Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124654/Gau-23265.inp" -scrdir="/scratch/webmo-13362/124654/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23266. 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. cis-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 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 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 1.53494 B2 1.53468 B3 1.52861 B4 1.52565 B5 1.53042 B6 1.09503 B7 1.09209 B8 1.09692 B9 1.425 B10 0.96142 B11 1.09526 B12 1.09535 B13 1.09154 B14 1.0937 B15 1.55517 B16 1.53388 B17 1.09098 B18 1.09387 B19 1.09251 B20 1.534 B21 1.09072 B22 1.09268 B23 1.09327 B24 1.53245 B25 1.09211 B26 1.09284 B27 1.09145 B28 1.10109 B29 1.0907 B30 1.09414 A1 108.58543 A2 111.58356 A3 111.45295 A4 111.60464 A5 109.54794 A6 110.42153 A7 109.26471 A8 106.6989 A9 108.75253 A10 108.4766 A11 109.6424 A12 109.36597 A13 108.42028 A14 114.17301 A15 110.16882 A16 111.85826 A17 111.10898 A18 109.97803 A19 109.52887 A20 112.18843 A21 110.19352 A22 110.80524 A23 111.95993 A24 111.61257 A25 109.84848 A26 111.64703 A27 106.91383 A28 110.67149 A29 109.79935 D1 -57.49725 D2 57.56108 D3 56.52726 D4 64.04335 D5 -177.84576 D6 174.67646 D7 -67.27343 D8 176.8473 D9 66.76381 D10 -177.13389 D11 -179.09205 D12 -62.47144 D13 -176.03764 D14 48.42556 D15 -71.47055 D16 49.62371 D17 169.08543 D18 166.55418 D19 61.00294 D20 -179.33875 D21 -60.02961 D22 -72.62388 D23 53.88886 D24 173.31131 D25 -67.38039 D26 -59.23313 D27 177.38318 D28 -64.27939 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 1.534940 3 6 0 1.454648 0.000000 2.024072 4 6 0 2.231070 -1.198785 1.479332 5 6 0 2.213272 -1.228731 -0.045919 6 6 0 0.784787 -1.186910 -0.563499 7 1 0 0.290453 -2.121511 -0.278477 8 1 0 0.804588 -1.147105 -1.654679 9 1 0 2.700492 -2.144789 -0.401840 10 8 0 2.881200 -0.096232 -0.595412 11 1 0 3.776588 -0.066142 -0.246553 12 1 0 1.790735 -2.130633 1.849964 13 1 0 3.266807 -1.177871 1.835130 14 1 0 1.502845 -0.002763 3.114546 15 1 0 1.945608 0.914861 1.680323 16 6 0 -0.862435 1.126587 2.171771 17 6 0 -2.248834 1.165631 1.516660 18 1 0 -2.205590 1.551440 0.497095 19 1 0 -2.698691 0.168994 1.486889 20 1 0 -2.913365 1.818057 2.087906 21 6 0 -1.063737 0.836502 3.664578 22 1 0 -0.119183 0.804905 4.209090 23 1 0 -1.678713 1.616042 4.120722 24 1 0 -1.573013 -0.120052 3.809058 25 6 0 -0.208849 2.504246 2.019208 26 1 0 0.034050 2.721021 0.976749 27 1 0 -0.893447 3.280598 2.369771 28 1 0 0.707791 2.582274 2.606526 29 1 0 -0.457841 -0.948764 1.855283 30 1 0 -1.019415 -0.046591 -0.385027 31 1 0 0.446767 0.927458 -0.370614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534940 0.000000 3 C 2.492563 1.534683 0.000000 4 C 2.933118 2.533347 1.528613 0.000000 5 C 2.531888 2.984538 2.523916 1.525649 0.000000 6 C 1.530417 2.535369 2.924550 2.503005 1.519937 7 H 2.159334 2.806003 3.340343 2.776204 2.132691 8 H 2.168219 3.483803 3.907894 3.443770 2.139898 9 H 3.471923 3.955237 3.469481 2.157334 1.096917 10 O 2.943652 3.584546 2.984293 2.437797 1.424999 11 H 3.785205 4.176208 3.248310 2.578795 1.958526 12 H 3.341960 2.800994 2.163993 1.095264 2.141574 13 H 3.927736 3.485616 2.169562 1.095346 2.156588 14 H 3.458171 2.180299 1.091542 2.152836 3.463559 15 H 2.728708 2.154878 1.093698 2.142285 2.765238 16 C 2.594143 1.555167 2.580675 3.931487 4.463814 17 C 2.952322 2.533039 3.915603 5.065708 5.299529 18 H 2.742024 2.889415 4.258635 5.311542 5.248862 19 H 3.085827 2.704404 4.191342 5.115996 5.332027 20 H 4.019003 3.478333 4.731696 5.994740 6.333919 21 C 3.906456 2.523218 3.119817 4.446734 5.363931 22 H 4.287017 2.795201 2.810537 4.121897 5.261285 23 H 4.733922 3.480795 4.101888 5.494232 6.371905 24 H 4.122827 2.767741 3.516720 4.589372 5.515974 25 C 3.223673 2.559176 3.006409 4.467338 4.905765 26 H 2.891220 2.777893 3.243291 4.521544 4.625515 27 H 4.144440 3.501073 4.049121 5.533566 5.985090 28 H 3.736722 2.883991 2.750489 4.229344 4.881157 29 H 2.133505 1.101086 2.141555 2.726553 3.290561 30 H 1.090698 2.174316 3.453536 3.920336 3.458715 31 H 1.094136 2.165852 2.758718 3.335708 2.806264 6 7 8 9 10 6 C 0.000000 7 H 1.095026 0.000000 8 H 1.092085 1.762877 0.000000 9 H 2.147927 2.413306 2.481820 0.000000 10 O 2.363376 3.303660 2.557088 2.065602 0.000000 11 H 3.210522 4.047060 3.461804 2.345820 0.961419 12 H 2.779811 2.604072 3.771252 2.428679 3.362702 13 H 3.451656 3.770474 