Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672888/Gau-7959.inp" -scrdir="/scratch/webmo-13362/672888/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7960. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; --------------------------- C10H16 UW-Bootcamp limonene --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 C 10 B10 5 A9 6 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 C 10 B14 5 A13 6 D12 0 H 15 B15 10 A14 5 D13 0 H 15 B16 10 A15 5 D14 0 H 4 B17 3 A16 2 D15 0 H 4 B18 3 A17 2 D16 0 H 3 B19 2 A18 1 D17 0 C 2 B20 1 A19 6 D18 0 H 21 B21 2 A20 1 D19 0 H 21 B22 2 A21 1 D20 0 H 21 B23 2 A22 1 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.51066 B2 1.33321 B3 1.50587 B4 1.54562 B5 1.53173 B6 1.09287 B7 1.09524 B8 1.09977 B9 1.51813 B10 1.5085 B11 1.09519 B12 1.0906 B13 1.09401 B14 1.3323 B15 1.08222 B16 1.08418 B17 1.09833 B18 1.09422 B19 1.08741 B20 1.50343 B21 1.09552 B22 1.09584 B23 1.0912 B24 1.09879 B25 1.09614 A1 121.17622 A2 124.68551 A3 112.7968 A4 113.26455 A5 109.91513 A6 109.04917 A7 107.18102 A8 115.36196 A9 115.64324 A10 110.82928 A11 111.39887 A12 111.64919 A13 123.52985 A14 122.6155 A15 120.99147 A16 109.91022 A17 108.94547 A18 118.9993 A19 116.3111 A20 111.08954 A21 110.96008 A22 111.78381 A23 108.98894 A24 109.17186 D1 -1.64767 D2 -14.04867 D3 -14.50821 D4 168.53798 D5 -74.59044 D6 54.11965 D7 172.74141 D8 -166.80779 D9 56.67055 D10 177.23265 D11 -62.09078 D12 13.08714 D13 -0.26763 D14 179.68487 D15 108.02567 D16 -136.66447 D17 178.80834 D18 165.75541 D19 -60.85021 D20 57.44075 D21 178.15164 D22 108.47591 D23 -137.07001 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 1.510656 3 6 0 1.140669 0.000000 2.200823 4 6 0 2.514606 -0.035604 1.585449 5 6 0 2.490428 -0.418123 0.088106 6 6 0 1.362311 0.352526 -0.604997 7 1 0 1.359484 0.140882 -1.677176 8 1 0 1.535396 1.428234 -0.493467 9 1 0 2.231416 -1.485894 0.040495 10 6 0 3.861993 -0.273749 -0.546474 11 6 0 4.906310 -1.254546 -0.074242 12 1 0 4.569590 -2.285468 -0.226762 13 1 0 5.847989 -1.120827 -0.607888 14 1 0 5.108131 -1.145385 0.995440 15 6 0 4.155133 0.646633 -1.464080 16 1 0 3.427293 1.360172 -1.827837 17 1 0 5.151105 0.716127 -1.886750 18 1 0 3.001202 0.942367 1.699992 19 1 0 3.136096 -0.741646 2.144539 20 1 0 1.099470 0.019779 3.287275 21 6 0 -1.347662 -0.006201 2.177044 22 1 0 -1.925806 0.883838 1.905470 23 1 0 -1.939182 -0.871426 1.857126 24 1 0 -1.261613 -0.038488 3.264371 25 1 0 -0.329263 -0.985440 -0.357530 26 1 0 -0.758067 0.705179 -0.359976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510656 0.000000 3 C 2.478860 1.333213 0.000000 4 C 2.972904 2.515970 1.505874 0.000000 5 C 2.526821 2.898397 2.541702 1.545620 0.000000 6 C 1.531726 2.540896 2.836552 2.505291 1.531973 7 H 2.163554 3.468475 3.886722 3.465570 2.169733 8 H 2.154253 2.900656 3.074876 2.724622 2.158552 9 H 2.681182 3.057527 2.839828 2.137854 1.099768 10 C 3.910059 4.384257 3.876620 2.533231 1.518132 11 C 5.064708 5.306379 4.574915 3.156048 2.561727 12 H 5.114288 5.396586 4.782680 3.545272 2.812301 13 H 5.985378 6.320083 5.594995 4.135199 3.500202 14 H 5.328772 5.260262 4.301815 2.882030 2.864356 15 C 4.452728 5.150953 4.789221 3.529362 2.512812 16 H 4.115507 4.974127 4.827921 3.798909 2.776848 17 H 5.532318 6.212012 5.771021 4.424069 3.502253 18 H 3.575646 3.151368 2.144870 1.098327 2.170253 19 H 3.870941 3.284348 2.129538 1.094224 2.179557 20 H 3.466324 2.089402 1.087413 2.214022 3.515851 21 C 2.560420 1.503431 2.488453 3.907425 4.389109 22 H 2.849687 2.155407 3.204946 4.545883 4.949853 23 H 2.822894 2.154032 3.219161 4.539674 4.791280 24 H 3.499896 