Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385896/Gau-14577.inp" -scrdir="/scratch/webmo-13362/385896/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14578. 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 24-Jun-2019 ****************************************** ------------------------------------------------------------------ #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; ---------------------------------- C8H16 (Z)-3,4-dimethyl-3-hexene C2 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 C 4 B11 3 A10 2 D9 0 H 12 B12 4 A11 3 D10 0 H 12 B13 4 A12 3 D11 0 H 12 B14 4 A13 3 D12 0 C 3 B15 2 A14 1 D13 0 H 16 B16 3 A15 2 D14 0 H 16 B17 3 A16 2 D15 0 H 16 B18 3 A17 2 D16 0 H 2 B19 1 A18 3 D17 0 H 2 B20 1 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54048 B2 1.52241 B3 1.3487 B4 1.52241 B5 1.54048 B6 1.09576 B7 1.09616 B8 1.09651 B9 1.09915 B10 1.09453 B11 1.51363 B12 1.09979 B13 1.09843 B14 1.09139 B15 1.51363 B16 1.09139 B17 1.09979 B18 1.09843 B19 1.09453 B20 1.09915 B21 1.09616 B22 1.09651 B23 1.09576 A1 113.31051 A2 122.7208 A3 122.7208 A4 113.31051 A5 110.95579 A6 111.4626 A7 111.05639 A8 108.53258 A9 111.29273 A10 124.45576 A11 110.73844 A12 110.52101 A13 114.09147 A14 112.82052 A15 114.09147 A16 110.73844 A17 110.52101 A18 109.06824 A19 108.57534 A20 111.4626 A21 111.05639 A22 110.95579 D1 95.31175 D2 0.23748 D3 95.31175 D4 -63.13478 D5 56.60796 D6 176.645 D7 -144.00574 D8 -28.03644 D9 179.56994 D10 111.84744 D11 -130.77209 D12 -9.90873 D13 -84.09108 D14 169.48197 D15 -68.76186 D16 48.61861 D17 124.56247 D18 -120.65832 D19 56.60796 D20 176.645 D21 -63.13478 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 1.540481 3 6 0 1.398140 0.000000 2.142920 4 6 0 2.026099 1.129808 2.527877 5 6 0 1.392195 2.508053 2.400073 6 6 0 0.695489 2.980598 3.690184 7 1 0 -0.141410 2.321749 3.947505 8 1 0 1.386290 2.982998 4.541279 9 1 0 0.304348 3.998640 3.576479 10 1 0 2.178250 3.231513 2.141493 11 1 0 0.675027 2.540622 1.573877 12 6 0 3.410141 1.174590 3.139019 13 1 0 4.124044 1.651713 2.451825 14 1 0 3.408494 1.785891 4.051634 15 1 0 3.810502 0.195415 3.407457 16 6 0 1.994111 -1.387735 2.243322 17 1 0 3.054836 -1.399549 2.499945 18 1 0 1.460602 -1.987212 2.995344 19 1 0 1.884625 -1.923660 1.290771 20 1 0 -0.586860 0.851895 1.898057 21 1 0 -0.531280 -0.896262 1.890619 22 1 0 0.561456 -0.851750 -0.401080 23 1 0 -1.021537 -0.059885 -0.393961 24 1 0 0.462415 0.912844 -0.391897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540481 0.000000 3 C 2.558691 1.522409 0.000000 4 C 3.430992 2.521209 1.348700 0.000000 5 C 3.740172 2.994568 2.521209 1.522409 0.000000 6 C 4.794280 3.740172 3.430992 2.558691 1.540481 7 H 4.581846 3.347279 3.319226 2.852045 2.186595 8 H 5.607432 4.452512 3.827603 2.810241 2.193256 9 H 5.373356 4.497447 4.386410 3.506307 2.188422 10 H 4.446734 3.943179 3.324342 2.142336 1.099155 11 H 3.063905 2.628980 2.702122 2.173915 1.094527 12 C 4.781439 3.945129 2.533776 1.513628 2.529085 13 H 5.074183 4.535024 3.202207 2.163224 2.863389 14 H 5.587752 4.594902 3.297593 2.159466 2.704558 15 H 5.115552 4.247789 2.730701 2.197918 3.494471 16 C 3.306778 2.529085 1.513628 2.533776 3.945129 17 H 4.188136 3.494471 2.197918 2.730701 4.247789 18 H 3.880007 2.863389 2.163224 3.202207 4.535024 19 H 2.986364 2.704558 2.159466 3.297593 4.594902 20 H 2.161654 1.094527 2.173915 2.702122 2.628980 21 H 2.158699 1.099155 2.142336 3.324342 3.943179 22 H 1.096164 2.193256 2.810241 3.827603 4.452512 23 H 1.096508 2.188422 3.506307 4.386410 4.497447 24 H 1.095762 2.186595 2.852045 3.319226 3.347279 6 7 8 9 10 6 C 0.000000 7 H 1.095762 0.000000 8 H 1.096164 1.767395 0.000000 9 H 1.096508 1.774351 1.770019 0.000000 10 H 2.158699 3.077364 2.539278 2.481770 0.000000 11 H 2.161654 2.519639 3.083353 2.504722 1.749056 12 C 3.306778 3.818787 3.054937 4.220495 2.596833 13 H 3.880007 4.569474 3.692347 4.622011 2.525507 14 H 2.986364 3.591629 2.400442 3.841582 2.692947 15 H 4.188136 4.520017 3.864320 5.175539 3.672166 16 C 4.781439 4.607055 4.975275 5.800486 4.624038 17 H 5.115552 5.114633 5.114470 6.153418 4.726904 18 H 5.074183 4.694699 5.205615 6.124138 5.336588 19 H 5.587752 5.402458 5.906728 6.541817 5.233140 20 H 3.063905 2.561081 3.927027 3.676052 3.656183 21 H 4.446734 3.839059 5.074617 5.244089 4.943988 22 H 5.607432 5.429116 6.309719 6.278006 5.074617 23 H 5.373356 5.029426 6.278006 5.830436 5.244089 24 H 4.581846 4.602176 5.429116 5.029426 3.839059 11 12 13 14 15 11 H 0.000000 12 C 3.434612 0.000000 13 H 3.668333 1.099791 0.000000 14 H 3.765732 1.098434 1.757670 0.000000 15 H 4.323565 1.091390 1.769844 1.762438 0.000000 16 C 4.197634 3.061523 3.717302 3.916934 2.675976 17 H 4.695321 2.675976 3.233531 3.560876 1.984570 18 H 4.810299 3.717302 4.542148 4.375653 3.233531 19 H 4.633907 3.916934 4.375653 4.868810 3.560876 20 H 2.132897 4.197634 4.810299 4.633907 4.695321 21 H 3.656183 4.624038 5.336588 5.233140 4.726904 22 H 3.927027 4.975275 5.205615 5.906728 5.114470 23 H 3.676052 5.800486 6.124138 6.541817 6.153418 24 H 2.561081 4.607055 4.694699 5.402458 5.114633 16 17 18 19 20 16 C 0.000000 17 H 1.091390 0.000000 18 H 1.099791 1.769844 0.000000 19 H 1.098434 1.762438 1.757670 0.000000 20 H 3.434612 4.323565 3.668333 3.765732 0.000000 21 H 2.596833 3.672166 2.525507 2.692947 1.749056 22 H 3.054937 3.864320 3.692347 2.400442 3.083353 23 H 4.220495 5.175539 4.622011 3.841582 2.504722 24 H 3.818787 4.520017 4.569474 3.591629 2.519639 21 22 23 24 21 H 0.000000 22 H 2.539278 0.000000 23 H 2.481770 1.770019 0.000000 24 H 3.077364 1.767395 1.774351 0.000000 Stoichiometry C8H16 Framework group C2[X(C8H16)] Deg. of freedom 34 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409861 1.938704 -1.265966 2 6 0 -0.000824 1.497284 -0.826824 3 6 0 0.000824 0.674349 0.453998 4 6 0 -0.000824 -0.674349 0.453998 5 6 0 0.000824 -1.497284 -0.826824 6 6 0 1.409861 -1.938704 -1.265966 7 1 0 2.036479 -1.071334 -1.502007 8 1 0 1.916664 -2.505900 -0.476653 9 1 0 1.363131 -2.576892 -2.156394 10 1 0 -0.613087 -2.394761 -0.666236 11 1 0 -0.476155 -0.954248 -1.648768 12 6 0 0.010083 -1.530728 1.702023 13 1 0 -0.944186 -2.065500 1.815728 14 1 0 0.787576 -2.303487 1.631975 15 1 0 0.191040 -0.973721 2.622963 16 6 0 -0.010083 1.530728 1.702023 17 1 0 -0.191040 0.973721 2.622963 18 1 0 0.944186 2.065500 1.815728 19 1 0 -0.787576 2.303487 1.631975 20 1 0 0.476155 0.954248 -1.648768 21 1 0 0.613087 2.394761 -0.666236 22 1 0 -1.916664 2.505900 -0.476653 23 1 0 -1.363131 2.576892 -2.156394 24 1 0 -2.036479 1.071334 -1.502007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3222570 1.4620372 1.0529012 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 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 **** 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 **** 24 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 76 symmetry adapted cartesian basis functions of A symmetry. There are 76 symmetry adapted cartesian basis functions of B symmetry. There are 76 symmetry adapted basis functions of A symmetry. There are 76 symmetry adapted basis functions of B symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 389.4448886730 Hartrees. NAtoms= 24 NActive= 24 NUniq= 12 SFac= 4.00D+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= 152 RedAO= T EigKep= 1.33D-03 NBF= 76 76 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 76 76 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. 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) = -314.481353389 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17741 -10.17733 -10.17719 -10.17650 -10.17207 Alpha occ. eigenvalues -- -10.17206 -10.17183 -10.17183 -0.81750 -0.76466 Alpha occ. eigenvalues -- -0.72939 -0.70076 -0.65385 -0.61570 -0.58905 Alpha occ. eigenvalues -- -0.48794 -0.47284 -0.44444 -0.42636 -0.41917 Alpha occ. eigenvalues -- -0.40607 -0.38924 -0.38776 -0.38512 -0.36709 Alpha occ. eigenvalues -- -0.36097 -0.35838 -0.34075 -0.33477 -0.32472 Alpha occ. eigenvalues -- -0.29974 -0.21551 Alpha virt. eigenvalues -- 0.03323 0.08535 0.10493 0.12314 0.13294 Alpha virt. eigenvalues -- 0.14252 0.15171 0.16006 0.16701 0.17113 Alpha virt. eigenvalues -- 0.17871 0.18628 0.19859 0.20797 0.21288 Alpha virt. eigenvalues -- 0.22034 0.24109 0.24797 0.25827 0.26086 Alpha virt. eigenvalues -- 0.26898 0.27630 0.36798 0.46508 0.49790 Alpha virt. eigenvalues -- 0.51216 0.52104 0.53192 0.55102 0.55596 Alpha virt. eigenvalues -- 0.58540 0.58846 0.60849 0.61616 0.62799 Alpha virt. eigenvalues -- 0.65314 0.67240 0.69810 0.70209 0.73464 Alpha virt. eigenvalues -- 0.76714 0.77443 0.80274 0.80943 0.82469 Alpha virt. eigenvalues -- 0.84015 0.85546 0.87997 0.88188 0.90297 Alpha virt. eigenvalues -- 0.90708 0.91126 0.92630 0.93597 0.94861 Alpha virt. eigenvalues -- 0.95313 0.97074 0.97957 0.99099 0.99552 Alpha virt. eigenvalues -- 1.01769 1.02649 1.05875 1.06187 1.14931 Alpha virt. eigenvalues -- 1.17485 1.23986 1.28871 1.37738 1.42004 Alpha virt. eigenvalues -- 1.47211 1.48173 1.48355 1.61852 1.66035 Alpha virt. eigenvalues -- 1.68565 1.74603 1.76005 1.78121 1.79677 Alpha virt. eigenvalues -- 1.86468 1.87619 1.89739 1.94539 1.94950 Alpha virt. eigenvalues -- 1.97892 2.00997 2.02711 2.03527 2.11418 Alpha virt. eigenvalues -- 2.12317 2.15516 2.16185 2.16295 2.25218 Alpha virt. eigenvalues -- 2.28358 2.30318 2.31726 2.32450 2.35919 Alpha virt. eigenvalues -- 2.38989 2.39163 2.41937 2.50240 2.53299 Alpha virt. eigenvalues -- 2.54387 2.60184 2.61427 2.68696 2.75422 Alpha virt. eigenvalues -- 2.92570 3.09130 4.10134 4.16002 4.22641 Alpha virt. eigenvalues -- 4.27078 4.36473 4.43839 4.50543 4.62915 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17741 -10.17733 -10.17719 -10.17650 -10.17207 1 1 C 1S 0.00842 0.01234 -0.00972 -0.00312 0.00061 2 2S 0.00005 0.00029 -0.00055 -0.00049 -0.00002 3 2PX -0.00003 -0.00005 0.00000 0.00000 0.00001 4 2PY 0.00005 0.00002 0.00010 0.00008 0.00000 5 2PZ -0.00010 0.00002 -0.00010 -0.00013 0.00002 6 3S 0.00365 0.00426 -0.00153 0.00141 0.00032 7 3PX 0.00123 0.00174 -0.00063 0.00018 0.00022 8 3PY -0.00068 -0.00075 -0.00021 -0.00047 -0.00010 9 3PZ 0.00102 0.00072 0.00019 0.00085 0.00015 10 4XX -0.00032 -0.00044 0.00025 -0.00002 -0.00001 11 4YY -0.00023 -0.00021 0.00008 -0.00008 -0.00002 12 4ZZ -0.00019 -0.00027 0.00007 -0.00006 0.00002 13 4XY 0.00002 0.00003 -0.00007 -0.00004 0.00000 14 4XZ 0.00000 0.00000 0.00007 0.00006 0.00004 15 4YZ 0.00002 0.00002 -0.00002 -0.00003 0.00000 16 2 C 1S 0.50174 0.69473 -0.49108 -0.10172 -0.00091 17 2S 0.02539 0.03540 -0.02481 -0.00498 0.00016 18 2PX -0.00007 -0.00007 0.00004 -0.00004 -0.00003 19 2PY 0.00012 -0.00006 0.00000 0.00003 0.00007 20 2PZ -0.00003 0.00003 -0.00010 -0.00006 0.00008 21 3S -0.00914 -0.01610 0.01065 0.00318 -0.00110 22 3PX 0.00117 0.00124 -0.00005 0.00089 0.00030 23 3PY -0.00032 0.00055 -0.00050 -0.00109 0.00006 24 3PZ 0.00031 -0.00132 0.00094 0.00058 -0.00042 25 4XX -0.00460 -0.00616 0.00439 0.00089 0.00007 26 4YY -0.00456 -0.00609 0.00438 0.00085 0.00001 27 4ZZ -0.00462 -0.00624 0.00425 0.00065 0.00004 28 4XY 0.00002 0.00004 0.00000 0.00001 0.00000 29 4XZ -0.00002 -0.00002 0.00001 0.00000 -0.00001 30 4YZ 0.00016 0.00012 0.00005 0.00013 0.00002 31 3 C 1S 0.49080 0.10170 0.50154 0.69462 0.01932 32 2S 0.02408 0.00520 0.02474 0.03509 0.00101 33 2PX -0.00007 -0.00005 -0.00004 -0.00006 -0.00002 34 2PY 0.00033 -0.00014 0.00029 -0.00019 0.00011 35 2PZ 0.00012 0.00005 -0.00014 -0.00005 0.00012 36 3S -0.00433 -0.00100 -0.00718 -0.01767 -0.00284 37 3PX 0.00010 -0.00009 0.00030 0.00006 0.00003 38 3PY -0.00101 0.00355 -0.00135 0.00350 -0.00163 39 3PZ -0.00161 -0.00341 0.00137 0.00044 -0.00299 40 4XX -0.00473 -0.00090 -0.00468 -0.00632 -0.00013 41 4YY -0.00458 -0.00104 -0.00456 -0.00586 0.00009 42 4ZZ -0.00481 -0.00103 -0.00461 -0.00617 0.00006 43 4XY -0.00003 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00004 0.00000 0.00003 0.00001 45 4YZ 0.00003 0.00014 -0.00002 -0.00001 0.00015 46 4 C 1S 0.49080 -0.10170 0.50154 -0.69462 -0.01932 47 2S 0.02408 -0.00520 0.02474 -0.03509 -0.00101 48 2PX 0.00007 -0.00005 0.00004 -0.00006 -0.00002 49 2PY -0.00033 -0.00014 -0.00029 -0.00019 0.00011 50 2PZ 0.00012 -0.00005 -0.00014 0.00005 -0.00012 51 3S -0.00433 0.00100 -0.00718 0.01767 0.00284 52 3PX -0.00010 -0.00009 -0.00030 0.00006 0.00003 53 3PY 0.00101 0.00355 0.00135 0.00350 -0.00163 54 3PZ -0.00161 0.00341 0.00137 -0.00044 0.00299 55 4XX -0.00473 0.00090 -0.00468 0.00632 0.00013 56 4YY -0.00458 0.00104 -0.00456 0.00586 -0.00009 57 4ZZ -0.00481 0.00103 -0.00461 0.00617 -0.00006 58 4XY -0.00003 0.00001 0.00000 0.00000 0.00000 59 4XZ -0.00003 0.00004 0.00000 0.00003 0.00001 60 4YZ -0.00003 0.00014 0.00002 -0.00001 0.00015 61 5 C 1S 0.50174 -0.69473 -0.49108 0.10172 0.00091 62 2S 0.02539 -0.03540 -0.02481 0.00498 -0.00016 63 2PX 0.00007 -0.00007 -0.00004 -0.00004 -0.00003 64 2PY -0.00012 -0.00006 0.00000 0.00003 0.00007 65 2PZ -0.00003 -0.00003 -0.00010 0.00006 -0.00008 66 3S -0.00914 0.01610 0.01065 -0.00318 0.00110 67 3PX -0.00117 0.00124 0.00005 0.00089 0.00030 68 3PY 0.00032 0.00055 0.00050 -0.00109 0.00006 69 3PZ 0.00031 0.00132 0.00094 -0.00058 0.00042 70 4XX -0.00460 0.00616 0.00439 -0.00089 -0.00007 71 4YY -0.00456 0.00609 0.00438 -0.00085 -0.00001 72 4ZZ -0.00462 0.00624 0.00425 -0.00065 -0.00004 73 4XY 0.00002 -0.00004 0.00000 -0.00001 0.00000 74 4XZ 0.00002 -0.00002 -0.00001 0.00000 -0.00001 75 4YZ -0.00016 0.00012 -0.00005 0.00013 0.00002 76 6 C 1S 0.00842 -0.01234 -0.00972 0.00312 -0.00061 77 2S 0.00005 -0.00029 -0.00055 0.00049 0.00002 78 2PX 0.00003 -0.00005 0.00000 0.00000 0.00001 79 2PY -0.00005 0.00002 -0.00010 0.00008 0.00000 80 2PZ -0.00010 -0.00002 -0.00010 0.00013 -0.00002 81 3S 0.00365 -0.00426 -0.00153 -0.00141 -0.00032 82 3PX -0.00123 0.00174 0.00063 0.00018 0.00022 83 3PY 0.00068 -0.00075 0.00021 -0.00047 -0.00010 84 3PZ 0.00102 -0.00072 0.00019 -0.00085 -0.00015 85 4XX -0.00032 0.00044 0.00025 0.00002 0.00001 86 4YY -0.00023 0.00021 0.00008 0.00008 0.00002 87 4ZZ -0.00019 0.00027 0.00007 0.00006 -0.00002 88 4XY 0.00002 -0.00003 -0.00007 0.00004 0.00000 89 4XZ 0.00000 0.00000 -0.00007 0.00006 0.00004 90 4YZ -0.00002 0.00002 0.00002 -0.00003 0.00000 91 7 H 1S -0.00016 0.00023 -0.00006 0.00010 0.00001 92 2S -0.00026 -0.00008 0.00005 0.00029 0.00001 93 8 H 1S -0.00020 0.00016 0.00002 0.00013 0.00005 94 2S -0.00026 0.00007 -0.00005 0.00037 -0.00019 95 9 H 1S -0.00009 0.00012 0.00010 0.00000 0.00000 96 2S 0.00027 0.00010 0.00040 -0.00044 -0.00001 97 10 H 1S 0.00004 -0.00009 -0.00009 0.00006 -0.00009 98 2S 0.00135 -0.00194 -0.00142 0.00031 0.00001 99 11 H 1S -0.00006 -0.00013 -0.00003 0.00009 0.00001 100 2S 0.00144 -0.00173 -0.00153 0.00065 0.00017 101 12 C 1S 0.01018 -0.00182 0.01206 -0.01912 0.70187 102 2S 0.00009 0.00010 0.00074 -0.00094 0.03553 103 2PX 0.00000 -0.00002 -0.00004 0.00003 0.00002 104 2PY -0.00007 -0.00007 -0.00013 0.00011 -0.00004 105 2PZ 0.00016 -0.00011 0.00005 -0.00010 -0.00001 106 3S 0.00322 -0.00131 0.00033 -0.00185 -0.01395 107 3PX 0.00004 0.00014 0.00031 -0.00020 -0.00012 108 3PY 0.00074 -0.00034 0.00039 -0.00114 -0.00057 109 3PZ -0.00135 0.00033 -0.00020 0.00051 0.00099 110 4XX -0.00026 0.00009 -0.00005 0.00018 -0.00638 111 4YY -0.00025 0.00003 -0.00018 0.00033 -0.00641 112 4ZZ -0.00031 0.00014 -0.00027 0.00052 -0.00643 113 4XY -0.00001 0.00001 0.00001 -0.00001 0.00000 114 4XZ -0.00002 0.00002 0.00000 0.00001 0.00000 115 4YZ 0.00007 -0.00001 0.00012 -0.00015 0.00005 116 13 H 1S -0.00014 0.00006 -0.00004 0.00012 0.00002 117 2S -0.00004 0.00026 0.00054 -0.00045 0.00198 118 14 H 1S -0.00016 0.00010 0.00001 0.00009 0.00003 119 2S 0.00000 -0.00003 0.00008 -0.00021 0.00216 120 15 H 1S -0.00010 0.00002 -0.00004 0.00009 -0.00001 121 2S 0.00004 -0.00001 -0.00014 0.00034 0.00227 122 16 C 1S 0.01018 0.00182 0.01206 0.01912 -0.70187 123 2S 0.00009 -0.00010 0.00074 0.00094 -0.03553 124 2PX 0.00000 -0.00002 0.00004 0.00003 0.00002 125 2PY 0.00007 -0.00007 0.00013 0.00011 -0.00004 126 2PZ 0.00016 0.00011 0.00005 0.00010 0.00001 127 3S 0.00322 0.00131 0.00033 0.00185 0.01395 128 3PX -0.00004 0.00014 -0.00031 -0.00020 -0.00012 129 3PY -0.00074 -0.00034 -0.00039 -0.00114 -0.00057 130 3PZ -0.00135 -0.00033 -0.00020 -0.00051 -0.00099 131 4XX -0.00026 -0.00009 -0.00005 -0.00018 0.00638 132 4YY -0.00025 -0.00003 -0.00018 -0.00033 0.00641 133 4ZZ -0.00031 -0.00014 -0.00027 -0.00052 0.00643 134 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 135 4XZ 0.00002 0.00002 0.00000 0.00001 0.00000 136 4YZ -0.00007 -0.00001 -0.00012 -0.00015 0.00005 137 17 H 1S -0.00010 -0.00002 -0.00004 -0.00009 0.00001 138 2S 0.00004 0.00001 -0.00014 -0.00034 -0.00227 139 18 H 1S -0.00014 -0.00006 -0.00004 -0.00012 -0.00002 140 2S -0.00004 -0.00026 0.00054 0.00045 -0.00198 141 19 H 1S -0.00016 -0.00010 0.00001 -0.00009 -0.00003 142 2S 0.00000 0.00003 0.00008 0.00021 -0.00216 143 20 H 1S -0.00006 0.00013 -0.00003 -0.00009 -0.00001 144 2S 0.00144 0.00173 -0.00153 -0.00065 -0.00017 145 21 H 1S 0.00004 0.00009 -0.00009 -0.00006 0.00009 146 2S 0.00135 0.00194 -0.00142 -0.00031 -0.00001 147 22 H 1S -0.00020 -0.00016 0.00002 -0.00013 -0.00005 148 2S -0.00026 -0.00007 -0.00005 -0.00037 0.00019 149 23 H 1S -0.00009 -0.00012 0.00010 0.00000 0.00000 150 2S 0.00027 -0.00010 0.00040 0.00044 0.00001 151 24 H 1S -0.00016 -0.00023 -0.00006 -0.00010 -0.00001 152 2S -0.00026 0.00008 0.00005 -0.00029 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.17206 -10.17183 -10.17183 -0.81750 -0.76466 1 1 C 1S -0.00080 0.70200 0.70199 -0.04087 -0.08220 2 2S 0.00003 0.03532 0.03530 0.07768 0.15599 3 2PX -0.00002 0.00000 -0.00001 0.02350 0.03380 4 2PY 0.00001 -0.00001 0.00000 -0.01102 -0.00991 5 2PZ -0.00003 0.00003 0.00003 0.01225 0.01455 6 3S -0.00057 -0.01228 -0.01216 0.05283 0.12905 7 3PX -0.00029 -0.00055 -0.00050 0.00301 0.00325 8 3PY 0.00013 0.00030 0.00024 0.00141 -0.00117 9 3PZ -0.00022 -0.00038 -0.00031 -0.00039 0.00134 10 4XX 0.00002 -0.00647 -0.00649 0.00249 0.00271 11 4YY 0.00001 -0.00642 -0.00642 -0.00030 -0.00084 12 4ZZ -0.00001 -0.00641 -0.00643 -0.00015 -0.00029 13 4XY 0.00001 0.00003 0.00003 -0.00138 -0.00144 14 4XZ -0.00005 -0.00003 -0.00003 0.00151 0.00168 15 4YZ 0.00000 0.00001 0.00001 -0.00063 -0.00050 16 2 C 1S 0.00102 -0.01285 -0.01298 -0.07800 -0.10042 17 2S -0.00035 -0.00077 -0.00075 0.14517 0.19124 18 2PX 0.00004 0.00012 0.00013 -0.00819 -0.02514 19 2PY -0.00003 0.00005 -0.00002 -0.02132 0.00962 20 2PZ -0.00009 -0.00005 -0.00002 0.02970 0.01252 21 3S 0.00200 0.00243 0.00262 0.11797 0.15917 22 3PX -0.00043 -0.00160 -0.00145 -0.00364 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-0.000188 -0.000018 0.000006 -0.000014 12 C 0.362301 0.364618 0.360584 -0.026000 0.002678 0.000581 13 H 0.583784 -0.037632 -0.029867 0.000581 0.000053 -0.000065 14 H -0.037632 0.583055 -0.028379 0.000476 -0.000219 0.000075 15 H -0.029867 -0.028379 0.563844 0.002678 0.006611 0.000053 16 C 0.000581 0.000476 0.002678 5.206188 0.360584 0.362301 17 H 0.000053 -0.000219 0.006611 0.360584 0.563844 -0.029867 18 H -0.000065 0.000075 0.000053 0.362301 -0.029867 0.583784 19 H 0.000075 -0.000024 -0.000219 0.364618 -0.028379 -0.037632 20 H -0.000014 0.000005 0.000006 0.005584 -0.000188 0.000017 21 H -0.000002 0.000010 -0.000006 -0.004918 0.000160 0.004508 22 H -0.000001 0.000000 0.000000 0.001981 -0.000181 0.000030 23 H 0.000000 0.000000 0.000000 -0.000035 0.000004 0.000011 24 H -0.000002 0.000002 0.000000 -0.000028 0.000004 0.000010 19 20 21 22 23 24 1 C 0.001757 -0.038721 -0.041952 0.377502 0.364034 0.378186 2 C -0.000623 0.363732 0.367738 -0.035781 -0.027744 -0.036041 3 C -0.035338 -0.026349 -0.037263 -0.004043 0.004322 -0.003394 4 C -0.000565 -0.012446 0.002895 -0.000167 0.000050 0.002462 5 C -0.000189 0.004040 0.000377 0.000076 -0.000026 0.000275 6 C -0.000005 0.000879 0.000087 -0.000002 0.000006 0.000019 7 H 0.000002 0.002432 -0.000085 0.000000 -0.000002 -0.000003 8 H 0.000000 -0.000061 0.000001 0.000000 0.000000 0.000000 9 H 0.000000 -0.000081 -0.000003 0.000000 -0.000001 -0.000002 10 H 0.000010 -0.000031 -0.000016 0.000001 -0.000003 -0.000085 11 H 0.000005 -0.000623 -0.000031 -0.000061 -0.000081 0.002432 12 C 0.000476 -0.000018 -0.000174 -0.000003 0.000003 -0.000060 13 H 0.000075 -0.000014 -0.000002 -0.000001 0.000000 -0.000002 14 H -0.000024 0.000005 0.000010 0.000000 0.000000 0.000002 15 H -0.000219 0.000006 -0.000006 0.000000 0.000000 0.000000 16 C 0.364618 0.005584 -0.004918 0.001981 -0.000035 -0.000028 17 H -0.028379 -0.000188 0.000160 -0.000181 0.000004 0.000004 18 H -0.037632 0.000017 0.004508 0.000030 0.000011 0.000010 19 H 0.583055 0.000076 -0.000690 0.003978 -0.000252 -0.000018 20 H 0.000076 0.599008 -0.037511 0.005158 -0.002134 -0.005354 21 H -0.000690 -0.037511 0.614476 -0.003992 -0.002679 0.005406 22 H 0.003978 0.005158 -0.003992 0.573772 -0.031291 -0.031594 23 H -0.000252 -0.002134 -0.002679 -0.031291 0.586111 -0.030559 24 H -0.000018 -0.005354 0.005406 -0.031594 -0.030559 0.569367 Mulliken charges: 1 1 C -0.438985 2 C -0.324970 3 C 0.119807 4 C 0.119807 5 C -0.324970 6 C -0.438985 7 H 0.148976 8 H 0.144618 9 H 0.140263 10 H 0.133662 11 H 0.142591 12 C -0.517357 13 H 0.150498 14 H 0.149883 15 H 0.151013 16 C -0.517357 17 H 0.151013 18 H 0.150498 19 H 0.149883 20 H 0.142591 21 H 0.133662 22 H 0.144618 23 H 0.140263 24 H 0.148976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005128 