Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611669/Gau-784.inp" -scrdir="/scratch/webmo-13362/611669/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 785. 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 4-methyl-1-pentene ------------------------ 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 2 B5 3 A4 4 D3 0 C 1 B6 2 A5 3 D4 0 C 7 B7 1 A6 2 D5 0 H 8 B8 7 A7 1 D6 0 H 8 B9 7 A8 1 D7 0 H 8 B10 7 A9 1 D8 0 C 7 B11 1 A10 2 D9 0 H 12 B12 7 A11 1 D10 0 H 12 B13 7 A12 1 D11 0 H 12 B14 7 A13 1 D12 0 H 7 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.50517 B2 1.33403 B3 1.08867 B4 1.08695 B5 1.09058 B6 1.54958 B7 1.53536 B8 1.09648 B9 1.09661 B10 1.09805 B11 1.53567 B12 1.09643 B13 1.09833 B14 1.0953 B15 1.09981 B16 1.09805 B17 1.10195 A1 124.86246 A2 121.65322 A3 121.91098 A4 118.63502 A5 114.73933 A6 110.17656 A7 111.18074 A8 111.45219 A9 110.94413 A10 112.42878 A11 110.84847 A12 110.90854 A13 112.01099 A14 107.21313 A15 109.02105 A16 109.42019 D1 -0.6257 D2 179.61047 D3 179.59504 D4 -113.73663 D5 174.25452 D6 -177.66396 D7 -57.33071 D8 62.63817 D9 -61.73958 D10 -179.28955 D11 -59.90233 D12 60.64807 D13 56.82167 D14 8.49766 D15 124.62918 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 1.505168 3 6 0 1.094610 0.000000 2.267713 4 1 0 2.093073 -0.010120 1.833926 5 1 0 1.038655 0.006273 3.353207 6 1 0 -0.975974 0.003688 1.991821 7 6 0 -0.566508 1.288302 -0.648483 8 6 0 -0.386495 1.237342 -2.172400 9 1 0 -0.744692 2.159783 -2.644704 10 1 0 0.666903 1.106386 -2.447658 11 1 0 -0.950768 0.401385 -2.606554 12 6 0 -2.038469 1.529611 -0.283260 13 1 0 -2.415989 2.439287 -0.765053 14 1 0 -2.667272 0.693096 -0.616697 15 1 0 -2.179704 1.646056 0.796632 16 1 0 0.022555 2.133067 -0.262542 17 1 0 1.026704 -0.153399 -0.357873 18 1 0 -0.590570 -0.855147 -0.366391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505168 0.000000 3 C 2.518074 1.334034 0.000000 4 H 2.782865 2.118758 1.088669 0.000000 5 H 3.510390 2.119927 1.086953 1.849400 0.000000 6 H 2.218082 1.090582 2.088887 3.073136 2.431483 7 C 1.549575 2.572716 3.594890 3.862851 4.498185 8 C 2.529766 3.899346 4.841414 4.873917 5.837715 9 H 3.494809 4.737159 5.672701 5.728832 6.617618 10 H 2.767649 4.158568 4.862278 4.648925 5.915951 11 H 2.803425 4.239261 5.301242 5.399275 6.295448 12 C 2.564235 3.113445 4.320111 4.891102 5.001314 13 H 3.517446 4.115948 5.241383 5.752036 5.900355 14 H 2.824011 3.478079 4.790821 5.400088 5.474099 15 H 2.845212 2.821814 3.949014 4.698459 4.425245 16 H 2.149281 2.770430 3.478717 3.643552 4.316173 17 H 1.098055 2.132739 2.630940 2.441650 3.714533 18 H 1.101949 2.140744 3.241854 3.571751 4.151124 6 7 8 9 10 6 H 0.000000 7 C 2.964641 0.000000 8 C 4.382935 1.535358 0.000000 9 H 