Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672898/Gau-30999.inp" -scrdir="/scratch/webmo-13362/672898/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31000. 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. %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; ----------------------------------------------- C10H20O UW-Bootcamp cis-4-tertbutylcyclohexanol ----------------------------------------------- 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 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 5 B10 6 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 C 2 B16 1 A15 6 D14 0 C 17 B17 2 A16 1 D15 0 H 18 B18 17 A17 2 D16 0 H 18 B19 17 A18 2 D17 0 H 18 B20 17 A19 2 D18 0 C 17 B21 2 A20 1 D19 0 H 22 B22 17 A21 2 D20 0 H 22 B23 17 A22 2 D21 0 H 22 B24 17 A23 2 D22 0 C 17 B25 2 A24 1 D23 0 H 26 B26 17 A25 2 D24 0 H 26 B27 17 A26 2 D25 0 H 26 B28 17 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.54171 B2 1.5417 B3 1.53398 B4 1.53038 B5 1.53435 B6 1.09306 B7 1.09579 B8 1.43709 B9 0.96342 B10 1.098 B11 1.09654 B12 1.09649 B13 1.09356 B14 1.09156 B15 1.10073 B16 1.56653 B17 1.5418 B18 1.09118 B19 1.0942 B20 1.09321 B21 1.53977 B22 1.09359 B23 1.09189 B24 1.09203 B25 1.54173 B26 1.09419 B27 1.09103 B28 1.09321 B29 1.09309 B30 1.09152 A1 108.68323 A2 111.93389 A3 112.70819 A4 112.0827 A5 110.31128 A6 109.69052 A7 106.92862 A8 108.66203 A9 109.11352 A10 109.77961 A11 110.20596 A12 109.55926 A13 110.87634 A14 106.90094 A15 114.35538 A16 109.79165 A17 112.3336 A18 111.21255 A19 110.27067 A20 112.38386 A21 110.09006 A22 111.89923 A23 111.91362 A24 109.75658 A25 111.2191 A26 112.29639 A27 110.259 A28 109.79084 A29 110.75717 D1 56.11414 D2 -55.63928 D3 -56.10274 D4 177.56815 D5 -64.82673 D6 69.78892 D7 -179.06783 D8 -172.65636 D9 64.96789 D10 -178.4731 D11 -64.69265 D12 177.57607 D13 58.88523 D14 174.95429 D15 -175.56153 D16 -67.06928 D17 54.08294 D18 173.38053 D19 63.30705 D20 -179.68637 D21 -60.31326 D22 60.99356 D23 -57.76811 D24 -53.85572 D25 67.27553 D26 -173.15948 D27 64.80011 D28 -177.35597 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 1.541711 3 6 0 1.460459 0.000000 2.035572 4 6 0 2.257398 1.181254 1.467583 5 6 0 2.227224 1.233515 -0.061608 6 6 0 0.792943 1.180145 -0.576831 7 1 0 0.810395 1.128129 -1.668516 8 1 0 0.300733 2.121810 -0.308982 9 8 0 2.923456 0.120405 -0.645956 10 1 0 3.831654 0.121691 -0.324472 11 1 0 2.697650 2.164862 -0.403523 12 1 0 1.847028 2.123649 1.849544 13 1 0 3.296726 1.138633 1.814388 14 1 0 1.948378 -0.931566 1.735566 15 1 0 1.502522 0.043135 3.125464 16 1 0 -0.444898 0.954609 1.861714 17 6 0 -0.897009 -1.109971 2.187740 18 6 0 -0.908348 -0.945385 3.720688 19 1 0 0.066348 -1.149332 4.166836 20 1 0 -1.205866 0.067653 4.007919 21 1 0 -1.622392 -1.640030 4.170922 22 6 0 -0.409203 -2.530102 1.846907 23 1 0 -1.063473 -3.273481 2.310864 24 1 0 -0.415331 -2.715519 0.770891 25 1 0 0.603008 -2.712401 2.213969 26 6 0 -2.350636 -0.955985 1.697652 27 1 0 -2.722803 0.057703 1.874200 28 1 0 -2.453630 -1.171829 0.633160 29 1 0 -3.006147 -1.647249 2.233914 30 1 0 0.437923 -0.930638 -0.370106 31 1 0 -1.019581 0.047084 -0.386843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541711 0.000000 3 C 2.505293 1.541700 0.000000 4 C 2.940239 2.548863 1.533977 0.000000 5 C 2.546739 3.008773 2.551010 1.530381 0.000000 6 C 1.534352 2.551415 2.943293 2.514808 1.524948 7 H 2.171028 3.497853 3.926261 3.454237 2.144916 8 H 2.165177 2.831534 3.368082 2.805239 2.135797 9 O 2.996390 3.653352 3.057034 2.456844 1.437086 10 H 3.847293 4.263686 3.347713 2.610060 1.969631 11 H 3.482352 3.968360 3.488045 2.159246 1.098004 12 H 3.367820 2.831282 2.166547 1.096542 2.142286 13 H 3.931525 3.498463 2.171931 1.096491 2.161526 14 H 2.770592 2.168311 1.093565 2.152049 2.827572 15 H 3.468134 2.183508 1.091555 2.147958 3.478451 16 H 2.138969 1.100734 2.138197 2.740275 3.304117 17 C 2.612062 1.566530 2.610142 3.964672 4.506920 18 C 3.944917 2.542989 3.056896 4.429563 5.374494 19 H 4.322949 2.866470 2.794064 4.185487 5.312917 20 H 4.185942 2.746065 3.317231 4.437073 5.450358 21 H 4.766387 3.497801 4.093090 5.506402 6.402431 22 C 3.159103 2.581087 3.151610 4.585719 4.975741 23 H 4.145690 3.526790 4.142668 5.619962 6.063854 24 H 2.853212 2.853193 3.534409 4.776369 4.824005 25 H 3.552801 2.858788 2.850292 4.295887 4.835967 26 C 3.053100 2.542384 3.943671 5.084752 5.370820 27 H 3.305996 2.743635 4.186770 5.121533 5.443588 28 H 2.791841 2.866871 4.319726 5.331702 