001103315 9 6 -0.000351849 -0.004591660 -0.005347404 10 1 0.001040900 0.002976543 0.001102761 11 1 -0.000109529 0.000756693 0.003405559 12 6 0.009855846 0.001824904 -0.003503066 13 1 -0.000101630 -0.000723418 -0.000053631 14 6 -0.011383429 0.000304978 0.004669286 15 1 0.000395817 -0.001283742 -0.000189345 16 1 0.000644687 0.000735570 -0.000261243 ------------------------------------------------------------------- Cartesian Forces: Max 0.011386607 RMS 0.003767793 Leave Link 716 at Thu Oct 1 10:36:45 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 0.011164555 RMS 0.002133672 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 = .21337D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.30D-03 DEPred=-3.59D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9374D-01 Trust test= 9.19D-01 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00635 0.00635 0.01740 0.01741 Eigenvalues --- 0.03190 0.03195 0.03195 0.03195 0.04164 Eigenvalues --- 0.04168 0.05323 0.05430 0.09110 0.09124 Eigenvalues --- 0.12588 0.12702 0.15099 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16162 0.21803 0.21935 Eigenvalues --- 0.22000 0.22135 0.27092 0.30410 0.31363 Eigenvalues --- 0.32198 0.35371 0.35409 0.35442 0.36468 Eigenvalues --- 0.36521 0.36633 0.36729 0.36800 0.36887 Eigenvalues --- 0.62837 0.82974 RFO step: Lambda=-7.35860736D-04 EMin= 2.29118801D-03 Quartic linear search produced a step of -0.04258. Iteration 1 RMS(Cart)= 0.05302273 RMS(Int)= 0.00065878 Iteration 2 RMS(Cart)= 0.00100984 RMS(Int)= 0.00001349 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001349 ITry= 1 IFail=0 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 4.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04178 -0.00089 -0.00046 -0.00086 -0.00131 2.04046 R2 2.03927 -0.00018 -0.00046 0.00098 0.00052 2.03979 R3 2.53215 -0.01116 -0.00190 -0.01095 -0.01285 2.51930 R4 2.05893 0.00066 -0.00111 0.00525 0.00413 2.06306 R5 2.84104 -0.00112 0.00052 -0.00505 -0.00453 2.83651 R6 2.08425 0.00321 -0.00143 0.01316 0.01173 2.09598 R7 2.08350 0.00295 -0.00144 0.01250 0.01106 2.09456 R8 2.91863 -0.00012 0.00087 -0.00317 -0.00230 2.91633 R9 2.08350 0.00295 -0.00144 0.01250 0.01106 2.09456 R10 2.08424 0.00321 -0.00143 0.01316 0.01174 2.09598 R11 2.84105 -0.00112 0.00052 -0.00505 -0.00453 2.83652 R12 2.05892 0.00066 -0.00111 0.00525 0.00414 2.06306 R13 2.53215 -0.01116 -0.00190 -0.01095 -0.01285 2.51930 R14 2.04178 -0.00089 -0.00046 -0.00086 -0.00132 2.04046 R15 2.03927 -0.00018 -0.00046 0.00098 0.00052 2.03979 A1 1.99121 -0.00136 0.00163 -0.01325 -0.01162 1.97959 A2 2.15201 0.00070 -0.00108 0.00759 0.00651 2.15852 A3 2.13997 0.00066 -0.00055 0.00567 0.00512 2.14508 A4 2.12094 0.00015 -0.00148 0.00484 0.00337 2.12431 A5 2.16285 -0.00085 0.00038 -0.00487 -0.00449 2.15836 A6 1.99940 0.00070 0.00110 0.00002 0.00112 2.00051 A7 1.91287 -0.00044 0.00020 -0.00125 -0.00110 1.91178 A8 1.93179 -0.00012 -0.00092 0.00357 0.00264 1.93442 A9 1.94576 0.00095 0.00068 0.00529 0.00593 1.95169 A10 1.86944 -0.00076 0.00062 -0.01657 -0.01594 1.85350 A11 1.90545 0.00042 -0.00065 0.00770 0.00704 1.91248 A12 1.89675 -0.00011 0.00007 0.00049 0.00055 1.89730 A13 1.89675 -0.00011 0.00007 0.00049 0.00055 1.89730 A14 1.90546 0.00042 -0.00065 0.00768 0.00703 1.91248 A15 1.94575 0.00095 0.00068 0.00529 0.00593 1.95168 A16 1.86944 -0.00076 0.00062 -0.01657 -0.01594 1.85350 A17 1.93177 -0.00012 -0.00092 0.00357 0.00264 1.93441 A18 1.91289 -0.00044 0.00020 -0.00124 -0.00109 1.91180 A19 1.99941 0.00070 0.00110 0.00001 0.00111 2.00052 A20 2.16283 -0.00085 0.00038 -0.00485 -0.00447 2.15835 A21 2.12095 0.00015 -0.00148 0.00484 0.00336 2.12431 A22 2.15201 0.00070 -0.00108 0.00759 0.00651 2.15852 A23 2.13997 0.00066 -0.00055 0.00567 0.00511 2.14508 A24 1.99120 -0.00136 0.00163 -0.01325 -0.01162 1.97959 D1 -3.13790 -0.00014 0.00018 -0.00446 -0.00428 3.14100 D2 0.00175 -0.00016 0.00067 -0.00678 -0.00610 -0.00436 D3 0.00172 -0.00005 0.00010 -0.00173 -0.00163 0.00008 D4 3.14136 -0.00007 0.00060 -0.00405 -0.00345 3.13791 D5 -2.25153 0.00076 -0.00065 0.01790 0.01725 -2.23428 D6 -0.19340 -0.00051 -0.00032 -0.00105 -0.00137 -0.19477 D7 1.92006 -0.00009 -0.00041 0.00562 0.00522 1.92528 D8 0.88824 0.00074 -0.00018 0.01573 0.01555 0.90379 D9 2.94637 -0.00053 0.00015 -0.00322 -0.00307 2.94330 D10 -1.22335 -0.00011 0.00006 0.00345 0.00352 -1.21983 D11 -3.03565 0.00057 -0.00080 0.07375 0.07297 -2.96268 D12 -1.00216 -0.00017 -0.00037 0.05848 0.05810 -0.94406 D13 1.11378 0.00018 -0.00013 0.06550 0.06539 1.17917 D14 1.13161 0.00022 -0.00104 0.06673 0.06568 1.19729 D15 -3.11808 -0.00051 -0.00061 0.05146 0.05081 -3.06727 D16 -1.00214 -0.00017 -0.00037 0.05848 0.05810 -0.94404 D17 -0.90188 0.00096 -0.00146 0.08199 0.08054 -0.82134 D18 1.13162 0.00022 -0.00104 0.06672 0.06567 1.19729 D19 -3.03563 0.00057 -0.00080 0.07374 0.07296 -2.96267 D20 -1.22400 -0.00011 0.00006 0.00348 0.00355 -1.22044 D21 1.91941 -0.00009 -0.00041 0.00564 0.00524 1.92465 D22 2.94574 -0.00053 0.00015 -0.00319 -0.00304 2.94270 D23 -0.19403 -0.00051 -0.00032 -0.00104 -0.00136 -0.19539 D24 0.88761 0.00074 -0.00018 0.01576 0.01557 0.90318 D25 -2.25217 0.00076 -0.00065 0.01791 0.01726 -2.23491 D26 0.00178 -0.00016 0.00067 -0.00680 -0.00612 -0.00433 D27 3.14138 -0.00007 0.00060 -0.00404 -0.00344 3.13794 D28 -3.13787 -0.00014 0.00018 -0.00449 -0.00431 3.14100 D29 0.00173 -0.00005 0.00010 -0.00174 -0.00164 0.00009 Item Value Threshold Converged? Maximum Force 0.011165 0.000450 NO RMS Force 0.002134 0.000300 NO Maximum Displacement 0.122845 0.001800 NO RMS Displacement 0.052832 0.001200 NO Predicted change in Energy=-3.970994D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752683 -0.325823 0.202836 2 1 0 -3.196361 0.621248 0.471355 3 1 0 -3.410626 -1.167298 0.358251 4 6 0 -1.514239 -0.453220 -0.273954 5 1 0 -1.097178 -1.427809 -0.534915 6 6 0 -0.586802 0.704958 -0.500973 7 1 0 -0.191371 0.666034 -1.536505 8 1 0 -1.129312 1.667511 -0.413143 9 6 0 0.586878 0.705063 0.501078 10 1 0 1.129376 1.667607 0.413063 11 1 0 0.191446 0.666335 1.536613 12 6 0 1.514336 -0.453140 0.274255 13 1 0 1.097511 -1.427629 0.535952 14 6 0 2.752529 -0.325863 -0.203220 15 1 0 3.195967 0.621112 -0.472471 16 1 0 3.410489 -1.167349 -0.358512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079766 0.000000 3 H 1.079409 1.804882 0.000000 4 C 1.333155 2.130610 2.122705 0.000000 5 H 2.121167 3.101255 2.493523 1.091726 0.000000 6 C 2.499779 2.786077 3.495367 1.501017 2.193247 7 H 3.251062 3.614343 4.161108 2.144002 2.491555 8 H 2.643510 2.479858 3.719622 2.159871 3.097881 9 C 3.507754 3.784284 4.416580 2.521306 2.908345 10 H 4.369020 4.450872 5.352691 3.458120 3.929097 11 H 3.381011 3.551626 4.210187 2.727805 3.215155 12 C 4.269515 4.835682 4.977181 3.077791 2.902540 13 H 4.018574 4.758088 4.519142 2.902870 2.442010 14 C 5.520166 6.061465 6.245618 4.269254 4.018028 15 H 6.061283 6.461630 6.894605 4.835249 4.757422 16 H 6.245635 6.894796 6.858670 4.976954 4.518630 6 7 8 9 10 6 C 0.000000 7 H 1.109147 0.000000 8 H 1.108395 1.773311 0.000000 9 C 1.543253 2.181499 2.169657 0.000000 10 H 2.169659 2.558971 2.405054 1.108395 0.000000 11 H 2.181495 3.096870 2.558965 1.109144 1.773308 12 C 2.521299 2.727790 3.458113 1.501019 2.159867 13 H 2.908616 3.215543 3.929302 2.193248 3.097838 14 C 3.507475 3.380541 4.368787 2.499777 2.643550 15 H 3.783805 3.550809 4.450450 2.786070 2.479944 16 H 4.416352 4.209793 5.352495 3.495368 3.719648 11 12 13 14 15 11 H 0.000000 12 C 2.144017 0.000000 13 H 2.491378 1.091723 0.000000 14 C 3.251249 1.333155 2.121167 0.000000 15 H 3.614638 2.130610 3.101254 1.079766 0.000000 16 H 4.161265 2.122707 2.493527 1.079409 1.804882 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= 1.69D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.753850 -0.322165 0.186335 2 1 0 -3.199128 0.624898 0.452219 3 1 0 -3.412714 -1.163644 0.337782 4 6 0 -1.512572 -0.449550 -0.283030 5 1 0 -1.093956 -1.424132 -0.541516 6 6 0 -0.583791 0.708634 -0.504455 7 1 0 -0.182163 0.669740 -1.537601 8 1 0 -1.126816 1.671185 -0.419849 9 6 0 0.583865 0.708708 0.504609 10 1 0 1.126881 1.671254 0.419874 11 1 0 0.182236 0.669951 1.537756 12 6 0 1.512664 -0.449489 0.283313 13 1 0 1.094278 -1.423985 0.542480 14 6 0 2.753695 -0.322200 -0.186731 15 1 0 3.198739 0.624783 -0.453293 16 1 0 3.412573 -1.163682 -0.338103 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3713192 1.6331152 1.5418288 Leave Link 202 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.498795998 ECS= 2.822776872 EG= 0.286242152 EHC= 0.000481288 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.608296310 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.6072398476 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:45 2020, MaxMem= 8126464000 cpu: 1.2 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 10:36:45 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 10:36:45 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_gauche4.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000066 -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 10:36:45 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= 0.346328500084212E-01 DIIS: error= 4.15D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.346328500084212E-01 IErMin= 1 ErrMin= 4.15D-03 ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-04 BMatP= 9.22D-04 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.60D-03 MaxDP=8.11D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314054170003430E-01 Delta-E= -0.003227433008 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314054170003430E-01 IErMin= 2 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 9.22D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: -0.626D+00 0.163D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.616D+00 0.162D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=5.61D-03 DE=-3.23D-03 OVMax= 5.87D-03 Cycle 3 Pass 1 IDiag 3: E= 0.307006681570385E-01 Delta-E= -0.000704748843 Rises=F Damp=F DIIS: error= 2.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.307006681570385E-01 IErMin= 3 ErrMin= 2.06D-04 ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 1.50D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 Coeff-Com: 0.275D+00-0.773D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.275D+00-0.772D+00 0.150D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=8.82D-04 DE=-7.05D-04 OVMax= 1.48D-03 Cycle 4 Pass 1 IDiag 3: E= 0.306858723691050E-01 Delta-E= -0.000014795788 Rises=F Damp=F DIIS: error= 5.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.306858723691050E-01 IErMin= 4 ErrMin= 5.55D-05 ErrMax= 5.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.43D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D+00 0.537D+00-0.115D+01 0.181D+01 Coeff: -0.190D+00 0.537D+00-0.115D+01 0.181D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=5.26D-05 MaxDP=2.89D-04 DE=-1.48D-05 OVMax= 5.76D-04 Cycle 5 Pass 1 IDiag 3: E= 0.306848817006369E-01 Delta-E= -0.000000990668 Rises=F Damp=F DIIS: error= 5.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.306848817006369E-01 IErMin= 5 ErrMin= 5.76D-06 ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.633D-01-0.179D+00 0.390D+00-0.689D+00 0.142D+01 Coeff: 0.633D-01-0.179D+00 0.390D+00-0.689D+00 0.142D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=7.04D-06 MaxDP=4.21D-05 DE=-9.91D-07 OVMax= 8.61D-05 Cycle 6 Pass 1 IDiag 3: E= 0.306848604348318E-01 Delta-E= -0.000000021266 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.306848604348318E-01 IErMin= 6 ErrMin= 1.78D-06 ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 3.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.504D-01-0.110D+00 0.205D+00-0.598D+00 0.147D+01 Coeff: -0.178D-01 0.504D-01-0.110D+00 0.205D+00-0.598D+00 0.147D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.12D-05 DE=-2.13D-08 OVMax= 2.36D-05 Cycle 7 Pass 1 IDiag 3: E= 0.306848588121227E-01 Delta-E= -0.000000001623 Rises=F Damp=F DIIS: error= 5.31D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.306848588121227E-01 IErMin= 7 ErrMin= 5.31D-07 ErrMax= 5.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 2.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-02-0.161D-01 0.354D-01-0.682D-01 0.230D+00-0.798D+00 Coeff-Com: 0.161D+01 Coeff: 0.570D-02-0.161D-01 0.354D-01-0.682D-01 0.230D+00-0.798D+00 Coeff: 0.161D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=6.42D-07 MaxDP=3.95D-06 DE=-1.62D-09 OVMax= 7.30D-06 Cycle 8 Pass 1 IDiag 3: E= 0.306848586666604E-01 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.306848586666604E-01 IErMin= 8 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-13 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.290D-02-0.642D-02 0.129D-01-0.514D-01 0.208D+00 Coeff-Com: -0.572D+00 0.141D+01 Coeff: -0.103D-02 0.290D-02-0.642D-02 0.129D-01-0.514D-01 0.208D+00 Coeff: -0.572D+00 0.141D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=7.42D-07 DE=-1.45D-10 OVMax= 1.20D-06 Cycle 9 Pass 1 IDiag 3: E= 0.306848586619424E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.306848586619424E-01 IErMin= 9 ErrMin= 1.90D-08 ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-14 BMatP= 6.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-03-0.662D-03 0.148D-02-0.314D-02 0.146D-01-0.642D-01 Coeff-Com: 0.199D+00-0.647D+00 0.150D+01 Coeff: 0.234D-03-0.662D-03 0.148D-02-0.314D-02 0.146D-01-0.642D-01 Coeff: 0.199D+00-0.647D+00 0.150D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=1.19D-07 DE=-4.72D-12 OVMax= 1.77D-07 Cycle 10 Pass 1 IDiag 3: E= 0.306848586616582E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.29D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.306848586616582E-01 IErMin=10 ErrMin= 4.29D-09 ErrMax= 4.29D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-15 BMatP= 3.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.336D-04 0.947D-04-0.216D-03 0.511D-03-0.297D-02 0.140D-01 Coeff-Com: -0.475D-01 0.176D+00-0.567D+00 0.143D+01 Coeff: -0.336D-04 0.947D-04-0.216D-03 0.511D-03-0.297D-02 0.140D-01 Coeff: -0.475D-01 0.176D+00-0.567D+00 0.143D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=3.39D-08 DE=-2.84D-13 OVMax= 3.07D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.306848586617E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0006 KE=-5.056373056657D+01 PE=-2.035835361632D+02 EE= 1.165707117408D+02 Leave Link 502 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.26043853D-05 1.18877247D-01 8.28456538D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002680697 -0.000331300 -0.001074766 2 1 -0.000389962 -0.000382015 0.000133247 3 1 -0.000544268 0.000245034 0.000175597 4 6 -0.001982535 0.000299997 0.000523862 5 1 -0.000089734 0.000093747 0.000311903 6 6 0.001350834 -0.000681359 0.002434016 7 1 -0.000122194 0.000359934 -0.000336448 8 1 0.000146974 0.000396219 -0.000683630 9 6 -0.001350710 -0.000682297 -0.002434030 10 1 -0.000147108 0.000396220 0.000683403 11 1 0.000122152 0.000360093 0.000336908 12 6 0.001983108 0.000301553 -0.000525535 13 1 0.000089276 0.000092627 -0.000311969 14 6 -0.002680433 -0.000331377 0.001076344 15 1 0.000389792 -0.000382000 -0.000133166 16 1 0.000544112 0.000244926 -0.000175735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680697 RMS 0.000972191 Leave Link 716 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941707 RMS 0.000464769 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 = .46477D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.78D-04 DEPred=-3.97D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 8.3037D-01 6.2061D-01 Trust test= 1.20D+00 RLast= 2.07D-01 DXMaxT set to 6.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00624 0.00635 0.01742 0.01747 Eigenvalues --- 0.03179 0.03195 0.03195 0.03196 0.04083 Eigenvalues --- 0.04089 0.04783 0.05391 0.09182 0.09214 Eigenvalues --- 0.12761 0.12768 0.14130 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16192 0.21905 0.21971 Eigenvalues --- 0.22000 0.22379 0.26219 0.31363 0.31614 Eigenvalues --- 0.34157 0.35371 0.35409 0.35442 0.36521 Eigenvalues --- 0.36543 0.36633 0.36737 0.36800 0.36995 Eigenvalues --- 0.62837 0.78506 RFO step: Lambda=-1.15810295D-04 EMin= 2.04987784D-03 Quartic linear search produced a step of 0.35918. Iteration 1 RMS(Cart)= 0.05266557 RMS(Int)= 0.00069877 Iteration 2 RMS(Cart)= 0.00098705 RMS(Int)= 0.00000859 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000859 ITry= 1 IFail=0 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 6.21D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04046 -0.00014 -0.00047 0.00020 -0.00027 2.04019 R2 2.03979 0.00017 0.00019 0.00092 0.00110 2.04089 R3 2.51930 -0.00194 -0.00461 0.00054 -0.00408 2.51522 R4 2.06306 -0.00019 0.00149 -0.00067 0.00082 2.06388 R5 2.83651 0.00027 -0.00163 0.00176 0.00013 2.83664 R6 2.09598 0.00026 0.00421 -0.00045 0.00377 2.09975 R7 2.09456 0.00022 0.00397 -0.00043 0.00354 2.09811 R8 2.91633 -0.00176 -0.00083 -0.00910 -0.00993 2.90640 R9 2.09456 0.00022 0.00397 -0.00043 0.00354 2.09811 R10 2.09598 0.00026 0.00422 -0.00045 0.00377 2.09975 R11 2.83652 0.00027 -0.00163 0.00176 0.00013 2.83665 R12 2.06306 -0.00019 0.00149 -0.00066 0.00082 2.06388 R13 2.51930 -0.00194 -0.00462 0.00054 -0.00408 2.51522 R14 2.04046 -0.00014 -0.00047 0.00020 -0.00027 2.04019 R15 2.03979 0.00017 0.00019 0.00092 0.00110 2.04089 A1 1.97959 -0.00078 -0.00417 -0.00536 -0.00954 1.97005 A2 2.15852 0.00033 0.00234 0.00229 0.00462 2.16314 A3 2.14508 0.00044 0.00184 0.00308 0.00492 2.15000 A4 2.12431 -0.00029 0.00121 -0.00155 -0.00034 2.12397 A5 2.15836 0.00033 -0.00161 0.00277 0.00116 2.15952 A6 2.00051 -0.00004 0.00040 -0.00122 -0.00082 1.99970 A7 1.91178 0.00009 -0.00039 0.00092 0.00051 1.91229 A8 1.93442 0.00006 0.00095 0.00300 0.00392 1.93834 A9 1.95169 0.00003 0.00213 0.00003 0.00213 1.95383 A10 1.85350 -0.00037 -0.00573 -0.00550 -0.01122 1.84228 A11 1.91248 -0.00002 0.00253 -0.00194 0.00058 1.91306 A12 1.89730 0.00020 0.00020 0.00319 0.00336 1.90066 A13 1.89730 0.00020 0.00020 0.00319 0.00336 1.90066 A14 1.91248 -0.00002 0.00252 -0.00194 0.00058 1.91306 A15 1.95168 0.00003 0.00213 0.00003 0.00213 1.95382 A16 1.85350 -0.00037 -0.00573 -0.00550 -0.01122 1.84228 A17 1.93441 0.00006 0.00095 0.00299 0.00392 1.93833 A18 1.91180 0.00009 -0.00039 0.00092 0.00051 1.91231 A19 2.00052 -0.00004 0.00040 -0.00121 -0.00082 1.99970 A20 2.15835 0.00033 -0.00161 0.00278 0.00117 2.15952 A21 2.12431 -0.00029 0.00121 -0.00155 -0.00034 2.12397 A22 2.15852 0.00033 0.00234 0.00228 0.00462 2.16314 A23 2.14508 0.00044 0.00184 0.00308 0.00491 2.15000 A24 1.97959 -0.00078 -0.00417 -0.00536 -0.00954 1.97005 D1 3.14100 -0.00005 -0.00154 -0.00212 -0.00366 3.13734 D2 -0.00436 0.00000 -0.00219 0.00200 -0.00019 -0.00455 D3 0.00008 -0.00007 -0.00059 -0.00359 -0.00418 -0.00409 D4 3.13791 -0.00002 -0.00124 0.00054 -0.00070 3.13721 D5 -2.23428 0.00020 0.00619 0.01638 0.02257 -2.21171 D6 -0.19477 -0.00016 -0.00049 0.01198 0.01148 -0.18329 D7 1.92528 0.00016 0.00187 0.01818 0.02006 1.94534 D8 0.90379 0.00025 0.00558 0.02024 0.02582 0.92961 D9 2.94330 -0.00011 -0.00110 0.01584 0.01473 2.95802 D10 -1.21983 0.00020 0.00126 0.02204 0.02331 -1.19652 D11 -2.96268 0.00027 0.02621 0.04609 0.07231 -2.89038 D12 -0.94406 -0.00007 0.02087 0.04023 0.06110 -0.88296 D13 1.17917 0.00004 0.02349 0.04008 0.06357 1.24274 D14 1.19729 0.00016 0.02359 0.04624 0.06983 1.26712 D15 -3.06727 -0.00018 0.01825 0.04039 0.05863 -3.00864 D16 -0.94404 -0.00007 0.02087 0.04024 0.06110 -0.88294 D17 -0.82134 0.00050 0.02893 0.05210 0.08104 -0.74030 D18 1.19729 0.00016 0.02359 0.04625 0.06983 1.26712 D19 -2.96267 0.00027 0.02621 0.04609 0.07231 -2.89036 D20 -1.22044 0.00020 0.00128 0.02206 0.02334 -1.19711 D21 1.92465 0.00016 0.00188 0.01821 0.02010 1.94475 D22 2.94270 -0.00011 -0.00109 0.01586 0.01476 2.95745 D23 -0.19539 -0.00016 -0.00049 0.01201 0.01151 -0.18388 D24 0.90318 0.00025 0.00559 0.02026 0.02585 0.92903 D25 -2.23491 0.00020 0.00620 0.01641 0.02261 -2.21230 D26 -0.00433 0.00000 -0.00220 0.00200 -0.00019 -0.00453 D27 3.13794 -0.00002 -0.00124 0.00052 -0.00072 3.13722 D28 3.14100 -0.00005 -0.00155 -0.00211 -0.00366 3.13734 D29 0.00009 -0.00007 -0.00059 -0.00359 -0.00418 -0.00409 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.134372 0.001800 NO RMS Displacement 0.052432 0.001200 NO Predicted change in Energy=-9.502831D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779352 -0.292794 0.202468 2 1 0 -3.214475 0.668372 0.431403 3 1 0 -3.459123 -1.113666 0.377012 4 6 0 -1.537672 -0.458206 -0.247445 5 1 0 -1.133019 -1.449291 -0.463819 6 6 0 -0.584664 0.673843 -0.499445 7 1 0 -0.189857 0.604211 -1.535742 8 1 0 -1.104926 1.653116 -0.444217 9 6 0 0.584732 0.673952 0.499532 10 1 0 1.104985 1.653220 0.444104 11 1 0 0.189923 0.604531 1.535841 12 6 0 1.537759 -0.458129 0.247739 13 1 0 1.133317 -1.449139 0.464845 14 6 0 2.779214 -0.292827 -0.202834 15 1 0 3.214122 0.668264 -0.432496 16 1 0 3.458998 -1.113718 -0.377237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079622 0.000000 3 H 1.079993 1.799576 0.000000 4 C 1.330997 2.131122 2.124040 0.000000 5 H 2.119395 3.101351 2.496077 1.092159 0.000000 6 C 2.498745 2.789698 3.496553 1.501088 2.193094 7 H 3.245224 3.608614 4.159066 2.145937 2.501089 8 H 2.647351 2.487292 3.724479 2.164178 3.102596 9 C 3.512821 3.799822 4.423048 2.518801 2.896011 10 H 4.351256 4.430329 5.337718 3.452534 3.931737 11 H 3.376340 3.579635 4.196501 2.700760 3.157056 12 C 4.320514 4.887378 5.041356 3.115041 2.936286 13 H 4.088393 4.836142 4.605514 2.936577 2.449223 14 C 5.573323 6.103316 6.318770 4.320283 4.087920 15 H 6.103159 6.486384 6.954335 4.886995 4.835562 16 H 6.318780 6.954494 6.959115 5.041156 4.605076 6 7 8 9 10 6 C 0.000000 7 H 1.111141 0.000000 8 H 1.110270 1.768893 0.000000 9 C 1.537999 2.178806 2.168956 0.000000 10 H 2.168957 2.587822 2.381768 1.110270 0.000000 11 H 2.178802 3.094973 2.587816 1.111139 1.768890 12 C 2.518794 2.700746 3.452528 1.501089 2.164173 13 H 2.896268 3.157433 3.931935 2.193095 3.102558 14 C 3.512564 3.375900 4.351035 2.498746 2.647390 15 H 3.799380 3.578872 4.429927 2.789695 2.487374 16 H 4.422839 4.196136 5.337533 3.496554 3.724503 11 12 13 14 15 11 H 0.000000 12 C 2.145953 0.000000 13 H 2.500917 1.092158 0.000000 14 C 3.245408 1.330997 2.119394 0.000000 15 H 3.608905 2.131120 3.101349 1.079622 0.000000 16 H 4.159218 2.124041 2.496077 1.079993 1.799577 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= 4.03D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781036 -0.288473 0.177871 2 1 0 -3.218164 0.672681 0.403008 3 1 0 -3.462324 -1.109354 0.346348 4 6 0 -1.535426 -0.453860 -0.261055 5 1 0 -1.128877 -1.444933 -0.473902 6 6 0 -0.580225 0.678202 -0.504549 7 1 0 -0.176270 0.608632 -1.537320 8 1 0 -1.100954 1.657473 -0.453865 9 6 0 0.580292 0.678248 0.504729 10 1 0 1.101016 1.657518 0.453963 11 1 0 0.176335 0.608765 1.537502 12 6 0 1.535507 -0.453820 0.261304 13 1 0 1.129159 -1.444842 0.474765 14 6 0 2.780898 -0.288493 -0.178265 15 1 0 3.217821 0.672610 -0.404013 16 1 0 3.462195 -1.109376 -0.346699 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8562021 1.6038747 1.5210188 Leave Link 202 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.375339640 ECS= 2.824270643 EG= 0.286645504 EHC= 0.000481284 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.486737072 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4856806090 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 10:36:46 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 10:36:46 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 10:36:46 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_gauche4.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000338 0.000000 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:46 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= 0.347945896876070E-01 DIIS: error= 3.31D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.347945896876070E-01 IErMin= 1 ErrMin= 3.31D-03 ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 8.64D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.67D-03 MaxDP=8.12D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.314818127951071E-01 Delta-E= -0.003312776892 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.314818127951071E-01 IErMin= 2 ErrMin= 1.42D-03 ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 8.64D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.687D+00 0.169D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.677D+00 0.168D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=6.75D-03 DE=-3.31D-03 OVMax= 9.34D-03 Cycle 3 Pass 1 IDiag 3: E= 0.306032547837276E-01 Delta-E= -0.000878558011 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.306032547837276E-01 IErMin= 3 ErrMin= 2.67D-04 ErrMax= 2.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: 0.378D+00-0.100D+01 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.377D+00-0.998D+00 0.162D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.73D-04 MaxDP=1.64D-03 DE=-8.79D-04 OVMax= 3.04D-03 Cycle 4 Pass 1 IDiag 3: E= 0.305723158708133E-01 Delta-E= -0.000030938913 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.305723158708133E-01 IErMin= 4 ErrMin= 5.63D-05 ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 4.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D+00 0.618D+00-0.114D+01 0.176D+01 Coeff: -0.230D+00 0.618D+00-0.114D+01 0.176D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=7.34D-05 MaxDP=4.93D-04 DE=-3.09D-05 OVMax= 9.09D-04 Cycle 5 Pass 1 IDiag 3: E= 0.305705465633537E-01 Delta-E= -0.000001769307 Rises=F Damp=F DIIS: error= 8.46D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.305705465633537E-01 IErMin= 5 ErrMin= 8.46D-06 ErrMax= 8.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-01-0.235D+00 0.441D+00-0.744D+00 0.145D+01 Coeff: 0.876D-01-0.235D+00 0.441D+00-0.744D+00 0.145D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=9.43D-06 MaxDP=5.88D-05 DE=-1.77D-06 OVMax= 1.26D-04 Cycle 6 Pass 1 IDiag 3: E= 0.305705069385169E-01 Delta-E= -0.000000039625 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.305705069385169E-01 IErMin= 6 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 5.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.631D-01-0.119D+00 0.210D+00-0.632D+00 0.150D+01 Coeff: -0.235D-01 0.631D-01-0.119D+00 0.210D+00-0.632D+00 0.150D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=1.85D-05 DE=-3.96D-08 OVMax= 3.52D-05 Cycle 7 Pass 1 IDiag 3: E= 0.305705032354808E-01 Delta-E= -0.000000003703 Rises=F Damp=F DIIS: error= 9.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.305705032354808E-01 IErMin= 7 ErrMin= 9.41D-07 ErrMax= 9.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 4.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-02-0.176D-01 0.333D-01-0.603D-01 0.223D+00-0.742D+00 Coeff-Com: 0.156D+01 Coeff: 0.657D-02-0.176D-01 0.333D-01-0.603D-01 0.223D+00-0.742D+00 Coeff: 0.156D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=7.83D-07 MaxDP=5.01D-06 DE=-3.70D-09 OVMax= 8.60D-06 Cycle 8 Pass 1 IDiag 3: E= 0.305705030218064E-01 Delta-E= -0.000000000214 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.305705030218064E-01 IErMin= 8 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-13 BMatP= 2.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.296D-02-0.562D-02 0.106D-01-0.465D-01 0.172D+00 Coeff-Com: -0.457D+00 0.133D+01 Coeff: -0.110D-02 0.296D-02-0.562D-02 0.106D-01-0.465D-01 0.172D+00 Coeff: -0.457D+00 0.133D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=9.61D-08 MaxDP=5.94D-07 DE=-2.14D-10 OVMax= 8.81D-07 Cycle 9 Pass 1 IDiag 3: E= 0.305705030176568E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.305705030176568E-01 IErMin= 9 ErrMin= 2.58D-08 ErrMax= 2.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-14 BMatP= 7.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-03-0.605D-03 0.117D-02-0.233D-02 0.127D-01-0.499D-01 Coeff-Com: 0.149D+00-0.617D+00 0.151D+01 Coeff: 0.226D-03-0.605D-03 0.117D-02-0.233D-02 0.127D-01-0.499D-01 Coeff: 0.149D+00-0.617D+00 0.151D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.38D-08 MaxDP=1.38D-07 DE=-4.15D-12 OVMax= 1.19D-07 Cycle 10 Pass 1 IDiag 3: E= 0.305705030173726E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.86D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.305705030173726E-01 IErMin=10 ErrMin= 7.86D-09 ErrMax= 7.86D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-15 BMatP= 4.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.396D-04 0.105D-03-0.207D-03 0.453D-03-0.317D-02 0.129D-01 Coeff-Com: -0.416D-01 0.203D+00-0.670D+00 0.150D+01 Coeff: -0.396D-04 0.105D-03-0.207D-03 0.453D-03-0.317D-02 0.129D-01 Coeff: -0.416D-01 0.203D+00-0.670D+00 0.150D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=6.48D-09 MaxDP=5.38D-08 DE=-2.84D-13 OVMax= 4.33D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.305705030174E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0006 KE=-5.056574079680D+01 PE=-2.033365242472D+02 EE= 1.164471549381D+02 Leave Link 502 at Thu Oct 1 10:36:46 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:47 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:47 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:47 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.90938339D-05 1.13221258D-01 1.44904026D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482171 -0.000151197 0.000028773 2 1 -0.000069752 0.000057367 -0.000003247 3 1 -0.000049010 0.000023781 0.000013041 4 6 0.000568721 -0.000028129 -0.000172547 5 1 -0.000085022 0.000239534 0.000202008 6 6 -0.000165812 0.000433966 -0.000573017 7 1 -0.000409652 0.000023696 0.000184345 8 1 0.000116121 -0.000599092 -0.000172907 9 6 0.000165761 0.000434362 0.000572875 10 1 -0.000116222 -0.000598983 0.000172881 11 1 0.000410008 0.000023555 -0.000184371 12 6 -0.000569157 -0.000028234 0.000173337 13 1 0.000084880 0.000239222 -0.000202432 14 6 0.000482551 -0.000151013 -0.000028586 15 1 0.000069769 0.000057429 0.000003083 16 1 0.000048985 0.000023735 -0.000013234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599092 RMS 0.000279615 Leave Link 716 at Thu Oct 1 10:36:47 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 0.000758968 RMS 0.000214712 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 = .21471D-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= -1.14D-04 DEPred=-9.50D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.0437D+00 6.5394D-01 Trust test= 1.20D+00 RLast= 2.18D-01 DXMaxT set to 6.54D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00144 0.00561 0.00635 0.01742 0.01751 Eigenvalues --- 0.03190 0.03195 0.03195 0.03200 0.04048 Eigenvalues --- 0.04062 0.04923 0.05372 0.09129 0.09255 Eigenvalues --- 0.12790 0.12847 0.14799 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16151 0.21882 0.21937 Eigenvalues --- 0.22000 0.22327 0.29376 0.31363 0.31856 Eigenvalues --- 0.34828 0.35371 0.35442 0.35755 0.36521 Eigenvalues --- 0.36601 0.36633 0.36731 0.36800 0.37049 Eigenvalues --- 0.62837 0.85148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.28372534D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.14D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2000424476D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.05D-02 Info= 0 Equed=N FErr= 3.34D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.75730 -0.75730 Iteration 1 RMS(Cart)= 0.04283486 RMS(Int)= 0.00050379 Iteration 2 RMS(Cart)= 0.00075043 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000488 ITry= 1 IFail=0 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 6.54D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04019 0.00008 -0.00021 0.00036 0.00015 2.04034 R2 2.04089 0.00001 0.00084 -0.00040 0.00044 2.04133 R3 2.51522 0.00056 -0.00309 0.00234 -0.00075 2.51447 R4 2.06388 -0.00029 0.00062 -0.00087 -0.00025 2.06363 R5 2.83664 -0.00002 0.00010 -0.00063 -0.00053 2.83612 R6 2.09975 -0.00032 0.00285 -0.00179 0.00106 2.10081 R7 2.09811 -0.00059 0.00268 -0.00269 -0.00000 2.09810 R8 2.90640 0.00076 -0.00752 0.00819 0.00067 2.90707 R9 2.09811 -0.00059 0.00268 -0.00268 -0.00000 2.09810 R10 2.09975 -0.00032 0.00285 -0.00179 0.00106 2.10081 R11 2.83665 -0.00002 0.00010 -0.00063 -0.00053 2.83612 R12 2.06388 -0.00029 0.00062 -0.00087 -0.00025 2.06363 R13 2.51522 0.00057 -0.00309 0.00234 -0.00074 2.51447 R14 2.04019 0.00008 -0.00021 0.00036 0.00015 2.04034 R15 2.04089 0.00001 0.00084 -0.00040 0.00044 2.04133 A1 1.97005 -0.00006 -0.00722 0.00314 -0.00408 1.96597 A2 2.16314 0.00001 0.00350 -0.00156 0.00194 2.16508 A3 2.15000 0.00005 0.00372 -0.00158 0.00214 2.15214 A4 2.12397 -0.00013 -0.00026 -0.00013 -0.00039 2.12358 A5 2.15952 0.00021 0.00088 0.00012 0.00100 2.16052 A6 1.99970 -0.00007 -0.00062 0.00001 -0.00061 1.99909 A7 1.91229 -0.00006 0.00039 -0.00173 -0.00135 1.91094 A8 1.93834 -0.00015 0.00297 -0.00378 -0.00084 1.93750 A9 1.95383 -0.00013 0.00161 -0.00121 0.00039 1.95422 A10 1.84228 -0.00011 -0.00850 0.00288 -0.00562 1.83667 A11 1.91306 0.00018 0.00044 0.00259 0.00303 1.91610 A12 1.90066 0.00029 0.00255 0.00157 0.00411 1.90477 A13 1.90066 0.00029 0.00255 0.00157 0.00411 1.90477 A14 1.91306 0.00018 0.00044 0.00259 0.00303 1.91609 A15 1.95382 -0.00013 0.00162 -0.00121 0.00039 1.95421 A16 1.84228 -0.00011 -0.00850 0.00288 -0.00562 1.83667 A17 1.93833 -0.00015 0.00297 -0.00378 -0.00083 1.93750 A18 1.91231 -0.00006 0.00039 -0.00174 -0.00135 1.91096 A19 1.99970 -0.00007 -0.00062 0.00001 -0.00061 1.99909 A20 2.15952 0.00021 0.00088 0.00012 0.00100 2.16052 A21 2.12397 -0.00013 -0.00026 -0.00013 -0.00039 2.12358 A22 2.16314 0.00001 0.00350 -0.00156 0.00194 2.16508 A23 2.15000 0.00005 0.00372 -0.00158 0.00214 2.15214 A24 1.97005 -0.00006 -0.00722 0.00314 -0.00408 1.96597 D1 3.13734 0.00003 -0.00277 0.00297 0.00020 3.13753 D2 -0.00455 0.00002 -0.00014 -0.00007 -0.00021 -0.00476 D3 -0.00409 0.00000 -0.00316 0.00229 -0.00087 -0.00496 D4 3.13721 -0.00001 -0.00053 -0.00074 -0.00128 3.13593 D5 -2.21171 0.00024 0.01709 0.01358 0.03067 -2.18104 D6 -0.18329 -0.00003 0.00869 0.01384 0.02253 -0.16077 D7 1.94534 0.00014 0.01519 0.01230 0.02750 1.97284 D8 0.92961 0.00022 0.01955 0.01074 0.03029 0.95990 D9 2.95802 -0.00004 0.01115 0.01099 0.02215 2.98017 D10 -1.19652 0.00013 0.01765 0.00946 0.02712 -1.16940 D11 -2.89038 -0.00001 0.05476 -0.00589 0.04887 -2.84151 D12 -0.88296 0.00011 0.04627 -0.00016 0.04610 -0.83686 D13 1.24274 0.00007 0.04814 -0.00138 0.04676 1.28950 D14 1.26712 0.00003 0.05289 -0.00468 0.04821 1.31533 D15 -3.00864 0.00016 0.04440 0.00104 0.04544 -2.96321 D16 -0.88294 0.00011 0.04627 -0.00017 0.04610 -0.83684 D17 -0.74030 -0.00009 0.06137 -0.01040 0.05098 -0.68932 D18 1.26712 0.00003 0.05288 -0.00468 0.04821 1.31533 D19 -2.89036 -0.00001 0.05476 -0.00589 0.04887 -2.84149 D20 -1.19711 0.00013 0.01767 0.00949 0.02716 -1.16994 D21 1.94475 0.00014 0.01522 0.01232 0.02754 1.97228 D22 2.95745 -0.00004 0.01117 0.01101 0.02219 2.97964 D23 -0.18388 -0.00003 0.00872 0.01385 0.02256 -0.16132 D24 0.92903 0.00022 0.01958 0.01076 0.03033 0.95936 D25 -2.21230 0.00024 0.01712 0.01359 0.03071 -2.18160 D26 -0.00453 0.00002 -0.00015 -0.00007 -0.00021 -0.00474 D27 3.13722 -0.00001 -0.00054 -0.00073 -0.00127 3.13595 D28 3.13734 0.00003 -0.00277 0.00296 0.00019 3.13753 D29 -0.00409 0.00000 -0.00317 0.00230 -0.00087 -0.00496 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.125965 0.001800 NO RMS Displacement 0.042573 0.001200 NO Predicted change in Energy=-3.229932D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:47 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802894 -0.268287 0.200097 2 1 0 -3.234046 0.703467 0.388666 3 1 0 -3.495751 -1.074771 0.390927 4 6 0 -1.555864 -0.460838 -0.222211 5 1 0 -1.158000 -1.462644 -0.397184 6 6 0 -0.586694 0.651565 -0.497345 7 1 0 -0.199974 0.558272 -1.535432 8 1 0 -1.093485 1.638804 -0.462454 9 6 0 0.586756 0.651679 0.497415 10 1 0 1.093538 1.638915 0.462309 11 1 0 0.200034 0.558612 1.535520 12 6 0 1.555941 -0.460767 0.222502 13 1 0 1.158261 -1.462521 0.398187 14 6 0 2.802770 -0.268311 -0.200440 15 1 0 3.233734 0.703388 -0.389723 16 1 0 3.495635 -1.074824 -0.391123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079702 0.000000 3 H 1.080224 1.797394 0.000000 4 C 1.330603 2.131917 2.125092 0.000000 5 H 2.118704 3.101541 2.497327 1.092028 0.000000 6 C 2.498818 2.792164 3.497410 1.500809 2.192328 7 H 3.235808 3.595668 4.152088 2.145127 2.509486 8 H 2.645383 2.486215 3.723256 2.163333 3.102805 9 C 3.524834 3.822700 4.433828 2.519201 2.883547 10 H 4.346074 4.428146 5.332051 3.449183 3.927827 11 H 3.388907 3.623419 4.199626 2.685531 3.108871 12 C 4.363139 4.932243 5.091655 3.143421 2.958588 13 H 4.142002 4.897342 4.670142 2.958841 2.449017 14 C 5.619955 6.142846 6.377418 4.362939 4.141599 15 H 6.142712 6.514450 7.004086 4.931909 4.896843 16 H 6.377422 7.004213 7.034990 5.091479 4.669772 6 7 8 9 10 6 C 0.000000 7 H 1.111702 0.000000 8 H 1.110268 1.765557 0.000000 9 C 1.538354 2.181774 2.172320 0.000000 10 H 2.172321 2.613797 2.374502 1.110269 0.000000 11 H 2.181770 3.096894 2.613792 1.111700 1.765555 12 C 2.519195 2.685518 3.449177 1.500810 2.163328 13 H 2.883783 3.109227 3.928013 2.192329 3.102775 14 C 3.524598 3.388498 4.345865 2.498820 2.645415 15 H 3.822295 3.622714 4.427766 2.792164 2.486284 16 H 4.433634 4.199283 5.331875 3.497412 3.723277 11 12 13 14 15 11 H 0.000000 12 C 2.145141 0.000000 13 H 2.509323 1.092028 0.000000 14 C 3.235984 1.330603 2.118703 0.000000 15 H 3.595949 2.131916 3.101540 1.079702 0.000000 16 H 4.152234 2.125092 2.497326 1.080224 1.797395 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= 2.55D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.804866 -0.263879 0.170236 2 1 0 -3.237999 0.707860 0.354288 3 1 0 -3.499718 -1.070377 0.353611 4 6 0 -1.553413 -0.456399 -0.238793 5 1 0 -1.153712 -1.458191 -0.409607 6 6 0 -0.581367 0.656024 -0.503501 7 1 0 -0.183620 0.562819 -1.537421 8 1 0 -1.088497 1.643262 -0.473921 9 6 0 0.581429 0.656048 0.503692 10 1 0 1.088559 1.643286 0.474067 11 1 0 0.183681 0.562894 1.537614 12 6 0 1.553482 -0.456378 0.239015 13 1 0 1.153952 -1.458145 0.410372 14 6 0 2.804743 -0.263890 -0.170616 15 1 0 3.237699 0.707824 -0.355218 16 1 0 3.499596 -1.070388 -0.353983 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2611358 1.5792610 1.5019164 Leave Link 202 at Thu Oct 1 10:36:47 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.241257206 ECS= 2.824229468 EG= 0.286620574 EHC= 0.000481296 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.352588545 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3515320820 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:47 2020, MaxMem= 8126464000 cpu: 1.2 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 10:36:47 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 10:36:47 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000015 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 10:36:47 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= 0.334716507822748E-01 DIIS: error= 2.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.334716507822748E-01 IErMin= 1 ErrMin= 2.66D-03 ErrMax= 2.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-04 BMatP= 5.54D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-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=1.40D-03 MaxDP=7.04D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.312193258666014E-01 Delta-E= -0.002252324916 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.312193258666014E-01 IErMin= 2 ErrMin= 1.30D-03 ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 5.54D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.30D-02 Coeff-Com: -0.733D+00 0.173D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.723D+00 0.172D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.18D-03 MaxDP=6.60D-03 DE=-2.25D-03 OVMax= 9.30D-03 Cycle 3 Pass 1 IDiag 3: E= 0.305510002778817E-01 Delta-E= -0.000668325589 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.305510002778817E-01 IErMin= 3 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: 0.432D+00-0.110D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.431D+00-0.110D+01 0.167D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.62D-04 MaxDP=1.61D-03 DE=-6.68D-04 OVMax= 3.08D-03 Cycle 4 Pass 1 IDiag 3: E= 0.305246648121624E-01 Delta-E= -0.000026335466 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.305246648121624E-01 IErMin= 4 ErrMin= 4.45D-05 ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 3.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D+00 0.605D+00-0.105D+01 0.167D+01 Coeff: -0.234D+00 0.605D+00-0.105D+01 0.167D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=5.93D-05 MaxDP=4.13D-04 DE=-2.63D-05 OVMax= 7.75D-04 Cycle 5 Pass 1 IDiag 3: E= 0.305234627261370E-01 Delta-E= -0.000001202086 Rises=F Damp=F DIIS: error= 8.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.305234627261370E-01 IErMin= 5 ErrMin= 8.42D-06 ErrMax= 8.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.921D-01-0.238D+00 0.418D+00-0.753D+00 0.148D+01 Coeff: 0.921D-01-0.238D+00 0.418D+00-0.753D+00 0.148D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=9.18D-06 MaxDP=5.83D-05 DE=-1.20D-06 OVMax= 1.21D-04 Cycle 6 Pass 1 IDiag 3: E= 0.305234262748115E-01 Delta-E= -0.000000036451 Rises=F Damp=F DIIS: error= 3.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.305234262748115E-01 IErMin= 6 ErrMin= 3.11D-06 ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 4.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-01 0.777D-01-0.137D+00 0.257D+00-0.726D+00 0.156D+01 Coeff: -0.301D-01 0.777D-01-0.137D+00 0.257D+00-0.726D+00 0.156D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.97D-06 MaxDP=1.74D-05 DE=-3.65D-08 OVMax= 3.50D-05 Cycle 7 Pass 1 IDiag 3: E= 0.305234230264375E-01 Delta-E= -0.000000003248 Rises=F Damp=F DIIS: error= 7.92D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.305234230264375E-01 IErMin= 7 ErrMin= 7.92D-07 ErrMax= 7.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-02-0.197D-01 0.346D-01-0.665D-01 0.218D+00-0.642D+00 Coeff-Com: 0.147D+01 Coeff: 0.760D-02-0.197D-01 0.346D-01-0.665D-01 0.218D+00-0.642D+00 Coeff: 0.147D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=4.22D-06 DE=-3.25D-09 OVMax= 6.50D-06 Cycle 8 Pass 1 IDiag 3: E= 0.305234228954703E-01 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.305234228954703E-01 IErMin= 8 ErrMin= 9.61D-08 ErrMax= 9.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-13 BMatP= 1.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.142D-02 0.367D-02-0.651D-02 0.128D-01-0.468D-01 0.152D+00 Coeff-Com: -0.452D+00 0.134D+01 Coeff: -0.142D-02 0.367D-02-0.651D-02 0.128D-01-0.468D-01 0.152D+00 Coeff: -0.452D+00 0.134D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=8.43D-08 MaxDP=5.26D-07 DE=-1.31D-10 OVMax= 6.11D-07 Cycle 9 Pass 1 IDiag 3: E= 0.305234228919460E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.305234228919460E-01 IErMin= 9 ErrMin= 3.23D-08 ErrMax= 3.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-14 BMatP= 6.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-03-0.998D-03 0.178D-02-0.355D-02 0.138D-01-0.460D-01 Coeff-Com: 0.155D+00-0.665D+00 0.154D+01 Coeff: 0.387D-03-0.998D-03 0.178D-02-0.355D-02 0.138D-01-0.460D-01 Coeff: 0.155D+00-0.665D+00 0.154D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.78D-08 MaxDP=2.31D-07 DE=-3.52D-12 OVMax= 2.43D-07 Cycle 10 Pass 1 IDiag 3: E= 0.305234228913775E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.63D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.305234228913775E-01 IErMin=10 ErrMin= 9.63D-09 ErrMax= 9.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-15 BMatP= 5.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-04 0.246D-03-0.445D-03 0.943D-03-0.443D-02 0.158D-01 Coeff-Com: -0.586D-01 0.296D+00-0.952D+00 0.170D+01 Coeff: -0.957D-04 0.246D-03-0.445D-03 0.943D-03-0.443D-02 0.158D-01 Coeff: -0.586D-01 0.296D+00-0.952D+00 0.170D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.15D-07 DE=-5.68D-13 OVMax= 1.00D-07 Cycle 11 Pass 1 IDiag 3: E= 0.305234228914344E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.36D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.305234228913775E-01 IErMin=11 ErrMin= 3.36D-09 ErrMax= 3.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-16 BMatP= 6.57D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-04-0.317D-04 0.607D-04-0.156D-03 0.114D-02-0.447D-02 Coeff-Com: 0.195D-01-0.119D+00 0.460D+00-0.112D+01 0.176D+01 Coeff: 0.124D-04-0.317D-04 0.607D-04-0.156D-03 0.114D-02-0.447D-02 Coeff: 0.195D-01-0.119D+00 0.460D+00-0.112D+01 0.176D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=3.77D-08 DE= 5.68D-14 OVMax= 3.56D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.305234228914E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0006 KE=-5.056625468806D+01 PE=-2.030666665344D+02 EE= 1.163119125634D+02 Leave Link 502 at Thu Oct 1 10:36:47 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 10:36:47 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:48 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 10:36:48 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.41454496D-05 1.07120916D-01 1.21168125D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001253513 0.000000010 0.000204751 2 1 0.000139891 0.000156052 -0.000047367 3 1 0.000198649 -0.000079540 -0.000045000 4 6 0.000979085 -0.000328374 -0.000146756 5 1 -0.000045295 0.000120512 0.000195026 6 6 -0.000007471 0.000728181 -0.000749817 7 1 -0.000166528 -0.000060804 0.000490581 8 1 0.000309451 -0.000536134 0.000258754 9 6 0.000007524 0.000728814 0.000749867 10 1 -0.000309534 -0.000536169 -0.000258781 11 1 0.000166858 -0.000060963 -0.000490644 12 6 -0.000979486 -0.000329036 0.000147286 13 1 0.000045322 0.000120668 -0.000195219 14 6 0.001253379 0.000000232 -0.000205322 15 1 -0.000139774 0.000156058 0.000047470 16 1 -0.000198558 -0.000079506 0.000045171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253513 RMS 0.000440921 Leave Link 716 at Thu Oct 1 10:36:48 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904360 RMS 0.000235003 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 = .23500D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.71D-05 DEPred=-3.23D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.0998D+00 5.1455D-01 Trust test= 1.46D+00 RLast= 1.72D-01 DXMaxT set to 6.54D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00075 0.00468 0.00635 0.01742 0.01753 Eigenvalues --- 0.03195 0.03195 0.03196 0.03202 0.04030 Eigenvalues --- 0.04056 0.05353 0.05639 0.09281 0.10188 Eigenvalues --- 0.12803 0.12846 0.15951 0.16000 0.16000 Eigenvalues --- 0.16000 0.16104 0.16301 0.21869 0.22000 Eigenvalues --- 0.22029 0.22282 0.29614 0.31363 0.32324 Eigenvalues --- 0.35020 0.35371 0.35442 0.35549 0.36521 Eigenvalues --- 0.36573 0.36633 0.36800 0.36866 0.36943 Eigenvalues --- 0.62837 0.85741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.49154925D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -4.71D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3127948170D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 1.38D-05 Info= 0 Equed=N FErr= 3.16D-12 BErr= 8.91D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.71461 -0.24944 -0.46517 Iteration 1 RMS(Cart)= 0.05347856 RMS(Int)= 0.00090044 Iteration 2 RMS(Cart)= 0.00136800 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000604 ITry= 1 IFail=0 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 6.54D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04034 0.00008 -0.00002 0.00018 0.00016 2.04050 R2 2.04133 -0.00008 0.00083 -0.00051 0.00031 2.04164 R3 2.51447 0.00090 -0.00243 0.00174 -0.00069 2.51378 R4 2.06363 -0.00016 0.00020 -0.00058 -0.00038 2.06325 R5 2.83612 0.00011 -0.00031 0.00011 -0.00021 2.83591 R6 2.10081 -0.00051 0.00251 -0.00200 0.00051 2.10132 R7 2.09810 -0.00061 0.00165 -0.00229 -0.00065 2.09746 R8 2.90707 -0.00022 -0.00414 0.00226 -0.00188 2.90519 R9 2.09810 -0.00061 0.00165 -0.00229 -0.00065 2.09746 R10 2.10081 -0.00051 0.00251 -0.00200 0.00051 2.10132 R11 2.83612 0.00011 -0.00032 0.00011 -0.00021 2.83591 R12 2.06363 -0.00016 0.00021 -0.00059 -0.00038 2.06326 R13 2.51447 0.00090 -0.00243 0.00174 -0.00069 2.51378 R14 2.04034 0.00008 -0.00002 0.00018 0.00016 2.04050 R15 2.04133 -0.00008 0.00083 -0.00051 0.00031 2.04164 A1 1.96597 0.00028 -0.00735 0.00380 -0.00356 1.96241 A2 2.16508 -0.00013 0.00354 -0.00183 0.00170 2.16678 A3 2.15214 -0.00014 0.00382 -0.00196 0.00186 2.15399 A4 2.12358 -0.00009 -0.00043 -0.00034 -0.00078 2.12280 A5 2.16052 0.00008 0.00125 -0.00012 0.00113 2.16165 A6 1.99909 0.00001 -0.00082 0.00046 -0.00036 1.99873 A7 1.91094 0.00007 -0.00073 -0.00035 -0.00108 1.90986 A8 1.93750 0.00010 0.00123 -0.00074 0.00046 1.93796 A9 1.95422 -0.00025 0.00127 -0.00179 -0.00053 1.95369 A10 1.83667 0.00008 -0.00923 0.00426 -0.00497 1.83169 A11 1.91610 0.00001 0.00244 -0.00018 0.00226 1.91835 A12 1.90477 0.00002 0.00450 -0.00084 0.00365 1.90842 A13 1.90477 0.00002 0.00450 -0.00084 0.00365 1.90842 A14 1.91609 0.00001 0.00244 -0.00018 0.00226 1.91835 A15 1.95421 -0.00025 0.00127 -0.00179 -0.00053 1.95368 A16 1.83667 0.00008 -0.00923 0.00426 -0.00497 1.83169 A17 1.93750 0.00010 0.00123 -0.00074 0.00046 1.93796 A18 1.91096 0.00007 -0.00073 -0.00035 -0.00108 1.90988 A19 1.99909 0.00001 -0.00082 0.00046 -0.00036 1.99873 A20 2.16052 0.00008 0.00126 -0.00012 0.00113 2.16165 A21 2.12358 -0.00009 -0.00044 -0.00034 -0.00078 2.12280 A22 2.16508 -0.00013 0.00354 -0.00183 0.00170 2.16678 A23 2.15214 -0.00014 0.00382 -0.00196 0.00186 2.15399 A24 1.96597 0.00028 -0.00735 0.00379 -0.00356 1.96241 D1 3.13753 0.00001 -0.00156 0.00131 -0.00026 3.13728 D2 -0.00476 0.00000 -0.00024 -0.00020 -0.00044 -0.00520 D3 -0.00496 0.00002 -0.00256 0.00189 -0.00068 -0.00564 D4 3.13593 0.00002 -0.00124 0.00038 -0.00086 3.13507 D5 -2.18104 0.00002 0.03242 0.01197 0.04439 -2.13665 D6 -0.16077 0.00021 0.02144 0.01653 0.03796 -0.12281 D7 1.97284 0.00013 0.02898 0.01364 0.04263 2.01547 D8 0.95990 0.00001 0.03366 0.01056 0.04421 1.00411 D9 2.98017 0.00021 0.02268 0.01511 0.03779 3.01796 D10 -1.16940 0.00012 0.03022 0.01223 0.04246 -1.12695 D11 -2.84151 -0.00006 0.06856 -0.01151 0.05705 -2.78445 D12 -0.83686 0.00005 0.06136 -0.00698 0.05438 -0.78248 D13 1.28950 -0.00002 0.06299 -0.00875 0.05422 1.34373 D14 1.31533 0.00002 0.06694 -0.00973 0.05721 1.37254 D15 -2.96321 0.00013 0.05974 -0.00520 0.05454 -2.90867 D16 -0.83684 0.00005 0.06136 -0.00698 0.05438 -0.78246 D17 -0.68932 -0.00009 0.07413 -0.01426 0.05988 -0.62944 D18 1.31533 0.00002 0.06694 -0.00973 0.05721 1.37254 D19 -2.84149 -0.00006 0.06856 -0.01151 0.05705 -2.78444 D20 -1.16994 0.00012 0.03027 0.01225 0.04252 -1.12742 D21 1.97228 0.00013 0.02903 0.01366 0.04269 2.01498 D22 2.97964 0.00021 0.02272 0.01513 0.03785 3.01749 D23 -0.16132 0.00022 0.02148 0.01654 0.03802 -0.12329 D24 0.95936 0.00001 0.03370 0.01058 0.04427 1.00364 D25 -2.18160 0.00002 0.03246 0.01199 0.04445 -2.13715 D26 -0.00474 0.00000 -0.00024 -0.00020 -0.00044 -0.00518 D27 3.13595 0.00002 -0.00124 0.00038 -0.00086 3.13509 D28 3.13753 0.00001 -0.00157 0.00131 -0.00026 3.13727 D29 -0.00496 0.00002 -0.00257 0.00189 -0.00068 -0.00564 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.176736 0.001800 NO RMS Displacement 0.053009 0.001200 NO Predicted change in Energy=-3.474322D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:48 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830278 -0.241040 0.195621 2 1 0 -3.259098 0.741125 0.327556 3 1 0 -3.535884 -1.031038 0.408370 4 6 0 -1.575695 -0.462802 -0.186968 5 1 0 -1.183117 -1.474899 -0.303706 6 6 0 -0.589953 0.626660 -0.492719 7 1 0 -0.215004 0.505055 -1.532481 8 1 0 -1.079946 1.622489 -0.479696 9 6 0 0.590005 0.626780 0.492760 10 1 0 1.079992 1.622609 0.479503 11 1 0 0.215055 0.505419 1.532549 12 6 0 1.575756 -0.462741 0.187245 13 1 0 1.183327 -1.474819 0.304663 14 6 0 2.830175 -0.241053 -0.195925 15 1 0 3.258841 0.741086 -0.328544 16 1 0 3.535784 -1.031093 -0.408515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079787 0.000000 3 H 1.080389 1.795468 0.000000 4 C 1.330237 2.132609 2.125950 0.000000 5 H 2.117753 3.101443 2.497915 1.091827 0.000000 6 C 2.499154 2.794689 3.498348 1.500699 2.191831 7 H 3.222212 3.575189 4.141827 2.144442 2.523361 8 H 2.644325 2.485390 3.723104 2.163307 3.104099 9 C 3.541149 3.854343 4.447297 2.517831 2.862757 10 H 4.340966 4.430328 5.324774 3.441772 3.915308 11 H 3.408611 3.684739 4.206427 2.664765 3.041114 12 C 4.411616 4.984455 5.147886 3.173591 2.979409 13 H 4.200372 4.964481 4.741166 2.979611 2.443393 14 C 5.673978 6.190149 6.443288 4.411455 4.200060 15 H 6.190047 6.550877 7.060578 4.984188 4.964091 16 H 6.443284 7.060664 7.118693 5.147742 4.740883 6 7 8 9 10 6 C 0.000000 7 H 1.111971 0.000000 8 H 1.109927 1.762141 0.000000 9 C 1.537359 2.182764 2.173901 0.000000 10 H 2.173901 2.640837 2.363343 1.109927 0.000000 11 H 2.182762 3.095054 2.640833 1.111970 1.762139 12 C 2.517825 2.664753 3.441765 1.500700 2.163304 13 H 2.862963 3.041435 3.915475 2.191833 3.104079 14 C 3.540945 3.408250 4.340779 2.499156 2.644349 15 H 3.853993 3.684125 4.429987 2.794689 2.485438 16 H 4.447127 4.206121 5.324615 3.498350 3.723120 11 12 13 14 15 11 H 0.000000 12 C 2.144455 0.000000 13 H 2.523212 1.091828 0.000000 14 C 3.222374 1.330237 2.117752 0.000000 15 H 3.575449 2.132607 3.101442 1.079788 0.000000 16 H 4.141961 2.125950 2.497913 1.080389 1.795470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.33D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832582 -0.236715 0.158800 2 1 0 -3.263077 0.745437 0.285262 3 1 0 -3.540897 -1.026734 0.362271 4 6 0 -1.573134 -0.458441 -0.207477 5 1 0 -1.179076 -1.470527 -0.319218 6 6 0 -0.583498 0.631051 -0.500268 7 1 0 -0.195068 0.509562 -1.535083 8 1 0 -1.073614 1.626881 -0.493500 9 6 0 0.583554 0.631052 0.500463 10 1 0 1.073675 1.626880 0.493688 11 1 0 0.195121 0.509575 1.535277 12 6 0 1.573187 -0.458440 0.207660 13 1 0 1.179262 -1.470529 0.319853 14 6 0 2.832481 -0.236715 -0.159150 15 1 0 3.262838 0.745437 -0.286074 16 1 0 3.540790 -1.026734 -0.362641 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7766483 1.5522121 1.4799889 Leave Link 202 at Thu Oct 1 10:36:48 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.104939911 ECS= 2.825455582 EG= 0.286721692 EHC= 0.000481808 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.217598993 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.2165425305 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:48 2020, MaxMem= 8126464000 cpu: 1.2 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 10:36:48 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 10:36:48 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000013 -0.000024 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 10:36:48 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= 0.354729957749669E-01 DIIS: error= 3.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.354729957749669E-01 IErMin= 1 ErrMin= 3.55D-03 ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 8.87D-04 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.82D-03 MaxDP=9.75D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.317247375508600E-01 Delta-E= -0.003748258224 Rises=F Damp=F DIIS: error= 1.77D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.317247375508600E-01 IErMin= 2 ErrMin= 1.77D-03 ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 8.87D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02 Coeff-Com: -0.767D+00 0.177D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.754D+00 0.175D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.61D-03 MaxDP=9.40D-03 DE=-3.75D-03 OVMax= 1.35D-02 Cycle 3 Pass 1 IDiag 3: E= 0.305335068310910E-01 Delta-E= -0.001191230720 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.305335068310910E-01 IErMin= 3 ErrMin= 3.31D-04 ErrMax= 3.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03 Coeff-Com: 0.465D+00-0.116D+01 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.463D+00-0.116D+01 0.169D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.63D-04 MaxDP=2.34D-03 DE=-1.19D-03 OVMax= 4.36D-03 Cycle 4 Pass 1 IDiag 3: E= 0.304852522079955E-01 Delta-E= -0.000048254623 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.304852522079955E-01 IErMin= 4 ErrMin= 5.54D-05 ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 6.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D+00 0.633D+00-0.104D+01 0.166D+01 Coeff: -0.251D+00 0.633D+00-0.104D+01 0.166D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=7.42D-05 MaxDP=5.19D-04 DE=-4.83D-05 OVMax= 1.00D-03 Cycle 5 Pass 1 IDiag 3: E= 0.304833495139860E-01 Delta-E= -0.000001902694 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.304833495139860E-01 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-09 BMatP= 2.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-01-0.251D+00 0.419D+00-0.754D+00 0.149D+01 Coeff: 0.995D-01-0.251D+00 0.419D+00-0.754D+00 0.149D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=7.25D-05 DE=-1.90D-06 OVMax= 1.53D-04 Cycle 6 Pass 1 IDiag 3: E= 0.304832860026067E-01 Delta-E= -0.000000063511 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.304832860026067E-01 IErMin= 6 ErrMin= 4.29D-06 ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 8.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-01 0.800D-01-0.134D+00 0.251D+00-0.713D+00 0.155D+01 Coeff: -0.317D-01 0.800D-01-0.134D+00 0.251D+00-0.713D+00 0.155D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=2.27D-05 DE=-6.35D-08 OVMax= 4.77D-05 Cycle 7 Pass 1 IDiag 3: E= 0.304832806864113E-01 Delta-E= -0.000000005316 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.304832806864113E-01 IErMin= 7 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 6.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.536D-02-0.135D-01 0.228D-01-0.456D-01 0.173D+00-0.566D+00 Coeff-Com: 0.142D+01 Coeff: 0.536D-02-0.135D-01 0.228D-01-0.456D-01 0.173D+00-0.566D+00 Coeff: 0.142D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=5.55D-06 DE=-5.32D-09 OVMax= 7.87D-06 Cycle 8 Pass 1 IDiag 3: E= 0.304832804895625E-01 Delta-E= -0.000000000197 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.304832804895625E-01 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-13 BMatP= 3.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-03 0.119D-02-0.207D-02 0.484D-02-0.270D-01 0.111D+00 Coeff-Com: -0.400D+00 0.131D+01 Coeff: -0.475D-03 0.119D-02-0.207D-02 0.484D-02-0.270D-01 0.111D+00 Coeff: -0.400D+00 0.131D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=9.37D-08 MaxDP=6.60D-07 DE=-1.97D-10 OVMax= 6.46D-07 Cycle 9 Pass 1 IDiag 3: E= 0.304832804852708E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.304832804852708E-01 IErMin= 9 ErrMin= 2.64D-08 ErrMax= 2.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-14 BMatP= 7.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-04-0.237D-03 0.430D-03-0.122D-02 0.910D-02-0.406D-01 Coeff-Com: 0.161D+00-0.661D+00 0.153D+01 Coeff: 0.951D-04-0.237D-03 0.430D-03-0.122D-02 0.910D-02-0.406D-01 Coeff: 0.161D+00-0.661D+00 0.153D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.36D-07 DE=-4.29D-12 OVMax= 1.20D-07 Cycle 10 Pass 1 IDiag 3: E= 0.304832804850719E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.56D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.304832804850719E-01 IErMin=10 ErrMin= 7.56D-09 ErrMax= 7.56D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-15 BMatP= 4.30D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-04 0.355D-04-0.714D-04 0.280D-03-0.274D-02 0.129D-01 Coeff-Com: -0.537D-01 0.237D+00-0.701D+00 0.151D+01 Coeff: -0.146D-04 0.355D-04-0.714D-04 0.280D-03-0.274D-02 0.129D-01 Coeff: -0.537D-01 0.237D+00-0.701D+00 0.151D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.84D-09 MaxDP=4.71D-08 DE=-1.99D-13 OVMax= 3.46D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.304832804851E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0006 KE=-5.056863536945D+01 PE=-2.027899724860D+02 EE= 1.161725486054D+02 Leave Link 502 at Thu Oct 1 10:36:48 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 10:36:48 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 10:36:48 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:49 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.89932597D-05 9.94451768D-02 1.21167618D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001929893 0.000229031 0.000341245 2 1 0.000320493 0.000228609 -0.000101982 3 1 0.000396919 -0.000190037 -0.000084174 4 6 0.001248544 -0.000514560 -0.000186489 5 1 0.000030231 -0.000018892 0.000153284 6 6 -0.000385506 0.000780588 -0.001238667 7 1 -0.000037559 -0.000143541 0.000520701 8 1 0.000275410 -0.000371392 0.000586273 9 6 0.000385569 0.000781480 0.001238804 10 1 -0.000275481 -0.000371537 -0.000586315 11 1 0.000037839 -0.000143669 -0.000520795 12 6 -0.001248846 -0.000515685 0.000186953 13 1 -0.000030153 -0.000018318 -0.000153339 14 6 0.001929548 0.000229314 -0.000342102 15 1 -0.000320332 0.000228563 0.000102130 16 1 -0.000396785 -0.000189954 0.000084474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929893 RMS 0.000622069 Leave Link 716 at Thu Oct 1 10:36:49 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232768 RMS 0.000292960 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 = .29296D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.01D-05 DEPred=-3.47D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 1.0998D+00 6.6726D-01 Trust test= 1.16D+00 RLast= 2.22D-01 DXMaxT set to 6.67D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00455 0.00635 0.01741 0.01752 Eigenvalues --- 0.03195 0.03195 0.03195 0.03202 0.04019 Eigenvalues --- 0.04051 0.05339 0.05811 0.09295 0.10553 Eigenvalues --- 0.12808 0.12876 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16107 0.17765 0.21857 0.22000 Eigenvalues --- 0.22080 0.22741 0.29181 0.31363 0.32207 Eigenvalues --- 0.34974 0.35371 0.35442 0.35555 0.36521 Eigenvalues --- 0.36613 0.36633 0.36800 0.36914 0.37054 Eigenvalues --- 0.62837 0.87323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.20032303D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -4.01D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2925114560D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 1.49D-06 Info= 0 Equed=N FErr= 4.50D-11 BErr= 4.62D-17 Old DIIS coefficients: -3.60486 9.41838 -4.00678 -0.80674 DidBck=T Rises=F RFO-DIIS coefs: -0.93035 3.00000 -0.86144 -0.20821 Iteration 1 RMS(Cart)= 0.03478448 RMS(Int)= 0.00041458 Iteration 2 RMS(Cart)= 0.00064576 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000536 ITry= 1 IFail=0 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 6.67D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04050 0.00007 -0.00021 0.00032 0.00011 2.04061 R2 2.04164 -0.00014 0.00009 0.00004 0.00013 2.04177 R3 2.51378 0.00123 -0.00031 -0.00007 -0.00038 2.51341 R4 2.06325 0.00001 0.00064 -0.00093 -0.00030 2.06296 R5 2.83591 0.00017 -0.00013 0.00001 -0.00012 2.83579 R6 2.10132 -0.00048 0.00093 -0.00077 0.00016 2.10148 R7 2.09746 -0.00045 0.00198 -0.00263 -0.00065 2.09681 R8 2.90519 0.00007 0.00228 -0.00335 -0.00107 2.90411 R9 2.09746 -0.00045 0.00198 -0.00263 -0.00065 2.09681 R10 2.10132 -0.00048 0.00093 -0.00077 0.00016 2.10148 R11 2.83591 0.00017 -0.00013 0.00001 -0.00012 2.83579 R12 2.06326 0.00001 0.00064 -0.00093 -0.00029 2.06296 R13 2.51378 0.00123 -0.00031 -0.00007 -0.00038 2.51341 R14 2.04050 0.00007 -0.00021 0.00032 0.00011 2.04061 R15 2.04164 -0.00014 0.00009 0.00004 0.00013 2.04177 A1 1.96241 0.00056 0.00052 -0.00244 -0.00193 1.96048 A2 2.16678 -0.00026 -0.00025 0.00118 0.00093 2.16771 A3 2.15399 -0.00031 -0.00027 0.00127 0.00100 2.15499 A4 2.12280 0.00002 0.00101 -0.00157 -0.00056 2.12224 A5 2.16165 -0.00009 -0.00087 0.00157 0.00070 2.16234 A6 1.99873 0.00007 -0.00014 0.00000 -0.00013 1.99860 A7 1.90986 0.00003 0.00074 -0.00152 -0.00078 1.90908 A8 1.93796 0.00014 -0.00097 0.00130 0.00031 1.93828 A9 1.95369 -0.00011 0.00189 -0.00240 -0.00053 1.95316 A10 1.83169 0.00024 0.00125 -0.00413 -0.00288 1.82882 A11 1.91835 -0.00008 -0.00099 0.00247 0.00149 1.91984 A12 1.90842 -0.00020 -0.00195 0.00423 0.00227 1.91069 A13 1.90842 -0.00020 -0.00195 0.00423 0.00227 1.91069 A14 1.91835 -0.00008 -0.00099 0.00248 0.00149 1.91984 A15 1.95368 -0.00011 0.00189 -0.00240 -0.00053 1.95316 A16 1.83169 0.00024 0.00125 -0.00413 -0.00288 1.82881 A17 1.93796 0.00014 -0.00097 0.00130 0.00031 1.93827 A18 1.90988 0.00003 0.00075 -0.00152 -0.00078 1.90909 A19 1.99873 0.00007 -0.00014 0.00001 -0.00013 1.99860 A20 2.16165 -0.00009 -0.00087 0.00157 0.00070 2.16235 A21 2.12280 0.00002 0.00101 -0.00157 -0.00056 2.12224 A22 2.16678 -0.00026 -0.00025 0.00118 0.00093 2.16771 A23 2.15399 -0.00031 -0.00027 0.00127 0.00100 2.15499 A24 1.96241 0.00056 0.00052 -0.00244 -0.00193 1.96048 D1 3.13728 0.00001 -0.00006 -0.00000 -0.00006 3.13721 D2 -0.00520 -0.00000 0.00058 -0.00097 -0.00039 -0.00559 D3 -0.00564 0.00004 -0.00049 0.00027 -0.00022 -0.00586 D4 3.13507 0.00002 0.00015 -0.00070 -0.00054 3.13453 D5 -2.13665 -0.00005 -0.04818 0.08020 0.03202 -2.10463 D6 -0.12281 0.00034 -0.04680 0.07503 0.02824 -0.09457 D7 2.01547 0.00010 -0.04870 0.07973 0.03103 2.04650 D8 1.00411 -0.00007 -0.04757 0.07930 0.03172 1.03583 D9 3.01796 0.00032 -0.04619 0.07413 0.02794 3.04590 D10 -1.12695 0.00009 -0.04810 0.07882 0.03073 -1.09622 D11 -2.78445 -0.00011 -0.04280 0.07829 0.03548 -2.74897 D12 -0.78248 0.00002 -0.04294 0.07708 0.03413 -0.74835 D13 1.34373 -0.00008 -0.04142 0.07524 0.03382 1.37755 D14 1.37254 -0.00001 -0.04432 0.08011 0.03580 1.40834 D15 -2.90867 0.00012 -0.04446 0.07891 0.03444 -2.87423 D16 -0.78246 0.00002 -0.04294 0.07707 0.03413 -0.74833 D17 -0.62944 -0.00015 -0.04418 0.08132 0.03715 -0.59229 D18 1.37254 -0.00001 -0.04432 0.08012 0.03580 1.40833 D19 -2.78444 -0.00011 -0.04280 0.07828 0.03548 -2.74896 D20 -1.12742 0.00009 -0.04816 0.07894 0.03077 -1.09665 D21 2.01498 0.00010 -0.04877 0.07985 0.03108 2.04605 D22 3.01749 0.00032 -0.04626 0.07424 0.02798 3.04547 D23 -0.12329 0.00034 -0.04687 0.07515 0.02828 -0.09501 D24 1.00364 -0.00007 -0.04764 0.07941 0.03176 1.03540 D25 -2.13715 -0.00005 -0.04825 0.08032 0.03206 -2.10508 D26 -0.00518 -0.00000 0.00058 -0.00097 -0.00039 -0.00557 D27 3.13509 0.00002 0.00016 -0.00070 -0.00054 3.13454 D28 3.13727 0.00001 -0.00007 0.00000 -0.00007 3.13721 D29 -0.00564 0.00004 -0.00049 0.00027 -0.00022 -0.00586 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.122028 0.001800 NO RMS Displacement 0.034573 0.001200 NO Predicted change in Energy=-1.644262D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:49 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.847283 -0.224956 0.191979 2 1 0 -3.275471 0.762032 0.284592 3 1 0 -3.559942 -1.004554 0.419443 4 6 0 -1.587727 -0.463184 -0.162653 5 1 0 -1.197616 -1.479896 -0.239169 6 6 0 -0.592674 0.611647 -0.489011 7 1 0 -0.226907 0.472237 -1.529899 8 1 0 -1.072304 1.612212 -0.489077 9 6 0 0.592720 0.611771 0.489031 10 1 0 1.072345 1.612338 0.488851 11 1 0 0.226952 0.472617 1.529952 12 6 0 1.587779 -0.463130 0.162919 13 1 0 1.197794 -1.479843 0.240088 14 6 0 2.847194 -0.224963 -0.192255 15 1 0 3.275251 0.762020 -0.285526 16 1 0 3.559852 -1.004610 -0.419553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079846 0.000000 3 H 1.080461 1.794417 0.000000 4 C 1.330037 2.132994 2.126393 0.000000 5 H 2.117113 3.101298 2.498060 1.091671 0.000000 6 C 2.499383 2.796154 3.498867 1.500634 2.191558 7 H 3.212058 3.559509 4.134001 2.143876 2.533591 8 H 2.643780 2.485018 3.723065 2.163211 3.104720 9 C 3.552742 3.876503 4.456675 2.516857 2.847920 10 H 4.339040 4.434890 5.320810 3.436311 3.904439 11 H 3.424573 3.728492 4.213767 2.652111 2.995244 12 C 4.441548 5.016675 5.182468 3.192152 2.992309 13 H 4.235530 5.003808 4.784780 2.992478 2.442883 14 C 5.707426 6.220014 6.483311 4.441413 4.235274 15 H 6.219932 6.575485 7.094901 5.016451 5.003486 16 H 6.483303 7.094963 7.169057 5.182346 4.784552 6 7 8 9 10 6 C 0.000000 7 H 1.112056 0.000000 8 H 1.109583 1.759986 0.000000 9 C 1.536791 2.183423 2.174830 0.000000 10 H 2.174830 2.657675 2.357088 1.109583 0.000000 11 H 2.183421 3.093327 2.657673 1.112055 1.759984 12 C 2.516850 2.652099 3.436304 1.500634 2.163208 13 H 2.848104 2.995538 3.904592 2.191560 3.104707 14 C 3.552559 3.424248 4.338869 2.499385 2.643798 15 H 3.876192 3.727941 4.434580 2.796155 2.485054 16 H 4.456522 4.213489 5.320664 3.498869 3.723077 11 12 13 14 15 11 H 0.000000 12 C 2.143887 0.000000 13 H 2.533453 1.091672 0.000000 14 C 3.212208 1.330037 2.117112 0.000000 15 H 3.559752 2.132993 3.101298 1.079846 0.000000 16 H 4.134125 2.126393 2.498058 1.080461 1.794419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.06D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.849762 -0.220780 0.150784 2 1 0 -3.279239 0.766198 0.237326 3 1 0 -3.565637 -1.000403 0.367824 4 6 0 -1.585213 -0.458971 -0.185637 5 1 0 -1.194041 -1.475676 -0.256638 6 6 0 -0.585542 0.615895 -0.497441 7 1 0 -0.204769 0.476616 -1.532952 8 1 0 -1.065116 1.616463 -0.504311 9 6 0 0.585593 0.615885 0.497631 10 1 0 1.065176 1.616449 0.504512 11 1 0 0.204818 0.476599 1.533139 12 6 0 1.585256 -0.458980 0.185796 13 1 0 1.194192 -1.475701 0.257190 14 6 0 2.849674 -0.220776 -0.151108 15 1 0 3.279039 0.766216 -0.238055 16 1 0 3.565540 -1.000398 -0.368182 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1161535 1.5357672 1.4664168 Leave Link 202 at Thu Oct 1 10:36:49 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 102.020807565 ECS= 2.826429009 EG= 0.286787968 EHC= 0.000482256 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.134506798 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1334503348 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:49 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:49 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 10:36:49 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000007 -0.000063 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 10:36:49 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.326860287679551E-01 DIIS: error= 2.39D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.326860287679551E-01 IErMin= 1 ErrMin= 2.39D-03 ErrMax= 2.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-04 BMatP= 3.82D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-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=1.22D-03 MaxDP=6.86D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310342100820549E-01 Delta-E= -0.001651818686 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310342100820549E-01 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-05 BMatP= 3.82D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.789D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.779D+00 0.178D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=6.61D-03 DE=-1.65D-03 OVMax= 9.67D-03 Cycle 3 Pass 1 IDiag 3: E= 0.304887585392635E-01 Delta-E= -0.000545451543 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.304887585392635E-01 IErMin= 3 ErrMin= 2.23D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-06 BMatP= 8.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 Coeff-Com: 0.480D+00-0.118D+01 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.478D+00-0.117D+01 0.170D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.45D-04 MaxDP=1.64D-03 DE=-5.45D-04 OVMax= 2.98D-03 Cycle 4 Pass 1 IDiag 3: E= 0.304672245500228E-01 Delta-E= -0.000021533989 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.304672245500228E-01 IErMin= 4 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 2.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D+00 0.641D+00-0.103D+01 0.165D+01 Coeff: -0.259D+00 0.641D+00-0.103D+01 0.165D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=4.79D-05 MaxDP=3.31D-04 DE=-2.15D-05 OVMax= 6.56D-04 Cycle 5 Pass 1 IDiag 3: E= 0.304664231753122E-01 Delta-E= -0.000000801375 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.304664231753122E-01 IErMin= 5 ErrMin= 7.68D-06 ErrMax= 7.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00-0.280D+00 0.459D+00-0.826D+00 0.153D+01 Coeff: 0.113D+00-0.280D+00 0.459D+00-0.826D+00 0.153D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=8.47D-06 MaxDP=4.95D-05 DE=-8.01D-07 OVMax= 1.04D-04 Cycle 6 Pass 1 IDiag 3: E= 0.304663938801468E-01 Delta-E= -0.000000029295 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.304663938801468E-01 IErMin= 6 ErrMin= 2.64D-06 ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 3.