Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146423/Gau-2717886.inp" -scrdir="/scratch/webmo-1704971/146423/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717887. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------ C7H8 toluene ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50822 B2 1.39656 B3 1.39104 B4 1.39104 B5 1.39104 B6 1.39656 B7 1.08498 B8 1.0839 B9 1.08349 B10 1.0839 B11 1.08498 B12 1.09473 B13 1.09167 B14 1.09167 A1 120.91908 A2 121.04734 A3 120.17657 A4 119.40067 A5 118.15094 A6 119.39732 A7 120.06298 A8 120.29944 A9 120.06298 A10 119.55517 A11 111.03939 A12 111.42106 A13 111.42106 D1 178.54725 D2 0.10016 D3 0.06941 D4 -0.26305 D5 -179.58553 D6 179.68519 D7 -179.82554 D8 -179.68519 D9 -179.74818 D10 -89.38864 D11 30.21471 D12 151.00802 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 1.508225 3 6 0 1.198099 0.000000 2.225814 4 6 0 1.201410 0.030214 3.616518 5 6 0 0.000630 0.059024 4.318145 6 6 0 -1.200491 0.055844 3.616518 7 6 0 -1.197826 0.025566 2.225814 8 1 0 -2.140590 0.019220 1.688838 9 1 0 -2.142455 0.072959 4.152485 10 1 0 0.000851 0.079736 5.401438 11 1 0 2.143525 0.027225 4.152485 12 1 0 2.140512 -0.026462 1.688838 13 1 0 0.010902 1.021687 -0.393018 14 1 0 0.878192 -0.511422 -0.398697 15 1 0 -0.888905 -0.492566 -0.398697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508225 0.000000 3 C 2.527784 1.396559 0.000000 4 C 3.810971 2.426768 1.391036 0.000000 5 C 4.318549 2.810541 2.411486 1.391037 0.000000 6 C 3.810971 2.426768 2.773160 2.402038 1.391037 7 C 2.527784 1.396559 2.396062 2.773160 2.411486 8 H 2.726659 2.148282 3.381650 3.858113 3.391115 9 H 4.673175 3.404049 3.857031 3.386816 2.149524 10 H 5.402027 3.894030 3.394753 2.151681 1.083491 11 H 4.673175 3.404049 2.146306 1.083904 2.149524 12 H 2.726659 2.148282 1.084982 2.145012 3.391115 13 H 1.094727 2.158399 3.051485 4.298454 4.808522 14 H 1.091665 2.160815 2.692945 4.064455 4.831576 15 H 1.091665 2.160815 3.389140 4.556827 4.831576 6 7 8 9 10 6 C 0.000000 7 C 1.391036 0.000000 8 H 2.145012 1.084982 0.000000 9 H 1.083904 2.146306 2.464233 0.000000 10 H 2.151681 3.394753 4.286354 2.480664 0.000000 11 H 3.386816 3.857031 4.941989 4.286224 2.480664 12 H 3.858113 3.381650 4.281346 4.941989 4.286354 13 H 4.298454 3.051485 3.157211 5.118459 5.870527 14 H 4.556827 3.389140 3.708426 5.493548 5.895826 15 H 4.064455 2.692945 2.487256 4.754415 5.895826 11 12 13 14 15 11 H 0.000000 12 H 2.464233 0.000000 13 H 5.118459 3.157211 0.000000 14 H 4.754415 2.487256 1.761433 0.000000 15 H 5.493548 3.708426 1.761433 1.767198 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028324 2.419154 -0.000000 2 6 0 0.004472 0.911286 -0.000000 3 6 0 0.007295 0.193588 1.198031 4 6 0 0.007295 -1.197445 1.201019 5 6 0 0.006560 -1.899254 0.000000 6 6 0 0.007295 -1.197445 -1.201019 7 6 0 0.007295 0.193588 -1.198031 8 1 0 0.012020 0.730794 -2.140673 9 1 0 0.011888 -1.733438 -2.143112 10 1 0 0.009407 -2.982741 0.000000 11 1 0 0.011888 -1.733438 2.143112 12 1 0 0.012020 0.730794 2.140673 13 1 0 -1.058374 2.789861 -0.000000 14 1 0 0.464910 