Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567429/Gau-19768.inp" -scrdir="/scratch/webmo-5066/567429/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19769. 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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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; ------------- 3.Camphor NMR ------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 C 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 12 B14 7 A13 6 D12 0 C 6 B15 5 A14 4 D13 0 H 16 B16 6 A15 5 D14 0 H 16 B17 6 A16 5 D15 0 H 16 B18 6 A17 5 D16 0 O 5 B19 4 A18 3 D17 0 H 4 B20 3 A19 2 D18 0 H 4 B21 3 A20 2 D19 0 H 3 B22 2 A21 1 D20 0 H 2 B23 1 A22 6 D21 0 H 2 B24 1 A23 6 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.5518 B2 1.53812 B3 1.53423 B4 1.52984 B5 1.52164 B6 1.55409 B7 1.52863 B8 1.09088 B9 1.08973 B10 1.09164 B11 1.52487 B12 1.08793 B13 1.09123 B14 1.09207 B15 1.50689 B16 1.09103 B17 1.09012 B18 1.09061 B19 1.20038 B20 1.08968 B21 1.08947 B22 1.08899 B23 1.08902 B24 1.0882 B25 1.0897 B26 1.08992 A1 102.70438 A2 106.49937 A3 101.60751 A4 106.6769 A5 100.34226 A6 112.80768 A7 110.12092 A8 113.40182 A9 110.30888 A10 113.94008 A11 113.55379 A12 110.31553 A13 109.844 A14 114.23072 A15 110.85527 A16 110.1612 A17 111.13964 A18 126.65294 A19 113.98018 A20 113.73175 A21 114.60865 A22 112.46075 A23 111.47342 A24 111.92417 A25 113.00988 D1 70.35437 D2 -72.42803 D3 -0.07139 D4 -34.50096 D5 -64.85816 D6 -73.95125 D7 46.13554 D8 167.45714 D9 171.5278 D10 -50.58677 D11 70.3668 D12 -171.32675 D13 -163.24388 D14 -177.93587 D15 -57.78488 D16 61.01001 D17 179.72983 D18 46.45563 D19 170.34442 D20 -161.97916 D21 122.8348 D22 -116.65484 D23 121.13574 D24 -117.88961 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 1.551795 3 6 0 1.500463 0.000000 1.890060 4 6 0 2.034291 1.385425 1.503422 5 6 0 2.023621 1.304086 -0.024219 6 6 0 1.502418 -0.079437 -0.384213 7 6 0 2.096124 -0.914078 0.784588 8 6 0 3.624119 -0.954506 0.767446 9 1 0 3.973232 -1.609970 -0.031616 10 1 0 4.081124 0.021488 0.605927 11 1 0 4.003189 -1.353288 1.710288 12 6 0 1.587193 -2.350440 0.840138 13 1 0 0.502882 -2.429350 0.799654 14 1 0 1.992532 -2.928448 0.008043 15 1 0 1.921639 -2.826761 1.764190 16 6 0 1.786295 -0.497148 -1.803952 17 1 0 1.358512 -1.478818 -2.012924 18 1 0 1.357182 0.223291 -2.500507 19 1 0 2.859237 -0.534493 -1.995897 20 8 0 2.357832 2.165890 -0.790061 21 1 0 1.411761 2.211423 1.846316 22 1 0 3.051209 1.574617 1.845520 23 1 0 1.735779 -0.306295 2.908252 24 1 0 -0.500282 0.873251 1.967854 25 1 0 -0.501447 -0.879793 1.950151 26 1 0 -0.522699 -0.865267 -0.406871 27 1 0 -0.469267 0.886680 -0.426038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551795 0.000000 3 C 2.413238 1.538120 0.000000 4 C 2.884098 2.461723 1.534230 0.000000 5 C 2.407544 2.877412 2.374615 1.529843 0.000000 6 C 1.552801 2.451876 2.275660 2.447831 1.521638 7 C 2.417613 2.412028 1.553196 2.410033 2.362134 8 C 3.825480 3.828907 2.584813 2.923096 2.879160 9 H 4.287141 4.570095 3.521282 3.884356 3.506103 10 H 4.125916 4.189355 2.882580 2.618272 2.505087 11 H 4.558727 4.228715 2.850849 3.379334 3.740166 12 C 2.957969 2.924073 2.575738 3.820540 3.780626 13 H 2.606546 2.592364 2.843571 4.170493 4.114603 14 H 3.542041 3.863827 3.515669 4.565896 4.232771 15 H 3.846511 3.424673 2.860736 4.221753 4.502522 16 C 2.586939 3.833934 3.738259 3.813701 2.543269 17 H 2.843293 4.091415 4.176162 4.585330 3.484518 18 H 2.853829 4.279364 4.398576 4.223800 2.782851 19 H 3.527680 4.587705 4.151217 4.075764 2.822435 20 O 3.297673 3.966704 3.550944 2.444150 1.200382 21 H 3.208168 2.640114 2.213634 1.089676 2.167149 22 H 3.898107 3.446095 2.210478 1.089470 2.150592 23 H 3.400687 2.224122 1.088993 2.219137 3.357910 24 H 2.210271 1.089016 2.184400 2.627181 3.244081 25 H 2.197401 1.088196 2.187531 3.429394 3.878585 26 H 1.089699 2.204149 3.180843 3.905513 3.366935 27 H 1.089918 2.217710 3.167073 3.199901 2.559331 6 7 8 9 10 6 C 0.000000 7 C 1.554094 0.000000 8 C 2.567816 1.528626 0.000000 9 H 2.927760 2.161941 1.090877 0.000000 10 H 