Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567435/Gau-22960.inp" -scrdir="/scratch/webmo-5066/567435/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22961. 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 26-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. Isoborneol NMR (C10H18O) --------------------------- 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 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 C 2 B8 1 A7 6 D6 0 C 9 B9 2 A8 1 D7 0 H 10 B10 9 A9 2 D8 0 H 10 B11 9 A10 2 D9 0 H 10 B12 9 A11 2 D10 0 C 9 B13 2 A12 1 D11 0 H 14 B14 9 A13 2 D12 0 H 14 B15 9 A14 2 D13 0 H 14 B16 9 A15 2 D14 0 H 5 B17 4 A16 3 D15 0 H 4 B18 3 A17 2 D16 0 H 4 B19 3 A18 2 D17 0 H 3 B20 2 A19 1 D18 0 H 3 B21 2 A20 1 D19 0 C 2 B22 1 A21 6 D20 0 H 23 B23 2 A22 1 D21 0 H 23 B24 2 A23 1 D22 0 H 23 B25 2 A24 1 D23 0 O 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.54352 B2 1.54357 B3 1.55238 B4 1.53854 B5 1.53709 B6 1.09017 B7 1.08964 B8 1.55974 B9 1.52864 B10 1.09238 B11 1.09176 B12 1.08449 B13 1.52921 B14 1.09183 B15 1.08718 B16 1.09151 B17 1.08968 B18 1.08956 B19 1.0887 B20 1.09043 B21 1.08935 B22 1.51196 B23 1.08914 B24 1.09155 B25 1.09198 B26 1.42113 B27 0.95988 B28 1.09461 A1 104.38747 A2 104.01306 A3 102.63127 A4 106.66307 A5 111.94114 A6 111.76687 A7 103.09372 A8 114.89481 A9 109.60838 A10 109.86441 A11 113.64181 A12 113.62382 A13 109.73353 A14 113.99577 A15 110.12216 A16 114.3253 A17 112.54969 A18 111.51579 A19 111.22051 A20 110.30408 A21 114.0043 A22 111.09211 A23 110.72792 A24 110.53302 A25 110.67503 A26 108.39018 A27 109.21174 D1 -71.5723 D2 -0.3351 D3 72.07049 D4 51.49684 D5 172.70784 D6 -31.96879 D7 -65.67847 D8 171.28421 D9 -70.88701 D10 49.21915 D11 170.8722 D12 -174.7989 D13 -53.93853 D14 67.32919 D15 -160.93162 D16 119.48397 D17 -120.06471 D18 50.12124 D19 168.61101 D20 -160.66944 D21 60.46491 D22 -178.3241 D23 -58.87101 D24 -164.36659 D25 177.4809 D26 -45.15581 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 1.543516 3 6 0 1.495157 0.000000 1.927058 4 6 0 1.977570 -1.428949 1.559277 5 6 0 0.697684 -2.086300 1.014395 6 6 0 0.424881 -1.449407 -0.357680 7 1 0 1.302048 -1.483255 -1.004129 8 1 0 -0.394313 -1.945261 -0.877637 9 6 0 -0.409324 -1.463003 1.896866 10 6 0 -1.829866 -1.850728 1.486410 11 1 0 -1.972982 -2.924079 1.630356 12 1 0 -2.553171 -1.336195 2.122043 13 1 0 -2.069593 -1.599443 0.459029 14 6 0 -0.271666 -1.795889 3.383041 15 1 0 -0.484259 -2.854516 3.544940 16 1 0 0.714267 -1.590617 3.792620 17 1 0 -0.999191 -1.226515 3.964338 18 1 0 0.723382 -3.175596 1.000760 19 1 0 2.769936 -1.422889 0.811444 20 1 0 2.362231 -1.957017 2.430171 21 1 0 2.039413 0.780061 1.393829 22 1 0 1.612446 0.201746 2.991115 23 6 0 -0.805370 1.122089 2.158588 24 1 0 -1.851239 1.062992 1.860428 25 1 0 -0.744842 1.088961 3.247955 26 1 0 -0.423642 2.091472 1.831464 27 8 0 -1.280422 0.358305 -0.501756 28 1 0 -1.233080 0.386630 -1.460050 29 1 0 0.728912 0.732887 -0.360193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543516 0.000000 3 C 2.439067 1.543567 0.000000 4 C 2.895518 2.439862 1.552379 0.000000 5 C 2.422480 2.262605 2.412792 1.538544 0.000000 6 C 1.552173 2.428137 2.909691 2.466979 1.537090 7 H 2.214419 3.222712 3.290775 2.651478 2.191657 8 H 2.170201 3.130736 3.901340 3.439616 2.189095 9 C 2.430231 1.559737 2.401736 2.410890 1.546842 10 C 2.997168 2.603241 3.830815 3.831419 2.582015 11 H 3.885995 3.528518 4.546016 4.224610 2.865962 12 H 3.578710 2.939182 4.267598 4.566499 3.515337 13 H 2.655586 2.831527 4.173819 4.197516 2.864137 14 C 3.839790 2.585125 2.909771 2.918873 2.575744 15 H 4.577048 3.519726 3.831957 3.469251 2.896688 16 H 4.174231 2.845824 2.572970 2.570971 2.822146 17 H 4.268337 2.891903 3.446247 3.832284 3.510097 18 H 3.407229 3.301859 3.396774 2.221645 1.089684 19 H 3.218012 3.198920 2.212300 1.089558 2.185299 20 H 3.913537 3.193150 2.198830 1.088703 2.189030 21 H 2.590455 2.188631 1.090432 2.216060 3.187512 22 H 3.404035 2.176288 1.089346 2.200600 3.159014 23 C 2.562656 1.511959 2.570042 3.822528 3.723185 24 H 2.831648 2.158117 3.511802 4.578235 4.138939 25 H 3.505686 2.155398 2.819255 4.074681 4.141492 26 H 2.812114 2.153286 2.839926 4.270042 4.402130 27 O 1.421134 2.439467 3.705585 4.249311 3.491090 28 H 1.949799 3.269767 4.366379 4.766648 3.995762 29 H 1.094612 2.166228 2.521066 3.149134 3.136604 6 7 8 9 10 6 C 0.000000 7 H 1.090167 0.000000 8 H 1.089636 1.762694 0.000000 9 C 2.403967 3.368230 