2.828673 0.883599 15 1 0 0.464910 2.828673 -0.883599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5719444 2.5229430 1.7555216 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 149 symmetry adapted cartesian basis functions of A' symmetry. There are 102 symmetry adapted cartesian basis functions of A" symmetry. There are 139 symmetry adapted basis functions of A' symmetry. There are 98 symmetry adapted basis functions of A" symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.4904154681 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 237 RedAO= T EigKep= 3.24D-06 NBF= 139 98 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 139 98 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') 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. SCF Done: E(RB3LYP) = -271.646052014 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18292 -10.17325 -10.17319 -10.17100 -10.17067 Alpha occ. eigenvalues -- -10.17065 -10.16846 -0.86082 -0.77534 -0.74788 Alpha occ. eigenvalues -- -0.68879 -0.60828 -0.58749 -0.51524 -0.46492 Alpha occ. eigenvalues -- -0.45671 -0.42423 -0.42310 -0.41236 -0.38925 Alpha occ. eigenvalues -- -0.35977 -0.34628 -0.34305 -0.25652 -0.24757 Alpha virt. eigenvalues -- -0.01541 -0.01307 0.00350 0.01711 0.02246 Alpha virt. eigenvalues -- 0.04030 0.04644 0.04726 0.06041 0.06726 Alpha virt. eigenvalues -- 0.07748 0.07808 0.08638 0.09791 0.11637 Alpha virt. eigenvalues -- 0.12316 0.12794 0.13069 0.13522 0.14598 Alpha virt. eigenvalues -- 0.15678 0.15745 0.17334 0.17497 0.18073 Alpha virt. eigenvalues -- 0.18351 0.19491 0.20306 0.20822 0.21078 Alpha virt. eigenvalues -- 0.21457 0.22268 0.23428 0.23799 0.24334 Alpha virt. eigenvalues -- 0.24827 0.25720 0.25767 0.27080 0.30411 Alpha virt. eigenvalues -- 0.32406 0.32448 0.33514 0.33808 0.39658 Alpha virt. eigenvalues -- 0.42467 0.45716 0.48460 0.48892 0.49388 Alpha virt. eigenvalues -- 0.51718 0.51906 0.52871 0.53404 0.53596 Alpha virt. eigenvalues -- 0.53926 0.54356 0.56701 0.59419 0.60013 Alpha virt. eigenvalues -- 0.60596 0.62353 0.62830 0.64012 0.64485 Alpha virt. eigenvalues -- 0.64950 0.65010 0.67850 0.68496 0.68522 Alpha virt. eigenvalues -- 0.70715 0.73109 0.73258 0.77201 0.78059 Alpha virt. eigenvalues -- 0.78538 0.80436 0.81111 0.81839 0.82514 Alpha virt. eigenvalues -- 0.83206 0.83291 0.84966 0.87492 0.87543 Alpha virt. eigenvalues -- 0.92993 0.98210 1.01318 1.02632 1.04537 Alpha virt. eigenvalues -- 1.08936 1.10585 1.15130 1.18022 1.18075 Alpha virt. eigenvalues -- 1.21286 1.24523 1.25860 1.28998 1.30345 Alpha virt. eigenvalues -- 1.31929 1.32077 1.32613 1.34336 1.36548 Alpha virt. eigenvalues -- 1.37890 1.39168 1.47918 1.49215 1.51110 Alpha virt. eigenvalues -- 1.54915 1.55044 1.57682 1.60206 1.63100 Alpha virt. eigenvalues -- 1.66788 1.70599 1.73725 1.78457 1.80715 Alpha virt. eigenvalues -- 1.81411 1.90384 1.93449 1.96410 2.00044 Alpha virt. eigenvalues -- 2.10139 2.15988 2.20481 2.21436 2.25261 Alpha virt. eigenvalues -- 2.32933 2.33903 2.35508 2.36899 2.37121 Alpha virt. eigenvalues -- 2.49545 2.57298 2.63758 2.65149 2.67121 