2.764107 2.201687 1.089727 1.754923 0.000000 11 H 3.501926 2.164884 1.091637 1.760969 1.765134 12 C 2.581409 1.524871 2.470422 2.646023 3.449723 13 H 2.814730 2.198794 3.452292 3.661382 4.341422 14 H 2.917351 2.161352 2.671183 2.379734 3.663578 15 H 3.512716 2.156020 2.719793 2.985722 3.757322 16 C 1.506894 2.640145 3.193566 3.026919 3.367898 17 H 2.152132 2.947724 3.624684 3.283221 4.064715 18 H 2.142764 3.554082 4.147979 4.037324 4.136486 19 H 2.155356 2.908182 2.897847 2.501206 2.927731 20 O 2.436789 3.469036 3.710280 4.176346 3.084959 21 H 3.198674 3.371109 4.010187 4.968985 3.668771 22 H 3.179050 2.869036 2.808368 3.809903 2.238197 23 H 3.308511 2.238123 2.927295 3.917727 3.302845 24 H 3.232745 3.366896 4.668229 5.493323 4.854856 25 H 3.178883 2.847294 4.292396 4.948061 4.859958 26 H 2.172358 2.877532 4.310810 4.572613 4.796590 27 H 2.196059 3.359996 4.644371 5.111226 4.745478 11 12 13 14 15 11 H 0.000000 12 C 2.754725 0.000000 13 H 3.773501 1.087931 0.000000 14 H 3.069447 1.091227 1.759205 0.000000 15 H 2.550858 1.092067 1.761005 1.760517 0.000000 16 C 4.242343 3.235049 3.487021 3.039256 4.263456 17 H 4.568629 2.991986 3.089693 2.566654 4.049772 18 H 5.217063 4.223376 4.319421 4.077984 5.273431 19 H 3.964196 3.599840 4.118008 3.240057 4.502425 20 O 4.619909 4.862989 5.204254 5.169400 5.625036 21 H 4.409214 4.674801 4.843381 5.489519 5.064585 22 H 3.081750 4.308156 4.859996 4.977421 4.544741 23 H 2.769920 2.911649 3.236292 3.918268 2.774197 24 H 5.030414 4.002684 3.643928 4.950545 4.426881 25 H 4.535799 2.785201 2.175649 3.766789 3.113939 26 H 5.020377 2.865730 2.225730 3.279520 3.812579 27 H 5.439137 4.038709 3.666531 4.561149 4.929826 16 17 18 19 20 16 C 0.000000 17 H 1.091028 0.000000 18 H 1.090119 1.770569 0.000000 19 H 1.090615 1.773193 1.756428 0.000000 20 O 2.906270 3.972144 2.774999 2.999586 0.000000 21 H 4.560822 5.339891 4.780222 4.939417 2.801358 22 H 4.383020 5.203486 4.856311 4.386534 2.788666 23 H 4.716338 5.072978 5.447795 5.036358 4.491788 24 H 4.618761 4.983366 4.882507 5.383255 4.176820 25 H 4.412876 4.418623 4.947692 5.194681 4.996040 26 H 2.723748 2.548490 3.016989 3.751253 4.199072 27 H 2.983487 3.384459 2.842433 3.945013 3.124321 21 22 23 24 25 21 H 0.000000 22 H 1.758781 0.000000 23 H 2.751654 2.529345 0.000000 24 H 2.336960 3.622150 2.697341 0.000000 25 H 3.636861 4.319310 2.500407 1.753134 0.000000 26 H 4.276097 4.878433 4.050088 2.943173 2.357162 27 H 3.233698 4.245819 4.171679 2.394131 2.961036 26 27 26 H 0.000000 27 H 1.752866 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 0.032454 0.611523 -1.623885 2 6 0 -0.627671 1.770820 -0.831210 3 6 0 -0.609584 1.245523 0.614317 4 6 0 0.857386 1.256187 1.063477 5 6 0 1.432997 0.086632 0.262708 6 6 0 0.286711 -0.487573 -0.556865 7 6 0 -0.896361 -0.269431 0.426987 8 6 0 -0.760441 -1.091334 1.708665 9 1 0 -0.971801 -2.141965 1.504909 10 1 0 0.234580 -1.042971 2.150366 11 1 0 -1.478922 -0.749402 2.456019 12 6 0 -2.265570 -0.561538 -0.177306 13 1 0 -2.436310 -0.062383 -1.128771 14 1 0 -2.387211 -1.633780 -0.339405 15 1 0 -3.050549 -0.242760 0.511751 16 6 0 0.545972 -1.869167 -1.099738 17 1 0 -0.293389 -2.211824 -1.706698 18 1 0 1.443306 -1.867356 -1.718728 19 1 0 0.709897 -2.584427 -0.292909 20 8 0 2.569232 -0.300306 0.275580 21 1 0 1.386515 2.178736 0.826157 22 1 0 0.991640 1.063175 2.127276 23 1 0 -1.292534 1.756757 1.291165 24 1 0 -0.074011 2.704298 -0.920851 25 1 0 -1.641797 1.962451 -1.176170 26 1 0 -0.628376 0.218656 -2.396157 27 1 0 0.959751 0.905401 -2.115491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4597776 1.1965288 1.1070957 Standard basis: CC-pVTZ (5D, 7F) There are 625 symmetry adapted cartesian basis functions of A symmetry. There are 554 symmetry adapted basis functions of A symmetry. 