Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124655/Gau-18701.inp" -scrdir="/scratch/webmo-13362/124655/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18702. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; --------------------------- 4. trans-4-tBu-cyclohexanol --------------------------- 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 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 3 B14 4 A13 5 D12 0 C 2 B15 1 A14 6 D13 0 C 16 B16 2 A15 1 D14 0 H 17 B17 16 A16 2 D15 0 H 17 B18 16 A17 2 D16 0 H 17 B19 16 A18 2 D17 0 C 16 B20 2 A19 1 D18 0 H 21 B21 16 A20 2 D19 0 H 21 B22 16 A21 2 D20 0 H 21 B23 16 A22 2 D21 0 C 16 B24 2 A23 1 D22 0 H 25 B25 16 A24 2 D23 0 H 25 B26 16 A25 2 D24 0 H 25 B27 16 A26 2 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.53485 B2 1.5346 B3 1.52921 B4 1.52122 B5 1.53055 B6 1.09832 B7 1.09206 B8 1.41906 B9 0.96261 B10 1.09522 B11 1.09809 B12 1.09202 B13 1.09107 B14 1.09562 B15 1.55471 B16 1.53377 B17 1.09085 B18 1.09392 B19 1.09234 B20 1.53417 B21 1.09064 B22 1.09253 B23 1.09325 B24 1.53284 B25 1.09226 B26 1.09278 B27 1.0914 B28 1.10035 B29 1.09045 B30 1.09619 A1 108.79605 A2 111.89992 A3 111.09911 A4 111.83857 A5 109.18735 A6 110.84147 A7 111.90958 A8 108.21172 A9 108.90124 A10 108.53709 A11 109.35841 A12 109.40486 A13 108.51043 A14 114.13707 A15 110.0776 A16 111.92048 A17 111.11479 A18 110.03377 A19 109.54871 A20 112.16364 A21 110.12164 A22 110.89686 A23 112.13079 A24 111.75678 A25 109.7896 A26 111.75847 A27 106.75016 A28 110.74879 A29 109.51756 D1 -56.5168 D2 57.7264 D3 55.41487 D4 63.84128 D5 -178.42816 D6 -179.37225 D7 -62.11314 D8 -64.19684 D9 64.8462 D10 -178.51828 D11 -178.81608 D12 -62.66382 D13 -176.71353 D14 50.04643 D15 -70.91435 D16 50.21296 D17 169.64253 D18 168.23162 D19 63.37845 D20 -177.11963 D21 -57.79066 D22 -71.01016 D23 55.66265 D24 174.91208 D25 -65.8992 D26 -60.08638 D27 176.85642 D28 -65.5509 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 1.534846 3 6 0 1.452762 0.000000 2.029295 4 6 0 2.244930 -1.183395 1.472041 5 6 0 2.235684 -1.180902 -0.049147 6 6 0 0.806438 -1.169647 -0.569353 7 1 0 0.326668 -2.114051 -0.279145 8 1 0 0.818780 -1.138228 -1.660888 9 8 0 2.986995 -2.257228 -0.588402 10 1 0 2.575751 -3.081264 -0.308302 11 1 0 2.749147 -0.280560 -0.403050 12 1 0 1.797670 -2.123110 1.822330 13 1 0 3.277215 -1.164850 1.827784 14 1 0 1.494983 -0.016643 3.119417 15 1 0 1.940215 0.927101 1.707951 16 6 0 -0.870982 1.119970 2.170599 17 6 0 -2.269891 1.119969 1.541709 18 1 0 -2.253499 1.479837 0.512061 19 1 0 -2.704102 0.115930 1.546496 20 1 0 -2.934828 1.775862 2.108164 21 6 0 -1.036032 0.851883 3.672120 22 1 0 -0.084472 0.889147 4.203766 23 1 0 -1.688890 1.605393 4.118909 24 1 0 -1.487213 -0.128647 3.845885 25 6 0 -0.250613 2.509330 1.985090 26 1 0 -0.060516 2.730582 0.932496 27 1 0 -0.933926 3.273238 2.364157 28 1 0 0.688886 2.609137 2.531462 29 1 0 -0.453634 -0.951010 1.851965 30 1 0 -1.018191 -0.055920 -0.386315 31 1 0 0.427627 0.940555 -0.366233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534846 0.000000 3 C 2.495707 1.534600 0.000000 4 C 2.933775 2.538519 1.529210 0.000000 5 C 2.528879 2.983596 2.515436 1.521218 0.000000 6 C 1.530549 2.538911 2.922119 2.497346 1.521015 7 H 2.157277 2.804725 3.326589 2.759076 2.137290 8 H 2.173594 3.489796 3.913431 3.442555 2.146426 9 O 3.789912 4.304114 3.781703 2.439099 1.419064 10 H 4.027869 4.418809 4.027362 2.623160 1.947867 11 H 2.792664 3.375198 2.770492 2.141334 1.095220 12 H 3.325672 2.796758 2.160877 1.098093 2.140570 13 H 3.929098 3.490391 2.173962 1.092021 2.146606 14 H 3.459192 2.178558 1.091066 2.153504 3.456000 15 H 2.746097 2.157294 1.095622 2.145390 2.760140 16 C 2.593153 1.554710 2.583425 3.937306 4.457876 17 C 2.963714 2.531162 3.917935 5.068919 5.303304 18 H 2.744154 2.883446 4.269460 5.315094 5.248547 19 H 3.117252 2.706611 4.186414 5.117295 5.350639 20 H 4.026320 3.477872 4.734010 5.999312 6.334875 21 C 3.909416 2.523293 3.101399 4.443806 5.355760 22 H 4.297601 2.814402 2.807490 4.145343 5.268349 23 H 4.732341 3.479515 4.100458 5.500745 6.366979 24 H 4.125431 2.751228 3.458324 4.547143 5.489852 25 C 3.209381 2.561691 3.033180 4.486331 4.892607 26 H 2.886051 2.796885 3.308936 4.574429 4.640675 27 H 4.144339 3.503436 4.064788 5.546401 5.975770 28 H 3.700062 2.876700 2.764648 4.234022 4.839062 29 H 2.130722 1.100349 2.137805 2.735067 3.301440 30 H 1.090449 2.175017 3.455996 3.920796 3.459331 31 H 1.096192 2.163703 