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.394D-01 0.978D-01-0.161D+00 0.301D+00-0.758D+00 0.156D+01 Coeff: -0.394D-01 0.978D-01-0.161D+00 0.301D+00-0.758D+00 0.156D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.45D-05 DE=-2.93D-08 OVMax= 3.06D-05 Cycle 7 Pass 1 IDiag 3: E= 0.304663918145422E-01 Delta-E= -0.000000002066 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.304663918145422E-01 IErMin= 7 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-02-0.190D-01 0.313D-01-0.609D-01 0.186D+00-0.549D+00 Coeff-Com: 0.140D+01 Coeff: 0.765D-02-0.190D-01 0.313D-01-0.609D-01 0.186D+00-0.549D+00 Coeff: 0.140D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.97D-07 MaxDP=3.02D-06 DE=-2.07D-09 OVMax= 4.13D-06 Cycle 8 Pass 1 IDiag 3: E= 0.304663917512471E-01 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.304663917512471E-01 IErMin= 8 ErrMin= 6.55D-08 ErrMax= 6.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 1.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.964D-03 0.238D-02-0.397D-02 0.815D-02-0.303D-01 0.107D+00 Coeff-Com: -0.390D+00 0.131D+01 Coeff: -0.964D-03 0.238D-02-0.397D-02 0.815D-02-0.303D-01 0.107D+00 Coeff: -0.390D+00 0.131D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.52D-08 MaxDP=3.56D-07 DE=-6.33D-11 OVMax= 3.30D-07 Cycle 9 Pass 1 IDiag 3: E= 0.304663917495702E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.50D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.304663917495702E-01 IErMin= 9 ErrMin= 1.50D-08 ErrMax= 1.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-14 BMatP= 2.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-03-0.428D-03 0.726D-03-0.163D-02 0.774D-02-0.314D-01 Coeff-Com: 0.137D+00-0.646D+00 0.153D+01 Coeff: 0.174D-03-0.428D-03 0.726D-03-0.163D-02 0.774D-02-0.314D-01 Coeff: 0.137D+00-0.646D+00 0.153D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=8.17D-08 DE=-1.68D-12 OVMax= 1.09D-07 Cycle 10 Pass 1 IDiag 3: E= 0.304663917495418E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.20D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.304663917495418E-01 IErMin=10 ErrMin= 4.20D-09 ErrMax= 4.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-15 BMatP= 2.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-04 0.801D-04-0.140D-03 0.365D-03-0.226D-02 0.101D-01 Coeff-Com: -0.479D-01 0.249D+00-0.741D+00 0.153D+01 Coeff: -0.327D-04 0.801D-04-0.140D-03 0.365D-03-0.226D-02 0.101D-01 Coeff: -0.479D-01 0.249D+00-0.741D+00 0.153D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=4.24D-09 MaxDP=2.67D-08 DE=-2.84D-14 OVMax= 3.06D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.304663917495E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0006 KE=-5.057048248174D+01 PE=-2.026187001591D+02 EE= 1.160861986978D+02 Leave Link 502 at Thu Oct 1 10:36:49 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 10:36:49 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 10:36:49 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:49 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.53514737D-05 9.45260693D-02 1.16722976D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002300787 0.000390128 0.000389529 2 1 0.000421512 0.000258329 -0.000130833 3 1 0.000497613 -0.000258796 -0.000094533 4 6 0.001357784 -0.000615419 -0.000211167 5 1 0.000089413 -0.000124220 0.000132288 6 6 -0.000627888 0.000746250 -0.001455147 7 1 0.000050318 -0.000192016 0.000500636 8 1 0.000236458 -0.000204489 0.000767014 9 6 0.000627946 0.000747224 0.001455327 10 1 -0.000236513 -0.000204722 -0.000767083 11 1 -0.000050089 -0.000192105 -0.000500725 12 6 -0.001357958 -0.000616743 0.000211527 13 1 -0.000089325 -0.000123414 -0.000132229 14 6 0.002300320 0.000390439 -0.000390494 15 1 -0.000421338 0.000258244 0.000130992 16 1 -0.000497464 -0.000258688 0.000094898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300787 RMS 0.000722743 Leave Link 716 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422012 RMS 0.000339397 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 = .33940D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.69D-05 DEPred=-1.64D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.1222D+00 4.4718D-01 Trust test= 1.03D+00 RLast= 1.49D-01 DXMaxT set to 6.67D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00449 0.00635 0.01741 0.01752 Eigenvalues --- 0.03195 0.03195 0.03195 0.03202 0.04013 Eigenvalues --- 0.04049 0.05330 0.05808 0.09301 0.10638 Eigenvalues --- 0.12810 0.12893 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16094 0.18101 0.21849 0.22000 Eigenvalues --- 0.22121 0.23250 0.29434 0.31363 0.32226 Eigenvalues --- 0.34890 0.35371 0.35442 0.35551 0.36521 Eigenvalues --- 0.36633 0.36633 0.36800 0.36891 0.37168 Eigenvalues --- 0.62837 0.87326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-5.59873605D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -1.69D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2464404874D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 6.07D-08 Info= 0 Equed=N FErr= 6.90D-10 BErr= 9.28D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 8.70D-08 Info= 0 Equed=N FErr= 4.90D-10 BErr= 5.77D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.18D-07 Info= 0 Equed=N FErr= 3.57D-10 BErr= 4.08D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 4.36D-03 Info= 0 Equed=N FErr= 7.59D-15 BErr= 0.00D+00 RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.45748 -1.45748 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04920967 RMS(Int)= 0.00097212 Iteration 2 RMS(Cart)= 0.00161937 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ITry= 1 IFail=0 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 6.67D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04061 0.00006 0.00016 -0.00004 0.00012 2.04073 R2 2.04177 -0.00016 0.00020 -0.00028 -0.00008 2.04169 R3 2.51341 0.00142 -0.00055 0.00091 0.00036 2.51377 R4 2.06296 0.00014 -0.00043 0.00025 -0.00018 2.06278 R5 2.83579 0.00023 -0.00018 0.00061 0.00043 2.83622 R6 2.10148 -0.00043 0.00023 -0.00051 -0.00027 2.10121 R7 2.09681 -0.00029 -0.00095 -0.00013 -0.00108 2.09573 R8 2.90411 0.00028 -0.00156 0.00241 0.00084 2.90496 R9 2.09681 -0.00029 -0.00095 -0.00014 -0.00108 2.09573 R10 2.10148 -0.00043 0.00024 -0.00051 -0.00027 2.10120 R11 2.83579 0.00023 -0.00018 0.00061 0.00043 2.83622 R12 2.06296 0.00014 -0.00043 0.00025 -0.00018 2.06278 R13 2.51341 0.00142 -0.00055 0.00091 0.00036 2.51377 R14 2.04061 0.00006 0.00016 -0.00004 0.00012 2.04073 R15 2.04177 -0.00016 0.00020 -0.00028 -0.00008 2.04169 A1 1.96048 0.00072 -0.00281 0.00279 -0.00002 1.96046 A2 2.16771 -0.00032 0.00135 -0.00130 0.00005 2.16776 A3 2.15499 -0.00039 0.00146 -0.00149 -0.00003 2.15497 A4 2.12224 0.00010 -0.00082 0.00023 -0.00058 2.12166 A5 2.16234 -0.00019 0.00101 -0.00064 0.00037 2.16271 A6 1.99860 0.00010 -0.00020 0.00041 0.00021 1.99881 A7 1.90908 -0.00002 -0.00114 -0.00046 -0.00160 1.90748 A8 1.93828 0.00016 0.00045 0.00005 0.00050 1.93878 A9 1.95316 0.00002 -0.00077 0.00057 -0.00019 1.95297 A10 1.82882 0.00034 -0.00420 0.00279 -0.00141 1.82740 A11 1.91984 -0.00014 0.00217 -0.00080 0.00136 1.92120 A12 1.91069 -0.00034 0.00332 -0.00203 0.00129 1.91198 A13 1.91069 -0.00034 0.00332 -0.00203 0.00129 1.91198 A14 1.91984 -0.00014 0.00217 -0.00080 0.00136 1.92120 A15 1.95316 0.00002 -0.00077 0.00057 -0.00020 1.95296 A16 1.82881 0.00034 -0.00420 0.00279 -0.00141 1.82740 A17 1.93827 0.00016 0.00046 0.00005 0.00051 1.93878 A18 1.90909 -0.00002 -0.00114 -0.00046 -0.00160 1.90749 A19 1.99860 0.00010 -0.00020 0.00041 0.00021 1.99881 A20 2.16235 -0.00019 0.00101 -0.00064 0.00037 2.16272 A21 2.12224 0.00010 -0.00082 0.00024 -0.00058 2.12166 A22 2.16771 -0.00032 0.00135 -0.00130 0.00005 2.16776 A23 2.15499 -0.00039 0.00146 -0.00149 -0.00003 2.15496 A24 1.96048 0.00072 -0.00281 0.00279 -0.00002 1.96046 D1 3.13721 0.00001 -0.00009 0.00057 0.00047 3.13769 D2 -0.00559 -0.00001 -0.00056 -0.00022 -0.00078 -0.00637 D3 -0.00586 0.00004 -0.00032 0.00074 0.00042 -0.00544 D4 3.13453 0.00002 -0.00079 -0.00005 -0.00083 3.13369 D5 -2.10463 -0.00009 0.04667 0.01096 0.05762 -2.04701 D6 -0.09457 0.00040 0.04116 0.01409 0.05525 -0.03932 D7 2.04650 0.00008 0.04523 0.01191 0.05714 2.10364 D8 1.03583 -0.00011 0.04623 0.01022 0.05645 1.09228 D9 3.04590 0.00038 0.04072 0.01336 0.05408 3.09997 D10 -1.09622 0.00007 0.04479 0.01118 0.05596 -1.04025 D11 -2.74897 -0.00014 0.05172 -0.01427 0.03745 -2.71152 D12 -0.74835 -0.00000 0.04975 -0.01251 0.03723 -0.71111 D13 1.37755 -0.00011 0.04929 -0.01327 0.03601 1.41356 D14 1.40834 -0.00004 0.05217 -0.01351 0.03867 1.44700 D15 -2.87423 0.00010 0.05020 -0.01175 0.03845 -2.83578 D16 -0.74833 -0.00000 0.04974 -0.01251 0.03723 -0.71110 D17 -0.59229 -0.00017 0.05414 -0.01526 0.03888 -0.55340 D18 1.40833 -0.00004 0.05217 -0.01351 0.03867 1.44700 D19 -2.74896 -0.00014 0.05172 -0.01427 0.03745 -2.71151 D20 -1.09665 0.00007 0.04485 0.01120 0.05605 -1.04060 D21 2.04605 0.00008 0.04529 0.01193 0.05722 2.10328 D22 3.04547 0.00038 0.04078 0.01338 0.05416 3.09963 D23 -0.09501 0.00040 0.04122 0.01411 0.05533 -0.03968 D24 1.03540 -0.00011 0.04629 0.01024 0.05653 1.09193 D25 -2.10508 -0.00009 0.04673 0.01097 0.05771 -2.04738 D26 -0.00557 -0.00001 -0.00057 -0.00022 -0.00079 -0.00636 D27 3.13454 0.00002 -0.00079 -0.00005 -0.00084 3.13371 D28 3.13721 0.00001 -0.00010 0.00057 0.00047 3.13768 D29 -0.00586 0.00004 -0.00032 0.00074 0.00042 -0.00544 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.189294 0.001800 NO RMS Displacement 0.048784 0.001200 NO Predicted change in Energy=-2.927376D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871009 -0.209415 0.184031 2 1 0 -3.302773 0.779951 0.214684 3 1 0 -3.588416 -0.978172 0.432310 4 6 0 -1.602073 -0.462277 -0.124787 5 1 0 -1.209550 -1.480736 -0.139081 6 6 0 -0.599794 0.596682 -0.480635 7 1 0 -0.252236 0.437477 -1.524763 8 1 0 -1.067902 1.602014 -0.490005 9 6 0 0.599828 0.596811 0.480615 10 1 0 1.067931 1.602148 0.489720 11 1 0 0.252272 0.437881 1.524784 12 6 0 1.602110 -0.462234 0.125029 13 1 0 1.209678 -1.480721 0.139918 14 6 0 2.870941 -0.209414 -0.184253 15 1 0 3.302610 0.779975 -0.215503 16 1 0 3.588346 -0.978231 -0.432353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079909 0.000000 3 H 1.080418 1.794421 0.000000 4 C 1.330228 2.133249 2.126514 0.000000 5 H 2.116862 3.101199 2.497611 1.091575 0.000000 6 C 2.499998 2.796989 3.499356 1.500861 2.191831 7 H 3.193183 3.528277 4.118773 2.142790 2.552666 8 H 2.643254 2.483349 3.723038 2.163336 3.105890 9 C 3.575566 3.915936 4.474851 2.517250 2.823840 10 H 4.346315 4.455862 5.323807 3.430509 3.884132 11 H 3.459984 3.804171 4.236695 2.640069 2.930266 12 C 4.480646 5.060527 5.225148 3.213907 3.002087 13 H 4.274362 5.047617 4.833193 3.002206 2.435263 14 C 5.753749 6.265201 6.534098 4.480550 4.274191 15 H 6.265149 6.619377 7.141217 5.060369 5.047399 16 H 6.534085 7.141245 7.228662 5.225060 4.833045 6 7 8 9 10 6 C 0.000000 7 H 1.111911 0.000000 8 H 1.109011 1.758459 0.000000 9 C 1.537236 2.184706 2.175743 0.000000 10 H 2.175743 2.675339 2.349818 1.109011 0.000000 11 H 2.184705 3.090997 2.675338 1.111910 1.758458 12 C 2.517243 2.640055 3.430502 1.500862 2.163335 13 H 2.823982 2.930502 3.884253 2.191832 3.105886 14 C 3.575421 3.459721 4.346175 2.500000 2.643263 15 H 3.915693 3.803735 4.455612 2.796991 2.483364 16 H 4.474729 4.236468 5.323686 3.499358 3.723045 11 12 13 14 15 11 H 0.000000 12 C 2.142798 0.000000 13 H 2.552550 1.091576 0.000000 14 C 3.193310 1.330228 2.116862 0.000000 15 H 3.528483 2.133248 3.101198 1.079909 0.000000 16 H 4.118877 2.126514 2.497609 1.080418 1.794423 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= 2.23D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873591 -0.205559 0.137956 2 1 0 -3.305785 0.783806 0.161823 3 1 0 -3.594891 -0.974346 0.374591 4 6 0 -1.599869 -0.458388 -0.150515 5 1 0 -1.207173 -1.476847 -0.158659 6 6 0 -0.592008 0.600613 -0.490098 7 1 0 -0.227755 0.441555 -1.528542 8 1 0 -1.059899 1.605950 -0.506829 9 6 0 0.592050 0.600597 0.490261 10 1 0 1.059953 1.605928 0.507013 11 1 0 0.227796 0.441521 1.528701 12 6 0 1.599897 -0.458406 0.150640 13 1 0 1.207271 -1.476892 0.159091 14 6 0 2.873525 -0.205552 -0.138224 15 1 0 3.305646 0.783837 -0.162409 16 1 0 3.594811 -0.974340 -0.374899 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5646266 1.5140918 1.4470159 Leave Link 202 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.890600006 ECS= 2.826374624 EG= 0.286735802 EHC= 0.000482402 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.004192833 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0031363707 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:50 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000332 0.000000 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.353112604006469E-01 DIIS: error= 3.89D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.353112604006469E-01 IErMin= 1 ErrMin= 3.89D-03 ErrMax= 3.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-04 BMatP= 7.82D-04 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-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=1.82D-03 MaxDP=1.13D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.317418357037980E-01 Delta-E= -0.003569424697 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.317418357037980E-01 IErMin= 2 ErrMin= 1.97D-03 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 7.82D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: -0.848D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.831D+00 0.183D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=1.08D-02 DE=-3.57D-03 OVMax= 1.64D-02 Cycle 3 Pass 1 IDiag 3: E= 0.304638557175849E-01 Delta-E= -0.001277979986 Rises=F Damp=F DIIS: error= 3.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.304638557175849E-01 IErMin= 3 ErrMin= 3.28D-04 ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-06 BMatP= 1.86D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 Coeff-Com: 0.509D+00-0.120D+01 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.507D+00-0.120D+01 0.169D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=2.48D-03 DE=-1.28D-03 OVMax= 4.54D-03 Cycle 4 Pass 1 IDiag 3: E= 0.304177786842104E-01 Delta-E= -0.000046077033 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.304177786842104E-01 IErMin= 4 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 5.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D+00 0.577D+00-0.906D+00 0.157D+01 Coeff: -0.241D+00 0.577D+00-0.906D+00 0.157D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=6.13D-05 MaxDP=4.05D-04 DE=-4.61D-05 OVMax= 8.64D-04 Cycle 5 Pass 1 IDiag 3: E= 0.304163307986300E-01 Delta-E= -0.000001447886 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.304163307986300E-01 IErMin= 5 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.869D-01-0.208D+00 0.334D+00-0.722D+00 0.151D+01 Coeff: 0.869D-01-0.208D+00 0.334D+00-0.722D+00 0.151D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=8.57D-05 DE=-1.45D-06 OVMax= 1.80D-04 Cycle 6 Pass 1 IDiag 3: E= 0.304162498161986E-01 Delta-E= -0.000000080982 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.304162498161986E-01 IErMin= 6 ErrMin= 4.20D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-01 0.652D-01-0.105D+00 0.247D+00-0.715D+00 0.154D+01 Coeff: -0.273D-01 0.652D-01-0.105D+00 0.247D+00-0.715D+00 0.154D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=2.41D-05 DE=-8.10D-08 OVMax= 4.95D-05 Cycle 7 Pass 1 IDiag 3: E= 0.304162446309419E-01 Delta-E= -0.000000005185 Rises=F Damp=F DIIS: error= 8.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.304162446309419E-01 IErMin= 7 ErrMin= 8.85D-07 ErrMax= 8.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 6.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.495D-02-0.118D-01 0.192D-01-0.501D-01 0.181D+00-0.566D+00 Coeff-Com: 0.142D+01 Coeff: 0.495D-02-0.118D-01 0.192D-01-0.501D-01 0.181D+00-0.566D+00 Coeff: 0.142D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=4.95D-06 DE=-5.19D-09 OVMax= 7.15D-06 Cycle 8 Pass 1 IDiag 3: E= 0.304162444518283E-01 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 9.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.304162444518283E-01 IErMin= 8 ErrMin= 9.36D-08 ErrMax= 9.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-13 BMatP= 2.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03 0.130D-02-0.215D-02 0.640D-02-0.281D-01 0.104D+00 Coeff-Com: -0.370D+00 0.129D+01 Coeff: -0.547D-03 0.130D-02-0.215D-02 0.640D-02-0.281D-01 0.104D+00 Coeff: -0.370D+00 0.129D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=8.48D-08 MaxDP=4.73D-07 DE=-1.79D-10 OVMax= 5.30D-07 Cycle 9 Pass 1 IDiag 3: E= 0.304162444477356E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.304162444477356E-01 IErMin= 9 ErrMin= 2.28D-08 ErrMax= 2.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-14 BMatP= 7.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.251D-03 0.431D-03-0.158D-02 0.854D-02-0.355D-01 Coeff-Com: 0.144D+00-0.667D+00 0.155D+01 Coeff: 0.106D-03-0.251D-03 0.431D-03-0.158D-02 0.854D-02-0.355D-01 Coeff: 0.144D+00-0.667D+00 0.155D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=1.58D-07 DE=-4.09D-12 OVMax= 1.84D-07 Cycle 10 Pass 1 IDiag 3: E= 0.304162444473377E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.20D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.304162444473377E-01 IErMin=10 ErrMin= 8.20D-09 ErrMax= 8.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-15 BMatP= 5.48D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-04 0.860D-04-0.151D-03 0.628D-03-0.370D-02 0.159D-01 Coeff-Com: -0.677D-01 0.335D+00-0.986D+00 0.171D+01 Coeff: -0.368D-04 0.860D-04-0.151D-03 0.628D-03-0.370D-02 0.159D-01 Coeff: -0.677D-01 0.335D+00-0.986D+00 0.171D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=7.86D-08 DE=-3.98D-13 OVMax= 7.18D-08 Cycle 11 Pass 1 IDiag 3: E= 0.304162444475082E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.39D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.304162444473377E-01 IErMin=11 ErrMin= 3.39D-09 ErrMax= 3.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-16 BMatP= 5.40D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-05-0.124D-04 0.265D-04-0.195D-03 0.147D-02-0.685D-02 Coeff-Com: 0.309D-01-0.162D+00 0.522D+00-0.116D+01 0.178D+01 Coeff: 0.559D-05-0.124D-04 0.265D-04-0.195D-03 0.147D-02-0.685D-02 Coeff: 0.309D-01-0.162D+00 0.522D+00-0.116D+01 0.178D+01 Gap= 0.411 Goal= None Shift= 0.000 RMSDP=3.48D-09 MaxDP=3.84D-08 DE= 1.71D-13 OVMax= 2.99D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.304162444475E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0006 KE=-5.057245731147D+01 PE=-2.023529105885D+02 EE= 1.159526477737D+02 Leave Link 502 at Thu Oct 1 10:36:50 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 10:36:50 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.94667051D-05 8.89368467D-02 9.74359096D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002041475 0.000465970 0.000236407 2 1 0.000446231 0.000213644 -0.000120179 3 1 0.000498265 -0.000271617 -0.000078393 4 6 0.001203900 -0.000447790 -0.000162561 5 1 0.000127079 -0.000167288 0.000123672 6 6 -0.000601490 0.000392081 -0.001068336 7 1 0.000154732 -0.000194562 0.000398605 8 1 0.000162424 0.000009415 0.000851618 9 6 0.000601489 0.000392824 0.001068550 10 1 -0.000162459 0.000009132 -0.000851717 11 1 -0.000154599 -0.000194606 -0.000398646 12 6 -0.001203938 -0.000448986 0.000162599 13 1 -0.000127025 -0.000166513 -0.000123526 14 6 0.002041068 0.000466279 -0.000237173 15 1 -0.000446077 0.000213537 0.000120328 16 1 -0.000498125 -0.000271519 0.000078751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041475 RMS 0.000625615 Leave Link 716 at Thu Oct 1 10:36:50 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132774 RMS 0.000307177 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 = .30718D-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= -5.01D-05 DEPred=-2.93D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.1222D+00 6.7548D-01 Trust test= 1.71D+00 RLast= 2.25D-01 DXMaxT set to 6.75D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00417 0.00635 0.01741 0.01753 Eigenvalues --- 0.03195 0.03195 0.03195 0.03201 0.04009 Eigenvalues --- 0.04057 0.05324 0.05567 0.09307 0.10765 Eigenvalues --- 0.12811 0.12943 0.15810 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16845 0.21846 0.22000 Eigenvalues --- 0.22139 0.24237 0.30780 0.31363 0.32235 Eigenvalues --- 0.35181 0.35371 0.35442 0.35801 0.36521 Eigenvalues --- 0.36633 0.36704 0.36800 0.36829 0.37836 Eigenvalues --- 0.62837 0.82050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.28573017D-04. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -5.01D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5523455268D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 2.47D-08 Info= 0 Equed=N FErr= 6.70D-09 BErr= 1.06D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.78D-08 Info= 0 Equed=N FErr= 3.40D-09 BErr= 7.07D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.24D-08 Info= 0 Equed=N FErr= 2.76D-09 BErr= 7.63D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.19D-06 Info= 0 Equed=N FErr= 1.21D-10 BErr= 4.80D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 5.85D-03 Info= 0 Equed=N FErr= 2.10D-14 BErr= 0.00D+00 Old DIIS coefficients: 3.86042 -2.86042 0.00000 0.00000 0.00000 Old DIIS coefficients: 0.00000 RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.12216850 RMS(Int)= 0.00656925 Iteration 2 RMS(Cart)= 0.01132518 RMS(Int)= 0.00002753 Iteration 3 RMS(Cart)= 0.00006045 RMS(Int)= 0.00000168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 ITry= 1 IFail=0 DXMaxC= 4.91D-01 DCOld= 1.00D+10 DXMaxT= 6.75D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04073 0.00001 0.00024 -0.00012 0.00012 2.04085 R2 2.04169 -0.00016 -0.00016 -0.00022 -0.00039 2.04131 R3 2.51377 0.00113 0.00072 0.00014 0.00086 2.51463 R4 2.06278 0.00020 -0.00036 0.00000 -0.00036 2.06242 R5 2.83622 -0.00001 0.00086 -0.00119 -0.00032 2.83589 R6 2.10121 -0.00030 -0.00055 -0.00031 -0.00086 2.10035 R7 2.09573 -0.00007 -0.00216 -0.00035 -0.00251 2.09321 R8 2.90496 -0.00007 0.00168 -0.00132 0.00037 2.90532 R9 2.09573 -0.00007 -0.00216 -0.00035 -0.00251 2.09321 R10 2.10120 -0.00030 -0.00055 -0.00031 -0.00086 2.10034 R11 2.83622 -0.00001 0.00086 -0.00118 -0.00032 2.83589 R12 2.06278 0.00020 -0.00036 0.00000 -0.00036 2.06242 R13 2.51377 0.00113 0.00072 0.00014 0.00086 2.51463 R14 2.04073 0.00001 0.00024 -0.00012 0.00012 2.04085 R15 2.04169 -0.00016 -0.00016 -0.00022 -0.00039 2.04131 A1 1.96046 0.00072 -0.00004 0.00187 0.00183 1.96228 A2 2.16776 -0.00032 0.00010 -0.00081 -0.00071 2.16705 A3 2.15497 -0.00040 -0.00006 -0.00106 -0.00112 2.15385 A4 2.12166 0.00017 -0.00117 0.00023 -0.00095 2.12071 A5 2.16271 -0.00029 0.00074 -0.00070 0.00003 2.16275 A6 1.99881 0.00012 0.00042 0.00047 0.00090 1.99971 A7 1.90748 -0.00004 -0.00320 -0.00105 -0.00425 1.90323 A8 1.93878 0.00014 0.00101 0.00015 0.00115 1.93993 A9 1.95297 0.00016 -0.00039 0.00070 0.00031 1.95328 A10 1.82740 0.00039 -0.00283 0.00186 -0.00097 1.82643 A11 1.92120 -0.00021 0.00272 -0.00027 0.00245 1.92365 A12 1.91198 -0.00044 0.00257 -0.00132 0.00124 1.91322 A13 1.91198 -0.00044 0.00257 -0.00132 0.00124 1.91322 A14 1.92120 -0.00021 0.00273 -0.00027 0.00245 1.92365 A15 1.95296 0.00016 -0.00039 0.00070 0.00031 1.95327 A16 1.82740 0.00039 -0.00283 0.00186 -0.00097 1.82643 A17 1.93878 0.00014 0.00101 0.00015 0.00116 1.93993 A18 1.90749 -0.00004 -0.00321 -0.00105 -0.00426 1.90323 A19 1.99881 0.00012 0.00042 0.00047 0.00089 1.99970 A20 2.16272 -0.00029 0.00074 -0.00070 0.00003 2.16275 A21 2.12166 0.00017 -0.00117 0.00023 -0.00094 2.12071 A22 2.16776 -0.00032 0.00010 -0.00081 -0.00071 2.16705 A23 2.15496 -0.00040 -0.00006 -0.00106 -0.00112 2.15385 A24 1.96046 0.00072 -0.00004 0.00187 0.00183 1.96229 D1 3.13769 0.00000 0.00094 0.00037 0.00131 3.13900 D2 -0.00637 -0.00002 -0.00157 -0.00172 -0.00329 -0.00965 D3 -0.00544 0.00004 0.00084 0.00060 0.00143 -0.00401 D4 3.13369 0.00001 -0.00167 -0.00150 -0.00317 3.13053 D5 -2.04701 -0.00012 0.11525 0.04570 0.16095 -1.88606 D6 -0.03932 0.00042 0.11050 0.04741 0.15792 0.11860 D7 2.10364 0.00007 0.11428 0.04631 0.16059 2.26424 D8 1.09228 -0.00014 0.11290 0.04374 0.15663 1.24891 D9 3.09997 0.00039 0.10815 0.04545 0.15360 -3.02961 D10 -1.04025 0.00004 0.11193 0.04435 0.15628 -0.88397 D11 -2.71152 -0.00015 0.07490 -0.00110 0.07379 -2.63773 D12 -0.71111 -0.00004 0.07447 0.00023 0.07470 -0.63642 D13 1.41356 -0.00013 0.07203 -0.00083 0.07119 1.48475 D14 1.44700 -0.00006 0.07733 -0.00005 0.07728 1.52429 D15 -2.83578 0.00005 0.07690 0.00128 0.07819 -2.75759 D16 -0.71110 -0.00004 0.07446 0.00023 0.07469 -0.63642 D17 -0.55340 -0.00017 0.07776 -0.00138 0.07638 -0.47702 D18 1.44700 -0.00006 0.07733 -0.00005 0.07729 1.52429 D19 -2.71151 -0.00015 0.07489 -0.00111 0.07378 -2.63773 D20 -1.04060 0.00004 0.11210 0.04442 0.15651 -0.88409 D21 2.10328 0.00007 0.11445 0.04638 0.16083 2.26411 D22 3.09963 0.00039 0.10832 0.04552 0.15383 -3.02972 D23 -0.03968 0.00042 0.11067 0.04748 0.15815 0.11848 D24 1.09193 -0.00014 0.11306 0.04380 0.15686 1.24879 D25 -2.04738 -0.00012 0.11541 0.04577 0.16118 -1.88619 D26 -0.00636 -0.00002 -0.00157 -0.00172 -0.00329 -0.00965 D27 3.13371 0.00001 -0.00167 -0.00150 -0.00317 3.13054 D28 3.13768 0.00000 0.00094 0.00037 0.00131 3.13899 D29 -0.00544 0.00004 0.00084 0.00060 0.00143 -0.00401 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.491218 0.001800 NO RMS Displacement 0.120035 0.001200 NO Predicted change in Energy=-8.281272D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:51 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919755 -0.191047 0.159871 2 1 0 -3.366668 0.783428 0.029457 3 1 0 -3.640266 -0.938269 0.458845 4 6 0 -1.628165 -0.451722 -0.026047 5 1 0 -1.221684 -1.453913 0.120602 6 6 0 -0.620082 0.574119 -0.454402 7 1 0 -0.324799 0.374936 -1.507239 8 1 0 -1.065797 1.587949 -0.475535 9 6 0 0.620085 0.574267 0.454266 10 1 0 1.065785 1.588110 0.475090 11 1 0 0.324809 0.375398 1.507163 12 6 0 1.628174 -0.451693 0.026211 13 1 0 1.221721 -1.453957 -0.120023 14 6 0 2.919736 -0.191036 -0.159929 15 1 0 3.366620 0.783507 -0.029927 16 1 0 3.640248 -0.938341 -0.458692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079972 0.000000 3 H 1.080214 1.795402 0.000000 4 C 1.330685 2.133323 2.126123 0.000000 5 H 2.116558 3.100799 2.495964 1.091384 0.000000 6 C 2.500261 2.796724 3.498979 1.500690 2.192138 7 H 3.135823 3.432385 4.072139 2.139172 2.607481 8 H 2.646833 2.489232 3.725954 2.162997 3.103643 9 C 3.633571 4.014773 4.520882 2.517535 2.759884 10 H 4.375990 4.526890 5.341326 3.416053 3.822574 11 H 3.558546 3.997137 4.306566 2.617053 2.767773 12 C 4.557352 5.145287 5.308520 3.256758 3.022424 13 H 4.338790 5.107009 4.923407 3.022441 2.455224 14 C 5.848241 6.364300 6.631354 4.557333 4.338769 15 H 6.364298 6.733550 7.231865 5.145259 5.106980 16 H 6.631342 7.231849 7.338103 5.308498 4.923391 6 7 8 9 10 6 C 0.000000 7 H 1.111455 0.000000 8 H 1.107682 1.756386 0.000000 9 C 1.537430 2.186330 2.175839 0.000000 10 H 2.175839 2.708347 2.333951 1.107682 0.000000 11 H 2.186332 3.083604 2.708350 1.111454 1.756385 12 C 2.517526 2.617038 3.416046 1.500690 2.163000 13 H 2.759916 2.767840 3.822606 2.192137 3.103650 14 C 3.633522 3.558451 4.375941 2.500264 2.646836 15 H 4.014700 3.996993 4.526811 2.796727 2.489231 16 H 4.520836 4.306477 5.341281 3.498980 3.725958 11 12 13 14 15 11 H 0.000000 12 C 2.139173 0.000000 13 H 2.607437 1.091385 0.000000 14 C 3.135872 1.330685 2.116558 0.000000 15 H 3.432465 2.133323 3.100800 1.079972 0.000000 16 H 4.072178 2.126123 2.495963 1.080214 1.795403 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= 4.45D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922284 -0.188567 0.103817 2 1 0 -3.366606 0.785932 -0.034996 3 1 0 -3.648403 -0.935827 0.388802 4 6 0 -1.627368 -0.449227 -0.057331 5 1 0 -1.223782 -1.451444 0.096935 6 6 0 -0.611246 0.576669 -0.466115 7 1 0 -0.295824 0.377643 -1.513125 8 1 0 -1.056466 1.590506 -0.495639 9 6 0 0.611263 0.576666 0.466174 10 1 0 1.056489 1.590501 0.495698 11 1 0 0.295844 0.377640 1.513184 12 6 0 1.627370 -0.449239 0.057378 13 1 0 1.223789 -1.451477 -0.096778 14 6 0 2.922266 -0.188567 -0.103914 15 1 0 3.366582 0.785952 0.034784 16 1 0 3.648371 -0.935834 -0.388916 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5484674 1.4708827 1.4080673 Leave Link 202 at Thu Oct 1 10:36:51 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.634564731 ECS= 2.827789867 EG= 0.286810204 EHC= 0.000483175 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.749647976 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 136.7485915137 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:51 2020, MaxMem= 8126464000 cpu: 1.2 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 10:36:51 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:51 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000002 -0.001158 0.000000 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:51 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.624912137750755E-01 DIIS: error= 1.03D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.624912137750755E-01 IErMin= 1 ErrMin= 1.03D-02 ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-03 BMatP= 4.90D-03 IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-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=4.67D-03 MaxDP=3.12D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.392960089243672E-01 Delta-E= -0.023195204851 Rises=F Damp=F DIIS: error= 5.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.392960089243672E-01 IErMin= 2 ErrMin= 5.19D-03 ErrMax= 5.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-03 BMatP= 4.90D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.19D-02 Coeff-Com: -0.889D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.843D+00 0.184D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.57D-03 MaxDP=3.05D-02 DE=-2.32D-02 OVMax= 4.51D-02 Cycle 3 Pass 1 IDiag 3: E= 0.306431726220637E-01 Delta-E= -0.008652836302 Rises=F Damp=F DIIS: error= 8.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.306431726220637E-01 IErMin= 3 ErrMin= 8.37D-04 ErrMax= 8.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 1.22D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.37D-03 Coeff-Com: 0.517D+00-0.121D+01 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.512D+00-0.120D+01 0.169D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=9.57D-04 MaxDP=6.20D-03 DE=-8.65D-03 OVMax= 1.20D-02 Cycle 4 Pass 1 IDiag 3: E= 0.303338527988330E-01 Delta-E= -0.000309319823 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.303338527988330E-01 IErMin= 4 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 3.96D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: -0.209D+00 0.496D+00-0.787D+00 0.150D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.209D+00 0.496D+00-0.786D+00 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=8.63D-04 DE=-3.09D-04 OVMax= 2.06D-03 Cycle 5 Pass 1 IDiag 3: E= 0.303251064625272E-01 Delta-E= -0.000008746336 Rises=F Damp=F DIIS: error= 3.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.303251064625272E-01 IErMin= 5 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-08 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.509D-01-0.121D+00 0.202D+00-0.593D+00 0.146D+01 Coeff: 0.509D-01-0.121D+00 0.202D+00-0.593D+00 0.146D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.03D-05 MaxDP=2.37D-04 DE=-8.75D-06 OVMax= 5.06D-04 Cycle 6 Pass 1 IDiag 3: E= 0.303244678188719E-01 Delta-E= -0.000000638644 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.303244678188719E-01 IErMin= 6 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-09 BMatP= 8.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.802D-02 0.189D-01-0.346D-01 0.153D+00-0.630D+00 0.150D+01 Coeff: -0.802D-02 0.189D-01-0.346D-01 0.153D+00-0.630D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=6.46D-05 DE=-6.39D-07 OVMax= 1.48D-04 Cycle 7 Pass 1 IDiag 3: E= 0.303244261050679E-01 Delta-E= -0.000000041714 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.303244261050679E-01 IErMin= 7 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 5.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.936D-03 0.333D-02-0.382D-01 0.215D+00-0.685D+00 Coeff-Com: 0.151D+01 Coeff: 0.408D-03-0.936D-03 0.333D-02-0.382D-01 0.215D+00-0.685D+00 Coeff: 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.97D-06 MaxDP=1.42D-05 DE=-4.17D-08 OVMax= 2.11D-05 Cycle 8 Pass 1 IDiag 3: E= 0.303244246113366E-01 Delta-E= -0.000000001494 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.303244246113366E-01 IErMin= 8 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04 0.962D-04-0.637D-03 0.957D-02-0.553D-01 0.181D+00 Coeff-Com: -0.473D+00 0.134D+01 Coeff: -0.448D-04 0.962D-04-0.637D-03 0.957D-02-0.553D-01 0.181D+00 Coeff: -0.473D+00 0.134D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.10D-07 MaxDP=1.15D-06 DE=-1.49D-09 OVMax= 1.44D-06 Cycle 9 Pass 1 IDiag 3: E= 0.303244245878602E-01 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 4.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.303244245878602E-01 IErMin= 9 ErrMin= 4.05D-08 ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 4.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.299D-05-0.379D-05 0.180D-03-0.330D-02 0.194D-01-0.642D-01 Coeff-Com: 0.173D+00-0.576D+00 0.145D+01 Coeff: 0.299D-05-0.379D-05 0.180D-03-0.330D-02 0.194D-01-0.642D-01 Coeff: 0.173D+00-0.576D+00 0.145D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.22D-08 MaxDP=2.08D-07 DE=-2.35D-11 OVMax= 3.02D-07 Cycle 10 Pass 1 IDiag 3: E= 0.303244245869507E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.24D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.303244245869507E-01 IErMin=10 ErrMin= 1.24D-08 ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 1.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-05-0.521D-05-0.619D-04 0.131D-02-0.776D-02 0.258D-01 Coeff-Com: -0.699D-01 0.243D+00-0.780D+00 0.159D+01 Coeff: 0.161D-05-0.521D-05-0.619D-04 0.131D-02-0.776D-02 0.258D-01 Coeff: -0.699D-01 0.243D+00-0.780D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=9.44D-08 DE=-9.09D-13 OVMax= 1.13D-07 Cycle 11 Pass 1 IDiag 3: E= 0.303244245867234E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.20D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.303244245867234E-01 IErMin=11 ErrMin= 4.20D-09 ErrMax= 4.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 1.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-06 0.204D-05 0.363D-04-0.736D-03 0.436D-02-0.145D-01 Coeff-Com: 0.393D-01-0.138D+00 0.462D+00-0.112D+01 0.177D+01 Coeff: -0.541D-06 0.204D-05 0.363D-04-0.736D-03 0.436D-02-0.145D-01 Coeff: 0.393D-01-0.138D+00 0.462D+00-0.112D+01 0.177D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=4.50D-08 DE=-2.27D-13 OVMax= 3.20D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.303244245867E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0006 KE=-5.058022124543D+01 PE=-2.018257965661D+02 EE= 1.156877507224D+02 Leave Link 502 at Thu Oct 1 10:36:51 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 10:36:51 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:51 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:51 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.47655213D-06 7.99174229D-02 2.31315248D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001378770 0.000498914 -0.000056250 2 1 0.000389648 0.000100266 -0.000050804 3 1 0.000380396 -0.000232194 -0.000010883 4 6 0.000518858 -0.000309974 -0.000179004 5 1 0.000143858 -0.000326837 0.000132782 6 6 -0.000550952 -0.000162955 -0.000282530 7 1 0.000305924 -0.000096935 -0.000018203 8 1 -0.000119549 0.000530000 0.000816295 9 6 0.000550600 -0.000163303 0.000282649 10 1 0.000119695 0.000529560 -0.000816536 11 1 -0.000306102 -0.000096806 0.000018270 12 6 -0.000518437 -0.000310506 0.000178724 13 1 -0.000143678 -0.000326377 -0.000132461 14 6 0.001378460 0.000499137 0.000055951 15 1 -0.000389624 0.000100144 0.000050848 16 1 -0.000380327 -0.000232133 0.000011153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378770 RMS 0.000434585 Leave Link 716 at Thu Oct 1 10:36:51 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699395 RMS 0.000299868 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 = .29987D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -9.18D-05 DEPred=-8.28D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 1.1360D+00 1.7747D+00 Trust test= 1.11D+00 RLast= 5.92D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00371 0.00635 0.01739 0.01751 Eigenvalues --- 0.03195 0.03195 0.03197 0.03201 0.04003 Eigenvalues --- 0.04050 0.05315 0.05375 0.09319 0.10534 Eigenvalues --- 0.12816 0.12943 0.15279 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16412 0.21843 0.22000 Eigenvalues --- 0.22249 0.23809 0.30746 0.31363 0.32353 Eigenvalues --- 0.35371 0.35418 0.35442 0.36024 0.36521 Eigenvalues --- 0.36633 0.36730 0.36797 0.36800 0.37935 Eigenvalues --- 0.62837 0.80673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-7.32046478D-05. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -9.18D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1911172762D-01 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 1.01D-08 Info= 0 Equed=N FErr= 2.05D-08 BErr= 6.50D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.78D-08 Info= 0 Equed=N FErr= 1.17D-08 BErr= 8.10D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.14D-08 Info= 0 Equed=N FErr= 9.71D-09 BErr= 8.02D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.66D-07 Info= 0 Equed=N FErr= 5.11D-10 BErr= 7.88D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 9.51D-07 Info= 0 Equed=N FErr= 1.55D-10 BErr= 6.64D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 5.27D-02 Info= 0 Equed=N FErr= 1.52D-15 BErr= 7.13D-17 RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.22563 -0.22563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03049983 RMS(Int)= 0.00034065 Iteration 2 RMS(Cart)= 0.00053594 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000054 ITry= 1 IFail=0 DXMaxC= 9.32D-02 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04085 -0.00006 0.00003 -0.00011 -0.00009 2.04077 R2 2.04131 -0.00010 -0.00009 -0.00019 -0.00028 2.04103 R3 2.51463 0.00065 0.00019 0.00080 0.00099 2.51562 R4 2.06242 0.00037 -0.00008 0.00020 0.00012 2.06253 R5 2.83589 0.00010 -0.00007 0.00106 0.00099 2.83688 R6 2.10035 0.00012 -0.00019 -0.00031 -0.00051 2.09984 R7 2.09321 0.00052 -0.00057 0.00018 -0.00038 2.09283 R8 2.90532 0.00004 0.00008 0.00184 0.00192 2.90724 R9 2.09321 0.00052 -0.00057 0.00018 -0.00038 2.09283 R10 2.10034 0.00012 -0.00019 -0.00031 -0.00051 2.09984 R11 2.83589 0.00010 -0.00007 0.00106 0.00099 2.83688 R12 2.06242 0.00037 -0.00008 0.00020 0.00012 2.06253 R13 2.51463 0.00065 0.00019 0.00080 0.00099 2.51562 R14 2.04085 -0.00006 0.00003 -0.00011 -0.00009 2.04077 R15 2.04131 -0.00010 -0.00009 -0.00019 -0.00028 2.04103 A1 1.96228 0.00057 0.00041 0.00218 0.00259 1.96488 A2 2.16705 -0.00025 -0.00016 -0.00107 -0.00123 2.16582 A3 2.15385 -0.00032 -0.00025 -0.00111 -0.00136 2.15249 A4 2.12071 0.00021 -0.00021 -0.00021 -0.00043 2.12028 A5 2.16275 -0.00043 0.00001 -0.00080 -0.00079 2.16195 A6 1.99971 0.00023 0.00020 0.00101 0.00121 2.00092 A7 1.90323 -0.00017 -0.00096 -0.00029 -0.00125 1.90198 A8 1.93993 -0.00006 0.00026 -0.00105 -0.00079 1.93914 A9 1.95328 0.00070 0.00007 0.00221 0.00228 1.95556 A10 1.82643 0.00042 -0.00022 0.00209 0.00187 1.82829 A11 1.92365 -0.00035 0.00055 -0.00102 -0.00047 1.92317 A12 1.91322 -0.00058 0.00028 -0.00197 -0.00169 1.91153 A13 1.91322 -0.00058 0.00028 -0.00197 -0.00169 1.91153 A14 1.92365 -0.00035 0.00055 -0.00103 -0.00047 1.92318 A15 1.95327 0.00070 0.00007 0.00221 0.00228 1.95555 A16 1.82643 0.00042 -0.00022 0.00209 0.00186 1.82829 A17 1.93993 -0.00006 0.00026 -0.00105 -0.00079 1.93915 A18 1.90323 -0.00017 -0.00096 -0.00029 -0.00125 1.90198 A19 1.99970 0.00023 0.00020 0.00101 0.00121 2.00092 A20 2.16275 -0.00043 0.00001 -0.00080 -0.00080 2.16195 A21 2.12071 0.00021 -0.00021 -0.00021 -0.00043 2.12028 A22 2.16705 -0.00025 -0.00016 -0.00107 -0.00123 2.16582 A23 2.15385 -0.00032 -0.00025 -0.00111 -0.00136 2.15249 A24 1.96229 0.00057 0.00041 0.00218 0.00259 1.96488 D1 3.13900 -0.00002 0.00030 -0.00003 0.00026 3.13926 D2 -0.00965 -0.00005 -0.00074 -0.00094 -0.00168 -0.01133 D3 -0.00401 0.00002 0.00032 0.00065 0.00097 -0.00303 D4 3.13053 -0.00000 -0.00071 -0.00025 -0.00097 3.12956 D5 -1.88606 -0.00008 0.03631 0.01236 0.04868 -1.83739 D6 0.11860 0.00030 0.03563 0.01413 0.04976 0.16836 D7 2.26424 0.00001 0.03623 0.01240 0.04863 2.31287 D8 1.24891 -0.00011 0.03534 0.01151 0.04685 1.29576 D9 -3.02961 0.00027 0.03466 0.01328 0.04793 -2.98167 D10 -0.88397 -0.00001 0.03526 0.01155 0.04681 -0.83717 D11 -2.63773 -0.00013 0.01665 -0.03440 -0.01775 -2.65547 D12 -0.63642 -0.00015 0.01685 -0.03358 -0.01673 -0.65315 D13 1.48475 -0.00013 0.01606 -0.03317 -0.01710 1.46765 D14 1.52429 -0.00015 0.01744 -0.03481 -0.01737 1.50691 D15 -2.75759 -0.00017 0.01764 -0.03400 -0.01636 -2.77394 D16 -0.63642 -0.00015 0.01685 -0.03358 -0.01673 -0.65315 D17 -0.47702 -0.00014 0.01723 -0.03562 -0.01839 -0.49541 D18 1.52429 -0.00015 0.01744 -0.03481 -0.01737 1.50691 D19 -2.63773 -0.00013 0.01665 -0.03439 -0.01775 -2.65547 D20 -0.88409 -0.00001 0.03531 0.01156 0.04687 -0.83722 D21 2.26411 0.00001 0.03629 0.01241 0.04870 2.31281 D22 -3.02972 0.00027 0.03471 0.01329 0.04800 -2.98173 D23 0.11848 0.00030 0.03568 0.01414 0.04983 0.16831 D24 1.24879 -0.00011 0.03539 0.01152 0.04691 1.29571 D25 -1.88619 -0.00008 0.03637 0.01238 0.04875 -1.83745 D26 -0.00965 -0.00005 -0.00074 -0.00094 -0.00168 -0.01133 D27 3.13054 -0.00001 -0.00072 -0.00026 -0.00097 3.12956 D28 3.13899 -0.00002 0.00030 -0.00003 0.00027 3.13926 D29 -0.00401 0.00002 0.00032 0.00065 0.00098 -0.00303 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.093189 0.001800 NO RMS Displacement 0.030543 0.001200 NO Predicted change in Energy=-3.761089D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:51 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925480 -0.204865 0.150338 2 1 0 -3.384765 0.759162 -0.010757 3 1 0 -3.637534 -0.957818 0.454613 4 6 0 -1.626156 -0.448017 -0.006995 5 1 0 -1.206359 -1.439861 0.169835 6 6 0 -0.628476 0.585243 -0.443626 7 1 0 -0.350589 0.394447 -1.502450 8 1 0 -1.078427 1.597189 -0.448086 9 6 0 0.628469 0.585392 0.443449 10 1 0 1.078402 1.597347 0.447594 11 1 0 0.350589 0.394919 1.502333 12 6 0 1.626162 -0.447989 0.007133 13 1 0 1.206385 -1.439907 -0.169337 14 6 0 2.925472 -0.204854 -0.150342 15 1 0 3.384736 0.759242 0.010400 16 1 0 3.637533 -0.957892 -0.454392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079927 0.000000 3 H 1.080067 1.796798 0.000000 4 C 1.331210 2.133073 2.125705 0.000000 5 H 2.116831 3.100608 2.494810 1.091446 0.000000 6 C 2.500658 2.795488 3.498900 1.501213 2.193474 7 H 3.117843 3.400645 4.057429 2.138505 2.625560 8 H 2.648984 2.492537 3.727192 2.162738 3.101913 9 C 3.652530 4.042591 4.536564 2.520748 2.746472 10 H 4.400841 4.564263 5.363672 3.421228 3.810763 11 H 3.594477 4.046602 4.339672 2.626050 2.750647 12 C 4.560380 5.154311 5.307228 3.252349 3.005571 13 H 4.324331 5.093105 4.907676 3.005577 2.436467 14 C 5.858673 6.384974 6.633700 4.560372 4.324324 15 H 6.384975 6.769534 7.242783 5.154301 5.093096 16 H 6.633694 7.242773 7.331637 5.307218 4.907672 6 7 8 9 10 6 C 0.000000 7 H 1.111185 0.000000 8 H 1.107480 1.757276 0.000000 9 C 1.538445 2.186673 2.175330 0.000000 10 H 2.175330 2.700307 2.335413 1.107479 0.000000 11 H 2.186675 3.085511 2.700310 1.111185 1.757276 12 C 2.520743 2.626040 3.421225 1.501213 2.162741 13 H 2.746485 2.750676 3.810777 2.193474 3.101918 14 C 3.652508 3.594431 4.400820 2.500659 2.648985 15 H 4.042559 4.046535 4.564229 2.795490 2.492536 16 H 4.536542 4.339628 5.363651 3.498901 3.727194 11 12 13 14 15 11 H 0.000000 12 C 2.138505 0.000000 13 H 2.625539 1.091446 0.000000 14 C 3.117865 1.331210 2.116831 0.000000 15 H 3.400682 2.133073 3.100609 1.079927 0.000000 16 H 4.057446 2.125705 2.494810 1.080067 1.796799 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= 1.14D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.927748 -0.202604 0.096538 2 1 0 -3.383989 0.761452 -0.072821 3 1 0 -3.645279 -0.955598 0.387562 4 6 0 -1.625755 -0.445746 -0.036932 5 1 0 -1.209284 -1.437621 0.147430 6 6 0 -0.620213 0.587572 -0.454998 7 1 0 -0.322919 0.396936 -1.508567 8 1 0 -1.069999 1.599523 -0.467569 9 6 0 0.620220 0.587572 0.455024 10 1 0 1.070008 1.599522 0.467591 11 1 0 0.322930 0.396939 1.508594 12 6 0 1.625755 -0.445752 0.036955 13 1 0 1.209285 -1.437638 -0.147352 14 6 0 2.927741 -0.202605 -0.096583 15 1 0 3.383980 0.761462 0.072720 16 1 0 3.645263 -0.955603 -0.387613 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5519486 1.4677238 1.4022631 Leave Link 202 at Thu Oct 1 10:36:52 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= 101.584371101 ECS= 2.826343779 EG= 0.286637795 EHC= 0.000482745 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.697835419 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 136.6967789566 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:52 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:52 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:52 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000717 -0.000000 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.322275210995429E-01 DIIS: error= 2.35D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.322275210995429E-01 IErMin= 1 ErrMin= 2.35D-03 ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-04 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-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=7.81D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.307732836223238E-01 Delta-E= -0.001454237477 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.307732836223238E-01 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-05 BMatP= 3.27D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: -0.820D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.810D+00 0.181D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=7.51D-03 DE=-1.45D-03 OVMax= 1.01D-02 Cycle 3 Pass 1 IDiag 3: E= 0.302759441329101E-01 Delta-E= -0.000497339489 Rises=F Damp=F DIIS: error= 1.84D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.302759441329101E-01 IErMin= 3 ErrMin= 1.84D-04 ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 7.51D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 Coeff-Com: 0.476D+00-0.115D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.475D+00-0.114D+01 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.17D-04 MaxDP=1.36D-03 DE=-4.97D-04 OVMax= 2.66D-03 Cycle 4 Pass 1 IDiag 3: E= 0.302592122071417E-01 Delta-E= -0.000016731926 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.302592122071417E-01 IErMin= 4 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D+00 0.578D+00-0.936D+00 0.160D+01 Coeff: -0.238D+00 0.578D+00-0.936D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.67D-05 MaxDP=2.20D-04 DE=-1.67D-05 OVMax= 4.88D-04 Cycle 5 Pass 1 IDiag 3: E= 0.302586911909088E-01 Delta-E= -0.000000521016 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.302586911909088E-01 IErMin= 5 ErrMin= 8.44D-06 ErrMax= 8.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 7.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D+00-0.272D+00 0.449D+00-0.889D+00 0.160D+01 Coeff: 0.112D+00-0.272D+00 0.449D+00-0.889D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.57D-06 MaxDP=5.15D-05 DE=-5.21D-07 OVMax= 1.10D-04 Cycle 6 Pass 1 IDiag 3: E= 0.302586634803390E-01 Delta-E= -0.000000027711 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.302586634803390E-01 IErMin= 6 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 3.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.473D-01 0.115D+00-0.190D+00 0.387D+00-0.838D+00 0.157D+01 Coeff: -0.473D-01 0.115D+00-0.190D+00 0.387D+00-0.838D+00 0.157D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.35D-05 DE=-2.77D-08 OVMax= 2.88D-05 Cycle 7 Pass 1 IDiag 3: E= 0.302586618903433E-01 Delta-E= -0.000000001590 Rises=F Damp=F DIIS: error= 5.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.302586618903433E-01 IErMin= 7 ErrMin= 5.45D-07 ErrMax= 5.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-12 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-02-0.197D-01 0.327D-01-0.675D-01 0.161D+00-0.480D+00 Coeff-Com: 0.137D+01 Coeff: 0.810D-02-0.197D-01 0.327D-01-0.675D-01 0.161D+00-0.480D+00 Coeff: 0.137D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=3.02D-06 DE=-1.59D-09 OVMax= 4.57D-06 Cycle 8 Pass 1 IDiag 3: E= 0.302586618318230E-01 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 5.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.302586618318230E-01 IErMin= 8 ErrMin= 5.74D-08 ErrMax= 5.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-13 BMatP= 9.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.789D-03 0.193D-02-0.320D-02 0.675D-02-0.182D-01 0.849D-01 Coeff-Com: -0.390D+00 0.132D+01 Coeff: -0.789D-03 0.193D-02-0.320D-02 0.675D-02-0.182D-01 0.849D-01 Coeff: -0.390D+00 0.132D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.36D-08 MaxDP=3.43D-07 DE=-5.85D-11 OVMax= 4.59D-07 Cycle 9 Pass 1 IDiag 3: E= 0.302586618300040E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.302586618300040E-01 IErMin= 9 ErrMin= 1.42D-08 ErrMax= 1.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 2.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D-04-0.158D-03 0.271D-03-0.645D-03 0.271D-02-0.243D-01 Coeff-Com: 0.143D+00-0.634D+00 0.151D+01 Coeff: 0.644D-04-0.158D-03 0.271D-03-0.645D-03 0.271D-02-0.243D-01 Coeff: 0.143D+00-0.634D+00 0.151D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=9.47D-08 DE=-1.82D-12 OVMax= 9.66D-08 Cycle 10 Pass 1 IDiag 3: E= 0.302586618299472E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.96D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.302586618299472E-01 IErMin=10 ErrMin= 4.96D-09 ErrMax= 4.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 1.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-04 0.394D-04-0.696D-04 0.192D-03-0.106D-02 0.112D-01 Coeff-Com: -0.677D-01 0.311D+00-0.918D+00 0.166D+01 Coeff: -0.159D-04 0.394D-04-0.696D-04 0.192D-03-0.106D-02 0.112D-01 Coeff: -0.677D-01 0.311D+00-0.918D+00 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=5.17D-08 DE=-5.68D-14 OVMax= 3.87D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.302586618299E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0006 KE=-5.058078407915D+01 PE=-2.017217931832D+02 EE= 1.156360569675D+02 Leave Link 502 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.23902346D-06 8.42074479D-02 1.30319059D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524824 0.000394247 -0.000141533 2 1 0.000262209 0.000027904 -0.000012904 3 1 0.000250003 -0.000153016 -0.000019488 4 6 0.000260454 0.000052020 -0.000180100 5 1 0.000143650 -0.000234364 0.000118947 6 6 -0.000207459 -0.000602022 0.000404639 7 1 0.000347002 -0.000066897 -0.000114781 8 1 -0.000169037 0.000582382 0.000707706 9 6 0.000207311 -0.000602651 -0.000404564 10 1 0.000169214 0.000582150 -0.000707910 11 1 -0.000347228 -0.000066794 0.000114885 12 6 -0.000260277 0.000051802 0.000179985 13 1 -0.000143572 -0.000234025 -0.000118788 14 6 0.000524721 0.000394395 0.000141393 15 1 -0.000262197 0.000027834 0.000012873 16 1 -0.000249970 -0.000152964 0.000019642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707910 RMS 0.000314620 Leave Link 716 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735412 RMS 0.000266471 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 = .26647D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -6.58D-05 DEPred=-3.76D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.9105D+00 5.2469D-01 Trust test= 1.75D+00 RLast= 1.75D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00108 0.00635 0.01738 0.01748 Eigenvalues --- 0.03195 0.03195 0.03196 0.03207 0.03996 Eigenvalues --- 0.04000 0.05198 0.05317 0.09334 0.09957 Eigenvalues --- 0.12826 0.12947 0.15317 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16282 0.21664 0.21850 Eigenvalues --- 0.22000 0.22320 0.31363 0.31876 0.34752 Eigenvalues --- 0.35351 0.35371 0.35442 0.36489 0.36521 Eigenvalues --- 0.36633 0.36728 0.36800 0.36948 0.37838 Eigenvalues --- 0.62837 0.84009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.39477316D-04. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -6.58D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5841635804D-01 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 2.40D-09 Info= 0 Equed=N FErr= 9.11D-08 BErr= 4.76D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 8.37D-09 Info= 0 Equed=N FErr= 3.00D-08 BErr= 3.74D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.01D-08 Info= 0 Equed=N FErr= 2.55D-08 BErr= 5.50D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.92D-08 Info= 0 Equed=N FErr= 4.13D-09 BErr= 6.14D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 4.88D-07 Info= 0 Equed=N FErr= 5.01D-10 BErr= 7.74D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 7.13D-04 Info= 0 Equed=N FErr= 1.67D-13 BErr= 3.25D-17 Old DIIS coefficients: 6.61832 -6.19450 0.57618 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.75974 -2.00000 0.24026 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09795942 RMS(Int)= 0.00247890 Iteration 2 RMS(Cart)= 0.00427579 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 ITry= 1 IFail=0 DXMaxC= 2.25D-01 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04077 -0.00008 -0.00018 -0.00040 -0.00058 2.04019 R2 2.04103 -0.00006 -0.00040 -0.00043 -0.00083 2.04020 R3 2.51562 0.00004 0.00154 -0.00003 0.00151 2.51713 R4 2.06253 0.00029 0.00029 0.00027 0.00056 2.06309 R5 2.83688 -0.00039 0.00182 -0.00330 -0.00149 2.83539 R6 2.09984 0.00021 -0.00069 0.00007 -0.00061 2.09922 R7 2.09283 0.00060 -0.00007 0.00128 0.00121 2.09404 R8 2.90724 -0.00074 0.00329 -0.00534 -0.00205 2.90519 R9 2.09283 0.00060 -0.00007 0.00128 0.00121 2.09404 R10 2.09984 0.00021 -0.00069 0.00007 -0.00061 2.09922 R11 2.83688 -0.00039 0.00182 -0.00330 -0.00149 2.83539 R12 2.06253 0.00029 0.00029 0.00027 0.00056 2.06309 R13 2.51562 0.00004 0.00154 -0.00003 0.00151 2.51713 R14 2.04077 -0.00008 -0.00018 -0.00040 -0.00058 2.04019 R15 2.04103 -0.00006 -0.00040 -0.00043 -0.00083 2.04020 A1 1.96488 0.00036 0.00413 0.00371 0.00784 1.97272 A2 2.16582 -0.00014 -0.00200 -0.00149 -0.00349 2.16233 A3 2.15249 -0.00022 -0.00212 -0.00223 -0.00435 2.14814 A4 2.12028 0.00024 -0.00052 0.00089 0.00036 2.12064 A5 2.16195 -0.00044 -0.00141 -0.00331 -0.00472 2.15723 A6 2.00092 0.00020 0.00191 0.00240 0.00432 2.00523 A7 1.90198 -0.00008 -0.00118 -0.00029 -0.00146 1.90052 A8 1.93914 -0.00005 -0.00166 -0.00220 -0.00385 1.93530 A9 1.95556 0.00056 0.00394 0.00413 0.00807 1.96363 A10 1.82829 0.00036 0.00352 0.00604 0.00955 1.83784 A11 1.92317 -0.00034 -0.00142 -0.00316 -0.00458 1.91859 A12 1.91153 -0.00047 -0.00328 -0.00446 -0.00773 1.90379 A13 1.91153 -0.00047 -0.00328 -0.00446 -0.00773 1.90379 A14 1.92318 -0.00034 -0.00142 -0.00316 -0.00458 1.91859 A15 1.95555 0.00056 0.00394 0.00413 0.00809 1.96364 A16 1.82829 0.00036 0.00352 0.00604 0.00955 1.83784 A17 1.93915 -0.00005 -0.00166 -0.00221 -0.00385 1.93529 A18 1.90198 -0.00008 -0.00118 -0.00030 -0.00147 1.90052 A19 2.00092 0.00020 0.00192 0.00241 0.00432 2.00524 A20 2.16195 -0.00044 -0.00141 -0.00332 -0.00473 2.15722 A21 2.12028 0.00024 -0.00052 0.00089 0.00036 2.12064 A22 2.16582 -0.00014 -0.00200 -0.00148 -0.00349 2.16233 A23 2.15249 -0.00022 -0.00212 -0.00223 -0.00435 2.14814 A24 1.96488 0.00036 0.00413 0.00371 0.00784 1.97272 D1 3.13926 -0.00002 0.00015 0.00027 0.00041 3.13967 D2 -0.01133 -0.00004 -0.00216 -0.00281 -0.00497 -0.01630 D3 -0.00303 -0.00000 0.00137 -0.00025 0.00111 -0.00192 D4 3.12956 -0.00002 -0.00094 -0.00333 -0.00427 3.12529 D5 -1.83739 -0.00010 0.04699 0.07339 0.12038 -1.71701 D6 0.16836 0.00026 0.04962 0.07928 0.12891 0.29727 D7 2.31287 0.00002 0.04700 0.07486 0.12186 2.43473 D8 1.29576 -0.00012 0.04481 0.07049 0.11530 1.41106 D9 -2.98167 0.00024 0.04745 0.07639 0.12383 -2.85784 D10 -0.83717 -0.00000 0.04482 0.07196 0.11678 -0.72039 D11 -2.65547 -0.00011 -0.04896 -0.07372 -0.12269 -2.77816 D12 -0.65315 -0.00013 -0.04739 -0.07076 -0.11814 -0.77128 D13 1.46765 -0.00010 -0.04720 -0.07054 -0.11774 1.34991 D14 1.50691 -0.00015 -0.04914 -0.07394 -0.12308 1.38383 D15 -2.77394 -0.00017 -0.04757 -0.07097 -0.11853 -2.89247 D16 -0.65315 -0.00013 -0.04738 -0.07076 -0.11813 -0.77128 D17 -0.49541 -0.00013 -0.05071 -0.07691 -0.12763 -0.62305 D18 1.50691 -0.00015 -0.04914 -0.07394 -0.12308 1.38383 D19 -2.65547 -0.00011 -0.04896 -0.07372 -0.12269 -2.77816 D20 -0.83722 -0.00000 0.04487 0.07205 0.11692 -0.72030 D21 2.31281 0.00002 0.04706 0.07494 0.12201 2.43482 D22 -2.98173 0.00024 0.04750 0.07647 0.12397 -2.85776 D23 0.16831 0.00026 0.04969 0.07937 0.12905 0.29736 D24 1.29571 -0.00012 0.04487 0.07058 0.11545 1.41115 D25 -1.83745 -0.00010 0.04705 0.07347 0.12053 -1.71692 D26 -0.01133 -0.00004 -0.00217 -0.00282 -0.00498 -0.01631 D27 3.12956 -0.00002 -0.00095 -0.00333 -0.00428 3.12529 D28 3.13926 -0.00002 0.00015 0.00026 0.00041 3.13967 D29 -0.00303 -0.00000 0.00137 -0.00025 0.00112 -0.00192 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.224559 0.001800 NO RMS Displacement 0.096939 0.001200 NO Predicted change in Energy=-1.545935D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915092 -0.269602 0.121936 2 1 0 -3.418568 0.663865 -0.079882 3 1 0 -3.590432 -1.058472 0.417232 4 6 0 -1.598006 -0.440323 0.020032 5 1 0 -1.129071 -1.402378 0.235556 6 6 0 -0.651172 0.641821 -0.408629 7 1 0 -0.421211 0.511900 -1.487632 8 1 0 -1.128604 1.638669 -0.329364 9 6 0 0.651144 0.641967 0.408351 10 1 0 1.128554 1.638799 0.328762 11 1 0 0.421185 0.512391 1.487396 12 6 0 1.598009 -0.440292 -0.019950 13 1 0 1.129095 -1.402409 -0.235244 14 6 0 2.915102 -0.269593 -0.121806 15 1 0 3.418559 0.663933 0.079791 16 1 0 3.590468 -1.058539 -0.416839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079620 0.000000 3 H 1.079629 1.800863 0.000000 4 C 1.332008 2.131587 2.123591 0.000000 5 H 2.118009 3.100107 2.491902 1.091742 0.000000 6 C 2.497504 2.786942 3.494609 1.500426 2.195930 7 H 3.069349 3.314967 4.017280 2.136498 2.671124 8 H 2.652680 2.501284 3.727275 2.159774 3.093073 9 C 3.692023 4.098953 4.569742 2.526028 2.716315 10 H 4.476142 4.668384 5.436169 3.442701 3.788710 11 H 3.688732 4.150062 4.439137 2.671695 2.763465 12 C 4.518557 5.137004 5.243396 3.196265 2.903078 13 H 4.215007 4.997487 4.776814 2.903077 2.306723 14 C 5.835288 6.402225 6.575323 4.518563 4.215003 15 H 6.402219 6.838992 7.225407 5.137010 4.997484 16 H 6.575334 7.225428 7.229177 5.243406 4.776808 6 7 8 9 10 6 C 0.000000 7 H 1.110860 0.000000 8 H 1.108120 1.763972 0.000000 9 C 1.537362 2.182112 2.169134 0.000000 10 H 2.169133 2.640258 2.351147 1.108120 0.000000 11 H 2.182112 3.091994 2.640259 1.110860 1.763972 12 C 2.526036 2.671706 3.442708 1.500426 2.159771 13 H 2.716300 2.763422 3.788696 2.195933 3.093065 14 C 3.692053 3.688793 4.476170 2.497501 2.652683 15 H 4.098994 4.150152 4.668426 2.786937 2.501294 16 H 4.569770 4.439193 5.436195 3.494607 3.727274 11 12 13 14 15 11 H 0.000000 12 C 2.136496 0.000000 13 H 2.671158 1.091742 0.000000 14 C 3.069308 1.332009 2.118009 0.000000 15 H 3.314900 2.131587 3.100106 1.079620 0.000000 16 H 4.017248 2.123591 2.491902 1.079629 1.800862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 7.35D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.916446 -0.267242 0.083471 2 1 0 -3.417212 0.666264 -0.124807 3 1 0 -3.595624 -1.056157 0.369706 4 6 0 -1.598132 -0.437956 -0.001093 5 1 0 -1.132084 -1.400052 0.220430 6 6 0 -0.645723 0.644251 -0.417053 7 1 0 -0.401561 0.514511 -1.492954 8 1 0 -1.124152 1.641090 -0.343919 9 6 0 0.645712 0.644248 0.417020 10 1 0 1.124135 1.641090 0.343900 11 1 0 0.401549 0.514492 1.492919 12 6 0 1.598133 -0.437946 0.001054 13 1 0 1.132091 -1.400022 -0.220565 14 6 0 2.916455 -0.267241 -0.083404 15 1 0 3.417217 0.666247 0.124969 16 1 0 3.595646 -1.056143 -0.369644 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0235448 1.4865425 1.4045290 Leave Link 202 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.659134990 ECS= 2.826715256 EG= 0.286974659 EHC= 0.000482329 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.773307234 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 136.7722507717 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:53 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000003 -0.002450 -0.000001 Ang= -0.28 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.454279637913544E-01 DIIS: error= 7.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.454279637913544E-01 IErMin= 1 ErrMin= 7.76D-03 ErrMax= 7.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-03 BMatP= 3.08D-03 IDIUse=3 WtCom= 9.22D-01 WtEn= 7.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.19D-03 MaxDP=1.62D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.334165571862570E-01 Delta-E= -0.012011406605 Rises=F Damp=F DIIS: error= 3.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.334165571862570E-01 IErMin= 2 ErrMin= 3.21D-03 ErrMax= 3.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-04 BMatP= 3.08D-03 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02 Coeff-Com: -0.702D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.679D+00 0.168D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.52D-03 MaxDP=1.50D-02 DE=-1.20D-02 OVMax= 1.87D-02 Cycle 3 Pass 1 IDiag 3: E= 0.302029885638717E-01 Delta-E= -0.003213568622 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.302029885638717E-01 IErMin= 3 ErrMin= 6.05D-04 ErrMax= 6.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 5.85D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Coeff-Com: 0.353D+00-0.939D+00 0.159D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.351D+00-0.934D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.80D-04 MaxDP=3.75D-03 DE=-3.21D-03 OVMax= 4.95D-03 Cycle 4 Pass 1 IDiag 3: E= 0.301061623546843E-01 Delta-E= -0.000096826209 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.301061623546843E-01 IErMin= 4 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-07 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.202D+00 0.545D+00-0.105D+01 0.170D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D+00 0.545D+00-0.105D+01 0.170D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=8.17D-04 DE=-9.68D-05 OVMax= 1.23D-03 Cycle 5 Pass 1 IDiag 3: E= 0.301016971430954E-01 Delta-E= -0.000004465212 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.301016971430954E-01 IErMin= 5 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 6.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.675D-01-0.182D+00 0.355D+00-0.651D+00 0.141D+01 Coeff: 0.675D-01-0.182D+00 0.355D+00-0.651D+00 0.141D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=9.44D-05 DE=-4.47D-06 OVMax= 1.68D-04 Cycle 6 Pass 1 IDiag 3: E= 0.301015926680179E-01 Delta-E= -0.000000104475 Rises=F Damp=F DIIS: error= 5.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.301015926680179E-01 IErMin= 6 ErrMin= 5.07D-06 ErrMax= 5.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-01 0.499D-01-0.978D-01 0.189D+00-0.622D+00 0.150D+01 Coeff: -0.185D-01 0.499D-01-0.978D-01 0.189D+00-0.622D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=3.15D-05 DE=-1.04D-07 OVMax= 6.42D-05 Cycle 7 Pass 1 IDiag 3: E= 0.301015820236330E-01 Delta-E= -0.000000010644 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.301015820236330E-01 IErMin= 7 ErrMin= 1.62D-06 ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-02-0.886D-02 0.176D-01-0.370D-01 0.182D+00-0.713D+00 Coeff-Com: 0.156D+01 Coeff: 0.329D-02-0.886D-02 0.176D-01-0.370D-01 0.182D+00-0.713D+00 Coeff: 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=9.69D-06 DE=-1.06D-08 OVMax= 2.00D-05 Cycle 8 Pass 1 IDiag 3: E= 0.301015812120511E-01 Delta-E= -0.000000000812 Rises=F Damp=F DIIS: error= 2.29D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.301015812120511E-01 IErMin= 8 ErrMin= 2.29D-07 ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 1.05D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.427D-03 0.115D-02-0.234D-02 0.581D-02-0.422D-01 0.206D+00 Coeff-Com: -0.587D+00 0.142D+01 Coeff: -0.427D-03 0.115D-02-0.234D-02 0.581D-02-0.422D-01 0.206D+00 Coeff: -0.587D+00 0.142D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.40D-07 MaxDP=1.30D-06 DE=-8.12D-10 OVMax= 2.25D-06 Cycle 9 Pass 1 IDiag 3: E= 0.301015811867842E-01 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.59D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.301015811867842E-01 IErMin= 9 ErrMin= 6.59D-08 ErrMax= 6.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 3.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-04-0.153D-03 0.337D-03-0.117D-02 0.131D-01-0.736D-01 Coeff-Com: 0.231D+00-0.727D+00 0.156D+01 Coeff: 0.572D-04-0.153D-03 0.337D-03-0.117D-02 0.131D-01-0.736D-01 Coeff: 0.231D+00-0.727D+00 0.156D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.29D-08 MaxDP=4.77D-07 DE=-2.53D-11 OVMax= 4.25D-07 Cycle 10 Pass 1 IDiag 3: E= 0.301015811851357E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.301015811851357E-01 IErMin=10 ErrMin= 1.98D-08 ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-14 BMatP= 2.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.440D-05 0.113D-04-0.392D-04 0.313D-03-0.512D-02 0.305D-01 Coeff-Com: -0.981D-01 0.323D+00-0.852D+00 0.160D+01 Coeff: -0.440D-05 0.113D-04-0.392D-04 0.313D-03-0.512D-02 0.305D-01 Coeff: -0.981D-01 0.323D+00-0.852D+00 0.160D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=1.88D-07 DE=-1.65D-12 OVMax= 1.41D-07 Cycle 11 Pass 1 IDiag 3: E= 0.301015811849084E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.09D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.301015811849084E-01 IErMin=11 ErrMin= 8.09D-09 ErrMax= 8.09D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-15 BMatP= 1.98D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-05-0.143D-04 0.379D-04-0.209D-03 0.303D-02-0.179D-01 Coeff-Com: 0.575D-01-0.192D+00 0.542D+00-0.132D+01 0.193D+01 Coeff: 0.544D-05-0.143D-04 0.379D-04-0.209D-03 0.303D-02-0.179D-01 Coeff: 0.575D-01-0.192D+00 0.542D+00-0.132D+01 0.193D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=9.60D-08 DE=-2.27D-13 OVMax= 6.89D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.301015811849E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0006 KE=-5.058637643677D+01 PE=-2.018615012241D+02 EE= 1.157057284704D+02 Leave Link 502 at Thu Oct 1 10:36:54 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 10:36:54 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-2.23339273D-06 1.08882983D-01-5.58443813D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801540 -0.000024721 -0.000093924 2 1 -0.000191036 -0.000117345 0.000066584 3 1 -0.000236487 0.000065946 0.000002992 4 6 -0.000704713 0.000019197 -0.000116994 5 1 -0.000023717 -0.000039737 0.000131035 6 6 0.000206946 -0.000520024 0.000617966 7 1 0.000094897 0.000137934 -0.000416176 8 1 -0.000284630 0.000478467 -0.000013658 9 6 -0.000206634 -0.000520047 -0.000617782 10 1 0.000284662 0.000478731 0.000013571 11 1 -0.000095105 0.000138150 0.000416330 12 6 0.000704771 0.000019626 0.000116958 13 1 0.000023544 -0.000039915 -0.000131038 14 6 -0.000801515 -0.000024763 0.000093410 15 1 0.000191032 -0.000117381 -0.000066412 16 1 0.000236445 0.000065881 -0.000002861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801540 RMS 0.000322969 Leave Link 716 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552319 RMS 0.000186043 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 = .18604D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.57D-04 DEPred=-1.55D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-01 DXNew= 1.9105D+00 1.6705D+00 Trust test= 1.02D+00 RLast= 5.57D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00126 0.00635 0.01736 0.01752 Eigenvalues --- 0.03195 0.03195 0.03195 0.03207 0.03975 Eigenvalues --- 0.03979 0.05331 0.05333 0.09375 0.09970 Eigenvalues --- 0.12858 0.12988 0.15695 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16430 0.21237 0.21883 Eigenvalues --- 0.22000 0.22432 0.31363 0.31695 0.34375 Eigenvalues --- 0.35315 0.35371 0.35442 0.36521 0.36596 Eigenvalues --- 0.36633 0.36800 0.36801 0.36936 0.38075 Eigenvalues --- 0.62837 0.84070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.38328767D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.57D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4670592952D-01 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 7.07D-10 Info= 0 Equed=N FErr= 5.79D-07 BErr= 1.10D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.23D-09 Info= 0 Equed=N FErr= 3.50D-07 BErr= 6.11D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.64D-09 Info= 0 Equed=N FErr= 2.68D-07 BErr= 8.29D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.99D-08 Info= 0 Equed=N FErr= 2.11D-08 BErr= 2.90D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.47D-08 Info= 0 Equed=N FErr= 9.81D-09 BErr= 6.56D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.01D-06 Info= 0 Equed=N FErr= 2.07D-10 BErr= 1.06D-16 DIIS inversion failure, remove point 4. InvSVX: RCond= 7.06D-04 Info= 0 Equed=N FErr= 3.64D-13 BErr= 0.00D+00 Old DIIS coefficients: 0.63950 3.27924 -2.91874 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.48957 2.51043 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05900970 RMS(Int)= 0.00153422 Iteration 2 RMS(Cart)= 0.00257087 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 ITry= 1 IFail=0 DXMaxC= 2.21D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04019 -0.00002 0.00012 -0.00025 -0.00013 2.04006 R2 2.04020 0.00010 -0.00014 0.00014 0.00001 2.04021 R3 2.51713 -0.00038 0.00121 -0.00110 0.00011 2.51724 R4 2.06309 0.00005 -0.00005 0.00039 0.00034 2.06343 R5 2.83539 0.00029 0.00273 -0.00257 0.00017 2.83556 R6 2.09922 0.00041 -0.00070 0.00170 0.00100 2.10022 R7 2.09404 0.00055 -0.00138 0.00253 0.00114 2.09519 R8 2.90519 0.00019 0.00488 -0.00542 -0.00054 2.90466 R9 2.09404 0.00055 -0.00138 0.00253 0.00115 2.09519 R10 2.09922 0.00041 -0.00070 0.00170 0.00100 2.10022 R11 2.83539 0.00029 0.00273 -0.00257 0.00017 2.83556 R12 2.06309 0.00005 -0.00005 0.00039 0.00034 2.06343 R13 2.51713 -0.00038 0.00121 -0.00110 0.00011 2.51724 R14 2.04019 -0.00002 0.00012 -0.00025 -0.00013 2.04006 R15 2.04020 0.00010 -0.00013 0.00014 0.00001 2.04021 A1 1.97272 -0.00031 0.00119 -0.00107 0.00012 1.97283 A2 2.16233 0.00016 -0.00069 0.00088 0.00019 2.16252 A3 2.14814 0.00015 -0.00050 0.00020 -0.00030 2.14783 A4 2.12064 -0.00007 -0.00104 0.00057 -0.00047 2.12017 A5 2.15723 0.00001 0.00082 -0.00202 -0.00120 2.15602 A6 2.00523 0.00006 0.00022 0.00145 0.00166 2.00690 A7 1.90052 -0.00001 -0.00175 0.00053 -0.00122 1.89930 A8 1.93530 -0.00020 0.00039 -0.00185 -0.00145 1.93384 A9 1.96363 0.00040 0.00044 0.00386 0.00430 1.96793 A10 1.83784 -0.00001 -0.00114 0.00098 -0.00017 1.83767 A11 1.91859 -0.00017 0.00139 -0.00184 -0.00044 1.91815 A12 1.90379 -0.00004 0.00056 -0.00190 -0.00133 1.90247 A13 1.90379 -0.00004 0.00056 -0.00189 -0.00133 1.90247 A14 1.91859 -0.00017 0.00139 -0.00184 -0.00044 1.91815 A15 1.96364 0.00040 0.00044 0.00386 0.00430 1.96794 A16 1.83784 -0.00001 -0.00114 0.00098 -0.00017 1.83767 A17 1.93529 -0.00020 0.00039 -0.00185 -0.00145 1.93384 A18 1.90052 -0.00001 -0.00175 0.00053 -0.00122 1.89930 A19 2.00524 0.00006 0.00022 0.00145 0.00166 2.00690 A20 2.15722 0.00001 0.00082 -0.00202 -0.00120 2.15602 A21 2.12064 -0.00007 -0.00104 0.00057 -0.00047 2.12017 A22 2.16233 0.00016 -0.00069 0.00088 0.00019 2.16252 A23 2.14814 0.00015 -0.00050 0.00019 -0.00030 2.14783 A24 1.97272 -0.00031 0.00119 -0.00107 0.00011 1.97283 D1 3.13967 -0.00003 0.00032 -0.00118 -0.00086 3.13881 D2 -0.01630 0.00001 -0.00082 -0.00130 -0.00211 -0.01841 D3 -0.00192 -0.00002 0.00138 -0.00184 -0.00046 -0.00238 D4 3.12529 0.00002 0.00025 -0.00196 -0.00171 3.12358 D5 -1.71701 0.00007 0.03591 0.06110 0.09700 -1.62001 D6 0.29727 -0.00006 0.03372 0.06155 0.09528 0.39255 D7 2.43473 0.00003 0.03507 0.06049 0.09556 2.53029 D8 1.41106 0.00011 0.03485 0.06097 0.09582 1.50688 D9 -2.85784 -0.00002 0.03266 0.06143 0.09409 -2.76375 D10 -0.72039 0.00006 0.03401 0.06037 0.09438 -0.62601 D11 -2.77816 0.00009 0.02713 -0.03138 -0.00425 -2.78242 D12 -0.77128 -0.00004 0.02684 -0.03229 -0.00544 -0.77673 D13 1.34991 0.00010 0.02589 -0.03029 -0.00439 1.34552 D14 1.38383 -0.00005 0.02808 -0.03339 -0.00531 1.37852 D15 -2.89247 -0.00018 0.02779 -0.03429 -0.00650 -2.89897 D16 -0.77128 -0.00004 0.02684 -0.03229 -0.00545 -0.77673 D17 -0.62305 0.00008 0.02837 -0.03248 -0.00412 -0.62717 D18 1.38383 -0.00005 0.02808 -0.03339 -0.00531 1.37852 D19 -2.77816 0.00009 0.02713 -0.03139 -0.00426 -2.78242 D20 -0.72030 0.00006 0.03406 0.06044 0.09450 -0.62580 D21 2.43482 0.00003 0.03513 0.06056 0.09569 2.53051 D22 -2.85776 -0.00002 0.03271 0.06150 0.09421 -2.76354 D23 0.29736 -0.00006 0.03378 0.06162 0.09540 0.39276 D24 1.41115 0.00011 0.03490 0.06104 0.09594 1.50709 D25 -1.71692 0.00007 0.03597 0.06116 0.09713 -1.61979 D26 -0.01631 0.00001 -0.00082 -0.00130 -0.00211 -0.01842 D27 3.12529 0.00002 0.00024 -0.00196 -0.00172 3.12357 D28 3.13967 -0.00003 0.00032 -0.00118 -0.00086 3.13881 D29 -0.00192 -0.00002 0.00138 -0.00184 -0.00046 -0.00238 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.220575 0.001800 NO RMS Displacement 0.059173 0.001200 NO Predicted change in Energy=-2.873745D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923558 -0.288240 0.105329 2 1 0 -3.440742 0.619393 -0.166989 3 1 0 -3.591015 -1.077546 0.416948 4 6 0 -1.599640 -0.429718 0.064958 5 1 0 -1.117311 -1.366302 0.352123 6 6 0 -0.663822 0.652444 -0.387494 7 1 0 -0.467801 0.525806 -1.474104 8 1 0 -1.138635 1.649630 -0.290307 9 6 0 0.663783 0.652598 0.387151 10 1 0 1.138560 1.649769 0.289628 11 1 0 0.467766 0.526319 1.473804 12 6 0 1.599648 -0.429681 -0.064924 13 1 0 1.117348 -1.366315 -0.351967 14 6 0 2.923576 -0.288238 -0.105105 15 1 0 3.440735 0.619442 0.167104 16 1 0 3.591069 -1.077624 -0.416444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079553 0.000000 3 H 1.079634 1.800879 0.000000 4 C 1.332068 2.131688 2.123477 0.000000 5 H 2.117936 3.100128 2.491344 1.091922 0.000000 6 C 2.496831 2.785857 3.494060 1.500514 2.197276 7 H 3.031174 3.248951 3.987641 2.136070 2.708697 8 H 2.664173 2.525133 3.735220 2.159266 3.083670 9 C 3.719357 4.141896 4.593212 2.529486 2.692486 10 H 4.504514 4.715950 5.461075 3.445647 3.766901 11 H 3.746639 4.239964 4.490326 2.678249 2.711577 12 C 4.528618 5.149418 5.253086 3.201923 2.903972 13 H 4.207171 4.975283 4.779467 2.903973 2.342956 14 C 5.850919 6.429010 6.582966 4.528622 4.207142 15 H 6.428991 6.889582 7.237935 5.149422 4.975258 16 H 6.582989 7.237988 7.230275 5.253093 4.779422 6 7 8 9 10 6 C 0.000000 7 H 1.111387 0.000000 8 H 1.108726 1.764759 0.000000 9 C 1.537079 2.181932 2.168348 0.000000 10 H 2.168348 2.637127 2.349881 1.108726 0.000000 11 H 2.181932 3.092805 2.637127 1.111388 1.764760 12 C 2.529494 2.678262 3.445653 1.500514 2.159264 13 H 2.692437 2.711459 3.766854 2.197277 3.083644 14 C 3.719415 3.746767 4.504574 2.496828 2.664201 15 H 4.141987 4.240163 4.716051 2.785854 2.525192 16 H 4.593264 4.490441 5.461129 3.494058 3.735240 11 12 13 14 15 11 H 0.000000 12 C 2.136066 0.000000 13 H 2.708775 1.091921 0.000000 14 C 3.031082 1.332068 2.117936 0.000000 15 H 3.248797 2.131688 3.100128 1.079553 0.000000 16 H 3.987568 2.123477 2.491345 1.079634 1.800878 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.11D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924686 -0.286446 0.066974 2 1 0 -3.438254 0.621241 -0.211931 3 1 0 -3.596174 -1.075804 0.369674 4 6 0 -1.600354 -0.427926 0.043928 5 1 0 -1.121834 -1.364566 0.337216 6 6 0 -0.658682 0.654312 -0.396023 7 1 0 -0.448440 0.527873 -1.479994 8 1 0 -1.134723 1.651484 -0.304882 9 6 0 0.658658 0.654314 0.395952 10 1 0 1.134677 1.651500 0.304843 11 1 0 0.448418 0.527836 1.479919 12 6 0 1.600361 -0.427888 -0.044021 13 1 0 1.121859 -1.364467 -0.337532 14 6 0 2.924703 -0.286448 -0.066824 15 1 0 3.438255 0.621178 0.212306 16 1 0 3.596215 -1.075782 -0.369535 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0690025 1.4789279 1.3954566 Leave Link 202 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.577806584 ECS= 2.825327633 EG= 0.286904840 EHC= 0.000481544 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.690520602 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 136.6894641395 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:54 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000003 -0.001068 -0.000001 Ang= -0.12 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:55 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= 0.381491967557963E-01 DIIS: error= 5.25D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.381491967557963E-01 IErMin= 1 ErrMin= 5.25D-03 ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-03 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.25D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.34D-03 MaxDP=1.77D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.323048769321588E-01 Delta-E= -0.005844319824 Rises=F Damp=F DIIS: error= 2.