Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672899/Gau-7540.inp" -scrdir="/scratch/webmo-13362/672899/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7541. 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 trans-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 H 5 B8 6 A7 1 D6 0 O 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 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 1.54191 B2 1.54181 B3 1.53493 B4 1.52652 B5 1.53412 B6 1.0931 B7 1.09562 B8 1.10077 B9 1.43204 B10 0.96366 B11 1.09565 B12 1.09637 B13 1.09586 B14 1.0912 B15 1.09964 B16 1.56676 B17 1.53992 B18 1.09217 B19 1.09346 B20 1.09209 B21 1.54184 B22 1.09121 B23 1.09404 B24 1.09314 B25 1.54179 B26 1.09403 B27 1.09111 B28 1.09315 B29 1.09588 B30 1.09109 A1 108.9149 A2 111.97542 A3 111.70947 A4 112.31914 A5 110.54691 A6 110.11596 A7 108.60539 A8 107.40724 A9 108.73567 A10 110.08893 A11 109.88137 A12 109.60938 A13 110.8383 A14 106.69801 A15 114.34441 A16 112.48859 A17 111.96772 A18 110.06899 A19 111.95734 A20 109.76021 A21 112.33283 A22 111.22033 A23 110.26113 A24 109.7349 A25 111.22391 A26 112.31604 A27 110.25336 A28 109.56871 A29 110.72118 D1 55.14808 D2 -56.43866 D3 -55.0904 D4 178.21671 D5 -64.00248 D6 64.40156 D7 -177.73539 D8 178.8563 D9 63.83048 D10 -178.72788 D11 -65.96561 D12 176.80134 D13 59.71396 D14 175.73345 D15 63.36263 D16 60.85037 D17 -179.9035 D18 -60.64371 D19 -175.52422 D20 -67.29088 D21 53.86632 D22 173.16746 D23 -57.72923 D24 -53.7952 D25 67.34202 D26 -173.10524 D27 66.24268 D28 -176.66507 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 1.541913 3 6 0 1.458557 0.000000 2.041712 4 6 0 2.265606 1.168095 1.458412 5 6 0 2.243413 1.163220 -0.067943 6 6 0 0.812178 1.163814 -0.582605 7 1 0 0.819060 1.118017 -1.674727 8 1 0 0.351375 2.119289 -0.308537 9 1 0 2.745450 0.251864 -0.427235 10 8 0 2.898795 2.309079 -0.623124 11 1 0 3.804173 2.337406 -0.294284 12 1 0 1.851148 2.121594 1.804112 13 1 0 3.300540 1.122218 1.817336 14 1 0 1.942765 -0.942802 1.763194 15 1 0 1.495696 0.056904 3.130795 16 1 0 -0.441871 0.956105 1.857870 17 6 0 -0.901731 -1.106571 2.187764 18 6 0 -0.420936 -2.529836 1.849381 19 1 0 0.591065 -2.716950 2.215009 20 1 0 -1.077305 -3.268760 2.317174 21 1 0 -0.432269 -2.719811 0.774001 22 6 0 -0.912820 -0.940924 3.720642 23 1 0 0.060016 -1.152081 4.167567 24 1 0 -1.202764 0.074350 4.007142 25 1 0 -1.632370 -1.629904 4.170659 26 6 0 -2.354363 -0.946730 1.696426 27 1 0 -2.722203 0.068628 1.871463 28 1 0 -2.457937 -1.163401 0.632072 29 1 0 -3.013168 -1.634542 2.232960 30 1 0 0.415989 -0.945079 -0.367050 31 1 0 -1.018786 0.059366 -0.386051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541913 0.000000 3 C 2.509179 1.541813 0.000000 4 C 2.936730 2.550371 1.534931 0.000000 5 C 2.527963 2.996267 2.533718 1.526525 0.000000 6 C 1.534120 2.554931 2.942671 2.505638 1.520957 7 H 2.173829 3.502512 3.933299 3.451313 2.147691 8 H 2.170264 2.835315 3.352746 2.773294 2.133486 9 H 2.789885 3.387990 2.795573 2.150673 1.100773 10 O 3.758077 4.292114 3.808869 2.456739 1.432042 11 H 4.474572 4.827713 4.052438 2.608911 1.966193 12 H 3.344059 2.827836 2.170655 1.095648 2.139379 13 H 3.931367 3.496969 2.168552 1.096366 2.161823 14 H 2.787843 2.170755 1.095859 2.157083 2.806917 15 H 3.470191 2.182864 1.091201 2.150435 3.466258 16 H 2.135665 1.099643 2.135312 2.744984 3.310952 17 C 2.612265 1.566762 2.610898 3.967126 4.486881 18 C 3.161877 2.582981 3.157460 4.587490 4.941007 19 H 3.554918 2.860810 2.857340 4.297686 4.795607 20 H 4.149057 3.527946 4.146235 5.621228 6.029792 21 H 2.860647 2.859006 3.546785 4.781502 4.790205 22 C 3.944839 2.542723 3.054107 4.434866 5.361213 23 H 4.324293 2.867918 2.793290 4.193730 5.297867 24 H 4.184418 2.743998 3.309241 4.440934 5.446843 25 H 4.766090 3.497360 4.091801 5.511742 6.386625 26 C 3.052406 2.542282 3.943841 5.086576 5.357652 27 H 3.304160 2.742937 4.184788 5.124225 5.442129 28 H 2.791858 2.867537 4.321980 5.332033 5.292058 29 H 4.091090 3.496921 4.764937 6.026621 6.383829 30 H 1.095877 2.170336 2.789670 3.349463 2.806041 31 H 1.091093 2.181397 3.469119 3.926647 3.458559 6 7 8 9 10 6 C 0.000000 7 H 1.093103 0.000000 8 H 1.095621 1.757199 0.000000 9 H 2.143206 2.453046 3.038578 0.000000 10 O 2.380598 2.617211 2.573779 2.072201 0.000000 11 H 3.226838 3.507624 3.459710 2.342660 0.963663 12 H 2.773666 3.764929 2.590870 3.045419 2.650319 13 H 3.457368 4.283954 3.769756 2.470575 2.743335 14 H 3.349453 4.162811 4.025046 2.620975 4.145267 15 H 3.934690 4.967579 4.170361 3.776172 4.597052 16 H 2.751672 3.754384 2.583710 3.984554 4.375605 17 C 3.970778 4.777944 4.267080 4.688869 5.831960 18 C 4.591097 5.221471 5.183381 4.790286 6.367809 19 H 4.789140 5.467083 5.460306 4.520696 6.216236 20 H 5.623751 6.226980 6.161700 5.877076 7.454328 21 H 4.297856 4.721336 5.020246 4.513504 6.191742 22 C 5.091510 6.028984 5.215111 5.657788 6.630176 23 H 5.337907 6.313628 5.551780 5.504074 6.556601 24 H 5.129591 6.120511 5.022172 5.940001 6.576942 25 H 6.031102 6.908626 6.168864 6.621706 7.682929 26 C 4.435692 5.069365 4.554269 5.652845 6.601233 27 H 4.440015 5.120276 4.290046 5.934039 6.545090 28 H 4.193449 4.611388 4.421881 5.495483 6.506014 29 H 5.512846 6.126383 5.645406 6.617918 7.659025 30 H 2.156585 2.475651 3.065607 2.619672 4.101151 31 H 2.147293 2.481754 2.475203 3.769380 4.523810 11 12 13 14 15 11 H 0.000000 12 H 2.874743 0.000000 13 H 2.487824 1.760587 0.000000 14 H 4.296256 3.066039 2.472001 0.000000 15 H 4.718148 2.479794 2.473363 1.752032 0.000000 16 H 4.956677 2.572779 3.746315 3.049803 2.486577 17 C 6.337750 4.259881 4.771142 2.880666 2.826772 18 C 6.792414 5.176892 5.214202 2.848366 3.465072 19 H 6.493622 5.016788 4.715783 2.275705 3.057988 20 H 7.878936 6.155890 6.220614 3.851986 4.282798 21 H 6.683121 5.451084 5.457434 3.126827 4.120882 22 C 7.008359 4.548805 5.062759 3.462076 2.672926 23 H 6.789944 4.417128 4.604022 3.060972 2.144229 24 H 6.978045 4.286132 5.115958 3.995530 2.837248 25 H 8.076587 5.639963 6.119306 4.364583 3.702896 26 C 7.257826 5.206970 6.022715 4.297649 4.229380 27 H 7.240953 5.013456 6.114443 4.774583 4.401901 28 H 7.233796 5.543743 6.307849 4.549097 4.833630 29 H 8.284894 6.160685 6.901838 5.025978 4.898669 30 H 4.718028 4.022202 4.167240 2.620876 3.795347 31 H 5.334681 4.157658 4.963985 3.793993 4.323290 16 17 18 19 20 16 H 0.000000 17 C 2.138909 0.000000 18 C 3.486013 1.539918 0.000000 19 H 3.832210 2.196019 1.092173 0.000000 20 H 4.297001 2.173162 1.093462 1.760224 0.000000 21 H 3.832390 2.195828 1.092090 1.767406 1.760341 22 C 2.700080 1.541842 2.503639 2.771799 2.723159 23 H 3.167181 2.201511 2.739254 2.557990 3.032785 24 H 2.444549 2.189825 3.471162 3.771063 3.748081 25 H 3.667931 2.177058 2.768714 3.154346 2.535616 26 C 2.702679 1.541786 2.503549 3.475364 2.721769 27 H 2.446981 2.189808 3.471071 4.342259 3.747333 28 H 3.171657 2.201178 2.738313 3.770360 3.029563 29 H 3.669293 2.176916 2.769178 3.763299 2.534822 30 H 3.049703 2.879156 2.850345 3.136433 3.851555 31 H 2.484382 2.828010 3.472542 4.130989 4.288038 21 22 23 24 25 21 H 0.000000 22 C 3.475350 0.000000 23 H 3.770466 1.091210 0.000000 24 H 4.342142 1.094043 1.767621 0.000000 25 H 3.763698 1.093143 1.758549 1.765157 0.000000 26 C 2.772928 2.485062 3.460916 2.776364 2.666426 27 H 3.771420 2.777144 3.808276 2.621040 3.059256 28 H 2.558493 3.460658 4.340501 3.807701 3.663439 29 H 3.157120 2.665664 3.663323 3.057056 2.379348 30 H 2.274030 4.298253 4.553276 4.774217 5.025491 31 H 3.068150 4.228090 4.833928 4.397070 4.898339 26 27 28 29 30 26 C 0.000000 27 H 1.094028 0.000000 28 H 1.091111 1.767434 0.000000 29 H 1.093150 1.765256 1.758721 0.000000 30 H 3.454386 3.985823 3.050468 4.358271 0.000000 31 H 2.670713 2.828089 2.145434 3.702176 1.751528 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 -0.277576 1.255123 0.201386 2 6 0 0.458671 0.000919 -0.310871 3 6 0 -0.280422 -1.254046 0.195086 4 6 0 -1.763437 -1.245869 -0.200659 5 6 0 -2.474609 0.008577 0.300217 6 6 0 -1.761265 1.259740 -0.188703 7 1 0 -2.261342 2.143953 0.214986 8 1 0 -1.864222 1.307444 -1.278432 9 1 0 -2.465047 0.006329 1.400946 10 8 0 -3.829897 0.082044 -0.156446 11 1 0 -4.295888 -0.712007 0.128127 12 1 0 -1.862135 -1.283394 -1.291207 13 1 0 -2.259762 -2.139953 0.194682 14 1 0 -0.202478 -1.311711 1.286647 15 1 0 0.182385 -2.161364 -0.196453 16 1 0 0.362667 0.003539 -1.406312 17 6 0 2.000077 -0.002896 -0.030165 18 6 0 2.324632 -0.011183 1.475140 19 1 0 1.927105 -0.897763 1.973928 20 1 0 3.407711 -0.011891 1.625467 21 1 0 1.926654 0.869617 1.983536 22 6 0 2.645354 -1.242852 -0.680860 23 1 0 2.326556 -2.172843 -0.207338 24 1 0 2.399832 -1.304484 -1.745215 25 1 0 3.733930 -1.192213 -0.594842 26 6 0 2.648447 1.242174 -0.667755 27 1 0 2.401872 1.316517 -1.731038 28 1 0 2.332731 2.167588 -0.183549 29 1 0 3.736950 1.187106 -0.583454 30 1 0 -0.194881 1.309147 1.292802 31 1 0 0.187310 2.161916 -0.188604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2385626 0.5949726 0.5401397 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 686.9534383938 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= 4.12D-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) = -468.489478598 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 0.87159915D+02 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= 3.62D+01 1.36D+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= 7.41D-02 8.85D-02. 