4.271094 2.501936 2.688154 14 H 3.930118 4.179903 4.954048 4.288077 3.958837 15 H 3.286288 3.974417 4.083610 3.777130 2.660190 16 C 3.943008 4.228830 4.752931 5.479034 4.813251 17 C 4.366276 4.525019 4.972879 6.255825 5.689498 18 H 4.191155 4.508028 4.579677 6.208046 5.457456 19 H 4.263471 4.159075 4.886156 6.170256 5.961669 20 H 5.453083 5.602180 6.051637 7.308788 6.666460 21 C 5.038638 5.111883 5.976607 6.292318 5.880479 22 H 5.249961 5.373078 6.248798 6.157267 5.735641 23 H 5.988931 6.099169 6.867097 7.333134 6.779867 24 H 5.081010 4.917956 6.046507 6.331988 6.264178 25 C 4.613277 5.189055 5.277960 5.994937 4.811146 26 H 4.267071 5.009137 4.741365 5.717213 4.302890 27 H 5.601711 6.131689 6.219652 7.073404 5.868837 28 H 4.925621 5.533806 5.663525 5.946953 4.706433 29 H 2.729715 2.547197 3.735358 4.062038 4.228701 30 H 2.141804 2.456094 2.479946 4.270881 3.906599 31 H 2.149888 3.054364 2.465902 3.810375 2.650461 11 12 13 14 15 11 H 0.000000 12 H 3.549806 0.000000 13 H 2.414379 1.756919 0.000000 14 H 4.058437 2.491962 2.475751 0.000000 15 H 2.833321 3.054144 2.479729 1.759281 0.000000 16 C 5.365764 4.213353 4.740726 2.785463 2.858575 17 C 6.397804 5.224420 6.001310 4.241872 4.205118 18 H 6.241477 5.599869 6.259921 4.797821 4.363222 19 H 6.707409 5.057178 6.125559 4.509065 4.707786 20 H 7.331806 6.146326 6.872700 4.885928 4.958983 21 C 6.288120 4.499413 5.114508 2.755765 3.605491 22 H 5.982350 4.222634 4.586067 2.116915 3.266514 23 H 7.187707 5.588468 6.122748 3.708804 4.425257 24 H 6.713354 4.381242 5.332844 3.155472 4.240666 25 C 5.255880 5.050651 5.066759 3.227190 2.698643 26 H 4.824037 5.233258 5.137012 3.761188 2.722367 27 H 6.313085 6.062709 6.121396 4.132477 3.759292 28 H 4.956984 4.894553 4.613275 2.751838 2.273831 29 H 4.809067 2.540263 3.731742 2.514946 3.046355 30 H 4.798041 4.151548 4.957881 4.314015 3.739174 31 H 3.477117 4.011127 4.153354 3.758584 2.540281 16 17 18 19 20 16 C 0.000000 17 C 1.533883 0.000000 18 H 2.188403 1.090977 0.000000 19 H 2.181257 1.093866 1.770311 0.000000 20 H 2.165983 1.092513 1.761452 1.768253 0.000000 21 C 1.533996 2.475143 3.442080 2.803742 2.621158 22 H 2.192389 3.451770 4.323114 3.803764 3.651486 23 H 2.168937 2.703525 3.662301 3.173544 2.386947 24 H 2.177094 2.713818 3.763395 2.596761 2.918077 25 C 1.532447 2.491181 2.685450 3.454863 2.791054 26 H 2.184944 2.814658 2.571764 3.773719 3.276778 27 H 2.163314 2.652914 2.866813 3.704115 2.509690 28 H 2.184868 3.454898 3.741672 4.322225 3.737080 29 H 2.137975 2.791592 3.339209 2.531107 3.706617 30 H 2.817481 2.568534 2.176891 2.523987 3.630339 31 H 2.866597 3.299211 2.859592 3.730883 4.257696 21 22 23 24 25 21 C 0.000000 22 H 1.090722 0.000000 23 H 1.092678 1.760081 0.000000 24 H 1.093266 1.768952 1.767011 0.000000 25 C 2.493881 2.773334 2.713994 3.457086 0.000000 26 H 3.461353 3.760719 3.746878 4.321610 1.092114 27 H 2.771124 3.179880 2.540318 3.754700 1.092836 28 H 2.702870 2.532022 2.986937 3.735065 1.091449 29 H 2.613012 2.954733 3.633314 2.397417 3.465854 30 H 4.145011 4.758295 4.847762 4.231101 3.597795 31 H 4.309601 4.616168 5.016364 4.758828 2.937233 26 27 28 29 30 26 H 0.000000 27 H 1.764620 0.000000 28 H 1.768997 1.762859 0.000000 29 H 3.805403 4.282750 3.793586 0.000000 30 H 3.259432 4.321454 4.340917 2.479570 0.000000 31 H 2.280918 3.852680 3.416125 3.048465 1.760303 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 0.389832 1.259182 -0.004465 2 6 0 -0.398960 0.016802 -0.440746 3 6 0 0.394829 -1.233159 -0.037326 4 6 0 1.794499 -1.233015 -0.651802 5 6 0 2.579560 0.012349 -0.251362 6 6 0 1.799587 1.269449 -0.600001 7 1 0 1.736000 1.340750 -1.690852 8 1 0 2.355904 2.140523 -0.247309 9 1 0 3.541893 0.025902 -0.777630 10 8 0 2.811025 0.050699 1.154190 11 1 0 3.260973 -0.757749 1.415506 12 1 0 1.724425 -1.262745 -1.744418 13 1 0 2.346021 -2.129367 -0.348226 14 1 0 -0.129632 -2.144051 -0.331743 15 1 0 0.495423 -1.254697 1.051523 16 6 0 -1.873914 -0.006471 0.051710 17 6 0 -2.551672 1.337272 -0.244596 18 1 0 -2.177489 2.132262 0.402095 19 1 0 -2.392456 1.638033 -1.284181 20 1 0 -3.628488 1.256856 -0.078508 21 6 0 -2.649722 -1.092908 -0.703883 22 1 0 -2.236080 -2.087808 -0.534331 23 1 0 -3.691362 -1.110855 -0.374324 24 1 0 -2.641532 -0.898804 -1.779749 25 6 0 -1.971642 -0.284061 1.555634 26 1 0 -1.363016 0.414365 2.133983 27 1 0 -3.007553 -0.175633 1.886424 28 1 0 -1.651436 -1.298599 1.799439 29 1 0 -0.447840 0.038267 -1.540537 30 1 0 -0.122907 2.169931 -0.316326 31 1 0 0.466575 1.285177 1.086667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836850 0.6784820 0.6320935 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 700.2397500118 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= 3.23D-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) = -468.266483756 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.10204546D+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. 