5.308369 29 H 4.091543 3.497069 4.764801 6.024334 6.399718 30 H 1.093089 2.170923 2.774699 3.338814 2.824948 31 H 1.091517 2.181990 3.467118 3.932407 3.472051 6 7 8 9 10 6 C 0.000000 7 H 1.093063 0.000000 8 H 1.095786 1.759401 0.000000 9 O 2.380528 2.554635 3.316301 0.000000 10 H 3.227658 3.456497 4.058093 0.963420 0.000000 11 H 2.151189 2.497350 2.399167 2.071128 2.338111 12 H 2.808663 3.800318 2.655234 3.376271 3.559904 13 H 3.462453 4.279319 3.801488 2.688757 2.427970 14 H 3.337894 4.138251 4.027160 2.780120 2.983259 15 H 3.937421 4.963718 4.190538 4.030959 4.163301 16 H 2.744015 3.750786 2.574926 4.281368 4.874633 17 C 3.967798 4.774415 4.255892 4.913208 5.494402 18 C 5.087331 6.024704 5.206516 5.906455 6.322150 19 H 5.334490 6.308072 5.548717 5.739187 5.997072 20 H 5.123750 6.116522 5.012489 6.221949 6.644482 21 H 6.027304 6.905085 6.157873 6.853188 7.284150 22 C 4.591906 5.218072 5.176114 4.934184 5.452684 23 H 5.623153 6.222622 6.150920 6.013057 6.514174 24 H 4.295635 4.714525 5.007857 4.604065 5.223644 25 H 4.793387 5.465013 5.461342 4.646336 4.989981 26 C 4.429268 5.066235 4.530912 5.870874 6.593260 27 H 4.430338 5.116653 4.262463 6.183474 6.913693 28 H 4.187612 4.608838 4.395703 5.676183 6.488069 29 H 5.507044 6.123535 5.622062 6.824840 7.511991 30 H 2.150391 2.462342 3.056142 2.712685 3.553433 31 H 2.145965 2.481967 2.460443 3.952222 4.852210 11 12 13 14 15 11 H 0.000000 12 H 2.408644 0.000000 13 H 2.516180 1.753031 0.000000 14 H 3.837313 3.059019 2.471837 0.000000 15 H 4.287634 2.464791 2.477540 1.755176 0.000000 16 H 4.058524 2.572883 3.746445 3.049809 2.494052 17 C 5.510059 4.254458 4.773157 2.886610 2.822539 18 C 6.299680 4.529045 5.065546 3.478762 2.672781 19 H 6.228629 4.387832 4.604795 3.082294 2.137529 20 H 6.252723 4.266834 5.121710 4.013886 2.848631 21 H 7.352926 5.620583 6.121433 4.379872 3.700151 22 C 6.062975 5.171846 5.214843 2.850598 3.451224 23 H 7.147694 6.149215 6.222907 3.858340 4.271749 24 H 5.906608 5.449707 5.451857 3.114516 4.102724 25 H 5.918318 5.006772 4.716592 2.282600 3.038573 26 C 6.296016 5.208416 6.024429 4.299250 4.228914 27 H 6.245754 5.015186 6.116103 4.776798 4.406727 28 H 6.224460 5.552965 6.308734 4.544304 4.831030 29 H 7.349936 6.157980 6.903865 5.030693 4.896974 30 H 3.832702 4.030024 4.150500 2.591395 3.781615 31 H 4.278209 4.187003 4.966629 3.777718 4.324039 16 17 18 19 20 16 H 0.000000 17 C 2.138502 0.000000 18 C 2.698249 1.541800 0.000000 19 H 3.162519 2.201460 1.091180 0.000000 20 H 2.443760 2.189805 1.094195 1.767720 0.000000 21 H 3.667573 2.177190 1.093207 1.758591 1.765289 22 C 3.484926 1.539771 2.504303 2.741304 3.471740 23 H 4.296640 2.173395 2.726114 3.038608 3.750126 24 H 3.828918 2.194826 3.475305 3.770597 4.341583 25 H 3.830033 2.195113 2.770695 2.558297 3.770807 26 C 2.703539 1.541729 2.484548 3.460645 2.774106 27 H 2.448152 2.189816 2.776320 3.806899 2.618006 28 H 3.172710 2.200821 3.460058 4.340238 3.805552 29 H 3.669904 2.176985 2.665309 3.663923 3.054340 30 H 3.051975 2.890810 4.306653 4.557383 4.781813 31 H 2.491961 2.825292 4.227195 4.831837 4.398756 21 22 23 24 25 21 H 0.000000 22 C 2.768592 0.000000 23 H 2.537788 1.093589 0.000000 24 H 3.764822 1.091891 1.761513 0.000000 25 H 3.151516 1.092035 1.761068 1.766210 0.000000 26 C 2.667456 2.503853 2.720956 2.774933 3.474996 27 H 3.060742 3.471344 3.747111 3.772596 4.341652 28 H 3.664141 2.738206 3.027238 2.560589 3.770326 29 H 2.380511 2.770076 2.534666 3.161324 3.763103 30 H 5.036772 2.862002 3.864027 2.283794 3.143147 31 H 4.897240 3.464692 4.278516 3.055723 4.124533 26 27 28 29 30 26 C 0.000000 27 H 1.094185 0.000000 28 H 1.091027 1.767592 0.000000 29 H 1.093214 1.765373 1.758895 0.000000 30 H 3.471646 4.000489 3.070146 4.376765 0.000000 31 H 2.668890 2.830793 2.140713 3.699402 1.755147 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 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 -0.391202 1.255078 -0.002440 2 6 0 0.406093 0.005045 -0.425063 3 6 0 -0.395023 -1.250106 -0.025504 4 6 0 -1.805599 -1.245484 -0.628281 5 6 0 -2.598496 0.012521 -0.266613 6 6 0 -1.802952 1.269198 -0.603271 7 1 0 -2.356349 2.143670 -0.251366 8 1 0 -1.739094 1.348452 -1.694320 9 8 0 -2.895202 0.068962 1.138377 10 1 0 -3.386538 -0.723206 1.381762 11 1 0 -3.541642 0.022709 -0.828739 12 1 0 -1.742266 -1.306643 -1.721283 13 1 0 -2.358618 -2.135315 -0.304763 14 1 0 -0.477027 -1.300686 1.063808 15 1 0 0.118454 -2.158034 -0.347220 16 1 0 0.456775 0.014438 -1.524589 17 6 0 1.896813 -0.003654 0.056282 18 6 0 2.622495 -1.238484 -0.514444 19 1 0 2.241400 -2.172471 -0.098380 20 1 0 2.522887 -1.288253 -1.602959 21 1 0 3.689624 -1.191820 -0.281721 22 6 0 2.017255 -0.025405 1.591181 23 1 0 3.070531 -0.025283 1.885370 24 1 0 1.550039 0.848977 2.048775 25 1 0 1.558219 -0.917032 2.023416 26 6 0 2.624503 1.245807 -0.478735 27 1 0 2.521359 1.329475 -1.564830 28 1 0 2.247239 2.167266 -0.032725 29 1 0 3.692231 1.188493 -0.251162 30 1 0 -0.473714 1.290604 1.086951 31 1 0 0.124785 2.165855 -0.311718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9738893 0.6626754 0.6170605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 695.3132792602 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 3.52D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) = -468.488444362 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 417 NOA= 44 NOB= 44 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.12344940D+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= 31 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= 5.47D-13 3.33D-08 XBig12= 3.33D+01 1.13D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.47D-13 3.33D-08 XBig12= 6.66D-02 7.34D-02. 3 vectors produced by pass 2 Test12= 5.47D-13 3.33D-08 XBig12= 1.54D-04 3.48D-03. 3 vectors produced by pass 3 Test12= 5.47D-13 3.33D-08 XBig12= 4.02D-07 1.01D-04. 3 vectors produced by pass 4 Test12= 5.47D-13 3.33D-08 XBig12= 9.01D-10 5.25D-06. 3 vectors produced by pass 5 Test12= 5.47D-13 3.33D-08 XBig12= 1.47D-12 1.91D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 = 158.9823 Anisotropy = 17.8641 XX= 158.3638 YX= -10.2262 ZX= 0.6803 XY= -4.3891 YY= 166.1582 ZY= 3.9015 XZ= -3.5414 YZ= 0.3015 ZZ= 152.4250 Eigenvalues: 152.0654 153.9899 170.8917 2 C Isotropic = 129.2835 Anisotropy = 29.5946 XX= 138.3291 YX= -0.2835 ZX= 8.1927 XY= -0.2865 YY= 111.2438 ZY= -0.2190 XZ= 13.2198 YZ= -0.2556 ZZ= 138.2776 Eigenvalues: 111.2401 127.5972 149.0132 3 C Isotropic = 159.0413 Anisotropy = 19.0127 XX= 158.3068 YX= 10.6945 ZX= 0.6614 XY= 5.6194 YY= 166.4449 ZY= -3.4905 XZ= -3.5260 YZ= 0.3573 ZZ= 152.3720 Eigenvalues: 152.0232 153.3842 171.7164 4 C Isotropic = 143.0093 Anisotropy = 17.8084 XX= 144.4076 YX= -7.3669 ZX= -7.9895 XY= -9.6280 YY= 144.0391 ZY= 5.4994 XZ= -4.1392 YZ= -2.2855 ZZ= 140.5812 Eigenvalues: 133.8625 140.2838 154.8815 5 C Isotropic = 110.9179 Anisotropy = 54.3911 XX= 91.0783 YX= -2.7475 ZX= -12.4291 XY= -2.6610 YY= 95.7573 ZY= -1.2790 XZ= -4.3595 YZ= -0.4840 ZZ= 145.9181 Eigenvalues: 88.7058 96.8692 147.1786 6 C Isotropic = 147.3514 Anisotropy = 13.7218 XX= 149.3365 YX= 6.8929 ZX= -3.8251 XY= 7.8957 YY= 146.2924 ZY= -5.3186 XZ= -1.3042 YZ= 0.9057 ZZ= 146.4251 Eigenvalues: 140.2637 145.2912 156.4992 7 H Isotropic = 29.9270 Anisotropy = 9.3164 XX= 31.4090 YX= -3.6675 ZX= 0.0732 XY= -4.1349 YY= 32.9191 ZY= 0.0160 XZ= -0.1290 YZ= -0.1983 ZZ= 25.4528 Eigenvalues: 25.4502 28.1927 36.1379 8 H Isotropic = 30.5972 Anisotropy = 8.0664 XX= 29.4686 YX= -0.3334 ZX= 2.0592 XY= -0.5754 YY= 28.8203 ZY= -3.7499 XZ= 1.5550 YZ= -3.4898 ZZ= 33.5027 Eigenvalues: 26.7581 29.0586 35.9748 9 O Isotropic = 261.5888 Anisotropy = 101.5299 XX= 236.0844 YX= 27.5706 ZX= -51.8895 XY= 32.6067 YY= 295.4354 ZY= -30.1669 XZ= -39.8503 YZ= -12.0328 ZZ= 253.2467 Eigenvalues: 196.9024 258.5887 329.2754 10 H Isotropic = 32.2830 Anisotropy = 17.4231 XX= 31.2639 YX= 6.9627 ZX= -5.6526 XY= 7.4473 YY= 34.3600 ZY= -3.2496 XZ= -6.0462 YZ= -4.7907 ZZ= 31.2251 Eigenvalues: 24.3930 28.5576 43.8984 11 H Isotropic = 27.7979 Anisotropy = 7.3949 XX= 30.6887 YX= 0.0194 ZX= 1.5010 XY= -0.3575 YY= 23.6375 ZY= 0.0952 XZ= 3.9580 YZ= -0.1378 ZZ= 29.0674 Eigenvalues: 23.6330 27.0328 32.7278 12 H Isotropic = 30.3454 Anisotropy = 7.7237 XX= 29.1503 YX= 0.4074 ZX= 1.6377 XY= 0.6300 YY= 28.6945 ZY= 3.6751 XZ= 1.4370 YZ= 3.2976 ZZ= 33.1913 Eigenvalues: 26.7568 28.7848 35.4945 13 H Isotropic = 30.3386 Anisotropy = 8.9557 XX= 31.9010 YX= 3.5316 ZX= 0.4714 XY= 3.9680 YY= 33.0833 ZY= 0.2419 XZ= 0.0209 YZ= 0.5526 ZZ= 26.0314 Eigenvalues: 26.0088 28.6979 36.3090 14 H Isotropic = 30.3613 Anisotropy = 4.3396 XX= 31.8583 YX= 0.9951 ZX= 0.6390 XY= 0.5979 YY= 27.4130 ZY= -3.2054 XZ= 0.2570 YZ= -2.5942 ZZ= 31.8127 Eigenvalues: 25.8348 31.9948 33.2544 15 H Isotropic = 30.4767 Anisotropy = 7.3277 XX= 32.8623 YX= -0.6524 ZX= 0.0359 XY= -1.9820 YY= 34.4072 ZY= 1.7864 XZ= 0.2851 YZ= 1.7976 ZZ= 24.1605 Eigenvalues: 23.8400 32.2282 35.3618 16 H Isotropic = 30.9979 Anisotropy = 3.1042 XX= 32.1661 YX= -0.0229 