2.160710 2.627466 4.132629 4.930578 25 H 1.098788 2.137668 3.110782 3.572807 2.910515 26 H 1.096142 2.138039 3.264992 3.878638 3.466311 6 7 8 9 10 6 C 0.000000 7 H 1.092872 0.000000 8 H 1.095238 1.757665 0.000000 9 H 2.133492 2.521321 3.043304 0.000000 10 C 2.577607 2.777221 2.883160 2.114854 0.000000 11 C 3.927379 4.134802 4.328524 2.687330 1.508497 12 H 4.169978 4.277342 4.803025 2.485519 2.156368 13 H 4.721449 4.783509 5.010914 3.692326 2.159975 14 H 4.340081 4.780138 4.648096 3.050141 2.165666 15 C 2.936729 2.849008 2.901036 3.242237 1.332304 16 H 2.602853 2.405245 2.316128 3.608445 2.121450 17 H 4.016225 3.840732 3.939757 4.133733 2.106657 18 H 2.889092 3.839646 2.682521 3.040222 2.695646 19 H 3.450141 4.305892 3.772227 2.408184 2.826200 20 H 3.915302 4.972731 4.058052 3.753656 4.734483 21 C 3.900306 4.712249 4.183451 4.423136 5.884695 22 H 4.170905 4.917364 4.246314 5.135782 6.391452 23 H 4.296506 4.939358 4.783976 4.590382 6.307785 24 H 4.691469 5.596536 4.908756 4.968865 6.389776 25 H 2.170902 2.421143 3.053074 2.639309 4.255447 26 H 2.163424 2.556848 2.408444 3.728027 4.726313 11 12 13 14 15 11 C 0.000000 12 H 1.095191 0.000000 13 H 1.090604 1.770861 0.000000 14 H 1.094014 1.756017 1.765970 0.000000 15 C 2.471921 3.209353 2.592825 3.188851 0.000000 16 H 3.478410 4.142340 3.674697 4.132060 1.082224 17 H 2.688617 3.478978 2.344255 3.431339 1.084178 18 H 3.406430 4.073222 4.205624 3.048647 3.380882 19 H 2.884391 3.171965 3.882524 2.317835 3.998485 20 H 5.236003 5.450170 6.246736 4.762298 5.683783 21 C 6.763048 6.781388 7.795872 6.661171 6.630590 22 H 7.427634 7.535323 8.412344 7.377139 6.956145 23 H 7.123042 6.978984 8.171813 7.105082 7.104617 24 H 7.118174 7.158203 8.167759 6.851782 7.222796 25 H 5.250132 5.070102 6.183805 5.605477 4.898767 26 H 6.000611 6.111109 6.858260 6.298732 5.036071 16 17 18 19 20 16 H 0.000000 17 H 1.841139 0.000000 18 H 3.577945 4.187838 0.000000 19 H 4.503576 4.736734 1.746916 0.000000 20 H 5.777524 6.608418 2.643335 2.456310 0.000000 21 C 6.380145 7.698711 4.476604 4.543789 2.687330 22 H 6.543710 8.030675 4.931639 5.321861 3.436318 23 H 6.881718 8.173684 5.265162 5.085066 3.474620 24 H 7.062059 8.259930 4.645531 4.592200 2.361914 25 H 4.666414 5.938711 4.363695 4.281179 4.041825 26 H 4.483400 6.103235 4.293231 4.850815 4.150020 21 22 23 24 25 21 C 0.000000 22 H 1.095524 0.000000 23 H 1.095837 1.755981 0.000000 24 H 1.091204 1.771567 1.770092 0.000000 25 H 2.901743 3.341305 2.740354 3.858000 0.000000 26 H 2.700029 2.554951 2.965849 3.733965 1.744154 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 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 1.520906 1.179769 0.414684 2 6 0 2.161794 -0.123085 -0.002348 3 6 0 1.424688 -1.151261 -0.423045 4 6 0 -0.079369 -1.153943 -0.496946 5 6 0 -0.719267 0.018516 0.280750 6 6 0 0.058626 1.302519 -0.024469 7 1 0 -0.408344 2.157414 0.470973 8 1 0 0.024154 1.500847 -1.101049 9 1 0 -0.579545 -0.199666 1.349564 10 6 0 -2.216867 0.093566 0.043501 11 6 0 -3.027352 -1.038512 0.624084 12 1 0 -2.859424 -1.124383 1.702912 13 1 0 -4.094727 -0.890916 0.455728 14 1 0 -2.748210 -2.001100 0.185482 15 6 0 -2.807097 1.081884 -0.627237 16 1 0 -2.254845 1.910794 -1.050479 17 1 0 -3.880860 1.091657 -0.776831 18 1 0 -0.402398 -1.109937 -1.545773 19 1 0 -0.452210 -2.108440 -0.113214 20 1 0 1.924178 -2.066003 -0.733245 21 6 0 3.660875 -0.188371 0.091453 22 1 0 4.129298 0.563322 -0.553303 23 1 0 3.999318 0.022325 1.112199 24 1 0 4.042239 -1.169600 -0.195737 25 1 0 1.598277 1.283107 1.505862 26 1 0 2.101476 2.014092 0.004354 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0680165 0.7367154 0.6434385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 366 symmetry adapted basis functions of A symmetry. 