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.323048769321588E-01 IErMin= 2 ErrMin= 2.73D-03 ErrMax= 2.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-04 BMatP= 1.24D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.73D-02 Coeff-Com: -0.887D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.863D+00 0.186D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.31D-03 MaxDP=1.74D-02 DE=-5.84D-03 OVMax= 2.29D-02 Cycle 3 Pass 1 IDiag 3: E= 0.301358365657052E-01 Delta-E= -0.002169040366 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301358365657052E-01 IErMin= 3 ErrMin= 3.70D-04 ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 3.08D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Coeff-Com: 0.508D+00-0.118D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.506D+00-0.117D+01 0.167D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.44D-04 MaxDP=2.72D-03 DE=-2.17D-03 OVMax= 5.47D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300691906932116E-01 Delta-E= -0.000066645872 Rises=F Damp=F DIIS: error= 5.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300691906932116E-01 IErMin= 4 ErrMin= 5.83D-05 ErrMax= 5.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D+00 0.558D+00-0.868D+00 0.155D+01 Coeff: -0.238D+00 0.558D+00-0.868D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.51D-05 MaxDP=3.34D-04 DE=-6.66D-05 OVMax= 9.18D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300674080124281E-01 Delta-E= -0.000001782681 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300674080124281E-01 IErMin= 5 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 2.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.845D-01-0.198D+00 0.317D+00-0.751D+00 0.155D+01 Coeff: 0.845D-01-0.198D+00 0.317D+00-0.751D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.13D-04 DE=-1.78D-06 OVMax= 2.53D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300672727126425E-01 Delta-E= -0.000000135300 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300672727126425E-01 IErMin= 6 ErrMin= 4.85D-06 ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-10 BMatP= 1.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-01 0.473D-01-0.764D-01 0.203D+00-0.603D+00 0.145D+01 Coeff: -0.201D-01 0.473D-01-0.764D-01 0.203D+00-0.603D+00 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.36D-06 MaxDP=2.70D-05 DE=-1.35D-07 OVMax= 5.97D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300672655918959E-01 Delta-E= -0.000000007121 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300672655918959E-01 IErMin= 7 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-11 BMatP= 9.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.662D-02 0.110D-01-0.348D-01 0.140D+00-0.549D+00 Coeff-Com: 0.144D+01 Coeff: 0.281D-02-0.662D-02 0.110D-01-0.348D-01 0.140D+00-0.549D+00 Coeff: 0.144D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.04D-07 MaxDP=6.86D-06 DE=-7.12D-09 OVMax= 9.24D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300672652724643E-01 Delta-E= -0.000000000319 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300672652724643E-01 IErMin= 8 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 5.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.362D-03-0.722D-03 0.426D-02-0.255D-01 0.134D+00 Coeff-Com: -0.479D+00 0.137D+01 Coeff: -0.150D-03 0.362D-03-0.722D-03 0.426D-02-0.255D-01 0.134D+00 Coeff: -0.479D+00 0.137D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=1.13D-06 DE=-3.19D-10 OVMax= 9.47D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300672652622325E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300672652622325E-01 IErMin= 9 ErrMin= 5.82D-08 ErrMax= 5.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 1.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-04-0.167D-03 0.358D-03-0.233D-02 0.144D-01-0.781D-01 Coeff-Com: 0.289D+00-0.970D+00 0.175D+01 Coeff: 0.689D-04-0.167D-03 0.358D-03-0.233D-02 0.144D-01-0.781D-01 Coeff: 0.289D+00-0.970D+00 0.175D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.53D-08 MaxDP=5.79D-07 DE=-1.02D-11 OVMax= 5.02D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300672652609251E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300672652609251E-01 IErMin=10 ErrMin= 2.04D-08 ErrMax= 2.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 1.82D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.851D-05-0.174D-04-0.146D-04 0.686D-03-0.551D-02 0.330D-01 Coeff-Com: -0.128D+00 0.470D+00-0.115D+01 0.178D+01 Coeff: 0.851D-05-0.174D-04-0.146D-04 0.686D-03-0.551D-02 0.330D-01 Coeff: -0.128D+00 0.470D+00-0.115D+01 0.178D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=2.73D-07 DE=-1.31D-12 OVMax= 2.30D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300672652608682E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.24D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.300672652608682E-01 IErMin=11 ErrMin= 4.24D-09 ErrMax= 4.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-15 BMatP= 2.04D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-07-0.136D-05 0.207D-04-0.334D-03 0.250D-02-0.147D-01 Coeff-Com: 0.570D-01-0.210D+00 0.549D+00-0.102D+01 0.164D+01 Coeff: 0.984D-07-0.136D-05 0.207D-04-0.334D-03 0.250D-02-0.147D-01 Coeff: 0.570D-01-0.210D+00 0.549D+00-0.102D+01 0.164D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.71D-09 MaxDP=4.69D-08 DE=-5.68D-14 OVMax= 4.24D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300672652609E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0006 KE=-5.058929805200D+01 PE=-2.016934452288D+02 EE= 1.156233464066D+02 Leave Link 502 at Thu Oct 1 10:36:55 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 10:36:55 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 10:36:55 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-7.25711057D-06 1.17094290D-01-1.12900396D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000809477 -0.000005819 -0.000005654 2 1 -0.000191124 -0.000121369 0.000033851 3 1 -0.000239605 0.000085894 -0.000002668 4 6 -0.000463165 0.000032095 -0.000119135 5 1 -0.000075916 0.000030931 0.000076873 6 6 0.000295510 -0.000438177 0.000466771 7 1 0.000033130 0.000203528 -0.000223574 8 1 -0.000304843 0.000212946 -0.000067221 9 6 -0.000295480 -0.000438505 -0.000466446 10 1 0.000305006 0.000212942 0.000067140 11 1 -0.000033450 0.000203855 0.000223535 12 6 0.000463295 0.000032412 0.000119350 13 1 0.000075976 0.000030607 -0.000077005 14 6 -0.000809386 -0.000005878 0.000005309 15 1 0.000191034 -0.000121346 -0.000033728 16 1 0.000239543 0.000085884 0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809477 RMS 0.000269836 Leave Link 716 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000380105 RMS 0.000139505 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 = .13950D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -3.43D-05 DEPred=-2.87D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 2.8094D+00 9.9306D-01 Trust test= 1.19D+00 RLast= 3.31D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00131 0.00635 0.01735 0.01740 Eigenvalues --- 0.03195 0.03195 0.03204 0.03213 0.03946 Eigenvalues --- 0.03956 0.05219 0.05329 0.09413 0.10143 Eigenvalues --- 0.12884 0.13112 0.15375 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16273 0.21242 0.21888 Eigenvalues --- 0.22000 0.22512 0.31363 0.31881 0.34427 Eigenvalues --- 0.35260 0.35371 0.35442 0.36503 0.36521 Eigenvalues --- 0.36633 0.36726 0.36800 0.36926 0.38254 Eigenvalues --- 0.62837 0.83786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.83045099D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.43D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4830830148D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 2.84D-10 Info= 0 Equed=N FErr= 1.53D-06 BErr= 6.75D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.53D-10 Info= 0 Equed=N FErr= 1.19D-06 BErr= 7.32D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.08D-10 Info= 0 Equed=N FErr= 9.00D-07 BErr= 9.14D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.06D-09 Info= 0 Equed=N FErr= 2.38D-07 BErr= 8.13D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 7.25D-09 Info= 0 Equed=N FErr= 6.64D-08 BErr= 5.48D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.43D-07 Info= 0 Equed=N FErr= 5.98D-10 BErr= 4.57D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.67D-07 Info= 0 Equed=N FErr= 3.93D-10 BErr= 7.64D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.36D-03 Info= 0 Equed=N FErr= 5.31D-14 BErr= 2.46D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.14272 -0.98686 -0.15587 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07904533 RMS(Int)= 0.00255614 Iteration 2 RMS(Cart)= 0.00404380 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 ITry= 1 IFail=0 DXMaxC= 2.69D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04006 -0.00002 -0.00024 0.00005 -0.00019 2.03987 R2 2.04021 0.00008 -0.00012 0.00030 0.00018 2.04039 R3 2.51724 -0.00038 0.00036 -0.00047 -0.00011 2.51714 R4 2.06343 -0.00004 0.00048 -0.00025 0.00022 2.06366 R5 2.83556 0.00008 -0.00004 0.00003 -0.00001 2.83555 R6 2.10022 0.00020 0.00104 0.00024 0.00129 2.10150 R7 2.09519 0.00032 0.00150 0.00037 0.00187 2.09705 R8 2.90466 0.00004 -0.00093 -0.00016 -0.00109 2.90356 R9 2.09519 0.00032 0.00150 0.00037 0.00187 2.09705 R10 2.10022 0.00020 0.00104 0.00024 0.00129 2.10151 R11 2.83556 0.00008 -0.00004 0.00003 -0.00001 2.83555 R12 2.06343 -0.00004 0.00047 -0.00025 0.00022 2.06366 R13 2.51724 -0.00038 0.00036 -0.00047 -0.00011 2.51714 R14 2.04006 -0.00002 -0.00024 0.00005 -0.00019 2.03987 R15 2.04021 0.00008 -0.00012 0.00030 0.00018 2.04039 A1 1.97283 -0.00032 0.00135 -0.00280 -0.00145 1.97138 A2 2.16252 0.00015 -0.00033 0.00120 0.00087 2.16339 A3 2.14783 0.00017 -0.00102 0.00160 0.00058 2.14841 A4 2.12017 -0.00005 -0.00049 -0.00031 -0.00080 2.11937 A5 2.15602 -0.00004 -0.00211 -0.00015 -0.00227 2.15376 A6 2.00690 0.00010 0.00257 0.00051 0.00308 2.00998 A7 1.89930 0.00007 -0.00162 0.00158 -0.00004 1.89926 A8 1.93384 -0.00023 -0.00226 -0.00216 -0.00442 1.92943 A9 1.96793 0.00019 0.00617 0.00005 0.00622 1.97416 A10 1.83767 -0.00007 0.00129 -0.00274 -0.00145 1.83622 A11 1.91815 -0.00011 -0.00122 0.00055 -0.00068 1.91747 A12 1.90247 0.00012 -0.00272 0.00252 -0.00019 1.90228 A13 1.90247 0.00012 -0.00272 0.00252 -0.00019 1.90227 A14 1.91815 -0.00011 -0.00122 0.00055 -0.00068 1.91747 A15 1.96794 0.00019 0.00618 0.00005 0.00623 1.97417 A16 1.83767 -0.00007 0.00130 -0.00274 -0.00145 1.83622 A17 1.93384 -0.00023 -0.00226 -0.00217 -0.00442 1.92942 A18 1.89930 0.00007 -0.00162 0.00159 -0.00004 1.89926 A19 2.00690 0.00010 0.00257 0.00051 0.00309 2.00999 A20 2.15602 -0.00004 -0.00211 -0.00015 -0.00227 2.15375 A21 2.12017 -0.00005 -0.00049 -0.00031 -0.00080 2.11937 A22 2.16252 0.00015 -0.00033 0.00120 0.00087 2.16339 A23 2.14783 0.00017 -0.00102 0.00160 0.00058 2.14841 A24 1.97283 -0.00032 0.00135 -0.00280 -0.00145 1.97138 D1 3.13881 -0.00001 -0.00092 -0.00057 -0.00150 3.13731 D2 -0.01841 0.00004 -0.00319 0.00319 -0.00000 -0.01841 D3 -0.00238 -0.00002 -0.00035 -0.00104 -0.00140 -0.00378 D4 3.12358 0.00003 -0.00262 0.00272 0.00010 3.12368 D5 -1.62001 0.00006 0.12961 0.00007 0.12968 -1.49033 D6 0.39255 -0.00011 0.12897 -0.00352 0.12546 0.51801 D7 2.53029 0.00003 0.12820 -0.00180 0.12640 2.65669 D8 1.50688 0.00011 0.12746 0.00360 0.13106 1.63794 D9 -2.76375 -0.00006 0.12682 0.00002 0.12684 -2.63691 D10 -0.62601 0.00007 0.12605 0.00174 0.12778 -0.49823 D11 -2.78242 0.00006 -0.02398 0.00115 -0.02283 -2.80525 D12 -0.77673 -0.00001 -0.02463 -0.00041 -0.02504 -0.80177 D13 1.34552 0.00013 -0.02337 0.00206 -0.02131 1.32421 D14 1.37852 -0.00008 -0.02525 -0.00131 -0.02656 1.35196 D15 -2.89897 -0.00015 -0.02590 -0.00287 -0.02877 -2.92775 D16 -0.77673 -0.00001 -0.02464 -0.00040 -0.02504 -0.80177 D17 -0.62717 -0.00001 -0.02460 0.00025 -0.02435 -0.65153 D18 1.37852 -0.00008 -0.02525 -0.00131 -0.02656 1.35196 D19 -2.78242 0.00006 -0.02399 0.00116 -0.02283 -2.80525 D20 -0.62580 0.00007 0.12621 0.00173 0.12793 -0.49787 D21 2.53051 0.00003 0.12837 -0.00182 0.12654 2.65705 D22 -2.76354 -0.00006 0.12698 0.00001 0.12700 -2.63655 D23 0.39276 -0.00011 0.12914 -0.00353 0.12561 0.51837 D24 1.50709 0.00011 0.12762 0.00359 0.13122 1.63831 D25 -1.61979 0.00006 0.12978 0.00005 0.12983 -1.48996 D26 -0.01842 0.00004 -0.00319 0.00319 0.00000 -0.01842 D27 3.12357 0.00003 -0.00263 0.00273 0.00010 3.12367 D28 3.13881 -0.00001 -0.00092 -0.00058 -0.00150 3.13731 D29 -0.00238 -0.00002 -0.00036 -0.00104 -0.00140 -0.00378 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.268783 0.001800 NO RMS Displacement 0.079429 0.001200 NO Predicted change in Energy=-2.273536D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924534 -0.322912 0.082315 2 1 0 -3.459668 0.543291 -0.276219 3 1 0 -3.579274 -1.115676 0.411942 4 6 0 -1.596160 -0.414178 0.118977 5 1 0 -1.097044 -1.310092 0.494172 6 6 0 -0.679931 0.674234 -0.357891 7 1 0 -0.530158 0.562422 -1.454139 8 1 0 -1.155920 1.668362 -0.229017 9 6 0 0.679882 0.674397 0.357471 10 1 0 1.155818 1.668504 0.228240 11 1 0 0.530110 0.562972 1.453760 12 6 0 1.596184 -0.414130 -0.118994 13 1 0 1.097130 -1.310074 -0.494201 14 6 0 2.924552 -0.322923 -0.081977 15 1 0 3.459629 0.543305 0.276581 16 1 0 3.579345 -1.115765 -0.411309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079455 0.000000 3 H 1.079729 1.800012 0.000000 4 C 1.332011 2.132039 2.123834 0.000000 5 H 2.117516 3.100085 2.491190 1.092040 0.000000 6 C 2.495261 2.784019 3.493224 1.500507 2.199442 7 H 2.979521 3.157514 3.949099 2.136540 2.761084 8 H 2.681435 2.564229 3.746243 2.156822 3.065560 9 C 3.749953 4.189824 4.620361 2.534214 2.667274 10 H 4.542720 4.777374 5.496044 3.452953 3.744081 11 H 3.821023 4.348741 4.559636 2.693973 2.660227 12 C 4.526117 5.148108 5.249706 3.201201 2.903824 13 H 4.180986 4.924113 4.767351 2.903864 2.406508 14 C 5.851393 6.445644 6.570553 4.526096 4.180871 15 H 6.445588 6.941345 7.233028 5.148069 4.923992 16 H 6.570596 7.233148 7.205801 5.249693 4.767208 6 7 8 9 10 6 C 0.000000 7 H 1.112067 0.000000 8 H 1.109713 1.765107 0.000000 9 C 1.536500 2.181436 2.168433 0.000000 10 H 2.168431 2.626087 2.356527 1.109713 0.000000 11 H 2.181434 3.095165 2.626085 1.112069 1.765108 12 C 2.534227 2.693993 3.452963 1.500507 2.156817 13 H 2.667209 2.660036 3.744013 2.199447 3.065500 14 C 3.750033 3.821216 4.542806 2.495257 2.681499 15 H 4.189946 4.349041 4.777518 2.784012 2.564362 16 H 4.620431 4.559806 5.496120 3.493221 3.746287 11 12 13 14 15 11 H 0.000000 12 C 2.136538 0.000000 13 H 2.761225 1.092039 0.000000 14 C 2.979370 1.332011 2.117515 0.000000 15 H 3.157248 2.132039 3.100084 1.079455 0.000000 16 H 3.948984 2.123834 2.491189 1.079728 1.800011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.19D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925323 -0.321700 0.046392 2 1 0 -3.456018 0.544583 -0.318491 3 1 0 -3.584058 -1.114533 0.367794 4 6 0 -1.597498 -0.412982 0.099322 5 1 0 -1.103023 -1.308979 0.480416 6 6 0 -0.675487 0.675528 -0.366040 7 1 0 -0.512283 0.563952 -1.460393 8 1 0 -1.153019 1.669631 -0.242799 9 6 0 0.675450 0.675530 0.365944 10 1 0 1.152938 1.669662 0.242774 11 1 0 0.512245 0.563870 1.460290 12 6 0 1.597523 -0.412900 -0.099483 13 1 0 1.103106 -1.308760 -0.480974 14 6 0 2.925338 -0.321707 -0.046158 15 1 0 3.455980 0.544441 0.319122 16 1 0 3.584119 -1.114482 -0.367606 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8923960 1.4774026 1.3901353 Leave Link 202 at Thu Oct 1 10:36:55 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.512238420 ECS= 2.823834485 EG= 0.286815217 EHC= 0.000480638 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.623368760 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 136.6223122971 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 10:36:55 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 10:36:55 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 10:36:55 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_gauche4.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000010 -0.001545 -0.000001 Ang= -0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:55 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= 0.439950323513187E-01 DIIS: error= 6.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.439950323513187E-01 IErMin= 1 ErrMin= 6.60D-03 ErrMax= 6.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.07D-03 MaxDP=2.28D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.338405808377615E-01 Delta-E= -0.010154451514 Rises=F Damp=F DIIS: error= 3.47D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.338405808377615E-01 IErMin= 2 ErrMin= 3.47D-03 ErrMax= 3.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-04 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.47D-02 Coeff-Com: -0.869D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.839D+00 0.184D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.97D-03 MaxDP=2.20D-02 DE=-1.02D-02 OVMax= 2.87D-02 Cycle 3 Pass 1 IDiag 3: E= 0.301615793075314E-01 Delta-E= -0.003679001530 Rises=F Damp=F DIIS: error= 4.80D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301615793075314E-01 IErMin= 3 ErrMin= 4.80D-04 ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 5.32D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: 0.499D+00-0.118D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.496D+00-0.117D+01 0.167D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.89D-04 MaxDP=3.64D-03 DE=-3.68D-03 OVMax= 7.05D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300431744200012E-01 Delta-E= -0.000118404888 Rises=F Damp=F DIIS: error= 8.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300431744200012E-01 IErMin= 4 ErrMin= 8.09D-05 ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D+00 0.549D+00-0.863D+00 0.154D+01 Coeff: -0.231D+00 0.549D+00-0.863D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.66D-05 MaxDP=4.16D-04 DE=-1.18D-04 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 3: E= 0.300400310080704E-01 Delta-E= -0.000003143412 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300400310080704E-01 IErMin= 5 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-08 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-01-0.160D+00 0.262D+00-0.654D+00 0.149D+01 Coeff: 0.672D-01-0.160D+00 0.262D+00-0.654D+00 0.149D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=1.39D-04 DE=-3.14D-06 OVMax= 3.26D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300398020944783E-01 Delta-E= -0.000000228914 Rises=F Damp=F DIIS: error= 6.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300398020944783E-01 IErMin= 6 ErrMin= 6.01D-06 ErrMax= 6.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 2.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-01 0.310D-01-0.519D-01 0.159D+00-0.583D+00 0.146D+01 Coeff: -0.129D-01 0.310D-01-0.519D-01 0.159D+00-0.583D+00 0.146D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.41D-06 MaxDP=3.92D-05 DE=-2.29D-07 OVMax= 8.88D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300397866419644E-01 Delta-E= -0.000000015453 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300397866419644E-01 IErMin= 7 ErrMin= 1.59D-06 ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.263D-02 0.493D-02-0.243D-01 0.140D+00-0.578D+00 Coeff-Com: 0.146D+01 Coeff: 0.109D-02-0.263D-02 0.493D-02-0.243D-01 0.140D+00-0.578D+00 Coeff: 0.146D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=8.95D-06 DE=-1.55D-08 OVMax= 1.52D-05 Cycle 8 Pass 1 IDiag 3: E= 0.300397859094517E-01 Delta-E= -0.000000000733 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300397859094517E-01 IErMin= 8 ErrMin= 1.86D-07 ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-05-0.146D-06-0.206D-03 0.408D-02-0.324D-01 0.159D+00 Coeff-Com: -0.510D+00 0.138D+01 Coeff: 0.439D-05-0.146D-06-0.206D-03 0.408D-02-0.324D-01 0.159D+00 Coeff: -0.510D+00 0.138D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=1.08D-06 DE=-7.33D-10 OVMax= 1.37D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300397858913755E-01 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300397858913755E-01 IErMin= 9 ErrMin= 5.51D-08 ErrMax= 5.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-13 BMatP= 3.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-05-0.169D-04 0.145D-03-0.232D-02 0.180D-01-0.880D-01 Coeff-Com: 0.288D+00-0.894D+00 0.168D+01 Coeff: 0.445D-05-0.169D-04 0.145D-03-0.232D-02 0.180D-01-0.880D-01 Coeff: 0.288D+00-0.894D+00 0.168D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=5.29D-07 DE=-1.81D-11 OVMax= 4.97D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300397858894996E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.00D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300397858894996E-01 IErMin=10 ErrMin= 2.00D-08 ErrMax= 2.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-14 BMatP= 2.62D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-04-0.401D-04 0.119D-04 0.852D-03-0.758D-02 0.387D-01 Coeff-Com: -0.130D+00 0.433D+00-0.110D+01 0.176D+01 Coeff: 0.180D-04-0.401D-04 0.119D-04 0.852D-03-0.758D-02 0.387D-01 Coeff: -0.130D+00 0.433D+00-0.110D+01 0.176D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=2.66D-07 DE=-1.88D-12 OVMax= 2.57D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300397858892154E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.43D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.300397858892154E-01 IErMin=11 ErrMin= 5.43D-09 ErrMax= 5.43D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-15 BMatP= 2.92D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-05 0.505D-05 0.167D-04-0.456D-03 0.372D-02-0.185D-01 Coeff-Com: 0.618D-01-0.206D+00 0.558D+00-0.110D+01 0.170D+01 Coeff: -0.266D-05 0.505D-05 0.167D-04-0.456D-03 0.372D-02-0.185D-01 Coeff: 0.618D-01-0.206D+00 0.558D+00-0.110D+01 0.170D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=6.37D-08 DE=-2.84D-13 OVMax= 6.35D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300397858892E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0006 KE=-5.059291401451D+01 PE=-2.015570990674D+02 EE= 1.155577405707D+02 Leave Link 502 at Thu Oct 1 10:36:56 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 10:36:56 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 10:36:56 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 10:36:56 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-8.17955716D-06 1.33986112D-01-2.51613980D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000450691 -0.000010754 0.000061506 2 1 -0.000123003 -0.000074418 -0.000027366 3 1 -0.000135876 0.000079107 -0.000002250 4 6 -0.000052766 -0.000028674 0.000067825 5 1 -0.000059207 0.000076010 -0.000035341 6 6 0.000350388 -0.000173677 0.000032843 7 1 0.000015505 0.000200037 0.000075386 8 1 -0.000136820 -0.000067669 -0.000062207 9 6 -0.000350258 -0.000174016 -0.000032282 10 1 0.000137165 -0.000067607 0.000062201 11 1 -0.000015803 0.000200257 -0.000075787 12 6 0.000052261 -0.000028484 -0.000067825 13 1 0.000059306 0.000075856 0.000035415 14 6 -0.000450377 -0.000010704 -0.000061888 15 1 0.000122948 -0.000074382 0.000027593 16 1 0.000135846 0.000079120 0.000002178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450691 RMS 0.000144190 Leave Link 716 at Thu Oct 1 10:36:56 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 0.000324787 RMS 0.000098863 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .98863D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -2.75D-05 DEPred=-2.27D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 2.8094D+00 1.3492D+00 Trust test= 1.21D+00 RLast= 4.50D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00131 0.00635 0.01728 0.01733 Eigenvalues --- 0.03195 0.03195 0.03206 0.03219 0.03889 Eigenvalues --- 0.03919 0.05134 0.05318 0.09473 0.10167 Eigenvalues --- 0.12845 0.12922 0.14800 0.15999 0.16000 Eigenvalues --- 0.16000 0.16011 0.16204 0.21824 0.21893 Eigenvalues --- 0.22000 0.22972 0.31363 0.31845 0.34776 Eigenvalues --- 0.35282 0.35371 0.35442 0.36521 0.36541 Eigenvalues --- 0.36633 0.36782 0.36800 0.36926 0.39771 Eigenvalues --- 0.62837 0.83414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.44191596D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.75D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3285275455D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 9.41D-11 Info= 0 Equed=R FErr= 2.62D-06 BErr= 4.87D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.31D-10 Info= 0 Equed=R FErr= 1.89D-06 BErr= 7.82D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.71D-10 Info= 0 Equed=R FErr= 3.55D-07 BErr= 4.96D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.59D-09 Info= 0 Equed=R FErr= 1.90D-07 BErr= 1.22D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.57D-08 Info= 0 Equed=R FErr= 8.83D-10 BErr= 3.15D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.73D-07 Info= 0 Equed=N FErr= 5.24D-10 BErr= 6.58D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 7.34D-07 Info= 0 Equed=N FErr= 8.36D-11 BErr= 6.03D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99363 -1.63675 0.73849 -0.09537 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05065646 RMS(Int)= 0.00086901 Iteration 2 RMS(Cart)= 0.00132595 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000277 ITry= 1 IFail=0 DXMaxC= 1.37D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03987 0.00001 -0.00016 0.00009 -0.00006 2.03981 R2 2.04039 0.00002 0.00009 -0.00002 0.00007 2.04046 R3 2.51714 -0.00019 -0.00004 -0.00022 -0.00025 2.51688 R4 2.06366 -0.00010 0.00006 -0.00027 -0.00021 2.06344 R5 2.83555 -0.00006 -0.00026 0.00018 -0.00009 2.83546 R6 2.10150 -0.00009 0.00058 -0.00043 0.00015 2.10166 R7 2.09705 -0.00001 0.00123 -0.00034 0.00089 2.09795 R8 2.90356 -0.00032 -0.00094 -0.00109 -0.00203 2.90153 R9 2.09705 -0.00001 0.00123 -0.00034 0.00090 2.09795 R10 2.10151 -0.00009 0.00058 -0.00043 0.00015 2.10166 R11 2.83555 -0.00006 -0.00026 0.00018 -0.00009 2.83546 R12 2.06366 -0.00010 0.00006 -0.00027 -0.00021 2.06344 R13 2.51714 -0.00019 -0.00004 -0.00022 -0.00025 2.51688 R14 2.03987 0.00001 -0.00016 0.00009 -0.00006 2.03981 R15 2.04039 0.00002 0.00009 -0.00002 0.00007 2.04046 A1 1.97138 -0.00020 -0.00077 -0.00094 -0.00171 1.96968 A2 2.16339 0.00008 0.00041 0.00041 0.00082 2.16421 A3 2.14841 0.00012 0.00036 0.00053 0.00089 2.14930 A4 2.11937 -0.00000 -0.00045 0.00006 -0.00040 2.11897 A5 2.15376 -0.00003 -0.00193 0.00034 -0.00159 2.15217 A6 2.00998 0.00003 0.00240 -0.00040 0.00200 2.01198 A7 1.89926 0.00018 0.00060 0.00135 0.00195 1.90121 A8 1.92943 -0.00006 -0.00382 0.00023 -0.00359 1.92584 A9 1.97416 -0.00022 0.00419 -0.00200 0.00219 1.97634 A10 1.83622 -0.00010 -0.00042 -0.00089 -0.00131 1.83491 A11 1.91747 -0.00001 -0.00082 0.00037 -0.00046 1.91702 A12 1.90228 0.00021 -0.00007 0.00102 0.00095 1.90323 A13 1.90227 0.00021 -0.00007 0.00102 0.00095 1.90323 A14 1.91747 -0.00001 -0.00083 0.00037 -0.00046 1.91701 A15 1.97417 -0.00022 0.00419 -0.00200 0.00219 1.97636 A16 1.83622 -0.00010 -0.00042 -0.00089 -0.00131 1.83491 A17 1.92942 -0.00006 -0.00383 0.00023 -0.00359 1.92583 A18 1.89926 0.00018 0.00061 0.00136 0.00196 1.90122 A19 2.00999 0.00003 0.00241 -0.00040 0.00200 2.01199 A20 2.15375 -0.00003 -0.00193 0.00034 -0.00159 2.15216 A21 2.11937 -0.00000 -0.00046 0.00006 -0.00040 2.11897 A22 2.16339 0.00008 0.00041 0.00041 0.00082 2.16421 A23 2.14841 0.00012 0.00036 0.00053 0.00089 2.14930 A24 1.97138 -0.00020 -0.00077 -0.00094 -0.00171 1.96968 D1 3.13731 0.00004 -0.00089 0.00192 0.00103 3.13835 D2 -0.01841 0.00006 0.00088 0.00147 0.00235 -0.01606 D3 -0.00378 0.00001 -0.00099 0.00117 0.00019 -0.00359 D4 3.12368 0.00003 0.00079 0.00072 0.00151 3.12518 D5 -1.49033 0.00000 0.07795 0.00032 0.07827 -1.41206 D6 0.51801 -0.00004 0.07568 0.00015 0.07583 0.59384 D7 2.65669 0.00003 0.07575 0.00022 0.07596 2.73265 D8 1.63794 0.00002 0.07960 -0.00010 0.07950 1.71744 D9 -2.63691 -0.00002 0.07733 -0.00027 0.07706 -2.55985 D10 -0.49823 0.00005 0.07741 -0.00021 0.07719 -0.42104 D11 -2.80525 0.00001 -0.03165 0.00027 -0.03139 -2.83664 D12 -0.80177 0.00000 -0.03265 -0.00003 -0.03268 -0.83445 D13 1.32421 0.00008 -0.02958 0.00061 -0.02897 1.29524 D14 1.35196 -0.00007 -0.03471 -0.00037 -0.03508 1.31687 D15 -2.92775 -0.00008 -0.03571 -0.00066 -0.03637 -2.96412 D16 -0.80177 0.00000 -0.03264 -0.00003 -0.03267 -0.83444 D17 -0.65153 -0.00007 -0.03372 -0.00007 -0.03379 -0.68532 D18 1.35196 -0.00007 -0.03472 -0.00037 -0.03508 1.31687 D19 -2.80525 0.00001 -0.03165 0.00027 -0.03138 -2.83663 D20 -0.49787 0.00005 0.07749 -0.00022 0.07727 -0.42060 D21 2.65705 0.00003 0.07583 0.00021 0.07604 2.73309 D22 -2.63655 -0.00002 0.07742 -0.00028 0.07714 -2.55940 D23 0.51837 -0.00004 0.07576 0.00015 0.07591 0.59428 D24 1.63831 0.00002 0.07969 -0.00011 0.07958 1.71789 D25 -1.48996 0.00000 0.07803 0.00032 0.07835 -1.41161 D26 -0.01842 0.00006 0.00089 0.00147 0.00236 -0.01606 D27 3.12367 0.00003 0.00080 0.00072 0.00151 3.12519 D28 3.13731 0.00004 -0.00090 0.00193 0.00104 3.13835 D29 -0.00378 0.00001 -0.00099 0.00117 0.00019 -0.00359 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.136713 0.001800 NO RMS Displacement 0.050754 0.001200 NO Predicted change in Energy=-7.521003D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915678 -0.352127 0.067520 2 1 0 -3.463854 0.485379 -0.336505 3 1 0 -3.559015 -1.151254 0.404285 4 6 0 -1.587171 -0.404408 0.146452 5 1 0 -1.075825 -1.272999 0.566426 6 6 0 -0.688960 0.695117 -0.338982 7 1 0 -0.567835 0.602203 -1.440603 8 1 0 -1.169693 1.683531 -0.182618 9 6 0 0.688909 0.695285 0.338519 10 1 0 1.169583 1.683669 0.181785 11 1 0 0.567781 0.602780 1.440175 12 6 0 1.587206 -0.404355 -0.146494 13 1 0 1.075952 -1.272961 -0.566546 14 6 0 2.915690 -0.352145 -0.067122 15 1 0 3.463780 0.485370 0.337000 16 1 0 3.559093 -1.151347 -0.403583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079420 0.000000 3 H 1.079768 1.798997 0.000000 4 C 1.331876 2.132347 2.124247 0.000000 5 H 2.117067 3.099977 2.491455 1.091927 0.000000 6 C 2.494040 2.782810 3.492671 1.500461 2.200661 7 H 2.949160 3.101548 3.927516 2.138002 2.793314 8 H 2.693499 2.592764 3.753575 2.154545 3.051385 9 C 3.763450 4.212500 4.632375 2.535104 2.653369 10 H 4.565838 4.813861 5.517784 3.458469 3.732518 11 H 3.864002 4.407319 4.602190 2.707760 2.642617 12 C 4.508270 5.132342 5.229227 3.187866 2.890421 13 H 4.145248 4.873860 4.737114 2.890497 2.431825 14 C 5.832922 6.439922 6.540842 4.508226 4.145063 15 H 6.439837 6.960296 7.211291 5.132263 4.873655 16 H 6.540898 7.211460 7.163806 5.229196 4.736896 6 7 8 9 10 6 C 0.000000 7 H 1.112148 0.000000 8 H 1.110187 1.764661 0.000000 9 C 1.535426 2.180217 2.168551 0.000000 10 H 2.168552 2.611577 2.367488 1.110187 0.000000 11 H 2.180212 3.096532 2.611570 1.112149 1.764662 12 C 2.535118 2.707782 3.458477 1.500461 2.154534 13 H 2.653306 2.642395 3.732448 2.200668 3.051299 14 C 3.763532 3.864218 4.565925 2.494034 2.693581 15 H 4.212624 4.407657 4.814007 2.782800 2.592942 16 H 4.632447 4.602378 5.517859 3.492667 3.753629 11 12 13 14 15 11 H 0.000000 12 C 2.138005 0.000000 13 H 2.793488 1.091926 0.000000 14 C 2.948983 1.331877 2.117065 0.000000 15 H 3.101224 2.132347 3.099976 1.079420 0.000000 16 H 3.927385 2.124248 2.491453 1.079767 1.798997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.79D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.916243 -0.351230 0.035391 2 1 0 -3.459943 0.486374 -0.374437 3 1 0 -3.563246 -1.150436 0.364870 4 6 0 -1.588685 -0.403536 0.128913 5 1 0 -1.081989 -1.272229 0.554277 6 6 0 -0.685189 0.696102 -0.346352 7 1 0 -0.551959 0.603450 -1.446597 8 1 0 -1.167610 1.684480 -0.195048 9 6 0 0.685147 0.696102 0.346258 10 1 0 1.167517 1.684521 0.195055 11 1 0 0.551914 0.603333 1.446493 12 6 0 1.588721 -0.403426 -0.129112 13 1 0 1.082115 -1.271930 -0.554968 14 6 0 2.916252 -0.351241 -0.035125 15 1 0 3.459867 0.486176 0.375199 16 1 0 3.563315 -1.150365 -0.364683 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5961249 1.4856770 1.3932002 Leave Link 202 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.533308895 ECS= 2.824208841 EG= 0.286850925 EHC= 0.000480658 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.644849318 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 136.6437928557 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 1.3 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 10:36:56 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 10:36:56 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000010 -0.001094 -0.000001 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:56 2020, MaxMem= 8126464000 cpu: 1.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.351925711430567E-01 DIIS: error= 3.64D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.351925711430567E-01 IErMin= 1 ErrMin= 3.64D-03 ErrMax= 3.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-04 BMatP= 8.62D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.64D-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=1.86D-03 MaxDP=1.28D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.313680491858861E-01 Delta-E= -0.003824521957 Rises=F Damp=F DIIS: error= 1.95D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.313680491858861E-01 IErMin= 2 ErrMin= 1.95D-03 ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 8.62D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02 Coeff-Com: -0.822D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.806D+00 0.181D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.73D-03 MaxDP=1.23D-02 DE=-3.82D-03 OVMax= 1.57D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300716622572281E-01 Delta-E= -0.001296386929 Rises=F Damp=F DIIS: error= 3.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300716622572281E-01 IErMin= 3 ErrMin= 3.32D-04 ErrMax= 3.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-06 BMatP= 1.97D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.32D-03 Coeff-Com: 0.475D+00-0.114D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.473D+00-0.114D+01 0.167D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.42D-04 MaxDP=2.25D-03 DE=-1.30D-03 OVMax= 3.98D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300298016060765E-01 Delta-E= -0.000041860651 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300298016060765E-01 IErMin= 4 ErrMin= 5.08D-05 ErrMax= 5.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 5.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D+00 0.578D+00-0.936D+00 0.160D+01 Coeff: -0.237D+00 0.578D+00-0.936D+00 0.160D+01 Gap= 0.416 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=2.84D-04 DE=-4.19D-05 OVMax= 7.23D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300285296833067E-01 Delta-E= -0.000001271923 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300285296833067E-01 IErMin= 5 ErrMin= 1.24D-05 ErrMax= 1.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-09 BMatP= 1.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.913D-01-0.222D+00 0.367D+00-0.750D+00 0.151D+01 Coeff: 0.913D-01-0.222D+00 0.367D+00-0.750D+00 0.151D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=7.14D-05 DE=-1.27D-06 OVMax= 1.72D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300284634591605E-01 Delta-E= -0.000000066224 Rises=F Damp=F DIIS: error= 3.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300284634591605E-01 IErMin= 6 ErrMin= 3.33D-06 ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-10 BMatP= 8.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.627D-01-0.104D+00 0.226D+00-0.648D+00 0.149D+01 Coeff: -0.257D-01 0.627D-01-0.104D+00 0.226D+00-0.648D+00 0.149D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.51D-06 MaxDP=2.19D-05 DE=-6.62D-08 OVMax= 4.85D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300284587142983E-01 Delta-E= -0.000000004745 Rises=F Damp=F DIIS: error= 8.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300284587142983E-01 IErMin= 7 ErrMin= 8.63D-07 ErrMax= 8.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 6.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.441D-02-0.108D-01 0.179D-01-0.425D-01 0.160D+00-0.599D+00 Coeff-Com: 0.147D+01 Coeff: 0.441D-02-0.108D-01 0.179D-01-0.425D-01 0.160D+00-0.599D+00 Coeff: 0.147D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.33D-07 MaxDP=4.80D-06 DE=-4.74D-09 OVMax= 9.63D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300284584670862E-01 Delta-E= -0.000000000247 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300284584670862E-01 IErMin= 8 ErrMin= 1.33D-07 ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 3.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-03 0.122D-02-0.208D-02 0.569D-02-0.274D-01 0.132D+00 Coeff-Com: -0.444D+00 0.133D+01 Coeff: -0.499D-03 0.122D-02-0.208D-02 0.569D-02-0.274D-01 0.132D+00 Coeff: -0.444D+00 0.133D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=5.71D-07 DE=-2.47D-10 OVMax= 8.89D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300284584615156E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300284584615156E-01 IErMin= 9 ErrMin= 2.87D-08 ErrMax= 2.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-14 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.251D-03 0.443D-03-0.144D-02 0.837D-02-0.468D-01 Coeff-Com: 0.175D+00-0.675D+00 0.154D+01 Coeff: 0.102D-03-0.251D-03 0.443D-03-0.144D-02 0.837D-02-0.468D-01 Coeff: 0.175D+00-0.675D+00 0.154D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=2.25D-07 DE=-5.57D-12 OVMax= 1.72D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300284584611177E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.83D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300284584611177E-01 IErMin=10 ErrMin= 9.83D-09 ErrMax= 9.83D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-15 BMatP= 6.65D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-05 0.240D-04-0.521D-04 0.310D-03-0.256D-02 0.165D-01 Coeff-Com: -0.660D-01 0.279D+00-0.832D+00 0.160D+01 Coeff: -0.935D-05 0.240D-04-0.521D-04 0.310D-03-0.256D-02 0.165D-01 Coeff: -0.660D-01 0.279D+00-0.832D+00 0.160D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.82D-09 MaxDP=1.09D-07 DE=-3.98D-13 OVMax= 6.40D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300284584611E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0006 KE=-5.059563657061D+01 PE=-2.015970669033D+02 EE= 1.155789390767D+02 Leave Link 502 at Thu Oct 1 10:36:57 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 10:36:57 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 10:36:57 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral 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 10:36:57 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.60949071D-06 1.48008547D-01-3.20714504D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030961 -0.000041171 0.000011446 2 1 -0.000044088 -0.000005107 -0.000027704 3 1 -0.000039935 0.000041457 0.000026074 4 6 0.000057850 -0.000069931 0.000063970 5 1 -0.000009570 0.000039990 -0.000011965 6 6 0.000031214 0.000046015 -0.000236799 7 1 -0.000014805 0.000089500 0.000127702 8 1 -0.000018183 -0.000100795 -0.000039468 9 6 -0.000031304 0.000046138 0.000237107 10 1 0.000018277 -0.000100696 0.000039497 11 1 0.000014708 0.000089562 -0.000127972 12 6 -0.000057783 -0.000070099 -0.000064013 13 1 0.000009604 0.000039989 0.000012011 14 6 -0.000030928 -0.000041303 -0.000011412 15 1 0.000044054 -0.000005071 0.000027736 16 1 0.000039928 0.000041523 -0.000026211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237107 RMS 0.000070582 Leave Link 716 at Thu Oct 1 10:36:57 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 0.000162726 RMS 0.000054214 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54214D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.13D-05 DEPred=-7.52D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 2.8094D+00 8.5785D-01 Trust test= 1.51D+00 RLast= 2.86D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00143 0.00635 0.01707 0.01731 Eigenvalues --- 0.03083 0.03195 0.03195 0.03222 0.03830 Eigenvalues --- 0.03904 0.05133 0.05313 0.09497 0.10132 Eigenvalues --- 0.12282 0.12937 0.14518 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16243 0.21244 0.21894 Eigenvalues --- 0.22000 0.22435 0.31363 0.32193 0.34536 Eigenvalues --- 0.35288 0.35371 0.35442 0.36521 0.36547 Eigenvalues --- 0.36633 0.36779 0.36800 0.36933 0.38740 Eigenvalues --- 0.62837 0.84444 Eigenvalue 1 is 6.38D-05 Eigenvector: D24 D8 D25 D5 D20 1 0.28768 0.28736 0.28543 0.28513 0.28096 D10 D22 D9 D21 D7 1 0.28064 0.28060 0.28028 0.27872 0.27841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-6.62424081D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.13D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2652575577D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 8.79D-11 Info= 0 Equed=R FErr= 3.97D-06 BErr= 8.65D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.08D-10 Info= 0 Equed=R FErr= 8.21D-07 BErr= 6.26D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.68D-10 Info= 0 Equed=R FErr= 4.30D-07 BErr= 7.60D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.64D-08 Info= 0 Equed=R FErr= 2.06D-09 BErr= 5.11D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 8.01D-08 Info= 0 Equed=N FErr= 1.42D-09 BErr= 7.51D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.63D-07 Info= 0 Equed=N FErr= 1.50D-10 BErr= 5.64D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.03D-06 Info= 0 Equed=N FErr= 1.33D-10 BErr= 6.51D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.79D-04 Info= 0 Equed=N FErr= 3.10D-13 BErr= 9.22D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08983 0.38295 -0.47277 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04319619 RMS(Int)= 0.00073834 Iteration 2 RMS(Cart)= 0.00114681 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000381 ITry= 1 IFail=0 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03981 0.00003 -0.00009 0.00010 0.00000 2.03981 R2 2.04046 0.00000 0.00009 -0.00008 0.00001 2.04047 R3 2.51688 0.00005 -0.00007 0.00005 -0.00003 2.51685 R4 2.06344 -0.00004 0.00009 -0.00022 -0.00014 2.06331 R5 2.83546 0.00005 -0.00001 -0.00000 -0.00001 2.83545 R6 2.10166 -0.00014 0.00062 -0.00076 -0.00014 2.10151 R7 2.09795 -0.00009 0.00096 -0.00065 0.00031 2.09826 R8 2.90153 0.00004 -0.00070 -0.00016 -0.00086 2.90068 R9 2.09795 -0.00009 0.00096 -0.00065 0.00031 2.09826 R10 2.10166 -0.00014 0.00062 -0.00076 -0.00014 2.10151 R11 2.83546 0.00005 -0.00001 -0.00000 -0.00001 2.83545 R12 2.06344 -0.00004 0.00009 -0.00022 -0.00014 2.06331 R13 2.51688 0.00005 -0.00007 0.00005 -0.00003 2.51686 R14 2.03981 0.00003 -0.00009 0.00010 0.00000 2.03981 R15 2.04046 0.00000 0.00009 -0.00008 0.00001 2.04047 A1 1.96968 -0.00006 -0.00084 -0.00009 -0.00093 1.96875 A2 2.16421 0.00002 0.00049 -0.00006 0.00043 2.16464 A3 2.14930 0.00004 0.00035 0.00015 0.00050 2.14980 A4 2.11897 0.00001 -0.00041 0.00017 -0.00025 2.11873 A5 2.15217 0.00001 -0.00121 0.00011 -0.00110 2.15107 A6 2.01198 -0.00002 0.00164 -0.00028 0.00136 2.01334 A7 1.90121 0.00010 0.00015 0.00099 0.00113 1.90234 A8 1.92584 -0.00001 -0.00241 -0.00015 -0.00256 1.92328 A9 1.97634 -0.00016 0.00314 -0.00166 0.00148 1.97782 A10 1.83491 -0.00005 -0.00080 -0.00021 -0.00102 1.83389 A11 1.91702 0.00002 -0.00036 0.00044 0.00007 1.91708 A12 1.90323 0.00011 -0.00000 0.00071 0.00071 1.90394 A13 1.90323 0.00011 -0.00000 0.00071 0.00071 1.90394 A14 1.91701 0.00002 -0.00036 0.00044 0.00006 1.91707 A15 1.97636 -0.00016 0.00314 -0.00166 0.00148 1.97784 A16 1.83491 -0.00005 -0.00080 -0.00021 -0.00102 1.83389 A17 1.92583 -0.00001 -0.00241 -0.00015 -0.00256 1.92326 A18 1.90122 0.00010 0.00016 0.00099 0.00114 1.90235 A19 2.01199 -0.00002 0.00164 -0.00028 0.00136 2.01335 A20 2.15216 0.00001 -0.00122 0.00011 -0.00110 2.15106 A21 2.11897 0.00001 -0.00041 0.00017 -0.00025 2.11872 A22 2.16421 0.00002 0.00049 -0.00006 0.00043 2.16464 A23 2.14930 0.00004 0.00035 0.00015 0.00050 2.14980 A24 1.96968 -0.00006 -0.00084 -0.00009 -0.00093 1.96875 D1 3.13835 0.00001 -0.00061 0.00089 0.00028 3.13863 D2 -0.01606 0.00003 0.00021 0.00151 0.00172 -0.01434 D3 -0.00359 0.00003 -0.00064 0.00119 0.00055 -0.00304 D4 3.12518 0.00005 0.00018 0.00181 0.00199 3.12717 D5 -1.41206 -0.00000 0.06834 -0.00029 0.06805 -1.34401 D6 0.59384 -0.00001 0.06613 -0.00007 0.06606 0.65990 D7 2.73265 0.00000 0.06658 -0.00044 0.06613 2.79878 D8 1.71744 0.00002 0.06910 0.00029 0.06940 1.78684 D9 -2.55985 0.00001 0.06689 0.00051 0.06741 -2.49244 D10 -0.42104 0.00002 0.06734 0.00014 0.06748 -0.35356 D11 -2.83664 0.00001 -0.01361 0.00014 -0.01347 -2.85011 D12 -0.83445 0.00002 -0.01478 0.00052 -0.01425 -0.84870 D13 1.29524 0.00005 -0.01268 0.00097 -0.01171 1.28353 D14 1.31687 -0.00003 -0.01571 -0.00030 -0.01601 1.30087 D15 -2.96412 -0.00002 -0.01687 0.00008 -0.01679 -2.98091 D16 -0.83444 0.00002 -0.01477 0.00052 -0.01425 -0.84869 D17 -0.68532 -0.00004 -0.01455 -0.00068 -0.01522 -0.70054 D18 1.31687 -0.00003 -0.01571 -0.00030 -0.01601 1.30086 D19 -2.83663 0.00001 -0.01361 0.00015 -0.01347 -2.85009 D20 -0.42060 0.00002 0.06742 0.00014 0.06755 -0.35304 D21 2.73309 0.00000 0.06666 -0.00045 0.06620 2.79929 D22 -2.55940 0.00001 0.06697 0.00051 0.06748 -2.49192 D23 0.59428 -0.00001 0.06620 -0.00008 0.06613 0.66041 D24 1.71789 0.00002 0.06918 0.00029 0.06947 1.78736 D25 -1.41161 -0.00000 0.06842 -0.00030 0.06812 -1.34350 D26 -0.01606 0.00003 0.00021 0.00151 0.00172 -0.01433 D27 3.12519 0.00005 0.00018 0.00181 0.00200 3.12718 D28 3.13835 0.00001 -0.00062 0.00089 0.00028 3.13863 D29 -0.00359 0.00003 -0.00064 0.00119 0.00055 -0.00304 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.135380 0.001800 NO RMS Displacement 0.043363 0.001200 NO Predicted change in Energy=-4.308488D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908826 -0.374567 0.055802 2 1 0 -3.463473 0.435569 -0.392748 3 1 0 -3.544676 -1.175363 0.402685 4 6 0 -1.582325 -0.394157 0.173570 5 1 0 -1.064920 -1.236033 0.637987 6 6 0 -0.695906 0.709514 -0.323956 7 1 0 -0.598351 0.625349 -1.428541 8 1 0 -1.177033 1.695120 -0.150821 9 6 0 0.695853 0.709687 0.323459 10 1 0 1.176913 1.695260 0.149940 11 1 0 0.598294 0.625951 1.428076 12 6 0 1.582374 -0.394098 -0.173632 13 1 0 1.065091 -1.235973 -0.638187 14 6 0 2.908830 -0.374595 -0.055351 15 1 0 3.463361 0.435535 0.393353 16 1 0 3.544757 -1.175462 -0.401928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079422 0.000000 3 H 1.079772 1.798447 0.000000 4 C 1.331862 2.132575 2.124522 0.000000 5 H 2.116849 3.099955 2.491633 1.091855 0.000000 6 C 2.493284 2.781943 3.492314 1.500453 2.201513 7 H 2.922567 3.052508 3.908552 2.138774 2.820100 8 H 2.706549 2.621604 3.761885 2.152805 3.037506 9 C 3.773719 4.229431 4.641312 2.535949 2.642929 10 H 4.581082 4.838855 5.531524 3.461159 3.722430 11 H 3.896673 4.455288 4.632532 2.714683 2.618683 12 C 4.497098 5.118293 5.218156 3.183688 2.894088 13 H 4.125004 4.833444 4.726207 2.894204 2.483056 14 C 5.818718 6.432453 6.519107 4.497029 4.124741 15 H 6.432338 6.971297 7.190803 5.118168 4.833147 16 H 6.519178 7.191022 7.134946 5.218104 4.725909 6 7 8 9 10 6 C 0.000000 7 H 1.112073 0.000000 8 H 1.110351 1.764044 0.000000 9 C 1.534972 2.179812 2.168806 0.000000 10 H 2.168807 2.605355 2.373082 1.110352 0.000000 11 H 2.179806 3.097131 2.605345 1.112074 1.764045 12 C 2.535964 2.714706 3.461167 1.500453 2.152792 13 H 2.642871 2.618438 3.722359 2.201521 3.037396 14 C 3.773799 3.896904 4.581169 2.493278 2.706655 15 H 4.229550 4.455652 4.839001 2.781932 2.621832 16 H 4.641383 4.632731 5.531600 3.492310 3.761953 11 12 13 14 15 11 H 0.000000 12 C 2.138780 0.000000 13 H 2.820302 1.091854 0.000000 14 C 2.922367 1.331862 2.116847 0.000000 15 H 3.052134 2.132575 3.099953 1.079422 0.000000 16 H 3.908408 2.124523 2.491630 1.079772 1.798447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 5.84D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909253 -0.374153 0.024933 2 1 0 -3.459122 0.436103 -0.429248 3 1 0 -3.548738 -1.175039 0.364856 4 6 0 -1.584073 -0.393778 0.156727 5 1 0 -1.071612 -1.235777 0.626373 6 6 0 -0.692437 0.710022 -0.331098 7 1 0 -0.583198 0.626149 -1.434610 8 1 0 -1.175370 1.695584 -0.162803 9 6 0 0.692391 0.710020 0.331011 10 1 0 1.175261 1.695638 0.162854 11 1 0 0.583147 0.625992 1.434512 12 6 0 1.584123 -0.393636 -0.156961 13 1 0 1.071786 -1.235387 -0.627187 14 6 0 2.909254 -0.374168 -0.024644 15 1 0 3.459004 0.435842 0.430119 16 1 0 3.548813 -1.174946 -0.364683 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3663275 1.4907154 1.3954810 Leave Link 202 at Thu Oct 1 10:36:57 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.535760567 ECS= 2.824411050 EG= 0.286822588 EHC= 0.000480710 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.647474915 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 136.6464184520 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 10:36:57 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 10:36:57 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 10:36:57 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_gauche4.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000775 -0.000001 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:57 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= 0.341034695826750E-01 DIIS: error= 3.42D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.341034695826750E-01 IErMin= 1 ErrMin= 3.42D-03 ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-04 BMatP= 6.47D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-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=1.66D-03 MaxDP=1.16D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.311284892667629E-01 Delta-E= -0.002974980316 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.311284892667629E-01 IErMin= 2 ErrMin= 1.82D-03 ErrMax= 1.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 6.47D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: -0.862D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.846D+00 0.185D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.61D-03 MaxDP=1.12D-02 DE=-2.97D-03 OVMax= 1.49D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300579158437415E-01 Delta-E= -0.001070573423 Rises=F Damp=F DIIS: error= 2.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300579158437415E-01 IErMin= 3 ErrMin= 2.64D-04 ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-06 BMatP= 1.56D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 Coeff-Com: 0.499D+00-0.117D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.497D+00-0.117D+01 0.167D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=1.82D-03 DE=-1.07D-03 OVMax= 3.49D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300248193300092E-01 Delta-E= -0.000033096514 Rises=F Damp=F DIIS: error= 4.19D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300248193300092E-01 IErMin= 4 ErrMin= 4.19D-05 ErrMax= 4.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 4.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D+00 0.607D+00-0.948D+00 0.160D+01 Coeff: -0.257D+00 0.607D+00-0.948D+00 0.160D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=2.53D-04 DE=-3.31D-05 OVMax= 6.51D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300238933417347E-01 Delta-E= -0.000000925988 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300238933417347E-01 IErMin= 5 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D+00-0.250D+00 0.397D+00-0.812D+00 0.156D+01 Coeff: 0.106D+00-0.250D+00 0.397D+00-0.812D+00 0.156D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=7.02D-05 DE=-9.26D-07 OVMax= 1.71D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300238363588505E-01 Delta-E= -0.000000056983 Rises=F Damp=F DIIS: error= 2.88D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300238363588505E-01 IErMin= 6 ErrMin= 2.88D-06 ErrMax= 2.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-10 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01 0.595D-01-0.950D-01 0.210D+00-0.589D+00 0.144D+01 Coeff: -0.251D-01 0.595D-01-0.950D-01 0.210D+00-0.589D+00 0.144D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=1.74D-05 DE=-5.70D-08 OVMax= 3.87D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300238331310254E-01 Delta-E= -0.000000003228 Rises=F Damp=F DIIS: error= 7.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300238331310254E-01 IErMin= 7 ErrMin= 7.39D-07 ErrMax= 7.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 4.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D-02-0.874D-02 0.142D-01-0.358D-01 0.143D+00-0.580D+00 Coeff-Com: 0.146D+01 Coeff: 0.368D-02-0.874D-02 0.142D-01-0.358D-01 0.143D+00-0.580D+00 Coeff: 0.146D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.30D-07 MaxDP=4.04D-06 DE=-3.23D-09 OVMax= 6.12D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300238329800493E-01 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 7.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300238329800493E-01 IErMin= 8 ErrMin= 7.30D-08 ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-13 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03 0.706D-03-0.121D-02 0.424D-02-0.255D-01 0.133D+00 Coeff-Com: -0.439D+00 0.133D+01 Coeff: -0.295D-03 0.706D-03-0.121D-02 0.424D-02-0.255D-01 0.133D+00 Coeff: -0.439D+00 0.133D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=3.76D-07 DE=-1.51D-10 OVMax= 5.91D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300238329766955E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.17D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300238329766955E-01 IErMin= 9 ErrMin= 2.17D-08 ErrMax= 2.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-14 BMatP= 5.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-04-0.182D-03 0.335D-03-0.149D-02 0.107D-01-0.599D-01 Coeff-Com: 0.211D+00-0.777D+00 0.162D+01 Coeff: 0.753D-04-0.182D-03 0.335D-03-0.149D-02 0.107D-01-0.599D-01 Coeff: 0.211D+00-0.777D+00 0.162D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.48D-08 MaxDP=2.12D-07 DE=-3.35D-12 OVMax= 1.63D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300238329764397E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.66D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300238329764397E-01 IErMin=10 ErrMin= 9.66D-09 ErrMax= 9.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-15 BMatP= 4.60D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05 0.473D-05-0.291D-04 0.431D-03-0.443D-02 0.273D-01 Coeff-Com: -0.100D+00 0.399D+00-0.107D+01 0.175D+01 Coeff: -0.121D-05 0.473D-05-0.291D-04 0.431D-03-0.443D-02 0.273D-01 Coeff: -0.100D+00 0.399D+00-0.107D+01 0.175D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.23D-07 DE=-2.56D-13 OVMax= 7.66D-08 Cycle 11 Pass 1 IDiag 3: E= 0.300238329764966E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.06D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.300238329764397E-01 IErMin=11 ErrMin= 3.06D-09 ErrMax= 3.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-16 BMatP= 5.06D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.386D-05-0.102D-04 0.280D-04-0.256D-03 0.245D-02-0.149D-01 Coeff-Com: 0.547D-01-0.220D+00 0.629D+00-0.129D+01 0.184D+01 Coeff: 0.386D-05-0.102D-04 0.280D-04-0.256D-03 0.245D-02-0.149D-01 Coeff: 0.547D-01-0.220D+00 0.629D+00-0.129D+01 0.184D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=4.57D-08 DE= 5.68D-14 OVMax= 2.73D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300238329765E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0006 KE=-5.059769836244D+01 PE=-2.016004228496D+02 EE= 1.155817265930D+02 Leave Link 502 at Thu Oct 1 10:36:57 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 10:36:58 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 10:36:58 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 10:36:58 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-2.46012833D-06 1.58883442D-01-4.01153224D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145056 -0.000029275 0.000016506 2 1 0.000012142 0.000015247 -0.000041540 3 1 0.000016055 0.000015668 0.000030801 4 6 0.000086577 -0.000105328 0.000084776 5 1 0.000038002 0.000016893 -0.000015850 6 6 -0.000062700 0.000102329 -0.000339284 7 1 0.000020732 0.000065318 0.000107685 8 1 0.000006247 -0.000080972 0.000015652 9 6 0.000062677 0.000102492 0.000339547 10 1 -0.000006152 -0.000080979 -0.000015656 11 1 -0.000020796 0.000065385 -0.000107878 12 6 -0.000086480 -0.000105373 -0.000084906 13 1 -0.000038050 0.000016972 0.000015948 14 6 0.000145006 -0.000029282 -0.000016604 15 1 -0.000012164 0.000015223 0.000041632 16 1 -0.000016041 0.000015683 -0.000030829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339547 RMS 0.000092709 Leave Link 716 at Thu Oct 1 10:36:58 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 0.000224496 RMS 0.000062200 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62200D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -4.63D-06 DEPred=-4.31D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 2.8094D+00 7.1372D-01 Trust test= 1.07D+00 RLast= 2.38D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00176 0.00635 0.01686 0.01730 Eigenvalues --- 0.03025 0.03195 0.03195 0.03225 0.03806 Eigenvalues --- 0.03893 0.05285 0.05308 0.09514 0.10293 Eigenvalues --- 0.12190 0.12948 0.14628 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16498 0.21879 0.21893 Eigenvalues --- 0.22000 0.22510 0.31363 0.32203 0.34396 Eigenvalues --- 0.35286 0.35371 0.35442 0.36521 0.36573 Eigenvalues --- 0.36633 0.36785 0.36800 0.36920 0.39493 Eigenvalues --- 0.62837 0.85550 Eigenvalue 1 is 3.69D-05 Eigenvector: D24 D8 D25 D22 D5 1 -0.28351 -0.28320 -0.27844 -0.27817 -0.27815 D9 D20 D10 D23 D6 1 -0.27786 -0.27665 -0.27634 -0.27310 -0.27281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.71839084D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.63D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1905548760D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.03D-11 Info= 0 Equed=R FErr= 3.35D-06 BErr= 1.01D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.40D-10 Info= 0 Equed=R FErr= 6.75D-07 BErr= 7.29D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.94D-08 Info= 0 Equed=R FErr= 3.49D-09 BErr= 8.09D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.73D-08 Info= 0 Equed=R FErr= 2.20D-09 BErr= 8.53D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.68D-08 Info= 0 Equed=N FErr= 4.33D-10 BErr= 6.61D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.56D-07 Info= 0 Equed=N FErr= 1.20D-10 BErr= 8.91D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.22D-06 Info= 0 Equed=N FErr= 2.98D-11 BErr= 3.14D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21845 0.51329 -0.76718 0.03544 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04439862 RMS(Int)= 0.00066369 Iteration 2 RMS(Cart)= 0.00101249 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000254 ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03981 0.00002 -0.00004 0.00005 0.00001 2.03982 R2 2.04047 -0.00001 0.00005 -0.00008 -0.00003 2.04044 R3 2.51685 0.00012 -0.00019 0.00023 0.00004 2.51689 R4 2.06331 -0.00000 -0.00019 0.00004 -0.00016 2.06315 R5 2.83545 0.00008 -0.00007 0.00034 0.00027 2.83572 R6 2.10151 -0.00011 0.00004 -0.00037 -0.00034 2.10118 R7 2.09826 -0.00007 0.00066 -0.00032 0.00033 2.09859 R8 2.90068 0.00008 -0.00163 0.00104 -0.00059 2.90008 R9 2.09826 -0.00007 0.00066 -0.00032 0.00034 2.09860 R10 2.10151 -0.00011 0.00003 -0.00037 -0.00034 2.10118 R11 2.83545 0.00008 -0.00007 0.00034 0.00027 2.83572 R12 2.06331 -0.00000 -0.00019 0.00004 -0.00016 2.06315 R13 2.51686 0.00012 -0.00019 0.00023 0.00004 2.51689 R14 2.03981 0.00002 -0.00004 0.00005 0.00001 2.03982 R15 2.04047 -0.00001 0.00005 -0.00008 -0.00003 2.04044 A1 1.96875 0.00003 -0.00140 0.00073 -0.00067 1.96808 A2 2.16464 -0.00002 0.00066 -0.00041 0.00025 2.16489 A3 2.14980 -0.00000 0.00074 -0.00032 0.00042 2.15022 A4 2.11873 0.00003 -0.00032 0.00021 -0.00011 2.11862 A5 2.15107 0.00003 -0.00132 0.00022 -0.00110 2.14997 A6 2.01334 -0.00006 0.00165 -0.00042 0.00123 2.01457 A7 1.90234 0.00011 0.00168 0.00029 0.00196 1.90431 A8 1.92328 0.00004 -0.00303 0.00015 -0.00287 1.92041 A9 1.97782 -0.00022 0.00170 -0.00080 0.00090 1.97872 A10 1.83389 -0.00003 -0.00113 0.00053 -0.00060 1.83329 A11 1.91708 0.00003 -0.00030 0.00015 -0.00016 1.91692 A12 1.90394 0.00008 0.00086 -0.00021 0.00065 1.90459 A13 1.90394 0.00008 0.00086 -0.00021 0.00065 1.90459 A14 1.91707 0.00003 -0.00030 0.00015 -0.00016 1.91691 A15 1.97784 -0.00022 0.00170 -0.00080 0.00090 1.97874 A16 1.83389 -0.00003 -0.00113 0.00053 -0.00060 1.83329 A17 1.92326 0.00004 -0.00303 0.00015 -0.00288 1.92038 A18 1.90235 0.00011 0.00168 0.00029 0.00197 1.90432 A19 2.01335 -0.00006 0.00166 -0.00043 0.00123 2.01458 A20 2.15106 0.00003 -0.00133 0.00023 -0.00110 2.14996 A21 2.11872 0.00003 -0.00032 0.00021 -0.00011 2.11861 A22 2.16464 -0.00002 0.00066 -0.00041 0.00025 2.16489 A23 2.14980 -0.00000 0.00074 -0.00032 0.00042 2.15022 A24 1.96875 0.00003 -0.00140 0.00073 -0.00067 1.96808 D1 3.13863 0.00002 0.00087 -0.00013 0.00074 3.13936 D2 -0.01434 0.00003 0.00210 0.00070 0.00279 -0.01155 D3 -0.00304 0.00002 0.00031 0.00053 0.00084 -0.00221 D4 3.12717 0.00004 0.00153 0.00136 0.00289 3.13006 D5 -1.34401 -0.00003 0.06755 -0.00073 0.06682 -1.27719 D6 0.65990 0.00002 0.06548 0.00015 0.06562 0.72552 D7 2.79878 -0.00000 0.06555 -0.00059 0.06496 2.86374 D8 1.78684 -0.00002 0.06869 0.00006 0.06875 1.85559 D9 -2.49244 0.00003 0.06662 0.00094 0.06756 -2.42488 D10 -0.35356 0.00001 0.06670 0.00021 0.06690 -0.28666 D11 -2.85011 -0.00002 -0.02510 -0.00020 -0.02530 -2.87541 D12 -0.84870 0.00001 -0.02614 0.00039 -0.02575 -0.87445 D13 1.28353 0.00002 -0.02301 0.00032 -0.02269 1.26084 D14 1.30087 -0.00003 -0.02823 -0.00013 -0.02835 1.27252 D15 -2.98091 -0.00001 -0.02926 0.00047 -0.02880 -3.00971 D16 -0.84869 0.00001 -0.02613 0.00039 -0.02574 -0.87443 D17 -0.70054 -0.00006 -0.02719 -0.00072 -0.02791 -0.72845 D18 1.30086 -0.00003 -0.02823 -0.00013 -0.02835 1.27251 D19 -2.85009 -0.00002 -0.02509 -0.00020 -0.02530 -2.87539 D20 -0.35304 0.00001 0.06677 0.00021 0.06697 -0.28608 D21 2.79929 -0.00000 0.06562 -0.00059 0.06502 2.86431 D22 -2.49192 0.00003 0.06669 0.00094 0.06763 -2.42429 D23 0.66041 0.00002 0.06554 0.00015 0.06569 0.72610 D24 1.78736 -0.00002 0.06876 0.00006 0.06883 1.85619 D25 -1.34350 -0.00003 0.06761 -0.00073 0.06688 -1.27661 D26 -0.01433 0.00003 0.00210 0.00070 0.00280 -0.01153 D27 3.12718 0.00004 0.00154 0.00136 0.00290 3.13009 D28 3.13863 0.00002 0.00087 -0.00013 0.00074 3.13937 D29 -0.00304 0.00002 0.00031 0.00053 0.00084 -0.00220 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.115918 0.001800 NO RMS Displacement 0.044496 0.001200 NO Predicted change in Energy=-3.765319D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896887 -0.401277 0.043378 2 1 0 -3.458733 0.380984 -0.444019 3 1 0 -3.522823 -1.206683 0.397494 4 6 0 -1.573955 -0.384380 0.196602 5 1 0 -1.049292 -1.199262 0.699259 6 6 0 -0.702805 0.728253 -0.308317 7 1 0 -0.629294 0.659107 -1.415622 8 1 0 -1.186128 1.708679 -0.112264 9 6 0 0.702753 0.728432 0.307787 10 1 0 1.186001 1.708817 0.111335 11 1 0 0.629234 0.659736 1.415119 12 6 0 1.574017 -0.384315 -0.196682 13 1 0 1.049511 -1.199180 -0.699528 14 6 0 2.896881 -0.401313 -0.042878 15 1 0 3.458577 0.380925 0.444729 16 1 0 3.522906 -1.206786 -0.396682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079426 0.000000 3 H 1.079756 1.798037 0.000000 4 C 1.331882 2.132737 2.124765 0.000000 5 H 2.116734 3.099946 2.491881 1.091772 0.000000 6 C 2.492693 2.781034 3.492083 1.500598 2.202402 7 H 2.897425 3.004512 3.891153 2.140214 2.846516 8 H 2.720814 2.652842 3.770852 2.150977 3.022153 9 C 3.782004 4.243100 4.648463 2.536555 2.634182 10 H 4.596421 4.862625 5.545723 3.464982 3.714716 11 H 3.929497 4.499509 4.664618 2.725620 2.604953 12 C 4.477376 5.096610 5.196836 3.172444 2.889394 13 H 4.094217 4.783981 4.702100 2.889554 2.522217 14 C 5.794409 6.416131 6.484993 4.477277 4.093870 15 H 6.415983 6.974171 7.159795 5.096434 4.783582 16 H 6.485078 7.160066 7.090346 5.196761 4.701717 6 7 8 9 10 6 C 0.000000 7 H 1.111895 0.000000 8 H 1.110528 1.763635 0.000000 9 C 1.534659 2.179287 2.169147 0.000000 10 H 2.169148 2.593990 2.382644 1.110530 0.000000 11 H 2.179279 3.097901 2.593978 1.111895 1.763636 12 C 2.536570 2.725642 3.464989 1.500598 2.150961 13 H 2.634132 2.604690 3.714647 2.202410 3.022015 14 C 3.782078 3.929736 4.596503 2.492687 2.720945 15 H 4.243208 4.499887 4.862763 2.781022 2.653121 16 H 4.648529 4.664822 5.545794 3.492078 3.770935 11 12 13 14 15 11 H 0.000000 12 C 2.140224 0.000000 13 H 2.846741 1.091772 0.000000 14 C 2.897206 1.331883 2.116732 0.000000 15 H 3.004093 2.132736 3.099944 1.079426 0.000000 16 H 3.890998 2.124765 2.491878 1.079755 1.798037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.40D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897169 -0.401257 0.015495 2 1 0 -3.454316 0.381146 -0.477041 3 1 0 -3.526471 -1.206765 0.363357 4 6 0 -1.575767 -0.384407 0.181404 5 1 0 -1.055949 -1.199436 0.688833 6 6 0 -0.699817 0.728371 -0.314813 7 1 0 -0.615689 0.659547 -1.421382 8 1 0 -1.184999 1.708741 -0.123119 9 6 0 0.699768 0.728369 0.314743 10 1 0 1.184877 1.708810 0.123220 11 1 0 0.615633 0.659351 1.421299 12 6 0 1.575832 -0.384233 -0.181670 13 1 0 1.056173 -1.198951 -0.689761 14 6 0 2.897159 -0.401278 -0.015192 15 1 0 3.454152 0.380817 0.478008 16 1 0 3.526550 -1.206650 -0.363209 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0386708 1.5009148 1.4007828 Leave Link 202 at Thu Oct 1 10:36:58 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.562666238 ECS= 2.824454715 EG= 0.286773287 EHC= 0.000480747 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.674374987 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 136.6733185247 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 10:36:58 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 10:36:58 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 10:36:58 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_gauche4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000887 -0.000001 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:58 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= 0.339646127896174E-01 DIIS: error= 3.30D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.339646127896174E-01 IErMin= 1 ErrMin= 3.30D-03 ErrMax= 3.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-04 BMatP= 6.54D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.30D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.63D-03 MaxDP=1.07D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310498835975750E-01 Delta-E= -0.002914729192 Rises=F Damp=F DIIS: error= 1.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310498835975750E-01 IErMin= 2 ErrMin= 1.69D-03 ErrMax= 1.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 6.54D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.69D-02 Coeff-Com: -0.829D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.815D+00 0.182D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.52D-03 MaxDP=1.02D-02 DE=-2.91D-03 OVMax= 1.34D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300520517421319E-01 Delta-E= -0.000997831855 Rises=F Damp=F DIIS: error= 2.90D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300520517421319E-01 IErMin= 3 ErrMin= 2.90D-04 ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-06 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 Coeff-Com: 0.483D+00-0.115D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.481D+00-0.115D+01 0.167D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.98D-04 MaxDP=1.83D-03 DE=-9.98D-04 OVMax= 3.25D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300205627615924E-01 Delta-E= -0.000031488981 Rises=F Damp=F DIIS: error= 4.