Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_anti2.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_anti2.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2290666.pbs/Gau-531636.inp" -scrdir="/tmp/pbs.2290666.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 531637. 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_anti2 %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 10:36:07 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) ------------------- hexadiene anti2 pm6 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95637 0.21882 -0.14668 H 2.97525 1.29329 -0.15417 H 3.87298 -0.27493 -0.40777 C 1.87025 -0.45405 0.16934 H 1.89019 -1.53079 0.16611 C 0.54397 0.17017 0.52723 H 0.2103 -0.19635 1.49303 H 0.64957 1.24724 0.6015 C -0.54397 -0.17021 -0.52722 H -0.64958 -1.24727 -0.60148 H -0.21029 0.1963 -1.49302 C -1.87025 0.45405 -0.16935 H -1.89015 1.53079 -0.16614 C -2.95638 -0.21879 0.14667 H -2.97529 -1.29325 0.15415 H -3.87298 0.27499 0.40776 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 10:36:07 2020, MaxMem= 8126464000 cpu: 8.3 elap: 0.4 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3094 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8243 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.866 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6799 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8065 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5053 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9693 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9635 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3509 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7123 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3475 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4106 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4108 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3473 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3509 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7123 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9641 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9688 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5052 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8066 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.68 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8242 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8659 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9693 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1235 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1879 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.095 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2085 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7588 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6831 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8435 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2932 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2649 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2374 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9373 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9982 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8243 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.999 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.94 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.9991 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8262 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2347 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2645 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6836 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2928 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7591 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8432 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2087 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1256 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0941 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9671 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1868 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 10:36:09 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 2.956371 0.218823 -0.146681 2 1 0 2.975249 1.293289 -0.154174 3 1 0 3.872984 -0.274927 -0.407765 4 6 0 1.870254 -0.454045 0.169341 5 1 0 1.890185 -1.530792 0.166113 6 6 0 0.543965 0.170170 0.527231 7 1 0 0.210297 -0.196348 1.493032 8 1 0 0.649567 1.247235 0.601503 9 6 0 -0.543965 -0.170208 -0.527215 10 1 0 -0.649581 -1.247271 -0.601479 11 1 0 -0.210286 0.196296 -1.493017 12 6 0 -1.870245 0.454045 -0.169347 13 1 0 -1.890149 1.530794 -0.166138 14 6 0 -2.956380 -0.218789 0.146674 15 1 0 -2.975294 -1.293253 0.154151 16 1 0 -3.872979 0.274990 0.407755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074658 0.000000 3 H 1.073375 1.824702 0.000000 4 C 1.316158 2.092571 2.091904 0.000000 5 H 2.072618 3.042266 2.416200 1.076936 0.000000 6 C 2.505240 2.763485 3.486359 1.508898 2.199088 7 H 3.225205 3.546444 4.127285 2.138697 2.522594 8 H 2.634152 2.445806 3.704864 2.138035 3.073456 9 C 3.542387 3.829602 4.419805 2.528677 2.873496 10 H 3.919077 4.449036 4.629965 2.751897 2.668331 11 H 3.441053 3.625400 4.251225 2.741354 3.185518 12 C 4.832397 4.917659 5.794215 3.864022 4.265319 13 H 5.020996 4.871206 6.044230 4.265297 4.875923 14 C 5.936176 6.128712 6.852063 4.832417 5.021048 15 H 6.128746 6.495708 6.946341 4.917706 4.871289 16 H 6.852049 6.946288 7.808164 5.794226 6.044278 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 H 1.084775 1.752631 0.000000 9 C 1.552838 2.156616 2.169716 0.000000 10 H 2.169718 2.496158 3.059005 1.084774 0.000000 11 H 2.156613 3.040978 2.496164 1.085560 1.752628 12 C 2.528679 2.741381 2.751874 1.508900 2.138045 13 H 2.873494 3.185551 2.668302 2.199090 3.073463 14 C 3.542390 3.441079 3.919050 2.505241 2.634166 15 H 3.829619 3.625437 4.449025 2.763485 2.445819 16 H 4.419803 4.251250 4.629927 3.486360 3.704879 11 12 13 14 15 11 H 0.000000 12 C 2.138691 0.000000 13 H 2.522584 1.076938 0.000000 14 C 3.225200 1.316155 2.072617 0.000000 15 H 3.546433 2.092566 3.042263 1.074656 0.000000 16 H 4.127281 2.091901 2.416198 1.073375 1.824703 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 2.956371 0.218823 -0.146681 2 1 0 2.975249 1.293289 -0.154174 3 1 0 3.872984 -0.274927 -0.407765 4 6 0 1.870254 -0.454045 0.169341 5 1 0 1.890185 -1.530792 0.166113 6 6 0 0.543965 0.170170 0.527231 7 1 0 0.210297 -0.196348 1.493032 8 1 0 0.649567 1.247235 0.601503 9 6 0 -0.543965 -0.170208 -0.527215 10 1 0 -0.649581 -1.247271 -0.601479 11 1 0 -0.210286 0.196296 -1.493017 12 6 0 -1.870245 0.454045 -0.169347 13 1 0 -1.890149 1.530794 -0.166138 14 6 0 -2.956380 -0.218789 0.146674 15 1 0 -2.975294 -1.293253 0.154151 16 1 0 -3.872979 0.274990 0.407755 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9063948 1.3638122 1.3465765 Leave Link 202 at Thu Oct 1 10:36:09 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= 101.199423923 ECS= 2.917654968 EG= 0.287572497 EHC= 0.000551415 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.405202803 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 136.4041463403 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 10:36:09 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 10:36:09 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 10:36:09 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Simple Huckel Guess. JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Oct 1 10:36:09 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= 0.139510517501918 DIIS: error= 2.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.139510517501918 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-02 BMatP= 3.55D-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=8.71D-03 MaxDP=6.37D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.426449719295761E-01 Delta-E= -0.096865545572 Rises=F Damp=F DIIS: error= 6.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.426449719295761E-01 IErMin= 2 ErrMin= 6.56D-03 ErrMax= 6.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-03 BMatP= 3.55D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.56D-02 Coeff-Com: -0.344D+00 0.134D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.321D+00 0.132D+01 RMSDP=3.26D-03 MaxDP=2.24D-02 DE=-9.69D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.338016531509879E-01 Delta-E= -0.008843318779 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.338016531509879E-01 IErMin= 3 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 2.71D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: 0.966D-01-0.448D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.953D-01-0.442D+00 0.135D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.07D-04 MaxDP=5.76D-03 DE=-8.84D-03 OVMax= 6.72D-03 Cycle 4 Pass 1 IDiag 3: E= 0.334508718295865E-01 Delta-E= -0.000350781321 Rises=F Damp=F DIIS: error= 4.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.334508718295865E-01 IErMin= 4 ErrMin= 4.59D-04 ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-06 BMatP= 6.48D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03 Coeff-Com: -0.532D-01 0.260D+00-0.105D+01 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.530D-01 0.259D+00-0.104D+01 0.184D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.91D-04 MaxDP=3.37D-03 DE=-3.51D-04 OVMax= 3.66D-03 Cycle 5 Pass 1 IDiag 3: E= 0.333847281274018E-01 Delta-E= -0.000066143702 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.333847281274018E-01 IErMin= 5 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-07 BMatP= 9.06D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.426D-01-0.215D+00 0.953D+00-0.190D+01 0.212D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.425D-01-0.215D+00 0.951D+00-0.190D+01 0.212D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.39D-03 DE=-6.61D-05 OVMax= 1.61D-03 Cycle 6 Pass 1 IDiag 3: E= 0.333779446165465E-01 Delta-E= -0.000006783511 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.333779446165465E-01 IErMin= 6 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 7.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-01 0.646D-01-0.296D+00 0.603D+00-0.766D+00 0.141D+01 Coeff: -0.126D-01 0.646D-01-0.296D+00 0.603D+00-0.766D+00 0.141D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=1.82D-04 DE=-6.78D-06 OVMax= 1.91D-04 Cycle 7 Pass 1 IDiag 3: E= 0.333778131322617E-01 Delta-E= -0.000000131484 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.333778131322617E-01 IErMin= 7 ErrMin= 3.94D-06 ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.828D-02 0.418D-01-0.866D-01 0.113D+00-0.369D+00 Coeff-Com: 0.131D+01 Coeff: 0.153D-02-0.828D-02 0.418D-01-0.866D-01 0.113D+00-0.369D+00 Coeff: 0.131D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=2.54D-05 DE=-1.31D-07 OVMax= 2.80D-05 Cycle 8 Pass 1 IDiag 3: E= 0.333778084899734E-01 Delta-E= -0.000000004642 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.333778084899734E-01 IErMin= 8 ErrMin= 5.17D-07 ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 8.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.815D-03-0.552D-02 0.119D-01-0.156D-01 0.934D-01 Coeff-Com: -0.507D+00 0.142D+01 Coeff: -0.120D-03 0.815D-03-0.552D-02 0.119D-01-0.156D-01 0.934D-01 Coeff: -0.507D+00 0.142D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=3.23D-06 DE=-4.64D-09 OVMax= 5.51D-06 Cycle 9 Pass 1 IDiag 3: E= 0.333778083177378E-01 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.333778083177378E-01 IErMin= 9 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 3.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-04-0.228D-03 0.197D-02-0.431D-02 0.555D-02-0.413D-01 Coeff-Com: 0.246D+00-0.805D+00 0.160D+01 Coeff: 0.243D-04-0.228D-03 0.197D-02-0.431D-02 0.555D-02-0.413D-01 Coeff: 0.246D+00-0.805D+00 0.160D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=8.23D-07 DE=-1.72D-10 OVMax= 1.43D-06 Cycle 10 Pass 1 IDiag 3: E= 0.333778083070513E-01 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.333778083070513E-01 IErMin=10 ErrMin= 3.49D-08 ErrMax= 3.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-14 BMatP= 1.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-05 0.581D-04-0.663D-03 0.147D-02-0.188D-02 0.167D-01 Coeff-Com: -0.104D+00 0.352D+00-0.859D+00 0.159D+01 Coeff: -0.264D-05 0.581D-04-0.663D-03 0.147D-02-0.188D-02 0.167D-01 Coeff: -0.104D+00 0.352D+00-0.859D+00 0.159D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=2.59D-07 DE=-1.07D-11 OVMax= 5.22D-07 Cycle 11 Pass 1 IDiag 3: E= 0.333778083062555E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.16D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.333778083062555E-01 IErMin=11 ErrMin= 8.16D-09 ErrMax= 8.16D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-15 BMatP= 9.03D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-06-0.230D-04 0.272D-03-0.606D-03 0.775D-03-0.697D-02 Coeff-Com: 0.436D-01-0.148D+00 0.375D+00-0.827D+00 0.156D+01 Coeff: 0.830D-06-0.230D-04 0.272D-03-0.606D-03 0.775D-03-0.697D-02 Coeff: 0.436D-01-0.148D+00 0.375D+00-0.827D+00 0.156D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=5.90D-08 DE=-7.96D-13 OVMax= 1.17D-07 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.333778083063E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0007 KE=-5.063703420890D+01 PE=-2.009140375922D+02 EE= 1.151803032691D+02 Leave Link 502 at Thu Oct 1 10:36:09 2020, MaxMem= 8126464000 cpu: 0.9 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 -- -1.06355 -1.00940 -0.93127 -0.81703 -0.72875 Alpha occ. eigenvalues -- -0.71000 -0.60983 -0.58464 -0.55717 -0.50740 Alpha occ. eigenvalues -- -0.50728 -0.49556 -0.44897 -0.43796 -0.42776 Alpha occ. eigenvalues -- -0.38715 -0.37153 Alpha virt. eigenvalues -- 0.04038 0.04849 0.14171 0.15437 0.16639 Alpha virt. eigenvalues -- 0.19764 0.20282 0.21563 0.22206 0.22283 Alpha virt. eigenvalues -- 0.22714 0.23176 0.23476 0.24306 0.24352 Alpha virt. eigenvalues -- 0.24472 0.24482 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.370847 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846539 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846873 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.082267 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869900 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272113 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 0.853602 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857859 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.272113 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857859 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853603 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.082267 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 0.869900 0.000000 0.000000 0.000000 14 C 0.000000 4.370847 0.000000 0.000000 15 H 0.000000 0.000000 0.846538 0.000000 16 H 0.000000 0.000000 0.000000 0.846872 Mulliken charges: 1 1 C -0.370847 2 H 0.153461 3 H 0.153127 4 C -0.082267 5 H 0.130100 6 C -0.272113 7 H 0.146398 8 H 0.142141 9 C -0.272113 10 H 0.142141 11 H 0.146397 12 C -0.082267 13 H 0.130100 14 C -0.370847 15 H 0.153462 16 H 0.153128 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064258 4 C 0.047833 6 C 0.016425 9 C 0.016425 12 C 0.047833 14 C -0.064258 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 N-N= 1.364041463403D+02 E-N=-2.009140375860D+02 KE=-5.063703420890D+01 Leave Link 601 at Thu Oct 1 10:36:10 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:10 2020, MaxMem= 8126464000 cpu: 2.4 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 10:36:10 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 10:36:10 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-6.45378160D-08 2.01162655D-06-9.52920444D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010722987 0.012104761 -0.002447062 2 1 0.004975461 0.004079786 -0.001780766 3 1 0.005497599 0.001834964 -0.001154314 4 6 -0.022188878 -0.008988523 0.003244454 5 1 -0.003811077 -0.009446498 0.001304393 6 6 0.001119354 -0.008346097 -0.013705086 7 1 -0.002031931 -0.002678045 0.011833153 8 1 -0.000525619 0.012085315 0.002624488 9 6 -0.001120431 0.008348127 0.013704492 10 1 0.000524787 -0.012085287 -0.002623730 11 1 0.002032447 0.002677741 -0.011833903 12 6 0.022193587 0.008989229 -0.003244995 13 1 0.003811708 0.009445725 -0.001303801 14 6 -0.010726791 -0.012105595 0.002446485 15 1 -0.004975517 -0.004080548 0.001782008 16 1 -0.005497684 -0.001835056 0.001154182 ------------------------------------------------------------------- Cartesian Forces: Max 0.022193587 RMS 0.008163894 Leave Link 716 at Thu Oct 1 10:36:10 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028000020 RMS 0.006373705 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 = .63737D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27411 0.31461 0.31462 Eigenvalues --- 0.35331 0.35331 0.35423 0.35424 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62898 0.62899 RFO step: Lambda=-6.79448956D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02551093 RMS(Int)= 0.00028960 Iteration 2 RMS(Cart)= 0.00031977 RMS(Int)= 0.00009021 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009021 ITry= 1 IFail=0 DXMaxC= 9.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00418 0.00000 0.01120 0.01120 2.04200 R2 2.02838 0.00413 0.00000 0.01102 0.01102 2.03941 R3 2.48718 0.02800 0.00000 0.04403 0.04403 2.53121 R4 2.03511 0.00937 0.00000 0.02529 0.02529 2.06041 R5 2.85140 -0.00385 0.00000 -0.01199 -0.01199 2.83942 R6 2.05141 0.01206 0.00000 0.03348 0.03348 2.08489 R7 2.04993 0.01213 0.00000 0.03359 0.03359 2.08352 R8 2.93444 -0.00429 0.00000 -0.01526 -0.01526 2.91918 R9 2.04993 0.01213 0.00000 0.03359 0.03359 2.08352 R10 2.05141 0.01206 0.00000 0.03348 0.03348 2.08489 R11 2.85141 -0.00385 0.00000 -0.01199 -0.01199 2.83941 R12 2.03512 0.00937 0.00000 0.02529 0.02529 2.06041 R13 2.48717 0.02800 0.00000 0.04404 0.04404 2.53121 R14 2.03081 0.00418 0.00000 0.01120 0.01120 2.04200 R15 2.02839 0.00413 0.00000 0.01102 0.01102 2.03941 A1 2.02998 -0.00636 0.00000 -0.03814 -0.03814 1.99185 A2 2.12623 0.00419 0.00000 0.02514 0.02514 2.15137 A3 2.12696 0.00217 0.00000 0.01299 0.01299 2.13996 A4 2.08881 0.00573 0.00000 0.03219 0.03212 2.12093 A5 2.17828 -0.00293 0.00000 -0.01283 -0.01289 2.16539 A6 2.01595 -0.00280 0.00000 -0.01903 -0.01909 1.99686 A7 1.91933 0.00004 0.00000 -0.00668 -0.00660 1.91273 A8 1.91922 0.00281 0.00000 0.01936 0.01941 1.93864 A9 1.94344 -0.00470 0.00000 -0.01876 -0.01872 1.92472 A10 1.87994 -0.00184 0.00000 -0.01476 -0.01476 1.86517 A11 1.89102 0.00302 0.00000 0.01661 0.01655 1.90757 A12 1.90958 0.00075 0.00000 0.00429 0.00434 1.91392 A13 1.90958 0.00075 0.00000 0.00428 0.00434 1.91392 A14 1.89102 0.00302 0.00000 0.01662 0.01655 1.90757 A15 1.94344 -0.00470 0.00000 -0.01876 -0.01872 1.92472 A16 1.87993 -0.00184 0.00000 -0.01476 -0.01476 1.86517 A17 1.91924 0.00281 0.00000 0.01935 0.01940 1.93864 A18 1.91932 0.00004 0.00000 -0.00668 -0.00659 1.91272 A19 2.01595 -0.00280 0.00000 -0.01903 -0.01909 1.99686 A20 2.17829 -0.00293 0.00000 -0.01283 -0.01289 2.16539 A21 2.08881 0.00573 0.00000 0.03219 0.03212 2.12093 A22 2.12623 0.00419 0.00000 0.02514 0.02514 2.15137 A23 2.12696 0.00217 0.00000 0.01300 0.01300 2.13996 A24 2.02998 -0.00636 0.00000 -0.03814 -0.03814 1.99185 D1 -3.14106 -0.00005 0.00000 0.00368 0.00385 -3.13721 D2 0.01961 -0.00052 0.00000 -0.01834 -0.01851 0.00110 D3 -0.00328 -0.00011 0.00000 0.00193 0.00211 -0.00117 D4 -3.12580 -0.00059 0.00000 -0.02008 -0.02026 3.13713 D5 -2.18530 0.00080 0.00000 0.02307 0.02300 -2.16230 D6 -0.11796 0.00028 0.00000 0.01270 0.01259 -0.10537 D7 2.00160 0.00003 0.00000 0.01881 0.01861 2.02021 D8 0.97465 0.00025 0.00000 0.00138 0.00156 0.97621 D9 3.04199 -0.00026 0.00000 -0.00899 -0.00885 3.03314 D10 -1.12163 -0.00052 0.00000 -0.00288 -0.00283 -1.12446 D11 1.01643 -0.00096 0.00000 -0.01495 -0.01498 1.00146 D12 -1.02865 -0.00089 0.00000 -0.00908 -0.00916 -1.03781 D13 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D14 -1.09649 -0.00007 0.00000 -0.00587 -0.00582 -1.10231 D15 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D16 1.02870 0.00089 0.00000 0.00907 0.00914 1.03784 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D18 1.09652 0.00007 0.00000 0.00588 0.00583 1.10235 D19 -1.01639 0.00096 0.00000 0.01494 0.01497 -1.00142 D20 1.12163 0.00052 0.00000 0.00289 0.00284 1.12446 D21 -2.00161 -0.00003 0.00000 -0.01880 -0.01860 -2.02021 D22 -3.04198 0.00026 0.00000 0.00899 0.00884 -3.03314 D23 0.11797 -0.00028 0.00000 -0.01270 -0.01259 0.10537 D24 -0.97465 -0.00025 0.00000 -0.00138 -0.00156 -0.97621 D25 2.18530 -0.00080 0.00000 -0.02307 -0.02300 2.16230 D26 -0.01965 0.00052 0.00000 0.01836 0.01854 -0.00111 D27 3.12578 0.00059 0.00000 0.02008 0.02026 -3.13714 D28 3.14102 0.00005 0.00000 -0.00365 -0.00382 3.13720 D29 0.00326 0.00011 0.00000 -0.00193 -0.00210 0.00116 Item Value Threshold Converged? Maximum Force 0.028000 0.000450 NO RMS Force 0.006374 0.000300 NO Maximum Displacement 0.096001 0.001800 NO RMS Displacement 0.025556 0.001200 NO Predicted change in Energy=-3.483213D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:10 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 2.955375 0.226135 -0.149941 2 1 0 2.997757 1.305822 -0.161733 3 1 0 3.886971 -0.254689 -0.406114 4 6 0 1.849108 -0.462359 0.160383 5 1 0 1.839383 -1.552615 0.167247 6 6 0 0.537619 0.172671 0.526992 7 1 0 0.211577 -0.195526 1.514589 8 1 0 0.636897 1.267556 0.610595 9 6 0 -0.537621 -0.172691 -0.526989 10 1 0 -0.636913 -1.267575 -0.610578 11 1 0 -0.211571 0.195489 -1.514591 12 6 0 -1.849102 0.462361 -0.160394 13 1 0 -1.839360 1.552617 -0.167272 14 6 0 -2.955380 -0.226114 0.149938 15 1 0 -2.997780 -1.305799 0.161737 16 1 0 -3.886966 0.254727 0.406116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080582 0.000000 3 H 1.079207 1.812627 0.000000 4 C 1.339460 2.132983 2.125307 0.000000 5 H 2.123676 3.101729 2.491179 1.090321 0.000000 6 C 2.511302 2.794755 3.503067 1.502554 2.191031 7 H 3.236802 3.581467 4.147424 2.141631 2.511330 8 H 2.652981 2.484273 3.730135 2.159804 3.097725 9 C 3.535852 3.849456 4.427002 2.500573 2.834838 10 H 3.917639 4.476010 4.640396 2.724529 2.611189 11 H 3.448588 3.655524 4.269594 2.735819 3.176612 12 C 4.810293 4.919703 5.785938 3.825542 4.215733 13 H 4.974871 4.843413 6.009515 4.215719 4.825716 14 C 5.935611 6.154982 6.864967 4.810304 4.974903 15 H 6.155000 6.547646 6.987638 4.919727 4.843459 16 H 6.864958 6.987608 7.832836 5.785944 6.009544 6 7 8 9 10 6 C 0.000000 7 H 1.103278 0.000000 8 H 1.102552 1.771641 0.000000 9 C 1.544763 2.174825 2.178968 0.000000 10 H 2.178968 2.526967 3.088810 1.102550 0.000000 11 H 2.174826 3.083486 2.526983 1.103278 1.771641 12 C 2.500572 2.735833 2.724511 1.502554 2.159803 13 H 2.834835 3.176635 2.611166 2.191030 3.097723 14 C 3.535851 3.448597 3.917615 2.511303 2.652982 15 H 3.849458 3.655528 4.475993 2.794756 2.484275 16 H 4.426996 4.269601 4.640364 3.503068 3.730136 11 12 13 14 15 11 H 0.000000 12 C 2.141630 0.000000 13 H 2.511327 1.090322 0.000000 14 C 3.236803 1.339460 2.123678 0.000000 15 H 3.581466 2.132984 3.101730 1.080582 0.000000 16 H 4.147427 2.125308 2.491181 1.079207 1.812627 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= 6.85D-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 2.956348 0.217232 -0.143797 2 1 0 3.001844 1.296751 -0.158888 3 1 0 3.887155 -0.267052 -0.396295 4 6 0 1.847404 -0.467123 0.166127 5 1 0 1.834546 -1.557320 0.176398 6 6 0 0.536892 0.172797 0.527693 7 1 0 0.207518 -0.191352 1.515685 8 1 0 0.639107 1.267653 0.608080 9 6 0 -0.536893 -0.172819 -0.527687 10 1 0 -0.639122 -1.267673 -0.608060 11 1 0 -0.207512 0.191314 -1.515684 12 6 0 -1.847397 0.467124 -0.166134 13 1 0 -1.834523 1.557321 -0.176421 14 6 0 -2.956352 -0.217212 0.143797 15 1 0 -3.001866 -1.296729 0.158895 16 1 0 -3.887149 0.267090 0.396299 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5741306 1.3712713 1.3522181 Leave Link 202 at Thu Oct 1 10:36:10 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= 100.999609025 ECS= 2.821215734 EG= 0.285512582 EHC= 0.000481469 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.106818810 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 136.1057623472 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 10:36:10 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 10:36:10 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 10:36:10 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_anti2.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000659 0.000699 0.001448 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 10:36:10 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= 0.307911438892177E-01 DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.307911438892177E-01 IErMin= 1 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.43D-04 MaxDP=3.31D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.302543384718206E-01 Delta-E= -0.000536805417 Rises=F Damp=F DIIS: error= 5.74D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.302543384718206E-01 IErMin= 2 ErrMin= 5.74D-04 ErrMax= 5.