366 basis functions, 548 primitive gaussians, 386 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1273273974 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 366 RedAO= T EigKep= 3.13D-06 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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. 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) = -390.792259939 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 366 NBasis= 366 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 366 NOA= 38 NOB= 38 NVA= 328 NVB= 328 **** Warning!!: The largest alpha MO coefficient is 0.13206103D+03 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= 26 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= 4.15D-13 3.33D-08 XBig12= 3.89D+01 1.24D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.15D-13 3.33D-08 XBig12= 1.24D-01 1.28D-01. 3 vectors produced by pass 2 Test12= 4.15D-13 3.33D-08 XBig12= 4.63D-04 6.46D-03. 3 vectors produced by pass 3 Test12= 4.15D-13 3.33D-08 XBig12= 1.07D-06 2.39D-04. 3 vectors produced by pass 4 Test12= 4.15D-13 3.33D-08 XBig12= 1.95D-09 1.13D-05. 3 vectors produced by pass 5 Test12= 4.15D-13 3.33D-08 XBig12= 6.93D-12 5.61D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 148.4021 Anisotropy = 22.9119 XX= 155.0109 YX= -6.3974 ZX= -1.9154 XY= -16.7136 YY= 148.1879 ZY= -3.5046 XZ= -2.8544 YZ= -0.2656 ZZ= 142.0074 Eigenvalues: 137.5877 143.9418 163.6766 2 C Isotropic = 39.4597 Anisotropy = 175.0570 XX= -45.6599 YX= 50.9837 ZX= 3.9141 XY= 49.3371 YY= 22.7012 ZY= -42.5174 XZ= 0.6038 YZ= -43.2437 ZZ= 141.3378 Eigenvalues: -74.5486 36.7634 156.1643 3 C Isotropic = 55.1539 Anisotropy = 122.2287 XX= 5.3265 YX= 58.4823 ZX= 16.3981 XY= 55.8342 YY= 36.5675 ZY= -32.4945 XZ= 14.0893 YZ= -39.0808 ZZ= 123.5676 Eigenvalues: -45.2092 74.0311 136.6397 4 C Isotropic = 145.9697 Anisotropy = 21.0849 XX= 149.6149 YX= -13.7004 ZX= -4.1191 XY= -12.4258 YY= 138.0301 ZY= 1.1663 XZ= -2.2465 YZ= 4.8859 ZZ= 150.2642 Eigenvalues: 129.5009 148.3820 160.0263 5 C Isotropic = 137.7224 Anisotropy = 22.4205 XX= 147.0845 YX= 11.2863 ZX= 1.2681 XY= 2.7239 YY= 123.5353 ZY= -0.8958 XZ= 11.1068 YZ= 1.6812 ZZ= 142.5475 Eigenvalues: 121.5282 138.9697 152.6695 6 C Isotropic = 152.4801 Anisotropy = 8.7659 XX= 154.4086 YX= 4.8265 ZX= 3.0380 XY= 2.1056 YY= 155.0646 ZY= -1.9342 XZ= -3.7474 YZ= 5.3722 ZZ= 147.9670 Eigenvalues: 147.3527 151.7635 158.3240 7 H Isotropic = 30.1147 Anisotropy = 7.2367 XX= 30.9291 YX= -1.7144 ZX= -0.1899 XY= -1.9858 YY= 33.0310 ZY= 2.5378 XZ= 0.4231 YZ= 3.5761 ZZ= 26.3840 Eigenvalues: 25.0819 30.3231 34.9392 8 H Isotropic = 30.3031 Anisotropy = 6.5218 XX= 30.4250 YX= 0.6365 ZX= 1.1038 XY= -0.2276 YY= 28.6793 ZY= -3.5667 XZ= 1.0967 YZ= -4.3524 ZZ= 31.8050 Eigenvalues: 25.8475 30.4108 34.6510 9 H Isotropic = 29.9017 Anisotropy = 5.7452 XX= 29.3997 YX= 1.2828 ZX= -1.0044 XY= 2.6606 YY= 27.3683 ZY= -0.9115 XZ= -1.1171 YZ= -1.5432 ZZ= 32.9371 Eigenvalues: 26.1269 29.8463 33.7318 10 C Isotropic = 20.2849 Anisotropy = 196.6669 XX= -65.0677 YX= -61.4339 ZX= 5.5907 XY= -57.8064 YY= 21.6540 ZY= 72.1059 XZ= 6.4115 YZ= 77.1002 ZZ= 104.2683 Eigenvalues: -103.8680 13.3265 151.3962 11 C Isotropic = 157.7757 Anisotropy = 40.9500 XX= 162.6152 YX= 16.1955 ZX= -5.7694 XY= 19.3970 YY= 159.0313 ZY= -15.9376 XZ= -4.3215 YZ= -15.3264 ZZ= 151.6805 Eigenvalues: 136.4687 151.7827 185.0756 12 H Isotropic = 30.3122 Anisotropy = 7.3105 XX= 29.3021 YX= 1.5260 ZX= -1.7943 XY= 0.6244 YY= 27.6050 ZY= -2.2988 