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= 2.68D+01 6.49D-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= 2.41D-01 6.48D-02. 3 vectors produced by pass 2 Test12= 5.47D-13 3.33D-08 XBig12= 1.77D-03 7.07D-03. 3 vectors produced by pass 3 Test12= 5.47D-13 3.33D-08 XBig12= 2.23D-05 6.26D-04. 3 vectors produced by pass 4 Test12= 5.47D-13 3.33D-08 XBig12= 2.03D-07 6.17D-05. 3 vectors produced by pass 5 Test12= 5.47D-13 3.33D-08 XBig12= 1.68D-09 6.41D-06. 3 vectors produced by pass 6 Test12= 5.47D-13 3.33D-08 XBig12= 1.18D-11 4.32D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 164.2726 Anisotropy = 18.0218 XX= 164.1585 YX= 9.9565 ZX= -0.0015 XY= 3.2796 YY= 171.8076 ZY= 3.6857 XZ= 5.2826 YZ= 1.5273 ZZ= 156.8519 Eigenvalues: 155.9784 160.5523 176.2872 2 C Isotropic = 134.5344 Anisotropy = 31.7381 XX= 143.6776 YX= 0.0280 ZX= -8.5242 XY= 0.2108 YY= 114.3103 ZY= 0.5844 XZ= -13.4727 YZ= -1.6808 ZZ= 145.6152 Eigenvalues: 114.3005 133.6095 155.6931 3 C Isotropic = 164.2221 Anisotropy = 18.6981 XX= 161.7033 YX= -11.1586 ZX= -0.7362 XY= -6.1123 YY= 171.4358 ZY= -3.6067 XZ= 2.8802 YZ= 0.5066 ZZ= 159.5272 Eigenvalues: 156.6498 159.3290 176.6875 4 C Isotropic = 147.6527 Anisotropy = 17.0979 XX= 147.2355 YX= 6.8393 ZX= 8.9198 XY= 8.8276 YY= 148.5861 ZY= 6.2601 XZ= 4.3909 YZ= -1.9620 ZZ= 147.1364 Eigenvalues: 138.2812 145.6255 159.0513 5 C Isotropic = 118.1050 Anisotropy = 55.3099 XX= 98.6762 YX= 2.4117 ZX= 11.3309 XY= 2.4476 YY= 101.4249 ZY= -2.1598 XZ= 1.3941 YZ= -1.5042 ZZ= 154.2139 Eigenvalues: 96.5395 102.7972 154.9783 6 C Isotropic = 151.5650 Anisotropy = 13.4437 XX= 152.2281 YX= -6.7796 ZX= 4.1509 XY= -7.5355 YY= 151.0958 ZY= -6.3228 XZ= 0.9232 YZ= 0.2467 ZZ= 151.3709 Eigenvalues: 144.4378 149.7296 160.5274 7 H Isotropic = 30.7680 Anisotropy = 8.7242 XX= 29.4283 YX= 0.4632 ZX= -2.1231 XY= 0.7241 YY= 28.9307 ZY= -3.8957 XZ= -1.7684 YZ= -3.7929 ZZ= 33.9449 Eigenvalues: 26.7745 28.9452 36.5841 8 H Isotropic = 30.0658 Anisotropy = 10.2686 XX= 31.6126 YX= 4.0101 ZX= -0.0354 XY= 4.5590 YY= 33.4457 ZY= 0.1531 XZ= 0.1872 YZ= -0.0106 ZZ= 25.1390 Eigenvalues: 25.1381 28.1477 36.9115 9 H Isotropic = 28.1445 Anisotropy = 8.1032 XX= 31.5831 YX= 0.0305 ZX= -1.7827 XY= 0.3210 YY= 23.9881 ZY= 0.0535 XZ= -4.2718 YZ= -0.3174 ZZ= 28.8623 Eigenvalues: 23.9830 26.9039 33.5466 10 O Isotropic = 268.2959 Anisotropy = 111.0733 XX= 244.1003 YX= -28.5017 ZX= 55.4373 XY= -31.8774 YY= 311.5664 ZY= -37.0154 XZ= 35.6337 YZ= -13.7013 ZZ= 249.2209 Eigenvalues: 200.8360 261.7069 342.3448 11 H Isotropic = 32.4449 Anisotropy = 18.2652 XX= 30.4421 YX= -7.1647 ZX= 5.5238 XY= -7.4774 YY= 35.1435 ZY= -4.1963 XZ= 5.9361 YZ= -5.3992 ZZ= 31.7490 Eigenvalues: 24.3240 28.3890 44.6217 12 H Isotropic = 30.5782 Anisotropy = 8.3086 XX= 29.1263 YX= -0.5352 ZX= -1.6362 XY= -0.7570 YY= 28.6463 ZY= 3.6268 XZ= -1.6107 YZ= 3.3338 ZZ= 33.9621 Eigenvalues: 26.9145 28.7029 36.1173 13 H Isotropic = 30.5514 Anisotropy = 9.7583 XX= 32.0531 YX= -3.8221 ZX= -0.6165 XY= -4.3675 YY= 33.6693 ZY= 0.3877 XZ= 0.0152 YZ= 0.3981 ZZ= 25.9319 Eigenvalues: 25.9098 28.6875 37.0570 14 H Isotropic = 30.6442 Anisotropy = 7.9846 XX= 32.6475 YX= 0.6612 ZX= 0.0091 XY= 2.0930 YY= 35.0890 ZY= 1.8453 XZ= -0.1081 YZ= 1.9975 ZZ= 24.1961 Eigenvalues: 23.8580 32.1074 35.9672 15 H Isotropic = 30.5527 Anisotropy = 4.3616 XX= 32.3909 YX= -0.8345 ZX= -0.6533 XY= -0.3495 YY= 27.1666 ZY= -3.1596 XZ= -0.2597 YZ= -2.6186 ZZ= 32.1005 Eigenvalues: 25.7545 32.4432 33.4604 16 C Isotropic = 150.5712 Anisotropy = 12.0085 XX= 158.4887 YX= -1.7619 ZX= 1.3462 XY= -0.3028 YY= 146.3252 ZY= -0.3573 XZ= -1.6389 YZ= -0.4220 ZZ= 146.8997 Eigenvalues: 146.0492 147.0875 158.5768 17 C Isotropic = 155.1306 Anisotropy = 41.7340 XX= 148.4618 YX= -19.2016 ZX= 2.6343 XY= -12.7564 YY= 171.1851 ZY= -12.2190 XZ= 1.3850 YZ= -11.3686 ZZ= 145.7449 Eigenvalues: 137.6079 144.8306 182.9532 18 H Isotropic = 31.0125 Anisotropy = 7.8634 XX= 30.3062 YX= -1.4507 ZX= -0.1536 XY= -0.3471 YY= 35.4131 ZY= 2.9376 XZ= 0.1811 YZ= 2.0899 ZZ= 27.3184 Eigenvalues: 26.5828 30.2001 36.2548 19 H Isotropic = 31.4819 Anisotropy = 8.9913 XX= 29.9227 YX= -1.6492 ZX= 1.8575 XY= -1.5592 YY= 31.5330 ZY= -4.9837 XZ= 1.1266 YZ= -4.0742 ZZ= 32.9899 Eigenvalues: 27.6381 29.3315 37.4761 20 H Isotropic = 31.2537 Anisotropy = 9.6498 XX= 36.4790 YX= -2.6092 ZX= -0.3605 XY= -3.4781 YY= 29.9810 ZY= -0.2914 XZ= -0.3448 YZ= -0.2592 ZZ= 27.3011 Eigenvalues: 27.2019 28.8724 37.6869 21 C Isotropic = 155.4468 Anisotropy = 50.4221 XX= 149.6717 YX= 18.7945 ZX= 12.6948 XY= 20.6678 YY= 157.9269 ZY= 18.5116 XZ= 7.0788 YZ= 20.2286 ZZ= 158.7418 Eigenvalues: 132.3162 144.9626 189.0615 22 H Isotropic = 30.8884 Anisotropy = 7.6526 XX= 30.5000 YX= 1.2933 ZX= 1.1203 XY= 0.0237 YY= 35.6488 ZY= 0.8876 XZ= 0.6136 YZ= 2.0345 ZZ= 26.5163 Eigenvalues: 26.1551 30.5199 35.9901 23 H Isotropic = 31.2116 Anisotropy = 9.8622 XX= 36.5187 YX= 2.7438 ZX= -0.0925 XY= 3.8833 YY= 29.0386 ZY= 0.7443 XZ= 0.1776 YZ= 0.8665 ZZ= 28.0774 Eigenvalues: 27.1730 28.6753 37.7864 24 H Isotropic = 31.4761 Anisotropy = 9.4531 XX= 29.7408 YX= 0.9820 ZX= 3.4843 XY= 1.1397 YY= 28.6572 ZY= 2.5538 XZ= 2.5989 YZ= 1.2734 ZZ= 36.0304 Eigenvalues: 28.0071 28.6431 37.7782 25 C Isotropic = 163.4848 Anisotropy = 35.8952 XX= 149.8964 YX= -0.7922 ZX= -1.8793 XY= -4.2286 YY= 154.4678 ZY= -4.9799 XZ= 4.8536 YZ= -7.7042 ZZ= 186.0901 Eigenvalues: 148.7408 154.2986 187.4149 26 H Isotropic = 31.1629 Anisotropy = 7.9657 XX= 30.1655 YX= 2.0155 ZX= 0.3287 XY= 1.9594 YY= 28.1497 ZY= 2.1992 XZ= 1.2508 YZ= 3.3843 ZZ= 35.1734 Eigenvalues: 26.4350 30.5802 36.4734 27 H Isotropic = 31.5085 Anisotropy = 9.6935 XX= 34.0689 YX= -0.3073 ZX= -4.1978 XY= -0.3703 YY= 27.6755 ZY= -0.5952 XZ= -4.7988 YZ= -0.5870 ZZ= 32.7810 Eigenvalues: 27.3767 29.1779 37.9708 28 H Isotropic = 31.3556 Anisotropy = 8.2185 XX= 29.5281 YX= -1.2380 ZX= -1.1620 XY= -1.5196 YY= 32.5503 ZY= -3.7519 XZ= -0.5119 YZ= -5.3083 ZZ= 31.9883 Eigenvalues: 26.8293 30.4028 36.8345 29 H Isotropic = 31.2500 Anisotropy = 3.7211 XX= 32.3065 YX= 0.5652 ZX= 0.3364 XY= 0.3650 YY= 27.8279 ZY= 0.0081 XZ= 0.4684 YZ= -0.0842 ZZ= 33.6155 Eigenvalues: 27.7790 32.2402 33.7307 30 H Isotropic = 30.6624 Anisotropy = 7.9106 XX= 33.3345 YX= -0.9096 ZX= -0.1144 XY= -2.1857 YY= 34.7898 ZY= -1.7195 XZ= -0.5032 YZ= -1.9435 ZZ= 23.8630 Eigenvalues: 23.5323 32.5189 35.9361 31 H Isotropic = 30.4757 Anisotropy = 4.6989 XX= 31.6887 YX= 0.8509 ZX= -0.4059 XY= 0.5853 YY= 27.3433 ZY= 3.0811 XZ= -0.2294 YZ= 2.4326 ZZ= 32.3952 Eigenvalues: 26.0214 31.7975 33.6083 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 -- -19.61737 -10.58116 -10.54072 -10.53034 -10.52962 Alpha occ. eigenvalues -- -10.52419 -10.52298 -10.51934 -10.51621 -10.51587 Alpha occ. eigenvalues -- -10.51497 -1.14268 -0.94338 -0.89917 -0.83843 Alpha occ. eigenvalues -- -0.81722 -0.77242 -0.77180 -0.69990 -0.69341 Alpha occ. eigenvalues -- -0.64114 -0.60299 -0.57544 -0.55816 -0.52483 Alpha occ. eigenvalues -- -0.52136 -0.50292 -0.49774 -0.48833 -0.47494 Alpha occ. eigenvalues -- -0.45138 -0.44649 -0.43669 -0.42957 -0.42300 Alpha occ. eigenvalues -- -0.41917 -0.40909 -0.39952 -0.38904 -0.37852 Alpha occ. eigenvalues -- -0.36557 -0.35532 -0.34175 -0.33201 Alpha virt. eigenvalues -- 0.00721 0.01931 0.02248 0.02803 0.03727 Alpha virt. eigenvalues -- 0.04150 0.04635 0.04741 0.05401 0.06762 Alpha virt. eigenvalues -- 0.07017 0.07186 0.07852 0.08076 0.08323 Alpha virt. eigenvalues -- 0.09364 0.10277 0.10809 0.10976 0.11705 Alpha virt. eigenvalues -- 0.11990 0.12311 0.12959 0.14361 0.15069 Alpha virt. eigenvalues -- 0.15253 0.16017 0.16096 0.16240 0.17477 Alpha virt. eigenvalues -- 0.17912 0.18416 0.18671 0.19325 0.19481 Alpha virt. eigenvalues -- 0.20491 0.20948 0.21625 0.21690 0.22191 Alpha virt. eigenvalues -- 0.22849 0.23224 0.23871 0.24054 0.24341 Alpha virt. eigenvalues -- 0.25168 0.25762 0.26130 0.26677 0.27006 Alpha virt. eigenvalues -- 0.27335 0.27742 0.28218 0.28666 0.29113 Alpha virt. eigenvalues -- 0.29451 0.30130 0.30556 0.31005 0.31617 Alpha virt. eigenvalues -- 0.32559 0.33132 0.33450 0.34138 0.34511 Alpha virt. eigenvalues -- 0.35206 0.35541 0.36224 0.37447 0.37881 Alpha virt. eigenvalues -- 0.38513 0.38897 0.39879 0.42131 0.44553 Alpha virt. eigenvalues -- 0.44704 0.46748 0.46943 0.48220 