3 vectors produced by pass 2 Test12= 5.47D-13 3.33D-08 XBig12= 2.14D-04 4.77D-03. 3 vectors produced by pass 3 Test12= 5.47D-13 3.33D-08 XBig12= 5.37D-07 1.13D-04. 3 vectors produced by pass 4 Test12= 5.47D-13 3.33D-08 XBig12= 7.93D-10 4.71D-06. 3 vectors produced by pass 5 Test12= 5.47D-13 3.33D-08 XBig12= 1.11D-12 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 154.2493 Anisotropy = 14.9950 XX= 155.5322 YX= -7.4028 ZX= 0.6979 XY= -4.0752 YY= 158.7736 ZY= 4.9977 XZ= -2.2253 YZ= 4.3183 ZZ= 148.4421 Eigenvalues: 146.3899 152.1121 164.2459 2 C Isotropic = 130.4141 Anisotropy = 30.1219 XX= 142.4503 YX= -0.1631 ZX= 8.3170 XY= -0.1744 YY= 112.4499 ZY= -0.0251 XZ= 13.0229 YZ= -0.0787 ZZ= 136.3420 Eigenvalues: 112.4489 128.2979 150.4953 3 C Isotropic = 154.2839 Anisotropy = 16.3659 XX= 155.8091 YX= 7.8828 ZX= 0.5670 XY= 4.5038 YY= 159.6761 ZY= -4.7067 XZ= -2.0335 YZ= -4.4129 ZZ= 147.3665 Eigenvalues: 145.6613 151.9960 165.1945 4 C Isotropic = 141.4220 Anisotropy = 25.5920 XX= 149.2706 YX= -7.6625 ZX= 4.2968 XY= -15.5877 YY= 142.5215 ZY= 8.1446 XZ= -3.4744 YZ= 4.4856 ZZ= 132.4739 Eigenvalues: 127.5701 138.2126 158.4833 5 C Isotropic = 106.5011 Anisotropy = 56.6222 XX= 133.3867 YX= -1.3964 ZX= 18.6340 XY= -0.7668 YY= 90.4940 ZY= 2.0769 XZ= 27.3315 YZ= 2.5443 ZZ= 95.6225 Eigenvalues: 83.7893 91.4647 144.2492 6 C Isotropic = 145.9351 Anisotropy = 19.0695 XX= 151.8332 YX= 6.5842 ZX= 5.0860 XY= 11.8683 YY= 145.6698 ZY= -7.0106 XZ= -1.6227 YZ= -3.5871 ZZ= 140.3023 Eigenvalues: 134.2609 144.8963 158.6481 7 H Isotropic = 29.9007 Anisotropy = 8.3944 XX= 30.9999 YX= -2.7400 ZX= -0.8761 XY= -3.1664 YY= 33.0061 ZY= 1.8288 XZ= -0.5821 YZ= 1.8351 ZZ= 25.6960 Eigenvalues: 25.2624 28.9427 35.4969 8 H Isotropic = 30.7380 Anisotropy = 6.3555 XX= 30.9594 YX= -0.5060 ZX= 2.2452 XY= -0.9898 YY= 28.9903 ZY= -3.2492 XZ= 1.5689 YZ= -2.5367 ZZ= 32.2644 Eigenvalues: 27.2711 29.9680 34.9751 9 H Isotropic = 28.3041 Anisotropy = 4.2353 XX= 30.6948 YX= 0.1099 ZX= 0.1235 XY= -0.2679 YY= 24.0176 ZY= 0.1465 XZ= -1.3871 YZ= 0.0190 ZZ= 30.2000 Eigenvalues: 24.0157 29.7690 31.1277 10 O Isotropic = 253.0444 Anisotropy = 73.0930 XX= 288.0651 YX= 18.8245 ZX= 0.3043 XY= 29.0883 YY= 259.5315 ZY= -4.4360 XZ= 2.4906 YZ= -12.0679 ZZ= 211.5365 Eigenvalues: 209.7377 247.6224 301.7731 11 H Isotropic = 31.7849 Anisotropy = 16.9309 XX= 37.0413 YX= 7.6360 ZX= -1.6024 XY= 6.5036 YY= 33.3712 ZY= -4.0690 XZ= -0.9026 YZ= -3.0450 ZZ= 24.9422 Eigenvalues: 23.4700 28.8126 43.0722 12 H Isotropic = 30.6495 Anisotropy = 6.0813 XX= 31.0391 YX= 0.6509 ZX= 2.0719 XY= 1.2539 YY= 29.0137 ZY= 3.1325 XZ= 1.5420 YZ= 2.3884 ZZ= 31.8957 Eigenvalues: 27.3359 29.9089 34.7037 13 H Isotropic = 30.2316 Anisotropy = 7.7289 XX= 31.4740 YX= 2.4864 ZX= -0.6939 XY= 3.0277 YY= 33.0556 ZY= -1.5290 XZ= -0.2469 YZ= -1.5625 ZZ= 26.1653 Eigenvalues: 25.8314 29.4792 35.3842 14 H Isotropic = 30.8910 Anisotropy = 5.3339 XX= 32.1720 YX= 0.9856 ZX= 1.5235 XY= 0.8965 YY= 28.2087 ZY= -3.6354 XZ= 1.0558 YZ= -3.2025 ZZ= 32.2924 Eigenvalues: 25.9265 32.2996 34.4470 15 H Isotropic = 30.1744 Anisotropy = 7.1397 XX= 32.7931 YX= -0.7655 ZX= -1.0569 XY= -1.5899 YY= 33.8552 ZY= 1.8738 XZ= -0.6089 YZ= 1.5129 ZZ= 23.8749 Eigenvalues: 23.5517 32.0373 34.9342 16 H Isotropic = 31.0088 Anisotropy = 2.9973 XX= 32.4058 YX= 0.0245 ZX= -0.3123 XY= -0.0208 YY= 27.6987 ZY= 0.0023 XZ= -0.1400 YZ= 0.0114 ZZ= 32.9219 Eigenvalues: 27.6987 32.3207 33.0070 17 C Isotropic = 144.6250 Anisotropy = 12.0211 XX= 152.5827 YX= -0.0039 ZX= -2.5508 XY= -0.0271 YY= 139.8929 ZY= 0.0012 XZ= 0.9593 YZ= 0.0240 ZZ= 141.3994 Eigenvalues: 139.8928 141.3431 152.6391 18 C Isotropic = 160.7469 Anisotropy = 37.0678 XX= 146.5831 YX= 0.0389 ZX= 7.0015 XY= 0.0390 YY= 150.5141 