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 1.76D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.74D-03 Coeff-Com: -0.473D+00 0.147D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.470D+00 0.147D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=1.89D-03 DE=-5.37D-04 OVMax= 2.36D-03 Cycle 3 Pass 1 IDiag 3: E= 0.301649404659656E-01 Delta-E= -0.000089398006 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.301649404659656E-01 IErMin= 3 ErrMin= 1.25D-04 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.265D+00-0.898D+00 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.265D+00-0.897D+00 0.163D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=9.59D-05 MaxDP=6.29D-04 DE=-8.94D-05 OVMax= 9.12D-04 Cycle 4 Pass 1 IDiag 3: E= 0.301606954483589E-01 Delta-E= -0.000004245018 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.301606954483589E-01 IErMin= 4 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 6.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D+00 0.430D+00-0.882D+00 0.158D+01 Coeff: -0.125D+00 0.430D+00-0.882D+00 0.158D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=1.92D-05 MaxDP=1.25D-04 DE=-4.25D-06 OVMax= 2.12D-04 Cycle 5 Pass 1 IDiag 3: E= 0.301605384069035E-01 Delta-E= -0.000000157041 Rises=F Damp=F DIIS: error= 3.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.301605384069035E-01 IErMin= 5 ErrMin= 3.58D-06 ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.682D-01-0.234D+00 0.486D+00-0.966D+00 0.165D+01 Coeff: 0.682D-01-0.234D+00 0.486D+00-0.966D+00 0.165D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=2.43D-05 DE=-1.57D-07 OVMax= 3.94D-05 Cycle 6 Pass 1 IDiag 3: E= 0.301605311893525E-01 Delta-E= -0.000000007218 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.301605311893525E-01 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-01 0.910D-01-0.190D+00 0.391D+00-0.845D+00 0.158D+01 Coeff: -0.265D-01 0.910D-01-0.190D+00 0.391D+00-0.845D+00 0.158D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.07D-05 DE=-7.22D-09 OVMax= 9.00D-06 Cycle 7 Pass 1 IDiag 3: E= 0.301605306835597E-01 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 3.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.301605306835597E-01 IErMin= 7 ErrMin= 3.39D-07 ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-12 BMatP= 7.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D-01-0.532D-01 0.111D+00-0.228D+00 0.504D+00-0.110D+01 Coeff-Com: 0.176D+01 Coeff: 0.155D-01-0.532D-01 0.111D+00-0.228D+00 0.504D+00-0.110D+01 Coeff: 0.176D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=3.47D-06 DE=-5.06D-10 OVMax= 3.33D-06 Cycle 8 Pass 1 IDiag 3: E= 0.301605306351576E-01 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 9.22D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.301605306351576E-01 IErMin= 8 ErrMin= 9.22D-08 ErrMax= 9.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-13 BMatP= 6.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-02 0.214D-01-0.445D-01 0.915D-01-0.204D+00 0.468D+00 Coeff-Com: -0.957D+00 0.163D+01 Coeff: -0.623D-02 0.214D-01-0.445D-01 0.915D-01-0.204D+00 0.468D+00 Coeff: -0.957D+00 0.163D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=1.01D-06 DE=-4.84D-11 OVMax= 1.04D-06 Cycle 9 Pass 1 IDiag 3: E= 0.301605306311217E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.301605306311217E-01 IErMin= 9 ErrMin= 2.19D-08 ErrMax= 2.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 4.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.480D-02 0.997D-02-0.203D-01 0.445D-01-0.105D+00 Coeff-Com: 0.252D+00-0.688D+00 0.151D+01 Coeff: 0.140D-02-0.480D-02 0.997D-02-0.203D-01 0.445D-01-0.105D+00 Coeff: 0.252D+00-0.688D+00 0.151D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=2.66D-07 DE=-4.04D-12 OVMax= 2.49D-07 Cycle 10 Pass 1 IDiag 3: E= 0.301605306307806E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.98D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.301605306307806E-01 IErMin=10 ErrMin= 6.98D-09 ErrMax= 6.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-15 BMatP= 3.78D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-03 0.572D-03-0.118D-02 0.232D-02-0.484D-02 0.120D-01 Coeff-Com: -0.370D-01 0.161D+00-0.602D+00 0.147D+01 Coeff: -0.166D-03 0.572D-03-0.118D-02 0.232D-02-0.484D-02 0.120D-01 Coeff: -0.370D-01 0.161D+00-0.602D+00 0.147D+01 Gap= 0.405 Goal= None Shift= 0.000 RMSDP=6.25D-09 MaxDP=4.77D-08 DE=-3.41D-13 OVMax= 4.54D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.301605306308E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0006 KE=-5.056727499105D+01 PE=-2.005587412875D+02 EE= 1.150504144620D+02 Leave Link 502 at Thu Oct 1 10:36:11 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 10:36:11 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 10:36:11 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 10:36:11 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.38449007D-06-1.37373800D-06 1.94478125D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010215159 -0.005191672 0.003351171 2 1 0.000912429 -0.000875018 -0.000488218 3 1 0.000301628 0.000979855 -0.000115226 4 6 0.007586593 0.005251574 -0.001651185 5 1 0.000303119 -0.000423815 -0.000404835 6 6 0.001232629 -0.002942315 -0.006297410 7 1 -0.000442505 0.000123942 0.003368061 8 1 -0.000203239 0.002590879 0.001354404 9 6 -0.001232519 0.002942829 0.006296778 10 1 0.000203294 -0.002591515 -0.001354448 11 1 0.000442606 -0.000124049 -0.003367804 12 6 -0.007587263 -0.005251370 0.001651520 13 1 -0.000303345 0.000423560 0.000405071 14 6 0.010215615 0.005192083 -0.003350927 15 1 -0.000912338 0.000874986 0.000488329 16 1 -0.000301543 -0.000979954 0.000114721 ------------------------------------------------------------------- Cartesian Forces: Max 0.010215615 RMS 0.003557373 Leave Link 716 at Thu Oct 1 10:36:11 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 0.010686037 RMS 0.002037587 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 = .20376D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.22D-03 DEPred=-3.48D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7759D-01 Trust test= 9.24D-01 RLast= 1.59D-01 DXMaxT set to 4.78D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00648 0.01750 0.01758 Eigenvalues --- 0.03193 0.03198 0.03198 0.03200 0.04259 Eigenvalues --- 0.04267 0.05361 0.05432 0.08933 0.08975 Eigenvalues --- 0.12484 0.12586 0.15089 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16180 0.21531 0.21896 Eigenvalues --- 0.22000 0.22031 0.27207 0.30652 0.31461 Eigenvalues --- 0.32322 0.35331 0.35384 0.35424 0.36359 Eigenvalues --- 0.36367 0.36648 0.36738 0.36807 0.36893 Eigenvalues --- 0.62899 0.82517 RFO step: Lambda=-5.75041187D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03931. Iteration 1 RMS(Cart)= 0.00856506 RMS(Int)= 0.00005893 Iteration 2 RMS(Cart)= 0.00005505 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 ITry= 1 IFail=0 DXMaxC= 2.20D-02 DCOld= 1.00D+10 DXMaxT= 4.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04200 -0.00083 -0.00044 -0.00084 -0.00128 2.04073 R2 2.03941 -0.00015 -0.00043 0.00093 0.00050 2.03991 R3 2.53121 -0.01069 -0.00173 -0.01101 -0.01274 2.51847 R4 2.06041 0.00042 -0.00099 0.00414 0.00314 2.06355 R5 2.83942 -0.00103 0.00047 -0.00457 -0.00410 2.83532 R6 2.08489 0.00310 -0.00132 0.01244 0.01112 2.09601 R7 2.08352 0.00266 -0.00132 0.01122 0.00990 2.09342 R8 2.91918 -0.00108 0.00060 -0.00559 -0.00499 2.91419 R9 2.08352 0.00266 -0.00132 0.01122 0.00990 2.09342 R10 2.08489 0.00310 -0.00132 0.01244 0.01112 2.09601 R11 2.83941 -0.00103 0.00047 -0.00457 -0.00410 2.83532 R12 2.06041 0.00042 -0.00099 0.00413 0.00314 2.06355 R13 2.53121 -0.01069 -0.00173 -0.01101 -0.01274 2.51847 R14 2.04200 -0.00083 -0.00044 -0.00084 -0.00128 2.04073 R15 2.03941 -0.00015 -0.00043 0.00093 0.00050 2.03991 A1 1.99185 -0.00140 0.00150 -0.01294 -0.01144 1.98040 A2 2.15137 0.00073 -0.00099 0.00736 0.00637 2.15774 A3 2.13996 0.00068 -0.00051 0.00560 0.00508 2.14504 A4 2.12093 0.00010 -0.00126 0.00359 0.00233 2.12326 A5 2.16539 -0.00104 0.00051 -0.00608 -0.00557 2.15982 A6 1.99686 0.00094 0.00075 0.00248 0.00324 2.00010 A7 1.91273 -0.00030 0.00026 -0.00234 -0.00210 1.91063 A8 1.93864 0.00017 -0.00076 0.00548 0.00470 1.94334 A9 1.92472 0.00029 0.00074 0.00187 0.00258 1.92731 A10 1.86517 -0.00076 0.00058 -0.01461 -0.01402 1.85115 A11 1.90757 0.00050 -0.00065 0.00644 0.00580 1.91337 A12 1.91392 0.00008 -0.00017 0.00276 0.00257 1.91649 A13 1.91392 0.00008 -0.00017 0.00276 0.00257 1.91649 A14 1.90757 0.00050 -0.00065 0.00644 0.00580 1.91337 A15 1.92472 0.00029 0.00074 0.00187 0.00258 1.92731 A16 1.86517 -0.00076 0.00058 -0.01461 -0.01402 1.85115 A17 1.93864 0.00017 -0.00076 0.00548 0.00470 1.94334 A18 1.91272 -0.00030 0.00026 -0.00234 -0.00210 1.91063 A19 1.99686 0.00094 0.00075 0.00249 0.00324 2.00010 A20 2.16539 -0.00104 0.00051 -0.00608 -0.00557 2.15983 A21 2.12093 0.00010 -0.00126 0.00359 0.00233 2.12326 A22 2.15137 0.00073 -0.00099 0.00736 0.00637 2.15774 A23 2.13996 0.00068 -0.00051 0.00560 0.00508 2.14504 A24 1.99185 -0.00140 0.00150 -0.01294 -0.01144 1.98040 D1 -3.13721 -0.00021 -0.00015 -0.00641 -0.00657 3.13941 D2 0.00110 -0.00017 0.00073 -0.00670 -0.00596 -0.00486 D3 -0.00117 0.00000 -0.00008 -0.00015 -0.00024 -0.00141 D4 3.13713 0.00005 0.00080 -0.00044 0.00037 3.13750 D5 -2.16230 0.00063 -0.00090 0.02236 0.02146 -2.14084 D6 -0.10537 -0.00040 -0.00050 0.00624 0.00574 -0.09963 D7 2.02021 0.00002 -0.00073 0.01470 0.01399 2.03420 D8 0.97621 0.00066 -0.00006 0.02210 0.02203 0.99824 D9 3.03314 -0.00036 0.00035 0.00597 0.00631 3.03945 D10 -1.12446 0.00005 0.00011 0.01444 0.01455 -1.10991 D11 1.00146 -0.00046 0.00059 -0.00996 -0.00937 0.99208 D12 -1.03781 0.00013 0.00036 0.00236 0.00273 -1.03507 D13 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D14 -1.10231 -0.00059 0.00023 -0.01233 -0.01211 -1.11443 D15 -3.14157 0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D16 1.03784 -0.00013 -0.00036 -0.00238 -0.00275 1.03510 D17 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D18 1.10235 0.00059 -0.00023 0.01232 0.01210 1.11445 D19 -1.00142 0.00046 -0.00059 0.00995 0.00936 -0.99206 D20 1.12446 -0.00005 -0.00011 -0.01443 -0.01455 1.10991 D21 -2.02021 -0.00002 0.00073 -0.01470 -0.01399 -2.03420 D22 -3.03314 0.00036 -0.00035 -0.00597 -0.00631 -3.03945 D23 0.10537 0.00040 0.00050 -0.00624 -0.00574 0.09963 D24 -0.97621 -0.00066 0.00006 -0.02209 -0.02202 -0.99823 D25 2.16230 -0.00063 0.00090 -0.02236 -0.02146 2.14084 D26 -0.00111 0.00017 -0.00073 0.00670 0.00597 0.00486 D27 -3.13714 -0.00005 -0.00080 0.00045 -0.00035 -3.13750 D28 3.13720 0.00021 0.00015 0.00641 0.00657 -3.13942 D29 0.00116 -0.00000 0.00008 0.00016 0.00025 0.00141 Item Value Threshold Converged? Maximum Force 0.010686 0.000450 NO RMS Force 0.002038 0.000300 NO Maximum Displacement 0.022003 0.001800 NO RMS Displacement 0.008587 0.001200 NO Predicted change in Energy=-2.967513D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:11 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 2.948623 0.223911 -0.144563 2 1 0 2.995417 1.302742 -0.156014 3 1 0 3.883771 -0.249711 -0.402323 4 6 0 1.847558 -0.463957 0.156486 5 1 0 1.835999 -1.555879 0.156157 6 6 0 0.539881 0.174322 0.522182 7 1 0 0.220486 -0.183882 1.522140 8 1 0 0.638108 1.274433 0.607638 9 6 0 -0.539882 -0.174333 -0.522181 10 1 0 -0.638118 -1.274444 -0.607627 11 1 0 -0.220482 0.183860 -1.522142 12 6 0 -1.847555 0.463959 -0.156493 13 1 0 -1.835988 1.555881 -0.156175 14 6 0 -2.948627 -0.223898 0.144561 15 1 0 -2.995429 -1.302729 0.156019 16 1 0 -3.883770 0.249735 0.402317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079906 0.000000 3 H 1.079472 1.805534 0.000000 4 C 1.332718 2.129897 2.122341 0.000000 5 H 2.120382 3.100551 2.492256 1.091983 0.000000 6 C 2.499810 2.786205 3.495155 1.500384 2.192599 7 H 3.222876 3.567422 4.138544 2.142619 2.521541 8 H 2.647241 2.478078 3.725233 2.165250 3.106355 9 C 3.531411 3.848918 4.425918 2.498868 2.830834 10 H 3.914615 4.477546 4.641088 2.723847 2.604578 11 H 3.455800 3.668815 4.276314 2.741213 3.173718 12 C 4.802197 4.915072 5.780818 3.822675 4.212608 13 H 4.966566 4.838031 6.003031 4.212602 4.823286 14 C 5.921291 6.144317 6.854298 4.802204 4.966583 15 H 6.144326 6.540343 6.981689 4.915086 4.838056 16 H 6.854294 6.981674 7.825061 5.780823 6.003048 6 7 8 9 10 6 C 0.000000 7 H 1.109162 0.000000 8 H 1.107789 1.771272 0.000000 9 C 1.542122 2.181169 2.182447 0.000000 10 H 2.182446 2.542131 3.098773 1.107788 0.000000 11 H 2.181170 3.097957 2.542142 1.109162 1.771272 12 C 2.498868 2.741222 2.723837 1.500384 2.165249 13 H 2.830835 3.173736 2.604568 2.192599 3.106354 14 C 3.531411 3.455806 3.914601 2.499810 2.647241 15 H 3.848918 3.668816 4.477535 2.786206 2.478079 16 H 4.425917 4.276323 4.641071 3.495156 3.725233 11 12 13 14 15 11 H 0.000000 12 C 2.142620 0.000000 13 H 2.521540 1.091983 0.000000 14 C 3.222877 1.332718 2.120382 0.000000 15 H 3.567423 2.129897 3.100551 1.079906 0.000000 16 H 4.138546 2.122341 2.492257 1.079472 1.805534 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= 2.85D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949382 0.213387 -0.145006 2 1 0 2.998828 1.291543 -0.181513 3 1 0 3.883768 -0.268361 -0.390161 4 6 0 1.846175 -0.464628 0.170219 5 1 0 1.831950 -1.556231 0.195311 6 6 0 0.539496 0.185142 0.518846 7 1 0 0.217679 -0.148895 1.526364 8 1 0 0.640278 1.286706 0.578807 9 6 0 -0.539497 -0.185154 -0.518842 10 1 0 -0.640287 -1.286718 -0.578793 11 1 0 -0.217674 0.148871 -1.526363 12 6 0 -1.846172 0.464629 -0.170224 13 1 0 -1.831938 1.556231 -0.195327 14 6 0 -2.949385 -0.213375 0.145006 15 1 0 -2.998840 -1.291530 0.181520 16 1 0 -3.883766 0.268383 0.390157 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6313226 1.3760804 1.3561443 Leave Link 202 at Thu Oct 1 10:36:11 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= 101.081901487 ECS= 2.824629445 EG= 0.286425819 EHC= 0.000482021 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.193438772 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 136.1923823097 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 10:36:11 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 10:36:11 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 10:36:11 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_anti2.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999952 0.009824 -0.000284 -0.000018 Ang= 1.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:11 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= 0.299792595216672E-01 DIIS: error= 6.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.299792595216672E-01 IErMin= 1 ErrMin= 6.39D-04 ErrMax= 6.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 4.09D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.42D-04 MaxDP=2.66D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.298359825594048E-01 Delta-E= -0.000143276962 Rises=F Damp=F DIIS: error= 2.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.298359825594048E-01 IErMin= 2 ErrMin= 2.63D-04 ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-06 BMatP= 4.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 Coeff-Com: -0.590D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D+00 0.159D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=2.40D-04 MaxDP=1.74D-03 DE=-1.43D-04 OVMax= 1.69D-03 Cycle 3 Pass 1 IDiag 3: E= 0.298036436237794E-01 Delta-E= -0.000032338936 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.298036436237794E-01 IErMin= 3 ErrMin= 5.73D-05 ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 6.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D+00-0.985D+00 0.165D+01 Coeff: 0.339D+00-0.985D+00 0.165D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=5.57D-05 MaxDP=3.83D-04 DE=-3.23D-05 OVMax= 4.75D-04 Cycle 4 Pass 1 IDiag 3: E= 0.298023440091697E-01 Delta-E= -0.000001299615 Rises=F Damp=F DIIS: error= 1.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.298023440091697E-01 IErMin= 4 ErrMin= 1.10D-05 ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D+00 0.484D+00-0.908D+00 0.159D+01 Coeff: -0.165D+00 0.484D+00-0.908D+00 0.159D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=7.74D-05 DE=-1.30D-06 OVMax= 1.07D-04 Cycle 5 Pass 1 IDiag 3: E= 0.298022968871692E-01 Delta-E= -0.000000047122 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.298022968871692E-01 IErMin= 5 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-10 BMatP= 6.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.810D-01-0.239D+00 0.458D+00-0.925D+00 0.163D+01 Coeff: 0.810D-01-0.239D+00 0.458D+00-0.925D+00 0.163D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=1.52D-05 DE=-4.71D-08 OVMax= 2.29D-05 Cycle 6 Pass 1 IDiag 3: E= 0.298022947127095E-01 Delta-E= -0.000000002174 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.298022947127095E-01 IErMin= 6 ErrMin= 4.33D-07 ErrMax= 4.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 3.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-01 0.105D+00-0.202D+00 0.418D+00-0.846D+00 0.156D+01 Coeff: -0.356D-01 0.105D+00-0.202D+00 0.418D+00-0.846D+00 0.156D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=4.11D-06 DE=-2.17D-09 OVMax= 4.93D-06 Cycle 7 Pass 1 IDiag 3: E= 0.298022945901266E-01 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.298022945901266E-01 IErMin= 7 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.151D-01-0.444D-01 0.857D-01-0.181D+00 0.394D+00-0.101D+01 Coeff-Com: 0.174D+01 Coeff: 0.151D-01-0.444D-01 0.857D-01-0.181D+00 0.394D+00-0.101D+01 Coeff: 0.174D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=1.95D-06 DE=-1.23D-10 OVMax= 1.94D-06 Cycle 8 Pass 1 IDiag 3: E= 0.298022945748926E-01 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 3.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.298022945748926E-01 IErMin= 8 ErrMin= 3.80D-08 ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.713D-02 0.210D-01-0.406D-01 0.863D-01-0.189D+00 0.500D+00 Coeff-Com: -0.101D+01 0.164D+01 Coeff: -0.713D-02 0.210D-01-0.406D-01 0.863D-01-0.189D+00 0.500D+00 Coeff: -0.101D+01 0.164D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=4.14D-07 DE=-1.52D-11 OVMax= 4.25D-07 Cycle 9 Pass 1 IDiag 3: E= 0.298022945741252E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.298022945741252E-01 IErMin= 9 ErrMin= 1.15D-08 ErrMax= 1.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-14 BMatP= 1.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.751D-02 0.145D-01-0.311D-01 0.689D-01-0.190D+00 Coeff-Com: 0.416D+00-0.919D+00 0.165D+01 Coeff: 0.255D-02-0.751D-02 0.145D-01-0.311D-01 0.689D-01-0.190D+00 Coeff: 0.416D+00-0.919D+00 0.165D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.23D-07 DE=-7.67D-13 OVMax= 1.17D-07 Cycle 10 Pass 1 IDiag 3: E= 0.298022945741252E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.05D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= 0.298022945741252E-01 IErMin=10 ErrMin= 3.05D-09 ErrMax= 3.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-16 BMatP= 1.00D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-03 0.228D-02-0.442D-02 0.956D-02-0.213D-01 0.594D-01 Coeff-Com: -0.136D+00 0.346D+00-0.864D+00 0.161D+01 Coeff: -0.773D-03 0.228D-02-0.442D-02 0.956D-02-0.213D-01 0.594D-01 Coeff: -0.136D+00 0.346D+00-0.864D+00 0.161D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=3.48D-08 DE= 0.00D+00 OVMax= 4.04D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.298022945741E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0006 KE=-5.057116795206D+01 PE=-2.007284463434D+02 EE= 1.151370342803D+02 Leave Link 502 at Thu Oct 1 10:36:11 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 10:36:12 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 10:36:12 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 10:36:12 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.12297200D-07-1.47981903D-06-4.53693728D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002017491 -0.001260594 0.000596927 2 1 0.000571828 -0.000130694 -0.000153594 3 1 0.000463840 0.000490626 -0.000048020 4 6 0.001604489 0.000739454 -0.000041536 5 1 0.000079481 0.000171958 -0.000217242 6 6 -0.000632490 -0.001117408 -0.002491949 7 1 -0.000103233 0.000463937 0.000587224 8 1 -0.000133349 0.000109942 0.000452585 9 6 0.000632495 0.001117581 0.002491887 10 1 0.000133355 -0.000110169 -0.000452673 11 1 0.000103143 -0.000463918 -0.000587020 12 6 -0.001604676 -0.000739515 0.000041375 13 1 -0.000079493 -0.000172018 0.000217395 14 6 0.002017686 0.001260768 -0.000597006 15 1 -0.000571778 0.000130705 0.000153698 16 1 -0.000463807 -0.000490653 0.000047948 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491949 RMS 0.000882996 Leave Link 716 at Thu Oct 1 10:36:12 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 0.001365647 RMS 0.000404197 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 = .40420D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.58D-04 DEPred=-2.97D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 8.0321D-01 2.1986D-01 Trust test= 1.21D+00 RLast= 7.33D-02 DXMaxT set to 4.78D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00605 0.00648 0.01750 0.01757 Eigenvalues --- 0.03181 0.03198 0.03198 0.03214 0.04166 Eigenvalues --- 0.04213 0.04646 0.05400 0.08910 0.09032 Eigenvalues --- 0.12586 0.12624 0.13828 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16170 0.21866 0.21909 Eigenvalues --- 0.22000 0.22682 0.26541 0.31461 0.31697 Eigenvalues --- 0.33749 0.35331 0.35424 0.35449 0.36367 Eigenvalues --- 0.36432 0.36648 0.36737 0.36807 0.36998 Eigenvalues --- 0.62899 0.79842 RFO step: Lambda=-7.51981974D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.27263. Iteration 1 RMS(Cart)= 0.01305423 RMS(Int)= 0.00006781 Iteration 2 RMS(Cart)= 0.00008805 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 ITry= 1 IFail=0 DXMaxC= 3.28D-02 DCOld= 1.00D+10 DXMaxT= 4.78D-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 -0.00010 -0.00035 0.00016 -0.00019 2.04054 R2 2.03991 0.00020 0.00014 0.00094 0.00107 2.04098 R3 2.51847 -0.00137 -0.00347 0.00044 -0.00303 2.51544 R4 2.06355 -0.00017 0.00086 -0.00034 0.00052 2.06407 R5 2.83532 0.00057 -0.00112 0.00260 0.00148 2.83680 R6 2.09601 0.00041 0.00303 0.00079 0.00382 2.09983 R7 2.09342 0.00013 0.00270 -0.00003 0.00267 2.09609 R8 2.91419 -0.00113 -0.00136 -0.00496 -0.00632 2.90787 R9 2.09342 0.00013 0.00270 -0.00003 0.00267 2.09609 R10 2.09601 0.00041 0.00303 0.00079 0.00382 2.09983 R11 2.83532 0.00057 -0.00112 0.00260 0.00148 2.83680 R12 2.06355 -0.00017 0.00086 -0.00034 0.00052 2.06407 R13 2.51847 -0.00137 -0.00347 0.00044 -0.00303 2.51544 R14 2.04073 -0.00010 -0.00035 0.00016 -0.00019 2.04054 R15 2.03991 0.00020 0.00014 0.00094 0.00107 2.04098 A1 1.98040 -0.00084 -0.00312 -0.00611 -0.00923 1.97118 A2 2.15774 0.00038 0.00174 0.00276 0.00450 2.16224 A3 2.14504 0.00047 0.00139 0.00334 0.00473 2.14977 A4 2.12326 -0.00025 0.00064 -0.00118 -0.00055 2.12271 A5 2.15982 0.00023 -0.00152 0.00180 0.00028 2.16011 A6 2.00010 0.00002 0.00088 -0.00062 0.00026 2.00036 A7 1.91063 -0.00013 -0.00057 0.00085 0.00026 1.91089 A8 1.94334 -0.00020 0.00128 -0.00001 0.00124 1.94458 A9 1.92731 0.00074 0.00070 0.00543 0.00611 1.93342 A10 1.85115 -0.00024 -0.00382 -0.00653 -0.01035 1.84080 A11 1.91337 -0.00014 0.00158 -0.00062 0.00095 1.91432 A12 1.91649 -0.00008 0.00070 0.00040 0.00108 1.91757 A13 1.91649 -0.00008 0.00070 0.00040 0.00108 1.91757 A14 1.91337 -0.00014 0.00158 -0.00062 0.00095 1.91432 A15 1.92731 0.00074 0.00070 0.00543 0.00612 1.93342 A16 1.85115 -0.00024 -0.00382 -0.00653 -0.01035 1.84080 A17 1.94334 -0.00020 0.00128 -0.00001 0.00124 1.94458 A18 1.91063 -0.00013 -0.00057 0.00085 0.00026 1.91089 A19 2.00010 0.00002 0.00088 -0.00062 0.00026 2.00036 A20 2.15983 0.00023 -0.00152 0.00180 0.00028 2.16011 A21 2.12326 -0.00025 0.00063 -0.00118 -0.00055 2.12271 A22 2.15774 0.00038 0.00174 0.00276 0.00450 2.16224 A23 2.14504 0.00047 0.00139 0.00334 0.00473 2.14977 A24 1.98040 -0.00084 -0.00312 -0.00611 -0.00923 1.97118 D1 3.13941 0.00001 -0.00179 0.00157 -0.00022 3.13919 D2 -0.00486 -0.00000 -0.00163 0.00032 -0.00131 -0.00617 D3 -0.00141 -0.00006 -0.00007 -0.00222 -0.00229 -0.00370 D4 3.13750 -0.00007 0.00010 -0.00347 -0.00337 3.13413 D5 -2.14084 0.00034 0.00585 0.02138 0.02723 -2.11362 D6 -0.09963 -0.00015 0.00157 0.01387 0.01543 -0.08420 D7 2.03420 0.00013 0.00381 0.01816 0.02197 2.05617 D8 0.99824 0.00033 0.00600 0.02021 0.02621 1.02445 D9 3.03945 -0.00016 0.00172 0.01270 0.01441 3.05386 D10 -1.10991 0.00012 0.00397 0.01699 0.02096 -1.08895 D11 0.99208 -0.00019 -0.00256 -0.00392 -0.00648 0.98560 D12 -1.03507 0.00022 0.00075 0.00410 0.00485 -1.03022 D13 -3.14158 0.00000 -0.00000 -0.00000 -0.00001 -3.14159 D14 -1.11443 -0.00042 -0.00330 -0.00803 -0.01134 -1.12576 D15 -3.14158 -0.00000 -0.00000 -0.00000 -0.00001 -3.14159 D16 1.03510 -0.00022 -0.00075 -0.00411 -0.00486 1.03023 D17 -3.14158 -0.00000 -0.00000 -0.00000 -0.00001 -3.14159 D18 1.11445 0.00042 0.00330 0.00802 0.01132 1.12577 D19 -0.99206 0.00019 0.00255 0.00391 0.00647 -0.98559 D20 1.10991 -0.00012 -0.00397 -0.01699 -0.02096 1.08895 D21 -2.03420 -0.00013 -0.00381 -0.01816 -0.02197 -2.05617 D22 -3.03945 0.00016 -0.00172 -0.01270 -0.01441 -3.05386 D23 0.09963 0.00015 -0.00157 -0.01387 -0.01543 0.08420 D24 -0.99823 -0.00033 -0.00600 -0.02021 -0.02621 -1.02445 D25 2.14084 -0.00034 -0.00585 -0.02137 -0.02723 2.11362 D26 0.00486 0.00000 0.00163 -0.00032 0.00131 0.00617 D27 -3.13750 0.00007 -0.00010 0.00347 0.00337 -3.13413 D28 -3.13942 -0.00001 0.00179 -0.00156 0.00023 -3.13919 D29 0.00141 0.00006 0.00007 0.00222 0.00229 0.00370 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.032751 0.001800 NO RMS Displacement 0.013037 0.001200 NO Predicted change in Energy=-5.628745D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:12 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 2.955494 0.223218 -0.140491 2 1 0 3.010805 1.301600 -0.144025 3 1 0 3.893495 -0.247250 -0.396027 4 6 0 1.851757 -0.462378 0.148620 5 1 0 1.836897 -1.554491 0.138834 6 6 0 0.543945 0.177420 0.514398 7 1 0 0.231763 -0.167872 1.523380 8 1 0 0.640874 1.279386 0.595669 9 6 0 -0.543946 -0.177425 -0.514399 10 1 0 -0.640880 -1.279391 -0.595665 11 1 0 -0.231761 0.167862 -1.523381 12 6 0 -1.851756 0.462380 -0.148625 13 1 0 -1.836892 1.554493 -0.138844 14 6 0 -2.955496 -0.223211 0.140489 15 1 0 -3.010810 -1.301593 0.144029 16 1 0 -3.893495 0.247262 0.396022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079806 0.000000 3 H 1.080039 1.800440 0.000000 4 C 1.331113 2.130881 2.124057 0.000000 5 H 2.118851 3.100859 2.494905 1.092258 0.000000 6 C 2.499309 2.789749 3.496957 1.501169 2.193693 7 H 3.215607 3.558464 4.135058 2.145013 2.533009 8 H 2.648563 2.482783 3.727415 2.167909 3.109667 9 C 3.542090 3.867938 4.439569 2.502036 2.826913 10 H 3.924145 4.494474 4.654645 2.726666 2.598951 11 H 3.474773 3.701651 4.296625 2.744784 3.163670 12 C 4.813202 4.934451 5.794195 3.828777 4.213853 13 H 4.973858 4.854292 6.012467 4.213850 4.820748 14 C 5.934479 6.164636 6.870015 4.813205 4.973865 15 H 6.164640 6.566539 7.005193 4.934456 4.854302 16 H 6.870013 7.005187 7.842774 5.794197 6.012475 6 7 8 9 10 6 C 0.000000 7 H 1.111183 0.000000 8 H 1.109202 1.767081 0.000000 9 C 1.538780 2.180448 2.181363 0.000000 10 H 2.181363 2.547023 3.099921 1.109202 0.000000 11 H 2.180448 3.100052 2.547028 1.111183 1.767081 12 C 2.502036 2.744789 2.726661 1.501169 2.167909 13 H 2.826913 3.163679 2.598946 2.193693 3.109667 14 C 3.542089 3.474775 3.924138 2.499309 2.648563 15 H 3.867937 3.701650 4.494467 2.789749 2.482783 16 H 4.439568 4.296629 4.654637 3.496957 3.727415 11 12 13 14 15 11 H 0.000000 12 C 2.145013 0.000000 13 H 2.533009 1.092258 0.000000 14 C 3.215607 1.331113 2.118851 0.000000 15 H 3.558464 2.130881 3.100859 1.079806 0.000000 16 H 4.135059 2.124056 2.494905 1.080039 1.800440 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= 3.93D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956348 0.207243 -0.146858 2 1 0 3.014853 1.283873 -0.205393 3 1 0 3.893334 -0.278364 -0.376482 4 6 0 1.850158 -0.459506 0.175092 5 1 0 1.832083 -1.550645 0.221093 6 6 0 0.543699 0.201906 0.505555 7 1 0 0.228991 -0.090479 1.530347 8 1 0 0.643765 1.306302 0.530577 9 6 0 -0.543699 -0.201912 -0.505553 10 1 0 -0.643770 -1.306308 -0.530570 11 1 0 -0.228989 0.090468 -1.530346 12 6 0 -1.850156 0.459506 -0.175094 13 1 0 -1.832078 1.550645 -0.221101 14 6 0 -2.956349 -0.207238 0.146858 15 1 0 -3.014857 -1.283867 0.205400 16 1 0 -3.893334 0.278374 0.376479 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8006984 1.3705593 1.3496202 Leave Link 202 at Thu Oct 1 10:36:12 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= 101.018261285 ECS= 2.823922042 EG= 0.286506914 EHC= 0.000481393 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.129171634 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 136.1281151714 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 10:36:12 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 10:36:12 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 10:36:12 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_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.013652 -0.000218 0.000214 Ang= 1.56 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:12 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= 0.300431983962994E-01 DIIS: error= 8.98D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.300431983962994E-01 IErMin= 1 ErrMin= 8.98D-04 ErrMax= 8.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 5.65D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.98D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.58D-04 MaxDP=2.87D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.298065403989085E-01 Delta-E= -0.000236657997 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.298065403989085E-01 IErMin= 2 ErrMin= 4.49D-04 ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 5.65D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: -0.757D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.754D+00 0.175D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=3.95D-04 MaxDP=2.26D-03 DE=-2.37D-04 OVMax= 3.26D-03 Cycle 3 Pass 1 IDiag 3: E= 0.297350126580795E-01 Delta-E= -0.000071527741 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.297350126580795E-01 IErMin= 3 ErrMin= 7.27D-05 ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 1.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D+00-0.102D+01 0.161D+01 Coeff: 0.407D+00-0.102D+01 0.161D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=7.28D-05 MaxDP=4.85D-04 DE=-7.15D-05 OVMax= 6.74D-04 Cycle 4 Pass 1 IDiag 3: E= 0.297329474673802E-01 Delta-E= -0.000002065191 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.297329474673802E-01 IErMin= 4 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D+00 0.516D+00-0.912D+00 0.160D+01 Coeff: -0.204D+00 0.516D+00-0.912D+00 0.160D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=8.87D-05 DE=-2.07D-06 OVMax= 1.42D-04 Cycle 5 Pass 1 IDiag 3: E= 0.297328793759846E-01 Delta-E= -0.000000068091 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.297328793759846E-01 IErMin= 5 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 1.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.926D-01-0.234D+00 0.420D+00-0.844D+00 0.156D+01 Coeff: 0.926D-01-0.234D+00 0.420D+00-0.844D+00 0.156D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=1.53D-05 DE=-6.81D-08 OVMax= 2.70D-05 Cycle 6 Pass 1 IDiag 3: E= 0.297328765810221E-01 Delta-E= -0.000000002795 Rises=F Damp=F DIIS: error= 5.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.297328765810221E-01 IErMin= 6 ErrMin= 5.75D-07 ErrMax= 5.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 3.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.122D+00-0.219D+00 0.447D+00-0.955D+00 0.165D+01 Coeff: -0.482D-01 0.122D+00-0.219D+00 0.447D+00-0.955D+00 0.165D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=4.55D-06 DE=-2.79D-09 OVMax= 8.55D-06 Cycle 7 Pass 1 IDiag 3: E= 0.297328763710425E-01 Delta-E= -0.000000000210 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.297328763710425E-01 IErMin= 7 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D-01-0.439D-01 0.789D-01-0.163D+00 0.372D+00-0.894D+00 Coeff-Com: 0.163D+01 Coeff: 0.174D-01-0.439D-01 0.789D-01-0.163D+00 0.372D+00-0.894D+00 Coeff: 0.163D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=1.90D-06 DE=-2.10D-10 OVMax= 2.20D-06 Cycle 8 Pass 1 IDiag 3: E= 0.297328763532505E-01 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 4.78D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.297328763532505E-01 IErMin= 8 ErrMin= 4.78D-08 ErrMax= 4.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 2.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.744D-02 0.188D-01-0.337D-01 0.700D-01-0.160D+00 0.397D+00 Coeff-Com: -0.844D+00 0.156D+01 Coeff: -0.744D-02 0.188D-01-0.337D-01 0.700D-01-0.160D+00 0.397D+00 Coeff: -0.844D+00 0.156D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=3.89D-07 DE=-1.78D-11 OVMax= 4.47D-07 Cycle 9 Pass 1 IDiag 3: E= 0.297328763523410E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.297328763523410E-01 IErMin= 9 ErrMin= 1.55D-08 ErrMax= 1.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-02-0.645D-02 0.116D-01-0.241D-01 0.555D-01-0.142D+00 Coeff-Com: 0.333D+00-0.951D+00 0.172D+01 Coeff: 0.255D-02-0.645D-02 0.116D-01-0.241D-01 0.555D-01-0.142D+00 Coeff: 0.333D+00-0.951D+00 0.172D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.78D-07 DE=-9.09D-13 OVMax= 1.83D-07 Cycle 10 Pass 1 IDiag 3: E= 0.297328763522842E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.22D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.297328763522842E-01 IErMin=10 ErrMin= 3.22D-09 ErrMax= 3.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 1.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.523D-03 0.132D-02-0.237D-02 0.498D-02-0.115D-01 0.291D-01 Coeff-Com: -0.746D-01 0.287D+00-0.784D+00 0.155D+01 Coeff: -0.523D-03 0.132D-02-0.237D-02 0.498D-02-0.115D-01 0.291D-01 Coeff: -0.746D-01 0.287D+00-0.784D+00 0.155D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=5.27D-09 MaxDP=4.62D-08 DE=-5.68D-14 OVMax= 4.51D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.297328763523E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0006 KE=-5.057039879555D+01 PE=-2.006036142158D+02 EE= 1.150756307163D+02 Leave Link 502 at Thu Oct 1 10:36:12 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 10:36:12 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 10:36:12 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 10:36:13 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.49551616D-07-8.50503225D-07 7.17857321D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254201 -0.000016548 0.000127953 2 1 0.000082930 0.000054018 -0.000049477 3 1 0.000056569 0.000078444 -0.000016778 4 6 -0.000527368 -0.000038007 0.000306532 5 1 -0.000055264 0.000254482 -0.000160185 6 6 -0.000135407 -0.000079947 -0.000222109 7 1 0.000246819 0.000183916 -0.000246837 8 1 0.000115376 -0.000394440 -0.000062826 9 6 0.000135466 0.000079886 0.000222113 10 1 -0.000115360 0.000394483 0.000062802 11 1 -0.000246831 -0.000183896 0.000246820 12 6 0.000527411 0.000038020 -0.000306475 13 1 0.000055274 -0.000254434 0.000160133 14 6 -0.000254263 0.000016481 -0.000127861 15 1 -0.000082947 -0.000054016 0.000049432 16 1 -0.000056607 -0.000078443 0.000016764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527411 RMS 0.000201320 Leave Link 716 at Thu Oct 1 10:36:13 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 0.000386429 RMS 0.000166627 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 = .16663D-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= -6.94D-05 DEPred=-5.63D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 8.0321D-01 2.4517D-01 Trust test= 1.23D+00 RLast= 8.17D-02 DXMaxT set to 4.78D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00393 0.00648 0.01749 0.01757 Eigenvalues --- 0.03179 0.03198 0.03198 0.03218 0.04129 Eigenvalues --- 0.04152 0.04938 0.05378 0.08793 0.09105 Eigenvalues --- 0.12677 0.12717 0.14164 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16172 0.21747 0.21851 Eigenvalues --- 0.22000 0.22339 0.26775 0.31461 0.32845 Eigenvalues --- 0.35331 0.35352 0.35424 0.35698 0.36367 Eigenvalues --- 0.36506 0.36648 0.36778 0.36807 0.37044 Eigenvalues --- 0.62899 0.87208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.95499183D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -6.94D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1115632819D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 1.63D-03 Info= 0 Equed=N FErr= 5.10D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 2.08162 -1.08162 Iteration 1 RMS(Cart)= 0.01499278 RMS(Int)= 0.00007889 Iteration 2 RMS(Cart)= 0.00010676 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 ITry= 1 IFail=0 DXMaxC= 3.89D-02 DCOld= 1.00D+10 DXMaxT= 4.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04054 0.00006 -0.00021 0.00031 0.00010 2.04064 R2 2.04098 0.00002 0.00116 -0.00073 0.00043 2.04141 R3 2.51544 0.00037 -0.00328 0.00240 -0.00088 2.51456 R4 2.06407 -0.00025 0.00056 -0.00091 -0.00035 2.06372 R5 2.83680 -0.00036 0.00160 -0.00312 -0.00152 2.83528 R6 2.09983 -0.00035 0.00413 -0.00331 0.00082 2.10066 R7 2.09609 -0.00039 0.00289 -0.00258 0.00031 2.09640 R8 2.90787 -0.00018 -0.00683 0.00392 -0.00292 2.90496 R9 2.09609 -0.00039 0.00289 -0.00258 0.00031 2.09640 R10 2.09983 -0.00035 0.00413 -0.00331 0.00082 2.10066 R11 2.83680 -0.00036 0.00160 -0.00312 -0.00152 2.83528 R12 2.06407 -0.00025 0.00056 -0.00091 -0.00035 2.06372 R13 2.51544 0.00037 -0.00328 0.00240 -0.00088 2.51456 R14 2.04054 0.00006 -0.00021 0.00031 0.00010 2.04064 R15 2.04098 0.00002 0.00116 -0.00073 0.00043 2.04141 A1 1.97118 -0.00013 -0.00998 0.00549 -0.00450 1.96668 A2 2.16224 0.00006 0.00487 -0.00261 0.00226 2.16450 A3 2.14977 0.00007 0.00511 -0.00288 0.00224 2.15201 A4 2.12271 -0.00006 -0.00059 0.00053 -0.00007 2.12265 A5 2.16011 0.00015 0.00030 0.00005 0.00035 2.16046 A6 2.00036 -0.00009 0.00029 -0.00058 -0.00029 2.00007 A7 1.91089 -0.00014 0.00028 -0.00185 -0.00158 1.90930 A8 1.94458 -0.00022 0.00135 -0.00256 -0.00124 1.94334 A9 1.93342 0.00030 0.00661 -0.00306 0.00353 1.93696 A10 1.84080 0.00002 -0.01120 0.00685 -0.00435 1.83645 A11 1.91432 -0.00003 0.00103 0.00030 0.00133 1.91564 A12 1.91757 0.00006 0.00117 0.00078 0.00193 1.91950 A13 1.91757 0.00006 0.00117 0.00078 0.00193 1.91950 A14 1.91432 -0.00003 0.00103 0.00030 0.00133 1.91564 A15 1.93342 0.00030 0.00661 -0.00306 0.00353 1.93696 A16 1.84080 0.00002 -0.01120 0.00685 -0.00435 1.83645 A17 1.94458 -0.00022 0.00135 -0.00256 -0.00124 1.94334 A18 1.91089 -0.00014 0.00028 -0.00185 -0.00158 1.90930 A19 2.00036 -0.00009 0.00029 -0.00058 -0.00029 2.00007 A20 2.16011 0.00015 0.00030 0.00005 0.00035 2.16046 A21 2.12271 -0.00006 -0.00059 0.00053 -0.00007 2.12265 A22 2.16224 0.00006 0.00487 -0.00261 0.00226 2.16450 A23 2.14977 0.00007 0.00511 -0.00288 0.00224 2.15201 A24 1.97118 -0.00013 -0.00998 0.00549 -0.00450 1.96668 D1 3.13919 -0.00002 -0.00024 -0.00122 -0.00146 3.13773 D2 -0.00617 -0.00002 -0.00141 -0.00050 -0.00191 -0.00808 D3 -0.00370 0.00000 -0.00247 0.00204 -0.00043 -0.00413 D4 3.13413 0.00000 -0.00364 0.00276 -0.00089 3.13324 D5 -2.11362 0.00019 0.02945 0.00038 0.02983 -2.08379 D6 -0.08420 -0.00001 0.01669 0.00614 0.02283 -0.06138 D7 2.05617 0.00012 0.02377 0.00318 0.02695 2.08312 D8 1.02445 0.00019 0.02835 0.00106 0.02941 1.05385 D9 3.05386 -0.00001 0.01559 0.00682 0.02240 3.07627 D10 -1.08895 0.00012 0.02267 0.00385 0.02652 -1.06243 D11 0.98560 0.00003 -0.00701 0.00480 -0.00221 0.98339 D12 -1.03022 -0.00000 0.00525 -0.00407 0.00118 -1.02904 D13 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 D14 -1.12576 0.00004 -0.01226 0.00888 -0.00339 -1.12916 D15 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 D16 1.03023 0.00000 -0.00526 0.00408 -0.00119 1.02904 D17 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 D18 1.12577 -0.00004 0.01225 -0.00888 0.00338 1.12916 D19 -0.98559 -0.00003 0.00699 -0.00480 0.00220 -0.98339 D20 1.08895 -0.00012 -0.02267 -0.00385 -0.02652 1.06243 D21 -2.05617 -0.00012 -0.02377 -0.00318 -0.02695 -2.08312 D22 -3.05386 0.00001 -0.01559 -0.00681 -0.02240 -3.07627 D23 0.08420 0.00001 -0.01669 -0.00614 -0.02283 0.06137 D24 -1.02445 -0.00019 -0.02835 -0.00106 -0.02941 -1.05385 D25 2.11362 -0.00019 -0.02945 -0.00039 -0.02983 2.08379 D26 0.00617 0.00002 0.00142 0.00049 0.00191 0.00808 D27 -3.13413 -0.00000 0.00365 -0.00276 0.00089 -3.13324 D28 -3.13919 0.00002 0.00025 0.00121 0.00146 -3.13773 D29 0.00370 -0.00000 0.00248 -0.00204 0.00044 0.00414 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.038892 0.001800 NO RMS Displacement 0.014983 0.001200 NO Predicted change in Energy=-1.993844D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:13 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 2.962404 0.223728 -0.134727 2 1 0 3.025358 1.301729 -0.127596 3 1 0 3.900654 -0.246669 -0.390447 4 6 0 1.853956 -0.459053 0.140548 5 1 0 1.833553 -1.550707 0.118261 6 6 0 0.548137 0.182579 0.506936 7 1 0 0.245725 -0.150198 1.523550 8 1 0 0.646108 1.285286 0.578563 9 6 0 -0.548138 -0.182578 -0.506937 10 1 0 -0.646109 -1.285286 -0.578564 11 1 0 -0.245725 0.150198 -1.523552 12 6 0 -1.853957 0.459055 -0.140550 13 1 0 -1.833554 1.550709 -0.118264 14 6 0 -2.962405 -0.223727 0.134725 15 1 0 -3.025359 -1.301728 0.127596 16 1 0 -3.900656 0.246670 0.390442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079861 0.000000 3 H 1.080268 1.797990 0.000000 4 C 1.330648 2.131769 2.125097 0.000000 5 H 2.118237 3.101167 2.496439 1.092072 0.000000 6 C 2.498421 2.791371 3.496987 1.500365 2.192634 7 H 3.204692 3.544113 4.126887 2.143477 2.541154 8 H 2.645924 2.481887 3.725310 2.166443 3.108820 9 C 3.553524 3.888051 4.450779 2.503144 2.816932 10 H 3.936430 4.513944 4.667673 2.729489 2.589351 11 H 3.496618 3.738275 4.316699 2.747558 3.148337 12 C 4.822110 4.951564 5.803106 3.830216 4.207595 13 H 4.976180 4.865296 6.015463 4.207595 4.808576 14 C 5.947788 6.184589 6.883162 4.822110 4.976180 15 H 6.184588 6.591986 7.025039 4.951563 4.865296 16 H 6.883162 7.025039 7.855801 5.803107 6.015463 6 7 8 9 10 6 C 0.000000 7 H 1.111620 0.000000 8 H 1.109366 1.764631 0.000000 9 C 1.537237 2.180400 2.181550 0.000000 10 H 2.181550 2.550035 3.101066 1.109366 0.000000 11 H 2.180400 3.101063 2.550035 1.111620 1.764631 12 C 2.503145 2.747559 2.729489 1.500365 2.166443 13 H 2.816932 3.148339 2.589352 2.192634 3.108821 14 C 3.553524 3.496619 3.936430 2.498421 2.645924 15 H 3.888051 3.738275 4.513943 2.791370 2.481886 16 H 4.450780 4.316702 4.667673 3.496987 3.725310 11 12 13 14 15 11 H 0.000000 12 C 2.143477 0.000000 13 H 2.541154 1.092072 0.000000 14 C 3.204692 1.330648 2.118237 0.000000 15 H 3.544113 2.131769 3.101167 1.079861 0.000000 16 H 4.126887 2.125097 2.496439 1.080268 1.797990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.46D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963451 0.199864 -0.148524 2 1 0 3.030865 1.274510 -0.230333 3 1 0 3.900019 -0.293829 -0.363198 4 6 0 1.851884 -0.453370 0.180608 5 1 0 1.826980 -1.543046 0.248500 6 6 0 0.548340 0.221596 0.490910 7 1 0 0.243449 -0.024878 1.531098 8 1 0 0.650804 1.326047 0.471388 9 6 0 -0.548340 -0.221596 -0.490910 10 1 0 -0.650804 -1.326047 -0.471387 11 1 0 -0.243449 0.024877 -1.531098 12 6 0 -1.851884 0.453371 -0.180608 13 1 0 -1.826980 1.543046 -0.248501 14 6 0 -2.963451 -0.199864 0.148523 15 1 0 -3.030865 -1.274509 0.230334 16 1 0 -3.900020 0.293829 0.363194 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9868527 1.3661063 1.3439410 Leave Link 202 at Thu Oct 1 10:36:13 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 100.984225265 ECS= 2.825646688 EG= 0.286723083 EHC= 0.000481813 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.097076848 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 136.0960203855 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:13 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:13 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 10:36:13 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_anti2.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999878 0.015644 -0.000259 0.000404 Ang= 1.79 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:13 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= 0.301386960686045E-01 DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.301386960686045E-01 IErMin= 1 ErrMin= 1.09D-03 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-05 BMatP= 7.68D-05 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.42D-04 MaxDP=3.13D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.298095208025302E-01 Delta-E= -0.000329175266 Rises=F Damp=F DIIS: error= 4.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.298095208025302E-01 IErMin= 2 ErrMin= 4.85D-04 ErrMax= 4.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 7.68D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.85D-03 Coeff-Com: -0.788D+00 0.179D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.784D+00 0.178D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=4.83D-04 MaxDP=3.02D-03 DE=-3.29D-04 OVMax= 4.17D-03 Cycle 3 Pass 1 IDiag 3: E= 0.297057132293617E-01 Delta-E= -0.000103807573 Rises=F Damp=F DIIS: error= 9.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.297057132293617E-01 IErMin= 3 ErrMin= 9.14D-05 ErrMax= 9.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-07 BMatP= 1.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D+00-0.104D+01 0.161D+01 Coeff: 0.427D+00-0.104D+01 0.161D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=8.70D-05 MaxDP=6.20D-04 DE=-1.04D-04 OVMax= 9.10D-04 Cycle 4 Pass 1 IDiag 3: E= 0.297027936857717E-01 Delta-E= -0.000002919544 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.297027936857717E-01 IErMin= 4 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 4.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D+00 0.553D+00-0.962D+00 0.163D+01 Coeff: -0.224D+00 0.553D+00-0.962D+00 0.163D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.72D-05 MaxDP=1.19D-04 DE=-2.92D-06 OVMax= 2.20D-04 Cycle 5 Pass 1 IDiag 3: E= 0.297026812477839E-01 Delta-E= -0.000000112438 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.297026812477839E-01 IErMin= 5 ErrMin= 3.22D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-10 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D+00-0.255D+00 0.451D+00-0.869D+00 0.157D+01 Coeff: 0.103D+00-0.255D+00 0.451D+00-0.869D+00 0.157D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=1.99D-05 DE=-1.12D-07 OVMax= 4.39D-05 Cycle 6 Pass 1 IDiag 3: E= 0.297026768344040E-01 Delta-E= -0.000000004413 Rises=F Damp=F DIIS: error= 8.54D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.297026768344040E-01 IErMin= 6 ErrMin= 8.54D-07 ErrMax= 8.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 5.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.108D+00-0.191D+00 0.377D+00-0.818D+00 0.157D+01 Coeff: -0.436D-01 0.108D+00-0.191D+00 0.377D+00-0.818D+00 0.157D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=8.43D-07 MaxDP=5.87D-06 DE=-4.41D-09 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 3: E= 0.297026765540807E-01 Delta-E= -0.000000000280 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.297026765540807E-01 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 3.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.336D-01 0.595D-01-0.119D+00 0.278D+00-0.754D+00 Coeff-Com: 0.156D+01 Coeff: 0.136D-01-0.336D-01 0.595D-01-0.119D+00 0.278D+00-0.754D+00 Coeff: 0.156D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=1.52D-06 DE=-2.80D-10 OVMax= 2.75D-06 Cycle 8 Pass 1 IDiag 3: E= 0.297026765365445E-01 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.40D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.297026765365445E-01 IErMin= 8 ErrMin= 3.40D-08 ErrMax= 3.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-14 BMatP= 2.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-02 0.961D-02-0.170D-01 0.342D-01-0.816D-01 0.240D+00 Coeff-Com: -0.594D+00 0.141D+01 Coeff: -0.390D-02 0.961D-02-0.170D-01 0.342D-01-0.816D-01 0.240D+00 Coeff: -0.594D+00 0.141D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=2.11D-07 DE=-1.75D-11 OVMax= 2.31D-07 Cycle 9 Pass 1 IDiag 3: E= 0.297026765361466E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.297026765361466E-01 IErMin= 9 ErrMin= 1.45D-08 ErrMax= 1.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 9.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-02-0.387D-02 0.686D-02-0.138D-01 0.331D-01-0.101D+00 Coeff-Com: 0.266D+00-0.879D+00 0.169D+01 Coeff: 0.157D-02-0.387D-02 0.686D-02-0.138D-01 0.331D-01-0.101D+00 Coeff: 0.266D+00-0.879D+00 0.169D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=1.27D-07 DE=-3.98D-13 OVMax= 1.28D-07 Cycle 10 Pass 1 IDiag 3: E= 0.297026765358623E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.70D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.297026765358623E-01 IErMin=10 ErrMin= 4.70D-09 ErrMax= 4.