2.770216 3.345595 2.805386 6 7 8 9 10 6 C 0.000000 7 H 1.098316 0.000000 8 H 1.092056 1.761708 0.000000 9 O 2.436806 2.682066 2.665247 0.000000 10 H 2.617804 2.448414 2.948190 0.962607 0.000000 11 H 2.142955 3.040633 2.458469 1.999536 2.807666 12 H 2.758945 2.565175 3.749803 2.691488 2.462329 13 H 3.442532 3.747781 4.267955 2.667484 2.954244 14 H 3.925626 4.161046 4.956462 4.581947 4.723264 15 H 3.296653 3.975009 4.107588 4.063119 4.531686 16 C 3.945050 4.230189 4.757630 5.822502 5.972879 17 C 4.377525 4.529515 4.989586 6.601339 6.674814 18 H 4.189562 4.494362 4.584198 6.529888 6.693152 19 H 4.295744 4.182265 4.926553 6.525201 6.445089 20 H 5.462801 5.609636 6.065249 7.655407 7.732882 21 C 5.046917 5.125056 5.986805 6.633503 6.660209 22 H 5.273995 5.411536 6.270589 6.503727 6.572649 23 H 5.992272 6.102427 6.871821 7.677403 7.729950 24 H 5.083192 4.924211 6.054866 6.649232 6.517890 25 C 4.601892 5.180314 5.267014 6.310708 6.671036 26 H 4.268366 5.008837 4.739884 6.039760 6.501311 27 H 5.601212 6.131804 6.223664 7.394408 7.735603 28 H 4.889590 5.508105 5.624537 6.220640 6.633640 29 H 2.738314 2.550130 3.740885 4.415826 4.287413 30 H 2.145498 2.460901 2.484027 4.574725 4.698427 31 H 2.153535 3.057515 2.480015 4.101895 4.559915 11 12 13 14 15 11 H 0.000000 12 H 3.041812 0.000000 13 H 2.457121 1.762767 0.000000 14 H 3.748380 2.492239 2.482549 0.000000 15 H 2.563034 3.055681 2.485596 1.755312 0.000000 16 C 4.657305 4.214327 4.748206 2.791044 2.855533 17 C 5.561862 5.209736 6.006049 4.237372 4.217799 18 H 5.381718 5.577633 6.270111 4.805088 4.395783 19 H 5.804814 5.035408 6.123372 4.485975 4.717388 20 H 6.545429 6.138421 6.878654 4.884560 4.964535 21 C 5.676004 4.505793 5.106162 2.732371 3.566744 22 H 5.533568 4.276376 4.600559 2.119185 3.214015 23 H 6.610682 5.597509 6.130718 3.710395 4.409445 24 H 6.001939 4.343168 5.276952 3.071448 4.175240 25 C 4.741862 5.067687 5.096069 3.273277 2.716612 26 H 4.329534 5.272853 5.207339 3.840500 2.802998 27 H 5.818242 6.072541 6.141500 4.158524 3.767711 28 H 4.605039 4.911866 4.630074 2.808950 2.252385 29 H 3.973966 2.538319 3.737051 2.505311 3.046072 30 H 3.774067 4.132851 4.958072 4.313669 3.755589 31 H 2.623344 4.006603 4.167324 3.768983 2.567167 16 17 18 19 20 16 C 0.000000 17 C 1.533770 0.000000 18 H 2.188974 1.090848 0.000000 19 H 2.181268 1.093918 1.770124 0.000000 20 H 2.166461 1.092341 1.760507 1.767507 0.000000 21 C 1.534170 2.476475 3.444201 2.800422 2.627759 22 H 2.192178 3.451939 4.322300 3.810698 3.647237 23 H 2.168069 2.686105 3.652931 3.141094 2.371606 24 H 2.178386 2.735114 3.780052 2.613011 2.956758 25 C 1.532838 2.490861 2.690951 3.455479 2.785342 26 H 2.187195 2.801169 2.559356 3.768547 3.248900 27 H 2.162866 2.664168 2.896174 3.710887 2.512225 28 H 2.186556 3.457108 3.743118 4.324189 3.742303 29 H 2.136507 2.772003 3.308152 2.509239 3.695645 30 H 2.818190 2.582004 2.166013 2.570522 3.640240 31 H 2.855537 3.308933 2.872396 3.761152 4.257520 21 22 23 24 25 21 C 0.000000 22 H 1.090644 0.000000 23 H 1.092531 1.759081 0.000000 24 H 1.093251 1.769652 1.766950 0.000000 25 C 2.492004 2.752294 2.727440 3.456972 0.000000 26 H 3.462179 3.754020 3.751117 4.324175 1.092265 27 H 2.753934 3.128837 2.535908 3.751595 1.092778 28 H 2.713741 2.520526 3.030068 3.736118 1.091395 29 H 2.627275 3.008892 3.633193 2.391711 3.468845 30 H 4.158764 4.778476 4.848386 4.258730 3.576764 31 H 4.296330 4.598889 5.003814 4.748867 2.906851 26 27 28 29 30 26 H 0.000000 27 H 1.762661 0.000000 28 H 1.770041 1.761403 0.000000 29 H 3.814981 4.282206 3.800226 0.000000 30 H 3.228157 4.319200 4.304656 2.475845 0.000000 31 H 2.264769 3.840607 3.353962 3.045495 1.756063 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 0.271808 1.256408 0.195158 2 6 0 -0.455566 0.006998 -0.320257 3 6 0 0.271279 -1.239288 0.202683 4 6 0 1.747147 -1.248821 -0.197575 5 6 0 2.460483 -0.005152 0.310898 6 6 0 1.754863 1.248471 -0.183081 7 1 0 1.848703 1.288458 -1.276650 8 1 0 2.262057 2.129925 0.214889 9 8 0 3.838572 -0.005331 -0.027646 10 1 0 3.912595 0.003393 -0.987363 11 1 0 2.444724 -0.012973 1.405977 12 1 0 1.831299 -1.276612 -1.292086 13 1 0 2.250756 -2.137928 0.187623 14 1 0 -0.207733 -2.151245 -0.156911 15 1 0 0.207331 -1.258437 1.296270 16 6 0 -1.983924 -0.001757 -0.035355 17 6 0 -2.611426 1.322689 -0.487609 18 1 0 -2.321743 2.152260 0.158800 19 1 0 -2.317526 1.568403 -1.512257 20 1 0 -3.700945 1.249475 -0.459396 21 6 0 -2.648919 -1.128866 -0.836032 22 1 0 -2.292959 -2.114229 -0.532954 23 1 0 -3.730462 -1.111433 -0.682462 24 1 0 -2.459987 -1.010789 -1.906340 25 6 0 -2.292925 -0.207487 1.451852 26 1 0 -1.796893 0.539514 2.075538 27 1 0 -3.368565 -0.117211 1.622182 28 1 0 -1.988267 -1.197671 1.795164 29 1 0 -0.353348 0.009881 -1.415844 30 1 0 -0.186269 2.162119 -0.203506 31 1 0 0.181734 1.308583 1.286396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578046 0.6021438 0.5472165 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 690.5540882097 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= 3.62D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -468.266591880 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0043 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 0.92093591D+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. 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= 2.95D+01 9.16D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.47D-13 3.33D-08 XBig12= 2.44D-01 1.10D-01. 3 vectors produced by pass 2 Test12= 5.47D-13 3.33D-08 XBig12= 1.67D-03 8.17D-03. 3 vectors produced by pass 3 Test12= 5.47D-13 3.33D-08 XBig12= 1.32D-05 5.77D-04. 3 vectors produced by pass 4 Test12= 5.47D-13 3.33D-08 XBig12= 1.15D-07 6.23D-05. 3 vectors produced by pass 5 Test12= 5.47D-13 3.33D-08 XBig12= 8.53D-10 4.59D-06. 3 vectors produced by pass 6 Test12= 5.47D-13 3.33D-08 XBig12= 5.25D-12 2.63D-07. 1 vectors produced by pass 7 Test12= 5.47D-13 3.33D-08 XBig12= 6.27D-14 4.26D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 22 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 157.8368 Anisotropy = 14.5961 XX= 159.6842 YX= 6.2347 ZX= -0.8849 XY= 2.5911 YY= 163.5653 ZY= 4.4499 XZ= 2.6762 YZ= 4.8153 ZZ= 150.2608 Eigenvalues: 148.7841 157.1587 167.5675 2 C Isotropic = 134.8474 Anisotropy = 33.3890 XX= 146.9241 YX= -0.2801 ZX= -9.1576 XY= -0.1385 YY= 114.1503 ZY= 0.7071 XZ= -14.4117 YZ= -1.0548 ZZ= 143.4678 Eigenvalues: 114.1465 133.2890 157.1067 3 C Isotropic = 157.2369 Anisotropy = 14.3588 XX= 157.8400 YX= -7.1083 ZX= -2.4842 XY= -4.1014 YY= 162.2763 ZY= -5.1097 XZ= -0.3009 YZ= -4.4945 ZZ= 151.5944 Eigenvalues: 148.3902 156.5111 166.8094 4 C Isotropic = 145.3441 Anisotropy = 24.0476 XX= 151.1142 YX= 9.4744 ZX= -7.0237 XY= 15.9997 YY= 145.0106 ZY= 6.6744 XZ= 3.2217 YZ= 4.8950 ZZ= 139.9074 Eigenvalues: 131.1615 143.4949 161.3758 5 C Isotropic = 112.6600 Anisotropy = 58.2062 XX= 140.1033 YX= 0.4450 ZX= -19.5270 XY= 1.2550 YY= 99.0346 ZY= 0.1775 XZ= -29.3540 YZ= 0.4719 ZZ= 98.8420 Eigenvalues: 87.4521 99.0637 151.4641 6 C Isotropic = 145.1922 Anisotropy = 25.1173 XX= 150.9509 YX= -9.6682 ZX= -6.8508 XY= -16.6346 YY= 145.4989 ZY= -7.3676 XZ= 2.8438 YZ= -5.3267 ZZ= 139.1269 Eigenvalues: 130.3398 143.2998 161.9371 7 H Isotropic = 31.2660 Anisotropy = 6.3545 XX= 31.7798 YX= 0.5084 ZX= -2.3690 XY= 1.2303 YY= 29.6335 ZY= -3.3834 XZ= -1.5556 YZ= -2.5713 ZZ= 32.3845 Eigenvalues: 27.6982 30.5974 35.5023 8 H Isotropic = 29.8672 Anisotropy = 8.4821 XX= 30.9545 YX= 2.7305 ZX= 0.7224 XY= 3.3191 YY= 32.9750 ZY= 1.8280 XZ= 0.5479 YZ= 1.9388 ZZ= 25.6722 Eigenvalues: 25.2131 28.8666 35.5220 9 O Isotropic = 248.0548 Anisotropy = 52.0551 XX= 256.5617 YX= -0.4113 ZX= -5.3143 XY= 0.1052 YY= 215.4745 ZY= -0.4580 XZ= -28.0554 YZ= -0.6748 ZZ= 272.1282 Eigenvalues: 215.4660 245.9402 282.7582 10 H Isotropic = 32.6863 Anisotropy = 14.5295 XX= 33.5018 YX= 0.0343 ZX= -5.3408 XY= 0.0155 YY= 24.8941 ZY= -0.0992 XZ= -4.4634 YZ= -0.1050 ZZ= 39.6629 Eigenvalues: 24.8934 30.7928 42.3726 11 H Isotropic = 28.8800 Anisotropy = 4.2619 XX= 30.9187 YX= 0.0401 ZX= 0.3211 XY= -0.0567 YY= 25.0311 ZY= -0.0770 XZ= 1.4974 YZ= -0.0651 ZZ= 30.6901 Eigenvalues: 25.0302 29.8885 31.7212 12 H Isotropic = 31.2806 Anisotropy = 6.3195 XX= 31.7067 YX= -0.5654 ZX= -2.3146 XY= -1.2503 YY= 29.6070 ZY= 3.2973 XZ= -1.5161 YZ= 2.5132 ZZ= 32.5282 Eigenvalues: 27.7991 30.5491 35.4937 13 H Isotropic = 29.8828 Anisotropy = 8.5227 XX= 30.9183 YX= -2.7353 ZX= 0.6434 XY= -3.3625 YY= 33.1049 ZY= -1.6995 XZ= 0.4575 YZ= -1.8357 ZZ= 25.6252 Eigenvalues: 25.2247 28.8590 35.5646 14 H Isotropic = 30.2849 Anisotropy = 7.6799 XX= 32.6923 YX= 0.8795 ZX= 0.9921 XY= 1.6951 YY= 34.3915 ZY= 1.7209 XZ= 0.9032 YZ= 1.6454 ZZ= 23.7710 Eigenvalues: 23.4502 31.9996 35.4048 15 H Isotropic = 30.9565 Anisotropy = 5.8287 XX= 32.5009 YX= -1.0532 ZX= -1.7963 XY= -0.8645 YY= 27.7884 ZY= -3.5762 XZ= -1.3864 YZ= -3.3356 ZZ= 32.5801 Eigenvalues: 25.6077 32.4194 34.8422 16 C Isotropic = 151.1316 Anisotropy = 