ZY= -0.1872 XZ= -0.0117 YZ= -0.2058 ZZ= 185.1434 Eigenvalues: 146.2681 150.5137 185.4587 19 H Isotropic = 31.1544 Anisotropy = 7.8118 XX= 29.7386 YX= 1.1208 ZX= 1.1227 XY= 1.5346 YY= 30.1748 ZY= -3.4706 XZ= 0.2248 YZ= -4.8613 ZZ= 33.5497 Eigenvalues: 26.6580 30.4428 36.3622 20 H Isotropic = 31.3965 Anisotropy = 9.0352 XX= 34.9248 YX= -0.0036 ZX= 3.4038 XY= -0.0214 YY= 27.7277 ZY= -0.0273 XZ= 4.2587 YZ= -0.0244 ZZ= 31.5370 Eigenvalues: 27.7275 29.0421 37.4200 21 H Isotropic = 31.1273 Anisotropy = 7.8035 XX= 29.7029 YX= -1.1103 ZX= 1.1121 XY= -1.5629 YY= 30.0660 ZY= 3.4185 XZ= 0.2101 YZ= 4.8204 ZZ= 33.6128 Eigenvalues: 26.6389 30.4133 36.3296 22 C Isotropic = 152.1252 Anisotropy = 46.5988 XX= 144.5822 YX= -16.5390 ZX= -7.5258 XY= -14.1344 YY= 163.2787 ZY= 18.8253 XZ= -3.5115 YZ= 20.0723 ZZ= 148.5147 Eigenvalues: 132.4360 140.7486 183.1911 23 H Isotropic = 30.7183 Anisotropy = 7.4979 XX= 30.1896 YX= -1.4982 ZX= -0.9995 XY= -0.3584 YY= 35.5571 ZY= -0.9632 XZ= -0.8921 YZ= 0.2679 ZZ= 26.4082 Eigenvalues: 26.1519 30.2860 35.7169 24 H Isotropic = 31.2288 Anisotropy = 8.5929 XX= 29.3280 YX= -1.0589 ZX= -1.7992 XY= -0.7031 YY= 29.6398 ZY= 4.3129 XZ= -0.7957 YZ= 3.0198 ZZ= 34.7185 Eigenvalues: 27.6959 29.0331 36.9574 25 H Isotropic = 31.2155 Anisotropy = 9.0093 XX= 35.8542 YX= -2.2679 ZX= -1.0534 XY= -3.4826 YY= 29.7534 ZY= 0.8929 XZ= -1.3143 YZ= 0.9449 ZZ= 28.0391 Eigenvalues: 27.6388 28.7861 37.2218 26 C Isotropic = 152.1565 Anisotropy = 46.3661 XX= 144.7816 YX= 16.6332 ZX= -7.3664 XY= 14.0536 YY= 163.5914 ZY= -18.5709 XZ= -3.4359 YZ= -19.8033 ZZ= 148.0965 Eigenvalues: 132.5846 140.8177 183.0673 27 H Isotropic = 31.2230 Anisotropy = 8.6018 XX= 29.3278 YX= 1.0996 ZX= -1.7864 XY= 0.7036 YY= 29.7058 ZY= -4.3662 XZ= -0.7979 YZ= -3.0817 ZZ= 34.6355 Eigenvalues: 27.6806 29.0309 36.9576 28 H Isotropic = 30.6957 Anisotropy = 7.5069 XX= 30.1682 YX= 1.5432 ZX= -0.9763 XY= 0.3690 YY= 35.5255 ZY= 1.0680 XZ= -0.8875 YZ= -0.1566 ZZ= 26.3933 Eigenvalues: 26.1284 30.2583 35.7003 29 H Isotropic = 31.2208 Anisotropy = 9.0141 XX= 35.8749 YX= 2.2814 ZX= -1.0384 XY= 3.4638 YY= 29.7613 ZY= -0.8746 XZ= -1.2896 YZ= -0.9234 ZZ= 28.0263 Eigenvalues: 27.6439 28.7883 37.2302 30 H Isotropic = 30.9143 Anisotropy = 5.4857 XX= 32.1419 YX= -0.9499 ZX= 1.5651 XY= -0.9796 YY= 28.1401 ZY= 3.6038 XZ= 1.1569 YZ= 3.1880 ZZ= 32.4610 Eigenvalues: 25.9106 32.2610 34.5715 31 H Isotropic = 30.1521 Anisotropy = 7.1209 XX= 32.7749 YX= 0.8287 ZX= -1.0650 XY= 1.5569 YY= 33.7933 ZY= -1.8250 XZ= -0.6504 YZ= -1.5266 ZZ= 23.8881 Eigenvalues: 23.5652 31.9917 34.8994 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 -- -19.12010 -10.21617 -10.18364 -10.17164 -10.16566 Alpha occ. eigenvalues -- -10.16528 -10.16319 -10.15996 -10.15591 -10.15572 Alpha occ. eigenvalues -- -10.15532 -1.02041 -0.84511 -0.80416 -0.74720 Alpha occ. eigenvalues -- -0.72466 -0.68764 -0.68599 -0.62023 -0.61239 Alpha occ. eigenvalues -- -0.56531 -0.53379 -0.51308 -0.48103 -0.46002 Alpha occ. eigenvalues -- -0.44525 -0.44161 -0.43639 -0.42739 -0.41262 Alpha occ. eigenvalues -- -0.38900 -0.38513 -0.38210 -0.36981 -0.36729 Alpha occ. eigenvalues -- -0.36239 -0.34785 -0.34504 -0.33666 -0.32379 Alpha occ. eigenvalues -- -0.31460 -0.30474 -0.29598 -0.27301 Alpha virt. eigenvalues -- -0.00338 0.00243 0.01316 0.01684 0.02330 Alpha virt. eigenvalues -- 0.03698 0.03737 0.04015 0.04564 0.05459 Alpha virt. eigenvalues -- 0.06554 0.06647 0.07076 0.07556 0.07740 Alpha virt. eigenvalues -- 0.08289 0.08334 0.10079 0.10332 0.10658 Alpha virt. eigenvalues -- 0.11040 0.11559 0.11745 0.12711 0.13260 Alpha virt. eigenvalues -- 0.13551 0.14070 0.14304 0.15299 0.15928 Alpha virt. eigenvalues -- 0.16133 0.16651 0.17200 0.17288 0.17714 Alpha virt. eigenvalues -- 0.18118 0.19007 0.19387 0.19628 0.19873 Alpha virt. eigenvalues -- 0.20153 0.21189 0.21273 0.21501 0.21954 Alpha virt. eigenvalues -- 0.22302 0.22964 0.23345 0.23879 0.24289 Alpha virt. eigenvalues -- 0.24708 0.25220 0.25409 0.26336 0.26778 Alpha virt. eigenvalues -- 0.27137 0.27365 0.28031 0.28416 0.28860 Alpha virt. eigenvalues -- 0.29168 0.29582 0.29735 0.31049 0.31367 Alpha virt. eigenvalues -- 0.32090 0.32601 0.32912 0.33269 0.34866 Alpha virt. eigenvalues -- 0.35357 0.35991 0.37242 0.38565 0.41386 Alpha virt. eigenvalues -- 0.42011 0.42861 0.43160 0.43838 0.44774 Alpha virt. eigenvalues -- 0.45926 0.47254 0.47732 0.50065 