Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611671/Gau-1008.inp" -scrdir="/scratch/webmo-13362/611671/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1009. 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 2-Jun-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------- C6H12 cis 3-methyl-2-pentene Cs ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 8 B8 7 A7 2 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 2 D10 0 H 7 B13 2 A12 3 D11 0 H 2 B14 3 A13 4 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54102 B2 1.54102 B3 1.09585 B4 1.09759 B5 1.09644 B6 1.50977 B7 1.33846 B8 1.50394 B9 1.09844 B10 1.09844 B11 1.0934 B12 1.091 B13 1.0927 B14 1.097 B15 1.09585 B16 1.09644 B17 1.09759 A1 110.69236 A2 111.18058 A3 110.88458 A4 110.99524 A5 110.49485 A6 128.60023 A7 128.13382 A8 110.81519 A9 110.81519 A10 112.99764 A11 117.26164 A12 114.02152 A13 107.83047 A14 111.18058 A15 110.99524 A16 110.88458 D1 177.50672 D2 -62.70927 D3 56.9705 D4 -59.75919 D5 118.57536 D6 0. D7 121.07948 D8 -121.07948 D9 0. D10 180. D11 -61.42464 D12 59.77547 D13 -177.50672 D14 -56.9705 D15 62.70927 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.541022 3 6 0 1.441613 0.000000 2.085543 4 1 0 1.451292 0.044452 3.180449 5 1 0 1.973789 -0.911335 1.783943 6 1 0 2.006273 0.858220 1.702386 7 6 0 -0.764722 -1.189620 2.069630 8 6 0 -1.865682 -1.203498 2.830658 9 6 0 -2.639669 -0.030235 3.365670 10 1 0 -3.680708 -0.057325 3.016285 11 1 0 -2.680674 -0.057325 4.463008 12 1 0 -2.213612 0.932711 3.071162 13 1 0 -2.268474 -2.178447 3.109085 14 1 0 -0.343118 -2.154662 1.778199 15 1 0 -0.485943 0.924359 1.876926 16 1 0 -1.020855 0.044452 -0.395940 17 1 0 0.557963 0.858220 -0.392846 18 1 0 0.470188 -0.911335 -0.391276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541022 0.000000 3 C 2.535298 1.541022 0.000000 4 H 3.496210 2.189965 1.095851 0.000000 5 H 2.812264 2.187553 1.097591 1.771090 0.000000 6 H 2.767632 2.188083 1.096445 1.776202 1.771731 7 C 2.506663 1.509775 2.506663 2.769038 2.767400 8 C 3.597472 2.567555 3.597472 3.561187 3.990302 9 C 4.277441 3.209067 4.277441 4.095833 4.956026 10 H 4.759083 3.965765 5.206509 5.135634 5.849900 11 H 5.206509 3.965765 4.759083 4.327639 5.437899 12 H 3.898982 2.848044 3.898982 3.772595 4.753079 13 H 4.422444 3.514317 4.422444 4.333939 4.621512 14 H 2.814656 2.194664 2.814656 3.165804 2.629440 15 H 2.147890 1.097001 2.147890 2.495254 3.070619 16 H 1.095851 2.189965 3.496210 4.347652 3.825352 17 H 1.096445 2.188083 2.767632 3.772094 3.142340 18 H 1.097591 2.187553 2.812264 3.825352 2.644314 6 7 8 9 10 6 H 0.000000 7 C 3.465101 0.000000 8 C 4.529427 1.338458 0.000000 9 C 5.014044 2.557210 1.503942 0.000000 10 H 5.908155 3.268214 2.154644 1.098437 0.000000 11 H 5.516042 3.268214 2.154644 1.098437 1.758714 12 H 4.436949 2.758013 2.177679 1.093400 1.770749 13 H 5.428960 2.078345 1.091003 2.195094 2.549936 14 H 3.821366 1.092698 2.081006 3.508191 4.131729 15 H 2.499195 2.140972 2.709440 2.786781 3.531057 16 H 3.772094 2.769038 3.561187 4.095833 4.327639 17 H 2.547076 3.465101 4.529427 5.014044 5.516042 18 H 3.142340 2.767400 3.990302 4.956026 5.437899 11 12 13 14 15 11 H 0.000000 12 H 1.770749 0.000000 13 H 2.549936 3.111873 0.000000 14 H 4.131729 3.834367 2.340688 0.000000 15 H 3.531057 2.100264 3.784579 3.083913 0.000000 16 H 5.135634 3.772595 4.333939 3.165804 2.495254 17 H 5.908155 4.436949 5.428960 