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300205627615924E-01 IErMin= 4 ErrMin= 4.21D-05 ErrMax= 4.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 4.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D+00 0.593D+00-0.947D+00 0.160D+01 Coeff: -0.246D+00 0.593D+00-0.947D+00 0.160D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=2.79D-04 DE=-3.15D-05 OVMax= 6.13D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300196488455526E-01 Delta-E= -0.000000913916 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300196488455526E-01 IErMin= 5 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D+00-0.256D+00 0.415D+00-0.825D+00 0.156D+01 Coeff: 0.106D+00-0.256D+00 0.415D+00-0.825D+00 0.156D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=6.39D-05 DE=-9.14D-07 OVMax= 1.56D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300195983066658E-01 Delta-E= -0.000000050539 Rises=F Damp=F DIIS: error= 2.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300195983066658E-01 IErMin= 6 ErrMin= 2.72D-06 ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-10 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-01 0.704D-01-0.115D+00 0.242D+00-0.639D+00 0.147D+01 Coeff: -0.291D-01 0.704D-01-0.115D+00 0.242D+00-0.639D+00 0.147D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=1.78D-05 DE=-5.05D-08 OVMax= 3.84D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300195950490547E-01 Delta-E= -0.000000003258 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300195950490547E-01 IErMin= 7 ErrMin= 7.35D-07 ErrMax= 7.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 4.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-02-0.938D-02 0.155D-01-0.360D-01 0.134D+00-0.552D+00 Coeff-Com: 0.144D+01 Coeff: 0.387D-02-0.938D-02 0.155D-01-0.360D-01 0.134D+00-0.552D+00 Coeff: 0.144D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.75D-07 MaxDP=4.01D-06 DE=-3.26D-09 OVMax= 7.18D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300195948837825E-01 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 9.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300195948837825E-01 IErMin= 8 ErrMin= 9.55D-08 ErrMax= 9.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-13 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-03 0.693D-03-0.121D-02 0.370D-02-0.222D-01 0.127D+00 Coeff-Com: -0.446D+00 0.134D+01 Coeff: -0.283D-03 0.693D-03-0.121D-02 0.370D-02-0.222D-01 0.127D+00 Coeff: -0.446D+00 0.134D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.36D-08 MaxDP=4.23D-07 DE=-1.65D-10 OVMax= 6.98D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300195948800592E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300195948800592E-01 IErMin= 9 ErrMin= 2.55D-08 ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-14 BMatP= 6.50D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.620D-04-0.155D-03 0.293D-03-0.117D-02 0.909D-02-0.581D-01 Coeff-Com: 0.216D+00-0.789D+00 0.162D+01 Coeff: 0.620D-04-0.155D-03 0.293D-03-0.117D-02 0.909D-02-0.581D-01 Coeff: 0.216D+00-0.789D+00 0.162D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.69D-08 MaxDP=2.32D-07 DE=-3.72D-12 OVMax= 1.78D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300195948796045E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.37D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300195948796045E-01 IErMin=10 ErrMin= 9.37D-09 ErrMax= 9.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-15 BMatP= 5.15D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-04-0.244D-04 0.199D-04 0.227D-03-0.352D-02 0.257D-01 Coeff-Com: -0.998D-01 0.389D+00-0.101D+01 0.170D+01 Coeff: 0.111D-04-0.244D-04 0.199D-04 0.227D-03-0.352D-02 0.257D-01 Coeff: -0.998D-01 0.389D+00-0.101D+01 0.170D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.95D-09 MaxDP=1.17D-07 DE=-4.55D-13 OVMax= 7.97D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300195948796E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0006 KE=-5.059919260530D+01 PE=-2.016535260103D+02 EE= 1.156094196858D+02 Leave Link 502 at Thu Oct 1 10:36:58 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 10:36:58 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 10:36:59 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 10:36:59 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.38287667D-06 1.71642704D-01-4.63038266D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234674 -0.000026728 -0.000000293 2 1 0.000052958 0.000034080 -0.000039078 3 1 0.000058745 -0.000009946 0.000032587 4 6 0.000075652 -0.000042829 0.000058330 5 1 0.000074557 0.000004570 -0.000002704 6 6 -0.000145848 0.000092736 -0.000319945 7 1 0.000032121 0.000007266 0.000081963 8 1 0.000044542 -0.000059304 0.000045785 9 6 0.000145790 0.000093041 0.000320026 10 1 -0.000044540 -0.000059375 -0.000045786 11 1 -0.000032083 0.000007276 -0.000082039 12 6 -0.000075355 -0.000042842 -0.000058387 13 1 -0.000074701 0.000004709 0.000002737 14 6 0.000234497 -0.000026743 0.000000297 15 1 -0.000052954 0.000034047 0.000039103 16 1 -0.000058707 -0.000009958 -0.000032595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320026 RMS 0.000097911 Leave Link 716 at Thu Oct 1 10:36:59 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 0.000196424 RMS 0.000059403 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .59403D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -4.24D-06 DEPred=-3.77D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 2.8094D+00 7.3470D-01 Trust test= 1.13D+00 RLast= 2.45D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00183 0.00635 0.01700 0.01729 Eigenvalues --- 0.02979 0.03195 0.03195 0.03240 0.03788 Eigenvalues --- 0.03887 0.05305 0.05486 0.09525 0.10443 Eigenvalues --- 0.12269 0.12954 0.14770 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.17121 0.21893 0.22000 Eigenvalues --- 0.22046 0.22407 0.31363 0.32150 0.34315 Eigenvalues --- 0.35297 0.35371 0.35442 0.36521 0.36633 Eigenvalues --- 0.36668 0.36800 0.36811 0.36948 0.39463 Eigenvalues --- 0.62837 0.85580 Eigenvalue 1 is 2.07D-05 Eigenvector: D24 D8 D22 D9 D25 1 -0.28320 -0.28289 -0.27954 -0.27922 -0.27813 D5 D20 D10 D23 D6 1 -0.27784 -0.27673 -0.27642 -0.27447 -0.27417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.91415153D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.24D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1537102255D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.73D-10 Info= 0 Equed=R FErr= 8.06D-07 BErr= 4.64D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 7.62D-09 Info= 0 Equed=R FErr= 6.55D-09 BErr= 7.71D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.70D-08 Info= 0 Equed=R FErr= 2.97D-09 BErr= 8.76D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.75D-08 Info= 0 Equed=N FErr= 7.79D-10 BErr= 4.67D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.44D-08 Info= 0 Equed=N FErr= 6.61D-10 BErr= 6.24D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.96D-07 Info= 0 Equed=N FErr= 6.58D-11 BErr= 7.50D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27057 0.05174 0.07542 -0.37895 -0.01878 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04854007 RMS(Int)= 0.00080530 Iteration 2 RMS(Cart)= 0.00123909 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000332 ITry= 1 IFail=0 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03982 0.00001 -0.00003 0.00002 -0.00001 2.03981 R2 2.04044 -0.00002 0.00003 -0.00008 -0.00006 2.04039 R3 2.51689 0.00012 -0.00010 0.00016 0.00006 2.51695 R4 2.06315 0.00003 -0.00017 0.00006 -0.00010 2.06305 R5 2.83572 0.00003 0.00003 0.00010 0.00013 2.83585 R6 2.10118 -0.00008 -0.00005 -0.00030 -0.00035 2.10082 R7 2.09859 -0.00006 0.00058 -0.00030 0.00029 2.09888 R8 2.90008 0.00010 -0.00126 0.00073 -0.00054 2.89955 R9 2.09860 -0.00006 0.00058 -0.00030 0.00029 2.09888 R10 2.10118 -0.00008 -0.00005 -0.00030 -0.00035 2.10082 R11 2.83572 0.00003 0.00003 0.00010 0.00013 2.83585 R12 2.06315 0.00003 -0.00017 0.00006 -0.00010 2.06305 R13 2.51689 0.00012 -0.00010 0.00016 0.00006 2.51695 R14 2.03982 0.00001 -0.00003 0.00002 -0.00001 2.03981 R15 2.04044 -0.00002 0.00003 -0.00008 -0.00006 2.04039 A1 1.96808 0.00009 -0.00119 0.00090 -0.00028 1.96779 A2 2.16489 -0.00005 0.00055 -0.00048 0.00007 2.16496 A3 2.15022 -0.00004 0.00064 -0.00042 0.00022 2.15043 A4 2.11862 0.00005 -0.00028 0.00028 0.00000 2.11862 A5 2.14997 0.00005 -0.00133 0.00027 -0.00106 2.14891 A6 2.01457 -0.00009 0.00162 -0.00055 0.00107 2.01564 A7 1.90431 0.00008 0.00167 0.00021 0.00188 1.90618 A8 1.92041 0.00006 -0.00311 0.00025 -0.00286 1.91755 A9 1.97872 -0.00020 0.00171 -0.00086 0.00084 1.97956 A10 1.83329 -0.00000 -0.00104 0.00077 -0.00027 1.83302 A11 1.91692 0.00003 -0.00022 0.00007 -0.00016 1.91676 A12 1.90459 0.00003 0.00078 -0.00031 0.00048 1.90507 A13 1.90459 0.00003 0.00078 -0.00031 0.00048 1.90507 A14 1.91691 0.00003 -0.00022 0.00007 -0.00016 1.91675 A15 1.97874 -0.00020 0.00171 -0.00086 0.00084 1.97958 A16 1.83329 -0.00000 -0.00104 0.00077 -0.00027 1.83302 A17 1.92038 0.00006 -0.00312 0.00025 -0.00287 1.91752 A18 1.90432 0.00008 0.00168 0.00021 0.00188 1.90620 A19 2.01458 -0.00009 0.00163 -0.00055 0.00107 2.01565 A20 2.14996 0.00005 -0.00133 0.00027 -0.00106 2.14890 A21 2.11861 0.00005 -0.00028 0.00028 0.00000 2.11861 A22 2.16489 -0.00005 0.00055 -0.00048 0.00007 2.16496 A23 2.15022 -0.00004 0.00064 -0.00042 0.00022 2.15043 A24 1.96808 0.00009 -0.00119 0.00090 -0.00028 1.96779 D1 3.13936 0.00002 0.00067 0.00027 0.00094 3.14030 D2 -0.01155 0.00002 0.00225 0.00046 0.00270 -0.00885 D3 -0.00221 0.00001 0.00045 0.00034 0.00079 -0.00142 D4 3.13006 0.00002 0.00202 0.00053 0.00255 3.13262 D5 -1.27719 -0.00004 0.07358 -0.00059 0.07300 -1.20419 D6 0.72552 0.00004 0.07156 0.00059 0.07215 0.79768 D7 2.86374 -0.00000 0.07148 -0.00024 0.07124 2.93498 D8 1.85559 -0.00003 0.07505 -0.00040 0.07466 1.93025 D9 -2.42488 0.00005 0.07304 0.00077 0.07381 -2.35107 D10 -0.28666 0.00000 0.07295 -0.00005 0.07290 -0.21377 D11 -2.87541 -0.00002 -0.02410 -0.00033 -0.02443 -2.89983 D12 -0.87445 0.00001 -0.02503 0.00045 -0.02458 -0.89902 D13 1.26084 0.00001 -0.02184 0.00018 -0.02166 1.23917 D14 1.27252 -0.00001 -0.02728 -0.00005 -0.02733 1.24518 D15 -3.00971 0.00002 -0.02821 0.00073 -0.02748 -3.03719 D16 -0.87443 0.00001 -0.02502 0.00045 -0.02457 -0.89900 D17 -0.72845 -0.00005 -0.02636 -0.00083 -0.02719 -0.75563 D18 1.27251 -0.00001 -0.02728 -0.00005 -0.02733 1.24518 D19 -2.87539 -0.00002 -0.02409 -0.00033 -0.02442 -2.89981 D20 -0.28608 0.00000 0.07303 -0.00005 0.07298 -0.21310 D21 2.86431 -0.00000 0.07155 -0.00023 0.07131 2.93562 D22 -2.42429 0.00005 0.07312 0.00078 0.07390 -2.35040 D23 0.72610 0.00004 0.07164 0.00059 0.07223 0.79833 D24 1.85619 -0.00003 0.07513 -0.00040 0.07474 1.93093 D25 -1.27661 -0.00004 0.07365 -0.00058 0.07307 -1.20354 D26 -0.01153 0.00002 0.00225 0.00046 0.00271 -0.00882 D27 3.13009 0.00002 0.00203 0.00053 0.00256 3.13264 D28 3.13937 0.00002 0.00067 0.00027 0.00094 3.14031 D29 -0.00220 0.00001 0.00045 0.00034 0.00079 -0.00141 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.127631 0.001800 NO RMS Displacement 0.048691 0.001200 NO Predicted change in Energy=-3.021702D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881841 -0.430354 0.030384 2 1 0 -3.448686 0.319963 -0.499579 3 1 0 -3.497343 -1.240234 0.392407 4 6 0 -1.565085 -0.372712 0.222283 5 1 0 -1.034972 -1.156560 0.766718 6 6 0 -0.709827 0.748293 -0.291417 7 1 0 -0.662278 0.693489 -1.400755 8 1 0 -1.193881 1.723524 -0.071811 9 6 0 0.709776 0.748481 0.290849 10 1 0 1.193743 1.723663 0.070829 11 1 0 0.662218 0.694149 1.400209 12 6 0 1.565166 -0.372638 -0.222384 13 1 0 1.035252 -1.156448 -0.767067 14 6 0 2.881821 -0.430402 -0.029829 15 1 0 3.448471 0.319870 0.500405 16 1 0 3.497427 -1.240346 -0.391532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079421 0.000000 3 H 1.079726 1.797838 0.000000 4 C 1.331914 2.132799 2.124890 0.000000 5 H 2.116717 3.099942 2.492064 1.091718 0.000000 6 C 2.492070 2.779954 3.491719 1.500668 2.203142 7 H 2.870130 2.952238 3.871990 2.141518 2.873939 8 H 2.738402 2.690189 3.782235 2.149067 3.003875 9 C 3.789091 4.254551 4.654584 2.537078 2.626742 10 H 4.609969 4.883430 5.558272 3.468265 3.707711 11 H 3.962484 4.544088 4.696749 2.736162 2.589766 12 C 4.454559 5.069047 5.172976 3.161677 2.890255 13 H 4.062852 4.728323 4.679297 2.890469 2.576495 14 C 5.763977 6.392107 6.444210 4.454421 4.062396 15 H 6.391918 6.969271 7.119686 5.068803 4.727793 16 H 6.444312 7.120022 7.038563 5.172870 4.678803 6 7 8 9 10 6 C 0.000000 7 H 1.111708 0.000000 8 H 1.110680 1.763424 0.000000 9 C 1.534375 2.178779 2.169364 0.000000 10 H 2.169366 2.582951 2.391881 1.110682 0.000000 11 H 2.178770 3.098337 2.582936 1.111708 1.763425 12 C 2.537093 2.736182 3.468271 1.500668 2.149048 13 H 2.626706 2.589486 3.707648 2.203151 3.003703 14 C 3.789154 3.962728 4.610044 2.492063 2.738565 15 H 4.254641 4.544476 4.883554 2.779941 2.690533 16 H 4.654642 4.696956 5.558337 3.491715 3.782338 11 12 13 14 15 11 H 0.000000 12 C 2.141531 0.000000 13 H 2.874187 1.091717 0.000000 14 C 2.869889 1.331914 2.116714 0.000000 15 H 2.951769 2.132799 3.099940 1.079421 0.000000 16 H 3.871823 2.124891 2.492061 1.079726 1.797838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.17D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881996 -0.430908 0.005001 2 1 0 -3.444175 0.319581 -0.529668 3 1 0 -3.500646 -1.240905 0.361351 4 6 0 -1.566973 -0.373328 0.208453 5 1 0 -1.041650 -1.157353 0.757260 6 6 0 -0.707248 0.747843 -0.297367 7 1 0 -0.649976 0.693399 -1.406263 8 1 0 -1.193210 1.723003 -0.081696 9 6 0 0.707197 0.747841 0.297320 10 1 0 1.193072 1.723095 0.081868 11 1 0 0.649916 0.693150 1.406204 12 6 0 1.567055 -0.373111 -0.208758 13 1 0 1.041939 -1.156745 -0.758319 14 6 0 2.881973 -0.430939 -0.004687 15 1 0 3.443951 0.319162 0.530737 16 1 0 3.500727 -1.240765 -0.361243 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6653615 1.5133418 1.4078180 Leave Link 202 at Thu Oct 1 10:36:59 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.596926036 ECS= 2.824581339 EG= 0.286734878 EHC= 0.000480805 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.708723059 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 136.7076665959 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 10:36:59 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 10:36:59 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 10:36:59 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_gauche4.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000015 -0.000898 -0.000001 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:59 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= 0.347892580374776E-01 DIIS: error= 3.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.347892580374776E-01 IErMin= 1 ErrMin= 3.62D-03 ErrMax= 3.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-04 BMatP= 7.82D-04 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.79D-03 MaxDP=1.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.312735512334541E-01 Delta-E= -0.003515706804 Rises=F Damp=F DIIS: error= 1.89D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.312735512334541E-01 IErMin= 2 ErrMin= 1.89D-03 ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 7.82D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02 Coeff-Com: -0.838D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.822D+00 0.182D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.69D-03 MaxDP=1.10D-02 DE=-3.52D-03 OVMax= 1.44D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300553106510222E-01 Delta-E= -0.001218240582 Rises=F Damp=F DIIS: error= 3.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300553106510222E-01 IErMin= 3 ErrMin= 3.18D-04 ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-06 BMatP= 1.83D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 Coeff-Com: 0.487D+00-0.116D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.485D+00-0.115D+01 0.167D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.28D-04 MaxDP=1.94D-03 DE=-1.22D-03 OVMax= 3.39D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300173570895765E-01 Delta-E= -0.000037953561 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300173570895765E-01 IErMin= 4 ErrMin= 4.42D-05 ErrMax= 4.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 5.15D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D+00 0.607D+00-0.961D+00 0.161D+01 Coeff: -0.253D+00 0.607D+00-0.961D+00 0.161D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.16D-05 MaxDP=3.12D-04 DE=-3.80D-05 OVMax= 6.62D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300162972141322E-01 Delta-E= -0.000001059875 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300162972141322E-01 IErMin= 5 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 1.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D+00-0.257D+00 0.414D+00-0.820D+00 0.156D+01 Coeff: 0.107D+00-0.257D+00 0.414D+00-0.820D+00 0.156D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=6.90D-05 DE=-1.06D-06 OVMax= 1.70D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300162376344417E-01 Delta-E= -0.000000059580 Rises=F Damp=F DIIS: error= 2.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300162376344417E-01 IErMin= 6 ErrMin= 2.77D-06 ErrMax= 2.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-10 BMatP= 7.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-01 0.580D-01-0.943D-01 0.202D+00-0.573D+00 0.143D+01 Coeff: -0.241D-01 0.580D-01-0.943D-01 0.202D+00-0.573D+00 0.143D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=1.84D-05 DE=-5.96D-08 OVMax= 3.99D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300162338880341E-01 Delta-E= -0.000000003746 Rises=F Damp=F DIIS: error= 7.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300162338880341E-01 IErMin= 7 ErrMin= 7.44D-07 ErrMax= 7.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-11 BMatP= 4.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.626D-02 0.104D-01-0.266D-01 0.124D+00-0.575D+00 Coeff-Com: 0.147D+01 Coeff: 0.259D-02-0.626D-02 0.104D-01-0.266D-01 0.124D+00-0.575D+00 Coeff: 0.147D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.54D-07 MaxDP=4.28D-06 DE=-3.75D-09 OVMax= 7.55D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300162336797882E-01 Delta-E= -0.000000000208 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300162336797882E-01 IErMin= 8 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-13 BMatP= 3.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-03 0.544D-03-0.991D-03 0.381D-02-0.283D-01 0.164D+00 Coeff-Com: -0.521D+00 0.138D+01 Coeff: -0.221D-03 0.544D-03-0.991D-03 0.381D-02-0.283D-01 0.164D+00 Coeff: -0.521D+00 0.138D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=9.75D-08 MaxDP=6.04D-07 DE=-2.08D-10 OVMax= 8.08D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300162336747007E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300162336747007E-01 IErMin= 9 ErrMin= 3.80D-08 ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-14 BMatP= 8.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-04-0.230D-03 0.431D-03-0.180D-02 0.142D-01-0.848D-01 Coeff-Com: 0.280D+00-0.895D+00 0.169D+01 Coeff: 0.929D-04-0.230D-03 0.431D-03-0.180D-02 0.142D-01-0.848D-01 Coeff: 0.280D+00-0.895D+00 0.169D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=3.74D-07 DE=-5.09D-12 OVMax= 2.60D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300162336740755E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300162336740755E-01 IErMin=10 ErrMin= 1.16D-08 ErrMax= 1.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-15 BMatP= 7.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-05-0.179D-05-0.282D-04 0.523D-03-0.623D-02 0.405D-01 Coeff-Com: -0.138D+00 0.469D+00-0.113D+01 0.176D+01 Coeff: 0.206D-05-0.179D-05-0.282D-04 0.523D-03-0.623D-02 0.405D-01 Coeff: -0.138D+00 0.469D+00-0.113D+01 0.176D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.71D-07 DE=-6.25D-13 OVMax= 1.13D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300162336741892E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.80D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.300162336740755E-01 IErMin=11 ErrMin= 3.80D-09 ErrMax= 3.80D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-16 BMatP= 8.42D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-06-0.291D-05 0.197D-04-0.263D-03 0.302D-02-0.195D-01 Coeff-Com: 0.661D-01-0.228D+00 0.588D+00-0.119D+01 0.178D+01 Coeff: 0.579D-06-0.291D-05 0.197D-04-0.263D-03 0.302D-02-0.195D-01 Coeff: 0.661D-01-0.228D+00 0.588D+00-0.119D+01 0.178D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.55D-09 MaxDP=5.30D-08 DE= 1.14D-13 OVMax= 3.32D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300162336742E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0006 KE=-5.060058119398D+01 PE=-2.017218462042D+02 EE= 1.156447770360D+02 Leave Link 502 at Thu Oct 1 10:36:59 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 10:36:59 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 10:36:59 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 10:37:00 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 8.42551529D-06 1.85150165D-01-5.16542887D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279232 -0.000038387 -0.000018506 2 1 0.000071928 0.000045067 -0.000032478 3 1 0.000075851 -0.000017540 0.000047417 4 6 0.000053071 -0.000037952 0.000026213 5 1 0.000108367 0.000010431 0.000013410 6 6 -0.000184858 0.000082299 -0.000326368 7 1 0.000050504 -0.000004903 0.000048836 8 1 0.000048913 -0.000039243 0.000070371 9 6 0.000184780 0.000082759 0.000326356 10 1 -0.000048953 -0.000039350 -0.000070388 11 1 -0.000050435 -0.000004867 -0.000048837 12 6 -0.000052646 -0.000037991 -0.000026157 13 1 -0.000108573 0.000010647 -0.000013468 14 6 0.000278964 -0.000038431 0.000018571 15 1 -0.000071895 0.000045030 0.000032458 16 1 -0.000075786 -0.000017567 -0.000047429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326368 RMS 0.000106962 Leave Link 716 at Thu Oct 1 10:37:00 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 0.000231612 RMS 0.000071284 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71284D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -3.36D-06 DEPred=-3.02D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 2.8094D+00 7.9304D-01 Trust test= 1.11D+00 RLast= 2.64D-01 DXMaxT set to 1.67D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00183 0.00635 0.01702 0.01728 Eigenvalues --- 0.02936 0.03195 0.03195 0.03254 0.03780 Eigenvalues --- 0.03881 0.05302 0.05573 0.09534 0.10509 Eigenvalues --- 0.12116 0.12959 0.14710 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.17365 0.21894 0.22000 Eigenvalues --- 0.22166 0.24046 0.31363 0.32186 0.34940 Eigenvalues --- 0.35301 0.35371 0.35442 0.36521 0.36633 Eigenvalues --- 0.36719 0.36800 0.36833 0.37075 0.39555 Eigenvalues --- 0.62837 0.85555 Eigenvalue 1 is 1.05D-05 Eigenvector: D24 D8 D22 D9 D20 1 -0.28169 -0.28136 -0.27930 -0.27897 -0.27516 D10 D25 D5 D23 D6 1 -0.27485 -0.27381 -0.27352 -0.27142 -0.27112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.42270327D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.36D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1486393796D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.71D-09 Info= 0 Equed=R FErr= 3.09D-08 BErr= 5.35D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 8.96D-09 Info= 0 Equed=R FErr= 8.54D-09 BErr= 6.39D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.24D-08 Info= 0 Equed=N FErr= 1.30D-09 BErr= 7.85D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.17D-08 Info= 0 Equed=N FErr= 1.01D-09 BErr= 7.60D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.48D-08 Info= 0 Equed=N FErr= 4.75D-10 BErr= 5.70D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 6.65D-08 Info= 0 Equed=N FErr= 2.17D-10 BErr= 8.57D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.14D-07 Info= 0 Equed=N FErr= 5.55D-11 BErr= 6.69D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61569 1.01337 -1.41744 -0.21162 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11307551 RMS(Int)= 0.00420928 Iteration 2 RMS(Cart)= 0.00649654 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000989 RMS(Int)= 0.00000739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 ITry= 1 IFail=0 DXMaxC= 2.78D-01 DCOld= 1.00D+10 DXMaxT= 1.67D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03981 0.00001 0.00001 -0.00004 -0.00003 2.03978 R2 2.04039 -0.00001 -0.00008 -0.00006 -0.00014 2.04025 R3 2.51695 0.00013 0.00009 0.00006 0.00015 2.51710 R4 2.06305 0.00005 -0.00035 0.00015 -0.00020 2.06285 R5 2.83585 0.00002 0.00052 -0.00020 0.00033 2.83618 R6 2.10082 -0.00005 -0.00080 -0.00004 -0.00084 2.09999 R7 2.09888 -0.00004 0.00079 -0.00011 0.00067 2.09955 R8 2.89955 0.00012 -0.00148 0.00046 -0.00102 2.89853 R9 2.09888 -0.00004 0.00079 -0.00011 0.00067 2.09956 R10 2.10082 -0.00005 -0.00080 -0.00004 -0.00084 2.09999 R11 2.83585 0.00002 0.00052 -0.00020 0.00033 2.83618 R12 2.06305 0.00005 -0.00035 0.00015 -0.00020 2.06285 R13 2.51695 0.00013 0.00009 0.00006 0.00015 2.51710 R14 2.03981 0.00001 0.00001 -0.00004 -0.00003 2.03978 R15 2.04039 -0.00001 -0.00008 -0.00006 -0.00014 2.04024 A1 1.96779 0.00012 -0.00146 0.00110 -0.00036 1.96743 A2 2.16496 -0.00006 0.00054 -0.00053 0.00001 2.16497 A3 2.15043 -0.00006 0.00092 -0.00057 0.00035 2.15079 A4 2.11862 0.00006 -0.00023 0.00040 0.00017 2.11878 A5 2.14891 0.00009 -0.00268 0.00044 -0.00224 2.14666 A6 2.01564 -0.00014 0.00295 -0.00085 0.00210 2.01773 A7 1.90618 0.00010 0.00459 0.00012 0.00471 1.91089 A8 1.91755 0.00008 -0.00698 0.00033 -0.00665 1.91089 A9 1.97956 -0.00023 0.00230 -0.00081 0.00147 1.98103 A10 1.83302 0.00001 -0.00137 0.00110 -0.00025 1.83277 A11 1.91676 0.00003 -0.00034 -0.00007 -0.00044 1.91632 A12 1.90507 0.00003 0.00150 -0.00051 0.00099 1.90606 A13 1.90507 0.00003 0.00150 -0.00051 0.00099 1.90606 A14 1.91675 0.00003 -0.00035 -0.00007 -0.00044 1.91631 A15 1.97958 -0.00023 0.00230 -0.00082 0.00147 1.98105 A16 1.83302 0.00001 -0.00136 0.00110 -0.00025 1.83277 A17 1.91752 0.00008 -0.00700 0.00033 -0.00666 1.91086 A18 1.90620 0.00010 0.00461 0.00012 0.00472 1.91092 A19 2.01565 -0.00014 0.00295 -0.00085 0.00209 2.01775 A20 2.14890 0.00009 -0.00268 0.00045 -0.00224 2.14666 A21 2.11861 0.00006 -0.00023 0.00040 0.00017 2.11878 A22 2.16496 -0.00006 0.00054 -0.00053 0.00001 2.16497 A23 2.15043 -0.00006 0.00092 -0.00057 0.00035 2.15079 A24 1.96779 0.00012 -0.00146 0.00110 -0.00036 1.96743 D1 3.14030 0.00001 0.00184 0.00012 0.00196 -3.14092 D2 -0.00885 0.00002 0.00658 0.00008 0.00666 -0.00219 D3 -0.00142 0.00001 0.00196 -0.00013 0.00184 0.00042 D4 3.13262 0.00002 0.00670 -0.00017 0.00653 3.13915 D5 -1.20419 -0.00006 0.16819 -0.00067 0.16754 -1.03666 D6 0.79768 0.00005 0.16530 0.00089 0.16619 0.96386 D7 2.93498 -0.00001 0.16368 -0.00010 0.16357 3.09855 D8 1.93025 -0.00004 0.17266 -0.00070 0.17197 2.10222 D9 -2.35107 0.00007 0.16977 0.00086 0.17062 -2.18044 D10 -0.21377 0.00000 0.16814 -0.00013 0.16801 -0.04576 D11 -2.89983 -0.00003 -0.05911 -0.00050 -0.05960 -2.95944 D12 -0.89902 0.00001 -0.06009 0.00050 -0.05959 -0.95862 D13 1.23917 0.00000 -0.05278 0.00002 -0.05275 1.18642 D14 1.24518 -0.00002 -0.06641 -0.00002 -0.06643 1.17875 D15 -3.03719 0.00003 -0.06739 0.00097 -0.06642 -3.10361 D16 -0.89900 0.00001 -0.06008 0.00050 -0.05958 -0.95857 D17 -0.75563 -0.00006 -0.06542 -0.00102 -0.06644 -0.82208 D18 1.24518 -0.00002 -0.06641 -0.00002 -0.06643 1.17875 D19 -2.89981 -0.00003 -0.05909 -0.00050 -0.05959 -2.95940 D20 -0.21310 0.00000 0.16832 -0.00012 0.16819 -0.04491 D21 2.93562 -0.00001 0.16384 -0.00009 0.16374 3.09936 D22 -2.35040 0.00007 0.16995 0.00087 0.17082 -2.17958 D23 0.79833 0.00005 0.16547 0.00091 0.16637 0.96469 D24 1.93093 -0.00004 0.17284 -0.00069 0.17217 2.10309 D25 -1.20354 -0.00006 0.16836 -0.00066 0.16772 -1.03582 D26 -0.00882 0.00002 0.00660 0.00008 0.00668 -0.00215 D27 3.13264 0.00002 0.00672 -0.00017 0.00655 3.13919 D28 3.14031 0.00001 0.00184 0.00012 0.00197 -3.14091 D29 -0.00141 0.00001 0.00197 -0.00013 0.00184 0.00043 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.277744 0.001800 NO RMS Displacement 0.113805 0.001200 NO Predicted change in Energy=-5.889361D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835850 -0.500266 0.001393 2 1 0 -3.405953 0.173070 -0.620472 3 1 0 -3.427255 -1.320756 0.379129 4 6 0 -1.542329 -0.344558 0.278457 5 1 0 -1.007327 -1.053475 0.913144 6 6 0 -0.724444 0.796552 -0.252070 7 1 0 -0.736810 0.776432 -1.363085 8 1 0 -1.207404 1.758376 0.023695 9 6 0 0.724402 0.796759 0.251416 10 1 0 1.207246 1.758515 -0.024799 11 1 0 0.736752 0.777169 1.362440 12 6 0 1.542462 -0.344461 -0.278601 13 1 0 1.007783 -1.053287 -0.913660 14 6 0 2.835786 -0.500342 -0.000715 15 1 0 3.405570 0.172895 0.621551 16 1 0 3.427333 -1.320885 -0.378110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079404 0.000000 3 H 1.079651 1.797545 0.000000 4 C 1.331993 2.132863 2.125098 0.000000 5 H 2.116796 3.099967 2.492521 1.091613 0.000000 6 C 2.490786 2.777578 3.490930 1.500842 2.204619 7 H 2.810290 2.835462 3.830405 2.144793 2.933080 8 H 2.784564 2.785995 3.812496 2.144623 2.955952 9 C 3.797392 4.267202 4.662235 2.537992 2.619186 10 H 4.631351 4.914272 5.578859 3.474916 3.700184 11 H 4.030853 4.632373 4.765202 2.761793 2.568061 12 C 4.390022 4.987136 5.107235 3.134685 2.902479 13 H 3.989570 4.590313 4.627354 2.902845 2.719904 14 C 5.671637 6.308478 6.327958 4.389773 3.988812 15 H 6.308175 6.923833 6.998375 4.986700 4.589409 16 H 6.328105 6.998889 6.896289 5.107039 4.626560 6 7 8 9 10 6 C 0.000000 7 H 1.111266 0.000000 8 H 1.111036 1.763187 0.000000 9 C 1.533836 2.177652 2.169893 0.000000 10 H 2.169897 2.556335 2.415137 1.111039 0.000000 11 H 2.177639 3.098366 2.556315 1.111265 1.763189 12 C 2.538006 2.761808 3.474919 1.500841 2.144596 13 H 2.619201 2.567773 3.700153 2.204627 2.955688 14 C 3.797414 4.031085 4.631391 2.490780 2.784808 15 H 4.267221 4.632747 4.914337 2.777565 2.786501 16 H 4.662261 4.765397 5.578896 3.490926 3.812653 11 12 13 14 15 11 H 0.000000 12 C 2.144816 0.000000 13 H 2.933369 1.091612 0.000000 14 C 2.810012 1.331994 2.116794 0.000000 15 H 2.834899 2.132862 3.099964 1.079405 0.000000 16 H 3.830218 2.125099 2.492518 1.079651 1.797546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.28D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835787 -0.502233 -0.019085 2 1 0 -3.401429 0.171356 -0.644737 3 1 0 -3.429875 -1.322879 0.354073 4 6 0 -1.544283 -0.346635 0.267291 5 1 0 -1.013832 -1.055812 0.905499 6 6 0 -0.722628 0.794693 -0.256902 7 1 0 -0.727044 0.775029 -1.367985 8 1 0 -1.207554 1.756403 0.015795 9 6 0 0.722578 0.794698 0.256938 10 1 0 1.207381 1.756568 -0.015421 11 1 0 0.726979 0.774652 1.368013 12 6 0 1.544416 -0.346303 -0.267680 13 1 0 1.014298 -1.054870 -0.906839 14 6 0 2.835719 -0.502295 0.019389 15 1 0 3.401032 0.170688 0.645991 16 1 0 3.429956 -1.322682 -0.354101 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7154835 1.5516433 1.4307107 Leave Link 202 at Thu Oct 1 10:37:00 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.710687218 ECS= 2.824807063 EG= 0.286661460 EHC= 0.000480917 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.822636658 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 136.8215801951 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 10:37:00 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 10:37:00 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 10:37:00 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_gauche4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000039 -0.001919 -0.000002 Ang= -0.22 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:00 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= 0.553200129806442E-01 DIIS: error= 8.54D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.553200129806442E-01 IErMin= 1 ErrMin= 8.54D-03 ErrMax= 8.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-03 BMatP= 4.12D-03 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.54D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.13D-03 MaxDP=2.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.366830017171083E-01 Delta-E= -0.018637011264 Rises=F Damp=F DIIS: error= 4.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.366830017171083E-01 IErMin= 2 ErrMin= 4.34D-03 ErrMax= 4.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-04 BMatP= 4.12D-03 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.34D-02 Coeff-Com: -0.842D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.806D+00 0.181D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.86D-03 MaxDP=2.27D-02 DE=-1.86D-02 OVMax= 3.12D-02 Cycle 3 Pass 1 IDiag 3: E= 0.302267383821686E-01 Delta-E= -0.006456263335 Rises=F Damp=F DIIS: error= 7.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.302267383821686E-01 IErMin= 3 ErrMin= 7.77D-04 ErrMax= 7.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 9.69D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.77D-03 Coeff-Com: 0.473D+00-0.114D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.470D+00-0.113D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.72D-04 MaxDP=5.10D-03 DE=-6.46D-03 OVMax= 6.83D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300166199193370E-01 Delta-E= -0.000210118463 Rises=F Damp=F DIIS: error= 9.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300166199193370E-01 IErMin= 4 ErrMin= 9.99D-05 ErrMax= 9.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-07 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D+00 0.493D+00-0.809D+00 0.152D+01 Coeff: -0.203D+00 0.493D+00-0.809D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.13D-04 MaxDP=7.48D-04 DE=-2.10D-04 OVMax= 1.41D-03 Cycle 5 Pass 1 IDiag 3: E= 0.300111610567910E-01 Delta-E= -0.000005458863 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300111610567910E-01 IErMin= 5 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-08 BMatP= 7.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.553D-01-0.135D+00 0.231D+00-0.602D+00 0.145D+01 Coeff: 0.553D-01-0.135D+00 0.231D+00-0.602D+00 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=1.83D-04 DE=-5.46D-06 OVMax= 3.96D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300107767197915E-01 Delta-E= -0.000000384337 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300107767197915E-01 IErMin= 6 ErrMin= 7.73D-06 ErrMax= 7.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-09 BMatP= 4.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.700D-02 0.172D-01-0.321D-01 0.122D+00-0.578D+00 0.148D+01 Coeff: -0.700D-02 0.172D-01-0.321D-01 0.122D+00-0.578D+00 0.148D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.50D-06 MaxDP=5.86D-05 DE=-3.84D-07 OVMax= 1.15D-04 Cycle 7 Pass 1 IDiag 3: E= 0.300107439394424E-01 Delta-E= -0.000000032780 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300107439394424E-01 IErMin= 7 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 4.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-04-0.237D-03 0.178D-02-0.229D-01 0.185D+00-0.688D+00 Coeff-Com: 0.152D+01 Coeff: 0.629D-04-0.237D-03 0.178D-02-0.229D-01 0.185D+00-0.688D+00 Coeff: 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.17D-05 DE=-3.28D-08 OVMax= 1.88D-05 Cycle 8 Pass 1 IDiag 3: E= 0.300107424051248E-01 Delta-E= -0.000000001534 Rises=F Damp=F DIIS: error= 3.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300107424051248E-01 IErMin= 8 ErrMin= 3.15D-07 ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-12 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-04-0.138D-03-0.181D-03 0.560D-02-0.498D-01 0.198D+00 Coeff-Com: -0.529D+00 0.138D+01 Coeff: 0.668D-04-0.138D-03-0.181D-03 0.560D-02-0.498D-01 0.198D+00 Coeff: -0.529D+00 0.138D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=1.37D-06 DE=-1.53D-09 OVMax= 2.48D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300107423732072E-01 Delta-E= -0.000000000032 Rises=F Damp=F DIIS: error= 6.61D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300107423732072E-01 IErMin= 9 ErrMin= 6.61D-08 ErrMax= 6.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-13 BMatP= 5.74D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04 0.351D-04 0.124D-03-0.251D-02 0.217D-01-0.862D-01 Coeff-Com: 0.236D+00-0.715D+00 0.155D+01 Coeff: -0.192D-04 0.351D-04 0.124D-03-0.251D-02 0.217D-01-0.862D-01 Coeff: 0.236D+00-0.715D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=2.97D-07 DE=-3.19D-11 OVMax= 4.01D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300107423714167E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.04D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300107423714167E-01 IErMin=10 ErrMin= 2.04D-08 ErrMax= 2.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-14 BMatP= 2.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D-05-0.753D-05-0.667D-04 0.112D-02-0.955D-02 0.377D-01 Coeff-Com: -0.103D+00 0.325D+00-0.869D+00 0.162D+01 Coeff: 0.514D-05-0.753D-05-0.667D-04 0.112D-02-0.955D-02 0.377D-01 Coeff: -0.103D+00 0.325D+00-0.869D+00 0.162D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.63D-07 DE=-1.79D-12 OVMax= 1.19D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300107423712461E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.96D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.300107423712461E-01 IErMin=11 ErrMin= 6.96D-09 ErrMax= 6.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-15 BMatP= 2.27D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.981D-06-0.549D-05 0.582D-04-0.731D-03 0.599D-02-0.234D-01 Coeff-Com: 0.639D-01-0.202D+00 0.572D+00-0.132D+01 0.191D+01 Coeff: 0.981D-06-0.549D-05 0.582D-04-0.731D-03 0.599D-02-0.234D-01 Coeff: 0.639D-01-0.202D+00 0.572D+00-0.132D+01 0.191D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.13D-09 MaxDP=7.98D-08 DE=-1.71D-13 OVMax= 6.14D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300107423712E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0006 KE=-5.060190425151D+01 PE=-2.019522867942D+02 EE= 1.157626215931D+02 Leave Link 502 at Thu Oct 1 10:37:00 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 10:37:00 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 10:37:00 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 10:37:01 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.74019732D-05 2.17098610D-01-5.78879057D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314069 -0.000081626 -0.000025743 2 1 0.000088048 0.000055479 -0.000025884 3 1 0.000091818 -0.000027987 0.000083457 4 6 -0.000012476 -0.000013614 -0.000059535 5 1 0.000217364 0.000085489 0.000025326 6 6 -0.000251731 -0.000006083 -0.000409261 7 1 0.000100730 -0.000006499 -0.000018278 8 1 0.000055392 -0.000005738 0.000123396 9 6 0.000251710 -0.000005014 0.000408890 10 1 -0.000055558 -0.000005863 -0.000123397 11 1 -0.000100551 -0.000006415 0.000018421 12 6 0.000013207 -0.000013657 0.000059949 13 1 -0.000217829 0.000085994 -0.000025513 14 6 0.000313526 -0.000081795 0.000025849 15 1 -0.000087901 0.000055422 0.000025785 16 1 -0.000091680 -0.000028091 -0.000083461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409261 RMS 0.000137282 Leave Link 716 at Thu Oct 1 10:37:01 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 0.000484629 RMS 0.000140992 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14099D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -5.49D-06 DEPred=-5.89D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-01 DXNew= 2.8094D+00 1.8349D+00 Trust test= 9.32D-01 RLast= 6.12D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00184 0.00635 0.01723 0.01727 Eigenvalues --- 0.02938 0.03195 0.03195 0.03248 0.03801 Eigenvalues --- 0.03872 0.05299 0.05580 0.09550 0.10526 Eigenvalues --- 0.12296 0.12969 0.15215 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.17364 0.21895 0.22000 Eigenvalues --- 0.22035 0.27992 0.31363 0.32199 0.35284 Eigenvalues --- 0.35371 0.35442 0.35846 0.36521 0.36633 Eigenvalues --- 0.36732 0.36800 0.36849 0.37632 0.39567 Eigenvalues --- 0.62837 0.85466 Eigenvalue 1 is 1.29D-05 Eigenvector: D24 D8 D22 D9 D20 1 -0.28161 -0.28129 -0.28006 -0.27974 -0.27496 D10 D25 D5 D23 D6 1 -0.27465 -0.27291 -0.27262 -0.27137 -0.27106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.06661213D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.49D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8198681789D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.18D-10 Info= 0 Equed=R FErr= 8.99D-08 BErr= 8.68D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.25D-09 Info= 0 Equed=N FErr= 6.80D-09 BErr= 7.60D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.77D-09 Info= 0 Equed=N FErr= 1.02D-08 BErr= 8.06D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 4.39D-09 Info= 0 Equed=N FErr= 3.35D-09 BErr= 7.41D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.89D-08 Info= 0 Equed=N FErr= 7.88D-10 BErr= 7.86D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.67D-08 Info= 0 Equed=N FErr= 3.61D-10 BErr= 5.33D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.61D-07 Info= 0 Equed=N FErr= 4.42D-11 BErr= 8.77D-17 RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17324 2.46381 -0.04594 -1.59111 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05928896 RMS(Int)= 0.00109874 Iteration 2 RMS(Cart)= 0.00171982 RMS(Int)= 0.00001164 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001162 ITry= 1 IFail=0 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 1.83D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03978 0.00000 0.00002 -0.00004 -0.00002 2.03976 R2 2.04025 0.00000 -0.00002 -0.00005 -0.00007 2.04017 R3 2.51710 0.00013 0.00003 0.00005 0.00008 2.51718 R4 2.06285 0.00007 -0.00025 0.00017 -0.00008 2.06277 R5 2.83618 -0.00005 0.00038 -0.00021 0.00017 2.83635 R6 2.09999 0.00002 -0.00042 0.00001 -0.00041 2.09958 R7 2.09955 0.00000 0.00044 -0.00008 0.00036 2.09992 R8 2.89853 0.00012 -0.00098 0.00048 -0.00049 2.89804 R9 2.09956 0.00000 0.00045 -0.00008 0.00037 2.09992 R10 2.09999 0.00002 -0.00042 0.00001 -0.00041 2.09957 R11 2.83618 -0.00005 0.00038 -0.00021 0.00017 2.83635 R12 2.06285 0.00007 -0.00025 0.00017 -0.00008 2.06276 R13 2.51710 0.00013 0.00003 0.00005 0.00008 2.51719 R14 2.03978 0.00000 0.00002 -0.00004 -0.00002 2.03976 R15 2.04024 0.00000 -0.00002 -0.00005 -0.00007 2.04017 A1 1.96743 0.00016 -0.00123 0.00112 -0.00011 1.96732 A2 2.16497 -0.00006 0.00050 -0.00054 -0.00003 2.16494 A3 2.15079 -0.00010 0.00073 -0.00059 0.00014 2.15093 A4 2.11878 0.00009 -0.00031 0.00043 0.00011 2.11889 A5 2.14666 0.00029 -0.00164 0.00050 -0.00114 2.14552 A6 2.01773 -0.00038 0.00198 -0.00093 0.00104 2.01878 A7 1.91089 0.00021 0.00231 0.00014 0.00244 1.91333 A8 1.91089 0.00016 -0.00376 0.00030 -0.00344 1.90745 A9 1.98103 -0.00048 0.00160 -0.00083 0.00075 1.98178 A10 1.83277 -0.00000 -0.00120 0.00114 -0.00004 1.83273 A11 1.91632 0.00008 -0.00015 -0.00008 -0.00027 1.91605 A12 1.90606 0.00007 0.00099 -0.00052 0.00047 1.90652 A13 1.90606 0.00007 0.00099 -0.00052 0.00047 1.90653 A14 1.91631 0.00008 -0.00016 -0.00008 -0.00027 1.91604 A15 1.98105 -0.00048 0.00160 -0.00083 0.00075 1.98180 A16 1.83277 -0.00000 -0.00120 0.00114 -0.00004 1.83273 A17 1.91086 0.00017 -0.00376 0.00031 -0.00345 1.90741 A18 1.91092 0.00021 0.00231 0.00014 0.00245 1.91337 A19 2.01775 -0.00038 0.00198 -0.00093 0.00104 2.01879 A20 2.14666 0.00029 -0.00164 0.00050 -0.00114 2.14551 A21 2.11878 0.00009 -0.00031 0.00043 0.00011 2.11889 A22 2.16497 -0.00006 0.00050 -0.00054 -0.00003 2.16493 A23 2.15079 -0.00010 0.00073 -0.00059 0.00014 2.15093 A24 1.96743 0.00016 -0.00123 0.00112 -0.00011 1.96732 D1 -3.14092 -0.00000 0.00109 -0.00026 0.00083 -3.14008 D2 -0.00219 0.00002 0.00336 0.00009 0.00345 0.00125 D3 0.00042 0.00001 0.00110 -0.00019 0.00092 0.00134 D4 3.13915 0.00004 0.00338 0.00016 0.00353 -3.14051 D5 -1.03666 -0.00011 0.08730 -0.00086 0.08647 -0.95019 D6 0.96386 0.00009 0.08513 0.00075 0.08586 1.04972 D7 3.09855 -0.00003 0.08474 -0.00028 0.08445 -3.10019 D8 2.10222 -0.00008 0.08944 -0.00053 0.08894 2.19116 D9 -2.18044 0.00012 0.08726 0.00108 0.08833 -2.09211 D10 -0.04576 0.00000 0.08688 0.00005 0.08692 0.04116 D11 -2.95944 -0.00005 -0.03097 -0.00045 -0.03142 -2.99085 D12 -0.95862 0.00004 -0.03193 0.00058 -0.03135 -0.98997 D13 1.18642 0.00002 -0.02795 0.00012 -0.02783 1.15859 D14 1.17875 -0.00003 -0.03494 0.00001 -0.03493 1.14382 D15 -3.10361 0.00005 -0.03590 0.00103 -0.03486 -3.13848 D16 -0.95857 0.00004 -0.03192 0.00057 -0.03135 -0.98992 D17 -0.82208 -0.00011 -0.03398 -0.00101 -0.03499 -0.85707 D18 1.17875 -0.00003 -0.03494 0.00001 -0.03493 1.14382 D19 -2.95940 -0.00005 -0.03096 -0.00045 -0.03141 -2.99081 D20 -0.04491 0.00000 0.08696 0.00007 0.08702 0.04211 D21 3.09936 -0.00003 0.08482 -0.00027 0.08454 -3.09928 D22 -2.17958 0.00012 0.08735 0.00109 0.08844 -2.09114 D23 0.96469 0.00009 0.08521 0.00076 0.08596 1.05065 D24 2.10309 -0.00008 0.08952 -0.00051 0.08904 2.19213 D25 -1.03582 -0.00011 0.08738 -0.00085 0.08656 -0.94926 D26 -0.00215 0.00002 0.00338 0.00009 0.00345 0.00131 D27 3.13919 0.00004 0.00339 0.00016 0.00354 -3.14045 D28 -3.14091 -0.00000 0.00109 -0.00026 0.00084 -3.14007 D29 0.00043 0.00001 0.00111 -0.00019 0.00092 0.00135 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.146911 0.001800 NO RMS Displacement 0.059486 0.001200 NO Predicted change in Energy=-1.669773D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806311 -0.537067 -0.012931 2 1 0 -3.373076 0.095372 -0.679179 3 1 0 -3.385737 -1.362884 0.371589 4 6 0 -1.529845 -0.329537 0.306265 5 1 0 -0.997176 -0.998558 0.984644 6 6 0 -0.731145 0.821861 -0.231465 7 1 0 -0.774561 0.819952 -1.341663 8 1 0 -1.211696 1.776220 0.073656 9 6 0 0.731111 0.822079 0.230769 10 1 0 1.211531 1.776358 -0.074822 11 1 0 0.774507 0.820730 1.340967 12 6 0 1.530009 -0.329428 -0.306429 13 1 0 0.997739 -0.998329 -0.985238 14 6 0 2.806218 -0.537159 0.013669 15 1 0 3.372586 0.095153 0.680377 16 1 0 3.385809 -1.363023 -0.370499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079393 0.000000 3 H 1.079613 1.797439 0.000000 4 C 1.332037 2.132873 2.125185 0.000000 5 H 2.116861 3.099983 2.492748 1.091569 0.000000 6 C 2.490132 2.776334 3.490508 1.500930 2.205361 7 H 2.781194 2.777801 3.810282 2.146496 2.961121 8 H 2.810977 2.839643 3.830038 2.142321 2.928363 9 C 3.797371 4.266199 4.662867 2.538472 2.621073 10 H 4.636682 4.920323 5.584711 3.477810 3.701488 11 H 4.061886 4.670073 4.797447 2.775565 2.564301 12 C 4.351199 4.935549 5.068758 3.120593 2.915694 13 H 3.953346 4.515959 4.603124 2.916152 2.803591 14 C 5.612592 6.250105 6.257015 4.350880 3.952403 15 H 6.249732 6.881304 6.920705 4.934992 4.514820 16 H 6.257189 6.921324 6.812087 5.068506 4.602152 6 7 8 9 10 6 C 0.000000 7 H 1.111048 0.000000 8 H 1.111229 1.763141 0.000000 9 C 1.533575 2.177061 2.170154 0.000000 10 H 2.170159 2.542471 2.427772 1.111232 0.000000 11 H 2.177047 3.097760 2.542448 1.111046 1.763143 12 C 2.538485 2.775577 3.477811 1.500930 2.142290 13 H 2.621127 2.564027 3.701484 2.205369 2.928046 14 C 3.797362 4.062100 4.636697 2.490127 2.811266 15 H 4.266166 4.670419 4.920340 2.776322 2.840235 16 H 4.662870 4.797626 5.584727 3.490504 3.830225 11 12 13 14 15 11 H 0.000000 12 C 2.146523 0.000000 13 H 2.961425 1.091568 0.000000 14 C 2.780904 1.332037 2.116858 0.000000 15 H 2.777203 2.132872 3.099979 1.079393 0.000000 16 H 3.810090 2.125186 2.492746 1.079612 1.797440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 7.43D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806164 -0.539799 -0.031768 2 1 0 -3.368502 0.092944 -0.701471 3 1 0 -3.388122 -1.365793 0.348524 4 6 0 -1.531843 -0.332410 0.295980 5 1 0 -1.003681 -1.001739 0.977572 6 6 0 -0.729602 0.819236 -0.235915 7 1 0 -0.765655 0.817834 -1.346377 8 1 0 -1.212173 1.773454 0.066449 9 6 0 0.729556 0.819248 0.236006 10 1 0 1.211986 1.773668 -0.065956 11 1 0 0.765589 0.817392 1.346467 12 6 0 1.532007 -0.332011 -0.296408 13 1 0 1.004254 -1.000604 -0.979037 14 6 0 2.806066 -0.539883 0.032052 15 1 0 3.367996 0.092125 0.702789 16 1 0 3.388197 -1.365570 -0.348641 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2075815 1.5765570 1.4459649 Leave Link 202 at Thu Oct 1 10:37:01 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.785745682 ECS= 2.824893796 EG= 0.286636724 EHC= 0.000480957 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.897757158 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 136.8967006951 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 10:37:01 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 10:37:01 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 10:37:01 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_gauche4.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000022 -0.000849 -0.000001 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:01 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= 0.368050092213537E-01 DIIS: error= 4.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.368050092213537E-01 IErMin= 1 ErrMin= 4.55D-03 ErrMax= 4.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.55D-01 WtEn= 4.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.14D-03 MaxDP=1.31D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.317967337358311E-01 Delta-E= -0.005008275486 Rises=F Damp=F DIIS: error= 2.25D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.317967337358311E-01 IErMin= 2 ErrMin= 2.25D-03 ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 1.11D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.25D-02 Coeff-Com: -0.843D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.824D+00 0.182D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.02D-03 MaxDP=1.20D-02 DE=-5.01D-03 OVMax= 1.67D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300644279064386E-01 Delta-E= -0.001732305829 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300644279064386E-01 IErMin= 3 ErrMin= 3.86D-04 ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 2.60D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 Coeff-Com: 0.483D+00-0.115D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.481D+00-0.114D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.79D-04 MaxDP=2.60D-03 DE=-1.73D-03 OVMax= 3.46D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300133724224168E-01 Delta-E= -0.000051055484 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300133724224168E-01 IErMin= 4 ErrMin= 4.70D-05 ErrMax= 4.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 7.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D+00 0.552D+00-0.882D+00 0.156D+01 Coeff: -0.231D+00 0.552D+00-0.882D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.68D-05 MaxDP=3.85D-04 DE=-5.11D-05 OVMax= 6.91D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300120117581173E-01 Delta-E= -0.000001360664 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300120117581173E-01 IErMin= 5 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.904D-01-0.217D+00 0.352D+00-0.772D+00 0.155D+01 Coeff: 0.904D-01-0.217D+00 0.352D+00-0.772D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=9.20D-05 DE=-1.36D-06 OVMax= 2.00D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300119212221261E-01 Delta-E= -0.000000090536 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300119212221261E-01 IErMin= 6 ErrMin= 3.29D-06 ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-10 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.518D-01-0.848D-01 0.202D+00-0.595D+00 0.145D+01 Coeff: -0.216D-01 0.518D-01-0.848D-01 0.202D+00-0.595D+00 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.85D-06 MaxDP=2.38D-05 DE=-9.05D-08 OVMax= 4.62D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300119155046161E-01 Delta-E= -0.000000005718 Rises=F Damp=F DIIS: error= 7.25D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300119155046161E-01 IErMin= 7 ErrMin= 7.25D-07 ErrMax= 7.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 7.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.567D-02 0.954D-02-0.282D-01 0.133D+00-0.582D+00 Coeff-Com: 0.147D+01 Coeff: 0.236D-02-0.567D-02 0.954D-02-0.282D-01 0.133D+00-0.582D+00 Coeff: 0.147D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.25D-07 MaxDP=5.48D-06 DE=-5.72D-09 OVMax= 8.69D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300119151896752E-01 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300119151896752E-01 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 4.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.377D-03-0.707D-03 0.347D-02-0.259D-01 0.146D+00 Coeff-Com: -0.488D+00 0.136D+01 Coeff: -0.156D-03 0.377D-03-0.707D-03 0.347D-02-0.259D-01 0.146D+00 Coeff: -0.488D+00 0.136D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=6.25D-07 DE=-3.15D-10 OVMax= 1.16D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300119151825697E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300119151825697E-01 IErMin= 9 ErrMin= 2.66D-08 ErrMax= 2.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-14 BMatP= 1.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-04 0.903D-04-0.105D-03-0.515D-03 0.821D-02-0.553D-01 Coeff-Com: 0.203D+00-0.694D+00 0.154D+01 Coeff: -0.385D-04 0.903D-04-0.105D-03-0.515D-03 0.821D-02-0.553D-01 Coeff: 0.203D+00-0.694D+00 0.154D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=1.98D-07 DE=-7.11D-12 OVMax= 1.95D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300119151821718E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.25D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300119151821718E-01 IErMin=10 ErrMin= 9.25D-09 ErrMax= 9.25D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-15 BMatP= 6.82D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-06 0.286D-05-0.238D-04 0.394D-03-0.419D-02 0.267D-01 Coeff-Com: -0.964D-01 0.336D+00-0.922D+00 0.166D+01 Coeff: -0.823D-06 0.286D-05-0.238D-04 0.394D-03-0.419D-02 0.267D-01 Coeff: -0.964D-01 0.336D+00-0.922D+00 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.03D-07 DE=-3.98D-13 OVMax= 8.50D-08 Cycle 11 Pass 1 IDiag 3: E= 0.300119151819445E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.90D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.300119151819445E-01 IErMin=11 ErrMin= 2.90D-09 ErrMax= 2.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-16 BMatP= 6.02D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-05 0.772D-05-0.160D-05-0.185D-03 0.225D-02-0.148D-01 Coeff-Com: 0.541D-01-0.193D+00 0.570D+00-0.130D+01 0.188D+01 Coeff: -0.344D-05 0.772D-05-0.160D-05-0.185D-03 0.225D-02-0.148D-01 Coeff: 0.541D-01-0.193D+00 0.570D+00-0.130D+01 0.188D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=4.25D-08 DE=-2.27D-13 OVMax= 4.00D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300119151819E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0006 KE=-5.060148402444D+01 PE=-2.021058246847D+02 EE= 1.158406199293D+02 Leave Link 502 at Thu Oct 1 10:37:01 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 10:37:01 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 10:37:01 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 10:37:01 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.92027675D-05 2.33398947D-01-5.70319760D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312381 -0.000111833 -0.000002060 2 1 0.000084127 0.000051574 -0.000028887 3 1 0.000091676 -0.000033822 0.000101419 4 6 -0.000045393 -0.000002137 -0.000113672 5 1 0.000297636 0.000165487 0.000009206 6 6 -0.000298019 -0.000078858 -0.000504673 7 1 0.000134744 0.000000569 -0.000052155 8 1 0.000066911 0.000008132 0.000148834 9 6 0.000298122 -0.000077260 0.000503921 10 1 -0.000067185 0.000008053 -0.000148770 11 1 -0.000134456 0.000000632 0.000052366 12 6 0.000046287 -0.000002136 0.000114339 13 1 -0.000298342 0.000166193 -0.000009364 14 6 0.000311675 -0.000112078 0.000002111 15 1 -0.000083895 0.000051492 0.000028765 16 1 -0.000091507 -0.000034008 -0.000101380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504673 RMS 0.000166904 Leave Link 716 at Thu Oct 1 10:37:02 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 0.000740897 RMS 0.000211927 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21193D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= 1.17D-06 DEPred=-1.67D-07 R=-7.02D+00 Trust test=-7.02D+00 RLast= 3.17D-01 DXMaxT set to 9.17D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00186 0.00635 0.01719 0.01727 Eigenvalues --- 0.02950 0.03195 0.03195 0.03248 0.03809 Eigenvalues --- 0.03867 0.05298 0.05579 0.09558 0.10534 Eigenvalues --- 0.12316 0.12974 0.15371 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.17385 0.21896 0.22000 Eigenvalues --- 0.22042 0.29543 0.31363 0.32201 0.35280 Eigenvalues --- 0.35371 0.35442 0.36073 0.36521 0.36633 Eigenvalues --- 0.36730 0.36800 0.36855 0.38023 0.39632 Eigenvalues --- 0.62837 0.85502 Eigenvalue 1 is 3.45D-05 Eigenvector: D24 D8 D22 D9 D20 1 -0.28293 -0.28262 -0.28173 -0.28141 -0.27610 D10 D25 D5 D23 D6 1 -0.27580 -0.27412 -0.27383 -0.27292 -0.27262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.11291667D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 1.17D-06 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2162122874D-02 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 1.91D-10 Info= 0 Equed=N FErr= 2.48D-08 BErr= 1.02D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.84D-10 Info= 0 Equed=N FErr= 1.55D-08 BErr= 8.82D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.03D-09 Info= 0 Equed=N FErr= 6.96D-09 BErr= 1.23D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.36D-09 Info= 0 Equed=N FErr= 4.88D-09 BErr= 1.42D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 5.54D-09 Info= 0 Equed=N FErr= 1.13D-09 BErr= 8.64D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.87D-08 Info= 0 Equed=N FErr= 3.08D-10 BErr= 4.45D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.40D-08 Info= 0 Equed=N FErr= 1.03D-10 BErr= 8.69D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.96D-06 Info= 0 Equed=N FErr= 8.91D-13 BErr= 6.86D-17 Old DIIS coefficients: 1.97041 -2.90038 1.92998 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.302586618299E-01 0.301015811849E-01 0.300672652609E-01 0.300397858892E-01 0.300284584611E-01 Energies = 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 Point number 1 has energy 0.3025866183D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.301015811849E-01 0.300672652609E-01 0.300397858892E-01 0.300284584611E-01 0.300238329765E-01 Energies = 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 Point number 1 has energy 0.3010158118D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300672652609E-01 0.300397858892E-01 0.300284584611E-01 0.300238329765E-01 0.300195948796E-01 Energies = 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 Point number 1 has energy 0.3006726526D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300397858892E-01 0.300284584611E-01 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 Energies = 0.300107423712E-01 0.300119151819E-01 Point number 1 has energy 0.3003978589D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300284584611E-01 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 Energies = 0.300119151819E-01 Point number 1 has energy 0.3002845846D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 Point number 1 has energy 0.3002383298D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 Point number 1 has energy 0.3001959488D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 Point number 1 has energy 0.3001623367D-01 and has been removed IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.37971 0.62029 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02640675 RMS(Int)= 0.00023301 Iteration 2 RMS(Cart)= 0.00037561 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000077 ITry= 1 IFail=0 DXMaxC= 6.82D-02 DCOld= 1.00D+10 DXMaxT= 9.17D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03976 0.00000 0.00001 0.00003 0.00004 2.03980 R2 2.04017 0.00001 0.00005 0.00000 0.00005 2.04022 R3 2.51718 0.00013 -0.00005 -0.00006 -0.00011 2.51708 R4 2.06277 0.00005 0.00005 -0.00007 -0.00002 2.06275 R5 2.83635 -0.00013 -0.00010 0.00003 -0.00008 2.83627 R6 2.09958 0.00005 0.00026 -0.00029 -0.00003 2.09955 R7 2.09992 0.00002 -0.00023 0.00000 -0.00023 2.09969 R8 2.89804 0.00011 0.00031 0.00039 0.00070 2.89873 R9 2.09992 0.00002 -0.00023 0.00000 -0.00023 2.09970 R10 2.09957 0.00005 0.00026 -0.00029 -0.00003 2.09954 R11 2.83635 -0.00013 -0.00010 0.00003 -0.00008 2.83627 R12 2.06276 0.00005 0.00005 -0.00007 -0.00002 2.06275 R13 2.51719 0.00013 -0.00005 -0.00006 -0.00011 2.51708 R14 2.03976 0.00000 0.00001 0.00003 0.00004 2.03980 R15 2.04017 0.00001 0.00005 0.00000 0.00005 2.04022 A1 1.96732 0.00016 0.00007 0.00006 0.00012 1.96744 A2 2.16494 -0.00005 0.00002 -0.00003 -0.00001 2.16492 A3 2.15093 -0.00012 -0.00009 -0.00002 -0.00011 2.15082 A4 2.11889 0.00011 -0.00007 0.00052 0.00045 2.11934 A5 2.14552 0.00048 0.00071 0.00077 0.00148 2.14700 A6 2.01878 -0.00059 -0.00065 -0.00129 -0.00193 2.01684 A7 1.91333 0.00032 -0.00151 0.00216 0.00064 1.91397 A8 1.90745 0.00024 0.00213 -0.00090 0.00123 1.90869 A9 1.98178 -0.00074 -0.00047 -0.00210 -0.00256 1.97922 A10 1.83273 -0.00002 0.00002 0.00038 0.00040 1.83313 A11 1.91605 0.00013 0.00017 0.00022 0.00039 1.91644 A12 1.90652 0.00013 -0.00029 0.00042 0.00014 1.90666 A13 1.90653 0.00013 -0.00029 0.00043 0.00014 1.90666 A14 1.91604 0.00013 0.00017 0.00022 0.00039 1.91643 A15 1.98180 -0.00074 -0.00047 -0.00210 -0.00257 1.97923 A16 1.83273 -0.00002 0.00002 0.00038 0.00040 1.83313 A17 1.90741 0.00024 0.00214 -0.00090 0.00124 1.90865 A18 1.91337 0.00032 -0.00152 0.00216 0.00064 1.91401 A19 2.01879 -0.00059 -0.00065 -0.00129 -0.00194 2.01685 A20 2.14551 0.00048 0.00071 0.00078 0.00149 2.14700 A21 2.11889 0.00011 -0.00007 0.00052 0.00045 2.11934 A22 2.16493 -0.00004 0.00002 -0.00003 -0.00001 2.16492 A23 2.15093 -0.00012 -0.00009 -0.00002 -0.00011 2.15082 A24 1.96732 0.00016 0.00007 0.00006 0.00012 1.96745 D1 -3.14008 -0.00000 -0.00052 0.00024 -0.00027 -3.14036 D2 0.00125 0.00003 -0.00214 0.00264 0.00050 0.00175 D3 0.00134 0.00001 -0.00057 0.00049 -0.00008 0.00126 D4 -3.14051 0.00005 -0.00219 0.00288 0.00069 -3.13982 D5 -0.95019 -0.00016 -0.05363 0.01161 -0.04203 -0.99222 D6 1.04972 0.00013 -0.05326 0.01275 -0.04051 1.00921 D7 -3.10019 -0.00004 -0.05238 0.01119 -0.04119 -3.14138 D8 2.19116 -0.00012 -0.05517 0.01387 -0.04129 2.14987 D9 -2.09211 0.00016 -0.05479 0.01501 -0.03978 -2.13189 D10 0.04116 -0.00000 -0.05392 0.01346 -0.04046 0.00070 D11 -2.99085 -0.00005 0.01949 -0.00982 0.00967 -2.98118 D12 -0.98997 0.00006 0.01945 -0.00900 0.01045 -0.97952 D13 1.15859 0.00005 0.01726 -0.00752 0.00974 1.16833 D14 1.14382 -0.00004 0.02167 -0.01129 0.01037 1.15419 D15 -3.13848 0.00008 0.02163 -0.01048 0.01114 -3.12733 D16 -0.98992 0.00006 0.01944 -0.00900 0.01044 -0.97948 D17 -0.85707 -0.00016 0.02171 -0.01211 0.00960 -0.84747 D18 1.14382 -0.00004 0.02167 -0.01129 0.01037 1.15419 D19 -2.99081 -0.00005 0.01948 -0.00981 0.00967 -2.98114 D20 0.04211 -0.00000 -0.05398 0.01347 -0.04051 0.00161 D21 -3.09928 -0.00004 -0.05244 0.01120 -0.04124 -3.14052 D22 -2.09114 0.00016 -0.05486 0.01503 -0.03982 -2.13096 D23 1.05065 0.00013 -0.05332 0.01276 -0.04055 1.01010 D24 2.19213 -0.00012 -0.05523 0.01389 -0.04134 2.15079 D25 -0.94926 -0.00016 -0.05369 0.01162 -0.04207 -0.99133 D26 0.00131 0.00003 -0.00214 0.00264 0.00050 0.00181 D27 -3.14045 0.00005 -0.00220 0.00289 0.00069 -3.13976 D28 -3.14007 -0.00000 -0.00052 0.00024 -0.00027 -3.14035 D29 0.00135 0.00001 -0.00057 0.00049 -0.00008 0.00127 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.068181 0.001800 NO RMS Displacement 0.026346 0.001200 NO Predicted change in Energy=-5.343383D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:02 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817890 -0.522397 -0.006806 2 1 0 -3.388769 0.127906 -0.652049 3 1 0 -3.400775 -1.346624 0.375961 4 6 0 -1.533004 -0.336557 0.291024 5 1 0 -0.996129 -1.022748 0.948605 6 6 0 -0.727864 0.812405 -0.242180 7 1 0 -0.755480 0.804676 -1.352841 8 1 0 -1.211457 1.768696 0.051437 9 6 0 0.727827 0.812623 0.241504 10 1 0 1.211295 1.768837 -0.052578 11 1 0 0.755426 0.805445 1.352168 12 6 0 1.533153 -0.336451 -0.291176 13 1 0 0.996635 -1.022535 -0.949158 14 6 0 2.817812 -0.522481 0.007517 15 1 0 3.388335 0.127705 0.653190 16 1 0 3.400848 -1.346761 -0.374906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079414 0.000000 3 H 1.079637 1.797550 0.000000 4 C 1.331980 2.132833 2.125092 0.000000 5 H 2.117068 3.100132 2.493018 1.091561 0.000000 6 C 2.491046 2.777940 3.491126 1.500890 2.204023 7 H 2.797583 2.807729 3.822883 2.146916 2.948566 8 H 2.798772 2.815629 3.821471 2.143101 2.939971 9 C 3.796847 4.267743 4.661092 2.536616 2.615454 10 H 4.635319 4.920631 5.582198 3.475906 3.697030 11 H 4.047044 4.652988 4.781045 2.768954 2.563805 12 C 4.364289 4.956931 5.080272 3.120942 2.899194 13 H 3.960905 4.543517 4.604149 2.899602 2.751838 14 C 5.635720 6.275323 6.283772 4.364006 3.960058 15 H 6.274987 6.901651 6.952879 4.956439 4.542503 16 H 6.283930 6.953441 6.842944 5.080047 4.603267 6 7 8 9 10 6 C 0.000000 7 H 1.111032 0.000000 8 H 1.111110 1.763306 0.000000 9 C 1.533944 2.177659 2.170489 0.000000 10 H 2.170495 2.547252 2.424984 1.111113 0.000000 11 H 2.177646 3.098372 2.547231 1.111030 1.763307 12 C 2.536625 2.768960 3.475905 1.500890 2.143072 13 H 2.615476 2.563506 3.697002 2.204028 2.939675 14 C 3.796852 4.047262 4.635346 2.491042 2.799044 15 H 4.267739 4.653349 4.920676 2.777931 2.816190 16 H 4.661102 4.781223 5.582222 3.491123 3.821647 11 12 13 14 15 11 H 0.000000 12 C 2.146943 0.000000 13 H 2.948863 1.091559 0.000000 14 C 2.797304 1.331981 2.117065 0.000000 15 H 2.807154 2.132832 3.100130 1.079414 0.000000 16 H 3.822699 2.125093 2.493016 1.079636 1.797551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 3.83D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817790 -0.524738 -0.024941 2 1 0 -3.384556 0.125843 -0.673521 3 1 0 -3.403093 -1.349132 0.353753 4 6 0 -1.534826 -0.339023 0.281138 5 1 0 -1.002141 -1.025497 0.941823 6 6 0 -0.726316 0.810172 -0.246435 7 1 0 -0.746865 0.802924 -1.357253 8 1 0 -1.211773 1.766334 0.044513 9 6 0 0.726268 0.810184 0.246500 10 1 0 1.211592 1.766527 -0.044087 11 1 0 0.746801 0.802525 1.357313 12 6 0 1.534973 -0.338656 -0.281545 13 1 0 1.002656 -1.024456 -0.943224 14 6 0 2.817707 -0.524812 0.025234 15 1 0 3.384108 0.125096 0.674806 16 1 0 3.403169 -1.348924 -0.353829 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4089504 1.5678286 1.4405284 Leave Link 202 at Thu Oct 1 10:37:02 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= 101.773012731 ECS= 2.824980038 EG= 0.286649793 EHC= 0.000481042 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.885123604 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 136.8840671409 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 10:37:02 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 10:37:02 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 10:37:02 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_gauche4.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000011 0.000274 0.000000 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:02 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= 0.314580981930987E-01 DIIS: error= 2.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.314580981930987E-01 IErMin= 1 ErrMin= 2.13D-03 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=9.90D-04 MaxDP=5.77D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.303934103020822E-01 Delta-E= -0.001064687891 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.303934103020822E-01 IErMin= 2 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-05 BMatP= 2.33D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: -0.861D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.851D+00 0.185D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.55D-04 MaxDP=5.79D-03 DE=-1.06D-03 OVMax= 7.89D-03 Cycle 3 Pass 1 IDiag 3: E= 0.300160046769804E-01 Delta-E= -0.000377405625 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300160046769804E-01 IErMin= 3 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 5.57D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: 0.494D+00-0.115D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.493D+00-0.115D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=1.15D-03 DE=-3.77D-04 OVMax= 1.54D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300057370354239E-01 Delta-E= -0.000010267642 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300057370354239E-01 IErMin= 4 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-08 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D+00 0.580D+00-0.908D+00 0.158D+01 Coeff: -0.247D+00 0.580D+00-0.908D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=1.62D-04 DE=-1.03D-05 OVMax= 3.13D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300054692654612E-01 Delta-E= -0.000000267770 Rises=F Damp=F DIIS: error= 5.87D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300054692654612E-01 IErMin= 5 ErrMin= 5.87D-06 ErrMax= 5.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-09 BMatP= 3.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D+00-0.277D+00 0.439D+00-0.907D+00 0.163D+01 Coeff: 0.118D+00-0.277D+00 0.439D+00-0.907D+00 0.163D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=4.37D-05 DE=-2.68D-07 OVMax= 9.21D-05 Cycle 6 Pass 1 IDiag 3: E= 0.300054507228822E-01 Delta-E= -0.000000018543 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300054507228822E-01 IErMin= 6 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 2.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-01 0.999D-01-0.159D+00 0.338D+00-0.744D+00 0.151D+01 Coeff: -0.426D-01 0.999D-01-0.159D+00 0.338D+00-0.744D+00 0.151D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.00D-05 DE=-1.85D-08 OVMax= 1.72D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300054498303268E-01 Delta-E= -0.000000000893 Rises=F Damp=F DIIS: error= 2.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300054498303268E-01 IErMin= 7 ErrMin= 2.94D-07 ErrMax= 2.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-02-0.172D-01 0.273D-01-0.593D-01 0.152D+00-0.515D+00 Coeff-Com: 0.140D+01 Coeff: 0.732D-02-0.172D-01 0.273D-01-0.593D-01 0.152D+00-0.515D+00 Coeff: 0.140D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=2.04D-06 DE=-8.93D-10 OVMax= 3.11D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300054497896838E-01 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 5.35D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300054497896838E-01 IErMin= 8 ErrMin= 5.35D-08 ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 6.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-03 0.156D-02-0.248D-02 0.559D-02-0.181D-01 0.900D-01 Coeff-Com: -0.380D+00 0.130D+01 Coeff: -0.666D-03 0.156D-02-0.248D-02 0.559D-02-0.181D-01 0.900D-01 Coeff: -0.380D+00 0.130D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.59D-08 MaxDP=2.94D-07 DE=-4.06D-11 OVMax= 4.33D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300054497887743E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.26D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300054497887743E-01 IErMin= 9 ErrMin= 1.26D-08 ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 1.