0.50581 Alpha virt. eigenvalues -- 0.51108 0.51277 0.53153 0.54414 0.54679 Alpha virt. eigenvalues -- 0.54853 0.55212 0.56809 0.57920 0.58966 Alpha virt. eigenvalues -- 0.59553 0.60101 0.61538 0.61938 0.62214 Alpha virt. eigenvalues -- 0.62476 0.63030 0.64484 0.64955 0.65035 Alpha virt. eigenvalues -- 0.65839 0.66569 0.66734 0.66779 0.68864 Alpha virt. eigenvalues -- 0.69270 0.69587 0.70017 0.71214 0.71579 Alpha virt. eigenvalues -- 0.72962 0.73672 0.74792 0.75033 0.75415 Alpha virt. eigenvalues -- 0.75654 0.76382 0.76969 0.78908 0.79325 Alpha virt. eigenvalues -- 0.81612 0.82201 0.84445 0.85404 0.86197 Alpha virt. eigenvalues -- 0.88527 0.89358 0.91157 0.91347 0.93325 Alpha virt. eigenvalues -- 0.93860 0.94204 0.98106 1.00983 1.02106 Alpha virt. eigenvalues -- 1.03158 1.03764 1.04711 1.06503 1.06921 Alpha virt. eigenvalues -- 1.08649 1.10097 1.11875 1.12297 1.13182 Alpha virt. eigenvalues -- 1.14899 1.16607 1.18035 1.18387 1.19727 Alpha virt. eigenvalues -- 1.20111 1.21719 1.22276 1.24340 1.24609 Alpha virt. eigenvalues -- 1.26115 1.27918 1.28675 1.28867 1.29522 Alpha virt. eigenvalues -- 1.30803 1.31063 1.32985 1.33791 1.34835 Alpha virt. eigenvalues -- 1.35940 1.37100 1.37627 1.39555 1.40180 Alpha virt. eigenvalues -- 1.41813 1.42261 1.43376 1.46444 1.47910 Alpha virt. eigenvalues -- 1.48898 1.49583 1.51060 1.52466 1.53115 Alpha virt. eigenvalues -- 1.55609 1.57515 1.58848 1.60086 1.61207 Alpha virt. eigenvalues -- 1.64582 1.66444 1.67741 1.73022 1.75555 Alpha virt. eigenvalues -- 1.78143 1.79269 1.80530 1.82653 1.83673 Alpha virt. eigenvalues -- 1.84859 1.87024 1.89537 1.90544 1.92242 Alpha virt. eigenvalues -- 1.92590 1.96278 1.96789 1.99127 2.00654 Alpha virt. eigenvalues -- 2.01355 2.04998 2.06176 2.07865 2.08698 Alpha virt. eigenvalues -- 2.09954 2.15247 2.17592 2.20638 2.21466 Alpha virt. eigenvalues -- 2.22367 2.23079 2.24921 2.25462 2.26707 Alpha virt. eigenvalues -- 2.28638 2.29481 2.30244 2.32255 2.33046 Alpha virt. eigenvalues -- 2.34357 2.35361 2.35990 2.37139 2.38317 Alpha virt. eigenvalues -- 2.39113 2.39759 2.40048 2.41362 2.41728 Alpha virt. eigenvalues -- 2.42484 2.43495 2.43713 2.47170 2.48909 Alpha virt. eigenvalues -- 2.49198 2.50907 2.54053 2.54729 2.57102 Alpha virt. eigenvalues -- 2.61904 2.62445 2.66655 2.68363 2.70272 Alpha virt. eigenvalues -- 2.73032 2.73413 2.75755 2.76381 2.77587 Alpha virt. eigenvalues -- 2.77804 2.79196 2.80453 2.85207 2.86288 Alpha virt. eigenvalues -- 2.88141 2.90439 2.91397 2.93556 2.97182 Alpha virt. eigenvalues -- 2.97363 2.98223 3.00762 3.02141 3.02806 Alpha virt. eigenvalues -- 3.06646 3.09089 3.16048 3.19787 3.20174 Alpha virt. eigenvalues -- 3.22819 3.24440 3.26963 3.30178 3.31000 Alpha virt. eigenvalues -- 3.31197 3.32886 3.34864 3.35148 3.35762 Alpha virt. eigenvalues -- 3.37584 3.39284 3.39559 3.43991 3.46395 Alpha virt. eigenvalues -- 3.49510 3.50187 3.52801 3.54192 3.57261 Alpha virt. eigenvalues -- 3.58306 3.59310 3.60249 3.60850 3.62753 Alpha virt. eigenvalues -- 3.63301 3.65102 3.65735 3.66931 3.67236 Alpha virt. eigenvalues -- 3.67837 3.68194 3.68954 3.71959 3.73211 Alpha virt. eigenvalues -- 3.75417 3.76072 3.77436 3.78178 3.79724 Alpha virt. eigenvalues -- 3.81910 3.83445 3.83737 3.86813 3.88530 Alpha virt. eigenvalues -- 3.89045 3.97800 3.98391 3.99696 4.01067 Alpha virt. eigenvalues -- 4.05309 4.05840 4.12384 4.17144 4.22214 Alpha virt. eigenvalues -- 4.23797 4.24002 4.24429 4.25786 4.26970 Alpha virt. eigenvalues -- 4.28871 4.29403 4.35199 4.36862 4.38126 Alpha virt. eigenvalues -- 4.41054 4.43398 4.44498 4.51690 4.52159 Alpha virt. eigenvalues -- 4.54152 4.54828 4.60242 4.60935 5.12021 Alpha virt. eigenvalues -- 5.45300 5.83200 6.90383 7.02739 7.07209 Alpha virt. eigenvalues -- 7.19059 7.36353 23.76618 23.88755 23.95627 Alpha virt. eigenvalues -- 23.98404 24.00605 24.01102 24.06628 24.08396 Alpha virt. eigenvalues -- 24.09151 24.14017 50.00089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.503116 -0.019133 0.010656 0.032606 0.056948 -0.007937 2 C -0.019133 6.056593 -0.478707 0.245293 -0.128081 0.108503 3 C 0.010656 -0.478707 6.639871 -0.449198 -0.041357 -0.261781 4 C 0.032606 0.245293 -0.449198 5.762122 0.193693 -0.021995 5 C 0.056948 -0.128081 -0.041357 0.193693 5.320871 -0.208545 6 C -0.007937 0.108503 -0.261781 -0.021995 -0.208545 6.237233 7 H -0.029849 -0.006461 -0.003744 0.019035 -0.037835 0.422094 8 H -0.096704 0.031038 0.009335 -0.009174 -0.032228 0.441462 9 H 0.022577 0.007832 0.032675 -0.050101 0.478410 -0.161988 10 O 0.018309 -0.013858 0.041064 -0.061257 0.327456 -0.165518 11 H -0.006043 0.001438 0.013604 -0.047199 0.009081 0.030274 12 H 0.014653 0.037949 -0.116091 0.501180 -0.076079 -0.012815 13 H -0.002165 -0.003309 -0.041978 0.420975 -0.029731 0.012591 14 H -0.028000 0.010272 0.408083 -0.037731 -0.011532 0.019619 15 H 0.003300 -0.024395 0.368850 0.020692 0.008147 -0.003363 16 H -0.071249 0.496553 -0.073749 -0.011267 0.020340 -0.012853 17 C 0.216713 -0.688394 0.478446 -0.188645 0.072509 -0.125165 18 C -0.049230 0.093835 -0.037259 -0.027188 -0.049728 0.029881 19 H -0.007476 -0.011837 0.004327 -0.000074 0.000425 0.001037 20 H 0.002567 0.033513 0.002398 0.000829 -0.000373 0.000787 21 H 0.001169 -0.001715 -0.010407 0.002134 0.000158 0.000587 22 C -0.105262 0.169463 -0.098726 0.063283 0.024410 -0.019460 23 H 0.000388 -0.047125 0.012190 0.003805 0.000485 -0.001577 24 H -0.001969 0.013178 -0.012808 -0.002574 -0.000710 -0.000375 25 H 0.002576 0.022911 0.002987 0.000438 -0.000144 0.000668 26 C -0.032849 0.122791 -0.110875 -0.007988 -0.005873 0.019876 27 H -0.014708 0.015561 -0.003249 0.000010 -0.000635 -0.000951 28 H 0.012821 -0.048653 0.000182 -0.001776 0.000540 0.004839 29 H 0.002571 0.025855 0.002409 0.000549 -0.000207 0.000781 30 H 0.399056 0.023280 -0.043519 0.019923 0.008145 -0.039506 31 H 0.423104 -0.061206 0.018542 -0.012109 0.001863 -0.012698 7 8 9 10 11 12 1 C -0.029849 -0.096704 0.022577 0.018309 -0.006043 0.014653 2 C -0.006461 0.031038 0.007832 -0.013858 0.001438 0.037949 3 C -0.003744 0.009335 0.032675 0.041064 0.013604 -0.116091 4 C 0.019035 -0.009174 -0.050101 -0.061257 -0.047199 0.501180 5 C -0.037835 -0.032228 0.478410 0.327456 0.009081 -0.076079 6 C 0.422094 0.441462 -0.161988 -0.165518 0.030274 -0.012815 7 H 0.581811 -0.037716 -0.007350 0.001136 -0.000907 -0.000091 8 H -0.037716 0.570496 0.008201 0.000147 -0.000737 -0.000275 9 H -0.007350 0.008201 0.654469 -0.056654 -0.007076 0.007447 10 O 0.001136 0.000147 -0.056654 8.107665 0.229592 -0.000252 11 H -0.000907 -0.000737 -0.007076 0.229592 0.518514 -0.000427 12 H -0.000091 -0.000275 0.007447 -0.000252 -0.000427 0.569330 13 H -0.000440 -0.000270 -0.010626 -0.010484 0.009638 -0.041872 14 H -0.000059 -0.000474 -0.001116 0.000241 0.000079 0.007329 15 H 0.000135 -0.000083 -0.000377 -0.000618 -0.000086 -0.006352 16 H 0.000065 0.000113 -0.000720 -0.000666 0.000028 0.000339 17 C -0.002902 -0.000263 0.007134 0.000329 0.000907 -0.006513 18 C -0.000167 0.001271 -0.000008 0.001059 -0.000023 0.000694 19 H -0.000005 0.000004 0.000035 0.000002 0.000000 -0.000004 20 H -0.000003 0.000001 0.000002 0.000000 -0.000000 0.000002 21 H 0.000035 -0.000004 0.000022 0.000002 0.000000 0.000004 22 C -0.000266 0.000707 0.000129 -0.000540 -0.000230 0.000502 23 H -0.000000 0.000002 -0.000001 0.000001 0.000000 0.000015 24 H 0.000000 0.000008 0.000000 0.000000 0.000000 0.000027 25 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 26 C 0.000784 -0.002331 -0.000249 0.000043 0.000080 0.000707 27 H 0.000006 0.000052 -0.000000 -0.000002 0.000000 0.000009 28 H 0.000010 0.000026 -0.000000 -0.000000 -0.000000 0.000004 29 H -0.000002 -0.000007 -0.000000 0.000000 -0.000000 0.000000 30 H -0.005966 0.007282 -0.000821 -0.000279 -0.000020 -0.000466 31 H -0.006119 -0.007055 -0.000007 -0.000503 0.000041 -0.000064 13 14 15 16 17 18 1 C -0.002165 -0.028000 0.003300 -0.071249 0.216713 -0.049230 2 C -0.003309 0.010272 -0.024395 0.496553 -0.688394 0.093835 3 C -0.041978 0.408083 0.368850 -0.073749 0.478446 -0.037259 4 C 0.420975 -0.037731 0.020692 -0.011267 -0.188645 -0.027188 5 C -0.029731 -0.011532 0.008147 0.020340 0.072509 -0.049728 6 C 0.012591 0.019619 -0.003363 -0.012853 -0.125165 0.029881 7 H -0.000440 -0.000059 0.000135 0.000065 -0.002902 -0.000167 8 H -0.000270 -0.000474 -0.000083 0.000113 -0.000263 0.001271 9 H -0.010626 -0.001116 -0.000377 -0.000720 0.007134 -0.000008 10 O -0.010484 0.000241 -0.000618 -0.000666 0.000329 0.001059 11 H 0.009638 0.000079 -0.000086 0.000028 0.000907 -0.000023 12 H -0.041872 0.007329 -0.006352 0.000339 -0.006513 0.000694 13 H 0.615846 -0.006081 -0.006733 0.000038 0.001444 0.000407 14 H -0.006081 0.594957 -0.042330 0.008077 -0.035960 0.006554 15 H -0.006733 -0.042330 0.610767 -0.007060 -0.011072 -0.010129 16 H 0.000038 0.008077 -0.007060 0.635721 -0.049581 0.008939 17 C 0.001444 -0.035960 -0.011072 -0.049581 5.749452 0.115629 18 C 0.000407 0.006554 -0.010129 0.008939 0.115629 5.542282 19 H 0.000033 -0.001165 -0.000618 -0.000259 -0.014997 0.394621 20 H -0.000003 -0.000044 -0.000117 -0.000223 -0.031546 0.412785 21 H -0.000005 0.000193 0.000106 -0.000248 -0.020867 0.393026 22 C -0.000933 0.003819 0.002099 -0.008345 -0.021906 -0.188476 23 H 0.000028 -0.000129 -0.002057 -0.000000 -0.006603 -0.020807 24 H 0.000014 0.000117 0.000057 0.002901 -0.033600 0.026360 25 H -0.000001 -0.000117 0.000178 -0.000096 -0.025133 -0.013454 26 C -0.000445 -0.001356 -0.001964 -0.006982 0.011314 -0.115376 27 H 0.000001 0.000035 0.000016 0.002903 -0.035366 0.025804 28 H -0.000000 0.000033 0.000019 -0.000014 -0.006739 -0.021116 29 H -0.000001 0.000000 -0.000037 -0.000096 -0.029157 -0.015029 30 H -0.000077 0.000408 -0.000079 0.008016 -0.040295 0.003432 31 H 0.000150 -0.000152 -0.000436 -0.006994 0.012893 -0.006234 19 20 21 22 23 24 1 C -0.007476 0.002567 0.001169 -0.105262 0.000388 -0.001969 2 C -0.011837 0.033513 -0.001715 0.169463 -0.047125 0.013178 3 C 0.004327 0.002398 -0.010407 -0.098726 0.012190 -0.012808 4 C -0.000074 0.000829 0.002134 0.063283 0.003805 -0.002574 5 C 0.000425 -0.000373 0.000158 0.024410 0.000485 -0.000710 6 C 0.001037 0.000787 0.000587 -0.019460 -0.001577 -0.000375 7 H -0.000005 -0.000003 0.000035 -0.000266 -0.000000 0.000000 8 H 0.000004 0.000001 -0.000004 0.000707 0.000002 0.000008 9 H 0.000035 0.000002 0.000022 0.000129 -0.000001 0.000000 10 O 0.000002 0.000000 0.000002 -0.000540 0.000001 0.000000 11 H 0.000000 -0.000000 0.000000 -0.000230 0.000000 0.000000 12 H -0.000004 0.000002 0.000004 0.000502 0.000015 0.000027 13 H 0.000033 -0.000003 -0.000005 -0.000933 0.000028 0.000014 14 H -0.001165 -0.000044 0.000193 0.003819 -0.000129 0.000117 15 H -0.000618 -0.000117 0.000106 0.002099 -0.002057 0.000057 16 H -0.000259 -0.000223 -0.000248 -0.008345 -0.000000 0.002901 17 C -0.014997 -0.031546 -0.020867 -0.021906 -0.006603 -0.033600 18 C 0.394621 0.412785 0.393026 -0.188476 -0.020807 0.026360 19 H 0.567157 -0.030686 -0.032340 -0.006035 0.001952 -0.000124 20 H -0.030686 0.558370 -0.030483 -0.020712 0.000007 -0.000014 21 H -0.032340 -0.030483 0.565278 0.018875 0.000073 -0.000481 22 C -0.006035 -0.020712 0.018875 5.603505 0.412801 0.406338 23 H 0.001952 0.000007 0.000073 0.412801 0.570703 -0.031708 24 H -0.000124 -0.000014 -0.000481 0.406338 -0.031708 0.560028 25 H 0.000174 0.002241 0.000017 0.407453 -0.030462 -0.029746 26 C 0.017457 -0.022336 -0.005204 -0.067943 0.020159 -0.016760 27 H -0.000478 0.000001 -0.000131 -0.017223 -0.000096 0.001159 28 H 0.000073 0.000018 0.001936 0.019505 -0.000495 -0.000089 29 H 0.000021 0.002268 0.000178 -0.022932 0.000248 0.000045 30 H 0.000163 -0.000031 -0.000957 -0.000964 0.000029 0.000031 31 H 0.000077 -0.000135 -0.000613 -0.002398 0.000021 0.000015 25 26 27 28 29 30 1 C 0.002576 -0.032849 -0.014708 0.012821 0.002571 0.399056 2 C 0.022911 0.122791 0.015561 -0.048653 0.025855 0.023280 3 C 0.002987 -0.110875 -0.003249 0.000182 0.002409 -0.043519 4 C 0.000438 -0.007988 0.000010 -0.001776 0.000549 0.019923 5 C -0.000144 -0.005873 -0.000635 0.000540 -0.000207 0.008145 6 C 0.000668 0.019876 -0.000951 0.004839 0.000781 -0.039506 7 H -0.000001 0.000784 0.000006 0.000010 -0.000002 -0.005966 8 H -0.000000 -0.002331 0.000052 0.000026 -0.000007 0.007282 9 H -0.000000 -0.000249 -0.000000 -0.000000 -0.000000 -0.000821 10 O 0.000000 0.000043 -0.000002 -0.000000 0.000000 -0.000279 11 H -0.000000 0.000080 0.000000 -0.000000 -0.000000 -0.000020 12 H -0.000006 0.000707 0.000009 0.000004 0.000000 -0.000466 13 H -0.000001 -0.000445 0.000001 -0.000000 -0.000001 -0.000077 14 H -0.000117 -0.001356 0.000035 0.000033 0.000000 0.000408 15 H 0.000178 -0.001964 0.000016 0.000019 -0.000037 -0.000079 16 H -0.000096 -0.006982 0.002903 -0.000014 -0.000096 0.008016 17 C -0.025133 0.011314 -0.035366 -0.006739 -0.029157 -0.040295 18 C -0.013454 -0.115376 0.025804 -0.021116 -0.015029 0.003432 19 H 0.000174 0.017457 -0.000478 0.000073 0.000021 0.000163 20 H 0.002241 -0.022336 0.000001 0.000018 0.002268 -0.000031 21 H 0.000017 -0.005204 -0.000131 0.001936 0.000178 -0.000957 22 C 0.407453 -0.067943 -0.017223 0.019505 -0.022932 -0.000964 23 H -0.030462 0.020159 -0.000096 -0.000495 