2 C -0.048717 3 C 0.119807 4 C 0.119807 5 C -0.048717 6 C -0.005128 12 C -0.065963 16 C -0.065963 Electronic spatial extent (au): = 1283.4335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0135 Tot= 0.0135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0614 YY= -51.6949 ZZ= -52.2431 XY= 0.2423 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3949 YY= 0.9716 ZZ= 0.4234 XY= 0.2423 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2619 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6703 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4431 XYZ= -0.6728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -292.9483 YYYY= -882.3054 ZZZZ= -596.1210 XXXY= 129.9423 XXXZ= 0.0000 YYYX= 125.7192 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -193.6726 XXZZ= -150.3887 YYZZ= -248.9396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 42.4944 N-N= 3.894448886730D+02 E-N=-1.504994383406D+03 KE= 3.112557375400D+02 Symmetry A KE= 1.554513597252D+02 Symmetry B KE= 1.558043778148D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.177414 15.878656 2 O -10.177325 15.885572 3 O -10.177185 15.882663 4 O -10.176498 15.890449 5 O -10.172069 15.882771 6 O -10.172065 15.882030 7 O -10.171829 15.882957 8 O -10.171828 15.882837 9 O -0.817505 1.390249 10 O -0.764661 1.347847 11 O -0.729387 1.352347 12 O -0.700763 1.387547 13 O -0.653853 1.375692 14 O -0.615699 1.359848 15 O -0.589052 1.385936 16 O -0.487938 1.257492 17 O -0.472841 0.910801 18 O -0.444439 0.986661 19 O -0.426358 0.966011 20 O -0.419168 0.971608 21 O -0.406070 0.976644 22 O -0.389243 1.075644 23 O -0.387765 1.143113 24 O -0.385120 1.053045 25 O -0.367092 1.105539 26 O -0.360969 1.151516 27 O -0.358379 1.193186 28 O -0.340752 1.182779 29 O -0.334775 1.100979 30 O -0.324719 1.249042 31 O -0.299737 1.414100 32 O -0.215510 1.222309 33 V 0.033230 1.352274 34 V 0.085355 0.945704 35 V 0.104930 0.908652 36 V 0.123140 0.965454 37 V 0.132936 0.984187 38 V 0.142522 0.989018 39 V 0.151707 1.115494 40 V 0.160062 0.927203 41 V 0.167012 1.092402 42 V 0.171132 0.956898 43 V 0.178710 0.945464 44 V 0.186282 1.024862 45 V 0.198586 1.113494 46 V 0.207973 1.015536 47 V 0.212884 1.302947 48 V 0.220337 1.112848 49 V 0.241085 1.366788 50 V 0.247972 1.625274 51 V 0.258271 1.335998 52 V 0.260860 1.410267 53 V 0.268984 1.577953 54 V 0.276299 1.467639 55 V 0.367980 1.407541 56 V 0.465081 1.649236 57 V 0.497903 1.833143 58 V 0.512162 1.655471 59 V 0.521037 1.926395 60 V 0.531920 1.767547 61 V 0.551020 1.664975 62 V 0.555962 2.150527 63 V 0.585400 1.984258 64 V 0.588458 1.978815 65 V 0.608491 2.088860 66 V 0.616165 1.970396 67 V 0.627990 2.341697 68 V 0.653142 2.516066 69 V 0.672397 1.974958 70 V 0.698097 2.124905 71 V 0.702085 2.627996 72 V 0.734640 2.460066 73 V 0.767136 2.157237 74 V 0.774433 2.146344 75 V 0.802744 2.150157 76 V 0.809433 2.508156 77 V 0.824687 2.700929 78 V 0.840149 2.419353 79 V 0.855460 2.547754 80 V 0.879970 2.599421 81 V 0.881876 2.555415 82 V 0.902969 2.467288 83 V 0.907079 2.590458 84 V 0.911257 2.541685 85 V 0.926297 2.556154 86 V 0.935973 2.393550 87 V 0.948612 2.408191 88 V 0.953131 2.444724 89 V 0.970741 2.381330 90 V 0.979567 2.739472 91 V 0.990990 2.561100 92 V 0.995516 2.690587 93 V 1.017695 2.746647 94 V 1.026487 2.777567 95 V 1.058751 2.219572 96 V 1.061871 2.267750 97 V 1.149306 2.364298 98 V 1.174847 2.077453 99 V 1.239862 2.492423 100 V 1.288709 2.327812 101 V 1.377383 2.517294 102 V 1.420038 2.519417 103 V 1.472113 2.453617 104 V 1.481730 2.642818 105 V 1.483553 2.706612 106 V 1.618518 2.697672 107 V 1.660351 2.789306 108 V 1.685645 2.880966 109 V 1.746026 3.041861 110 V 1.760051 3.032875 111 V 1.781210 2.915021 112 V 1.796772 3.022778 113 V 1.864683 3.229848 114 V 1.876186 3.204049 115 V 1.897391 3.156671 116 V 1.945394 3.308420 117 V 1.949499 3.189210 118 V 1.978924 3.271006 119 V 2.009973 3.210283 120 V 2.027114 3.275644 121 V 2.035272 3.398724 122 V 2.114183 3.394611 123 V 2.123171 3.403039 124 V 2.155157 3.440529 125 V 2.161849 3.456739 126 V 2.162950 3.563544 127 V 2.252178 3.586873 128 V 2.283583 3.626322 129 V 2.303182 3.658377 130 V 2.317260 3.668232 131 V 2.324496 3.665192 132 V 2.359186 3.712361 133 V 2.389890 3.868359 134 V 2.391630 3.765763 135 V 2.419369 3.747155 136 V 2.502398 3.909720 137 V 2.532993 3.918861 138 V 2.543872 3.984876 139 V 2.601844 4.190731 140 V 2.614266 4.101349 141 V 2.686957 4.221121 142 V 2.754216 4.385656 143 V 2.925704 4.835165 144 V 3.091299 4.809141 145 V 4.101341 10.158224 146 V 4.160022 10.190854 147 V 4.226411 10.297878 148 V 4.270777 10.283279 149 V 4.364735 10.349439 150 V 4.438386 10.295626 151 V 4.505428 10.534166 152 V 4.629148 10.246659 Total kinetic energy from orbitals= 3.112557375400D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/385896/Gau-14578.EIn" output file "/scratch/webmo-13362/385896/Gau-14578.EOu" message file "/scratch/webmo-13362/385896/Gau-14578.EMs" fchk file "/scratch/webmo-13362/385896/Gau-14578.EFC" mat. el file "/scratch/webmo-13362/385896/Gau-14578.EUF" Writing Wrt12E file "/scratch/webmo-13362/385896/Gau-14578.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 11628 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: C8H16 (Z)-3,4-dimethyl-3-hexene C2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17179 2 C 1 s Val( 2s) 1.11046 -0.17848 3 C 1 s Ryd( 3s) 0.00030 1.31781 4 C 1 s Ryd( 4s) 0.00003 4.22360 5 C 1 px Val( 2p) 1.10360 -0.04918 6 C 1 px Ryd( 3p) 0.00071 0.57659 7 C 1 py Val( 2p) 1.22577 -0.06992 8 C 1 py Ryd( 3p) 0.00118 0.67717 9 C 1 pz Val( 2p) 1.22364 -0.07051 10 C 1 pz Ryd( 3p) 0.00143 0.68695 11 C 1 dxy Ryd( 3d) 0.00109 2.11396 12 C 1 dxz Ryd( 3d) 0.00062 1.99294 13 C 1 dyz Ryd( 3d) 0.00136 2.15059 14 C 1 dx2y2 Ryd( 3d) 0.00045 1.99954 15 C 1 dz2 Ryd( 3d) 0.00067 2.00175 16 C 2 s Cor( 1s) 1.99999 -10.17726 17 C 2 s Val( 2s) 1.03679 -0.14616 18 C 2 s Ryd( 3s) 0.00055 1.43650 19 C 2 s Ryd( 4s) 0.00003 4.34927 20 C 2 px Val( 2p) 1.11124 -0.05139 21 C 2 px Ryd( 3p) 0.00081 0.67671 22 C 2 py Val( 2p) 1.18700 -0.06323 23 C 2 py Ryd( 3p) 0.00348 0.83300 24 C 2 pz Val( 2p) 1.13135 -0.04752 25 C 2 pz Ryd( 3p) 0.00250 0.71571 26 C 2 dxy Ryd( 3d) 0.00121 2.13410 27 C 2 dxz Ryd( 3d) 0.00076 2.02204 28 C 2 dyz Ryd( 3d) 0.00100 2.22188 29 C 2 dx2y2 Ryd( 3d) 0.00045 2.06100 30 C 2 dz2 Ryd( 3d) 0.00074 2.16156 31 C 3 s Cor( 1s) 2.00000 -10.17687 32 C 3 s Val( 2s) 0.88461 -0.04594 33 C 3 s Ryd( 3s) 0.00082 1.09587 34 C 3 s Ryd( 4s) 0.00006 4.36179 35 C 3 px Val( 2p) 1.01239 -0.07299 36 C 3 px Ryd( 3p) 0.00352 0.74844 37 C 3 py Val( 2p) 1.08580 0.02523 38 C 3 py Ryd( 3p) 0.00192 0.89313 39 C 3 pz Val( 2p) 1.02558 0.00586 40 C 3 pz Ryd( 3p) 0.00386 1.12147 41 C 3 dxy Ryd( 3d) 0.00090 1.99778 42 C 3 dxz Ryd( 3d) 0.00021 1.91294 43 C 3 dyz Ryd( 3d) 0.00082 2.42739 44 C 3 dx2y2 Ryd( 3d) 0.00061 2.38949 45 C 3 dz2 Ryd( 3d) 0.00075 2.26058 46 C 4 s Cor( 1s) 2.00000 -10.17687 47 C 4 s Val( 2s) 0.88461 -0.04594 48 C 4 s Ryd( 3s) 0.00082 1.09587 49 C 4 s Ryd( 4s) 0.00006 4.36179 50 C 4 px Val( 2p) 1.01239 -0.07299 51 C 4 px Ryd( 3p) 0.00352 0.74844 52 C 4 py Val( 2p) 1.08580 0.02523 53 C 4 py Ryd( 3p) 0.00192 0.89313 54 C 4 pz Val( 2p) 1.02558 0.00586 55 C 4 pz Ryd( 3p) 0.00386 1.12147 56 C 4 dxy Ryd( 3d) 0.00090 1.99778 57 C 4 dxz Ryd( 3d) 0.00021 1.91294 58 C 4 dyz Ryd( 3d) 0.00082 2.42739 59 C 4 dx2y2 Ryd( 3d) 0.00061 2.38949 60 C 4 dz2 Ryd( 3d) 0.00075 2.26058 61 C 5 s Cor( 1s) 1.99999 -10.17726 62 C 5 s Val( 2s) 1.03679 -0.14616 63 C 5 s Ryd( 3s) 0.00055 1.43650 64 C 5 s Ryd( 4s) 0.00003 4.34927 65 C 5 px Val( 2p) 1.11124 -0.05139 66 C 5 px Ryd( 3p) 0.00081 0.67671 67 C 5 py Val( 2p) 1.18700 -0.06323 68 C 5 py Ryd( 3p) 0.00348 0.83300 69 C 5 pz Val( 2p) 1.13135 -0.04752 70 C 5 pz Ryd( 3p) 0.00250 0.71571 71 C 5 dxy Ryd( 3d) 0.00121 2.13410 72 C 5 dxz Ryd( 3d) 0.00076 2.02204 73 C 5 dyz Ryd( 3d) 0.00100 2.22188 74 C 5 dx2y2 Ryd( 3d) 0.00045 2.06100 75 C 5 dz2 Ryd( 3d) 0.00074 2.16156 76 C 6 s Cor( 1s) 1.99999 -10.17179 77 C 6 s Val( 2s) 1.11046 -0.17848 78 C 6 s Ryd( 3s) 0.00030 1.31781 79 C 6 s Ryd( 4s) 0.00003 4.22360 80 C 6 px Val( 2p) 1.10360 -0.04918 81 C 6 px Ryd( 3p) 0.00071 0.57659 82 C 6 py Val( 2p) 1.22577 -0.06992 83 C 6 py Ryd( 3p) 0.00118 0.67717 84 C 6 pz Val( 2p) 1.22364 -0.07051 85 C 6 pz Ryd( 3p) 0.00143 0.68695 86 C 6 dxy Ryd( 3d) 0.00109 2.11396 87 C 6 dxz Ryd( 3d) 0.00062 1.99294 88 C 6 dyz Ryd( 3d) 0.00136 2.15059 89 C 6 dx2y2 Ryd( 3d) 0.00045 1.99954 90 C 6 dz2 Ryd( 3d) 0.00067 2.00175 91 H 7 s Val( 1s) 0.77079 0.10889 92 H 7 s Ryd( 2s) 0.00095 0.69591 93 H 8 s Val( 1s) 0.77342 0.10584 94 H 8 s Ryd( 2s) 0.00088 0.70003 95 H 9 s Val( 1s) 0.76823 0.10704 96 H 9 s Ryd( 2s) 0.00100 0.66221 97 H 10 s Val( 1s) 0.76198 0.10738 98 H 10 s Ryd( 2s) 0.00157 0.68889 99 H 11 s Val( 1s) 0.76165 0.11553 100 H 11 s Ryd( 2s) 0.00125 0.75559 101 C 12 s Cor( 1s) 1.99999 -10.17203 102 C 12 s Val( 2s) 1.09825 -0.16844 103 C 12 s Ryd( 3s) 0.00019 1.31912 104 C 12 s Ryd( 4s) 0.00002 4.27483 105 C 12 px Val( 2p) 1.23762 -0.07663 106 C 12 px Ryd( 3p) 0.00020 0.66564 107 C 12 py Val( 2p) 1.19717 -0.06652 108 C 12 py Ryd( 3p) 0.00167 0.64239 109 C 12 pz Val( 2p) 1.15134 -0.05137 110 C 12 pz Ryd( 3p) 0.00167 0.62567 111 C 12 dxy Ryd( 3d) 0.00153 2.16934 112 C 12 dxz Ryd( 3d) 0.00027 1.82259 113 C 12 dyz Ryd( 3d) 0.00103 2.23752 114 C 12 dx2y2 Ryd( 3d) 0.00034 1.95717 115 C 12 dz2 Ryd( 3d) 0.00105 2.20564 116 H 13 s Val( 1s) 0.76237 0.09962 117 H 13 s Ryd( 2s) 0.00121 0.68210 118 H 14 s Val( 1s) 0.76435 0.10144 119 H 14 s Ryd( 2s) 0.00106 0.71485 120 H 15 s Val( 1s) 0.76524 0.11522 121 H 15 s Ryd( 2s) 0.00063 0.72487 122 C 16 s Cor( 1s) 1.99999 -10.17203 123 C 16 s Val( 2s) 1.09825 -0.16844 124 C 16 s Ryd( 3s) 0.00019 1.31912 125 C 16 s Ryd( 4s) 0.00002 4.27483 126 C 16 px Val( 2p) 1.23762 -0.07663 127 C 16 px Ryd( 3p) 0.00020 0.66564 128 C 16 py Val( 2p) 1.19717 -0.06652 129 C 16 py Ryd( 3p) 0.00167 0.64239 130 C 16 pz Val( 2p) 1.15134 -0.05137 131 C 16 pz Ryd( 3p) 0.00167 0.62567 132 C 16 dxy Ryd( 3d) 0.00153 2.16934 133 C 16 dxz Ryd( 3d) 0.00027 1.82259 134 C 16 dyz Ryd( 3d) 0.00103 2.23752 135 C 16 dx2y2 Ryd( 3d) 0.00034 1.95717 136 C 16 dz2 Ryd( 3d) 0.00105 2.20564 137 H 17 s Val( 1s) 0.76524 0.11522 138 H 17 s Ryd( 2s) 0.00063 0.72487 139 H 18 s Val( 1s) 0.76237 0.09962 140 H 18 s Ryd( 2s) 0.00121 0.68210 141 H 19 s Val( 1s) 0.76435 0.10144 142 H 19 s Ryd( 2s) 0.00106 0.71485 143 H 20 s Val( 1s) 0.76165 0.11553 144 H 20 s Ryd( 2s) 0.00125 0.75559 145 H 21 s Val( 1s) 0.76198 0.10738 146 H 21 s Ryd( 2s) 0.00157 0.68889 147 H 22 s Val( 1s) 0.77342 0.10584 148 H 22 s Ryd( 2s) 0.00088 0.70003 149 H 23 s Val( 1s) 0.76823 0.10704 150 H 23 s Ryd( 2s) 0.00100 0.66221 