11.9502 XX= 158.8039 YX= -1.4976 ZX= 3.1768 XY= -0.2273 YY= 146.5129 ZY= -0.3083 XZ= -0.0052 YZ= -0.3937 ZZ= 148.0779 Eigenvalues: 146.4133 147.8831 159.0984 17 C Isotropic = 154.9186 Anisotropy = 43.4637 XX= 148.1978 YX= -16.8073 ZX= 4.1687 XY= -11.4595 YY= 170.8513 ZY= -15.2258 XZ= 2.6114 YZ= -15.6751 ZZ= 145.7068 Eigenvalues: 136.9372 143.9243 183.8944 18 H Isotropic = 30.9165 Anisotropy = 7.9496 XX= 30.2258 YX= -1.6853 ZX= 0.4280 XY= -0.6617 YY= 35.5728 ZY= 2.5571 XZ= 0.5033 YZ= 1.5327 ZZ= 26.9510 Eigenvalues: 26.3556 30.1777 36.2163 19 H Isotropic = 31.3849 Anisotropy = 8.9360 XX= 29.5499 YX= -1.0872 ZX= 1.4203 XY= -0.8193 YY= 30.9865 ZY= -5.1760 XZ= 0.6644 YZ= -4.0272 ZZ= 33.6184 Eigenvalues: 27.5067 29.3058 37.3423 20 H Isotropic = 31.2157 Anisotropy = 9.6952 XX= 36.3778 YX= -2.5097 ZX= 0.9488 XY= -3.4317 YY= 29.9368 ZY= -0.8983 XZ= 1.0080 YZ= -0.7142 ZZ= 27.3326 Eigenvalues: 27.1005 28.8674 37.6792 21 C Isotropic = 155.0046 Anisotropy = 50.7707 XX= 147.4564 YX= 16.3496 ZX= 10.3909 XY= 17.7475 YY= 159.8739 ZY= 21.4087 XZ= 5.4332 YZ= 23.1091 ZZ= 157.6833 Eigenvalues: 132.2999 143.8621 188.8517 22 H Isotropic = 30.8412 Anisotropy = 7.7759 XX= 30.1810 YX= 1.2055 ZX= 1.4479 XY= 0.1115 YY= 35.8288 ZY= 0.2818 XZ= 1.0343 YZ= 1.5643 ZZ= 26.5137 Eigenvalues: 26.0835 30.4149 36.0251 23 H Isotropic = 31.1494 Anisotropy = 9.8886 XX= 36.3950 YX= 2.4588 ZX= 1.0605 XY= 3.6182 YY= 29.1081 ZY= 1.2523 XZ= 1.3265 YZ= 1.2476 ZZ= 27.9452 Eigenvalues: 27.0788 28.6276 37.7418 24 H Isotropic = 31.4110 Anisotropy = 9.1868 XX= 29.1514 YX= 0.9239 ZX= 2.3298 XY= 0.8066 YY= 28.8373 ZY= 3.2554 XZ= 1.3304 YZ= 1.9082 ZZ= 36.2443 Eigenvalues: 27.9282 28.7693 37.5355 25 C Isotropic = 163.6613 Anisotropy = 36.8379 XX= 149.3326 YX= 0.1242 ZX= -6.8723 XY= -2.3290 YY= 154.4711 ZY= -4.1488 XZ= -0.0282 YZ= -5.9943 ZZ= 187.1801 Eigenvalues: 148.5628 154.2011 188.2199 26 H Isotropic = 31.1815 Anisotropy = 8.1480 XX= 29.8765 YX= 1.4601 ZX= -0.6510 XY= 1.8276 YY= 28.6403 ZY= 2.8239 XZ= 0.2737 YZ= 4.1870 ZZ= 35.0278 Eigenvalues: 26.3743 30.5568 36.6135 27 H Isotropic = 31.5078 Anisotropy = 9.5957 XX= 35.2498 YX= -0.2147 ZX= -3.7613 XY= -0.2878 YY= 27.6796 ZY= -0.4253 XZ= -4.4256 YZ= -0.4217 ZZ= 31.5940 Eigenvalues: 27.5101 29.1083 37.9049 28 H Isotropic = 31.3115 Anisotropy = 8.2454 XX= 29.7156 YX= -0.7000 ZX= -1.4964 XY= -1.2502 YY= 32.0308 ZY= -3.9160 XZ= -0.8728 YZ= -5.4731 ZZ= 32.1880 Eigenvalues: 26.6532 30.4728 36.8084 29 H Isotropic = 31.2298 Anisotropy = 3.3756 XX= 32.6081 YX= 0.4108 ZX= 0.0779 XY= 0.3296 YY= 27.6119 ZY= 0.1670 XZ= 0.0596 YZ= 0.1241 ZZ= 33.4694 Eigenvalues: 27.5813 32.6279 33.4802 30 H Isotropic = 30.3144 Anisotropy = 7.7134 XX= 33.1533 YX= -0.9870 ZX= 0.9823 XY= -1.7859 YY= 34.1116 ZY= -1.9145 XZ= 0.7579 YZ= -1.8738 ZZ= 23.6783 Eigenvalues: 23.3056 32.1809 35.4567 31 H Isotropic = 30.9276 Anisotropy = 5.8361 XX= 31.9810 YX= 1.0144 ZX= -1.5684 XY= 0.9991 YY= 28.1654 ZY= 3.6893 XZ= -1.2759 YZ= 3.4023 ZZ= 32.6364 Eigenvalues: 25.8065 32.1580 34.8183 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 -- -19.61579 -10.58017 -10.54663 -10.53696 -10.53030 Alpha occ. eigenvalues -- -10.53026 -10.52862 -10.52836 -10.52101 -10.52099 Alpha occ. eigenvalues -- -10.52075 -1.14183 -0.95053 -0.90451 -0.84267 Alpha occ. eigenvalues -- -0.81708 -0.77794 -0.77669 -0.70345 -0.69883 Alpha occ. eigenvalues -- -0.65907 -0.60902 -0.57837 -0.54097 -0.53140 Alpha occ. eigenvalues -- -0.51585 -0.50989 -0.50407 -0.49622 -0.47384 Alpha occ. eigenvalues -- -0.47290 -0.44913 -0.44324 -0.43821 -0.42658 Alpha occ. eigenvalues -- -0.41926 -0.40706 -0.40241 -0.39818 -0.38174 Alpha occ. eigenvalues -- -0.36934 -0.36264 -0.35233 -0.32937 Alpha virt. eigenvalues -- 0.00879 0.01831 0.02177 0.02351 0.03609 Alpha virt. eigenvalues -- 0.04371 0.04462 0.04539 0.05027 0.06737 Alpha virt. eigenvalues -- 0.07116 0.07437 0.07587 0.07901 0.08000 Alpha virt. eigenvalues -- 0.08869 0.09656 0.10844 0.11064 0.11639 Alpha virt. eigenvalues -- 0.11911 0.11971 0.12166 0.13869 0.14397 Alpha virt. eigenvalues -- 0.14813 0.15460 0.15784 0.16837 0.17088 Alpha virt. eigenvalues -- 0.17702 0.17953 0.18359 0.18843 0.19284 Alpha virt. eigenvalues -- 0.20182 0.20390 0.21551 0.21885 0.22072 Alpha virt. eigenvalues -- 0.22647 0.22814 0.23350 0.23944 0.24308 Alpha virt. eigenvalues -- 0.24773 0.25284 0.25692 0.26291 0.26775 Alpha virt. eigenvalues -- 0.27440 0.27850 0.28294 0.28515 0.29486 Alpha virt. eigenvalues -- 0.29670 0.30267 