0.000248 0.000029 24 H -0.029746 -0.016760 0.001159 -0.000089 0.000045 0.000031 25 H 0.560910 -0.024596 0.000054 0.000249 0.002934 0.000001 26 C -0.024596 5.549390 0.407803 0.414897 0.408536 0.004665 27 H 0.000054 0.407803 0.559548 -0.031506 -0.029848 0.000131 28 H 0.000249 0.414897 -0.031506 0.568451 -0.030396 -0.000210 29 H 0.002934 0.408536 -0.029848 -0.030396 0.561507 -0.000117 30 H 0.000001 0.004665 0.000131 -0.000210 -0.000117 0.595601 31 H -0.000039 -0.007232 0.000182 -0.001996 0.000204 -0.041708 31 1 C 0.423104 2 C -0.061206 3 C 0.018542 4 C -0.012109 5 C 0.001863 6 C -0.012698 7 H -0.006119 8 H -0.007055 9 H -0.000007 10 O -0.000503 11 H 0.000041 12 H -0.000064 13 H 0.000150 14 H -0.000152 15 H -0.000436 16 H -0.006994 17 C 0.012893 18 C -0.006234 19 H 0.000077 20 H -0.000135 21 H -0.000613 22 C -0.002398 23 H 0.000021 24 H 0.000015 25 H -0.000039 26 C -0.007232 27 H 0.000182 28 H -0.001996 29 H 0.000204 30 H -0.041708 31 H 0.606844 Mulliken charges: 1 1 C -0.250554 2 C 0.017017 3 C -0.262172 4 C -0.358288 5 C 0.099579 6 C -0.273703 7 H 0.114773 8 H 0.117175 9 H 0.078163 10 O -0.416416 11 H 0.249472 12 H 0.121118 13 H 0.093990 14 H 0.106429 15 H 0.103540 16 H 0.066367 17 C 0.707935 18 C -0.502352 19 H 0.118541 20 H 0.120916 21 H 0.119661 22 C -0.550538 23 H 0.118155 24 H 0.120681 25 H 0.120005 26 C -0.548143 27 H 0.120924 28 H 0.119387 29 H 0.119721 30 H 0.104854 31 H 0.103763 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041937 2 C 0.083384 3 C -0.052203 4 C -0.143180 5 C 0.177742 6 C -0.041755 10 O -0.166943 17 C 0.707935 18 C -0.143234 22 C -0.191698 26 C -0.188111 Electronic spatial extent (au): = 2285.0153 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9722 Y= -1.1633 Z= 0.7589 Tot= 1.6954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8415 YY= -71.8209 ZZ= -72.9859 XY= 5.8068 XZ= -3.4548 YZ= -0.2530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6254 YY= 2.3952 ZZ= 1.2302 XY= 5.8068 XZ= -3.4548 YZ= -0.2530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9318 YYY= 0.1364 ZZZ= -2.1972 XYY= -12.0351 XXY= -26.8653 XXZ= 14.3162 XZZ= -6.9797 YZZ= 0.1187 YYZ= 1.5263 XYZ= 1.0911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2229.0793 YYYY= -576.1851 ZZZZ= -325.8298 XXXY= 123.8056 XXXZ= -47.9676 YYYX= 2.7518 YYYZ= -0.3748 ZZZX= -5.0123 ZZZY= -0.2408 XXYY= -459.7772 XXZZ= -438.1593 YYZZ= -152.0215 XXYZ= -4.7352 YYXZ= 0.5521 ZZXY= 0.4961 N-N= 6.869534383938D+02 E-N=-2.461999635666D+03 KE= 4.662937954976D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 trans-4-tertbutylcyclohexanol\\0,1\C\C,1,1.541912628\C,2,1.541813 251,1,108.914899\C,3,1.534931418,2,111.9754213,1,55.1480767,0\C,4,1.52 6524532,3,111.7094663,2,-56.43865868,0\C,1,1.534119876,2,112.3191363,3 ,-55.09039571,0\H,6,1.093103126,1,110.5469095,2,178.2167124,0\H,6,1.09 5620878,1,110.1159639,2,-64.00247913,0\H,5,1.100772827,6,108.6053898,1 ,64.4015628,0\O,5,1.432041919,6,107.4072369,1,-177.7353901,0\H,10,0.96 3663009,5,108.7356707,6,178.8562997,0\H,4,1.095647918,3,110.0889324,2, 63.83048433,0\H,4,1.096366367,3,109.8813717,2,-178.7278807,0\H,3,1.095 858538,2,109.6093794,1,-65.96561214,0\H,3,1.091200743,2,110.8383001,1, 176.8013396,0\H,2,1.09964295,1,106.6980087,6,59.71396392,0\C,2,1.56676 1906,1,114.3444081,6,175.7334545,0\C,17,1.539918103,2,112.4885929,1,63 .36263359,0\H,18,1.092172734,17,111.9677153,2,60.85036987,0\H,18,1.093 461855,17,110.0689882,2,-179.903499,0\H,18,1.092090482,17,111.9573449, 2,-60.64371465,0\C,17,1.541842168,2,109.7602068,1,-175.5242223,0\H,22, 1.091209654,17,112.3328264,2,-67.29087505,0\H,22,1.094043474,17,111.22 03341,2,53.86632443,0\H,22,1.093142769,17,110.2611313,2,173.1674642,0\ C,17,1.541785968,2,109.7348953,1,-57.72923343,0\H,26,1.094027811,17,11 1.2239148,2,-53.79519518,0\H,26,1.091110954,17,112.3160425,2,67.342018 21,0\H,26,1.093150458,17,110.253356,2,-173.1052411,0\H,1,1.095876791,2 ,109.5687111,3,66.24267817,0\H,1,1.091093368,2,110.7211785,3,-176.6650 709,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-468.4894786\RMSD=7.368e- 09\Dipole=0.147378,-0.4642129,0.4557208\Quadrupole=4.639752,-2.664076, -1.975676,-0.792547,1.6173319,3.3763801\PG=C01 [X(C10H20O1)]\\@ The archive entry for this job was punched. AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 1 hours 4 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:14:03 2021.