Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672892/Gau-24538.inp" -scrdir="/scratch/webmo-13362/672892/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24539. 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). 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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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ----------------------------------- C5H10 UW Bootcamp 2-methyl-1-butene ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 3 B8 4 A7 5 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.5067 B2 1.51132 B3 1.52677 B4 1.09212 B5 1.09233 B6 1.09233 B7 1.0977 B8 1.0977 B9 1.33159 B10 1.08235 B11 1.08396 B12 1.0906 B13 1.09521 B14 1.09521 A1 114.59037 A2 116.95567 A3 110.38223 A4 111.5232 A5 111.5232 A6 109.34705 A7 109.34705 A8 121.5772 A9 122.40375 A10 121.05321 A11 111.79339 A12 110.91798 A13 110.91798 D1 180. D2 180. D3 -60.34863 D4 60.34863 D5 57.04417 D6 -57.04417 D7 180. D8 180. D9 0. D10 180. D11 -59.12179 D12 59.12179 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 1.506704 3 6 0 1.374248 0.000000 2.135605 4 6 0 1.437258 0.000000 3.661070 5 1 0 2.475829 0.000000 3.998861 6 1 0 0.951508 0.883100 4.082230 7 1 0 0.951508 -0.883100 4.082230 8 1 0 1.922180 -0.869058 1.749005 9 1 0 1.922180 0.869058 1.749005 10 6 0 -1.134433 0.000000 2.203989 11 1 0 -1.150046 0.000000 3.286227 12 1 0 -2.097053 0.000000 1.705662 13 1 0 -1.012657 0.000000 -0.404899 14 1 0 0.525034 0.878025 -0.391025 15 1 0 0.525034 -0.878025 -0.391025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506704 0.000000 3 C 2.539560 1.511315 0.000000 4 C 3.933083 2.589789 1.526766 0.000000 5 H 4.703257 3.512916 2.164534 1.092123 0.000000 6 H 4.283670 2.884192 2.178973 1.092335 1.763625 7 H 4.283670 2.884192 2.178973 1.092335 1.763625 8 H 2.740266 2.123381 1.097703 2.155552 2.474600 9 H 2.740266 2.123381 1.097703 2.155552 2.474600 10 C 2.478812 1.331595 2.509612 2.955787 4.031818 11 H 3.481651 2.118799 2.774165 2.614317 3.695243 12 H 2.703131 2.106470 3.497825 4.039180 5.115664 13 H 1.090604 2.163261 3.485896 4.747019 5.618063 14 H 1.095212 2.155913 2.806412 4.245298 4.883404 15 H 1.095212 2.155913 2.806412 4.245298 4.883404 6 7 8 9 10 6 H 0.000000 7 H 1.766200 0.000000 8 H 3.075094 2.527121 0.000000 9 H 2.527121 3.075094 1.738116 0.000000 10 C 2.942584 2.942584 3.210164 3.210164 0.000000 11 H 2.414542 2.414542 3.543570 3.543570 1.082351 12 H 3.965055 3.965055 4.112345 4.112345 1.083960 13 H 4.977160 4.977160 3.742704 3.742704 2.611728 14 H 4.493541 4.826328 3.095811 2.555743 3.202945 15 H 4.826328 4.493541 2.555743 3.095811 3.202945 11 12 13 14 15 11 H 0.000000 12 H 1.842555 0.000000 13 H 3.693682 2.372843 0.000000 14 H 4.135094 3.470211 1.770766 0.000000 15 H 4.135094 3.470211 1.770766 1.756050 0.000000 Stoichiometry C5H10 Framework group CS[SG(C5H4),X(H6)] Deg. of freedom 24 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 1.025012 1.658331 -0.000000 2 6 0 0.000000 0.554018 -0.000000 3 6 0 0.579390 -0.841826 0.000000 4 6 0 -0.412203 -2.002756 0.000000 5 1 0 0.119200 -2.956875 0.000000 6 1 0 -1.054741 -1.980981 0.883100 7 1 0 -1.054741 -1.980981 -0.883100 8 1 0 1.243992 -0.931233 -0.869058 9 1 0 1.243992 -0.931233 0.869058 10 6 0 -1.305827 0.814710 0.000000 11 1 0 -2.053518 0.032124 0.000000 12 1 0 -1.672351 1.834822 -0.000000 13 1 0 0.558255 2.644006 -0.000000 14 1 0 1.675841 1.587745 0.878025 15 1 0 1.675841 1.587745 -0.878025 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6126492 3.5236052 2.6211384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 143 symmetry adapted cartesian basis functions of A' symmetry. There are 62 symmetry adapted cartesian basis functions of A" symmetry. There are 133 symmetry adapted basis functions of A' symmetry. There are 62 symmetry adapted basis functions of A" symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 175.4825945011 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 195 RedAO= T EigKep= 1.55D-05 NBF= 133 62 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 133 62 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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") 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') (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=275669434. 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. SCF Done: E(RB3LYP) = -196.603070130 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.85660720D+02 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=275675704. 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= 1.17D-13 3.33D-08 XBig12= 5.58D+00 7.73D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.17D-13 3.33D-08 XBig12= 1.19D-02 5.07D-02. 3 vectors produced by pass 2 Test12= 1.17D-13 3.33D-08 XBig12= 3.56D-05 3.99D-03. 3 vectors produced by pass 3 Test12= 1.17D-13 3.33D-08 XBig12= 1.41D-07 1.50D-04. 3 vectors produced by pass 4 Test12= 1.17D-13 3.33D-08 XBig12= 2.41D-10 4.27D-06. 3 vectors produced by pass 5 Test12= 1.17D-13 3.33D-08 XBig12= 2.88D-13 1.28D-07. InvSVY: IOpt=1 It= 1 EMax= 2.31D-17 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 156.3821 Anisotropy = 45.0871 XX= 158.7974 YX= 22.0098 ZX= -0.0000 XY= 16.3554 YY= 173.1284 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 137.2205 Eigenvalues: 137.2205 145.4857 186.4402 2 C Isotropic = 24.9239 Anisotropy = 193.8692 XX= 9.7609 YX= -29.7133 ZX= -0.0000 XY= -26.9158 YY= -89.1592 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 154.1701 Eigenvalues: -96.6905 17.2922 154.1701 3 C Isotropic = 149.5655 Anisotropy = 30.2509 XX= 137.1376 YX= -7.0053 ZX= -0.0000 XY= 2.8070 YY= 169.5975 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 141.9613 Eigenvalues: 137.0024 141.9613 169.7327 4 C Isotropic = 171.4527 Anisotropy = 15.3026 XX= 171.5844 YX= 7.2947 ZX= 0.0000 XY= 7.1233 YY= 176.4935 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 166.2801 Eigenvalues: 166.2801 166.4236 181.6544 5 H Isotropic = 30.8532 Anisotropy = 9.3970 XX= 29.1841 YX= -1.4285 ZX= 0.0000 XY= -2.0643 YY= 36.7335 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.6421 Eigenvalues: 26.6421 28.7997 37.1179 6 H Isotropic = 30.8560 Anisotropy = 8.0009 XX= 30.9719 YX= 0.8894 ZX= -3.9954 XY= 1.9032 