151 H 24 s Val( 1s) 0.77079 0.10889 152 H 24 s Ryd( 2s) 0.00095 0.69591 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67131 1.99999 4.66348 0.00784 6.67131 C 2 -0.47789 1.99999 4.46637 0.01152 6.47789 C 3 -0.02183 2.00000 4.00837 0.01346 6.02183 C 4 -0.02183 2.00000 4.00837 0.01346 6.02183 C 5 -0.47789 1.99999 4.46637 0.01152 6.47789 C 6 -0.67131 1.99999 4.66348 0.00784 6.67131 H 7 0.22826 0.00000 0.77079 0.00095 0.77174 H 8 0.22570 0.00000 0.77342 0.00088 0.77430 H 9 0.23076 0.00000 0.76823 0.00100 0.76924 H 10 0.23645 0.00000 0.76198 0.00157 0.76355 H 11 0.23710 0.00000 0.76165 0.00125 0.76290 C 12 -0.69237 1.99999 4.68439 0.00799 6.69237 H 13 0.23641 0.00000 0.76237 0.00121 0.76359 H 14 0.23459 0.00000 0.76435 0.00106 0.76541 H 15 0.23413 0.00000 0.76524 0.00063 0.76587 C 16 -0.69237 1.99999 4.68439 0.00799 6.69237 H 17 0.23413 0.00000 0.76524 0.00063 0.76587 H 18 0.23641 0.00000 0.76237 0.00121 0.76359 H 19 0.23459 0.00000 0.76435 0.00106 0.76541 H 20 0.23710 0.00000 0.76165 0.00125 0.76290 H 21 0.23645 0.00000 0.76198 0.00157 0.76355 H 22 0.22570 0.00000 0.77342 0.00088 0.77430 H 23 0.23076 0.00000 0.76823 0.00100 0.76924 H 24 0.22826 0.00000 0.77079 0.00095 0.77174 ==================================================================== * Total * 0.00000 15.99996 47.90129 0.09875 64.00000 Natural Population --------------------------------------------------------- Core 15.99996 ( 99.9997% of 16) Valence 47.90129 ( 99.7944% of 48) Natural Minimal Basis 63.90125 ( 99.8457% of 64) Natural Rydberg Basis 0.09875 ( 0.1543% of 64) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.55) C 2 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 3 [core]2s( 0.88)2p( 3.12)3p( 0.01) C 4 [core]2s( 0.88)2p( 3.12)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 6 [core]2s( 1.11)2p( 3.55) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.76) H 11 1s( 0.76) C 12 [core]2s( 1.10)2p( 3.59) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.77) C 16 [core]2s( 1.10)2p( 3.59) H 17 1s( 0.77) H 18 1s( 0.76) H 19 1s( 0.76) H 20 1s( 0.76) H 21 1s( 0.76) H 22 1s( 0.77) H 23 1s( 0.77) H 24 1s( 0.77) 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 63.56174 0.43826 8 24 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99996 (100.000% of 16) Valence Lewis 47.56178 ( 99.087% of 48) ================== ============================= Total Lewis 63.56174 ( 99.315% of 64) ----------------------------------------------------- Valence non-Lewis 0.37221 ( 0.582% of 64) Rydberg non-Lewis 0.06605 ( 0.103% of 64) ================== ============================= Total non-Lewis 0.43826 ( 0.685% of 64) ------------------------------------------------------- (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. (1.99999) CR ( 1) C 16 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 9. (1.98284) BD ( 1) C 1- C 2 ( 49.49%) 0.7035* C 1 s( 28.29%)p 2.53( 71.66%)d 0.00( 0.05%) 0.0000 0.5318 -0.0090 -0.0034 0.7747 0.0080 -0.2402 0.0037 0.2421 -0.0058 -0.0101 0.0105 -0.0032 0.0147 -0.0083 ( 50.51%) 0.7107* C 2 s( 26.47%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 0.5143 -0.0121 -0.0016 -0.7886 -0.0095 0.2404 0.0111 -0.2339 -0.0178 -0.0096 0.0083 -0.0026 0.0146 -0.0086 10. (1.99127) BD ( 1) C 1- H 22 ( 61.40%) 0.7836* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0029 0.0010 -0.3940 -0.0108 0.4499 0.0022 0.6343 -0.0102 -0.0119 -0.0165 0.0194 -0.0014 0.0090 ( 38.60%) 0.6213* H 22 s(100.00%) 1.0000 0.0010 11. (1.98964) BD ( 1) C 1- H 23 ( 61.57%) 0.7847* C 1 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 0.4888 0.0010 0.0009 0.0433 -0.0111 0.5062 -0.0013 -0.7085 0.0036 0.0016 -0.0026 -0.0242 -0.0084 0.0143 ( 38.43%) 0.6199* H 23 s(100.00%) 1.0000 0.0009 12. (1.99124) BD ( 1) C 1- H 24 ( 61.52%) 0.7844* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0033 0.0010 -0.4915 -0.0101 -0.6946 0.0095 -0.1893 -0.0037 0.0227 0.0061 0.0087 -0.0083 -0.0131 ( 38.48%) 0.6203* H 24 s(100.00%) 1.0000 0.0011 13. (1.97543) BD ( 1) C 2- C 3 ( 50.13%) 0.7081* C 2 s( 27.84%)p 2.59( 72.10%)d 0.00( 0.06%) 0.0000 0.5277 -0.0044 -0.0017 -0.0092 0.0150 -0.4702 0.0020 0.7068 0.0015 0.0007 -0.0006 -0.0188 -0.0057 0.0130 ( 49.87%) 0.7062* C 3 s( 30.34%)p 2.29( 69.61%)d 0.00( 0.05%) 0.0000 0.5507 0.0086 0.0016 0.0029 0.0088 0.4357 -0.0030 -0.7114 0.0074 -0.0001 0.0003 -0.0155 -0.0088 0.0134 14. (1.98150) BD ( 1) C 2- H 20 ( 61.94%) 0.7870* C 2 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.08%) 0.0000 0.4826 0.0057 0.0014 0.3718 0.0101 -0.4479 0.0194 -0.6533 0.0041 -0.0112 -0.0160 0.0189 -0.0019 0.0102 ( 38.06%) 0.6170* H 20 s(100.00%) 1.0000 0.0015 15. (1.97874) BD ( 1) C 2- H 21 ( 61.92%) 0.7869* C 2 s( 22.37%)p 3.47( 77.54%)d 0.00( 0.09%) 0.0000 0.4729 0.0077 0.0015 0.4884 0.0072 0.7203 -0.0122 0.1327 -0.0167 0.0231 0.0053 0.0069 -0.0097 -0.0132 ( 38.08%) 0.6171* H 21 s(100.00%) 1.0000 0.0025 16. (1.97972) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 39.12%)p 1.55( 60.82%)d 0.00( 0.06%) 0.0000 0.6254 -0.0100 -0.0029 -0.0003 -0.0008 -0.7797 -0.0122 0.0066 0.0045 0.0002 0.0001 -0.0001 -0.0214 -0.0104 ( 50.00%) 0.7071* C 4 s( 39.12%)p 1.55( 60.82%)d 0.00( 0.06%) 0.0000 0.6254 -0.0100 -0.0029 0.0003 0.0008 0.7797 0.0122 0.0066 0.0045 0.0002 -0.0001 0.0001 -0.0214 -0.0104 17. (1.93066) BD ( 2) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0018 0.0043 0.0003 -0.9995 0.0161 -0.0011 -0.0038 -0.0057 0.0033 0.0258 -0.0001 -0.0004 -0.0001 0.0003 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0018 -0.0043 -0.0003 -0.9995 0.0161 -0.0011 -0.0038 0.0057 -0.0033 -0.0258 -0.0001 -0.0004 0.0001 -0.0003 18. (1.98215) BD ( 1) C 3- C 16 ( 49.96%) 0.7068* C 3 s( 30.48%)p 2.28( 69.47%)d 0.00( 0.05%) 0.0000 0.5521 0.0009 0.0014 -0.0055 0.0021 0.4488 -0.0004 0.7023 0.0033 -0.0006 -0.0004 0.0161 -0.0085 0.0125 ( 50.04%) 0.7074* C 16 s( 29.23%)p 2.42( 70.71%)d 0.00( 0.06%) 0.0000 0.5406 -0.0066 -0.0029 0.0059 -0.0013 -0.4927 -0.0016 -0.6814 -0.0003 -0.0002 0.0001 0.0196 -0.0062 0.0119 19. (1.97543) BD ( 1) C 4- C 5 ( 49.87%) 0.7062* C 4 s( 30.34%)p 2.29( 69.61%)d 0.00( 0.05%) 0.0000 0.5507 0.0086 0.0016 -0.0029 -0.0088 -0.4357 0.0030 -0.7114 0.0074 -0.0001 -0.0003 0.0155 -0.0088 0.0134 ( 50.13%) 0.7081* C 5 s( 27.84%)p 2.59( 72.10%)d 0.00( 0.06%) 0.0000 0.5277 -0.0044 -0.0017 0.0092 -0.0150 0.4702 -0.0020 0.7068 0.0015 0.0007 0.0006 0.0188 -0.0057 0.0130 20. (1.98215) BD ( 1) C 4- C 12 ( 49.96%) 0.7068* C 4 s( 30.48%)p 2.28( 69.47%)d 0.00( 0.05%) 0.0000 0.5521 0.0009 0.0014 0.0055 -0.0021 -0.4488 0.0004 0.7023 0.0033 -0.0006 0.0004 -0.0161 -0.0085 0.0125 ( 50.04%) 0.7074* C 12 s( 29.23%)p 2.42( 70.71%)d 0.00( 0.06%) 0.0000 0.5406 -0.0066 -0.0029 -0.0059 0.0013 0.4927 0.0016 -0.6814 -0.0003 -0.0002 -0.0001 -0.0196 -0.0062 0.0119 21. (1.98284) BD ( 1) C 5- C 6 ( 50.51%) 0.7107* C 5 s( 26.47%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 0.5143 -0.0121 -0.0016 0.7886 0.0095 -0.2404 -0.0111 -0.2339 -0.0178 -0.0096 -0.0083 0.0026 0.0146 -0.0086 ( 49.49%) 0.7035* C 6 s( 28.29%)p 2.53( 71.66%)d 0.00( 0.05%) 0.0000 0.5318 -0.0090 -0.0034 -0.7747 -0.0080 0.2402 -0.0037 0.2421 -0.0058 -0.0101 -0.0105 0.0032 0.0147 -0.0083 22. (1.97874) BD ( 1) C 5- H 10 ( 61.92%) 0.7869* C 5 s( 22.37%)p 3.47( 77.54%)d 0.00( 0.09%) 0.0000 0.4729 0.0077 0.0015 -0.4884 -0.0072 -0.7203 0.0122 0.1327 -0.0167 0.0231 -0.0053 -0.0069 -0.0097 -0.0132 ( 38.08%) 0.6171* H 10 s(100.00%) 1.0000 0.0025 23. (1.98150) BD ( 1) C 5- H 11 ( 61.94%) 0.7870* C 5 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.08%) 0.0000 0.4826 0.0057 0.0014 -0.3718 -0.0101 0.4479 -0.0194 -0.6533 0.0041 -0.0112 0.0160 -0.0189 -0.0019 0.0102 ( 38.06%) 0.6170* H 11 s(100.00%) 1.0000 0.0015 24. (1.99124) BD ( 1) C 6- H 7 ( 61.52%) 0.7844* C 6 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0033 0.0010 0.4915 0.0101 0.6946 -0.0095 -0.1893 -0.0037 0.0227 -0.0061 -0.0087 -0.0083 -0.0131 ( 38.48%) 0.6203* H 7 s(100.00%) 1.0000 0.0011 25. (1.99127) BD ( 1) C 6- H 8 ( 61.40%) 0.7836* C 6 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0029 0.0010 0.3940 0.0108 -0.4499 -0.0022 0.6343 -0.0102 -0.0119 0.0165 -0.0194 -0.0014 0.0090 ( 38.60%) 0.6213* H 8 s(100.00%) 1.0000 0.0010 26. (1.98964) BD ( 1) C 6- H 9 ( 61.57%) 0.7847* C 6 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 0.4888 0.0010 0.0009 -0.0433 0.0111 -0.5062 0.0013 -0.7085 0.0036 0.0016 0.0026 0.0242 -0.0084 0.0143 ( 38.43%) 0.6199* H 9 s(100.00%) 1.0000 0.0009 27. (1.98046) BD ( 1) C 12- H 13 ( 61.85%) 0.7865* C 12 s( 23.00%)p 3.34( 76.91%)d 0.00( 0.08%) 0.0000 0.4796 0.0032 0.0008 -0.7665 0.0007 -0.4172 -0.0019 0.0852 0.0146 0.0212 -0.0026 -0.0021 0.0133 -0.0143 ( 38.15%) 0.6176* H 13 s(100.00%) 1.0000 0.0020 28. (1.98260) BD ( 1) C 12- H 14 ( 61.74%) 0.7858* C 12 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 0.4812 0.0032 0.0009 0.6256 0.0002 -0.6097 -0.0008 -0.0648 0.0166 -0.0251 -0.0041 0.0031 0.0003 -0.0137 ( 38.26%) 0.6185* H 14 s(100.00%) 1.0000 0.0016 29. (1.98983) BD ( 1) C 12- H 15 ( 61.76%) 0.7858* C 12 s( 24.58%)p 3.07( 75.34%)d 0.00( 0.08%) 0.0000 0.4958 -0.0013 0.0009 0.1407 0.0010 0.4585 -0.0150 0.7233 0.0043 0.0044 0.0070 0.0212 -0.0065 0.0157 ( 38.24%) 0.6184* H 15 s(100.00%) 1.0000 0.0004 30. (1.98983) BD ( 1) C 16- H 17 ( 61.76%) 0.7858* C 16 s( 24.58%)p 3.07( 75.34%)d 0.00( 0.08%) 0.0000 0.4958 -0.0013 0.0009 -0.1407 -0.0010 -0.4585 0.0150 0.7233 0.0043 0.0044 -0.0070 -0.0212 -0.0065 0.0157 ( 38.24%) 0.6184* H 17 s(100.00%) 1.0000 0.0004 31. (1.98046) BD ( 1) C 16- H 18 ( 61.85%) 0.7865* C 16 s( 23.00%)p 3.34( 76.91%)d 0.00( 0.08%) 0.0000 0.4796 0.0032 0.0008 0.7665 -0.0007 0.4172 0.0019 0.0852 0.0146 0.0212 0.0026 0.0021 0.0133 -0.0143 ( 38.15%) 0.6176* H 18 s(100.00%) 1.0000 0.0020 32. (1.98260) BD ( 1) C 16- H 19 ( 61.74%) 0.7858* C 16 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 0.4812 0.0032 0.0009 -0.6256 -0.0002 0.6097 0.0008 -0.0648 0.0166 -0.0251 0.0041 -0.0031 0.0003 -0.0137 ( 38.26%) 0.6185* H 19 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 33. (0.01159) BD*( 1) C 1- C 2 ( 50.51%) 0.7107* C 1 s( 28.29%)p 2.53( 71.66%)d 0.00( 0.05%) 0.0000 0.5318 -0.0090 -0.0034 0.7747 0.0080 -0.2402 0.0037 0.2421 -0.0058 -0.0101 0.0105 -0.0032 0.0147 -0.0083 ( 49.49%) -0.7035* C 2 s( 26.47%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 0.5143 -0.0121 -0.0016 -0.7886 -0.0095 0.2404 0.0111 -0.2339 -0.0178 -0.0096 0.0083 -0.0026 0.0146 -0.0086 34. (0.00768) BD*( 1) C 1- H 22 ( 38.60%) 0.6213* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0029 -0.0010 0.3940 0.0108 -0.4499 -0.0022 -0.6343 0.0102 0.0119 0.0165 -0.0194 0.0014 -0.0090 ( 61.40%) -0.7836* H 22 s(100.00%) -1.0000 -0.0010 