2.816144 0.000000 10 C 2.940342 4.018296 2.767394 1.528641 0.000000 11 H 3.446258 4.443232 3.120947 2.156571 1.092376 12 H 3.876936 4.965611 3.745625 2.159366 1.091761 13 H 2.629054 3.677267 2.170905 2.200564 1.084493 14 C 3.820762 4.671357 4.265060 1.529209 2.455240 15 H 4.246329 5.075951 4.515974 2.158257 2.656274 16 H 4.162773 4.833820 4.813110 2.207403 3.443672 17 H 4.556040 5.481540 4.932261 2.162941 2.686967 18 H 2.216798 2.686718 2.508255 2.240313 2.917225 19 H 2.620465 2.335519 3.624685 3.359680 4.668705 20 H 3.432652 3.625307 4.305841 2.865306 4.298331 21 H 3.262672 3.378833 4.302321 3.358674 4.679844 22 H 3.918041 4.347132 4.858392 2.838367 4.280923 23 C 3.802330 4.607799 4.335467 2.628317 3.215440 24 H 4.051281 4.963092 4.320789 2.908796 2.937704 25 H 4.562036 5.374595 5.133214 2.906980 3.594730 26 H 4.248549 4.878244 4.861615 3.555105 4.199698 27 O 2.489305 3.211366 2.496576 3.135181 3.022336 28 H 2.708337 3.182956 2.545673 3.920280 3.747472 29 H 2.203372 2.377904 2.949892 3.348407 4.078278 11 12 13 14 15 11 H 0.000000 12 H 1.760611 0.000000 13 H 1.770876 1.751788 0.000000 14 C 2.690575 2.647017 3.438165 0.000000 15 H 2.426266 2.934337 3.689355 1.091833 0.000000 16 H 3.697947 3.678547 4.343131 1.087178 1.759333 17 H 3.045893 2.412661 3.684023 1.091507 1.758249 18 H 2.780293 3.921284 3.252451 2.927280 2.834491 19 H 5.041772 5.482759 4.855554 4.000448 4.484567 20 H 4.513201 4.964024 4.863570 2.805590 3.186020 21 H 5.465886 5.108880 4.839402 3.991687 4.919995 22 H 4.947499 4.524700 4.818003 2.773812 3.747484 23 C 4.244269 3.016505 3.448695 3.209162 4.223562 24 H 3.995558 2.513413 3.016647 3.603693 4.478067 25 H 4.497715 3.227865 4.093970 2.926517 3.963221 26 H 5.253251 4.045766 4.267972 4.188324 5.234737 27 O 3.974869 3.372764 2.319197 4.555193 5.227986 28 H 4.588993 4.188335 2.885672 5.398447 6.009633 29 H 4.963459 4.605938 3.733968 4.626842 5.439790 16 17 18 19 20 16 H 0.000000 17 H 1.760113 0.000000 18 H 3.210408 3.943218 0.000000 19 H 3.625096 4.917888 2.701149 0.000000 20 H 2.169401 3.766491 2.492784 1.752653 0.000000 21 H 3.623579 4.457238 4.187322 2.392870 2.944454 22 H 2.159098 3.131732 4.019750 2.954689 2.353102 23 C 3.512568 2.968878 4.706139 4.590700 4.425872 24 H 4.166153 3.224014 5.033222 5.351190 5.215207 25 H 3.099322 2.437073 5.039048 4.959803 4.427262 26 H 4.324205 3.986156 5.454148 4.856966 4.950737 27 O 5.120424 4.747288 4.331425 4.615468 5.217837 28 H 5.940725 5.664003 4.751082 4.945522 5.792474 29 H 4.758650 5.052442 4.138655 3.191534 4.205882 21 22 23 24 25 21 H 0.000000 22 H 1.751591 0.000000 23 C 2.965574 2.717714 0.000000 24 H 3.928732 3.743970 1.089143 0.000000 25 H 3.359356 2.531783 1.091550 1.774830 0.000000 26 H 2.824529 3.010234 1.091984 1.759728 1.764835 27 O 3.846092 4.537989 2.808286 2.530282 3.857594 28 H 4.359888 5.286216 3.717308 3.444584 4.785077 29 H 2.190030 3.506282 2.974855 3.420133 3.913754 26 27 28 29 26 H 0.000000 27 O 3.030157 0.000000 28 H 3.794172 0.959881 0.000000 29 H 2.824446 2.048847 2.275740 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 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 1.339873 -0.649765 0.199931 2 6 0 0.187189 0.211929 0.757823 3 6 0 -0.738975 -0.799041 1.466878 4 6 0 -1.398271 -1.585773 0.302293 5 6 0 -0.778415 -0.926888 -0.942202 6 6 0 0.687234 -1.386383 -1.000359 7 1 0 0.777447 -2.470409 -0.928156 8 1 0 1.173584 -1.070025 -1.922686 9 6 0 -0.646429 0.554009 -0.515300 10 6 0 0.070500 1.438310 -1.535480 11 1 0 -0.522252 1.496120 -2.451224 12 1 0 0.167269 2.452842 -1.143940 13 1 0 1.068252 1.093915 -1.784493 14 6 0 -1.984679 1.227536 -0.208823 15 1 0 -2.553614 1.354213 -1.132059 16 1 0 -2.607891 0.675084 0.490004 17 1 0 -1.817605 2.222336 0.208124 18 1 0 -1.333836 -1.097450 -1.864063 19 1 0 -1.175743 -2.651717 0.339450 20 1 0 -2.482095 -1.483549 0.314562 21 1 0 -0.176474 -1.441060 2.145439 22 1 0 -1.481071 -0.274836 2.067860 23 6 0 0.643759 1.361367 1.627510 24 1 0 1.283833 2.044170 1.070449 25 1 0 -0.212536 1.915614 2.016162 26 1 0 1.218276 0.992240 2.479629 27 8 0 2.444867 0.165936 -0.165092 28 1 0 3.154678 -0.404149 -0.469301 29 1 0 1.670125 -1.352632 0.971350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4161294 1.1781638 1.1000475 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 721.0882033899 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 582 RedAO= T EigKep= 7.74D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 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) = -467.082860419 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 582 NBasis= 582 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 582 NOA= 43 NOB= 43 NVA= 539 NVB= 539 **** Warning!!: The largest alpha MO coefficient is 0.15956245D+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= 29 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= 7.73D-13 3.33D-08 XBig12= 5.84D+00 3.51D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.73D-13 3.33D-08 XBig12= 2.82D-02 2.02D-02. 