YY= 29.7728 ZY= -1.5720 XZ= -4.0299 YZ= -1.8452 ZZ= 31.8232 Eigenvalues: 27.3564 29.0216 36.1899 7 H Isotropic = 30.8560 Anisotropy = 8.0009 XX= 30.9719 YX= 0.8894 ZX= 3.9954 XY= 1.9032 YY= 29.7728 ZY= 1.5720 XZ= 4.0299 YZ= 1.8452 ZZ= 31.8232 Eigenvalues: 27.3564 29.0216 36.1899 8 H Isotropic = 29.8689 Anisotropy = 6.3440 XX= 30.4161 YX= 1.1538 ZX= -3.7012 XY= 0.5522 YY= 29.8937 ZY= 0.6089 XZ= -4.7079 YZ= 1.2941 ZZ= 29.2969 Eigenvalues: 25.2623 30.2462 34.0982 9 H Isotropic = 29.8689 Anisotropy = 6.3440 XX= 30.4161 YX= 1.1538 ZX= 3.7012 XY= 0.5522 YY= 29.8937 ZY= -0.6089 XZ= 4.7079 YZ= -1.2941 ZZ= 29.2969 Eigenvalues: 25.2623 30.2462 34.0982 10 C Isotropic = 73.1679 Anisotropy = 122.3589 XX= 87.1714 YX= -15.8347 ZX= 0.0000 XY= -25.5781 YY= -22.4082 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 154.7405 Eigenvalues: -26.1904 90.9536 154.7405 11 H Isotropic = 27.1564 Anisotropy = 6.2316 XX= 30.3027 YX= -0.6733 ZX= 0.0000 XY= -3.8964 YY= 26.1327 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.0339 Eigenvalues: 25.0339 25.1245 31.3109 12 H Isotropic = 26.9838 Anisotropy = 4.7484 XX= 29.8778 YX= -2.3697 ZX= 0.0000 XY= 0.0989 YY= 25.4043 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 25.6694 Eigenvalues: 25.1326 25.6694 30.1494 13 H Isotropic = 30.0274 Anisotropy = 6.5381 XX= 29.3013 YX= 1.0343 ZX= 0.0000 XY= -1.8979 YY= 34.3495 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 26.4314 Eigenvalues: 26.4314 29.2647 34.3861 14 H Isotropic = 30.1551 Anisotropy = 6.9771 XX= 30.7388 YX= 0.8528 ZX= 3.4833 XY= 2.0095 YY= 29.2395 ZY= 1.1336 XZ= 3.7887 YZ= 0.9616 ZZ= 30.4871 Eigenvalues: 26.9438 28.7151 34.8065 15 H Isotropic = 30.1551 Anisotropy = 6.9771 XX= 30.7388 YX= 0.8528 ZX= -3.4833 XY= 2.0095 YY= 29.2395 ZY= -1.1336 XZ= -3.7887 YZ= -0.9616 ZZ= 30.4871 Eigenvalues: 26.9438 28.7151 34.8065 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") 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') (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 -- -10.17847 -10.17186 -10.16346 -10.15903 -10.15070 Alpha occ. eigenvalues -- -0.81730 -0.74055 -0.68491 -0.63324 -0.51990 Alpha occ. eigenvalues -- -0.46797 -0.45611 -0.43530 -0.40961 -0.39742 Alpha occ. eigenvalues -- -0.37110 -0.35105 -0.35103 -0.33288 -0.25094 Alpha virt. eigenvalues -- 0.00376 0.00463 0.01990 0.02786 0.04504 Alpha virt. eigenvalues -- 0.05218 0.05304 0.06340 0.06821 0.08021 Alpha virt. eigenvalues -- 0.08489 0.09248 0.10835 0.11139 0.12716 Alpha virt. eigenvalues -- 0.13365 0.14274 0.15053 0.16301 0.16375 Alpha virt. eigenvalues -- 0.18181 0.18555 0.20087 0.20628 0.21542 Alpha virt. eigenvalues -- 0.21742 0.22159 0.22881 0.24472 0.25810 Alpha virt. eigenvalues -- 0.26326 0.28234 0.29473 0.32497 0.37264 Alpha virt. eigenvalues -- 0.38825 0.42878 0.42997 0.45189 0.46982 Alpha virt. eigenvalues -- 0.48490 0.49677 0.50602 0.52975 0.55053 Alpha virt. eigenvalues -- 0.55843 0.56166 0.58132 0.59281 0.60252 Alpha virt. eigenvalues -- 0.60592 0.61180 0.63956 0.64754 0.66488 Alpha virt. eigenvalues -- 0.67671 0.67982 0.68849 0.68966 0.72236 Alpha virt. eigenvalues -- 0.73589 0.75964 