35. (0.00591) BD*( 1) C 1- H 23 ( 38.43%) 0.6199* C 1 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 -0.4888 -0.0010 -0.0009 -0.0433 0.0111 -0.5062 0.0013 0.7085 -0.0036 -0.0016 0.0026 0.0242 0.0084 -0.0143 ( 61.57%) -0.7847* H 23 s(100.00%) -1.0000 -0.0009 36. (0.00745) BD*( 1) C 1- H 24 ( 38.48%) 0.6203* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0033 -0.0010 0.4915 0.0101 0.6946 -0.0095 0.1893 0.0037 -0.0227 -0.0061 -0.0087 0.0083 0.0131 ( 61.52%) -0.7844* H 24 s(100.00%) -1.0000 -0.0011 37. (0.02334) BD*( 1) C 2- C 3 ( 49.87%) 0.7062* C 2 s( 27.84%)p 2.59( 72.10%)d 0.00( 0.06%) 0.0000 -0.5277 0.0044 0.0017 0.0092 -0.0150 0.4702 -0.0020 -0.7068 -0.0015 -0.0007 0.0006 0.0188 0.0057 -0.0130 ( 50.13%) -0.7081* C 3 s( 30.34%)p 2.29( 69.61%)d 0.00( 0.05%) 0.0000 -0.5507 -0.0086 -0.0016 -0.0029 -0.0088 -0.4357 0.0030 0.7114 -0.0074 0.0001 -0.0003 0.0155 0.0088 -0.0134 38. (0.01195) BD*( 1) C 2- H 20 ( 38.06%) 0.6170* C 2 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.08%) 0.0000 -0.4826 -0.0057 -0.0014 -0.3718 -0.0101 0.4479 -0.0194 0.6533 -0.0041 0.0112 0.0160 -0.0189 0.0019 -0.0102 ( 61.94%) -0.7870* H 20 s(100.00%) -1.0000 -0.0015 39. (0.01356) BD*( 1) C 2- H 21 ( 38.08%) 0.6171* C 2 s( 22.37%)p 3.47( 77.54%)d 0.00( 0.09%) 0.0000 -0.4729 -0.0077 -0.0015 -0.4884 -0.0072 -0.7203 0.0122 -0.1327 0.0167 -0.0231 -0.0053 -0.0069 0.0097 0.0132 ( 61.92%) -0.7869* H 21 s(100.00%) -1.0000 -0.0025 40. (0.02476) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 39.12%)p 1.55( 60.82%)d 0.00( 0.06%) 0.0000 0.6254 -0.0100 -0.0029 -0.0003 -0.0008 -0.7797 -0.0122 0.0066 0.0045 0.0002 0.0001 -0.0001 -0.0214 -0.0104 ( 50.00%) -0.7071* C 4 s( 39.12%)p 1.55( 60.82%)d 0.00( 0.06%) 0.0000 0.6254 -0.0100 -0.0029 0.0003 0.0008 0.7797 0.0122 0.0066 0.0045 0.0002 -0.0001 0.0001 -0.0214 -0.0104 41. (0.09518) BD*( 2) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0018 0.0043 0.0003 -0.9995 0.0161 -0.0011 -0.0038 -0.0057 0.0033 0.0258 -0.0001 -0.0004 -0.0001 0.0003 ( 50.00%) -0.7071* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0018 -0.0043 -0.0003 -0.9995 0.0161 -0.0011 -0.0038 0.0057 -0.0033 -0.0258 -0.0001 -0.0004 0.0001 -0.0003 42. (0.01716) BD*( 1) C 3- C 16 ( 50.04%) 0.7074* C 3 s( 30.48%)p 2.28( 69.47%)d 0.00( 0.05%) 0.0000 0.5521 0.0009 0.0014 -0.0055 0.0021 0.4488 -0.0004 0.7023 0.0033 -0.0006 -0.0004 0.0161 -0.0085 0.0125 ( 49.96%) -0.7068* C 16 s( 29.23%)p 2.42( 70.71%)d 0.00( 0.06%) 0.0000 0.5406 -0.0066 -0.0029 0.0059 -0.0013 -0.4927 -0.0016 -0.6814 -0.0003 -0.0002 0.0001 0.0196 -0.0062 0.0119 43. (0.02334) BD*( 1) C 4- C 5 ( 50.13%) 0.7081* C 4 s( 30.34%)p 2.29( 69.61%)d 0.00( 0.05%) 0.0000 0.5507 0.0086 0.0016 -0.0029 -0.0088 -0.4357 0.0030 -0.7114 0.0074 -0.0001 -0.0003 0.0155 -0.0088 0.0134 ( 49.87%) -0.7062* C 5 s( 27.84%)p 2.59( 72.10%)d 0.00( 0.06%) 0.0000 0.5277 -0.0044 -0.0017 0.0092 -0.0150 0.4702 -0.0020 0.7068 0.0015 0.0007 0.0006 0.0188 -0.0057 0.0130 44. (0.01716) BD*( 1) C 4- C 12 ( 50.04%) 0.7074* C 4 s( 30.48%)p 2.28( 69.47%)d 0.00( 0.05%) 0.0000 0.5521 0.0009 0.0014 0.0055 -0.0021 -0.4488 0.0004 0.7023 0.0033 -0.0006 0.0004 -0.0161 -0.0085 0.0125 ( 49.96%) -0.7068* C 12 s( 29.23%)p 2.42( 70.71%)d 0.00( 0.06%) 0.0000 0.5406 -0.0066 -0.0029 -0.0059 0.0013 0.4927 0.0016 -0.6814 -0.0003 -0.0002 -0.0001 -0.0196 -0.0062 0.0119 45. (0.01159) BD*( 1) C 5- C 6 ( 49.49%) 0.7035* C 5 s( 26.47%)p 2.78( 73.49%)d 0.00( 0.05%) 0.0000 -0.5143 0.0121 0.0016 -0.7886 -0.0095 0.2404 0.0111 0.2339 0.0178 0.0096 0.0083 -0.0026 -0.0146 0.0086 ( 50.51%) -0.7107* C 6 s( 28.29%)p 2.53( 71.66%)d 0.00( 0.05%) 0.0000 -0.5318 0.0090 0.0034 0.7747 0.0080 -0.2402 0.0037 -0.2421 0.0058 0.0101 0.0105 -0.0032 -0.0147 0.0083 46. (0.01356) BD*( 1) C 5- H 10 ( 38.08%) 0.6171* C 5 s( 22.37%)p 3.47( 77.54%)d 0.00( 0.09%) 0.0000 -0.4729 -0.0077 -0.0015 0.4884 0.0072 0.7203 -0.0122 -0.1327 0.0167 -0.0231 0.0053 0.0069 0.0097 0.0132 ( 61.92%) -0.7869* H 10 s(100.00%) -1.0000 -0.0025 47. (0.01195) BD*( 1) C 5- H 11 ( 38.06%) 0.6170* C 5 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.08%) 0.0000 -0.4826 -0.0057 -0.0014 0.3718 0.0101 -0.4479 0.0194 0.6533 -0.0041 0.0112 -0.0160 0.0189 0.0019 -0.0102 ( 61.94%) -0.7870* H 11 s(100.00%) -1.0000 -0.0015 48. (0.00745) BD*( 1) C 6- H 7 ( 38.48%) 0.6203* C 6 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0033 -0.0010 -0.4915 -0.0101 -0.6946 0.0095 0.1893 0.0037 -0.0227 0.0061 0.0087 0.0083 0.0131 ( 61.52%) -0.7844* H 7 s(100.00%) -1.0000 -0.0011 49. (0.00768) BD*( 1) C 6- H 8 ( 38.60%) 0.6213* C 6 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0029 -0.0010 -0.3940 -0.0108 0.4499 0.0022 -0.6343 0.0102 0.0119 -0.0165 0.0194 0.0014 -0.0090 ( 61.40%) -0.7836* H 8 s(100.00%) -1.0000 -0.0010 50. (0.00591) BD*( 1) C 6- H 9 ( 38.43%) 0.6199* C 6 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 -0.4888 -0.0010 -0.0009 0.0433 -0.0111 0.5062 -0.0013 0.7085 -0.0036 -0.0016 -0.0026 -0.0242 0.0084 -0.0143 ( 61.57%) -0.7847* H 9 s(100.00%) -1.0000 -0.0009 51. (0.01118) BD*( 1) C 12- H 13 ( 38.15%) 0.6176* C 12 s( 23.00%)p 3.34( 76.91%)d 0.00( 0.08%) 0.0000 -0.4796 -0.0032 -0.0008 0.7665 -0.0007 0.4172 0.0019 -0.0852 -0.0146 -0.0212 0.0026 0.0021 -0.0133 0.0143 ( 61.85%) -0.7865* H 13 s(100.00%) -1.0000 -0.0020 52. (0.00944) BD*( 1) C 12- H 14 ( 38.26%) 0.6185* C 12 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 -0.4812 -0.0032 -0.0009 -0.6256 -0.0002 0.6097 0.0008 0.0648 -0.0166 0.0251 0.0041 -0.0031 -0.0003 0.0137 ( 61.74%) -0.7858* H 14 s(100.00%) -1.0000 -0.0016 53. (0.00687) BD*( 1) C 12- H 15 ( 38.24%) 0.6184* C 12 s( 24.58%)p 3.07( 75.34%)d 0.00( 0.08%) 0.0000 -0.4958 0.0013 -0.0009 -0.1407 -0.0010 -0.4585 0.0150 -0.7233 -0.0043 -0.0044 -0.0070 -0.0212 0.0065 -0.0157 ( 61.76%) -0.7858* H 15 s(100.00%) -1.0000 -0.0004 54. (0.00687) BD*( 1) C 16- H 17 ( 38.24%) 0.6184* C 16 s( 24.58%)p 3.07( 75.34%)d 0.00( 0.08%) 0.0000 -0.4958 0.0013 -0.0009 0.1407 0.0010 0.4585 -0.0150 -0.7233 -0.0043 -0.0044 0.0070 0.0212 0.0065 -0.0157 ( 61.76%) -0.7858* H 17 s(100.00%) -1.0000 -0.0004 55. (0.01118) BD*( 1) C 16- H 18 ( 38.15%) 0.6176* C 16 s( 23.00%)p 3.34( 76.91%)d 0.00( 0.08%) 0.0000 -0.4796 -0.0032 -0.0008 -0.7665 0.0007 -0.4172 -0.0019 -0.0852 -0.0146 -0.0212 -0.0026 -0.0021 -0.0133 0.0143 ( 61.85%) -0.7865* H 18 s(100.00%) -1.0000 -0.0020 56. (0.00944) BD*( 1) C 16- H 19 ( 38.26%) 0.6185* C 16 s( 23.16%)p 3.31( 76.76%)d 0.00( 0.08%) 0.0000 -0.4812 -0.0032 -0.0009 0.6256 0.0002 -0.6097 -0.0008 0.0648 -0.0166 0.0251 -0.0041 0.0031 -0.0003 0.0137 ( 61.74%) -0.7858* H 19 s(100.00%) -1.0000 -0.0016 57. (0.00165) RY ( 1) C 1 s( 2.03%)p42.05( 85.25%)d 6.28( 12.72%) 0.0000 -0.0062 0.1422 -0.0015 0.0038 0.2584 0.0094 0.4115 -0.0171 -0.7849 0.0860 -0.1787 0.2168 0.1382 -0.1477 58. (0.00133) RY ( 2) C 1 s( 0.01%)p 1.00( 80.73%)d 0.24( 19.26%) 0.0000 -0.0008 0.0098 0.0001 0.0015 0.0913 0.0164 0.7755 0.0092 0.4441 0.3652 0.2306 0.0015 0.0734 -0.0258 59. (0.00019) RY ( 3) C 1 s( 74.96%)p 0.24( 17.92%)d 0.10( 7.12%) 0.0000 -0.0026 0.8537 -0.1442 0.0128 -0.4146 0.0013 -0.0326 -0.0026 0.0778 -0.0274 0.0733 0.1818 0.1389 -0.1131 60. (0.00015) RY ( 4) C 1 s( 21.29%)p 2.61( 55.59%)d 1.09( 23.12%) 0.0000 0.0100 0.3971 -0.2347 -0.0157 0.7376 -0.0033 -0.0950 0.0074 0.0499 -0.1635 0.2371 -0.3222 -0.1364 0.1607 61. (0.00001) RY ( 5) C 1 s( 0.72%)p48.26( 34.92%)d88.93( 64.35%) 62. (0.00001) RY ( 6) C 1 s( 0.06%)p99.99( 17.52%)d99.99( 82.42%) 63. (0.00000) RY ( 7) C 1 s( 5.02%)p 0.28( 1.43%)d18.63( 93.55%) 64. (0.00000) RY ( 8) C 1 s( 54.99%)p 0.01( 0.67%)d 0.81( 44.34%) 65. (0.00000) RY ( 9) C 1 s( 28.72%)p 0.17( 4.86%)d 2.31( 66.42%) 66. (0.00000) RY (10) C 1 s( 12.20%)p 0.12( 1.42%)d 7.08( 86.38%) 67. (0.00409) RY ( 1) C 2 s( 0.12%)p99.99( 94.18%)d49.34( 5.70%) 0.0000 0.0006 0.0340 0.0000 -0.0022 -0.0209 -0.0300 -0.7877 -0.0164 -0.5655 0.1364 0.0998 -0.0852 -0.0471 -0.1377 68. (0.00128) RY ( 2) C 2 s( 2.17%)p30.55( 66.26%)d14.56( 31.57%) 0.0000 0.0157 0.1463 0.0051 -0.0173 -0.2050 -0.0017 -0.4554 0.0008 0.6426 0.3075 -0.3756 0.2508 0.0674 -0.1125 69. (0.00045) RY ( 3) C 2 s( 45.17%)p 0.85( 38.24%)d 0.37( 16.59%) 0.0000 -0.0026 0.6591 -0.1316 -0.0040 -0.4103 -0.0081 0.3069 0.0074 -0.3459 0.2651 -0.2957 -0.0696 0.0472 -0.0339 70. (0.00027) RY ( 4) C 2 s( 5.40%)p 8.07( 43.54%)d 9.46( 51.06%) 0.0000 -0.0075 0.2289 0.0393 -0.0184 0.6584 0.0130 -0.0287 -0.0040 -0.0223 -0.1774 -0.5675 -0.2068 -0.3058 -0.1444 71. (0.00022) RY ( 5) C 2 s( 2.07%)p 5.96( 12.31%)d41.45( 85.62%) 0.0000 0.0068 0.1103 -0.0919 0.0155 -0.3375 0.0000 -0.0790 0.0149 0.0497 -0.7701 -0.0251 0.0599 0.0389 -0.5073 72. (0.00015) RY ( 6) C 2 s( 24.43%)p 0.95( 23.14%)d 2.15( 52.43%) 0.0000 -0.0023 0.4904 -0.0621 -0.0054 0.4757 -0.0061 -0.0218 0.0048 0.0669 0.0084 0.4011 0.2781 0.5136 -0.1490 73. (0.00004) RY ( 7) C 2 s( 27.57%)p 0.50( 13.74%)d 2.13( 58.70%) 74. (0.00001) RY ( 8) C 2 s( 1.70%)p 3.03( 5.15%)d54.67( 93.14%) 75. (0.00001) RY ( 9) C 2 s( 37.21%)p 0.03( 1.13%)d 1.66( 61.67%) 76. (0.00000) RY (10) C 2 s( 54.19%)p 0.05( 2.57%)d 0.80( 43.24%) 77. (0.00425) RY ( 1) C 3 s( 1.18%)p77.20( 90.89%)d 6.73( 7.93%) 0.0000 -0.0107 0.1079 -0.0029 0.0145 0.4316 -0.0043 -0.0986 0.0107 0.8441 0.1492 -0.0269 -0.2350 -0.0039 0.0331 78. (0.00376) RY ( 2) C 3 s( 2.08%)p42.90( 89.37%)d 4.10( 8.54%) 0.0000 -0.0012 0.1442 0.0069 0.0189 0.8289 -0.0055 -0.0633 0.0002 -0.4498 0.2423 -0.0261 0.1602 -0.0011 0.0195 79. (0.00199) RY ( 3) C 3 s( 4.41%)p19.50( 86.02%)d 2.17( 9.56%) 0.0000 0.0073 0.2096 0.0109 -0.0003 0.0583 -0.0039 0.9244 0.0003 0.0481 0.0480 0.0507 -0.0232 -0.1342 -0.2687 80. (0.00054) RY ( 4) C 3 s( 76.26%)p 0.02( 1.55%)d 0.29( 22.19%) 0.0000 -0.0005 0.8696 -0.0798 -0.0047 -0.1100 -0.0168 -0.0536 0.0031 -0.0155 -0.2642 -0.1208 0.0615 0.0551 0.3615 81. (0.00023) RY ( 5) C 3 s( 0.36%)p 5.25( 1.89%)d99.99( 97.75%) 0.0000 0.0043 -0.0266 0.0535 0.0047 -0.0325 -0.0124 0.1319 0.0018 -0.0153 0.2232 0.7841 -0.0681 0.2825 0.4779 82. (0.00016) RY ( 6) C 3 s( 18.71%)p 0.52( 9.69%)d 3.83( 71.60%) 0.0000 0.0040 -0.2969 0.3145 -0.0019 0.0551 -0.0146 0.3040 -0.0033 0.0349 -0.0309 -0.5275 0.0778 0.2867 0.5904 83. (0.00007) RY ( 7) C 3 s( 5.99%)p 1.29( 7.74%)d14.39( 86.27%) 84. (0.00005) RY ( 8) C 3 s( 7.62%)p 1.20( 9.18%)d10.91( 83.20%) 85. (0.00003) RY ( 9) C 3 s( 82.25%)p 0.05( 3.82%)d 0.17( 13.94%) 86. (0.00000) RY (10) C 3 s( 1.20%)p 0.01( 0.02%)d82.65( 98.79%) 87. (0.00425) RY ( 1) C 4 s( 1.18%)p77.20( 90.89%)d 6.73( 7.93%) 0.0000 -0.0107 0.1079 -0.0029 -0.0145 -0.4316 0.0043 0.0986 0.0107 0.8441 0.1492 0.0269 0.2350 -0.0039 0.0331 88. (0.00376) RY ( 2) C 4 s( 2.08%)p42.90( 89.37%)d 4.10( 8.54%) 0.0000 -0.0012 0.1442 0.0069 -0.0189 -0.8289 0.0055 0.0633 0.0002 -0.4498 