3 vectors produced by pass 2 Test12= 7.73D-13 3.33D-08 XBig12= 1.82D-04 2.40D-03. 3 vectors produced by pass 3 Test12= 7.73D-13 3.33D-08 XBig12= 2.60D-06 4.61D-04. 3 vectors produced by pass 4 Test12= 7.73D-13 3.33D-08 XBig12= 3.39D-08 4.02D-05. 3 vectors produced by pass 5 Test12= 7.73D-13 3.33D-08 XBig12= 2.13D-10 2.05D-06. 3 vectors produced by pass 6 Test12= 7.73D-13 3.33D-08 XBig12= 1.72D-12 2.07D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 = 103.2936 Anisotropy = 44.2237 XX= 117.9948 YX= 8.8026 ZX= -15.5574 XY= 9.3955 YY= 97.3223 ZY= -4.3532 XZ= -26.2512 YZ= -2.0468 ZZ= 94.5636 Eigenvalues: 82.0634 95.0412 132.7761 2 C Isotropic = 134.4826 Anisotropy = 28.4327 XX= 134.8085 YX= 6.8142 ZX= 13.0402 XY= -6.8973 YY= 127.1051 ZY= -5.6113 XZ= 16.7309 YZ= 6.6732 ZZ= 141.5340 Eigenvalues: 122.8792 127.1308 153.4377 3 C Isotropic = 149.7660 Anisotropy = 41.0377 XX= 148.7905 YX= 20.3920 ZX= -11.3941 XY= 22.6278 YY= 154.6599 ZY= -6.7815 XZ= -1.6512 YZ= -10.3466 ZZ= 145.8476 Eigenvalues: 129.9771 142.1965 177.1245 4 C Isotropic = 158.6642 Anisotropy = 26.1538 XX= 150.4933 YX= 8.3997 ZX= -4.2406 XY= 2.7463 YY= 157.1569 ZY= -5.2644 XZ= -13.8370 YZ= -8.7985 ZZ= 168.3424 Eigenvalues: 146.0036 153.8889 176.1001 5 C Isotropic = 138.3331 Anisotropy = 44.8902 XX= 121.9030 YX= 1.6696 ZX= 9.1050 XY= 10.8688 YY= 158.7290 ZY= 23.8194 XZ= 9.0975 YZ= 7.1121 ZZ= 134.3672 Eigenvalues: 117.0097 129.7296 168.2599 6 C Isotropic = 141.9979 Anisotropy = 30.3323 XX= 157.0963 YX= 10.9014 ZX= -2.0307 XY= 13.4494 YY= 127.7085 ZY= 4.1081 XZ= 4.7617 YZ= 10.8706 ZZ= 141.1889 Eigenvalues: 121.1208 142.6534 162.2195 7 H Isotropic = 30.2268 Anisotropy = 9.8139 XX= 28.1202 YX= -1.6787 ZX= -0.4409 XY= -2.6136 YY= 35.4776 ZY= 2.5212 XZ= -1.2301 YZ= 2.4656 ZZ= 27.0826 Eigenvalues: 26.3522 27.5588 36.7694 8 H Isotropic = 30.1331 Anisotropy = 8.7510 XX= 30.0344 YX= -1.0114 ZX= -4.5693 XY= -1.1069 YY= 28.2277 ZY= 1.1841 XZ= -4.2829 YZ= 1.2283 ZZ= 32.1373 Eigenvalues: 26.5317 27.9005 35.9672 9 C Isotropic = 136.2567 Anisotropy = 18.1415 XX= 128.9033 YX= 3.3011 ZX= 10.3298 XY= -1.0152 YY= 138.3149 ZY= 3.4034 XZ= 7.8229 YZ= 5.6397 ZZ= 141.5518 Eigenvalues: 124.0777 136.3414 148.3510 10 C Isotropic = 165.9346 Anisotropy = 33.5534 XX= 166.5029 YX= 2.5595 ZX= -8.5607 XY= 8.1678 YY= 161.3021 ZY= -14.8262 XZ= -16.0260 YZ= -13.3045 ZZ= 169.9989 Eigenvalues: 150.1021 159.3982 188.3036 11 H Isotropic = 31.1565 Anisotropy = 10.8601 XX= 28.3689 YX= -0.0719 ZX= 1.7037 XY= -0.9388 YY= 28.6443 ZY= -3.9166 XZ= 2.4424 YZ= -3.5440 ZZ= 36.4561 Eigenvalues: 27.0489 28.0239 38.3965 12 H Isotropic = 31.0052 Anisotropy = 9.0562 XX= 27.7408 YX= 2.5046 ZX= -0.0953 XY= 1.7498 YY= 36.2808 ZY= -0.8369 XZ= -0.1953 YZ= -2.0743 ZZ= 28.9942 Eigenvalues: 27.2166 28.7564 37.0427 13 H Isotropic = 29.8669 Anisotropy = 7.7379 XX= 33.3863 YX= -1.8449 ZX= -2.8818 XY= -0.8765 YY= 27.4266 ZY= -3.6548 XZ= -3.4777 YZ= -2.9663 ZZ= 28.7879 Eigenvalues: 23.7216 30.8536 35.0256 14 C Isotropic = 165.9824 Anisotropy = 38.6246 XX= 183.8142 YX= -10.7373 ZX= -13.1683 XY= -15.0713 YY= 158.2556 ZY= 1.2676 XZ= -7.6152 YZ= -1.8831 ZZ= 155.8774 Eigenvalues: 148.9590 157.2561 191.7321 15 H Isotropic = 31.0708 Anisotropy = 10.7354 XX= 34.0803 YX= -3.1146 ZX= 4.6663 XY= -2.8546 YY= 28.1875 ZY= -2.1317 XZ= 3.7869 YZ= -1.4781 ZZ= 30.9447 Eigenvalues: 26.9391 28.0456 38.2278 16 H Isotropic = 30.8978 Anisotropy = 9.5129 XX= 35.3645 YX= -0.5895 ZX= -4.4053 XY= -1.5050 YY= 28.9090 ZY= -1.7203 XZ= -3.7237 YZ= -2.2686 ZZ= 28.4198 Eigenvalues: 25.1864 30.2672 37.2397 17 H Isotropic = 30.9857 Anisotropy = 9.2648 XX= 29.7670 YX= -3.8099 ZX= -0.2123 XY= -2.5724 YY= 34.9405 ZY= 2.6579 XZ= 0.2309 YZ= 2.8377 ZZ= 28.2497 Eigenvalues: 26.7025 29.0924 37.1622 18 H Isotropic = 30.2590 Anisotropy = 10.3192 XX= 29.4873 YX= 1.3209 ZX= 3.9812 XY= 2.1691 YY= 27.5685 ZY= 3.3221 XZ= 3.8223 YZ= 2.1350 ZZ= 33.7212 Eigenvalues: 26.4597 