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-15 BMatP= 1.22D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-03 0.102D-02-0.182D-02 0.368D-02-0.892D-02 0.282D-01 Coeff-Com: -0.795D-01 0.326D+00-0.955D+00 0.169D+01 Coeff: -0.415D-03 0.102D-02-0.182D-02 0.368D-02-0.892D-02 0.282D-01 Coeff: -0.795D-01 0.326D+00-0.955D+00 0.169D+01 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=5.83D-09 MaxDP=5.84D-08 DE=-2.84D-13 OVMax= 5.58D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.297026765359E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0006 KE=-5.057223096592D+01 PE=-2.005344687680D+02 EE= 1.150403820249D+02 Leave Link 502 at Thu Oct 1 10:36:13 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 10:36:13 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 10:36:13 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 10:36:13 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-9.74777175D-08-2.84627562D-07-4.11021184D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001078547 0.000435254 -0.000146715 2 1 -0.000155832 0.000072329 0.000054085 3 1 -0.000124996 -0.000131259 0.000049622 4 6 -0.000591774 -0.000517735 0.000072676 5 1 0.000005486 0.000074963 -0.000130516 6 6 -0.000148839 0.000526699 0.000772704 7 1 0.000136309 0.000001022 -0.000355585 8 1 -0.000009568 -0.000294491 -0.000288815 9 6 0.000148833 -0.000526787 -0.000772596 10 1 0.000009567 0.000294592 0.000288812 11 1 -0.000136320 -0.000001004 0.000355540 12 6 0.000591770 0.000517685 -0.000072700 13 1 -0.000005454 -0.000074924 0.000130489 14 6 -0.001078549 -0.000435301 0.000146629 15 1 0.000155828 -0.000072314 -0.000054096 16 1 0.000124993 0.000131273 -0.000049534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078549 RMS 0.000370812 Leave Link 716 at Thu Oct 1 10:36:13 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 0.000866522 RMS 0.000193906 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 = .19391D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.02D-05 DEPred=-1.99D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 8.0321D-01 2.7859D-01 Trust test= 1.51D+00 RLast= 9.29D-02 DXMaxT set to 4.78D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00130 0.00230 0.00648 0.01749 0.01759 Eigenvalues --- 0.03188 0.03198 0.03198 0.03235 0.04108 Eigenvalues --- 0.04120 0.05362 0.05935 0.09151 0.09565 Eigenvalues --- 0.12660 0.12706 0.15954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16198 0.16930 0.21846 0.21893 Eigenvalues --- 0.22000 0.22125 0.27958 0.31461 0.32703 Eigenvalues --- 0.35331 0.35401 0.35424 0.35498 0.36367 Eigenvalues --- 0.36614 0.36648 0.36807 0.36855 0.37081 Eigenvalues --- 0.62899 0.93011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-5.66244430D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -3.02D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2352212568D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 6.34D-06 Info= 0 Equed=N FErr= 3.35D-12 BErr= 4.64D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.72718 -1.49810 -0.22908 Iteration 1 RMS(Cart)= 0.02929030 RMS(Int)= 0.00028491 Iteration 2 RMS(Cart)= 0.00040165 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000993 ITry= 1 IFail=0 DXMaxC= 7.68D-02 DCOld= 1.00D+10 DXMaxT= 4.78D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04064 0.00006 0.00014 -0.00000 0.00014 2.04078 R2 2.04141 -0.00006 0.00099 -0.00061 0.00038 2.04179 R3 2.51456 0.00087 -0.00221 0.00148 -0.00074 2.51382 R4 2.06372 -0.00007 -0.00049 0.00005 -0.00044 2.06328 R5 2.83528 0.00024 -0.00228 0.00214 -0.00015 2.83513 R6 2.10066 -0.00036 0.00230 -0.00154 0.00076 2.10141 R7 2.09640 -0.00031 0.00115 -0.00103 0.00012 2.09652 R8 2.90496 0.00019 -0.00648 0.00300 -0.00348 2.90147 R9 2.09640 -0.00031 0.00115 -0.00103 0.00012 2.09652 R10 2.10066 -0.00036 0.00230 -0.00154 0.00076 2.10141 R11 2.83528 0.00024 -0.00228 0.00214 -0.00015 2.83513 R12 2.06372 -0.00007 -0.00049 0.00005 -0.00044 2.06328 R13 2.51456 0.00087 -0.00221 0.00148 -0.00074 2.51382 R14 2.04064 0.00006 0.00014 -0.00000 0.00014 2.04078 R15 2.04141 -0.00006 0.00099 -0.00061 0.00038 2.04179 A1 1.96668 0.00023 -0.00988 0.00501 -0.00486 1.96182 A2 2.16450 -0.00011 0.00493 -0.00245 0.00249 2.16698 A3 2.15201 -0.00013 0.00495 -0.00257 0.00238 2.15439 A4 2.12265 -0.00009 -0.00024 -0.00071 -0.00096 2.12169 A5 2.16046 0.00011 0.00068 0.00014 0.00082 2.16128 A6 2.00007 -0.00002 -0.00044 0.00056 0.00012 2.00019 A7 1.90930 -0.00004 -0.00268 0.00052 -0.00218 1.90712 A8 1.94334 -0.00003 -0.00185 0.00081 -0.00108 1.94226 A9 1.93696 0.00005 0.00750 -0.00269 0.00479 1.94175 A10 1.83645 0.00012 -0.00988 0.00520 -0.00469 1.83176 A11 1.91564 -0.00006 0.00251 -0.00157 0.00094 1.91658 A12 1.91950 -0.00005 0.00358 -0.00188 0.00169 1.92119 A13 1.91950 -0.00005 0.00358 -0.00188 0.00169 1.92119 A14 1.91564 -0.00006 0.00251 -0.00157 0.00094 1.91658 A15 1.93696 0.00005 0.00750 -0.00269 0.00479 1.94175 A16 1.83645 0.00012 -0.00988 0.00520 -0.00469 1.83176 A17 1.94334 -0.00003 -0.00185 0.00081 -0.00108 1.94226 A18 1.90930 -0.00004 -0.00268 0.00052 -0.00218 1.90712 A19 2.00007 -0.00002 -0.00044 0.00056 0.00012 2.00019 A20 2.16046 0.00011 0.00068 0.00014 0.00082 2.16128 A21 2.12265 -0.00009 -0.00024 -0.00071 -0.00096 2.12169 A22 2.16450 -0.00011 0.00493 -0.00245 0.00249 2.16698 A23 2.15201 -0.00013 0.00495 -0.00257 0.00238 2.15439 A24 1.96668 0.00023 -0.00988 0.00501 -0.00486 1.96182 D1 3.13773 0.00002 -0.00257 0.00213 -0.00044 3.13728 D2 -0.00808 -0.00000 -0.00360 0.00067 -0.00293 -0.01102 D3 -0.00413 -0.00000 -0.00127 0.00053 -0.00074 -0.00488 D4 3.13324 -0.00003 -0.00230 -0.00093 -0.00323 3.13001 D5 -2.08379 0.00005 0.05776 -0.00178 0.05597 -2.02782 D6 -0.06138 0.00016 0.04296 0.00534 0.04831 -0.01307 D7 2.08312 0.00011 0.05157 0.00158 0.05315 2.13627 D8 1.05385 0.00003 0.05680 -0.00316 0.05363 1.10749 D9 3.07627 0.00014 0.04200 0.00397 0.04597 3.12224 D10 -1.06243 0.00009 0.05061 0.00020 0.05082 -1.01161 D11 0.98339 0.00004 -0.00531 0.00216 -0.00316 0.98023 D12 -1.02904 -0.00005 0.00314 -0.00214 0.00100 -1.02804 D13 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D14 -1.12916 0.00009 -0.00846 0.00430 -0.00417 -1.13333 D15 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 D16 1.02904 0.00005 -0.00317 0.00215 -0.00102 1.02802 D17 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D18 1.12916 -0.00009 0.00844 -0.00430 0.00416 1.13332 D19 -0.98339 -0.00004 0.00528 -0.00215 0.00315 -0.98025 D20 1.06243 -0.00009 -0.05061 -0.00020 -0.05082 1.01161 D21 -2.08312 -0.00011 -0.05158 -0.00157 -0.05315 -2.13627 D22 -3.07627 -0.00014 -0.04200 -0.00397 -0.04598 -3.12224 D23 0.06137 -0.00016 -0.04296 -0.00534 -0.04831 0.01306 D24 -1.05385 -0.00003 -0.05680 0.00315 -0.05363 -1.10749 D25 2.08379 -0.00005 -0.05776 0.00178 -0.05597 2.02782 D26 0.00808 0.00000 0.00360 -0.00067 0.00294 0.01102 D27 -3.13324 0.00003 0.00231 0.00092 0.00323 -3.13000 D28 -3.13773 -0.00002 0.00257 -0.00213 0.00045 -3.13728 D29 0.00414 0.00000 0.00128 -0.00054 0.00074 0.00488 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.076799 0.001800 NO RMS Displacement 0.029248 0.001200 NO Predicted change in Energy=-2.848514D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:13 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 2.976692 0.224651 -0.124486 2 1 0 3.052827 1.301478 -0.094466 3 1 0 3.914417 -0.247523 -0.379709 4 6 0 1.858842 -0.452322 0.123926 5 1 0 1.828809 -1.542766 0.077633 6 6 0 0.555836 0.193302 0.492989 7 1 0 0.271249 -0.116666 1.522318 8 1 0 0.653390 1.297294 0.543174 9 6 0 -0.555836 -0.193294 -0.492992 10 1 0 -0.653385 -1.297286 -0.543183 11 1 0 -0.271252 0.116681 -1.522320 12 6 0 -1.858845 0.452322 -0.123924 13 1 0 -1.828816 1.542766 -0.077623 14 6 0 -2.976692 -0.224656 0.124483 15 1 0 -3.052821 -1.301484 0.094457 16 1 0 -3.914420 0.247512 0.379706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079933 0.000000 3 H 1.080470 1.795301 0.000000 4 C 1.330258 2.132863 2.126259 0.000000 5 H 2.117132 3.101219 2.497314 1.091840 0.000000 6 C 2.498560 2.794301 3.497999 1.500288 2.192467 7 H 3.185574 3.516006 4.111874 2.142106 2.558685 8 H 2.644630 2.482720 3.724577 2.165650 3.108742 9 C 3.576203 3.926272 4.472018 2.505665 2.798789 10 H 3.958416 4.548728 4.689728 2.733183 2.570401 11 H 3.537617 3.806837 4.354082 2.751580 3.118312 12 C 4.840894 4.984622 5.821148 3.834190 4.197594 13 H 4.983225 4.887632 6.023382 4.197598 4.787780 14 C 5.975503 6.223513 6.909567 4.840891 4.983216 15 H 6.223508 6.640033 7.062441 4.984615 4.887618 16 H 6.909570 7.062451 7.881146 5.821147 6.023373 6 7 8 9 10 6 C 0.000000 7 H 1.112020 0.000000 8 H 1.109429 1.761828 0.000000 9 C 1.535393 2.179775 2.181220 0.000000 10 H 2.181221 2.552471 3.101561 1.109430 0.000000 11 H 2.179774 3.101384 2.552464 1.112020 1.761828 12 C 2.505666 2.751575 2.733189 1.500288 2.165650 13 H 2.798789 3.118301 2.570407 2.192468 3.108743 14 C 3.576205 3.537615 3.958425 2.498559 2.644629 15 H 3.926274 3.806839 4.548736 2.794301 2.482719 16 H 4.472020 4.354080 4.689739 3.497999 3.724577 11 12 13 14 15 11 H 0.000000 12 C 2.142106 0.000000 13 H 2.558686 1.091839 0.000000 14 C 3.185573 1.330258 2.117132 0.000000 15 H 3.516005 2.132863 3.101219 1.079933 0.000000 16 H 4.111872 2.126259 2.497314 1.080470 1.795301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=1 Diff= 7.74D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978126 0.187093 -0.149749 2 1 0 3.061046 1.257398 -0.267333 3 1 0 3.912999 -0.321364 -0.336559 4 6 0 1.855874 -0.442571 0.187388 5 1 0 1.818977 -1.528877 0.290784 6 6 0 0.556755 0.255543 0.462688 7 1 0 0.269605 0.091194 1.524349 8 1 0 0.661254 1.355385 0.361391 9 6 0 -0.556754 -0.255536 -0.462691 10 1 0 -0.661248 -1.355379 -0.361399 11 1 0 -0.269607 -0.091180 -1.524351 12 6 0 -1.855876 0.442571 -0.187384 13 1 0 -1.818984 1.528878 -0.290772 14 6 0 -2.978125 -0.187100 0.149748 15 1 0 -3.061040 -1.257406 0.267327 16 1 0 -3.913001 0.321351 0.336560 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3413283 1.3570017 1.3322031 Leave Link 202 at Thu Oct 1 10:36:14 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= 100.898708108 ECS= 2.826747517 EG= 0.286845133 EHC= 0.000482122 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 104.012782879 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 136.0117264165 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 10:36:14 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 10:36:14 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:14 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti2.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999632 0.027099 -0.000420 0.000716 Ang= 3.11 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:14 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= 0.313177893451666E-01 DIIS: error= 2.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.313177893451666E-01 IErMin= 1 ErrMin= 2.14D-03 ErrMax= 2.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-04 BMatP= 2.88D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.14D-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=1.06D-03 MaxDP=5.92D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300741153565411E-01 Delta-E= -0.001243673989 Rises=F Damp=F DIIS: error= 9.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300741153565411E-01 IErMin= 2 ErrMin= 9.88D-04 ErrMax= 9.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-05 BMatP= 2.88D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03 Coeff-Com: -0.799D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.791D+00 0.179D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=9.48D-04 MaxDP=5.77D-03 DE=-1.24D-03 OVMax= 8.16D-03 Cycle 3 Pass 1 IDiag 3: E= 0.296773050787351E-01 Delta-E= -0.000396810278 Rises=F Damp=F DIIS: error= 1.77D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.296773050787351E-01 IErMin= 3 ErrMin= 1.77D-04 ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 6.32D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03 Coeff-Com: 0.435D+00-0.105D+01 0.162D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.434D+00-0.105D+01 0.162D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.70D-04 MaxDP=1.19D-03 DE=-3.97D-04 OVMax= 1.79D-03 Cycle 4 Pass 1 IDiag 3: E= 0.296662840733006E-01 Delta-E= -0.000011021005 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.296662840733006E-01 IErMin= 4 ErrMin= 3.37D-05 ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-08 BMatP= 1.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.232D+00 0.567D+00-0.979D+00 0.164D+01 Coeff: -0.232D+00 0.567D+00-0.979D+00 0.164D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=3.34D-05 MaxDP=2.31D-04 DE=-1.10D-05 OVMax= 4.33D-04 Cycle 5 Pass 1 IDiag 3: E= 0.296658640365877E-01 Delta-E= -0.000000420037 Rises=F Damp=F DIIS: error= 6.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.296658640365877E-01 IErMin= 5 ErrMin= 6.24D-06 ErrMax= 6.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-09 BMatP= 5.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D+00-0.269D+00 0.470D+00-0.886D+00 0.158D+01 Coeff: 0.110D+00-0.269D+00 0.470D+00-0.886D+00 0.158D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=6.32D-06 MaxDP=3.89D-05 DE=-4.20D-07 OVMax= 8.61D-05 Cycle 6 Pass 1 IDiag 3: E= 0.296658480768315E-01 Delta-E= -0.000000015960 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.296658480768315E-01 IErMin= 6 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 2.14D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-01 0.111D+00-0.195D+00 0.376D+00-0.804D+00 0.156D+01 Coeff: -0.453D-01 0.111D+00-0.195D+00 0.376D+00-0.804D+00 0.156D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.11D-05 DE=-1.60D-08 OVMax= 2.30D-05 Cycle 7 Pass 1 IDiag 3: E= 0.296658470756768E-01 Delta-E= -0.000000001001 Rises=F Damp=F DIIS: error= 4.45D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.296658470756768E-01 IErMin= 7 ErrMin= 4.45D-07 ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-12 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.260D-01 0.457D-01-0.899D-01 0.219D+00-0.669D+00 Coeff-Com: 0.151D+01 Coeff: 0.106D-01-0.260D-01 0.457D-01-0.899D-01 0.219D+00-0.669D+00 Coeff: 0.151D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=2.87D-06 DE=-1.00D-09 OVMax= 5.22D-06 Cycle 8 Pass 1 IDiag 3: E= 0.296658470133764E-01 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 6.54D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.296658470133764E-01 IErMin= 8 ErrMin= 6.54D-08 ErrMax= 6.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-13 BMatP= 8.78D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.356D-02-0.630D-02 0.129D-01-0.361D-01 0.146D+00 Coeff-Com: -0.459D+00 0.134D+01 Coeff: -0.145D-02 0.356D-02-0.630D-02 0.129D-01-0.361D-01 0.146D+00 Coeff: -0.459D+00 0.134D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=6.01D-08 MaxDP=4.32D-07 DE=-6.23D-11 OVMax= 5.09D-07 Cycle 9 Pass 1 IDiag 3: E= 0.296658470113300E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.81D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.296658470113300E-01 IErMin= 9 ErrMin= 2.81D-08 ErrMax= 2.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-14 BMatP= 3.34D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D-03-0.121D-02 0.215D-02-0.447D-02 0.131D-01-0.584D-01 Coeff-Com: 0.205D+00-0.850D+00 0.169D+01 Coeff: 0.494D-03-0.121D-02 0.215D-02-0.447D-02 0.131D-01-0.584D-01 Coeff: 0.205D+00-0.850D+00 0.169D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=2.57D-07 DE=-2.05D-12 OVMax= 2.71D-07 Cycle 10 Pass 1 IDiag 3: E= 0.296658470109605E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 9.37D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.296658470109605E-01 IErMin=10 ErrMin= 9.37D-09 ErrMax= 9.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-15 BMatP= 4.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-03 0.251D-03-0.455D-03 0.104D-02-0.386D-02 0.220D-01 Coeff-Com: -0.893D-01 0.439D+00-0.119D+01 0.182D+01 Coeff: -0.102D-03 0.251D-03-0.455D-03 0.104D-02-0.386D-02 0.220D-01 Coeff: -0.893D-01 0.439D+00-0.119D+01 0.182D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=1.20D-07 DE=-3.69D-13 OVMax= 1.19D-07 Cycle 11 Pass 1 IDiag 3: E= 0.296658470109605E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.87D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.296658470109605E-01 IErMin=11 ErrMin= 1.87D-09 ErrMax= 1.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-16 BMatP= 5.32D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-04-0.536D-04 0.995D-04-0.253D-03 0.112D-02-0.730D-02 Coeff-Com: 0.312D-01-0.161D+00 0.480D+00-0.930D+00 0.159D+01 Coeff: 0.219D-04-0.536D-04 0.995D-04-0.253D-03 0.112D-02-0.730D-02 Coeff: 0.312D-01-0.161D+00 0.480D+00-0.930D+00 0.159D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=2.43D-09 MaxDP=2.36D-08 DE= 0.00D+00 OVMax= 2.19D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.296658470110E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0006 KE=-5.057418933803D+01 PE=-2.003606728621D+02 EE= 1.149528016306D+02 Leave Link 502 at Thu Oct 1 10:36:14 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 10:36:14 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 10:36:14 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 10:36:14 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-2.08751163D-07 7.21284295D-07-4.06632514D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001761001 0.000935522 -0.000265055 2 1 -0.000428132 0.000081614 0.000125471 3 1 -0.000329539 -0.000365894 0.000059674 4 6 -0.000946257 -0.000762527 -0.000037885 5 1 -0.000022159 -0.000118963 -0.000102941 6 6 0.000246402 0.001018866 0.001663323 7 1 0.000080505 -0.000238005 -0.000400959 8 1 -0.000049820 -0.000172377 -0.000520958 9 6 -0.000246445 -0.001018975 -0.001663210 10 1 0.000049814 0.000172522 0.000520988 11 1 -0.000080480 0.000237997 0.000400862 12 6 0.000946292 0.000762506 0.000037918 13 1 0.000022183 0.000119000 0.000102876 14 6 -0.001761014 -0.000935609 0.000264979 15 1 0.000428115 -0.000081595 -0.000125515 16 1 0.000329535 0.000365920 -0.000059568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761014 RMS 0.000658116 Leave Link 716 at Thu Oct 1 10:36:14 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 0.001189513 RMS 0.000290026 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 = .29003D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.68D-05 DEPred=-2.85D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.0321D-01 5.3685D-01 Trust test= 1.29D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00230 0.00648 0.01749 0.01763 Eigenvalues --- 0.03192 0.03198 0.03198 0.03234 0.04079 Eigenvalues --- 0.04080 0.05344 0.06059 0.09209 0.09816 Eigenvalues --- 0.12711 0.12742 0.15909 0.16000 0.16000 Eigenvalues --- 0.16000 0.16094 0.16853 0.21841 0.21885 Eigenvalues --- 0.22000 0.23855 0.28320 0.31461 0.33199 Eigenvalues --- 0.35331 0.35424 0.35479 0.35689 0.36367 Eigenvalues --- 0.36648 0.36722 0.36807 0.36880 0.38610 Eigenvalues --- 0.62899 0.87690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.02720937D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -3.68D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2906357388D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 8.64D-07 Info= 0 Equed=N FErr= 6.48D-11 BErr= 3.97D-17 Old DIIS coefficients: 4.61311 -4.87239 0.17018 1.08909 DidBck=F Rises=F RFO-DIIS coefs: 2.35668 -2.00000 0.08694 0.55638 Iteration 1 RMS(Cart)= 0.05482092 RMS(Int)= 0.00100595 Iteration 2 RMS(Cart)= 0.00142412 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001126 ITry= 1 IFail=0 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 5.37D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04078 0.00005 0.00022 -0.00011 0.00011 2.04089 R2 2.04179 -0.00014 -0.00036 0.00013 -0.00023 2.04156 R3 2.51382 0.00119 0.00125 -0.00053 0.00072 2.51455 R4 2.06328 0.00012 -0.00066 0.00013 -0.00053 2.06275 R5 2.83513 0.00018 -0.00004 0.00022 0.00017 2.83531 R6 2.10141 -0.00033 -0.00163 0.00083 -0.00080 2.10062 R7 2.09652 -0.00020 -0.00152 0.00025 -0.00127 2.09525 R8 2.90147 0.00066 0.00066 -0.00168 -0.00102 2.90046 R9 2.09652 -0.00020 -0.00152 0.00025 -0.00127 2.09525 R10 2.10141 -0.00033 -0.00163 0.00083 -0.00080 2.10062 R11 2.83513 0.00018 -0.00004 0.00022 0.00017 2.83531 R12 2.06328 0.00012 -0.00066 0.00013 -0.00053 2.06275 R13 2.51382 0.00119 0.00125 -0.00053 0.00072 2.51455 R14 2.04078 0.00005 0.00022 -0.00011 0.00011 2.04089 R15 2.04179 -0.00014 -0.00036 0.00013 -0.00023 2.04156 A1 1.96182 0.00063 0.00143 -0.00144 -0.00001 1.96180 A2 2.16698 -0.00029 -0.00058 0.00079 0.00021 2.16719 A3 2.15439 -0.00034 -0.00084 0.00065 -0.00019 2.15419 A4 2.12169 0.00003 -0.00095 -0.00050 -0.00145 2.12024 A5 2.16128 -0.00007 0.00073 -0.00021 0.00051 2.16180 A6 2.00019 0.00004 0.00021 0.00070 0.00091 2.00110 A7 1.90712 0.00005 -0.00209 -0.00151 -0.00358 1.90354 A8 1.94226 0.00013 -0.00136 -0.00026 -0.00158 1.94068 A9 1.94175 -0.00026 0.00082 0.00302 0.00388 1.94563 A10 1.83176 0.00023 0.00219 -0.00145 0.00074 1.83250 A11 1.91658 -0.00002 -0.00011 0.00010 0.00001 1.91659 A12 1.92119 -0.00009 0.00045 -0.00019 0.00028 1.92147 A13 1.92119 -0.00009 0.00045 -0.00019 0.00028 1.92147 A14 1.91658 -0.00002 -0.00011 0.00010 0.00001 1.91659 A15 1.94175 -0.00026 0.00082 0.00302 0.00388 1.94563 A16 1.83176 0.00023 0.00219 -0.00145 0.00074 1.83250 A17 1.94226 0.00013 -0.00136 -0.00026 -0.00158 1.94068 A18 1.90712 0.00005 -0.00209 -0.00151 -0.00358 1.90354 A19 2.00019 0.00004 0.00021 0.00070 0.00091 2.00110 A20 2.16128 -0.00007 0.00073 -0.00021 0.00051 2.16180 A21 2.12169 0.00003 -0.00095 -0.00050 -0.00145 2.12024 A22 2.16698 -0.00029 -0.00058 0.00079 0.00021 2.16719 A23 2.15439 -0.00034 -0.00084 0.00065 -0.00019 2.15419 A24 1.96182 0.00063 0.00143 -0.00144 -0.00001 1.96180 D1 3.13728 0.00002 0.00046 -0.00067 -0.00021 3.13707 D2 -0.01102 0.00000 -0.00202 -0.00210 -0.00412 -0.01514 D3 -0.00488 0.00001 0.00055 -0.00057 -0.00002 -0.00490 D4 3.13001 -0.00000 -0.00194 -0.00200 -0.00393 3.12608 D5 -2.02782 -0.00009 0.04159 0.05900 0.10059 -1.92723 D6 -0.01307 0.00029 0.04227 0.05619 0.09846 0.08540 D7 2.13627 0.00008 0.04255 0.05793 0.10048 2.23674 D8 1.10749 -0.00011 0.03926 0.05766 0.09691 1.20440 D9 3.12224 0.00027 0.03994 0.05484 0.09478 -3.06616 D10 -1.01161 0.00006 0.04022 0.05658 0.09680 -0.91481 D11 0.98023 0.00009 0.00074 -0.00165 -0.00090 0.97933 D12 -1.02804 -0.00013 -0.00209 0.00014 -0.00196 -1.02999 D13 3.14159 0.00000 -0.00000 -0.00000 -0.00001 3.14158 D14 -1.13333 0.00021 0.00283 -0.00180 0.00105 -1.13228 D15 3.14159 0.00000 -0.00000 -0.00000 -0.00001 3.14158 D16 1.02802 0.00013 0.00209 -0.00015 0.00195 1.02997 D17 3.14159 0.00000 -0.00000 -0.00000 -0.00001 3.14158 D18 1.13332 -0.00021 -0.00284 0.00179 -0.00106 1.13225 D19 -0.98025 -0.00009 -0.00075 0.00165 0.00089 -0.97936 D20 1.01161 -0.00006 -0.04022 -0.05659 -0.09680 0.91480 D21 -2.13627 -0.00008 -0.04255 -0.05793 -0.10048 -2.23675 D22 -3.12224 -0.00027 -0.03994 -0.05485 -0.09479 3.06615 D23 0.01306 -0.00029 -0.04228 -0.05619 -0.09847 -0.08540 D24 -1.10749 0.00011 -0.03926 -0.05766 -0.09692 -1.20441 D25 2.02782 0.00009 -0.04159 -0.05900 -0.10060 1.92722 D26 0.01102 -0.00000 0.00202 0.00210 0.00412 0.01514 D27 -3.13000 0.00000 0.00194 0.00200 0.00393 -3.12607 D28 -3.13728 -0.00002 -0.00046 0.00067 0.00021 -3.13707 D29 0.00488 -0.00001 -0.00055 0.00057 0.00002 0.00490 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.146691 0.001800 NO RMS Displacement 0.054674 0.001200 NO Predicted change in Energy=-1.794112D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:15 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001309 0.226526 -0.105330 2 1 0 3.096901 1.299565 -0.028943 3 1 0 3.934886 -0.252785 -0.361939 4 6 0 1.866046 -0.438665 0.092914 5 1 0 1.818346 -1.525218 0.000022 6 6 0 0.568735 0.214961 0.468272 7 1 0 0.316070 -0.055059 1.516557 8 1 0 0.662663 1.319728 0.471292 9 6 0 -0.568735 -0.214949 -0.468276 10 1 0 -0.662654 -1.319716 -0.471307 11 1 0 -0.316075 0.055084 -1.516558 12 6 0 -1.866049 0.438665 -0.092907 13 1 0 -1.818356 1.525216 0.000002 14 6 0 -3.001309 -0.226536 0.105325 15 1 0 -3.096895 -1.299574 0.028920 16 1 0 -3.934889 0.252765 0.361939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079994 0.000000 3 H 1.080349 1.795242 0.000000 4 C 1.330640 2.133378 2.126392 0.000000 5 H 2.116390 3.100797 2.495965 1.091559 0.000000 6 C 2.499314 2.795570 3.498430 1.500379 2.192946 7 H 3.149654 3.457832 4.082116 2.139238 2.591926 8 H 2.645156 2.485188 3.724851 2.164081 3.106673 9 C 3.615500 3.990445 4.505035 2.508613 2.763017 10 H 3.993673 4.603322 4.720983 2.736589 2.533722 11 H 3.609154 3.925576 4.415722 2.756055 3.058288 12 C 4.871995 5.037471 5.848190 3.838329 4.176152 13 H 4.992681 4.920519 6.032585 4.176156 4.746657 14 C 6.023376 6.287701 6.951965 4.871991 4.992669 15 H 6.287694 6.717290 7.120006 5.037464 4.920503 16 H 6.951969 7.120018 7.919151 5.848188 6.032572 6 7 8 9 10 6 C 0.000000 7 H 1.111599 0.000000 8 H 1.108756 1.761460 0.000000 9 C 1.534855 2.178992 2.180449 0.000000 10 H 2.180450 2.551247 3.100261 1.108756 0.000000 11 H 2.178991 3.100246 2.551235 1.111599 1.761460 12 C 2.508613 2.756044 2.736599 1.500379 2.164081 13 H 2.763014 3.058264 2.533731 2.192946 3.106673 14 C 3.615503 3.609152 3.993689 2.499314 2.645156 15 H 3.990450 3.925584 4.603337 2.795570 2.485188 16 H 4.505038 4.415717 4.721001 3.498430 3.724851 11 12 13 14 15 11 H 0.000000 12 C 2.139237 0.000000 13 H 2.591929 1.091559 0.000000 14 C 3.149650 1.330640 2.116390 0.000000 15 H 3.457826 2.133377 3.100797 1.079994 0.000000 16 H 4.082113 2.126392 2.495965 1.080349 1.795242 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= 1.15D-01 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 3.003461 0.167872 -0.145963 2 1 0 3.110159 1.230965 -0.303553 3 1 0 3.931965 -0.365083 -0.290854 4 6 0 1.861438 -0.427051 0.189377 5 1 0 1.802487 -1.507396 0.333875 6 6 0 0.571054 0.305480 0.411736 7 1 0 0.315898 0.271447 1.493119 8 1 0 0.676395 1.383675 0.175647 9 6 0 -0.571053 -0.305469 -0.411741 10 1 0 -0.676385 -1.383667 -0.175662 11 1 0 -0.315902 -0.271424 -1.493124 12 6 0 -1.861441 0.427051 -0.189369 13 1 0 -1.802496 1.507399 -0.333849 14 6 0 -3.003460 -0.167884 0.145962 15 1 0 -3.110151 -1.230980 0.303534 16 1 0 -3.931968 0.365063 0.290859 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9780784 1.3426926 1.3125502 Leave Link 202 at Thu Oct 1 10:36:15 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 100.766076867 ECS= 2.827644395 EG= 0.286893112 EHC= 0.000482577 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.881096952 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 135.8800404890 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:15 2020, MaxMem= 8126464000 cpu: 1.2 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:15 2020, MaxMem= 8126464000 cpu: 1.