0.2423 0.0261 -0.1602 -0.0011 0.0195 89. (0.00199) RY ( 3) C 4 s( 4.41%)p19.50( 86.02%)d 2.17( 9.56%) 0.0000 0.0073 0.2096 0.0109 0.0003 -0.0583 0.0039 -0.9244 0.0003 0.0481 0.0480 -0.0507 0.0232 -0.1342 -0.2687 90. (0.00054) RY ( 4) C 4 s( 76.26%)p 0.02( 1.55%)d 0.29( 22.19%) 0.0000 -0.0005 0.8696 -0.0798 0.0047 0.1100 0.0168 0.0536 0.0031 -0.0155 -0.2642 0.1208 -0.0615 0.0551 0.3615 91. (0.00023) RY ( 5) C 4 s( 0.36%)p 5.25( 1.89%)d99.99( 97.75%) 0.0000 0.0043 -0.0266 0.0535 -0.0047 0.0325 0.0124 -0.1319 0.0018 -0.0153 0.2232 -0.7841 0.0681 0.2825 0.4779 92. (0.00016) RY ( 6) C 4 s( 18.71%)p 0.52( 9.69%)d 3.83( 71.60%) 0.0000 0.0040 -0.2969 0.3145 0.0019 -0.0551 0.0146 -0.3040 -0.0033 0.0349 -0.0309 0.5275 -0.0778 0.2867 0.5904 93. (0.00007) RY ( 7) C 4 s( 5.99%)p 1.29( 7.74%)d14.39( 86.27%) 94. (0.00005) RY ( 8) C 4 s( 7.62%)p 1.20( 9.18%)d10.91( 83.20%) 95. (0.00003) RY ( 9) C 4 s( 82.25%)p 0.05( 3.82%)d 0.17( 13.94%) 96. (0.00000) RY (10) C 4 s( 1.20%)p 0.01( 0.02%)d82.65( 98.79%) 97. (0.00409) RY ( 1) C 5 s( 0.12%)p99.99( 94.18%)d49.34( 5.70%) 0.0000 0.0006 0.0340 0.0000 0.0022 0.0209 0.0300 0.7877 -0.0164 -0.5655 0.1364 -0.0998 0.0852 -0.0471 -0.1377 98. (0.00128) RY ( 2) C 5 s( 2.17%)p30.55( 66.26%)d14.56( 31.57%) 0.0000 0.0157 0.1463 0.0051 0.0173 0.2050 0.0017 0.4554 0.0008 0.6426 0.3075 0.3756 -0.2508 0.0674 -0.1125 99. (0.00045) RY ( 3) C 5 s( 45.17%)p 0.85( 38.24%)d 0.37( 16.59%) 0.0000 -0.0026 0.6591 -0.1316 0.0040 0.4103 0.0081 -0.3069 0.0074 -0.3459 0.2651 0.2957 0.0696 0.0472 -0.0339 100. (0.00027) RY ( 4) C 5 s( 5.40%)p 8.07( 43.54%)d 9.46( 51.06%) 0.0000 -0.0075 0.2289 0.0393 0.0184 -0.6584 -0.0130 0.0287 -0.0040 -0.0223 -0.1774 0.5675 0.2068 -0.3058 -0.1444 101. (0.00022) RY ( 5) C 5 s( 2.07%)p 5.96( 12.31%)d41.45( 85.62%) 0.0000 0.0068 0.1103 -0.0919 -0.0155 0.3375 0.0000 0.0790 0.0149 0.0497 -0.7701 0.0251 -0.0599 0.0389 -0.5073 102. (0.00015) RY ( 6) C 5 s( 24.43%)p 0.95( 23.14%)d 2.15( 52.43%) 0.0000 -0.0023 0.4904 -0.0621 0.0054 -0.4757 0.0061 0.0218 0.0048 0.0669 0.0084 -0.4011 -0.2781 0.5136 -0.1490 103. (0.00004) RY ( 7) C 5 s( 27.57%)p 0.50( 13.74%)d 2.13( 58.70%) 104. (0.00001) RY ( 8) C 5 s( 1.70%)p 3.03( 5.15%)d54.67( 93.14%) 105. (0.00001) RY ( 9) C 5 s( 37.21%)p 0.03( 1.13%)d 1.66( 61.67%) 106. (0.00000) RY (10) C 5 s( 54.19%)p 0.05( 2.57%)d 0.80( 43.24%) 107. (0.00165) RY ( 1) C 6 s( 2.03%)p42.05( 85.25%)d 6.28( 12.72%) 0.0000 -0.0062 0.1422 -0.0015 -0.0038 -0.2584 -0.0094 -0.4115 -0.0171 -0.7849 0.0860 0.1787 -0.2168 0.1382 -0.1477 108. (0.00133) RY ( 2) C 6 s( 0.01%)p 1.00( 80.73%)d 0.24( 19.26%) 0.0000 -0.0008 0.0098 0.0001 -0.0015 -0.0913 -0.0164 -0.7755 0.0092 0.4441 0.3652 -0.2306 -0.0015 0.0734 -0.0258 109. (0.00019) RY ( 3) C 6 s( 74.96%)p 0.24( 17.92%)d 0.10( 7.12%) 0.0000 -0.0026 0.8537 -0.1442 -0.0128 0.4146 -0.0013 0.0326 -0.0026 0.0778 -0.0274 -0.0733 -0.1818 0.1389 -0.1131 110. (0.00015) RY ( 4) C 6 s( 21.29%)p 2.61( 55.59%)d 1.09( 23.12%) 0.0000 0.0100 0.3971 -0.2347 0.0157 -0.7376 0.0033 0.0950 0.0074 0.0499 -0.1635 -0.2371 0.3222 -0.1364 0.1607 111. (0.00001) RY ( 5) C 6 s( 0.72%)p48.26( 34.92%)d88.93( 64.35%) 112. (0.00001) RY ( 6) C 6 s( 0.06%)p99.99( 17.52%)d99.99( 82.42%) 113. (0.00000) RY ( 7) C 6 s( 5.02%)p 0.28( 1.43%)d18.63( 93.55%) 114. (0.00000) RY ( 8) C 6 s( 54.99%)p 0.01( 0.67%)d 0.81( 44.34%) 115. (0.00000) RY ( 9) C 6 s( 28.72%)p 0.17( 4.86%)d 2.31( 66.42%) 116. (0.00000) RY (10) C 6 s( 12.20%)p 0.12( 1.42%)d 7.08( 86.38%) 117. (0.00095) RY ( 1) H 7 s(100.00%) -0.0011 1.0000 118. (0.00088) RY ( 1) H 8 s(100.00%) -0.0010 1.0000 119. (0.00101) RY ( 1) H 9 s(100.00%) -0.0009 1.0000 120. (0.00158) RY ( 1) H 10 s(100.00%) -0.0025 1.0000 121. (0.00125) RY ( 1) H 11 s(100.00%) -0.0015 1.0000 122. (0.00241) RY ( 1) C 12 s( 0.66%)p99.99( 91.99%)d11.08( 7.35%) 0.0000 -0.0044 0.0812 -0.0046 0.0021 -0.0144 0.0183 0.7308 0.0108 0.6207 0.0040 -0.0331 -0.1257 -0.0825 -0.2231 123. (0.00060) RY ( 2) C 12 s( 0.36%)p89.89( 32.39%)d99.99( 67.25%) 0.0000 -0.0038 0.0597 -0.0046 0.0210 0.5427 0.0002 -0.1232 -0.0026 0.1174 0.6303 -0.5198 -0.0349 0.0611 -0.0046 124. (0.00037) RY ( 3) C 12 s( 24.52%)p 2.87( 70.42%)d 0.21( 5.06%) 0.0000 -0.0143 0.4916 -0.0578 -0.0033 -0.0601 0.0096 -0.5688 -0.0076 0.6139 -0.1371 0.1170 -0.1038 0.0756 0.0402 125. (0.00005) RY ( 4) C 12 s( 44.52%)p 0.58( 25.96%)d 0.66( 29.52%) 126. (0.00003) RY ( 5) C 12 s( 15.33%)p 3.07( 47.10%)d 2.45( 37.58%) 127. (0.00001) RY ( 6) C 12 s( 13.92%)p 0.93( 13.02%)d 5.25( 73.06%) 128. (0.00001) RY ( 7) C 12 s( 15.43%)p 0.29( 4.47%)d 5.19( 80.10%) 129. (0.00000) RY ( 8) C 12 s( 62.99%)p 0.14( 8.90%)d 0.45( 28.11%) 130. (0.00000) RY ( 9) C 12 s( 2.22%)p 0.65( 1.46%)d43.29( 96.32%) 131. (0.00000) RY (10) C 12 s( 20.07%)p 0.23( 4.58%)d 3.75( 75.35%) 132. (0.00122) RY ( 1) H 13 s(100.00%) -0.0020 1.0000 133. (0.00106) RY ( 1) H 14 s(100.00%) -0.0016 1.0000 134. (0.00063) RY ( 1) H 15 s(100.00%) -0.0004 1.0000 135. (0.00241) RY ( 1) C 16 s( 0.66%)p99.99( 91.99%)d11.08( 7.35%) 0.0000 -0.0044 0.0812 -0.0046 -0.0021 0.0144 -0.0183 -0.7308 0.0108 0.6207 0.0040 0.0331 0.1257 -0.0825 -0.2231 136. (0.00060) RY ( 2) C 16 s( 0.36%)p89.89( 32.39%)d99.99( 67.25%) 0.0000 -0.0038 0.0597 -0.0046 -0.0210 -0.5427 -0.0002 0.1232 -0.0026 0.1174 0.6303 0.5198 0.0349 0.0611 -0.0046 137. (0.00037) RY ( 3) C 16 s( 24.52%)p 2.87( 70.42%)d 0.21( 5.06%) 0.0000 -0.0143 0.4916 -0.0578 0.0033 0.0601 -0.0096 0.5688 -0.0076 0.6139 -0.1371 -0.1170 0.1038 0.0756 0.0402 138. (0.00005) RY ( 4) C 16 s( 44.52%)p 0.58( 25.96%)d 0.66( 29.52%) 139. (0.00003) RY ( 5) C 16 s( 15.33%)p 3.07( 47.10%)d 2.45( 37.58%) 140. (0.00001) RY ( 6) C 16 s( 13.92%)p 0.93( 13.02%)d 5.25( 73.06%) 141. (0.00001) RY ( 7) C 16 s( 15.43%)p 0.29( 4.47%)d 5.19( 80.10%) 142. (0.00000) RY ( 8) C 16 s( 62.99%)p 0.14( 8.90%)d 0.45( 28.11%) 143. (0.00000) RY ( 9) C 16 s( 2.22%)p 0.65( 1.46%)d43.29( 96.32%) 144. (0.00000) RY (10) C 16 s( 20.07%)p 0.23( 4.58%)d 3.75( 75.35%) 145. (0.00063) RY ( 1) H 17 s(100.00%) -0.0004 1.0000 146. (0.00122) RY ( 1) H 18 s(100.00%) -0.0020 1.0000 147. (0.00106) RY ( 1) H 19 s(100.00%) -0.0016 1.0000 148. (0.00125) RY ( 1) H 20 s(100.00%) -0.0015 1.0000 149. (0.00158) RY ( 1) H 21 s(100.00%) -0.0025 1.0000 150. (0.00088) RY ( 1) H 22 s(100.00%) -0.0010 1.0000 151. (0.00101) RY ( 1) H 23 s(100.00%) -0.0009 1.0000 152. (0.00095) RY ( 1) H 24 s(100.00%) -0.0011 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 =============================================================================== 13. BD ( 1) C 2- C 3 32.7 270.1 -- -- -- 149.1 88.6 2.0 17. BD ( 2) C 3- C 4 90.0 269.9 90.3 181.1 88.8 90.3 1.1 88.8 18. BD ( 1) C 3- C 16 34.5 90.7 32.0 90.6 2.4 -- -- -- 19. BD ( 1) C 4- C 5 147.3 270.1 149.1 268.6 2.0 -- -- -- 20. BD ( 1) C 4- C 12 34.5 270.7 32.0 270.6 2.4 -- -- -- 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 9. BD ( 1) C 1- C 2 37. BD*( 1) C 2- C 3 0.59 0.93 0.021 9. BD ( 1) C 1- C 2 41. BD*( 2) C 3- C 4 3.04 0.59 0.038 9. BD ( 1) C 1- C 2 78. RY ( 2) C 3 1.16 1.46 0.037 10. BD ( 1) C 1- H 22 38. BD*( 1) C 2- H 20 2.23 0.93 0.041 10. BD ( 1) C 1- H 22 67. RY ( 1) C 2 0.58 1.52 0.027 11. BD ( 1) C 1- H 23 37. BD*( 1) C 2- C 3 2.78 0.89 0.044 11. BD ( 1) C 1- H 23 68. RY ( 2) C 2 0.53 1.58 0.026 12. BD ( 1) C 1- H 24 39. BD*( 1) C 2- H 21 2.27 0.91 0.041 12. BD ( 1) C 1- H 24 67. RY ( 1) C 2 0.62 1.52 0.027 13. BD ( 1) C 2- C 3 35. BD*( 1) C 1- H 23 1.35 0.96 0.032 13. BD ( 1) C 2- C 3 40. BD*( 1) C 3- C 4 2.25 1.21 0.047 13. BD ( 1) C 2- C 3 44. BD*( 1) C 4- C 12 3.98 0.94 0.054 13. BD ( 1) C 2- C 3 54. BD*( 1) C 16- H 17 1.25 0.98 0.031 13. BD ( 1) C 2- C 3 57. RY ( 1) C 1 1.16 1.43 0.036 13. BD ( 1) C 2- C 3 87. RY ( 1) C 4 1.68 1.69 0.048 13. BD ( 1) C 2- C 3 88. RY ( 2) C 4 0.56 1.47 0.026 13. BD ( 1) C 2- C 3 135. RY ( 1) C 16 0.90 1.35 0.031 14. BD ( 1) C 2- H 20 34. BD*( 1) C 1- H 22 2.54 0.91 0.043 14. BD ( 1) C 2- H 20 41. BD*( 2) C 3- C 4 0.69 0.54 0.017 14. BD ( 1) C 2- H 20 42. BD*( 1) C 3- C 16 2.52 0.89 0.042 14. BD ( 1) C 2- H 20 58. RY ( 2) C 1 0.54 1.43 0.025 14. BD ( 1) C 2- H 20 79. RY ( 3) C 3 0.63 1.51 0.027 15. BD ( 1) C 2- H 21 36. BD*( 1) C 1- H 24 2.63 0.91 0.044 15. BD ( 1) C 2- H 21 40. BD*( 1) C 3- C 4 2.50 1.15 0.048 15. BD ( 1) C 2- H 21 41. BD*( 2) C 3- C 4 1.72 0.54 0.027 15. BD ( 1) C 2- H 21 58. RY ( 2) C 1 0.61 1.42 0.026 16. BD ( 1) C 3- C 4 37. BD*( 1) C 2- C 3 1.84 1.02 0.039 16. BD ( 1) C 3- C 4 42. BD*( 1) C 3- C 16 1.83 1.02 0.039 16. BD ( 1) C 3- C 4 43. BD*( 1) C 4- C 5 1.84 1.02 0.039 16. BD ( 1) C 3- C 4 44. BD*( 1) C 4- C 12 1.83 1.02 0.039 16. BD ( 1) C 3- C 4 67. RY ( 1) C 2 0.79 1.66 0.032 16. BD ( 1) C 3- C 4 97. RY ( 1) C 5 0.79 1.66 0.032 16. BD ( 1) C 3- C 4 122. RY ( 1) C 12 0.53 1.43 0.025 16. BD ( 1) C 3- C 4 135. RY ( 1) C 16 0.53 1.43 0.025 17. BD ( 2) C 3- C 4 33. BD*( 1) C 1- C 2 3.59 0.63 0.042 17. BD ( 2) C 3- C 4 38. BD*( 1) C 2- H 20 0.55 0.71 0.018 17. BD ( 2) C 3- C 4 39. BD*( 1) C 2- H 21 1.26 0.70 0.026 17. BD ( 2) C 3- C 4 45. BD*( 1) C 5- C 6 3.59 0.63 0.042 17. BD ( 2) C 3- C 4 46. BD*( 1) C 5- H 10 1.26 0.70 0.026 17. BD ( 2) C 3- C 4 47. BD*( 1) C 5- H 11 0.55 0.71 0.018 17. BD ( 2) C 3- C 4 51. BD*( 1) C 12- H 13 3.01 0.69 0.041 17. BD ( 2) C 3- C 4 52. BD*( 1) C 12- H 14 2.11 0.69 0.034 17. BD ( 2) C 3- C 4 55. BD*( 1) C 16- H 18 3.01 0.69 0.041 17. BD ( 2) C 3- C 4 56. BD*( 1) C 16- H 19 2.11 0.69 0.034 17. BD ( 2) C 3- C 4 123. RY ( 2) C 12 0.53 1.87 0.028 17. BD ( 2) C 3- C 4 136. RY ( 2) C 16 0.53 1.87 0.028 18. BD ( 1) C 3- C 16 38. BD*( 1) C 2- H 20 0.99 0.98 0.028 18. BD ( 1) C 3- C 16 40. BD*( 1) C 3- C 4 2.19 1.21 0.046 18. BD ( 1) C 3- C 16 43. BD*( 1) C 4- C 5 3.56 0.94 0.052 18. BD ( 1) C 3- C 16 54. BD*( 1) C 16- H 17 0.51 0.99 0.020 18. BD ( 1) C 3- C 16 67. RY ( 1) C 2 0.93 1.58 0.034 18. BD ( 1) C 3- C 16 87. RY ( 1) C 4 1.41 1.70 0.044 19. BD ( 1) C 4- C 5 40. BD*( 1) C 3- C 4 2.25 1.21 0.047 19. BD ( 1) C 4- C 5 42. BD*( 1) C 3- C 16 3.98 0.94 0.054 19. BD ( 1) C 4- C 5 50. BD*( 1) C 6- H 9 1.35 0.96 0.032 19. BD ( 1) C 4- C 5 53. BD*( 1) C 12- H 15 1.25 0.98 0.031 19. BD ( 1) C 4- C 5 77. RY ( 1) C 3 1.68 1.69 0.048 19. BD ( 1) C 4- C 5 78. RY ( 2) C 3 0.56 1.47 0.026 19. BD ( 1) C 4- C 5 107. RY ( 1) C 6 1.16 1.43 0.036 19. BD ( 1) C 4- C 5 122. RY ( 1) C 12 0.90 1.35 0.031 20. BD ( 1) C 4- C 12 37. BD*( 1) C 2- C 3 3.56 0.94 0.052 20. BD ( 1) C 4- C 12 40. BD*( 1) C 3- C 4 2.19 1.21 0.046 20. BD ( 1) C 4- C 12 47. BD*( 1) C 5- H 11 0.99 0.98 0.028 20. BD ( 1) C 4- C 12 53. BD*( 1) C 12- H 15 0.51 0.99 0.020 20. BD ( 1) C 4- C 12 77. RY ( 1) C 3 1.41 1.70 0.044 20. BD ( 1) C 4- C 12 97. RY ( 1) C 5 0.93 1.58 0.034 21. BD ( 1) C 5- C 6 41. BD*( 2) C 3- C 4 