Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153704/Gau-3894.inp" -scrdir="/scratch/webmo-13362/153704/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3895. 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 15-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------- C7H12 cyclohexene ----------------- 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 H 5 B9 6 A8 1 D7 0 H 4 B10 5 A9 6 D8 0 C 3 B11 4 A10 5 D9 0 H 12 B12 3 A11 4 D10 0 H 12 B13 3 A12 4 D11 0 H 12 B14 3 A13 4 D12 0 H 2 B15 1 A14 6 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.536 B2 1.51616 B3 1.34022 B4 1.50954 B5 1.53318 B6 1.09696 B7 1.0991 B8 1.1023 B9 1.09913 B10 1.09056 B11 1.50721 B12 1.09954 B13 1.0993 B14 1.0949 B15 1.10239 B16 1.09989 B17 1.09914 B18 1.09702 A1 113.05531 A2 121.63161 A3 124.55481 A4 110.85088 A5 110.77201 A6 109.07489 A7 109.8466 A8 110.11139 A9 116.56082 A10 122.21463 A11 111.14157 A12 111.27226 A13 111.83941 A14 109.95037 A15 109.97223 A16 109.2369 A17 110.0819 D1 14.54089 D2 1.1782 D3 -44.84023 D4 -177.04132 D5 -59.79697 D6 77.98917 D7 -166.46796 D8 -165.75506 D9 -178.41415 D10 122.13953 D11 -119.55044 D12 1.43007 D13 77.22196 D14 -167.402 D15 75.37688 D16 -167.78107 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 1.535998 3 6 0 1.395063 0.000000 2.129757 4 6 0 2.474373 0.286500 1.388685 5 6 0 2.434712 0.657944 -0.073902 6 6 0 1.015946 1.010296 -0.545717 7 1 0 0.977891 1.047113 -1.641395 8 1 0 0.752821 2.014707 -0.185227 9 1 0 2.833277 -0.174951 -0.675987 10 1 0 3.114868 1.501315 -0.258865 11 1 0 3.458411 0.257253 1.857869 12 6 0 1.492590 -0.330885 3.596956 13 1 0 0.887715 0.361025 4.200592 14 1 0 1.108225 -1.339622 3.804712 15 1 0 2.524864 -0.279558 3.958332 16 1 0 -0.550073 0.878178 1.912139 17 1 0 -0.556366 -0.871246 1.911680 18 1 0 0.261995 -1.004152 -0.362139 19 1 0 -1.006979 0.218065 -0.376675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535998 0.000000 3 C 2.545990 1.516163 0.000000 4 C 2.851850 2.495256 1.340216 0.000000 5 C 2.523128 2.992072 2.523861 1.509539 0.000000 6 C 1.533184 2.527129 2.884890 2.528399 1.536118 7 H 2.178737 3.485476 3.935997 3.464012 2.175044 8 H 2.158724 2.754705 3.135390 2.903040 2.163783 9 H 2.918051 3.598742 3.157731 2.145838 1.102303 10 H 3.467472 3.895880 3.304117 2.144862 1.099135 11 H 3.934268 3.482871 2.097024 1.090560 2.222668 12 C 3.908376 2.566098 1.507205 2.494297 3.916705 13 H 4.308521 2.831685 2.162429 3.229529 4.555510 14 H 4.183131 2.858289 2.163871 3.216802 4.559988 15 H 4.703348 3.510098 2.167553 2.631740 4.140767 16 H 2.174869 1.102388 2.145253 3.125917 3.591909 17 H 2.173277 1.099886 2.148186 3.286225 3.902244 18 H 1.099140 2.163305 2.915769 3.102545 2.750699 19 H 1.097015 2.172527 3.478442 3.903971 3.482873 6 7 8 9 10 6 C 0.000000 7 H 1.096957 0.000000 8 H 1.099103 1.762759 0.000000 9 H 2.173585 2.422377 3.060023 0.000000 10 H 2.174593 2.585413 2.418318 1.750186 0.000000 11 H 3.508551 4.361389 3.818783 2.645377 2.479168 12 C 4.380375 5.440966 4.511537 4.481048 4.566847 13 H 4.792228 5.882828 4.689165 5.277642 5.113437 14 H 4.945388 5.947569 5.224696 4.940539 5.348850 15 H 4.922094 5.959037 5.056962 4.645748 4.615665 16 H 2.917349 3.871798 2.718120 4.387999 4.305038 17 H 3.471479 4.319536 3.799962 4.320941 4.880397 18 H 2.158737 2.521249 3.063612 2.719847 3.798278 19 H 2.179090 2.495305 2.522196 3.871900 4.318592 11 12 13 14 15 11 H 0.000000 12 C 2.689755 0.000000 13 H 3.479598 1.099541 0.000000 14 H 3.444356 1.099295 1.759985 0.000000 15 H 2.360428 1.094904 1.774625 1.776006 0.000000 16 H 4.056654 2.910826 2.751672 3.354165 3.870722 17 H 4.170713 2.707465 2.973715 2.563944 3.746045 18 H 4.091046 4.200248 4.803515 4.265125 4.930728 19 H 4.993439 4.726408 4.955974 4.938064 5.613717 16 17 18 19 16 H 0.000000 17 H 1.749435 0.000000 18 H 3.061856 2.420255 0.000000 19 H 2.425527 2.574144 1.761908 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 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 -1.156391 -1.215113 -0.309884 2 6 0 0.327584 -1.268334 0.082895 3 6 0 1.011186 0.082739 0.005167 4 6 0 0.309881 1.220931 -0.089008 5 6 0 -1.197568 1.299152 -0.102634 6 6 0 -1.851804 -0.016333 0.345844 7 1 0 -2.922419 -0.009190 0.106997 8 1 0 -1.771068 -0.107608 1.438171 9 1 0 -1.543187 1.562688 -1.115634 10 1 0 -1.529894 2.125376 0.541579 11 1 0 0.847918 2.166956 -0.158818 12 6 0 2.517684 0.068519 0.049089 13 1 0 2.883185 -0.423174 0.962127 14 1 0 2.935979 -0.497292 -0.795504 15 1 0 2.935568 1.080138 0.020531 16 1 0 0.431844 -1.664895 1.106188 17 1 0 0.860776 -1.984448 -0.559473 18 1 0 -1.238873 -1.124846 -1.402201 19 1 0 -1.653257 -2.153075 -0.032766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4700529 2.2449599 1.6054595 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5680835452 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=36327754. 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(RB3LYP) = -273.967994358 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0103 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18003 -10.17839 -10.17776 -10.17565 -10.17509 Alpha occ. eigenvalues -- -10.17411 -10.16859 -0.82705 -0.75739 -0.73187 Alpha occ. eigenvalues -- -0.67173 -0.61098 -0.58060 -0.49860 -0.46802 Alpha occ. eigenvalues -- -0.43892 -0.42207 -0.42079 -0.40136 -0.38512 Alpha occ. eigenvalues -- -0.36666 -0.36376 -0.35489 -0.32126 -0.30907 Alpha occ. eigenvalues -- -0.29697 -0.22437 Alpha virt. eigenvalues -- 0.03652 0.09247 0.11780 0.13156 0.13457 Alpha virt. eigenvalues -- 0.15651 0.17048 0.17225 0.17915 0.18664 Alpha virt. eigenvalues -- 0.18785 0.19834 0.20736 0.21791 0.25193 Alpha virt. eigenvalues -- 0.26702 0.27540 0.28070 0.34736 0.44720 Alpha virt. eigenvalues -- 0.51200 0.52959 0.53252 0.55146 0.56482 Alpha virt. eigenvalues -- 0.57351 0.58913 0.62210 0.64034 0.65796 Alpha virt. eigenvalues -- 0.67839 0.70669 0.72065 0.73712 0.75350 Alpha virt. eigenvalues -- 0.78665 0.79531 0.82547 0.84977 0.85482 Alpha virt. eigenvalues -- 0.86555 0.88364 0.90141 0.91026 0.91949 Alpha virt. eigenvalues -- 0.93499 0.94759 0.95142 0.96066 0.96872 Alpha virt. eigenvalues -- 0.98017 1.02901 1.11146 1.17512 1.18560 Alpha virt. eigenvalues -- 1.26974 1.38772 1.43033 1.45250 1.48773 Alpha virt. eigenvalues -- 1.50386 1.63635 1.64351 1.69297 1.75700 Alpha virt. eigenvalues -- 1.82482 1.83863 1.86685 1.89858 1.91788 Alpha virt. eigenvalues -- 1.93871 1.95319 1.96702 1.98309 2.00932 Alpha virt. eigenvalues -- 2.12719 2.14915 2.16226 2.19432 2.23671 Alpha virt. eigenvalues -- 2.27065 2.33803 2.35540 2.38440 2.40111 Alpha virt. eigenvalues -- 2.41249 2.46011 2.50174 2.57377 2.57795 Alpha virt. eigenvalues -- 2.67827 2.70292 2.72458 2.94528 3.05887 Alpha virt. eigenvalues -- 4.11692 4.19708 4.20931 4.31696 4.44418 Alpha virt. eigenvalues -- 4.49041 4.61580 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18003 -10.17839 -10.17776 -10.17565 -10.17509 1 1 C 1S 0.00155 0.03732 0.00021 0.97289 -0.19569 2 2S 0.00005 0.00164 -0.00032 0.04923 -0.01007 3 2PX -0.00008 -0.00001 0.00000 0.00009 0.00002 4 2PY -0.00005 -0.00003 -0.00019 0.00014 -0.00002 5 2PZ 0.00002 -0.00004 0.00001 0.00000 -0.00005 6 3S -0.00061 0.00404 0.00110 -0.01922 0.00840 7 3PX 0.00012 0.00228 0.00032 -0.00143 -0.00107 8 3PY -0.00003 -0.00009 0.00089 -0.00102 0.00192 9 3PZ -0.00021 0.00044 -0.00012 -0.00056 0.00093 10 4XX -0.00002 -0.00071 -0.00011 -0.00881 0.00157 11 4YY 0.00001 -0.00052 -0.00004 -0.00871 0.00151 12 4ZZ -0.00002 -0.00045 -0.00011 -0.00867 0.00161 13 4XY 0.00002 0.00004 0.00002 0.00008 0.00010 14 4XZ 0.00001 -0.00009 -0.00002 -0.00001 0.00007 15 4YZ -0.00003 -0.00001 -0.00001 -0.00011 -0.00010 16 2 C 1S 0.07139 0.98980 0.00077 -0.03689 0.00723 17 2S 0.00348 0.05030 0.00013 -0.00227 0.00011 18 2PX -0.00007 0.00000 0.00002 0.00012 0.00011 19 2PY -0.00024 0.00005 0.00001 0.00001 -0.00007 20 2PZ 0.00007 0.00004 0.00003 0.00003 -0.00010 21 3S 0.00191 -0.02197 -0.00034 0.00659 -0.00019 22 3PX 0.00024 0.00029 0.00040 -0.00250 0.00010 23 3PY 0.00165 -0.00226 -0.00019 0.00039 0.00022 24 3PZ -0.00037 0.00022 0.00000 -0.00060 0.00064 25 4XX -0.00087 -0.00890 0.00000 -0.00005 -0.00003 26 4YY -0.00103 -0.00892 -0.00001 0.00017 -0.00012 27 4ZZ -0.00069 -0.00875 0.00001 0.00017 -0.00016 28 4XY -0.00020 -0.00002 0.00006 -0.00003 -0.00004 29 4XZ 0.00001 -0.00006 -0.00001 -0.00008 0.00002 30 4YZ 0.00002 0.00004 0.00002 -0.00002 0.00004 31 3 C 1S 0.98939 -0.07149 -0.00193 0.00121 0.00012 32 2S 0.04920 -0.00381 -0.00014 0.00003 -0.00004 33 2PX 0.00006 0.00014 0.00004 0.00012 0.00008 34 2PY -0.00006 0.00019 -0.00007 0.00005 0.00000 35 2PZ 0.00002 0.00001 0.00001 0.00003 -0.00007 36 3S -0.01659 0.00603 -0.00051 -0.00120 0.00063 37 3PX 0.00094 -0.00302 0.00041 -0.00062 -0.00069 38 3PY -0.00117 -0.00372 0.00032 0.00039 0.00062 39 3PZ 0.00010 0.00011 -0.00002 -0.00016 0.00006 40 4XX -0.00912 0.00049 0.00001 0.00000 -0.00007 41 4YY -0.00901 0.00027 0.00010 0.00002 0.00002 42 4ZZ -0.00933 0.00051 -0.00002 -0.00004 -0.00005 43 4XY -0.00018 -0.00007 0.00002 0.00000 -0.00004 44 4XZ 0.00001 0.00000 0.00000 0.00004 -0.00001 45 4YZ -0.00004 0.00002 -0.00002 -0.00001 0.00001 46 4 C 1S 0.03590 -0.00319 0.01307 -0.00028 -0.00078 47 2S 0.00113 -0.00024 0.00033 -0.00008 -0.00008 48 2PX -0.00017 -0.00004 0.00018 0.00008 0.00008 49 2PY 0.00034 0.00004 0.00002 0.00008 0.00001 50 2PZ -0.00003 -0.00001 -0.00001 0.00005 -0.00004 51 3S 0.00611 -0.00013 0.00571 -0.00037 -0.00140 52 3PX 0.00109 0.00131 -0.00343 0.00002 -0.00019 53 3PY -0.00270 0.00037 -0.00049 0.00000 0.00058 54 3PZ 0.00022 0.00002 0.00006 0.00000 -0.00001 55 4XX -0.00060 0.00015 -0.00054 -0.00001 0.00004 56 4YY -0.00063 0.00007 -0.00024 -0.00002 0.00003 57 4ZZ -0.00051 -0.00002 -0.00031 -0.00006 -0.00001 58 4XY 0.00004 -0.00004 0.00007 -0.00003 0.00005 59 4XZ -0.00001 0.00002 -0.00001 -0.00001 -0.00003 60 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00006 61 5 C 1S 0.00141 -0.00084 0.99221 -0.00802 -0.03830 62 2S 0.00011 0.00003 0.05029 -0.00078 -0.00220 63 2PX -0.00008 0.00003 0.00006 0.00002 0.00005 64 2PY 0.00000 0.00001 -0.00005 0.00014 0.00002 65 2PZ 0.00000 -0.00003 -0.00004 0.00008 -0.00006 66 3S -0.00095 0.00015 -0.02093 0.00222 0.00596 67 3PX -0.00002 0.00022 -0.00137 -0.00022 -0.00091 68 3PY 0.00062 0.00045 0.00139 -0.00107 -0.00220 69 3PZ -0.00012 -0.00002 -0.00015 -0.00042 0.00089 70 4XX 0.00002 0.00005 -0.00897 -0.00008 0.00015 71 4YY 0.00001 -0.00003 -0.00893 -0.00001 0.00004 72 4ZZ -0.00002 0.00003 -0.00879 -0.00008 0.00022 73 4XY 0.00000 0.00004 0.00000 -0.00005 -0.00014 74 4XZ 0.00000 -0.00001 0.00001 -0.00002 0.00008 75 4YZ 0.00001 0.00002 0.00008 0.00003 0.00007 76 6 C 1S -0.00029 0.00003 0.03889 0.19547 0.97286 77 2S -0.00014 -0.00032 0.00171 0.00972 0.04926 78 2PX -0.00002 -0.00017 -0.00004 0.00006 0.00015 79 2PY 0.00001 0.00009 -0.00001 0.00002 -0.00001 80 2PZ -0.00001 -0.00001 0.00004 0.00004 -0.00003 81 3S 0.00098 0.00105 0.00396 0.00038 -0.02086 82 3PX 0.00026 0.00092 0.00099 0.00052 -0.00179 83 3PY 0.00014 -0.00013 0.00207 -0.00203 0.00006 84 3PZ -0.00013 0.00011 -0.00051 -0.00059 0.00093 85 4XX -0.00003 -0.00004 -0.00054 -0.00188 -0.00861 86 4YY 0.00001 -0.00011 -0.00071 -0.00206 -0.00874 87 4ZZ -0.00003 -0.00011 -0.00047 -0.00187 -0.00863 88 4XY 0.00001 -0.00002 -0.00007 0.00007 -0.00003 89 4XZ -0.00001 0.00002 0.00006 0.00009 0.00007 90 4YZ -0.00001 0.00001 0.00008 -0.00011 0.00001 91 7 H 1S -0.00002 0.00000 -0.00013 -0.00014 0.00005 92 2S 0.00000 0.00057 -0.00001 0.00031 0.00254 93 8 H 1S -0.00006 -0.00014 -0.00021 -0.00014 0.00016 94 2S -0.00001 -0.00018 0.00017 0.00056 0.00287 95 9 H 1S 0.00003 0.00003 0.00012 -0.00012 -0.00020 96 2S 0.00000 -0.00002 0.00291 -0.00053 0.00007 97 10 H 1S 0.00002 -0.00001 0.00007 -0.00005 -0.00016 98 2S 0.00002 -0.00012 0.00263 0.00044 -0.00036 99 11 H 1S -0.00007 -0.00008 -0.00008 0.00001 -0.00001 100 2S 0.00019 -0.00026 0.00032 0.00010 0.00012 101 12 C 1S 0.02074 -0.00298 -0.00020 -0.00047 -0.00035 102 2S 0.00092 -0.00042 -0.00009 -0.00018 -0.00007 103 2PX 0.00028 0.00000 0.00003 -0.00002 -0.00002 104 2PY -0.00006 0.00011 -0.00002 0.00003 -0.00001 105 2PZ 0.00001 0.00000 0.00001 -0.00002 0.00003 106 3S 0.00261 0.00162 0.00017 0.00115 0.00047 107 3PX -0.00152 -0.00043 -0.00021 -0.00055 -0.00018 108 3PY 0.00063 0.00006 0.00013 -0.00032 -0.00010 109 3PZ -0.00005 -0.00004 -0.00004 0.00012 -0.00017 110 4XX -0.00071 0.00003 0.00000 0.00001 0.00002 111 4YY -0.00030 0.00000 -0.00001 -0.00006 -0.00001 112 4ZZ -0.00024 -0.00009 -0.00006 -0.00003 -0.00001 113 4XY -0.00004 -0.00006 -0.00001 0.00002 0.00002 114 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 116 13 H 1S -0.00014 -0.00005 0.00001 -0.00010 0.00000 117 2S 0.00041 -0.00021 0.00003 -0.00007 0.00005 118 14 H 1S -0.00014 -0.00004 0.00000 -0.00004 -0.00002 119 2S 0.00045 -0.00032 0.00001 -0.00005 -0.00012 120 15 H 1S -0.00010 -0.00005 -0.00006 -0.00001 0.00000 121 2S -0.00034 0.00005 0.00010 0.00010 0.00000 122 16 H 1S -0.00016 0.00015 0.00004 -0.00023 -0.00002 123 2S 0.00075 0.00291 -0.00001 -0.00012 -0.00049 124 17 H 1S -0.00010 0.00010 0.00000 -0.00016 0.00001 125 2S 0.00035 0.00267 -0.00010 -0.00021 0.00051 126 18 H 1S -0.00005 -0.00021 -0.00014 0.00010 -0.00018 127 2S 0.00004 0.00016 -0.00017 0.00288 -0.00058 128 19 H 1S 0.00003 -0.00013 0.00000 -0.00001 -0.00015 129 2S 0.00025 -0.00005 0.00056 0.00244 -0.00070 6 7 8 9 10 O O O O O Eigenvalues -- -10.17411 -10.16859 -0.82705 -0.75739 -0.73187 1 1 C 1S 0.00041 0.00015 -0.08223 0.07005 -0.10251 2 2S -0.00012 -0.00009 0.15313 -0.13361 0.19662 3 2PX 0.00000 0.00000 0.02182 0.03535 0.04471 4 2PY -0.00001 -0.00001 0.02930 -0.03372 -0.02443 5 2PZ -0.00002 0.00001 0.01663 -0.01362 0.00820 6 3S 0.00082 0.00092 0.11554 -0.10934 0.16977 7 3PX 0.00039 0.00019 0.00389 0.00856 0.00909 8 3PY 0.00008 0.00013 0.00636 -0.00600 -0.00913 9 3PZ 0.00014 0.00008 0.00074 -0.00110 0.00008 10 4XX 0.00000 0.00001 0.00156 0.00437 0.00321 11 4YY -0.00004 -0.00003 0.00047 -0.00339 -0.00419 12 4ZZ -0.00006 -0.00003 -0.00187 0.00005 -0.00094 13 4XY 0.00001 -0.00002 -0.00026 0.00235 0.00176 14 4XZ 0.00001 0.00001 0.00071 0.00223 0.00232 15 4YZ 0.00001 0.00001 0.00146 -0.00212 -0.00193 16 2 C 1S 0.00136 0.00058 -0.09015 -0.02451 -0.11166 17 2S -0.00016 0.00003 0.16845 0.04690 0.21533 18 2PX -0.00013 -0.00001 -0.01213 0.06544 -0.03508 19 2PY 0.00001 -0.00007 0.03883 0.03089 -0.02035 20 2PZ -0.00003 0.00000 -0.00663 0.00380 -0.00850 21 3S 0.00087 -0.00135 0.12865 0.03648 0.18562 22 3PX 0.00081 0.00045 -0.00369 0.01361 -0.00322 23 3PY 0.00030 -0.00054 0.00627 0.00581 -0.00851 24 3PZ 0.00026 0.00013 0.00071 0.00193 -0.00013 25 4XX -0.00010 0.00005 0.00137 -0.00462 0.00290 26 4YY 0.00000 0.00005 0.00219 0.00513 -0.00526 27 4ZZ -0.00012 -0.00002 -0.00299 -0.00067 0.00018 28 4XY 0.00001 0.00003 0.00088 0.00449 -0.00194 29 4XZ -0.00003 -0.00001 0.00073 -0.00187 0.00104 30 4YZ 0.00000 0.00000 -0.00051 -0.00015 0.00044 31 3 C 1S -0.02105 -0.03658 -0.10564 -0.10722 0.01056 32 2S -0.00120 -0.00245 0.20285 0.20976 -0.02150 33 2PX -0.00025 0.00026 -0.03354 0.05089 0.00689 34 2PY -0.00005 -0.00032 0.00794 0.01331 -0.10960 35 2PZ -0.00001 0.00002 -0.00135 0.00083 0.00611 36 3S 0.00405 0.00717 0.12170 0.13199 -0.01695 37 3PX 0.00317 -0.00332 -0.00009 0.01332 0.00479 38 3PY 0.00046 0.00211 -0.00939 -0.01352 -0.01853 39 3PZ 0.00001 -0.00021 0.00088 0.00109 0.00096 40 4XX -0.00021 0.00008 0.00135 0.00278 -0.00012 41 4YY 0.00003 0.00000 0.00262 -0.00125 0.00263 42 4ZZ 0.00007 0.00017 -0.01097 -0.01043 0.00090 43 4XY 0.00001 0.00001 -0.00039 -0.00088 0.00900 44 4XZ -0.00001 0.00000 0.00042 0.00052 -0.00049 45 4YZ 0.00001 0.00002 -0.00102 -0.00081 0.00016 46 4 C 1S -0.00203 0.99206 -0.09146 -0.03567 0.10134 47 2S -0.00023 0.04954 0.17302 0.06860 -0.19598 48 2PX -0.00010 -0.00016 -0.00507 0.08231 0.03724 49 2PY -0.00002 -0.00010 -0.05172 -0.04387 -0.00900 50 2PZ 0.00000 0.00000 0.00442 0.00339 -0.00023 51 3S 0.00007 -0.01708 0.12022 0.06024 -0.14299 52 3PX 0.00015 0.00106 0.00201 0.02125 0.00435 53 3PY -0.00035 0.00299 -0.00516 -0.01091 -0.01233 54 3PZ 0.00004 -0.00025 0.00042 0.00098 0.00025 55 4XX -0.00002 -0.00923 0.00271 -0.00461 -0.00625 56 4YY 0.00012 -0.00914 0.00289 0.00444 0.00193 57 4ZZ -0.00007 -0.00949 -0.00982 -0.00363 0.01005 58 4XY 0.00000 -0.00015 -0.00192 -0.00449 -0.00022 59 4XZ 0.00000 0.00002 0.00017 0.00051 -0.00001 60 4YZ -0.00002 -0.00003 -0.00115 -0.00078 0.00085 61 5 C 1S 0.00013 -0.01342 -0.07944 0.07004 0.11174 62 2S -0.00007 -0.00090 0.14851 -0.13469 -0.21489 63 2PX -0.00001 -0.00022 0.02239 0.03524 -0.03706 64 2PY 0.00000 0.00007 -0.03247 0.03427 -0.01512 65 2PZ 0.00000 -0.00005 0.00624 -0.00970 -0.00107 66 3S 0.00036 0.00463 0.11512 -0.10587 -0.18837 67 3PX 0.00028 0.00196 0.00384 0.01111 -0.00689 68 3PY 0.00004 -0.00119 -0.00516 0.00604 -0.00646 69 3PZ -0.00003 0.00031 -0.00056 -0.00081 0.00224 70 4XX 0.00001 -0.00037 0.00201 0.00490 -0.00259 71 4YY -0.00003 0.00000 0.00114 -0.00416 0.00395 72 4ZZ -0.00004 0.00004 -0.00272 0.00022 0.00102 73 4XY -0.00001 -0.00006 -0.00018 -0.00296 0.00176 74 4XZ 0.00000 0.00001 -0.00015 0.00073 -0.00045 75 4YZ 0.00000 -0.00001 -0.00101 0.00147 -0.00101 76 6 C 1S 0.00043 0.00032 -0.07931 0.10716 0.00767 77 2S -0.00002 -0.00001 0.14772 -0.20370 -0.01431 78 2PX -0.00004 -0.00011 0.03509 -0.01518 0.00156 79 2PY 0.00000 -0.00006 0.00063 -0.00169 -0.08778 80 2PZ 0.00001 -0.00003 -0.01769 0.01693 -0.00384 81 3S 0.00002 -0.00122 0.11203 -0.16960 -0.01297 82 3PX 0.00009 0.00007 0.00702 -0.00200 -0.00040 83 3PY 0.00009 -0.00015 0.00008 0.00026 -0.02009 84 3PZ -0.00003 0.00042 -0.00142 0.00076 -0.00190 85 4XX -0.00001 0.00005 0.00054 0.00075 0.00028 86 4YY -0.00002 0.00000 0.00129 -0.00027 -0.00087 87 4ZZ -0.00003 -0.00001 -0.00166 0.00093 0.00097 88 4XY 0.00001 0.00000 -0.00005 0.00005 -0.00823 89 4XZ 0.00000 0.00002 -0.00173 0.00061 -0.00055 90 4YZ 0.00000 -0.00002 0.00023 -0.00006 0.00556 91 7 H 1S 0.00000 0.00006 0.03502 -0.06199 -0.00526 92 2S 0.00010 0.00038 0.00484 -0.01243 -0.00188 93 8 H 1S 0.00000 -0.00004 0.04011 -0.05942 -0.00306 94 2S 0.00000 -0.00005 0.00436 -0.01031 0.00079 95 9 H 1S -0.00001 -0.00021 0.03788 -0.04084 -0.06698 96 2S -0.00004 0.00052 0.00317 -0.00874 -0.01226 97 10 H 1S -0.00001 -0.00012 0.03588 -0.03990 -0.07111 98 2S 0.00000 0.00026 0.00387 -0.00839 -0.01579 99 11 H 1S -0.00002 -0.00039 0.03758 0.02310 -0.06175 100 2S -0.00002 0.00139 0.00379 0.00653 -0.01285 101 12 C 1S 0.99270 0.00123 -0.04851 -0.10998 0.00494 102 2S 0.05011 -0.00009 0.09079 0.20894 -0.00887 103 2PX -0.00001 -0.00003 -0.03598 -0.04445 0.00209 104 2PY -0.00009 -0.00001 -0.00017 -0.00011 -0.01626 105 2PZ 0.00001 0.00000 -0.00092 -0.00109 0.00091 106 3S -0.01795 0.00096 0.06983 0.18155 -0.01137 107 3PX 0.00131 -0.00037 -0.00515 -0.00641 0.00140 108 3PY 0.00016 -0.00020 0.00133 0.00203 -0.00569 109 3PZ 0.00004 0.00002 -0.00047 -0.00027 0.00046 110 4XX -0.00921 0.00007 0.00452 0.00377 -0.00048 111 4YY -0.00910 0.00000 -0.00102 -0.00065 -0.00025 112 4ZZ -0.00910 -0.00005 -0.00174 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0.00669 72 4ZZ 0.00445 -0.00337 0.00474 -0.00641 0.00196 73 4XY -0.00789 -0.00373 -0.00116 0.00301 0.00397 74 4XZ -0.00042 -0.00758 0.00198 -0.00255 0.00026 75 4YZ 0.00573 0.00597 -0.00262 0.00443 0.00063 76 6 C 1S 0.03397 0.00449 0.00262 -0.00564 -0.01296 77 2S -0.06996 -0.01059 -0.00406 0.01058 0.02766 78 2PX 0.05429 0.04761 -0.00616 -0.01982 0.19238 79 2PY -0.02711 0.10653 0.11045 0.09435 -0.07294 80 2PZ 0.09440 0.18443 -0.06027 -0.02757 -0.01636 81 3S -0.09380 -0.00472 -0.01453 0.02416 0.05900 82 3PX 0.02884 0.01763 -0.00180 -0.00652 0.07868 83 3PY -0.01143 0.04822 0.04528 0.04635 -0.00959 84 3PZ 0.04105 0.08803 -0.02637 -0.01321 -0.02151 85 4XX -0.00707 -0.00593 0.00113 0.00201 -0.00777 86 4YY 0.01118 0.00151 0.00189 -0.00234 0.00122 87 4ZZ 0.00104 0.00688 -0.00373 -0.00063 0.00341 88 4XY -0.00138 0.00311 -0.00067 0.00337 -0.00633 89 4XZ 0.00174 0.00120 -0.00033 -0.00011 -0.00547 90 4YZ 0.00086 0.00157 -0.00530 0.00394 0.00220 91 7 H 1S -0.07655 -0.05795 0.01001 0.02185 -0.10769 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83 3PY -0.41089 -0.11123 -0.00632 -0.01313 -0.14419 84 3PZ 0.03432 -0.10715 -0.02830 -0.00780 -0.07402 85 4XX 0.12598 -0.13702 -0.47781 -0.87890 0.59480 86 4YY -0.14575 0.16930 -0.38767 -0.78338 0.57122 87 4ZZ 0.05493 0.01169 -0.45390 -0.89933 0.58999 88 4XY -0.19085 -0.10113 0.00984 0.03079 0.07562 89 4XZ -0.01620 -0.00329 -0.04083 -0.04749 0.02318 90 4YZ 0.16592 0.05121 0.00628 -0.01035 -0.05783 91 7 H 1S -0.01296 0.02611 0.04928 0.07044 -0.05809 92 2S 0.06092 -0.08014 -0.16770 -0.20385 0.12784 93 8 H 1S 0.00823 -0.02431 0.06941 0.07141 -0.03783 94 2S 0.02058 -0.01817 -0.10920 -0.26832 0.17145 95 9 H 1S 0.02311 -0.00830 0.05842 0.08889 0.03648 96 2S -0.01386 0.04619 -0.16655 -0.29057 -0.22351 97 10 H 1S 0.03708 -0.05949 0.05611 0.08034 0.02046 98 2S -0.03977 0.08214 -0.17189 -0.27342 -0.09565 99 11 H 1S -0.03245 0.28281 0.12292 0.03516 0.11531 100 2S -0.05195 -0.04578 -0.11889 -0.10943 -0.18384 101 12 C 1S 0.00323 0.04124 -0.19512 0.25364 0.06264 102 2S 0.01665 -0.17276 1.21891 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4XZ -0.05707 0.02465 0.08568 -0.01286 15 4YZ 0.03339 -0.06892 -0.05356 -0.03754 16 2 C 1S 0.25923 0.06168 -0.27891 0.21634 17 2S -1.24311 -0.28174 1.31957 -1.19779 18 2PX 0.00197 -0.05454 0.04395 -0.01388 19 2PY 0.01794 -0.04525 -0.06525 0.07352 20 2PZ 0.01241 -0.01300 0.00284 -0.03211 21 3S -1.61223 -0.67052 2.39778 -2.08791 22 3PX -0.15720 0.12333 -0.18310 0.14904 23 3PY -0.11830 0.06768 0.29068 -0.23334 24 3PZ -0.07437 0.05933 0.01149 0.11535 25 4XX 0.92075 0.33790 -1.10209 0.97538 26 4YY 0.90209 0.10009 -1.04702 0.93100 27 4ZZ 0.97190 0.23738 -0.99325 0.75990 28 4XY 0.00659 -0.07551 -0.07754 0.08765 29 4XZ 0.00041 0.05778 -0.02115 0.03090 30 4YZ -0.00645 0.02252 0.00642 0.00293 31 3 C 1S 0.11566 0.21039 0.12616 -0.23533 32 2S -0.75320 -1.21420 -0.78339 1.34548 33 2PX 0.11555 -0.04984 -0.00245 0.08744 34 2PY 0.02432 0.12621 -0.05755 -0.10296 35 2PZ 0.01202 -0.02069 -0.00251 0.00101 36 3S -0.40025 -1.36422 -0.95039 2.11484 37 3PX -0.36083 0.14766 0.09573 -0.47121 38 3PY -0.35782 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1.03760 63 2PX -0.06806 0.06329 -0.02438 -0.05219 64 2PY 0.01131 -0.00446 0.08205 0.03804 65 2PZ 0.00305 -0.01815 -0.01262 -0.02756 66 3S 0.75549 -0.63302 2.70670 1.84059 67 3PX 0.05867 -0.19830 0.09214 0.12159 68 3PY 0.04857 0.07239 -0.36946 -0.21514 69 3PZ -0.05261 0.08799 0.02901 0.10890 70 4XX -0.71142 0.44002 -1.24909 -0.86819 71 4YY -0.55839 0.22446 -1.22783 -0.78439 72 4ZZ -0.61476 0.30374 -1.14412 -0.66491 73 4XY 0.02095 -0.02541 -0.10406 -0.06022 74 4XZ -0.01529 0.03090 0.03144 0.02981 75 4YZ -0.01341 0.02805 0.04320 0.02751 76 6 C 1S -0.15169 0.22284 0.25477 0.18228 77 2S 0.71224 -1.22384 -1.24662 -0.99388 78 2PX -0.03746 0.04801 0.07183 0.02869 79 2PY 0.03910 -0.04157 0.03085 0.00633 80 2PZ 0.00275 -0.03606 -0.02688 -0.04069 81 3S 0.96204 -1.59560 -2.00339 -1.82602 82 3PX 0.16382 -0.11091 -0.27048 -0.11706 83 3PY -0.13994 0.20733 -0.25172 -0.02632 84 3PZ 0.03476 0.05818 0.03113 0.12881 85 4XX -0.53476 0.85349 0.93064 0.72343 86 4YY -0.53532 0.93935 1.05228 0.82603 87 4ZZ 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0.00915 31 3 C 1S 1.99192 32 2S 0.71051 33 2PX 0.72415 34 2PY 0.74964 35 2PZ 0.57113 36 3S 0.45345 37 3PX 0.11343 38 3PY 0.10899 39 3PZ 0.38608 40 4XX 0.00203 41 4YY 0.00124 42 4ZZ -0.02319 43 4XY 0.01279 44 4XZ 0.00504 45 4YZ 0.00706 46 4 C 1S 1.99186 47 2S 0.70393 48 2PX 0.72413 49 2PY 0.75035 50 2PZ 0.58260 51 3S 0.52762 52 3PX 0.19592 53 3PY 0.23025 54 3PZ 0.45549 55 4XX 0.00202 56 4YY 0.00895 57 4ZZ -0.02428 58 4XY 0.01324 59 4XZ 0.00456 60 4YZ 0.00391 61 5 C 1S 1.99212 62 2S 0.68011 63 2PX 0.69713 64 2PY 0.70517 65 2PZ 0.70964 66 3S 0.59216 67 3PX 0.27499 68 3PY 0.28750 69 3PZ 0.32522 70 4XX -0.00169 71 4YY 0.00068 72 4ZZ 0.00509 73 4XY 0.00730 74 4XZ 0.00691 75 4YZ 0.00878 76 6 C 1S 1.99211 77 2S 0.67949 78 2PX 0.70895 79 2PY 0.68735 80 2PZ 0.70730 81 3S 0.59523 82 3PX 0.30312 83 3PY 0.24869 84 3PZ 0.31445 85 4XX 0.00771 86 4YY -0.00462 87 4ZZ 0.00749 88 4XY 0.00662 89 4XZ 0.00264 90 4YZ 0.00583 91 7 H 1S 0.53210 92 2S 0.33919 93 8 H 1S 0.53068 94 2S 0.33533 95 9 H 1S 0.52800 96 2S 0.33180 97 10 H 1S 0.52972 98 2S 0.33328 99 11 H 1S 0.53387 100 2S 0.35731 101 12 C 1S 1.99189 102 2S 0.67772 103 2PX 0.70036 104 2PY 0.72109 105 2PZ 0.71130 106 3S 0.64405 107 3PX 0.31007 108 3PY 0.36855 109 3PZ 0.35861 110 4XX -0.00154 111 4YY 0.00520 112 4ZZ 0.00403 113 4XY 0.00722 114 4XZ 0.00718 115 4YZ 0.00690 116 13 H 1S 0.52414 117 2S 0.32722 118 14 H 1S 0.52462 119 2S 0.32702 120 15 H 1S 0.52687 121 2S 0.32326 122 16 H 1S 0.52784 123 2S 0.33212 124 17 H 1S 0.52942 125 2S 0.33538 126 18 H 1S 0.53067 127 2S 0.33460 128 19 H 1S 0.53209 129 2S 0.33929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002006 0.360559 -0.027887 -0.014117 -0.039372 0.375820 2 C 0.360559 5.110586 0.377370 -0.043089 -0.031616 -0.037559 3 C -0.027887 0.377370 4.610491 0.727362 -0.023948 -0.013849 4 C -0.014117 -0.043089 0.727362 4.943981 0.355983 -0.039861 5 C -0.039372 -0.031616 -0.023948 0.355983 5.047646 0.375164 6 C 0.375820 -0.037559 -0.013849 -0.039861 0.375164 4.996105 7 H -0.034072 0.004727 0.000470 0.004242 -0.032278 0.368293 8 H -0.044106 -0.003409 0.000175 -0.001563 -0.040110 0.377799 9 H -0.005911 0.001211 -0.004069 -0.034050 0.360011 -0.031759 10 H 0.005564 0.000068 0.001554 -0.033468 0.367743 -0.034524 11 H -0.000237 0.007951 -0.036363 0.350670 -0.057467 0.004603 12 C 0.004609 -0.078185 0.366039 -0.039822 0.007657 -0.000062 13 H 0.000162 -0.000980 -0.033690 -0.000948 -0.000116 -0.000041 14 H -0.000194 -0.001303 -0.030184 -0.000606 -0.000240 0.000048 15 H -0.000167 0.004733 -0.027713 -0.004227 -0.000001 0.000017 16 H -0.030426 0.354497 -0.032759 -0.003212 0.001176 -0.005904 17 H -0.034516 0.365903 -0.039606 0.002102 0.000091 0.005436 18 H 0.377754 -0.039680 -0.002801 0.000628 -0.003857 -0.043322 19 H 0.367315 -0.031304 0.003680 0.000535 0.004657 -0.034028 7 8 9 10 11 12 1 C -0.034072 -0.044106 -0.005911 0.005564 -0.000237 0.004609 2 C 0.004727 -0.003409 0.001211 0.000068 0.007951 -0.078185 3 C 0.000470 0.000175 -0.004069 0.001554 -0.036363 0.366039 4 C 0.004242 -0.001563 -0.034050 -0.033468 0.350670 -0.039822 5 C -0.032278 -0.040110 0.360011 0.367743 -0.057467 0.007657 6 C 0.368293 0.377799 -0.031759 -0.034524 0.004603 -0.000062 7 H 0.610656 -0.037246 -0.005292 -0.000941 -0.000143 0.000005 8 H -0.037246 0.609391 0.005669 -0.006123 -0.000033 -0.000095 9 H -0.005292 0.005669 0.610784 -0.041373 0.001530 -0.000213 10 H -0.000941 -0.006123 -0.041373 0.607874 -0.003246 -0.000144 11 H -0.000143 -0.000033 0.001530 -0.003246 0.631621 -0.015896 12 C 0.000005 -0.000095 -0.000213 -0.000144 -0.015896 5.187828 13 H -0.000001 -0.000010 -0.000007 0.000015 0.000134 0.364381 14 H 0.000000 0.000003 0.000029 -0.000003 0.000283 0.359420 15 H 0.000000 0.000000 -0.000001 -0.000010 0.008224 0.361454 16 H -0.000149 0.003261 -0.000066 0.000097 -0.000227 -0.000220 17 H -0.000137 0.000095 0.000106 -0.000006 -0.000168 -0.003972 18 H -0.003694 0.006039 0.003342 0.000064 -0.000067 -0.000026 19 H -0.003154 -0.003729 -0.000149 -0.000142 0.000012 -0.000144 13 14 15 16 17 18 1 C 0.000162 -0.000194 -0.000167 -0.030426 -0.034516 0.377754 2 C -0.000980 -0.001303 0.004733 0.354497 0.365903 -0.039680 3 C -0.033690 -0.030184 -0.027713 -0.032759 -0.039606 -0.002801 4 C -0.000948 -0.000606 -0.004227 -0.003212 0.002102 0.000628 5 C -0.000116 -0.000240 -0.000001 0.001176 0.000091 -0.003857 6 C -0.000041 0.000048 0.000017 -0.005904 0.005436 -0.043322 7 H -0.000001 0.000000 0.000000 -0.000149 -0.000137 -0.003694 8 H -0.000010 0.000003 0.000000 0.003261 0.000095 0.006039 9 H -0.000007 0.000029 -0.000001 -0.000066 0.000106 0.003342 10 H 0.000015 -0.000003 -0.000010 0.000097 -0.000006 0.000064 11 H 0.000134 0.000283 0.008224 -0.000227 -0.000168 -0.000067 12 C 0.364381 0.359420 0.361454 -0.000220 -0.003972 -0.000026 13 H 0.587307 -0.039005 -0.028542 0.003538 -0.000849 0.000003 14 H -0.039005 0.586405 -0.027792 -0.000548 0.005335 0.000005 15 H -0.028542 -0.027792 0.564266 -0.000160 0.000044 -0.000001 16 H 0.003538 -0.000548 -0.000160 0.612464 -0.041768 0.005597 17 H -0.000849 0.005335 0.000044 -0.041768 0.613726 -0.005737 18 H 0.000003 0.000005 -0.000001 0.005597 -0.005737 0.608507 19 H 0.000007 -0.000008 0.000003 -0.005230 -0.001284 -0.037484 19 1 C 0.367315 2 C -0.031304 3 C 0.003680 4 C 0.000535 5 C 0.004657 6 C -0.034028 7 H -0.003154 8 H -0.003729 9 H -0.000149 10 H -0.000142 11 H 0.000012 12 C -0.000144 13 H 0.000007 14 H -0.000008 15 H 0.000003 16 H -0.005230 17 H -0.001284 18 H -0.037484 19 H 0.611822 Mulliken charges: 1 1 C -0.262783 2 C -0.320482 3 C 0.185729 4 C -0.170541 5 C -0.291125 6 C -0.262377 7 H 0.128712 8 H 0.133990 9 H 0.140207 10 H 0.137000 11 H 0.108817 12 C -0.512615 13 H 0.148643 14 H 0.148357 15 H 0.149874 16 H 0.140039 17 H 0.135205 18 H 0.134726 19 H 0.128624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000567 2 C -0.045238 3 C 0.185729 4 C -0.061724 5 C -0.013918 6 C 0.000325 12 C -0.065741 Electronic spatial extent (au): = 827.9470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0448 Y= -0.2088 Z= 0.0243 Tot= 0.2149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9585 YY= -43.8486 ZZ= -45.2631 XY= -0.3641 XZ= 0.0986 YZ= -0.1660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3982 YY= 0.5081 ZZ= -0.9064 XY= -0.3641 XZ= 0.0986 YZ= -0.1660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2341 YYY= 2.0556 ZZZ= 0.3108 XYY= 0.7271 XXY= 0.2976 XXZ= -0.5121 XZZ= -0.6926 YZZ= -1.5718 YYZ= 0.1814 XYZ= 0.2055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.4924 YYYY= -352.5016 ZZZZ= -92.1500 XXXY= 0.8826 XXXZ= 1.1732 YYYX= 3.0532 YYYZ= 0.3156 ZZZX= 1.0420 ZZZY= -0.6890 XXYY= -171.7471 XXZZ= -129.8446 YYZZ= -75.4420 XXYZ= 0.0037 YYXZ= -1.9175 ZZXY= -3.2201 N-N= 3.055680835452D+02 E-N=-1.244179926624D+03 KE= 2.711881576239D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.180032 15.881405 2 O -10.178385 15.885243 3 O -10.177764 15.884841 4 O -10.175648 15.884570 5 O -10.175092 15.886318 6 O -10.174106 15.882173 7 O -10.168594 15.881291 8 O -0.827052 1.360190 9 O -0.757389 1.407714 10 O -0.731869 1.423847 11 O -0.671731 1.424550 12 O -0.610983 1.393595 13 O -0.580600 1.343271 14 O -0.498604 1.109336 15 O -0.468024 0.990860 16 O -0.438921 1.077637 17 O -0.422072 0.977895 18 O -0.420794 1.114406 19 O -0.401359 0.980317 20 O -0.385125 1.223430 21 O -0.366658 1.234669 22 O -0.363759 1.080660 23 O -0.354887 1.252924 24 O -0.321258 1.115540 25 O -0.309070 