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:15 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti2.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999194 0.040120 -0.000643 0.001290 Ang= 4.60 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:15 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= 0.354765773681720E-01 DIIS: error= 4.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.354765773681720E-01 IErMin= 1 ErrMin= 4.11D-03 ErrMax= 4.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-03 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.11D-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=1.99D-03 MaxDP=1.08D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.310570254424647E-01 Delta-E= -0.004419551926 Rises=F Damp=F DIIS: error= 1.88D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.310570254424647E-01 IErMin= 2 ErrMin= 1.88D-03 ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-04 BMatP= 1.02D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02 Coeff-Com: -0.805D+00 0.181D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.790D+00 0.179D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.80D-03 MaxDP=1.06D-02 DE=-4.42D-03 OVMax= 1.55D-02 Cycle 3 Pass 1 IDiag 3: E= 0.296342274462518E-01 Delta-E= -0.001422797996 Rises=F Damp=F DIIS: error= 3.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.296342274462518E-01 IErMin= 3 ErrMin= 3.42D-04 ErrMax= 3.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-06 BMatP= 2.25D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.42D-03 Coeff-Com: 0.441D+00-0.107D+01 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.440D+00-0.107D+01 0.163D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=3.29D-04 MaxDP=2.27D-03 DE=-1.42D-03 OVMax= 3.58D-03 Cycle 4 Pass 1 IDiag 3: E= 0.295930284348742E-01 Delta-E= -0.000041199011 Rises=F Damp=F DIIS: error= 6.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.295930284348742E-01 IErMin= 4 ErrMin= 6.50D-05 ErrMax= 6.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 5.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D+00 0.541D+00-0.936D+00 0.161D+01 Coeff: -0.220D+00 0.541D+00-0.936D+00 0.161D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=4.41D-04 DE=-4.12D-05 OVMax= 8.44D-04 Cycle 5 Pass 1 IDiag 3: E= 0.295914479149815E-01 Delta-E= -0.000001580520 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.295914479149815E-01 IErMin= 5 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-09 BMatP= 2.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-01-0.215D+00 0.379D+00-0.770D+00 0.152D+01 Coeff: 0.874D-01-0.215D+00 0.379D+00-0.770D+00 0.152D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=7.86D-05 DE=-1.58D-06 OVMax= 1.78D-04 Cycle 6 Pass 1 IDiag 3: E= 0.295913803707606E-01 Delta-E= -0.000000067544 Rises=F Damp=F DIIS: error= 3.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.295913803707606E-01 IErMin= 6 ErrMin= 3.44D-06 ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-10 BMatP= 8.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-01 0.647D-01-0.115D+00 0.247D+00-0.656D+00 0.149D+01 Coeff: -0.263D-01 0.647D-01-0.115D+00 0.247D+00-0.656D+00 0.149D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=2.35D-05 DE=-6.75D-08 OVMax= 4.91D-05 Cycle 7 Pass 1 IDiag 3: E= 0.295913758593258E-01 Delta-E= -0.000000004511 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.295913758593258E-01 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-11 BMatP= 5.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.569D-02-0.140D-01 0.250D-01-0.570D-01 0.190D+00-0.693D+00 Coeff-Com: 0.154D+01 Coeff: 0.569D-02-0.140D-01 0.250D-01-0.570D-01 0.190D+00-0.693D+00 Coeff: 0.154D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=9.52D-07 MaxDP=6.95D-06 DE=-4.51D-09 OVMax= 1.23D-05 Cycle 8 Pass 1 IDiag 3: E= 0.295913755518313E-01 Delta-E= -0.000000000307 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.295913755518313E-01 IErMin= 8 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 4.24D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.776D-03 0.191D-02-0.345D-02 0.862D-02-0.357D-01 0.170D+00 Coeff-Com: -0.499D+00 0.136D+01 Coeff: -0.776D-03 0.191D-02-0.345D-02 0.862D-02-0.357D-01 0.170D+00 Coeff: -0.499D+00 0.136D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=6.81D-07 DE=-3.07D-10 OVMax= 8.03D-07 Cycle 9 Pass 1 IDiag 3: E= 0.295913755446406E-01 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.35D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.295913755446406E-01 IErMin= 9 ErrMin= 3.35D-08 ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.195D-03-0.478D-03 0.879D-03-0.234D-02 0.109D-01-0.584D-01 Coeff-Com: 0.187D+00-0.663D+00 0.152D+01 Coeff: 0.195D-03-0.478D-03 0.879D-03-0.234D-02 0.109D-01-0.584D-01 Coeff: 0.187D+00-0.663D+00 0.152D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=3.56D-08 MaxDP=2.87D-07 DE=-7.19D-12 OVMax= 2.70D-07 Cycle 10 Pass 1 IDiag 3: E= 0.295913755440438E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.295913755440438E-01 IErMin=10 ErrMin= 1.37D-08 ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 1.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.340D-04 0.833D-04-0.165D-03 0.590D-03-0.395D-02 0.254D-01 Coeff-Com: -0.872D-01 0.340D+00-0.103D+01 0.176D+01 Coeff: -0.340D-04 0.833D-04-0.165D-03 0.590D-03-0.395D-02 0.254D-01 Coeff: -0.872D-01 0.340D+00-0.103D+01 0.176D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=1.45D-07 DE=-5.97D-13 OVMax= 1.38D-07 Cycle 11 Pass 1 IDiag 3: E= 0.295913755439869E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.13D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.295913755439869E-01 IErMin=11 ErrMin= 4.13D-09 ErrMax= 4.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-15 BMatP= 1.16D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.294D-04 0.601D-04-0.235D-03 0.170D-02-0.113D-01 Coeff-Com: 0.392D-01-0.157D+00 0.522D+00-0.115D+01 0.175D+01 Coeff: 0.120D-04-0.294D-04 0.601D-04-0.235D-03 0.170D-02-0.113D-01 Coeff: 0.392D-01-0.157D+00 0.522D+00-0.115D+01 0.175D+01 Gap= 0.409 Goal= None Shift= 0.000 RMSDP=5.08D-09 MaxDP=5.23D-08 DE=-5.68D-14 OVMax= 4.94D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.295913755440E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0006 KE=-5.057801937715D+01 PE=-2.000871079383D+02 EE= 1.148146782021D+02 Leave Link 502 at Thu Oct 1 10:36:15 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 10:36:15 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:15 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:15 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.58371638D-07 1.59778771D-06-9.64696225D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001265325 0.000877051 -0.000123032 2 1 -0.000435862 0.000016845 0.000123985 3 1 -0.000320296 -0.000378599 0.000023221 4 6 -0.000620549 -0.000524459 -0.000182476 5 1 -0.000033628 -0.000304598 -0.000060841 6 6 0.000620768 0.000825072 0.001361332 7 1 -0.000048305 -0.000314596 -0.000030052 8 1 -0.000075019 0.000195846 -0.000452724 9 6 -0.000620828 -0.000825104 -0.001361272 10 1 0.000075005 -0.000195758 0.000452782 11 1 0.000048347 0.000314560 0.000029968 12 6 0.000620630 0.000524487 0.000182480 13 1 0.000033624 0.000304592 0.000060827 14 6 -0.001265372 -0.000877113 0.000122923 15 1 0.000435854 -0.000016840 -0.000123985 16 1 0.000320307 0.000378613 -0.000023136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361332 RMS 0.000536158 Leave Link 716 at Thu Oct 1 10:36:15 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 0.000773507 RMS 0.000250058 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 = .25006D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.45D-05 DEPred=-1.79D-05 R= 4.15D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 9.0288D-01 1.0194D+00 Trust test= 4.15D+00 RLast= 3.40D-01 DXMaxT set to 9.03D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00230 0.00648 0.01747 0.01761 Eigenvalues --- 0.03192 0.03198 0.03198 0.03233 0.04059 Eigenvalues --- 0.04060 0.05337 0.05461 0.09247 0.09705 Eigenvalues --- 0.12728 0.12765 0.14817 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16310 0.21848 0.21920 Eigenvalues --- 0.22000 0.24060 0.27083 0.31461 0.34784 Eigenvalues --- 0.35331 0.35424 0.35612 0.35701 0.36367 Eigenvalues --- 0.36648 0.36749 0.36807 0.36874 0.40135 Eigenvalues --- 0.62899 0.82719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-7.19097521D-05. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -7.45D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4318169632D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.91D-07 Info= 0 Equed=N FErr= 8.63D-10 BErr= 5.98D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 8.05D-07 Info= 0 Equed=N FErr= 1.68D-10 BErr= 3.83D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 6.88D-06 Info= 0 Equed=N FErr= 2.25D-11 BErr= 8.16D-17 Old DIIS coefficients: 2.70022 -2.51019 0.80997 0.00000 0.00000 RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.30776 -2.00000 0.69224 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06593872 RMS(Int)= 0.00149057 Iteration 2 RMS(Cart)= 0.00211528 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 ITry= 1 IFail=0 DXMaxC= 1.79D-01 DCOld= 1.00D+10 DXMaxT= 9.03D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04089 -0.00001 0.00006 -0.00021 -0.00016 2.04073 R2 2.04156 -0.00011 -0.00056 0.00003 -0.00054 2.04103 R3 2.51455 0.00069 0.00145 -0.00024 0.00121 2.51576 R4 2.06275 0.00031 -0.00039 0.00084 0.00045 2.06320 R5 2.83531 0.00007 0.00033 -0.00023 0.00010 2.83540 R6 2.10062 0.00006 -0.00157 0.00139 -0.00018 2.10044 R7 2.09525 0.00019 -0.00175 0.00136 -0.00039 2.09486 R8 2.90046 0.00077 0.00108 0.00111 0.00219 2.90265 R9 2.09525 0.00019 -0.00175 0.00136 -0.00039 2.09486 R10 2.10062 0.00006 -0.00157 0.00139 -0.00018 2.10044 R11 2.83531 0.00007 0.00033 -0.00023 0.00010 2.83540 R12 2.06275 0.00031 -0.00039 0.00084 0.00045 2.06320 R13 2.51455 0.00069 0.00145 -0.00024 0.00121 2.51576 R14 2.04089 -0.00001 0.00006 -0.00021 -0.00016 2.04073 R15 2.04156 -0.00011 -0.00056 0.00003 -0.00054 2.04103 A1 1.96180 0.00064 0.00335 0.00109 0.00444 1.96624 A2 2.16719 -0.00029 -0.00145 -0.00040 -0.00185 2.16534 A3 2.15419 -0.00035 -0.00190 -0.00068 -0.00258 2.15161 A4 2.12024 0.00016 -0.00123 0.00070 -0.00054 2.11970 A5 2.16180 -0.00030 0.00010 -0.00176 -0.00166 2.16014 A6 2.00110 0.00014 0.00110 0.00105 0.00215 2.00325 A7 1.90354 0.00009 -0.00316 -0.00021 -0.00337 1.90017 A8 1.94068 0.00019 -0.00132 0.00012 -0.00119 1.93949 A9 1.94563 -0.00036 0.00176 0.00023 0.00199 1.94762 A10 1.83250 0.00019 0.00422 0.00065 0.00487 1.83737 A11 1.91659 0.00002 -0.00064 0.00005 -0.00059 1.91600 A12 1.92147 -0.00009 -0.00080 -0.00081 -0.00161 1.91986 A13 1.92147 -0.00009 -0.00080 -0.00082 -0.00161 1.91986 A14 1.91659 0.00002 -0.00064 0.00005 -0.00059 1.91600 A15 1.94563 -0.00036 0.00176 0.00023 0.00199 1.94762 A16 1.83250 0.00019 0.00422 0.00065 0.00487 1.83737 A17 1.94068 0.00019 -0.00132 0.00012 -0.00119 1.93949 A18 1.90354 0.00009 -0.00316 -0.00021 -0.00337 1.90017 A19 2.00110 0.00014 0.00110 0.00105 0.00215 2.00325 A20 2.16180 -0.00030 0.00010 -0.00176 -0.00166 2.16014 A21 2.12024 0.00016 -0.00123 0.00070 -0.00054 2.11970 A22 2.16719 -0.00029 -0.00145 -0.00040 -0.00185 2.16534 A23 2.15419 -0.00035 -0.00190 -0.00068 -0.00258 2.15161 A24 1.96180 0.00064 0.00335 0.00109 0.00444 1.96624 D1 3.13707 0.00003 0.00003 0.00124 0.00126 3.13833 D2 -0.01514 0.00001 -0.00336 -0.00078 -0.00414 -0.01928 D3 -0.00490 0.00002 0.00049 0.00059 0.00107 -0.00383 D4 3.12608 0.00000 -0.00291 -0.00143 -0.00433 3.12174 D5 -1.92723 -0.00012 0.09281 0.02748 0.12030 -1.80693 D6 0.08540 0.00027 0.09532 0.02821 0.12353 0.20892 D7 2.23674 0.00003 0.09460 0.02741 0.12201 2.35876 D8 1.20440 -0.00014 0.08961 0.02559 0.11521 1.31961 D9 -3.06616 0.00025 0.09213 0.02632 0.11844 -2.94772 D10 -0.91481 0.00001 0.09141 0.02552 0.11693 -0.79789 D11 0.97933 0.00007 0.00101 0.00027 0.00129 0.98062 D12 -1.02999 -0.00011 -0.00325 -0.00008 -0.00333 -1.03333 D13 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D14 -1.13228 0.00018 0.00426 0.00035 0.00462 -1.12766 D15 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D16 1.02997 0.00011 0.00325 0.00008 0.00333 1.03330 D17 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D18 1.13225 -0.00018 -0.00427 -0.00034 -0.00462 1.12764 D19 -0.97936 -0.00007 -0.00101 -0.00027 -0.00129 -0.98064 D20 0.91480 -0.00001 -0.09142 -0.02552 -0.11693 0.79787 D21 -2.23675 -0.00003 -0.09461 -0.02741 -0.12202 -2.35877 D22 3.06615 -0.00025 -0.09213 -0.02632 -0.11845 2.94771 D23 -0.08540 -0.00027 -0.09533 -0.02821 -0.12354 -0.20894 D24 -1.20441 0.00014 -0.08962 -0.02559 -0.11521 -1.31962 D25 1.92722 0.00012 -0.09281 -0.02748 -0.12030 1.80692 D26 0.01514 -0.00001 0.00336 0.00078 0.00414 0.01928 D27 -3.12607 -0.00000 0.00290 0.00143 0.00433 -3.12174 D28 -3.13707 -0.00003 -0.00003 -0.00123 -0.00126 -3.13833 D29 0.00490 -0.00002 -0.00049 -0.00059 -0.00107 0.00383 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.178933 0.001800 NO RMS Displacement 0.065752 0.001200 NO Predicted change in Energy=-3.889545D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.026899 0.227674 -0.082269 2 1 0 3.140889 1.293082 0.052337 3 1 0 3.954809 -0.260594 -0.341340 4 6 0 1.872995 -0.421999 0.054612 5 1 0 1.805834 -1.501459 -0.094657 6 6 0 0.582891 0.241265 0.438026 7 1 0 0.367973 0.019322 1.505731 8 1 0 0.668663 1.345006 0.380726 9 6 0 -0.582891 -0.241254 -0.438027 10 1 0 -0.668655 -1.344997 -0.380738 11 1 0 -0.367977 -0.019301 -1.505731 12 6 0 -1.872997 0.421998 -0.054604 13 1 0 -1.805840 1.501455 0.094690 14 6 0 -3.026901 -0.227682 0.082260 15 1 0 -3.140886 -1.293087 -0.052370 16 1 0 -3.954812 0.260579 0.341339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079910 0.000000 3 H 1.080065 1.797598 0.000000 4 C 1.331281 2.132853 2.125272 0.000000 5 H 2.116851 3.100555 2.493731 1.091800 0.000000 6 C 2.498813 2.792566 3.497013 1.500430 2.194636 7 H 3.104037 3.379923 4.044183 2.136727 2.634666 8 H 2.650297 2.494481 3.728014 2.163117 3.101857 9 C 3.657464 4.057238 4.538771 2.511322 2.722504 10 H 4.027344 4.653992 4.749095 2.738875 2.495881 11 H 3.689502 4.057347 4.483359 2.760216 2.985528 12 C 4.903826 5.090115 5.874647 3.841447 4.151517 13 H 5.000920 4.951296 6.039869 4.151519 4.700802 14 C 6.073130 6.352578 6.994626 4.903825 5.000913 15 H 6.352574 6.794110 7.176241 5.090112 4.951288 16 H 6.994628 7.176250 7.956116 5.874646 6.039861 6 7 8 9 10 6 C 0.000000 7 H 1.111505 0.000000 8 H 1.108551 1.764508 0.000000 9 C 1.536015 2.179504 2.180130 0.000000 10 H 2.180130 2.548476 3.099090 1.108551 0.000000 11 H 2.179503 3.100325 2.548466 1.111505 1.764507 12 C 2.511322 2.760206 2.738885 1.500430 2.163117 13 H 2.722498 2.985501 2.495888 2.194636 3.101856 14 C 3.657469 3.689505 4.027359 2.498813 2.650298 15 H 4.057246 4.057362 4.654006 2.792566 2.494483 16 H 4.538775 4.483356 4.749111 3.497013 3.728015 11 12 13 14 15 11 H 0.000000 12 C 2.136727 0.000000 13 H 2.634672 1.091800 0.000000 14 C 3.104031 1.331281 2.116851 0.000000 15 H 3.379913 2.132853 3.100555 1.079910 0.000000 16 H 4.044179 2.125272 2.493731 1.080065 1.797598 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= 9.89D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.029812 0.151369 -0.134365 2 1 0 3.159555 1.209364 -0.307626 3 1 0 3.950164 -0.403672 -0.241233 4 6 0 1.866675 -0.415983 0.177935 5 1 0 1.783532 -1.492289 0.341271 6 6 0 0.586878 0.347358 0.353208 7 1 0 0.369984 0.441010 1.439315 8 1 0 0.688742 1.387988 -0.015027 9 6 0 -0.586876 -0.347349 -0.353210 10 1 0 -0.688734 -1.387983 0.015015 11 1 0 -0.369987 -0.440990 -1.439320 12 6 0 -1.866676 0.415984 -0.177925 13 1 0 -1.783537 1.492294 -0.341238 14 6 0 -3.029812 -0.151379 0.134359 15 1 0 -3.159552 -1.209379 0.307597 16 1 0 -3.950167 0.403657 0.241237 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7120136 1.3288057 1.2922578 Leave Link 202 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 100.635350076 ECS= 2.826361441 EG= 0.286851639 EHC= 0.000482031 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.749045187 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 135.7479887245 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti2.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999406 0.034431 -0.000671 0.001408 Ang= 3.95 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.382022064375462E-01 DIIS: error= 5.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.382022064375462E-01 IErMin= 1 ErrMin= 5.04D-03 ErrMax= 5.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.04D-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=1.25D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.317018008557568E-01 Delta-E= -0.006500405582 Rises=F Damp=F DIIS: error= 2.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.317018008557568E-01 IErMin= 2 ErrMin= 2.32D-03 ErrMax= 2.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.32D-02 Coeff-Com: -0.808D+00 0.181D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.789D+00 0.179D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.18D-03 MaxDP=1.25D-02 DE=-6.50D-03 OVMax= 1.87D-02 Cycle 3 Pass 1 IDiag 3: E= 0.296026444499375E-01 Delta-E= -0.002099156406 Rises=F Damp=F DIIS: error= 4.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.296026444499375E-01 IErMin= 3 ErrMin= 4.11D-04 ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-06 BMatP= 3.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 Coeff-Com: 0.443D+00-0.107D+01 0.163D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.441D+00-0.107D+01 0.163D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=4.02D-04 MaxDP=2.74D-03 DE=-2.10D-03 OVMax= 4.31D-03 Cycle 4 Pass 1 IDiag 3: E= 0.295413642527649E-01 Delta-E= -0.000061280197 Rises=F Damp=F DIIS: error= 7.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.295413642527649E-01 IErMin= 4 ErrMin= 7.83D-05 ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 8.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D+00 0.546D+00-0.941D+00 0.162D+01 Coeff: -0.223D+00 0.546D+00-0.941D+00 0.162D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=7.82D-05 MaxDP=5.39D-04 DE=-6.13D-05 OVMax= 1.02D-03 Cycle 5 Pass 1 IDiag 3: E= 0.295390343290194E-01 Delta-E= -0.000002329924 Rises=F Damp=F DIIS: error= 1.56D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.295390343290194E-01 IErMin= 5 ErrMin= 1.56D-05 ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 3.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.892D-01-0.219D+00 0.386D+00-0.778D+00 0.152D+01 Coeff: 0.892D-01-0.219D+00 0.386D+00-0.778D+00 0.152D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=9.49D-05 DE=-2.33D-06 OVMax= 2.16D-04 Cycle 6 Pass 1 IDiag 3: E= 0.295389365818721E-01 Delta-E= -0.000000097747 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.295389365818721E-01 IErMin= 6 ErrMin= 4.18D-06 ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-10 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-01 0.618D-01-0.110D+00 0.235D+00-0.628D+00 0.147D+01 Coeff: -0.251D-01 0.618D-01-0.110D+00 0.235D+00-0.628D+00 0.147D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=2.80D-05 DE=-9.77D-08 OVMax= 5.78D-05 Cycle 7 Pass 1 IDiag 3: E= 0.295389301676323E-01 Delta-E= -0.000000006414 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.295389301676323E-01 IErMin= 7 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-11 BMatP= 8.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-02-0.110D-01 0.198D-01-0.466D-01 0.170D+00-0.688D+00 Coeff-Com: 0.155D+01 Coeff: 0.445D-02-0.110D-01 0.198D-01-0.466D-01 0.170D+00-0.688D+00 Coeff: 0.155D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=8.81D-06 DE=-6.41D-09 OVMax= 1.49D-05 Cycle 8 Pass 1 IDiag 3: E= 0.295389297057227E-01 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.295389297057227E-01 IErMin= 8 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 6.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.821D-03-0.161D-02 0.487D-02-0.275D-01 0.155D+00 Coeff-Com: -0.464D+00 0.133D+01 Coeff: -0.331D-03 0.821D-03-0.161D-02 0.487D-02-0.275D-01 0.155D+00 Coeff: -0.464D+00 0.133D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=8.58D-07 DE=-4.62D-10 OVMax= 1.03D-06 Cycle 9 Pass 1 IDiag 3: E= 0.295389296959740E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.295389296959740E-01 IErMin= 9 ErrMin= 4.33D-08 ErrMax= 4.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 1.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.786D-04-0.197D-03 0.422D-03-0.152D-02 0.102D-01-0.641D-01 Coeff-Com: 0.207D+00-0.757D+00 0.161D+01 Coeff: 0.786D-04-0.197D-03 0.422D-03-0.152D-02 0.102D-01-0.641D-01 Coeff: 0.207D+00-0.757D+00 0.161D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=3.44D-07 DE=-9.75D-12 OVMax= 3.81D-07 Cycle 10 Pass 1 IDiag 3: E= 0.295389296950930E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.67D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.295389296950930E-01 IErMin=10 ErrMin= 1.67D-08 ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-14 BMatP= 1.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-05 0.262D-04-0.881D-04 0.535D-03-0.489D-02 0.335D-01 Coeff-Com: -0.112D+00 0.435D+00-0.114D+01 0.179D+01 Coeff: -0.982D-05 0.262D-04-0.881D-04 0.535D-03-0.489D-02 0.335D-01 Coeff: -0.112D+00 0.435D+00-0.114D+01 0.179D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=1.86D-07 DE=-8.81D-13 OVMax= 1.88D-07 Cycle 11 Pass 1 IDiag 3: E= 0.295389296948940E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.75D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.295389296948940E-01 IErMin=11 ErrMin= 4.75D-09 ErrMax= 4.75D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-15 BMatP= 1.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.629D-05-0.163D-04 0.467D-04-0.245D-03 0.211D-02-0.143D-01 Coeff-Com: 0.477D-01-0.187D+00 0.526D+00-0.109D+01 0.172D+01 Coeff: 0.629D-05-0.163D-04 0.467D-04-0.245D-03 0.211D-02-0.143D-01 Coeff: 0.477D-01-0.187D+00 0.526D+00-0.109D+01 0.172D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=6.19D-09 MaxDP=6.12D-08 DE=-1.99D-13 OVMax= 6.18D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.295389296949E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0006 KE=-5.058165417644D+01 PE=-1.998154641942D+02 EE= 1.146786685758D+02 Leave Link 502 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 1.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 1.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:16 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.55485184D-07 1.56958218D-06 7.16903983D-08 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341721 0.000373583 0.000022004 2 1 -0.000190671 -0.000033775 0.000040853 3 1 -0.000122673 -0.000155838 -0.000038948 4 6 -0.000128992 -0.000210552 -0.000055213 5 1 0.000012652 -0.000139699 -0.000039604 6 6 0.000338492 0.000116962 0.000322195 7 1 -0.000106294 -0.000105506 0.000091872 8 1 -0.000031776 0.000215985 -0.000173372 9 6 -0.000338520 -0.000116917 -0.000322245 10 1 0.000031759 -0.000216004 0.000173425 11 1 0.000106325 0.000105470 -0.000091887 12 6 0.000129055 0.000210599 0.000055237 13 1 -0.000012686 0.000139675 0.000039596 14 6 -0.000341739 -0.000373604 -0.000021972 15 1 0.000190667 0.000033777 -0.000040865 16 1 0.000122679 0.000155845 0.000038925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373604 RMS 0.000178281 Leave Link 716 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264188 RMS 0.000107854 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 = .10785D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.24D-05 DEPred=-3.89D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 1.5185D+00 1.2424D+00 Trust test= 1.35D+00 RLast= 4.14D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00230 0.00648 0.01746 0.01765 Eigenvalues --- 0.03177 0.03198 0.03198 0.03238 0.04020 Eigenvalues --- 0.04060 0.05014 0.05341 0.09256 0.09368 Eigenvalues --- 0.12705 0.12770 0.13904 0.15999 0.16000 Eigenvalues --- 0.16000 0.16011 0.16261 0.21862 0.21955 Eigenvalues --- 0.22000 0.23108 0.26762 0.31461 0.33993 Eigenvalues --- 0.35331 0.35424 0.35475 0.35704 0.36367 Eigenvalues --- 0.36648 0.36742 0.36807 0.36865 0.37486 Eigenvalues --- 0.62899 0.82246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-6.63879191D-06. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -5.24D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8765581209D-02 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 1.76D-07 Info= 0 Equed=N FErr= 1.53D-09 BErr= 7.78D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 5.97D-07 Info= 0 Equed=N FErr= 4.50D-10 BErr= 2.58D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.97D-07 Info= 0 Equed=N FErr= 2.15D-10 BErr= 0.00D+00 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.38D-06 Info= 0 Equed=N FErr= 1.33D-11 BErr= 5.34D-17 RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.39829 -0.68529 0.28701 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01044142 RMS(Int)= 0.00004096 Iteration 2 RMS(Cart)= 0.00005434 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 ITry= 1 IFail=0 DXMaxC= 3.02D-02 DCOld= 1.00D+10 DXMaxT= 1.24D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04073 -0.00005 -0.00010 -0.00011 -0.00021 2.04053 R2 2.04103 -0.00003 -0.00015 -0.00000 -0.00015 2.04088 R3 2.51576 0.00011 0.00027 0.00014 0.00041 2.51617 R4 2.06320 0.00014 0.00033 0.00002 0.00035 2.06356 R5 2.83540 0.00002 -0.00001 0.00011 0.00010 2.83550 R6 2.10044 0.00013 0.00016 0.00002 0.00018 2.10062 R7 2.09486 0.00022 0.00021 0.00025 0.00046 2.09531 R8 2.90265 0.00020 0.00116 -0.00017 0.00100 2.90364 R9 2.09486 0.00022 0.00021 0.00025 0.00046 2.09531 R10 2.10044 0.00013 0.00016 0.00002 0.00018 2.10062 R11 2.83540 0.00002 -0.00001 0.00011 0.00010 2.83550 R12 2.06320 0.00014 0.00033 0.00002 0.00035 2.06356 R13 2.51576 0.00011 0.00027 0.00014 0.00041 2.51617 R14 2.04073 -0.00005 -0.00010 -0.00011 -0.00021 2.04053 R15 2.04103 -0.00003 -0.00015 -0.00000 -0.00015 2.04088 A1 1.96624 0.00026 0.00177 0.00083 0.00260 1.96884 A2 2.16534 -0.00013 -0.00080 -0.00046 -0.00126 2.16407 A3 2.15161 -0.00014 -0.00097 -0.00037 -0.00134 2.15027 A4 2.11970 0.00011 0.00020 0.00011 0.00031 2.12001 A5 2.16014 -0.00026 -0.00081 -0.00078 -0.00159 2.15855 A6 2.00325 0.00016 0.00059 0.00069 0.00129 2.00454 A7 1.90017 0.00008 -0.00032 0.00095 0.00063 1.90080 A8 1.93949 0.00006 -0.00002 -0.00035 -0.00037 1.93912 A9 1.94762 -0.00010 -0.00032 0.00010 -0.00022 1.94740 A10 1.83737 0.00007 0.00173 0.00045 0.00218 1.83954 A11 1.91600 -0.00004 -0.00024 -0.00048 -0.00071 1.91529 A12 1.91986 -0.00006 -0.00072 -0.00065 -0.00137 1.91849 A13 1.91986 -0.00006 -0.00072 -0.00065 -0.00137 1.91849 A14 1.91600 -0.00004 -0.00024 -0.00048 -0.00071 1.91529 A15 1.94762 -0.00010 -0.00032 0.00010 -0.00022 1.94740 A16 1.83737 0.00007 0.00173 0.00045 0.00218 1.83954 A17 1.93949 0.00006 -0.00002 -0.00035 -0.00037 1.93912 A18 1.90017 0.00008 -0.00032 0.00095 0.00063 1.90080 A19 2.00325 0.00016 0.00059 0.00069 0.00129 2.00454 A20 2.16014 -0.00026 -0.00081 -0.00078 -0.00159 2.15855 A21 2.11970 0.00011 0.00020 0.00011 0.00031 2.12001 A22 2.16534 -0.00013 -0.00080 -0.00046 -0.00126 2.16407 A23 2.15161 -0.00014 -0.00097 -0.00037 -0.00134 2.15027 A24 1.96624 0.00026 0.00177 0.00083 0.00260 1.96884 D1 3.13833 -0.00000 0.00056 -0.00098 -0.00041 3.13792 D2 -0.01928 0.00002 -0.00046 0.00101 0.00054 -0.01874 D3 -0.00383 0.00002 0.00043 0.00027 0.00070 -0.00313 D4 3.12174 0.00004 -0.00060 0.00225 0.00165 3.12340 D5 -1.80693 -0.00008 0.01904 -0.00117 0.01787 -1.78906 D6 0.20892 0.00009 0.02094 -0.00026 0.02068 0.22960 D7 2.35876 -0.00002 0.01976 -0.00128 0.01848 2.37724 D8 1.31961 -0.00006 0.01807 0.00069 0.01876 1.33837 D9 -2.94772 0.00011 0.01997 0.00160 0.02157 -2.92615 D10 -0.79789 0.00000 0.01879 0.00058 0.01937 -0.77851 D11 0.98062 0.00004 0.00077 0.00084 0.00162 0.98223 D12 -1.03333 0.00001 -0.00077 0.00094 0.00018 -1.03315 D13 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D14 -1.12766 0.00003 0.00154 -0.00009 0.00145 -1.12621 D15 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D16 1.03330 -0.00001 0.00077 -0.00093 -0.00016 1.03314 D17 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D18 1.12764 -0.00003 -0.00153 0.00010 -0.00143 1.12620 D19 -0.98064 -0.00004 -0.00077 -0.00084 -0.00160 -0.98224 D20 0.79787 -0.00000 -0.01879 -0.00058 -0.01937 0.77850 D21 -2.35877 0.00002 -0.01976 0.00128 -0.01848 -2.37726 D22 2.94771 -0.00011 -0.01997 -0.00160 -0.02157 2.92614 D23 -0.20894 -0.00009 -0.02094 0.00026 -0.02068 -0.22962 D24 -1.31962 0.00006 -0.01807 -0.00069 -0.01876 -1.33838 D25 1.80692 0.00008 -0.01904 0.00117 -0.01787 1.78904 D26 0.01928 -0.00002 0.00046 -0.00101 -0.00054 0.01874 D27 -3.12174 -0.00004 0.00060 -0.00225 -0.00165 -3.12340 D28 -3.13833 0.00000 -0.00056 0.00097 0.00041 -3.13793 D29 0.00383 -0.00002 -0.00043 -0.00027 -0.00070 0.00313 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.030172 0.001800 NO RMS Displacement 0.010440 0.001200 NO Predicted change in Energy=-3.179969D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.029880 0.227755 -0.078287 2 1 0 3.144821 1.291640 0.066304 3 1 0 3.956440 -0.261721 -0.339568 4 6 0 1.873664 -0.420191 0.049080 5 1 0 1.803806 -1.498237 -0.110205 6 6 0 0.584939 0.245279 0.433507 7 1 0 0.374416 0.031478 1.503843 8 1 0 0.669398 1.348711 0.364769 9 6 0 -0.584938 -0.245274 -0.433504 10 1 0 -0.669394 -1.348707 -0.364771 11 1 0 -0.374417 -0.031468 -1.503840 12 6 0 -1.873664 0.420191 -0.049073 13 1 0 -1.803807 1.498233 0.110231 14 6 0 -3.029882 -0.227756 0.078275 15 1 0 -3.144824 -1.291639 -0.066335 16 1 0 -3.956443 0.261716 0.339559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079801 0.000000 3 H 1.079985 1.798996 0.000000 4 C 1.331500 2.132254 2.124645 0.000000 5 H 2.117386 3.100466 2.493073 1.091986 0.000000 6 C 2.497994 2.789751 3.495957 1.500482 2.195701 7 H 3.097281 3.365958 4.039186 2.137307 2.643545 8 H 2.650418 2.494005 3.727496 2.163084 3.101225 9 C 3.662901 4.064852 4.542379 2.511614 2.716714 10 H 4.031368 4.658916 4.751896 2.738714 2.490759 11 H 3.699815 4.074433 4.490531 2.759806 2.972925 12 C 4.907405 5.094893 5.877032 3.841659 4.148239 13 H 5.001418 4.953133 6.039884 4.148238 4.694922 14 C 6.078874 6.358905 6.998888 4.907407 5.001418 15 H 6.358904 6.800777 7.180762 5.094895 4.953135 16 H 6.998890 7.180764 7.959204 5.877033 6.039884 6 7 8 9 10 6 C 0.000000 7 H 1.111598 0.000000 8 H 1.108793 1.766241 0.000000 9 C 1.536542 2.179510 2.179768 0.000000 10 H 2.179768 2.546795 3.098492 1.108793 0.000000 11 H 2.179510 3.100140 2.546791 1.111598 1.766240 12 C 2.511614 2.759803 2.738719 1.500482 2.163083 13 H 2.716709 2.972908 2.490761 2.195702 3.101224 14 C 3.662906 3.699823 4.031377 2.497994 2.650419 15 H 4.064860 4.074450 4.658926 2.789751 2.494008 16 H 4.542384 4.490535 4.751905 3.495957 3.727497 11 12 13 14 15 11 H 0.000000 12 C 2.137307 0.000000 13 H 2.643551 1.091986 0.000000 14 C 3.097274 1.331500 2.117386 0.000000 15 H 3.365948 2.132254 3.100466 1.079801 0.000000 16 H 4.039182 2.124645 2.493073 1.079985 1.798996 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= 1.25D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032875 0.149704 -0.132032 2 1 0 3.164137 1.207511 -0.304612 3 1 0 3.951545 -0.408547 -0.235813 4 6 0 1.867142 -0.415331 0.175692 5 1 0 1.780724 -1.491648 0.338504 6 6 0 0.589188 0.352616 0.344620 7 1 0 0.376921 0.464436 1.430019 8 1 0 0.690277 1.386285 -0.043619 9 6 0 -0.589187 -0.352611 -0.344618 10 1 0 -0.690272 -1.386282 0.043617 11 1 0 -0.376921 -0.464426 -1.430017 12 6 0 -1.867142 0.415332 -0.175684 13 1 0 -1.780724 1.491652 -0.338477 14 6 0 -3.032876 -0.149709 0.132022 15 1 0 -3.164139 -1.207520 0.304583 16 1 0 -3.951548 0.408538 0.235807 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8050442 1.3274558 1.2898858 Leave Link 202 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 100.623359680 ECS= 2.825370481 EG= 0.286827338 EHC= 0.000481554 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.736039053 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 135.7349825907 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Leave Link 302 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 1.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l401.exe) Initial guess from the checkpoint file: "hexadiene_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004329 -0.000091 0.000181 Ang= 0.50 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 2.0 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l502.exe) Keep J ints in memory in canonical form, NReq=862326. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 2 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. NGot= 8126464000 LenX= 8126398447 LenY= 8126396850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Cycle 1 Pass 1 IDiag 1: E= 0.297521088518806E-01 DIIS: error= 8.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.297521088518806E-01 IErMin= 1 ErrMin= 8.71D-04 ErrMax= 8.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 3.72D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.83D-04 MaxDP=2.09D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.295894193076833E-01 Delta-E= -0.000162689544 Rises=F Damp=F DIIS: error= 3.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.295894193076833E-01 IErMin= 2 ErrMin= 3.82D-04 ErrMax= 3.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-06 BMatP= 3.72D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.82D-03 Coeff-Com: -0.815D+00 0.182D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.812D+00 0.181D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.51D-04 MaxDP=2.09D-03 DE=-1.63D-04 OVMax= 3.02D-03 Cycle 3 Pass 1 IDiag 3: E= 0.295363638840342E-01 Delta-E= -0.000053055424 Rises=F Damp=F DIIS: error= 6.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.295363638840342E-01 IErMin= 3 ErrMin= 6.43D-05 ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-07 BMatP= 8.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D+00-0.109D+01 0.163D+01 Coeff: 0.460D+00-0.109D+01 0.163D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=4.41D-04 DE=-5.31D-05 OVMax= 7.30D-04 Cycle 4 Pass 1 IDiag 3: E= 0.295348740803547E-01 Delta-E= -0.000001489804 Rises=F Damp=F DIIS: error= 1.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.295348740803547E-01 IErMin= 4 ErrMin= 1.27D-05 ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-09 BMatP= 2.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D+00 0.588D+00-0.992D+00 0.165D+01 Coeff: -0.245D+00 0.588D+00-0.992D+00 0.165D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=9.12D-05 DE=-1.49D-06 OVMax= 1.80D-04 Cycle 5 Pass 1 IDiag 3: E= 0.295348094825840E-01 Delta-E= -0.000000064598 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.295348094825840E-01 IErMin= 5 ErrMin= 2.70D-06 ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 8.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D+00-0.286D+00 0.490D+00-0.922D+00 0.160D+01 Coeff: 0.119D+00-0.286D+00 0.490D+00-0.922D+00 0.160D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=1.73D-05 DE=-6.46D-08 OVMax= 3.77D-05 Cycle 6 Pass 1 IDiag 3: E= 0.295348069134889E-01 Delta-E= -0.000000002569 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.295348069134889E-01 IErMin= 6 ErrMin= 7.20D-07 ErrMax= 7.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.593D-01 0.142D+00-0.244D+00 0.465D+00-0.916D+00 0.161D+01 Coeff: -0.593D-01 0.142D+00-0.244D+00 0.465D+00-0.916D+00 0.161D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.82D-07 MaxDP=4.32D-06 DE=-2.57D-09 OVMax= 8.05D-06 Cycle 7 Pass 1 IDiag 3: E= 0.295348067814700E-01 Delta-E= -0.000000000132 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.295348067814700E-01 IErMin= 7 ErrMin= 1.80D-07 ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-13 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-01-0.464D-01 0.794D-01-0.152D+00 0.309D+00-0.720D+00 Coeff-Com: 0.151D+01 Coeff: 0.193D-01-0.464D-01 0.794D-01-0.152D+00 0.309D+00-0.720D+00 Coeff: 0.151D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=1.13D-06 DE=-1.32D-10 OVMax= 1.48D-06 Cycle 8 Pass 1 IDiag 3: E= 0.295348067751604E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.19D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.295348067751604E-01 IErMin= 8 ErrMin= 2.19D-08 ErrMax= 2.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-14 BMatP= 9.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-02 0.118D-01-0.203D-01 0.388D-01-0.791D-01 0.197D+00 Coeff-Com: -0.498D+00 0.135D+01 Coeff: -0.493D-02 0.118D-01-0.203D-01 0.388D-01-0.791D-01 0.197D+00 Coeff: -0.498D+00 0.135D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.14D-07 DE=-6.31D-12 OVMax= 1.30D-07 Cycle 9 Pass 1 IDiag 3: E= 0.295348067750467E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.82D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.295348067750467E-01 IErMin= 9 ErrMin= 4.82D-09 ErrMax= 4.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-15 BMatP= 2.34D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D-02-0.336D-02 0.576D-02-0.110D-01 0.223D-01-0.573D-01 Coeff-Com: 0.158D+00-0.625D+00 0.151D+01 Coeff: 0.140D-02-0.336D-02 0.576D-02-0.110D-01 0.223D-01-0.573D-01 Coeff: 0.158D+00-0.625D+00 0.151D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.39D-09 MaxDP=3.07D-08 DE=-1.14D-13 OVMax= 6.16D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.295348067750E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0006 KE=-5.058188098658D+01 PE=-1.997898021131D+02 EE= 1.146662353158D+02 Leave Link 502 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 1.6 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 10:36:17 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth=40 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.63254583D-07 6.15199188D-07-2.90970129D-08 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020048 0.000072387 -0.000027149 2 1 -0.000023890 -0.000017986 0.000028061 3 1 -0.000013417 -0.000028579 0.000009868 4 6 -0.000038081 -0.000050744 -0.000049162 5 1 0.000009860 0.000011507 0.000029750 6 6 0.000100994 -0.000033322 0.000041685 7 1 -0.000006642 -0.000003899 0.000015317 8 1 0.000006005 0.000084697 -0.000003394 9 6 -0.000101003 0.000033350 -0.000041688 10 1 -0.000006009 -0.000084718 0.000003422 11 1 0.000006639 0.000003892 -0.000015311 12 6 0.000038107 0.000050767 0.000049095 13 1 -0.000009861 -0.000011522 -0.000029721 14 6 -0.000020069 -0.000072388 0.000027105 15 1 0.000023895 0.000017983 -0.000028034 16 1 0.000013426 0.000028575 -0.000009845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101003 RMS 0.000039410 Leave Link 716 at Thu Oct 1 10:36:17 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084978 RMS 0.000024605 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 = .24605D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -4.12D-06 DEPred=-3.18D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 2.0895D+00 2.0403D-01 Trust test= 1.30D+00 RLast= 6.80D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00230 0.00648 0.01745 0.01809 Eigenvalues --- 0.03081 0.03198 0.03198 0.03288 0.03980 Eigenvalues --- 0.04068 0.04869 0.05347 0.08937 0.09247 Eigenvalues --- 0.12488 0.12765 0.13354 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16257 0.20826 0.21866 Eigenvalues --- 0.22000 0.22573 0.26690 0.31461 0.32153 Eigenvalues --- 0.35277 0.35331 0.35424 0.35685 0.36367 Eigenvalues --- 0.36648 0.36713 0.36807 0.36882 0.37118 Eigenvalues --- 0.62899 0.82369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.28606120D-07. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -4.12D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7003204896D-03 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 1.98D-08 Info= 0 Equed=N FErr= 9.66D-09 BErr= 6.96D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.74D-07 Info= 0 Equed=N FErr= 4.51D-10 BErr= 6.17D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.33D-07 Info= 0 Equed=N FErr= 1.80D-10 BErr= 1.30D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.36D-06 Info= 0 Equed=N FErr= 1.12D-11 BErr= 7.96D-17 RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.79735 0.40889 -0.41910 0.21286 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027115 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000065 ITry= 1 IFail=0 DXMaxC= 9.94D-04 DCOld= 1.00D+10 DXMaxT= 1.24D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04053 -0.00002 -0.00002 -0.00004 -0.00006 2.04047 R2 2.04088 -0.00000 -0.00003 0.00002 -0.00001 2.04086 R3 2.51617 -0.00000 0.00001 0.00003 0.00004 2.51621 R4 2.06356 -0.00002 0.00014 -0.00014 -0.00001 2.06355 R5 2.83550 -0.00003 -0.00004 -0.00003 -0.00007 2.83543 R6 2.10062 0.00002 0.00010 -0.00006 0.00003 2.10065 R7 2.09531 0.00008 0.00010 0.00012 0.00022 2.09554 R8 2.90364 0.00008 0.00047 -0.00012 0.00035 2.90399 R9 2.09531 0.00008 0.00010 0.00012 0.00022 2.09554 R10 2.10062 0.00002 0.00010 -0.00006 0.00003 2.10065 R11 2.83550 -0.00003 -0.00004 -0.00003 -0.00007 2.83543 R12 2.06356 -0.00002 0.00014 -0.00014 -0.00001 2.06355 R13 2.51617 -0.00000 0.00001 0.00003 0.00004 2.51621 R14 2.04053 -0.00002 -0.00002 -0.00004 -0.00006 2.04047 R15 2.04088 -0.00000 -0.00003 0.00002 -0.00001 2.04086 A1 1.96884 0.00004 0.00039 0.00008 0.00047 1.96931 A2 2.16407 -0.00002 -0.00017 -0.00005 -0.00022 2.16385 A3 2.15027 -0.00002 -0.00022 -0.00003 -0.00025 2.15002 A4 2.12001 0.00002 0.00013 -0.00002 0.00012 2.12013 A5 2.15855 -0.00005 -0.00013 -0.00020 -0.00033 2.15822 A6 2.00454 0.00003 -0.00001 0.00021 0.00020 2.00474 A7 1.90080 0.00001 -0.00006 0.00021 0.00015 1.90095 A8 1.93912 0.00000 0.00017 -0.00016 0.00001 1.93913 A9 1.94740 -0.00001 -0.00037 0.00023 -0.00014 1.94726 A10 1.83954 -0.00000 0.00040 -0.00018 0.00023 1.83977 A11 1.91529 -0.00000 0.00002 -0.00013 -0.00011 1.91518 A12 1.91849 0.00000 -0.00012 0.00000 -0.00012 1.91837 A13 1.91849 0.00000 -0.00012 0.00000 -0.00012 1.91837 A14 1.91529 -0.00000 0.00002 -0.00013 -0.00011 1.91518 A15 1.94740 -0.00001 -0.00037 0.00023 -0.00014 1.94726 A16 1.83954 -0.00000 0.00040 -0.00018 0.00023 1.83977 A17 1.93912 0.00000 0.00017 -0.00016 0.00001 1.93913 A18 1.90080 0.00001 -0.00006 0.00021 0.00015 1.90095 A19 2.00454 0.00003 -0.00001 0.00021 0.00020 2.00474 A20 2.15855 -0.00005 -0.00013 -0.00020 -0.00033 2.15822 A21 2.12001 0.00002 0.00013 -0.00002 0.00012 2.12013 A22 2.16407 -0.00002 -0.00017 -0.00005 -0.00022 2.16385 A23 2.15027 -0.00002 -0.00022 -0.00003 -0.00025 2.15002 A24 1.96884 0.00004 0.00039 0.00008 0.00047 1.96931 D1 3.13792 0.00003 0.00039 0.00049 0.00088 3.13880 D2 -0.01874 0.00001 -0.00009 0.00039 0.00030 -0.01844 D3 -0.00313 -0.00000 0.00008 0.00012 0.00020 -0.00292 D4 3.12340 -0.00002 -0.00039 0.00002 -0.00038 3.12302 D5 -1.78906 0.00001 -0.00022 0.00016 -0.00007 -1.78913 D6 0.22960 0.00001 0.00033 -0.00003 0.00030 0.22990 D7 2.37724 0.00001 0.00003 0.00002 0.00005 2.37729 D8 1.33837 -0.00001 -0.00067 0.00006 -0.00061 1.33776 D9 -2.92615 -0.00001 -0.00012 -0.00013 -0.00025 -2.92640 D10 -0.77851 -0.00001 -0.00042 -0.00008 -0.00049 -0.77901 D11 0.98223 -0.00000 0.00013 0.00004 0.00017 0.98241 D12 -1.03315 -0.00000 -0.00031 0.00033 0.00003 -1.03312 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.12621 0.00000 0.00044 -0.00029 0.00015 -1.12607 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03314 0.00000 0.00031 -0.00033 -0.00002 1.03312 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.12620 -0.00000 -0.00044 0.00029 -0.00014 1.12606 D19 -0.98224 0.00000 -0.00013 -0.00004 -0.00017 -0.98241 D20 0.77850 0.00001 0.00042 0.00008 0.00049 0.77899 D21 -2.37726 -0.00001 -0.00003 -0.00002 -0.00005 -2.37731 D22 2.92614 0.00001 0.00012 0.00013 0.00025 2.92638 D23 -0.22962 -0.00001 -0.00033 0.00003 -0.00030 -0.22991 D24 -1.33838 0.00001 0.00067 -0.00006 0.00061 -1.33777 D25 1.78904 -0.00001 0.00022 -0.00016 0.00007 1.78911 D26 0.01874 -0.00001 0.00009 -0.00039 -0.00030 0.01844 D27 -3.12340 0.00002 0.00039 -0.00002 0.00037 -3.12302 D28 -3.13793 -0.00003 -0.00039 -0.00049 -0.00088 -3.13880 D29 0.00313 0.00000 -0.00008 -0.00012 -0.00020 0.00292 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000994 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.424293D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0798 -DE/DX = 0.0 ! ! R2 R(1,3) 1.08 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3315 -DE/DX = 0.0 ! ! R4 R(4,5) 1.092 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5005 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1116 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1088 -DE/DX = 0.0001 ! ! R8 R(6,9) 1.5365 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.1088 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.1116 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5005 -DE/DX = 0.0 ! ! R12 R(12,13) 1.092 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3315 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0798 -DE/DX = 0.0 ! ! R15 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8062 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9923 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2016 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4675 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.6759 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.8516 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.908 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.1036 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.5778 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.3981 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.7378 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.9213 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.9213 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.7378 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.5778 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.3981 -DE/DX = 0.0 ! ! A17 A(10,9,12) 111.1036 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.908 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.8516 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.6759 -DE/DX = -0.0001 ! ! A21 A(13,12,14) 121.4675 -DE/DX = 0.0 ! ! A22 A(12,14,15) 123.9923 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.2016 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8062 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7898 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0735 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1792 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.9575 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -102.5056 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 13.1553 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 136.2059 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 76.6829 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -167.6562 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -44.6056 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 56.2779 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -59.1952 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9997 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.5272 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9997 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 59.1946 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9997 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.5267 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.2785 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 44.6047 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -136.2068 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 167.6553 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -13.1562 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -76.6838 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 102.5047 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0735 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.9575 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7899 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 7 0.231 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:18 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 3.029880 0.227755 -0.078287 2 1 0 3.144821 1.291640 0.066304 3 1 0 3.956440 -0.261721 -0.339568 4 6 0 1.873664 -0.420191 0.049080 5 1 0 1.803806 -1.498237 -0.110205 6 6 0 0.584939 0.245279 0.433507 7 1 0 0.374416 0.031478 1.503843 8 1 0 0.669398 1.348711 0.364769 9 6 0 -0.584938 -0.245274 -0.433504 10 1 0 -0.669394 -1.348707 -0.364771 11 1 0 -0.374417 -0.031468 -1.503840 12 6 0 -1.873664 0.420191 -0.049073 13 1 0 -1.803807 1.498233 0.110231 14 6 0 -3.029882 -0.227756 0.078275 15 1 0 -3.144824 -1.291639 -0.066335 16 1 0 -3.956443 0.261716 0.339559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079801 0.000000 3 H 1.079985 1.798996 0.000000 4 C 1.331500 2.132254 2.124645 0.000000 5 H 2.117386 3.100466 2.493073 1.091986 0.000000 6 C 2.497994 2.789751 3.495957 1.500482 2.195701 7 H 3.097281 3.365958 4.039186 2.137307 2.643545 8 H 2.650418 