5.118555 2.185436 1.096483 0.000000 10 H 4.860448 2.188933 1.096614 1.772307 0.000000 11 H 4.615609 2.183648 1.098052 1.770843 1.771760 12 C 2.938252 1.535672 2.526518 2.765393 3.490384 13 H 3.950461 2.181498 2.746660 2.530700 3.756594 14 H 3.184358 2.183688 2.813958 3.155994 3.826219 15 H 2.361105 2.195165 3.492535 3.763771 4.349694 16 H 3.257831 1.099805 2.148767 2.502814 2.498797 17 H 3.091352 2.168243 2.687712 3.703816 2.466519 18 H 2.539153 2.162066 2.771611 3.782099 3.124184 11 12 13 14 15 11 H 0.000000 12 C 2.802442 0.000000 13 H 3.113043 1.096429 0.000000 14 H 2.644052 1.098331 1.770406 0.000000 15 H 3.826378 1.095296 1.767458 1.772951 0.000000 16 H 3.072534 2.147652 2.508542 3.071500 2.491781 17 H 3.045447 3.497624 4.328966 3.798552 3.853826 18 H 2.593636 2.791128 3.787398 2.602384 3.183393 16 17 18 16 H 0.000000 17 H 2.499065 0.000000 18 H 3.052234 1.762980 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 0.360032 -0.487966 0.508927 2 6 0 1.621309 0.289451 0.243720 3 6 0 2.723943 -0.213340 -0.313995 4 1 0 2.786850 -1.257800 -0.614572 5 1 0 3.607688 0.394716 -0.489293 6 1 0 1.614440 1.341190 0.532106 7 6 0 -0.866629 -0.037472 -0.323864 8 6 0 -2.049833 -0.984742 -0.078848 9 1 0 -2.914737 -0.705158 -0.692075 10 1 0 -1.789236 -2.022466 -0.319224 11 1 0 -2.365002 -0.955300 0.972589 12 6 0 -1.267103 1.417112 -0.037343 13 1 0 -2.143751 1.704439 -0.629870 14 1 0 -1.525016 1.551294 1.021811 15 1 0 -0.462084 2.119615 -0.278399 16 1 0 -0.584392 -0.109925 -1.384366 17 1 0 0.547816 -1.552093 0.313746 18 1 0 0.097111 -0.406771 1.575966 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5965050 1.9112181 1.6232659 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 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 236.2616991474 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+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= 3.79D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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. 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) = -235.848192803 A.U. after 13 cycles NFock= 13 Conv=0.32D-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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 18 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 6.72D+00 6.14D-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= 9.08D-03 4.64D-02. 3 vectors produced by pass 2 Test12= 7.20D-14 3.33D-08 XBig12= 2.97D-05 2.66D-03. 3 vectors produced by pass 3 Test12= 7.20D-14 3.33D-08 XBig12= 4.08D-08 3.13D-05. 3 vectors produced by pass 4 Test12= 7.20D-14 3.33D-08 XBig12= 3.66D-11 1.23D-06. 