554 basis functions, 844 primitive gaussians, 625 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.3205335403 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 554 RedAO= T EigKep= 8.56D-05 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -465.885830547 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 554 NOA= 42 NOB= 42 NVA= 512 NVB= 512 **** Warning!!: The largest alpha MO coefficient is 0.13654425D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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= 27 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= 7.17D-13 3.33D-08 XBig12= 6.30D+00 8.70D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.17D-13 3.33D-08 XBig12= 1.06D-01 2.36D-01. 3 vectors produced by pass 2 Test12= 7.17D-13 3.33D-08 XBig12= 3.49D-03 1.93D-02. 3 vectors produced by pass 3 Test12= 7.17D-13 3.33D-08 XBig12= 3.19D-05 1.41D-03. 3 vectors produced by pass 4 Test12= 7.17D-13 3.33D-08 XBig12= 5.27D-07 2.00D-04. 3 vectors produced by pass 5 Test12= 7.17D-13 3.33D-08 XBig12= 6.66D-09 1.27D-05. 3 vectors produced by pass 6 Test12= 7.17D-13 3.33D-08 XBig12= 3.18D-11 6.22D-07. 1 vectors produced by pass 7 Test12= 7.17D-13 3.33D-08 XBig12= 2.30D-13 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 = 155.6805 Anisotropy = 41.5247 XX= 134.3765 YX= -14.1249 ZX= -3.5114 XY= -15.1196 YY= 174.2169 ZY= -10.7034 XZ= -5.9547 YZ= -13.7520 ZZ= 158.4480 Eigenvalues: 127.2266 156.4512 183.3636 2 C Isotropic = 158.7595 Anisotropy = 25.9969 XX= 145.9663 YX= -0.9525 ZX= -4.8677 XY= 3.5913 YY= 155.8493 ZY= -0.6356 XZ= 2.6576 YZ= -10.5883 ZZ= 174.4628 Eigenvalues: 145.7879 154.3998 176.0907 3 C Isotropic = 140.5470 Anisotropy = 37.0179 XX= 120.3628 YX= 9.3648 ZX= -1.8237 XY= -3.7359 YY= 162.1951 ZY= 11.5150 XZ= -11.4888 YZ= 6.2658 ZZ= 139.0830 Eigenvalues: 117.5500 138.8653 165.2255 4 C Isotropic = 140.5207 Anisotropy = 23.7331 XX= 142.0733 YX= -14.6554 ZX= 11.4687 XY= -6.4453 YY= 148.1376 ZY= -0.4528 XZ= -1.4859 YZ= 1.7000 ZZ= 131.3513 Eigenvalues: 128.0148 137.2046 156.3428 5 C Isotropic = -55.7094 Anisotropy = 202.6839 XX= -89.1659 YX= 27.7003 ZX= -28.8014 XY= 28.9158 YY= -64.4068 ZY= -108.5942 XZ= -23.9649 YZ= -104.8479 ZZ= -13.5555 Eigenvalues: -149.3317 -97.2098 79.4132 6 C Isotropic = 124.8704 Anisotropy = 26.2690 XX= 119.0181 YX= 19.8984 ZX= -7.8046 XY= 9.6358 YY= 122.1796 ZY= -1.5422 XZ= -14.8068 YZ= 3.4985 ZZ= 133.4135 Eigenvalues: 102.9209 129.3073 142.3831 7 C Isotropic = 136.9434 Anisotropy = 22.1426 XX= 129.4247 YX= -5.3175 ZX= -8.8938 XY= 6.3328 YY= 145.2374 ZY= 8.0347 XZ= -4.2062 YZ= 11.0124 ZZ= 136.1680 Eigenvalues: 123.7843 135.3408 151.7051 8 C Isotropic = 166.3350 Anisotropy = 35.7241 XX= 157.8963 YX= 1.4771 ZX= 3.3737 XY= -0.7914 YY= 159.5984 ZY= -15.4410 XZ= 9.5117 YZ= -14.6731 ZZ= 181.5102 Eigenvalues: 150.3803 158.4736 190.1511 9 H Isotropic = 31.0550 Anisotropy = 9.3340 XX= 27.2839 YX= 0.8319 ZX= -0.5350 XY= 1.6842 YY= 36.2146 ZY= -1.9453 XZ= -1.2382 YZ= -3.0524 ZZ= 29.6665 Eigenvalues: 26.9653 28.9221 37.2776 10 H Isotropic = 31.1921 Anisotropy = 9.6768 XX= 31.7683 YX= -0.0028 ZX= 4.3372 XY= 0.1230 YY= 28.6007 ZY= -3.7807 XZ= 4.3266 YZ= -3.0099 ZZ= 33.2074 Eigenvalues: 25.8130 30.1200 37.6433 11 H Isotropic = 30.8857 Anisotropy = 10.7204 XX= 29.2693 YX= -0.6133 ZX= -3.7286 XY= 0.5108 YY= 27.6540 ZY= -1.2251 XZ= -5.1031 YZ= -0.5753 ZZ= 35.7339 Eigenvalues: 26.7791 27.8454 38.0327 12 C Isotropic = 167.3284 Anisotropy = 34.8430 XX= 181.7280 YX= 4.6052 ZX= 18.1648 XY= 5.8062 YY= 159.2287 ZY= 1.7106 XZ= 11.7158 YZ= 2.5817 ZZ= 161.0284 Eigenvalues: 153.1525 158.2756 190.5571 13 H Isotropic = 30.6209 Anisotropy = 8.7151 XX= 32.3202 YX= 0.2797 ZX= 4.4449 XY= 1.1912 YY= 27.5314 ZY= -2.3969 XZ= 3.6840 YZ= -2.8086 ZZ= 32.0112 Eigenvalues: 25.3285 30.1033 36.4310 14 H Isotropic = 31.0092 Anisotropy = 9.6368 XX= 31.3681 YX= 4.0423 ZX= 0.9730 XY= 3.4222 YY= 34.2913 ZY= 1.9233 XZ= 1.0479 YZ= 2.6201 ZZ= 27.3682 Eigenvalues: 26.6858 28.9080 37.4337 15 H Isotropic = 30.9317 Anisotropy = 10.2262 XX= 36.7006 YX= -1.0361 ZX= -3.3718 XY= -0.4697 YY= 27.3903 ZY= 0.5829 XZ= -2.5270 YZ= 0.6078 ZZ= 28.7043 Eigenvalues: 27.1321 27.9139 37.7492 16 C Isotropic = 177.4131 Anisotropy = 20.5227 XX= 170.2066 YX= -1.7020 ZX= 5.1150 XY= -3.9502 YY= 190.4733 ZY= 0.5592 XZ= 2.7461 YZ= 4.7453 ZZ= 171.5593 Eigenvalues: 166.2756 174.8688 191.0949 17 H Isotropic = 31.3166 Anisotropy = 9.0602 XX= 31.1277 YX= 1.3353 ZX= 2.4438 XY= 1.5429 YY= 31.9485 ZY= 4.6955 XZ= 2.5695 YZ= 4.6890 ZZ= 30.8736 Eigenvalues: 26.4732 30.1198 37.3567 18 H Isotropic = 30.4341 Anisotropy = 10.8318 XX= 32.8200 YX= -2.2135 ZX= -4.4934 XY= -2.9097 YY= 28.6412 ZY= 1.8424 XZ= -5.1170 YZ= 2.7140 ZZ= 29.8412 Eigenvalues: 26.2221 27.4250 37.6553 19 H Isotropic = 31.0685 Anisotropy = 10.0908 XX= 27.5890 YX= -3.0051 ZX= 0.0010 XY= -3.4254 YY= 35.6270 ZY= -3.1218 XZ= -0.5391 YZ= -3.0525 ZZ= 29.9896 Eigenvalues: 25.9656 29.4443 37.7957 20 O Isotropic = -371.4945 Anisotropy = 1116.6638 XX= -894.8411 YX= 277.3041 ZX= -144.8851 XY= 307.0109 YY= -229.9654 ZY= -398.7994 XZ= -177.8052 YZ= -382.9213 ZZ= 10.3228 Eigenvalues: -1005.1873 -482.2444 372.9480 21 H Isotropic = 30.2111 Anisotropy = 8.7775 XX= 30.8948 YX= 3.5028 ZX= 1.9315 XY= 4.7256 YY= 32.3069 ZY= 0.7722 XZ= 2.1812 YZ= -0.1707 ZZ= 27.4317 Eigenvalues: 25.9227 28.6479 36.0628 22 H Isotropic = 29.6235 Anisotropy = 9.3097 XX= 29.0448 YX= 1.3120 ZX= 4.1199 XY= 2.0915 YY= 26.6551 ZY= -0.1461 XZ= 4.0362 YZ= 0.8002 ZZ= 33.1707 Eigenvalues: 25.2523 27.7883 35.8300 23 H Isotropic = 29.9311 Anisotropy = 9.6778 XX= 28.7192 YX= -2.0806 ZX= -2.3889 XY= -3.2316 YY= 29.9256 ZY= 3.6527 XZ= -3.4802 YZ= 3.8549 ZZ= 31.1483 Eigenvalues: 26.5927 26.8176 36.3829 24 H Isotropic = 30.6303 Anisotropy = 11.4799 XX= 27.0267 YX= 3.1352 ZX= -0.8746 XY= 2.3607 YY= 37.0480 ZY= -2.0546 XZ= -0.5712 YZ= -2.4441 ZZ= 27.8161 Eigenvalues: 26.3030 27.3043 38.2835 25 H Isotropic = 29.8785 Anisotropy = 10.1624 XX= 31.8467 YX= -3.4389 ZX= 2.9921 XY= -3.4943 YY= 29.8873 ZY= -2.3298 XZ= 4.2644 YZ= -2.5665 ZZ= 27.9016 Eigenvalues: 25.6902 27.2919 36.6534 26 H Isotropic = 30.2398 Anisotropy = 8.4834 XX= 27.8421 YX= -0.3106 ZX= 1.9713 XY= -0.5177 YY= 27.8731 ZY= 1.1677 XZ= 2.8752 YZ= 1.3588 ZZ= 35.0043 Eigenvalues: 26.5905 28.2336 35.8954 27 H Isotropic = 30.5909 Anisotropy = 10.6852 XX= 30.9875 YX= 1.1618 ZX= -6.1195 XY= 1.0708 YY= 28.8618 ZY= -1.8625 XZ= -5.2205 YZ= -2.1784 ZZ= 31.9234 Eigenvalues: 25.6578 28.4005 37.7144 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.61345 -10.62028 -10.55610 -10.54915 -10.54785 Alpha occ. eigenvalues -- -10.54325 -10.53994 -10.53927 -10.53095 -10.53069 Alpha occ. eigenvalues -- -10.52576 -1.16824 -0.99940 -0.87267 -0.86573 Alpha occ. eigenvalues -- -0.83720 -0.77900 -0.76080 -0.73107 -0.67183 Alpha occ. eigenvalues -- -0.62273 -0.58077 -0.56373 -0.56066 -0.54691 Alpha occ. eigenvalues -- -0.52122 -0.49705 -0.48514 -0.47625 -0.47094 Alpha occ. eigenvalues -- -0.46394 -0.45426 -0.44922 -0.44060 -0.42817 Alpha occ. eigenvalues -- -0.40968 -0.40693 -0.39398 -0.38127 -0.37297 Alpha occ. eigenvalues -- -0.35551 -0.30213 Alpha virt. eigenvalues -- 0.02885 0.05580 0.08142 0.08728 0.08848 Alpha virt. eigenvalues -- 0.10572 0.11430 0.12474 0.13057 0.14102 Alpha virt. eigenvalues -- 0.14482 0.14738 0.15665 0.17045 0.17266 Alpha virt. eigenvalues -- 0.17897 0.18576 0.19417 0.20077 0.20825 Alpha virt. eigenvalues -- 0.21145 0.22984 0.23425 0.24519 0.25583 Alpha virt. eigenvalues -- 0.26486 0.27160 0.28506 0.28854 0.30252 Alpha virt. eigenvalues -- 0.31716 0.34001 0.34339 0.35874 0.36025 Alpha virt. eigenvalues -- 0.37780 0.38913 0.39454 0.40520 0.42035 Alpha virt. eigenvalues -- 0.43110 0.43912 0.44582 0.45291 0.46118 Alpha virt. eigenvalues -- 0.46196 0.46857 0.47433 0.47762 0.49007 Alpha virt. eigenvalues -- 0.49251 0.49566 0.49871 0.50391 0.50461 Alpha virt. eigenvalues -- 0.50991 0.51259 0.51791 0.51980 0.52350 Alpha virt. eigenvalues -- 0.53196 0.53817 0.54920 0.55183 0.55480 Alpha virt. eigenvalues -- 0.56036 0.56612 0.57759 0.58749 0.60375 Alpha virt. eigenvalues -- 0.61029 0.63377 0.65400 0.65552 0.66893 Alpha virt. eigenvalues -- 0.67683 0.70015 0.72188 0.74337 0.76291 Alpha virt. eigenvalues -- 0.78311 0.78993 0.79808 0.81578 0.83206 Alpha virt. eigenvalues -- 0.84733 0.85579 0.86393 0.87791 0.88648 Alpha virt. eigenvalues -- 0.90894 0.92590 0.93679 0.94504 0.95346 Alpha virt. eigenvalues -- 0.96686 0.97005 0.97596 0.98654 0.99959 Alpha virt. eigenvalues -- 1.00882 1.02030 1.03234 1.03388 1.04188 Alpha virt. eigenvalues -- 1.04862 1.05667 1.06981 1.07481 1.09443 Alpha virt. eigenvalues -- 1.09899 1.10019 1.11344 1.11922 1.12340 Alpha virt. eigenvalues -- 1.13463 1.14564 1.14959 1.16558 1.17116 Alpha virt. eigenvalues -- 1.17176 1.18568 1.19109 1.19734 1.20460 Alpha virt. eigenvalues -- 1.22652 1.24283 1.24994 1.25507 1.26167 Alpha virt. eigenvalues -- 1.26276 1.27085 1.28987 1.29008 1.30477 Alpha virt. eigenvalues -- 1.30937 1.31893 1.33228 1.33382 1.34093 Alpha virt. eigenvalues -- 1.34561 1.36748 1.36971 1.37818 1.38222 Alpha virt. eigenvalues -- 1.39179 1.40316 1.41723 1.42322 1.43243 Alpha virt. eigenvalues -- 1.44574 1.45925 1.46047 1.47092 1.48026 Alpha virt. eigenvalues -- 1.49359 1.50800 1.51587 1.52179 1.53599 Alpha virt. eigenvalues -- 1.54702 1.55035 1.55860 1.57240 1.58558 Alpha virt. eigenvalues -- 1.59817 1.60934 1.61820 1.62439 1.63546 Alpha virt. eigenvalues -- 1.65962 1.67148 1.67411 1.69701 1.71027 Alpha virt. eigenvalues -- 1.71762 1.72366 1.73919 1.77316 1.78012 Alpha virt. eigenvalues -- 1.83051 1.83992 1.85816 1.87920 1.90533 Alpha virt. eigenvalues -- 1.92871 1.97905 2.01772 2.08812 2.19212 Alpha virt. eigenvalues -- 2.21513 2.23908 2.27443 2.28163 2.29602 Alpha virt. eigenvalues -- 2.31148 2.34557 2.37996 2.38893 2.40063 Alpha virt. eigenvalues -- 2.41848 2.43691 2.44952 2.46688 2.47622 Alpha virt. eigenvalues -- 2.49037 2.51122 2.51469 2.53202 2.53843 Alpha virt. eigenvalues -- 2.54914 2.55739 2.57621 2.58106 2.59343 Alpha virt. eigenvalues -- 2.60559 2.61478 2.62154 2.63134 2.64921 Alpha virt. eigenvalues -- 2.65697 2.66738 2.68726 2.70161 2.70999 Alpha virt. eigenvalues -- 2.71113 2.73344 2.73896 2.74391 2.76433 Alpha virt. eigenvalues -- 2.77759 2.78430 2.79149 2.80218 2.82142 Alpha virt. eigenvalues -- 2.82622 2.83790 2.85224 2.85606 2.85882 Alpha virt. eigenvalues -- 2.87706 2.88032 2.90282 2.91236 2.91865 Alpha virt. eigenvalues -- 2.92789 2.94386 2.95398 2.96957 2.97853 Alpha virt. eigenvalues -- 2.98973 2.99513 3.00164 3.00806 3.02119 Alpha virt. eigenvalues -- 3.03006 3.03942 3.04666 3.05771 3.06034 Alpha virt. eigenvalues -- 3.06723 3.07140 3.08877 3.09119 3.09861 Alpha virt. eigenvalues -- 3.10610 3.11983 3.13059 3.13314 3.13511 Alpha virt. eigenvalues -- 3.15096 3.15750 3.16222 3.17385 3.18585 Alpha virt. eigenvalues -- 3.19214 3.20848 3.21212 3.21555 3.22431 Alpha virt. eigenvalues -- 3.23329 3.23617 3.24638 3.26795 3.28239 Alpha virt. eigenvalues -- 3.29803 3.31354 3.31418 3.32396 3.34218 Alpha virt. eigenvalues -- 3.34866 3.36389 3.36800 3.37419 3.37959 Alpha virt. eigenvalues -- 3.38305 3.39600 3.41416 3.41711 3.42481 Alpha virt. eigenvalues -- 3.43077 3.44796 3.45347 3.47087 3.47478 Alpha virt. eigenvalues -- 3.48069 3.49257 3.49981 3.50197 3.52533 Alpha virt. eigenvalues -- 3.53025 3.53992 3.55176 3.55723 3.56547 Alpha virt. eigenvalues -- 3.57423 3.57800 3.59917 3.60342 3.61139 Alpha virt. eigenvalues -- 3.61778 3.62800 3.63371 3.64331 3.65389 Alpha virt. eigenvalues -- 3.66413 3.68482 3.69611 3.70383 3.72035 Alpha virt. eigenvalues -- 3.72520 3.74283 3.74549 3.74988 3.76124 Alpha virt. eigenvalues -- 3.76746 3.77672 3.78679 3.80463 3.80725 Alpha virt. eigenvalues -- 3.81454 3.82485 3.83179 3.85174 3.85719 Alpha virt. eigenvalues -- 3.88015 3.88374 3.90186 3.91173 3.92001 Alpha virt. eigenvalues -- 3.93905 3.94356 3.95859 3.96628 3.97214 Alpha virt. eigenvalues -- 3.97803 3.99715 4.00710 4.02182 4.04806 Alpha virt. eigenvalues -- 4.05242 4.05821 4.06626 4.07420 4.07781 Alpha virt. eigenvalues -- 4.08500 4.09663 4.10312 4.11056 4.11415 Alpha virt. eigenvalues -- 4.12384 4.12695 4.13333 4.13745 4.15462 Alpha virt. eigenvalues -- 4.16680 4.17980 4.18797 4.19540 4.21398 Alpha virt. eigenvalues -- 4.21928 4.22931 4.23695 4.24142 4.25303 Alpha virt. eigenvalues -- 4.27082 4.27439 4.28004 4.28466 4.28926 Alpha virt. eigenvalues -- 4.32001 4.32756 4.33523 4.33748 4.34503 Alpha virt. eigenvalues -- 4.37763 4.38139 4.39536 4.40749 4.42362 Alpha virt. eigenvalues -- 4.42788 4.44101 4.46123 4.47857 4.48021 