2.494005 3.727496 2.163084 3.101225 9 C 3.662901 4.064852 4.542379 2.511614 2.716714 10 H 4.031368 4.658916 4.751896 2.738714 2.490759 11 H 3.699815 4.074433 4.490531 2.759806 2.972925 12 C 4.907405 5.094893 5.877032 3.841659 4.148239 13 H 5.001418 4.953133 6.039884 4.148238 4.694922 14 C 6.078874 6.358905 6.998888 4.907407 5.001418 15 H 6.358904 6.800777 7.180762 5.094895 4.953135 16 H 6.998890 7.180764 7.959204 5.877033 6.039884 6 7 8 9 10 6 C 0.000000 7 H 1.111598 0.000000 8 H 1.108793 1.766241 0.000000 9 C 1.536542 2.179510 2.179768 0.000000 10 H 2.179768 2.546795 3.098492 1.108793 0.000000 11 H 2.179510 3.100140 2.546791 1.111598 1.766240 12 C 2.511614 2.759803 2.738719 1.500482 2.163083 13 H 2.716709 2.972908 2.490761 2.195702 3.101224 14 C 3.662906 3.699823 4.031377 2.497994 2.650419 15 H 4.064860 4.074450 4.658926 2.789751 2.494008 16 H 4.542384 4.490535 4.751905 3.495957 3.727497 11 12 13 14 15 11 H 0.000000 12 C 2.137307 0.000000 13 H 2.643551 1.091986 0.000000 14 C 3.097274 1.331500 2.117386 0.000000 15 H 3.365948 2.132254 3.100466 1.079801 0.000000 16 H 4.039182 2.124645 2.493073 1.079985 1.798996 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= 3.82D-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 3.032875 0.149704 -0.132032 2 1 0 3.164137 1.207511 -0.304612 3 1 0 3.951545 -0.408547 -0.235813 4 6 0 1.867142 -0.415331 0.175692 5 1 0 1.780724 -1.491648 0.338504 6 6 0 0.589188 0.352616 0.344620 7 1 0 0.376921 0.464436 1.430019 8 1 0 0.690277 1.386285 -0.043619 9 6 0 -0.589187 -0.352611 -0.344618 10 1 0 -0.690272 -1.386282 0.043617 11 1 0 -0.376921 -0.464426 -1.430017 12 6 0 -1.867142 0.415332 -0.175684 13 1 0 -1.780724 1.491652 -0.338477 14 6 0 -3.032876 -0.149709 0.132022 15 1 0 -3.164139 -1.207520 0.304583 16 1 0 -3.951548 0.408538 0.235807 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8050442 1.3274558 1.2898858 Leave Link 202 at Thu Oct 1 10:36:18 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/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 -- -1.05535 -0.99905 -0.92256 -0.80663 -0.73295 Alpha occ. eigenvalues -- -0.70506 -0.59415 -0.58363 -0.55659 -0.51406 Alpha occ. eigenvalues -- -0.50419 -0.48938 -0.44577 -0.43654 -0.42770 Alpha occ. eigenvalues -- -0.37844 -0.36756 Alpha virt. eigenvalues -- 0.04257 0.04624 0.14441 0.15532 0.16923 Alpha virt. eigenvalues -- 0.19409 0.20349 0.21172 0.21690 0.22058 Alpha virt. eigenvalues -- 0.22422 0.22613 0.23045 0.23958 0.24013 Alpha virt. eigenvalues -- 0.24329 0.24359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.380514 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847370 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.072672 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867333 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.279901 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 0.849185 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855094 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.279901 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855094 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849185 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.072672 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 0.867333 0.000000 0.000000 0.000000 14 C 0.000000 4.380514 0.000000 0.000000 15 H 0.000000 0.000000 0.847370 0.000000 16 H 0.000000 0.000000 0.000000 0.847930 Mulliken charges: 1 1 C -0.380514 2 H 0.152630 3 H 0.152070 4 C -0.072672 5 H 0.132667 6 C -0.279901 7 H 0.150815 8 H 0.144906 9 C -0.279901 10 H 0.144906 11 H 0.150815 12 C -0.072672 13 H 0.132667 14 C -0.380514 15 H 0.152630 16 H 0.152070 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075814 4 C 0.059994 6 C 0.015820 9 C 0.015820 12 C 0.059994 14 C -0.075814 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 N-N= 1.357349825907D+02 E-N=-1.997898021209D+02 KE=-5.058188098658D+01 Leave Link 601 at Thu Oct 1 10:36:18 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CX1-137-3-1\FOpt\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P opt freq pm6\\hexadiene anti2 pm6\\0,1\C,3.0298795175,0.2277545974,-0.0782 870343\H,3.1448213347,1.2916402432,0.066303559\H,3.9564399689,-0.26172 10471,-0.3395684661\C,1.8736635073,-0.4201911657,0.0490801447\H,1.8038 058984,-1.4982367967,-0.1102046715\C,0.5849388559,0.245278619,0.433506 6745\H,0.3744157885,0.0314775822,1.5038427077\H,0.6693977219,1.3487110 199,0.3647694915\C,-0.5849381761,-0.2452737794,-0.4335039977\H,-0.6693 939315,-1.3487066601,-0.3647714404\H,-0.3744171046,-0.0314679089,-1.50 38395115\C,-1.8736643694,0.420190609,-0.0490732369\H,-1.8038068704,1.4 982334569,0.1102305722\C,-3.0298818066,-0.2277562786,0.0782752497\H,-3 .1448238733,-1.2916391716,-0.0663353674\H,-3.9564434612,0.2617156806,0 .3395593265\\Version=ES64L-G16RevC.01\State=1-A\HF=0.0295348\RMSD=5.38 7e-09\RMSF=3.941e-05\Dipole=0.0000006,0.0000006,0.0000002\PG=C01 [X(C6 H10)]\\@ The archive entry for this job was punched. THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Leave Link 9999 at Thu Oct 1 10:36:18 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 Job cpu time: 0 days 0 hours 1 minutes 42.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:18 2020. (Enter /apps/gaussian/g16-c01-avx/g16/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Oct 1 10:36:18 2020, MaxMem= 8126464000 cpu: 0.9 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_anti2.chk" ------------------- hexadiene anti2 pm6 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,3.0298795175,0.2277545974,-0.0782870343 H,0,3.1448213347,1.2916402432,0.066303559 H,0,3.9564399689,-0.2617210471,-0.3395684661 C,0,1.8736635073,-0.4201911657,0.0490801447 H,0,1.8038058984,-1.4982367967,-0.1102046715 C,0,0.5849388559,0.245278619,0.4335066745 H,0,0.3744157885,0.0314775822,1.5038427077 H,0,0.6693977219,1.3487110199,0.3647694915 C,0,-0.5849381761,-0.2452737794,-0.4335039977 H,0,-0.6693939315,-1.3487066601,-0.3647714404 H,0,-0.3744171046,-0.0314679089,-1.5038395115 C,0,-1.8736643694,0.420190609,-0.0490732369 H,0,-1.8038068704,1.4982334569,0.1102305722 C,0,-3.0298818066,-0.2277562786,0.0782752497 H,0,-3.1448238733,-1.2916391716,-0.0663353674 H,0,-3.9564434612,0.2617156806,0.3395593265 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 12 1 12 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 0 1 0 1 1 0 1 AtZEff= 3.9000000 1.0000000 1.0000000 3.9000000 1.0000000 3.9000000 1.0000000 1.0000000 3.9000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 IAtWgt= 1 12 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 AtZEff= 1.0000000 3.9000000 1.0000000 3.9000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Oct 1 10:36:18 2020, MaxMem= 8126464000 cpu: 10.1 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) 1.0798 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.08 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3315 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.092 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5005 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1116 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1088 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5365 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1088 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1116 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5005 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.092 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.3315 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0798 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.8062 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.9923 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2016 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4675 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.6759 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.8516 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 108.908 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 111.1036 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.5778 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.3981 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.7378 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.9213 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.9213 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.7378 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 111.5778 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.3981 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 111.1036 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.908 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 114.8516 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 123.6759 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 121.4675 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 123.9923 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 123.2016 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.8062 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.7898 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -1.0735 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1792 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 178.9575 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -102.5056 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 13.1553 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 136.2059 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 76.6829 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -167.6562 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -44.6056 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 56.2779 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) -59.1952 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) 179.9997 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -64.5272 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 179.9997 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 59.1946 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) 179.9997 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) 64.5267 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) -56.2785 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) 44.6047 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) -136.2068 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) 167.6553 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) -13.1562 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) -76.6838 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) 102.5047 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) 1.0735 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) -178.9575 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -179.7899 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.1791 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:18 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 3.029880 0.227755 -0.078287 2 1 0 3.144821 1.291640 0.066304 3 1 0 3.956440 -0.261721 -0.339568 4 6 0 1.873664 -0.420191 0.049080 5 1 0 1.803806 -1.498237 -0.110205 6 6 0 0.584939 0.245279 0.433507 7 1 0 0.374416 0.031478 1.503843 8 1 0 0.669398 1.348711 0.364769 9 6 0 -0.584938 -0.245274 -0.433504 10 1 0 -0.669394 -1.348707 -0.364771 11 1 0 -0.374417 -0.031468 -1.503840 12 6 0 -1.873664 0.420191 -0.049073 13 1 0 -1.803807 1.498233 0.110231 14 6 0 -3.029882 -0.227756 0.078275 15 1 0 -3.144824 -1.291639 -0.066335 16 1 0 -3.956443 0.261716 0.339559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079801 0.000000 3 H 1.079985 1.798996 0.000000 4 C 1.331500 2.132254 2.124645 0.000000 5 H 2.117386 3.100466 2.493073 1.091986 0.000000 6 C 2.497994 2.789751 3.495957 1.500482 2.195701 7 H 3.097281 3.365958 4.039186 2.137307 2.643545 8 H 2.650418 2.494005 3.727496 2.163084 3.101225 9 C 3.662901 4.064852 4.542379 2.511614 2.716714 10 H 4.031368 4.658916 4.751896 2.738714 2.490759 11 H 3.699815 4.074433 4.490531 2.759806 2.972925 12 C 4.907405 5.094893 5.877032 3.841659 4.148239 13 H 5.001418 4.953133 6.039884 4.148238 4.694922 14 C 6.078874 6.358905 6.998888 4.907407 5.001418 15 H 6.358904 6.800777 7.180762 5.094895 4.953135 16 H 6.998890 7.180764 7.959204 5.877033 6.039884 6 7 8 9 10 6 C 0.000000 7 H 1.111598 0.000000 8 H 1.108793 1.766241 0.000000 9 C 1.536542 2.179510 2.179768 0.000000 10 H 2.179768 2.546795 3.098492 1.108793 0.000000 11 H 2.179510 3.100140 2.546791 1.111598 1.766240 12 C 2.511614 2.759803 2.738719 1.500482 2.163083 13 H 2.716709 2.972908 2.490761 2.195702 3.101224 14 C 3.662906 3.699823 4.031377 2.497994 2.650419 15 H 4.064860 4.074450 4.658926 2.789751 2.494008 16 H 4.542384 4.490535 4.751905 3.495957 3.727497 11 12 13 14 15 11 H 0.000000 12 C 2.137307 0.000000 13 H 2.643551 1.091986 0.000000 14 C 3.097274 1.331500 2.117386 0.000000 15 H 3.365948 2.132254 3.100466 1.079801 0.000000 16 H 4.039182 2.124645 2.493073 1.079985 1.798996 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= 3.73D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032875 0.149704 -0.132032 2 1 0 3.164137 1.207511 -0.304612 3 1 0 3.951545 -0.408547 -0.235813 4 6 0 1.867142 -0.415331 0.175692 5 1 0 1.780724 -1.491648 0.338504 6 6 0 0.589188 0.352616 0.344620 7 1 0 0.376921 0.464436 1.430019 8 1 0 0.690277 1.386285 -0.043619 9 6 0 -0.589187 -0.352611 -0.344618 10 1 0 -0.690272 -1.386282 0.043617 11 1 0 -0.376921 -0.464426 -1.430017 12 6 0 -1.867142 0.415332 -0.175684 13 1 0 -1.780724 1.491652 -0.338477 14 6 0 -3.032876 -0.149709 0.132022 15 1 0 -3.164139 -1.207520 0.304583 16 1 0 -3.951548 0.408538 0.235807 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8050442 1.3274558 1.2898858 Leave Link 202 at Thu Oct 1 10:36:18 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 100.623359680 ECS= 2.825370481 EG= 0.286827338 EHC= 0.000481554 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 103.736039053 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 135.7349825907 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 10:36:19 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 10:36:19 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 10:36:19 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_anti2.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Oct 1 10:36:19 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= 0.295348067751604E-01 DIIS: error= 1.45D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.295348067751604E-01 IErMin= 1 ErrMin= 1.45D-09 ErrMax= 1.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-16 BMatP= 1.62D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=9.56D-10 MaxDP=5.51D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.295348067752E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 1.0006 KE=-5.058188100720D+01 PE=-1.997898021003D+02 EE= 1.146662353235D+02 Leave Link 502 at Thu Oct 1 10:36:19 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l801.exe) Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Leave Link 801 at Thu Oct 1 10:36:19 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 10:36:19 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 10:36:19 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 8126403340. G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth=40 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Thu Oct 1 10:36:19 2020, MaxMem= 8126464000 cpu: 0.9 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=2.91D-01 Max=3.07D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.30D-02 Max=1.62D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.49D-03 Max=4.84D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.55D-04 Max=4.02D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.08D-04 Max=5.12D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.21D-05 Max=5.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.51D-06 Max=6.52D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 7 RMS=2.00D-07 Max=7.52D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.87D-08 Max=9.17D-08 NDo= 7 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=1.00D-08 NDo= 2 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Thu Oct 1 10:36:19 2020, MaxMem= 8126464000 cpu: 1.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05535 -0.99905 -0.92256 -0.80663 -0.73295 Alpha occ. eigenvalues -- -0.70506 -0.59415 -0.58363 -0.55659 -0.51406 Alpha occ. eigenvalues -- -0.50419 -0.48938 -0.44577 -0.43654 -0.42770 Alpha occ. eigenvalues -- -0.37844 -0.36756 Alpha virt. eigenvalues -- 0.04257 0.04624 0.14441 0.15532 0.16923 Alpha virt. eigenvalues -- 0.19409 0.20349 0.21172 0.21690 0.22058 Alpha virt. eigenvalues -- 0.22422 0.22613 0.23045 0.23958 0.24013 Alpha virt. eigenvalues -- 0.24329 0.24359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.380514 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847370 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.072672 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867333 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.279901 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 0.849185 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855094 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.279901 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855094 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849185 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.072672 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 0.867333 0.000000 0.000000 0.000000 14 C 0.000000 4.380514 0.000000 0.000000 15 H 0.000000 0.000000 0.847370 0.000000 16 H 0.000000 0.000000 0.000000 0.847930 Mulliken charges: 1 1 C -0.380514 2 H 0.152630 3 H 0.152070 4 C -0.072672 5 H 0.132667 6 C -0.279901 7 H 0.150815 8 H 0.144906 9 C -0.279901 10 H 0.144906 11 H 0.150815 12 C -0.072672 13 H 0.132667 14 C -0.380514 15 H 0.152630 16 H 0.152070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075814 4 C 0.059994 6 C 0.015820 9 C 0.015820 12 C 0.059994 14 C -0.075814 APT charges: 1 1 C -0.515889 2 H 0.184549 3 H 0.193202 4 C 0.049048 5 H 0.125516 6 C -0.320920 7 H 0.145627 8 H 0.138869 9 C -0.320920 10 H 0.138869 11 H 0.145627 12 C 0.049048 13 H 0.125516 14 C -0.515890 15 H 0.184549 16 H 0.193202 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.138139 4 C 0.174563 6 C -0.036423 9 C -0.036423 12 C 0.174564 14 C -0.138139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 N-N= 1.357349825907D+02 E-N=-1.997898021021D+02 KE=-5.058188100720D+01 Exact polarizability: 79.476 12.051 39.122 -11.890 -4.481 22.990 Approx polarizability: 48.148 9.461 28.613 -8.359 -3.836 15.642 Leave Link 601 at Thu Oct 1 10:36:19 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. Leave Link 701 at Thu Oct 1 10:36:20 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 10:36:20 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 10:36:20 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.70060391D-07 6.14229790D-07-2.68528464D-08 Polarizability= 7.94759578D+01 1.20505225D+01 3.91224000D+01 -1.18900826D+01-4.48074656D+00 2.29895815D+01 HyperPolar =-3.28897848D-05 1.73297937D-04 2.14863454D-04 5.31696573D-05 4.18610892D-04 7.29496170D-05 5.29843652D-05-1.56999610D-04-5.35613936D-05 -6.91668500D-05 Full mass-weighted force constant matrix: Low frequencies --- -12.2809 -2.2280 -0.0565 -0.0112 -0.0024 1.0594 Low frequencies --- 28.0234 44.3123 60.0444 Diagonal vibrational polarizability: 6.8907287 4.3357490 9.9659912 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 -- 28.0234 44.2516 60.0444 Red. masses -- 2.4886 2.2350 2.4136 Frc consts -- 0.0012 0.0026 0.0051 IR Inten -- 0.1546 0.0000 0.1827 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.20 -0.09 -0.00 -0.10 -0.03 0.14 -0.05 2 1 0.08 0.08 0.46 -0.16 -0.03 -0.29 -0.12 0.18 0.12 3 1 0.05 0.05 0.21 -0.07 0.02 -0.11 0.01 0.23 -0.20 4 6 -0.02 -0.01 -0.10 -0.02 -0.01 0.13 0.04 -0.01 -0.08 5 1 -0.05 -0.05 -0.36 0.04 0.02 0.32 0.13 -0.04 -0.26 6 6 -0.02 -0.03 -0.11 -0.05 -0.05 0.13 -0.01 -0.13 0.12 7 1 -0.03 -0.03 -0.11 -0.17 -0.24 0.13 0.06 -0.29 0.15 8 1 -0.03 -0.03 -0.10 -0.03 0.02 0.33 -0.11 -0.08 0.25 9 6 -0.02 -0.03 -0.11 0.05 0.05 -0.13 -0.01 -0.13 0.12 10 1 -0.03 -0.03 -0.10 0.03 -0.02 -0.33 -0.11 -0.08 0.25 11 1 -0.03 -0.03 -0.11 0.17 0.24 -0.13 0.06 -0.29 0.15 12 6 -0.02 -0.01 -0.10 0.02 0.01 -0.13 0.04 -0.01 -0.08 13 1 -0.05 -0.05 -0.36 -0.04 -0.02 -0.32 0.13 -0.04 -0.26 14 6 0.04 0.04 0.20 0.09 0.00 0.10 -0.03 0.14 -0.05 15 1 0.08 0.08 0.46 0.16 0.03 0.29 -0.12 0.18 0.12 16 1 0.05 0.05 0.21 0.07 -0.02 0.11 0.01 0.23 -0.20 4 5 6 A A A Frequencies -- 208.4198 366.4449 381.4922 Red. masses -- 2.0443 2.9650 2.2426 Frc consts -- 0.0523 0.2346 0.1923 IR Inten -- 0.6001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 -0.02 0.21 -0.01 -0.02 -0.06 0.07 0.02 2 1 0.20 -0.08 0.24 0.25 -0.06 -0.25 -0.36 0.09 -0.10 3 1 -0.08 -0.24 -0.21 0.21 -0.06 0.18 0.11 0.34 0.12 4 6 -0.05 0.02 -0.09 0.18 0.05 0.02 0.06 -0.16 0.02 5 1 -0.18 -0.02 -0.35 0.25 0.06 0.20 0.16 -0.14 0.13 6 6 0.02 0.10 0.11 0.06 -0.08 0.01 0.07 -0.09 -0.06 7 1 0.10 0.02 0.13 0.08 -0.25 0.04 0.13 0.04 -0.06 8 1 0.02 0.12 0.19 0.03 -0.02 0.17 0.19 -0.13 -0.15 9 6 0.02 0.10 0.11 -0.06 0.08 -0.01 -0.07 0.09 0.06 10 1 0.02 0.12 0.19 -0.03 0.02 -0.17 -0.19 0.13 0.15 11 1 0.10 0.02 0.13 -0.08 0.25 -0.04 -0.13 -0.04 0.06 12 6 -0.05 0.02 -0.09 -0.18 -0.05 -0.02 -0.06 0.16 -0.02 13 1 -0.18 -0.02 -0.35 -0.25 -0.06 -0.20 -0.16 0.14 -0.13 14 6 0.02 -0.10 -0.02 -0.21 0.01 0.02 0.06 -0.07 -0.02 15 1 0.20 -0.08 0.24 -0.25 0.06 0.25 0.36 -0.09 0.10 16 1 -0.08 -0.24 -0.21 -0.21 0.06 -0.18 -0.11 -0.34 -0.12 7 8 9 A A A Frequencies -- 468.2482 579.8646 599.7215 Red. masses -- 2.0246 1.3480 1.3542 Frc consts -- 0.2615 0.2670 0.2870 IR Inten -- 6.4576 0.0000 10.7051 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.00 0.03 0.01 -0.03 -0.02 -0.00 0.02 2 1 0.30 -0.10 -0.21 0.06 0.07 0.36 -0.16 -0.04 -0.34 3 1 0.02 -0.22 0.23 -0.05 -0.02 -0.53 0.10 0.12 0.49 4 6 0.01 0.14 -0.03 0.06 -0.01 0.10 -0.03 -0.04 -0.09 5 1 0.04 0.14 0.09 0.05 -0.03 -0.08 -0.02 -0.02 0.06 6 6 -0.11 -0.07 0.00 0.02 -0.01 0.01 0.04 0.04 0.03 7 1 -0.11 -0.27 0.03 -0.05 0.14 -0.03 0.14 -0.12 0.07 8 1 -0.25 0.00 0.17 0.09 -0.06 -0.12 0.04 0.09 0.18 9 6 -0.11 -0.07 0.00 -0.02 0.01 -0.01 0.04 0.04 0.03 10 1 -0.25 0.00 0.17 -0.09 0.06 0.12 0.04 0.09 0.18 11 1 -0.11 -0.27 0.03 0.05 -0.14 0.03 0.14 -0.12 0.07 12 6 0.01 0.14 -0.03 -0.06 0.01 -0.10 -0.03 -0.04 -0.09 13 1 0.04 0.14 0.09 -0.05 0.03 0.08 -0.02 -0.02 0.06 14 6 0.10 -0.03 -0.00 -0.03 -0.01 0.03 -0.02 -0.00 0.02 15 1 0.30 -0.10 -0.21 -0.06 -0.07 -0.36 -0.16 -0.04 -0.34 16 1 0.02 -0.22 0.23 0.05 0.02 0.53 0.10 0.12 0.49 10 11 12 A A A Frequencies -- 788.9875 916.0952 933.0314 Red. masses -- 1.2274 1.2118 1.4534 Frc consts -- 0.4502 0.5992 0.7454 IR Inten -- 27.8781 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.00 0.02 -0.02 0.07 -0.07 -0.01 2 1 0.08 -0.02 -0.12 0.09 -0.03 -0.22 -0.39 0.02 -0.01 3 1 0.01 -0.04 0.18 -0.01 -0.05 0.23 0.30 0.37 -0.01 4 6 -0.00 0.01 -0.03 0.01 0.00 0.04 0.03 -0.01 0.01 5 1 0.04 -0.01 -0.12 0.02 -0.08 -0.48 -0.19 -0.01 -0.18 6 6 -0.02 -0.04 0.08 -0.01 -0.03 0.07 -0.01 0.09 0.03 7 1 0.14 0.45 0.03 -0.14 0.25 -0.01 -0.08 0.03 0.02 8 1 -0.04 -0.19 -0.40 0.14 -0.12 -0.17 -0.10 0.09 0.07 9 6 -0.02 -0.04 0.08 0.01 0.03 -0.07 0.01 -0.09 -0.03 10 1 -0.04 -0.19 -0.40 -0.14 0.12 0.17 0.10 -0.09 -0.07 11 1 0.14 0.45 0.03 0.14 -0.25 0.01 0.08 -0.03 -0.02 12 6 -0.00 0.01 -0.03 -0.01 -0.00 -0.04 -0.03 0.01 -0.01 13 1 0.04 -0.01 -0.12 -0.02 0.08 0.48 0.19 0.01 0.18 14 6 0.01 0.01 -0.01 0.00 -0.02 0.02 -0.07 0.07 0.01 15 1 0.08 -0.02 -0.12 -0.09 0.03 0.22 0.39 -0.02 0.01 16 1 0.01 -0.04 0.18 0.01 0.05 -0.23 -0.30 -0.37 0.01 13 14 15 A A A Frequencies -- 956.5224 958.8837 1024.3039 Red. masses -- 1.2250 1.4707 1.6084 Frc consts -- 0.6604 0.7967 0.9943 IR Inten -- 28.1823 24.9794 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.08 -0.08 -0.00 -0.03 0.01 0.03 2 1 0.11 0.02 0.18 -0.36 0.04 0.11 -0.02 -0.04 -0.27 3 1 -0.10 -0.10 -0.14 0.30 0.37 -0.14 -0.11 -0.10 -0.12 4 6 -0.02 -0.01 -0.09 0.02 0.00 -0.03 0.01 0.01 0.10 5 1 0.12 0.08 0.58 -0.12 0.05 0.15 -0.13 -0.05 -0.40 6 6 0.02 -0.01 0.01 -0.08 0.03 0.02 0.05 0.02 -0.11 7 1 0.22 0.02 0.04 0.00 0.07 0.02 0.18 -0.31 -0.01 8 1 -0.05 -0.02 -0.05 -0.19 0.01 -0.06 -0.07 0.12 0.18 9 6 0.02 -0.01 0.01 -0.08 0.03 0.02 -0.05 -0.02 0.11 10 1 -0.05 -0.02 -0.05 -0.19 0.01 -0.06 0.07 -0.12 -0.18 11 1 0.22 0.02 0.04 0.00 0.07 0.02 -0.18 0.31 0.01 12 6 -0.02 -0.01 -0.09 0.02 0.00 -0.03 -0.01 -0.01 -0.10 13 1 0.12 0.08 0.58 -0.12 0.05 0.15 0.13 0.05 0.40 14 6 -0.02 0.02 0.03 0.08 -0.08 -0.00 0.03 -0.01 -0.03 15 1 0.11 0.02 0.18 -0.36 0.04 0.11 0.02 0.04 0.27 16 1 -0.10 -0.10 -0.14 0.30 0.37 -0.14 0.11 0.10 0.12 16 17 18 A A A Frequencies -- 1041.5520 1042.7139 1100.4895 Red. masses -- 1.3092 1.4600 1.2432 Frc consts -- 0.8368 0.9353 0.8871 IR Inten -- 184.7860 0.0000 5.3968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.11 -0.03 -0.01 -0.12 -0.03 -0.01 -0.01 2 1 0.10 0.07 0.50 0.10 0.06 0.47 -0.09 0.00 0.03 3 1 0.09 0.06 