ZX= -0.2887 XY= 0.0170 YY= 27.9216 ZY= -0.0719 XZ= -0.4718 YZ= -0.0675 ZZ= 32.9061 Eigenvalues: 27.9206 32.0057 33.0674 17 C Isotropic = 144.2442 Anisotropy = 12.3844 XX= 152.4551 YX= -0.0014 ZX= -0.9533 XY= -0.0013 YY= 139.7559 ZY= 0.0313 XZ= 2.4275 YZ= 0.0270 ZZ= 140.5216 Eigenvalues: 139.7547 140.4774 152.5005 18 C Isotropic = 152.4269 Anisotropy = 46.5513 XX= 145.8133 YX= -19.1137 ZX= -8.1175 XY= -16.6000 YY= 162.9551 ZY= 16.9531 XZ= -3.6418 YZ= 17.9466 ZZ= 148.5125 Eigenvalues: 132.3772 141.4426 183.4611 19 H Isotropic = 30.6825 Anisotropy = 7.4591 XX= 30.3586 YX= -1.5187 ZX= -0.5385 XY= -0.2319 YY= 35.5025 ZY= -0.9040 XZ= -0.4835 YZ= 0.1810 ZZ= 26.1866 Eigenvalues: 26.1016 30.2907 35.6553 20 H Isotropic = 31.2838 Anisotropy = 8.7271 XX= 29.7505 YX= -1.4172 ZX= -2.5195 XY= -1.2779 YY= 29.5992 ZY= 4.1080 XZ= -1.5738 YZ= 2.8181 ZZ= 34.5016 Eigenvalues: 27.7569 28.9926 37.1018 21 H Isotropic = 31.2187 Anisotropy = 8.9787 XX= 35.9937 YX= -2.3937 ZX= -0.0069 XY= -3.5873 YY= 29.7379 ZY= 0.4354 XZ= -0.2547 YZ= 0.6488 ZZ= 27.9246 Eigenvalues: 27.6745 28.7771 37.2045 22 C Isotropic = 160.5467 Anisotropy = 36.8383 XX= 146.5256 YX= 0.0623 ZX= 1.8565 XY= 0.2172 YY= 150.0985 ZY= -0.4161 XZ= -5.4322 YZ= -0.5419 ZZ= 185.0159 Eigenvalues: 146.4389 150.0956 185.1055 23 H Isotropic = 31.4024 Anisotropy = 9.0001 XX= 33.8943 YX= -0.0165 ZX= 3.7069 XY= -0.0222 YY= 27.7103 ZY= -0.0707 XZ= 4.4994 YZ= -0.0720 ZZ= 32.6026 Eigenvalues: 27.7087 29.0960 37.4024 24 H Isotropic = 31.0307 Anisotropy = 7.7109 XX= 29.6598 YX= -1.7861 ZX= 0.5062 XY= -1.9415 YY= 29.8315 ZY= 3.1824 XZ= -0.4310 YZ= 4.5652 ZZ= 33.6009 Eigenvalues: 26.5566 30.3642 36.1713 25 H Isotropic = 31.0784 Anisotropy = 7.7226 XX= 29.6989 YX= 1.7353 ZX= 0.5731 XY= 1.9313 YY= 30.1100 ZY= -3.2807 XZ= -0.3506 YZ= -4.7008 ZZ= 33.4264 Eigenvalues: 26.6078 30.4007 36.2268 26 C Isotropic = 152.4562 Anisotropy = 46.2185 XX= 146.0825 YX= 19.2998 ZX= -7.4299 XY= 16.5092 YY= 163.8192 ZY= -16.4727 XZ= -3.1874 YZ= -17.3755 ZZ= 147.4669 Eigenvalues: 132.5284 141.5716 183.2685 27 H Isotropic = 31.2878 Anisotropy = 8.7323 XX= 29.7698 YX= 1.4816 ZX= -2.4545 XY= 1.3298 YY= 29.8121 ZY= -4.2675 XZ= -1.5238 YZ= -2.9918 ZZ= 34.2816 Eigenvalues: 27.7354 29.0187 37.1094 28 H Isotropic = 30.6707 Anisotropy = 7.4828 XX= 30.3415 YX= 1.5404 ZX= -0.4733 XY= 0.2688 YY= 35.4718 ZY= 1.1777 XZ= -0.4525 YZ= 0.1057 ZZ= 26.1989 Eigenvalues: 26.0889 30.2640 35.6593 29 H Isotropic = 31.2279 Anisotropy = 8.9888 XX= 36.0284 YX= 2.3762 ZX= 0.0455 XY= 3.5673 YY= 29.7642 ZY= -0.3956 XZ= -0.1729 YZ= -0.6125 ZZ= 27.8910 Eigenvalues: 27.6677 28.7955 37.2204 30 H Isotropic = 30.3430 Anisotropy = 4.3653 XX= 31.8290 YX= -0.9263 ZX= 0.7252 XY= -0.6083 YY= 27.2315 ZY= 3.1095 XZ= 0.3551 YZ= 2.3942 ZZ= 31.9686 Eigenvalues: 25.8273 31.9486 33.2532 31 H Isotropic = 30.5119 Anisotropy = 7.3574 XX= 32.9842 YX= 0.7506 ZX= 0.0331 XY= 1.9784 YY= 34.4429 ZY= -1.6459 XZ= 0.3336 YZ= -1.6289 ZZ= 24.1085 Eigenvalues: 23.8383 32.2804 35.4168 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12027 -10.21719 -10.17944 -10.16722 -10.16631 Alpha occ. eigenvalues -- -10.16084 -10.15896 -10.15540 -10.15257 -10.15205 Alpha occ. eigenvalues -- -10.15103 -1.02057 -0.83976 -0.80003 -0.74450 Alpha occ. eigenvalues -- -0.72491 -0.68332 -0.68277 -0.61721 -0.61162 Alpha occ. eigenvalues -- -0.56222 -0.52913 -0.50066 -0.48599 -0.45496 Alpha occ. eigenvalues -- -0.44964 -0.43647 -0.43322 -0.42361 -0.40809 Alpha occ. eigenvalues -- -0.38936 -0.38387 -0.37521 -0.36718 -0.36496 Alpha occ. eigenvalues -- -0.36066 -0.34894 -0.34218 -0.33232 -0.32285 Alpha occ. eigenvalues -- -0.31012 -0.29995 -0.29150 -0.27195 Alpha virt. eigenvalues -- -0.00669 0.00752 0.01403 0.01941 0.03029 Alpha virt. eigenvalues -- 0.03373 0.03818 0.03971 0.04770 0.05928 Alpha virt. eigenvalues -- 0.06265 0.06467 0.07055 0.07524 0.07606 Alpha virt. eigenvalues -- 0.08585 0.09040 0.10066 0.10316 0.10602 Alpha virt. eigenvalues -- 0.11006 0.11639 0.12375 0.13075 0.13729 Alpha virt. eigenvalues -- 0.14083 0.14397 0.14906 0.15470 0.15953 Alpha virt. eigenvalues -- 0.16632 0.16874 0.17250 0.17412 0.18017 Alpha virt. eigenvalues -- 0.18504 0.18838 0.19072 0.19637 0.20213 Alpha virt. eigenvalues -- 0.20838 0.21021 0.21113 0.21543 0.22191 Alpha virt. eigenvalues -- 0.22528 0.22623 0.23691 0.24020 0.24208 Alpha virt. eigenvalues -- 0.24708 0.24920 0.25292 0.26116 0.26407 Alpha virt. eigenvalues -- 0.27271 0.27348 0.27740 0.27938 0.29066 Alpha virt. eigenvalues -- 0.29126 0.29816 0.30422 0.31005 0.31612 Alpha virt. eigenvalues -- 0.32406 0.32860 0.33278 0.34244 0.34890 Alpha virt. eigenvalues -- 0.35733 0.36349 0.36846 0.39200 0.41499 Alpha virt. eigenvalues -- 0.42032 0.43899 0.44127 0.44972 0.46186 Alpha virt. eigenvalues -- 0.46263 0.48293 0.49174 0.50481 0.50997 Alpha virt. eigenvalues -- 0.51688 0.52338 0.52463 0.54072 0.54547 Alpha virt. eigenvalues -- 0.54620 0.55736 0.56689 0.57898 0.58574 Alpha virt. eigenvalues -- 0.59549 0.60317 0.61778 0.62240 0.62562 Alpha virt. eigenvalues -- 0.62932 0.63479 0.64281 0.65174 0.65756 Alpha virt. eigenvalues -- 0.65874 0.66541 0.67010 0.67539 0.67850 Alpha virt. eigenvalues -- 0.68909 0.69810 0.70851 0.71026 0.72693 Alpha virt. eigenvalues -- 0.73196 0.74325 0.74508 0.75397 0.75783 Alpha virt. eigenvalues -- 0.76412 0.76622 0.77642 0.77741 0.79496 Alpha virt. eigenvalues -- 0.81071 0.82477 0.84323 0.85142 0.87669 Alpha virt. eigenvalues -- 0.88238 0.89009 0.90123 0.91725 0.92788 Alpha virt. eigenvalues -- 0.94744 0.95217 0.99638 0.99671 1.02191 Alpha virt. eigenvalues -- 1.02689 1.05172 1.05905 1.06747 1.07916 Alpha virt. eigenvalues -- 1.09081 1.10748 1.11253 1.13594 1.15204 Alpha virt. eigenvalues -- 1.15367 1.17056 1.18559 1.18944 1.19761 Alpha virt. eigenvalues -- 1.21046 1.22372 1.23884 1.24147 1.25313 Alpha virt. eigenvalues -- 1.26065 1.26599 1.27454 1.29603 1.30417 Alpha virt. eigenvalues -- 1.32344 1.32966 1.33903 1.35661 1.36949 Alpha virt. eigenvalues -- 1.37553 1.39005 1.39539 1.40570 1.41390 Alpha virt. eigenvalues -- 1.41855 1.42607 1.43515 1.44720 1.46988 Alpha virt. eigenvalues -- 1.48036 1.49609 1.50820 1.51670 1.53018 Alpha virt. eigenvalues -- 1.55482 1.55888 1.57849 1.59210 1.61892 Alpha virt. eigenvalues -- 1.64505 1.67165 1.71058 1.74927 1.76530 Alpha virt. eigenvalues -- 1.80096 1.80341 1.81892 1.83137 1.84139 Alpha virt. eigenvalues -- 1.85763 1.86972 1.88503 1.90876 1.91300 Alpha virt. eigenvalues -- 1.91427 1.93106 1.96641 2.00144 2.01023 Alpha virt. eigenvalues -- 2.02177 2.06223 2.08055 2.09083 2.10389 Alpha virt. eigenvalues -- 2.11564 2.13955 2.15825 2.17834 2.22215 Alpha virt. eigenvalues -- 2.22874 2.23733 2.25028 2.25432 2.26225 Alpha virt. eigenvalues -- 2.27651 2.29777 2.30903 2.32337 2.32505 Alpha virt. eigenvalues -- 2.34689 2.35628 2.36260 2.36825 2.37548 Alpha virt. eigenvalues -- 2.39681 2.40544 2.41105 2.41766 2.42269 Alpha virt. eigenvalues -- 2.43672 2.43824 2.46915 2.49125 2.49940 Alpha virt. eigenvalues -- 2.50647 2.52159 2.53436 2.54882 2.60678 Alpha virt. eigenvalues -- 2.62124 2.64335 2.65963 2.67564 2.70594 Alpha virt. eigenvalues -- 2.71622 2.74004 2.76148 2.76999 2.79029 Alpha virt. eigenvalues -- 2.80130 2.81472 2.83030 2.84292 2.86088 Alpha virt. eigenvalues -- 2.88338 2.90067 2.92360 2.93466 2.96812 Alpha virt. eigenvalues -- 2.97375 2.97689 2.99419 3.03425 3.06183 Alpha virt. eigenvalues -- 3.06724 3.08214 3.15444 3.19753 3.20256 Alpha virt. eigenvalues -- 3.23318 3.25869 3.27333 3.28595 3.30714 Alpha virt. eigenvalues -- 3.33692 3.34538 3.34787 3.35639 3.37537 Alpha virt. eigenvalues -- 3.38640 3.40064 3.41009 3.45469 3.48550 Alpha virt. eigenvalues -- 3.49865 3.50858 3.51826 3.55559 3.56644 Alpha virt. eigenvalues -- 3.57672 3.58296 3.59887 3.61206 3.63185 Alpha virt. eigenvalues -- 3.63591 3.64948 3.66216 3.66636 3.67502 Alpha virt. eigenvalues -- 3.67955 3.68495 3.69171 3.71082 3.74985 Alpha virt. eigenvalues -- 3.75311 3.76192 3.78184 3.78922 3.80517 Alpha virt. eigenvalues -- 3.82358 3.83111 3.83694 3.86975 3.88403 Alpha virt. eigenvalues -- 3.90414 3.96342 3.98570 3.98939 4.01544 Alpha virt. eigenvalues -- 4.04832 4.05906 4.12446 4.17635 4.22262 Alpha virt. eigenvalues -- 4.23066 4.24211 4.24257 4.25488 4.27903 Alpha virt. eigenvalues -- 4.29318 4.29978 4.35662 4.36937 4.38471 Alpha virt. eigenvalues -- 4.41657 4.43025 4.46476 4.51997 4.52345 Alpha virt. eigenvalues -- 4.53964 4.55267 4.60185 4.61516 5.14083 Alpha virt. eigenvalues -- 5.44786 5.81885 6.91851 7.03118 7.08216 Alpha virt. eigenvalues -- 7.20875 7.36875 23.77076 23.87376 23.95306 Alpha virt. eigenvalues -- 24.00416 24.01170 24.01478 24.07540 24.08590 Alpha virt. eigenvalues -- 24.09613 24.14470 50.01687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.619891 -0.005011 -0.132146 -0.022650 0.037123 0.130448 2 C -0.005011 6.682221 -0.916016 -0.091093 -0.063688 0.128559 3 C -0.132146 -0.916016 6.708666 -0.088017 0.112006 -0.238909 4 C -0.022650 -0.091093 -0.088017 