Alpha virt. eigenvalues -- 2.68649 2.71015 2.72933 2.74562 2.76482 Alpha virt. eigenvalues -- 2.77271 2.78332 2.84380 2.84598 2.86614 Alpha virt. eigenvalues -- 2.88902 2.90086 2.96449 3.03075 3.07951 Alpha virt. eigenvalues -- 3.09399 3.11368 3.13901 3.15246 3.16498 Alpha virt. eigenvalues -- 3.22067 3.22562 3.27796 3.28963 3.30246 Alpha virt. eigenvalues -- 3.30894 3.31189 3.35285 3.36589 3.42241 Alpha virt. eigenvalues -- 3.43678 3.45775 3.47756 3.51660 3.52696 Alpha virt. eigenvalues -- 3.54372 3.55151 3.58665 3.60115 3.63125 Alpha virt. eigenvalues -- 3.63901 3.64751 3.67625 3.72778 3.75305 Alpha virt. eigenvalues -- 3.76089 3.78100 3.83993 3.84148 3.87302 Alpha virt. eigenvalues -- 3.92982 3.93383 3.95160 3.97374 4.06618 Alpha virt. eigenvalues -- 4.09196 4.17084 4.25770 4.30195 4.53954 Alpha virt. eigenvalues -- 4.58108 4.67033 4.83075 4.87648 5.30094 Alpha virt. eigenvalues -- 23.63835 23.93087 24.00493 24.06089 24.09009 Alpha virt. eigenvalues -- 24.11439 24.21340 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18292 -10.17325 -10.17319 -10.17100 -10.17067 1 1 C 1S 0.00539 -0.00053 0.00000 0.00073 0.00000 2 2S 0.00428 -0.00040 0.00000 0.00057 0.00000 3 2PX 0.00002 -0.00003 0.00000 0.00003 0.00000 4 2PY -0.00026 -0.00002 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00021 0.00000 0.00026 6 3S 0.00162 -0.00036 0.00000 0.00034 0.00000 7 3PX -0.00006 0.00018 0.00000 -0.00018 0.00000 8 3PY -0.00082 0.00001 0.00000 -0.00020 0.00000 9 3PZ 0.00000 0.00000 -0.00102 0.00000 -0.00120 10 4S 0.00557 0.00381 0.00000 0.00081 0.00000 11 4PX -0.00029 0.00063 0.00000 -0.00037 0.00000 12 4PY -0.00120 -0.00283 0.00000 -0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00001 0.00000 -0.00215 14 5S 0.00364 0.04707 0.00000 0.00588 0.00000 15 5PX 0.00007 0.00031 0.00000 0.00008 0.00000 16 5PY 0.00092 -0.01040 0.00000 -0.00125 0.00000 17 5PZ 0.00000 0.00000 0.00015 0.00000 0.00061 18 6D 0 -0.00008 0.00001 0.00000 0.00003 0.00000 19 6D+1 0.00000 0.00000 -0.00004 0.00000 0.00001 20 6D-1 0.00000 0.00000 0.00010 0.00000 -0.00001 21 6D+2 -0.00013 0.00012 0.00000 -0.00005 0.00000 22 6D-2 -0.00001 0.00002 0.00000 -0.00001 0.00000 23 7D 0 0.00024 -0.00004 0.00000 -0.00038 0.00000 24 7D+1 0.00000 0.00000 -0.00001 0.00000 -0.00026 25 7D-1 0.00000 0.00000 0.00070 0.00000 0.00191 26 7D+2 0.00073 -0.00076 0.00000 0.00037 0.00000 27 7D-2 -0.00008 0.00002 0.00000 -0.00012 0.00000 28 2 C 1S 0.56260 -0.00171 0.00000 0.00369 0.00000 29 2S 0.46288 -0.00126 0.00000 0.00317 0.00000 30 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00046 -0.00020 0.00000 -0.00001 0.00000 32 2PZ 0.00000 0.00000 0.00032 0.00000 0.00102 33 3S 0.02337 -0.00095 0.00000 -0.00172 0.00000 34 3PX -0.00002 0.00001 0.00000 -0.00002 0.00000 35 3PY -0.00277 0.00135 0.00000 0.00077 0.00000 36 3PZ 0.00000 0.00000 -0.00173 0.00000 -0.00359 37 4S -0.00905 -0.00934 0.00000 -0.00136 0.00000 38 4PX 0.00008 -0.00015 0.00000 0.00011 0.00000 39 4PY -0.00027 0.00177 0.00000 -0.00206 0.00000 40 4PZ 0.00000 0.00000 -0.00095 0.00000 0.00433 41 5S 0.06162 -0.03942 0.00000 