27.1789 37.1385 19 H Isotropic = 30.9204 Anisotropy = 11.6330 XX= 27.3149 YX= 2.1883 ZX= -0.4107 XY= 2.0908 YY= 38.2116 ZY= -0.6745 XZ= -0.2186 YZ= -0.8803 ZZ= 27.2349 Eigenvalues: 26.8315 27.2540 38.6758 20 H Isotropic = 30.1078 Anisotropy = 11.3417 XX= 36.5082 YX= 3.1135 ZX= -0.8328 XY= 3.0983 YY= 28.0429 ZY= -0.3143 XZ= -1.7646 YZ= -0.1465 ZZ= 25.7722 Eigenvalues: 25.6050 27.0494 37.6689 21 H Isotropic = 30.9401 Anisotropy = 10.0740 XX= 27.5916 YX= -0.2266 ZX= 1.5949 XY= -0.2852 YY= 30.9754 ZY= -4.6707 XZ= 2.2523 YZ= -4.2330 ZZ= 34.2534 Eigenvalues: 26.6590 28.5052 37.6561 22 H Isotropic = 30.2891 Anisotropy = 9.3395 XX= 30.8815 YX= -0.8753 ZX= -4.6834 XY= -0.0601 YY= 26.9094 ZY= 0.6615 XZ= -3.9165 YZ= 1.0773 ZZ= 33.0764 Eigenvalues: 26.7759 27.5760 36.5154 23 C Isotropic = 174.9921 Anisotropy = 21.4340 XX= 172.6926 YX= 4.1911 ZX= 1.6208 XY= 5.3743 YY= 180.3603 ZY= 8.3546 XZ= 3.1054 YZ= 12.9438 ZZ= 171.9235 Eigenvalues: 164.6093 171.0856 189.2815 24 H Isotropic = 30.3854 Anisotropy = 9.2760 XX= 29.9563 YX= 5.0763 ZX= -0.9920 XY= 4.9842 YY= 32.7424 ZY= 0.2266 XZ= -0.4651 YZ= 0.7313 ZZ= 28.4574 Eigenvalues: 25.8406 28.7461 36.5694 25 H Isotropic = 31.1999 Anisotropy = 9.6440 XX= 30.5624 YX= -2.6297 ZX= -0.9777 XY= -3.2401 YY= 31.7569 ZY= 4.8577 XZ= -1.1204 YZ= 5.0077 ZZ= 31.2804 Eigenvalues: 26.1400 29.8304 37.6293 26 H Isotropic = 30.9717 Anisotropy = 11.6854 XX= 29.7764 YX= 0.2742 ZX= 5.4524 XY= 0.3777 YY= 27.7912 ZY= 0.9839 XZ= 5.4326 YZ= 0.8945 ZZ= 35.3477 Eigenvalues: 26.4135 27.7397 38.7620 27 O Isotropic = 259.5690 Anisotropy = 62.8209 XX= 278.3042 YX= -5.2267 ZX= -13.4195 XY= -13.8967 YY= 238.0519 ZY= 27.9624 XZ= -34.2714 YZ= 11.1202 ZZ= 262.3511 Eigenvalues: 226.9126 250.3449 301.4497 28 H Isotropic = 31.4219 Anisotropy = 20.1169 XX= 41.0660 YX= -5.8863 ZX= -5.6087 XY= -4.5404 YY= 29.2668 ZY= 1.4659 XZ= -5.6727 YZ= 3.3200 ZZ= 23.9330 Eigenvalues: 22.1291 27.3035 44.8332 29 H Isotropic = 28.2479 Anisotropy = 5.4977 XX= 30.2543 YX= -0.0312 ZX= 0.1399 XY= -0.9910 YY= 28.1628 ZY= -4.1135 XZ= 2.2536 YZ= -3.3876 ZZ= 26.3268 Eigenvalues: 23.3256 29.5052 31.9130 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) 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) (A) (A) (A) (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 -- -19.61747 -10.58178 -10.53750 -10.53644 -10.53216 Alpha occ. eigenvalues -- -10.52653 -10.52619 -10.52591 -10.51675 -10.51360 Alpha occ. eigenvalues -- -10.50897 -1.14411 -0.98281 -0.85748 -0.85112 Alpha occ. eigenvalues -- -0.83043 -0.76219 -0.75552 -0.71498 -0.69066 Alpha occ. eigenvalues -- -0.62000 -0.59244 -0.58011 -0.54812 -0.54164 Alpha occ. eigenvalues -- -0.51831 -0.50000 -0.48437 -0.46455 -0.45580 Alpha occ. eigenvalues -- -0.45220 -0.44927 -0.43989 -0.43207 -0.42197 Alpha occ. eigenvalues -- -0.40018 -0.39431 -0.38195 -0.36580 -0.36004 Alpha occ. eigenvalues -- -0.35140 -0.33733 -0.33110 Alpha virt. eigenvalues -- 0.06148 0.07138 0.08419 0.09030 0.09856 Alpha virt. eigenvalues -- 0.11898 0.12132 0.13372 0.13659 0.14218 Alpha virt. eigenvalues -- 0.14464 0.15638 0.16637 0.17902 0.17982 Alpha virt. eigenvalues -- 0.18282 0.19600 0.20649 0.20970 0.21644 Alpha virt. eigenvalues -- 0.21982 0.22581 0.23225 0.24420 0.25172 Alpha virt. eigenvalues -- 0.25550 0.27233 0.28026 0.28389 0.29586 Alpha virt. eigenvalues -- 0.31215 0.32944 0.34756 0.34895 0.36762 Alpha virt. eigenvalues -- 0.37267 0.37627 0.39232 0.39580 0.40293 Alpha virt. eigenvalues -- 0.41024 0.42315 0.44287 0.44876 0.45013 Alpha virt. eigenvalues -- 0.46206 0.46896 0.47073 0.47885 0.48401 Alpha virt. eigenvalues -- 0.48563 0.49054 0.50029 0.50348 0.50482 Alpha virt. eigenvalues -- 0.50954 0.51585 0.51877 0.52178 0.52748 Alpha virt. eigenvalues -- 0.53104 0.53740 0.54369 0.54571 0.54786 Alpha virt. eigenvalues -- 0.55721 0.56407 0.57405 0.57616 0.58048 Alpha virt. eigenvalues -- 0.58349 0.60262 0.61560 0.62979 0.63974 Alpha virt. eigenvalues -- 0.65595 0.66527 0.68614 0.69769 0.72129 Alpha virt. eigenvalues -- 0.72997 0.73857 0.75964 0.77573 0.79692 Alpha virt. eigenvalues -- 0.80243 0.81492 0.83120 0.85707 0.85915 Alpha virt. eigenvalues -- 0.87286 0.88120 0.90354 0.91237 0.92776 Alpha virt. eigenvalues -- 0.93878 0.94574 0.95145 0.96620 0.97410 Alpha virt. eigenvalues -- 0.98068 0.98977 0.99835 1.00839 1.02658 Alpha virt. eigenvalues -- 1.03058 1.03550 1.05322 1.05553 1.06118 Alpha virt. eigenvalues -- 1.06747 1.07272 1.07396 1.09176 