3.04 0.59 0.038 21. BD ( 1) C 5- C 6 43. BD*( 1) C 4- C 5 0.59 0.93 0.021 21. BD ( 1) C 5- C 6 88. RY ( 2) C 4 1.16 1.46 0.037 22. BD ( 1) C 5- H 10 40. BD*( 1) C 3- C 4 2.50 1.15 0.048 22. BD ( 1) C 5- H 10 41. BD*( 2) C 3- C 4 1.72 0.54 0.027 22. BD ( 1) C 5- H 10 48. BD*( 1) C 6- H 7 2.63 0.91 0.044 22. BD ( 1) C 5- H 10 108. RY ( 2) C 6 0.61 1.42 0.026 23. BD ( 1) C 5- H 11 41. BD*( 2) C 3- C 4 0.69 0.54 0.017 23. BD ( 1) C 5- H 11 44. BD*( 1) C 4- C 12 2.52 0.89 0.042 23. BD ( 1) C 5- H 11 49. BD*( 1) C 6- H 8 2.54 0.91 0.043 23. BD ( 1) C 5- H 11 89. RY ( 3) C 4 0.63 1.51 0.027 23. BD ( 1) C 5- H 11 108. RY ( 2) C 6 0.54 1.43 0.025 24. BD ( 1) C 6- H 7 46. BD*( 1) C 5- H 10 2.27 0.91 0.041 24. BD ( 1) C 6- H 7 97. RY ( 1) C 5 0.62 1.52 0.027 25. BD ( 1) C 6- H 8 47. BD*( 1) C 5- H 11 2.23 0.93 0.041 25. BD ( 1) C 6- H 8 97. RY ( 1) C 5 0.58 1.52 0.027 26. BD ( 1) C 6- H 9 43. BD*( 1) C 4- C 5 2.78 0.89 0.044 26. BD ( 1) C 6- H 9 98. RY ( 2) C 5 0.53 1.58 0.026 27. BD ( 1) C 12- H 13 40. BD*( 1) C 3- C 4 1.09 1.16 0.032 27. BD ( 1) C 12- H 13 41. BD*( 2) C 3- C 4 4.30 0.54 0.043 27. BD ( 1) C 12- H 13 88. RY ( 2) C 4 0.88 1.42 0.032 28. BD ( 1) C 12- H 14 40. BD*( 1) C 3- C 4 1.98 1.16 0.043 28. BD ( 1) C 12- H 14 41. BD*( 2) C 3- C 4 2.94 0.55 0.036 28. BD ( 1) C 12- H 14 87. RY ( 1) C 4 0.62 1.65 0.028 29. BD ( 1) C 12- H 15 43. BD*( 1) C 4- C 5 2.82 0.89 0.045 29. BD ( 1) C 12- H 15 54. BD*( 1) C 16- H 17 0.71 0.94 0.023 29. BD ( 1) C 12- H 15 89. RY ( 3) C 4 0.77 1.51 0.030 30. BD ( 1) C 16- H 17 37. BD*( 1) C 2- C 3 2.82 0.89 0.045 30. BD ( 1) C 16- H 17 53. BD*( 1) C 12- H 15 0.71 0.94 0.023 30. BD ( 1) C 16- H 17 79. RY ( 3) C 3 0.77 1.51 0.030 31. BD ( 1) C 16- H 18 40. BD*( 1) C 3- C 4 1.09 1.16 0.032 31. BD ( 1) C 16- H 18 41. BD*( 2) C 3- C 4 4.30 0.54 0.043 31. BD ( 1) C 16- H 18 78. RY ( 2) C 3 0.88 1.42 0.032 32. BD ( 1) C 16- H 19 40. BD*( 1) C 3- C 4 1.98 1.16 0.043 32. BD ( 1) C 16- H 19 41. BD*( 2) C 3- C 4 2.94 0.55 0.036 32. BD ( 1) C 16- H 19 77. RY ( 1) C 3 0.62 1.65 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H16) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17179 2. CR ( 1) C 2 1.99999 -10.17726 3. CR ( 1) C 3 2.00000 -10.17687 4. CR ( 1) C 4 2.00000 -10.17687 5. CR ( 1) C 5 1.99999 -10.17726 6. CR ( 1) C 6 1.99999 -10.17179 7. CR ( 1) C 12 1.99999 -10.17203 8. CR ( 1) C 16 1.99999 -10.17203 9. BD ( 1) C 1- C 2 1.98284 -0.49698 41(v),78(v),37(g) 10. BD ( 1) C 1- H 22 1.99127 -0.45626 38(v),67(v) 11. BD ( 1) C 1- H 23 1.98964 -0.45538 37(v),68(v) 12. BD ( 1) C 1- H 24 1.99124 -0.45475 39(v),67(v) 13. BD ( 1) C 2- C 3 1.97543 -0.50122 44(v),40(g),87(v),35(v) 54(v),57(v),135(v),88(v) 14. BD ( 1) C 2- H 20 1.98150 -0.45150 34(v),42(v),41(v),79(v) 58(v) 15. BD ( 1) C 2- H 21 1.97874 -0.44785 36(v),40(v),41(v),58(v) 16. BD ( 1) C 3- C 4 1.97972 -0.58812 37(g),43(g),42(g),44(g) 67(v),97(v),122(v),135(v) 17. BD ( 2) C 3- C 4 1.93066 -0.23708 33(v),45(v),51(v),55(v) 52(v),56(v),39(v),46(v) 38(v),47(v),123(v),136(v) 18. BD ( 1) C 3- C 16 1.98215 -0.50992 43(v),40(g),87(v),38(v) 67(v),54(g) 19. BD ( 1) C 4- C 5 1.97543 -0.50122 42(v),40(g),77(v),50(v) 53(v),107(v),122(v),78(v) 20. BD ( 1) C 4- C 12 1.98215 -0.50992 37(v),40(g),77(v),47(v) 97(v),53(g) 21. BD ( 1) C 5- C 6 1.98284 -0.49698 41(v),88(v),43(g) 22. BD ( 1) C 5- H 10 1.97874 -0.44785 48(v),40(v),41(v),108(v) 23. BD ( 1) C 5- H 11 1.98150 -0.45150 49(v),44(v),41(v),89(v) 108(v) 24. BD ( 1) C 6- H 7 1.99124 -0.45475 46(v),97(v) 25. BD ( 1) C 6- H 8 1.99127 -0.45626 47(v),97(v) 26. BD ( 1) C 6- H 9 1.98964 -0.45538 43(v),98(v) 27. BD ( 1) C 12- H 13 1.98046 -0.45375 41(v),40(v),88(v) 28. BD ( 1) C 12- H 14 1.98260 -0.45500 41(v),40(v),87(v) 29. BD ( 1) C 12- H 15 1.98983 -0.45996 43(v),89(v),54(r) 30. BD ( 1) C 16- H 17 1.98983 -0.45996 37(v),79(v),53(r) 31. BD ( 1) C 16- H 18 1.98046 -0.45375 41(v),40(v),78(v) 32. BD ( 1) C 16- H 19 1.98260 -0.45500 41(v),40(v),77(v) ------ non-Lewis ---------------------------------- 33. BD*( 1) C 1- C 2 0.01159 0.38836 34. BD*( 1) C 1- H 22 0.00768 0.46256 35. BD*( 1) C 1- H 23 0.00591 0.46371 36. BD*( 1) C 1- H 24 0.00745 0.46461 37. BD*( 1) C 2- C 3 0.02334 0.43093 38. BD*( 1) C 2- H 20 0.01195 0.47057 39. BD*( 1) C 2- H 21 0.01356 0.45871 40. BD*( 1) C 3- C 4 0.02476 0.70490 41. BD*( 2) C 3- C 4 0.09518 0.09039 42. BD*( 1) C 3- C 16 0.01716 0.43498 43. BD*( 1) C 4- C 5 0.02334 0.43093 44. BD*( 1) C 4- C 12 0.01716 0.43498 45. BD*( 1) C 5- C 6 0.01159 0.38836 46. BD*( 1) C 5- H 10 0.01356 0.45871 47. BD*( 1) C 5- H 11 0.01195 0.47057 48. BD*( 1) C 6- H 7 0.00745 0.46461 49. BD*( 1) C 6- H 8 0.00768 0.46256 50. BD*( 1) C 6- H 9 0.00591 0.46371 51. BD*( 1) C 12- H 13 0.01118 0.44998 52. BD*( 1) C 12- H 14 0.00944 0.45531 53. BD*( 1) C 12- H 15 0.00687 0.47548 54. BD*( 1) C 16- H 17 0.00687 0.47548 55. BD*( 1) C 16- H 18 0.01118 0.44998 56. BD*( 1) C 16- H 19 0.00944 0.45531 57. RY ( 1) C 1 0.00165 0.93337 58. RY ( 2) C 1 0.00133 0.97368 59. RY ( 3) C 1 0.00019 1.40123 60. RY ( 4) C 1 0.00015 1.28705 61. RY ( 5) C 1 0.00001 1.53057 62. RY ( 6) C 1 0.00001 1.79792 63. RY ( 7) C 1 0.00000 2.08501 64. RY ( 8) C 1 0.00000 2.96503 65. RY ( 9) C 1 0.00000 2.58439 66. RY (10) C 1 0.00000 2.16603 67. RY ( 1) C 2 0.00409 1.06713 68. RY ( 2) C 2 0.00128 1.12631 69. RY ( 3) C 2 0.00045 1.29925 70. RY ( 4) C 2 0.00027 1.39888 71. RY ( 5) C 2 0.00022 1.91476 72. RY ( 6) C 2 0.00015 1.70525 73. RY ( 7) C 2 0.00004 2.46485 74. RY ( 8) C 2 0.00001 2.10755 75. RY ( 9) C 2 0.00001 2.88605 76. RY (10) C 2 0.00000 2.62485 77. RY ( 1) C 3 0.00425 1.19202 78. RY ( 2) C 3 0.00376 0.96673 79. RY ( 3) C 3 0.00199 1.05386 80. RY ( 4) C 3 0.00054 1.44637 81. RY ( 5) C 3 0.00023 2.04777 82. RY ( 6) C 3 0.00016 2.15758 83. RY ( 7) C 3 0.00007 2.36380 84. RY ( 8) C 3 0.00005 2.04372 85. RY ( 9) C 3 0.00003 3.69544 86. RY (10) C 3 0.00000 2.23347 87. RY ( 1) C 4 0.00425 1.19202 88. RY ( 2) C 4 0.00376 0.96673 89. RY ( 3) C 4 0.00199 1.05386 90. RY ( 4) C 4 0.00054 1.44637 91. RY ( 5) C 4 0.00023 2.04777 92. RY ( 6) C 4 0.00016 2.15758 93. RY ( 7) C 4 0.00007 2.36380 94. RY ( 8) C 4 0.00005 2.04372 95. RY ( 9) C 4 0.00003 3.69544 96. RY (10) C 4 0.00000 2.23347 97. RY ( 1) C 5 0.00409 1.06713 98. RY ( 2) C 5 0.00128 1.12631 99. RY ( 3) C 5 0.00045 1.29925 100. RY ( 4) C 5 0.00027 1.39888 101. RY ( 5) C 5 0.00022 1.91476 102. RY ( 6) C 5 0.00015 1.70525 103. RY ( 7) C 5 0.00004 2.46485 104. RY ( 8) C 5 0.00001 2.10755 105. RY ( 9) C 5 0.00001 2.88605 106. RY (10) C 5 0.00000 2.62485 107. RY ( 1) C 6 0.00165 0.93337 108. RY ( 2) C 6 0.00133 0.97368 109. RY ( 3) C 6 0.00019 1.40123 110. RY ( 4) C 6 0.00015 1.28705 111. RY ( 5) C 6 0.00001 1.53057 112. RY ( 6) C 6 0.00001 1.79792 113. RY ( 7) C 6 0.00000 2.08501 114. RY ( 8) C 6 0.00000 2.96503 115. RY ( 9) C 6 0.00000 2.58439 116. RY (10) C 6 0.00000 2.16603 117. RY ( 1) H 7 0.00095 0.69529 118. RY ( 1) H 8 0.00088 0.69943 119. RY ( 1) H 9 0.00101 0.66168 120. RY ( 1) H 10 0.00158 0.68743 121. RY ( 1) H 11 0.00125 0.75469 122. RY ( 1) C 12 0.00241 0.84654 123. RY ( 2) C 12 0.00060 1.63569 124. RY ( 3) C 12 0.00037 0.83046 125. RY ( 4) C 12 0.00005 1.76837 126. RY ( 5) C 12 0.00003 1.40781 127. RY ( 6) C 12 0.00001 1.85272 128. RY ( 7) C 12 0.00001 2.42641 129. RY ( 8) C 12 0.00000 2.89287 130. RY ( 9) C 12 0.00000 2.00691 131. RY (10) C 12 0.00000 2.23626 132. RY ( 1) H 13 0.00122 0.68091 133. RY ( 1) H 14 0.00106 0.71393 134. RY ( 1) H 15 0.00063 0.72462 135. RY ( 1) C 16 0.00241 0.84654 136. RY ( 2) C 16 0.00060 1.63569 137. RY ( 3) C 16 0.00037 0.83046 138. RY ( 4) C 16 0.00005 1.76837 139. RY ( 5) C 16 0.00003 1.40781 140. RY ( 6) C 16 0.00001 1.85272 141. RY ( 7) C 16 0.00001 2.42641 142. RY ( 8) C 16 0.00000 2.89287 143. RY ( 9) C 16 0.00000 2.00691 144. RY (10) C 16 0.00000 2.23626 145. RY ( 1) H 17 0.00063 0.72462 146. RY ( 1) H 18 0.00122 0.68091 147. RY ( 1) H 19 0.00106 0.71393 148. RY ( 1) H 20 0.00125 0.75469 149. RY ( 1) H 21 0.00158 0.68743 150. RY ( 1) H 22 0.00088 0.69943 151. RY ( 1) H 23 0.00101 0.66168 152. RY ( 1) H 24 0.00095 0.69529 ------------------------------- Total Lewis 63.56174 ( 99.3152%) Valence non-Lewis 0.37221 ( 0.5816%) Rydberg non-Lewis 0.06605 ( 0.1032%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 22 S 1 23 S 1 24 S 2 3 S 2 20 S 2 21 D 3 4 S 3 16 S 4 5 S 4 12 S 5 6 S 5 10 S 5 11 S 6 7 S 6 8 S 6 9 S 12 13 S 12 14 S 12 15 S 16 17 S 16 18 S 16 19 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3981978 words of 99917920 available 33 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 41 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.43826, f(w)=0.88132 converged after 59 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.43826 0.01272 0.88132 0.91077 0.91077 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 0 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 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 4. C 0 0 2 0 1 0 0 0 0 0 0 1 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 1 1 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 0 1 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 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. C 0 0 0 1 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. C 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 20. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 ---- --- --- --- --- --- --- --- 1. C 0 0 0 0 1 1 1 2. C 0 0 1 1 0 0 0 3. C 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 7. H 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 12. C 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 16. C 1 1 0 0 0 0 0 17. H 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 80.14 2 (2) 0.85 ( C 3- C 4), C 4- C 12, ( C 12- H 13), C 3 3 (2) 0.85 ( C 3- C 4), C 3- C 16, ( C 16- H 18), C 4 4 0.74 ( C 3- C 4), C 4- C 12, ( C 12- H 14), C 3 5 0.74 ( C 3- C 4), C 3- C 16, ( C 16- H 19), C 4 6 0.73 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 7 0.73 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 8 0.55 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 9 0.55 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 10 0.54 ( C 3- C 4), C 4- C 12, ( C 12- H 13), H 13 11 0.54 ( C 3- C 4), C 3- C 16, ( C 16- H 18), H 18 12 0.52 C 1- C 2, ( C 1- H 22), ( C 2- H 20), H 20 13 0.52 C 5- C 6, ( C 5- H 11), ( C 6- H 8), H 11 14 0.51 C 1- C 2, ( C 1- H 24), ( C 2- H 21), H 24 15 0.51 C 5- C 6, ( C 5- H 10), ( C 6- H 7), H 7 16 0.49 C 1- C 2, ( C 1- H 22), ( C 2- H 20), H 22 17 0.49 C 5- C 6, ( C 5- H 11), ( C 6- H 8), H 8 18 0.46 C 1- C 2, ( C 1- H 24), ( C 2- H 21), H 21 19 0.46 C 5- C 6, ( C 5- H 10), ( C 6- H 7), H 10 20 0.45 ( C 2- C 3), C 3- C 16, ( C 16- H 17), H 17 21 0.45 ( C 4- C 5), C 4- C 12, ( C 12- H 15), H 15 22 0.45 ( C 3- C 4), C 4- C 12, ( C 12- H 14), H 14 23 0.45 ( C 3- C 4), C 3- C 16, ( C 16- H 19), H 19 24 0.44 C 3- C 4, ( C 3- C 16), ( C 4- C 5), C 5 25 0.44 ( C 2- C 3), C 3- C 4, ( C 4- C 12), C 2 26 0.42 C 2- C 3, ( C 2- H 21), ( C 3- C 4), C 4 27 0.42 ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 3 28 0.40 C 1- C 2, ( C 1- H 23), ( C 2- C 3), C 3 29 0.40 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 30 0.40 ( C 3- C 4), ( C 3- C 16), C 3, C 16 31 0.40 ( C 3- C 4), ( C 4- C 12), C 4, C 12 32 0.40 C 1- C 2, ( C 1- H 23), ( C 2- C 3), H 23 33 0.40 ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 34 0.39 ( C 4- C 5), C 4- C 12, ( C 12- H 15), C 5 35 0.39 ( C 2- C 3), C 3- C 16, ( C 16- H 17), C 2 36 0.34 ( C 3- C 4), ( C 3- C 16), C 3, C 4 37 0.34 ( C 3- C 4), ( C 4- C 12), C 3, C 4 38 0.34 C 2- C 3, ( C 2- H 20), ( C 3- C 16), C 16 39 0.34 C 4- C 5, ( C 4- C 12), ( C 5- H 11), C 12 40 0.22 ( C 2- C 3), C 3- C 4, ( C 4- C 12), C 12 41 0.22 C 3- C 4, ( C 3- C 16), ( C 4- C 5), C 16 42 0.20 C 2- C 3, ( C 2- H 21), ( C 3- C 4), H 21 43 0.20 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 44-47 0.21 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0055 1.