0.03722 0.00000 42 5PX -0.00013 0.00040 0.00000 -0.00005 0.00000 43 5PY -0.02280 -0.02443 0.00000 -0.00936 0.00000 44 5PZ 0.00000 0.00000 -0.00359 0.00000 -0.00498 45 6D 0 0.00050 -0.00021 0.00000 -0.00009 0.00000 46 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000 47 6D-1 0.00000 0.00000 -0.00001 0.00000 -0.00000 48 6D+2 -0.00092 0.00009 0.00000 -0.00004 0.00000 49 6D-2 -0.00002 0.00001 0.00000 -0.00001 0.00000 50 7D 0 0.00374 0.00238 0.00000 0.00026 0.00000 51 7D+1 0.00000 0.00000 -0.00004 0.00000 -0.00003 52 7D-1 0.00000 0.00000 0.00370 0.00000 0.00594 53 7D+2 0.00337 0.00101 0.00000 0.00011 0.00000 54 7D-2 0.00008 -0.00005 0.00000 0.00002 0.00000 55 3 C 1S 0.01271 0.04116 0.04824 -0.06592 0.39509 56 2S 0.01054 0.03405 0.03961 -0.05421 0.32502 57 2PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 58 2PY 0.00052 -0.00058 -0.00049 -0.00009 0.00012 59 2PZ -0.00060 -0.00002 0.00015 -0.00009 0.00027 60 3S 0.00079 0.00057 0.00388 -0.00326 0.01676 61 3PX 0.00000 0.00000 0.00001 0.00000 0.00001 62 3PY -0.00211 0.00238 0.00150 0.00101 -0.00043 63 3PZ 0.00230 0.00058 -0.00127 0.00068 -0.00217 64 4S -0.00010 0.00010 0.00175 -0.00290 -0.01264 65 4PX 0.00003 0.00001 -0.00000 -0.00001 0.00001 66 4PY -0.00382 0.00118 0.00043 0.00384 0.00090 67 4PZ -0.00005 -0.00414 -0.00212 0.00183 0.00419 68 5S -0.05494 0.01815 -0.01381 -0.02116 0.02222 69 5PX 0.00013 -0.00002 -0.00002 0.00010 -0.00013 70 5PY 0.00769 -0.00470 0.00502 -0.00183 -0.00129 71 5PZ 0.00573 -0.00070 -0.00113 0.00740 -0.00610 72 6D 0 -0.00008 0.00007 0.00009 -0.00008 0.00041 73 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 74 6D-1 0.00003 0.00000 -0.00012 0.00008 -0.00012 75 6D+2 -0.00001 0.00004 -0.00009 0.00024 -0.00076 76 6D-2 -0.00001 -0.00000 0.00000 -0.00000 0.00000 77 7D 0 -0.00088 0.00319 0.00242 0.00142 0.00073 78 7D+1 -0.00003 0.00000 -0.00001 0.00001 0.00001 79 7D-1 0.00644 0.00126 0.00016 -0.00184 -0.00059 80 7D+2 0.00023 0.00250 0.00224 -0.00020 0.00137 81 7D-2 0.00004 0.00002 0.00001 0.00000 0.00000 82 4 C 1S -0.00004 0.38919 0.39508 -0.06499 -0.04828 83 2S 0.00005 0.32031 0.32503 -0.05343 -0.03979 84 2PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 85 2PY 0.00023 -0.00013 -0.00000 -0.00052 0.00045 86 2PZ -0.00014 -0.00014 0.00029 -0.00059 0.00006 87 3S -0.00080 0.01504 0.01647 -0.00175 -0.00026 88 3PX 0.00001 0.00001 0.00000 0.00000 -0.00000 89 3PY -0.00163 0.00078 0.00031 0.00194 -0.00119 90 3PZ 0.00098 0.00075 -0.00216 0.00193 -0.00060 91 4S 0.00251 -0.00500 -0.00287 0.00613 0.00694 92 4PX -0.00001 0.00001 0.00000 -0.00001 -0.00000 93 4PY -0.00269 -0.00112 -0.00265 0.00591 0.00020 94 4PZ 0.00051 0.00569 0.00029 -0.00293 -0.00461 95 5S 0.01533 -0.02912 0.01082 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0.00000 0.00001 0.00000 116 3PY -0.00109 -0.00128 0.00000 0.00204 0.00000 117 3PZ 0.00000 0.00000 -0.00373 0.00000 -0.00093 118 4S -0.00676 0.00280 0.00000 -0.00855 0.00000 119 4PX 0.00002 -0.00000 0.00000 0.00000 0.00000 120 4PY -0.00088 0.00415 0.00000 -0.00689 0.00000 121 4PZ 0.00000 0.00000 -0.00551 0.00000 -0.00305 