1.373312 26 O -0.296967 1.377702 27 O -0.224366 1.146383 28 V 0.036522 1.297533 29 V 0.092474 0.913848 30 V 0.117798 0.969164 31 V 0.131564 0.881608 32 V 0.134571 0.906770 33 V 0.156513 1.054361 34 V 0.170485 0.963759 35 V 0.172255 1.145220 36 V 0.179152 1.115657 37 V 0.186642 1.102478 38 V 0.187852 1.073526 39 V 0.198343 1.124391 40 V 0.207361 1.084166 41 V 0.217912 1.522278 42 V 0.251928 1.492643 43 V 0.267020 1.581009 44 V 0.275400 1.582101 45 V 0.280696 1.596849 46 V 0.347357 1.476288 47 V 0.447198 1.465165 48 V 0.512003 1.845699 49 V 0.529588 1.856651 50 V 0.532517 1.844924 51 V 0.551460 1.774275 52 V 0.564822 1.782797 53 V 0.573510 2.105607 54 V 0.589134 1.962306 55 V 0.622098 2.300344 56 V 0.640339 2.386226 57 V 0.657957 2.587768 58 V 0.678394 2.301677 59 V 0.706694 2.459952 60 V 0.720654 2.230088 61 V 0.737121 2.279372 62 V 0.753503 2.386539 63 V 0.786653 2.216450 64 V 0.795306 2.447205 65 V 0.825467 2.424654 66 V 0.849767 2.644086 67 V 0.854820 2.671982 68 V 0.865549 2.616615 69 V 0.883635 2.494861 70 V 0.901409 2.528292 71 V 0.910263 2.590642 72 V 0.919488 2.474065 73 V 0.934994 2.398858 74 V 0.947588 2.466962 75 V 0.951420 2.541196 76 V 0.960659 2.624327 77 V 0.968724 2.701744 78 V 0.980170 2.708382 79 V 1.029014 2.136841 80 V 1.111458 2.094466 81 V 1.175123 2.363032 82 V 1.185596 2.359417 83 V 1.269741 2.427628 84 V 1.387720 2.501033 85 V 1.430330 2.542610 86 V 1.452505 2.580996 87 V 1.487730 2.547154 88 V 1.503857 2.605556 89 V 1.636347 2.753725 90 V 1.643515 2.809413 91 V 1.692970 2.783064 92 V 1.757001 3.082818 93 V 1.824821 3.048826 94 V 1.838628 3.118764 95 V 1.866854 3.186299 96 V 1.898576 3.212767 97 V 1.917881 3.184810 98 V 1.938710 3.194383 99 V 1.953194 3.157479 100 V 1.967025 3.229638 101 V 1.983093 3.279739 102 V 2.009323 3.374282 103 V 2.127195 3.435472 104 V 2.149146 3.537833 105 V 2.162255 3.510109 106 V 2.194319 3.603600 107 V 2.236705 3.600751 108 V 2.270652 3.588953 109 V 2.338028 3.719875 110 V 2.355399 3.715747 111 V 2.384401 3.740681 112 V 2.401107 3.817292 113 V 2.412492 3.781508 114 V 2.460113 3.796028 115 V 2.501745 3.803390 116 V 2.573773 4.126575 117 V 2.577952 4.103555 118 V 2.678273 4.291008 119 V 2.702918 4.290648 120 V 2.724576 4.348961 121 V 2.945282 4.793516 122 V 3.058874 4.755665 123 V 4.116922 10.180811 124 V 4.197083 10.290542 125 V 4.209311 10.254277 126 V 4.316961 10.303612 127 V 4.444179 10.287144 128 V 4.490408 10.491577 129 V 4.615803 10.348817 Total kinetic energy from orbitals= 2.711881576239D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/153704/Gau-3895.EIn" output file "/scratch/webmo-13362/153704/Gau-3895.EOu" message file "/scratch/webmo-13362/153704/Gau-3895.EMs" fchk file "/scratch/webmo-13362/153704/Gau-3895.EFC" mat. el file "/scratch/webmo-13362/153704/Gau-3895.EUF" Writing Wrt12E file "/scratch/webmo-13362/153704/Gau-3895.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 8385 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H12 cyclohexene NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17559 2 C 1 s Val( 2s) 1.03758 -0.14989 3 C 1 s Ryd( 3s) 0.00057 1.44708 4 C 1 s Ryd( 4s) 0.00004 4.30836 5 C 1 px Val( 2p) 1.05635 -0.03744 6 C 1 px Ryd( 3p) 0.00168 0.65975 7 C 1 py Val( 2p) 1.15340 -0.05495 8 C 1 py Ryd( 3p) 0.00333 0.78957 9 C 1 pz Val( 2p) 1.19803 -0.06380 10 C 1 pz Ryd( 3p) 0.00217 0.75747 11 C 1 dxy Ryd( 3d) 0.00087 2.11628 12 C 1 dxz Ryd( 3d) 0.00037 1.98464 13 C 1 dyz Ryd( 3d) 0.00046 2.02595 14 C 1 dx2y2 Ryd( 3d) 0.00080 2.17525 15 C 1 dz2 Ryd( 3d) 0.00154 2.21366 16 C 2 s Cor( 1s) 1.99999 -10.17835 17 C 2 s Val( 2s) 1.03488 -0.14518 18 C 2 s Ryd( 3s) 0.00058 1.47996 19 C 2 s Ryd( 4s) 0.00004 4.32367 20 C 2 px Val( 2p) 1.07887 -0.04242 21 C 2 px Ryd( 3p) 0.00237 0.72904 22 C 2 py Val( 2p) 1.12789 -0.04867 23 C 2 py Ryd( 3p) 0.00176 0.63847 24 C 2 pz Val( 2p) 1.22891 -0.07380 25 C 2 pz Ryd( 3p) 0.00193 0.82746 26 C 2 dxy Ryd( 3d) 0.00083 2.15451 27 C 2 dxz Ryd( 3d) 0.00061 2.00031 28 C 2 dyz Ryd( 3d) 0.00104 2.06559 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.23919 30 C 2 dz2 Ryd( 3d) 0.00104 2.15099 31 C 3 s Cor( 1s) 2.00000 -10.17998 32 C 3 s Val( 2s) 0.89234 -0.05391 33 C 3 s Ryd( 3s) 0.00060 1.02951 34 C 3 s Ryd( 4s) 0.00006 4.31572 35 C 3 px Val( 2p) 1.04807 0.00630 36 C 3 px Ryd( 3p) 0.00321 1.07741 37 C 3 py Val( 2p) 1.07224 0.01694 38 C 3 py Ryd( 3p) 0.00316 0.90864 39 C 3 pz Val( 2p) 0.99658 -0.07614 40 C 3 pz Ryd( 3p) 0.00267 0.71233 41 C 3 dxy Ryd( 3d) 0.00088 2.42391 42 C 3 dxz Ryd( 3d) 0.00044 1.93690 43 C 3 dyz Ryd( 3d) 0.00075 1.99476 44 C 3 dx2y2 Ryd( 3d) 0.00080 2.41050 45 C 3 dz2 Ryd( 3d) 0.00055 2.24471 46 C 4 s Cor( 1s) 2.00000 -10.16858 47 C 4 s Val( 2s) 0.95884 -0.07046 48 C 4 s Ryd( 3s) 0.00068 1.08737 49 C 4 s Ryd( 4s) 0.00006 4.20781 50 C 4 px Val( 2p) 1.06035 0.00939 51 C 4 px Ryd( 3p) 0.00309 0.90472 52 C 4 py Val( 2p) 1.16822 -0.00532 53 C 4 py Ryd( 3p) 0.00320 0.89322 54 C 4 pz Val( 2p) 1.02937 -0.08354 55 C 4 pz Ryd( 3p) 0.00192 0.64602 56 C 4 dxy Ryd( 3d) 0.00114 2.37154 57 C 4 dxz Ryd( 3d) 0.00034 1.94054 58 C 4 dyz Ryd( 3d) 0.00061 1.90694 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.34508 60 C 4 dz2 Ryd( 3d) 0.00075 2.20853 61 C 5 s Cor( 1s) 1.99999 -10.17772 62 C 5 s Val( 2s) 1.03997 -0.14739 63 C 5 s Ryd( 3s) 0.00055 1.42617 64 C 5 s Ryd( 4s) 0.00004 4.34565 65 C 5 px Val( 2p) 1.07234 -0.03544 66 C 5 px Ryd( 3p) 0.00153 0.62907 67 C 5 py Val( 2p) 1.13606 -0.05237 68 C 5 py Ryd( 3p) 0.00298 0.71053 69 C 5 pz Val( 2p) 1.22521 -0.07043 70 C 5 pz Ryd( 3p) 0.00191 0.80301 71 C 5 dxy Ryd( 3d) 0.00052 2.10357 72 C 5 dxz Ryd( 3d) 0.00071 1.97172 73 C 5 dyz Ryd( 3d) 0.00103 2.11910 74 C 5 dx2y2 Ryd( 3d) 0.00088 2.25226 75 C 5 dz2 Ryd( 3d) 0.00101 2.13797 76 C 6 s Cor( 1s) 1.99999 -10.17508 77 C 6 s Val( 2s) 1.03892 -0.15027 78 C 6 s Ryd( 3s) 0.00054 1.44726 79 C 6 s Ryd( 4s) 0.00004 4.29872 80 C 6 px Val( 2p) 1.18667 -0.06051 81 C 6 px Ryd( 3p) 0.00369 0.82132 82 C 6 py Val( 2p) 1.02713 -0.03202 83 C 6 py Ryd( 3p) 0.00130 0.63166 84 C 6 pz Val( 2p) 1.19439 -0.06263 85 C 6 pz Ryd( 3p) 0.00198 0.74590 86 C 6 dxy Ryd( 3d) 0.00055 2.11465 87 C 6 dxz Ryd( 3d) 0.00035 1.96589 88 C 6 dyz Ryd( 3d) 0.00047 2.04130 89 C 6 dx2y2 Ryd( 3d) 0.00114 2.16759 90 C 6 dz2 Ryd( 3d) 0.00155 2.21186 91 H 7 s Val( 1s) 0.76083 0.11532 92 H 7 s Ryd( 2s) 0.00120 0.66024 93 H 8 s Val( 1s) 0.76924 0.10837 94 H 8 s Ryd( 2s) 0.00171 0.68110 95 H 9 s Val( 1s) 0.76066 0.10429 96 H 9 s Ryd( 2s) 0.00166 0.68060 97 H 10 s Val( 1s) 0.75546 0.11065 98 H 10 s Ryd( 2s) 0.00127 0.66769 99 H 11 s Val( 1s) 0.77608 0.11427 100 H 11 s Ryd( 2s) 0.00133 0.62904 101 C 12 s Cor( 1s) 1.99999 -10.17407 102 C 12 s Val( 2s) 1.10151 -0.17172 103 C 12 s Ryd( 3s) 0.00023 1.30088 104 C 12 s Ryd( 4s) 0.00002 4.25948 105 C 12 px Val( 2p) 1.09428 -0.04436 106 C 12 px Ryd( 3p) 0.00078 0.54377 107 C 12 py Val( 2p) 1.24945 -0.07662 108 C 12 py Ryd( 3p) 0.00263 0.69926 109 C 12 pz Val( 2p) 1.23718 -0.07771 110 C 12 pz Ryd( 3p) 0.00021 0.65089 111 C 12 dxy Ryd( 3d) 0.00068 2.09076 112 C 12 dxz Ryd( 3d) 0.00070 1.93510 113 C 12 dyz Ryd( 3d) 0.00105 2.03543 114 C 12 dx2y2 Ryd( 3d) 0.00089 2.20433 115 C 12 dz2 Ryd( 3d) 0.00088 2.11005 116 H 13 s Val( 1s) 0.76314 0.09833 117 H 13 s Ryd( 2s) 0.00127 0.67591 118 H 14 s Val( 1s) 0.76374 0.09850 119 H 14 s Ryd( 2s) 0.00128 0.67879 120 H 15 s Val( 1s) 0.76246 0.10803 121 H 15 s Ryd( 2s) 0.00095 0.67690 122 H 16 s Val( 1s) 0.76030 0.10130 123 H 16 s Ryd( 2s) 0.00177 0.68635 124 H 17 s Val( 1s) 0.75775 0.10614 125 H 17 s Ryd( 2s) 0.00149 0.67997 126 H 18 s Val( 1s) 0.76886 0.10809 127 H 18 s Ryd( 2s) 0.00168 0.68113 128 H 19 s Val( 1s) 0.76041 0.11479 129 H 19 s Ryd( 2s) 0.00124 0.65993 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.45719 1.99999 4.44537 0.01182 6.45719 C 2 -0.48138 1.99999 4.47054 0.01085 6.48138 C 3 -0.02231 2.00000 4.00922 0.01310 6.02231 C 4 -0.22941 2.00000 4.21678 0.01263 6.22941 C 5 -0.48474 1.99999 4.47358 0.01117 6.48474 C 6 -0.45871 1.99999 4.44711 0.01161 6.45871 H 7 0.23797 0.00000 0.76083 0.00120 0.76203 H 8 0.22906 0.00000 0.76924 0.00171 0.77094 H 9 0.23768 0.00000 0.76066 0.00166 0.76232 H 10 0.24327 0.00000 0.75546 0.00127 0.75673 H 11 0.22259 0.00000 0.77608 0.00133 0.77741 C 12 -0.69049 1.99999 4.68242 0.00807 6.69049 H 13 0.23559 0.00000 0.76314 0.00127 0.76441 H 14 0.23499 0.00000 0.76374 0.00128 0.76501 H 15 0.23659 0.00000 0.76246 0.00095 0.76341 H 16 0.23793 0.00000 0.76030 0.00177 0.76207 H 17 0.24076 0.00000 0.75775 0.00149 0.75924 H 18 0.22945 0.00000 0.76886 0.00168 0.77055 H 19 0.23835 0.00000 0.76041 0.00124 0.76165 ==================================================================== * Total * 0.00000 13.99996 39.90395 0.09608 54.00000 Natural Population --------------------------------------------------------- Core 13.99996 ( 99.9997% of 14) Valence 39.90395 ( 99.7599% of 40) Natural Minimal Basis 53.90392 ( 99.8221% of 54) Natural Rydberg Basis 0.09608 ( 0.1779% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 2 [core]2s( 1.03)2p( 3.44)3p( 0.01) C 3 [core]2s( 0.89)2p( 3.12)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.77) H 9 1s( 0.76) H 10 1s( 0.76) H 11 1s( 0.78) C 12 [core]2s( 1.10)2p( 3.58) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.76) H 16 1s( 0.76) H 17 1s( 0.76) H 18 1s( 0.77) H 19 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 53.58377 0.41623 7 20 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99996 (100.000% of 14) Valence Lewis 39.58380 ( 98.960% of 40) ================== ============================= Total Lewis 53.58377 ( 99.229% of 54) ----------------------------------------------------- Valence non-Lewis 0.35202 ( 0.652% of 54) Rydberg non-Lewis 0.06421 ( 0.119% of 54) ================== ============================= Total non-Lewis 0.41623 ( 0.771% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98420) BD ( 1) C 1- C 2 ( 49.51%) 0.7037* C 1 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5183 -0.0082 -0.0021 0.8253 0.0083 -0.0347 -0.0245 0.2185 -0.0004 0.0003 0.0106 0.0005 0.0180 -0.0091 ( 50.49%) 0.7105* C 2 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5260 -0.0094 -0.0022 -0.8216 -0.0019 0.0287 -0.0210 -0.2154 -0.0070 -0.0027 0.0095 -0.0011 0.0168 -0.0092 9. (1.98567) BD ( 1) C 1- C 6 ( 50.05%) 0.7074* C 1 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5205 -0.0059 -0.0022 -0.3965 -0.0248 0.6595 -0.0085 0.3683 0.0037 -0.0128 -0.0068 0.0138 -0.0085 -0.0048 ( 49.95%) 0.7068* C 6 s( 27.04%)p 2.70( 72.91%)d 0.00( 0.05%) 0.0000 0.5199 -0.0060 -0.0022 0.3755 -0.0193 -0.6726 -0.0177 -0.3674 -0.0027 -0.0139 -0.0087 0.0129 -0.0068 -0.0048 10. (1.98210) BD ( 1) C 1- H 18 ( 61.66%) 0.7852* C 1 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4748 0.0092 0.0019 -0.0638 -0.0095 0.0746 -0.0185 -0.8738 0.0040 -0.0005 0.0030 -0.0054 -0.0002 0.0291 ( 38.34%) 0.6192* H 18 s(100.00%) 1.0000 0.0028 11. (1.98315) BD ( 1) C 1- H 19 ( 61.98%) 0.7873* C 1 s( 23.43%)p 3.26( 76.48%)d 0.00( 0.09%) 0.0000 0.4840 0.0024 0.0017 -0.3951 0.0013 -0.7461 0.0086 0.2276 -0.0164 0.0193 -0.0060 -0.0115 -0.0135 -0.0115 ( 38.02%) 0.6166* H 19 s(100.00%) 1.0000 0.0017 12. (1.97673) BD ( 1) C 2- C 3 ( 50.17%) 0.7083* C 2 s( 27.71%)p 2.61( 72.23%)d 0.00( 0.06%) 0.0000 0.5264 -0.0066 -0.0019 0.3755 0.0130 0.7610 -0.0006 -0.0459 0.0000 0.0160 -0.0009 -0.0021 -0.0127 -0.0116 ( 49.83%) 0.7059* C 3 s( 30.61%)p 2.27( 69.34%)d 0.00( 0.05%) 0.0000 0.5532 0.0079 0.0012 -0.3776 0.0145 -0.7406 -0.0009 0.0453 0.0017 0.0140 -0.0006 -0.0022 -0.0103 -0.0145 13. (1.97223) BD ( 1) C 2- H 16 ( 62.01%) 0.7875* C 2 s( 22.02%)p 3.54( 77.89%)d 0.00( 0.09%) 0.0000 0.4692 0.0079 0.0017 0.0738 0.0039 -0.3111 -0.0110 0.8225 -0.0076 -0.0017 0.0054 -0.0156 -0.0028 0.0240 ( 37.99%) 0.6164* H 16 s(100.00%) 1.0000 0.0035 14. (1.97653) BD ( 1) C 2- H 17 ( 62.10%) 0.7880* C 2 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.08%) 0.0000 0.4752 0.0052 0.0018 0.4211 -0.0072 -0.5676 -0.0038 -0.5231 0.0125 -0.0158 -0.0155 0.0185 -0.0041 0.0004 ( 37.90%) 0.6156* H 17 s(100.00%) 1.0000 0.0026 15. (1.98207) BD ( 1) C 3- C 4 ( 50.72%) 0.7122* C 3 s( 38.08%)p 1.62( 61.86%)d 0.00( 0.06%) 0.0000 0.6170 -0.0090 -0.0023 -0.4115 0.0017 0.6668 0.0245 -0.0635 -0.0010 -0.0175 0.0015 -0.0027 -0.0081 -0.0135 ( 49.28%) 0.7020* C 4 s( 39.08%)p 1.56( 60.84%)d 0.00( 0.07%) 0.0000 0.6251 -0.0118 -0.0030 0.4033 0.0261 -0.6654 -0.0089 0.0473 0.0002 -0.0184 0.0015 -0.0028 -0.0112 -0.0156 16. (1.94421) BD ( 2) C 3- C 4 ( 49.12%) 0.7008* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0025 -0.0017 0.0000 -0.0264 -0.0010 0.0763 -0.0020 0.9962 -0.0186 -0.0018 -0.0146 0.0228 -0.0015 -0.0033 ( 50.88%) 0.7133* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0059 0.0017 -0.0004 -0.0077 0.0016 0.0718 -0.0010 0.9968 -0.0184 0.0012 0.0122 -0.0237 0.0016 0.0034 17. (1.98277) BD ( 1) C 3- C 12 ( 50.21%) 0.7086* C 3 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0000 0.5588 0.0009 0.0011 0.8287 -0.0035 -0.0039 0.0029 0.0209 -0.0009 -0.0005 0.0014 -0.0006 0.0172 -0.0137 ( 49.79%) 0.7056* C 12 s( 29.51%)p 2.39( 70.43%)d 0.00( 0.06%) 0.0000 0.5432 -0.0088 -0.0024 -0.8388 -0.0042 0.0109 0.0019 -0.0256 -0.0002 0.0001 0.0011 0.0000 0.0207 -0.0115 18. (1.98173) BD ( 1) C 4- C 5 ( 49.43%) 0.7030* C 4 s( 32.70%)p 2.06( 67.24%)d 0.00( 0.06%) 0.0000 0.5718 -0.0027 -0.0002 -0.8184 -0.0036 0.0398 0.0306 -0.0126 -0.0031 -0.0001 0.0003 -0.0007 0.0184 -0.0152 ( 50.57%) 0.7112* C 5 s( 27.47%)p 2.64( 72.47%)d 0.00( 0.06%) 0.0000 0.5240 -0.0101 -0.0012 0.8496 0.0118 -0.0477 0.0211 0.0080 -0.0025 -0.0031 0.0005 -0.0003 0.0200 -0.0120 19. (1.98008) BD ( 1) C 4- H 11 ( 61.27%) 0.7828* C 4 s( 28.15%)p 2.55( 71.77%)d 0.00( 0.08%) 0.0000 0.5304 0.0121 0.0029 0.4074 -0.0100 0.7408 -0.0046 -0.0534 0.0004 0.0206 -0.0015 -0.0032 -0.0117 -0.0164 ( 38.73%) 0.6223* H 11 s(100.00%) 1.0000 0.0027 20. (1.98433) BD ( 1) C 5- C 6 ( 50.30%) 0.7092* C 5 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) 0.0000 0.5240 -0.0067 -0.0020 -0.3661 -0.0198 -0.7275 0.0078 0.2474 0.0080 0.0122 -0.0041 -0.0099 -0.0112 -0.0087 ( 49.70%) 0.7050* C 6 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0000 0.5181 -0.0076 -0.0022 0.3571 -0.0169 0.7355 0.0188 -0.2487 0.0012 0.0149 -0.0062 -0.0101 -0.0093 -0.0083 21. (1.97228) BD ( 1) C 5- H 9 ( 62.01%) 0.7874* C 5 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.09%) 0.0000 0.4718 0.0086 0.0013 -0.2719 -0.0034 0.1998 0.0100 -0.8139 0.0096 -0.0035 0.0133 -0.0109 0.0009 0.0233 ( 37.99%) 0.6164* H 9 s(100.00%) 1.0000 0.0033 22. (1.97615) BD ( 1) C 5- H 10 ( 62.18%) 0.7885* C 5 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.08%) 0.0000 0.4774 0.0053 0.0015 -0.2623 -0.0023 0.6537 -0.0044 0.5243 -0.0138 -0.0108 -0.0079 0.0227 -0.0121 0.0007 ( 37.82%) 0.6150* H 10 s(100.00%) 1.0000 0.0020 23. (1.98317) BD ( 1) C 6- H 7 ( 61.97%) 0.7872* C 6 s( 23.48%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 0.4845 0.0021 0.0017 -0.8516 0.0086 0.0061 -0.0022 -0.1969 0.0160 -0.0005 0.0115 -0.0001 0.0239 -0.0122 ( 38.03%) 0.6167* H 7 s(100.00%) 1.0000 0.0016 24. (1.98217) BD ( 1) C 6- H 8 ( 61.64%) 0.7851* C 6 s( 22.59%)p 3.42( 77.32%)d 0.00( 0.09%) 0.0000 0.4752 0.0090 0.0020 0.0673 -0.0209 -0.0721 0.0009 0.8735 -0.0032 -0.0006 0.0052 -0.0042 -0.0001 0.0289 ( 38.36%) 0.6194* H 8 s(100.00%) 1.0000 0.0029 25. (1.98175) BD ( 1) C 12- H 13 ( 61.82%) 0.7863* C 12 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.08%) 0.0000 0.4812 0.0034 0.0007 0.2838 0.0133 -0.3876 0.0073 0.7325 -0.0013 -0.0070 0.0120 -0.0198 -0.0027 0.0157 ( 38.18%) 0.6179* H 13 s(100.00%) 1.0000 0.0021 26. (1.98193) BD ( 1) C 12- H 14 ( 61.80%) 0.7862* C 12 s( 23.19%)p 3.31( 76.73%)d 0.00( 0.08%) 0.0000 0.4815 0.0030 0.0007 0.3264 0.0130 -0.4467 0.0075 -0.6790 0.0013 -0.0094 -0.0130 0.0210 -0.0037 0.0114 ( 38.20%) 0.6180* H 14 s(100.00%) 1.0000 0.0021 27. (1.99053) BD ( 1) C 12- H 15 ( 61.86%) 0.7865* C 12 s( 24.13%)p 3.14( 75.79%)d 0.00( 0.08%) 0.0000 0.4912 0.0007 0.0008 0.3290 0.0110 0.8055 -0.0107 -0.0236 0.0010 0.0164 -0.0004 -0.0012 -0.0180 -0.0147 ( 38.14%) 0.6176* H 15 s(100.00%) 1.0000 0.0008 ---------------- non-Lewis ---------------------------------------------------- 28. (0.01210) BD*( 1) C 1- C 2 ( 50.49%) 0.7105* C 1 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 -0.5183 0.0082 0.0021 -0.8253 -0.0083 0.0347 0.0245 -0.2185 0.0004 -0.0003 -0.0106 -0.0005 -0.0180 0.0091 ( 49.51%) -0.7037* C 2 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 -0.5260 0.0094 0.0022 0.8216 0.0019 -0.0287 0.0210 0.2154 0.0070 0.0027 -0.0095 0.0011 -0.0168 0.0092 29. (0.01533) BD*( 1) C 1- C 6 ( 49.95%) 0.7068* C 1 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0000 0.5205 -0.0059 -0.0022 -0.3965 -0.0248 0.6595 -0.0085 0.3683 0.0037 -0.0128 -0.0068 0.0138 -0.0085 -0.0048 ( 50.05%) -0.7074* C 6 s( 27.04%)p 2.70( 72.91%)d 0.00( 0.05%) 0.0000 0.5199 -0.0060 -0.0022 0.3755 -0.0193 -0.6726 -0.0177 -0.3674 -0.0027 -0.0139 -0.0087 0.0129 -0.0068 -0.0048 30. (0.01432) BD*( 1) C 1- H 18 ( 38.34%) 0.6192* C 1 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4748 -0.0092 -0.0019 0.0638 0.0095 -0.0746 0.0185 0.8738 -0.0040 0.0005 -0.0030 0.0054 0.0002 -0.0291 ( 61.66%) -0.7852* H 18 s(100.00%) -1.0000 -0.0028 31. (0.01045) BD*( 1) C 1- H 19 ( 38.02%) 0.6166* C 1 s( 23.43%)p 3.26( 76.48%)d 0.00( 0.09%) 0.0000 -0.4840 -0.0024 -0.0017 0.3951 -0.0013 0.7461 -0.0086 -0.2276 0.0164 -0.0193 0.0060 0.0115 0.0135 0.0115 ( 61.98%) -0.7873* H 19 s(100.00%) -1.0000 -0.0017 32. (0.02573) BD*( 1) C 2- C 3 ( 49.83%) 0.7059* C 2 s( 27.71%)p 2.61( 72.23%)d 0.00( 0.06%) 0.0000 -0.5264 0.0066 0.0019 -0.3755 -0.0130 -0.7610 0.0006 0.0459 0.0000 -0.0160 0.0009 0.0021 0.0127 0.0116 ( 50.17%) -0.7083* C 3 s( 30.61%)p 2.27( 69.34%)d 0.00( 0.05%) 0.0000 -0.5532 -0.0079 -0.0012 0.3776 -0.0145 0.7406 0.0009 -0.0453 -0.0017 -0.0140 0.0006 0.0022 0.0103 0.0145 33. (0.01777) BD*( 1) C 2- H 16 ( 37.99%) 0.6164* C 2 s( 22.02%)p 3.54( 77.89%)d 0.00( 0.09%) 0.0000 -0.4692 -0.0079 -0.0017 -0.0738 -0.0039 0.3111 0.0110 -0.8225 0.0076 0.0017 -0.0054 0.0156 0.0028 -0.0240 ( 62.01%) -0.7875* H 16 s(100.00%) -1.0000 -0.0035 34. (0.01390) BD*( 1) C 2- H 17 ( 37.90%) 0.6156* C 2 s( 22.58%)p 3.42( 77.33%)d 0.00( 0.08%) 0.0000 -0.4752 -0.0052 -0.0018 -0.4211 0.0072 0.5676 0.0038 0.5231 -0.0125 0.0158 0.0155 -0.0185 0.0041 -0.0004 ( 62.10%) -0.7880* H 17 s(100.00%) -1.0000 -0.0026 35. (0.01819) BD*( 1) C 3- C 4 ( 49.28%) 0.7020* C 3 s( 38.08%)p 1.62( 61.86%)d 0.00( 0.06%) 0.0000 -0.6170 0.0090 0.0023 0.4115 -0.0017 -0.6668 -0.0245 0.0635 0.0010 0.0175 -0.0015 0.0027 0.0081 0.0135 ( 50.72%) -0.7122* C 4 s( 39.08%)p 1.56( 60.84%)d 0.00( 0.07%) 0.0000 -0.6251 0.0118 0.0030 -0.4033 -0.0261 0.6654 0.0089 -0.0473 -0.0002 0.0184 -0.0015 0.0028 0.0112 0.0156 36. (0.08163) BD*( 2) C 3- C 4 ( 50.88%) 0.7133* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0025 0.0017 0.0000 0.0264 0.0010 -0.0763 0.0020 -0.9962 0.0186 0.0018 0.0146 -0.0228 0.0015 0.0033 ( 49.12%) -0.7008* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 -0.0059 -0.0017 0.0004 0.0077 -0.0016 -0.0718 0.0010 -0.9968 0.0184 -0.0012 -0.0122 0.0237 -0.0016 -0.0034 37. (0.01588) BD*( 1) C 3- C 12 ( 49.79%) 0.7056* C 3 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0000 0.5588 0.0009 0.0011 0.8287 -0.0035 -0.0039 0.0029 0.0209 -0.0009 -0.0005 0.0014 -0.0006 0.0172 -0.0137 ( 50.21%) -0.7086* C 12 s( 29.51%)p 2.39( 70.43%)d 0.00( 0.06%) 0.0000 0.5432 -0.0088 -0.0024 -0.8388 -0.0042 0.0109 0.0019 -0.0256 -0.0002 0.0001 0.0011 0.0000 0.0207 -0.0115 38. (0.01592) BD*( 1) C 4- C 5 ( 50.57%) 0.7112* C 4 s( 32.70%)p 2.06( 67.24%)d 0.00( 0.06%) 0.0000 0.5718 -0.0027 -0.0002 -0.8184 -0.0036 0.0398 0.0306 -0.0126 -0.0031 -0.0001 0.0003 -0.0007 0.0184 -0.0152 ( 49.43%) -0.7030* C 5 s( 27.47%)p 2.64( 72.47%)d 0.00( 0.06%) 0.0000 0.5240 -0.0101 -0.0012 0.8496 0.0118 -0.0477 0.0211 0.0080 -0.0025 -0.0031 0.0005 -0.0003 0.0200 -0.0120 39. (0.01501) BD*( 1) C 4- H 11 ( 38.73%) 0.6223* C 4 s( 28.15%)p 2.55( 71.77%)d 0.00( 0.08%) 0.0000 -0.5304 -0.0121 -0.0029 -0.4074 0.0100 -0.7408 0.0046 0.0534 -0.0004 -0.0206 0.0015 0.0032 0.0117 0.0164 ( 61.27%) -0.7828* H 11 s(100.00%) -1.0000 -0.0027 40. (0.01300) BD*( 1) C 5- C 6 ( 49.70%) 0.7050* C 5 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.05%) 0.0000 0.5240 -0.0067 -0.0020 -0.3661 -0.0198 -0.7275 0.0078 0.2474 0.0080 0.0122 -0.0041 -0.0099 -0.0112 -0.0087 ( 50.30%) -0.7092* C 6 