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-03-0.285D-03 0.459D-03-0.108D-02 0.456D-02-0.294D-01 Coeff-Com: 0.145D+00-0.656D+00 0.154D+01 Coeff: 0.122D-03-0.285D-03 0.459D-03-0.108D-02 0.456D-02-0.294D-01 Coeff: 0.145D+00-0.656D+00 0.154D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=7.61D-08 DE=-9.09D-13 OVMax= 9.39D-08 Cycle 10 Pass 1 IDiag 3: E= 0.300054497886606E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.76D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300054497886606E-01 IErMin=10 ErrMin= 3.76D-09 ErrMax= 3.76D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-16 BMatP= 1.17D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-04 0.258D-04-0.430D-04 0.132D-03-0.108D-02 0.918D-02 Coeff-Com: -0.495D-01 0.248D+00-0.767D+00 0.156D+01 Coeff: -0.112D-04 0.258D-04-0.430D-04 0.132D-03-0.108D-02 0.918D-02 Coeff: -0.495D-01 0.248D+00-0.767D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.73D-09 MaxDP=2.34D-08 DE=-1.14D-13 OVMax= 3.34D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300054497887E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0006 KE=-5.060191010222D+01 PE=-2.020786263318D+02 EE= 1.158264747429D+02 Leave Link 502 at Thu Oct 1 10:37:02 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 10:37:02 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 10:37:02 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 10:37:02 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.30842774D-05 2.26803100D-01-5.91703659D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291254 -0.000075415 -0.000045403 2 1 0.000089165 0.000057168 -0.000012988 3 1 0.000102146 -0.000051912 0.000056231 4 6 -0.000114002 0.000067658 -0.000061833 5 1 0.000175523 0.000004869 0.000047560 6 6 -0.000244918 0.000023222 -0.000236800 7 1 0.000065216 -0.000060520 -0.000005853 8 1 0.000081559 0.000034590 0.000094127 9 6 0.000244699 0.000024041 0.000236278 10 1 -0.000081834 0.000034424 -0.000094074 11 1 -0.000064927 -0.000060572 0.000006011 12 6 0.000115030 0.000067710 0.000062368 13 1 -0.000175892 0.000005175 -0.000047832 14 6 0.000290597 -0.000075492 0.000045534 15 1 -0.000089047 0.000057107 0.000012852 16 1 -0.000102059 -0.000052054 -0.000056179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291254 RMS 0.000114724 Leave Link 716 at Thu Oct 1 10:37:02 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 0.000260366 RMS 0.000090477 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .90477D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -6.47D-06 DEPred=-5.34D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.5429D+00 4.3519D-01 Trust test= 1.21D+00 RLast= 1.45D-01 DXMaxT set to 9.17D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00207 0.00635 0.01728 0.01861 Eigenvalues --- 0.02986 0.03195 0.03195 0.03301 0.03838 Eigenvalues --- 0.03882 0.05302 0.05328 0.09534 0.10311 Eigenvalues --- 0.12564 0.12958 0.15623 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16660 0.19298 0.21894 Eigenvalues --- 0.22000 0.22834 0.31363 0.32172 0.34809 Eigenvalues --- 0.35367 0.35371 0.35442 0.36521 0.36633 Eigenvalues --- 0.36676 0.36738 0.36800 0.36975 0.40467 Eigenvalues --- 0.62837 0.84507 Eigenvalue 1 is 2.45D-05 Eigenvector: D22 D9 D24 D8 D20 1 -0.28228 -0.28194 -0.28143 -0.28110 -0.27520 D10 D23 D6 D25 D5 1 -0.27488 -0.27323 -0.27291 -0.27238 -0.27207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.84385940D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -6.47D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1469750296D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.87D-10 Info= 0 Equed=N FErr= 3.79D-08 BErr= 5.30D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.37D-09 Info= 0 Equed=N FErr= 1.02D-08 BErr= 7.35D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.84D-09 Info= 0 Equed=N FErr= 6.90D-09 BErr= 8.99D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.77D-09 Info= 0 Equed=N FErr= 1.79D-09 BErr= 5.65D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 5.17D-08 Info= 0 Equed=N FErr= 2.40D-10 BErr= 9.61D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 8.31D-08 Info= 0 Equed=N FErr= 1.34D-10 BErr= 3.23D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.36D-07 Info= 0 Equed=N FErr= 6.69D-11 BErr= 4.54D-17 Old DIIS coefficients: -0.42122 3.45485 -5.40983 3.37620 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.19714 1.61698 -2.00000 1.58017 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10650300 RMS(Int)= 0.00347582 Iteration 2 RMS(Cart)= 0.00548631 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 ITry= 1 IFail=0 DXMaxC= 2.58D-01 DCOld= 1.00D+10 DXMaxT= 9.17D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03980 -0.00000 -0.00001 0.00003 0.00003 2.03982 R2 2.04022 0.00000 0.00014 -0.00003 0.00011 2.04033 R3 2.51708 0.00011 -0.00008 -0.00003 -0.00011 2.51697 R4 2.06275 0.00011 0.00030 0.00002 0.00032 2.06307 R5 2.83627 0.00001 -0.00036 0.00010 -0.00025 2.83602 R6 2.09955 0.00000 0.00118 -0.00065 0.00053 2.10008 R7 2.09969 0.00002 -0.00064 -0.00017 -0.00081 2.09888 R8 2.89873 0.00018 0.00057 0.00099 0.00155 2.90029 R9 2.09970 0.00002 -0.00064 -0.00017 -0.00081 2.09888 R10 2.09954 0.00000 0.00119 -0.00065 0.00054 2.10008 R11 2.83627 0.00001 -0.00035 0.00010 -0.00025 2.83602 R12 2.06275 0.00011 0.00030 0.00002 0.00032 2.06307 R13 2.51708 0.00011 -0.00008 -0.00003 -0.00011 2.51697 R14 2.03980 -0.00000 -0.00001 0.00003 0.00003 2.03982 R15 2.04022 0.00000 0.00014 -0.00002 0.00011 2.04033 A1 1.96744 0.00016 0.00038 0.00066 0.00104 1.96849 A2 2.16492 -0.00006 -0.00001 -0.00029 -0.00031 2.16462 A3 2.15082 -0.00010 -0.00037 -0.00037 -0.00074 2.15008 A4 2.11934 0.00004 -0.00076 0.00083 0.00008 2.11942 A5 2.14700 0.00022 0.00129 0.00157 0.00286 2.14986 A6 2.01684 -0.00026 -0.00056 -0.00240 -0.00295 2.01389 A7 1.91397 0.00007 -0.00718 0.00307 -0.00411 1.90986 A8 1.90869 0.00011 0.00759 -0.00095 0.00664 1.91532 A9 1.97922 -0.00019 0.00106 -0.00345 -0.00238 1.97684 A10 1.83313 0.00004 -0.00011 0.00098 0.00086 1.83399 A11 1.91644 0.00002 0.00012 0.00029 0.00042 1.91686 A12 1.90666 -0.00003 -0.00153 0.00038 -0.00114 1.90552 A13 1.90666 -0.00003 -0.00154 0.00038 -0.00114 1.90552 A14 1.91643 0.00002 0.00012 0.00030 0.00042 1.91685 A15 1.97923 -0.00019 0.00107 -0.00346 -0.00238 1.97685 A16 1.83313 0.00004 -0.00011 0.00098 0.00086 1.83399 A17 1.90865 0.00011 0.00760 -0.00095 0.00665 1.91529 A18 1.91401 0.00007 -0.00720 0.00308 -0.00412 1.90989 A19 2.01685 -0.00026 -0.00055 -0.00241 -0.00295 2.01390 A20 2.14700 0.00022 0.00128 0.00157 0.00286 2.14986 A21 2.11934 0.00004 -0.00076 0.00083 0.00008 2.11942 A22 2.16492 -0.00006 -0.00001 -0.00029 -0.00031 2.16461 A23 2.15082 -0.00010 -0.00037 -0.00037 -0.00074 2.15008 A24 1.96745 0.00016 0.00038 0.00066 0.00104 1.96849 D1 -3.14036 0.00001 -0.00243 0.00172 -0.00070 -3.14106 D2 0.00175 -0.00000 -0.00967 0.00340 -0.00627 -0.00452 D3 0.00126 -0.00000 -0.00242 0.00101 -0.00141 -0.00015 D4 -3.13982 -0.00002 -0.00967 0.00269 -0.00698 3.13639 D5 -0.99222 -0.00006 -0.17812 0.02161 -0.15653 -1.14874 D6 1.00921 0.00009 -0.17806 0.02395 -0.15409 0.85512 D7 -3.14138 -0.00000 -0.17370 0.02137 -0.15234 2.98946 D8 2.14987 -0.00007 -0.18497 0.02319 -0.16179 1.98808 D9 -2.13189 0.00007 -0.18491 0.02554 -0.15936 -2.29124 D10 0.00070 -0.00001 -0.18055 0.02295 -0.15760 -0.15690 D11 -2.98118 -0.00002 0.06942 -0.01081 0.05861 -2.92258 D12 -0.97952 0.00002 0.06850 -0.00926 0.05924 -0.92029 D13 1.16833 -0.00001 0.06001 -0.00749 0.05251 1.22085 D14 1.15419 0.00001 0.07789 -0.01258 0.06531 1.21951 D15 -3.12733 0.00005 0.07697 -0.01103 0.06594 -3.06139 D16 -0.97948 0.00002 0.06848 -0.00926 0.05922 -0.92026 D17 -0.84747 -0.00003 0.07881 -0.01413 0.06468 -0.78278 D18 1.15419 0.00001 0.07789 -0.01258 0.06531 1.21950 D19 -2.98114 -0.00002 0.06940 -0.01081 0.05859 -2.92255 D20 0.00161 -0.00001 -0.18075 0.02298 -0.15777 -0.15616 D21 -3.14052 -0.00000 -0.17389 0.02140 -0.15249 2.99018 D22 -2.13096 0.00008 -0.18512 0.02557 -0.15953 -2.29050 D23 1.01010 0.00009 -0.17826 0.02399 -0.15425 0.85585 D24 2.15079 -0.00007 -0.18518 0.02323 -0.16196 1.98883 D25 -0.99133 -0.00006 -0.17831 0.02165 -0.15668 -1.14801 D26 0.00181 -0.00000 -0.00969 0.00340 -0.00629 -0.00449 D27 -3.13976 -0.00002 -0.00969 0.00268 -0.00701 3.13642 D28 -3.14035 0.00001 -0.00243 0.00173 -0.00070 -3.14105 D29 0.00127 -0.00000 -0.00243 0.00101 -0.00142 -0.00015 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.257794 0.001800 NO RMS Displacement 0.105913 0.001200 NO Predicted change in Energy=-1.301882D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864785 -0.457328 0.020135 2 1 0 -3.436729 0.264252 -0.543218 3 1 0 -3.468467 -1.272385 0.390260 4 6 0 -1.554610 -0.361987 0.240059 5 1 0 -1.017545 -1.117822 0.816385 6 6 0 -0.714607 0.767692 -0.280029 7 1 0 -0.684850 0.725532 -1.390144 8 1 0 -1.200299 1.737427 -0.040601 9 6 0 0.714559 0.767895 0.279428 10 1 0 1.200149 1.737577 0.039567 11 1 0 0.684794 0.726231 1.389561 12 6 0 1.554709 -0.361897 -0.240176 13 1 0 1.017878 -1.117672 -0.816796 14 6 0 2.864753 -0.457388 -0.019531 15 1 0 3.436467 0.264124 0.544143 16 1 0 3.468547 -1.272511 -0.389329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079428 0.000000 3 H 1.079696 1.798234 0.000000 4 C 1.331922 2.132621 2.124674 0.000000 5 H 2.117206 3.100177 2.492487 1.091731 0.000000 6 C 2.492797 2.780767 3.492127 1.500756 2.202058 7 H 2.853097 2.915973 3.861352 2.144001 2.894376 8 H 2.755205 2.724792 3.793310 2.147521 2.986683 9 C 3.792112 4.261877 4.655399 2.535214 2.616188 10 H 4.619705 4.900098 5.565863 3.469446 3.697961 11 H 3.984426 4.575588 4.716211 2.742353 2.574300 12 C 4.428182 5.039677 5.143806 3.146186 2.881707 13 H 4.026361 4.672053 4.648463 2.881960 2.609641 14 C 5.729676 6.364251 6.398580 4.428008 4.025813 15 H 6.364028 6.958676 7.075497 5.039377 4.671414 16 H 6.398694 7.075885 6.980682 5.143664 4.647870 6 7 8 9 10 6 C 0.000000 7 H 1.111314 0.000000 8 H 1.110680 1.763771 0.000000 9 C 1.534767 2.178902 2.170045 0.000000 10 H 2.170048 2.573233 2.401786 1.110681 0.000000 11 H 2.178892 3.098820 2.573219 1.111313 1.763772 12 C 2.535223 2.742362 3.469446 1.500756 2.147500 13 H 2.616146 2.573987 3.697888 2.202061 2.986474 14 C 3.792163 3.984666 4.619773 2.492795 2.755407 15 H 4.261954 4.575982 4.900218 2.780762 2.725211 16 H 4.655443 4.716408 5.565919 3.492125 3.793443 11 12 13 14 15 11 H 0.000000 12 C 2.144019 0.000000 13 H 2.894639 1.091730 0.000000 14 C 2.852843 1.331923 2.117205 0.000000 15 H 2.915472 2.132621 3.100176 1.079428 0.000000 16 H 3.861178 2.124674 2.492485 1.079696 1.798234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.98D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864855 -0.458569 -0.002233 2 1 0 -3.432414 0.263211 -0.569749 3 1 0 -3.471388 -1.273758 0.362909 4 6 0 -1.556425 -0.363305 0.227882 5 1 0 -1.023845 -1.119345 0.808088 6 6 0 -0.712417 0.766559 -0.285273 7 1 0 -0.674049 0.724793 -1.395139 8 1 0 -1.199955 1.736209 -0.049276 9 6 0 0.712366 0.766564 0.285253 10 1 0 1.199799 1.736331 0.049511 11 1 0 0.673990 0.724506 1.395107 12 6 0 1.556525 -0.363043 -0.228219 13 1 0 1.024185 -1.118614 -0.809254 14 6 0 2.864818 -0.458612 0.002548 15 1 0 3.432140 0.262700 0.570896 16 1 0 3.471465 -1.273603 -0.362844 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2965673 1.5285183 1.4170066 Leave Link 202 at Thu Oct 1 10:37:03 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= 101.658139268 ECS= 2.824722792 EG= 0.286701106 EHC= 0.000480970 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.770044136 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 136.7689876732 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 10:37:03 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 10:37:03 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 10:37:03 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_gauche4.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000036 0.001715 0.000001 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:03 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= 0.518477371577148E-01 DIIS: error= 8.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.518477371577148E-01 IErMin= 1 ErrMin= 8.11D-03 ErrMax= 8.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-03 BMatP= 3.59D-03 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.84D-03 MaxDP=2.32D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.357227483642930E-01 Delta-E= -0.016124988793 Rises=F Damp=F DIIS: error= 4.02D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.357227483642930E-01 IErMin= 2 ErrMin= 4.02D-03 ErrMax= 4.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-04 BMatP= 3.59D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.02D-02 Coeff-Com: -0.840D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.806D+00 0.181D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.57D-03 MaxDP=2.12D-02 DE=-1.61D-02 OVMax= 2.89D-02 Cycle 3 Pass 1 IDiag 3: E= 0.301920986206881E-01 Delta-E= -0.005530649744 Rises=F Damp=F DIIS: error= 7.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301920986206881E-01 IErMin= 3 ErrMin= 7.19D-04 ErrMax= 7.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-05 BMatP= 8.38D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.19D-03 Coeff-Com: 0.484D+00-0.116D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.480D+00-0.115D+01 0.167D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.99D-04 MaxDP=4.29D-03 DE=-5.53D-03 OVMax= 6.72D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300179096916224E-01 Delta-E= -0.000174188929 Rises=F Damp=F DIIS: error= 8.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300179096916224E-01 IErMin= 4 ErrMin= 8.75D-05 ErrMax= 8.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 2.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D+00 0.512D+00-0.831D+00 0.153D+01 Coeff: -0.212D+00 0.512D+00-0.831D+00 0.153D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=6.96D-04 DE=-1.74D-04 OVMax= 1.29D-03 Cycle 5 Pass 1 IDiag 3: E= 0.300132689704071E-01 Delta-E= -0.000004640721 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300132689704071E-01 IErMin= 5 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 6.54D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D-01-0.154D+00 0.258D+00-0.630D+00 0.146D+01 Coeff: 0.635D-01-0.154D+00 0.258D+00-0.630D+00 0.146D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=1.48D-04 DE=-4.64D-06 OVMax= 3.51D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300129692342637E-01 Delta-E= -0.000000299736 Rises=F Damp=F DIIS: error= 7.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300129692342637E-01 IErMin= 6 ErrMin= 7.27D-06 ErrMax= 7.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.847D-02 0.204D-01-0.366D-01 0.126D+00-0.573D+00 0.147D+01 Coeff: -0.847D-02 0.204D-01-0.366D-01 0.126D+00-0.573D+00 0.147D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=8.32D-06 MaxDP=5.01D-05 DE=-3.00D-07 OVMax= 1.07D-04 Cycle 7 Pass 1 IDiag 3: E= 0.300129440686305E-01 Delta-E= -0.000000025166 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300129440686305E-01 IErMin= 7 ErrMin= 1.70D-06 ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04-0.315D-04 0.131D-02-0.218D-01 0.189D+00-0.720D+00 Coeff-Com: 0.155D+01 Coeff: 0.218D-04-0.315D-04 0.131D-02-0.218D-01 0.189D+00-0.720D+00 Coeff: 0.155D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.09D-05 DE=-2.52D-08 OVMax= 1.91D-05 Cycle 8 Pass 1 IDiag 3: E= 0.300129427976685E-01 Delta-E= -0.000000001271 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300129427976685E-01 IErMin= 8 ErrMin= 2.47D-07 ErrMax= 2.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-04-0.194D-03-0.165D-04 0.523D-02-0.502D-01 0.201D+00 Coeff-Com: -0.511D+00 0.136D+01 Coeff: 0.770D-04-0.194D-03-0.165D-04 0.523D-02-0.502D-01 0.201D+00 Coeff: -0.511D+00 0.136D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=1.11D-06 DE=-1.27D-09 OVMax= 1.94D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300129427752438E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300129427752438E-01 IErMin= 9 ErrMin= 5.62D-08 ErrMax= 5.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 4.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-04 0.790D-04 0.136D-04-0.222D-02 0.212D-01-0.854D-01 Coeff-Com: 0.226D+00-0.718D+00 0.156D+01 Coeff: -0.314D-04 0.790D-04 0.136D-04-0.222D-02 0.212D-01-0.854D-01 Coeff: 0.226D+00-0.718D+00 0.156D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=2.98D-07 DE=-2.24D-11 OVMax= 3.46D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300129427737659E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300129427737659E-01 IErMin=10 ErrMin= 1.46D-08 ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-14 BMatP= 2.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.700D-05-0.184D-04-0.348D-04 0.108D-02-0.982D-02 0.393D-01 Coeff-Com: -0.104D+00 0.340D+00-0.915D+00 0.165D+01 Coeff: 0.700D-05-0.184D-04-0.348D-04 0.108D-02-0.982D-02 0.393D-01 Coeff: -0.104D+00 0.340D+00-0.915D+00 0.165D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.50D-07 DE=-1.48D-12 OVMax= 1.16D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300129427737090E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.24D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.300129427737090E-01 IErMin=11 ErrMin= 6.24D-09 ErrMax= 6.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-15 BMatP= 2.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-05 0.102D-04 0.240D-04-0.682D-03 0.618D-02-0.247D-01 Coeff-Com: 0.657D-01-0.217D+00 0.619D+00-0.137D+01 0.192D+01 Coeff: -0.383D-05 0.102D-04 0.240D-04-0.682D-03 0.618D-02-0.247D-01 Coeff: 0.657D-01-0.217D+00 0.619D+00-0.137D+01 0.192D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.84D-09 MaxDP=8.03D-08 DE=-5.68D-14 OVMax= 5.89D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300129427737E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0006 KE=-5.060145930370D+01 PE=-2.018444661738D+02 EE= 1.157069507471D+02 Leave Link 502 at Thu Oct 1 10:37:03 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 10:37:03 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 10:37:03 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 10:37:03 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.24847815D-05 1.96157491D-01-5.47100288D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141388 -0.000010205 -0.000082869 2 1 0.000048432 0.000041900 0.000015026 3 1 0.000044578 -0.000011060 0.000021544 4 6 0.000001503 -0.000022756 -0.000048412 5 1 -0.000040097 -0.000110992 0.000081338 6 6 -0.000115786 0.000141077 0.000076741 7 1 -0.000016143 -0.000037668 0.000026939 8 1 0.000032532 0.000009976 0.000017562 9 6 0.000115528 0.000140913 -0.000076710 10 1 -0.000032564 0.000009795 -0.000017635 11 1 0.000016152 -0.000037620 -0.000026904 12 6 -0.000001293 -0.000023006 0.000048726 13 1 0.000040322 -0.000111089 -0.000081691 14 6 0.000141228 -0.000010178 0.000083076 15 1 -0.000048456 0.000041923 -0.000015108 16 1 -0.000044548 -0.000011008 -0.000021624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141388 RMS 0.000064662 Leave Link 716 at Thu Oct 1 10:37:03 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 0.000308148 RMS 0.000085521 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85521D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 DE= 7.49D-06 DEPred=-1.30D-05 R=-5.76D-01 Trust test=-5.76D-01 RLast= 5.75D-01 DXMaxT set to 4.59D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00001 0.00208 0.00635 0.01730 0.01862 Eigenvalues --- 0.03053 0.03195 0.03195 0.03319 0.03819 Eigenvalues --- 0.03898 0.05213 0.05307 0.09508 0.09991 Eigenvalues --- 0.12777 0.12942 0.15148 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16745 0.21893 0.22000 Eigenvalues --- 0.22779 0.23965 0.31363 0.32181 0.34971 Eigenvalues --- 0.35371 0.35418 0.35442 0.36521 0.36633 Eigenvalues --- 0.36676 0.36735 0.36800 0.37000 0.43496 Eigenvalues --- 0.62837 0.83541 Eigenvalue 1 is 1.09D-05 Eigenvector: D24 D8 D22 D9 D20 1 0.28138 0.28105 0.28070 0.28037 0.27510 D10 D25 D5 D23 D6 1 0.27478 0.27304 0.27273 0.27236 0.27205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.82226786D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 7.49D-06 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1724462972D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 1.88D-11 Info= 0 Equed=N FErr= 4.46D-07 BErr= 4.87D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.10D-11 Info= 0 Equed=N FErr= 3.56D-07 BErr= 2.98D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.13D-10 Info= 0 Equed=N FErr= 6.71D-08 BErr= 1.18D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.21D-09 Info= 0 Equed=N FErr= 1.27D-09 BErr= 7.27D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 8.22D-09 Info= 0 Equed=N FErr= 7.94D-10 BErr= 5.04D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 9.23D-08 Info= 0 Equed=N FErr= 4.52D-11 BErr= 4.40D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.33D-06 Info= 0 Equed=N FErr= 1.40D-12 BErr= 6.64D-17 RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300672652609E-01 0.300397858892E-01 0.300284584611E-01 0.300238329765E-01 0.300195948796E-01 Energies = 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 Point number 1 has energy 0.3006726526D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300397858892E-01 0.300284584611E-01 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 Energies = 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 Point number 1 has energy 0.3003978589D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300284584611E-01 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 Energies = 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 Point number 1 has energy 0.3002845846D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 Energies = 0.300054497887E-01 0.300129427737E-01 Point number 1 has energy 0.3002383298D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 Energies = 0.300129427737E-01 Point number 1 has energy 0.3001959488D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 Point number 1 has energy 0.3001623367D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 Point number 2 has energy 0.3001191518D-01 and has been removed IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.14926 0.85074 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10741803 RMS(Int)= 0.00369622 Iteration 2 RMS(Cart)= 0.00571971 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 ITry= 1 IFail=0 DXMaxC= 2.65D-01 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03982 -0.00001 -0.00002 -0.00003 -0.00006 2.03977 R2 2.04033 -0.00001 -0.00009 -0.00003 -0.00012 2.04020 R3 2.51697 0.00005 0.00009 0.00010 0.00019 2.51716 R4 2.06307 0.00010 -0.00027 0.00029 0.00001 2.06308 R5 2.83602 0.00013 0.00022 0.00020 0.00042 2.83644 R6 2.10008 -0.00003 -0.00045 -0.00036 -0.00082 2.09926 R7 2.09888 -0.00000 0.00069 -0.00001 0.00068 2.09956 R8 2.90029 0.00013 -0.00132 0.00078 -0.00054 2.89975 R9 2.09888 -0.00000 0.00069 -0.00001 0.00069 2.09957 R10 2.10008 -0.00003 -0.00046 -0.00036 -0.00082 2.09926 R11 2.83602 0.00013 0.00022 0.00020 0.00042 2.83644 R12 2.06307 0.00010 -0.00027 0.00029 0.00001 2.06308 R13 2.51697 0.00005 0.00009 0.00010 0.00019 2.51716 R14 2.03982 -0.00001 -0.00002 -0.00003 -0.00005 2.03977 R15 2.04033 -0.00001 -0.00009 -0.00003 -0.00012 2.04020 A1 1.96849 0.00007 -0.00089 0.00110 0.00022 1.96870 A2 2.16462 -0.00005 0.00026 -0.00049 -0.00023 2.16438 A3 2.15008 -0.00003 0.00063 -0.00061 0.00002 2.15010 A4 2.11942 -0.00003 -0.00007 0.00027 0.00020 2.11962 A5 2.14986 -0.00015 -0.00243 0.00058 -0.00185 2.14801 A6 2.01389 0.00018 0.00251 -0.00085 0.00166 2.01555 A7 1.90986 -0.00013 0.00350 0.00108 0.00458 1.91444 A8 1.91532 -0.00006 -0.00565 -0.00063 -0.00627 1.90905 A9 1.97684 0.00031 0.00202 -0.00063 0.00139 1.97824 A10 1.83399 0.00005 -0.00073 0.00102 0.00029 1.83428 A11 1.91686 -0.00007 -0.00036 -0.00028 -0.00064 1.91623 A12 1.90552 -0.00012 0.00097 -0.00045 0.00052 1.90604 A13 1.90552 -0.00012 0.00097 -0.00045 0.00052 1.90604 A14 1.91685 -0.00007 -0.00036 -0.00028 -0.00064 1.91621 A15 1.97685 0.00031 0.00202 -0.00063 0.00139 1.97824 A16 1.83399 0.00005 -0.00073 0.00102 0.00029 1.83429 A17 1.91529 -0.00006 -0.00566 -0.00063 -0.00628 1.90901 A18 1.90989 -0.00013 0.00351 0.00108 0.00459 1.91448 A19 2.01390 0.00018 0.00251 -0.00086 0.00166 2.01555 A20 2.14986 -0.00015 -0.00243 0.00059 -0.00185 2.14801 A21 2.11942 -0.00003 -0.00007 0.00027 0.00020 2.11962 A22 2.16461 -0.00005 0.00026 -0.00049 -0.00023 2.16438 A23 2.15008 -0.00003 0.00063 -0.00061 0.00002 2.15010 A24 1.96849 0.00007 -0.00089 0.00110 0.00022 1.96870 D1 -3.14106 -0.00002 0.00060 0.00051 0.00110 -3.13995 D2 -0.00452 -0.00002 0.00534 0.00089 0.00623 0.00171 D3 -0.00015 0.00000 0.00120 0.00050 0.00170 0.00155 D4 3.13639 0.00000 0.00594 0.00089 0.00683 -3.13997 D5 -1.14874 0.00003 0.13316 0.02438 0.15755 -0.99120 D6 0.85512 -0.00002 0.13109 0.02586 0.15695 1.01207 D7 2.98946 -0.00000 0.12960 0.02438 0.15398 -3.13974 D8 1.98808 0.00003 0.13764 0.02475 0.16239 2.15046 D9 -2.29124 -0.00001 0.13557 0.02623 0.16179 -2.12945 D10 -0.15690 0.00000 0.13408 0.02475 0.15883 0.00193 D11 -2.92258 0.00001 -0.04986 -0.00875 -0.05861 -2.98119 D12 -0.92029 -0.00003 -0.05039 -0.00793 -0.05833 -0.97861 D13 1.22085 -0.00003 -0.04468 -0.00719 -0.05186 1.16899 D14 1.21951 0.00001 -0.05556 -0.00950 -0.06507 1.15444 D15 -3.06139 -0.00002 -0.05610 -0.00868 -0.06478 -3.12617 D16 -0.92026 -0.00003 -0.05038 -0.00793 -0.05831 -0.97857 D17 -0.78278 0.00005 -0.05503 -0.01032 -0.06535 -0.84814 D18 1.21950 0.00001 -0.05556 -0.00950 -0.06507 1.15444 D19 -2.92255 0.00001 -0.04985 -0.00875 -0.05860 -2.98115 D20 -0.15616 0.00000 0.13422 0.02480 0.15902 0.00286 D21 2.99018 -0.00000 0.12973 0.02443 0.15416 -3.13884 D22 -2.29050 -0.00001 0.13572 0.02628 0.16199 -2.12850 D23 0.85585 -0.00002 0.13123 0.02591 0.15713 1.01298 D24 1.98883 0.00003 0.13779 0.02480 0.16258 2.15141 D25 -1.14801 0.00003 0.13329 0.02443 0.15773 -0.99029 D26 -0.00449 -0.00002 0.00535 0.00089 0.00625 0.00176 D27 3.13642 0.00000 0.00596 0.00089 0.00685 -3.13992 D28 -3.14105 -0.00002 0.00060 0.00051 0.00110 -3.13994 D29 -0.00015 0.00000 0.00120 0.00050 0.00171 0.00156 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.265148 0.001800 NO RMS Displacement 0.108007 0.001200 NO Predicted change in Energy=-7.581940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:03 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816724 -0.524329 -0.007047 2 1 0 -3.388056 0.124029 -0.653819 3 1 0 -3.397494 -1.349427 0.377036 4 6 0 -1.532377 -0.335316 0.291307 5 1 0 -0.994065 -1.019436 0.950162 6 6 0 -0.728000 0.813956 -0.242627 7 1 0 -0.754827 0.805618 -1.353153 8 1 0 -1.211226 1.770248 0.051331 9 6 0 0.727962 0.814180 0.241942 10 1 0 1.211056 1.770398 -0.052483 11 1 0 0.754775 0.806395 1.352471 12 6 0 1.532532 -0.335202 -0.291465 13 1 0 0.994583 -1.019203 -0.950739 14 6 0 2.816644 -0.524417 0.007771 15 1 0 3.387614 0.123814 0.654989 16 1 0 3.397566 -1.349569 -0.375966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079398 0.000000 3 H 1.079630 1.798283 0.000000 4 C 1.332024 2.132558 2.124719 0.000000 5 H 2.117420 3.100236 2.492758 1.091737 0.000000 6 C 2.491841 2.778665 3.491476 1.500978 2.203374 7 H 2.798603 2.808474 3.823802 2.147222 2.948443 8 H 2.801092 2.818841 3.823379 2.143392 2.938944 9 C 3.797157 4.268525 4.660347 2.536319 2.613254 10 H 4.635822 4.921785 5.581803 3.475435 3.694729 11 H 4.046569 4.653373 4.779161 2.767786 2.560068 12 C 4.362647 4.955237 5.077470 3.119822 2.897155 13 H 3.957463 4.539015 4.600258 2.897569 2.751026 14 C 5.633387 6.273474 6.279531 4.362354 3.956595 15 H 6.273133 6.900919 6.948769 4.954733 4.537979 16 H 6.279691 6.949342 6.836655 5.077234 4.599350 6 7 8 9 10 6 C 0.000000 7 H 1.110882 0.000000 8 H 1.111042 1.763912 0.000000 9 C 1.534481 2.177859 2.170449 0.000000 10 H 2.170455 2.547006 2.424505 1.111044 0.000000 11 H 2.177847 3.098274 2.546986 1.110880 1.763913 12 C 2.536326 2.767791 3.475433 1.500977 2.143365 13 H 2.613271 2.559755 3.694695 2.203376 2.938639 14 C 3.797162 4.046791 4.635851 2.491840 2.801379 15 H 4.268523 4.653742 4.921837 2.778661 2.819426 16 H 4.660355 4.779341 5.581828 3.491475 3.823567 11 12 13 14 15 11 H 0.000000 12 C 2.147248 0.000000 13 H 2.948744 1.091737 0.000000 14 C 2.798317 1.332024 2.117419 0.000000 15 H 2.807888 2.132557 3.100234 1.079399 0.000000 16 H 3.823613 2.124719 2.492756 1.079630 1.798284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.09D-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 -2.816625 -0.526858 -0.024945 2 1 0 -3.383888 0.121783 -0.675006 3 1 0 -3.399790 -1.352127 0.355121 4 6 0 -1.534178 -0.337973 0.281550 5 1 0 -1.000008 -1.022381 0.943471 6 6 0 -0.726470 0.811536 -0.246816 7 1 0 -0.746325 0.803688 -1.357493 8 1 0 -1.211538 1.767698 0.044523 9 6 0 0.726421 0.811551 0.246885 10 1 0 1.211348 1.767901 -0.044080 11 1 0 0.746261 0.803277 1.357557 12 6 0 1.534330 -0.337593 -0.281967 13 1 0 1.000535 -1.021305 -0.944907 14 6 0 2.816539 -0.526936 0.025243 15 1 0 3.383431 0.121011 0.676319 16 1 0 3.399864 -1.351917 -0.355203 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3817984 1.5690062 1.4411964 Leave Link 202 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.776411790 ECS= 2.824608252 EG= 0.286614019 EHC= 0.000480940 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.888115001 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 136.8870585381 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 10:37:04 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 10:37:04 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 10:37:04 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_gauche4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000039 -0.001748 -0.000001 Ang= -0.20 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:04 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= 0.524924802791702E-01 DIIS: error= 8.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.524924802791702E-01 IErMin= 1 ErrMin= 8.19D-03 ErrMax= 8.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-03 BMatP= 3.68D-03 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.19D-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=3.90D-03 MaxDP=2.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.359156926415665E-01 Delta-E= -0.016576787638 Rises=F Damp=F DIIS: error= 4.07D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.359156926415665E-01 IErMin= 2 ErrMin= 4.07D-03 ErrMax= 4.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-04 BMatP= 3.68D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 Coeff-Com: -0.841D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.807D+00 0.181D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.64D-03 MaxDP=2.16D-02 DE=-1.66D-02 OVMax= 2.99D-02 Cycle 3 Pass 1 IDiag 3: E= 0.301906395933997E-01 Delta-E= -0.005725053048 Rises=F Damp=F DIIS: error= 7.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301906395933997E-01 IErMin= 3 ErrMin= 7.31D-04 ErrMax= 7.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 8.61D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.31D-03 Coeff-Com: 0.476D+00-0.114D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.472D+00-0.113D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.20D-04 MaxDP=4.84D-03 DE=-5.73D-03 OVMax= 6.49D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300082796658216E-01 Delta-E= -0.000182359928 Rises=F Damp=F DIIS: error= 8.95D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300082796658216E-01 IErMin= 4 ErrMin= 8.95D-05 ErrMax= 8.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-07 BMatP= 2.47D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.215D+00 0.523D+00-0.849D+00 0.154D+01 Coeff: -0.215D+00 0.523D+00-0.849D+00 0.154D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.06D-04 MaxDP=7.11D-04 DE=-1.82D-04 OVMax= 1.30D-03 Cycle 5 Pass 1 IDiag 3: E= 0.300035701380068E-01 Delta-E= -0.000004709528 Rises=F Damp=F DIIS: error= 2.52D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300035701380068E-01 IErMin= 5 ErrMin= 2.52D-05 ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 6.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-01-0.132D+00 0.225D+00-0.573D+00 0.143D+01 Coeff: 0.543D-01-0.132D+00 0.225D+00-0.573D+00 0.143D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=1.66D-04 DE=-4.71D-06 OVMax= 3.52D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300032577993647E-01 Delta-E= -0.000000312339 Rises=F Damp=F DIIS: error= 7.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300032577993647E-01 IErMin= 6 ErrMin= 7.32D-06 ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-09 BMatP= 4.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.742D-02 0.182D-01-0.330D-01 0.122D+00-0.592D+00 0.149D+01 Coeff: -0.742D-02 0.182D-01-0.330D-01 0.122D+00-0.592D+00 0.149D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.72D-06 MaxDP=5.50D-05 DE=-3.12D-07 OVMax= 1.05D-04 Cycle 7 Pass 1 IDiag 3: E= 0.300032300182238E-01 Delta-E= -0.000000027781 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300032300182238E-01 IErMin= 7 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 3.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-03-0.814D-03 0.267D-02-0.277D-01 0.215D+00-0.747D+00 Coeff-Com: 0.156D+01 Coeff: 0.309D-03-0.814D-03 0.267D-02-0.277D-01 0.215D+00-0.747D+00 Coeff: 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=1.12D-05 DE=-2.78D-08 OVMax= 1.78D-05 Cycle 8 Pass 1 IDiag 3: E= 0.300032287175895E-01 Delta-E= -0.000000001301 Rises=F Damp=F DIIS: error= 2.50D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300032287175895E-01 IErMin= 8 ErrMin= 2.50D-07 ErrMax= 2.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-12 BMatP= 1.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.780D-05 0.357D-04-0.430D-03 0.702D-02-0.583D-01 0.212D+00 Coeff-Com: -0.527D+00 0.137D+01 Coeff: -0.780D-05 0.357D-04-0.430D-03 0.702D-02-0.583D-01 0.212D+00 Coeff: -0.527D+00 0.137D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=1.15D-06 DE=-1.30D-09 OVMax= 2.12D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300032286945111E-01 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300032286945111E-01 IErMin= 9 ErrMin= 5.58D-08 ErrMax= 5.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 4.16D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-04 0.393D-04 0.111D-03-0.307D-02 0.268D-01-0.992D-01 Coeff-Com: 0.254D+00-0.766D+00 0.159D+01 Coeff: -0.196D-04 0.393D-04 0.111D-03-0.307D-02 0.268D-01-0.992D-01 Coeff: 0.254D+00-0.766D+00 0.159D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=3.38D-07 DE=-2.31D-11 OVMax= 3.41D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300032286930616E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300032286930616E-01 IErMin=10 ErrMin= 1.67D-08 ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-05-0.359D-06-0.723D-04 0.133D-02-0.113D-01 0.416D-01 Coeff-Com: -0.107D+00 0.331D+00-0.834D+00 0.158D+01 Coeff: 0.155D-05-0.359D-06-0.723D-04 0.133D-02-0.113D-01 0.416D-01 Coeff: -0.107D+00 0.331D+00-0.834D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.53D-08 MaxDP=1.57D-07 DE=-1.45D-12 OVMax= 1.03D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300032286929195E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.90D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.300032286929195E-01 IErMin=11 ErrMin= 5.90D-09 ErrMax= 5.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-15 BMatP= 1.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.721D-06-0.455D-06 0.475D-04-0.855D-03 0.724D-02-0.266D-01 Coeff-Com: 0.684D-01-0.214D+00 0.572D+00-0.135D+01 0.194D+01 Coeff: -0.721D-06-0.455D-06 0.475D-04-0.855D-03 0.724D-02-0.266D-01 Coeff: 0.684D-01-0.214D+00 0.572D+00-0.135D+01 0.194D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=7.24D-08 DE=-1.42D-13 OVMax= 5.54D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300032286929E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0006 KE=-5.060168351257D+01 PE=-2.020852047822D+02 EE= 1.158298329853D+02 Leave Link 502 at Thu Oct 1 10:37:04 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 10:37:04 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 10:37:04 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 10:37:04 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.31472239D-05 2.26589898D-01-5.97024209D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082214 -0.000013007 -0.000021777 2 1 0.000034462 0.000020935 0.000003175 3 1 0.000038140 -0.000022571 0.000019592 4 6 -0.000037063 0.000049750 -0.000069295 5 1 0.000059478 -0.000000861 0.000035778 6 6 -0.000073235 -0.000026627 -0.000018642 7 1 0.000014644 -0.000028346 -0.000023433 8 1 0.000025377 0.000020560 0.000040053 9 6 0.000073215 -0.000026395 0.000018535 10 1 -0.000025485 0.000020450 -0.000040121 11 1 -0.000014530 -0.000028266 0.000023553 12 6 0.000037328 0.000049859 0.000069508 13 1 -0.000059569 -0.000000699 -0.000036008 14 6 0.000081959 -0.000013047 0.000021862 15 1 -0.000034408 0.000020907 -0.000003212 16 1 -0.000038100 -0.000022642 -0.000019570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082214 RMS 0.000038475 Leave Link 716 at Thu Oct 1 10:37:04 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 0.000078561 RMS 0.000029020 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29020D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -9.71D-06 DEPred=-7.58D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 7.7146D-01 1.7386D+00 Trust test= 1.28D+00 RLast= 5.80D-01 DXMaxT set to 7.71D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00000 0.00205 0.00635 0.01729 0.01868 Eigenvalues --- 0.02964 0.03195 0.03195 0.03346 0.03791 Eigenvalues --- 0.03891 0.04868 0.05306 0.09479 0.09521 Eigenvalues --- 0.12298 0.12951 0.13704 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16699 0.21633 0.21896 Eigenvalues --- 0.22000 0.23497 0.31363 0.32134 0.34640 Eigenvalues --- 0.35371 0.35417 0.35442 0.36362 0.36521 Eigenvalues --- 0.36633 0.36730 0.36800 0.36988 0.43622 Eigenvalues --- 0.62837 0.83687 Eigenvalue 1 is 2.58D-06 Eigenvector: D22 D9 D24 D8 D20 1 0.28090 0.28054 0.28040 0.28004 0.27448 D10 D23 D6 D25 D5 1 0.27414 0.27193 0.27160 0.27143 0.27110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.99448724D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -9.71D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1509266662D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.90D-11 Info= 0 Equed=N FErr= 5.29D-07 BErr= 8.21D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.58D-11 Info= 0 Equed=N FErr= 1.67D-07 BErr= 8.36D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.69D-09 Info= 0 Equed=N FErr= 3.58D-09 BErr= 6.74D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.78D-09 Info= 0 Equed=N FErr= 2.27D-09 BErr= 4.46D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.99D-08 Info= 0 Equed=N FErr= 1.20D-10 BErr= 6.77D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.32D-07 Info= 0 Equed=N FErr= 1.75D-11 BErr= 8.12D-17 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18710 1.27876 -0.55074 1.38667 -1.30179 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05884993 RMS(Int)= 0.00104133 Iteration 2 RMS(Cart)= 0.00165197 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000352 ITry= 1 IFail=0 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 7.71D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03977 -0.00001 0.00003 -0.00002 0.00001 2.03977 R2 2.04020 0.00000 0.00005 0.00001 0.00007 2.04027 R3 2.51716 0.00001 -0.00009 0.00004 -0.00005 2.51711 R4 2.06308 0.00005 0.00003 0.00016 0.00019 2.06328 R5 2.83644 -0.00004 -0.00023 0.00003 -0.00020 2.83623 R6 2.09926 0.00002 0.00038 0.00003 0.00041 2.09967 R7 2.09956 0.00002 -0.00044 0.00004 -0.00040 2.09916 R8 2.89975 0.00003 0.00046 0.00019 0.00065 2.90040 R9 2.09957 0.00002 -0.00044 0.00004 -0.00041 2.09916 R10 2.09926 0.00002 0.00038 0.00003 0.00041 2.09967 R11 2.83644 -0.00004 -0.00023 0.00003 -0.00020 2.83623 R12 2.06308 0.00005 0.00003 0.00016 0.00019 2.06328 R13 2.51716 0.00001 -0.00009 0.00004 -0.00005 2.51711 R14 2.03977 -0.00001 0.00003 -0.00002 0.00001 2.03978 R15 2.04020 0.00000 0.00005 0.00001 0.00007 2.04027 A1 1.96870 0.00006 0.00016 0.00031 0.00047 1.96917 A2 2.16438 -0.00002 0.00000 -0.00012 -0.00011 2.16427 A3 2.15010 -0.00004 -0.00016 -0.00020 -0.00036 2.14974 A4 2.11962 0.00001 -0.00003 -0.00010 -0.00012 2.11950 A5 2.14801 0.00006 0.00122 0.00004 0.00126 2.14928 A6 2.01555 -0.00008 -0.00120 0.00005 -0.00115 2.01440 A7 1.91444 0.00001 -0.00251 -0.00007 -0.00258 1.91186 A8 1.90905 0.00003 0.00361 0.00000 0.00361 1.91266 A9 1.97824 -0.00004 -0.00104 0.00032 -0.00072 1.97751 A10 1.83428 0.00002 0.00008 0.00024 0.00032 1.83460 A11 1.91623 0.00001 0.00033 -0.00009 0.00025 1.91647 A12 1.90604 -0.00002 -0.00036 -0.00040 -0.00077 1.90527 A13 1.90604 -0.00002 -0.00036 -0.00040 -0.00077 1.90528 A14 1.91621 0.00001 0.00033 -0.00009 0.00025 1.91646 A15 1.97824 -0.00004 -0.00104 0.00032 -0.00072 1.97752 A16 1.83429 0.00002 0.00008 0.00024 0.00032 1.83461 A17 1.90901 0.00003 0.00362 0.00000 0.00361 1.91262 A18 1.91448 0.00001 -0.00252 -0.00007 -0.00259 1.91189 A19 2.01555 -0.00008 -0.00120 0.00005 -0.00115 2.01441 A20 2.14801 0.00006 0.00122 0.00004 0.00126 2.14927 A21 2.11962 0.00001 -0.00003 -0.00010 -0.00012 2.11950 A22 2.16438 -0.00002 0.00000 -0.00012 -0.00011 2.16427 A23 2.15010 -0.00004 -0.00016 -0.00020 -0.00036 2.14974 A24 1.96870 0.00006 0.00016 0.00031 0.00047 1.96917 D1 -3.13995 -0.00000 -0.00011 -0.00113 -0.00124 -3.14120 D2 0.00171 -0.00000 -0.00354 -0.00021 -0.00375 -0.00204 D3 0.00155 -0.00001 -0.00084 -0.00015 -0.00100 0.00055 D4 -3.13997 -0.00001 -0.00427 0.00076 -0.00350 3.13971 D5 -0.99120 -0.00002 -0.08486 -0.00046 -0.08532 -1.07652 D6 1.01207 0.00003 -0.08416 -0.00020 -0.08436 0.92771 D7 -3.13974 -0.00000 -0.08271 -0.00051 -0.08321 3.06024 D8 2.15046 -0.00002 -0.08809 0.00041 -0.08769 2.06277 D9 -2.12945 0.00003 -0.08739 0.00066 -0.08673 -2.21618 D10 0.00193 -0.00000 -0.08594 0.00036 -0.08558 -0.08365 D11 -2.98119 -0.00001 0.03323 0.00019 0.03342 -2.94777 D12 -0.97861 0.00000 0.03331 0.00020 0.03351 -0.94510 D13 1.16899 -0.00001 0.02956 0.00026 0.02983 1.19881 D14 1.15444 0.00000 0.03697 0.00013 0.03709 1.19154 D15 -3.12617 0.00002 0.03705 0.00014 0.03719 -3.08898 D16 -0.97857 0.00000 0.03330 0.00020 0.03350 -0.94507 D17 -0.84814 -0.00001 0.03689 0.00011 0.03700 -0.81113 D18 1.15444 0.00000 0.03697 0.00013 0.03709 1.19153 D19 -2.98115 -0.00001 0.03322 0.00019 0.03341 -2.94774 D20 0.00286 -0.00000 -0.08605 0.00038 -0.08567 -0.08281 D21 -3.13884 -0.00000 -0.08280 -0.00049 -0.08329 3.06105 D22 -2.12850 0.00003 -0.08750 0.00068 -0.08682 -2.21533 D23 1.01298 0.00003 -0.08425 -0.00019 -0.08444 0.92854 D24 2.15141 -0.00002 -0.08820 0.00043 -0.08778 2.06363 D25 -0.99029 -0.00002 -0.08496 -0.00044 -0.08540 -1.07569 D26 0.00176 -0.00000 -0.00355 -0.00021 -0.00376 -0.00200 D27 -3.13992 -0.00001 -0.00428 0.00077 -0.00352 3.13975 D28 -3.13994 -0.00000 -0.00011 -0.00113 -0.00124 -3.14119 D29 0.00156 -0.00001 -0.00084 -0.00015 -0.00100 0.00056 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.144224 0.001800 NO RMS Displacement 0.058695 0.001200 NO Predicted change in Energy=-4.132838D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844840 -0.487791 0.007509 2 1 0 -3.417566 0.200310 -0.595493 3 1 0 -3.437730 -1.307202 0.385300 4 6 0 -1.545138 -0.349592 0.264194 5 1 0 -1.006337 -1.072251 0.880286 6 6 0 -0.720994 0.788486 -0.263232 7 1 0 -0.716673 0.760729 -1.373976 8 1 0 -1.205471 1.752667 0.000540 9 6 0 0.720949 0.788701 0.262587 10 1 0 1.205307 1.752821 -0.001634 11 1 0 0.716618 0.761467 1.373343 12 6 0 1.545263 -0.349486 -0.264335 13 1 0 1.006757 -1.072052 -0.880794 14 6 0 2.844787 -0.487867 -0.006840 15 1 0 3.417221 0.200134 0.596554 16 1 0 3.437808 -1.307337 -0.384295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079402 0.000000 3 H 1.079666 1.798598 0.000000 4 C 1.331996 2.132473 2.124521 0.000000 5 H 2.117410 3.100219 2.492365 1.091839 0.000000 6 C 2.492571 2.779901 3.491870 1.500871 2.202589 7 H 2.827791 2.866169 3.843897 2.145406 2.919832 8 H 2.776190 2.767387 3.807074 2.145781 2.965429 9 C 3.795965 4.267295 4.658592 2.535914 2.613085 10 H 4.628619 4.912627 5.574159 3.472139 3.694615 11 H 4.013743 4.613316 4.744916 2.753217 2.564020 12 C 4.400686 5.004160 5.115610 3.135271 2.888462 13 H 3.995653 4.612476 4.627284 2.888791 2.674687 14 C 5.689645 6.327492 6.347842 4.400456 3.994953 15 H 6.327214 6.937960 7.021898 5.003766 4.611653 16 H 6.347979 7.022375 6.918475 5.115424 4.626538 6 7 8 9 10 6 C 0.000000 7 H 1.111099 0.000000 8 H 1.110828 1.764130 0.000000 9 C 1.534824 2.178504 2.170021 0.000000 10 H 2.170025 2.561557 2.410778 1.110829 0.000000 11 H 2.178494 3.098723 2.561541 1.111098 1.764132 12 C 2.535923 2.753224 3.472138 1.500871 2.145758 13 H 2.613065 2.563694 3.694555 2.202591 2.965172 14 C 3.795998 4.013982 4.628675 2.492570 2.776437 15 H 4.267343 4.613712 4.912726 2.779898 2.767893 16 H 4.658622 4.745111 5.574204 3.491870 3.807237 11 12 13 14 15 11 H 0.000000 12 C 2.145427 0.000000 13 H 2.920120 1.091838 0.000000 14 C 2.827514 1.331996 2.117409 0.000000 15 H 2.865616 2.132472 3.100218 1.079403 0.000000 16 H 3.843710 2.124522 2.492364 1.079666 1.798598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.10D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.844822 -0.489626 -0.012741 2 1 0 -3.413282 0.198715 -0.619496 3 1 0 -3.440360 -1.309187 0.360531 4 6 0 -1.546964 -0.351526 0.253163 5 1 0 -1.012521 -1.074429 0.872755 6 6 0 -0.719124 0.786763 -0.267982 7 1 0 -0.706966 0.759448 -1.378678 8 1 0 -1.205455 1.750838 -0.007251 9 6 0 0.719072 0.786772 0.268000 10 1 0 1.205278 1.750998 0.007586 11 1 0 0.706904 0.759096 1.378686 12 6 0 1.547090 -0.351204 -0.253545 13 1 0 1.012950 -1.073525 -0.874076 14 6 0 2.844764 -0.489684 0.013059 15 1 0 3.412924 0.198077 0.620750 16 1 0 3.440438 -1.309003 -0.360529 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8846663 1.5450567 1.4268174 Leave Link 202 at Thu Oct 1 10:37:04 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.702790912 ECS= 2.824450196 EG= 0.286644454 EHC= 0.000480861 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.814366422 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 136.8133099596 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 10:37:05 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 10:37:05 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 10:37:05 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_gauche4.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000020 0.000931 0.000001 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:05 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= 0.365953838222310E-01 DIIS: error= 4.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.365953838222310E-01 IErMin= 1 ErrMin= 4.55D-03 ErrMax= 4.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-03 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.11D-03 MaxDP=1.28D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.317231443979722E-01 Delta-E= -0.004872239424 Rises=F Damp=F DIIS: error= 2.19D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.317231443979722E-01 IErMin= 2 ErrMin= 2.19D-03 ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 1.09D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 Coeff-Com: -0.836D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.817D+00 0.182D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.97D-03 MaxDP=1.18D-02 DE=-4.87D-03 OVMax= 1.57D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300589386808099E-01 Delta-E= -0.001664205717 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300589386808099E-01 IErMin= 3 ErrMin= 3.85D-04 ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 2.53D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: 0.484D+00-0.115D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.483D+00-0.115D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.71D-04 MaxDP=2.38D-03 DE=-1.66D-03 OVMax= 3.30D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300095238925167E-01 Delta-E= -0.000049414788 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300095238925167E-01 IErMin= 4 ErrMin= 4.63D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 6.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D+00 0.560D+00-0.896D+00 0.157D+01 Coeff: -0.233D+00 0.560D+00-0.896D+00 0.157D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.73D-05 MaxDP=3.83D-04 DE=-4.94D-05 OVMax= 6.91D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300081751217647E-01 Delta-E= -0.000001348771 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300081751217647E-01 IErMin= 5 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-01-0.233D+00 0.379D+00-0.796D+00 0.155D+01 Coeff: 0.970D-01-0.233D+00 0.379D+00-0.796D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=8.43D-05 DE=-1.35D-06 OVMax= 1.87D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300080940753844E-01 Delta-E= -0.000000081046 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300080940753844E-01 IErMin= 6 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.521D-01-0.858D-01 0.199D+00-0.592D+00 0.145D+01 Coeff: -0.217D-01 0.521D-01-0.858D-01 0.199D+00-0.592D+00 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=2.27D-05 DE=-8.10D-08 OVMax= 4.47D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300080887978424E-01 Delta-E= -0.000000005278 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300080887978424E-01 IErMin= 7 ErrMin= 8.71D-07 ErrMax= 8.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 6.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-02-0.372D-02 0.652D-02-0.215D-01 0.126D+00-0.586D+00 Coeff-Com: 0.148D+01 Coeff: 0.155D-02-0.372D-02 0.652D-02-0.215D-01 0.126D+00-0.586D+00 Coeff: 0.148D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.94D-07 MaxDP=5.10D-06 DE=-5.28D-09 OVMax= 8.28D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300080885031377E-01 Delta-E= -0.000000000295 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300080885031377E-01 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 4.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-04 0.936D-04-0.282D-03 0.262D-02-0.265D-01 0.148D+00 Coeff-Com: -0.471D+00 0.135D+01 Coeff: -0.408D-04 0.936D-04-0.282D-03 0.262D-02-0.265D-01 0.148D+00 Coeff: -0.471D+00 0.135D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.12D-07 MaxDP=6.33D-07 DE=-2.95D-10 OVMax= 1.08D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300080884970839E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300080884970839E-01 IErMin= 9 ErrMin= 2.93D-08 ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-04 0.690D-04-0.601D-04-0.644D-03 0.936D-02-0.565D-01 Coeff-Com: 0.194D+00-0.693D+00 0.155D+01 Coeff: -0.281D-04 0.690D-04-0.601D-04-0.644D-03 0.936D-02-0.565D-01 Coeff: 0.194D+00-0.693D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.86D-08 MaxDP=1.48D-07 DE=-6.05D-12 OVMax= 1.97D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300080884967429E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 8.20D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300080884967429E-01 IErMin=10 ErrMin= 8.20D-09 ErrMax= 8.20D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-15 BMatP= 6.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-05 0.279D-05-0.263D-04 0.383D-03-0.420D-02 0.243D-01 Coeff-Com: -0.830D-01 0.306D+00-0.851D+00 0.161D+01 Coeff: -0.147D-05 0.279D-05-0.263D-04 0.383D-03-0.420D-02 0.243D-01 Coeff: -0.830D-01 0.306D+00-0.851D+00 0.161D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=7.90D-08 DE=-3.41D-13 OVMax= 5.83D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300080884967E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0006 KE=-5.060173454797D+01 PE=-2.019350575527D+02 EE= 1.157534902296D+02 Leave Link 502 at Thu Oct 1 10:37:05 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 10:37:05 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 10:37:05 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 10:37:05 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.17985122D-05 2.10203757D-01-5.95207906D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034431 0.000025850 -0.000015650 2 1 0.000021798 0.000005207 -0.000002876 3 1 0.000015083 -0.000006005 -0.000007890 4 6 0.000020969 0.000001013 -0.000009025 5 1 -0.000032182 -0.000057504 0.000024913 6 6 -0.000015665 0.000039592 0.000091534 7 1 -0.000016600 -0.000009304 0.000006522 8 1 -0.000009471 0.000001262 0.000002614 9 6 0.000015561 0.000039313 -0.000091269 10 1 0.000009539 0.000001162 -0.000002759 11 1 0.000016560 -0.000009173 -0.000006528 12 6 -0.000021005 0.000001004 0.000009037 13 1 0.000032351 -0.000057524 -0.000025117 14 6 0.000034434 0.000025905 0.000015712 15 1 -0.000021849 0.000005186 0.000002913 16 1 -0.000015090 -0.000005984 0.000007869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091534 RMS 0.000028205 Leave Link 716 at Thu Oct 1 10:37:05 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 0.000156811 RMS 0.000044963 Search for a local minimum. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44963D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= 4.86D-06 DEPred=-4.13D-06 R=-1.18D+00 Trust test=-1.18D+00 RLast= 3.14D-01 DXMaxT set to 3.86D-01 ITU= -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00000 0.00175 0.00635 0.01730 0.01876 Eigenvalues --- 0.02449 0.03195 0.03195 0.03233 0.03679 Eigenvalues --- 0.03896 0.04038 0.05308 0.07508 0.09513 Eigenvalues --- 0.11431 0.12946 0.13228 0.15986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16871 0.21895 0.22000 Eigenvalues --- 0.22264 0.26579 0.31363 0.32156 0.33632 Eigenvalues --- 0.35371 0.35394 0.35442 0.36486 0.36521 Eigenvalues --- 0.36633 0.36734 0.36800 0.37003 0.54429 Eigenvalues --- 0.62837 0.84241 Eigenvalue 1 is 7.44D-07 Eigenvector: D22 D9 D24 D8 D20 1 0.28743 0.28695 0.28252 0.28204 0.27789 D10 D23 D6 D25 D5 1 0.27742 0.27671 0.27626 0.27179 0.27135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.95716710D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 4.86D-06 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1787211213D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 5.30D-11 Info= 0 Equed=N FErr= 2.48D-07 BErr= 5.43D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.42D-10 Info= 0 Equed=N FErr= 1.01D-07 BErr= 9.00D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.01D-10 Info= 0 Equed=N FErr= 1.81D-08 BErr= 8.88D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.14D-08 Info= 0 Equed=N FErr= 2.58D-10 BErr= 4.33D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.88D-07 Info= 0 Equed=N FErr= 4.35D-11 BErr= 9.08D-17 RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300284584611E-01 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 Energies = 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 0.300032286929E-01 0.300080884967E-01 Point number 1 has energy 0.3002845846D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 Energies = 0.300054497887E-01 0.300129427737E-01 0.300032286929E-01 0.300080884967E-01 Point number 1 has energy 0.3002383298D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 Energies = 0.300129427737E-01 0.300032286929E-01 0.300080884967E-01 Point number 1 has energy 0.3001959488D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 Energies = 0.300032286929E-01 0.300080884967E-01 Point number 1 has energy 0.3001623367D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 0.300032286929E-01 Energies = 0.300080884967E-01 Point number 4 has energy 0.3001294277D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300032286929E-01 0.300080884967E-01 Point number 2 has energy 0.3001191518D-01 and has been removed IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.35241 0.00000 0.00000 0.64759 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06654831 RMS(Int)= 0.00142835 Iteration 2 RMS(Cart)= 0.00220355 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 ITry= 1 IFail=0 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 3.86D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03977 -0.00001 0.00001 -0.00016 -0.00014 2.03963 R2 2.04027 -0.00001 -0.00004 -0.00004 -0.00008 2.04019 R3 2.51711 0.00000 -0.00002 0.00035 0.00033 2.51744 R4 2.06328 0.00004 -0.00034 0.00116 0.00082 2.06410 R5 2.83623 0.00002 0.00002 0.00026 0.00029 2.83652 R6 2.09967 -0.00001 -0.00008 -0.00053 -0.00061 2.09906 R7 2.09916 0.00001 0.00035 0.00002 0.00036 2.09952 R8 2.90040 0.00002 -0.00108 0.00215 0.00108 2.90147 R9 2.09916 0.00001 0.00035 0.00001 0.00036 2.09952 R10 2.09967 -0.00001 -0.00008 -0.00053 -0.00061 2.09906 R11 2.83623 0.00003 0.00002 0.00026 0.00029 2.83652 R12 2.06328 0.00004 -0.00034 0.00116 0.00082 2.06410 R13 2.51711 0.00000 -0.00002 0.00035 0.00033 2.51743 R14 2.03978 -0.00001 0.00001 -0.00016 -0.00014 2.03963 R15 2.04027 -0.00001 -0.00004 -0.00004 -0.00008 2.04020 A1 1.96917 0.00002 -0.00112 0.00368 0.00256 1.97174 A2 2.16427 -0.00002 0.00042 -0.00158 -0.00116 2.16311 A3 2.14974 -0.00000 0.00070 -0.00210 -0.00140 2.14834 A4 2.11950 -0.00000 -0.00010 0.00021 0.00010 2.11961 A5 2.14928 -0.00012 -0.00147 0.00124 -0.00023 2.14904 A6 2.01440 0.00012 0.00158 -0.00145 0.00013 2.01453 A7 1.91186 -0.00007 0.00137 0.00101 0.00238 1.91425 A8 1.91266 -0.00004 -0.00257 -0.00056 -0.00314 1.90952 A9 1.97751 0.00016 0.00111 -0.00005 0.00105 1.97856 A10 1.83460 0.00002 -0.00095 0.00313 0.00218 1.83679 A11 1.91647 -0.00003 -0.00002 -0.00090 -0.00092 1.91555 A12 1.90527 -0.00004 0.00090 -0.00240 -0.00151 1.90376 A13 1.90528 -0.00004 0.00090 -0.00240 -0.00151 1.90377 A14 1.91646 -0.00003 -0.00002 -0.00090 -0.00092 1.91554 A15 1.97752 0.00016 0.00111 -0.00005 0.00105 1.97857 A16 1.83461 0.00002 -0.00095 0.00313 0.00218 1.83679 A17 1.91262 -0.00004 -0.00258 -0.00056 -0.00314 1.90948 A18 1.91189 -0.00007 0.00137 0.00101 0.00239 1.91428 A19 2.01441 0.00012 0.00158 -0.00146 0.00013 2.01453 A20 2.14927 -0.00012 -0.00148 0.00125 -0.00023 2.14905 A21 2.11950 -0.00000 -0.00010 0.00021 0.00010 2.11960 A22 2.16427 -0.00002 0.00042 -0.00158 -0.00116 2.16311 A23 2.14974 -0.00000 0.00070 -0.00210 -0.00140 2.14834 A24 1.96917 0.00002 -0.00112 0.00368 0.00256 1.97174 D1 -3.14120 0.00001 0.00054 -0.00153 -0.00099 3.14100 D2 -0.00204 -0.00000 0.00246 0.00013 0.00258 0.00055 D3 0.00055 -0.00001 0.00046 0.00013 0.00059 0.00114 D4 3.13971 -0.00002 0.00237 0.00179 0.00416 -3.13932 D5 -1.07652 0.00003 0.05459 0.04185 0.09645 -0.98007 D6 0.92771 -0.00002 0.05278 0.04586 0.09864 1.02635 D7 3.06024 0.00001 0.05282 0.04231 0.09513 -3.12782 D8 2.06277 0.00002 0.05640 0.04342 0.09982 2.16260 D9 -2.21618 -0.00002 0.05459 0.04743 0.10201 -2.11417 D10 -0.08365 0.00000 0.05463 0.04388 0.09850 0.01485 D11 -2.94777 -0.00000 -0.02164 -0.01174 -0.03338 -2.98115 D12 -0.94510 -0.00002 -0.02229 -0.00982 -0.03211 -0.97722 D13 1.19881 -0.00003 -0.01974 -0.00922 -0.02896 1.16985 D14 1.19154 0.00000 -0.02418 -0.01235 -0.03653 1.15501 D15 -3.08898 -0.00001 -0.02483 -0.01043 -0.03526 -3.12425 D16 -0.94507 -0.00002 -0.02228 -0.00982 -0.03211 -0.97717 D17 -0.81113 0.00002 -0.02353 -0.01426 -0.03779 -0.84892 D18 1.19153 0.00000 -0.02418 -0.01235 -0.03653 1.15501 D19 -2.94774 -0.00000 -0.02163 -0.01174 -0.03337 -2.98111 D20 -0.08281 0.00000 0.05467 0.04404 0.09871 0.01590 D21 3.06105 0.00001 0.05285 0.04247 0.09532 -3.12681 D22 -2.21533 -0.00002 0.05463 0.04759 0.10222 -2.11310 D23 0.92854 -0.00002 0.05282 0.04602 0.09883 1.02737 D24 2.06363 0.00002 0.05644 0.04359 0.10003 2.16366 D25 -1.07569 0.00003 0.05463 0.04201 0.09664 -0.97905 D26 -0.00200 -0.00000 0.00247 0.00012 0.00259 0.00059 D27 3.13975 -0.00002 0.00238 0.00179 0.00417 -3.13927 D28 -3.14119 0.00001 0.00055 -0.00154 -0.00100 3.14100 D29 0.00056 -0.00001 0.00046 0.00012 0.00058 0.00114 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.164919 0.001800 NO RMS Displacement 0.066802 0.001200 NO Predicted change in Energy=-5.352076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814350 -0.529334 -0.009077 2 1 0 -3.383948 0.113142 -0.663087 3 1 0 -3.392203 -1.354729 0.378735 4 6 0 -1.532566 -0.332195 0.295624 5 1 0 -0.995051 -1.008955 0.963557 6 6 0 -0.729100 0.816623 -0.240778 7 1 0 -0.758244 0.807275 -1.351132 8 1 0 -1.209468 1.773478 0.055932 9 6 0 0.729061 0.816863 0.240054 10 1 0 1.209275 1.773650 -0.057131 11 1 0 0.758191 0.808077 1.350411 12 6 0 1.532744 -0.332053 -0.295813 13 1 0 0.995641 -1.008644 -0.964249 14 6 0 2.814256 -0.529441 0.009865 15 1 0 3.383450 0.112863 0.664397 16 1 0 3.392277 -1.354883 -0.377598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079327 0.000000 3 H 1.079625 1.800030 0.000000 4 C 1.332170 2.131916 2.123849 0.000000 5 H 2.117995 3.100307 2.491568 1.092273 0.000000 6 C 2.492700 2.778749 3.491516 1.501022 2.203154 7 H 2.795569 2.801705 3.821576 2.147038 2.951703 8 H 2.807635 2.828793 3.828082 2.143759 2.934568 9 C 3.798694 4.269394 4.660457 2.537396 2.613356 10 H 4.636335 4.921602 5.581248 3.475156 3.693744 11 H 4.049682 4.657727 4.779922 2.767736 2.554431 12 C 4.361005 4.950449 5.075035 3.121846 2.904127 13 H 3.957035 4.530994 4.601800 2.904599 2.771154 14 C 5.628638 6.267656 6.271946 4.360668 3.956044 15 H 6.267273 6.896368 6.938653 4.949877 4.529817 16 H 6.272126 6.939297 6.826509 5.074762 4.600763 6 7 8 9 10 6 C 0.000000 7 H 1.110775 0.000000 8 H 1.111019 1.765497 0.000000 9 C 1.535393 2.178081 2.169541 0.000000 10 H 2.169545 2.545476 2.421384 1.111020 0.000000 11 H 2.178071 3.098049 2.545458 1.110774 1.765498 12 C 2.537405 2.767741 3.475157 1.501023 2.143732 13 H 2.613378 2.554085 3.693708 2.203154 2.934223 14 C 3.798695 4.049923 4.636369 2.492702 2.807967 15 H 4.269390 4.658132 4.921663 2.778753 2.829462 16 H 4.660462 4.780117 5.581277 3.491518 3.828304 11 12 13 14 15 11 H 0.000000 12 C 2.147064 0.000000 13 H 2.952035 1.092273 0.000000 14 C 2.795250 1.332169 2.117993 0.000000 15 H 2.801058 2.131916 3.100306 1.079327 0.000000 16 H 3.821364 2.123849 2.491567 1.079625 1.800029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.03D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814236 -0.532038 -0.027132 2 1 0 -3.379686 0.110746 -0.684431 3 1 0 -3.394528 -1.357619 0.356622 4 6 0 -1.534409 -0.335038 0.285773 5 1 0 -1.001130 -1.012113 0.956776 6 6 0 -0.727571 0.814037 -0.244985 7 1 0 -0.749682 0.805216 -1.355505 8 1 0 -1.209815 1.770750 0.049131 9 6 0 0.727516 0.814056 0.245072 10 1 0 1.209596 1.770985 -0.048612 11 1 0 0.749614 0.804743 1.355587 12 6 0 1.534585 -0.334603 -0.286239 13 1 0 1.001731 -1.010879 -0.958384 14 6 0 2.814137 -0.532130 0.027455 15 1 0 3.379170 0.109865 0.685882 16 1 0 3.394607 -1.357386 -0.356731 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3183708 1.5703819 1.4420181 Leave Link 202 at Thu Oct 1 10:37:05 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.766632978 ECS= 2.823504538 EG= 0.286550551 EHC= 0.000480443 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.877168509 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 136.8761120463 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 10:37:05 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 10:37:06 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 10:37:06 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_gauche4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000034 -0.000968 -0.000001 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:06 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= 0.387032681607593E-01 DIIS: error= 5.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.387032681607593E-01 IErMin= 1 ErrMin= 5.13D-03 ErrMax= 5.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.49D-01 WtEn= 5.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.42D-03 MaxDP=1.49D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.322991887964577E-01 Delta-E= -0.006404079364 Rises=F Damp=F DIIS: error= 2.53D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.322991887964577E-01 IErMin= 2 ErrMin= 2.53D-03 ErrMax= 2.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 1.42D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.53D-02 Coeff-Com: -0.844D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.822D+00 0.182D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.29D-03 MaxDP=1.37D-02 DE=-6.40D-03 OVMax= 1.89D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300745303650842E-01 Delta-E= -0.002224658431 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300745303650842E-01 IErMin= 3 ErrMin= 4.42D-04 ErrMax= 4.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-06 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 Coeff-Com: 0.485D+00-0.115D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.483D+00-0.115D+01 0.167D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.38D-04 MaxDP=2.98D-03 DE=-2.22D-03 OVMax= 3.96D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300070379078079E-01 Delta-E= -0.000067492457 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300070379078079E-01 IErMin= 4 ErrMin= 5.39D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-07 BMatP= 9.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D+00 0.587D+00-0.929D+00 0.159D+01 Coeff: -0.245D+00 0.587D+00-0.929D+00 0.159D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.59D-05 MaxDP=4.43D-04 DE=-6.75D-05 OVMax= 8.12D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300052422163049E-01 Delta-E= -0.000001795692 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300052422163049E-01 IErMin= 5 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-08 BMatP= 2.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.923D-01-0.222D+00 0.358D+00-0.754D+00 0.153D+01 Coeff: 0.923D-01-0.222D+00 0.358D+00-0.754D+00 0.153D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.67D-05 MaxDP=1.02D-04 DE=-1.80D-06 OVMax= 2.18D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300051301100552E-01 Delta-E= -0.000000112106 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300051301100552E-01 IErMin= 6 ErrMin= 3.84D-06 ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 1.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-01 0.456D-01-0.746D-01 0.173D+00-0.551D+00 0.143D+01 Coeff: -0.190D-01 0.456D-01-0.746D-01 0.173D+00-0.551D+00 0.143D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.37D-06 MaxDP=2.80D-05 DE=-1.12D-07 OVMax= 5.19D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300051226132041E-01 Delta-E= -0.000000007497 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300051226132041E-01 IErMin= 7 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-11 BMatP= 9.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-02-0.362D-02 0.633D-02-0.212D-01 0.127D+00-0.609D+00 Coeff-Com: 0.150D+01 Coeff: 0.149D-02-0.362D-02 0.633D-02-0.212D-01 0.127D+00-0.609D+00 Coeff: 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=6.95D-06 DE=-7.50D-09 OVMax= 1.04D-05 Cycle 8 Pass 1 IDiag 3: E= 0.300051221613558E-01 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300051221613558E-01 IErMin= 8 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-12 BMatP= 6.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-04 0.139D-03-0.386D-03 0.324D-02-0.304D-01 0.174D+00 Coeff-Com: -0.533D+00 0.139D+01 Coeff: -0.529D-04 0.139D-03-0.386D-03 0.324D-02-0.304D-01 0.174D+00 Coeff: -0.533D+00 0.139D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=8.62D-07 DE=-4.52D-10 OVMax= 1.23D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300051221498734E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 4.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300051221498734E-01 IErMin= 9 ErrMin= 4.96D-08 ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 1.97D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.966D-04 0.225D-03-0.279D-03-0.585D-03 0.122D-01-0.808D-01 Coeff-Com: 0.268D+00-0.886D+00 0.169D+01 Coeff: -0.966D-04 0.225D-03-0.279D-03-0.585D-03 0.122D-01-0.808D-01 Coeff: 0.268D+00-0.886D+00 0.169D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.47D-08 MaxDP=4.80D-07 DE=-1.15D-11 OVMax= 4.58D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300051221483386E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300051221483386E-01 IErMin=10 ErrMin= 1.35D-08 ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-04-0.309D-04 0.384D-05 0.631D-03-0.749D-02 0.461D-01 Coeff-Com: -0.150D+00 0.501D+00-0.118D+01 0.179D+01 Coeff: 0.144D-04-0.309D-04 0.384D-05 0.631D-03-0.749D-02 0.461D-01 Coeff: -0.150D+00 0.501D+00-0.118D+01 0.179D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.16D-07 DE=-1.53D-12 OVMax= 2.12D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300051221481397E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.15D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.300051221481397E-01 IErMin=11 ErrMin= 4.15D-09 ErrMax= 4.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-15 BMatP= 2.05D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-05 0.457D-05 0.116D-04-0.285D-03 0.316D-02-0.193D-01 Coeff-Com: 0.626D-01-0.214D+00 0.546D+00-0.107D+01 0.169D+01 Coeff: -0.252D-05 0.457D-05 0.116D-04-0.285D-03 0.316D-02-0.193D-01 Coeff: 0.626D-01-0.214D+00 0.546D+00-0.107D+01 0.169D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=5.67D-08 DE=-1.99D-13 OVMax= 6.01D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300051221481E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0006 KE=-5.060093251825D+01 PE=-2.020656525788D+02 EE= 1.158204781729D+02 Leave Link 502 at Thu Oct 1 10:37:06 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 10:37:06 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 10:37:06 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 10:37:06 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.90983674D-05 2.28689160D-01-6.53086233D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336890 0.000140461 0.000173868 2 1 -0.000087606 -0.000114659 -0.000038897 3 1 -0.000107507 0.000031729 -0.000102602 4 6 0.000126606 -0.000017203 0.000134363 5 1 -0.000082134 0.000093092 -0.000161192 6 6 0.000331066 -0.000182863 0.000159563 7 1 -0.000041218 0.000097089 -0.000015799 8 1 -0.000133962 -0.000047879 -0.000083218 9 6 -0.000330687 -0.000183556 -0.000158530 10 1 0.000134365 -0.000047594 0.000082854 11 1 0.000040960 0.000097424 0.000015524 12 6 -0.000127584 -0.000016700 -0.000135284 13 1 0.000082195 0.000093184 0.000161551 14 6 -0.000336165 0.000140493 -0.000174140 15 1 0.000087429 -0.000114763 0.000039260 16 1 0.000107354 0.000031746 0.000102677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336890 RMS 0.000143132 Leave Link 716 at Thu Oct 1 10:37:06 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 0.000345620 RMS 0.000101109 Search for a local minimum. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10111D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 22 23 24 DE= -2.97D-06 DEPred=-5.35D-06 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 6.4872D-01 1.0697D+00 Trust test= 5.54D-01 RLast= 3.57D-01 DXMaxT set to 6.49D-01 ITU= 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00000 0.00197 0.00635 0.01730 0.01897 Eigenvalues --- 0.02693 0.02964 0.03195 0.03195 0.03657 Eigenvalues --- 0.03883 0.03895 0.05313 0.07820 0.09515 Eigenvalues --- 0.11701 0.12711 0.12949 0.15906 0.16000 Eigenvalues --- 0.16000 0.16000 0.16495 0.20511 0.21902 Eigenvalues --- 0.22000 0.23303 0.31363 0.32124 0.33738 Eigenvalues --- 0.35371 0.35388 0.35442 0.36328 0.36521 Eigenvalues --- 0.36633 0.36736 0.36800 0.36977 0.45878 Eigenvalues --- 0.62837 0.84236 Eigenvalue 1 is 2.20D-06 Eigenvector: D24 D8 D22 D9 D20 1 -0.28452 -0.28428 -0.28109 -0.28084 -0.27695 D10 D25 D5 D23 D6 1 -0.27672 -0.27406 -0.27384 -0.27063 -0.27041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.47664954D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= -2.97D-06 SmlDif= 1.00D-05 NRisDI= 2 DoIntr=T SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1770275609D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 7.31D-11 Info= 0 Equed=N FErr= 1.01D-07 BErr= 1.04D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.05D-10 Info= 0 Equed=N FErr= 1.35D-08 BErr= 6.44D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.65D-09 Info= 0 Equed=N FErr= 2.95D-09 BErr= 9.61D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.60D-09 Info= 0 Equed=N FErr= 7.36D-10 BErr= 6.07D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.52D-07 Info= 0 Equed=N FErr= 2.46D-11 BErr= 6.88D-17 Old DIIS coefficients: 1.55748 -4.33346 -1.78351 4.32820 1.01204 Old DIIS coefficients: 0.21925 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300238329765E-01 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 Energies = 0.300054497887E-01 0.300129427737E-01 0.300032286929E-01 0.300080884967E-01 0.300051221481E-01 Point number 1 has energy 0.3002383298D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300195948796E-01 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 Energies = 0.300129427737E-01 0.300032286929E-01 0.300080884967E-01 0.300051221481E-01 Point number 1 has energy 0.3001959488D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300162336742E-01 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 Energies = 0.300032286929E-01 0.300080884967E-01 0.300051221481E-01 Point number 1 has energy 0.3001623367D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 0.300032286929E-01 Energies = 0.300080884967E-01 0.300051221481E-01 Point number 4 has energy 0.3001294277D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300107423712E-01 0.300119151819E-01 0.300054497887E-01 0.300032286929E-01 0.300080884967E-01 Energies = 0.300051221481E-01 Point number 2 has energy 0.3001191518D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300107423712E-01 0.300054497887E-01 0.300032286929E-01 0.300080884967E-01 0.300051221481E-01 Point number 1 has energy 0.3001074237D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300054497887E-01 0.300032286929E-01 0.300080884967E-01 0.300051221481E-01 Point number 3 has energy 0.3000808850D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300054497887E-01 0.300032286929E-01 0.300051221481E-01 Point number 1 has energy 0.3000544979D-01 and has been removed IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.38187 0.00000 0.61813 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00532153 RMS(Int)= 0.00001242 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 1.58D-02 DCOld= 1.00D+10 DXMaxT= 6.