Alpha virt. eigenvalues -- 4.51768 4.53223 4.55852 4.59307 4.59731 Alpha virt. eigenvalues -- 4.60728 4.63907 4.64094 4.64978 4.66353 Alpha virt. eigenvalues -- 4.68082 4.70750 4.71047 4.73603 4.73754 Alpha virt. eigenvalues -- 4.76219 4.78449 4.80427 4.81476 4.81892 Alpha virt. eigenvalues -- 4.82806 4.84542 4.86780 4.87694 4.89374 Alpha virt. eigenvalues -- 4.91585 4.93321 4.93871 4.94414 4.95135 Alpha virt. eigenvalues -- 4.96818 4.99020 5.00212 5.01033 5.03427 Alpha virt. eigenvalues -- 5.04100 5.04896 5.06974 5.07131 5.08549 Alpha virt. eigenvalues -- 5.09362 5.11180 5.12620 5.14676 5.15514 Alpha virt. eigenvalues -- 5.16671 5.18729 5.19428 5.19870 5.21808 Alpha virt. eigenvalues -- 5.22585 5.23505 5.23721 5.24511 5.25628 Alpha virt. eigenvalues -- 5.27349 5.27836 5.29979 5.31277 5.32651 Alpha virt. eigenvalues -- 5.34247 5.35221 5.35697 5.36312 5.40590 Alpha virt. eigenvalues -- 5.41859 5.43491 5.45228 5.47034 5.51288 Alpha virt. eigenvalues -- 5.52603 5.52827 5.56467 5.63986 5.65682 Alpha virt. eigenvalues -- 5.70052 5.73485 5.77464 5.82689 5.84575 Alpha virt. eigenvalues -- 5.88024 5.89796 5.90674 5.91566 5.92779 Alpha virt. eigenvalues -- 6.00113 6.02712 6.07646 6.33979 6.39125 Alpha virt. eigenvalues -- 6.43749 6.54136 6.70090 6.90488 7.06626 Alpha virt. eigenvalues -- 7.07903 10.21248 11.31012 12.16763 12.28113 Alpha virt. eigenvalues -- 12.51670 12.96796 13.49616 13.75214 13.85909 Alpha virt. eigenvalues -- 14.09583 14.13636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245704 0.282356 -0.045219 0.006165 -0.053287 0.307495 2 C 0.282356 5.153984 0.282254 -0.044557 0.012598 -0.055816 3 C -0.045219 0.282254 5.406579 0.193861 -0.087284 -0.050548 4 C 0.006165 -0.044557 0.193861 5.415369 0.382695 -0.257679 5 C -0.053287 0.012598 -0.087284 0.382695 4.889936 0.063731 6 C 0.307495 -0.055816 -0.050548 -0.257679 0.063731 5.886824 7 C -0.061819 -0.063277 0.305995 -0.028062 -0.031778 0.248350 8 C 0.009926 0.006962 -0.063099 0.007832 -0.011878 -0.068561 9 H 0.000135 -0.000662 0.010669 -0.000631 -0.001717 -0.006992 10 H 0.000652 -0.000420 -0.007454 0.000644 0.006137 -0.005880 11 H -0.000728 0.000530 -0.009748 -0.000919 0.000545 0.009630 12 C -0.005495 -0.004176 -0.056742 0.001955 0.002486 -0.049340 13 H 0.002623 0.001076 -0.008105 -0.000220 0.000346 -0.007854 14 H -0.000671 0.000034 0.010072 -0.000695 -0.000035 -0.007771 15 H 0.000018 -0.000948 -0.009304 0.000798 -0.000392 0.009702 16 C -0.068265 0.008706 0.002846 0.016953 -0.038980 0.251367 17 H -0.011101 0.000524 -0.000120 -0.000374 0.011042 -0.045028 18 H -0.007927 0.000238 -0.001485 0.001632 -0.007952 -0.033183 19 H 0.009790 -0.000710 0.000467 0.000383 -0.005462 -0.036169 20 O 0.003611 -0.002175 0.013440 -0.096780 0.730858 -0.146576 21 H -0.002678 -0.006270 -0.038243 0.391746 -0.034299 0.012329 22 H -0.000495 0.006281 -0.028091 0.385316 -0.031190 0.014888 23 H 0.004431 -0.025266 0.366499 -0.019518 0.004897 0.015096 24 H -0.041082 0.420939 -0.048629 -0.005439 -0.000671 0.004512 25 H -0.042463 0.421584 -0.042822 0.008745 -0.001344 0.006944 26 H 0.418880 -0.040732 0.011716 -0.004055 0.006261 -0.047752 27 H 0.405587 -0.033482 0.003248 0.002274 0.001337 -0.055395 7 8 9 10 11 12 1 C -0.061819 0.009926 0.000135 0.000652 -0.000728 -0.005495 2 C -0.063277 0.006962 -0.000662 -0.000420 0.000530 -0.004176 3 C 0.305995 -0.063099 0.010669 -0.007454 -0.009748 -0.056742 4 C -0.028062 0.007832 -0.000631 0.000644 -0.000919 0.001955 5 C -0.031778 -0.011878 -0.001717 0.006137 0.000545 0.002486 6 C 0.248350 -0.068561 -0.006992 -0.005880 0.009630 -0.049340 7 C 5.309020 0.313545 -0.032498 -0.040300 -0.035639 0.290846 8 C 0.313545 5.117194 0.404262 0.412536 0.402973 -0.085553 9 H -0.032498 0.404262 0.546791 -0.030862 -0.028761 -0.011605 10 H -0.040300 0.412536 -0.030862 0.546699 -0.029539 0.008710 11 H -0.035639 0.402973 -0.028761 -0.029539 0.541553 -0.006738 12 C 0.290846 -0.085553 -0.011605 0.008710 -0.006738 5.139503 13 H -0.041844 0.008695 0.000166 -0.000343 -0.000102 0.417241 14 H -0.035027 -0.011841 0.002813 0.000126 -0.000401 0.405514 15 H -0.033372 -0.006518 -0.000509 -0.000125 0.002451 0.400976 16 C -0.060118 -0.000988 0.000091 -0.001491 -0.000092 -0.003829 17 H -0.008856 -0.000790 0.000212 0.000047 -0.000086 0.001838 18 H 0.010950 -0.000178 -0.000117 -0.000160 0.000042 -0.000456 19 H -0.009113 0.002970 -0.000569 0.000210 -0.000023 -0.001115 20 O 0.007526 -0.000647 -0.000004 0.001085 0.000010 -0.000389 21 H 0.008163 -0.000056 0.000031 0.000470 -0.000083 -0.000132 22 H -0.006252 -0.001938 0.000332 -0.004509 0.000391 0.000130 23 H -0.036935 -0.002671 -0.000313 -0.000316 0.002772 -0.003642 24 H 0.009704 -0.000237 0.000026 -0.000005 -0.000012 0.000025 25 H -0.004187 -0.000192 0.000008 0.000009 -0.000029 -0.002368 26 H -0.006146 -0.000410 0.000013 -0.000009 0.000007 -0.000161 27 H 0.012860 -0.000279 -0.000004 -0.000035 0.000029 -0.000151 13 14 15 16 17 18 1 C 0.002623 -0.000671 0.000018 -0.068265 -0.011101 -0.007927 2 C 0.001076 0.000034 -0.000948 0.008706 0.000524 0.000238 3 C -0.008105 0.010072 -0.009304 0.002846 -0.000120 -0.001485 4 C -0.000220 -0.000695 0.000798 0.016953 -0.000374 0.001632 5 C 0.000346 -0.000035 -0.000392 -0.038980 0.011042 -0.007952 6 C -0.007854 -0.007771 0.009702 0.251367 -0.045028 -0.033183 7 C -0.041844 -0.035027 -0.033372 -0.060118 -0.008856 0.010950 8 C 0.008695 -0.011841 -0.006518 -0.000988 -0.000790 -0.000178 9 H 0.000166 0.002813 -0.000509 0.000091 0.000212 -0.000117 10 H -0.000343 0.000126 -0.000125 -0.001491 0.000047 -0.000160 11 H -0.000102 -0.000401 0.002451 -0.000092 -0.000086 0.000042 12 C 0.417241 0.405514 0.400976 -0.003829 0.001838 -0.000456 13 H 0.557008 -0.032914 -0.029130 -0.000606 0.000135 -0.000067 14 H -0.032914 0.545913 -0.027954 0.000897 -0.000292 -0.000140 15 H -0.029130 -0.027954 0.537827 -0.000102 -0.000037 0.000043 16 C -0.000606 0.000897 -0.000102 5.044789 0.415885 0.402728 17 H 0.000135 -0.000292 -0.000037 0.415885 0.560040 -0.028300 18 H -0.000067 -0.000140 0.000043 0.402728 -0.028300 0.519819 19 H 0.000035 0.000269 -0.000080 0.403022 -0.032473 -0.024770 20 O 0.000000 -0.000006 0.000006 0.008456 0.000055 0.009042 21 H -0.000029 0.000026 -0.000007 -0.000393 0.000020 -0.000067 22 H 0.000003 0.000016 -0.000076 -0.000831 0.000031 -0.000054 23 H -0.000099 -0.000340 0.003125 0.000038 -0.000012 0.000044 24 H 0.000253 0.000039 -0.000079 -0.000268 -0.000001 -0.000029 25 H -0.003343 0.000196 0.000568 -0.000272 -0.000079 0.000002 26 H -0.002376 0.000466 -0.000081 -0.009434 0.002779 -0.001202 27 H 0.000167 -0.000058 0.000051 -0.000974 -0.000150 0.002991 19 20 21 22 23 24 1 C 0.009790 0.003611 -0.002678 -0.000495 0.004431 -0.041082 2 C -0.000710 -0.002175 -0.006270 0.006281 -0.025266 0.420939 3 C 0.000467 0.013440 -0.038243 -0.028091 0.366499 -0.048629 4 C 0.000383 -0.096780 0.391746 0.385316 -0.019518 -0.005439 5 C -0.005462 0.730858 -0.034299 -0.031190 0.004897 -0.000671 6 C -0.036169 -0.146576 0.012329 0.014888 0.015096 0.004512 7 C -0.009113 0.007526 0.008163 -0.006252 -0.036935 0.009704 8 C 0.002970 -0.000647 -0.000056 -0.001938 -0.002671 -0.000237 9 H -0.000569 -0.000004 0.000031 0.000332 -0.000313 0.000026 10 H 0.000210 0.001085 0.000470 -0.004509 -0.000316 -0.000005 11 H -0.000023 0.000010 -0.000083 0.000391 0.002772 -0.000012 12 C -0.001115 -0.000389 -0.000132 0.000130 -0.003642 0.000025 13 H 0.000035 0.000000 -0.000029 0.000003 -0.000099 0.000253 14 H 0.000269 -0.000006 0.000026 0.000016 -0.000340 0.000039 15 H -0.000080 0.000006 -0.000007 -0.000076 0.003125 -0.000079 16 C 0.403022 0.008456 -0.000393 -0.000831 0.000038 -0.000268 17 H -0.032473 0.000055 0.000020 0.000031 -0.000012 -0.000001 18 H -0.024770 0.009042 -0.000067 -0.000054 0.000044 -0.000029 19 H 0.546224 0.002415 -0.000019 -0.000062 -0.000015 0.000029 20 O 0.002415 7.772571 0.002826 0.002438 -0.000176 -0.000062 21 H -0.000019 0.002826 0.510809 -0.014275 -0.000752 0.003367 22 H -0.000062 0.002438 -0.014275 0.515897 -0.005764 0.000140 23 H -0.000015 -0.000176 -0.000752 -0.005764 0.558029 -0.000526 24 H 0.000029 -0.000062 0.003367 0.000140 -0.000526 0.544825 25 H 0.000030 0.000006 0.000047 -0.000306 -0.004468 -0.027210 26 H -0.000025 -0.000317 0.000292 0.000071 -0.000507 0.003617 27 H -0.000396 0.002815 -0.000707 0.000010 -0.000029 -0.008665 25 26 27 1 C -0.042463 0.418880 0.405587 2 C 0.421584 -0.040732 -0.033482 3 C -0.042822 0.011716 0.003248 4 C 0.008745 -0.004055 0.002274 5 C -0.001344 0.006261 0.001337 6 C 0.006944 -0.047752 -0.055395 7 C -0.004187 -0.006146 0.012860 8 C -0.000192 -0.000410 -0.000279 9 H 0.000008 0.000013 -0.000004 10 H 0.000009 -0.000009 -0.000035 11 H -0.000029 0.000007 0.000029 12 C -0.002368 -0.000161 -0.000151 13 H -0.003343 -0.002376 0.000167 14 H 0.000196 0.000466 -0.000058 15 H 0.000568 -0.000081 0.000051 16 C -0.000272 -0.009434 -0.000974 17 H -0.000079 0.002779 -0.000150 18 H 0.000002 -0.001202 0.002991 19 H 0.000030 -0.000025 -0.000396 20 O 0.000006 -0.000317 0.002815 21 H 0.000047 0.000292 -0.000707 22 H -0.000306 0.000071 0.000010 23 H -0.004468 -0.000507 -0.000029 24 H -0.027210 0.003617 -0.008665 25 H 0.547947 -0.012130 0.003683 26 H -0.012130 0.543945 -0.026874 27 H 0.003683 -0.026874 0.528061 Mulliken charges: 1 1 C -0.356142 2 C -0.319576 3 C -0.110752 4 C -0.357440 5 C 0.193401 6 C 0.043676 7 C 0.018266 8 C -0.431059 9 H 0.149697 10 H 0.144124 11 H 0.151967 12 C -0.437334 13 H 0.139282 14 H 0.151765 15 H 0.153149 16 C -0.369136 17 H 0.135090 18 H 0.158556 19 H 0.145153 20 O -0.310028 21 H 0.167885 22 H 0.167900 23 H 0.146418 24 H 0.145440 25 H 0.151447 26 H 0.164166 27 H 0.164088 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027889 2 C -0.022689 3 C 0.035666 4 C -0.021655 5 C 0.193401 6 C 0.043676 7 C 0.018266 8 C 0.014728 12 C 0.006862 16 C 0.069662 20 O -0.310028 Electronic spatial extent (au): = 1465.7084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0078 Y= 0.8817 Z= -0.1166 Tot= 3.1365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2780 YY= -67.3342 ZZ= -66.9187 XY= 2.2332 XZ= -1.0324 YZ= 0.3545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4344 YY= 3.5094 ZZ= 3.9249 XY= 2.2332 XZ= -1.0324 YZ= 0.3545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2097 YYY= 0.1735 ZZZ= 2.6275 XYY= 4.6030 XXY= 6.0278 XXZ= -3.3064 XZZ= 3.3589 YZZ= 0.6853 YYZ= 0.7574 XYZ= -0.0816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.6358 YYYY= -647.1953 ZZZZ= -551.9950 XXXY= 4.7702 XXXZ= -13.3042 YYYX= 5.9556 YYYZ= -1.5453 ZZZX= 4.6512 ZZZY= 4.3575 XXYY= -236.6858 XXZZ= -215.0114 YYZZ= -204.5737 XXYZ= 1.7409 YYXZ= 1.2088 ZZXY= -2.2376 N-N= 6.903205335403D+02 E-N=-2.462171852482D+03 KE= 4.630562608795D+02 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C10H16O1\ZDANOVSKAIA\25-May-20 16\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\3.Camphor NMR\\0,1\C\C,1 ,1.5517951\C,2,1.5381201,1,102.70438\C,3,1.5342302,2,106.49937,1,70.35 4365,0\C,4,1.5298425,3,101.60751,2,-72.428034,0\C,5,1.5216382,4,106.67 69,3,-0.0713869,0\C,6,1.554094,5,100.34226,4,-34.500956,0\C,7,1.528626 4,6,112.80768,5,-64.85816,0\H,8,1.0908773,7,110.12092,6,-73.951253,0\H ,8,1.0897272,7,113.40182,6,46.13554,0\H,8,1.0916369,7,110.30888,6,167. 45714,0\C,7,1.5248711,6,113.94008,5,171.5278,0\H,12,1.0879311,7,113.55 379,6,-50.586767,0\H,12,1.0912267,7,110.31553,6,70.366799,0\H,12,1.092 0669,7,109.844,6,-171.32675,0\C,6,1.5068938,5,114.23072,4,-163.24388,0 \H,16,1.091028,6,110.85527,5,-177.93587,0\H,16,1.0901194,6,110.1612,5, -57.784878,0\H,16,1.0906149,6,111.13964,5,61.010014,0\O,5,1.2003822,4, 126.65294,3,179.72983,0\H,4,1.0896757,3,113.98018,2,46.455634,0\H,4,1. 0894704,3,113.73175,2,170.34442,0\H,3,1.0889927,2,114.60865,1,-161.979 16,0\H,2,1.0890157,1,112.46075,6,122.8348,0\H,2,1.0881963,1,111.47342, 6,-116.65484,0\H,1,1.0896991,2,111.92417,3,121.13574,0\H,1,1.0899182,2 ,113.00988,3,-117.88961,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-465. 8858305\RMSD=9.839e-09\Dipole=-0.3465378,-0.9254203,0.7391068\Quadrupo le=2.1783619,-2.8751781,0.6968162,-1.9743544,1.3394665,3.7298003\PG=C0 1 [X(C10H16O1)]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 3 hours 9 minutes 40.3 seconds. File lengths (MBytes): RWF= 181 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 22:19:14 2016.