XZ= -0.8587 YZ= -2.2489 ZZ= 34.0294 Eigenvalues: 26.7115 29.0392 35.1858 13 H Isotropic = 30.1194 Anisotropy = 7.1241 XX= 34.7413 YX= -0.2707 ZX= 0.6473 XY= 2.0694 YY= 28.4725 ZY= -1.0934 XZ= -0.4601 YZ= -1.4880 ZZ= 27.1443 Eigenvalues: 26.3204 29.1689 34.8688 14 H Isotropic = 29.8290 Anisotropy = 6.2524 XX= 30.0371 YX= 1.5334 ZX= -1.2439 XY= 0.4740 YY= 33.5462 ZY= 1.3379 XZ= -0.9234 YZ= 1.6883 ZZ= 25.9038 Eigenvalues: 25.2803 30.2095 33.9973 15 C Isotropic = 72.9028 Anisotropy = 119.5374 XX= -3.5557 YX= -50.3857 ZX= 9.1900 XY= -40.0018 YY= 85.0254 ZY= 34.4867 XZ= 10.5202 YZ= 27.8862 ZZ= 137.2387 Eigenvalues: -25.3820 91.4960 152.5944 16 H Isotropic = 27.1292 Anisotropy = 7.4172 XX= 27.9131 YX= -4.2558 ZX= 3.1222 XY= -1.4329 YY= 27.5910 ZY= -1.7776 XZ= 1.4689 YZ= -2.1552 ZZ= 25.8834 Eigenvalues: 24.3775 24.9360 32.0740 17 H Isotropic = 27.0050 Anisotropy = 4.9629 XX= 26.7106 YX= -0.9132 ZX= 0.5195 XY= -2.8214 YY= 27.8725 ZY= -1.6641 XZ= 2.1570 YZ= -1.4151 ZZ= 26.4320 Eigenvalues: 25.2037 25.4977 30.3136 18 H Isotropic = 30.2544 Anisotropy = 6.1296 XX= 30.3681 YX= 0.1148 ZX= 1.5224 XY= -0.0956 YY= 27.5616 ZY= 2.2715 XZ= 1.3307 YZ= 2.9159 ZZ= 32.8336 Eigenvalues: 26.4234 29.9992 34.3408 19 H Isotropic = 29.4746 Anisotropy = 6.5198 XX= 30.3237 YX= 0.8276 ZX= -1.4721 XY= 1.0036 YY= 33.4032 ZY= -0.7051 XZ= -2.1040 YZ= -0.7776 ZZ= 24.6968 Eigenvalues: 24.1537 30.4489 33.8211 20 H Isotropic = 26.1933 Anisotropy = 4.4759 XX= 28.4516 YX= 2.1205 ZX= 0.9620 XY= 0.4340 YY= 26.3034 ZY= 0.8066 XZ= 0.1494 YZ= 0.7483 ZZ= 23.8247 Eigenvalues: 23.5933 25.8093 29.1772 21 C Isotropic = 157.6040 Anisotropy = 43.6219 XX= 185.4374 YX= -8.7447 ZX= 0.0848 XY= -4.8397 YY= 149.3165 ZY= 2.5858 XZ= 1.7692 YZ= -1.2281 ZZ= 138.0581 Eigenvalues: 137.9764 148.1503 186.6853 22 H Isotropic = 30.2729 Anisotropy = 7.9085 XX= 32.5393 YX= 2.8367 ZX= -2.4810 XY= 1.7704 YY= 29.5532 ZY= -2.0511 XZ= -3.0066 YZ= -2.2845 ZZ= 28.7262 Eigenvalues: 26.7946 28.4789 35.5453 23 H Isotropic = 30.2034 Anisotropy = 7.5890 XX= 31.6697 YX= 0.3399 ZX= 3.7913 XY= -0.7230 YY= 27.2305 ZY= 0.6142 XZ= 3.3084 YZ= 0.9725 ZZ= 31.7101 Eigenvalues: 26.8377 28.5099 35.2628 24 H Isotropic = 30.1880 Anisotropy = 6.9411 XX= 32.1402 YX= -3.9707 ZX= -0.8807 XY= -1.4710 YY= 31.6787 ZY= 1.5214 XZ= 0.0666 YZ= 1.0910 ZZ= 26.7452 Eigenvalues: 26.4052 29.3434 34.8155 25 H Isotropic = 29.7814 Anisotropy = 7.0788 XX= 29.2963 YX= -0.4862 ZX= 1.8594 XY= 0.5515 YY= 27.2881 ZY= 2.2650 XZ= 1.7610 YZ= 3.3742 ZZ= 32.7597 Eigenvalues: 25.9432 28.9003 34.5006 26 H Isotropic = 29.9072 Anisotropy = 7.3729 XX= 32.4160 YX= 2.3501 ZX= -0.4873 XY= 2.6487 YY= 31.5844 ZY= -1.4207 XZ= -0.4565 YZ= -2.4100 ZZ= 25.7213 Eigenvalues: 25.1403 29.7588 34.8225 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17759 -10.17553 -10.17016 -10.16858 -10.16781 Alpha occ. eigenvalues -- -10.16310 -10.16303 -10.16197 -10.15756 -10.15118 Alpha occ. eigenvalues -- -0.84823 -0.80551 -0.75277 -0.74336 -0.68724 Alpha occ. eigenvalues -- -0.67846 -0.62127 -0.60345 -0.52822 -0.51035 Alpha occ. eigenvalues -- -0.48006 -0.45066 -0.44697 -0.43687 -0.42815 Alpha occ. eigenvalues -- -0.41521 -0.41230 -0.40588 -0.38901 -0.37226 Alpha occ. eigenvalues -- -0.36825 -0.36439 -0.35325 -0.32936 -0.31508 Alpha occ. eigenvalues -- -0.30808 -0.25051 -0.23718 Alpha virt. eigenvalues -- -0.00205 0.00369 0.01133 0.01245 0.02003 Alpha virt. eigenvalues -- 0.03021 0.03217 0.04337 0.04578 0.04933 Alpha virt. eigenvalues -- 0.05371 0.05772 0.06722 0.07307 0.07596 Alpha virt. eigenvalues -- 0.08611 0.08708 0.09551 0.09810 0.10130 Alpha virt. eigenvalues -- 0.10446 