6.182890 -0.067026 -0.048969 5 C 0.037123 -0.063688 0.112006 -0.067026 5.028963 0.088732 6 C 0.130448 0.128559 -0.238909 -0.048969 0.088732 5.792275 7 H -0.042382 0.008027 -0.000241 0.021414 -0.043392 0.405629 8 H -0.126053 0.026620 0.010431 0.000623 -0.041689 0.464380 9 O -0.036873 -0.111355 0.132715 -0.017873 0.224625 -0.073685 10 H 0.011799 -0.002786 -0.035330 0.012487 0.042943 -0.013908 11 H 0.015271 -0.040135 0.049595 -0.004174 0.389518 -0.055879 12 H 0.019887 0.023257 -0.154993 0.513905 -0.066896 0.008372 13 H -0.006998 0.020487 -0.052785 0.385805 -0.017896 0.018351 14 H -0.029513 0.002308 0.415487 -0.022956 -0.016376 0.019269 15 H 0.015101 -0.040934 0.396156 -0.025735 0.015738 -0.006694 16 H -0.096557 0.506764 -0.067803 0.007312 0.008887 -0.005687 17 C 0.240081 -0.615695 0.332501 -0.264005 0.150295 -0.102393 18 C -0.135421 0.123404 0.001746 0.058863 -0.005179 -0.020893 19 H 0.001385 -0.041453 0.007684 0.004022 0.000697 -0.001422 20 H -0.003579 0.016132 -0.012798 -0.002155 -0.000244 -0.000400 21 H 0.004038 0.014132 0.005143 0.000850 -0.000151 0.000525 22 C -0.035581 0.082038 -0.061309 0.025103 -0.030543 0.014825 23 H 0.001691 0.040022 0.001606 0.000589 -0.000552 0.000432 24 H 0.009869 -0.017280 -0.010581 0.000562 0.000303 0.002548 25 H -0.009103 -0.017371 0.006991 -0.000225 0.001366 0.000039 26 C -0.029402 0.124202 -0.136192 -0.040977 0.012020 0.019838 27 H -0.015328 0.018253 -0.003132 -0.000064 -0.000364 -0.002061 28 H 0.008388 -0.042582 0.000320 -0.001888 0.000664 0.003078 29 H 0.005011 0.015308 0.004187 0.000539 -0.000230 0.001021 30 H 0.402041 0.022001 -0.031285 0.016985 0.005311 -0.042651 31 H 0.402645 -0.066104 0.025994 -0.006038 0.009231 -0.011205 7 8 9 10 11 12 1 C -0.042382 -0.126053 -0.036873 0.011799 0.015271 0.019887 2 C 0.008027 0.026620 -0.111355 -0.002786 -0.040135 0.023257 3 C -0.000241 0.010431 0.132715 -0.035330 0.049595 -0.154993 4 C 0.021414 0.000623 -0.017873 0.012487 -0.004174 0.513905 5 C -0.043392 -0.041689 0.224625 0.042943 0.389518 -0.066896 6 C 0.405629 0.464380 -0.073685 -0.013908 -0.055879 0.008372 7 H 0.587158 -0.036253 -0.003426 0.000283 -0.005901 0.000001 8 H -0.036253 0.596373 0.007021 -0.000670 -0.007142 -0.003058 9 O -0.003426 0.007021 8.124153 0.240696 -0.050381 0.006382 10 H 0.000283 -0.000670 0.240696 0.497923 -0.008301 0.000164 11 H -0.005901 -0.007142 -0.050381 -0.008301 0.658461 -0.007297 12 H 0.000001 -0.003058 0.006382 0.000164 -0.007297 0.587589 13 H -0.000465 -0.000129 -0.013228 0.003559 -0.009408 -0.037310 14 H -0.000038 -0.000408 -0.002154 0.001225 -0.000336 0.008308 15 H 0.000134 -0.000038 -0.001223 -0.000217 -0.000404 -0.007498 16 H 0.000090 0.001697 -0.000319 0.000068 -0.000275 0.001923 17 C -0.001849 -0.004452 0.002116 -0.000240 0.000533 -0.009139 18 C -0.000114 0.001011 0.002273 0.000501 0.000160 0.000327 19 H -0.000001 0.000002 0.000002 -0.000002 -0.000000 0.000020 20 H 0.000001 0.000014 0.000001 0.000000 -0.000000 0.000035 21 H -0.000001 -0.000000 -0.000001 0.000000 0.000000 -0.000008 22 C 0.000248 0.000363 0.000545 -0.000499 0.000316 0.000133 23 H -0.000003 0.000002 0.000004 0.000000 0.000000 0.000002 24 H 0.000007 -0.000005 -0.000104 -0.000005 -0.000002 0.000005 25 H -0.000003 0.000004 -0.000223 0.000010 -0.000002 -0.000007 26 C 0.000003 -0.000749 -0.000756 -0.000326 -0.000012 0.000702 27 H 0.000011 0.000043 -0.000000 0.000000 -0.000001 0.000012 28 H 0.000034 0.000029 0.000010 0.000000 -0.000000 0.000004 29 H -0.000002 -0.000009 -0.000001 0.000000 0.000000 0.000000 30 H -0.005159 0.008032 0.001914 -0.000466 -0.000231 -0.000443 31 H -0.005612 -0.008138 -0.000272 0.000088 -0.000243 -0.000055 13 14 15 16 17 18 1 C -0.006998 -0.029513 0.015101 -0.096557 0.240081 -0.135421 2 C 0.020487 0.002308 -0.040934 0.506764 -0.615695 0.123404 3 C -0.052785 0.415487 0.396156 -0.067803 0.332501 0.001746 4 C 0.385805 -0.022956 -0.025735 0.007312 -0.264005 0.058863 5 C -0.017896 -0.016376 0.015738 0.008887 0.150295 -0.005179 6 C 0.018351 0.019269 -0.006694 -0.005687 -0.102393 -0.020893 7 H -0.000465 -0.000038 0.000134 0.000090 -0.001849 -0.000114 8 H -0.000129 -0.000408 -0.000038 0.001697 -0.004452 0.001011 9 O -0.013228 -0.002154 -0.001223 -0.000319 0.002116 0.002273 10 H 0.003559 0.001225 -0.000217 0.000068 -0.000240 0.000501 11 H -0.009408 -0.000336 -0.000404 -0.000275 0.000533 0.000160 12 H -0.037310 0.008308 -0.007498 0.001923 -0.009139 0.000327 13 H 0.616918 -0.005887 -0.006276 -0.000083 -0.001272 -0.000386 14 H -0.005887 0.582592 -0.043093 