3.821366 2.499195 18 H 5.849900 4.753079 4.621512 2.629440 3.070619 16 17 18 16 H 0.000000 17 H 1.776202 0.000000 18 H 1.771090 1.771731 0.000000 Stoichiometry C6H12 Framework group CS[SG(C4H4),X(C2H8)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345284 1.618491 1.267649 2 6 0 0.351769 0.742264 0.000000 3 6 0 0.345284 1.618491 -1.267649 4 1 0 0.394283 1.004217 -2.173826 5 1 0 -0.570535 2.220994 -1.322157 6 1 0 1.198430 2.307184 -1.273538 7 6 0 -0.830938 -0.196152 -0.000000 8 6 0 -0.834911 -1.534604 -0.000000 9 6 0 0.345284 -2.466796 -0.000000 10 1 0 0.323062 -3.124673 0.879357 11 1 0 0.323062 -3.124673 -0.879357 12 1 0 1.304370 -1.941745 -0.000000 13 1 0 -1.806209 -2.031462 -0.000000 14 1 0 -1.799747 0.309217 0.000000 15 1 0 1.280475 0.158383 0.000000 16 1 0 0.394283 1.004217 2.173826 17 1 0 1.198430 2.307184 1.273538 18 1 0 -0.570535 2.220994 1.322157 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6658277 1.9584002 1.7937468 Standard basis: 6-31G(d) (6D, 7F) There are 75 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 75 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.9861435373 Hartrees. NAtoms= 18 NActive= 18 NUniq= 13 SFac= 1.92D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.95D-03 NBF= 75 39 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 75 39 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (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') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=32774836. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.852330825 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=34782386. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 7.20D-14 3.33D-08 XBig12= 6.12D+00 8.21D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.20D-14 3.33D-08 XBig12= 8.66D-03 6.10D-02. 3 vectors produced by pass 2 Test12= 7.20D-14 3.33D-08 XBig12= 3.91D-05 3.86D-03. 3 vectors produced by pass 3 Test12= 7.20D-14 3.33D-08 XBig12= 4.28D-08 3.97D-05. 3 vectors produced by pass 4 Test12= 7.20D-14 3.33D-08 XBig12= 4.67D-11 1.51D-06. 3 vectors produced by pass 5 Test12= 7.20D-14 3.33D-08 XBig12= 5.07D-14 6.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 166.2643 Anisotropy = 32.0657 XX= 153.4824 YX= 3.3662 ZX= -0.8280 XY= 5.4176 YY= 165.8423 ZY= 14.7153 XZ= 2.9758 YZ= 11.3019 ZZ= 179.4683 Eigenvalues: 151.5907 159.5608 187.6415 2 C Isotropic = 160.8741 Anisotropy = 14.2039 XX= 157.5870 YX= 4.9971 ZX= -0.0000 XY= 6.9020 YY= 154.6919 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 170.3434 Eigenvalues: 150.0164 162.2626 170.3434 3 C Isotropic = 166.2643 Anisotropy = 32.0657 XX= 153.4824 YX= 3.3662 ZX= 0.8280 XY= 5.4176 YY= 165.8423 ZY= -14.7153 XZ= -2.9758 YZ= -11.3019 ZZ= 179.4683 Eigenvalues: 151.5907 159.5608 187.6415 4 H Isotropic = 31.1406 Anisotropy = 8.4991 XX= 27.1034 YX= 0.0581 ZX= -0.5988 XY= -0.2556 YY= 29.7790 ZY= 0.5648 XZ= -1.1849 YZ= 1.6992 ZZ= 36.5394 Eigenvalues: 27.0198 29.5953 36.8066 5 H Isotropic = 31.2991 Anisotropy = 6.9256 XX= 31.7288 YX= -2.6436 ZX= 1.0945 XY= -3.1645 YY= 31.6657 ZY= -1.7328 XZ= 1.8905 YZ= -2.8052 ZZ= 30.5027 Eigenvalues: 28.4447 29.5364 35.9161 6 H Isotropic = 31.1068 Anisotropy = 8.5826 XX= 31.4793 YX= 3.4925 ZX= -1.2430 XY= 4.5346 YY= 31.7517 ZY= -1.7484 XZ= -2.1271 YZ= -2.8849 ZZ= 30.0895 Eigenvalues: 27.5003 28.9916 36.8286 7 C Isotropic = 58.8639 Anisotropy = 127.2594 XX= -37.4050 YX= 22.7102 ZX= 0.0000 