0.11296 0.12156 0.13415 0.13666 Alpha virt. eigenvalues -- 0.14085 0.14508 0.14900 0.15779 0.16331 Alpha virt. eigenvalues -- 0.17055 0.17853 0.18219 0.18381 0.18718 Alpha virt. eigenvalues -- 0.18900 0.19636 0.19679 0.20287 0.21055 Alpha virt. eigenvalues -- 0.21493 0.21503 0.21918 0.22323 0.22760 Alpha virt. eigenvalues -- 0.23332 0.23801 0.24217 0.24585 0.25283 Alpha virt. eigenvalues -- 0.25590 0.25821 0.26232 0.26938 0.27599 Alpha virt. eigenvalues -- 0.28125 0.28527 0.29335 0.29937 0.31723 Alpha virt. eigenvalues -- 0.31942 0.32570 0.34993 0.35509 0.36916 Alpha virt. eigenvalues -- 0.37722 0.39754 0.41784 0.42674 0.43731 Alpha virt. eigenvalues -- 0.44346 0.45368 0.45864 0.47086 0.48382 Alpha virt. eigenvalues -- 0.49587 0.50739 0.51723 0.51946 0.53265 Alpha virt. eigenvalues -- 0.54194 0.54868 0.55562 0.56538 0.57000 Alpha virt. eigenvalues -- 0.57230 0.58754 0.59371 0.60104 0.60948 Alpha virt. eigenvalues -- 0.61106 0.61896 0.62906 0.64070 0.65178 Alpha virt. eigenvalues -- 0.65691 0.66311 0.67447 0.67670 0.67999 Alpha virt. eigenvalues -- 0.68913 0.69180 0.69488 0.70542 0.71283 Alpha virt. eigenvalues -- 0.71940 0.72627 0.73173 0.74283 0.74367 Alpha virt. eigenvalues -- 0.75527 0.76160 0.77130 0.78385 0.78921 Alpha virt. eigenvalues -- 0.81265 0.82276 0.82909 0.84994 0.85608 Alpha virt. eigenvalues -- 0.86310 0.87047 0.88629 0.90370 0.91915 Alpha virt. eigenvalues -- 0.92697 0.94597 0.96789 0.97338 1.00277 Alpha virt. eigenvalues -- 1.02605 1.03482 1.04831 1.07009 1.08074 Alpha virt. eigenvalues -- 1.09508 1.12169 1.12448 1.12878 1.14307 Alpha virt. eigenvalues -- 1.16615 1.17362 1.19511 1.20677 1.21273 Alpha virt. eigenvalues -- 1.22973 1.24378 1.26350 1.28062 1.29796 Alpha virt. eigenvalues -- 1.31133 1.31362 1.31785 1.34018 1.35101 Alpha virt. eigenvalues -- 1.36131 1.36785 1.38229 1.40797 1.41259 Alpha virt. eigenvalues -- 1.41996 1.45538 1.45868 1.47701 1.48435 Alpha virt. eigenvalues -- 1.49375 1.50978 1.51609 1.57754 1.60556 Alpha virt. eigenvalues -- 1.61881 1.63504 1.65322 1.69907 1.74030 Alpha virt. eigenvalues -- 1.74317 1.74858 1.76422 1.78107 1.79668 Alpha virt. eigenvalues -- 1.84142 1.84916 1.87951 1.90008 1.92145 Alpha virt. eigenvalues -- 1.93678 1.96117 1.98551 1.98918 1.99698 Alpha virt. eigenvalues -- 2.03690 2.04754 2.05736 2.12756 2.15821 Alpha virt. eigenvalues -- 2.18135 2.21230 2.21716 2.23475 2.25609 Alpha virt. eigenvalues -- 2.26574 2.28270 2.29427 2.30899 2.32605 Alpha virt. eigenvalues -- 2.34258 2.35340 2.36601 2.36941 2.38364 Alpha virt. eigenvalues -- 2.38806 2.40597 2.41678 2.42857 2.45614 Alpha virt. eigenvalues -- 2.47204 2.48617 2.50125 2.52546 2.56182 Alpha virt. eigenvalues -- 2.58596 2.63102 2.65948 2.66764 2.71928 Alpha virt. eigenvalues -- 2.73209 2.75050 2.76147 2.78348 2.82287 Alpha virt. eigenvalues -- 2.84178 2.84559 2.86212 2.87313 2.89286 Alpha virt. eigenvalues -- 2.90855 2.92283 2.93011 2.94401 2.99821 Alpha virt. eigenvalues -- 3.00171 3.01066 3.05404 3.08456 3.12479 Alpha virt. eigenvalues -- 3.15732 3.17899 3.20133 3.20877 3.21375 Alpha virt. eigenvalues -- 3.22959 3.23975 3.25390 3.27576 3.28865 Alpha virt. eigenvalues -- 3.31073 3.33696 3.35150 3.37031 3.38567 Alpha virt. eigenvalues -- 3.40640 3.42581 3.44437 3.45713 3.48996 Alpha virt. eigenvalues -- 3.49500 3.50170 3.51444 3.52815 3.54273 Alpha virt. eigenvalues -- 3.56289 3.57164 3.57729 3.59659 3.60889 Alpha virt. eigenvalues -- 3.63888 3.64101 3.65971 3.66479 3.67964 Alpha virt. eigenvalues -- 3.69055 3.71500 3.72240 3.73800 3.74792 Alpha virt. eigenvalues -- 3.77294 3.79680 3.82076 3.83144 3.84309 Alpha virt. eigenvalues -- 3.87366 3.88899 3.89389 3.95170 3.96145 Alpha virt. eigenvalues -- 3.99131 4.04382 4.07079 4.09450 4.13393 Alpha virt. eigenvalues -- 4.14605 4.19361 4.21327 4.22714 4.24170 Alpha virt. eigenvalues -- 4.25102 4.27376 4.30448 4.33199 4.35933 Alpha virt. eigenvalues -- 4.41906 4.44209 4.55450 4.56313 4.66016 Alpha virt. eigenvalues -- 4.69240 4.94386 4.95750 23.73160 23.79428 Alpha virt. eigenvalues -- 23.92915 23.96358 23.98964 24.04892 24.12126 Alpha virt. eigenvalues -- 24.16651 24.22139 24.31615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.518026 -0.075627 -0.078383 -0.032285 0.010568 -0.449415 2 C -0.075627 5.428180 0.156130 0.215536 -0.101742 0.206298 3 C -0.078383 0.156130 6.097447 -0.493121 0.006651 -0.020744 4 C -0.032285 0.215536 -0.493121 6.158432 0.194824 -0.058810 5 C 0.010568 -0.101742 0.006651 0.194824 6.313766 -0.459912 6 C -0.449415 0.206298 -0.020744 -0.058810 -0.459912 6.080785 7 H -0.005630 -0.000436 -0.012672 0.016462 -0.105106 0.452721 8 H -0.117708 0.021376 0.030929 -0.023352 -0.049477 0.480772 9 H -0.025704 0.005602 0.025159 -0.083105 0.456144 -0.060181 10 C -0.026216 -0.019050 0.077271 -0.039810 -0.670023 0.396630 11 C -0.017288 -0.005390 0.046501 -0.098495 -0.046668 -0.045882 12 H -0.000856 -0.001483 -0.003519 0.000159 -0.065773 0.005436 13 H 0.000728 0.000404 0.000769 0.006720 0.054781 -0.003107 14 H 0.003103 -0.000445 0.004489 -0.025915 0.023600 -0.000863 15 C -0.036820 0.022140 -0.041131 0.022430 -0.264277 0.055070 16 H 0.004899 -0.001892 0.000538 -0.005014 -0.031436 0.000997 17 H 0.001325 0.000217 0.001280 -0.000108 0.060420 0.001614 18 H 0.013553 -0.022144 -0.063428 0.456634 -0.018703 -0.032568 19 H -0.004317 0.015577 -0.035349 0.400494 -0.010784 0.014581 20 H 0.001008 -0.065795 0.380996 -0.003165 0.006326 -0.000705 21 C 0.006445 -0.162908 0.161384 -0.090717 0.049701 -0.085687 22 H -0.023672 -0.053160 0.036842 -0.006649 -0.001941 -0.001243 23 H -0.014808 -0.005926 -0.022961 0.004868 0.003836 -0.001813 24 H 0.011629 -0.064780 -0.022144 0.015861 -0.001644 0.000560 25 H 0.470480 -0.070962 -0.024542 0.009836 0.006794 -0.068886 26 H 0.400272 -0.072743 0.070119 -0.015981 0.019254 -0.059123 7 8 9 10 11 12 1 C -0.005630 -0.117708 -0.025704 -0.026216 -0.017288 -0.000856 2 C -0.000436 0.021376 0.005602 -0.019050 -0.005390 -0.001483 3 C -0.012672 0.030929 0.025159 0.077271 0.046501 -0.003519 4 C 0.016462 -0.023352 -0.083105 -0.039810 -0.098495 0.000159 5 C -0.105106 -0.049477 0.456144 -0.670023 -0.046668 -0.065773 6 C 0.452721 0.480772 -0.060181 0.396630 -0.045882 0.005436 7 H 0.590004 -0.044241 -0.007545 0.003653 -0.009789 -0.000051 8 H -0.044241 0.597318 0.009565 -0.025812 0.006314 0.000022 9 H -0.007545 0.009565 0.655777 -0.077540 0.004806 0.004572 10 C 0.003653 -0.025812 -0.077540 5.532115 0.281727 -0.012846 11 C -0.009789 0.006314 0.004806 0.281727 5.366506 0.413758 12 H -0.000051 0.000022 0.004572 -0.012846 0.413758 0.573972 13 H -0.000026 0.000012 -0.000112 -0.068859 0.419536 -0.025844 14 H 0.000042 -0.000031 -0.001423 -0.040045 0.386803 -0.042666 15 C 0.022080 0.004124 0.033873 0.522501 -0.151102 0.026474 16 H -0.000866 -0.000639 -0.000023 -0.018664 0.009341 -0.000521 17 H -0.000004 0.000008 -0.000404 -0.021895 -0.033195 0.000560 18 H -0.000381 0.001770 0.009187 -0.012165 0.004400 0.000155 19 H -0.000378 0.000155 -0.011936 -0.032189 -0.006420 0.000326 20 H 0.000120 -0.000253 -0.000172 0.000782 -0.000148 0.000000 21 C -0.000988 -0.000618 -0.002966 -0.032546 0.001079 -0.000146 22 H -0.000046 -0.000071 0.000024 0.000120 -0.000024 -0.000000 23 H 0.000040 0.000032 -0.000111 -0.001049 -0.000049 