1.10446 Alpha virt. eigenvalues -- 1.11485 1.12449 1.12792 1.13511 1.13923 Alpha virt. eigenvalues -- 1.15130 1.15451 1.16388 1.17262 1.18186 Alpha virt. eigenvalues -- 1.18633 1.19137 1.20026 1.21197 1.21795 Alpha virt. eigenvalues -- 1.22362 1.24808 1.26220 1.26420 1.27080 Alpha virt. eigenvalues -- 1.27621 1.27910 1.29339 1.29958 1.30866 Alpha virt. eigenvalues -- 1.31181 1.32067 1.32318 1.33249 1.33544 Alpha virt. eigenvalues -- 1.35530 1.35939 1.37527 1.37796 1.38456 Alpha virt. eigenvalues -- 1.39623 1.40434 1.41554 1.42084 1.44161 Alpha virt. eigenvalues -- 1.44746 1.45287 1.47173 1.47487 1.47894 Alpha virt. eigenvalues -- 1.48823 1.49844 1.51119 1.52473 1.52786 Alpha virt. eigenvalues -- 1.53011 1.55674 1.56442 1.57186 1.58129 Alpha virt. eigenvalues -- 1.58926 1.60305 1.60939 1.62024 1.63300 Alpha virt. eigenvalues -- 1.63727 1.64749 1.66478 1.67884 1.68564 Alpha virt. eigenvalues -- 1.70062 1.71649 1.74185 1.75308 1.75524 Alpha virt. eigenvalues -- 1.76563 1.79474 1.82146 1.83148 1.87468 Alpha virt. eigenvalues -- 1.89549 1.90003 1.92235 1.95467 2.00202 Alpha virt. eigenvalues -- 2.02775 2.05503 2.13767 2.16243 2.20270 Alpha virt. eigenvalues -- 2.22595 2.26181 2.27666 2.29646 2.33259 Alpha virt. eigenvalues -- 2.35235 2.38348 2.41278 2.42625 2.44060 Alpha virt. eigenvalues -- 2.46317 2.47863 2.48259 2.49208 2.50674 Alpha virt. eigenvalues -- 2.52024 2.53313 2.54103 2.55885 2.57096 Alpha virt. eigenvalues -- 2.58322 2.59337 2.60838 2.61120 2.62250 Alpha virt. eigenvalues -- 2.62984 2.63757 2.66044 2.66954 2.67237 Alpha virt. eigenvalues -- 2.68999 2.70551 2.71293 2.71810 2.73149 Alpha virt. eigenvalues -- 2.74990 2.76486 2.76791 2.77843 2.78793 Alpha virt. eigenvalues -- 2.80143 2.81236 2.81848 2.82083 2.82865 Alpha virt. eigenvalues -- 2.84094 2.85185 2.85957 2.87187 2.87559 Alpha virt. eigenvalues -- 2.88876 2.89684 2.91457 2.93168 2.93676 Alpha virt. eigenvalues -- 2.95130 2.96525 2.96710 2.98375 2.98996 Alpha virt. eigenvalues -- 2.99426 3.01071 3.01557 3.02403 3.03181 Alpha virt. eigenvalues -- 3.04377 3.05332 3.06166 3.07076 3.07880 Alpha virt. eigenvalues -- 3.08409 3.08963 3.09270 3.10855 3.11260 Alpha virt. eigenvalues -- 3.11921 3.13250 3.13709 3.14112 3.14964 Alpha virt. eigenvalues -- 3.15983 3.16397 3.17337 3.19166 3.19363 Alpha virt. eigenvalues -- 3.19791 3.20718 3.21314 3.21911 3.22885 Alpha virt. eigenvalues -- 3.23834 3.24968 3.26281 3.26554 3.27800 Alpha virt. eigenvalues -- 3.28754 3.29964 3.30228 3.32170 3.32696 Alpha virt. eigenvalues -- 3.33714 3.34459 3.35599 3.36599 3.38403 Alpha virt. eigenvalues -- 3.39525 3.40090 3.41043 3.41813 3.42486 Alpha virt. eigenvalues -- 3.44787 3.44991 3.46200 3.46598 3.47245 Alpha virt. eigenvalues -- 3.47809 3.48994 3.50146 3.50741 3.51476 Alpha virt. eigenvalues -- 3.51560 3.51912 3.52544 3.53273 3.53955 Alpha virt. eigenvalues -- 3.55281 3.55965 3.57841 3.58494 3.59832 Alpha virt. eigenvalues -- 3.60376 3.61096 3.61979 3.62437 3.63808 Alpha virt. eigenvalues -- 3.64579 3.65918 3.66170 3.67044 3.68293 Alpha virt. eigenvalues -- 3.68892 3.69750 3.70228 3.71979 3.72677 Alpha virt. eigenvalues -- 3.73232 3.74302 3.74991 3.77180 3.77622 Alpha virt. eigenvalues -- 3.78267 3.78951 3.79728 3.80516 3.80979 Alpha virt. eigenvalues -- 3.81634 3.83723 3.83990 3.85244 3.86916 Alpha virt. eigenvalues -- 3.88442 3.89605 3.90144 3.91986 3.93523 Alpha virt. eigenvalues -- 3.94075 3.94762 3.95956 3.97293 3.98171 Alpha virt. eigenvalues -- 3.99629 4.00217 4.00706 4.01505 4.02369 Alpha virt. eigenvalues -- 4.03170 4.04192 4.05964 4.07148 4.08305 Alpha virt. eigenvalues -- 4.08471 4.08762 4.09249 4.10321 4.11992 Alpha virt. eigenvalues -- 4.12155 4.12966 4.13793 4.14215 4.15033 Alpha virt. eigenvalues -- 4.15464 4.16186 4.17473 4.17902 4.18252 Alpha virt. eigenvalues -- 4.20165 4.20414 4.21691 4.21985 4.23551 Alpha virt. eigenvalues -- 4.24146 4.24916 4.25679 4.27342 4.28728 Alpha virt. eigenvalues -- 4.29263 4.29782 4.30607 4.31233 4.32596 Alpha virt. eigenvalues -- 4.33215 4.34042 4.34706 4.36247 4.37337 Alpha virt. eigenvalues -- 4.38578 4.39342 4.42550 4.43017 4.44743 Alpha virt. eigenvalues -- 4.46933 4.48964 4.49742 4.50329 4.52386 Alpha virt. eigenvalues -- 4.53979 4.55382 4.57873 4.59114 4.60175 Alpha virt. eigenvalues -- 4.63254 4.64346 4.64740 4.66403 4.67318 Alpha virt. eigenvalues -- 4.70048 4.70148 4.71617 4.74156 4.74602 Alpha virt. eigenvalues -- 4.75016 4.75225 4.78534 4.79108 