s( 26.85%)p 2.72( 73.10%)d 0.00( 0.05%) 0.0000 0.5181 -0.0076 -0.0022 0.3571 -0.0169 0.7355 0.0188 -0.2487 0.0012 0.0149 -0.0062 -0.0101 -0.0093 -0.0083 41. (0.01822) BD*( 1) C 5- H 9 ( 37.99%) 0.6164* C 5 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.09%) 0.0000 -0.4718 -0.0086 -0.0013 0.2719 0.0034 -0.1998 -0.0100 0.8139 -0.0096 0.0035 -0.0133 0.0109 -0.0009 -0.0233 ( 62.01%) -0.7874* H 9 s(100.00%) -1.0000 -0.0033 42. (0.01292) BD*( 1) C 5- H 10 ( 37.82%) 0.6150* C 5 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.08%) 0.0000 -0.4774 -0.0053 -0.0015 0.2623 0.0023 -0.6537 0.0044 -0.5243 0.0138 0.0108 0.0079 -0.0227 0.0121 -0.0007 ( 62.18%) -0.7885* H 10 s(100.00%) -1.0000 -0.0020 43. (0.01055) BD*( 1) C 6- H 7 ( 38.03%) 0.6167* C 6 s( 23.48%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 -0.4845 -0.0021 -0.0017 0.8516 -0.0086 -0.0061 0.0022 0.1969 -0.0160 0.0005 -0.0115 0.0001 -0.0239 0.0122 ( 61.97%) -0.7872* H 7 s(100.00%) -1.0000 -0.0016 44. (0.01435) BD*( 1) C 6- H 8 ( 38.36%) 0.6194* C 6 s( 22.59%)p 3.42( 77.32%)d 0.00( 0.09%) 0.0000 -0.4752 -0.0090 -0.0020 -0.0673 0.0209 0.0721 -0.0009 -0.8735 0.0032 0.0006 -0.0052 0.0042 0.0001 -0.0289 ( 61.64%) -0.7851* H 8 s(100.00%) -1.0000 -0.0029 45. (0.01059) BD*( 1) C 12- H 13 ( 38.18%) 0.6179* C 12 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.08%) 0.0000 -0.4812 -0.0034 -0.0007 -0.2838 -0.0133 0.3876 -0.0073 -0.7325 0.0013 0.0070 -0.0120 0.0198 0.0027 -0.0157 ( 61.82%) -0.7863* H 13 s(100.00%) -1.0000 -0.0021 46. (0.01085) BD*( 1) C 12- H 14 ( 38.20%) 0.6180* C 12 s( 23.19%)p 3.31( 76.73%)d 0.00( 0.08%) 0.0000 -0.4815 -0.0030 -0.0007 -0.3264 -0.0130 0.4467 -0.0075 0.6790 -0.0013 0.0094 0.0130 -0.0210 0.0037 -0.0114 ( 61.80%) -0.7862* H 14 s(100.00%) -1.0000 -0.0021 47. (0.00532) BD*( 1) C 12- H 15 ( 38.14%) 0.6176* C 12 s( 24.13%)p 3.14( 75.79%)d 0.00( 0.08%) 0.0000 -0.4912 -0.0007 -0.0008 -0.3290 -0.0110 -0.8055 0.0107 0.0236 -0.0010 -0.0164 0.0004 0.0012 0.0180 0.0147 ( 61.86%) -0.7865* H 15 s(100.00%) -1.0000 -0.0008 48. (0.00378) RY ( 1) C 1 s( 1.84%)p49.49( 90.88%)d 3.97( 7.28%) 0.0000 -0.0154 0.1346 -0.0039 -0.0131 -0.2590 -0.0273 -0.6999 0.0192 0.5921 -0.1335 0.0400 0.0214 0.0903 0.2116 49. (0.00127) RY ( 2) C 1 s( 3.71%)p19.48( 72.25%)d 6.48( 24.04%) 0.0000 0.0157 0.1902 -0.0257 0.0063 0.2822 0.0075 0.4834 0.0096 0.6395 0.3261 0.1517 0.0536 -0.1724 0.2802 50. (0.00071) RY ( 3) C 1 s( 0.15%)p99.99( 90.62%)d60.81( 9.22%) 0.0000 0.0010 0.0375 -0.0107 -0.0152 0.8488 0.0102 -0.4135 0.0029 -0.1201 0.0291 -0.2136 0.1520 -0.1268 0.0811 51. (0.00032) RY ( 4) C 1 s( 78.86%)p 0.08( 6.08%)d 0.19( 15.05%) 0.0000 -0.0034 0.8771 -0.1390 0.0083 -0.1151 0.0116 -0.0963 0.0009 -0.1952 0.2606 0.0130 0.0154 -0.1129 -0.2636 52. (0.00020) RY ( 5) C 1 s( 0.38%)p 4.99( 1.87%)d99.99( 97.75%) 0.0000 0.0027 0.0454 -0.0410 -0.0036 -0.0674 -0.0034 0.1114 -0.0008 0.0417 0.2665 -0.5824 0.3334 0.6682 0.0985 53. (0.00009) RY ( 6) C 1 s( 2.67%)p 2.51( 6.70%)d33.97( 90.64%) 54. (0.00008) RY ( 7) C 1 s( 18.14%)p 0.85( 15.49%)d 3.66( 66.37%) 55. (0.00001) RY ( 8) C 1 s( 8.54%)p 0.43( 3.64%)d10.29( 87.82%) 56. (0.00001) RY ( 9) C 1 s( 14.34%)p 0.47( 6.73%)d 5.50( 78.93%) 57. (0.00000) RY (10) C 1 s( 71.42%)p 0.08( 5.96%)d 0.32( 22.62%) 58. (0.00319) RY ( 1) C 2 s( 0.11%)p99.99( 91.44%)d74.77( 8.45%) 0.0000 -0.0106 0.0314 -0.0056 0.0125 0.7184 -0.0127 -0.3995 -0.0176 -0.4879 0.1791 0.1647 -0.0653 0.1125 0.0914 59. (0.00170) RY ( 2) C 2 s( 5.45%)p14.06( 76.62%)d 3.29( 17.93%) 0.0000 0.0041 0.2327 -0.0189 0.0035 -0.4358 0.0061 0.1738 -0.0180 -0.7387 -0.1193 0.1263 -0.2487 -0.1930 0.2236 60. (0.00100) RY ( 3) C 2 s( 5.10%)p15.56( 79.34%)d 3.05( 15.56%) 0.0000 -0.0112 0.2238 -0.0280 0.0081 -0.4484 0.0031 -0.7686 0.0040 0.0388 0.3175 0.0230 0.1666 -0.1004 -0.1281 61. (0.00038) RY ( 4) C 2 s( 15.77%)p 0.14( 2.21%)d 5.20( 82.02%) 0.0000 0.0021 0.3946 -0.0438 -0.0055 0.1016 0.0117 0.1040 0.0118 -0.0261 -0.3322 0.3749 0.7502 -0.0804 -0.0066 62. (0.00023) RY ( 5) C 2 s( 65.44%)p 0.06( 3.99%)d 0.47( 30.57%) 0.0000 0.0016 0.7799 -0.2148 -0.0041 0.1302 0.0089 0.0144 -0.0028 0.1506 -0.1498 -0.3066 -0.3242 0.2561 -0.1363 63. (0.00004) RY ( 6) C 2 s( 6.63%)p 1.86( 12.33%)d12.23( 81.04%) 64. (0.00002) RY ( 7) C 2 s( 36.24%)p 0.36( 12.92%)d 1.40( 50.84%) 65. (0.00001) RY ( 8) C 2 s( 12.02%)p 0.08( 0.96%)d 7.24( 87.01%) 66. (0.00001) RY ( 9) C 2 s( 14.03%)p 0.83( 11.60%)d 5.30( 74.37%) 67. (0.00000) RY (10) C 2 s( 39.24%)p 0.23( 8.84%)d 1.32( 51.93%) 68. (0.00363) RY ( 1) C 3 s( 1.58%)p56.70( 89.56%)d 5.61( 8.86%) 0.0000 -0.0111 0.1252 0.0006 0.0156 0.8434 0.0076 0.3318 0.0090 0.2718 0.0880 0.0210 -0.0982 -0.2653 0.0179 69. (0.00301) RY ( 2) C 3 s( 2.72%)p31.70( 86.36%)d 4.01( 10.92%) 0.0000 0.0088 0.1641 0.0155 -0.0056 -0.0952 0.0096 -0.4723 0.0215 0.7943 -0.1018 0.1606 -0.2533 0.0746 0.0573 70. (0.00275) RY ( 3) C 3 s( 6.08%)p14.34( 87.23%)d 1.10( 6.69%) 0.0000 0.0090 0.2444 0.0317 -0.0006 0.3967 0.0148 -0.7506 -0.0148 -0.3886 -0.1539 -0.1029 0.1604 -0.0809 -0.0192 71. (0.00035) RY ( 4) C 3 s( 13.11%)p 0.06( 0.77%)d 6.57( 86.12%) 0.0000 0.0011 0.3621 -0.0002 -0.0086 -0.0160 0.0245 -0.0793 -0.0010 -0.0222 0.8703 -0.0487 -0.0138 0.2778 -0.1546 72. (0.00022) RY ( 5) C 3 s( 23.25%)p 0.14( 3.18%)d 3.16( 73.57%) 0.0000 -0.0010 0.4367 -0.2043 -0.0014 -0.0780 -0.0038 0.1602 -0.0022 -0.0050 -0.2480 -0.7373 -0.3282 0.1379 0.0627 73. (0.00017) RY ( 6) C 3 s( 50.35%)p 0.09( 4.47%)d 0.90( 45.18%) 0.0000 -0.0057 0.5615 -0.4337 -0.0040 -0.0283 -0.0050 0.2006 0.0016 -0.0601 -0.2704 0.5081 0.2558 0.2121 -0.1005 74. (0.00007) RY ( 7) C 3 s( 11.15%)p 1.02( 11.36%)d 6.95( 77.50%) 75. (0.00004) RY ( 8) C 3 s( 6.95%)p 1.89( 13.11%)d11.50( 79.94%) 76. (0.00001) RY ( 9) C 3 s( 69.04%)p 0.05( 3.42%)d 0.40( 27.54%) 77. (0.00000) RY (10) C 3 s( 15.84%)p 0.04( 0.69%)d 5.27( 83.46%) 78. (0.00390) RY ( 1) C 4 s( 0.45%)p99.99( 90.61%)d20.05( 8.94%) 0.0000 0.0118 0.0657 -0.0026 -0.0189 -0.6836 -0.0220 -0.6537 0.0036 0.1033 0.2281 -0.0367 -0.0229 -0.1878 -0.0158 79. (0.00191) RY ( 2) C 4 s( 2.71%)p31.38( 84.99%)d 4.54( 12.30%) 0.0000 0.0009 0.1632 -0.0211 0.0040 -0.1573 -0.0080 0.0366 -0.0237 -0.9073 0.0112 0.3084 -0.1533 -0.0295 0.0588 80. (0.00129) RY ( 3) C 4 s( 9.74%)p 8.80( 85.64%)d 0.47( 4.62%) 0.0000 0.0000 0.3119 -0.0074 0.0227 -0.6106 -0.0187 0.6785 0.0085 0.1492 -0.1430 -0.0896 0.0704 -0.1131 0.0017 81. (0.00026) RY ( 4) C 4 s( 70.47%)p 0.08( 5.83%)d 0.34( 23.70%) 0.0000 -0.0010 0.8021 -0.2475 0.0007 0.2052 -0.0169 -0.0806 -0.0002 0.0970 0.3503 -0.0264 -0.0438 0.3175 -0.1041 82. (0.00013) RY ( 5) C 4 s( 24.14%)p 0.33( 8.01%)d 2.81( 67.85%) 0.0000 -0.0012 -0.3020 0.3875 0.0216 -0.1863 -0.0183 0.2110 -0.0021 0.0067 0.5897 0.0750 -0.1084 0.5563 -0.0626 83. (0.00006) RY ( 6) C 4 s( 0.39%)p32.36( 12.62%)d99.99( 86.99%) 84. (0.00002) RY ( 7) C 4 s( 29.90%)p 0.23( 6.86%)d 2.12( 63.25%) 85. (0.00001) RY ( 8) C 4 s( 7.48%)p 0.23( 1.71%)d12.14( 90.81%) 86. (0.00001) RY ( 9) C 4 s( 24.00%)p 0.11( 2.53%)d 3.06( 73.47%) 87. (0.00000) RY (10) C 4 s( 30.79%)p 0.05( 1.43%)d 2.20( 67.78%) 88. (0.00310) RY ( 1) C 5 s( 0.47%)p99.99( 91.11%)d17.97( 8.42%) 0.0000 -0.0145 0.0653 -0.0144 -0.0089 -0.0115 0.0172 0.8229 0.0199 0.4828 0.1658 -0.0116 -0.1847 0.1089 0.1028 89. (0.00155) RY ( 2) C 5 s( 3.51%)p22.06( 77.45%)d 5.42( 19.04%) 0.0000 0.0079 0.1869 -0.0106 0.0134 0.0494 0.0011 -0.4748 0.0188 0.7390 -0.2213 0.1985 -0.2150 -0.0265 0.2346 90. (0.00116) RY ( 3) C 5 s( 4.62%)p18.47( 85.27%)d 2.19( 10.11%) 0.0000 -0.0035 0.2147 0.0075 0.0144 -0.9153 0.0112 -0.1039 -0.0044 0.0615 0.1146 -0.1447 0.0248 0.2365 -0.1026 91. (0.00042) RY ( 4) C 5 s( 6.41%)p 0.33( 2.12%)d14.28( 91.48%) 0.0000 0.0012 0.2508 -0.0341 0.0061 0.1153 -0.0078 -0.0011 -0.0133 0.0871 -0.2384 -0.8972 0.0400 -0.2223 0.0439 92. (0.00021) RY ( 5) C 5 s( 67.38%)p 0.04( 2.70%)d 0.44( 29.92%) 0.0000 0.0004 0.7905 -0.2213 0.0121 0.0527 -0.0070 0.0860 -0.0009 -0.1290 0.1081 0.2885 0.0725 -0.4025 -0.1922 93. (0.00006) RY ( 6) C 5 s( 19.62%)p 0.26( 5.04%)d 3.84( 75.34%) 94. (0.00001) RY ( 7) C 5 s( 63.58%)p 0.12( 7.51%)d 0.45( 28.91%) 95. (0.00001) RY ( 8) C 5 s( 6.43%)p 0.14( 0.87%)d14.42( 92.70%) 96. (0.00001) RY ( 9) C 5 s( 20.89%)p 0.71( 14.87%)d 3.07( 64.24%) 97. (0.00000) RY (10) C 5 s( 7.10%)p 1.87( 13.32%)d11.20( 79.58%) 98. (0.00369) RY ( 1) C 6 s( 2.25%)p40.08( 90.26%)d 3.32( 7.49%) 0.0000 -0.0153 0.1493 -0.0021 -0.0304 -0.7664 0.0018 0.0873 -0.0184 -0.5534 0.0018 -0.0178 -0.0206 -0.1636 0.2176 99. (0.00124) RY ( 2) C 6 s( 3.59%)p20.09( 72.07%)d 6.79( 24.35%) 0.0000 0.0154 0.1871 -0.0246 0.0089 0.5296 0.0005 0.0659 -0.0100 -0.6600 0.0206 -0.1197 -0.0712 0.3700 0.2945 100. (0.00067) RY ( 3) C 6 s( 0.36%)p99.99( 90.17%)d26.53( 9.47%) 0.0000 -0.0006 0.0597 -0.0020 0.0016 0.0058 -0.0180 0.9379 -0.0026 0.1472 -0.0751 -0.0148 0.2851 0.0674 0.0548 101. (0.00030) RY ( 4) C 6 s( 75.54%)p 0.08( 5.81%)d 0.25( 18.65%) 0.0000 -0.0033 0.8567 -0.1466 0.0144 -0.1225 0.0009 -0.0539 -0.0007 0.2000 -0.0421 -0.0435 -0.1307 0.2895 -0.2864 102. (0.00020) RY ( 5) C 6 s( 3.05%)p 0.68( 2.06%)d31.06( 94.88%) 0.0000 0.0025 0.1540 -0.0827 -0.0028 0.0481 -0.0016 -0.1281 0.0032 -0.0436 0.7306 -0.0312 0.6329 -0.1126 -0.0295 103. (0.00010) RY ( 6) C 6 s( 10.61%)p 0.89( 9.49%)d 7.53( 79.90%) 0.0000 -0.0085 -0.1746 0.2748 0.0114 -0.2146 -0.0195 0.1092 -0.0088 0.1907 0.5649 0.0870 -0.4175 0.5210 0.1629 104. (0.00008) RY ( 7) C 6 s( 6.41%)p 2.14( 13.69%)d12.46( 79.90%) 105. (0.00001) RY ( 8) C 6 s( 6.51%)p 0.52( 3.41%)d13.85( 90.09%) 106. (0.00001) RY ( 9) C 6 s( 12.70%)p 0.71( 9.04%)d 6.16( 78.26%) 107. (0.00000) RY (10) C 6 s( 79.03%)p 0.05( 4.23%)d 0.21( 16.74%) 108. (0.00120) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 109. (0.00171) RY ( 1) H 8 s(100.00%) -0.0029 1.0000 110. (0.00166) RY ( 1) H 9 s(100.00%) -0.0033 1.0000 111. (0.00127) RY ( 1) H 10 s(100.00%) -0.0020 1.0000 112. (0.00134) RY ( 1) H 11 s(100.00%) -0.0027 1.0000 113. (0.00260) RY ( 1) C 12 s( 0.01%)p99.99( 92.60%)d99.99( 7.39%) 0.0000 0.0028 0.0103 -0.0030 -0.0010 -0.0075 -0.0208 -0.9609 0.0004 0.0458 0.2681 -0.0034 -0.0038 -0.0305 -0.0321 114. (0.00060) RY ( 2) C 12 s( 0.06%)p99.99( 32.06%)d99.99( 67.88%) 0.0000 -0.0003 0.0253 -0.0026 0.0002 0.0419 -0.0004 -0.0203 -0.0229 -0.5638 0.0375 0.7735 -0.2735 0.0008 0.0650 115. (0.00032) RY ( 3) C 12 s( 39.40%)p 1.48( 58.24%)d 0.06( 2.36%) 0.0000 -0.0112 0.6188 -0.1049 -0.0146 0.7618 0.0048 0.0110 0.0002 0.0409 0.0499 -0.0265 0.0332 0.1307 0.0469 116. (0.00003) RY ( 4) C 12 s( 50.71%)p 0.64( 32.30%)d 0.34( 16.99%) 117. (0.00002) RY ( 5) C 12 s( 9.68%)p 4.09( 39.63%)d 5.24( 50.69%) 118. (0.00001) RY ( 6) C 12 s( 68.15%)p 0.09( 6.21%)d 0.38( 25.64%) 119. (0.00000) RY ( 7) C 12 s( 5.82%)p 1.34( 7.78%)d14.84( 86.40%) 120. (0.00000) RY ( 8) C 12 s( 13.30%)p 0.84( 11.19%)d 5.68( 75.52%) 121. (0.00000) RY ( 9) C 12 s( 6.26%)p 2.63( 16.44%)d12.35( 77.30%) 122. (0.00000) RY (10) C 12 s( 6.62%)p 0.58( 3.85%)d13.53( 89.53%) 123. (0.00127) RY ( 1) H 13 s(100.00%) -0.0021 1.0000 124. (0.00128) RY ( 1) H 14 s(100.00%) -0.0021 1.0000 125. (0.00095) RY ( 1) H 15 s(100.00%) -0.0008 1.0000 126. (0.00178) RY ( 1) H 16 s(100.00%) -0.0035 1.0000 127. (0.00150) RY ( 1) H 17 s(100.00%) -0.0026 1.0000 128. (0.00169) RY ( 1) H 18 s(100.00%) -0.0028 1.0000 129. (0.00124) RY ( 1) H 19 s(100.00%) -0.0017 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. BD ( 1) C 1- C 2 75.2 357.9 75.1 356.7 1.2 105.1 179.1 1.1 9. BD ( 1) C 1- C 6 64.7 120.1 64.2 122.0 1.8 115.7 298.2 1.8 16. BD ( 2) C 3- C 4 94.0 121.6 5.8 112.1 88.3 3.2 86.1 88.6 17. BD ( 1) C 3- C 12 88.3 359.5 88.6 0.7 1.3 -- -- -- 20. BD ( 1) C 5- C 6 73.0 243.6 72.7 242.3 1.3 107.0 64.9 1.