0.000000 24 H 0.000017 -0.000012 0.000011 0.000894 0.000038 0.000000 25 H -0.009256 0.009171 0.001088 -0.020387 0.000685 -0.000000 26 H -0.004399 -0.010001 0.000201 0.002364 0.000198 0.000002 13 14 15 16 17 18 1 C 0.000728 0.003103 -0.036820 0.004899 0.001325 0.013553 2 C 0.000404 -0.000445 0.022140 -0.001892 0.000217 -0.022144 3 C 0.000769 0.004489 -0.041131 0.000538 0.001280 -0.063428 4 C 0.006720 -0.025915 0.022430 -0.005014 -0.000108 0.456634 5 C 0.054781 0.023600 -0.264277 -0.031436 0.060420 -0.018703 6 C -0.003107 -0.000863 0.055070 0.000997 0.001614 -0.032568 7 H -0.000026 0.000042 0.022080 -0.000866 -0.000004 -0.000381 8 H 0.000012 -0.000031 0.004124 -0.000639 0.000008 0.001770 9 H -0.000112 -0.001423 0.033873 -0.000023 -0.000404 0.009187 10 C -0.068859 -0.040045 0.522501 -0.018664 -0.021895 -0.012165 11 C 0.419536 0.386803 -0.151102 0.009341 -0.033195 0.004400 12 H -0.025844 -0.042666 0.026474 -0.000521 0.000560 0.000155 13 H 0.565699 -0.026555 -0.042273 0.000342 0.004353 -0.000200 14 H -0.026555 0.586291 0.007727 -0.000435 0.000525 0.000345 15 C -0.042273 0.007727 5.602258 0.411643 0.353946 -0.001627 16 H 0.000342 -0.000435 0.411643 0.581409 -0.042609 0.000279 17 H 0.004353 0.000525 0.353946 -0.042609 0.590012 -0.000198 18 H -0.000200 0.000345 -0.001627 0.000279 -0.000198 0.587084 19 H 0.000011 0.000873 0.000831 0.000026 0.000010 -0.048532 20 H -0.000002 0.000040 0.000322 0.000004 -0.000001 0.000735 21 C 0.000004 0.000318 -0.002765 -0.000311 0.000034 0.001911 22 H -0.000000 0.000000 0.000010 -0.000000 0.000000 0.000180 23 H 0.000000 0.000000 0.000071 0.000000 -0.000000 -0.000077 24 H -0.000000 -0.000000 -0.000041 0.000000 0.000000 -0.000025 25 H 0.000001 -0.000000 0.000255 0.000027 0.000000 -0.000523 26 H -0.000001 -0.000001 -0.002092 0.000053 -0.000003 0.000507 19 20 21 22 23 24 1 C -0.004317 0.001008 0.006445 -0.023672 -0.014808 0.011629 2 C 0.015577 -0.065795 -0.162908 -0.053160 -0.005926 -0.064780 3 C -0.035349 0.380996 0.161384 0.036842 -0.022961 -0.022144 4 C 0.400494 -0.003165 -0.090717 -0.006649 0.004868 0.015861 5 C -0.010784 0.006326 0.049701 -0.001941 0.003836 -0.001644 6 C 0.014581 -0.000705 -0.085687 -0.001243 -0.001813 0.000560 7 H -0.000378 0.000120 -0.000988 -0.000046 0.000040 0.000017 8 H 0.000155 -0.000253 -0.000618 -0.000071 0.000032 -0.000012 9 H -0.011936 -0.000172 -0.002966 0.000024 -0.000111 0.000011 10 C -0.032189 0.000782 -0.032546 0.000120 -0.001049 0.000894 11 C -0.006420 -0.000148 0.001079 -0.000024 -0.000049 0.000038 12 H 0.000326 0.000000 -0.000146 -0.000000 0.000000 0.000000 13 H 0.000011 -0.000002 0.000004 -0.000000 0.000000 -0.000000 14 H 0.000873 0.000040 0.000318 0.000000 0.000000 -0.000000 15 C 0.000831 0.000322 -0.002765 0.000010 0.000071 -0.000041 16 H 0.000026 0.000004 -0.000311 -0.000000 0.000000 0.000000 17 H 0.000010 -0.000001 0.000034 0.000000 -0.000000 0.000000 18 H -0.048532 0.000735 0.001911 0.000180 -0.000077 -0.000025 19 H 0.617822 -0.006133 0.000032 -0.000036 0.000099 -0.000070 20 H -0.006133 0.614166 -0.002893 0.000258 0.000207 0.006312 21 C 0.000032 -0.002893 5.480591 0.405483 0.393884 0.427666 22 H -0.000036 0.000258 0.405483 0.584642 -0.042169 -0.026748 23 H 0.000099 0.000207 0.393884 -0.042169 0.588787 -0.027553 24 H -0.000070 0.006312 0.427666 -0.026748 -0.027553 0.568810 25 H 0.000465 -0.000464 0.011599 -0.001036 0.004652 -0.000317 26 H -0.000022 -0.000353 -0.011208 0.004608 -0.001298 0.000157 25 26 1 C 0.470480 0.400272 2 C -0.070962 -0.072743 3 C -0.024542 0.070119 4 C 0.009836 -0.015981 5 C 0.006794 0.019254 6 C -0.068886 -0.059123 7 H -0.009256 -0.004399 8 