0.45 0.06 0.04 0.46 -0.03 -0.01 0.03 4 6 0.01 0.00 0.02 0.01 0.01 0.06 -0.01 0.04 0.05 5 1 0.02 0.01 0.07 -0.03 -0.01 -0.05 -0.19 0.03 -0.10 6 6 -0.00 0.00 0.00 0.02 0.00 -0.04 0.05 -0.02 -0.04 7 1 -0.05 -0.01 -0.01 0.02 -0.12 -0.01 0.51 -0.12 0.07 8 1 0.03 -0.00 0.01 -0.02 0.04 0.06 -0.38 0.01 -0.07 9 6 -0.00 0.00 0.00 -0.02 -0.00 0.04 0.05 -0.02 -0.04 10 1 0.03 -0.00 0.01 0.02 -0.04 -0.06 -0.38 0.01 -0.07 11 1 -0.05 -0.01 -0.01 -0.02 0.12 0.01 0.51 -0.12 0.07 12 6 0.01 0.00 0.02 -0.01 -0.01 -0.06 -0.01 0.04 0.05 13 1 0.02 0.01 0.07 0.03 0.01 0.05 -0.19 0.03 -0.10 14 6 -0.02 -0.01 -0.11 0.03 0.01 0.12 -0.03 -0.01 -0.01 15 1 0.10 0.07 0.50 -0.10 -0.06 -0.47 -0.09 0.00 0.03 16 1 0.09 0.06 0.45 -0.06 -0.04 -0.46 -0.03 -0.01 0.03 19 20 21 A A A Frequencies -- 1143.8518 1163.1702 1200.4959 Red. masses -- 3.3647 1.2092 2.4633 Frc consts -- 2.5938 0.9639 2.0916 IR Inten -- 0.0000 0.0000 34.9617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.00 -0.01 -0.02 -0.00 -0.01 -0.05 0.01 2 1 0.22 0.01 -0.03 -0.10 0.00 0.03 -0.30 0.02 0.04 3 1 -0.11 -0.14 0.09 0.01 0.02 0.01 0.01 0.04 0.00 4 6 0.03 -0.08 -0.01 -0.01 0.04 0.02 -0.08 0.14 -0.04 5 1 -0.08 -0.03 0.12 -0.06 0.03 -0.02 -0.32 0.16 0.09 6 6 0.18 0.20 0.14 0.01 -0.05 0.06 0.15 -0.10 0.02 7 1 0.33 0.15 0.13 0.57 0.08 0.15 -0.34 -0.01 -0.07 8 1 0.23 0.18 0.22 -0.28 -0.09 -0.17 0.25 -0.13 -0.09 9 6 -0.18 -0.20 -0.14 -0.01 0.05 -0.06 0.15 -0.10 0.02 10 1 -0.23 -0.18 -0.22 0.28 0.09 0.17 0.25 -0.13 -0.09 11 1 -0.33 -0.15 -0.13 -0.57 -0.08 -0.15 -0.34 -0.01 -0.07 12 6 -0.03 0.08 0.01 0.01 -0.04 -0.02 -0.08 0.14 -0.04 13 1 0.08 0.03 -0.12 0.06 -0.03 0.02 -0.32 0.16 0.09 14 6 0.03 -0.06 0.00 0.01 0.02 0.00 -0.01 -0.05 0.01 15 1 -0.22 -0.01 0.03 0.10 -0.00 -0.03 -0.30 0.02 0.04 16 1 0.11 0.14 -0.09 -0.01 -0.02 -0.01 0.01 0.04 0.00 22 23 24 A A A Frequencies -- 1206.2638 1262.4005 1265.4344 Red. masses -- 1.6352 1.0882 1.1188 Frc consts -- 1.4019 1.0218 1.0555 IR Inten -- 0.0000 0.0000 66.6771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.00 0.02 0.00 -0.00 -0.02 0.00 2 1 -0.16 0.02 0.03 0.04 0.01 -0.02 -0.08 -0.00 0.03 3 1 0.03 0.07 -0.02 -0.02 -0.02 0.01 -0.00 -0.01 0.00 4 6 -0.05 0.11 -0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 5 1 -0.34 0.13 0.07 -0.17 0.01 0.03 0.18 -0.01 -0.02 6 6 0.10 -0.06 0.00 0.02 0.04 0.03 0.01 -0.05 -0.03 7 1 -0.02 -0.03 -0.02 -0.13 -0.45 0.04 0.05 0.47 -0.07 8 1 0.54 -0.08 0.01 -0.07 -0.16 -0.46 -0.09 0.15 0.45 9 6 -0.10 0.06 -0.00 -0.02 -0.04 -0.03 0.01 -0.05 -0.03 10 1 -0.54 0.08 -0.01 0.07 0.16 0.46 -0.09 0.15 0.45 11 1 0.02 0.03 0.02 0.13 0.45 -0.04 0.05 0.47 -0.07 12 6 0.05 -0.11 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 13 1 0.34 -0.13 -0.07 0.17 -0.01 -0.03 0.18 -0.01 -0.02 14 6 -0.00 0.02 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 0.00 15 1 0.16 -0.02 -0.03 -0.04 -0.01 0.02 -0.08 -0.00 0.03 16 1 -0.03 -0.07 0.02 0.02 0.02 -0.01 -0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1271.9169 1286.8858 1295.2575 Red. masses -- 1.2159 1.2600 1.1288 Frc consts -- 1.1590 1.2295 1.1158 IR Inten -- 13.4063 0.0000 29.6271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.01 -0.01 -0.05 0.01 -0.01 -0.02 0.01 2 1 -0.16 -0.01 0.04 -0.26 -0.00 0.05 -0.19 0.01 0.03 3 1 0.03 0.04 -0.02 -0.04 -0.07 0.02 -0.07 -0.13 0.04 4 6 -0.04 0.06 0.01 -0.04 0.05 -0.00 -0.00 0.00 -0.01 5 1 0.46 -0.01 -0.10 0.61 -0.03 -0.10 0.41 -0.04 -0.05 6 6 -0.04 0.00 -0.01 0.05 0.04 0.01 0.06 0.04 0.02 7 1 0.27 -0.14 0.07 -0.02 -0.13 0.02 -0.27 -0.07 -0.03 8 1 0.37 -0.05 -0.07 0.07 -0.01 -0.09 -0.40 0.02 -0.15 9 6 -0.04 0.00 -0.01 -0.05 -0.04 -0.01 0.06 0.04 0.02 10 1 0.37 -0.05 -0.07 -0.07 0.01 0.09 -0.40 0.02 -0.15 11 1 0.27 -0.14 0.07 0.02 0.13 -0.02 -0.27 -0.07 -0.03 12 6 -0.04 0.06 0.01 0.04 -0.05 0.00 -0.00 0.00 -0.01 13 1 0.46 -0.01 -0.10 -0.61 0.03 0.10 0.41 -0.04 -0.05 14 6 -0.00 -0.05 0.01 0.01 0.05 -0.01 -0.01 -0.02 0.01 15 1 -0.16 -0.01 0.04 0.26 0.00 -0.05 -0.19 0.01 0.03 16 1 0.03 0.04 -0.02 0.04 0.07 -0.02 -0.07 -0.13 0.04 28 29 30 A A A Frequencies -- 1316.0487 1339.9157 1347.1270 Red. masses -- 1.2733 1.1757 1.4172 Frc consts -- 1.2993 1.2436 1.5153 IR Inten -- 0.0000 17.7459 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.04 -0.03 0.01 0.04 0.03 -0.01 2 1 0.30 -0.06 -0.04 0.44 -0.10 -0.07 -0.39 0.09 0.07 3 1 0.16 0.29 -0.08 0.22 0.43 -0.10 -0.19 -0.39 0.09 4 6 -0.02 -0.01 0.01 -0.05 0.01 0.01 0.05 -0.02 -0.00 5 1 0.14 -0.02 -0.03 0.14 -0.02 -0.02 -0.07 0.01 0.01 6 6 -0.10 0.04 -0.01 0.04 -0.00 0.00 -0.11 0.03 -0.01 7 1 0.28 -0.15 0.09 -0.05 -0.02 -0.01 0.18 -0.06 0.05 8 1 0.38 -0.03 -0.05 -0.12 0.01 -0.03 0.29 -0.01 -0.00 9 6 0.10 -0.04 0.01 0.04 -0.00 0.00 0.11 -0.03 0.01 10 1 -0.38 0.03 0.05 -0.12 0.01 -0.03 -0.29 0.01 0.00 11 1 -0.28 0.15 -0.09 -0.05 -0.02 -0.01 -0.18 0.06 -0.05 12 6 0.02 0.01 -0.01 -0.05 0.01 0.01 -0.05 0.02 0.00 13 1 -0.14 0.02 0.03 0.14 -0.02 -0.02 0.07 -0.01 -0.01 14 6 0.01 0.02 -0.00 -0.04 -0.03 0.01 -0.04 -0.03 0.01 15 1 -0.30 0.06 0.04 0.44 -0.10 -0.07 0.39 -0.09 -0.07 16 1 -0.16 -0.29 0.08 0.22 0.43 -0.10 0.19 0.39 -0.09 31 32 33 A A A Frequencies -- 1790.0374 1792.8436 2657.6558 Red. masses -- 8.7747 8.8566 1.0764 Frc consts -- 16.5656 16.7728 4.4794 IR Inten -- 0.0000 36.1481 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.16 -0.09 -0.34 -0.16 0.09 0.00 0.00 -0.00 2 1 -0.02 0.22 -0.03 0.01 -0.22 0.03 0.00 -0.00 0.00 3 1 0.16 -0.12 -0.02 -0.16 0.12 0.02 0.00 -0.00 -0.00 4 6 -0.41 -0.14 0.10 0.42 0.14 -0.10 -0.00 0.00 0.00 5 1 0.04 -0.20 0.02 -0.04 0.20 -0.02 -0.01 -0.04 0.01 6 6 0.04 -0.01 -0.01 -0.06 0.01 0.01 -0.01 -0.03 0.05 7 1 0.04 -0.05 0.05 -0.04 0.05 -0.04 0.10 -0.08 -0.50 8 1 -0.07 0.01 -0.01 0.06 -0.00 0.01 0.04 0.45 -0.14 9 6 -0.04 0.01 0.01 -0.06 0.01 0.01 0.01 0.03 -0.05 10 1 0.07 -0.01 0.01 0.06 -0.00 0.01 -0.04 -0.45 0.14 11 1 -0.04 0.05 -0.05 -0.04 0.05 -0.04 -0.10 0.08 0.50 12 6 0.41 0.14 -0.10 0.42 0.14 -0.10 0.00 -0.00 -0.00 13 1 -0.04 0.20 -0.02 -0.04 0.20 -0.02 0.01 0.04 -0.01 14 6 -0.34 -0.16 0.09 -0.34 -0.16 0.09 -0.00 -0.00 0.00 15 1 0.02 -0.22 0.03 0.01 -0.22 0.03 -0.00 0.00 -0.00 16 1 -0.16 0.12 0.02 -0.16 0.12 0.02 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 2677.9136 2724.1182 2724.2234 Red. masses -- 1.0881 1.0764 1.0799 Frc consts -- 4.5975 4.7064 4.7219 IR Inten -- 82.6197 0.0000 59.0831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.02 0.04 -0.00 0.02 -0.05 0.00 2 1 -0.00 -0.00 0.00 -0.07 -0.39 0.07 0.08 0.40 -0.07 3 1 -0.00 0.00 0.00 0.35 -0.18 -0.04 -0.36 0.19 0.04 4 6 0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 5 1 0.01 0.07 -0.01 0.03 0.38 -0.06 -0.03 -0.38 0.06 6 6 0.01 0.03 -0.05 -0.00 0.01 0.01 -0.00 -0.00 -0.01 7 1 -0.10 0.08 0.50 0.03 -0.01 -0.13 -0.02 0.01 0.10 8 1 -0.04 -0.45 0.14 -0.01 -0.11 0.04 0.00 0.04 -0.02 9 6 0.01 0.03 -0.05 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 10 1 -0.04 -0.45 0.14 0.01 0.11 -0.04 0.00 0.04 -0.02 11 1 -0.10 0.08 0.50 -0.03 0.01 0.13 -0.02 0.01 0.10 12 6 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 13 1 0.01 0.07 -0.01 -0.03 -0.38 0.06 -0.03 -0.38 0.06 14 6 -0.00 -0.00 0.00 0.02 -0.04 0.00 0.02 -0.05 0.00 15 1 -0.00 -0.00 0.00 0.07 0.39 -0.07 0.08 0.40 -0.07 16 1 -0.00 0.00 0.00 -0.35 0.18 0.04 -0.36 0.19 0.04 37 38 39 A A A Frequencies -- 2732.5688 2741.8422 2752.8699 Red. masses -- 1.0478 1.0641 1.0830 Frc consts -- 4.6098 4.7134 4.8356 IR Inten -- 0.0000 32.5194 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.01 0.02 -0.00 0.02 -0.03 0.00 2 1 -0.03 -0.19 0.03 -0.04 -0.20 0.04 0.04 0.20 -0.04 3 1 0.14 -0.07 -0.02 0.18 -0.10 -0.02 -0.23 0.12 0.03 4 6 0.01 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.05 0.01 5 1 -0.01 -0.08 0.01 -0.03 -0.31 0.05 0.05 0.58 -0.09 6 6 0.01 -0.03 -0.02 -0.00 -0.03 -0.02 0.00 -0.01 -0.00 7 1 -0.09 0.04 0.44 -0.08 0.04 0.39 -0.02 0.01 0.11 8 1 0.04 0.44 -0.17 0.04 0.36 -0.14 0.01 0.17 -0.06 9 6 -0.01 0.03 0.02 -0.00 -0.03 -0.02 -0.00 0.01 0.00 10 1 -0.04 -0.44 0.17 0.04 0.36 -0.14 -0.01 -0.17 0.06 11 1 0.09 -0.04 -0.44 -0.08 0.04 0.39 0.02 -0.01 -0.11 12 6 -0.01 -0.00 0.00 0.01 0.02 -0.01 0.00 0.05 -0.01 13 1 0.01 0.08 -0.01 -0.03 -0.31 0.05 -0.05 -0.58 0.09 14 6 0.01 -0.02 0.00 -0.01 0.02 -0.00 -0.02 0.03 -0.00 15 1 0.03 0.19 -0.03 -0.04 -0.20 0.04 -0.04 -0.20 0.04 16 1 -0.14 0.07 0.02 0.18 -0.10 -0.02 0.23 -0.12 -0.03 40 41 42 A A A Frequencies -- 2757.3712 2792.2889 2793.6435 Red. masses -- 1.0779 1.0551 1.0553 Frc consts -- 4.8285 4.8471 4.8525 IR Inten -- 169.0498 237.0469 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.04 -0.02 0.01 0.04 0.02 -0.01 2 1 0.03 0.14 -0.02 0.06 0.50 -0.08 -0.06 -0.49 0.08 3 1 -0.19 0.10 0.02 0.42 -0.25 -0.05 -0.42 0.26 0.05 4 6 -0.00 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 1 0.04 0.49 -0.08 0.01 0.04 -0.01 -0.00 -0.03 0.01 6 6 0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.05 0.02 0.24 -0.00 0.00 0.02 0.00 -0.00 -0.03 8 1 0.03 0.32 -0.12 0.00 0.02 -0.01 -0.00 -0.03 0.01 9 6 0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.03 0.32 -0.12 0.00 0.02 -0.01 0.00 0.03 -0.01 11 1 -0.05 0.02 0.24 -0.00 0.00 0.02 -0.00 0.00 0.03 12 6 -0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.04 0.49 -0.08 0.01 0.04 -0.01 0.00 0.03 -0.01 14 6 0.01 -0.02 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 15 1 0.03 0.14 -0.02 0.06 0.50 -0.08 0.06 0.49 -0.08 16 1 -0.19 0.10 0.02 0.42 -0.25 -0.05 0.42 -0.26 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 101.361231359.549001399.14803 X 0.99998 0.00370 -0.00440 Y -0.00384 0.99950 -0.03144 Z 0.00428 0.03146 0.99950 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.85451 0.06371 0.06190 Rotational constants (GHZ): 17.80504 1.32746 1.28989 Zero-point vibrational energy 344137.1 (Joules/Mol) 82.25075 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.32 63.67 86.39 299.87 527.23 (Kelvin) 548.88 673.70 834.30 862.87 1135.18 1318.06 1342.42 1376.22 1379.62 1473.74 1498.56 1500.23 1583.36 1645.75 1673.54 1727.25 1735.54 1816.31 1820.68 1830.00 1851.54 1863.59 1893.50 1927.84 1938.22 2575.46 2579.50 3823.77 3852.92 3919.40 3919.55 3931.56 3944.90 3960.77 3967.24 4017.48 4019.43 Zero-point correction= 0.131075 (Hartree/Particle) Thermal correction to Energy= 0.138805 Thermal correction to Enthalpy= 0.139749 Thermal correction to Gibbs Free Energy= 0.097634 Sum of electronic and zero-point Energies= 0.160610 Sum of electronic and thermal Energies= 0.168339 Sum of electronic and thermal Enthalpies= 0.169283 Sum of electronic and thermal Free Energies= 0.127169 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.101 26.095 88.638 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.758 Vibrational 85.324 20.133 22.750 Vibration 1 0.593 1.984 5.965 Vibration 2 0.595 1.980 5.059 Vibration 3 0.597 1.973 4.456 Vibration 4 0.642 1.828 2.057 Vibration 5 0.739 1.541 1.095 Vibration 6 0.751 1.510 1.033 Vibration 7 0.825 1.320 0.742 Vibration 8 0.937 1.075 0.486 Vibration 9 0.958 1.032 0.450 Q Log10(Q) Ln(Q) Total Bot 0.123451D-44 -44.908505 -103.405654 Total V=0 0.240832D+16 15.381715 35.417707 Vib (Bot) 0.268713D-57 -57.570712 -132.561462 Vib (Bot) 1 0.738908D+01 0.868590 2.000003 Vib (Bot) 2 0.467398D+01 0.669687 1.542012 Vib (Bot) 3 0.343914D+01 0.536450 1.235223 Vib (Bot) 4 0.953563D+00 -0.020651 -0.047550 Vib (Bot) 5 0.498026D+00 -0.302748 -0.697103 Vib (Bot) 6 0.473447D+00 -0.324728 -0.747714 Vib (Bot) 7 0.360754D+00 -0.442788 -1.019558 Vib (Bot) 8 0.262824D+00 -0.580334 -1.336269 Vib (Bot) 9 0.249053D+00 -0.603709 -1.390091 Vib (V=0) 0.524213D+03 2.719508 6.261899 Vib (V=0) 1 0.790598D+01 0.897956 2.067619 Vib (V=0) 2 0.520065D+01 0.716058 1.648784 Vib (V=0) 3 0.397530D+01 0.599370 1.380100 Vib (V=0) 4 0.157670D+01 0.197749 0.455334 Vib (V=0) 5 0.120571D+01 0.081244 0.187071 Vib (V=0) 6 0.118859D+01 0.075031 0.172765 Vib (V=0) 7 0.111656D+01 0.047881 0.110251 Vib (V=0) 8 0.106487D+01 0.027296 0.062851 Vib (V=0) 9 0.105859D+01 0.024729 0.056942 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.157185D+06 5.196411 11.965178 hexadiene anti2 pm6 IR Spectrum 22222222 22 11 11111111 11 111 111 77777777 66 77 33322222 22 111 000 9999 7 65 4 33 2 99554322 75 99 44198766 00 640 442 5531 8 08 6 86 0 642 42732344 88 30 70657252 60 340 324 9736 9 00 8 16 8 048 XX X X X X X X XX X X X XX X X X X X X XX X X X X X X X X XX X XX X X X X X X X XX X X X X XX X X X X XX X X X XX X X XX X XX X XX X XX X XX X XX X XX 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 0.000020048 0.000072387 -0.000027149 2 1 -0.000023890 -0.000017986 0.000028062 3 1 -0.000013418 -0.000028579 0.000009867 4 6 -0.000038081 -0.000050745 -0.000049161 5 1 0.000009859 0.000011508 0.000029749 6 6 0.000100995 -0.000033323 0.000041686 7 1 -0.000006643 -0.000003899 0.000015317 8 1 0.000006005 0.000084697 -0.000003394 9 6 -0.000101003 0.000033350 -0.000041687 10 1 -0.000006009 -0.000084718 0.000003422 11 1 0.000006638 0.000003893 -0.000015311 12 6 0.000038108 0.000050768 0.000049095 13 1 -0.000009862 -0.000011521 -0.000029722 14 6 -0.000020069 -0.000072389 0.000027105 15 1 0.000023896 0.000017983 -0.000028033 16 1 0.000013426 0.000028575 -0.000009846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101003 RMS 0.000039410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Thu Oct 1 10:36:20 2020, MaxMem= 8126464000 cpu: 4.1 elap: 0.2 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000084978 RMS 0.000024605 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 --- 0.00029 0.00030 0.00110 0.02001 0.02001 Eigenvalues --- 0.02198 0.02202 0.03328 0.03415 0.03920 Eigenvalues --- 0.04024 0.04564 0.04571 0.07343 0.07863 Eigenvalues --- 0.08577 0.08579 0.09819 0.10509 0.10649 Eigenvalues --- 0.11092 0.11229 0.11359 0.14126 0.14248 Eigenvalues --- 0.16304 0.16407 0.25371 0.25406 0.26778 Eigenvalues --- 0.26904 0.26986 0.27226 0.27647 0.27724 Eigenvalues --- 0.28213 0.28224 0.35457 0.41405 0.45470 Eigenvalues --- 0.78823 0.78869 Angle between quadratic step and forces= 48.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029980 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 9.83D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04053 -0.00002 0.00000 -0.00008 -0.00008 2.04045 R2 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 R3 2.51617 -0.00000 0.00000 0.00006 0.00006 2.51623 R4 2.06356 -0.00002 0.00000 -0.00010 -0.00010 2.06345 R5 2.83550 -0.00003 0.00000 -0.00010 -0.00010 2.83540 R6 2.10062 0.00002 0.00000 0.00003 0.00003 2.10065 R7 2.09531 0.00008 0.00000 0.00031 0.00031 2.09562 R8 2.90364 0.00008 0.00000 0.00024 0.00024 2.90389 R9 2.09531 0.00008 0.00000 0.00031 0.00031 2.09562 R10 2.10062 0.00002 0.00000 0.00003 0.00003 2.10065 R11 2.83550 -0.00003 0.00000 -0.00010 -0.00010 2.83540 R12 2.06356 -0.00002 0.00000 -0.00010 -0.00010 2.06345 R13 2.51617 -0.00000 0.00000 0.00006 0.00006 2.51623 R14 2.04053 -0.00002 0.00000 -0.00008 -0.00008 2.04045 R15 2.04088 -0.00000 0.00000 -0.00000 -0.00000 2.04088 A1 1.96884 0.00004 0.00000 0.00045 0.00045 1.96929 A2 2.16407 -0.00002 0.00000 -0.00019 -0.00019 2.16389 A3 2.15027 -0.00002 0.00000 -0.00027 -0.00027 2.15001 A4 2.12001 0.00002 0.00000 0.00013 0.00013 2.12014 A5 2.15855 -0.00005 0.00000 -0.00034 -0.00034 2.15821 A6 2.00454 0.00003 0.00000 0.00020 0.00020 2.00474 A7 1.90080 0.00001 0.00000 0.00010 0.00010 1.90091 A8 1.93912 0.00000 0.00000 0.00007 0.00007 1.93919 A9 1.94740 -0.00001 0.00000 -0.00004 -0.00004 1.94736 A10 1.83954 -0.00000 0.00000 0.00001 0.00001 1.83955 A11 1.91529 -0.00000 0.00000 -0.00007 -0.00007 1.91522 A12 1.91849 0.00000 0.00000 -0.00007 -0.00007 1.91842 A13 1.91849 0.00000 0.00000 -0.00007 -0.00007 1.91842 A14 1.91529 -0.00000 0.00000 -0.00007 -0.00007 1.91522 A15 1.94740 -0.00001 0.00000 -0.00004 -0.00004 1.94736 A16 1.83954 -0.00000 0.00000 0.00001 0.00001 1.83955 A17 1.93912 0.00000 0.00000 0.00007 0.00007 1.93919 A18 1.90080 0.00001 0.00000 0.00010 0.00010 1.90091 A19 2.00454 0.00003 0.00000 0.00020 0.00020 2.00474 A20 2.15855 -0.00005 0.00000 -0.00034 -0.00034 2.15821 A21 2.12001 0.00002 0.00000 0.00013 0.00013 2.12014 A22 2.16407 -0.00002 0.00000 -0.00019 -0.00019 2.16389 A23 2.15027 -0.00002 0.00000 -0.00027 -0.00027 2.15001 A24 1.96884 0.00004 0.00000 0.00045 0.00045 1.96929 D1 3.13792 0.00003 0.00000 0.00092 0.00092 3.13884 D2 -0.01874 0.00001 0.00000 0.00028 0.00028 -0.01846 D3 -0.00313 -0.00000 0.00000 0.00034 0.00034 -0.00279 D4 3.12340 -0.00002 0.00000 -0.00030 -0.00030 3.12310 D5 -1.78906 0.00001 0.00000 0.00036 0.00036 -1.78870 D6 0.22960 0.00001 0.00000 0.00047 0.00047 0.23008 D7 2.37724 0.00001 0.00000 0.00041 0.00041 2.37765 D8 1.33837 -0.00001 0.00000 -0.00024 -0.00024 1.33813 D9 -2.92615 -0.00001 0.00000 -0.00013 -0.00013 -2.92628 D10 -0.77851 -0.00001 0.00000 -0.00019 -0.00019 -0.77871 D11 0.98223 -0.00000 0.00000 -0.00000 -0.00000 0.98223 D12 -1.03315 -0.00000 0.00000 0.00006 0.00006 -1.03309 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.12621 0.00000 0.00000 -0.00006 -0.00006 -1.12627 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.03314 0.00000 0.00000 -0.00005 -0.00005 1.03309 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.12620 -0.00000 0.00000 0.00007 0.00007 1.12627 D19 -0.98224 0.00000 0.00000 0.00001 0.00001 -0.98223 D20 0.77850 0.00001 0.00000 0.00020 0.00020 0.77870 D21 -2.37726 -0.00001 0.00000 -0.00040 -0.00040 -2.37766 D22 2.92614 0.00001 0.00000 0.00014 0.00014 2.92627 D23 -0.22962 -0.00001 0.00000 -0.00047 -0.00047 -0.23008 D24 -1.33838 0.00001 0.00000 0.00025 0.00025 -1.33814 D25 1.78904 -0.00001 0.00000 -0.00035 -0.00035 1.78869 D26 0.01874 -0.00001 0.00000 -0.00028 -0.00028 0.01846 D27 -3.12340 0.00002 0.00000 0.00030 0.00030 -3.12310 D28 -3.13793 -0.00003 0.00000 -0.00092 -0.00092 -3.13885 D29 0.00313 0.00000 0.00000 -0.00034 -0.00034 0.00279 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000983 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-1.477092D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0798 -DE/DX = 0.0 ! ! R2 R(1,3) 1.08 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3315 -DE/DX = 0.0 ! ! R4 R(4,5) 1.092 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5005 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1116 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1088 -DE/DX = 0.0001 ! ! R8 R(6,9) 1.5365 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.1088 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.1116 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5005 -DE/DX = 0.0 ! ! R12 R(12,13) 1.092 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3315 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0798 -DE/DX = 0.0 ! ! R15 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8062 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9923 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2016 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4675 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.6759 -DE/DX = -0.0001 ! ! A6 A(5,4,6) 114.8516 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.908 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.1036 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.5778 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.3981 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.7378 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.9213 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.9213 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.7378 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.5778 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.3981 -DE/DX = 0.0 ! ! A17 A(10,9,12) 111.1036 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.908 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.8516 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.6759 -DE/DX = -0.0001 ! ! A21 A(13,12,14) 121.4675 -DE/DX = 0.0 ! ! A22 A(12,14,15) 123.9923 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.2016 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8062 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7898 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0735 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1792 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.9575 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -102.5056 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 13.1553 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 136.2059 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 76.6829 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -167.6562 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -44.6056 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 56.2779 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -59.1952 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9997 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.5272 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9997 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 59.1946 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9997 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.5267 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.2785 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 44.6047 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -136.2068 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 167.6553 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -13.1562 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -76.6838 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 102.5047 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0735 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -178.9575 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7899 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Oct 1 10:36:20 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 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.471960D+02 0.699372D+01 0.778157D+01 aniso 0.588192D+02 0.871610D+01 0.969797D+01 xx 0.790335D+02 0.117116D+02 0.130309D+02 yx 0.155887D+02 0.231001D+01 0.257024D+01 yy 0.407126D+02 0.603299D+01 0.671261D+01 zx -0.777699D+01 -0.115243D+01 -0.128225D+01 zy 0.701824D+00 0.104000D+00 0.115715D+00 zz 0.218418D+02 0.323662D+01 0.360123D+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) 0.261263D-03 0.225711D-05 0.837705D-06 _|_(z) 0.870878D-04 0.752371D-06 0.279235D-06 x 0.709483D-04 0.612938D-06 0.227486D-06 y 0.143953D-03 0.124364D-05 0.461564D-06 z 0.130632D-02 0.112856D-04 0.418852D-05 || 0.263228D-03 0.227408D-05 0.844003D-06 xxx -0.365905D-04 -0.316113D-06 -0.117322D-06 xxy 0.379351D-04 0.327730D-06 0.121634D-06 yxy 0.143416D-03 0.123900D-05 0.459842D-06 yyy 0.000000D+00 0.000000D+00 0.000000D+00 xxz 0.446102D-03 0.385397D-05 0.143036D-05 yxz 0.170178D-03 0.147020D-05 0.545651D-06 yyz 0.788088D-04 0.680847D-06 0.252690D-06 zxz -0.831757D-04 -0.718573D-06 -0.266691D-06 zyz 0.109964D-04 0.950000D-07 0.352583D-07 zzz -0.894713D-04 -0.772963D-06 -0.286877D-06 ---------------------------------------------------------------------- Dipole orientation: 6 3.48758589 -1.97941938 4.11202514 1 2.62262136 -1.13418987 5.75555199 1 5.28367532 -2.85578584 4.52581576 6 2.46454480 -1.95280120 1.81337573 1 3.41198683 -2.82771721 0.20243342 6 -0.04836946 -0.77877677 1.22432166 1 -1.48448236 -2.30076567 1.04070246 1 -0.70995174 0.42220103 2.80871552 6 0.04836315 0.77877774 -1.22431328 1 0.70995531 -0.42219665 -2.80870547 1 1.48446934 2.30077261 -1.04068984 6 -2.46455411 1.95279187 -1.81337516 1 -3.41201814 2.82767916 -0.20243015 6 -3.48757239 1.97943539 -4.11203443 1 -2.62258496 1.13423624 -5.75556483 1 -5.28366376 2.85579526 -4.52583067 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.471960D+02 0.699372D+01 0.778157D+01 aniso 0.588192D+02 0.871610D+01 0.969797D+01 xx 0.460829D+02 0.682878D+01 0.759804D+01 yx -0.944187D+01 -0.139914D+01 -0.155675D+01 yy 0.250117D+02 0.370635D+01 0.412387D+01 zx 0.232244D+02 0.344150D+01 0.382918D+01 zy -0.257590D+01 -0.381709D+00 -0.424709D+00 zz 0.704934D+02 0.104460D+02 0.116228D+02 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) 0.784568D-04 0.677806D-06 0.251561D-06 _|_(z) 0.261523D-04 0.225935D-06 0.838536D-07 x -0.888054D-03 -0.767209D-05 -0.284742D-05 y -0.888647D-03 -0.767722D-05 -0.284932D-05 z 0.392284D-03 0.338903D-05 0.125780D-05 || 0.263228D-03 0.227408D-05 0.844003D-06 xxx -0.231181D-03 -0.199722D-05 -0.741249D-06 xxy -0.501548D-04 -0.433298D-06 -0.160814D-06 yxy 0.126589D-03 0.109363D-05 0.405889D-06 yyy 0.000000D+00 0.000000D+00 0.000000D+00 xxz -0.302359D-03 -0.261214D-05 -0.969471D-06 yxz -0.809785D-04 -0.699592D-06 -0.259646D-06 yyz 0.400245D-04 0.345780D-06 0.128333D-06 zxz -0.191426D-03 -0.165377D-05 -0.613780D-06 zyz -0.254229D-03 -0.219634D-05 -0.815152D-06 zzz 0.393096D-03 0.339604D-05 0.126041D-05 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX1-137-3-1\Freq\RPM6\ZDO\C6H10\SMF115\01-Oct-2020\0\\#P 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ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 30.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Oct 1 10:36:20 2020.