0.008597 -0.036748 0.009278 15 H -0.006276 -0.043093 0.617700 -0.007962 0.020977 -0.017186 16 H -0.000083 0.008597 -0.007962 0.649638 -0.069995 -0.002002 17 C -0.001272 -0.036748 0.020977 -0.069995 5.724000 -0.044750 18 C -0.000386 0.009278 -0.017186 -0.002002 -0.044750 5.578667 19 H 0.000030 -0.000168 -0.001514 0.000035 -0.011541 0.417002 20 H 0.000013 0.000108 0.000201 0.003107 -0.037556 0.406900 21 H -0.000002 -0.000127 0.000158 -0.000116 -0.016762 0.404393 22 C 0.000382 -0.003817 -0.002990 0.007692 0.167769 -0.125890 23 H -0.000003 0.000012 -0.000162 -0.000224 -0.040249 -0.020363 24 H -0.000003 0.000395 0.000069 -0.000183 -0.010744 0.017821 25 H 0.000032 -0.000802 -0.000752 -0.000258 -0.006516 -0.007381 26 C -0.000281 -0.000665 -0.001677 -0.007363 0.038647 -0.081396 27 H 0.000001 0.000038 0.000015 0.003040 -0.035949 -0.015639 28 H -0.000000 0.000028 0.000022 -0.000031 -0.010944 0.019623 29 H -0.000001 -0.000004 -0.000044 -0.000125 -0.017758 -0.023843 30 H -0.000069 0.001028 -0.000104 0.008084 -0.037118 -0.001068 31 H 0.000136 -0.000091 -0.000492 -0.006837 0.014135 -0.000514 19 20 21 22 23 24 1 C 0.001385 -0.003579 0.004038 -0.035581 0.001691 0.009869 2 C -0.041453 0.016132 0.014132 0.082038 0.040022 -0.017280 3 C 0.007684 -0.012798 0.005143 -0.061309 0.001606 -0.010581 4 C 0.004022 -0.002155 0.000850 0.025103 0.000589 0.000562 5 C 0.000697 -0.000244 -0.000151 -0.030543 -0.000552 0.000303 6 C -0.001422 -0.000400 0.000525 0.014825 0.000432 0.002548 7 H -0.000001 0.000001 -0.000001 0.000248 -0.000003 0.000007 8 H 0.000002 0.000014 -0.000000 0.000363 0.000002 -0.000005 9 O 0.000002 0.000001 -0.000001 0.000545 0.000004 -0.000104 10 H -0.000002 0.000000 0.000000 -0.000499 0.000000 -0.000005 11 H -0.000000 -0.000000 0.000000 0.000316 0.000000 -0.000002 12 H 0.000020 0.000035 -0.000008 0.000133 0.000002 0.000005 13 H 0.000030 0.000013 -0.000002 0.000382 -0.000003 -0.000003 14 H -0.000168 0.000108 -0.000127 -0.003817 0.000012 0.000395 15 H -0.001514 0.000201 0.000158 -0.002990 -0.000162 0.000069 16 H 0.000035 0.003107 -0.000116 0.007692 -0.000224 -0.000183 17 C -0.011541 -0.037556 -0.016762 0.167769 -0.040249 -0.010744 18 C 0.417002 0.406900 0.404393 -0.125890 -0.020363 0.017821 19 H 0.571200 -0.031962 -0.030685 -0.022460 0.000025 0.000077 20 H -0.031962 0.563431 -0.030158 0.025252 -0.000021 -0.000474 21 H -0.030685 -0.030158 0.562378 -0.013700 0.002250 0.000033 22 C -0.022460 0.025252 -0.013700 5.409083 0.413477 0.394907 23 H 0.000025 -0.000021 0.002250 0.413477 0.562435 -0.030639 24 H 0.000077 -0.000474 0.000033 0.394907 -0.030639 0.559940 25 H 0.001953 -0.000137 0.000210 0.391322 -0.031052 -0.030916 26 C 0.019830 -0.015212 -0.024427 -0.127138 -0.019770 -0.007940 27 H -0.000089 0.001228 0.000026 0.025889 -0.000009 -0.000147 28 H -0.000500 -0.000083 0.000233 -0.022609 0.000004 0.001977 29 H 0.000243 0.000020 0.002864 -0.015109 0.002244 0.000217 30 H 0.000027 0.000036 -0.000003 -0.002035 -0.000017 -0.000532 31 H 0.000017 0.000024 -0.000045 -0.005291 -0.000146 -0.000844 25 26 27 28 29 30 1 C -0.009103 -0.029402 -0.015328 0.008388 0.005011 0.402041 2 C -0.017371 0.124202 0.018253 -0.042582 0.015308 0.022001 3 C 0.006991 -0.136192 -0.003132 0.000320 0.004187 -0.031285 4 C -0.000225 -0.040977 -0.000064 -0.001888 0.000539 0.016985 5 C 0.001366 0.012020 -0.000364 0.000664 -0.000230 0.005311 6 C 0.000039 0.019838 -0.002061 0.003078 0.001021 -0.042651 7 H -0.000003 0.000003 0.000011 0.000034 -0.000002 -0.005159 8 H 0.000004 -0.000749 0.000043 0.000029 -0.000009 0.008032 9 O -0.000223 -0.000756 -0.000000 0.000010 -0.000001 0.001914 10 H 0.000010 -0.000326 0.000000 0.000000 0.000000 -0.000466 11 H -0.000002 -0.000012 -0.000001 -0.000000 0.000000 -0.000231 12 H -0.000007 0.000702 0.000012 0.000004 0.000000 -0.000443 13 H 0.000032 -0.000281 0.000001 -0.000000 -0.000001 -0.000069 14 H -0.000802 -0.000665 0.000038 0.000028 -0.000004 0.001028 15 H -0.000752 -0.001677 0.000015 0.000022 -0.000044 -0.000104 16 H -0.000258 -0.007363 0.003040 -0.000031 -0.000125 0.008084 17 C -0.006516 0.038647 -0.035949 -0.010944 -0.017758 -0.037118 18 C -0.007381 -0.081396 -0.015639 0.019623 -0.023843 -0.001068 19 H 0.001953 0.019830 -0.000089 -0.000500 0.000243 0.000027 20 H -0.000137 -0.015212 0.001228 -0.000083 0.000020 0.000036 21 H 0.000210 -0.024427 0.000026 0.000233 0.002864 -0.000003 22 C 0.391322 -0.127138 0.025889 -0.022609 -0.015109 -0.002035 23 H -0.031052 -0.019770 -0.000009 0.000004 0.002244 -0.000017 