0.76098 0.80006 0.82464 Alpha virt. eigenvalues -- 0.84773 0.89348 0.91476 0.92659 0.93355 Alpha virt. eigenvalues -- 1.01445 1.02563 1.04984 1.09408 1.09530 Alpha virt. eigenvalues -- 1.12003 1.17791 1.19126 1.19602 1.22504 Alpha virt. eigenvalues -- 1.26265 1.27125 1.30419 1.33984 1.34428 Alpha virt. eigenvalues -- 1.36114 1.42281 1.46714 1.47212 1.49868 Alpha virt. eigenvalues -- 1.60261 1.67128 1.68658 1.71652 1.74738 Alpha virt. eigenvalues -- 1.76586 1.78263 1.85160 1.88318 1.89078 Alpha virt. eigenvalues -- 1.96720 2.00000 2.04757 2.12205 2.16351 Alpha virt. eigenvalues -- 2.17775 2.17862 2.18012 2.26832 2.30591 Alpha virt. eigenvalues -- 2.32887 2.35144 2.36311 2.36828 2.37965 Alpha virt. eigenvalues -- 2.39853 2.44737 2.46101 2.48251 2.52711 Alpha virt. eigenvalues -- 2.63455 2.64617 2.70461 2.71635 2.76408 Alpha virt. eigenvalues -- 2.80253 2.82463 2.83789 2.85230 2.88201 Alpha virt. eigenvalues -- 2.93832 2.96608 3.01734 3.14646 3.15189 Alpha virt. eigenvalues -- 3.18807 3.20639 3.23338 3.24500 3.24541 Alpha virt. eigenvalues -- 3.31497 3.32661 3.37719 3.38913 3.43772 Alpha virt. eigenvalues -- 3.46562 3.47792 3.53222 3.53448 3.57211 Alpha virt. eigenvalues -- 3.57848 3.60136 3.63207 3.65253 3.67201 Alpha virt. eigenvalues -- 3.75824 3.79109 3.85740 3.94605 3.99278 Alpha virt. eigenvalues -- 4.10085 4.19933 4.22070 4.23685 4.25499 Alpha virt. eigenvalues -- 4.25573 4.32967 4.47110 4.64568 4.92515 Alpha virt. eigenvalues -- 23.75641 23.94552 23.98671 24.13918 24.20461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248209 0.193549 -0.079415 -0.062741 0.000705 0.000893 2 C 0.193549 4.655665 0.191282 0.073909 0.017711 -0.006051 3 C -0.079415 0.191282 5.371630 0.029045 -0.026214 -0.061693 4 C -0.062741 0.073909 0.029045 5.258237 0.384924 0.439213 5 H 0.000705 0.017711 -0.026214 0.384924 0.573812 -0.028267 6 H 0.000893 -0.006051 -0.061693 0.439213 -0.028267 0.569381 7 H 0.000893 -0.006051 -0.061693 0.439213 -0.028267 -0.037403 8 H -0.008932 -0.058805 0.413565 -0.032768 -0.005732 0.008753 9 H -0.008932 -0.058805 0.413565 -0.032768 -0.005732 -0.007961 10 C -0.026845 0.550151 0.052232 -0.056026 0.000432 0.002162 11 H 0.014331 -0.022329 -0.029535 0.005506 0.000167 -0.000790 12 H -0.022296 -0.016409 0.017271 0.002243 -0.000001 -0.000017 13 H 0.420382 -0.051043 0.019284 -0.000306 0.000015 -0.000008 14 H 0.402178 -0.034146 -0.018275 0.000638 -0.000017 -0.000001 15 H 0.402178 -0.034146 -0.018275 0.000638 -0.000017 0.000027 7 8 9 10 11 12 1 C 0.000893 -0.008932 -0.008932 -0.026845 0.014331 -0.022296 2 C -0.006051 -0.058805 -0.058805 0.550151 -0.022329 -0.016409 3 C -0.061693 0.413565 0.413565 0.052232 -0.029535 0.017271 4 C 0.439213 -0.032768 -0.032768 -0.056026 0.005506 0.002243 5 H -0.028267 -0.005732 -0.005732 0.000432 0.000167 -0.000001 6 H -0.037403 0.008753 -0.007961 0.002162 -0.000790 -0.000017 7 H 0.569381 -0.007961 0.008753 0.002162 -0.000790 -0.000017 8 H -0.007961 0.623754 -0.050480 0.006053 0.000137 -0.000316 9 H 0.008753 -0.050480 0.623754 0.006053 0.000137 -0.000316 10 C 0.002162 0.006053 0.006053 5.255918 0.400144 0.384052 11 H -0.000790 0.000137 