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03963 0.00000 0.00008 0.00000 0.00008 2.03972 R2 2.04019 -0.00000 0.00001 0.00000 0.00001 2.04020 R3 2.51744 -0.00015 -0.00017 0.00000 -0.00017 2.51727 R4 2.06410 -0.00020 -0.00063 0.00000 -0.00063 2.06347 R5 2.83652 -0.00020 -0.00005 0.00000 -0.00005 2.83647 R6 2.09906 0.00002 0.00012 0.00000 0.00012 2.09919 R7 2.09952 -0.00001 0.00003 0.00000 0.00003 2.09955 R8 2.90147 -0.00035 -0.00107 0.00000 -0.00107 2.90041 R9 2.09952 -0.00001 0.00003 0.00000 0.00003 2.09955 R10 2.09906 0.00002 0.00012 0.00000 0.00012 2.09918 R11 2.83652 -0.00020 -0.00005 0.00000 -0.00005 2.83647 R12 2.06410 -0.00020 -0.00063 0.00000 -0.00063 2.06347 R13 2.51743 -0.00015 -0.00017 0.00000 -0.00017 2.51727 R14 2.03963 0.00000 0.00008 0.00000 0.00008 2.03972 R15 2.04020 -0.00000 0.00001 0.00000 0.00001 2.04020 A1 1.97174 -0.00019 -0.00188 0.00000 -0.00188 1.96986 A2 2.16311 0.00008 0.00079 0.00000 0.00079 2.16390 A3 2.14834 0.00011 0.00109 0.00000 0.00109 2.14943 A4 2.11961 0.00004 0.00001 0.00000 0.00001 2.11962 A5 2.14904 -0.00007 -0.00064 0.00000 -0.00064 2.14841 A6 2.01453 0.00004 0.00063 0.00000 0.00063 2.01516 A7 1.91425 0.00009 0.00012 0.00000 0.00012 1.91437 A8 1.90952 -0.00002 -0.00029 0.00000 -0.00029 1.90923 A9 1.97856 -0.00021 -0.00020 0.00000 -0.00020 1.97836 A10 1.83679 -0.00009 -0.00155 0.00000 -0.00155 1.83524 A11 1.91555 0.00006 0.00042 0.00000 0.00042 1.91597 A12 1.90376 0.00019 0.00141 0.00000 0.00141 1.90517 A13 1.90377 0.00019 0.00141 0.00000 0.00141 1.90518 A14 1.91554 0.00006 0.00042 0.00000 0.00042 1.91595 A15 1.97857 -0.00021 -0.00020 0.00000 -0.00020 1.97837 A16 1.83679 -0.00009 -0.00155 0.00000 -0.00155 1.83524 A17 1.90948 -0.00002 -0.00029 0.00000 -0.00029 1.90919 A18 1.91428 0.00009 0.00012 0.00000 0.00012 1.91440 A19 2.01453 0.00004 0.00063 0.00000 0.00063 2.01517 A20 2.14905 -0.00007 -0.00064 0.00000 -0.00064 2.14841 A21 2.11960 0.00004 0.00001 0.00000 0.00001 2.11961 A22 2.16311 0.00008 0.00079 0.00000 0.00079 2.16390 A23 2.14834 0.00011 0.00109 0.00000 0.00109 2.14943 A24 1.97174 -0.00019 -0.00187 0.00000 -0.00187 1.96986 D1 3.14100 0.00007 0.00138 0.00000 0.00138 -3.14080 D2 0.00055 0.00005 0.00072 0.00000 0.00072 0.00127 D3 0.00114 -0.00002 0.00025 0.00000 0.00025 0.00139 D4 -3.13932 -0.00004 -0.00040 0.00000 -0.00040 -3.13972 D5 -0.98007 0.00003 -0.00688 0.00000 -0.00688 -0.98695 D6 1.02635 -0.00004 -0.00883 0.00000 -0.00883 1.01752 D7 -3.12782 0.00004 -0.00737 0.00000 -0.00737 -3.13518 D8 2.16260 0.00001 -0.00750 0.00000 -0.00750 2.15510 D9 -2.11417 -0.00007 -0.00945 0.00000 -0.00945 -2.12362 D10 0.01485 0.00002 -0.00799 0.00000 -0.00799 0.00686 D11 -2.98115 -0.00002 -0.00003 0.00000 -0.00003 -2.98117 D12 -0.97722 0.00001 -0.00086 0.00000 -0.00086 -0.97808 D13 1.16985 0.00001 -0.00054 0.00000 -0.00054 1.16932 D14 1.15501 -0.00003 -0.00035 0.00000 -0.00035 1.15466 D15 -3.12425 -0.00000 -0.00119 0.00000 -0.00119 -3.12543 D16 -0.97717 0.00001 -0.00086 0.00000 -0.00086 -0.97804 D17 -0.84892 -0.00005 0.00049 0.00000 0.00049 -0.84844 D18 1.15501 -0.00003 -0.00035 0.00000 -0.00035 1.15465 D19 -2.98111 -0.00002 -0.00002 0.00000 -0.00002 -2.98113 D20 0.01590 0.00002 -0.00806 0.00000 -0.00806 0.00784 D21 -3.12681 0.00004 -0.00744 0.00000 -0.00744 -3.13425 D22 -2.11310 -0.00007 -0.00952 0.00000 -0.00952 -2.12262 D23 1.02737 -0.00004 -0.00889 0.00000 -0.00889 1.01848 D24 2.16366 0.00001 -0.00757 0.00000 -0.00757 2.15609 D25 -0.97905 0.00003 -0.00695 0.00000 -0.00695 -0.98600 D26 0.00059 0.00005 0.00072 0.00000 0.00072 0.00131 D27 -3.13927 -0.00004 -0.00040 0.00000 -0.00040 -3.13967 D28 3.14100 0.00007 0.00139 0.00000 0.00139 -3.14080 D29 0.00114 -0.00002 0.00026 0.00000 0.00026 0.00140 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.015765 0.001800 NO RMS Displacement 0.005318 0.001200 NO Predicted change in Energy=-2.416315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815828 -0.526235 -0.007827 2 1 0 -3.386505 0.119881 -0.657368 3 1 0 -3.395482 -1.351452 0.377678 4 6 0 -1.532451 -0.334125 0.292958 5 1 0 -0.994431 -1.015443 0.955287 6 6 0 -0.728421 0.814973 -0.241920 7 1 0 -0.756135 0.806249 -1.352381 8 1 0 -1.210557 1.771481 0.053091 9 6 0 0.728383 0.815203 0.241220 10 1 0 1.210378 1.771639 -0.054262 11 1 0 0.756083 0.807037 1.351684 12 6 0 1.532614 -0.334001 -0.293128 13 1 0 0.994977 -1.015182 -0.955907 14 6 0 2.815743 -0.526331 0.008576 15 1 0 3.386041 0.119642 0.658592 16 1 0 3.395555 -1.351599 -0.376581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079371 0.000000 3 H 1.079628 1.798951 0.000000 4 C 1.332080 2.132313 2.124387 0.000000 5 H 2.117640 3.100263 2.492304 1.091942 0.000000 6 C 2.492169 2.778697 3.491492 1.500995 2.203290 7 H 2.797441 2.805884 3.822948 2.147152 2.949691 8 H 2.803588 2.822638 3.825176 2.143532 2.937280 9 C 3.797751 4.268868 4.660395 2.536730 2.613283 10 H 4.636024 4.921724 5.581597 3.475329 3.694347 11 H 4.047769 4.655051 4.779462 2.767767 2.557902 12 C 4.362029 4.953424 5.076546 3.120595 2.899803 13 H 3.957292 4.535953 4.600832 2.900240 2.758696 14 C 5.631595 6.271279 6.276653 4.361720 3.956377 15 H 6.270922 6.899212 6.944933 4.952894 4.534864 16 H 6.276821 6.945533 6.832796 5.076295 4.599875 6 7 8 9 10 6 C 0.000000 7 H 1.110841 0.000000 8 H 1.111033 1.764518 0.000000 9 C 1.534829 2.177944 2.170103 0.000000 10 H 2.170108 2.546422 2.423313 1.111035 0.000000 11 H 2.177932 3.098189 2.546403 1.110840 1.764519 12 C 2.536738 2.767772 3.475328 1.500995 2.143505 13 H 2.613301 2.557576 3.694312 2.203291 2.936960 14 C 3.797754 4.047998 4.636055 2.492169 2.803892 15 H 4.268865 4.655435 4.921780 2.778696 2.823255 16 H 4.660402 4.779647 5.581623 3.491492 3.825377 11 12 13 14 15 11 H 0.000000 12 C 2.147178 0.000000 13 H 2.950004 1.091942 0.000000 14 C 2.797142 1.332080 2.117638 0.000000 15 H 2.805275 2.132313 3.100262 1.079371 0.000000 16 H 3.822751 2.124387 2.492303 1.079628 1.798951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 5.76D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815723 -0.528832 -0.025780 2 1 0 -3.382302 0.117577 -0.678609 3 1 0 -3.397788 -1.354226 0.355692 4 6 0 -1.534267 -0.336854 0.283168 5 1 0 -1.000425 -1.018471 0.948562 6 6 0 -0.726892 0.812490 -0.246115 7 1 0 -0.747612 0.804270 -1.356732 8 1 0 -1.210882 1.768862 0.046288 9 6 0 0.726841 0.812506 0.246190 10 1 0 1.210681 1.769078 -0.045816 11 1 0 0.747547 0.803835 1.356803 12 6 0 1.534428 -0.336453 -0.283604 13 1 0 1.000980 -1.017335 -0.950064 14 6 0 2.815633 -0.528915 0.026088 15 1 0 3.381822 0.116765 0.679975 16 1 0 3.397864 -1.354007 -0.355784 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3576293 1.5695235 1.4415046 Leave Link 202 at Thu Oct 1 10:37:06 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.772648366 ECS= 2.824186301 EG= 0.286589650 EHC= 0.000480750 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.883905067 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 136.8828486046 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 10:37:06 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 10:37:07 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 10:37:07 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_gauche4.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000021 0.000001 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 10:37:07 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= 0.300662859990837E-01 DIIS: error= 4.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.300662859990837E-01 IErMin= 1 ErrMin= 4.08D-04 ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.00D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=2.07D-04 MaxDP=1.30D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300202838710106E-01 Delta-E= -0.000046002128 Rises=F Damp=F DIIS: error= 2.21D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300202838710106E-01 IErMin= 2 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-06 BMatP= 1.00D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: -0.859D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.857D+00 0.186D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=1.33D-03 DE=-4.60D-05 OVMax= 1.68D-03 Cycle 3 Pass 1 IDiag 3: E= 0.300035379004555E-01 Delta-E= -0.000016745971 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300035379004555E-01 IErMin= 3 ErrMin= 3.56D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-08 BMatP= 2.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D+00-0.118D+01 0.167D+01 Coeff: 0.505D+00-0.118D+01 0.167D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=2.80D-04 DE=-1.67D-05 OVMax= 3.69D-04 Cycle 4 Pass 1 IDiag 3: E= 0.300030199924777E-01 Delta-E= -0.000000517908 Rises=F Damp=F DIIS: error= 4.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300030199924777E-01 IErMin= 4 ErrMin= 4.60D-06 ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 7.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D+00 0.589D+00-0.901D+00 0.156D+01 Coeff: -0.251D+00 0.589D+00-0.901D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=3.88D-05 DE=-5.18D-07 OVMax= 7.54D-05 Cycle 5 Pass 1 IDiag 3: E= 0.300030067160435E-01 Delta-E= -0.000000013276 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300030067160435E-01 IErMin= 5 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 1.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00-0.302D+00 0.466D+00-0.976D+00 0.168D+01 Coeff: 0.128D+00-0.302D+00 0.466D+00-0.976D+00 0.168D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.17D-05 DE=-1.33D-08 OVMax= 2.29D-05 Cycle 6 Pass 1 IDiag 3: E= 0.300030056432377E-01 Delta-E= -0.000000001073 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300030056432377E-01 IErMin= 6 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-12 BMatP= 1.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-01 0.121D+00-0.187D+00 0.402D+00-0.815D+00 0.153D+01 Coeff: -0.514D-01 0.121D+00-0.187D+00 0.402D+00-0.815D+00 0.153D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=2.14D-06 DE=-1.07D-09 OVMax= 3.15D-06 Cycle 7 Pass 1 IDiag 3: E= 0.300030056047831E-01 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 5.42D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300030056047831E-01 IErMin= 7 ErrMin= 5.42D-08 ErrMax= 5.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 5.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01-0.323D-01 0.500D-01-0.109D+00 0.231D+00-0.560D+00 Coeff-Com: 0.141D+01 Coeff: 0.138D-01-0.323D-01 0.500D-01-0.109D+00 0.231D+00-0.560D+00 Coeff: 0.141D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=3.44D-07 DE=-3.85D-11 OVMax= 4.83D-07 Cycle 8 Pass 1 IDiag 3: E= 0.300030056035894E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.13D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300030056035894E-01 IErMin= 8 ErrMin= 9.13D-09 ErrMax= 9.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-15 BMatP= 1.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.888D-02-0.137D-01 0.302D-01-0.656D-01 0.168D+00 Coeff-Com: -0.532D+00 0.141D+01 Coeff: -0.378D-02 0.888D-02-0.137D-01 0.302D-01-0.656D-01 0.168D+00 Coeff: -0.532D+00 0.141D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=7.37D-08 DE=-1.19D-12 OVMax= 7.35D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300030056036E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 1.0006 KE=-5.060139826273D+01 PE=-2.020776777603D+02 EE= 1.158262304240D+02 Leave Link 502 at Thu Oct 1 10:37:07 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 10:37:07 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 10:37:07 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 10:37:07 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.52584649D-05 2.27386236D-01-6.18990525D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078232 0.000044867 0.000052539 2 1 -0.000012288 -0.000030682 -0.000012888 3 1 -0.000017513 -0.000001386 -0.000026809 4 6 0.000025596 0.000023686 0.000008085 5 1 0.000005247 0.000035516 -0.000039120 6 6 0.000081273 -0.000086018 0.000050035 7 1 -0.000006745 0.000019554 -0.000020486 8 1 -0.000035389 -0.000005728 -0.000007147 9 6 -0.000081144 -0.000086142 -0.000049702 10 1 0.000035479 -0.000005691 0.000006966 11 1 0.000006716 0.000019733 0.000020455 12 6 -0.000025808 0.000023939 -0.000008297 13 1 -0.000005274 0.000035658 0.000039106 14 6 -0.000078118 0.000044854 -0.000052586 15 1 0.000012256 -0.000030744 0.000013007 16 1 0.000017482 -0.000001416 0.000026844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086142 RMS 0.000038716 Leave Link 716 at Thu Oct 1 10:37:07 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 0.000113718 RMS 0.000037231 Search for a local minimum. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37231D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -2.12D-06 DEPred=-2.42D-06 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.0910D+00 8.5757D-02 Trust test= 8.76D-01 RLast= 2.86D-02 DXMaxT set to 6.49D-01 ITU= 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00000 0.00214 0.00635 0.01729 0.01753 Eigenvalues --- 0.02852 0.03195 0.03195 0.03432 0.03709 Eigenvalues --- 0.03892 0.04571 0.05309 0.09074 0.09519 Eigenvalues --- 0.11678 0.12950 0.13362 0.15908 0.16000 Eigenvalues --- 0.16000 0.16000 0.16412 0.19259 0.21898 Eigenvalues --- 0.22000 0.23218 0.31363 0.32072 0.34000 Eigenvalues --- 0.35371 0.35394 0.35442 0.36140 0.36521 Eigenvalues --- 0.36633 0.36736 0.36800 0.36990 0.44235 Eigenvalues --- 0.62837 0.84477 Eigenvalue 1 is 1.55D-06 Eigenvector: D22 D9 D24 D8 D20 1 0.28376 0.28344 0.28254 0.28223 0.27607 D10 D23 D6 D25 D5 1 0.27577 0.27166 0.27137 0.27044 0.27016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.12732956D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -2.12D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1549513773D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.82D-13 Info= 0 Equed=N FErr= 1.47D-05 BErr= 2.19D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.02D-12 Info= 0 Equed=N FErr= 2.50D-06 BErr= 8.91D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.70D-12 Info= 0 Equed=N FErr= 9.80D-07 BErr= 8.38D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.14D-11 Info= 0 Equed=N FErr= 4.53D-07 BErr= 1.61D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.17D-10 Info= 0 Equed=N FErr= 4.36D-08 BErr= 7.34D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.35D-10 Info= 0 Equed=N FErr= 1.01D-08 BErr= 9.27D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 9.98D-09 Info= 0 Equed=N FErr= 5.58D-10 BErr= 4.64D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.39D-05 Info= 0 Equed=N FErr= 5.00D-13 BErr= 0.00D+00 Point number 3 has DIIS coefficient -1.07D+01 and has been removed InvSVX: RCond= 3.36D-05 Info= 0 Equed=N FErr= 2.39D-13 BErr= 7.88D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09477 -0.09477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02427114 RMS(Int)= 0.00017412 Iteration 2 RMS(Cart)= 0.00027482 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 ITry= 1 IFail=0 DXMaxC= 6.15D-02 DCOld= 1.00D+10 DXMaxT= 6.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03972 -0.00000 0.00001 0.00001 0.00001 2.03973 R2 2.04020 0.00000 0.00000 -0.00002 -0.00002 2.04018 R3 2.51727 -0.00005 -0.00002 -0.00004 -0.00006 2.51721 R4 2.06347 -0.00004 -0.00006 -0.00011 -0.00017 2.06330 R5 2.83647 -0.00010 -0.00000 -0.00003 -0.00004 2.83643 R6 2.09919 0.00002 0.00001 -0.00022 -0.00020 2.09898 R7 2.09955 0.00001 0.00000 0.00013 0.00013 2.09968 R8 2.90041 -0.00011 -0.00010 -0.00019 -0.00029 2.90012 R9 2.09955 0.00001 0.00000 0.00013 0.00014 2.09969 R10 2.09918 0.00002 0.00001 -0.00022 -0.00020 2.09898 R11 2.83647 -0.00010 -0.00001 -0.00003 -0.00004 2.83643 R12 2.06347 -0.00004 -0.00006 -0.00011 -0.00017 2.06330 R13 2.51727 -0.00005 -0.00002 -0.00004 -0.00006 2.51721 R14 2.03972 -0.00000 0.00001 0.00001 0.00001 2.03973 R15 2.04020 0.00000 0.00000 -0.00002 -0.00002 2.04018 A1 1.96986 -0.00004 -0.00018 -0.00023 -0.00041 1.96945 A2 2.16390 0.00002 0.00007 0.00009 0.00016 2.16406 A3 2.14943 0.00002 0.00010 0.00015 0.00025 2.14968 A4 2.11962 0.00002 0.00000 0.00029 0.00029 2.11991 A5 2.14841 0.00001 -0.00006 -0.00004 -0.00010 2.14830 A6 2.01516 -0.00003 0.00006 -0.00025 -0.00019 2.01497 A7 1.91437 0.00004 0.00001 0.00160 0.00162 1.91598 A8 1.90923 0.00001 -0.00003 -0.00147 -0.00150 1.90773 A9 1.97836 -0.00011 -0.00002 -0.00070 -0.00072 1.97764 A10 1.83524 -0.00003 -0.00015 -0.00003 -0.00018 1.83506 A11 1.91597 0.00003 0.00004 0.00007 0.00011 1.91608 A12 1.90517 0.00006 0.00013 0.00056 0.00069 1.90586 A13 1.90518 0.00006 0.00013 0.00056 0.00069 1.90587 A14 1.91595 0.00003 0.00004 0.00007 0.00011 1.91607 A15 1.97837 -0.00011 -0.00002 -0.00070 -0.00072 1.97765 A16 1.83524 -0.00003 -0.00015 -0.00003 -0.00018 1.83506 A17 1.90919 0.00001 -0.00003 -0.00147 -0.00150 1.90769 A18 1.91440 0.00004 0.00001 0.00161 0.00162 1.91602 A19 2.01517 -0.00003 0.00006 -0.00025 -0.00019 2.01497 A20 2.14841 0.00001 -0.00006 -0.00004 -0.00010 2.14831 A21 2.11961 0.00002 0.00000 0.00029 0.00029 2.11990 A22 2.16390 0.00002 0.00007 0.00009 0.00016 2.16406 A23 2.14943 0.00002 0.00010 0.00015 0.00025 2.14968 A24 1.96986 -0.00004 -0.00018 -0.00023 -0.00041 1.96945 D1 -3.14080 0.00003 0.00013 0.00059 0.00072 -3.14008 D2 0.00127 0.00002 0.00007 0.00216 0.00223 0.00350 D3 0.00139 -0.00001 0.00002 0.00049 0.00051 0.00191 D4 -3.13972 -0.00002 -0.00004 0.00206 0.00202 -3.13770 D5 -0.98695 0.00000 -0.00065 0.03415 0.03349 -0.95345 D6 1.01752 0.00000 -0.00084 0.03418 0.03334 1.05086 D7 -3.13518 0.00002 -0.00070 0.03335 0.03265 -3.10254 D8 2.15510 -0.00001 -0.00071 0.03563 0.03492 2.19001 D9 -2.12362 -0.00001 -0.00090 0.03566 0.03476 -2.08885 D10 0.00686 0.00001 -0.00076 0.03483 0.03407 0.04093 D11 -2.98117 -0.00002 -0.00000 -0.01395 -0.01395 -2.99513 D12 -0.97808 0.00000 -0.00008 -0.01364 -0.01372 -0.99180 D13 1.16932 -0.00000 -0.00005 -0.01199 -0.01204 1.15727 D14 1.15466 -0.00001 -0.00003 -0.01560 -0.01563 1.13903 D15 -3.12543 0.00001 -0.00011 -0.01528 -0.01540 -3.14083 D16 -0.97804 0.00000 -0.00008 -0.01364 -0.01372 -0.99175 D17 -0.84844 -0.00003 0.00005 -0.01591 -0.01586 -0.86430 D18 1.15465 -0.00001 -0.00003 -0.01559 -0.01563 1.13903 D19 -2.98113 -0.00001 -0.00000 -0.01395 -0.01395 -2.99508 D20 0.00784 0.00001 -0.00076 0.03487 0.03411 0.04194 D21 -3.13425 0.00002 -0.00070 0.03338 0.03268 -3.10157 D22 -2.12262 -0.00001 -0.00090 0.03570 0.03480 -2.08782 D23 1.01848 0.00000 -0.00084 0.03422 0.03337 1.05185 D24 2.15609 -0.00001 -0.00072 0.03567 0.03495 2.19104 D25 -0.98600 0.00000 -0.00066 0.03418 0.03353 -0.95247 D26 0.00131 0.00002 0.00007 0.00217 0.00223 0.00355 D27 -3.13967 -0.00002 -0.00004 0.00206 0.00203 -3.13764 D28 -3.14080 0.00003 0.00013 0.00059 0.00073 -3.14007 D29 0.00140 -0.00001 0.00002 0.00049 0.00052 0.00192 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.061475 0.001800 NO RMS Displacement 0.024302 0.001200 NO Predicted change in Energy=-1.852001D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:07 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802330 -0.541757 -0.013461 2 1 0 -3.372214 0.087365 -0.680166 3 1 0 -3.376597 -1.369369 0.374937 4 6 0 -1.526199 -0.328059 0.303041 5 1 0 -0.988415 -0.992885 0.981961 6 6 0 -0.730854 0.825941 -0.234208 7 1 0 -0.770389 0.825256 -1.344237 8 1 0 -1.212851 1.778827 0.072775 9 6 0 0.730820 0.826177 0.233493 10 1 0 1.212670 1.778985 -0.073970 11 1 0 0.770340 0.826064 1.343522 12 6 0 1.526374 -0.327930 -0.303215 13 1 0 0.989000 -0.992610 -0.982601 14 6 0 2.802233 -0.541857 0.014230 15 1 0 3.371711 0.087111 0.681427 16 1 0 3.376665 -1.369521 -0.373816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079378 0.000000 3 H 1.079619 1.798704 0.000000 4 C 1.332048 2.132381 2.124493 0.000000 5 H 2.117704 3.100340 2.492715 1.091850 0.000000 6 C 2.492055 2.778697 3.491475 1.500975 2.203073 7 H 2.787198 2.784774 3.816315 2.148234 2.960468 8 H 2.814070 2.844436 3.832002 2.142470 2.925642 9 C 3.796759 4.267963 4.659539 2.535987 2.612462 10 H 4.637858 4.924451 5.583460 3.476086 3.693648 11 H 4.059102 4.669234 4.791155 2.772848 2.555880 12 C 4.343657 4.930591 5.058024 3.112193 2.901380 13 H 3.939122 4.503110 4.587297 2.901849 2.787413 14 C 5.604632 6.245151 6.244423 4.343321 3.938139 15 H 6.244768 6.880004 6.910494 4.930016 4.501934 16 H 6.244600 6.911131 6.794643 5.057751 4.586274 6 7 8 9 10 6 C 0.000000 7 H 1.110734 0.000000 8 H 1.111104 1.764368 0.000000 9 C 1.534677 2.177812 2.170537 0.000000 10 H 2.170542 2.540807 2.429956 1.111106 0.000000 11 H 2.177800 3.098047 2.540787 1.110732 1.764369 12 C 2.535992 2.772848 3.476082 1.500975 2.142442 13 H 2.612492 2.555556 3.693620 2.203072 2.925300 14 C 3.796748 4.059318 4.637877 2.492056 2.814392 15 H 4.267937 4.669600 4.924486 2.778699 2.845087 16 H 4.659533 4.791328 5.583475 3.491476 3.832215 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.960783 1.091849 0.000000 14 C 2.786901 1.332048 2.117703 0.000000 15 H 2.784161 2.132381 3.100338 1.079379 0.000000 16 H 3.816120 2.124493 2.492714 1.079619 1.798704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.88D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802201 -0.544680 -0.030381 2 1 0 -3.368110 0.084754 -0.700171 3 1 0 -3.378765 -1.372477 0.354202 4 6 0 -1.527978 -0.331127 0.293813 5 1 0 -0.994241 -0.996271 0.975610 6 6 0 -0.729456 0.823128 -0.238148 7 1 0 -0.762382 0.822966 -1.348393 8 1 0 -1.213278 1.775869 0.066408 9 6 0 0.729408 0.823150 0.238247 10 1 0 1.213073 1.776105 -0.065894 11 1 0 0.762318 0.822514 1.348491 12 6 0 1.528150 -0.330702 -0.294259 13 1 0 0.994834 -0.995064 -0.977145 14 6 0 2.802098 -0.544774 0.030675 15 1 0 3.367589 0.083883 0.701547 16 1 0 3.378835 -1.372252 -0.354333 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1446242 1.5814786 1.4488344 Leave Link 202 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.816896048 ECS= 2.824493342 EG= 0.286601622 EHC= 0.000480890 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.928471902 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 136.9274154391 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 10:37:08 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 10:37:08 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 10:37:08 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_gauche4.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000370 -0.000000 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:08 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= 0.310853377847025E-01 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.310853377847025E-01 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.54D-04 MaxDP=5.30D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.302826007354042E-01 Delta-E= -0.000802737049 Rises=F Damp=F DIIS: error= 8.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.302826007354042E-01 IErMin= 2 ErrMin= 8.88D-04 ErrMax= 8.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-05 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.88D-03 Coeff-Com: -0.831D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.824D+00 0.182D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.00D-04 MaxDP=4.87D-03 DE=-8.03D-04 OVMax= 6.64D-03 Cycle 3 Pass 1 IDiag 3: E= 0.300093525275145E-01 Delta-E= -0.000273248208 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300093525275145E-01 IErMin= 3 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.478D+00-0.113D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.478D+00-0.113D+01 0.165D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.01D-03 DE=-2.73D-04 OVMax= 1.35D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300015028234952E-01 Delta-E= -0.000007849704 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300015028234952E-01 IErMin= 4 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D+00 0.566D+00-0.909D+00 0.158D+01 Coeff: -0.237D+00 0.566D+00-0.909D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.34D-05 MaxDP=1.62D-04 DE=-7.85D-06 OVMax= 2.78D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300012780083136E-01 Delta-E= -0.000000224815 Rises=F Damp=F DIIS: error= 4.94D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300012780083136E-01 IErMin= 5 ErrMin= 4.94D-06 ErrMax= 4.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 3.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D+00-0.273D+00 0.442D+00-0.891D+00 0.161D+01 Coeff: 0.114D+00-0.273D+00 0.442D+00-0.891D+00 0.161D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=3.61D-05 DE=-2.25D-07 OVMax= 7.79D-05 Cycle 6 Pass 1 IDiag 3: E= 0.300012647163896E-01 Delta-E= -0.000000013292 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300012647163896E-01 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-11 BMatP= 1.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-01 0.101D+00-0.164D+00 0.339D+00-0.761D+00 0.153D+01 Coeff: -0.422D-01 0.101D+00-0.164D+00 0.339D+00-0.761D+00 0.153D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=8.76D-06 DE=-1.33D-08 OVMax= 1.65D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300012639525846E-01 Delta-E= -0.000000000764 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300012639525846E-01 IErMin= 7 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-12 BMatP= 9.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.883D-02-0.211D-01 0.344D-01-0.727D-01 0.186D+00-0.582D+00 Coeff-Com: 0.145D+01 Coeff: 0.883D-02-0.211D-01 0.344D-01-0.727D-01 0.186D+00-0.582D+00 Coeff: 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.12D-07 MaxDP=1.88D-06 DE=-7.64D-10 OVMax= 3.01D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300012639172849E-01 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300012639172849E-01 IErMin= 8 ErrMin= 4.59D-08 ErrMax= 4.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 5.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.298D-02-0.488D-02 0.107D-01-0.311D-01 0.125D+00 Coeff-Com: -0.425D+00 0.132D+01 Coeff: -0.125D-02 0.298D-02-0.488D-02 0.107D-01-0.311D-01 0.125D+00 Coeff: -0.425D+00 0.132D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=2.11D-07 DE=-3.53D-11 OVMax= 3.67D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300012639165459E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300012639165459E-01 IErMin= 9 ErrMin= 1.07D-08 ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-15 BMatP= 1.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-03-0.640D-03 0.106D-02-0.244D-02 0.819D-02-0.408D-01 Coeff-Com: 0.160D+00-0.668D+00 0.154D+01 Coeff: 0.266D-03-0.640D-03 0.106D-02-0.244D-02 0.819D-02-0.408D-01 Coeff: 0.160D+00-0.668D+00 0.154D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=5.70D-08 DE=-7.39D-13 OVMax= 7.89D-08 Cycle 10 Pass 1 IDiag 3: E= 0.300012639166027E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.12D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.300012639165459E-01 IErMin=10 ErrMin= 3.12D-09 ErrMax= 3.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-16 BMatP= 8.58D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-04 0.663D-04-0.114D-03 0.331D-03-0.167D-02 0.114D-01 Coeff-Com: -0.503D-01 0.240D+00-0.725D+00 0.153D+01 Coeff: -0.274D-04 0.663D-04-0.114D-03 0.331D-03-0.167D-02 0.114D-01 Coeff: -0.503D-01 0.240D+00-0.725D+00 0.153D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=2.44D-08 DE= 5.68D-14 OVMax= 1.80D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300012639166E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0006 KE=-5.060138356460D+01 PE=-2.021676846186D+02 EE= 1.158716540080D+02 Leave Link 502 at Thu Oct 1 10:37:08 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 10:37:08 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 10:37:08 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 10:37:08 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.93491941D-05 2.33956884D-01-6.05131975D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017003 0.000019631 0.000023596 2 1 0.000002507 -0.000012181 -0.000003342 3 1 0.000004493 -0.000018548 -0.000016140 4 6 -0.000041965 0.000047667 -0.000010264 5 1 0.000017079 -0.000000755 -0.000005071 6 6 0.000021215 -0.000048290 0.000039265 7 1 -0.000003145 -0.000005451 -0.000022584 8 1 -0.000002491 0.000017813 0.000005107 9 6 -0.000021235 -0.000048271 -0.000039161 10 1 0.000002437 0.000017802 -0.000005212 11 1 0.000003218 -0.000005347 0.000022607 12 6 0.000042085 0.000047827 0.000010280 13 1 -0.000017094 -0.000000659 0.000004928 14 6 -0.000017094 0.000019572 -0.000023544 15 1 -0.000002505 -0.000012210 0.000003357 16 1 -0.000004508 -0.000018600 0.000016177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048290 RMS 0.000022089 Leave Link 716 at Thu Oct 1 10:37:08 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 0.000036450 RMS 0.000014590 Search for a local minimum. Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14590D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 22 23 24 25 26 DE= -1.74D-06 DEPred=-1.85D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.0910D+00 3.7602D-01 Trust test= 9.40D-01 RLast= 1.25D-01 DXMaxT set to 6.49D-01 ITU= 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00159 0.00635 0.01709 0.01730 Eigenvalues --- 0.02730 0.03019 0.03195 0.03195 0.03722 Eigenvalues --- 0.03895 0.04535 0.05308 0.08799 0.09514 Eigenvalues --- 0.11214 0.12946 0.13140 0.15588 0.16000 Eigenvalues --- 0.16000 0.16000 0.16200 0.18726 0.21897 Eigenvalues --- 0.22000 0.24068 0.31363 0.32046 0.33564 Eigenvalues --- 0.35366 0.35371 0.35442 0.36043 0.36521 Eigenvalues --- 0.36633 0.36766 0.36800 0.36940 0.39806 Eigenvalues --- 0.62837 0.84263 Eigenvalue 1 is 9.83D-06 Eigenvector: D22 D9 D24 D8 D20 1 0.28339 0.28297 0.28133 0.28091 0.27581 D10 D23 D6 D25 D5 1 0.27540 0.27454 0.27413 0.27248 0.27208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.45632879D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.74D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1340242872D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.89D-13 Info= 0 Equed=N FErr= 7.95D-06 BErr= 8.88D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.67D-12 Info= 0 Equed=N FErr= 3.01D-06 BErr= 4.54D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.31D-11 Info= 0 Equed=N FErr= 3.61D-07 BErr= 1.03D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.19D-11 Info= 0 Equed=N FErr= 1.46D-07 BErr= 6.69D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 9.14D-10 Info= 0 Equed=N FErr= 5.09D-09 BErr= 4.83D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.24D-09 Info= 0 Equed=N FErr= 4.07D-09 BErr= 6.72D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.17D-07 Info= 0 Equed=N FErr= 9.97D-12 BErr= 2.05D-17 Old DIIS coefficients: 4.78497 -5.17356 2.28730 -0.89871 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.32522 -2.00000 1.11150 -0.43672 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07831236 RMS(Int)= 0.00186322 Iteration 2 RMS(Cart)= 0.00293584 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 ITry= 1 IFail=0 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 6.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03973 -0.00001 -0.00010 0.00005 -0.00005 2.03968 R2 2.04018 0.00001 -0.00006 0.00002 -0.00004 2.04015 R3 2.51721 -0.00002 0.00018 -0.00020 -0.00002 2.51719 R4 2.06330 0.00001 0.00055 -0.00055 0.00000 2.06330 R5 2.83643 -0.00003 0.00011 -0.00004 0.00007 2.83651 R6 2.09898 0.00002 -0.00062 0.00005 -0.00057 2.09841 R7 2.09968 0.00002 0.00032 0.00013 0.00045 2.10013 R8 2.90012 -0.00002 0.00081 -0.00090 -0.00009 2.90003 R9 2.09969 0.00002 0.00032 0.00013 0.00045 2.10014 R10 2.09898 0.00002 -0.00062 0.00005 -0.00057 2.09841 R11 2.83643 -0.00003 0.00011 -0.00004 0.00007 2.83651 R12 2.06330 0.00001 0.00055 -0.00055 0.00000 2.06330 R13 2.51721 -0.00002 0.00018 -0.00020 -0.00002 2.51719 R14 2.03973 -0.00001 -0.00010 0.00005 -0.00005 2.03968 R15 2.04018 0.00001 -0.00006 0.00002 -0.00004 2.04015 A1 1.96945 -0.00000 0.00184 -0.00169 0.00015 1.96960 A2 2.16406 0.00001 -0.00083 0.00078 -0.00004 2.16401 A3 2.14968 -0.00000 -0.00102 0.00091 -0.00010 2.14957 A4 2.11991 -0.00000 0.00042 0.00014 0.00056 2.12046 A5 2.14830 0.00004 0.00019 -0.00011 0.00008 2.14838 A6 2.01497 -0.00003 -0.00062 -0.00002 -0.00064 2.01433 A7 1.91598 -0.00000 0.00310 0.00114 0.00425 1.92023 A8 1.90773 0.00001 -0.00315 -0.00095 -0.00411 1.90362 A9 1.97764 -0.00001 -0.00035 -0.00083 -0.00119 1.97646 A10 1.83506 -0.00000 0.00176 -0.00129 0.00048 1.83554 A11 1.91608 0.00000 -0.00054 0.00041 -0.00013 1.91595 A12 1.90586 0.00000 -0.00069 0.00148 0.00078 1.90664 A13 1.90587 0.00000 -0.00069 0.00148 0.00078 1.90665 A14 1.91607 0.00000 -0.00054 0.00041 -0.00013 1.91593 A15 1.97765 -0.00001 -0.00036 -0.00083 -0.00119 1.97645 A16 1.83506 -0.00000 0.00176 -0.00129 0.00048 1.83554 A17 1.90769 0.00001 -0.00316 -0.00095 -0.00411 1.90358 A18 1.91602 -0.00000 0.00311 0.00115 0.00426 1.92028 A19 2.01497 -0.00003 -0.00062 -0.00002 -0.00065 2.01432 A20 2.14831 0.00004 0.00020 -0.00011 0.00008 2.14839 A21 2.11990 -0.00000 0.00042 0.00014 0.00056 2.12046 A22 2.16406 0.00001 -0.00082 0.00078 -0.00004 2.16401 A23 2.14968 -0.00000 -0.00102 0.00091 -0.00010 2.14957 A24 1.96945 -0.00000 0.00184 -0.00169 0.00015 1.96960 D1 -3.14008 0.00002 -0.00040 0.00253 0.00212 -3.13796 D2 0.00350 0.00000 0.00360 0.00155 0.00515 0.00865 D3 0.00191 -0.00001 0.00077 0.00037 0.00114 0.00305 D4 -3.13770 -0.00003 0.00477 -0.00061 0.00416 -3.13353 D5 -0.95345 0.00001 0.09115 0.01861 0.10976 -0.84369 D6 1.05086 0.00001 0.09322 0.01717 0.11037 1.16124 D7 -3.10254 0.00001 0.08978 0.01781 0.10759 -2.99494 D8 2.19001 -0.00001 0.09493 0.01768 0.11262 2.30263 D9 -2.08885 -0.00000 0.09700 0.01624 0.11323 -1.97562 D10 0.04093 -0.00000 0.09356 0.01688 0.11045 0.15138 D11 -2.99513 -0.00000 -0.03305 -0.00651 -0.03956 -3.03469 D12 -0.99180 -0.00000 -0.03163 -0.00700 -0.03863 -1.03043 D13 1.15727 -0.00001 -0.02825 -0.00579 -0.03404 1.12323 D14 1.13903 0.00000 -0.03643 -0.00772 -0.04414 1.09489 D15 -3.14083 0.00001 -0.03500 -0.00821 -0.04321 3.09915 D16 -0.99175 -0.00000 -0.03162 -0.00700 -0.03862 -1.03037 D17 -0.86430 0.00000 -0.03785 -0.00723 -0.04508 -0.90938 D18 1.13903 0.00000 -0.03643 -0.00772 -0.04414 1.09488 D19 -2.99508 -0.00000 -0.03304 -0.00651 -0.03955 -3.03464 D20 0.04194 -0.00000 0.09375 0.01687 0.11062 0.15257 D21 -3.10157 0.00001 0.08995 0.01780 0.10776 -2.99380 D22 -2.08782 -0.00000 0.09718 0.01624 0.11341 -1.97441 D23 1.05185 0.00001 0.09339 0.01717 0.11055 1.16240 D24 2.19104 -0.00001 0.09512 0.01767 0.11279 2.30384 D25 -0.95247 0.00001 0.09133 0.01860 0.10993 -0.84254 D26 0.00355 0.00000 0.00360 0.00155 0.00516 0.00871 D27 -3.13764 -0.00003 0.00478 -0.00061 0.00417 -3.13347 D28 -3.14007 0.00002 -0.00041 0.00254 0.00213 -3.13795 D29 0.00192 -0.00001 0.00076 0.00038 0.00114 0.00306 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.198877 0.001800 NO RMS Displacement 0.078700 0.001200 NO Predicted change in Energy=-3.578421D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756507 -0.591074 -0.030509 2 1 0 -3.318283 -0.017787 -0.752141 3 1 0 -3.313613 -1.426104 0.366849 4 6 0 -1.508040 -0.307124 0.336949 5 1 0 -0.976173 -0.917710 1.069369 6 6 0 -0.738405 0.860170 -0.209065 7 1 0 -0.815837 0.882035 -1.316578 8 1 0 -1.216278 1.802863 0.134519 9 6 0 0.738386 0.860433 0.208284 10 1 0 1.216078 1.803035 -0.135809 11 1 0 0.815797 0.882917 1.315783 12 6 0 1.508273 -0.306962 -0.337157 13 1 0 0.976944 -0.917343 -1.070138 14 6 0 2.756359 -0.591203 0.031373 15 1 0 3.317596 -0.018130 0.753595 16 1 0 3.313663 -1.426277 -0.365614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079353 0.000000 3 H 1.079600 1.798755 0.000000 4 C 1.332038 2.132325 2.124408 0.000000 5 H 2.118021 3.100523 2.493116 1.091851 0.000000 6 C 2.492134 2.778761 3.491479 1.501015 2.202677 7 H 2.755036 2.718548 3.794776 2.151138 2.992914 8 H 2.851399 2.918793 3.857333 2.139660 2.886713 9 C 3.791857 4.260311 4.655330 2.534990 2.615908 10 H 4.639427 4.925006 5.585527 3.478087 3.696062 11 H 4.092250 4.709373 4.825359 2.788285 2.552280 12 C 4.285219 4.852986 4.999869 3.090722 2.919555 13 H 3.889208 4.399920 4.553312 2.920172 2.896922 14 C 5.513213 6.151745 6.136299 4.284760 3.887909 15 H 6.151245 6.804567 6.790059 4.852203 4.398342 16 H 6.136516 6.790873 6.667631 4.999492 4.551979 6 7 8 9 10 6 C 0.000000 7 H 1.110432 0.000000 8 H 1.111342 1.764641 0.000000 9 C 1.534631 2.177448 2.171250 0.000000 10 H 2.171258 2.524110 2.447332 1.111345 0.000000 11 H 2.177435 3.097023 2.524087 1.110429 1.764643 12 C 2.534989 2.788273 3.478077 1.501014 2.139628 13 H 2.615993 2.551972 3.696071 2.202671 2.886280 14 C 3.791789 4.092430 4.639400 2.492139 2.851805 15 H 4.260195 4.709690 4.924965 2.778769 2.919600 16 H 4.655277 4.825496 5.585503 3.491483 3.857607 11 12 13 14 15 11 H 0.000000 12 C 2.151173 0.000000 13 H 2.993246 1.091850 0.000000 14 C 2.754726 1.332037 2.118020 0.000000 15 H 2.717892 2.132325 3.100522 1.079354 0.000000 16 H 3.794576 2.124408 2.493115 1.079600 1.798755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 5.18D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.756296 -0.595263 -0.046233 2 1 0 -3.314029 -0.021585 -0.770685 3 1 0 -3.315610 -1.430511 0.347548 4 6 0 -1.509905 -0.311507 0.328357 5 1 0 -0.982140 -0.922490 1.063409 6 6 0 -0.737236 0.856087 -0.212707 7 1 0 -0.808471 0.878554 -1.320624 8 1 0 -1.217031 1.798590 0.128711 9 6 0 0.737197 0.856128 0.212897 10 1 0 1.216800 1.798919 -0.128006 11 1 0 0.808411 0.878010 1.320824 12 6 0 1.510131 -0.310967 -0.328863 13 1 0 0.982916 -0.920951 -1.065137 14 6 0 2.756137 -0.595403 0.046489 15 1 0 3.313322 -0.022721 0.772151 16 1 0 3.315660 -1.430260 -0.347828 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4792731 1.6217058 1.4734886 Leave Link 202 at Thu Oct 1 10:37:08 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.947473594 ECS= 2.824646723 EG= 0.286593094 EHC= 0.000480970 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.059194380 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0581379173 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 10:37:09 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 10:37:09 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 10:37:09 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_gauche4.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000958 -0.000000 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:09 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= 0.415384835984582E-01 DIIS: error= 6.17D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.415384835984582E-01 IErMin= 1 ErrMin= 6.17D-03 ErrMax= 6.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.89D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-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=2.79D-03 MaxDP=1.72D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.330326218610253E-01 Delta-E= -0.008505861737 Rises=F Damp=F DIIS: error= 2.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.330326218610253E-01 IErMin= 2 ErrMin= 2.88D-03 ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-04 BMatP= 1.89D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 Coeff-Com: -0.845D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.820D+00 0.182D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.62D-03 MaxDP=1.58D-02 DE=-8.51D-03 OVMax= 2.26D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300888995099342E-01 Delta-E= -0.002943722351 Rises=F Damp=F DIIS: error= 5.19D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300888995099342E-01 IErMin= 3 ErrMin= 5.19D-04 ErrMax= 5.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 4.43D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.19D-03 Coeff-Com: 0.483D+00-0.115D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.480D+00-0.114D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.97D-04 MaxDP=3.53D-03 DE=-2.94D-03 OVMax= 4.71D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300015197851167E-01 Delta-E= -0.000087379725 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300015197851167E-01 IErMin= 4 ErrMin= 5.58D-05 ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 1.21D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D+00 0.557D+00-0.888D+00 0.156D+01 Coeff: -0.232D+00 0.557D+00-0.888D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.23D-05 MaxDP=5.08D-04 DE=-8.74D-05 OVMax= 8.87D-04 Cycle 5 Pass 1 IDiag 3: E= 0.299993004236114E-01 Delta-E= -0.000002219362 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299993004236114E-01 IErMin= 5 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 3.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.798D-01-0.192D+00 0.313D+00-0.700D+00 0.150D+01 Coeff: 0.798D-01-0.192D+00 0.313D+00-0.700D+00 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.15D-04 DE=-2.22D-06 OVMax= 2.42D-04 Cycle 6 Pass 1 IDiag 3: E= 0.299991559602688E-01 Delta-E= -0.000000144463 Rises=F Damp=F DIIS: error= 4.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299991559602688E-01 IErMin= 6 ErrMin= 4.34D-06 ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-01 0.375D-01-0.622D-01 0.159D+00-0.559D+00 0.144D+01 Coeff: -0.156D-01 0.375D-01-0.622D-01 0.159D+00-0.559D+00 0.144D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.23D-06 MaxDP=3.39D-05 DE=-1.44D-07 OVMax= 6.41D-05 Cycle 7 Pass 1 IDiag 3: E= 0.299991452972961E-01 Delta-E= -0.000000010663 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299991452972961E-01 IErMin= 7 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-11 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-02-0.264D-02 0.490D-02-0.211D-01 0.142D+00-0.641D+00 Coeff-Com: 0.152D+01 Coeff: 0.108D-02-0.264D-02 0.490D-02-0.211D-01 0.142D+00-0.641D+00 Coeff: 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=7.99D-06 DE=-1.07D-08 OVMax= 1.33D-05 Cycle 8 Pass 1 IDiag 3: E= 0.299991446330807E-01 Delta-E= -0.000000000664 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299991446330807E-01 IErMin= 8 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-12 BMatP= 9.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-04 0.118D-03-0.382D-03 0.377D-02-0.349D-01 0.183D+00 Coeff-Com: -0.545D+00 0.139D+01 Coeff: -0.458D-04 0.118D-03-0.382D-03 0.377D-02-0.349D-01 0.183D+00 Coeff: -0.545D+00 0.139D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=1.11D-06 DE=-6.64D-10 OVMax= 1.60D-06 Cycle 9 Pass 1 IDiag 3: E= 0.299991446118781E-01 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 6.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.299991446118781E-01 IErMin= 9 ErrMin= 6.99D-08 ErrMax= 6.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-13 BMatP= 3.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-04 0.193D-03-0.213D-03-0.931D-03 0.147D-01-0.878D-01 Coeff-Com: 0.291D+00-0.975D+00 0.176D+01 Coeff: -0.823D-04 0.193D-03-0.213D-03-0.931D-03 0.147D-01-0.878D-01 Coeff: 0.291D+00-0.975D+00 0.176D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.28D-08 MaxDP=7.09D-07 DE=-2.12D-11 OVMax= 7.74D-07 Cycle 10 Pass 1 IDiag 3: E= 0.299991446089791E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.299991446089791E-01 IErMin=10 ErrMin= 1.82D-08 ErrMax= 1.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-14 BMatP= 3.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-04-0.412D-04 0.121D-04 0.735D-03-0.858D-02 0.493D-01 Coeff-Com: -0.161D+00 0.554D+00-0.122D+01 0.179D+01 Coeff: 0.182D-04-0.412D-04 0.121D-04 0.735D-03-0.858D-02 0.493D-01 Coeff: -0.161D+00 0.554D+00-0.122D+01 0.179D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.06D-08 MaxDP=2.74D-07 DE=-2.90D-12 OVMax= 3.07D-07 Cycle 11 Pass 1 IDiag 3: E= 0.299991446087233E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.66D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.299991446087233E-01 IErMin=11 ErrMin= 5.66D-09 ErrMax= 5.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-15 BMatP= 3.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-05 0.867D-05 0.874D-05-0.327D-03 0.356D-02-0.204D-01 Coeff-Com: 0.670D-01-0.236D+00 0.559D+00-0.102D+01 0.165D+01 Coeff: -0.406D-05 0.867D-05 0.874D-05-0.327D-03 0.356D-02-0.204D-01 Coeff: 0.670D-01-0.236D+00 0.559D+00-0.102D+01 0.165D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.08D-09 MaxDP=6.05D-08 DE=-2.56D-13 OVMax= 7.32D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299991446087E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0006 KE=-5.059989233523D+01 PE=-2.024349517951D+02 EE= 1.160067053577D+02 Leave Link 502 at Thu Oct 1 10:37:09 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 10:37:09 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 10:37:09 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 10:37:09 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.60793207D-05 2.53352505D-01-5.50615175D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065893 -0.000019835 0.000004642 2 1 -0.000025172 -0.000003838 0.000020091 3 1 -0.000013287 -0.000014481 -0.000000206 4 6 -0.000078872 0.000047797 -0.000065332 5 1 0.000029998 0.000031620 0.000005225 6 6 -0.000004267 -0.000055987 0.000018172 7 1 -0.000000368 -0.000016776 -0.000015091 8 1 0.000021231 0.000031310 -0.000006803 9 6 0.000004327 -0.000055667 -0.000018393 10 1 -0.000021451 0.000031349 0.000006813 11 1 0.000000584 -0.000016781 0.000015130 12 6 0.000079043 0.000047884 0.000065593 13 1 -0.000030056 0.000031770 -0.000005387 14 6 -0.000066128 -0.000020002 -0.000004581 15 1 0.000025240 -0.000003816 -0.000020128 16 1 0.000013287 -0.000014548 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079043 RMS 0.000033180 Leave Link 716 at Thu Oct 1 10:37:09 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 0.000128835 RMS 0.000034464 Search for a local minimum. Step number 27 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .34464D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 24 25 26 27 DE= -2.12D-06 DEPred=-3.58D-06 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 1.0910D+00 1.2093D+00 Trust test= 5.92D-01 RLast= 4.03D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00178 0.00635 0.01726 0.01731 Eigenvalues --- 0.02628 0.02802 0.03195 0.03195 0.03531 Eigenvalues --- 0.03902 0.04012 0.05311 0.08041 0.09491 Eigenvalues --- 0.09503 0.11931 0.12939 0.13777 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.17397 0.21896 Eigenvalues --- 0.22000 0.24071 0.31363 0.32046 0.33507 Eigenvalues --- 0.35352 0.35371 0.35442 0.35988 0.36521 Eigenvalues --- 0.36633 0.36768 0.36800 0.36934 0.39622 Eigenvalues --- 0.62837 0.84472 Eigenvalue 1 is 3.16D-05 Eigenvector: D22 D9 D24 D8 D20 1 0.28764 0.28726 0.28528 0.28490 0.27898 D10 D23 D6 D25 D5 1 0.27860 0.27610 0.27573 0.27374 0.27337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.13963904D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.12D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2337810784D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.92D-13 Info= 0 Equed=N FErr= 8.56D-06 BErr= 6.80D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.38D-12 Info= 0 Equed=N FErr= 3.76D-06 BErr= 1.41D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.62D-12 Info= 0 Equed=N FErr= 3.30D-06 BErr= 9.99D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.15D-12 Info= 0 Equed=N FErr= 1.74D-06 BErr= 1.70D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.41D-10 Info= 0 Equed=N FErr= 1.30D-08 BErr= 8.64D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.57D-07 Info= 0 Equed=N FErr= 1.80D-11 BErr= 6.22D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98924 -1.71568 0.89137 0.04940 0.78566 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09239252 RMS(Int)= 0.00244754 Iteration 2 RMS(Cart)= 0.00393272 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 ITry= 1 IFail=0 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 1.09D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03968 -0.00000 0.00002 0.00002 0.00004 2.03973 R2 2.04015 0.00002 0.00008 0.00001 0.00010 2.04025 R3 2.51719 -0.00002 -0.00001 -0.00006 -0.00007 2.51712 R4 2.06330 0.00000 0.00018 -0.00017 0.00001 2.06331 R5 2.83651 -0.00003 -0.00012 -0.00009 -0.00021 2.83630 R6 2.09841 0.00001 0.00073 0.00002 0.00075 2.09916 R7 2.10013 0.00002 -0.00054 0.00001 -0.00053 2.09960 R8 2.90003 0.00002 0.00054 -0.00034 0.00021 2.90024 R9 2.10014 0.00002 -0.00054 0.00001 -0.00053 2.09961 R10 2.09841 0.00001 0.00074 0.00002 0.00075 2.09916 R11 2.83651 -0.00003 -0.00012 -0.00009 -0.00021 2.83630 R12 2.06330 0.00000 0.00018 -0.00017 0.00001 2.06331 R13 2.51719 -0.00002 -0.00001 -0.00006 -0.00007 2.51712 R14 2.03968 -0.00000 0.00002 0.00002 0.00004 2.03973 R15 2.04015 0.00002 0.00008 0.00001 0.00010 2.04025 A1 1.96960 -0.00002 0.00026 -0.00062 -0.00036 1.96924 A2 2.16401 0.00003 -0.00002 0.00028 0.00026 2.16427 A3 2.14957 -0.00001 -0.00024 0.00034 0.00010 2.14968 A4 2.12046 -0.00002 -0.00060 -0.00005 -0.00064 2.11982 A5 2.14838 0.00013 0.00089 -0.00023 0.00067 2.14905 A6 2.01433 -0.00011 -0.00029 0.00027 -0.00002 2.01431 A7 1.92023 0.00001 -0.00481 -0.00008 -0.00489 1.91534 A8 1.90362 0.00004 0.00533 -0.00007 0.00527 1.90889 A9 1.97646 -0.00006 0.00060 0.00008 0.00068 1.97714 A10 1.83554 -0.00000 -0.00012 -0.00052 -0.00064 1.83490 A11 1.91595 0.00002 0.00019 0.00016 0.00035 1.91630 A12 1.90664 -0.00000 -0.00119 0.00038 -0.00080 1.90584 A13 1.90665 -0.00000 -0.00120 0.00038 -0.00081 1.90584 A14 1.91593 0.00002 0.00019 0.00016 0.00035 1.91629 A15 1.97645 -0.00006 0.00060 0.00008 0.00069 1.97714 A16 1.83554 -0.00000 -0.00012 -0.00052 -0.00064 1.83490 A17 1.90358 0.00004 0.00534 -0.00007 0.00527 1.90885 A18 1.92028 0.00001 -0.00482 -0.00008 -0.00491 1.91538 A19 2.01432 -0.00011 -0.00029 0.00027 -0.00001 2.01431 A20 2.14839 0.00013 0.00089 -0.00023 0.00066 2.14905 A21 2.12046 -0.00002 -0.00060 -0.00005 -0.00064 2.11982 A22 2.16401 0.00003 -0.00002 0.00028 0.00026 2.16427 A23 2.14957 -0.00001 -0.00024 0.00034 0.00010 2.14968 A24 1.96960 -0.00002 0.00026 -0.00062 -0.00036 1.96924 D1 -3.13796 -0.00002 -0.00165 -0.00070 -0.00235 -3.14031 D2 0.00865 -0.00002 -0.00654 -0.00001 -0.00655 0.00210 D3 0.00305 -0.00000 -0.00157 0.00014 -0.00143 0.00162 D4 -3.13353 -0.00000 -0.00647 0.00083 -0.00563 -3.13917 D5 -0.84369 -0.00001 -0.12904 0.00008 -0.12897 -0.97266 D6 1.16124 0.00002 -0.12887 -0.00062 -0.12949 1.03175 D7 -2.99494 -0.00000 -0.12611 -0.00013 -0.12624 -3.12118 D8 2.30263 -0.00001 -0.13366 0.00073 -0.13294 2.16970 D9 -1.97562 0.00001 -0.13349 0.00003 -0.13345 -2.10908 D10 0.15138 -0.00000 -0.13073 0.00053 -0.13021 0.02117 D11 -3.03469 0.00001 0.05076 0.00037 0.05113 -2.98356 D12 -1.03043 0.00001 0.05006 0.00005 0.05011 -0.98032 D13 1.12323 -0.00000 0.04436 0.00012 0.04448 1.16772 D14 1.09489 0.00001 0.05645 0.00030 0.05675 1.15163 D15 3.09915 0.00002 0.05574 -0.00002 0.05572 -3.12831 D16 -1.03037 0.00001 0.05004 0.00005 0.05010 -0.98028 D17 -0.90938 0.00001 0.05715 0.00061 0.05777 -0.85161 D18 1.09488 0.00001 0.05645 0.00030 0.05674 1.15163 D19 -3.03464 0.00001 0.05075 0.00037 0.05112 -2.98352 D20 0.15257 -0.00000 -0.13089 0.00052 -0.13038 0.02219 D21 -2.99380 -0.00000 -0.12626 -0.00014 -0.12640 -3.12020 D22 -1.97441 0.00001 -0.13366 0.00002 -0.13363 -2.10804 D23 1.16240 0.00002 -0.12903 -0.00063 -0.12965 1.03275 D24 2.30384 -0.00001 -0.13382 0.00072 -0.13311 2.17073 D25 -0.84254 -0.00001 -0.12919 0.00007 -0.12913 -0.97166 D26 0.00871 -0.00002 -0.00655 -0.00001 -0.00656 0.00214 D27 -3.13347 -0.00000 -0.00648 0.00083 -0.00565 -3.13912 D28 -3.13795 -0.00002 -0.00165 -0.00070 -0.00235 -3.14030 D29 0.00306 -0.00000 -0.00158 0.00014 -0.00143 0.00162 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.229446 0.001800 NO RMS Displacement 0.092015 0.001200 NO Predicted change in Energy=-3.022994D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.809638 -0.533357 -0.009752 2 1 0 -3.380521 0.103551 -0.668155 3 1 0 -3.386603 -1.359327 0.378232 4 6 0 -1.529637 -0.330434 0.297891 5 1 0 -0.991318 -1.002966 0.968759 6 6 0 -0.729150 0.819813 -0.239572 7 1 0 -0.760795 0.812592 -1.349927 8 1 0 -1.211460 1.775437 0.058117 9 6 0 0.729114 0.820053 0.238857 10 1 0 1.211273 1.775607 -0.059309 11 1 0 0.760745 0.813395 1.349215 12 6 0 1.529811 -0.330298 -0.298072 13 1 0 0.991894 -1.002676 -0.969414 14 6 0 2.809544 -0.533459 0.010523 15 1 0 3.380030 0.103287 0.669428 16 1 0 3.386672 -1.359481 -0.377110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079377 0.000000 3 H 1.079652 1.798604 0.000000 4 C 1.332000 2.132454 2.124476 0.000000 5 H 2.117617 3.100348 2.492610 1.091856 0.000000 6 C 2.492452 2.779656 3.491761 1.500905 2.202571 7 H 2.793815 2.798306 3.820816 2.147774 2.953929 8 H 2.808791 2.833285 3.828899 2.143227 2.932107 9 C 3.796878 4.269092 4.659211 2.535559 2.610755 10 H 4.636970 4.924534 5.582089 3.474995 3.691720 11 H 4.050699 4.660874 4.781634 2.767576 2.552184 12 C 4.353754 4.943334 5.068275 3.116952 2.900592 13 H 3.948779 4.520233 4.595061 2.901050 2.773021 14 C 5.619219 6.259657 6.261750 4.353423 3.947811 15 H 6.259280 6.891602 6.929022 4.942770 4.519079 16 H 6.261924 6.929652 6.815262 5.068004 4.594047 6 7 8 9 10 6 C 0.000000 7 H 1.110830 0.000000 8 H 1.111062 1.764302 0.000000 9 C 1.534740 2.178100 2.170542 0.000000 10 H 2.170547 2.546006 2.425577 1.111064 0.000000 11 H 2.178089 3.098460 2.545987 1.110828 1.764303 12 C 2.535563 2.767575 3.474990 1.500905 2.143200 13 H 2.610772 2.551844 3.691680 2.202570 2.931770 14 C 3.796874 4.050926 4.636997 2.492453 2.809116 15 H 4.269080 4.661259 4.924587 2.779658 2.833940 16 H 4.659209 4.781816 5.582110 3.491762 3.829117 11 12 13 14 15 11 H 0.000000 12 C 2.147801 0.000000 13 H 2.954249 1.091855 0.000000 14 C 2.793509 1.332000 2.117616 0.000000 15 H 2.797680 2.132454 3.100347 1.079377 0.000000 16 H 3.820613 2.124477 2.492609 1.079652 1.798604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 9.65D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.809522 -0.536260 -0.027607 2 1 0 -3.376269 0.100954 -0.689279 3 1 0 -3.388904 -1.362415 0.356364 4 6 0 -1.531477 -0.333478 0.288154 5 1 0 -0.997373 -1.006322 0.962070 6 6 0 -0.727642 0.817025 -0.243738 7 1 0 -0.752322 0.810323 -1.354273 8 1 0 -1.211816 1.772507 0.051368 9 6 0 0.727592 0.817045 0.243829 10 1 0 1.211605 1.772740 -0.050859 11 1 0 0.752258 0.809867 1.354359 12 6 0 1.531648 -0.333051 -0.288607 13 1 0 0.997957 -1.005117 -0.963625 14 6 0 2.809423 -0.536353 0.027914 15 1 0 3.375759 0.100087 0.690682 16 1 0 3.388976 -1.362191 -0.356478 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2610527 1.5749066 1.4450766 Leave Link 202 at Thu Oct 1 10:37:09 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.796468533 ECS= 2.824526884 EG= 0.286617626 EHC= 0.000480896 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.908093938 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 136.9070374758 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 10:37:10 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 10:37:10 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 10:37:10 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_gauche4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000035 0.001193 0.000000 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 10:37:10 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= 0.457105746503430E-01 DIIS: error= 7.27D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.457105746503430E-01 IErMin= 1 ErrMin= 7.27D-03 ErrMax= 7.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 2.59D-03 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.27D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.25D-03 MaxDP=1.95D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.340969092550552E-01 Delta-E= -0.011613665395 Rises=F Damp=F DIIS: error= 3.36D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.340969092550552E-01 IErMin= 2 ErrMin= 3.36D-03 ErrMax= 3.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-04 BMatP= 2.59D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02 Coeff-Com: -0.840D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.812D+00 0.181D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.03D-03 MaxDP=1.84D-02 DE=-1.16D-02 OVMax= 2.52D-02 Cycle 3 Pass 1 IDiag 3: E= 0.301250757639764E-01 Delta-E= -0.003971833491 Rises=F Damp=F DIIS: error= 6.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301250757639764E-01 IErMin= 3 ErrMin= 6.11D-04 ErrMax= 6.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 6.03D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.11D-03 Coeff-Com: 0.483D+00-0.115D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.481D+00-0.114D+01 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.76D-04 MaxDP=3.90D-03 DE=-3.97D-03 OVMax= 5.27D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300058557260172E-01 Delta-E= -0.000119220038 Rises=F Damp=F DIIS: error= 6.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300058557260172E-01 IErMin= 4 ErrMin= 6.69D-05 ErrMax= 6.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-07 BMatP= 1.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D+00 0.519D+00-0.839D+00 0.154D+01 Coeff: -0.216D+00 0.519D+00-0.839D+00 0.154D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.62D-05 MaxDP=6.18D-04 DE=-1.19D-04 OVMax= 1.01D-03 Cycle 5 Pass 1 IDiag 3: E= 0.300026989331741E-01 Delta-E= -0.000003156793 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300026989331741E-01 IErMin= 5 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-08 BMatP= 4.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-01-0.181D+00 0.300D+00-0.694D+00 0.150D+01 Coeff: 0.753D-01-0.181D+00 0.300D+00-0.694D+00 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=1.28D-04 DE=-3.16D-06 OVMax= 2.83D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300024946106419E-01 Delta-E= -0.000000204323 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300024946106419E-01 IErMin= 6 ErrMin= 5.71D-06 ErrMax= 5.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-09 BMatP= 2.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-01 0.314D-01-0.542D-01 0.155D+00-0.582D+00 0.146D+01 Coeff: -0.131D-01 0.314D-01-0.542D-01 0.155D+00-0.582D+00 0.146D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=3.98D-05 DE=-2.04D-07 OVMax= 7.94D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300024788277256E-01 Delta-E= -0.000000015783 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300024788277256E-01 IErMin= 7 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.470D-03-0.111D-02 0.293D-02-0.215D-01 0.164D+00-0.676D+00 Coeff-Com: 0.153D+01 Coeff: 0.470D-03-0.111D-02 0.293D-02-0.215D-01 0.164D+00-0.676D+00 Coeff: 0.153D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=9.43D-06 DE=-1.58D-08 OVMax= 1.47D-05 Cycle 8 Pass 1 IDiag 3: E= 0.300024779554917E-01 Delta-E= -0.000000000872 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300024779554917E-01 IErMin= 8 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-03-0.256D-03 0.109D-03 0.401D-02-0.414D-01 0.188D+00 Coeff-Com: -0.514D+00 0.136D+01 Coeff: 0.104D-03-0.256D-03 0.109D-03 0.401D-02-0.414D-01 0.188D+00 Coeff: -0.514D+00 0.136D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=1.02D-06 DE=-8.72D-10 OVMax= 1.76D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300024779384103E-01 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 5.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300024779384103E-01 IErMin= 9 ErrMin= 5.75D-08 ErrMax= 5.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 3.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.514D-04 0.126D-03-0.889D-04-0.139D-02 0.153D-01-0.713D-01 Coeff-Com: 0.207D+00-0.691D+00 0.154D+01 Coeff: -0.514D-04 0.126D-03-0.889D-04-0.139D-02 0.153D-01-0.713D-01 Coeff: 0.207D+00-0.691D+00 0.154D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=3.33D-07 DE=-1.71D-11 OVMax= 3.26D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300024779369323E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300024779369323E-01 IErMin=10 ErrMin= 1.80D-08 ErrMax= 1.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-14 BMatP= 1.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.662D-05-0.173D-04-0.308D-04 0.870D-03-0.807D-02 0.364D-01 Coeff-Com: -0.104D+00 0.354D+00-0.973D+00 0.169D+01 Coeff: 0.662D-05-0.173D-04-0.308D-04 0.870D-03-0.807D-02 0.364D-01 Coeff: -0.104D+00 0.354D+00-0.973D+00 0.169D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=1.63D-07 DE=-1.48D-12 OVMax= 1.38D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300024779368187E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.31D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.300024779368187E-01 IErMin=11 ErrMin= 4.31D-09 ErrMax= 4.31D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-15 BMatP= 1.77D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-05 0.946D-05 0.148D-04-0.446D-03 0.417D-02-0.189D-01 Coeff-Com: 0.544D-01-0.189D+00 0.557D+00-0.120D+01 0.179D+01 Coeff: -0.365D-05 0.946D-05 0.148D-04-0.446D-03 0.417D-02-0.189D-01 Coeff: 0.544D-01-0.189D+00 0.557D+00-0.120D+01 0.179D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=6.13D-08 DE=-1.14D-13 OVMax= 5.61D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300024779368E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0006 KE=-5.060158218386D+01 PE=-2.021259246831D+02 EE= 1.158504718691D+02 Leave Link 502 at Thu Oct 1 10:37:10 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 10:37:10 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 10:37:10 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 10:37:10 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.67365786D-05 2.29919513D-01-6.13003241D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033063 0.000030670 0.000001661 2 1 0.000020188 -0.000000870 -0.000009218 3 1 0.000012684 -0.000006569 -0.000006333 4 6 0.000006503 0.000000704 -0.000003007 5 1 -0.000016604 -0.000045958 0.000020430 6 6 0.000000871 0.000024072 0.000048021 7 1 -0.000002366 0.000006571 0.000001820 8 1 -0.000014860 -0.000008535 0.000013590 9 6 -0.000001035 0.000023798 -0.000047694 10 1 0.000014933 -0.000008670 -0.000013779 11 1 0.000002314 0.000006775 -0.000001818 12 6 -0.000006492 0.000000667 0.000003045 13 1 0.000016763 -0.000045894 -0.000020675 14 6 0.000033075 0.000030685 -0.000001599 15 1 -0.000020226 -0.000000907 0.000009259 16 1 -0.000012684 -0.000006538 0.000006298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048021 RMS 0.000019406 Leave Link 716 at Thu Oct 1 10:37:10 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 0.000109038 RMS 0.000032171 Search for a local minimum. Step number 28 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32171D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 22 23 24 25 26 27 28 DE= 3.33D-06 DEPred=-3.02D-06 R=-1.10D+00 Trust test=-1.10D+00 RLast= 4.79D-01 DXMaxT set to 5.46D-01 ITU= -1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00125 0.00635 0.01356 0.01730 Eigenvalues --- 0.02629 0.03093 0.03195 0.03195 0.03822 Eigenvalues --- 0.03898 0.04601 0.05309 0.09263 0.09510 Eigenvalues --- 0.11678 0.12224 0.12943 0.15114 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.18000 0.21896 Eigenvalues --- 0.22000 0.25004 0.31363 0.32116 0.33078 Eigenvalues --- 0.35371 0.35406 0.35442 0.36017 0.36521 Eigenvalues --- 0.36633 0.36713 0.36800 0.37032 0.40872 Eigenvalues --- 0.62837 0.83656 Eigenvalue 1 is 1.41D-05 Eigenvector: D22 D24 D9 D8 D20 1 0.28851 0.28790 0.28778 0.28718 0.28225 D10 D23 D25 D6 D5 1 0.28153 0.28119 0.28058 0.28046 0.27986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.18313438D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=T DC= 3.33D-06 SmlDif= 1.00D-05 NRisDI= 1 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1065882012D-01 NUsed=10 OKEnD=T EnDIS=T InvSVX: RCond= 1.06D-12 Info= 0 Equed=N FErr= 4.84D-06 BErr= 1.03D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.53D-12 Info= 0 Equed=N FErr= 3.19D-06 BErr= 9.55D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.33D-12 Info= 0 Equed=N FErr= 3.32D-06 BErr= 1.30D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.71D-11 Info= 0 Equed=N FErr= 1.06D-07 BErr= 1.10D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 8.66D-08 Info= 0 Equed=N FErr= 3.57D-11 BErr= 5.75D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.20D-07 Info= 0 Equed=N FErr= 4.02D-11 BErr= 9.53D-17 RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300119151819E-01 0.300054497887E-01 0.300129427737E-01 0.300032286929E-01 0.300080884967E-01 Energies = 0.300051221481E-01 0.300030056036E-01 0.300012639166E-01 0.299991446087E-01 0.300024779368E-01 Point number 3 has energy 0.3001294277D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300119151819E-01 0.300054497887E-01 0.300032286929E-01 0.300080884967E-01 0.300051221481E-01 Energies = 0.300030056036E-01 0.300012639166E-01 0.299991446087E-01 0.300024779368E-01 Point number 1 has energy 0.3001191518D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300054497887E-01 0.300032286929E-01 0.300080884967E-01 0.300051221481E-01 0.300030056036E-01 Energies = 0.300012639166E-01 0.299991446087E-01 0.300024779368E-01 Point number 3 has energy 0.3000808850D-01 and has been removed EnCoef did 100 forward-backward iterations IWarn = 2 Energies = 0.300054497887E-01 0.300032286929E-01 0.300051221481E-01 0.300030056036E-01 0.300012639166E-01 Energies = 0.299991446087E-01 0.300024779368E-01 Point number 1 has energy 0.3000544979D-01 and has been removed EnCoef did 12 forward-backward iterations IWarn = 0 DidBck=T Rises=T En-DIIS coefs: 0.08810 0.66325 0.00000 0.00000 0.24865 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06983185 RMS(Int)= 0.00152559 Iteration 2 RMS(Cart)= 0.00239079 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 ITry= 1 IFail=0 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 5.46D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03973 -0.00001 -0.00005 -0.00001 -0.00007 2.03966 R2 2.04025 -0.00000 -0.00008 0.00012 0.00004 2.04029 R3 2.51712 -0.00000 0.00013 -0.00022 -0.00010 2.51702 R4 2.06331 0.00003 0.00019 -0.00011 0.00008 2.06339 R5 2.83630 0.00002 0.00019 -0.00026 -0.00007 2.83623 R6 2.09916 -0.00000 -0.00052 0.00012 -0.00041 2.09876 R7 2.09960 0.00000 0.00033 0.00012 0.00045 2.10005 R8 2.90024 0.00000 0.00017 -0.00024 -0.00007 2.90017 R9 2.09961 0.00000 0.00033 0.00012 0.00045 2.10006 R10 2.09916 -0.00000 -0.00053 0.00012 -0.00041 2.09875 R11 2.83630 0.00002 0.00019 -0.00026 -0.00007 2.83623 R12 2.06331 0.00003 0.00019 -0.00011 0.00008 2.06339 R13 2.51712 -0.00000 0.00013 -0.00022 -0.00010 2.51702 R14 2.03973 -0.00001 -0.00005 -0.00001 -0.00007 2.03966 R15 2.04025 -0.00000 -0.00008 0.00012 0.00005 2.04029 A1 1.96924 0.00002 0.00086 -0.00101 -0.00015 1.96909 A2 2.16427 -0.00002 -0.00046 0.00069 0.00023 2.16450 A3 2.14968 -0.00000 -0.00040 0.00032 -0.00008 2.14960 A4 2.11982 -0.00000 0.00037 -0.00005 0.00032 2.12014 A5 2.14905 -0.00008 -0.00044 0.00099 0.00055 2.14960 A6 2.01431 0.00008 0.00007 -0.00094 -0.00088 2.01344 A7 1.91534 -0.00004 0.00297 0.00052 0.00349 1.91883 A8 1.90889 -0.00004 -0.00334 0.00003 -0.00330 1.90559 A9 1.97714 0.00011 -0.00010 -0.00086 -0.00096 1.97618 A10 1.83490 0.00002 0.00089 -0.00064 0.00025 1.83515 A11 1.91630 -0.00003 -0.00042 0.00033 -0.00009 1.91621 A12 1.90584 -0.00002 0.00002 0.00064 0.00066 1.90650 A13 1.90584 -0.00002 0.00002 0.00064 0.00066 1.90650 A14 1.91629 -0.00003 -0.00042 0.00033 -0.00009 1.91620 A15 1.97714 0.00011 -0.00010 -0.00087 -0.00097 1.97618 A16 1.83490 0.00002 0.00089 -0.00064 0.00025 1.83515 A17 1.90885 -0.00004 -0.00334 0.00003 -0.00331 1.90554 A18 1.91538 -0.00004 0.00298 0.00052 0.00350 1.91887 A19 2.01431 0.00009 0.00006 -0.00095 -0.00088 2.01343 A20 2.14905 -0.00008 -0.00044 0.00100 0.00056 2.14961 A21 2.11982 -0.00000 0.00037 -0.00005 0.00032 2.12014 A22 2.16427 -0.00002 -0.00046 0.00069 0.00023 2.16450 A23 2.14968 -0.00000 -0.00040 0.00032 -0.00008 2.14960 A24 1.96924 0.00002 0.00086 -0.00101 -0.00015 1.96909 D1 -3.14031 0.00001 0.00109 0.00014 0.00123 -3.13908 D2 0.00210 0.00001 0.00396 -0.00030 0.00365 0.00575 D3 0.00162 -0.00001 0.00083 -0.00008 0.00075 0.00237 D4 -3.13917 -0.00001 0.00370 -0.00052 0.00318 -3.13599 D5 -0.97266 0.00002 0.08370 0.01459 0.09829 -0.87438 D6 1.03175 -0.00001 0.08454 0.01413 0.09867 1.13042 D7 -3.12118 0.00001 0.08208 0.01439 0.09647 -3.02472 D8 2.16970 0.00001 0.08640 0.01417 0.10058 2.27027 D9 -2.10908 -0.00002 0.08725 0.01371 0.10096 -2.00812 D10 0.02117 0.00000 0.08479 0.01397 0.09876 0.11993 D11 -2.98356 -0.00000 -0.03331 0.00124 -0.03207 -3.01563 D12 -0.98032 -0.00002 -0.03246 0.00102 -0.03145 -1.01177 D13 1.16772 -0.00001 -0.02897 0.00132 -0.02765 1.14007 D14 1.15163 -0.00001 -0.03680 0.00093 -0.03586 1.11577 D15 -3.12831 -0.00002 -0.03595 0.00071 -0.03524 3.11963 D16 -0.98028 -0.00002 -0.03246 0.00102 -0.03144 -1.01172 D17 -0.85161 0.00000 -0.03765 0.00116 -0.03649 -0.88810 D18 1.15163 -0.00001 -0.03680 0.00093 -0.03586 1.11577 D19 -2.98352 -0.00000 -0.03330 0.00124 -0.03206 -3.01558 D20 0.02219 0.00000 0.08491 0.01407 0.09898 0.12117 D21 -3.12020 0.00001 0.08219 0.01449 0.09669 -3.02352 D22 -2.10804 -0.00002 0.08737 0.01382 0.10119 -2.00685 D23 1.03275 -0.00001 0.08465 0.01424 0.09889 1.13164 D24 2.17073 0.00001 0.08653 0.01428 0.10080 2.27153 D25 -0.97166 0.00002 0.08381 0.01470 0.09851 -0.87316 D26 0.00214 0.00001 0.00397 -0.00031 0.00366 0.00580 D27 -3.13912 -0.00001 0.00371 -0.00053 0.00318 -3.13594 D28 -3.14030 0.00001 0.00109 0.00014 0.00123 -3.13907 D29 0.00162 -0.00001 0.00083 -0.00008 0.00075 0.00237 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.179535 0.001800 NO RMS Displacement 0.070184 0.001200 NO Predicted change in Energy=-2.851686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:10 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770385 -0.577437 -0.024877 2 1 0 -3.335302 0.008667 -0.733629 3 1 0 -3.331923 -1.409773 0.372100 4 6 0 -1.514234 -0.311025 0.328959 5 1 0 -0.980513 -0.934143 1.049448 6 6 0 -0.735973 0.850078 -0.217629 7 1 0 -0.800816 0.861246 -1.326292 8 1 0 -1.214801 1.797625 0.110803 9 6 0 0.735950 0.850352 0.216832 10 1 0 1.214584 1.797824 -0.112105 11 1 0 0.800775 0.862131 1.325488 12 6 0 1.514474 -0.310841 -0.329189 13 1 0 0.981297 -0.933721 -1.050286 14 6 0 2.770239 -0.577574 0.025768 15 1 0 3.334614 0.008281 0.735158 16 1 0 3.331978 -1.409952 -0.370838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079342 0.000000 3 H 1.079676 1.798505 0.000000 4 C 1.331949 2.132507 2.124406 0.000000 5 H 2.117794 3.100530 2.492820 1.091897 0.000000 6 C 2.492746 2.780421 3.491942 1.500869 2.201983 7 H 2.764541 2.738934 3.801126 2.150126 2.983262 8 H 2.842388 2.899994 3.851997 2.140947 2.898017 9 C 3.793598 4.264611 4.656164 2.534699 2.612263 10 H 4.639983 4.928371 5.585146 3.476813 3.692059 11 H 4.080321 4.698457 4.811412 2.780042 2.544757 12 C 4.303916 4.877088 5.018667 3.099392 2.917894 13 H 3.905575 4.429604 4.566582 2.918517 2.873601 14 C 5.540855 6.180453 6.168377 4.303450 3.904254 15 H 6.179946 6.829724 6.825350 4.876298 4.428009 16 H 6.168598 6.826179 6.705187 5.018280 4.565215 6 7 8 9 10 6 C 0.000000 7 H 1.110614 0.000000 8 H 1.111301 1.764491 0.000000 9 C 1.534703 2.177844 2.171174 0.000000 10 H 2.171182 2.532442 2.439589 1.111303 0.000000 11 H 2.177831 3.097908 2.532420 1.110612 1.764493 12 C 2.534697 2.780030 3.476803 1.500868 2.140917 13 H 2.612330 2.544408 3.692048 2.201976 2.897576 14 C 3.793541 4.080527 4.639972 2.492751 2.842814 15 H 4.264517 4.698820 4.928361 2.780431 2.900836 16 H 4.656118 4.811571 5.585134 3.491946 3.852289 11 12 13 14 15 11 H 0.000000 12 C 2.150159 0.000000 13 H 2.983618 1.091896 0.000000 14 C 2.764202 1.331949 2.117793 0.000000 15 H 2.738228 2.132507 3.100529 1.079342 0.000000 16 H 3.800904 2.124406 2.492819 1.079676 1.798505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.27D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770189 -0.581555 -0.041753 2 1 0 -3.330860 0.004939 -0.753548 3 1 0 -3.334085 -1.414114 0.351395 4 6 0 -1.516180 -0.315333 0.319740 5 1 0 -0.986774 -0.938849 1.043063 6 6 0 -0.734671 0.846075 -0.221538 7 1 0 -0.792880 0.857858 -1.330563 8 1 0 -1.215463 1.793438 0.104548 9 6 0 0.734626 0.846115 0.221722 10 1 0 1.215212 1.793772 -0.103821 11 1 0 0.792816 0.857280 1.330752 12 6 0 1.516412 -0.314771 -0.320276 13 1 0 0.987563 -0.937254 -1.044895 14 6 0 2.770032 -0.581696 0.042041 15 1 0 3.330149 0.003769 0.755119 16 1 0 3.334141 -1.413851 -0.351660 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6649297 1.6088074 1.4659757 Leave Link 202 at Thu Oct 1 10:37:10 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= 101.904084039 ECS= 2.824651097 EG= 0.286617155 EHC= 0.000480933 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.015833224 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0147767611 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 10:37:10 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 10:37:11 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 10:37:11 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_gauche4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000039 -0.000861 -0.000001 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:11 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= 0.393422465235176E-01 DIIS: error= 5.53D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.393422465235176E-01 IErMin= 1 ErrMin= 5.53D-03 ErrMax= 5.