122 5S 0.01301 0.01246 0.00000 0.00053 0.00000 123 5PX 0.00009 0.00003 0.00000 0.00007 0.00000 124 5PY 0.00096 0.00471 0.00000 0.00273 0.00000 125 5PZ 0.00000 0.00000 0.00803 0.00000 0.00828 126 6D 0 -0.00007 0.00009 0.00000 0.00055 0.00000 127 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 -0.00017 0.00000 0.00001 129 6D+2 -0.00003 -0.00013 0.00000 -0.00092 0.00000 130 6D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 131 7D 0 -0.00156 -0.00418 0.00000 0.00118 0.00000 132 7D+1 0.00000 0.00000 0.00001 0.00000 0.00000 133 7D-1 0.00000 0.00000 -0.00541 0.00000 -0.00220 134 7D+2 -0.00040 -0.00085 0.00000 0.00059 0.00000 135 7D-2 0.00001 -0.00000 0.00000 -0.00001 0.00000 136 6 C 1S -0.00004 0.38919 -0.39508 -0.06499 0.04828 137 2S 0.00005 0.32031 -0.32503 -0.05343 0.03979 138 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 139 2PY 0.00023 -0.00013 0.00000 -0.00052 -0.00045 140 2PZ 0.00014 0.00014 0.00029 0.00059 0.00006 141 3S -0.00080 0.01504 -0.01647 -0.00175 0.00026 142 3PX 0.00001 0.00001 -0.00000 0.00000 0.00000 143 3PY -0.00163 0.00078 -0.00031 0.00194 0.00119 144 3PZ -0.00098 -0.00075 -0.00216 -0.00193 -0.00060 145 4S 0.00251 -0.00500 0.00287 0.00613 -0.00694 146 4PX -0.00001 0.00001 -0.00000 -0.00001 0.00000 147 4PY -0.00269 -0.00112 0.00265 0.00591 -0.00020 148 4PZ -0.00051 -0.00569 0.00029 0.00293 -0.00461 149 5S 0.01533 -0.02912 -0.01082 -0.00071 0.02434 150 5PX -0.00009 -0.00005 -0.00001 -0.00008 -0.00009 151 5PY 0.00604 -0.00592 -0.00885 -0.00173 -0.00184 152 5PZ -0.00304 -0.00215 -0.00019 0.00261 0.00479 153 6D 0 0.00002 0.00032 -0.00041 -0.00016 0.00001 154 6D+1 0.00000 -0.00000 0.00000 0.00000 -0.00000 155 6D-1 0.00006 0.00007 0.00009 0.00004 0.00010 156 6D+2 0.00020 -0.00054 0.00074 0.00005 -0.00011 157 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 158 7D 0 0.00116 -0.00148 -0.00099 -0.00215 -0.00210 159 7D+1 -0.00002 -0.00000 0.00001 0.00000 0.00000 160 7D-1 -0.00300 0.00001 0.00080 0.00412 -0.00024 161 7D+2 -0.00041 -0.00136 -0.00130 -0.00011 -0.00160 162 7D-2 0.00001 0.00000 -0.00000 -0.00001 -0.00001 163 7 C 1S 0.01271 0.04116 -0.04824 -0.06592 -0.39509 164 2S 0.01054 0.03405 -0.03961 -0.05421 -0.32502 165 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 166 2PY 0.00052 -0.00058 0.00049 -0.00009 -0.00012 167 2PZ 0.00060 0.00002 0.00015 0.00009 0.00027 168 3S 0.00079 0.00057 -0.00388 -0.00326 -0.01676 169 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 170 3PY -0.00211 0.00238 -0.00150 0.00101 0.00043 171 3PZ -0.00230 -0.00058 -0.00127 -0.00068 -0.00217 172 4S -0.00010 0.00010 -0.00175 -0.00290 0.01264 173 4PX 0.00003 0.00001 0.00000 -0.00001 -0.00001 174 4PY -0.00382 0.00118 -0.00043 0.00384 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5PX 0.02237 16 5PY -0.00563 17 5PZ 0.02263 18 6D 0 0.00267 19 6D+1 0.00208 20 6D-1 0.00211 21 6D+2 0.00337 22 6D-2 0.00205 23 7D 0 0.00334 24 7D+1 0.00119 25 7D-1 0.01132 26 7D+2 0.00857 27 7D-2 0.02023 28 2 C 1S 1.10332 29 2S 0.88516 30 2PX 0.17027 31 2PY 0.22800 32 2PZ 0.24551 33 3S 0.77751 34 3PX 0.42013 35 3PY 0.52954 