4.81244 Alpha virt. eigenvalues -- 4.82539 4.83164 4.84069 4.84671 4.86237 Alpha virt. eigenvalues -- 4.88787 4.89678 4.90623 4.91403 4.92924 Alpha virt. eigenvalues -- 4.94859 4.96830 4.97354 4.98561 4.99306 Alpha virt. eigenvalues -- 5.00447 5.01684 5.02721 5.03751 5.04064 Alpha virt. eigenvalues -- 5.06381 5.07774 5.09602 5.10213 5.12697 Alpha virt. eigenvalues -- 5.13981 5.15182 5.16103 5.18266 5.18718 Alpha virt. eigenvalues -- 5.19354 5.20295 5.21669 5.23512 5.24012 Alpha virt. eigenvalues -- 5.24783 5.26732 5.27398 5.28260 5.28776 Alpha virt. eigenvalues -- 5.32237 5.34707 5.36031 5.36268 5.37137 Alpha virt. eigenvalues -- 5.38104 5.39717 5.41806 5.44461 5.45655 Alpha virt. eigenvalues -- 5.46771 5.48535 5.49169 5.51986 5.53746 Alpha virt. eigenvalues -- 5.57457 5.58718 5.61353 5.66544 5.69158 Alpha virt. eigenvalues -- 5.73907 5.78564 5.83049 5.84489 5.89170 Alpha virt. eigenvalues -- 5.90595 5.92813 5.93414 5.94460 5.95692 Alpha virt. eigenvalues -- 5.96938 6.04737 6.06114 6.10447 6.24946 Alpha virt. eigenvalues -- 6.52571 6.67780 6.70092 6.80365 6.94496 Alpha virt. eigenvalues -- 7.06195 7.28189 7.44413 11.13866 11.69321 Alpha virt. eigenvalues -- 12.21031 12.32044 12.52484 13.01576 13.50542 Alpha virt. eigenvalues -- 13.56018 13.88467 14.09062 14.10459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076310 0.192279 -0.040605 0.002355 -0.042775 0.315137 2 C 0.192279 5.546743 0.266506 -0.036561 -0.141109 -0.044234 3 C -0.040605 0.266506 5.272533 0.288913 -0.052463 0.007537 4 C 0.002355 -0.036561 0.288913 5.153918 0.304775 -0.049402 5 C -0.042775 -0.141109 -0.052463 0.304775 5.294870 0.255421 6 C 0.315137 -0.044234 0.007537 -0.049402 0.255421 5.302551 7 H -0.043086 0.009735 -0.002469 -0.008559 -0.039354 0.403216 8 H -0.039364 0.001202 -0.000614 0.007603 -0.031441 0.403941 9 C -0.042707 0.275229 -0.051163 -0.074434 0.357299 -0.096309 10 C -0.006762 -0.058946 0.011483 0.006709 -0.064953 0.007237 11 H 0.000754 0.009007 -0.000657 0.000522 -0.009693 -0.002148 12 H -0.001237 -0.009332 0.000342 -0.000712 0.010984 -0.000222 13 H -0.001406 -0.011041 0.000917 -0.000703 -0.004196 -0.005490 14 C 0.005390 -0.052066 -0.011036 -0.005504 -0.059667 0.009872 15 H -0.000546 0.009814 0.000473 -0.000813 -0.009263 0.000260 16 H -0.000032 -0.006799 0.000902 0.001889 -0.008504 -0.000010 17 H 0.000358 -0.008588 -0.001167 0.000164 0.010329 -0.000810 18 H 0.004574 0.021668 0.004522 -0.028280 0.382049 -0.026221 19 H 0.000020 0.003027 -0.040377 0.418954 -0.049182 -0.009163 20 H -0.002028 0.006013 -0.041549 0.419808 -0.042931 0.009076 21 H -0.011768 -0.049660 0.417885 -0.040451 0.007738 -0.002239 22 H 0.012018 -0.048583 0.422280 -0.041465 0.010056 -0.002678 23 C -0.059892 0.288503 -0.070185 0.008499 0.007490 0.013621 24 H -0.010760 -0.031517 0.010342 -0.000730 0.000314 0.000924 25 H 0.011889 -0.039286 -0.011489 0.000440 0.000209 -0.000432 26 H -0.008063 -0.032317 -0.007795 0.000023 -0.000999 0.000105 27 O 0.323051 -0.059814 0.003216 -0.000691 0.011801 -0.076463 28 H -0.037845 0.014722 -0.001219 0.000235 -0.000968 -0.000874 29 H 0.464347 -0.087803 0.002399 -0.004812 0.011787 -0.059893 7 8 9 10 11 12 1 C -0.043086 -0.039364 -0.042707 -0.006762 0.000754 -0.001237 2 C 0.009735 0.001202 0.275229 -0.058946 0.009007 -0.009332 3 C -0.002469 -0.000614 -0.051163 0.011483 -0.000657 0.000342 4 C -0.008559 0.007603 -0.074434 0.006709 0.000522 -0.000712 5 C -0.039354 -0.031441 0.357299 -0.064953 -0.009693 0.010984 6 C 0.403216 0.403941 -0.096309 0.007237 -0.002148 -0.000222 7 H 0.551285 -0.025143 0.010705 0.000015 -0.000112 0.000049 8 H -0.025143 0.533796 -0.002716 -0.006122 0.001163 0.000049 9 C 0.010705 -0.002716 5.269038 0.316806 -0.039824 -0.032444 10 C 0.000015 -0.006122 0.316806 5.157454 0.403208 0.401083 11 H -0.000112 0.001163 -0.039824 0.403208 0.562953 -0.032806 12 H 0.000049 0.000049 -0.032444 0.401083 -0.032806 0.556684 13 H 0.000380 -0.000138 -0.035943 0.398190 -0.024629 -0.029883 14 C -0.000201 -0.000382 0.307259 -0.095971 -0.011728 -0.009320 15 H -0.000004 -0.000009 -0.033854 -0.007398 0.002969 -0.000830 16 H -0.000033 -0.000017 -0.042846 0.009016 0.000004 0.000127 17 H 0.000031 0.000015 -0.036035 -0.009660 -0.000377 0.002614 18 H -0.000971 -0.005990 -0.045049 -0.002422 0.002469 -0.000312 19 H 0.003545 0.000410 0.010473 -0.000288 -0.000005 0.000029 20 H 0.000227 -0.000370 -0.002903 -0.000193 -0.000031 0.000016 21 H -0.000030 0.000064 0.012532 -0.000300 0.000032 -0.000005 22 H 0.000106 0.000090 -0.003938 -0.000195 0.000022 -0.000017 23 C -0.000511 -0.000844 -0.071802 -0.003983 -0.000403 0.001371 24 H -0.000037 -0.000025 -0.008678 0.002066 0.000061 -0.000441 25 H 0.000021 0.000036 -0.010893 -0.000944 -0.000100 0.000226 26 H -0.000036 -0.000002 0.010536 -0.000114 0.000041 -0.000136 27 O 0.004075 0.001239 -0.005777 -0.017686 0.000772 -0.001441 28 H 0.000524 0.002468 0.000473 0.000307 -0.000060 0.000053 29 H -0.008360 0.005286 0.012790 -0.000333 0.000121 -0.000110 13 14 15 16 17 18 1 C -0.001406 0.005390 -0.000546 -0.000032 0.000358 0.004574 2 C -0.011041 -0.052066 0.009814 -0.006799 -0.008588 0.021668 3 C 0.000917 -0.011036 0.000473 0.000902 -0.001167 0.004522 4 C -0.000703 -0.005504 -0.000813 0.001889 0.000164 -0.028280 5 C -0.004196 -0.059667 -0.009263 -0.008504 0.010329 0.382049 6 C -0.005490 0.009872 0.000260 -0.000010 -0.000810 -0.026221 7 H 0.000380 -0.000201 -0.000004 -0.000033 0.000031 -0.000971 8 H -0.000138 -0.000382 -0.000009 -0.000017 0.000015 -0.005990 9 C -0.035943 0.307259 -0.033854 -0.042846 -0.036035 -0.045049 10 C 0.398190 -0.095971 -0.007398 0.009016 -0.009660 -0.002422 11 H -0.024629 -0.011728 0.002969 0.000004 -0.000377 0.002469 12 H -0.029883 -0.009320 -0.000830 0.000127 0.002614 -0.000312 13 H 0.532923 0.007022 0.000224 -0.000423 0.000133 -0.000904 14 C 0.007022 5.146892 0.400529 0.417619 0.403626 -0.002221 15 H 0.000224 0.400529 0.547019 -0.029930 -0.028850 0.002460 16 H -0.000423 0.417619 -0.029930 0.562646 -0.033668 0.000067 17 H 0.000133 0.403626 -0.028850 -0.033668 0.551469 -0.000354 18 H -0.000904 -0.002221 0.002460 0.000067 -0.000354 0.563554 19 H 0.000001 0.000129 -0.000056 0.000147 0.000043 -0.000231 20 H 0.000004 -0.002163 0.000450 -0.002911 0.000147 -0.005231 21 H 0.000017 0.000161 0.000044 0.000310 -0.000083 -0.000210 22 H 0.000053 -0.002957 0.000186 -0.003773 0.000525 -0.000432 23 C -0.003314 -0.001064 -0.000187 -0.000317 0.000213 -0.000076 24 H 0.000046 -0.001045 -0.000056 0.000018 0.000295 -0.000007 25 H -0.000045 0.001057 -0.000021 0.000138 -0.000352 -0.000006 26 H -0.000108 -0.000173 0.000039 -0.000054 -0.000158 0.000034 27 O 0.031065 -0.000433 0.000009 -0.000007 0.000004 -0.000324 28 H -0.001333 0.000063 -0.000003 -0.000001 0.000002 0.000005 29 H 0.001748 -0.000693 0.000034 -0.000035 -0.000006 -0.000275 19 20 21 22 23 24 1 C 0.000020 -0.002028 -0.011768 0.012018 -0.059892 -0.010760 2 C 0.003027 0.006013 -0.049660 -0.048583 0.288503 -0.031517 3 C -0.040377 -0.041549 0.417885 0.422280 -0.070185 0.010342 4 C 0.418954 0.419808 -0.040451 -0.041465 0.008499 -0.000730 5 C -0.049182 -0.042931 0.007738 0.010056 0.007490 0.000314 6 C -0.009163 0.009076 -0.002239 -0.002678 0.013621 0.000924 7 H 0.003545 0.000227 -0.000030 0.000106 -0.000511 -0.000037 8 H 0.000410 -0.000370 0.000064 0.000090 -0.000844 -0.000025 9 C 0.010473 -0.002903 0.012532 -0.003938 -0.071802 -0.008678 10 C -0.000288 -0.000193 -0.000300 -0.000195 -0.003983 0.002066 11 H -0.000005 -0.000031 0.000032 0.000022 -0.000403 0.000061 12 H 0.000029 0.000016 -0.000005 -0.000017 0.001371 -0.000441 13 H 0.000001 0.000004 0.000017 0.000053 -0.003314 0.000046 14 C 0.000129 -0.002163 0.000161 -0.002957 -0.001064 -0.001045 15 H -0.000056 0.000450 0.000044 0.000186 -0.000187 -0.000056 16 H 0.000147 -0.002911 0.000310 -0.003773 -0.000317 0.000018 17 H 0.000043 0.000147 -0.000083 0.000525 0.000213 0.000295 18 H -0.000231 -0.005231 -0.000210 -0.000432 -0.000076 -0.000007 19 H 0.556687 -0.028999 -0.009363 0.004572 -0.000326 0.000029 20 H -0.028999 0.556573 0.004279 -0.013376 -0.000413 0.000027 21 H -0.009363 0.004279 0.547478 -0.028742 -0.002950 -0.000343 22 H 0.004572 -0.013376 -0.028742 0.547437 -0.009823 0.000021 23 C -0.000326 -0.000413 -0.002950 -0.009823 5.068167 0.404189 24 H 0.000029 0.000027 -0.000343 0.000021 0.404189 0.530536 25 H 0.000001 -0.000109 -0.000220 0.003174 0.409720 -0.032587 26 H -0.000033 0.000001 0.002125 -0.000401 0.402556 -0.025841 27 O -0.000008 0.000025 0.000030 -0.000192 0.002605 0.009147 28 H -0.000004 -0.000008 -0.000079 0.000044 -0.000216 -0.000967 29 H 0.000192 0.000056 0.006954 0.000690 -0.007331 0.000430 25 26 27 28 29 1 C 0.011889 -0.008063 0.323051 -0.037845 0.464347 2 C -0.039286 -0.032317 -0.059814 0.014722 -0.087803 3 C -0.011489 -0.007795 0.003216 -0.001219 0.002399 4 C 0.000440 0.000023 -0.000691 0.000235 -0.004812 5 C 0.000209 -0.000999 0.011801 -0.000968 0.011787 6 C -0.000432 