XY= 19.2639 YY= 70.2932 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 143.7035 Eigenvalues: -41.3502 74.2384 143.7035 8 C Isotropic = 72.6546 Anisotropy = 132.8317 XX= -21.5550 YX= -8.6346 ZX= 0.0000 XY= -9.3588 YY= 78.3096 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 161.2091 Eigenvalues: -22.3590 79.1137 161.2091 9 C Isotropic = 175.2476 Anisotropy = 16.9976 XX= 179.3713 YX= -10.6679 ZX= 0.0000 XY= -11.7602 YY= 169.1332 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 177.2384 Eigenvalues: 161.9251 177.2384 186.5794 10 H Isotropic = 30.7428 Anisotropy = 8.6328 XX= 28.1410 YX= -1.3894 ZX= 0.6817 XY= -0.8191 YY= 32.3270 ZY= -3.9898 XZ= 0.1018 YZ= -4.6234 ZZ= 31.7604 Eigenvalues: 27.3803 28.3502 36.4980 11 H Isotropic = 30.7428 Anisotropy = 8.6328 XX= 28.1410 YX= -1.3894 ZX= -0.6817 XY= -0.8191 YY= 32.3270 ZY= 3.9898 XZ= -0.1018 YZ= 4.6234 ZZ= 31.7604 Eigenvalues: 27.3803 28.3502 36.4980 12 H Isotropic = 30.3196 Anisotropy = 4.2963 XX= 32.8642 YX= 1.9168 ZX= -0.0000 XY= -0.8022 YY= 32.2122 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 25.8825 Eigenvalues: 25.8825 31.8926 33.1838 13 H Isotropic = 26.7906 Anisotropy = 4.1996 XX= 26.8139 YX= -0.4873 ZX= -0.0000 XY= -0.1514 YY= 29.5536 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 24.0043 Eigenvalues: 24.0043 26.7772 29.5903 14 H Isotropic = 26.7723 Anisotropy = 4.8147 XX= 25.9897 YX= 2.2615 ZX= -0.0000 XY= 2.0191 YY= 28.8346 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 25.4924 Eigenvalues: 24.8423 25.4924 29.9821 15 H Isotropic = 29.4421 Anisotropy = 6.7182 XX= 29.6612 YX= -3.4581 ZX= -0.0000 XY= -2.0387 YY= 32.1476 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 26.5175 Eigenvalues: 26.5175 27.8879 33.9209 16 H Isotropic = 31.1406 Anisotropy = 8.4991 XX= 27.1034 YX= 0.0581 ZX= 0.5988 XY= -0.2556 YY= 29.7790 ZY= -0.5648 XZ= 1.1849 YZ= -1.6992 ZZ= 36.5394 Eigenvalues: 27.0198 29.5953 36.8066 17 H Isotropic = 31.1068 Anisotropy = 8.5826 XX= 31.4793 YX= 3.4925 ZX= 1.2430 XY= 4.5346 YY= 31.7517 ZY= 1.7484 XZ= 2.1271 YZ= 2.8849 ZZ= 30.0895 Eigenvalues: 27.5003 28.9916 36.8286 18 H Isotropic = 31.2991 Anisotropy = 6.9256 XX= 31.7288 YX= -2.6436 ZX= -1.0945 XY= -3.1645 YY= 31.6657 ZY= 1.7328 XZ= -1.8905 YZ= 2.8052 ZZ= 30.5027 Eigenvalues: 28.4447 29.5364 35.9161 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. ********************************************************************** 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") (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') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (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 -- -10.18742 -10.17892 -10.17744 -10.17363 -10.17084 Alpha occ. eigenvalues -- -10.17083 -0.80749 -0.75613 -0.67702 -0.67634 Alpha occ. eigenvalues -- -0.58921 -0.52230 -0.46898 -0.43478 -0.42195 Alpha occ. eigenvalues -- -0.40959 -0.39727 -0.37924 -0.37362 -0.36145 Alpha occ. eigenvalues -- -0.33672 -0.32748 -0.31106 -0.23505 Alpha virt. eigenvalues -- 0.03411 0.09456 0.11240 0.12218 0.15709 Alpha virt. eigenvalues -- 0.15767 0.16249 0.16753 0.18026 0.19653 Alpha virt. eigenvalues -- 0.20086 0.20751 0.22503 0.23222 0.23992 Alpha virt. eigenvalues -- 0.25920 0.33338 0.44749 0.49860 0.51137 Alpha virt. eigenvalues -- 0.51988 0.52500 0.55130 0.58525 0.60329 Alpha virt. eigenvalues -- 0.60412 0.64828 0.64893 0.70334 0.72365 Alpha virt. eigenvalues -- 