0.49278 Alpha virt. eigenvalues -- 0.49656 0.51363 0.53290 0.53829 0.54421 Alpha virt. eigenvalues -- 0.55181 0.55765 0.56471 0.57386 0.58135 Alpha virt. eigenvalues -- 0.59239 0.60078 0.60603 0.62255 0.62817 Alpha virt. eigenvalues -- 0.63370 0.65311 0.65395 0.66388 0.67191 Alpha virt. eigenvalues -- 0.67538 0.68992 0.69091 0.69737 0.69952 Alpha virt. eigenvalues -- 0.70592 0.71023 0.71181 0.71449 0.72534 Alpha virt. eigenvalues -- 0.72969 0.73735 0.75025 0.75176 0.77255 Alpha virt. eigenvalues -- 0.77651 0.78801 0.79355 0.79551 0.81010 Alpha virt. eigenvalues -- 0.81140 0.81405 0.82324 0.83001 0.84364 Alpha virt. eigenvalues -- 0.85259 0.86651 0.88713 0.90131 0.91616 Alpha virt. eigenvalues -- 0.92418 0.92846 0.94598 0.95203 0.97244 Alpha virt. eigenvalues -- 0.98434 1.01057 1.02380 1.03623 1.05709 Alpha virt. eigenvalues -- 1.06760 1.08873 1.10672 1.10945 1.12484 Alpha virt. eigenvalues -- 1.12894 1.14403 1.15950 1.18070 1.18960 Alpha virt. eigenvalues -- 1.20152 1.22137 1.23351 1.23634 1.24864 Alpha virt. eigenvalues -- 1.25580 1.26456 1.28516 1.28913 1.30002 Alpha virt. eigenvalues -- 1.30633 1.31421 1.32390 1.33516 1.34723 Alpha virt. eigenvalues -- 1.36908 1.37495 1.38153 1.39886 1.40870 Alpha virt. eigenvalues -- 1.42551 1.43291 1.43779 1.44845 1.45469 Alpha virt. eigenvalues -- 1.46699 1.46826 1.48207 1.49065 1.50699 Alpha virt. eigenvalues -- 1.51965 1.54872 1.55818 1.57033 1.57697 Alpha virt. eigenvalues -- 1.58056 1.59659 1.62668 1.64034 1.66130 Alpha virt. eigenvalues -- 1.68869 1.71201 1.74609 1.78902 1.81748 Alpha virt. eigenvalues -- 1.83942 1.84224 1.86079 1.87618 1.88352 Alpha virt. eigenvalues -- 1.88886 1.90872 1.91738 1.93665 1.94650 Alpha virt. eigenvalues -- 1.95283 1.97219 2.00394 2.03251 2.03488 Alpha virt. eigenvalues -- 2.05926 2.08889 2.10899 2.11807 2.13500 Alpha virt. eigenvalues -- 2.16092 2.18310 2.19506 2.20890 2.25922 Alpha virt. eigenvalues -- 2.26762 2.27291 2.28693 2.29654 2.29955 Alpha virt. eigenvalues -- 2.30973 2.32130 2.33938 2.35852 2.36616 Alpha virt. eigenvalues -- 2.36809 2.37985 2.39282 2.40319 2.40875 Alpha virt. eigenvalues -- 2.42190 2.43200 2.43737 2.44791 2.45761 Alpha virt. eigenvalues -- 2.46304 2.46683 2.48964 2.51939 2.52747 Alpha virt. eigenvalues -- 2.53394 2.54275 2.54832 2.57921 2.62646 Alpha virt. eigenvalues -- 2.64897 2.67299 2.68715 2.70302 2.72365 Alpha virt. eigenvalues -- 2.75501 2.77182 2.79829 2.81723 2.82511 Alpha virt. eigenvalues -- 2.83993 2.86532 2.87780 2.88561 2.91852 Alpha virt. eigenvalues -- 2.94681 2.95255 2.96093 2.98343 3.00768 Alpha virt. eigenvalues -- 3.01243 3.02227 3.04037 3.07182 3.09223 Alpha virt. eigenvalues -- 3.10518 3.12328 3.19868 3.22112 3.24388 Alpha virt. eigenvalues -- 3.29163 3.31148 3.31507 3.33311 3.35194 Alpha virt. eigenvalues -- 3.37310 3.38172 3.38933 3.40500 3.41441 Alpha virt. eigenvalues -- 3.42354 3.43219 3.45244 3.48257 3.50885 Alpha virt. eigenvalues -- 3.52111 3.53932 3.54071 3.56957 3.57716 Alpha virt. eigenvalues -- 3.59148 3.60734 3.61041 3.62810 3.64040 Alpha virt. eigenvalues -- 3.65391 3.66164 3.66820 3.67089 3.68354 Alpha virt. eigenvalues -- 3.69862 3.70875 3.72756 3.73203 3.76312 Alpha virt. eigenvalues -- 3.77317 3.77791 3.78191 3.80394 3.81277 Alpha virt. eigenvalues -- 3.82338 3.83774 3.85531 3.88523 3.89858 Alpha virt. eigenvalues -- 3.92805 3.96760 3.97940 3.98775 4.01832 Alpha virt. eigenvalues -- 4.04812 4.07442 4.10903 4.17507 4.22934 Alpha virt. eigenvalues -- 4.24870 4.25429 4.26191 4.26928 4.28917 Alpha virt. eigenvalues -- 4.30429 4.31051 4.36955 4.39841 4.40481 Alpha virt. eigenvalues -- 4.44258 4.45301 4.49332 4.54746 4.55850 Alpha virt. eigenvalues -- 4.57892 4.59315 4.64172 4.65575 5.27781 Alpha virt. eigenvalues -- 5.57941 5.93900 6.92974 7.03656 7.08602 Alpha virt. eigenvalues -- 7.20260 7.35746 23.87689 23.96701 24.04169 Alpha virt. eigenvalues -- 24.09475 24.10003 24.10647 24.16823 24.17758 Alpha virt. eigenvalues -- 24.18797 24.23783 50.13841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.750008 -0.403913 -0.003074 -0.034001 0.108134 0.064029 2 C -0.403913 8.179780 -1.159620 -0.065749 -0.106206 0.205621 3 C -0.003074 -1.159620 6.830613 -0.286672 0.144587 -0.260792 4 C -0.034001 -0.065749 -0.286672 6.439703 -0.175664 0.108842 5 C 0.108134 -0.106206 0.144587 -0.175664 5.262424 0.068855 6 C 0.064029 0.205621 -0.260792 0.108842 0.068855 5.777454 