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0149 0.0088 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9773 --- 0.9735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0376 --- 0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9984 0.0437 1.9067 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9735 --- 1.8936 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0249 --- 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.9067 0.0437 0.9984 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.8936 --- 0.9735 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0131 --- 0.0249 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.9984 0.0088 1.0149 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9735 --- 0.9773 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0249 --- 0.0376 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0149 0.0055 0.9904 0.9900 0.9920 c 0.0000 0.0000 0.0000 0.0000 0.9773 --- 0.7622 0.7643 0.7624 i 0.0000 0.0000 0.0000 0.0000 0.0376 --- 0.2282 0.2256 0.2296 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9904 0.0051 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7622 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2282 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9900 0.0000 0.0049 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7643 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2256 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9920 0.0000 0.0000 0.0040 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7624 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2296 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7496 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2345 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.9866 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7511 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2355 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 1.0168 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0347 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. C t 0.0000 0.0000 1.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0347 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 0.0000 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 18. 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 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 20. H t 0.0000 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.9920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2282 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 0.0000 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 2. 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 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0168 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9821 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 0.0000 4. C t 0.0000 0.0000 1.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9841 0.9866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7496 0.7511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2345 0.2355 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 0.0066 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 0.0052 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 0.0096 0.9861 0.9881 0.9916 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.7523 0.7561 0.7585 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.2338 0.2320 0.2331 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9861 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7523 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2338 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9881 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7561 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2320 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9916 0.0000 0.0000 0.0045 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7585 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2331 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.9916 0.9861 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7585 0.7523 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2331 0.2338 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0045 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7585 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2331 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9861 0.0000 0.0054 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7523 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2338 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9881 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7561 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2320 0.0000 0.0000 20. 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 21. 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 22. 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 23. 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 24. 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 20 21 22 23 24 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9900 0.9920 0.9904 c 0.0000 0.0000 0.0000 0.7643 0.7624 0.7622 i 0.0000 0.0000 0.0000 0.2256 0.2296 0.2282 2. C t 0.0000 0.9866 0.9841 0.0000 0.0000 0.0000 c 0.0000 0.7511 0.7496 0.0000 0.0000 0.0000 i 0.0000 0.2355 0.2345 0.0000 0.0000 0.0000 3. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 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 i 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 c 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 7. H t 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 i 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 c 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 9. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 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 i 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 c 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 14. H t 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 i 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 c 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 16. C t 0.9881 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7561 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2320 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 c 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 18. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0052 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0066 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9872 3.2662 0.7210 2. C 3.9839 3.4514 0.5325 3. C 3.9218 3.8492 0.0727 4. C 3.9218 3.8492 0.0727 5. C 3.9839 3.4514 0.5325 6. C 3.9872 3.2662 0.7210 7. H 0.9904 0.7622 0.2282 8. H 0.9900 0.7643 0.2256 9. H 0.9920 0.7624 0.2296 10. H 0.9841 0.7496 0.2345 11. H 0.9866 0.7511 0.2355 12. C 3.9827 3.2490 0.7336 13. H 0.9861 0.7523 0.2338 14. H 0.9881 0.7561 0.2320 15. H 0.9916 0.7585 0.2331 16. C 3.9827 3.2490 0.7336 17. H 0.9916 0.7585 0.2331 18. H 0.9861 0.7523 0.2338 19. H 0.9881 0.7561 0.2320 20. H 0.9866 0.7511 0.2355 21. H 0.9841 0.7496 0.2345 22. H 0.9900 0.7643 0.2256 23. H 0.9920 0.7624 0.2296 24. H 0.9904 0.7622 0.2282 $NRTSTR STR ! Wgt = 80.14% BOND S 1 2 S 1 22 S 1 23 S 1 24 S 2 3 S 2 20 S 2 21 D 3 4 S 3 16 S 4 5 S 4 12 S 5 6 S 5 10 S 5 11 S 6 7 S 6 8 S 6 9 S 12 13 S 12 14 S 12 15 S 16 17 S 16 18 S 16 19 END END $END Maximum scratch memory used by NBO was 4281607 words (32.67 MB) Maximum scratch memory used by G09NBO was 129676 words (0.99 MB) Read Unf file /scratch/webmo-13362/385896/Gau-14578.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C8H16 (Z)-3,4-dimethyl-3-hexene C2 NAtoms= 24 NBasis= 152 NBsUse= 152 ICharg= 0 Multip= 1 NE= 64 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= 24 LenBuf= 4000 N= 24 0 0 0 0 Recovered energy= -314.481353389 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C8H16\BESSELMAN\24-Jun-2019\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 8H16 (Z)-3,4-dimethyl-3-hexene C2\\0,1\C\C,1,1.540481423\C,2,1.5224087 19,1,113.3105094\C,3,1.348699807,2,122.7207957,1,95.31174943,0\C,4,1.5 22408719,3,122.7207957,2,0.23747873,0\C,5,1.540481423,4,113.3105094,3, 95.31174943,0\H,6,1.095762121,5,110.9557939,4,-63.13478089,0\H,6,1.096 164367,5,111.4625953,4,56.60795868,0\H,6,1.096507897,5,111.0563941,4,1 76.6449984,0\H,5,1.099154504,4,108.5325843,3,-144.0057393,0\H,5,1.0945 26912,4,111.2927332,3,-28.03643886,0\C,4,1.513628246,3,124.4557617,2,1 79.5699429,0\H,12,1.099790619,4,110.7384365,3,111.8474381,0\H,12,1.098 433988,4,110.5210055,3,-130.7720874,0\H,12,1.091390309,4,114.0914688,3 ,-9.9087299,0\C,3,1.513628246,2,112.8205159,1,-84.09108394,0\H,16,1.09 1390309,3,114.0914688,2,169.4819713,0\H,16,1.099790619,3,110.7384365,2 ,-68.7618607,0\H,16,1.098433988,3,110.5210055,2,48.61861382,0\H,2,1.09 4526912,1,109.0682418,3,124.5624685,0\H,2,1.099154504,1,108.5753354,3, -120.6583163,0\H,1,1.096164367,2,111.4625953,3,56.60795868,0\H,1,1.096 507897,2,111.0563941,3,176.6449984,0\H,1,1.095762121,2,110.9557939,3,- 63.13478089,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-314.4813534\RMSD =6.794e-09\Dipole=-0.0042221,0.0028637,-0.0015173\Quadrupole=0.2600539 ,0.6171429,-0.8771968,0.1756944,0.483832,0.0818073\PG=C02 [X(C8H16)]\\ @ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 31.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 06:44:28 2019.