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.45D-01 WtEn= 5.53D-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=2.51D-03 MaxDP=1.56D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.324640498839699E-01 Delta-E= -0.006878196640 Rises=F Damp=F DIIS: error= 2.59D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.324640498839699E-01 IErMin= 2 ErrMin= 2.59D-03 ErrMax= 2.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-04 BMatP= 1.52D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.59D-02 Coeff-Com: -0.846D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.824D+00 0.182D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.37D-03 MaxDP=1.43D-02 DE=-6.88D-03 OVMax= 2.02D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300723598891182E-01 Delta-E= -0.002391689995 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300723598891182E-01 IErMin= 3 ErrMin= 4.62D-04 ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-06 BMatP= 3.58D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 Coeff-Com: 0.487D+00-0.116D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.485D+00-0.115D+01 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.50D-04 MaxDP=3.18D-03 DE=-2.39D-03 OVMax= 4.21D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300011479625937E-01 Delta-E= -0.000071211927 Rises=F Damp=F DIIS: error= 5.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300011479625937E-01 IErMin= 4 ErrMin= 5.22D-05 ErrMax= 5.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-07 BMatP= 9.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D+00 0.580D+00-0.914D+00 0.158D+01 Coeff: -0.242D+00 0.580D+00-0.914D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.55D-05 MaxDP=4.60D-04 DE=-7.12D-05 OVMax= 8.13D-04 Cycle 5 Pass 1 IDiag 3: E= 0.299993377240071E-01 Delta-E= -0.000001810239 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299993377240071E-01 IErMin= 5 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 2.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.850D-01-0.204D+00 0.329D+00-0.712D+00 0.150D+01 Coeff: 0.850D-01-0.204D+00 0.329D+00-0.712D+00 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.04D-04 DE=-1.81D-06 OVMax= 2.19D-04 Cycle 6 Pass 1 IDiag 3: E= 0.299992211062658E-01 Delta-E= -0.000000116618 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299992211062658E-01 IErMin= 6 ErrMin= 4.09D-06 ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-01 0.413D-01-0.675D-01 0.165D+00-0.558D+00 0.144D+01 Coeff: -0.172D-01 0.413D-01-0.675D-01 0.165D+00-0.558D+00 0.144D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.61D-06 MaxDP=3.04D-05 DE=-1.17D-07 OVMax= 5.58D-05 Cycle 7 Pass 1 IDiag 3: E= 0.299992128031192E-01 Delta-E= -0.000000008303 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299992128031192E-01 IErMin= 7 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-11 BMatP= 1.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-02-0.303D-02 0.544D-02-0.212D-01 0.134D+00-0.611D+00 Coeff-Com: 0.149D+01 Coeff: 0.125D-02-0.303D-02 0.544D-02-0.212D-01 0.134D+00-0.611D+00 Coeff: 0.149D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=7.78D-06 DE=-8.30D-09 OVMax= 1.13D-05 Cycle 8 Pass 1 IDiag 3: E= 0.299992123196375E-01 Delta-E= -0.000000000483 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299992123196375E-01 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 7.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-04 0.620D-04-0.287D-03 0.360D-02-0.325D-01 0.172D+00 Coeff-Com: -0.525D+00 0.138D+01 Coeff: -0.208D-04 0.620D-04-0.287D-03 0.360D-02-0.325D-01 0.172D+00 Coeff: -0.525D+00 0.138D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=9.24D-07 DE=-4.83D-10 OVMax= 1.34D-06 Cycle 9 Pass 1 IDiag 3: E= 0.299992123079278E-01 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 4.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.299992123079278E-01 IErMin= 9 ErrMin= 4.20D-08 ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 2.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-04 0.187D-03-0.201D-03-0.105D-02 0.140D-01-0.809D-01 Coeff-Com: 0.264D+00-0.856D+00 0.166D+01 Coeff: -0.807D-04 0.187D-03-0.201D-03-0.105D-02 0.140D-01-0.809D-01 Coeff: 0.264D+00-0.856D+00 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.97D-08 MaxDP=3.88D-07 DE=-1.17D-11 OVMax= 3.65D-07 Cycle 10 Pass 1 IDiag 3: E= 0.299992123067057E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.299992123067057E-01 IErMin=10 ErrMin= 1.39D-08 ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-14 BMatP= 1.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.236D-04-0.158D-04 0.847D-03-0.840D-02 0.461D-01 Coeff-Com: -0.148D+00 0.484D+00-0.114D+01 0.176D+01 Coeff: 0.113D-04-0.236D-04-0.158D-04 0.847D-03-0.840D-02 0.461D-01 Coeff: -0.148D+00 0.484D+00-0.114D+01 0.176D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=1.74D-07 DE=-1.22D-12 OVMax= 1.61D-07 Cycle 11 Pass 1 IDiag 3: E= 0.299992123065067E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.32D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.299992123065067E-01 IErMin=11 ErrMin= 3.32D-09 ErrMax= 3.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-15 BMatP= 1.61D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-05 0.670D-05 0.155D-04-0.430D-03 0.414D-02-0.226D-01 Coeff-Com: 0.728D-01-0.242D+00 0.607D+00-0.117D+01 0.175D+01 Coeff: -0.351D-05 0.670D-05 0.155D-04-0.430D-03 0.414D-02-0.226D-01 Coeff: 0.728D-01-0.242D+00 0.607D+00-0.117D+01 0.175D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.58D-09 MaxDP=5.42D-08 DE=-1.99D-13 OVMax= 5.61D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299992123065E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0006 KE=-5.060047010921D+01 PE=-2.023462122305D+02 EE= 1.159619047909D+02 Leave Link 502 at Thu Oct 1 10:37:11 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 10:37:11 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 10:37:11 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 10:37:11 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.43985897D-05 2.47494212D-01-5.91869974D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062988 0.000006216 -0.000016224 2 1 0.000022004 0.000010919 -0.000010342 3 1 0.000011906 0.000009719 0.000013561 4 6 0.000041058 -0.000041432 0.000013236 5 1 -0.000017037 -0.000037318 0.000029117 6 6 -0.000030061 0.000065734 -0.000037582 7 1 0.000012495 0.000016497 0.000018816 8 1 -0.000003369 -0.000030285 0.000019197 9 6 0.000029883 0.000065538 0.000038023 10 1 0.000003460 -0.000030422 -0.000019418 11 1 -0.000012564 0.000016747 -0.000018846 12 6 -0.000041084 -0.000041573 -0.000013280 13 1 0.000017210 -0.000037165 -0.000029351 14 6 0.000062974 0.000006137 0.000016368 15 1 -0.000022027 0.000010891 0.000010373 16 1 -0.000011860 0.000009800 -0.000013645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065734 RMS 0.000029049 Leave Link 716 at Thu Oct 1 10:37:11 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 0.000089961 RMS 0.000030576 Search for a local minimum. Step number 29 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30576D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 24 25 26 27 28 29 DE= -3.27D-06 DEPred=-2.85D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 9.1743D-01 1.0726D+00 Trust test= 1.15D+00 RLast= 3.58D-01 DXMaxT set to 9.17D-01 ITU= 1 -1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00141 0.00635 0.01590 0.01731 Eigenvalues --- 0.02655 0.02814 0.03195 0.03195 0.03432 Eigenvalues --- 0.03903 0.03978 0.05310 0.08120 0.09501 Eigenvalues --- 0.11270 0.12094 0.12938 0.12963 0.15914 Eigenvalues --- 0.16000 0.16000 0.16000 0.17569 0.21508 Eigenvalues --- 0.21895 0.22000 0.31363 0.32098 0.33033 Eigenvalues --- 0.35371 0.35372 0.35442 0.36178 0.36521 Eigenvalues --- 0.36633 0.36692 0.36800 0.36985 0.40764 Eigenvalues --- 0.62837 0.82992 Eigenvalue 1 is 1.80D-05 Eigenvector: D22 D9 D24 D8 D20 1 0.28623 0.28566 0.28433 0.28376 0.27820 D10 D23 D6 D25 D5 1 0.27764 0.27597 0.27541 0.27406 0.27351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.08892008D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -3.27D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6089576094D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.48D-13 Info= 0 Equed=N FErr= 7.89D-06 BErr= 9.74D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.17D-12 Info= 0 Equed=N FErr= 2.67D-06 BErr= 6.04D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.14D-11 Info= 0 Equed=N FErr= 4.39D-07 BErr= 7.91D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.15D-08 Info= 0 Equed=N FErr= 1.86D-10 BErr= 2.14D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.08D-08 Info= 0 Equed=N FErr= 1.27D-10 BErr= 8.25D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 8.12D-08 Info= 0 Equed=N FErr= 5.03D-11 BErr= 6.54D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.90D-07 Info= 0 Equed=N FErr= 8.65D-12 BErr= 5.86D-17 RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24983 0.62042 0.72149 -0.59174 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00559588 RMS(Int)= 0.00000841 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 ITry= 1 IFail=0 DXMaxC= 1.31D-02 DCOld= 1.00D+10 DXMaxT= 9.17D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 0.00000 0.00002 0.00000 0.00002 2.03968 R2 2.04029 -0.00001 -0.00007 0.00001 -0.00006 2.04023 R3 2.51702 0.00003 0.00007 0.00002 0.00008 2.51710 R4 2.06339 0.00003 -0.00006 0.00002 -0.00004 2.06335 R5 2.83623 0.00005 0.00012 0.00005 0.00017 2.83640 R6 2.09876 -0.00002 -0.00013 -0.00001 -0.00014 2.09862 R7 2.10005 -0.00002 -0.00000 0.00000 -0.00000 2.10005 R8 2.90017 0.00002 -0.00003 -0.00002 -0.00005 2.90012 R9 2.10006 -0.00002 -0.00000 0.00000 -0.00000 2.10006 R10 2.09875 -0.00002 -0.00013 -0.00001 -0.00014 2.09862 R11 2.83623 0.00005 0.00012 0.00005 0.00017 2.83640 R12 2.06339 0.00003 -0.00006 0.00002 -0.00004 2.06334 R13 2.51702 0.00003 0.00007 0.00002 0.00008 2.51710 R14 2.03966 0.00000 0.00002 0.00000 0.00002 2.03968 R15 2.04029 -0.00001 -0.00007 0.00001 -0.00006 2.04023 A1 1.96909 0.00003 0.00025 -0.00005 0.00020 1.96928 A2 2.16450 -0.00002 -0.00023 0.00003 -0.00020 2.16430 A3 2.14960 -0.00000 -0.00002 0.00002 0.00001 2.14960 A4 2.12014 0.00001 0.00017 -0.00010 0.00007 2.12022 A5 2.14960 -0.00009 -0.00045 -0.00012 -0.00058 2.14902 A6 2.01344 0.00008 0.00028 0.00022 0.00050 2.01394 A7 1.91883 -0.00001 0.00053 -0.00008 0.00045 1.91928 A8 1.90559 -0.00004 -0.00064 -0.00006 -0.00070 1.90488 A9 1.97618 0.00007 -0.00007 0.00033 0.00026 1.97644 A10 1.83515 0.00001 0.00018 -0.00005 0.00012 1.83527 A11 1.91621 -0.00003 -0.00006 -0.00004 -0.00010 1.91611 A12 1.90650 -0.00001 0.00007 -0.00012 -0.00005 1.90644 A13 1.90650 -0.00001 0.00007 -0.00012 -0.00005 1.90645 A14 1.91620 -0.00003 -0.00006 -0.00004 -0.00010 1.91610 A15 1.97618 0.00007 -0.00007 0.00033 0.00026 1.97644 A16 1.83515 0.00001 0.00018 -0.00005 0.00012 1.83528 A17 1.90554 -0.00004 -0.00064 -0.00007 -0.00070 1.90484 A18 1.91887 -0.00001 0.00053 -0.00008 0.00045 1.91933 A19 2.01343 0.00008 0.00028 0.00022 0.00050 2.01393 A20 2.14961 -0.00009 -0.00045 -0.00012 -0.00058 2.14903 A21 2.12014 0.00001 0.00017 -0.00010 0.00007 2.12022 A22 2.16450 -0.00002 -0.00023 0.00003 -0.00020 2.16430 A23 2.14960 -0.00000 -0.00002 0.00002 0.00001 2.14960 A24 1.96909 0.00003 0.00025 -0.00005 0.00020 1.96928 D1 -3.13908 0.00000 0.00064 -0.00056 0.00008 -3.13900 D2 0.00575 0.00001 0.00115 -0.00012 0.00103 0.00678 D3 0.00237 0.00000 0.00030 -0.00002 0.00028 0.00265 D4 -3.13599 0.00002 0.00081 0.00042 0.00123 -3.13476 D5 -0.87438 -0.00000 0.00795 -0.00009 0.00786 -0.86652 D6 1.13042 -0.00001 0.00809 -0.00024 0.00786 1.13828 D7 -3.02472 -0.00001 0.00768 -0.00022 0.00746 -3.01726 D8 2.27027 0.00001 0.00844 0.00031 0.00875 2.27902 D9 -2.00812 0.00000 0.00858 0.00017 0.00875 -1.99936 D10 0.11993 0.00000 0.00817 0.00019 0.00836 0.12829 D11 -3.01563 0.00000 -0.00599 0.00013 -0.00586 -3.02149 D12 -1.01177 -0.00001 -0.00577 -0.00003 -0.00580 -1.01757 D13 1.14007 0.00001 -0.00517 0.00007 -0.00510 1.13497 D14 1.11577 -0.00002 -0.00658 0.00002 -0.00656 1.10921 D15 3.11963 -0.00002 -0.00636 -0.00013 -0.00650 3.11314 D16 -1.01172 -0.00001 -0.00577 -0.00003 -0.00580 -1.01751 D17 -0.88810 -0.00001 -0.00680 0.00018 -0.00662 -0.89472 D18 1.11577 -0.00002 -0.00658 0.00002 -0.00656 1.10921 D19 -3.01558 0.00000 -0.00599 0.00013 -0.00586 -3.02144 D20 0.12117 0.00000 0.00812 0.00019 0.00832 0.12949 D21 -3.02352 -0.00001 0.00764 -0.00022 0.00742 -3.01610 D22 -2.00685 0.00000 0.00854 0.00018 0.00871 -1.99814 D23 1.13164 -0.00001 0.00805 -0.00023 0.00782 1.13946 D24 2.27153 0.00001 0.00840 0.00032 0.00871 2.28025 D25 -0.87316 -0.00000 0.00791 -0.00009 0.00782 -0.86534 D26 0.00580 0.00001 0.00116 -0.00012 0.00103 0.00684 D27 -3.13594 0.00002 0.00081 0.00042 0.00123 -3.13471 D28 -3.13907 0.00000 0.00064 -0.00056 0.00008 -3.13899 D29 0.00237 0.00000 0.00030 -0.00002 0.00028 0.00266 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.013128 0.001800 NO RMS Displacement 0.005594 0.001200 NO Predicted change in Energy=-5.454327D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767063 -0.580771 -0.026491 2 1 0 -3.330985 0.002534 -0.738352 3 1 0 -3.327841 -1.413541 0.370564 4 6 0 -1.512697 -0.310435 0.330848 5 1 0 -0.979669 -0.930656 1.054312 6 6 0 -0.736656 0.852499 -0.215251 7 1 0 -0.804963 0.867060 -1.323595 8 1 0 -1.215248 1.798567 0.117750 9 6 0 0.736634 0.852766 0.214466 10 1 0 1.215040 1.798753 -0.119041 11 1 0 0.804922 0.867939 1.322801 12 6 0 1.512929 -0.310264 -0.331065 13 1 0 0.980435 -0.930267 -1.055107 14 6 0 2.766919 -0.580903 0.027363 15 1 0 3.330310 0.002174 0.739832 16 1 0 3.327895 -1.413716 -0.369322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079352 0.000000 3 H 1.079643 1.798603 0.000000 4 C 1.331994 2.132443 2.124422 0.000000 5 H 2.117860 3.100512 2.492910 1.091876 0.000000 6 C 2.492478 2.779680 3.491755 1.500959 2.202382 7 H 2.761980 2.733259 3.799504 2.150480 2.986092 8 H 2.844326 2.904306 3.852869 2.140508 2.895048 9 C 3.793281 4.263365 4.656229 2.534969 2.613739 10 H 4.639811 4.927098 5.585366 3.477301 3.693668 11 H 4.083923 4.701383 4.815769 2.782784 2.547900 12 C 4.299334 4.871061 5.014236 3.097183 2.918424 13 H 3.901787 4.422532 4.563697 2.919036 2.879523 14 C 5.534244 6.173423 6.160939 4.298880 3.900497 15 H 6.172928 6.823334 6.817007 4.870288 4.420972 16 H 6.161157 6.817818 6.696735 5.013861 4.562367 6 7 8 9 10 6 C 0.000000 7 H 1.110542 0.000000 8 H 1.111300 1.764516 0.000000 9 C 1.534679 2.177696 2.171115 0.000000 10 H 2.171122 2.529706 2.441797 1.111302 0.000000 11 H 2.177683 3.097602 2.529684 1.110540 1.764517 12 C 2.534968 2.782774 3.477292 1.500958 2.140478 13 H 2.613811 2.547570 3.693664 2.202376 2.894617 14 C 3.793223 4.084119 4.639796 2.492483 2.844737 15 H 4.263267 4.701727 4.927080 2.779689 2.905120 16 H 4.656183 4.815921 5.585352 3.491759 3.853148 11 12 13 14 15 11 H 0.000000 12 C 2.150514 0.000000 13 H 2.986435 1.091875 0.000000 14 C 2.761655 1.331994 2.117858 0.000000 15 H 2.732579 2.132443 3.100511 1.079352 0.000000 16 H 3.799293 2.124423 2.492909 1.079643 1.798603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.93D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766863 -0.584816 -0.042967 2 1 0 -3.326618 -0.001126 -0.757795 3 1 0 -3.329947 -1.417805 0.350347 4 6 0 -1.514610 -0.314669 0.321847 5 1 0 -0.985816 -0.935283 1.048076 6 6 0 -0.735398 0.848565 -0.219072 7 1 0 -0.797223 0.863730 -1.327788 8 1 0 -1.215936 1.794450 0.111642 9 6 0 0.735355 0.848604 0.219253 10 1 0 1.215696 1.794775 -0.110936 11 1 0 0.797161 0.863173 1.327976 12 6 0 1.514835 -0.314125 -0.322365 13 1 0 0.986587 -0.933735 -1.049846 14 6 0 2.766710 -0.584954 0.043241 15 1 0 3.325921 -0.002263 0.759310 16 1 0 3.330002 -1.417547 -0.350611 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6194905 1.6118925 1.4677311 Leave Link 202 at Thu Oct 1 10:37:11 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.913395828 ECS= 2.824606147 EG= 0.286600578 EHC= 0.000480938 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.025083492 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0240270292 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 10:37:11 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 10:37:12 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 10:37:12 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_gauche4.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000003 -0.000088 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 10:37:12 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= 0.300510780971024E-01 DIIS: error= 3.93D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.300510780971024E-01 IErMin= 1 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-06 BMatP= 9.05D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.88D-04 MaxDP=9.76D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300117105146853E-01 Delta-E= -0.000039367582 Rises=F Damp=F DIIS: error= 1.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300117105146853E-01 IErMin= 2 ErrMin= 1.88D-04 ErrMax= 1.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 9.05D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: -0.814D+00 0.181D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.812D+00 0.181D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.71D-04 MaxDP=9.33D-04 DE=-3.94D-05 OVMax= 1.36D-03 Cycle 3 Pass 1 IDiag 3: E= 0.299990525280407E-01 Delta-E= -0.000012657987 Rises=F Damp=F DIIS: error= 3.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.299990525280407E-01 IErMin= 3 ErrMin= 3.14D-05 ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-08 BMatP= 2.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D+00-0.105D+01 0.161D+01 Coeff: 0.442D+00-0.105D+01 0.161D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=1.84D-04 DE=-1.27D-05 OVMax= 2.58D-04 Cycle 4 Pass 1 IDiag 3: E= 0.299987491406739E-01 Delta-E= -0.000000303387 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299987491406739E-01 IErMin= 4 ErrMin= 4.85D-06 ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 4.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D+00 0.546D+00-0.933D+00 0.161D+01 Coeff: -0.228D+00 0.546D+00-0.933D+00 0.161D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.27D-06 MaxDP=3.98D-05 DE=-3.03D-07 OVMax= 5.61D-05 Cycle 5 Pass 1 IDiag 3: E= 0.299987378868138E-01 Delta-E= -0.000000011254 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299987378868138E-01 IErMin= 5 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-11 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00-0.240D+00 0.417D+00-0.841D+00 0.156D+01 Coeff: 0.100D+00-0.240D+00 0.417D+00-0.841D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=8.55D-06 DE=-1.13D-08 OVMax= 1.42D-05 Cycle 6 Pass 1 IDiag 3: E= 0.299987373573742E-01 Delta-E= -0.000000000529 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299987373573742E-01 IErMin= 6 ErrMin= 2.83D-07 ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-12 BMatP= 7.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-01 0.107D+00-0.185D+00 0.384D+00-0.845D+00 0.158D+01 Coeff: -0.445D-01 0.107D+00-0.185D+00 0.384D+00-0.845D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=2.01D-06 DE=-5.29D-10 OVMax= 3.22D-06 Cycle 7 Pass 1 IDiag 3: E= 0.299987373263946E-01 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 6.16D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299987373263946E-01 IErMin= 7 ErrMin= 6.16D-08 ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 3.99D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-01-0.385D-01 0.668D-01-0.140D+00 0.327D+00-0.810D+00 Coeff-Com: 0.158D+01 Coeff: 0.160D-01-0.385D-01 0.668D-01-0.140D+00 0.327D+00-0.810D+00 Coeff: 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.20D-08 MaxDP=5.41D-07 DE=-3.10D-11 OVMax= 7.04D-07 Cycle 8 Pass 1 IDiag 3: E= 0.299987373248030E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.05D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299987373248030E-01 IErMin= 8 ErrMin= 1.05D-08 ErrMax= 1.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-15 BMatP= 2.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-02 0.104D-01-0.181D-01 0.379D-01-0.898D-01 0.231D+00 Coeff-Com: -0.531D+00 0.136D+01 Coeff: -0.433D-02 0.104D-01-0.181D-01 0.379D-01-0.898D-01 0.231D+00 Coeff: -0.531D+00 0.136D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.37D-09 MaxDP=5.85D-08 DE=-1.59D-12 OVMax= 7.73D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299987373248E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 1.0006 KE=-5.060027195004D+01 PE=-2.023653766012D+02 EE= 1.159716202593D+02 Leave Link 502 at Thu Oct 1 10:37:12 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 10:37:12 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 10:37:12 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 10:37:12 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.46292827D-05 2.49335885D-01-5.77857307D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011879 0.000011426 0.000007063 2 1 0.000008298 -0.000001747 -0.000004190 3 1 0.000006776 -0.000007520 -0.000000607 4 6 -0.000010666 0.000018564 -0.000015751 5 1 0.000012099 -0.000009221 0.000007566 6 6 -0.000015042 -0.000008589 -0.000004095 7 1 0.000006109 -0.000002748 0.000003091 8 1 -0.000000318 -0.000000247 0.000010207 9 6 0.000014993 -0.000008597 0.000004267 10 1 0.000000301 -0.000000312 -0.000010342 11 1 -0.000006065 -0.000002607 -0.000003084 12 6 0.000010737 0.000018615 0.000015801 13 1 -0.000012065 -0.000009078 -0.000007737 14 6 0.000011795 0.000011372 -0.000007009 15 1 -0.000008303 -0.000001779 0.000004217 16 1 -0.000006770 -0.000007531 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018615 RMS 0.000009096 Leave Link 716 at Thu Oct 1 10:37:12 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 0.000016169 RMS 0.000005275 Search for a local minimum. Step number 30 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52752D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 24 25 26 27 28 29 30 DE= -4.75D-07 DEPred=-5.45D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 3.38D-02 DXMaxT set to 9.17D-01 ITU= 0 1 -1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00151 0.00635 0.01730 0.01735 Eigenvalues --- 0.02666 0.03051 0.03195 0.03195 0.03801 Eigenvalues --- 0.03901 0.04260 0.05310 0.09005 0.09503 Eigenvalues --- 0.11629 0.12670 0.12939 0.14577 0.15892 Eigenvalues --- 0.16000 0.16000 0.16000 0.18115 0.21202 Eigenvalues --- 0.21896 0.22000 0.31363 0.32125 0.33049 Eigenvalues --- 0.35371 0.35384 0.35442 0.36120 0.36521 Eigenvalues --- 0.36633 0.36687 0.36800 0.36961 0.40836 Eigenvalues --- 0.62837 0.83031 Eigenvalue 1 is 2.35D-05 Eigenvector: D22 D9 D24 D8 D20 1 0.28577 0.28510 0.28367 0.28301 0.27853 D23 D10 D6 D25 D5 1 0.27828 0.27787 0.27762 0.27619 0.27553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.65953471D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -4.75D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3648669228D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.90D-12 Info= 0 Equed=N FErr= 2.92D-06 BErr= 8.47D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.12D-12 Info= 0 Equed=N FErr= 2.62D-06 BErr= 1.34D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.01D-09 Info= 0 Equed=N FErr= 3.89D-10 BErr= 8.56D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.98D-08 Info= 0 Equed=N FErr= 1.07D-10 BErr= 8.54D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 5.72D-08 Info= 0 Equed=N FErr= 5.18D-11 BErr= 5.95D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 9.91D-08 Info= 0 Equed=N FErr= 1.83D-11 BErr= 9.15D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 4.50D-07 Info= 0 Equed=N FErr= 1.16D-12 BErr= 6.25D-17 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88939 0.29927 -0.33642 0.14777 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02653060 RMS(Int)= 0.00020951 Iteration 2 RMS(Cart)= 0.00033139 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000080 ITry= 1 IFail=0 DXMaxC= 6.75D-02 DCOld= 1.00D+10 DXMaxT= 9.17D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03968 -0.00000 -0.00002 -0.00001 -0.00003 2.03965 R2 2.04023 0.00000 0.00000 0.00001 0.00001 2.04024 R3 2.51710 -0.00000 -0.00002 -0.00000 -0.00002 2.51708 R4 2.06335 0.00002 0.00002 0.00006 0.00008 2.06343 R5 2.83640 -0.00001 -0.00000 -0.00001 -0.00002 2.83639 R6 2.09862 -0.00000 -0.00017 -0.00005 -0.00022 2.09840 R7 2.10005 0.00000 0.00016 -0.00002 0.00014 2.10020 R8 2.90012 0.00000 -0.00004 0.00012 0.00008 2.90021 R9 2.10006 0.00000 0.00016 -0.00002 0.00014 2.10020 R10 2.09862 -0.00000 -0.00017 -0.00005 -0.00022 2.09839 R11 2.83640 -0.00001 -0.00000 -0.00001 -0.00002 2.83638 R12 2.06334 0.00002 0.00002 0.00006 0.00008 2.06343 R13 2.51710 -0.00000 -0.00002 -0.00000 -0.00002 2.51708 R14 2.03968 -0.00000 -0.00002 -0.00001 -0.00003 2.03965 R15 2.04023 0.00000 0.00000 0.00001 0.00001 2.04024 A1 1.96928 0.00001 0.00000 0.00013 0.00013 1.96942 A2 2.16430 -0.00000 0.00003 -0.00005 -0.00002 2.16428 A3 2.14960 -0.00001 -0.00003 -0.00009 -0.00012 2.14949 A4 2.12022 0.00000 0.00015 0.00003 0.00018 2.12039 A5 2.14902 0.00000 0.00007 0.00016 0.00023 2.14926 A6 2.01394 -0.00001 -0.00022 -0.00019 -0.00041 2.01352 A7 1.91928 0.00000 0.00133 0.00013 0.00146 1.92074 A8 1.90488 -0.00000 -0.00132 0.00001 -0.00131 1.90357 A9 1.97644 0.00000 -0.00031 -0.00017 -0.00048 1.97595 A10 1.83527 0.00000 0.00013 0.00017 0.00030 1.83557 A11 1.91611 -0.00000 -0.00006 -0.00003 -0.00009 1.91603 A12 1.90644 -0.00000 0.00025 -0.00009 0.00016 1.90661 A13 1.90645 -0.00000 0.00025 -0.00008 0.00016 1.90661 A14 1.91610 -0.00000 -0.00006 -0.00003 -0.00009 1.91601 A15 1.97644 0.00000 -0.00031 -0.00017 -0.00049 1.97595 A16 1.83528 0.00000 0.00013 0.00017 0.00030 1.83558 A17 1.90484 -0.00000 -0.00133 0.00001 -0.00132 1.90352 A18 1.91933 0.00000 0.00133 0.00013 0.00147 1.92080 A19 2.01393 -0.00001 -0.00022 -0.00019 -0.00041 2.01351 A20 2.14903 0.00000 0.00007 0.00016 0.00024 2.14927 A21 2.12022 0.00000 0.00015 0.00003 0.00018 2.12039 A22 2.16430 -0.00000 0.00003 -0.00004 -0.00002 2.16428 A23 2.14960 -0.00001 -0.00003 -0.00009 -0.00012 2.14949 A24 1.96928 0.00001 0.00000 0.00013 0.00013 1.96942 D1 -3.13900 0.00001 0.00057 0.00002 0.00059 -3.13841 D2 0.00678 0.00000 0.00154 0.00013 0.00167 0.00845 D3 0.00265 -0.00000 0.00032 -0.00004 0.00028 0.00293 D4 -3.13476 -0.00001 0.00130 0.00007 0.00136 -3.13340 D5 -0.86652 -0.00000 0.03673 -0.00017 0.03656 -0.82996 D6 1.13828 0.00000 0.03688 0.00011 0.03698 1.17526 D7 -3.01726 0.00000 0.03603 -0.00011 0.03592 -2.98134 D8 2.27902 -0.00000 0.03765 -0.00007 0.03758 2.31660 D9 -1.99936 0.00000 0.03780 0.00021 0.03800 -1.96136 D10 0.12829 -0.00000 0.03695 -0.00001 0.03693 0.16522 D11 -3.02149 -0.00000 -0.01296 -0.00003 -0.01299 -3.03448 D12 -1.01757 -0.00000 -0.01270 0.00011 -0.01258 -1.03015 D13 1.13497 -0.00000 -0.01123 0.00014 -0.01109 1.12388 D14 1.10921 -0.00000 -0.01443 -0.00006 -0.01448 1.09473 D15 3.11314 0.00000 -0.01416 0.00008 -0.01408 3.09906 D16 -1.01751 -0.00000 -0.01269 0.00011 -0.01258 -1.03009 D17 -0.89472 -0.00000 -0.01469 -0.00019 -0.01488 -0.90960 D18 1.10921 -0.00000 -0.01443 -0.00005 -0.01448 1.09473 D19 -3.02144 -0.00000 -0.01295 -0.00003 -0.01298 -3.03442 D20 0.12949 -0.00000 0.03702 0.00001 0.03703 0.16652 D21 -3.01610 0.00000 0.03610 -0.00009 0.03601 -2.98009 D22 -1.99814 0.00000 0.03787 0.00023 0.03810 -1.96003 D23 1.13946 0.00000 0.03695 0.00013 0.03708 1.17654 D24 2.28025 -0.00000 0.03772 -0.00005 0.03767 2.31792 D25 -0.86534 -0.00000 0.03680 -0.00015 0.03665 -0.82869 D26 0.00684 0.00000 0.00155 0.00013 0.00167 0.00851 D27 -3.13471 -0.00001 0.00130 0.00007 0.00137 -3.13334 D28 -3.13899 0.00001 0.00057 0.00002 0.00059 -3.13840 D29 0.00266 -0.00000 0.00032 -0.00004 0.00028 0.00294 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.067533 0.001800 NO RMS Displacement 0.026576 0.001200 NO Predicted change in Energy=-1.975202D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:12 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750670 -0.597432 -0.031987 2 1 0 -3.311050 -0.033150 -0.761733 3 1 0 -3.305586 -1.432679 0.368100 4 6 0 -1.506548 -0.303237 0.341899 5 1 0 -0.976317 -0.904940 1.082908 6 6 0 -0.739040 0.864027 -0.206991 7 1 0 -0.819717 0.885931 -1.314264 8 1 0 -1.215950 1.806705 0.138076 9 6 0 0.739024 0.864309 0.206173 10 1 0 1.215730 1.806903 -0.139412 11 1 0 0.819680 0.886845 1.313433 12 6 0 1.506809 -0.303046 -0.342135 13 1 0 0.977175 -0.904492 -1.083779 14 6 0 2.750501 -0.597579 0.032908 15 1 0 3.310287 -0.033563 0.763317 16 1 0 3.305633 -1.432863 -0.366803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079338 0.000000 3 H 1.079648 1.798675 0.000000 4 C 1.331983 2.132411 2.124350 0.000000 5 H 2.117989 3.100596 2.492980 1.091918 0.000000 6 C 2.492617 2.779910 3.491811 1.500951 2.202132 7 H 2.751941 2.712331 3.792868 2.151449 2.996361 8 H 2.857299 2.929874 3.861748 2.139590 2.881519 9 C 3.790959 4.259739 4.654164 2.534597 2.615588 10 H 4.639472 4.925933 5.585227 3.477808 3.695028 11 H 4.093974 4.713346 4.826144 2.787743 2.547399 12 C 4.278899 4.843622 4.993961 3.090020 2.925567 13 H 3.885534 4.387690 4.552908 2.926250 2.917304 14 C 5.501554 6.139417 6.122576 4.278385 3.884089 15 H 6.138864 6.794695 6.773736 4.842748 4.385933 16 H 6.122814 6.774634 6.651939 4.993535 4.551424 6 7 8 9 10 6 C 0.000000 7 H 1.110425 0.000000 8 H 1.111376 1.764686 0.000000 9 C 1.534724 2.177584 2.171330 0.000000 10 H 2.171338 2.524186 2.447462 1.111378 0.000000 11 H 2.177571 3.097162 2.524162 1.110422 1.764687 12 C 2.534592 2.787727 3.477797 1.500950 2.139558 13 H 2.615685 2.547069 3.695039 2.202123 2.881042 14 C 3.790876 4.094159 4.639437 2.492624 2.857752 15 H 4.259602 4.713676 4.925884 2.779923 2.930768 16 H 4.654097 4.826282 5.585196 3.491816 3.862057 11 12 13 14 15 11 H 0.000000 12 C 2.151487 0.000000 13 H 2.996718 1.091918 0.000000 14 C 2.751605 1.331983 2.117988 0.000000 15 H 2.711624 2.132412 3.100595 1.079338 0.000000 16 H 3.792651 2.124350 2.492980 1.079648 1.798676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 7.16D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750440 -0.601924 -0.048296 2 1 0 -3.306576 -0.037221 -0.780958 3 1 0 -3.307665 -1.437405 0.348076 4 6 0 -1.508514 -0.307941 0.332982 5 1 0 -0.982593 -0.910071 1.076711 6 6 0 -0.737839 0.859645 -0.210762 7 1 0 -0.812082 0.882191 -1.318472 8 1 0 -1.216754 1.802120 0.132075 9 6 0 0.737800 0.859693 0.210983 10 1 0 1.216498 1.802490 -0.131280 11 1 0 0.812020 0.881588 1.318705 12 6 0 1.508766 -0.307340 -0.333533 13 1 0 0.983454 -0.908358 -1.078589 14 6 0 2.750261 -0.602085 0.048559 15 1 0 3.305789 -0.038490 0.782535 16 1 0 3.307712 -1.437135 -0.348404 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3984158 1.6264414 1.4766218 Leave Link 202 at Thu Oct 1 10:37:13 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.960115930 ECS= 2.824635160 EG= 0.286600311 EHC= 0.000480949 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.071832350 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0707758872 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 10:37:13 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:13 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 10:37:13 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_gauche4.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000280 -0.000000 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:37:13 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= 0.313067248081893E-01 DIIS: error= 2.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.313067248081893E-01 IErMin= 1 ErrMin= 2.11D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-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=9.39D-04 MaxDP=5.70D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.303422369267992E-01 Delta-E= -0.000964487881 Rises=F Damp=F DIIS: error= 9.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.303422369267992E-01 IErMin= 2 ErrMin= 9.82D-04 ErrMax= 9.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-05 BMatP= 2.15D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.82D-03 Coeff-Com: -0.845D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.837D+00 0.184D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.91D-04 MaxDP=5.42D-03 DE=-9.64D-04 OVMax= 7.67D-03 Cycle 3 Pass 1 IDiag 3: E= 0.300082119939589E-01 Delta-E= -0.000334024933 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300082119939589E-01 IErMin= 3 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 5.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.488D+00-0.115D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.487D+00-0.114D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=1.14D-03 DE=-3.34D-04 OVMax= 1.53D-03 Cycle 4 Pass 1 IDiag 3: E= 0.299989862750181E-01 Delta-E= -0.000009225719 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299989862750181E-01 IErMin= 4 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-08 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D+00 0.572D+00-0.901D+00 0.157D+01 Coeff: -0.242D+00 0.572D+00-0.901D+00 0.157D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=1.70D-04 DE=-9.23D-06 OVMax= 2.89D-04 Cycle 5 Pass 1 IDiag 3: E= 0.299987429062298E-01 Delta-E= -0.000000243369 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299987429062298E-01 IErMin= 5 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 3.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D+00-0.263D+00 0.419D+00-0.866D+00 0.160D+01 Coeff: 0.111D+00-0.263D+00 0.419D+00-0.866D+00 0.160D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=3.94D-05 DE=-2.43D-07 OVMax= 8.40D-05 Cycle 6 Pass 1 IDiag 3: E= 0.299987270303177E-01 Delta-E= -0.000000015876 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299987270303177E-01 IErMin= 6 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 2.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-01 0.929D-01-0.148D+00 0.315D+00-0.723D+00 0.150D+01 Coeff: -0.392D-01 0.929D-01-0.148D+00 0.315D+00-0.723D+00 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=9.82D-06 DE=-1.59D-08 OVMax= 1.75D-05 Cycle 7 Pass 1 IDiag 3: E= 0.299987261639103E-01 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299987261639103E-01 IErMin= 7 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-12 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.709D-02-0.168D-01 0.268D-01-0.592D-01 0.159D+00-0.558D+00 Coeff-Com: 0.144D+01 Coeff: 0.709D-02-0.168D-01 0.268D-01-0.592D-01 0.159D+00-0.558D+00 Coeff: 0.144D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=2.42D-06 DE=-8.66D-10 OVMax= 3.46D-06 Cycle 8 Pass 1 IDiag 3: E= 0.299987261184356E-01 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299987261184356E-01 IErMin= 8 ErrMin= 5.51D-08 ErrMax= 5.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 6.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.248D-02-0.399D-02 0.928D-02-0.290D-01 0.135D+00 Coeff-Com: -0.479D+00 0.137D+01 Coeff: -0.105D-02 0.248D-02-0.399D-02 0.928D-02-0.290D-01 0.135D+00 Coeff: -0.479D+00 0.137D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=3.08D-07 DE=-4.55D-11 OVMax= 4.41D-07 Cycle 9 Pass 1 IDiag 3: E= 0.299987261172419E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.299987261172419E-01 IErMin= 9 ErrMin= 1.28D-08 ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-14 BMatP= 2.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.439D-03 0.718D-03-0.190D-02 0.786D-02-0.492D-01 Coeff-Com: 0.202D+00-0.739D+00 0.158D+01 Coeff: 0.185D-03-0.439D-03 0.718D-03-0.190D-02 0.786D-02-0.492D-01 Coeff: 0.202D+00-0.739D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=9.35D-08 DE=-1.19D-12 OVMax= 7.69D-08 Cycle 10 Pass 1 IDiag 3: E= 0.299987261170713E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.38D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.299987261170713E-01 IErMin=10 ErrMin= 4.38D-09 ErrMax= 4.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-15 BMatP= 1.40D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-04 0.153D-03-0.251D-03 0.700D-03-0.316D-02 0.211D-01 Coeff-Com: -0.884D-01 0.341D+00-0.920D+00 0.165D+01 Coeff: -0.642D-04 0.153D-03-0.251D-03 0.700D-03-0.316D-02 0.211D-01 Coeff: -0.884D-01 0.341D+00-0.920D+00 0.165D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=4.05D-08 DE=-1.71D-13 OVMax= 3.41D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299987261171E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0006 KE=-5.059957769130D+01 PE=-2.024611542690D+02 EE= 1.160199547992D+02 Leave Link 502 at Thu Oct 1 10:37:13 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 10:37:13 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 10:37:13 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 10:37:13 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 6.21564234D-05 2.55622757D-01-5.61286091D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011390 -0.000001115 0.000004365 2 1 -0.000004368 -0.000002051 0.000001277 3 1 -0.000003075 -0.000001945 -0.000001568 4 6 -0.000007450 0.000008293 -0.000003698 5 1 0.000005536 0.000004102 -0.000003394 6 6 -0.000004758 -0.000007030 -0.000006659 7 1 0.000000966 -0.000004462 0.000001088 8 1 0.000003974 0.000004101 -0.000002990 9 6 0.000004734 -0.000006958 0.000006813 10 1 -0.000004029 0.000004119 0.000002885 11 1 -0.000000889 -0.000004365 -0.000001118 12 6 0.000007515 0.000008333 0.000003695 13 1 -0.000005510 0.000004231 0.000003268 14 6 -0.000011491 -0.000001247 -0.000004264 15 1 0.000004374 -0.000002052 -0.000001268 16 1 0.000003080 -0.000001953 0.000001569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011491 RMS 0.000004870 Leave Link 716 at Thu Oct 1 10:37:13 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 0.000018884 RMS 0.000006305 Search for a local minimum. Step number 31 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .63047D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 24 25 26 27 28 29 30 31 DE= -1.12D-08 DEPred=-1.98D-07 R= 5.67D-02 Trust test= 5.67D-02 RLast= 1.35D-01 DXMaxT set to 4.59D-01 ITU= -1 0 1 -1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00186 0.00635 0.01577 0.01731 Eigenvalues --- 0.02591 0.03173 0.03195 0.03195 0.03751 Eigenvalues --- 0.03904 0.04139 0.05312 0.08835 0.09499 Eigenvalues --- 0.11635 0.12664 0.12936 0.14211 0.15888 Eigenvalues --- 0.16000 0.16000 0.16000 0.18034 0.21036 Eigenvalues --- 0.21896 0.22000 0.31363 0.32073 0.32964 Eigenvalues --- 0.35370 0.35371 0.35442 0.36126 0.36521 Eigenvalues --- 0.36633 0.36684 0.36800 0.36951 0.40745 Eigenvalues --- 0.62837 0.82857 Eigenvalue 1 is 4.35D-05 Eigenvector: D22 D9 D24 D8 D20 1 0.28758 0.28681 0.28601 0.28524 0.27990 D10 D23 D6 D25 D5 1 0.27914 0.27818 0.27742 0.27660 0.27586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.35416951D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -1.12D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3787477432D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.38D-13 Info= 0 Equed=N FErr= 9.89D-06 BErr= 7.76D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.18D-10 Info= 0 Equed=N FErr= 4.10D-09 BErr= 8.73D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.80D-09 Info= 0 Equed=N FErr= 3.97D-10 BErr= 7.94D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.49D-08 Info= 0 Equed=N FErr= 4.96D-11 BErr= 1.07D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.50D-08 Info= 0 Equed=N FErr= 2.30D-11 BErr= 9.72D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 7.84D-08 Info= 0 Equed=N FErr= 7.09D-12 BErr= 1.12D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.02D-07 Info= 0 Equed=N FErr= 5.19D-12 BErr= 0.00D+00 RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65033 0.25706 -0.05551 0.14812 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02019740 RMS(Int)= 0.00012219 Iteration 2 RMS(Cart)= 0.00019180 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 ITry= 1 IFail=0 DXMaxC= 5.12D-02 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03965 0.00000 0.00002 -0.00001 0.00001 2.03966 R2 2.04024 0.00000 -0.00000 0.00001 0.00000 2.04024 R3 2.51708 -0.00000 0.00001 -0.00001 0.00001 2.51709 R4 2.06343 -0.00000 -0.00004 0.00004 0.00001 2.06343 R5 2.83639 -0.00001 -0.00000 -0.00005 -0.00005 2.83634 R6 2.09840 -0.00000 0.00015 0.00000 0.00015 2.09855 R7 2.10020 0.00000 -0.00012 0.00001 -0.00011 2.10009 R8 2.90021 0.00000 -0.00002 0.00003 0.00002 2.90022 R9 2.10020 0.00000 -0.00012 0.00001 -0.00011 2.10009 R10 2.09839 -0.00000 0.00015 0.00000 0.00015 2.09855 R11 2.83638 -0.00001 -0.00000 -0.00005 -0.00005 2.83634 R12 2.06343 -0.00000 -0.00004 0.00004 0.00001 2.06343 R13 2.51708 -0.00000 0.00001 -0.00001 0.00001 2.51709 R14 2.03965 0.00000 0.00002 -0.00001 0.00001 2.03966 R15 2.04024 0.00000 -0.00000 0.00001 0.00000 2.04024 A1 1.96942 -0.00001 -0.00004 0.00005 0.00001 1.96943 A2 2.16428 0.00000 -0.00001 -0.00001 -0.00002 2.16426 A3 2.14949 0.00000 0.00005 -0.00004 0.00001 2.14950 A4 2.12039 -0.00000 -0.00012 -0.00000 -0.00012 2.12028 A5 2.14926 0.00002 -0.00011 0.00006 -0.00005 2.14920 A6 2.01352 -0.00002 0.00023 -0.00005 0.00017 2.01370 A7 1.92074 0.00001 -0.00107 -0.00008 -0.00115 1.91959 A8 1.90357 0.00001 0.00101 0.00007 0.00108 1.90465 A9 1.97595 -0.00002 0.00029 0.00001 0.00029 1.97625 A10 1.83557 -0.00000 -0.00015 0.00007 -0.00008 1.83549 A11 1.91603 0.00001 0.00005 -0.00004 0.00001 1.91604 A12 1.90661 0.00000 -0.00015 -0.00002 -0.00017 1.90644 A13 1.90661 0.00000 -0.00015 -0.00002 -0.00017 1.90645 A14 1.91601 0.00001 0.00005 -0.00004 0.00001 1.91602 A15 1.97595 -0.00002 0.00029 0.00001 0.00030 1.97624 A16 1.83558 -0.00000 -0.00015 0.00007 -0.00008 1.83550 A17 1.90352 0.00001 0.00102 0.00007 0.00108 1.90461 A18 1.92080 0.00001 -0.00107 -0.00008 -0.00115 1.91964 A19 2.01351 -0.00002 0.00023 -0.00005 0.00018 2.01369 A20 2.14927 0.00002 -0.00011 0.00006 -0.00005 2.14921 A21 2.12039 -0.00000 -0.00012 -0.00000 -0.00012 2.12027 A22 2.16428 0.00000 -0.00001 -0.00001 -0.00002 2.16426 A23 2.14949 0.00000 0.00005 -0.00004 0.00001 2.14950 A24 1.96942 -0.00001 -0.00004 0.00005 0.00001 1.96943 D1 -3.13841 -0.00000 -0.00040 0.00017 -0.00022 -3.13863 D2 0.00845 -0.00000 -0.00122 -0.00010 -0.00132 0.00713 D3 0.00293 -0.00000 -0.00024 -0.00008 -0.00032 0.00261 D4 -3.13340 -0.00000 -0.00106 -0.00036 -0.00142 -3.13482 D5 -0.82996 -0.00000 -0.02807 0.00002 -0.02805 -0.85801 D6 1.17526 0.00000 -0.02828 0.00010 -0.02818 1.14709 D7 -2.98134 -0.00000 -0.02754 0.00013 -0.02741 -3.00875 D8 2.31660 -0.00000 -0.02885 -0.00024 -0.02909 2.28751 D9 -1.96136 0.00000 -0.02905 -0.00016 -0.02922 -1.99058 D10 0.16522 -0.00000 -0.02832 -0.00013 -0.02845 0.13677 D11 -3.03448 0.00000 0.00983 -0.00018 0.00966 -3.02482 D12 -1.03015 0.00000 0.00960 -0.00012 0.00947 -1.02068 D13 1.12388 0.00000 0.00844 -0.00025 0.00819 1.13207 D14 1.09473 0.00000 0.01098 -0.00004 0.01094 1.10567 D15 3.09906 0.00000 0.01074 0.00001 0.01075 3.10981 D16 -1.03009 0.00000 0.00959 -0.00012 0.00947 -1.02062 D17 -0.90960 0.00000 0.01122 -0.00010 0.01112 -0.89848 D18 1.09473 0.00000 0.01098 -0.00004 0.01094 1.10567 D19 -3.03442 0.00000 0.00983 -0.00017 0.00966 -3.02477 D20 0.16652 -0.00000 -0.02838 -0.00010 -0.02848 0.13804 D21 -2.98009 -0.00000 -0.02760 0.00016 -0.02744 -3.00753 D22 -1.96003 0.00000 -0.02912 -0.00013 -0.02925 -1.98928 D23 1.17654 0.00000 -0.02834 0.00013 -0.02821 1.14833 D24 2.31792 -0.00000 -0.02891 -0.00021 -0.02912 2.28880 D25 -0.82869 -0.00000 -0.02813 0.00005 -0.02808 -0.85677 D26 0.00851 -0.00000 -0.00122 -0.00010 -0.00132 0.00719 D27 -3.13334 -0.00000 -0.00106 -0.00036 -0.00142 -3.13476 D28 -3.13840 -0.00000 -0.00040 0.00017 -0.00022 -3.13862 D29 0.00294 -0.00000 -0.00024 -0.00008 -0.00032 0.00262 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.051247 0.001800 NO RMS Displacement 0.020175 0.001200 NO Predicted change in Energy=-1.051258D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:14 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763093 -0.584834 -0.027798 2 1 0 -3.326416 -0.006046 -0.743795 3 1 0 -3.322088 -1.418556 0.369790 4 6 0 -1.511109 -0.308629 0.333358 5 1 0 -0.978360 -0.924575 1.060739 6 6 0 -0.737250 0.855449 -0.213308 7 1 0 -0.808428 0.871743 -1.321411 8 1 0 -1.215457 1.800680 0.122678 9 6 0 0.737229 0.855725 0.212503 10 1 0 1.215239 1.800878 -0.123994 11 1 0 0.808387 0.872639 1.320595 12 6 0 1.511357 -0.308441 -0.333592 13 1 0 0.979173 -0.924140 -1.061595 14 6 0 2.762939 -0.584975 0.028703 15 1 0 3.325698 -0.006444 0.745351 16 1 0 3.322141 -1.418735 -0.368514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079342 0.000000 3 H 1.079650 1.798686 0.000000 4 C 1.331986 2.132405 2.124362 0.000000 5 H 2.117926 3.100548 2.492888 1.091922 0.000000 6 C 2.492563 2.779815 3.491775 1.500926 2.202229 7 H 2.759668 2.728446 3.797910 2.150651 2.988356 8 H 2.847543 2.910530 3.855184 2.140322 2.891917 9 C 3.792784 4.262671 4.655658 2.534828 2.613852 10 H 4.639827 4.927043 5.585330 3.477378 3.693719 11 H 4.086302 4.704294 4.818135 2.783898 2.547541 12 C 4.294278 4.864540 5.008921 3.095177 2.919327 13 H 3.897232 4.413840 4.560061 2.919975 2.887254 14 C 5.526321 6.165399 6.151321 4.293794 3.895862 15 H 6.164874 6.816756 6.806479 4.863718 4.412182 16 H 6.151549 6.807337 6.685124 5.008520 4.558648 6 7 8 9 10 6 C 0.000000 7 H 1.110506 0.000000 8 H 1.111320 1.764650 0.000000 9 C 1.534732 2.177660 2.171173 0.000000 10 H 2.171180 2.528304 2.443180 1.111322 0.000000 11 H 2.177647 3.097464 2.528281 1.110503 1.764652 12 C 2.534825 2.783885 3.477368 1.500925 2.140290 13 H 2.613931 2.547197 3.693717 2.202222 2.891460 14 C 3.792718 4.086501 4.639807 2.492568 2.847979 15 H 4.262561 4.704647 4.927017 2.779826 2.911393 16 H 4.655605 4.818288 5.585311 3.491779 3.855481 11 12 13 14 15 11 H 0.000000 12 C 2.150687 0.000000 13 H 2.988714 1.091921 0.000000 14 C 2.759329 1.331986 2.117924 0.000000 15 H 2.727737 2.132405 3.100548 1.079342 0.000000 16 H 3.797690 2.124362 2.492887 1.079651 1.798687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.52D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762888 -0.589031 -0.044141 2 1 0 -3.322051 -0.009842 -0.763067 3 1 0 -3.324174 -1.422980 0.349727 4 6 0 -1.513022 -0.313024 0.324429 5 1 0 -0.984498 -0.929377 1.054542 6 6 0 -0.736014 0.851365 -0.217081 7 1 0 -0.800761 0.868284 -1.325569 8 1 0 -1.216169 1.796405 0.116658 9 6 0 0.735970 0.851408 0.217278 10 1 0 1.215917 1.796752 -0.115907 11 1 0 0.800697 0.867697 1.325774 12 6 0 1.513262 -0.312447 -0.324973 13 1 0 0.985316 -0.927737 -1.056398 14 6 0 2.762723 -0.589179 0.044422 15 1 0 3.321310 -0.011050 0.764649 16 1 0 3.324227 -1.422712 -0.350014 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5647118 1.6154863 1.4698945 Leave Link 202 at Thu Oct 1 10:37:14 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= 101.925760206 ECS= 2.824609049 EG= 0.286604559 EHC= 0.000480929 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.037454743 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0363982804 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 10:37:14 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 10:37:14 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:14 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_gauche4.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000200 -0.000000 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 10:37:14 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= 0.307597016559953E-01 DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.307597016559953E-01 IErMin= 1 ErrMin= 1.60D-03 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.16D-04 MaxDP=4.31D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.301990483892496E-01 Delta-E= -0.000560653267 Rises=F Damp=F DIIS: error= 7.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.301990483892496E-01 IErMin= 2 ErrMin= 7.42D-04 ErrMax= 7.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 1.24D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.42D-03 Coeff-Com: -0.848D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.842D+00 0.184D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.82D-04 MaxDP=4.16D-03 DE=-5.61D-04 OVMax= 5.86D-03 Cycle 3 Pass 1 IDiag 3: E= 0.300041404599369E-01 Delta-E= -0.000194907929 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300041404599369E-01 IErMin= 3 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-07 BMatP= 2.92D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.492D+00-0.115D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.491D+00-0.115D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=8.71D-04 DE=-1.95D-04 OVMax= 1.15D-03 Cycle 4 Pass 1 IDiag 3: E= 0.299988083649509E-01 Delta-E= -0.000005332095 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299988083649509E-01 IErMin= 4 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 7.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D+00 0.557D+00-0.879D+00 0.156D+01 Coeff: -0.237D+00 0.557D+00-0.879D+00 0.156D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=1.29D-04 DE=-5.33D-06 OVMax= 2.22D-04 Cycle 5 Pass 1 IDiag 3: E= 0.299986658720854E-01 Delta-E= -0.000000142493 Rises=F Damp=F DIIS: error= 4.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299986658720854E-01 IErMin= 5 ErrMin= 4.15D-06 ErrMax= 4.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D+00-0.246D+00 0.392D+00-0.837D+00 0.159D+01 Coeff: 0.104D+00-0.246D+00 0.392D+00-0.837D+00 0.159D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.99D-06 MaxDP=3.06D-05 DE=-1.42D-07 OVMax= 6.58D-05 Cycle 6 Pass 1 IDiag 3: E= 0.299986563820767E-01 Delta-E= -0.000000009490 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299986563820767E-01 IErMin= 6 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-11 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-01 0.100D+00-0.160D+00 0.351D+00-0.815D+00 0.157D+01 Coeff: -0.426D-01 0.100D+00-0.160D+00 0.351D+00-0.815D+00 0.157D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=7.80D-06 DE=-9.49D-09 OVMax= 1.44D-05 Cycle 7 Pass 1 IDiag 3: E= 0.299986558410978E-01 Delta-E= -0.000000000541 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299986558410978E-01 IErMin= 7 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 6.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-01-0.301D-01 0.479D-01-0.106D+00 0.264D+00-0.667D+00 Coeff-Com: 0.148D+01 Coeff: 0.128D-01-0.301D-01 0.479D-01-0.106D+00 0.264D+00-0.667D+00 Coeff: 0.148D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.43D-06 DE=-5.41D-10 OVMax= 2.20D-06 Cycle 8 Pass 1 IDiag 3: E= 0.299986558195258E-01 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299986558195258E-01 IErMin= 8 ErrMin= 3.84D-08 ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-14 BMatP= 3.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.476D-02-0.759D-02 0.168D-01-0.435D-01 0.120D+00 Coeff-Com: -0.372D+00 0.128D+01 Coeff: -0.202D-02 0.476D-02-0.759D-02 0.168D-01-0.435D-01 0.120D+00 Coeff: -0.372D+00 0.128D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=1.87D-07 DE=-2.16D-11 OVMax= 3.02D-07 Cycle 9 Pass 1 IDiag 3: E= 0.299986558190426E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.299986558190426E-01 IErMin= 9 ErrMin= 1.03D-08 ErrMax= 1.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-15 BMatP= 9.25D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-03-0.101D-02 0.162D-02-0.361D-02 0.968D-02-0.283D-01 Coeff-Com: 0.110D+00-0.604D+00 0.152D+01 Coeff: 0.430D-03-0.101D-02 0.162D-02-0.361D-02 0.968D-02-0.283D-01 Coeff: 0.110D+00-0.604D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=7.19D-08 DE=-4.83D-13 OVMax= 7.08D-08 Cycle 10 Pass 1 IDiag 3: E= 0.299986558188152E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.60D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.299986558188152E-01 IErMin=10 ErrMin= 3.60D-09 ErrMax= 3.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-16 BMatP= 8.58D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-04 0.563D-04-0.924D-04 0.213D-03-0.737D-03 0.286D-02 Coeff-Com: -0.219D-01 0.200D+00-0.783D+00 0.160D+01 Coeff: -0.240D-04 0.563D-04-0.924D-04 0.213D-03-0.737D-03 0.286D-02 Coeff: -0.219D-01 0.200D+00-0.783D+00 0.160D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.02D-09 MaxDP=3.70D-08 DE=-2.27D-13 OVMax= 3.60D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299986558188E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0006 KE=-5.060014958896D+01 PE=-2.023905666429D+02 EE= 1.159843166073D+02 Leave Link 502 at Thu Oct 1 10:37:14 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 10:37:14 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 10:37:14 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 10:37:14 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.76065086D-05 2.50578486D-01-5.91631634D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006119 -0.000003189 -0.000005355 2 1 -0.000003226 0.000000808 0.000002328 3 1 -0.000004535 0.000004647 0.000002435 4 6 0.000005603 -0.000012062 0.000000921 5 1 -0.000008305 -0.000001525 0.000004948 6 6 0.000006980 0.000008598 0.000001555 7 1 -0.000000612 0.000006493 -0.000000642 8 1 -0.000002013 -0.000003803 -0.000000405 9 6 -0.000007059 0.000008528 -0.000001295 10 1 0.000002007 -0.000003825 0.000000253 11 1 0.000000644 0.000006643 0.000000597 12 6 -0.000005602 -0.000012080 -0.000000920 13 1 0.000008406 -0.000001394 -0.000005121 14 6 -0.000006190 -0.000003321 0.000005482 15 1 0.000003226 0.000000805 -0.000002314 16 1 0.000004557 0.000004678 -0.000002467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012080 RMS 0.000005022 Leave Link 716 at Thu Oct 1 10:37:14 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 0.000013561 RMS 0.000005172 Search for a local minimum. Step number 32 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .51720D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 24 25 26 27 28 29 30 31 32 DE= -7.03D-08 DEPred=-1.05D-07 R= 6.69D-01 Trust test= 6.69D-01 RLast= 1.03D-01 DXMaxT set to 4.59D-01 ITU= 0 -1 0 1 -1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00174 0.00635 0.01731 0.01954 Eigenvalues --- 0.02743 0.03195 0.03195 0.03564 0.03817 Eigenvalues --- 0.03903 0.04338 0.05311 0.08950 0.09501 Eigenvalues --- 0.11628 0.12698 0.12938 0.14856 0.15928 Eigenvalues --- 0.16000 0.16000 0.16000 0.17899 0.21517 Eigenvalues --- 0.21896 0.22000 0.31363 0.32253 0.33151 Eigenvalues --- 0.35371 0.35392 0.35442 0.35955 0.36521 Eigenvalues --- 0.36633 0.36684 0.36800 0.36914 0.41332 Eigenvalues --- 0.62837 0.82947 Eigenvalue 1 is 4.58D-05 Eigenvector: D22 D9 D24 D8 D20 1 0.28724 0.28656 0.28498 0.28432 0.27948 D23 D10 D6 D25 D5 1 0.27901 0.27882 0.27834 0.27675 0.27609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.72171460D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -7.03D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2030795990D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.28D-11 Info= 0 Equed=N FErr= 1.29D-08 BErr= 4.80D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.50D-11 Info= 0 Equed=N FErr= 7.14D-09 BErr= 1.09D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.71D-10 Info= 0 Equed=N FErr= 2.13D-09 BErr= 1.27D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.30D-09 Info= 0 Equed=N FErr= 1.62D-10 BErr= 1.06D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 9.34D-09 Info= 0 Equed=N FErr= 3.28D-11 BErr= 5.90D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.33D-07 Info= 0 Equed=N FErr= 7.02D-12 BErr= 1.06D-16 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31936 0.49821 0.11264 0.00652 0.06327 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00402352 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ITry= 1 IFail=0 DXMaxC= 1.04D-02 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 0.00000 0.00000 -0.00000 0.00000 2.03966 R2 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R3 2.51709 0.00000 0.00000 -0.00000 -0.00000 2.51709 R4 2.06343 0.00000 -0.00002 0.00001 -0.00001 2.06342 R5 2.83634 0.00001 0.00003 0.00000 0.00003 2.83637 R6 2.09855 0.00000 -0.00003 -0.00000 -0.00003 2.09852 R7 2.10009 -0.00000 0.00002 0.00000 0.00002 2.10011 R8 2.90022 -0.00000 -0.00002 0.00000 -0.00002 2.90021 R9 2.10009 -0.00000 0.00002 0.00000 0.00002 2.10011 R10 2.09855 0.00000 -0.00003 -0.00000 -0.00003 2.09852 R11 2.83634 0.00001 0.00003 0.00000 0.00003 2.83637 R12 2.06343 0.00000 -0.00002 0.00001 -0.00001 2.06342 R13 2.51709 0.00000 0.00000 -0.00000 -0.00000 2.51709 R14 2.03966 0.00000 0.00000 -0.00000 0.00000 2.03966 R15 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 A1 1.96943 -0.00000 -0.00004 -0.00001 -0.00005 1.96938 A2 2.16426 0.00000 0.00002 0.00001 0.00002 2.16428 A3 2.14950 0.00000 0.00002 0.00000 0.00002 2.14952 A4 2.12028 -0.00000 0.00002 -0.00001 0.00001 2.12029 A5 2.14920 -0.00001 -0.00000 0.00000 0.00000 2.14920 A6 2.01370 0.00001 -0.00002 0.00001 -0.00001 2.01368 A7 1.91959 -0.00000 0.00026 0.00000 0.00027 1.91986 A8 1.90465 -0.00001 -0.00024 -0.00000 -0.00024 1.90441 A9 1.97625 0.00001 -0.00007 0.00001 -0.00006 1.97619 A10 1.83549 -0.00000 -0.00002 0.00000 -0.00002 1.83547 A11 1.91604 -0.00000 0.00002 -0.00001 0.00002 1.91605 A12 1.90644 -0.00000 0.00005 -0.00001 0.00004 1.90648 A13 1.90645 -0.00000 0.00005 -0.00001 0.00004 1.90649 A14 1.91602 -0.00000 0.00002 -0.00001 0.00001 1.91604 A15 1.97624 0.00001 -0.00007 0.00001 -0.00006 1.97618 A16 1.83550 -0.00000 -0.00002 0.00000 -0.00002 1.83547 A17 1.90461 -0.00001 -0.00024 -0.00000 -0.00024 1.90437 A18 1.91964 -0.00000 0.00026 0.00000 0.00027 1.91991 A19 2.01369 0.00001 -0.00002 0.00001 -0.00002 2.01367 A20 2.14921 -0.00001 -0.00000 0.00000 0.00000 2.14921 A21 2.12027 -0.00000 0.00002 -0.00001 0.00001 2.12029 A22 2.16426 0.00000 0.00002 0.00001 0.00002 2.16428 A23 2.14950 0.00000 0.00002 0.00000 0.00002 2.14952 A24 1.96943 -0.00000 -0.00004 -0.00001 -0.00005 1.96938 D1 -3.13863 -0.00001 -0.00004 -0.00000 -0.00004 -3.13867 D2 0.00713 -0.00000 0.00029 -0.00000 0.00029 0.00742 D3 0.00261 0.00000 0.00010 -0.00001 0.00009 0.00270 D4 -3.13482 0.00001 0.00043 -0.00001 0.00043 -3.13439 D5 -0.85801 0.00000 0.00566 -0.00001 0.00565 -0.85237 D6 1.14709 -0.00000 0.00564 -0.00001 0.00563 1.15272 D7 -3.00875 -0.00000 0.00548 -0.00001 0.00547 -3.00328 D8 2.28751 0.00001 0.00597 -0.00001 0.00596 2.29347 D9 -1.99058 0.00000 0.00595 -0.00001 0.00595 -1.98463 D10 0.13677 0.00000 0.00580 -0.00001 0.00578 0.14255 D11 -3.02482 0.00000 -0.00177 0.00000 -0.00176 -3.02658 D12 -1.02068 -0.00000 -0.00176 -0.00000 -0.00176 -1.02244 D13 1.13207 0.00000 -0.00145 0.00001 -0.00144 1.13063 D14 1.10567 -0.00000 -0.00208 -0.00000 -0.00208 1.10359 D15 3.10981 -0.00001 -0.00207 -0.00001 -0.00208 3.10774 D16 -1.02062 -0.00000 -0.00176 0.00000 -0.00176 -1.02238 D17 -0.89848 0.00000 -0.00209 -0.00000 -0.00209 -0.90056 D18 1.10567 -0.00000 -0.00208 -0.00000 -0.00208 1.10359 D19 -3.02477 0.00000 -0.00177 0.00000 -0.00176 -3.02653 D20 0.13804 0.00000 0.00579 0.00001 0.00580 0.14383 D21 -3.00753 -0.00000 0.00547 0.00001 0.00548 -3.00205 D22 -1.98928 0.00000 0.00595 0.00001 0.00596 -1.98332 D23 1.14833 -0.00000 0.00563 0.00001 0.00565 1.15398 D24 2.28880 0.00001 0.00596 0.00001 0.00597 2.29477 D25 -0.85677 0.00000 0.00565 0.00001 0.00566 -0.85111 D26 0.00719 -0.00000 0.00029 0.00000 0.00029 0.00748 D27 -3.13476 0.00001 0.00043 -0.00000 0.00043 -3.13433 D28 -3.13862 -0.00001 -0.00004 -0.00000 -0.00004 -3.13866 D29 0.00262 0.00000 0.00010 -0.00001 0.00009 0.00271 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010354 0.001800 NO RMS Displacement 0.004025 0.001200 NO Predicted change in Energy=-3.382298D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:15 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760683 -0.587340 -0.028628 2 1 0 -3.323407 -0.011518 -0.747482 3 1 0 -3.318970 -1.421234 0.369593 4 6 0 -1.510245 -0.307553 0.335116 5 1 0 -0.978069 -0.920553 1.065389 6 6 0 -0.737599 0.857099 -0.212081 7 1 0 -0.810643 0.874476 -1.320029 8 1 0 -1.215559 1.801851 0.125634 9 6 0 0.737579 0.857378 0.211271 10 1 0 1.215339 1.802050 -0.126957 11 1 0 0.810602 0.875377 1.319209 12 6 0 1.510496 -0.307363 -0.335352 13 1 0 0.978895 -0.920110 -1.066254 14 6 0 2.760524 -0.587484 0.029540 15 1 0 3.322676 -0.011923 0.749052 16 1 0 3.319022 -1.421414 -0.368311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079343 0.000000 3 H 1.079650 1.798660 0.000000 4 C 1.331985 2.132419 2.124373 0.000000 5 H 2.117927 3.100557 2.492915 1.091915 0.000000 6 C 2.492575 2.779848 3.491794 1.500940 2.202227 7 H 2.758130 2.725212 3.796948 2.150846 2.990047 8 H 2.849463 2.914389 3.856441 2.140166 2.889814 9 C 3.792439 4.262135 4.655398 2.534781 2.614193 10 H 4.639785 4.926896 5.585345 3.477463 3.693954 11 H 4.087821 4.706148 4.819705 2.784618 2.547378 12 C 4.291321 4.860452 5.006136 3.094253 2.920794 13 H 3.895106 4.408737 4.558994 2.921452 2.893720 14 C 5.521513 6.160334 6.145813 4.290828 3.893713 15 H 6.159801 6.812491 6.800118 4.859616 4.407050 16 H 6.146045 6.800988 6.678880 5.005728 4.557560 6 7 8 9 10 6 C 0.000000 7 H 1.110490 0.000000 8 H 1.111329 1.764631 0.000000 9 C 1.534723 2.177651 2.171200 0.000000 10 H 2.171208 2.527532 2.443986 1.111332 0.000000 11 H 2.177638 3.097420 2.527509 1.110487 1.764633 12 C 2.534778 2.784604 3.477452 1.500940 2.140133 13 H 2.614276 2.547035 3.693955 2.202219 2.889350 14 C 3.792369 4.088019 4.639762 2.492581 2.849905 15 H 4.262019 4.706498 4.926865 2.779860 2.915263 16 H 4.655341 4.819856 5.585324 3.491799 3.856742 11 12 13 14 15 11 H 0.000000 12 C 2.150883 0.000000 13 H 2.990407 1.091914 0.000000 14 C 2.757790 1.331985 2.117925 0.000000 15 H 2.724499 2.132419 3.100556 1.079343 0.000000 16 H 3.796728 2.124373 2.492915 1.079650 1.798660 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.66D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760472 -0.591585 -0.044990 2 1 0 -3.319013 -0.015356 -0.766775 3 1 0 -3.321058 -1.425708 0.349505 4 6 0 -1.512172 -0.311999 0.326175 5 1 0 -0.984246 -0.925412 1.059180 6 6 0 -0.736367 0.852968 -0.215858 7 1 0 -0.802970 0.870975 -1.324202 8 1 0 -1.216290 1.797525 0.119610 9 6 0 0.736325 0.853013 0.216061 10 1 0 1.216035 1.797879 -0.118846 11 1 0 0.802906 0.870382 1.324414 12 6 0 1.512415 -0.311414 -0.326723 13 1 0 0.985077 -0.923747 -1.061051 14 6 0 2.760303 -0.591736 0.045269 15 1 0 3.318259 -0.016583 0.768364 16 1 0 3.321111 -1.425438 -0.349802 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5317758 1.6175742 1.4711945 Leave Link 202 at Thu Oct 1 10:37:15 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.932035358 ECS= 2.824612961 EG= 0.286602284 EHC= 0.000480935 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.043731538 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0426750756 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 10:37:15 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 10:37:15 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 10:37:15 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000002 -0.000037 -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 10:37:15 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= 0.300294973125403E-01 DIIS: error= 3.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.300294973125403E-01 IErMin= 1 ErrMin= 3.15D-04 ErrMax= 3.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-06 BMatP= 5.00D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.44D-04 MaxDP=8.70D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300068229059036E-01 Delta-E= -0.000022674407 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300068229059036E-01 IErMin= 2 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 5.00D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: -0.855D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.853D+00 0.185D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.39D-04 MaxDP=8.72D-04 DE=-2.27D-05 OVMax= 1.20D-03 Cycle 3 Pass 1 IDiag 3: E= 0.299988429833036E-01 Delta-E= -0.000007979923 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.299988429833036E-01 IErMin= 3 ErrMin= 2.47D-05 ErrMax= 2.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D+00-0.116D+01 0.166D+01 Coeff: 0.501D+00-0.116D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=1.78D-04 DE=-7.98D-06 OVMax= 2.31D-04 Cycle 4 Pass 1 IDiag 3: E= 0.299986274444279E-01 Delta-E= -0.000000215539 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299986274444279E-01 IErMin= 4 ErrMin= 2.85D-06 ErrMax= 2.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-10 BMatP= 3.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D+00 0.609D+00-0.944D+00 0.160D+01 Coeff: -0.261D+00 0.609D+00-0.944D+00 0.160D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=2.59D-05 DE=-2.16D-07 OVMax= 4.70D-05 Cycle 5 Pass 1 IDiag 3: E= 0.299986216703871E-01 Delta-E= -0.000000005774 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299986216703871E-01 IErMin= 5 ErrMin= 8.43D-07 ErrMax= 8.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 8.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D+00-0.300D+00 0.470D+00-0.928D+00 0.163D+01 Coeff: 0.128D+00-0.300D+00 0.470D+00-0.928D+00 0.163D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.98D-07 MaxDP=6.24D-06 DE=-5.77D-09 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 3: E= 0.299986213042587E-01 Delta-E= -0.000000000366 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299986213042587E-01 IErMin= 6 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 4.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-01 0.137D+00-0.214D+00 0.428D+00-0.884D+00 0.159D+01 Coeff: -0.584D-01 0.137D+00-0.214D+00 0.428D+00-0.884D+00 0.159D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=1.51D-06 DE=-3.66D-10 OVMax= 2.57D-06 Cycle 7 Pass 1 IDiag 3: E= 0.299986212855003E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299986212855003E-01 IErMin= 7 ErrMin= 3.25D-08 ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 2.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.190D-01-0.445D-01 0.697D-01-0.140D+00 0.300D+00-0.684D+00 Coeff-Com: 0.148D+01 Coeff: 0.190D-01-0.445D-01 0.697D-01-0.140D+00 0.300D+00-0.684D+00 Coeff: 0.148D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=2.61D-07 DE=-1.88D-11 OVMax= 3.81D-07 Cycle 8 Pass 1 IDiag 3: E= 0.299986212849319E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.49D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299986212849319E-01 IErMin= 8 ErrMin= 6.49D-09 ErrMax= 6.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-15 BMatP= 1.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-02 0.171D-01-0.268D-01 0.539D-01-0.116D+00 0.273D+00 Coeff-Com: -0.674D+00 0.148D+01 Coeff: -0.733D-02 0.171D-01-0.268D-01 0.539D-01-0.116D+00 0.273D+00 Coeff: -0.674D+00 0.148D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.24D-09 MaxDP=5.25D-08 DE=-5.68D-13 OVMax= 6.34D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299986212849E-01 A.U. after 9 cycles NFock= 8 Conv=0.72D-08 -V/T= 1.0006 KE=-5.060002969631D+01 PE=-2.024035069044D+02 EE= 1.159908601463D+02 Leave Link 502 at Thu Oct 1 10:37:15 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 10:37:15 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:15 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:15 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.89934699D-05 2.51684703D-01-5.89693237D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000924 0.000001184 -0.000000670 2 1 0.000000063 -0.000000212 0.000000122 3 1 -0.000000524 0.000000333 0.000000210 4 6 0.000000577 0.000000281 -0.000001613 5 1 -0.000001408 -0.000002415 0.000002047 6 6 -0.000000113 0.000000678 0.000001632 7 1 -0.000000014 0.000000808 0.000000778 8 1 -0.000001220 -0.000000709 0.000000925 9 6 0.000000051 0.000000627 -0.000001408 10 1 0.000001204 -0.000000733 -0.000001070 11 1 0.000000058 0.000000943 -0.000000810 12 6 -0.000000549 0.000000305 0.000001613 13 1 0.000001483 -0.000002287 -0.000002206 14 6 -0.000001002 0.000001077 0.000000777 15 1 -0.000000067 -0.000000222 -0.000000104 16 1 0.000000534 0.000000343 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002415 RMS 0.000001032 Leave Link 716 at Thu Oct 1 10:37:16 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006103 RMS 0.000001797 Search for a local minimum. Step number 33 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .17967D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 24 25 26 27 28 29 30 31 32 33 DE= -3.45D-08 DEPred=-3.38D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.07D-02 DXMaxT set to 4.59D-01 ITU= 0 0 -1 0 1 -1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00180 0.00634 0.01731 0.02042 Eigenvalues --- 0.02776 0.03195 0.03195 0.03767 0.03903 Eigenvalues --- 0.04017 0.04370 0.05311 0.08973 0.09501 Eigenvalues --- 0.11738 0.12726 0.12938 0.15104 0.15939 Eigenvalues --- 0.16000 0.16000 0.16000 0.18217 0.21768 Eigenvalues --- 0.21896 0.22000 0.31363 0.32401 0.33191 Eigenvalues --- 0.35371 0.35427 0.35442 0.35813 0.36521 Eigenvalues --- 0.36633 0.36685 0.36800 0.36888 0.41374 Eigenvalues --- 0.62837 0.83041 Eigenvalue 1 is 4.10D-05 Eigenvector: D22 D9 D24 D8 D23 1 0.28582 0.28482 0.28347 0.28249 0.27839 D20 D6 D10 D25 D5 1 0.27837 0.27741 0.27740 0.27605 0.27508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.85667431D-10. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -3.45D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1011337720D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 7.09D-12 Info= 0 Equed=N FErr= 1.27D-08 BErr= 1.18D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.35D-11 Info= 0 Equed=N FErr= 4.58D-09 BErr= 1.07D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.94D-11 Info= 0 Equed=N FErr= 9.30D-10 BErr= 9.64D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.70D-11 Info= 0 Equed=N FErr= 6.43D-10 BErr= 1.02D-16 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.01D-10 Info= 0 Equed=N FErr= 5.37D-10 BErr= 9.12D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.94D-09 Info= 0 Equed=N FErr= 2.53D-11 BErr= 7.88D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 8.10D-09 Info= 0 Equed=N FErr= 6.40D-12 BErr= 9.16D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 9.36D-08 Info= 0 Equed=N FErr= 5.23D-13 BErr= 1.01D-16 DIIS inversion failure, remove point 3. InvSVX: RCond= 1.81D-05 Info= 0 Equed=N FErr= 4.70D-15 BErr= 9.78D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97552 -0.97552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00396114 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.00D-02 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 -0.00000 0.00000 -0.00001 -0.00000 2.03966 R2 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R3 2.51709 -0.00000 -0.00000 -0.00000 -0.00000 2.51708 R4 2.06342 0.00000 -0.00001 0.00002 0.00001 2.06343 R5 2.83637 0.00000 0.00003 -0.00003 -0.00000 2.83636 R6 2.09852 -0.00000 -0.00003 -0.00000 -0.00003 2.09849 R7 2.10011 0.00000 0.00002 0.00001 0.00002 2.10013 R8 2.90021 0.00000 -0.00002 0.00002 0.00000 2.90021 R9 2.10011 0.00000 0.00002 0.00001 0.00002 2.10014 R10 2.09852 -0.00000 -0.00003 -0.00000 -0.00003 2.09848 R11 2.83637 0.00000 0.00003 -0.00003 -0.00000 2.83636 R12 2.06342 0.00000 -0.00001 0.00002 0.00001 2.06343 R13 2.51709 -0.00000 -0.00000 -0.00000 -0.00000 2.51708 R14 2.03966 -0.00000 0.00000 -0.00001 -0.00000 2.03966 R15 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 A1 1.96938 -0.00000 -0.00004 0.00005 0.00000 1.96939 A2 2.16428 -0.00000 0.00002 -0.00002 0.00000 2.16429 A3 2.14952 0.00000 0.00002 -0.00003 -0.00001 2.14951 A4 2.12029 -0.00000 0.00001 0.00001 0.00002 2.12031 A5 2.14920 -0.00000 0.00000 0.00001 0.00001 2.14922 A6 2.01368 0.00000 -0.00001 -0.00002 -0.00003 2.01365 A7 1.91986 -0.00000 0.00026 -0.00005 0.00021 1.92007 A8 1.90441 -0.00000 -0.00023 0.00003 -0.00021 1.90420 A9 1.97619 0.00001 -0.00006 0.00001 -0.00005 1.97614 A10 1.83547 0.00000 -0.00002 0.00005 0.00003 1.83550 A11 1.91605 -0.00000 0.00001 -0.00003 -0.00001 1.91604 A12 1.90648 -0.00000 0.00004 -0.00001 0.00003 1.90651 A13 1.90649 -0.00000 0.00004 -0.00001 0.00003 1.90652 A14 1.91604 -0.00000 0.00001 -0.00003 -0.00001 1.91603 A15 1.97618 0.00001 -0.00006 0.00001 -0.00005 1.97613 A16 1.83547 0.00000 -0.00002 0.00005 0.00003 1.83551 A17 1.90437 -0.00000 -0.00023 0.00003 -0.00021 1.90416 A18 1.91991 -0.00000 0.00026 -0.00005 0.00021 1.92012 A19 2.01367 0.00000 -0.00001 -0.00002 -0.00003 2.01364 A20 2.14921 -0.00000 0.00000 0.00001 0.00001 2.14923 A21 2.12029 -0.00000 0.00001 0.00001 0.00002 2.12031 A22 2.16428 -0.00000 0.00002 -0.00002 0.00000 2.16429 A23 2.14952 0.00000 0.00002 -0.00003 -0.00001 2.14951 A24 1.96938 -0.00000 -0.00004 0.00005 0.00000 1.96938 D1 -3.13867 -0.00000 -0.00004 0.00011 0.00007 -3.13860 D2 0.00742 0.00000 0.00028 -0.00004 0.00025 0.00767 D3 0.00270 0.00000 0.00009 -0.00004 0.00005 0.00276 D4 -3.13439 0.00000 0.00042 -0.00018 0.00023 -3.13416 D5 -0.85237 0.00000 0.00551 -0.00002 0.00549 -0.84688 D6 1.15272 -0.00000 0.00550 0.00003 0.00552 1.15824 D7 -3.00328 -0.00000 0.00533 0.00005 0.00538 -2.99790 D8 2.29347 0.00000 0.00581 -0.00016 0.00565 2.29912 D9 -1.98463 -0.00000 0.00580 -0.00011 0.00569 -1.97894 D10 0.14255 0.00000 0.00564 -0.00009 0.00555 0.14810 D11 -3.02658 -0.00000 -0.00172 -0.00024 -0.00196 -3.02855 D12 -1.02244 -0.00000 -0.00172 -0.00020 -0.00192 -1.02435 D13 1.13063 0.00000 -0.00141 -0.00028 -0.00169 1.12895 D14 1.10359 -0.00000 -0.00203 -0.00016 -0.00219 1.10140 D15 3.10774 -0.00000 -0.00202 -0.00012 -0.00214 3.10559 D16 -1.02238 -0.00000 -0.00172 -0.00020 -0.00191 -1.02429 D17 -0.90056 -0.00000 -0.00203 -0.00020 -0.00224 -0.90280 D18 1.10359 -0.00000 -0.00203 -0.00016 -0.00219 1.10140 D19 -3.02653 -0.00000 -0.00172 -0.00024 -0.00196 -3.02849 D20 0.14383 0.00000 0.00565 -0.00007 0.00559 0.14942 D21 -3.00205 0.00000 0.00535 0.00007 0.00542 -2.99663 D22 -1.98332 -0.00000 0.00582 -0.00009 0.00573 -1.97759 D23 1.15398 -0.00000 0.00551 0.00005 0.00556 1.15954 D24 2.29477 0.00000 0.00583 -0.00013 0.00569 2.30046 D25 -0.85111 0.00000 0.00552 0.00000 0.00552 -0.84559 D26 0.00748 0.00000 0.00029 -0.00004 0.00025 0.00773 D27 -3.13433 0.00000 0.00042 -0.00018 0.00023 -3.13410 D28 -3.13866 -0.00000 -0.00004 0.00011 0.00007 -3.13859 D29 0.00271 0.00000 0.00009 -0.00004 0.00005 0.00277 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.010039 0.001800 NO RMS Displacement 0.003962 0.001200 NO Predicted change in Energy=-9.625810D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:16 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758251 -0.589813 -0.029453 2 1 0 -3.320438 -0.016808 -0.750972 3 1 0 -3.315702 -1.424054 0.369214 4 6 0 -1.509336 -0.306499 0.336777 5 1 0 -0.977605 -0.916753 1.069676 6 6 0 -0.737960 0.858802 -0.210827 7 1 0 -0.812888 0.877296 -1.318614 8 1 0 -1.215670 1.803042 0.128710 9 6 0 0.737941 0.859086 0.210005 10 1 0 1.215445 1.803248 -0.130047 11 1 0 0.812848 0.878206 1.317781 12 6 0 1.509596 -0.306299 -0.337024 13 1 0 0.978461 -0.916284 -1.070576 14 6 0 2.758086 -0.589962 0.030384 15 1 0 3.319680 -0.017236 0.752586 16 1 0 3.315754 -1.424236 -0.367912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079341 0.000000 3 H 1.079650 1.798660 0.000000 4 C 1.331984 2.132419 2.124368 0.000000 5 H 2.117941 3.100568 2.492929 1.091919 0.000000 6 C 2.492581 2.779864 3.491795 1.500939 2.202206 7 H 2.756588 2.722029 3.795925 2.150983 2.991600 8 H 2.851373 2.918174 3.857736 2.140022 2.887798 9 C 3.792098 4.261585 4.655115 2.534741 2.614524 10 H 4.639733 4.926701 5.585340 3.477554 3.694213 11 H 4.089360 4.707954 4.821317 2.785396 2.547382 12 C 4.288298 4.856376 5.003164 3.093212 2.921922 13 H 3.892754 4.403605 4.557484 2.922604 2.899461 14 C 5.516662 6.155280 6.140148 4.287787 3.891312 15 H 6.154728 6.808219 6.793703 4.855508 4.401856 16 H 6.140387 6.794603 6.672298 5.002741 4.555999 6 7 8 9 10 6 C 0.000000 7 H 1.110472 0.000000 8 H 1.111342 1.764649 0.000000 9 C 1.534726 2.177631 2.171234 0.000000 10 H 2.171242 2.526700 2.444847 1.111344 0.000000 11 H 2.177618 3.097352 2.526676 1.110470 1.764650 12 C 2.534738 2.785381 3.477543 1.500938 2.139989 13 H 2.614613 2.547034 3.694216 2.202199 2.887319 14 C 3.792023 4.089560 4.639706 2.492587 2.851829 15 H 4.261460 4.708309 4.926665 2.779876 2.919076 16 H 4.655055 4.821469 5.585316 3.491800 3.858047 11 12 13 14 15 11 H 0.000000 12 C 2.151021 0.000000 13 H 2.991968 1.091919 0.000000 14 C 2.756240 1.331984 2.117939 0.000000 15 H 2.721299 2.132419 3.100567 1.079342 0.000000 16 H 3.795700 2.124369 2.492928 1.079651 1.798661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 1.73D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758036 -0.594120 -0.045797 2 1 0 -3.316027 -0.020699 -0.770235 3 1 0 -3.317786 -1.428595 0.349142 4 6 0 -1.511271 -0.311012 0.327846 5 1 0 -0.983802 -0.921690 1.063466 6 6 0 -0.736737 0.854610 -0.214592 7 1 0 -0.805230 0.873746 -1.322785 8 1 0 -1.216419 1.798650 0.122712 9 6 0 0.736694 0.854656 0.214805 10 1 0 1.216158 1.799017 -0.121920 11 1 0 0.805165 0.873134 1.323008 12 6 0 1.511523 -0.310408 -0.328409 13 1 0 0.984662 -0.919969 -1.065388 14 6 0 2.757860 -0.594277 0.046079 15 1 0 3.315245 -0.021968 0.771863 16 1 0 3.317839 -1.428317 -0.349455 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4989500 1.6197250 1.4725097 Leave Link 202 at Thu Oct 1 10:37:16 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.938860146 ECS= 2.824619586 EG= 0.286602205 EHC= 0.000480938 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.050562875 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0495064118 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 10:37:16 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:16 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:16 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000042 -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 10:37:16 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.300278113177228E-01 DIIS: error= 3.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.300278113177228E-01 IErMin= 1 ErrMin= 3.14D-04 ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-06 BMatP= 4.79D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.40D-04 MaxDP=8.46D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300062812913779E-01 Delta-E= -0.000021530026 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300062812913779E-01 IErMin= 2 ErrMin= 1.46D-04 ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 4.79D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: -0.846D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.844D+00 0.184D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=8.08D-04 DE=-2.15D-05 OVMax= 1.15D-03 Cycle 3 Pass 1 IDiag 3: E= 0.299988179926913E-01 Delta-E= -0.000007463299 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.299988179926913E-01 IErMin= 3 ErrMin= 2.49D-05 ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.492D+00-0.115D+01 0.166D+01 Coeff: 0.492D+00-0.115D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=1.68D-04 DE=-7.46D-06 OVMax= 2.23D-04 Cycle 4 Pass 1 IDiag 3: E= 0.299986185019350E-01 Delta-E= -0.000000199491 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299986185019350E-01 IErMin= 4 ErrMin= 2.92D-06 ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-10 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D+00 0.599D+00-0.938D+00 0.159D+01 Coeff: -0.255D+00 0.599D+00-0.938D+00 0.159D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.58D-06 MaxDP=2.74D-05 DE=-1.99D-07 OVMax= 4.34D-05 Cycle 5 Pass 1 IDiag 3: E= 0.299986130851551E-01 Delta-E= -0.000000005417 Rises=F Damp=F DIIS: error= 8.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299986130851551E-01 IErMin= 5 ErrMin= 8.75D-07 ErrMax= 8.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-11 BMatP= 7.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D+00-0.264D+00 0.419D+00-0.846D+00 0.158D+01 Coeff: 0.112D+00-0.264D+00 0.419D+00-0.846D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.29D-07 MaxDP=6.18D-06 DE=-5.42D-09 OVMax= 1.20D-05 Cycle 6 Pass 1 IDiag 3: E= 0.299986127526779E-01 Delta-E= -0.000000000332 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299986127526779E-01 IErMin= 6 ErrMin= 2.14D-07 ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 4.25D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-01 0.104D+00-0.165D+00 0.342D+00-0.783D+00 0.155D+01 Coeff: -0.443D-01 0.104D+00-0.165D+00 0.342D+00-0.783D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=1.59D-06 DE=-3.32D-10 OVMax= 2.56D-06 Cycle 7 Pass 1 IDiag 3: E= 0.299986127336354E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299986127336354E-01 IErMin= 7 ErrMin= 4.19D-08 ErrMax= 4.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 2.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.308D-01 0.488D-01-0.103D+00 0.253D+00-0.681D+00 Coeff-Com: 0.150D+01 Coeff: 0.131D-01-0.308D-01 0.488D-01-0.103D+00 0.253D+00-0.681D+00 Coeff: 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=3.57D-07 DE=-1.90D-11 OVMax= 4.53D-07 Cycle 8 Pass 1 IDiag 3: E= 0.299986127327259E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.33D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299986127327259E-01 IErMin= 8 ErrMin= 7.33D-09 ErrMax= 7.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-15 BMatP= 1.31D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.942D-02-0.149D-01 0.315D-01-0.782D-01 0.219D+00 Coeff-Com: -0.565D+00 0.140D+01 Coeff: -0.400D-02 0.942D-02-0.149D-01 0.315D-01-0.782D-01 0.219D+00 Coeff: -0.565D+00 0.140D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=4.03D-08 DE=-9.09D-13 OVMax= 5.13D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299986127327E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 1.0006 KE=-5.059992598470D+01 PE=-2.024175114625D+02 EE= 1.159979296480D+02 Leave Link 502 at Thu Oct 1 10:37:16 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 10:37:16 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:37:16 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:37:16 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 6.13240277D-05 2.52647028D-01-5.96902186D-05 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001747 -0.000000573 0.000000098 2 1 -0.000000865 -0.000000193 0.000000367 3 1 -0.000000821 0.000000269 0.000000035 4 6 -0.000000551 -0.000000838 0.000000125 5 1 -0.000000226 0.000000370 0.000000013 6 6 0.000000971 0.000000427 -0.000000711 7 1 0.000000165 0.000000410 -0.000000304 8 1 0.000000425 0.000000064 -0.000000377 9 6 -0.000001026 0.000000400 0.000000929 10 1 -0.000000449 0.000000052 0.000000230 11 1 -0.000000111 0.000000544 0.000000275 12 6 0.000000567 -0.000000825 -0.000000125 13 1 0.000000296 0.000000508 -0.000000170 14 6 -0.000001821 -0.000000690 0.000000014 15 1 0.000000865 -0.000000200 -0.000000349 16 1 0.000000833 0.000000277 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000614 Leave Link 716 at Thu Oct 1 10:37:17 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001437 RMS 0.000000565 Search for a local minimum. Step number 34 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56474D-06 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 22 24 25 26 27 28 29 30 31 32 33 34 DE= -8.55D-09 DEPred=-9.63D-09 R= 8.88D-01 Trust test= 8.88D-01 RLast= 2.02D-02 DXMaxT set to 4.59D-01 ITU= 0 0 0 -1 0 1 -1 1 1 1 1 -1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00193 0.00633 0.01731 0.02046 Eigenvalues --- 0.02764 0.03195 0.03195 0.03770 0.03903 Eigenvalues --- 0.04079 0.04403 0.05311 0.08970 0.09500 Eigenvalues --- 0.11728 0.12745 0.12937 0.15105 0.15921 Eigenvalues --- 0.16000 0.16000 0.16000 0.18298 0.21643 Eigenvalues --- 0.21896 0.22000 0.31363 0.32386 0.33127 Eigenvalues --- 0.35371 0.35403 0.35442 0.35698 0.36521 Eigenvalues --- 0.36633 0.36684 0.36800 0.36865 0.41348 Eigenvalues --- 0.62837 0.82996 Eigenvalue 1 is 4.33D-05 Eigenvector: D22 D9 D24 D8 D20 1 0.28741 0.28546 0.28513 0.28319 0.27970 D23 D10 D6 D25 D5 1 0.27954 0.27779 0.27764 0.27726 0.27538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.19573975D-10. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.55D-09 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9107714311D-04 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.24D-11 Info= 0 Equed=N FErr= 5.96D-09 BErr= 8.33D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.98D-11 Info= 0 Equed=N FErr= 9.30D-10 BErr= 6.95D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.66D-11 Info= 0 Equed=N FErr= 5.81D-10 BErr= 1.07D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 3.45D-11 Info= 0 Equed=N FErr= 5.18D-10 BErr= 7.10D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 4.07D-11 Info= 0 Equed=N FErr= 3.24D-10 BErr= 6.36D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.92D-11 Info= 0 Equed=N FErr= 5.01D-10 BErr= 6.37D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.48D-10 Info= 0 Equed=N FErr= 1.54D-10 BErr= 7.75D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.50D-08 Info= 0 Equed=N FErr= 5.97D-13 BErr= 9.72D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 8.73D-05 Info= 0 Equed=N FErr= 9.61D-16 BErr= 0.00D+00 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91839 0.08161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031686 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 7.46D-04 DCOld= 1.00D+10 DXMaxT= 4.59D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 0.00000 0.00000 0.00000 0.00000 2.03966 R2 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R3 2.51708 -0.00000 0.00000 -0.00000 -0.00000 2.51708 R4 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R5 2.83636 0.00000 0.00000 0.00000 0.00000 2.83637 R6 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 R7 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 R8 2.90021 -0.00000 -0.00000 -0.00000 -0.00000 2.90021 R9 2.10014 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 R10 2.09848 0.00000 0.00000 0.00000 0.00000 2.09849 R11 2.83636 0.00000 0.00000 0.00000 0.00000 2.83637 R12 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R13 2.51708 -0.00000 0.00000 -0.00000 -0.00000 2.51708 R14 2.03966 0.00000 0.00000 0.00000 0.00000 2.03966 R15 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04025 A1 1.96939 -0.00000 -0.00000 -0.00001 -0.00001 1.96937 A2 2.16429 0.00000 -0.00000 0.00001 0.00001 2.16429 A3 2.14951 0.00000 0.00000 0.00000 0.00001 2.14952 A4 2.12031 -0.00000 -0.00000 -0.00000 -0.00001 2.12030 A5 2.14922 0.00000 -0.00000 0.00001 0.00001 2.14922 A6 2.01365 -0.00000 0.00000 -0.00000 0.00000 2.01365 A7 1.92007 0.00000 -0.00002 0.00001 -0.00001 1.92006 A8 1.90420 0.00000 0.00002 -0.00000 0.00002 1.90422 A9 1.97614 -0.00000 0.00000 -0.00001 -0.00000 1.97614 A10 1.83550 -0.00000 -0.00000 -0.00001 -0.00001 1.83550 A11 1.91604 0.00000 0.00000 0.00000 0.00000 1.91605 A12 1.90651 -0.00000 -0.00000 -0.00000 -0.00000 1.90650 A13 1.90652 0.00000 -0.00000 -0.00000 -0.00000 1.90651 A14 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A15 1.97613 -0.00000 0.00000 -0.00001 -0.00000 1.97613 A16 1.83551 -0.00000 -0.00000 -0.00001 -0.00001 1.83550 A17 1.90416 0.00000 0.00002 -0.00000 0.00002 1.90417 A18 1.92012 0.00000 -0.00002 0.00001 -0.00001 1.92011 A19 2.01364 -0.00000 0.00000 -0.00000 -0.00000 2.01364 A20 2.14923 0.00000 -0.00000 0.00001 0.00001 2.14923 A21 2.12031 -0.00000 -0.00000 -0.00000 -0.00001 2.12030 A22 2.16429 0.00000 -0.00000 0.00001 0.00001 2.16429 A23 2.14951 0.00000 0.00000 0.00000 0.00001 2.14952 A24 1.96938 -0.00000 -0.00000 -0.00001 -0.00001 1.96937 D1 -3.13860 -0.00000 -0.00001 -0.00001 -0.00002 -3.13862 D2 0.00767 -0.00000 -0.00002 -0.00000 -0.00002 0.00765 D3 0.00276 0.00000 -0.00000 0.00000 -0.00000 0.00276 D4 -3.13416 0.00000 -0.00002 0.00002 -0.00000 -3.13416 D5 -0.84688 -0.00000 -0.00045 0.00001 -0.00044 -0.84732 D6 1.15824 0.00000 -0.00045 0.00001 -0.00045 1.15780 D7 -2.99790 -0.00000 -0.00044 0.00000 -0.00044 -2.99834 D8 2.29912 -0.00000 -0.00046 0.00002 -0.00044 2.29868 D9 -1.97894 0.00000 -0.00046 0.00002 -0.00045 -1.97938 D10 0.14810 -0.00000 -0.00045 0.00001 -0.00044 0.14766 D11 -3.02855 0.00000 0.00016 0.00007 0.00023 -3.02832 D12 -1.02435 0.00000 0.00016 0.00006 0.00022 -1.02413 D13 1.12895 0.00000 0.00014 0.00008 0.00021 1.12916 D14 1.10140 -0.00000 0.00018 0.00006 0.00024 1.10164 D15 3.10559 -0.00000 0.00017 0.00005 0.00023 3.10582 D16 -1.02429 0.00000 0.00016 0.00006 0.00022 -1.02407 D17 -0.90280 0.00000 0.00018 0.00007 0.00025 -0.90255 D18 1.10140 -0.00000 0.00018 0.00006 0.00024 1.10163 D19 -3.02849 0.00000 0.00016 0.00007 0.00023 -3.02826 D20 0.14942 0.00000 -0.00046 0.00003 -0.00042 0.14900 D21 -2.99663 -0.00000 -0.00044 0.00002 -0.00042 -2.99705 D22 -1.97759 0.00000 -0.00047 0.00004 -0.00043 -1.97802 D23 1.15954 0.00000 -0.00045 0.00003 -0.00043 1.15912 D24 2.30046 0.00000 -0.00046 0.00004 -0.00042 2.30004 D25 -0.84559 -0.00000 -0.00045 0.00003 -0.00042 -0.84601 D26 0.00773 -0.00000 -0.00002 0.00000 -0.00002 0.00771 D27 -3.13410 0.00000 -0.00002 0.00002 -0.00000 -3.13410 D28 -3.13859 -0.00000 -0.00001 -0.00001 -0.00002 -3.13861 D29 0.00277 0.00000 -0.00000 0.00000 -0.00000 0.00277 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.315244D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0797 -DE/DX = 0.0 ! ! R3 R(1,4) 1.332 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5009 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1105 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1113 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5347 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1105 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5009 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.332 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8375 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.0045 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1581 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4848 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.141 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3737 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.0117 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.1029 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.2243 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.1666 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.7812 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2349 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2354 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.7803 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.2241 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.1668 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1002 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.0148 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3731 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.1416 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.4847 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.0045 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1581 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8374 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8284 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.4394 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1581 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5741 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -48.5227 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 66.3625 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -171.7672 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 131.7301 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -113.3847 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 8.4855 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -173.5231 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.691 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.6838 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.1054 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.9375 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.6877 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -51.7267 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.1053 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -173.5198 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 8.5611 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -171.6943 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -113.3077 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 66.4369 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 131.8068 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -48.4487 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.4428 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.5707 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8279 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 13 0.191 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:17 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758251 -0.589813 -0.029453 2 1 0 -3.320438 -0.016808 -0.750972 3 1 0 -3.315702 -1.424054 0.369214 4 6 0 -1.509336 -0.306499 0.336777 5 1 0 -0.977605 -0.916753 1.069676 6 6 0 -0.737960 0.858802 -0.210827 7 1 0 -0.812888 0.877296 -1.318614 8 1 0 -1.215670 1.803042 0.128710 9 6 0 0.737941 0.859086 0.210005 10 1 0 1.215445 1.803248 -0.130047 11 1 0 0.812848 0.878206 1.317781 12 6 0 1.509596 -0.306299 -0.337024 13 1 0 0.978461 -0.916284 -1.070576 14 6 0 2.758086 -0.589962 0.030384 15 1 0 3.319680 -0.017236 0.752586 16 1 0 3.315754 -1.424236 -0.367912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079341 0.000000 3 H 1.079650 1.798660 0.000000 4 C 1.331984 2.132419 2.124368 0.000000 5 H 2.117941 3.100568 2.492929 1.091919 0.000000 6 C 2.492581 2.779864 3.491795 1.500939 2.202206 7 H 2.756588 2.722029 3.795925 2.150983 2.991600 8 H 2.851373 2.918174 3.857736 2.140022 2.887798 9 C 3.792098 4.261585 4.655115 2.534741 2.614524 10 H 4.639733 4.926701 5.585340 3.477554 3.694213 11 H 4.089360 4.707954 4.821317 2.785396 2.547382 12 C 4.288298 4.856376 5.003164 3.093212 2.921922 13 H 3.892754 4.403605 4.557484 2.922604 2.899461 14 C 5.516662 6.155280 6.140148 4.287787 3.891312 15 H 6.154728 6.808219 6.793703 4.855508 4.401856 16 H 6.140387 6.794603 6.672298 5.002741 4.555999 6 7 8 9 10 6 C 0.000000 7 H 1.110472 0.000000 8 H 1.111342 1.764649 0.000000 9 C 1.534726 2.177631 2.171234 0.000000 10 H 2.171242 2.526700 2.444847 1.111344 0.000000 11 H 2.177618 3.097352 2.526676 1.110470 1.764650 12 C 2.534738 2.785381 3.477543 1.500938 2.139989 13 H 2.614613 2.547034 3.694216 2.202199 2.887319 14 C 3.792023 4.089560 4.639706 2.492587 2.851829 15 H 4.261460 4.708309 4.926665 2.779876 2.919076 16 H 4.655055 4.821469 5.585316 3.491800 3.858047 11 12 13 14 15 11 H 0.000000 12 C 2.151021 0.000000 13 H 2.991968 1.091919 0.000000 14 C 2.756240 1.331984 2.117939 0.000000 15 H 2.721299 2.132419 3.100567 1.079342 0.000000 16 H 3.795700 2.124369 2.492928 1.079651 1.798661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.84D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758036 -0.594120 -0.045797 2 1 0 -3.316027 -0.020699 -0.770235 3 1 0 -3.317786 -1.428595 0.349142 4 6 0 -1.511271 -0.311012 0.327846 5 1 0 -0.983802 -0.921690 1.063466 6 6 0 -0.736737 0.854610 -0.214592 7 1 0 -0.805230 0.873746 -1.322785 8 1 0 -1.216419 1.798650 0.122712 9 6 0 0.736694 0.854656 0.214805 10 1 0 1.216158 1.799017 -0.121920 11 1 0 0.805165 0.873134 1.323008 12 6 0 1.511523 -0.310408 -0.328409 13 1 0 0.984662 -0.919969 -1.065388 14 6 0 2.757860 -0.594277 0.046079 15 1 0 3.315245 -0.021968 0.771863 16 1 0 3.317839 -1.428317 -0.349455 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4989500 1.6197250 1.4725097 Leave Link 202 at Thu Oct 1 10:37:17 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 -- -1.05640 -0.99473 -0.92605 -0.80202 -0.73040 Alpha occ. eigenvalues -- -0.71121 -0.58850 -0.56488 -0.56026 -0.54379 Alpha occ. eigenvalues -- -0.49018 -0.48179 -0.45379 -0.43911 -0.42912 Alpha occ. eigenvalues -- -0.36997 -0.36858 Alpha virt. eigenvalues -- 0.04511 0.04787 0.14497 0.15415 0.16164 Alpha virt. eigenvalues -- 0.20195 0.20821 0.21022 0.21276 0.22145 Alpha virt. eigenvalues -- 0.22145 0.22786 0.22808 0.24046 0.24165 Alpha virt. eigenvalues -- 0.24539 0.24594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.396912 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847469 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846266 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.060107 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862191 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.285352 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 0.849889 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851810 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.285356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851808 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849890 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.060115 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 0.862201 0.000000 0.000000 0.000000 14 C 0.000000 4.396898 0.000000 0.000000 15 H 0.000000 0.000000 0.847468 0.000000 16 H 0.000000 0.000000 0.000000 0.846267 Mulliken charges: 1 1 C -0.396912 2 H 0.152531 3 H 0.153734 4 C -0.060107 5 H 0.137809 6 C -0.285352 7 H 0.150111 8 H 0.148190 9 C -0.285356 10 H 0.148192 11 H 0.150110 12 C -0.060115 13 H 0.137799 14 C -0.396898 15 H 0.152532 16 H 0.153733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090647 4 C 0.077702 6 C 0.012949 9 C 0.012946 12 C 0.077684 14 C -0.090634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.6422 Z= -0.0002 Tot= 0.6422 N-N= 1.370495064118D+02 E-N=-2.024175114465D+02 KE=-5.059992598470D+01 Leave Link 601 at Thu Oct 1 10:37:17 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 gauche4 pm6\\0,1\C,-2.758251056,-0.5898126774,-0. 0294530902\H,-3.3204376634,-0.0168078625,-0.7509715135\H,-3.3157018289 ,-1.4240537532,0.3692141518\C,-1.5093356651,-0.3064986175,0.3367774077 \H,-0.9776052549,-0.9167530582,1.0696757044\C,-0.7379597232,0.85880224 46,-0.210826746\H,-0.8128880345,0.8772956278,-1.3186136126\H,-1.215669 8682,1.8030420756,0.1287099196\C,0.7379410777,0.8590861576,0.210005458 8\H,1.2154450645,1.8032476762,-0.130046698\H,0.8128476686,0.8782064806 ,1.3177807022\C,1.5095963462,-0.306299175,-0.3370235563\H,0.9784608481 ,-0.9162841807,-1.070576298\C,2.7580863214,-0.5899616589,0.0303842551\ H,3.3196796566,-0.0172357042,0.7525864683\H,3.3157541111,-1.4242355749 ,-0.3679115534\\Version=ES64L-G16RevC.01\State=1-A\HF=0.0299986\RMSD=6 .612e-09\RMSF=6.140e-07\Dipole=0.0000622,0.252647,-0.0002067\PG=C01 [X (C6H10)]\\@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Leave Link 9999 at Thu Oct 1 10:37:17 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 Job cpu time: 0 days 0 hours 5 minutes 57.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:37:17 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 10:37:17 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_gauche4.chk" --------------------- hexadiene gauche4 pm6 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-2.758251056,-0.5898126774,-0.0294530902 H,0,-3.3204376634,-0.0168078625,-0.7509715135 H,0,-3.3157018289,-1.4240537532,0.3692141518 C,0,-1.5093356651,-0.3064986175,0.3367774077 H,0,-0.9776052549,-0.9167530582,1.0696757044 C,0,-0.7379597232,0.8588022446,-0.210826746 H,0,-0.8128880345,0.8772956278,-1.3186136126 H,0,-1.2156698682,1.8030420756,0.1287099196 C,0,0.7379410777,0.8590861576,0.2100054588 H,0,1.2154450645,1.8032476762,-0.130046698 H,0,0.8128476686,0.8782064806,1.3177807022 C,0,1.5095963462,-0.306299175,-0.3370235563 H,0,0.9784608481,-0.9162841807,-1.070576298 C,0,2.7580863214,-0.5899616589,0.0303842551 H,0,3.3196796566,-0.0172357042,0.7525864683 H,0,3.3157541111,-1.4242355749,-0.3679115534 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 10:37:17 2020, MaxMem= 8126464000 cpu: 8.5 elap: 0.5 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0797 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.332 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1105 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1113 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5347 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5009 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.332 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.8375 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.0045 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.1581 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4848 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.141 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.3737 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 110.0117 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 109.1029 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 113.2243 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.1666 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.7812 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.2349 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.2354 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.7803 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 113.2241 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.1668 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.1002 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 110.0148 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.3731 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 123.1416 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 121.4847 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 124.0045 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 123.1581 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.8374 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.8284 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.4394 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.1581 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.5741 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -48.5227 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 66.3625 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) -171.7672 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 131.7301 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -113.3847 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 8.4855 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) -173.5231 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -58.691 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 64.6838 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) 63.1054 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 177.9375 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) -58.6877 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -51.7267 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 63.1053 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -173.5198 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 8.5611 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -171.6943 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -113.3077 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 66.4369 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 131.8068 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -48.4487 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 0.4428 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -179.5707 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.8279 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.1586 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 10:37:17 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758251 -0.589813 -0.029453 2 1 0 -3.320438 -0.016808 -0.750972 3 1 0 -3.315702 -1.424054 0.369214 4 6 0 -1.509336 -0.306499 0.336777 5 1 0 -0.977605 -0.916753 1.069676 6 6 0 -0.737960 0.858802 -0.210827 7 1 0 -0.812888 0.877296 -1.318614 8 1 0 -1.215670 1.803042 0.128710 9 6 0 0.737941 0.859086 0.210005 10 1 0 1.215445 1.803248 -0.130047 11 1 0 0.812848 0.878206 1.317781 12 6 0 1.509596 -0.306299 -0.337024 13 1 0 0.978461 -0.916284 -1.070576 14 6 0 2.758086 -0.589962 0.030384 15 1 0 3.319680 -0.017236 0.752586 16 1 0 3.315754 -1.424236 -0.367912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079341 0.000000 3 H 1.079650 1.798660 0.000000 4 C 1.331984 2.132419 2.124368 0.000000 5 H 2.117941 3.100568 2.492929 1.091919 0.000000 6 C 2.492581 2.779864 3.491795 1.500939 2.202206 7 H 2.756588 2.722029 3.795925 2.150983 2.991600 8 H 2.851373 2.918174 3.857736 2.140022 2.887798 9 C 3.792098 4.261585 4.655115 2.534741 2.614524 10 H 4.639733 4.926701 5.585340 3.477554 3.694213 11 H 4.089360 4.707954 4.821317 2.785396 2.547382 12 C 4.288298 4.856376 5.003164 3.093212 2.921922 13 H 3.892754 4.403605 4.557484 2.922604 2.899461 14 C 5.516662 6.155280 6.140148 4.287787 3.891312 15 H 6.154728 6.808219 6.793703 4.855508 4.401856 16 H 6.140387 6.794603 6.672298 5.002741 4.555999 6 7 8 9 10 6 C 0.000000 7 H 1.110472 0.000000 8 H 1.111342 1.764649 0.000000 9 C 1.534726 2.177631 2.171234 0.000000 10 H 2.171242 2.526700 2.444847 1.111344 0.000000 11 H 2.177618 3.097352 2.526676 1.110470 1.764650 12 C 2.534738 2.785381 3.477543 1.500938 2.139989 13 H 2.614613 2.547034 3.694216 2.202199 2.887319 14 C 3.792023 4.089560 4.639706 2.492587 2.851829 15 H 4.261460 4.708309 4.926665 2.779876 2.919076 16 H 4.655055 4.821469 5.585316 3.491800 3.858047 11 12 13 14 15 11 H 0.000000 12 C 2.151021 0.000000 13 H 2.991968 1.091919 0.000000 14 C 2.756240 1.331984 2.117939 0.000000 15 H 2.721299 2.132419 3.100567 1.079342 0.000000 16 H 3.795700 2.124369 2.492928 1.079651 1.798661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 8.01D-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 -2.758036 -0.594120 -0.045797 2 1 0 -3.316027 -0.020699 -0.770235 3 1 0 -3.317786 -1.428595 0.349142 4 6 0 -1.511271 -0.311012 0.327846 5 1 0 -0.983802 -0.921690 1.063466 6 6 0 -0.736737 0.854610 -0.214592 7 1 0 -0.805230 0.873746 -1.322785 8 1 0 -1.216419 1.798650 0.122712 9 6 0 0.736694 0.854656 0.214805 10 1 0 1.216158 1.799017 -0.121920 11 1 0 0.805165 0.873134 1.323008 12 6 0 1.511523 -0.310408 -0.328409 13 1 0 0.984662 -0.919969 -1.065388 14 6 0 2.757860 -0.594277 0.046079 15 1 0 3.315245 -0.021968 0.771863 16 1 0 3.317839 -1.428317 -0.349455 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4989500 1.6197250 1.4725097 Leave Link 202 at Thu Oct 1 10:37:17 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= 101.938860146 ECS= 2.824619586 EG= 0.286602205 EHC= 0.000480938 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.050562875 EAtT= 31.998943537 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0495064118 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 10:37:18 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:37:18 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:37:18 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_gauche4.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 10:37:18 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.299986127327543E-01 DIIS: error= 2.41D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.299986127327543E-01 IErMin= 1 ErrMin= 2.41D-09 ErrMax= 2.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-16 BMatP= 3.95D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=1.37D-09 MaxDP=1.34D-08 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299986127328E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0006 KE=-5.059992594209D+01 PE=-2.024175114892D+02 EE= 1.159979296321D+02 Leave Link 502 at Thu Oct 1 10:37:18 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l801.exe) Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Leave Link 801 at Thu Oct 1 10:37:19 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 10:37:19 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 10:37:20 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 8126403340. G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth=40 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Oct 1 10:37:20 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Keep J ints in memory in canonical form, NReq=863993. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8126464000 using IRadAn= 1. Solving linear equations separately, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.89D-01 Max=2.86D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.10D-02 Max=1.57D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.71D-03 Max=3.66D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.90D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=8.65D-05 Max=4.44D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.11D-05 Max=5.04D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.37D-06 Max=8.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.79D-07 Max=8.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.69D-08 Max=7.27D-08 NDo= 15 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=8.13D-09 NDo= 2 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.62 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 10:37:20 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05640 -0.99473 -0.92605 -0.80202 -0.73040 Alpha occ. eigenvalues -- -0.71121 -0.58850 -0.56488 -0.56026 -0.54379 Alpha occ. eigenvalues -- -0.49018 -0.48179 -0.45379 -0.43911 -0.42912 Alpha occ. eigenvalues -- -0.36997 -0.36858 Alpha virt. eigenvalues -- 0.04511 0.04787 0.14497 0.15415 0.16164 Alpha virt. eigenvalues -- 0.20195 0.20821 0.21022 0.21276 0.22145 Alpha virt. eigenvalues -- 0.22145 0.22786 0.22808 0.24046 0.24165 Alpha virt. eigenvalues -- 0.24539 0.24594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.396912 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847469 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846266 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.060107 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862191 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.285352 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 0.849889 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851810 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.285356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851808 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849890 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.060115 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 0.862201 0.000000 0.000000 0.000000 14 C 0.000000 4.396898 0.000000 0.000000 15 H 0.000000 0.000000 0.847468 0.000000 16 H 0.000000 0.000000 0.000000 0.846267 Mulliken charges: 1 1 C -0.396912 2 H 0.152531 3 H 0.153734 4 C -0.060107 5 H 0.137809 6 C -0.285352 7 H 0.150111 8 H 0.148190 9 C -0.285356 10 H 0.148192 11 H 0.150110 12 C -0.060115 13 H 0.137799 14 C -0.396898 15 H 0.152532 16 H 0.153733 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090647 4 C 0.077702 6 C 0.012949 9 C 0.012946 12 C 0.077684 14 C -0.090634 APT charges: 1 1 C -0.538759 2 H 0.186768 3 H 0.191354 4 C 0.066666 5 H 0.135917 6 C -0.322964 7 H 0.142369 8 H 0.138642 9 C -0.322978 10 H 0.138646 11 H 0.142374 12 C 0.066650 13 H 0.135909 14 C -0.538737 15 H 0.186767 16 H 0.191360 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.160636 4 C 0.202583 6 C -0.041953 9 C -0.041957 12 C 0.202558 14 C -0.160609 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.6422 Z= -0.0002 Tot= 0.6422 N-N= 1.370495064118D+02 E-N=-2.024175114933D+02 KE=-5.059992594209D+01 Exact polarizability: 76.693 -0.014 34.805 12.072 -0.005 28.377 Approx polarizability: 47.758 -0.011 23.048 9.324 -0.004 20.113 Leave Link 601 at Thu Oct 1 10:37:20 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Thu Oct 1 10:37:20 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 10:37:20 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 10:37:20 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 6.13007002D-05 2.52646998D-01-5.96918335D-05 Polarizability= 7.66929684D+01-1.41579164D-02 3.48050264D+01 1.20723228D+01-4.77530246D-03 2.83765798D+01 HyperPolar = 3.35380455D-02-3.64857867D+01-6.38028041D-03 -1.81935637D+01-1.16325733D-02 1.38209219D+01 -6.34425983D-05-1.23412218D-02 2.35557423D+00 -8.68427687D-03 Full mass-weighted force constant matrix: Low frequencies --- -19.9638 -1.7843 -0.4267 -0.2939 0.2114 0.8371 Low frequencies --- 1.3187 13.4416 107.0129 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1265352 51.0482623 34.5858332 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 -- -19.9600 13.4320 107.0129 Red. masses -- 1.9472 2.5977 1.7754 Frc consts -- 0.0005 0.0003 0.0120 IR Inten -- 0.5387 0.3048 0.0103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.13 -0.14 0.15 0.06 -0.04 0.01 -0.01 2 1 -0.18 0.23 0.37 -0.18 0.32 0.23 0.08 -0.15 -0.23 3 1 0.00 -0.00 0.08 -0.19 0.17 0.03 -0.13 0.13 0.11 4 6 0.05 -0.09 -0.09 -0.05 -0.06 -0.09 -0.09 0.07 0.11 5 1 0.19 -0.27 -0.34 -0.02 -0.23 -0.25 -0.21 0.23 0.33 6 6 -0.00 -0.03 -0.04 0.02 -0.09 -0.06 0.01 -0.08 -0.05 7 1 -0.01 0.01 -0.04 0.11 -0.14 -0.07 0.09 -0.26 -0.06 8 1 -0.05 -0.06 -0.01 0.01 -0.07 -0.15 0.04 0.01 -0.24 9 6 -0.00 0.03 -0.04 -0.02 -0.09 0.06 -0.01 -0.08 0.05 10 1 -0.05 0.06 -0.01 -0.01 -0.07 0.15 -0.04 0.01 0.24 11 1 -0.01 -0.01 -0.04 -0.11 -0.15 0.07 -0.09 -0.26 0.06 12 6 0.05 0.09 -0.09 0.05 -0.06 0.09 0.09 0.07 -0.11 13 1 0.19 0.27 -0.34 0.01 -0.23 0.25 0.21 0.23 -0.33 14 6 -0.04 -0.05 0.13 0.14 0.15 -0.06 0.04 0.01 0.01 15 1 -0.18 -0.23 0.37 0.18 0.32 -0.23 -0.08 -0.15 0.23 16 1 0.00 0.00 0.08 0.19 0.17 -0.03 0.13 0.13 -0.11 4 5 6 A A A Frequencies -- 241.5681 327.9949 384.7544 Red. masses -- 2.1854 2.2296 2.9556 Frc consts -- 0.0751 0.1413 0.2578 IR Inten -- 0.9441 2.3675 0.0920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.07 0.01 -0.08 0.06 -0.16 -0.13 0.03 2 1 0.06 0.15 -0.10 -0.20 -0.19 0.13 -0.37 -0.30 0.07 3 1 -0.18 0.09 -0.19 0.22 -0.18 0.15 0.06 -0.22 0.17 4 6 -0.08 -0.05 0.07 -0.00 0.12 -0.08 -0.16 0.08 -0.10 5 1 -0.15 -0.09 0.08 0.09 0.14 -0.11 -0.12 0.09 -0.09 6 6 -0.04 -0.03 0.16 -0.02 0.16 -0.02 -0.04 0.06 0.02 7 1 -0.25 0.16 0.17 -0.09 0.35 0.00 -0.05 0.19 0.02 8 1 0.05 -0.07 0.41 0.12 0.15 0.19 0.03 0.06 0.14 9 6 0.04 -0.03 -0.16 -0.02 -0.16 -0.02 0.04 0.06 -0.02 10 1 -0.05 -0.07 -0.41 0.12 -0.15 0.19 -0.03 0.06 -0.14 11 1 0.25 0.16 -0.17 -0.09 -0.35 0.00 0.05 0.19 -0.02 12 6 0.08 -0.05 -0.07 -0.00 -0.12 -0.08 0.16 0.08 0.10 13 1 0.15 -0.09 -0.08 0.09 -0.14 -0.11 0.12 0.09 0.09 14 6 0.06 0.06 0.07 0.01 0.08 0.06 0.16 -0.13 -0.03 15 1 -0.06 0.15 0.10 -0.20 0.19 0.13 0.37 -0.30 -0.07 16 1 0.18 0.09 0.19 0.22 0.18 0.15 -0.06 -0.22 -0.17 7 8 9 A A A Frequencies -- 537.5053 552.4927 554.9618 Red. masses -- 1.8402 1.5025 1.2171 Frc consts -- 0.3132 0.2702 0.2209 IR Inten -- 4.1960 13.7109 5.4084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.02 -0.05 -0.04 -0.02 0.00 -0.02 -0.02 2 1 -0.05 -0.31 -0.21 -0.24 0.05 0.22 -0.12 0.21 0.25 3 1 -0.14 0.19 0.41 0.17 -0.29 -0.22 0.16 -0.30 -0.38 4 6 -0.03 -0.03 -0.10 -0.07 0.06 0.01 -0.04 0.04 0.07 5 1 -0.14 0.04 0.06 -0.04 -0.07 -0.11 0.03 -0.08 -0.08 6 6 0.12 -0.05 0.04 0.09 -0.03 0.04 -0.01 0.00 0.01 7 1 0.18 0.08 0.04 0.24 -0.28 0.01 0.01 -0.20 -0.00 8 1 0.08 -0.10 0.13 0.10 0.07 -0.25 0.02 0.08 -0.18 9 6 0.12 0.05 0.04 0.09 0.03 0.04 0.01 0.00 -0.01 10 1 0.08 0.10 0.13 0.10 -0.07 -0.24 -0.03 0.08 0.19 11 1 0.18 -0.08 0.04 0.24 0.27 0.01 -0.02 -0.21 -0.00 12 6 -0.03 0.03 -0.10 -0.07 -0.05 0.00 0.04 0.04 -0.07 13 1 -0.14 -0.05 0.06 -0.04 0.06 -0.10 -0.02 -0.09 0.08 14 6 -0.08 0.03 0.02 -0.05 0.04 -0.02 0.00 -0.02 0.02 15 1 -0.05 0.31 -0.21 -0.23 -0.04 0.20 0.13 0.21 -0.26 16 1 -0.14 -0.19 0.41 0.16 0.28 -0.20 -0.16 -0.31 0.39 10 11 12 A A A Frequencies -- 834.4914 868.1650 916.8984 Red. masses -- 1.4030 1.4753 1.4220 Frc consts -- 0.5756 0.6551 0.7043 IR Inten -- 29.9789 8.9018 17.9802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.03 -0.05 0.00 -0.04 -0.06 0.05 2 1 -0.04 0.14 0.15 0.17 -0.04 -0.16 0.22 0.26 0.06 3 1 0.01 -0.16 -0.25 -0.27 0.17 0.08 -0.29 -0.02 -0.31 4 6 -0.02 -0.02 0.03 -0.02 -0.04 0.03 -0.01 -0.05 -0.01 5 1 -0.13 0.13 0.22 0.13 -0.22 -0.24 0.00 0.25 0.23 6 6 0.07 -0.06 -0.08 -0.05 0.10 0.05 -0.03 0.05 -0.08 7 1 -0.19 0.27 -0.03 0.04 -0.26 0.02 0.05 0.20 -0.05 8 1 0.14 -0.15 0.35 -0.13 0.14 -0.30 -0.11 -0.04 0.04 9 6 0.07 0.06 -0.08 0.05 0.10 -0.05 0.03 0.05 0.08 10 1 0.14 0.15 0.35 0.13 0.14 0.30 0.11 -0.04 -0.04 11 1 -0.19 -0.27 -0.03 -0.04 -0.26 -0.02 -0.05 0.20 0.05 12 6 -0.02 0.02 0.03 0.02 -0.04 -0.03 0.01 -0.05 0.01 13 1 -0.13 -0.13 0.22 -0.13 -0.22 0.24 -0.00 0.25 -0.22 14 6 -0.03 0.01 0.01 0.03 -0.05 -0.00 0.04 -0.06 -0.05 15 1 -0.04 -0.15 0.14 -0.17 -0.04 0.16 -0.22 0.26 -0.06 16 1 0.01 0.16 -0.25 0.27 0.17 -0.08 0.29 -0.02 0.31 13 14 15 A A A Frequencies -- 940.3981 971.6836 999.6720 Red. masses -- 1.3936 1.3398 1.4830 Frc consts -- 0.7261 0.7453 0.8732 IR Inten -- 16.1887 0.5174 2.6042 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.03 0.01 0.03 -0.04 -0.01 0.04 -0.02 2 1 -0.29 -0.11 0.11 -0.13 -0.22 -0.10 -0.21 -0.01 0.12 3 1 0.39 -0.12 0.12 0.18 0.01 0.19 0.15 -0.05 0.06 4 6 0.04 0.00 -0.04 -0.02 0.04 0.08 0.04 -0.08 -0.05 5 1 -0.18 0.15 0.25 0.07 -0.35 -0.32 -0.25 0.20 0.38 6 6 -0.04 -0.05 0.03 0.01 -0.06 -0.03 -0.03 0.05 0.08 7 1 0.02 -0.02 0.02 -0.27 -0.00 0.01 0.07 -0.21 0.04 8 1 -0.24 -0.13 0.01 0.10 -0.05 0.15 -0.23 0.01 -0.19 9 6 -0.04 0.05 0.03 0.01 0.06 -0.03 0.03 0.05 -0.08 10 1 -0.24 0.13 0.01 0.10 0.05 0.15 0.23 0.01 0.19 11 1 0.02 0.02 0.02 -0.27 0.00 0.01 -0.07 -0.21 -0.04 12 6 0.04 -0.00 -0.04 -0.02 -0.04 0.08 -0.04 -0.08 0.05 13 1 -0.18 -0.15 0.25 0.07 0.35 -0.32 0.25 0.20 -0.38 14 6 0.03 -0.08 -0.03 0.01 -0.03 -0.04 0.01 0.04 0.02 15 1 -0.29 0.11 0.11 -0.13 0.22 -0.10 0.21 -0.01 -0.12 16 1 0.39 0.12 0.13 0.18 -0.01 0.19 -0.15 -0.05 -0.06 16 17 18 A A A Frequencies -- 1039.2579 1039.6448 1111.0275 Red. masses -- 1.3040 1.3179 1.6610 Frc consts -- 0.8298 0.8393 1.2080 IR Inten -- 134.5208 72.5187 9.8010 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.09 -0.04 0.07 0.08 -0.00 0.03 -0.05 2 1 -0.20 0.29 0.38 0.16 -0.31 -0.37 -0.20 -0.11 0.03 3 1 -0.15 0.26 0.35 0.18 -0.27 -0.33 0.13 -0.01 0.12 4 6 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.02 -0.04 0.10 5 1 -0.04 0.03 0.06 0.01 -0.05 -0.04 0.01 -0.17 -0.06 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.03 -0.09 7 1 -0.06 -0.02 0.00 0.03 0.00 0.00 0.05 0.22 -0.06 8 1 0.05 0.02 0.01 -0.07 -0.02 -0.02 -0.48 -0.24 0.05 9 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 0.03 0.09 10 1 0.05 -0.02 0.01 0.07 -0.02 0.02 0.49 -0.24 -0.05 11 1 -0.06 0.02 0.00 -0.03 0.00 -0.00 -0.05 0.23 0.06 12 6 -0.01 -0.01 0.02 -0.01 -0.02 0.01 0.02 -0.03 -0.10 13 1 -0.04 -0.03 0.06 -0.01 -0.05 0.04 -0.02 -0.17 0.06 14 6 0.04 0.06 -0.09 0.04 0.07 -0.08 0.00 0.03 0.05 15 1 -0.20 -0.29 0.37 -0.16 -0.31 0.37 0.20 -0.10 -0.03 16 1 -0.15 -0.26 0.35 -0.18 -0.27 0.33 -0.13 -0.01 -0.12 19 20 21 A A A Frequencies -- 1111.2989 1165.4944 1207.7851 Red. masses -- 1.2777 1.5894 1.7192 Frc consts -- 0.9297 1.2721 1.4776 IR Inten -- 2.0346 0.9742 2.0330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.00 0.00 -0.03 0.01 -0.02 0.02 -0.03 2 1 -0.09 -0.09 -0.02 0.06 0.05 0.02 -0.19 -0.13 0.02 3 1 0.06 -0.04 0.00 -0.07 0.01 -0.02 0.05 -0.02 0.05 4 6 0.02 -0.09 -0.02 -0.01 0.04 0.01 -0.01 -0.10 0.10 5 1 -0.15 -0.01 0.17 -0.13 -0.13 -0.03 -0.14 -0.22 0.06 6 6 0.01 0.05 0.01 0.13 -0.00 0.08 0.02 0.09 -0.06 7 1 -0.35 -0.22 0.03 0.56 0.16 0.03 0.38 0.38 -0.06 8 1 0.41 0.27 -0.10 -0.25 -0.16 0.03 -0.06 0.07 -0.18 9 6 0.01 -0.05 0.01 -0.13 -0.00 -0.08 0.02 -0.09 -0.06 10 1 0.40 -0.27 -0.10 0.25 -0.16 -0.03 -0.06 -0.07 -0.18 11 1 -0.35 0.22 0.03 -0.56 0.16 -0.03 0.38 -0.38 -0.06 12 6 0.02 0.09 -0.02 0.01 0.04 -0.01 -0.01 0.10 0.10 13 1 -0.15 0.01 0.16 0.13 -0.13 0.03 -0.14 0.22 0.06 14 6 -0.02 -0.02 -0.00 -0.00 -0.03 -0.01 -0.02 -0.02 -0.03 15 1 -0.09 0.09 -0.02 -0.06 0.05 -0.02 -0.19 0.13 0.02 16 1 0.06 0.04 0.01 0.07 0.01 0.02 0.05 0.02 0.05 22 23 24 A A A Frequencies -- 1221.6841 1252.3659 1256.8216 Red. masses -- 1.5043 1.1750 1.2208 Frc consts -- 1.3229 1.0858 1.1362 IR Inten -- 1.0722 24.1223 50.8994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.01 2 1 -0.14 -0.10 0.02 -0.09 -0.05 -0.00 0.06 0.04 -0.00 3 1 -0.01 -0.01 -0.00 0.03 -0.01 0.02 -0.01 0.01 -0.01 4 6 0.01 -0.08 0.06 -0.01 -0.04 0.02 0.00 0.04 -0.02 5 1 -0.22 -0.22 0.09 0.20 0.13 -0.01 0.04 0.05 -0.03 6 6 0.09 0.06 -0.03 -0.02 0.06 -0.04 -0.01 -0.07 0.05 7 1 -0.06 0.33 -0.01 0.26 -0.39 -0.05 -0.26 0.38 0.05 8 1 0.34 0.26 -0.22 0.07 -0.09 0.43 -0.23 0.02 -0.46 9 6 -0.09 0.06 0.03 -0.02 -0.06 -0.04 0.01 -0.07 -0.05 10 1 -0.34 0.26 0.22 0.07 0.09 0.43 0.23 0.02 0.46 11 1 0.06 0.33 0.01 0.26 0.39 -0.05 0.26 0.38 -0.05 12 6 -0.01 -0.08 -0.06 -0.01 0.04 0.02 -0.00 0.04 0.02 13 1 0.22 -0.22 -0.09 0.20 -0.13 -0.01 -0.04 0.05 0.03 14 6 0.02 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 15 1 0.14 -0.10 -0.02 -0.09 0.05 -0.00 -0.06 0.04 0.00 16 1 0.01 -0.01 0.00 0.03 0.01 0.02 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1279.7769 1291.3601 1302.5846 Red. masses -- 1.2826 1.1499 1.3124 Frc consts -- 1.2376 1.1298 1.3120 IR Inten -- 1.6538 1.9122 1.2456 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.02 2 1 0.02 -0.00 0.02 -0.14 -0.08 -0.01 -0.28 -0.20 0.02 3 1 -0.10 0.02 -0.07 -0.01 0.01 -0.01 -0.18 0.06 -0.13 4 6 0.01 0.04 -0.02 -0.01 -0.04 0.02 -0.00 -0.03 0.03 5 1 -0.31 -0.21 0.01 0.50 0.35 -0.04 0.44 0.29 -0.04 6 6 0.09 0.03 -0.03 -0.00 -0.05 0.02 0.10 0.01 0.01 7 1 -0.45 -0.22 -0.01 -0.03 0.20 0.03 -0.13 -0.07 0.02 8 1 -0.23 -0.15 0.08 0.11 0.09 -0.16 -0.08 -0.07 0.00 9 6 -0.09 0.03 0.03 -0.00 0.05 0.02 -0.10 0.01 -0.01 10 1 0.23 -0.15 -0.08 0.11 -0.08 -0.16 0.08 -0.07 -0.00 11 1 0.45 -0.22 0.01 -0.03 -0.20 0.03 0.13 -0.07 -0.02 12 6 -0.01 0.04 0.02 -0.01 0.04 0.02 0.00 -0.03 -0.03 13 1 0.31 -0.21 -0.01 0.50 -0.35 -0.04 -0.44 0.29 0.04 14 6 -0.01 -0.02 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.02 15 1 -0.02 -0.00 -0.02 -0.14 0.08 -0.01 0.28 -0.20 -0.02 16 1 0.10 0.02 0.07 -0.01 -0.01 -0.01 0.18 0.06 0.13 28 29 30 A A A Frequencies -- 1311.3152 1342.3501 1349.4229 Red. masses -- 1.2018 1.3158 1.3628 Frc consts -- 1.2176 1.3969 1.4621 IR Inten -- 44.7072 0.0152 4.5558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.06 -0.00 -0.02 -0.05 -0.01 -0.02 2 1 0.28 0.22 -0.04 0.32 0.29 -0.08 0.27 0.25 -0.07 3 1 0.28 -0.09 0.20 0.37 -0.15 0.29 0.31 -0.13 0.25 4 6 -0.02 -0.00 -0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.02 5 1 -0.04 -0.02 -0.01 0.15 0.11 -0.02 0.11 0.08 -0.01 6 6 -0.07 -0.06 -0.00 0.07 0.03 -0.01 0.07 0.07 -0.00 7 1 0.27 0.11 -0.02 -0.13 -0.04 0.01 -0.22 -0.05 0.02 8 1 0.36 0.15 0.05 -0.04 -0.02 -0.00 -0.28 -0.10 -0.08 9 6 -0.07 0.06 -0.00 -0.07 0.03 0.01 0.07 -0.07 -0.00 10 1 0.36 -0.15 0.05 0.04 -0.02 0.00 -0.28 0.10 -0.08 11 1 0.27 -0.11 -0.02 0.13 -0.04 -0.01 -0.22 0.05 0.02 12 6 -0.02 0.00 -0.01 0.04 -0.04 -0.01 -0.04 0.04 0.02 13 1 -0.04 0.02 -0.01 -0.15 0.11 0.02 0.11 -0.08 -0.01 14 6 -0.00 0.00 -0.00 0.06 -0.00 0.02 -0.05 0.01 -0.02 15 1 0.28 -0.22 -0.04 -0.32 0.29 0.08 0.27 -0.25 -0.07 16 1 0.28 0.09 0.20 -0.37 -0.15 -0.29 0.31 0.13 0.25 31 32 33 A A A Frequencies -- 1787.4342 1788.0271 2660.9419 Red. masses -- 8.8966 8.9202 1.0793 Frc consts -- 16.7468 16.8024 4.5027 IR Inten -- 31.3917 7.1111 25.5463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.37 -0.09 -0.11 0.37 0.09 0.11 0.00 -0.00 0.00 2 1 -0.08 0.15 -0.15 0.08 -0.15 0.15 -0.00 0.00 -0.00 3 1 -0.09 -0.16 0.09 0.09 0.16 -0.09 0.00 0.00 -0.00 4 6 0.42 0.14 0.09 -0.42 -0.14 -0.09 0.00 -0.00 -0.00 5 1 0.05 -0.14 0.14 -0.06 0.14 -0.14 -0.00 0.00 -0.00 6 6 -0.04 -0.03 0.01 0.03 0.04 -0.01 0.01 -0.03 -0.05 7 1 0.05 -0.00 -0.02 -0.04 0.01 0.02 0.04 -0.03 0.52 8 1 0.01 0.03 0.05 -0.01 -0.00 -0.04 -0.20 0.41 0.12 9 6 -0.04 0.03 0.01 -0.03 0.04 0.01 -0.01 -0.03 0.05 10 1 0.01 -0.03 0.05 0.01 -0.00 0.04 0.20 0.41 -0.12 11 1 0.05 0.00 -0.02 0.04 0.01 -0.02 -0.04 -0.03 -0.52 12 6 0.42 -0.14 0.09 0.42 -0.14 0.09 -0.00 -0.00 0.00 13 1 0.05 0.14 0.14 0.06 0.14 0.14 0.00 0.00 0.00 14 6 -0.37 0.09 -0.11 -0.37 0.09 -0.11 -0.00 -0.00 -0.00 15 1 -0.08 -0.15 -0.15 -0.08 -0.15 -0.16 0.00 0.00 0.00 16 1 -0.09 0.16 0.09 -0.09 0.16 0.09 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 2669.7026 2724.0704 2724.4185 Red. masses -- 1.0843 1.0723 1.0749 Frc consts -- 4.5533 4.6882 4.7009 IR Inten -- 67.3997 40.4482 20.9818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.03 0.03 0.00 -0.04 0.03 2 1 -0.00 0.00 -0.00 -0.20 0.18 -0.24 -0.21 0.18 -0.25 3 1 0.00 0.00 -0.00 0.21 0.27 -0.12 0.21 0.28 -0.12 4 6 -0.00 0.00 0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.02 5 1 0.01 -0.01 0.01 0.21 -0.24 0.29 0.21 -0.24 0.29 6 6 -0.02 0.03 0.05 0.00 -0.01 0.00 0.01 -0.01 0.01 7 1 -0.04 0.03 -0.44 -0.01 0.00 -0.15 -0.01 0.00 -0.14 8 1 0.24 -0.47 -0.14 -0.07 0.14 0.05 -0.06 0.11 0.04 9 6 -0.02 -0.03 0.05 -0.00 -0.01 -0.00 0.01 0.01 0.01 10 1 0.24 0.47 -0.14 0.07 0.14 -0.05 -0.06 -0.11 0.04 11 1 -0.04 -0.03 -0.44 0.01 -0.00 0.15 -0.01 -0.00 -0.14 12 6 -0.00 -0.00 0.00 0.02 0.01 0.02 -0.02 -0.01 -0.02 13 1 0.01 0.01 0.01 -0.21 -0.24 -0.29 0.21 0.24 0.29 14 6 -0.00 0.00 0.00 -0.00 -0.03 -0.03 0.00 0.04 0.03 15 1 -0.00 -0.00 -0.00 0.20 0.18 0.24 -0.21 -0.18 -0.25 16 1 0.00 -0.00 -0.00 -0.20 0.27 0.12 0.21 -0.28 -0.12 37 38 39 A A A Frequencies -- 2735.3519 2737.0000 2753.8404 Red. masses -- 1.0565 1.0633 1.0817 Frc consts -- 4.6574 4.6932 4.8330 IR Inten -- 0.9933 1.1148 102.1176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 -0.00 -0.02 0.02 -0.00 -0.02 0.02 2 1 -0.15 0.13 -0.17 -0.14 0.12 -0.17 -0.12 0.09 -0.13 3 1 0.13 0.17 -0.07 0.13 0.18 -0.08 0.15 0.20 -0.09 4 6 0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.03 0.03 5 1 -0.06 0.06 -0.08 -0.09 0.10 -0.12 -0.27 0.30 -0.37 6 6 -0.01 0.03 -0.02 -0.02 0.02 -0.02 0.01 -0.02 0.01 7 1 0.02 0.00 0.40 0.03 -0.00 0.45 -0.01 0.00 -0.20 8 1 0.19 -0.38 -0.14 0.16 -0.32 -0.12 -0.09 0.19 0.07 9 6 0.01 0.03 0.02 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 10 1 -0.19 -0.38 0.14 0.16 0.32 -0.12 0.09 0.19 -0.07 11 1 -0.02 0.00 -0.40 0.03 0.00 0.45 0.01 0.00 0.20 12 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.03 -0.03 13 1 0.06 0.06 0.08 -0.09 -0.10 -0.12 0.26 0.30 0.37 14 6 -0.00 -0.02 -0.02 -0.00 0.02 0.02 0.00 -0.02 -0.02 15 1 0.15 0.13 0.17 -0.14 -0.12 -0.17 0.11 0.09 0.13 16 1 -0.13 0.17 0.07 0.13 -0.18 -0.08 -0.15 0.20 0.09 40 41 42 A A A Frequencies -- 2755.4932 2793.5951 2795.5197 Red. masses -- 1.0812 1.0548 1.0552 Frc consts -- 4.8367 4.8503 4.8584 IR Inten -- 121.3373 230.5146 10.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.04 0.01 0.01 -0.04 -0.01 -0.01 2 1 0.11 -0.09 0.12 -0.26 0.27 -0.34 0.26 -0.27 0.34 3 1 -0.14 -0.19 0.08 -0.25 -0.38 0.18 0.25 0.38 -0.18 4 6 -0.02 0.03 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.26 -0.29 0.36 -0.02 0.02 -0.02 0.02 -0.02 0.02 6 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.02 -0.00 0.28 -0.00 0.00 -0.02 0.00 -0.00 0.03 8 1 0.09 -0.18 -0.07 -0.01 0.01 0.00 0.01 -0.03 -0.01 9 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.18 -0.07 -0.01 -0.01 0.00 -0.01 -0.03 0.01 11 1 0.02 0.00 0.28 -0.00 -0.00 -0.02 -0.00 -0.00 -0.03 12 6 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.26 0.29 0.36 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 14 6 0.00 -0.02 -0.02 0.04 -0.01 0.01 0.04 -0.01 0.01 15 1 0.11 0.09 0.12 -0.26 -0.27 -0.34 -0.26 -0.27 -0.34 16 1 -0.14 0.19 0.08 -0.25 0.38 0.18 -0.25 0.38 0.18 ------------------- - 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 -- 189.993761114.226951225.62261 X 0.99996 -0.00001 0.00867 Y 0.00001 1.00000 0.00000 Z -0.00867 -0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45588 0.07773 0.07067 Rotational constants (GHZ): 9.49895 1.61972 1.47251 1 imaginary frequencies ignored. Zero-point vibrational energy 343678.8 (Joules/Mol) 82.14121 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.33 153.97 347.56 471.91 553.58 (Kelvin) 773.35 794.91 798.47 1200.65 1249.10 1319.21 1353.02 1398.04 1438.31 1495.26 1495.82 1598.52 1598.91 1676.89 1737.73 1757.73 1801.88 1808.29 1841.31 1857.98 1874.13 1886.69 1931.34 1941.52 2571.72 2572.57 3828.50 3841.11 3919.33 3919.83 3935.56 3937.93 3962.16 3964.54 4019.36 4022.13 Zero-point correction= 0.130900 (Hartree/Particle) Thermal correction to Energy= 0.137710 Thermal correction to Enthalpy= 0.138655 Thermal correction to Gibbs Free Energy= 0.098707 Sum of electronic and zero-point Energies= 0.160899 Sum of electronic and thermal Energies= 0.167709 Sum of electronic and thermal Enthalpies= 0.168653 Sum of electronic and thermal Free Energies= 0.128706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.415 24.163 84.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.053 Vibrational 84.637 18.201 17.894 Vibration 1 0.593 1.987 7.425 Vibration 2 0.606 1.944 3.322 Vibration 3 0.658 1.777 1.791 Vibration 4 0.711 1.620 1.270 Vibration 5 0.754 1.503 1.020 Vibration 6 0.893 1.167 0.571 Vibration 7 0.908 1.134 0.539 Vibration 8 0.910 1.129 0.534 Q Log10(Q) Ln(Q) Total Bot 0.396064D-45 -45.402234 -104.542508 Total V=0 0.642239D+15 14.807697 34.095982 Vib (Bot) 0.743172D-58 -58.128911 -133.846764 Vib (Bot) 1 0.154250D+02 1.188225 2.735988 Vib (Bot) 2 0.191509D+01 0.282190 0.649767 Vib (Bot) 3 0.811117D+00 -0.090916 -0.209342 Vib (Bot) 4 0.570362D+00 -0.243849 -0.561484 Vib (Bot) 5 0.468356D+00 -0.329424 -0.758527 Vib (Bot) 6 0.295454D+00 -0.529510 -1.219241 Vib (Bot) 7 0.283364D+00 -0.547655 -1.261023 Vib (Bot) 8 0.281432D+00 -0.550627 -1.267865 Vib (V=0) 0.120509D+03 2.081020 4.791727 Vib (V=0) 1 0.159331D+02 1.202300 2.768397 Vib (V=0) 2 0.247929D+01 0.394327 0.907972 Vib (V=0) 3 0.145284D+01 0.162219 0.373523 Vib (V=0) 4 0.125849D+01 0.099851 0.229916 Vib (V=0) 5 0.118510D+01 0.073754 0.169824 Vib (V=0) 6 0.108077D+01 0.033733 0.077673 Vib (V=0) 7 0.107471D+01 0.031293 0.072054 Vib (V=0) 8 0.107376D+01 0.030908 0.071169 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.182339D+06 5.260880 12.113625 hexadiene gauche4 pm6 IR Spectrum 22222222 22 11 1111111111 111 11 1 77777777 66 77 3333222222 111 00 09 99 8 8 555 3 3 2 1 99553322 76 88 4410985520 611 43 07 41 6 3 553 8 2 4 0 1 64547544 01 87 9213107228 511 09 02 07 8 4 528 5 8 2 7 3 XXXXXXXX XX XX X XXXXXXXX XXX XX XX XX X X XXX X X X X XXX XX XX X X XX XX X X XXX X X X X X XX X XXX X X X X XX XXX X XX XXX X XX XXX X XXX X XXX X XX X XX 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 0.000001747 -0.000000572 0.000000098 2 1 -0.000000865 -0.000000192 0.000000366 3 1 -0.000000821 0.000000268 0.000000034 4 6 -0.000000551 -0.000000839 0.000000125 5 1 -0.000000227 0.000000370 0.000000013 6 6 0.000000971 0.000000428 -0.000000710 7 1 0.000000165 0.000000410 -0.000000304 8 1 0.000000425 0.000000064 -0.000000376 9 6 -0.000001027 0.000000398 0.000000930 10 1 -0.000000448 0.000000051 0.000000229 11 1 -0.000000111 0.000000545 0.000000275 12 6 0.000000566 -0.000000827 -0.000000123 13 1 0.000000297 0.000000508 -0.000000170 14 6 -0.000001820 -0.000000689 0.000000014 15 1 0.000000864 -0.000000200 -0.000000348 16 1 0.000000834 0.000000278 -0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000614 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 1 10:37:20 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000001435 RMS 0.000000564 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00010 0.00005 0.00192 0.01988 0.01990 Eigenvalues --- 0.02246 0.02265 0.03281 0.03313 0.03836 Eigenvalues --- 0.03846 0.04560 0.04563 0.07516 0.08070 Eigenvalues --- 0.08572 0.08573 0.10100 0.10554 0.10570 Eigenvalues --- 0.10852 0.11250 0.11260 0.14211 0.14221 Eigenvalues --- 0.17290 0.17688 0.25330 0.25346 0.26877 Eigenvalues --- 0.26936 0.27100 0.27385 0.27575 0.27661 Eigenvalues --- 0.28234 0.28259 0.35536 0.41465 0.45889 Eigenvalues --- 0.78691 0.78727 Eigenvalue 1 is -1.00D-04 should be greater than 0.000000 Eigenvector: D9 D22 D8 D24 D10 1 0.29639 -0.29560 0.29494 -0.29415 0.29075 D20 D6 D23 D5 D25 1 -0.28998 0.28576 -0.28501 0.28432 -0.28356 Angle between quadratic step and forces= 85.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059611 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.07D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 0.00000 0.00000 0.00000 0.00000 2.03966 R2 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R3 2.51708 -0.00000 0.00000 -0.00000 -0.00000 2.51708 R4 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R5 2.83636 0.00000 0.00000 0.00000 0.00000 2.83637 R6 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 R7 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 R8 2.90021 -0.00000 0.00000 -0.00000 -0.00000 2.90021 R9 2.10014 -0.00000 0.00000 0.00000 0.00000 2.10014 R10 2.09848 0.00000 0.00000 -0.00000 -0.00000 2.09848 R11 2.83636 0.00000 0.00000 0.00000 0.00000 2.83636 R12 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R13 2.51708 -0.00000 0.00000 -0.00000 -0.00000 2.51708 R14 2.03966 0.00000 0.00000 0.00000 0.00000 2.03966 R15 2.04024 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.96939 -0.00000 0.00000 -0.00001 -0.00001 1.96937 A2 2.16429 0.00000 0.00000 0.00001 0.00001 2.16429 A3 2.14951 0.00000 0.00000 0.00000 0.00000 2.14952 A4 2.12031 -0.00000 0.00000 -0.00000 -0.00000 2.12030 A5 2.14922 0.00000 0.00000 -0.00000 -0.00000 2.14922 A6 2.01365 -0.00000 0.00000 0.00001 0.00001 2.01366 A7 1.92007 0.00000 0.00000 -0.00004 -0.00004 1.92003 A8 1.90420 0.00000 0.00000 0.00004 0.00004 1.90425 A9 1.97614 -0.00000 0.00000 0.00000 0.00000 1.97614 A10 1.83550 -0.00000 0.00000 -0.00001 -0.00001 1.83550 A11 1.91604 0.00000 0.00000 0.00001 0.00001 1.91606 A12 1.90651 -0.00000 0.00000 -0.00001 -0.00001 1.90650 A13 1.90652 0.00000 0.00000 0.00000 0.00000 1.90652 A14 1.91603 0.00000 0.00000 -0.00000 -0.00000 1.91602 A15 1.97613 -0.00000 0.00000 -0.00000 -0.00000 1.97613 A16 1.83551 -0.00000 0.00000 -0.00001 -0.00001 1.83550 A17 1.90416 0.00000 0.00000 -0.00001 -0.00001 1.90415 A18 1.92012 0.00000 0.00000 0.00002 0.00002 1.92014 A19 2.01364 -0.00000 0.00000 -0.00000 -0.00000 2.01364 A20 2.14923 0.00000 0.00000 0.00001 0.00001 2.14924 A21 2.12031 -0.00000 0.00000 -0.00001 -0.00001 2.12030 A22 2.16429 0.00000 0.00000 0.00001 0.00001 2.16429 A23 2.14951 0.00000 0.00000 0.00001 0.00001 2.14952 A24 1.96938 -0.00000 0.00000 -0.00001 -0.00001 1.96937 D1 -3.13860 -0.00000 0.00000 -0.00002 -0.00002 -3.13862 D2 0.00767 -0.00000 0.00000 -0.00005 -0.00005 0.00762 D3 0.00276 0.00000 0.00000 -0.00001 -0.00001 0.00275 D4 -3.13416 0.00000 0.00000 -0.00003 -0.00003 -3.13419 D5 -0.84688 -0.00000 0.00000 -0.00108 -0.00108 -0.84797 D6 1.15824 0.00000 0.00000 -0.00109 -0.00109 1.15715 D7 -2.99790 -0.00000 0.00000 -0.00107 -0.00107 -2.99898 D8 2.29912 -0.00000 0.00000 -0.00111 -0.00111 2.29801 D9 -1.97894 0.00000 0.00000 -0.00112 -0.00112 -1.98006 D10 0.14810 -0.00000 0.00000 -0.00110 -0.00110 0.14700 D11 -3.02855 0.00000 0.00000 0.00018 0.00018 -3.02836 D12 -1.02435 0.00000 0.00000 0.00018 0.00018 -1.02418 D13 1.12895 0.00000 0.00000 0.00020 0.00020 1.12914 D14 1.10140 -0.00000 0.00000 0.00022 0.00022 1.10162 D15 3.10559 -0.00000 0.00000 0.00021 0.00021 3.10581 D16 -1.02429 0.00000 0.00000 0.00024 0.00024 -1.02406 D17 -0.90280 0.00000 0.00000 0.00023 0.00023 -0.90257 D18 1.10140 -0.00000 0.00000 0.00022 0.00022 1.10162 D19 -3.02849 0.00000 0.00000 0.00024 0.00024 -3.02825 D20 0.14942 0.00000 0.00000 0.00027 0.00027 0.14969 D21 -2.99663 -0.00000 0.00000 0.00025 0.00025 -2.99638 D22 -1.97759 0.00000 0.00000 0.00028 0.00028 -1.97731 D23 1.15954 0.00000 0.00000 0.00026 0.00026 1.15980 D24 2.30046 0.00000 0.00000 0.00028 0.00028 2.30074 D25 -0.84559 -0.00000 0.00000 0.00026 0.00026 -0.84533 D26 0.00773 -0.00000 0.00000 0.00001 0.00001 0.00774 D27 -3.13410 0.00000 0.00000 0.00003 0.00003 -3.13407 D28 -3.13859 -0.00000 0.00000 -0.00001 -0.00001 -3.13860 D29 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002067 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.049454D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0797 -DE/DX = 0.0 ! ! R3 R(1,4) 1.332 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5009 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1105 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1113 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5347 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1113 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1105 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5009 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.332 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8375 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.0045 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1581 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4848 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.141 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3737 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.0117 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.1029 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.2243 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.1666 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.7812 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2349 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2354 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.7803 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.2241 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.1668 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.1002 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.0148 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3731 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.1416 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.4847 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.0045 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1581 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8374 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8284 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.4394 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1581 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5741 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -48.5227 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 66.3625 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -171.7672 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 131.7301 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -113.3847 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 8.4855 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -173.5231 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.691 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.6838 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.1054 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.9375 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.6877 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -51.7267 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.1053 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -173.5198 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 8.5611 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -171.6943 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -113.3077 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 66.4369 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 131.8068 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -48.4487 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.4428 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.5707 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8279 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1586 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:37:20 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.252647D+00 0.642165D+00 0.214203D+01 x 0.621459D-04 0.157959D-03 0.526895D-03 y 0.252647D+00 0.642164D+00 0.214203D+01 z -0.206678D-03 -0.525324D-03 -0.175229D-02 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 0.466249D+02 0.690909D+01 0.768740D+01 aniso 0.500242D+02 0.741282D+01 0.824788D+01 xx 0.768316D+02 0.113853D+02 0.126678D+02 yx -0.754065D-02 -0.111741D-02 -0.124328D-02 yy 0.348050D+02 0.515757D+01 0.573857D+01 zx 0.117909D+02 0.174723D+01 0.194406D+01 zy -0.856005D-02 -0.126847D-02 -0.141136D-02 zz 0.282380D+02 0.418444D+01 0.465581D+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) 0.594103D-02 0.513259D-04 0.190491D-04 _|_(z) 0.198034D-02 0.171086D-04 0.634970D-05 x 0.433526D-01 0.374532D-03 0.139004D-03 y -0.156971D+03 -0.135611D+01 -0.503307D+00 z 0.297052D-01 0.256630D-03 0.952455D-04 || 0.313943D+02 0.271222D+00 0.100661D+00 xxx 0.328179D-01 0.283521D-03 0.105226D-03 xxy -0.363239D+02 -0.313810D+00 -0.116468D+00 yxy 0.101802D-01 0.879486D-04 0.326413D-04 yyy -0.181936D+02 -0.157178D+00 -0.583351D-01 xxz 0.924474D-02 0.798673D-04 0.296420D-04 yxz 0.140456D+02 0.121343D+00 0.450352D-01 yyz 0.129466D-01 0.111848D-03 0.415113D-04 zxz -0.285472D-01 -0.246625D-03 -0.915325D-04 zyz 0.219371D+01 0.189519D-01 0.703382D-02 zzz -0.122896D-01 -0.106172D-03 -0.394048D-04 ---------------------------------------------------------------------- Dipole orientation: 6 -5.21205068 0.05785315 -1.11582061 1 -6.27436052 1.42070067 -0.03214477 1 -6.26527712 -0.69396959 -2.69318261 6 -2.85224482 -0.63524089 -0.58042045 1 -1.84747681 -2.01952149 -1.73451960 6 -1.39484321 0.39742045 1.62288333 1 -1.53593086 2.49083974 1.65950844 1 -2.29818160 -0.24544797 3.40649041 6 1.39400917 -0.39852392 1.62345534 1 2.29607971 0.24239969 3.40840902 1 1.53503828 -2.49197937 1.65790981 6 2.85302263 0.63665317 -0.57759863 1 1.84994682 2.02405644 -1.72941570 6 5.21228779 -0.05778905 -1.11363047 1 6.27294318 -1.42369951 -0.03219107 1 6.26670038 0.69591084 -2.68930417 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.252647D+00 0.642165D+00 0.214203D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.252647D+00 0.642165D+00 0.214203D+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 0.466249D+02 0.690909D+01 0.768740D+01 aniso 0.500242D+02 0.741282D+01 0.824788D+01 xx 0.768258D+02 0.113844D+02 0.126669D+02 yx -0.118028D+02 -0.174900D+01 -0.194603D+01 yy 0.282438D+02 0.418530D+01 0.465677D+01 zx -0.684848D-02 -0.101484D-02 -0.112916D-02 zy 0.289241D-03 0.428612D-04 0.476895D-04 zz 0.348050D+02 0.515757D+01 0.573857D+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) -0.313943D+02 -0.271222D+00 -0.100661D+00 _|_(z) -0.104648D+02 -0.904073D-01 -0.335538D-01 x 0.819886D-01 0.708317D-03 0.262885D-03 y 0.986854D-01 0.852565D-03 0.316421D-03 z -0.156971D+03 -0.135611D+01 -0.503307D+00 || 0.313943D+02 0.271222D+00 0.100661D+00 xxx 0.596429D-01 0.515268D-03 0.191237D-03 xxy 0.273623D-01 0.236389D-03 0.877334D-04 yxy -0.611852D-02 -0.528593D-04 -0.196182D-04 yyy 0.691035D-02 0.597001D-04 0.221571D-04 xxz -0.363308D+02 -0.313870D+00 -0.116490D+00 yxz -0.140361D+02 -0.121261D+00 -0.450048D-01 yyz 0.220063D+01 0.190117D-01 0.705602D-02 zxz -0.261948D-01 -0.226303D-03 -0.839901D-04 zyz -0.137752D-02 -0.119007D-04 -0.441682D-05 zzz -0.181936D+02 -0.157178D+00 -0.583352D-01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 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TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 25.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:37:20 2020.