36 3PZ 0.53614 37 4S 0.31401 38 4PX 0.29047 39 4PY 0.12340 40 4PZ 0.10482 41 5S -0.47651 42 5PX -0.01116 43 5PY -0.11814 44 5PZ -0.07365 45 6D 0 0.00484 46 6D+1 0.00179 47 6D-1 0.00669 48 6D+2 0.00227 49 6D-2 0.00163 50 7D 0 0.02669 51 7D+1 0.02871 52 7D-1 0.03227 53 7D+2 0.01537 54 7D-2 0.02505 55 3 C 1S 1.10326 56 2S 0.88512 57 2PX 0.17531 58 2PY 0.24267 59 2PZ 0.23564 60 3S 0.77839 61 3PX 0.42653 62 3PY 0.52839 63 3PZ 0.51188 64 4S 0.39748 65 4PX 0.35732 66 4PY 0.16844 67 4PZ 0.21792 68 5S 0.18724 69 5PX 0.03152 70 5PY -0.00163 71 5PZ 0.04206 72 6D 0 0.00422 73 6D+1 0.00094 74 6D-1 0.00558 75 6D+2 0.00286 76 6D-2 0.00156 77 7D 0 0.01229 78 7D+1 0.00990 79 7D-1 0.02780 80 7D+2 0.00808 81 7D-2 0.02104 82 4 C 1S 1.10326 83 2S 0.88521 84 2PX 0.17099 85 2PY 0.24297 86 2PZ 0.23868 87 3S 0.77961 88 3PX 0.41973 89 3PY 0.52748 90 3PZ 0.51524 91 4S 0.37102 92 4PX 0.34396 93 4PY 0.17321 94 4PZ 0.19692 95 5S 0.01922 96 5PX 0.02213 97 5PY -0.01306 98 5PZ 0.00058 99 6D 0 0.00440 100 6D+1 0.00102 101 6D-1 0.00550 102 6D+2 0.00286 103 6D-2 0.00169 104 7D 0 0.01152 105 7D+1 0.01008 106 7D-1 0.02018 107 7D+2 0.00774 108 7D-2 0.02169 109 5 C 1S 1.10324 110 2S 0.88523 111 2PX 0.17362 112 2PY 0.23585 113 2PZ 0.24464 114 3S 0.77797 115 3PX 0.42513 116 3PY 0.50823 117 3PZ 0.53185 118 4S 0.36882 119 4PX 0.34908 120 4PY 0.20936 121 4PZ 0.15744 122 5S 0.00294 123 5PX 0.02543 124 5PY 0.02275 125 5PZ -0.01883 126 6D 0 0.00489 127 6D+1 0.00186 128 6D-1 0.00566 129 6D+2 0.00223 130 6D-2 0.00073 131 7D 0 0.02022 132 7D+1 0.02553 133 7D-1 0.01243 134 7D+2 0.00651 135 7D-2 0.00477 136 6 C 1S 1.10326 137 2S 0.88521 138 2PX 0.17099 139 2PY 0.24297 140 2PZ 0.23868 141 3S 0.77961 142 3PX 0.41973 143 3PY 0.52748 144 3PZ 0.51524 145 4S 0.37102 146 4PX 0.34396 147 4PY 0.17321 148 4PZ 0.19692 149 5S 0.01922 150 5PX 0.02213 151 5PY -0.01306 152 5PZ 0.00058 153 6D 0 0.00440 154 6D+1 0.00102 155 6D-1 0.00550 156 6D+2 0.00286 157 6D-2 0.00169 158 7D 0 0.01152 159 7D+1 0.01008 160 7D-1 0.02018 161 7D+2 0.00774 162 7D-2 0.02169 163 7 C 1S 1.10326 164 2S 0.88512 165 2PX 0.17531 166 2PY 0.24267 167 2PZ 0.23564 168 3S 0.77839 169 3PX 0.42653 170 3PY 0.52839 171 3PZ 0.51188 172 4S 0.39748 173 4PX 0.35732 174 4PY 0.16844 175 4PZ 0.21792 176 5S 0.18724 177 5PX 0.03152 178 5PY -0.00163 179 5PZ 0.04206 180 6D 0 0.00422 181 6D+1 0.00094 182 6D-1 0.00558 183 6D+2 0.00286 184 6D-2 0.00156 185 7D 0 0.01229 186 7D+1 0.00990 187 7D-1 0.02780 188 7D+2 0.00808 189 7D-2 0.02104 190 8 H 1S 0.28096 191 2S 0.52527 192 3S 0.08786 193 4PX 0.00624 194 4PY 0.00691 195 4PZ 0.01423 196 9 H 1S 0.28105 197 2S 0.52730 198 3S 0.08250 199 4PX 0.00623 200 4PY 0.00694 201 4PZ 0.01428 202 10 H 1S 0.28093 203 2S 0.52752 204 3S 0.08319 205 4PX 0.00637 206 4PY 0.01779 207 4PZ 0.00342 208 11 H 1S 0.28105 209 2S 0.52730 210 3S 0.08250 211 4PX 0.00623 212 4PY 0.00694 213 4PZ 0.01428 214 12 H 1S 0.28096 215 2S 0.52527 216 3S 0.08786 217 4PX 0.00624 218 4PY 0.00691 219 4PZ 0.01423 220 13 H 1S 0.27746 221 2S 0.49686 222 3S 0.06306 223 4PX 0.01364 224 4PY 0.00567 225 4PZ 0.00507 226 14 H 1S 0.27962 