0.000105 -0.076463 -0.000874 -0.059893 7 H 0.000021 -0.000036 0.004075 0.000524 -0.008360 8 H 0.000036 -0.000002 0.001239 0.002468 0.005286 9 C -0.010893 0.010536 -0.005777 0.000473 0.012790 10 C -0.000944 -0.000114 -0.017686 0.000307 -0.000333 11 H -0.000100 0.000041 0.000772 -0.000060 0.000121 12 H 0.000226 -0.000136 -0.001441 0.000053 -0.000110 13 H -0.000045 -0.000108 0.031065 -0.001333 0.001748 14 C 0.001057 -0.000173 -0.000433 0.000063 -0.000693 15 H -0.000021 0.000039 0.000009 -0.000003 0.000034 16 H 0.000138 -0.000054 -0.000007 -0.000001 -0.000035 17 H -0.000352 -0.000158 0.000004 0.000002 -0.000006 18 H -0.000006 0.000034 -0.000324 0.000005 -0.000275 19 H 0.000001 -0.000033 -0.000008 -0.000004 0.000192 20 H -0.000109 0.000001 0.000025 -0.000008 0.000056 21 H -0.000220 0.002125 0.000030 -0.000079 0.006954 22 H 0.003174 -0.000401 -0.000192 0.000044 0.000690 23 C 0.409720 0.402556 0.002605 -0.000216 -0.007331 24 H -0.032587 -0.025841 0.009147 -0.000967 0.000430 25 H 0.565815 -0.029206 0.000467 0.000046 -0.000368 26 H -0.029206 0.546664 0.000838 -0.000121 0.001457 27 O 0.000467 0.000838 7.880354 0.315070 -0.036913 28 H 0.000046 -0.000121 0.315070 0.464521 -0.009048 29 H -0.000368 0.001457 -0.036913 -0.009048 0.553663 Mulliken charges: 1 1 C -0.059607 2 C 0.073206 3 C -0.377462 4 C -0.321690 5 C -0.107625 6 C -0.352309 7 H 0.144990 8 H 0.155816 9 C 0.054174 10 C -0.437304 11 H 0.138474 12 H 0.145622 13 H 0.146835 14 C -0.442995 15 H 0.147309 16 H 0.136475 17 H 0.150138 18 H 0.138110 19 H 0.139773 20 H 0.146514 21 H 0.146794 22 H 0.155296 23 C -0.373300 24 H 0.154586 25 H 0.132819 26 H 0.141139 27 O -0.384019 28 H 0.254215 29 H 0.154026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094419 2 C 0.073206 3 C -0.075372 4 C -0.035402 5 C 0.030485 6 C -0.051504 9 C 0.054174 10 C -0.006373 14 C -0.009074 23 C 0.055244 27 O -0.129804 Electronic spatial extent (au): = 1509.6614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1361 Y= -1.4160 Z= -0.1785 Tot= 1.4337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1767 YY= -70.5832 ZZ= -70.7042 XY= -4.0987 XZ= -1.1646 YZ= 0.3740 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6447 YY= -0.7618 ZZ= -0.8828 XY= -4.0987 XZ= -1.1646 YZ= 0.3740 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.7967 YYY= -1.3175 ZZZ= -2.2301 XYY= 6.2759 XXY= -11.7692 XXZ= -5.9858 XZZ= 4.1424 YZZ= -1.2418 YYZ= 1.0272 XYZ= 0.2295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.1675 YYYY= -673.1638 ZZZZ= -590.2178 XXXY= -29.8868 XXXZ= -26.0076 YYYX= -1.4696 YYYZ= 1.1060 ZZZX= 2.8389 ZZZY= -0.1691 XXYY= -249.5956 XXZZ= -223.6686 YYZZ= -217.5473 XXYZ= 3.4299 YYXZ= -0.3551 ZZXY= -4.3766 N-N= 7.210882033899D+02 E-N=-2.527020163231D+03 KE= 4.642235636244D+02 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C10H18O1\ZDANOVSKAIA\26-May-20 16\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\3. Isoborneol NMR (C10H1 8O)\\0,1\C\C,1,1.5435156\C,2,1.543567,1,104.38747\C,3,1.5523785,2,104. 01306,1,-71.572302,0\C,4,1.5385435,3,102.63127,2,-0.3351001,0\C,5,1.53 70897,4,106.66307,3,72.070495,0\H,6,1.0901669,5,111.94114,4,51.49684,0 \H,6,1.0896359,5,111.76687,4,172.70784,0\C,2,1.5597371,1,103.09372,6,- 31.968792,0\C,9,1.5286407,2,114.89481,1,-65.678471,0\H,10,1.0923762,9, 109.60838,2,171.28421,0\H,10,1.0917614,9,109.86441,2,-70.887006,0\H,10 ,1.0844929,9,113.64181,2,49.219147,0\C,9,1.5292089,2,113.62382,1,170.8 722,0\H,14,1.0918329,9,109.73353,2,-174.7989,0\H,14,1.0871778,9,113.99 577,2,-53.938532,0\H,14,1.0915065,9,110.12216,2,67.329194,0\H,5,1.0896 84,4,114.3253,3,-160.93162,0\H,4,1.0895577,3,112.54969,2,119.48397,0\H ,4,1.0887032,3,111.51579,2,-120.06471,0\H,3,1.0904321,2,111.22051,1,50 .121236,0\H,3,1.0893464,2,110.30408,1,168.61101,0\C,2,1.5119586,1,114. 0043,6,-160.66944,0\H,23,1.0891432,2,111.09211,1,60.464909,0\H,23,1.09 15499,2,110.72792,1,-178.3241,0\H,23,1.0919843,2,110.53302,1,-58.87100 7,0\O,1,1.4211339,2,110.67503,3,-164.36659,0\H,27,0.9598811,1,108.3901 8,2,177.4809,0\H,1,1.0946121,2,109.21174,3,-45.155811,0\\Version=EM64L -G09RevD.01\State=1-A\HF=-467.0828604\RMSD=6.544e-09\Dipole=0.4067566, -0.1050494,-0.3763742\Quadrupole=-2.2797943,-1.2603846,3.540179,0.9890 98,-0.219973,-0.7417466\PG=C01 [X(C10H18O1)]\\@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 3 hours 41 minutes 30.9 seconds. File lengths (MBytes): RWF= 199 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 06:37:28 2016.