3 vectors produced by pass 5 Test12= 7.20D-14 3.33D-08 XBig12= 4.48D-14 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 145.7775 Anisotropy = 25.7525 XX= 161.6253 YX= 2.1774 ZX= 1.6814 XY= 3.0542 YY= 141.0255 ZY= -5.0210 XZ= 10.0649 YZ= -6.2683 ZZ= 134.6816 Eigenvalues: 130.0827 144.3039 162.9458 2 C Isotropic = 59.0669 Anisotropy = 160.7498 XX= 62.5389 YX= -48.6472 ZX= 27.9788 XY= -42.0536 YY= -30.7661 ZY= -38.1589 XZ= 27.1015 YZ= -35.5305 ZZ= 145.4280 Eigenvalues: -52.2163 63.1836 166.2334 3 C Isotropic = 79.4886 Anisotropy = 120.5963 XX= 81.2352 YX= -51.0244 ZX= 16.2833 XY= -51.3004 YY= 9.0432 ZY= -20.8022 XZ= 16.0678 YZ= -20.8987 ZZ= 148.1873 Eigenvalues: -18.2316 96.8112 159.8861 4 H Isotropic = 27.1497 Anisotropy = 6.0053 XX= 29.6756 YX= -3.6167 ZX= -1.7604 XY= -1.1738 YY= 25.0443 ZY= -0.0769 XZ= -0.9805 YZ= 0.9326 ZZ= 26.7293 Eigenvalues: 24.0200 26.2759 31.1532 5 H Isotropic = 27.2320 Anisotropy = 5.6207 XX= 30.1684 YX= -0.2307 ZX= -1.2868 XY= -2.2095 YY= 24.8895 ZY= 0.4830 XZ= -1.8195 YZ= -0.3373 ZZ= 26.6381 Eigenvalues: 24.5796 26.1373 30.9792 6 H Isotropic = 25.9562 Anisotropy = 6.2370 XX= 30.1070 YX= -0.3293 ZX= -0.6082 XY= 0.2588 YY= 23.3857 ZY= -0.0550 XZ= 0.2109 YZ= 0.3760 ZZ= 24.3758 Eigenvalues: 23.3603 24.3940 30.1142 7 C Isotropic = 157.0122 Anisotropy = 12.4674 XX= 164.3016 YX= 1.8499 ZX= 2.9052 XY= -2.9314 YY= 151.3204 ZY= -2.3213 XZ= 3.1671 YZ= -1.4582 ZZ= 155.4146 Eigenvalues: 150.5516 155.1612 165.3238 8 C Isotropic = 164.9053 Anisotropy = 35.6966 XX= 175.9059 YX= 15.8773 ZX= 2.3081 XY= 13.8517 YY= 171.2345 ZY= -0.5177 XZ= -3.0482 YZ= -4.3974 ZZ= 147.5755 Eigenvalues: 147.2552 158.7577 188.7031 9 H Isotropic = 31.1083 Anisotropy = 8.8365 XX= 35.1997 YX= 0.4656 ZX= 4.1988 XY= 1.6013 YY= 29.0888 ZY= 0.0107 XZ= 3.0896 YZ= -0.0654 ZZ= 29.0364 Eigenvalues: 27.2264 29.0993 36.9993 10 H Isotropic = 31.1121 Anisotropy = 8.6376 XX= 29.5942 YX= 2.1113 ZX= 0.1523 XY= 0.4701 YY= 36.2820 ZY= 2.1701 XZ= 0.2296 YZ= 1.4398 ZZ= 27.4600 Eigenvalues: 27.1033 29.3624 36.8704 11 H Isotropic = 31.3706 Anisotropy = 6.7598 XX= 31.6424 YX= 1.3996 ZX= -3.3569 XY= 1.7609 YY= 29.6612 ZY= -1.5173 XZ= -2.6341 YZ= -0.8710 ZZ= 32.8081 Eigenvalues: 28.6748 29.5598 35.8771 12 C Isotropic = 169.0352 Anisotropy = 27.9950 XX= 158.6022 YX= -8.7720 ZX= -1.8034 XY= -6.0210 YY= 185.0200 ZY= 2.8271 XZ= 1.2052 YZ= 5.8134 ZZ= 163.4833 Eigenvalues: 156.5707 162.8363 187.6985 13 H Isotropic = 31.1936 Anisotropy = 8.7338 XX= 32.1470 YX= -2.6856 ZX= 3.2035 XY= -3.7253 YY= 32.1337 ZY= -2.1417 XZ= 3.0794 YZ= -1.6650 ZZ= 29.3002 Eigenvalues: 27.2681 29.2966 37.0162 14 H Isotropic = 31.5334 Anisotropy = 7.1510 XX= 29.6095 YX= -1.1937 ZX= -2.0179 XY= -1.3311 YY= 31.4530 ZY= 3.3513 XZ= -1.6072 YZ= 2.4373 ZZ= 33.5376 Eigenvalues: 28.8802 29.4192 36.3007 15 H Isotropic = 30.7728 Anisotropy = 8.2702 XX= 31.1731 YX= 1.6864 