H 0.009171 -0.010001 9 H 0.001088 0.000201 10 C -0.020387 0.002364 11 C 0.000685 0.000198 12 H -0.000000 0.000002 13 H 0.000001 -0.000001 14 H -0.000000 -0.000001 15 C 0.000255 -0.002092 16 H 0.000027 0.000053 17 H 0.000000 -0.000003 18 H -0.000523 0.000507 19 H 0.000465 -0.000022 20 H -0.000464 -0.000353 21 C 0.011599 -0.011208 22 H -0.001036 0.004608 23 H 0.004652 -0.001298 24 H -0.000317 0.000157 25 H 0.607793 -0.048560 26 H -0.048560 0.614159 Mulliken charges: 1 1 C -0.533307 2 C 0.653023 3 C -0.278514 4 C -0.525731 5 C 0.620821 6 C -0.346524 7 H 0.116676 8 H 0.110649 9 H 0.065212 10 C 0.301041 11 C -0.527244 12 H 0.128268 13 H 0.113618 14 H 0.124222 15 C -0.543625 16 H 0.092852 17 H 0.084113 18 H 0.123833 19 H 0.104863 20 H 0.068808 21 C -0.546378 22 H 0.124628 23 H 0.121339 24 H 0.111381 25 H 0.122085 26 H 0.113890 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.297332 2 C 0.653023 3 C -0.209705 4 C -0.297035 5 C 0.686033 6 C -0.119198 10 C 0.301041 11 C -0.161135 15 C -0.366660 21 C -0.189030 Electronic spatial extent (au): = 1893.9324 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3137 Y= -0.1573 Z= 0.3460 Tot= 0.4928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.9582 YY= -63.3409 ZZ= -65.4602 XY= 1.7893 XZ= -0.1858 YZ= -0.3072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2949 YY= 0.9122 ZZ= -1.2071 XY= 1.7893 XZ= -0.1858 YZ= -0.3072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0315 YYY= -2.4970 ZZZ= 4.7062 XYY= 2.8194 XXY= -2.0388 XXZ= 0.2199 XZZ= 1.5978 YZZ= 1.0846 YYZ= -3.4307 XYZ= 2.9727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1978.2199 YYYY= -485.4254 ZZZZ= -191.0789 XXXY= 6.0600 XXXZ= 4.0966 YYYX= 1.0850 YYYZ= 0.2463 ZZZX= -2.3230 ZZZY= -0.4286 XXYY= -419.1656 XXZZ= -378.5079 YYZZ= -114.3182 XXYZ= -5.7198 YYXZ= -0.9816 ZZXY= 3.7352 N-N= 5.281273273974D+02 E-N=-1.961210953034D+03 KE= 3.889001220706D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C10H16\BESSELMAN\25-Dec-2 021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C10H16 UW-Bootcam p limonene\\0,1\C\C,1,1.510656037\C,2,1.333213077,1,121.1762187\C,3,1. 505873836,2,124.6855091,1,-1.64766636,0\C,4,1.545619819,3,112.7968015, 2,-14.04866879,0\C,1,1.531726385,2,113.264547,3,-14.5082065,0\H,6,1.09 2872004,1,109.9151272,2,168.5379773,0\H,6,1.095238244,1,109.0491664,2, -74.59043928,0\H,5,1.099767698,6,107.1810223,1,54.1196489,0\C,5,1.5181 32191,6,115.3619617,1,172.741415,0\C,10,1.508496985,5,115.6432445,6,-1 66.8077904,0\H,11,1.095191077,10,110.8292816,5,56.67055415,0\H,11,1.09 0604423,10,111.3988729,5,177.2326515,0\H,11,1.094014455,10,111.6491867 ,5,-62.09078044,0\C,10,1.332303789,5,123.5298504,6,13.08713885,0\H,15, 1.082223568,10,122.6154968,5,-0.26762961,0\H,15,1.084177502,10,120.991 4693,5,179.6848684,0\H,4,1.098327064,3,109.910218,2,108.0256709,0\H,4, 1.094223552,3,108.9454659,2,-136.664465,0\H,3,1.087413089,2,118.999301 1,1,178.8083447,0\C,2,1.503430987,1,116.3110997,6,165.7554142,0\H,21,1 .095523972,2,111.0895377,1,-60.850212,0\H,21,1.095837061,2,110.9600814 ,1,57.44074754,0\H,21,1.091204356,2,111.7838141,1,178.1516356,0\H,1,1. 098787715,2,108.9889354,3,108.4759147,0\H,1,1.096141917,2,109.1718584, 3,-137.070013,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-390.7922599\RM SD=4.672e-09\Dipole=-0.115435,-0.1401015,0.0681475\Quadrupole=1.066336 3,-0.492028,-0.5743083,-0.8885527,0.8234343,-0.4189738\PG=C01 [X(C10H1 6)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 42 minutes 22.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 41.5 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:04:42 2021.