0.74366 0.76534 0.78642 0.83192 0.83654 Alpha virt. eigenvalues -- 0.84976 0.88683 0.89397 0.89855 0.90459 Alpha virt. eigenvalues -- 0.91430 0.92293 0.93225 0.95439 0.96509 Alpha virt. eigenvalues -- 0.98745 1.00994 1.01454 1.12236 1.23711 Alpha virt. eigenvalues -- 1.26734 1.32855 1.42373 1.48255 1.50129 Alpha virt. eigenvalues -- 1.57743 1.63124 1.65372 1.74773 1.77668 Alpha virt. eigenvalues -- 1.79271 1.85116 1.91008 1.93618 1.99059 Alpha virt. eigenvalues -- 2.02497 2.04667 2.06655 2.12085 2.12819 Alpha virt. eigenvalues -- 2.16608 2.24987 2.25646 2.30386 2.32502 Alpha virt. eigenvalues -- 2.36601 2.44758 2.48676 2.53468 2.57822 Alpha virt. eigenvalues -- 2.62808 2.71449 2.84204 3.02727 4.12005 Alpha virt. eigenvalues -- 4.18327 4.28665 4.29255 4.46058 4.59520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119108 0.370870 -0.056583 0.005242 -0.005040 -0.003502 2 C 0.370870 4.888457 0.370870 -0.029710 -0.034964 -0.029089 3 C -0.056583 0.370870 5.119108 0.369255 0.372227 0.364930 4 H 0.005242 -0.029710 0.369255 0.570484 -0.030651 -0.029288 5 H -0.005040 -0.034964 0.372227 -0.030651 0.581689 -0.031499 6 H -0.003502 -0.029089 0.364930 -0.029288 -0.031499 0.584196 7 C -0.049274 0.400248 -0.049274 -0.000152 -0.005500 0.004791 8 C -0.000196 -0.030667 -0.000196 0.000970 0.000113 -0.000064 9 C 0.000537 -0.019170 0.000537 0.000103 -0.000005 -0.000011 10 H 0.000031 0.000478 -0.000017 0.000002 0.000000 0.000000 11 H -0.000017 0.000478 0.000031 -0.000025 0.000000 -0.000002 12 H -0.000228 0.002748 -0.000228 -0.000016 0.000003 0.000019 13 H -0.000177 0.006005 -0.000177 -0.000033 -0.000002 0.000004 14 H -0.003566 -0.062098 -0.003566 -0.000061 0.004505 -0.000110 15 H -0.044666 0.372492 -0.044666 -0.003156 0.005582 -0.003041 16 H 0.369255 -0.029710 0.005242 -0.000187 -0.000041 -0.000060 17 H 0.364930 -0.029089 -0.003502 -0.000060 -0.000258 0.003903 18 H 0.372227 -0.034964 -0.005040 -0.000041 0.004828 -0.000258 7 8 9 10 11 12 1 C -0.049274 -0.000196 0.000537 0.000031 -0.000017 -0.000228 2 C 0.400248 -0.030667 -0.019170 0.000478 0.000478 0.002748 3 C -0.049274 -0.000196 0.000537 -0.000017 0.000031 -0.000228 4 H -0.000152 0.000970 0.000103 0.000002 -0.000025 -0.000016 5 H -0.005500 0.000113 -0.000005 0.000000 0.000000 0.000003 6 H 0.004791 -0.000064 -0.000011 0.000000 -0.000002 0.000019 7 C 4.850235 0.701124 -0.037892 -0.000182 -0.000182 -0.006141 8 C 0.701124 4.836712 0.377887 -0.030970 -0.030970 -0.031872 9 C -0.037892 0.377887 5.112488 0.368504 0.368504 0.369905 10 H -0.000182 -0.030970 0.368504 0.574246 -0.036099 -0.028815 11 H -0.000182 -0.030970 0.368504 -0.036099 0.574246 -0.028815 12 H -0.006141 -0.031872 0.369905 -0.028815 -0.028815 0.557702 13 H -0.030304 0.358646 -0.063460 -0.001017 -0.001017 0.004847 14 H 0.353378 -0.037947 0.006742 -0.000164 -0.000164 -0.000025 15 H -0.044899 -0.007685 0.002740 -0.000173 -0.000173 0.007037 16 H -0.000152 0.000970 0.000103 -0.000025 0.000002 -0.000016 17 H 0.004791 -0.000064 -0.000011 -0.000002 0.000000 0.000019 18 H -0.005500 0.000113 -0.000005 0.000000 0.000000 0.000003 13 14 15 16 17 18 1 C -0.000177 -0.003566 -0.044666 0.369255 0.364930 0.372227 2 C 0.006005 -0.062098 0.372492 -0.029710 -0.029089 -0.034964 3 C -0.000177 -0.003566 -0.044666 0.005242 -0.003502 -0.005040 4 H -0.000033 -0.000061 -0.003156 -0.000187 -0.000060 -0.000041 5 H -0.000002 0.004505 0.005582 -0.000041 -0.000258 0.004828 6 H 