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. BD ( 1) C 1- C 2 32. BD*( 1) C 2- C 3 0.68 0.94 0.022 8. BD ( 1) C 1- C 2 37. BD*( 1) C 3- C 12 2.23 0.94 0.041 8. BD ( 1) C 1- C 2 43. BD*( 1) C 6- H 7 1.63 0.97 0.035 8. BD ( 1) C 1- C 2 68. RY ( 1) C 3 0.55 1.74 0.028 8. BD ( 1) C 1- C 2 98. RY ( 1) C 6 0.91 1.61 0.034 9. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 17 1.57 0.95 0.035 9. BD ( 1) C 1- C 6 42. BD*( 1) C 5- H 10 1.57 0.96 0.035 9. BD ( 1) C 1- C 6 58. RY ( 1) C 2 0.67 1.48 0.028 9. BD ( 1) C 1- C 6 88. RY ( 1) C 5 0.69 1.46 0.028 10. BD ( 1) C 1- H 18 33. BD*( 1) C 2- H 16 2.50 0.90 0.042 10. BD ( 1) C 1- H 18 44. BD*( 1) C 6- H 8 2.60 0.91 0.043 11. BD ( 1) C 1- H 19 32. BD*( 1) C 2- C 3 2.75 0.89 0.044 11. BD ( 1) C 1- H 19 40. BD*( 1) C 5- C 6 2.78 0.85 0.043 12. BD ( 1) C 2- C 3 31. BD*( 1) C 1- H 19 1.25 0.98 0.031 12. BD ( 1) C 2- C 3 34. BD*( 1) C 2- H 17 0.52 0.97 0.020 12. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 1.82 1.21 0.042 12. BD ( 1) C 2- C 3 39. BD*( 1) C 4- H 11 2.61 1.00 0.046 12. BD ( 1) C 2- C 3 47. BD*( 1) C 12- H 15 1.03 0.97 0.028 12. BD ( 1) C 2- C 3 48. RY ( 1) C 1 0.84 1.62 0.033 12. BD ( 1) C 2- C 3 78. RY ( 1) C 4 0.91 1.76 0.036 12. BD ( 1) C 2- C 3 113. RY ( 1) C 12 0.90 1.33 0.031 13. BD ( 1) C 2- H 16 30. BD*( 1) C 1- H 18 2.32 0.91 0.041 13. BD ( 1) C 2- H 16 35. BD*( 1) C 3- C 4 0.84 1.15 0.028 13. BD ( 1) C 2- H 16 36. BD*( 2) C 3- C 4 4.71 0.53 0.045 13. BD ( 1) C 2- H 16 48. RY ( 1) C 1 0.50 1.56 0.025 14. BD ( 1) C 2- H 17 29. BD*( 1) C 1- C 6 2.75 0.85 0.043 14. BD ( 1) C 2- H 17 35. BD*( 1) C 3- C 4 2.05 1.15 0.043 14. BD ( 1) C 2- H 17 36. BD*( 2) C 3- C 4 2.70 0.53 0.034 14. BD ( 1) C 2- H 17 49. RY ( 2) C 1 0.55 1.48 0.025 15. BD ( 1) C 3- C 4 32. BD*( 1) C 2- C 3 1.79 1.03 0.038 15. BD ( 1) C 3- C 4 37. BD*( 1) C 3- C 12 1.79 1.03 0.038 15. BD ( 1) C 3- C 4 38. BD*( 1) C 4- C 5 1.45 1.04 0.035 15. BD ( 1) C 3- C 4 39. BD*( 1) C 4- H 11 1.54 1.08 0.036 15. BD ( 1) C 3- C 4 88. RY ( 1) C 5 0.69 1.56 0.029 15. BD ( 1) C 3- C 4 113. RY ( 1) C 12 0.68 1.41 0.028 16. BD ( 2) C 3- C 4 33. BD*( 1) C 2- H 16 3.00 0.69 0.041 16. BD ( 2) C 3- C 4 34. BD*( 1) C 2- H 17 1.75 0.70 0.031 16. BD ( 2) C 3- C 4 41. BD*( 1) C 5- H 9 3.24 0.70 0.042 16. BD ( 2) C 3- C 4 42. BD*( 1) C 5- H 10 1.76 0.71 0.031 16. BD ( 2) C 3- C 4 45. BD*( 1) C 12- H 13 2.66 0.69 0.038 16. BD ( 2) C 3- C 4 46. BD*( 1) C 12- H 14 2.91 0.69 0.040 16. BD ( 2) C 3- C 4 114. RY ( 2) C 12 0.51 1.91 0.028 17. BD ( 1) C 3- C 12 28. BD*( 1) C 1- C 2 1.42 0.92 0.032 17. BD ( 1) C 3- C 12 35. BD*( 1) C 3- C 4 2.03 1.22 0.044 17. BD ( 1) C 3- C 12 38. BD*( 1) C 4- C 5 3.14 0.96 0.049 17. BD ( 1) C 3- C 12 58. RY ( 1) C 2 0.59 1.50 0.027 17. BD ( 1) C 3- C 12 78. RY ( 1) C 4 1.38 1.77 0.044 18. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 1.73 1.21 0.041 18. BD ( 1) C 4- C 5 37. BD*( 1) C 3- C 12 3.51 0.95 0.052 18. BD ( 1) C 4- C 5 42. BD*( 1) C 5- H 10 0.51 0.97 0.020 18. BD ( 1) C 4- C 5 43. BD*( 1) C 6- H 7 1.40 0.98 0.033 18. BD ( 1) C 4- C 5 68. RY ( 1) C 3 1.47 1.76 0.045 18. BD ( 1) C 4- C 5 69. RY ( 2) C 3 0.71 1.45 0.029 18. BD ( 1) C 4- C 5 98. RY ( 1) C 6 0.72 1.63 0.031 19. BD ( 1) C 4- H 11 32. BD*( 1) C 2- C 3 5.45 0.90 0.062 19. BD ( 1) C 4- H 11 35. BD*( 1) C 3- C 4 1.08 1.16 0.032 19. BD ( 1) C 4- H 11 40. BD*( 1) C 5- C 6 2.23 0.86 0.039 19. BD ( 1) C 4- H 11 68. RY ( 1) C 3 1.29 1.71 0.042 20. BD ( 1) C 5- C 6 31. BD*( 1) C 1- H 19 1.65 0.97 0.036 20. BD ( 1) C 5- C 6 38. BD*( 1) C 4- C 5 0.59 0.94 0.021 20. BD ( 1) C 5- C 6 39. BD*( 1) C 4- H 11 1.90 0.98 0.039 20. BD ( 1) C 5- C 6 48. RY ( 1) C 1 0.94 1.61 0.035 21. BD ( 1) C 5- H 9 35. BD*( 1) C 3- C 4 0.71 1.15 0.025 21. BD ( 1) C 5- H 9 36. BD*( 2) C 3- C 4 4.47 0.53 0.043 21. BD ( 1) C 5- H 9 44. BD*( 1) C 6- H 8 2.34 0.91 0.041 21. BD ( 1) C 5- H 9 79. RY ( 2) C 4 0.92 1.27 0.031 21. BD ( 1) C 5- H 9 98. RY ( 1) C 6 0.50 1.56 0.025 22. BD ( 1) C 5- H 10 29. BD*( 1) C 1- C 6 2.74 0.85 0.043 22. BD ( 1) C 5- H 10 35. BD*( 1) C 3- C 4 1.96 1.15 0.042 22. BD ( 1) C 5- H 10 36. BD*( 2) C 3- C 4 2.54 0.53 0.033 23. BD ( 1) C 6- H 7 28. BD*( 1) C 1- C 2 2.80 0.85 0.044 23. BD ( 1) C 6- H 7 38. BD*( 1) C 4- C 5 2.66 0.90 0.044 24. BD ( 1) C 6- H 8 30. BD*( 1) C 1- H 18 2.61 0.91 0.043 24. BD ( 1) C 6- H 8 41. BD*( 1) C 5- H 9 2.45 0.90 0.042 25. BD ( 1) C 12- H 13 35. BD*( 1) C 3- C 4 1.49 1.16 0.037 25. BD ( 1) C 12- H 13 36. BD*( 2) C 3- C 4 3.70 0.54 0.040 25. BD ( 1) C 12- H 13 69. RY ( 2) C 3 0.84 1.39 0.030 26. BD ( 1) C 12- H 14 35. BD*( 1) C 3- C 4 1.31 1.16 0.035 26. BD ( 1) C 12- H 14 36. BD*( 2) C 3- C 4 3.86 0.54 0.041 27. BD ( 1) C 12- H 15 32. BD*( 1) C 2- C 3 3.43 0.90 0.050 27. BD ( 1) C 12- H 15 70. RY ( 3) C 3 0.55 1.40 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17559 2. CR ( 1) C 2 1.99999 -10.17835 3. CR ( 1) C 3 2.00000 -10.17998 4. CR ( 1) C 4 2.00000 -10.16858 5. CR ( 1) C 5 1.99999 -10.17772 6. CR ( 1) C 6 1.99999 -10.17508 7. CR ( 1) C 12 1.99999 -10.17407 8. BD ( 1) C 1- C 2 1.98420 -0.49694 37(v),43(v),98(v),32(g) 68(v) 9. BD ( 1) C 1- C 6 1.98567 -0.49604 34(v),42(v),88(v),58(v) 10. BD ( 1) C 1- H 18 1.98210 -0.44738 44(v),33(v) 11. BD ( 1) C 1- H 19 1.98315 -0.45039 40(v),32(v) 12. BD ( 1) C 2- C 3 1.97673 -0.50958 39(v),35(g),31(v),47(v) 78(v),113(v),48(v),34(g) 13. BD ( 1) C 2- H 16 1.97223 -0.44874 36(v),30(v),35(v),48(v) 14. BD ( 1) C 2- H 17 1.97653 -0.45043 29(v),36(v),35(v),49(v) 15. BD ( 1) C 3- C 4 1.98207 -0.59009 32(g),37(g),39(g),38(g) 88(v),113(v) 16. BD ( 2) C 3- C 4 1.94421 -0.24330 41(v),33(v),46(v),45(v) 42(v),34(v),114(v) 17. BD ( 1) C 3- C 12 1.98277 -0.51720 38(v),35(g),28(v),78(v) 58(v) 18. BD ( 1) C 4- C 5 1.98173 -0.51050 37(v),35(g),68(v),43(v) 98(v),69(v),42(g) 19. BD ( 1) C 4- H 11 1.98008 -0.45890 32(v),40(v),68(v),35(g) 20. BD ( 1) C 5- C 6 1.98433 -0.49589 39(v),31(v),48(v),38(g) 21. BD ( 1) C 5- H 9 1.97228 -0.44751 36(v),44(v),79(v),35(v) 98(v) 22. BD ( 1) C 5- H 10 1.97615 -0.44929 29(v),36(v),35(v) 23. BD ( 1) C 6- H 7 1.98317 -0.45018 28(v),38(v) 24. BD ( 1) C 6- H 8 1.98217 -0.44712 30(v),41(v) 25. BD ( 1) C 12- H 13 1.98175 -0.45624 36(v),35(v),69(v) 26. BD ( 1) C 12- H 14 1.98193 -0.45627 36(v),35(v) 27. BD ( 1) C 12- H 15 1.99053 -0.45832 32(v),70(v) ------ non-Lewis ---------------------------------- 28. BD*( 1) C 1- C 2 0.01210 0.39996 29. BD*( 1) C 1- C 6 0.01533 0.39827 30. BD*( 1) C 1- H 18 0.01432 0.45920 31. BD*( 1) C 1- H 19 0.01045 0.46931 32. BD*( 1) C 2- C 3 0.02573 0.43837 33. BD*( 1) C 2- H 16 0.01777 0.44869 34. BD*( 1) C 2- H 17 0.01390 0.45713 35. BD*( 1) C 3- C 4 0.01819 0.70049 36. BD*( 2) C 3- C 4 0.08163 0.08171 37. BD*( 1) C 3- C 12 0.01588 0.44157 38. BD*( 1) C 4- C 5 0.01592 0.44761 39. BD*( 1) C 4- H 11 0.01501 0.48704 40. BD*( 1) C 5- C 6 0.01300 0.39882 41. BD*( 1) C 5- H 9 0.01822 0.45245 42. BD*( 1) C 5- H 10 0.01292 0.46189 43. BD*( 1) C 6- H 7 0.01055 0.47018 44. BD*( 1) C 6- H 8 0.01435 0.45980 45. BD*( 1) C 12- H 13 0.01059 0.45024 46. BD*( 1) C 12- H 14 0.01085 0.45032 47. BD*( 1) C 12- H 15 0.00532 0.46345 48. RY ( 1) C 1 0.00378 1.11319 49. RY ( 2) C 1 0.00127 1.03351 50. RY ( 3) C 1 0.00071 0.79363 51. RY ( 4) C 1 0.00032 1.67200 52. RY ( 5) C 1 0.00020 1.89296 53. RY ( 6) C 1 0.00009 2.14867 54. RY ( 7) C 1 0.00008 2.29423 55. RY ( 8) C 1 0.00001 2.13388 56. RY ( 9) C 1 0.00001 1.87954 57. RY (10) C 1 0.00000 3.50013 58. RY ( 1) C 2 0.00319 0.98377 59. RY ( 2) C 2 0.00170 1.09470 60. RY ( 3) C 2 0.00100 0.94360 61. RY ( 4) C 2 0.00038 1.91534 62. RY ( 5) C 2 0.00023 1.81770 63. RY ( 6) C 2 0.00004 2.03771 64. RY ( 7) C 2 0.00002 2.63121 65. RY ( 8) C 2 0.00001 2.27471 66. RY ( 9) C 2 0.00001 2.23091 67. RY (10) C 2 0.00000 2.66373 68. RY ( 1) C 3 0.00363 1.24772 69. RY ( 2) C 3 0.00301 0.93668 70. RY ( 3) C 3 0.00275 0.94254 71. RY ( 4) C 3 0.00035 2.23426 72. RY ( 5) C 3 0.00022 1.85296 73. RY ( 6) C 3 0.00017 2.22588 74. RY ( 7) C 3 0.00007 2.01211 75. RY ( 8) C 3 0.00004 1.87266 76. RY ( 9) C 3 0.00001 3.07486 77. RY (10) C 3 0.00000 2.64698 78. RY ( 1) C 4 0.00390 1.25304 79. RY ( 2) C 4 0.00191 0.81837 80. RY ( 3) C 4 0.00129 0.80587 81. RY ( 4) C 4 0.00026 1.47509 82. RY ( 5) C 4 0.00013 2.19624 83. RY ( 6) C 4 0.00006 1.83313 84. RY ( 7) C 4 0.00002 2.70282 85. RY ( 8) C 4 0.00001 2.09346 86. RY ( 9) C 4 0.00001 2.37190 87. RY (10) C 4 0.00000 2.94531 88. RY ( 1) C 5 0.00310 0.96543 89. RY ( 2) C 5 0.00155 1.05433 90. RY ( 3) C 5 0.00116 0.83245 91. RY ( 4) C 5 0.00042 1.93406 92. RY ( 5) C 5 0.00021 1.79777 93. RY ( 6) C 5 0.00006 2.43965 94. RY ( 7) C 5 0.00001 3.05353 95. RY ( 8) C 5 0.00001 2.20331 96. RY ( 9) C 5 0.00001 2.34170 97. RY (10) C 5 0.00000 1.86009 98. RY ( 1) C 6 0.00369 1.11527 99. RY ( 2) C 6 0.00124 1.03521 100. RY ( 3) C 6 0.00067 0.79783 101. RY ( 