0.000137 0.400144 0.587310 -0.041412 12 H -0.000017 -0.000316 -0.000316 0.384052 -0.041412 0.589929 13 H -0.000008 -0.000088 -0.000088 -0.018355 0.000202 0.004214 14 H 0.000027 -0.001138 0.004988 0.005990 -0.000425 0.000429 15 H -0.000001 0.004988 -0.001138 0.005990 -0.000425 0.000429 13 14 15 1 C 0.420382 0.402178 0.402178 2 C -0.051043 -0.034146 -0.034146 3 C 0.019284 -0.018275 -0.018275 4 C -0.000306 0.000638 0.000638 5 H 0.000015 -0.000017 -0.000017 6 H -0.000008 -0.000001 0.000027 7 H -0.000008 0.000027 -0.000001 8 H -0.000088 -0.001138 0.004988 9 H -0.000088 0.004988 -0.001138 10 C -0.018355 0.005990 0.005990 11 H 0.000202 -0.000425 -0.000425 12 H 0.004214 0.000429 0.000429 13 H 0.568814 -0.027217 -0.027217 14 H -0.027217 0.588917 -0.042512 15 H -0.027217 -0.042512 0.588917 Mulliken charges: 1 1 C -0.474159 2 C 0.605516 3 C -0.212773 4 C -0.448956 5 H 0.116481 6 H 0.121763 7 H 0.121763 8 H 0.108972 9 H 0.108972 10 C -0.570114 11 H 0.087771 12 H 0.082217 13 H 0.111419 14 H 0.120564 15 H 0.120564 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.121611 2 C 0.605516 3 C 0.005171 4 C -0.088949 10 C -0.400126 Electronic spatial extent (au): = 528.3311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5836 Y= -0.1882 Z= 0.0000 Tot= 0.6132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3619 YY= -33.0532 ZZ= -35.0362 XY= 0.0784 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4552 YY= 0.7639 ZZ= -1.2191 XY= 0.0784 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5203 YYY= 2.4969 ZZZ= 0.0000 XYY= -0.0526 XXY= -0.3483 XXZ= -0.0000 XZZ= 2.9751 YZZ= -1.8437 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.9241 YYYY= -456.7984 ZZZZ= -62.1747 XXXY= -27.5420 XXXZ= 0.0000 YYYX= -37.2273 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.5204 XXZZ= -47.9092 YYZZ= -89.9441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.2774 N-N= 1.754825945011D+02 E-N=-8.057122397269D+02 KE= 1.956148939490D+02 Symmetry A' KE= 1.875513456117D+02 Symmetry A" KE= 8.063548337223D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C5H10\BESSELMAN\25-Dec-20 21\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C5H10 UW Bootcamp 2-methyl-1-butene\\0,1\C\C,1,1.506703953\C,2,1.511315071,1,114.5903742 \C,3,1.526766237,2,116.9556743,1,180.,0\H,4,1.092122802,3,110.3822272, 2,180.,0\H,4,1.092334583,3,111.523203,2,-60.34862862,0\H,4,1.092334583 ,3,111.523203,2,60.34862862,0\H,3,1.097702709,4,109.3470475,5,57.04417 432,0\H,3,1.097702709,4,109.3470475,5,-57.04417432,0\C,2,1.33159471,1, 121.5771994,3,180.,0\H,10,1.082350534,2,122.4037486,1,180.,0\H,10,1.08 3959563,2,121.05321,1,0.,0\H,1,1.0906041,2,111.793393,3,180.,0\H,1,1.0 95211702,2,110.9179821,3,-59.12178774,0\H,1,1.095211702,2,110.9179821, 3,59.12178774,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-196.6030701\R MSD=7.951e-09\Dipole=0.218646,0.,-0.1019264\Quadrupole=0.386495,-0.906 3877,0.5198927,0.,0.110119,0.\PG=CS [SG(C5H4),X(H6)]\\@ The archive entry for this job was punched. SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 4 minutes 13.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:04:04 2021.