227 2S 0.49607 228 3S 0.07924 229 4PX 0.00711 230 4PY 0.00635 231 4PZ 0.01138 232 15 H 1S 0.27962 233 2S 0.49607 234 3S 0.07924 235 4PX 0.00711 236 4PY 0.00635 237 4PZ 0.01138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.346759 -0.050649 0.103167 -0.105537 0.025678 -0.105537 2 C -0.050649 5.130245 0.083954 0.289417 -0.349763 0.289417 3 C 0.103167 0.083954 5.645996 0.110936 0.179176 -0.368096 4 C -0.105537 0.289417 0.110936 5.259272 0.302154 0.271692 5 C 0.025678 -0.349763 0.179176 0.302154 5.088748 0.302154 6 C -0.105537 0.289417 -0.368096 0.271692 0.302154 5.259272 7 C 0.103167 0.083954 0.240334 -0.368096 0.179176 0.110936 8 H -0.001538 -0.088567 0.023755 -0.011066 0.032277 -0.043591 9 H 0.001936 0.025923 -0.007767 0.023903 -0.067707 0.420584 10 H 0.000135 -0.003311 0.028855 -0.074978 0.430823 -0.074978 11 H 0.001936 0.025923 -0.062563 0.420584 -0.067707 0.023903 12 H -0.001538 -0.088567 0.416987 -0.043591 0.032277 -0.011066 13 H 0.380621 0.008026 -0.018976 0.002178 -0.000967 0.002178 14 H 0.434148 -0.080929 0.014811 0.010541 0.000640 -0.003602 15 H 0.434148 -0.080929 -0.008741 -0.003602 0.000640 0.010541 7 8 9 10 11 12 1 C 0.103167 -0.001538 0.001936 0.000135 0.001936 -0.001538 2 C 0.083954 -0.088567 0.025923 -0.003311 0.025923 -0.088567 3 C 0.240334 0.023755 -0.007767 0.028855 -0.062563 0.416987 4 C -0.368096 -0.011066 0.023903 -0.074978 0.420584 -0.043591 5 C 0.179176 0.032277 -0.067707 0.430823 -0.067707 0.032277 6 C 0.110936 -0.043591 0.420584 -0.074978 0.023903 -0.011066 7 C 5.645996 0.416987 -0.062563 0.028855 -0.007767 0.023755 8 H 0.416987 0.595991 -0.006468 -0.000433 0.000109 -0.000440 9 H -0.062563 -0.006468 0.596552 -0.005754 -0.000434 0.000109 10 H 0.028855 -0.000433 -0.005754 0.596216 -0.005754 -0.000433 11 H -0.007767 0.000109 -0.000434 -0.005754 0.596552 -0.006468 12 H 0.023755 -0.000440 0.000109 -0.000433 -0.006468 0.595991 13 H -0.018976 0.000806 0.000007 -0.000001 0.000007 0.000806 14 H -0.008741 -0.000086 0.000023 -0.000003 -0.000047 0.003737 15 H 0.014811 0.003737 -0.000047 -0.000003 0.000023 -0.000086 13 14 15 1 C 0.380621 0.434148 0.434148 2 C 0.008026 -0.080929 -0.080929 3 C -0.018976 0.014811 -0.008741 4 C 0.002178 0.010541 -0.003602 5 C -0.000967 0.000640 0.000640 6 C 0.002178 -0.003602 0.010541 7 C -0.018976 -0.008741 0.014811 8 H 0.000806 -0.000086 0.003737 9 H 0.000007 0.000023 -0.000047 10 H -0.000001 -0.000003 -0.000003 11 H 0.000007 -0.000047 0.000023 12 H 0.000806 0.003737 -0.000086 13 H 0.571797 -0.032869 -0.032869 14 H -0.032869 0.568636 -0.026487 15 H -0.032869 -0.026487 0.568636 Mulliken charges: 1 1 C -0.566898 2 C 0.805855 3 C -0.381828 4 C -0.083807 5 C -0.087600 6 C -0.083807 7 C -0.381828 8 H 0.078526 9 H 0.081704 10 H 0.080764 11 H 0.081704 12 H 0.078526 13 H 0.138232 14 H 0.120228 15 H 0.120228 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188210 2 C 0.805855 3 C -0.303302 4 C -0.002103 5 C -0.006836 6 C -0.002103 7 C -0.303302 Electronic spatial extent (au): = 717.9304 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0347 Y= 0.3916 Z= -0.0000 Tot= 