ZX= -0.8976 XY= 3.1531 YY= 34.8202 ZY= -1.5475 XZ= -0.1402 YZ= -1.5272 ZZ= 26.3249 Eigenvalues: 26.0533 29.9787 36.2862 16 H Isotropic = 30.4178 Anisotropy = 6.0884 XX= 29.0411 YX= -0.1560 ZX= -1.4736 XY= -0.0155 YY= 28.2540 ZY= 0.7828 XZ= -1.3761 YZ= 1.0710 ZZ= 33.9584 Eigenvalues: 28.0768 28.6999 34.4767 17 H Isotropic = 30.0964 Anisotropy = 5.9392 XX= 32.0109 YX= -1.5088 ZX= 0.3928 XY= -2.3030 YY= 32.2219 ZY= 0.2212 XZ= -0.0906 YZ= -1.2949 ZZ= 26.0562 Eigenvalues: 26.0098 30.2235 34.0558 18 H Isotropic = 30.2960 Anisotropy = 4.3696 XX= 30.0055 YX= 0.0572 ZX= 0.5620 XY= 0.7077 YY= 27.8649 ZY= -1.3793 XZ= -0.1420 YZ= -0.6120 ZZ= 33.0175 Eigenvalues: 27.6074 30.0714 33.2090 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 -- -10.18785 -10.18378 -10.18080 -10.17377 -10.17126 Alpha occ. eigenvalues -- -10.17117 -0.81031 -0.75840 -0.67967 -0.67142 Alpha occ. eigenvalues -- -0.56998 -0.54186 -0.47528 -0.43986 -0.43023 Alpha occ. eigenvalues -- -0.42408 -0.38512 -0.37665 -0.37436 -0.35107 Alpha occ. eigenvalues -- -0.32822 -0.32168 -0.31702 -0.24864 Alpha virt. eigenvalues -- 0.02405 0.09280 0.12089 0.13223 0.13372 Alpha virt. eigenvalues -- 0.15244 0.15652 0.17012 0.17427 0.18760 Alpha virt. eigenvalues -- 0.19309 0.21494 0.22191 0.23918 0.25011 Alpha virt. eigenvalues -- 0.27206 0.31312 0.37953 0.48282 0.51431 Alpha virt. eigenvalues -- 0.52323 0.52738 0.53785 0.59830 0.60083 Alpha virt. eigenvalues -- 0.62590 0.66197 0.67129 0.67545 0.70161 Alpha virt. eigenvalues -- 0.72394 0.73435 0.77796 0.83725 0.85159 Alpha virt. eigenvalues -- 0.85975 0.88022 0.88622 0.90092 0.90988 Alpha virt. eigenvalues -- 0.92217 0.93720 0.94343 0.95801 0.96088 Alpha virt. eigenvalues -- 0.98823 1.00165 1.07737 1.13665 1.16871 Alpha virt. eigenvalues -- 1.28167 1.39946 1.44914 1.49296 1.51796 Alpha virt. eigenvalues -- 1.55231 1.60296 1.68536 1.73171 1.79046 Alpha virt. eigenvalues -- 1.80964 1.86388 1.90678 1.93383 1.99126 Alpha virt. eigenvalues -- 2.00451 2.01965 2.05159 2.10457 2.14970 Alpha virt. eigenvalues -- 2.20596 2.22879 2.24648 2.26083 2.31994 Alpha virt. eigenvalues -- 2.40346 2.44434 2.50617 2.52003 2.59050 Alpha virt. eigenvalues -- 2.69061 2.73576 2.80045 2.90570 4.11517 Alpha virt. eigenvalues -- 4.15837 4.28811 4.29304 4.43768 4.58145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.053192 0.397010 -0.032586 -0.012069 0.004866 -0.054234 2 C 0.397010 4.767360 0.684942 -0.035247 -0.025414 0.367506 3 C -0.032586 0.684942 5.010397 0.367837 0.365479 -0.048520 4 H -0.012069 -0.035247 0.367837 0.576717 -0.044131 0.006123 5 H 0.004866 -0.025414 0.365479 -0.044131 0.571107 -0.008134 6 H -0.054234 0.367506 -0.048520 0.006123 -0.008134 0.606835 7 C 0.377426 -0.040655 -0.002277 0.000127 -0.000075 -0.002997 8 C -0.046822 0.004364 -0.000000 -0.000029 0.000003 -0.000039 9 H 0.004665 -0.000137 0.000000 0.000000 -0.000000 0.000004 10 H -0.004024 0.000024 -0.000002 0.000000 0.000000 0.000000 11 H -0.005966 0.000026 0.000000 0.000000 -0.000000 0.000000 12 C -0.050590 -0.004409 -0.000008 0.000011 0.000006 0.002213 13 H 0.005004 0.000014 -0.000009 0.000000 -0.000000 -0.000059 14 H -0.005642 -0.000335 0.000014 0.000000 -0.000000 0.000245 15 H -0.005622 0.004465 0.000326 0.000001 0.000006 0.002237 16 H -0.048815 -0.000805 0.002310 0.000096 -0.000057 -0.000079 17 H 0.364776 -0.039600 -0.007400 0.007269 0.000075 0.005336 18 H 0.356962 -0.034091 0.001544 0.000156 -0.000220 -0.002383 7 8 9 10 11 12 1 C 0.377426 -0.046822 0.004665 -0.004024 -0.005966 -0.050590 2 C -0.040655 0.004364 -0.000137 0.000024 0.000026 -0.004409 3 C -0.002277 -0.000000 0.000000 -0.000002 0.000000 -0.000008 4 H 0.000127 -0.000029 0.000000 0.000000 0.000000 0.000011 5 H -0.000075 0.000003 -0.000000 0.000000 -0.000000 0.000006 6 H -0.002997 -0.000039 0.000004 0.000000 0.000000 0.002213 7 C 4.865326 0.372655 -0.028075 -0.030305 -0.034263 0.381988 8 C 0.372655 5.111714 0.368954 0.370288 0.371661 -0.053144 9 H -0.028075 0.368954 0.578513 -0.030068 -0.031676 -0.003812 10 H -0.030305 0.370288 -0.030068 0.578797 -0.031642 0.005253 11 H -0.034263 0.371661 -0.031676 -0.031642 0.583502 -0.005468 12 C 0.381988 -0.053144 -0.003812 0.005253 -0.005468 5.111745 13 H -0.029885 -0.004512 0.004418 -0.000018 -0.000239 0.371510 14 H -0.035726 -0.005182 -0.000223 -0.000049 0.004826 0.371248 15 H -0.029053 0.005184 -0.000053 -0.000182 -0.000036 0.369509 16 H 0.376376 -0.044406 -0.003415 -0.003242 0.005753 -0.047215 17 H -0.034570 -0.004355 0.000005 0.005088 -0.000317 0.005474 18 H -0.042157 -0.004586 -0.000093 -0.000239 0.005264 -0.007609 13 14 15 16 17 18 1 C 0.005004 -0.005642 -0.005622 -0.048815 0.364776 0.356962 2 C 0.000014 -0.000335 0.004465 -0.000805 -0.039600 -0.034091 3 C -0.000009 0.000014 0.000326 0.002310 -0.007400 0.001544 4 H 0.000000 0.000000 0.000001 0.000096 0.007269 0.000156 5 H -0.000000 -0.000000 0.000006 -0.000057 0.000075 -0.000220 6 H -0.000059 0.000245 0.002237 -0.000079 0.005336 -0.002383 7 C -0.029885 -0.035726 -0.029053 0.376376 -0.034570 -0.042157 8 C -0.004512 -0.005182 0.005184 -0.044406 -0.004355 -0.004586 9 H 0.004418 -0.000223 -0.000053 -0.003415 0.000005 -0.000093 10 H -0.000018 -0.000049 -0.000182 -0.003242 0.005088 -0.000239 11 H -0.000239 0.004826 -0.000036 0.005753 -0.000317 0.005264 12 C 0.371510 0.371248 0.369509 -0.047215 0.005474 -0.007609 13 H 0.577057 -0.031671 -0.030002 -0.003185 -0.000160 -0.000042 14 H -0.031671 0.585321 -0.031840 0.005885 -0.000016 0.005802 15 H -0.030002 -0.031840 0.572616 -0.003155 -0.000037 0.000038 16 H -0.003185 0.005885 -0.003155 0.631665 -0.003622 0.006834 17 H -0.000160 -0.000016 -0.000037 -0.003622 0.604593 -0.035962 18 H -0.000042 0.005802 0.000038 0.006834 -0.035962 0.616554 Mulliken charges: 1 1 C -0.297532 2 C -0.045018 3 C -0.342047 4 H 0.133138 5 H 0.136492 6 H 0.125944 7 C -0.063861 8 C -0.441748 9 H 0.140991 10 H 0.140320 11 H 0.138575 12 C -0.446702 13 H 0.141777 14 H 0.137343 15 H 0.145598 16 H 0.129077 17 H 0.133425 18 H 0.134227 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029880 2 C 0.080926 3 C -0.072417 7 C 0.065216 8 C -0.021861 12 C -0.021984 Electronic spatial extent (au): = 810.4189 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3089 Y= 0.0410 Z= 0.0025 Tot= 0.3116 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1309 YY= -39.0882 ZZ= -40.5126 XY= 0.1919 XZ= -0.5570 YZ= 0.6090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2203 YY= 0.8224 ZZ= -0.6021 XY= 0.1919 XZ= -0.5570 YZ= 0.6090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0464 YYY= -1.3012 ZZZ= 1.1952 XYY= 3.0330 XXY= 2.2778 XXZ= -4.3202 XZZ= -3.4626 YZZ= 0.1966 YYZ= -0.7363 XYZ= 1.4191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -766.3068 YYYY= -241.7663 ZZZZ= -95.8999 XXXY= 2.9301 XXXZ= -9.5462 YYYX= 0.9555 YYYZ= 1.8185 ZZZX= -0.3588 ZZZY= 0.6280 XXYY= -168.8624 XXZZ= -150.3383 YYZZ= -57.4833 XXYZ= 1.5925 YYXZ= -0.2021 ZZXY= -0.5902 N-N= 2.362616991474D+02 E-N=-1.016961255647D+03 KE= 2.334280023893D+02 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 4-methyl-1-pentene\\0, 1\C\C,1,1.505168301\C,2,1.334033938,1,124.8624602\H,3,1.088669149,2,12 1.6532238,1,-0.62569692,0\H,3,1.086952949,2,121.910983,1,179.6104684,0 \H,2,1.090582032,3,118.6350188,4,179.5950437,0\C,1,1.549575072,2,114.7 393335,3,-113.7366323,0\C,7,1.535358264,1,110.1765587,2,174.2545167,0\ H,8,1.096482583,7,111.1807385,1,-177.6639576,0\H,8,1.096614335,7,111.4 521895,1,-57.33070978,0\H,8,1.098051955,7,110.9441293,1,62.63816552,0\ C,7,1.535671945,1,112.4287846,2,-61.73957523,0\H,12,1.096429098,7,110. 8484681,1,-179.28955,0\H,12,1.098331061,7,110.9085385,1,-59.90232832,0 \H,12,1.09529611,7,112.0109863,1,60.64807281,0\H,7,1.09980528,1,107.21 31269,2,56.82166751,0\H,1,1.098054974,2,109.0210536,3,8.49765931,0\H,1 ,1.101949322,2,109.420189,3,124.629184,0\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-235.8481928\RMSD=3.164e-09\Dipole=-0.0650667,0.0449715,-0.0 936799\Quadrupole=0.6375207,-0.8350659,0.1975453,0.1932338,-0.2740184, 0.116488\PG=C01 [X(C6H12)]\\@ The archive entry for this job was punched. ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 2 minutes 14.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 2 19:39:49 2021.