7 H -0.083052 0.035639 0.003161 -0.010116 -0.053612 0.454459 8 H -0.063411 0.013988 -0.002492 0.013352 -0.028767 0.430215 9 H 0.011043 -0.037843 0.050568 -0.006055 0.395765 -0.050518 10 O -0.005961 -0.140982 0.141876 -0.041883 0.220728 -0.112525 11 H 0.008291 -0.008878 -0.024700 0.011398 0.037963 -0.011543 12 H 0.012112 0.014287 -0.115081 0.526871 -0.081528 0.006404 13 H -0.004444 0.027109 -0.069823 0.390162 0.004817 0.013867 14 H 0.026060 -0.021851 0.369966 -0.048869 0.028585 -0.007210 15 H -0.047729 0.026480 0.445999 -0.014275 -0.026970 0.012707 16 C 0.426076 -1.231483 0.451469 -0.234969 0.166740 -0.174963 17 C -0.023002 -0.000811 -0.057592 -0.021072 0.010334 -0.002224 18 H 0.023251 -0.087484 0.000539 -0.002310 0.000290 0.007355 19 H -0.025783 0.055240 -0.001637 -0.000283 -0.001485 -0.005558 20 H 0.005314 0.027846 0.003500 0.000420 0.000043 0.001509 21 C -0.181832 0.216276 -0.025176 0.042150 -0.008224 -0.010277 22 H 0.003811 -0.037843 -0.001988 0.007641 0.001461 -0.002172 23 H 0.002376 0.042011 0.002909 0.000837 -0.000276 0.000818 24 H 0.000106 -0.042577 0.006344 -0.003539 -0.000226 0.000041 25 C -0.072748 0.137800 -0.102323 -0.031764 -0.027047 0.035907 26 H -0.023758 0.065256 -0.021668 -0.000728 0.000024 0.001087 27 H 0.003726 0.029371 0.007947 0.001648 -0.000658 0.000998 28 H 0.013377 -0.088730 0.018206 0.002582 0.003109 -0.001786 29 H -0.111242 0.523249 -0.048732 0.004300 0.003801 -0.004252 30 H 0.426500 -0.079394 0.033955 -0.010276 0.019464 -0.030991 31 H 0.379447 0.097727 -0.047854 0.007151 -0.000189 -0.043082 7 8 9 10 11 12 1 C -0.083052 -0.063411 0.011043 -0.005961 0.008291 0.012112 2 C 0.035639 0.013988 -0.037843 -0.140982 -0.008878 0.014287 3 C 0.003161 -0.002492 0.050568 0.141876 -0.024700 -0.115081 4 C -0.010116 0.013352 -0.006055 -0.041883 0.011398 0.526871 5 C -0.053612 -0.028767 0.395765 0.220728 0.037963 -0.081528 6 C 0.454459 0.430215 -0.050518 -0.112525 -0.011543 0.006404 7 H 0.521691 -0.026340 -0.005195 0.007245 -0.000404 -0.003449 8 H -0.026340 0.514529 -0.006217 -0.004346 0.000002 -0.000083 9 H -0.005195 -0.006217 0.583618 -0.043830 -0.006744 -0.005656 10 O 0.007245 -0.004346 -0.043830 8.096127 0.265718 0.005668 11 H -0.000404 0.000002 -0.006744 0.265718 0.463769 0.000095 12 H -0.003449 -0.000083 -0.005656 0.005668 0.000095 0.508741 13 H -0.000112 -0.000361 -0.009646 -0.012913 0.001505 -0.028105 14 H -0.000028 0.000124 -0.000272 -0.000853 -0.000357 -0.006220 15 H -0.000504 -0.000068 -0.000208 -0.004031 0.001129 0.005733 16 C -0.001213 -0.000443 0.001288 0.020215 0.001428 -0.007522 17 C 0.000086 0.000163 0.000070 0.001295 -0.000499 0.001064 18 H -0.000012 0.000026 0.000001 0.000023 0.000000 0.000001 19 H 0.000020 0.000023 0.000001 0.000004 0.000000 0.000000 20 H -0.000006 -0.000001 0.000000 -0.000001 0.000000 0.000000 21 C 0.001584 -0.000297 0.000099 0.001265 0.000601 -0.000820 22 H 0.000000 0.000000 -0.000001 -0.000008 -0.000003 0.000007 23 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000006 24 H 0.000010 0.000001 0.000000 0.000004 0.000000 0.000000 25 C 0.000200 0.000320 -0.000169 -0.006485 -0.001510 -0.000202 26 H -0.000016 0.000018 0.000003 0.000232 0.000005 0.000000 27 H 0.000000 -0.000002 0.000000 0.000002 0.000001 0.000002 28 H 0.000006 -0.000003 0.000000 -0.000061 -0.000004 -0.000016 29 H -0.000828 0.000028 -0.000222 -0.000435 0.000084 -0.000632 30 H -0.007743 -0.004946 -0.000128 -0.000023 0.000083 -0.000057 31 H 0.005421 -0.004451 -0.000220 -0.001776 -0.000201 -0.000495 13 14 15 16 17 18 1 C -0.004444 0.026060 -0.047729 0.426076 -0.023002 0.023251 2 C 0.027109 -0.021851 0.026480 -1.231483 -0.000811 -0.087484 3 C -0.069823 0.369966 0.445999 0.451469 -0.057592 0.000539 4 C 0.390162 -0.048869 -0.014275 -0.234969 -0.021072 -0.002310 5 C 0.004817 0.028585 -0.026970 0.166740 0.010334 0.000290 6 C 0.013867 -0.007210 0.012707 -0.174963 -0.002224 0.007355 7 H -0.000112 -0.000028 -0.000504 -0.001213 0.000086 -0.000012 8 H -0.000361 0.000124 -0.000068 -0.000443 0.000163 0.000026 9 H -0.009646 -0.000272 -0.000208 0.001288 0.000070 0.000001 10 O -0.012913 -0.000853 -0.004031 0.020215 0.001295 0.000023 11 H 0.001505 -0.000357 0.001129 0.001428 -0.000499 0.000000 12 H -0.028105 -0.006220 0.005733 -0.007522 0.001064 0.000001 13 H 0.542100 -0.005518 -0.005368 -0.002356 -0.000534 0.000000 14 H -0.005518 0.551895 -0.036026 0.052006 0.001043 0.000044 15 H -0.005368 -0.036026 0.502645 -0.046152 0.003159 0.000007 16 C -0.002356 0.052006 -0.046152 6.159795 0.022339 0.061381 17 C -0.000534 0.001043 0.003159 0.022339 5.885332 0.361045 18 H 0.000000 0.000044 0.000007 0.061381 0.361045 0.518657 19 H 0.000001 0.000019 0.000006 -0.060462 0.409277 -0.027091 20 H 0.000000 -0.000037 -0.000009 -0.029781 0.424083 -0.026682 21 C -0.000446 -0.035164 0.008486 -0.079677 -0.183727 0.022708 22 H 0.000024 0.000491 -0.000079 0.019700 0.034510 -0.000394 23 H -0.000001 -0.000002 -0.000082 -0.036123 -0.037551 -0.000006 24 H 0.000006 0.000155 0.000037 0.024028 -0.013595 0.000044 25 C 0.002183 -0.002687 0.002171 0.143321 -0.199435 -0.006133 26 H -0.000006 0.000069 -0.000725 -0.029093 -0.008890 0.000700 27 H -0.000003 -0.000220 0.000355 -0.036803 -0.026697 -0.000213 28 H 0.000030 -0.001288 -0.003337 0.052569 0.024510 0.000216 29 H -0.000146 -0.006985 0.005021 -0.029248 -0.013998 -0.000278 30 H 0.000130 -0.000377 -0.000023 -0.005096 -0.009041 -0.004070 31 H -0.000028 -0.000234 -0.001460 -0.013230 0.001439 -0.001495 19 20 21 22 23 24 1 C -0.025783 0.005314 -0.181832 0.003811 0.002376 0.000106 2 C 0.055240 0.027846 0.216276 -0.037843 0.042011 -0.042577 3 C -0.001637 0.003500 -0.025176 -0.001988 0.002909 0.006344 4 C -0.000283 0.000420 0.042150 0.007641 0.000837 -0.003539 5 C -0.001485 0.000043 -0.008224 0.001461 -0.000276 -0.000226 6 C -0.005558 0.001509 -0.010277 -0.002172 0.000818 0.000041 7 H 0.000020 -0.000006 0.001584 0.000000 0.000000 0.000010 8 H 0.000023 -0.000001 -0.000297 0.000000 0.000000 0.000001 9 H 0.000001 0.000000 0.000099 -0.000001 0.000000 0.000000 10 O 0.000004 -0.000001 0.001265 -0.000008 -0.000001 0.000004 11 H 0.000000 0.000000 0.000601 -0.000003 0.000000 0.000000 12 H 0.000000 0.000000 -0.000820 0.000007 -0.000006 0.000000 13 H 0.000001 0.000000 -0.000446 0.000024 -0.000001 0.000006 14 H 0.000019 -0.000037 -0.035164 0.000491 -0.000002 0.000155 15 H 0.000006 -0.000009 0.008486 -0.000079 -0.000082 0.000037 16 C -0.060462 -0.029781 -0.079677 0.019700 -0.036123 0.024028 17 C 0.409277 0.424083 -0.183727 0.034510 -0.037551 -0.013595 18 H -0.027091 -0.026682 0.022708 -0.000394 -0.000006 0.000044 19 H 0.503878 -0.025018 -0.019543 -0.000078 0.000021 0.001198 20 H -0.025018 0.510527 -0.024471 0.000151 0.001492 -0.000146 21 C -0.019543 -0.024471 5.923034 0.385105 0.426159 0.367986 22 H -0.000078 0.000151 0.385105 0.525605 -0.026649 -0.026320 23 H 0.000021 0.001492 0.426159 -0.026649 0.509021 -0.025777 24 H 0.001198 -0.000146 0.367986 -0.026320 -0.025777 0.512295 25 C 0.031969 -0.030320 -0.282018 -0.033444 -0.020149 0.039659 26 H -0.000294 0.000172 0.034533 0.000052 -0.000027 -0.000376 27 H 0.000072 0.001229 -0.032681 0.000166 0.001251 -0.000071 28 H -0.000370 -0.000014 -0.003301 0.001049 0.000036 -0.000010 29 H 0.000496 -0.000255 -0.001057 -0.000627 -0.000070 0.002918 30 H -0.000234 0.000863 0.000120 0.000033 -0.000034 0.000099 31 H 0.000098 -0.000184 0.002627 -0.000007 -0.000009 0.000045 25 26 27 28 29 30 1 C -0.072748 -0.023758 0.003726 0.013377 -0.111242 0.426500 2 C 0.137800 0.065256 0.029371 -0.088730 0.523249 -0.079394 3 C -0.102323 -0.021668 0.007947 0.018206 -0.048732 0.033955 4 C -0.031764 -0.000728 0.001648 0.002582 0.004300 -0.010276 5 C -0.027047 0.000024 -0.000658 0.003109 0.003801 0.019464 6 C 0.035907 0.001087 0.000998 -0.001786 -0.004252 -0.030991 7 H 0.000200 -0.000016 0.000000 0.000006 -0.000828 -0.007743 8 H 0.000320 0.000018 -0.000002 -0.000003 0.000028 -0.004946 9 H -0.000169 0.000003 0.000000 0.000000 -0.000222 -0.000128 10 O -0.006485 0.000232 0.000002 -0.000061 -0.000435 -0.000023 11 H -0.001510 0.000005 0.000001 -0.000004 0.000084 0.000083 12 H -0.000202 0.000000 0.000002 -0.000016 -0.000632 -0.000057 13 H 0.002183 -0.000006 -0.000003 0.000030 -0.000146 0.000130 14 H -0.002687 0.000069 -0.000220 -0.001288 -0.006985 -0.000377 15 H 0.002171 -0.000725 0.000355 -0.003337 0.005021 -0.000023 16 C 0.143321 -0.029093 -0.036803 0.052569 -0.029248 -0.005096 17 C -0.199435 -0.008890 -0.026697 0.024510 -0.013998 -0.009041 18 H -0.006133 0.000700 -0.000213 0.000216 -0.000278 -0.004070 19 H 0.031969 -0.000294 0.000072 -0.000370 0.000496 -0.000234 20 H -0.030320 0.000172 0.001229 -0.000014 -0.000255 0.000863 21 C -0.282018 0.034533 -0.032681 -0.003301 -0.001057 0.000120 22 H -0.033444 0.000052 0.000166 0.001049 -0.000627 0.000033 23 H -0.020149 -0.000027 