24 H -0.030916 -0.007940 -0.000147 0.001977 0.000217 -0.000532 25 H 0.566020 0.018668 -0.000482 0.000082 0.000038 0.000188 26 C 0.018668 5.577541 0.404723 0.420703 0.404526 0.008909 27 H -0.000482 0.404723 0.563243 -0.031718 -0.030264 0.000110 28 H 0.000082 0.420703 -0.031718 0.567842 -0.030567 -0.000312 29 H 0.000038 0.404526 -0.030264 -0.030567 0.563033 -0.000128 30 H 0.000188 0.008909 0.000110 -0.000312 -0.000128 0.567658 31 H 0.000079 -0.014478 0.000183 -0.001568 0.000202 -0.041157 31 1 C 0.402645 2 C -0.066104 3 C 0.025994 4 C -0.006038 5 C 0.009231 6 C -0.011205 7 H -0.005612 8 H -0.008138 9 O -0.000272 10 H 0.000088 11 H -0.000243 12 H -0.000055 13 H 0.000136 14 H -0.000091 15 H -0.000492 16 H -0.006837 17 C 0.014135 18 C -0.000514 19 H 0.000017 20 H 0.000024 21 H -0.000045 22 C -0.005291 23 H -0.000146 24 H -0.000844 25 H 0.000079 26 C -0.014478 27 H 0.000183 28 H -0.001568 29 H 0.000202 30 H -0.041157 31 H 0.618847 Mulliken charges: 1 1 C -0.198074 2 C 0.217768 3 C -0.269691 4 C -0.528106 5 C 0.225802 6 C -0.473565 7 H 0.121800 8 H 0.112147 9 O -0.430583 10 H 0.251005 11 H 0.076268 12 H 0.115674 13 H 0.106770 14 H 0.114508 15 H 0.098724 16 H 0.058885 17 C 0.684621 18 C -0.539942 19 H 0.117544 20 H 0.118276 21 H 0.118953 22 C -0.490374 23 H 0.118416 24 H 0.121670 25 H 0.118230 26 C -0.541549 27 H 0.118431 28 H 0.119762 29 H 0.118631 30 H 0.120451 31 H 0.097551 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019928 2 C 0.276653 3 C -0.056459 4 C -0.305662 5 C 0.302070 6 C -0.239617 9 O -0.179579 17 C 0.684621 18 C -0.185169 22 C -0.132059 26 C -0.184725 Electronic spatial extent (au): = 2121.4328 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3029 Y= -1.1180 Z= -0.9339 Tot= 1.4879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.4781 YY= -72.0236 ZZ= -73.7677 XY= 4.4451 XZ= 1.8511 YZ= -2.0643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9450 YY= 0.3996 ZZ= -1.3446 XY= 4.4451 XZ= 1.8511 YZ= -2.0643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3730 YYY= 0.1138 ZZZ= 0.9208 XYY= -10.7252 XXY= -16.0594 XXZ= 1.4356 XZZ= -5.5763 YZZ= -3.0057 YYZ= 4.3029 XYZ= 7.4715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.9081 YYYY= -579.1411 ZZZZ= -397.6261 XXXY= 58.9225 XXXZ= -10.8291 YYYX= 2.1500 YYYZ= -1.7344 ZZZX= -19.3359 ZZZY= -5.3601 XXYY= -421.8762 XXZZ= -395.4613 YYZZ= -163.2440 XXYZ= -26.5058 YYXZ= -8.5760 ZZXY= 11.5488 N-N= 6.953132792602D+02 E-N=-2.478960470249D+03 KE= 4.662909844235D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C10H20O1\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C10H20O UW-Boot camp cis-4-tertbutylcyclohexanol\\0,1\C\C,1,1.541710744\C,2,1.5416998, 1,108.683228\C,3,1.533977225,2,111.9338925,1,56.1141419,0\C,4,1.530380 99,3,112.7081893,2,-55.63928145,0\C,1,1.534351761,2,112.0826999,3,-56. 10274269,0\H,6,1.093062966,1,110.3112775,2,177.5681469,0\H,6,1.0957860 01,1,109.690524,2,-64.82672895,0\O,5,1.437086266,6,106.9286163,1,69.78 892161,0\H,9,0.963419671,5,108.6620329,6,-179.0678318,0\H,5,1.09800446 8,6,109.1135221,1,-172.6563586,0\H,4,1.096542231,3,109.779605,2,64.967 88574,0\H,4,1.096491276,3,110.2059633,2,-178.4730958,0\H,3,1.093564642 ,2,109.5592638,1,-64.69264648,0\H,3,1.091555343,2,110.8763419,1,177.57 60654,0\H,2,1.100733536,1,106.9009387,6,58.88522645,0\C,2,1.56652954,1 ,114.3553844,6,174.9542941,0\C,17,1.541800137,2,109.7916539,1,-175.561 5325,0\H,18,1.091180263,17,112.333599,2,-67.06928204,0\H,18,1.09419541 8,17,111.2125536,2,54.08293617,0\H,18,1.093207129,17,110.2706701,2,173 .3805282,0\C,17,1.539770867,2,112.3838645,1,63.30705213,0\H,22,1.09358 9281,17,110.0900649,2,-179.6863727,0\H,22,1.091891451,17,111.8992299,2 ,-60.31326213,0\H,22,1.09203473,17,111.9136226,2,60.99356324,0\C,17,1. 541729132,2,109.7565751,1,-57.76811349,0\H,26,1.094185253,17,111.21910 38,2,-53.85572111,0\H,26,1.091026917,17,112.2963867,2,67.275529,0\H,26 ,1.093214273,17,110.258998,2,-173.1594769,0\H,1,1.093088779,2,109.7908 428,3,64.80011076,0\H,1,1.091517388,2,110.7571746,3,-177.355968,0\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-468.4884444\RMSD=8.926e-09\Dipole= 0.2090556,0.3772985,0.3957406\Quadrupole=3.0622768,0.473551,-3.5358278 ,1.2710344,1.6598824,-0.7342591\PG=C01 [X(C10H20O1)]\\@ The archive entry for this job was punched. Sorry, no quote for you today! Job cpu time: 0 days 1 hours 5 minutes 50.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 44.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:13:26 2021.