0.000004 -0.000110 -0.003041 -0.000060 0.003903 -0.000258 7 C -0.030304 0.353378 -0.044899 -0.000152 0.004791 -0.005500 8 C 0.358646 -0.037947 -0.007685 0.000970 -0.000064 0.000113 9 C -0.063460 0.006742 0.002740 0.000103 -0.000011 -0.000005 10 H -0.001017 -0.000164 -0.000173 -0.000025 -0.000002 0.000000 11 H -0.001017 -0.000164 -0.000173 0.000002 0.000000 0.000000 12 H 0.004847 -0.000025 0.007037 -0.000016 0.000019 0.000003 13 H 0.619317 -0.011587 0.000002 -0.000033 0.000004 -0.000002 14 H -0.011587 0.632823 0.006161 -0.000061 -0.000110 0.004505 15 H 0.000002 0.006161 0.628904 -0.003156 -0.003041 0.005582 16 H -0.000033 -0.000061 -0.003156 0.570484 -0.029288 -0.030651 17 H 0.000004 -0.000110 -0.003041 -0.029288 0.584196 -0.031499 18 H -0.000002 0.004505 0.005582 -0.030651 -0.031499 0.581689 Mulliken charges: 1 1 C -0.438950 2 C -0.113183 3 C -0.438950 4 H 0.147325 5 H 0.139013 6 H 0.139081 7 C -0.085113 8 C -0.105902 9 C -0.487495 10 H 0.154200 11 H 0.154200 12 H 0.153873 13 H 0.118985 14 H 0.111343 15 H 0.126156 16 H 0.147325 17 H 0.139081 18 H 0.139013 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013531 2 C 0.012973 3 C -0.013531 7 C 0.026230 8 C 0.013082 9 C -0.025223 Electronic spatial extent (au): = 794.3124 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2081 Y= -0.1146 Z= 0.0000 Tot= 0.2376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8858 YY= -38.3221 ZZ= -41.0709 XY= -0.0956 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5405 YY= 1.1041 ZZ= -1.6446 XY= -0.0956 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1171 YYY= -5.2215 ZZZ= 0.0000 XYY= -1.0677 XXY= 0.6892 XXZ= -0.0000 XZZ= 1.3380 YZZ= -1.2886 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.8617 YYYY= -702.0288 ZZZZ= -223.9943 XXXY= -33.0367 XXXZ= -0.0000 YYYX= -31.4613 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -141.0643 XXZZ= -67.0351 YYZZ= -157.4275 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -13.8387 N-N= 2.359861435373D+02 E-N=-1.016473572536D+03 KE= 2.334299867271D+02 Symmetry A' KE= 1.882198277719D+02 Symmetry A" KE= 4.521015895518D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C6H12\BESSELMAN\02-Jun-2021\0\ \#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C6H12 cis 3-methyl-2-pentene Cs\\0,1\C\C,1,1.541022322\C,2,1.541022322,1,110.6923622\H,3,1.0958513 61,2,111.1805821,1,177.5067218,0\H,3,1.097590738,2,110.8845765,1,-62.7 0927088,0\H,3,1.09644463,2,110.995245,1,56.97050345,0\C,2,1.509774962, 3,110.4948514,4,-59.75919225,0\C,7,1.338457897,2,128.6002306,3,118.575 3596,0\C,8,1.503942207,7,128.1338175,2,0.,0\H,9,1.098437389,8,110.8151 947,7,121.0794769,0\H,9,1.098437389,8,110.8151947,7,-121.0794769,0\H,9 ,1.093400434,8,112.9976369,7,0.,0\H,8,1.09100306,7,117.2616446,2,180., 0\H,7,1.092697902,2,114.0215206,3,-61.42464039,0\H,2,1.097001302,3,107 .8304725,4,59.77547229,0\H,1,1.095851361,2,111.1805821,3,-177.5067218, 0\H,1,1.09644463,2,110.995245,3,-56.97050345,0\H,1,1.097590738,2,110.8 845765,3,62.70927088,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-235.85 23308\RMSD=1.587e-09\Dipole=-0.037595,0.0815254,0.0259872\Quadrupole=0 .1608381,0.4008063,-0.5616444,-0.0558833,-0.9563828,0.0386288\PG=CS [S G(C4H4),X(C2H8)]\\@ The archive entry for this job was punched. One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 1 minutes 22.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 2 19:40:24 2021.