4) C 6 0.00030 1.70537 102. RY ( 5) C 6 0.00020 1.90196 103. RY ( 6) C 6 0.00010 2.21514 104. RY ( 7) C 6 0.00008 2.10633 105. RY ( 8) C 6 0.00001 1.91956 106. RY ( 9) C 6 0.00001 2.03966 107. RY (10) C 6 0.00000 3.59360 108. RY ( 1) H 7 0.00120 0.65930 109. RY ( 1) H 8 0.00171 0.67942 110. RY ( 1) H 9 0.00166 0.67869 111. RY ( 1) H 10 0.00127 0.66654 112. RY ( 1) H 11 0.00134 0.62757 113. RY ( 1) C 12 0.00260 0.82144 114. RY ( 2) C 12 0.00060 1.66190 115. RY ( 3) C 12 0.00032 0.90847 116. RY ( 4) C 12 0.00003 1.83560 117. RY ( 5) C 12 0.00002 1.54127 118. RY ( 6) C 12 0.00001 2.72390 119. RY ( 7) C 12 0.00000 2.18210 120. RY ( 8) C 12 0.00000 2.25664 121. RY ( 9) C 12 0.00000 1.77312 122. RY (10) C 12 0.00000 2.10860 123. RY ( 1) H 13 0.00127 0.67470 124. RY ( 1) H 14 0.00128 0.67756 125. RY ( 1) H 15 0.00095 0.67643 126. RY ( 1) H 16 0.00178 0.68433 127. RY ( 1) H 17 0.00150 0.67846 128. RY ( 1) H 18 0.00169 0.67947 129. RY ( 1) H 19 0.00124 0.65897 ------------------------------- Total Lewis 53.58377 ( 99.2292%) Valence non-Lewis 0.35202 ( 0.6519%) Rydberg non-Lewis 0.06421 ( 0.1189%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2972436 words of 99937547 available 55 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 70 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.41623, f(w)=0.89243 converged after 70 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.41623 0.01285 0.89243 0.92991 0.92991 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3. C 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. C 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. C 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. H 0 0 8. H 0 0 9. H 0 0 10. H 0 0 11. H 0 0 12. C 0 0 13. H 0 0 14. H 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 80.79 2 0.84 ( C 3- C 4), C 3- C 12, ( C 12- H 13), C 4 3 0.83 ( C 3- C 4), C 3- C 12, ( C 12- H 14), C 4 4 0.70 ( C 3- C 4), C 4- C 5, ( C 5- H 9), C 3 5 0.70 C 2- C 3, ( C 2- H 16), ( C 3- C 4), C 4 6 0.69 ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 3 7 0.68 C 2- C 3, ( C 2- H 17), ( C 3- C 4), C 4 8 0.65 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 9 0.65 C 1- C 2, ( C 1- H 18), ( C 2- H 16), H 16 10 0.62 C 1- C 2, ( C 1- H 18), ( C 2- H 16), H 18 11 0.62 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 12 0.62 ( C 3- C 4), C 3- C 12, ( C 12- H 14), H 14 13 0.60 ( C 3- C 4), C 3- C 12, ( C 12- H 13), H 13 14 0.44 C 2- C 3, ( C 2- H 17), ( C 3- C 4), H 17 15 0.43 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 16 0.42 C 1- C 2, ( C 1- C 6), ( C 2- H 17), C 6 17 0.41 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 18 0.39 ( C 1- C 2), C 2- C 3, ( C 3- C 12), C 12 19 0.39 ( C 2- C 3), C 3- C 12, ( C 12- H 15), C 2 20 0.38 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 21 0.38 C 1- C 6, ( C 1- H 19), ( C 5- C 6), C 5 22 0.38 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3 23 0.37 ( C 2- C 3), C 3- C 4, ( C 4- H 11), C 2 24 0.37 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 25 0.36 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 26 0.36 ( C 2- C 3), C 3- C 12, ( C 12- H 15), H 15 27 0.35 C 4- C 5, ( C 4- H 11), ( C 5- C 6), H 11 28 0.35 C 1- C 6, ( C 1- H 19), ( C 5- C 6), H 19 29 0.34 ( C 3- C 4), C 4- C 5, ( C 5- H 9), H 9 30 0.33 C 1- C 2, ( C 1- C 6), ( C 2- H 17), H 17 31 0.33 C 3- C 4, ( C 3- C 12), ( C 4- C 5), C 12 32 0.32 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 33 0.32 C 2- C 3, ( C 2- H 16), ( C 3- C 4), H 16 34 0.31 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 35 0.31 ( C 1- C 2), C 2- C 3, ( C 3- C 12), C 1 36 0.30 C 3- C 4, ( C 3- C 12), ( C 4- C 5), C 5 37 0.28 ( C 2- C 3), C 3- C 4, ( C 4- H 11), H 11 38 0.28 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 39 0.27 C 1- C 2, ( C 1- H 19), ( C 2- C 3), H 19 40 0.24 ( C 2- C 3), ( C 3- C 4), C 2, C 3 41 0.24 ( C 3- C 4), ( C 4- C 5), C 3, C 4 42 0.21 ( C 3- C 4), ( C 4- C 5), C 4, C 5 43 0.20 ( C 3- C 4), ( C 4- H 11), C 4, H 11 44 0.17 C 1- C 6, ( C 1- H 18), ( C 6- H 8), H 8 45 0.17 ( C 3- C 4), ( C 4- H 11), C 3, C 4 46 0.17 C 1- C 6, ( C 1- H 18), ( C 6- H 8), H 18 47 0.16 ( C 3- C 4), ( C 3- C 12), C 3, C 4 48 0.16 ( C 2- C 3), ( C 3- C 4), C 3, C 4 49 0.15 ( C 3- C 4), ( C 3- C 12), C 3, C 12 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0074 1.0125 0.0000 0.0000 0.0000 1.0028 0.0000 0.0000 0.0000 c --- 0.9764 0.0000 0.0000 0.0000 0.9842 0.0000 0.0000 0.0000 i --- 0.0361 0.0000 0.0000 0.0000 0.0186 0.0000 0.0000 0.0000 2. C t 1.0125 0.0138 1.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9764 --- 0.9724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0361 --- 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0038 0.0288 1.9260 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9724 --- 1.8826 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0315 --- 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.9260 0.0456 1.0112 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.8826 --- 0.9717 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0433 --- 0.0395 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0112 0.0089 1.0121 0.0000 0.0000 0.9770 c 0.0000 0.0000 0.0000 0.9717 --- 0.9797 0.0000 0.0000 0.7424 i 0.0000 0.0000 0.0000 0.0395 --- 0.0324 0.0000 0.0000 0.2346 6. C t 1.0028 0.0000 0.0000 0.0000 1.0121 0.0078 0.9864 0.9839 0.0000 c 0.9842 0.0000 0.0000 0.0000 0.9797 --- 0.7504 0.7549 0.0000 i 0.0186 0.0000 0.0000 0.0000 0.0324 --- 0.2361 0.2290 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9864 0.0060 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7504 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2361 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 0.0000 0.0079 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7549 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2290 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9770 0.0000 0.0000 0.0000 0.0099 c 0.0000 0.0000 0.0000 0.0000 0.7424 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2346 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9817 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7426 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2391 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7611 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2215 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 1.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.9772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7546 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2294 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9772 0.9813 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7425 0.7439 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2347 0.2375 0.0000 3. C t 0.0000 0.0000 1.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0087 0.9856 0.9855 0.9926 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.7526 0.7529 0.7571 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.2330 0.2327 0.2355 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9856 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7526 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2330 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9855 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7529 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2327 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9926 0.0000 0.0000 0.0036 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7571 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2355 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9863 c 0.7499 i 0.2364 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. C t 0.0000 c 0.0000 i 0.0000 13. H t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0061 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9856 3.4652 0.5204 2. C 3.9749 3.4351 0.5397 3. C 3.9497 3.8348 0.1148 4. C 3.9198 3.6155 0.3043 5. C 3.9820 3.4365 0.5455 6. C 3.9853 3.4693 0.5161 7. H 0.9864 0.7504 0.2361 8. H 0.9839 0.7549 0.2290 9. H 0.9770 0.7424 0.2346 10. H 0.9817 0.7426 0.2391 11. H 0.9826 0.7611 0.2215 12. C 3.9836 3.2424 0.7412 13. H 0.9856 0.7526 0.2330 14. H 0.9855 0.7529 0.2327 15. H 0.9926 0.7571 0.2355 16. H 0.9772 0.7425 0.2347 17. H 0.9813 0.7439 0.2375 18. H 0.9839 0.7546 0.2294 19. H 0.9863 0.7499 0.2364 $NRTSTR STR ! Wgt = 80.79% BOND S 1 2 S 1 6 S 1 18 S 1 19 S 2 3 S 2 16 S 2 17 D 3 4 S 3 12 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 12 13 S 12 14 S 12 15 END END $END Maximum scratch memory used by NBO was 3270045 words (24.95 MB) Maximum scratch memory used by G09NBO was 93696 words (0.71 MB) Read Unf file /scratch/webmo-13362/153704/Gau-3895.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C7H12 cyclohexene NAtoms= 19 NBasis= 129 NBsUse= 129 ICharg= 0 Multip= 1 NE= 54 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -273.967994358 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C7H12\BESSELMAN\15-Sep-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 7H12 cyclohexene\\0,1\C\C,1,1.535997923\C,2,1.516163444,1,113.0553082\ C,3,1.340215901,2,121.6316147,1,14.54088994,0\C,4,1.509538565,3,124.55 48125,2,1.17820159,0\C,1,1.533183596,2,110.8508757,3,-44.84023301,0\H, 6,1.096957333,1,110.7720069,2,-177.0413237,0\H,6,1.099103135,1,109.074 8941,2,-59.79696919,0\H,5,1.102303369,6,109.8465953,1,77.98916664,0\H, 5,1.099134686,6,110.1113875,1,-166.4679609,0\H,4,1.090559742,5,116.560 821,6,-165.7550575,0\C,3,1.50720522,4,122.214629,5,-178.414146,0\H,12, 1.099541439,3,111.1415731,4,122.139525,0\H,12,1.099295288,3,111.272256 7,4,-119.5504438,0\H,12,1.094904378,3,111.8394083,4,1.43007339,0\H,2,1 .102388016,1,109.950374,6,77.22196099,0\H,2,1.099886184,1,109.9722334, 6,-167.402004,0\H,1,1.099139591,2,109.2369034,3,75.37688215,0\H,1,1.09 7015461,2,110.0819005,3,-167.7810667,0\\Version=EM64L-G09RevD.01\State =1-A\HF=-273.9679944\RMSD=9.256e-09\Dipole=-0.0837356,-0.0012962,-0.01 17327\Quadrupole=0.3448784,-0.6341691,0.2892907,0.1245564,-0.2602911,- 0.2246452\PG=C01 [X(C7H12)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 1 minutes 21.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Sep 15 19:34:08 2017.