0.001251 0.000036 -0.000070 -0.000034 24 H 0.039659 -0.000376 -0.000071 -0.000010 0.002918 0.000099 25 C 5.784628 0.370554 0.434001 0.358788 0.007104 0.007317 26 H 0.370554 0.500688 -0.025275 -0.025565 -0.000450 -0.000476 27 H 0.434001 -0.025275 0.506743 -0.025988 -0.000138 -0.000052 28 H 0.358788 -0.025565 -0.025988 0.518464 -0.000177 0.000034 29 H 0.007104 -0.000450 -0.000138 -0.000177 0.529287 -0.004312 30 H 0.007317 -0.000476 -0.000052 0.000034 -0.004312 0.555277 31 H -0.010484 -0.002522 -0.000118 0.000078 0.004265 -0.033512 31 1 C 0.379447 2 C 0.097727 3 C -0.047854 4 C 0.007151 5 C -0.000189 6 C -0.043082 7 H 0.005421 8 H -0.004451 9 H -0.000220 10 O -0.001776 11 H -0.000201 12 H -0.000495 13 H -0.000028 14 H -0.000234 15 H -0.001460 16 C -0.013230 17 C 0.001439 18 H -0.001495 19 H 0.000098 20 H -0.000184 21 C 0.002627 22 H -0.000007 23 H -0.000009 24 H 0.000045 25 C -0.010484 26 H -0.002522 27 H -0.000118 28 H 0.000078 29 H 0.004265 30 H -0.033512 31 H 0.485093 Mulliken charges: 1 1 C -0.179710 2 C -0.184315 3 C -0.282412 4 C -0.568833 5 C 0.033726 6 C -0.472275 7 H 0.163108 8 H 0.169440 9 H 0.130468 10 O -0.384288 11 H 0.262773 12 H 0.168888 13 H 0.157875 14 H 0.143740 15 H 0.173110 16 C 0.416259 17 C -0.581081 18 H 0.159881 19 H 0.165514 20 H 0.159775 21 C -0.544022 22 H 0.149806 23 H 0.159836 24 H 0.157659 25 C -0.529005 26 H 0.166477 27 H 0.161404 28 H 0.157596 29 H 0.143533 30 H 0.146910 31 H 0.178160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145360 2 C -0.040782 3 C 0.034438 4 C -0.242069 5 C 0.164194 6 C -0.139726 10 O -0.121515 16 C 0.416259 17 C -0.095911 21 C -0.076721 25 C -0.043528 Electronic spatial extent (au): = 2080.6591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3478 Y= -1.1246 Z= -0.8923 Tot= 1.4771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9480 YY= -71.5266 ZZ= -73.3066 XY= -4.3568 XZ= -1.7239 YZ= -2.1688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9790 YY= 0.4005 ZZ= -1.3795 XY= -4.3568 XZ= -1.7239 YZ= -2.1688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.9283 YYY= -1.2106 ZZZ= 1.4325 XYY= 11.0029 XXY= -15.1239 XXZ= 1.8038 XZZ= 5.6565 YZZ= -2.2403 YYZ= 4.1360 XYZ= -7.2889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1832.8654 YYYY= -567.9698 ZZZZ= -391.3182 XXXY= -54.1824 XXXZ= 8.7271 YYYX= -0.8629 YYYZ= -2.1329 ZZZX= 19.4699 ZZZY= -5.9361 XXYY= -408.5915 XXZZ= -383.7885 YYZZ= -160.7438 XXYZ= -26.5724 YYXZ= 9.8145 ZZXY= -13.8409 N-N= 7.002397500118D+02 E-N=-2.488438440932D+03 KE= 4.662672566216D+02 1\1\GINC-COMPUTE-0-3\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. cis-4-tBu- cyclohexanol\\0,1\C\C,1,1.534940388\C,2,1.53468276,1,108.5854305\C,3,1 .528612732,2,111.5835637,1,-57.49724798,0\C,4,1.525648865,3,111.452946 6,2,57.56108475,0\C,1,1.530417492,2,111.6046352,3,56.52726132,0\H,6,1. 095026438,1,109.5479394,2,64.04335337,0\H,6,1.092085237,1,110.4215292, 2,-177.8457633,0\H,5,1.096916813,6,109.264705,1,174.6764638,0\O,5,1.42 4999366,6,106.6989018,1,-67.27342905,0\H,10,0.961419484,5,108.7525294, 6,176.8472999,0\H,4,1.095264361,5,108.4766043,6,66.763814,0\H,4,1.0953 45522,5,109.6423969,6,-177.1338935,0\H,3,1.091542462,4,109.3659746,5,- 179.092053,0\H,3,1.09369794,4,108.4202777,5,-62.47144234,0\C,2,1.55516 6823,1,114.173007,6,-176.0376369,0\C,16,1.533883438,2,110.168819,1,48. 42555595,0\H,17,1.090977207,16,111.858258,2,-71.47054754,0\H,17,1.0938 66485,16,111.1089778,2,49.62371418,0\H,17,1.092513,16,109.9780338,2,16 9.0854263,0\C,16,1.53399615,2,109.5288739,1,166.5541811,0\H,21,1.09072 1749,16,112.1884287,2,61.00293813,0\H,21,1.092677958,16,110.1935213,2, -179.3387451,0\H,21,1.093266248,16,110.8052369,2,-60.02961179,0\C,16,1 .532447183,2,111.9599314,1,-72.62388323,0\H,25,1.092113571,16,111.6125 738,2,53.88885897,0\H,25,1.092835878,16,109.8484821,2,173.3113082,0\H, 25,1.091448631,16,111.6470275,2,-67.3803893,0\H,2,1.101085939,1,106.91 38269,6,-59.23312576,0\H,1,1.090698082,2,110.6714906,3,177.383179,0\H, 1,1.094136312,2,109.7993512,3,-64.27938569,0\\Version=EM64L-G09RevD.01 \State=1-A\HF=-468.2664838\RMSD=3.248e-09\Dipole=0.2271801,-0.3686337, 0.3875595\Quadrupole=3.0878846,0.4186413,-3.5065259,-1.1884301,1.61280 15,0.744035\PG=C01 [X(C10H20O1)]\\@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 1 hours 6 minutes 18.6 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Mon May 29 08:39:47 2017.