0.30449 0.31062 0.31915 Alpha virt. eigenvalues -- 0.32481 0.33204 0.33555 0.33714 0.34184 Alpha virt. eigenvalues -- 0.34607 0.35062 0.35620 0.36306 0.37159 Alpha virt. eigenvalues -- 0.37582 0.37786 0.38768 0.42436 0.43393 Alpha virt. eigenvalues -- 0.44465 0.46016 0.46299 0.46537 0.47710 Alpha virt. eigenvalues -- 0.49098 0.50075 0.51142 0.53594 0.54155 Alpha virt. eigenvalues -- 0.54193 0.55409 0.56539 0.57378 0.58435 Alpha virt. eigenvalues -- 0.59769 0.59906 0.60124 0.62097 0.62715 Alpha virt. eigenvalues -- 0.63604 0.64656 0.65237 0.65852 0.66167 Alpha virt. eigenvalues -- 0.67090 0.68392 0.68783 0.69134 0.69636 Alpha virt. eigenvalues -- 0.70281 0.70435 0.70722 0.71660 0.72936 Alpha virt. eigenvalues -- 0.73443 0.74137 0.74676 0.75875 0.77510 Alpha virt. eigenvalues -- 0.77761 0.78496 0.78623 0.79038 0.80159 Alpha virt. eigenvalues -- 0.80612 0.81129 0.82050 0.83071 0.83473 Alpha virt. eigenvalues -- 0.85701 0.86224 0.88656 0.88890 0.90607 Alpha virt. eigenvalues -- 0.91860 0.92351 0.94462 0.95024 0.96758 Alpha virt. eigenvalues -- 0.97587 0.99297 1.01698 1.03038 1.04831 Alpha virt. eigenvalues -- 1.06217 1.06924 1.09613 1.09840 1.10805 Alpha virt. eigenvalues -- 1.11917 1.14921 1.15881 1.17031 1.17529 Alpha virt. eigenvalues -- 1.19672 1.21346 1.22213 1.22919 1.24062 Alpha virt. eigenvalues -- 1.24920 1.25745 1.26927 1.28266 1.29089 Alpha virt. eigenvalues -- 1.29458 1.31662 1.32845 1.33062 1.33627 Alpha virt. eigenvalues -- 1.35695 1.36135 1.37215 1.37836 1.38154 Alpha virt. eigenvalues -- 1.39879 1.41258 1.42285 1.42459 1.44460 Alpha virt. eigenvalues -- 1.45569 1.47066 1.47637 1.50877 1.52906 Alpha virt. eigenvalues -- 1.53219 1.54540 1.55229 1.56804 1.58682 Alpha virt. eigenvalues -- 1.59806 1.61002 1.62717 1.64274 1.65740 Alpha virt. eigenvalues -- 1.67819 1.68830 1.72698 1.77445 1.81785 Alpha virt. eigenvalues -- 1.82230 1.84216 1.84970 1.86082 1.87283 Alpha virt. eigenvalues -- 1.88256 1.90761 1.92191 1.93590 1.96127 Alpha virt. eigenvalues -- 1.96812 1.98862 2.00115 2.02963 2.03282 Alpha virt. eigenvalues -- 2.08378 2.08729 2.09207 2.10910 2.11575 Alpha virt. eigenvalues -- 2.13137 2.18145 2.20552 2.20762 2.24123 Alpha virt. eigenvalues -- 2.25393 2.26380 2.28222 2.29514 2.30829 Alpha virt. eigenvalues -- 2.31502 2.32246 2.33556 2.35653 2.35726 Alpha virt. eigenvalues -- 2.36724 2.38689 2.39606 2.40748 2.40936 Alpha virt. eigenvalues -- 2.41910 2.42277 2.42682 2.43754 2.44429 Alpha virt. eigenvalues -- 2.45328 2.45910 2.47930 2.48649 2.51155 Alpha virt. eigenvalues -- 2.52024 2.52236 2.55954 2.57677 2.58014 Alpha virt. eigenvalues -- 2.63427 2.65468 2.70283 2.72326 2.73068 Alpha virt. eigenvalues -- 2.75239 2.76493 2.78917 2.80501 2.81174 Alpha virt. eigenvalues -- 2.81949 2.82828 2.85938 2.90283 2.90415 Alpha virt. eigenvalues -- 2.94466 2.95225 2.95709 2.99501 3.00513 Alpha virt. eigenvalues -- 3.01463 3.01741 3.04856 3.06302 3.06682 Alpha virt. eigenvalues -- 3.08192 3.13593 3.20403 3.22579 3.24528 Alpha virt. eigenvalues -- 3.27952 3.29373 3.30671 3.33897 3.34728 Alpha virt. eigenvalues -- 3.35974 3.37058 3.37214 3.39619 3.40429 Alpha virt. eigenvalues -- 3.41964 3.43364 3.44178 3.46648 3.49535 Alpha virt. eigenvalues -- 3.51142 3.54067 3.54389 3.55373 3.58807 Alpha virt. eigenvalues -- 3.59209 3.60081 3.61137 3.61935 3.63158 Alpha virt. eigenvalues -- 3.64668 3.65487 3.66859 3.67594 3.68182 Alpha virt. eigenvalues -- 3.68921 3.70853 3.72526 3.74002 3.74650 Alpha virt. eigenvalues -- 3.76858 3.77620 3.78406 3.79119 3.80707 Alpha virt. eigenvalues -- 3.81498 3.84371 3.85975 3.88641 3.89118 Alpha virt. eigenvalues -- 3.90550 3.96483 3.97843 3.99212 4.00792 Alpha virt. eigenvalues -- 4.05006 4.07806 4.11277 4.16735 4.23843 Alpha virt. eigenvalues -- 4.24243 4.24938 4.25947 4.26371 4.28188 Alpha virt. eigenvalues -- 4.29726 4.29900 4.36322 4.39207 4.40267 Alpha virt. eigenvalues -- 4.43762 4.44525 4.47351 4.54593 4.55140 Alpha virt. eigenvalues -- 4.57633 4.58775 4.63370 4.64856 5.27714 Alpha virt. eigenvalues -- 5.58476 5.92011 6.91314 7.01511 7.07001 Alpha virt. eigenvalues -- 7.18865 7.36022 23.86907 23.97849 24.04110 Alpha virt. eigenvalues -- 24.07374 24.08767 24.09675 24.15670 24.17171 Alpha virt. eigenvalues -- 24.18005 24.23158 50.11845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.436986 -0.719194 -0.128611 0.097122 -0.026724 -0.270462 2 C -0.719194 7.451557 -0.367562 0.226459 -0.135122 0.189852 3 C -0.128611 -0.367562 6.372008 -0.364545 -0.093400 0.123828 4 C 0.097122 0.226459 -0.364545 5.810976 0.024666 -0.000508 5 C -0.026724 -0.135122 -0.093400 0.024666 5.561623 -0.002520 6 C -0.270462 0.189852 0.123828 -0.000508 -0.002520 5.770696 7 H -0.135558 0.023588 -0.012621 -0.028057 0.023501 0.504814 8 H -0.025077 0.008939 0.003402 0.014868 -0.070679 0.434935 9 O 0.044210 -0.016790 0.053273 -0.060198 0.125299 -0.052433 10 H 0.003932 -0.010311 0.001678 -0.055519 0.149583 -0.055510 11 H -0.036357 0.023641 -0.046979 -0.058625 0.570877 -0.062673 12 H -0.008162 0.024688 -0.143052 0.508845 0.025290 -0.029496 13 H 0.004169 0.007261 -0.021962 0.433640 -0.071836 0.014908 14 H 0.030815 -0.073225 0.390462 -0.010932 0.015904 -0.013061 15 H -0.060347 0.068804 0.402704 -0.009153 -0.011093 0.009342 16 C 0.566146 -1.271040 0.248728 -0.091027 0.081560 -0.150005 17 C -0.113034 0.059339 -0.018814 -0.011688 0.019590 0.013931 18 H 0.027795 -0.090585 0.000845 -0.001673 -0.000028 0.007775 19 H -0.022321 0.050849 -0.001461 -0.000335 -0.001876 -0.005879 20 H 0.005302 0.029505 0.002729 0.000231 0.000049 0.001016 21 C -0.102750 0.213325 -0.128796 0.016099 0.004289 -0.005015 22 H 0.000054 -0.041728 0.003035 0.007941 0.000519 -0.002105 23 H 0.001911 0.041613 0.003522 0.000401 -0.000187 0.000550 24 H 0.002324 -0.036740 0.004972 -0.004857 -0.000227 0.000161 25 C -0.097553 0.145982 -0.026709 -0.005934 -0.060129 0.031391 26 H -0.027774 0.070088 -0.022659 -0.000837 -0.000235 0.000972 27 H 0.004093 0.029561 0.006029 0.001482 -0.000362 0.001315 28 H 0.013572 -0.084854 0.017797 0.003601 0.002746 -0.001075 29 H -0.095687 0.542565 -0.066676 -0.010540 0.008513 -0.005080 30 H 0.428461 -0.079312 0.026966 -0.012662 0.011139 -0.013865 31 H 0.355991 0.105089 -0.054488 0.012305 -0.012089 -0.008877 7 8 9 10 11 12 1 C -0.135558 -0.025077 0.044210 0.003932 -0.036357 -0.008162 2 C 0.023588 0.008939 -0.016790 -0.010311 0.023641 0.024688 3 C -0.012621 0.003402 0.053273 0.001678 -0.046979 -0.143052 4 C -0.028057 0.014868 -0.060198 -0.055519 -0.058625 0.508845 5 C 0.023501 -0.070679 0.125299 0.149583 0.570877 0.025290 6 C 0.504814 0.434935 -0.052433 -0.055510 -0.062673 -0.029496 7 H 0.514056 -0.034054 -0.011026 0.003256 0.004600 -0.002320 8 H -0.034054 0.516681 0.002762 -0.001247 -0.008129 -0.000260 9 O -0.011026 0.002762 8.140429 0.223642 -0.069902 -0.010693 10 H 0.003256 -0.001247 0.223642 0.476119 0.008332 0.003081 11 H 0.004600 -0.008129 -0.069902 0.008332 0.543188 0.004531 12 H -0.002320 -0.000260 -0.010693 0.003081 0.004531 0.512915 13 H -0.000275 -0.000125 0.002890 -0.001170 -0.008104 -0.034086 14 H -0.000093 0.000138 -0.000557 0.000007 -0.000098 -0.005096 15 H -0.000609 -0.000030 -0.000113 -0.000033 -0.002050 0.005121 16 C -0.003862 0.000838 0.002506 -0.000644 -0.003491 -0.005107 17 C -0.000616 0.001016 -0.000387 0.000099 0.000488 0.000524 18 H -0.000028 0.000015 0.000003 0.000000 -0.000002 0.000001 19 H -0.000008 0.000019 0.000000 0.000000 -0.000001 -0.000002 20 H -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 21 C 0.000154 -0.000313 -0.000133 0.000098 0.000172 -0.001651 22 H 0.000003 0.000000 0.000002 0.000000 -0.000002 -0.000007 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 24 H 0.000004 0.000001 0.000000 0.000000 -0.000001 -0.000008 25 C 0.000362 -0.000318 0.000570 -0.000230 -0.001384 -0.000110 26 H -0.000011 0.000038 0.000008 0.000000 0.000025 -0.000002 27 H 0.000001 -0.000002 0.000000 0.000000 0.000002 0.000002 28 H 0.000005 -0.000003 0.000006 0.000000 0.000017 -0.000009 29 H -0.002450 0.000093 -0.000084 -0.000174 -0.000739 -0.002809 30 H -0.006537 -0.004839 -0.000586 0.000006 -0.000197 -0.000105 31 H 0.005139 -0.005863 -0.000121 -0.000046 -0.002071 -0.000599 13 14 15 16 17 18 1 C 0.004169 0.030815 -0.060347 0.566146 -0.113034 0.027795 2 C 0.007261 -0.073225 0.068804 -1.271040 0.059339 -0.090585 3 C -0.021962 0.390462 0.402704 0.248728 -0.018814 0.000845 4 C 0.433640 -0.010932 -0.009153 -0.091027 -0.011688 -0.001673 5 C -0.071836 0.015904 -0.011093 0.081560 0.019590 -0.000028 6 C 0.014908 -0.013061 0.009342 -0.150005 0.013931 0.007775 7 H -0.000275 -0.000093 -0.000609 -0.003862 -0.000616 -0.000028 8 H -0.000125 0.000138 -0.000030 0.000838 0.001016 0.000015 9 O 0.002890 -0.000557 -0.000113 0.002506 -0.000387 0.000003 10 H -0.001170 0.000007 -0.000033 -0.000644 0.000099 0.000000 11 H -0.008104 -0.000098 -0.002050 -0.003491 0.000488 -0.000002 12 H -0.034086 -0.005096 0.005121 -0.005107 0.000524 0.000001 13 H 0.516795 -0.005174 -0.005710 0.000730 -0.000356 0.000000 14 H -0.005174 0.547369 -0.033852 0.047701 -0.002359 0.000041 15 H -0.005710 -0.033852 0.509328 -0.055871 0.002691 0.000011 16 C 0.000730 0.047701 -0.055871 6.268424 -0.027104 0.063916 17 C -0.000356 -0.002359 0.002691 -0.027104 5.924631 0.357687 18 H 0.000000 0.000041 0.000011 0.063916 0.357687 0.520587 19 H 0.000001 0.000029 0.000003 -0.054887 0.402548 -0.026928 20 H 0.000000 -0.000040 -0.000007 -0.031296 0.427779 -0.026555 21 C 0.000495 -0.015267 0.004548 -0.029949 -0.167846 0.024257 22 H 0.000021 -0.000338 -0.000208 0.023136 0.034206 -0.000397 23 H -0.000001 0.000059 -0.000087 -0.036345 -0.037567 0.000034 24 H 0.000006 0.000042 0.000045 0.021545 -0.015305 -0.000001 25 C 0.000862 -0.011788 0.009803 0.062787 -0.246064 -0.010089 26 H 0.000000 0.000195 -0.001071 -0.028566 -0.003392 0.000679 27 H -0.000002 -0.000169 0.000263 -0.034046 -0.029928 -0.000111 28 H 0.000024 -0.001115 -0.003209 0.047083 0.026845 0.000201 29 H 0.000093 -0.005673 0.004415 -0.029431 -0.013371 -0.000168 30 H 0.000138 -0.000367 -0.000043 -0.010905 0.001028 -0.004223 31 H -0.000025 -0.000297 -0.002144 -0.030832 -0.002181 -0.001312 19 20 21 22 23 24 1 C -0.022321 0.005302 -0.102750 0.000054 0.001911 0.002324 2 C 0.050849 0.029505 0.213325 -0.041728 0.041613 -0.036740 3 C -0.001461 0.002729 -0.128796 0.003035 0.003522 0.004972 4 C -0.000335 0.000231 0.016099 0.007941 0.000401 -0.004857 5 C -0.001876 0.000049 0.004289 0.000519 -0.000187 -0.000227 6 C -0.005879 0.001016 -0.005015 -0.002105 0.000550 0.000161 7 H -0.000008 -0.000003 0.000154 0.000003 0.000000 0.000004 8 H 0.000019 -0.000001 -0.000313 0.000000 0.000000 0.000001 9 O 0.000000 0.000000 -0.000133 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000098 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000172 -0.000002 0.000000 -0.000001 12 H -0.000002 0.000000 -0.001651 -0.000007 -0.000005 -0.000008 13 H 0.000001 0.000000 0.000495 0.000021 -0.000001 0.000006 14 H 0.000029 -0.000040 -0.015267 -0.000338 0.000059 0.000042 15 H 0.000003 -0.000007 0.004548 -0.000208 -0.000087 0.000045 16 C -0.054887 -0.031296 -0.029949 0.023136 -0.036345 0.021545 17 C 0.402548 0.427779 -0.167846 0.034206 -0.037567 -0.015305 18 H -0.026928 -0.026555 0.024257 -0.000397 0.000034 -0.000001 19 H 0.502290 -0.024635 -0.018622 -0.000074 0.000030 0.001036 20 H -0.024635 0.507719 -0.028184 0.000155 0.001637 -0.000038 21 C -0.018622 -0.028184 5.903495 0.383593 0.428503 0.365811 22 H -0.000074 0.000155 0.383593 0.522959 -0.026362 -0.025934 23 H 0.000030 0.001637 0.428503 -0.026362 0.507496 -0.025327 24 H 0.001036 -0.000038 0.365811 -0.025934 -0.025327 0.510002 25 C 0.033692 -0.028538 -0.283992 -0.031458 -0.022020 0.040578 26 H -0.000283 0.000155 0.036214 0.000058 -0.000037 -0.000398 27 H 0.000045 0.001258 -0.034939 0.000159 0.001240 -0.000051 28 H -0.000376 -0.000025 -0.003336 0.000964 0.000102 -0.000010 29 H 0.000611 -0.000208 -0.007992 -0.000483 -0.000073 0.002781 30 H -0.000261 0.000747 -0.004835 0.000044 -0.000031 0.000095 31 H 0.000099 -0.000165 0.002074 0.000002 -0.000007 0.000037 25 26 27 28 29 30 1 C -0.097553 -0.027774 0.004093 0.013572 -0.095687 0.428461 2 C 0.145982 0.070088 0.029561 -0.084854 0.542565 -0.079312 3 C -0.026709 -0.022659 0.006029 0.017797 -0.066676 0.026966 4 C -0.005934 -0.000837 0.001482 0.003601 -0.010540 -0.012662 5 C -0.060129 -0.000235 -0.000362 0.002746 0.008513 0.011139 6 C 0.031391 0.000972 0.001315 -0.001075 -0.005080 -0.013865 7 H 0.000362 -0.000011 0.000001 0.000005 -0.002450 -0.006537 8 H -0.000318 0.000038 -0.000002 -0.000003 0.000093 -0.004839 9 O 0.000570 0.000008 0.000000 0.000006 -0.000084 -0.000586 10 H -0.000230 0.000000 0.000000 0.000000 -0.000174 0.000006 11 H -0.001384 0.000025 0.000002 0.000017 -0.000739 -0.000197 12 H -0.000110 -0.000002 0.000002 -0.000009 -0.002809 -0.000105 13 H 0.000862 0.000000 -0.000002 0.000024 0.000093 0.000138 14 H -0.011788 0.000195 -0.000169 -0.001115 -0.005673 -0.000367 15 H 0.009803 -0.001071 0.000263 -0.003209 0.004415 -0.000043 16 C 0.062787 -0.028566 -0.034046 0.047083 -0.029431 -0.010905 17 C -0.246064 -0.003392 -0.029928 0.026845 -0.013371 0.001028 18 H -0.010089 0.000679 -0.000111 0.000201 -0.000168 -0.004223 19 H 0.033692 -0.000283 0.000045 -0.000376 0.000611 -0.000261 20 H -0.028538 0.000155 0.001258 -0.000025 -0.000208 0.000747 21 C -0.283992 0.036214 -0.034939 -0.003336 -0.007992 -0.004835 22 H -0.031458 0.000058 0.000159 0.000964 -0.000483 0.000044 23 H -0.022020 -0.000037 0.001240 0.000102 -0.000073 -0.000031 24 H 0.040578 -0.000398 -0.000051 -0.000010 0.002781 0.000095 25 C 5.859784 0.360843 0.439142 0.356327 0.011999 0.007953 26 H 0.360843 0.509364 -0.025464 -0.026028 -0.000508 -0.000490 27 H 0.439142 -0.025464 0.501992 -0.025294 -0.000157 -0.000054 28 H 0.356327 -0.026028 -0.025294 0.517015 -0.000155 0.000063 29 H 0.011999 -0.000508 -0.000157 -0.000155 0.521665 -0.004420 30 H 0.007953 -0.000490 -0.000054 0.000063 -0.004420 0.547777 31 H -0.002336 -0.002618 -0.000103 -0.000049 0.004371 -0.033292 31 1 C 0.355991 2 C 0.105089 3 C -0.054488 4 C 0.012305 5 C -0.012089 6 C -0.008877 7 H 0.005139 8 H -0.005863 9 O -0.000121 10 H -0.000046 11 H -0.002071 12 H -0.000599 13 H -0.000025 14 H -0.000297 15 H -0.002144 16 C -0.030832 17 C -0.002181 18 H -0.001312 19 H 0.000099 20 H -0.000165 21 C 0.002074 22 H 0.000002 23 H -0.000007 24 H 0.000037 25 C -0.002336 26 H -0.002618 27 H -0.000103 28 H -0.000049 29 H 0.004371 30 H -0.033292 31 H 0.508440 Mulliken charges: 1 1 C -0.153273 2 C -0.386242 3 C -0.163641 4 C -0.431546 5 C -0.138643 6 C -0.426924 7 H 0.158648 8 H 0.167197 9 O -0.372576 10 H 0.255052 11 H 0.144932 12 H 0.158580 13 H 0.166793 14 H 0.146739 15 H 0.168552 16 C 0.459305 17 C -0.582391 18 H 0.158252 19 H 0.166696 20 H 0.161412 21 C -0.549504 22 H 0.152244 23 H 0.160950 24 H 0.159460 25 C -0.533422 26 H 0.161736 27 H 0.164097 28 H 0.159172 29 H 0.149771 30 H 0.152607 31 H 0.165968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.165301 2 C -0.236471 3 C 0.151650 4 C -0.106173 5 C 0.006289 6 C -0.101079 9 O -0.117525 16 C 0.459305 17 C -0.096031 21 C -0.076851 25 C -0.048417 Electronic spatial extent (au): = 2257.1827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6381 Y= 0.0220 Z= -0.9790 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7047 YY= -72.5193 ZZ= -70.2136 XY= 0.0700 XZ= -4.7511 YZ= -0.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5588 YY= 2.6266 ZZ= 4.9323 XY= 0.0700 XZ= -4.7511 YZ= -0.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.7366 YYY= -0.9389 ZZZ= -3.3732 XYY= 6.8609 XXY= 0.2943 XXZ= -20.4871 XZZ= 16.3353 YZZ= 0.9040 YYZ= 1.7222 XYZ= 0.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2379.5719 YYYY= -563.3345 ZZZZ= -317.5401 XXXY= 0.8455 XXXZ= -100.4237 YYYX= 1.6931 YYYZ= -0.2165 ZZZX= -4.6071 ZZZY= -0.0402 XXYY= -471.6242 XXZZ= -391.3486 YYZZ= -149.8483 XXYZ= -0.4312 YYXZ= -0.3086 ZZXY= -1.5008 N-N= 6.905540882097D+02 E-N=-2.468696084704D+03 KE= 4.662712991038D+02 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-311+G(2d,p)\C10H20O1\ZDANOVSKAIA\29-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\4. trans-4-tB u-cyclohexanol\\0,1\C\C,1,1.534845564\C,2,1.534600499,1,108.7960538\C, 3,1.529210155,2,111.8999165,1,-56.51680463,0\C,4,1.521218466,3,111.099 1113,2,57.72640188,0\C,1,1.530548879,2,111.8385671,3,55.4148658,0\H,6, 1.098316013,1,109.1873488,2,63.84127723,0\H,6,1.09205633,1,110.8414694 ,2,-178.4281619,0\O,5,1.419063552,6,111.9095842,1,-179.3722527,0\H,9,0 .962606998,5,108.2117229,6,-62.11314298,0\H,5,1.095220311,6,108.901242 6,1,-64.19684237,0\H,4,1.098092996,5,108.5370867,6,64.84620215,0\H,4,1 .09202142,5,109.3584101,6,-178.5182807,0\H,3,1.09106641,4,109.4048638, 5,-178.8160791,0\H,3,1.095622452,4,108.510431,5,-62.66382129,0\C,2,1.5 54710255,1,114.1370714,6,-176.7135339,0\C,16,1.53376975,2,110.0775971, 1,50.04643464,0\H,17,1.09084778,16,111.9204834,2,-70.91435267,0\H,17,1 .093917777,16,111.1147928,2,50.21296064,0\H,17,1.092340567,16,110.0337 67,2,169.642532,0\C,16,1.534169712,2,109.548711,1,168.2316178,0\H,21,1 .090643864,16,112.1636385,2,63.3784481,0\H,21,1.09253051,16,110.121640 1,2,-177.1196265,0\H,21,1.093250517,16,110.8968621,2,-57.79065785,0\C, 16,1.532837601,2,112.1307949,1,-71.01016129,0\H,25,1.092264833,16,111. 7567826,2,55.66264782,0\H,25,1.092777871,16,109.7896039,2,174.9120797, 0\H,25,1.091395428,16,111.758465,2,-65.89920009,0\H,2,1.100348902,1,10 6.7501572,6,-60.08637727,0\H,1,1.09044942,2,110.7487875,3,176.8564171, 0\H,1,1.096191557,2,109.5175571,3,-65.55089674,0\\Version=EM64L-G09Rev D.01\State=1-A\HF=-468.2665919\RMSD=9.041e-09\Dipole=-0.6141053,0.0610 598,0.4277243\Quadrupole=-3.2186263,3.871769,-0.6531426,2.6746061,3.67 13542,-1.8388487\PG=C01 [X(C10H20O1)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 1 hours 3 minutes 55.7 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Mon May 29 08:39:59 2017.