0.3932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3878 YY= -38.7804 ZZ= -39.1394 XY= -0.0773 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9519 YY= 2.6555 ZZ= 2.2965 XY= -0.0773 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7929 YYY= -4.2235 ZZZ= -0.0000 XYY= 0.0239 XXY= 4.0055 XXZ= -0.0000 XZZ= 0.6334 YZZ= -0.9219 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.0503 YYYY= -619.3840 ZZZZ= -292.3264 XXXY= 0.4701 XXXZ= -0.0000 YYYX= 2.4255 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -122.1330 XXZZ= -69.6177 YYZZ= -148.7993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.4131 N-N= 2.694904154681D+02 E-N=-1.168563911426D+03 KE= 2.704087422590D+02 Symmetry A' KE= 1.878609542370D+02 Symmetry A" KE= 8.254778802200D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.182919 15.953779 2 O -10.173249 15.951754 3 O -10.173191 15.951368 4 O -10.170998 15.953378 5 O -10.170669 15.952627 6 O -10.170647 15.953203 7 O -10.168456 15.953822 8 O -0.860824 1.486173 9 O -0.775337 1.514367 10 O -0.747876 1.607480 11 O -0.688786 1.486342 12 O -0.608283 1.452536 13 O -0.587493 1.462571 14 O -0.515239 1.026721 15 O -0.464915 1.356327 16 O -0.456707 1.318133 17 O -0.424230 0.939823 18 O -0.423101 1.238728 19 O -0.412360 1.311158 20 O -0.389249 1.190071 21 O -0.359774 0.973770 22 O -0.346282 1.489325 23 O -0.343047 1.410933 24 O -0.256521 1.113824 25 O -0.247571 1.156160 26 V -0.015410 1.200432 27 V -0.013075 1.214893 28 V 0.003503 0.298894 29 V 0.017112 0.300285 30 V 0.022463 0.260074 31 V 0.040296 0.275155 32 V 0.046445 0.263927 33 V 0.047256 0.286268 34 V 0.060413 0.256905 35 V 0.067260 0.303265 36 V 0.077480 0.265313 37 V 0.078078 0.278796 38 V 0.086383 0.283745 39 V 0.097906 0.317837 40 V 0.116368 0.455543 41 V 0.123157 0.392729 42 V 0.127941 0.508775 43 V 0.130689 0.284412 44 V 0.135221 0.772882 45 V 0.145982 0.335008 46 V 0.156784 0.443064 47 V 0.157451 0.654565 48 V 0.173337 0.456491 49 V 0.174974 0.438318 50 V 0.180735 0.520164 51 V 0.183505 0.680182 52 V 0.194911 0.836238 53 V 0.203059 0.750680 54 V 0.208216 0.712601 55 V 0.210777 0.340135 56 V 0.214574 0.654864 57 V 0.222683 0.876653 58 V 0.234282 0.910007 59 V 0.237993 0.595674 60 V 0.243336 0.409354 61 V 0.248271 0.725535 62 V 0.257200 0.410324 63 V 0.257673 0.760738 64 V 0.270798 1.023392 65 V 0.304115 1.115838 66 V 0.324062 1.384343 67 V 0.324479 1.370288 68 V 0.335136 1.258006 69 V 0.338084 1.505931 70 V 0.396579 0.912177 71 V 0.424672 1.029995 72 V 0.457157 0.934749 73 V 0.484598 1.182454 74 V 0.488916 1.623489 75 V 0.493876 1.385900 76 V 0.517179 1.392768 77 V 0.519064 1.458091 78 V 0.528706 1.541716 79 V 0.534036 1.392843 80 V 0.535963 1.445174 81 V 0.539260 1.636332 82 V 0.543562 1.339069 83 V 0.567010 1.336342 84 V 0.594190 1.572195 85 V 0.600133 1.613779 86 V 0.605965 1.546571 87 V 0.623530 1.865661 88 V 0.628298 1.570054 89 V 0.640122 1.741442 90 V 0.644849 1.763933 91 V 0.649499 1.638230 92 V 0.650095 1.329806 93 V 0.678496 1.622413 94 V 0.684965 1.790500 95 V 0.685216 1.560130 96 V 0.707154 2.140473 97 V 0.731093 1.738808 98 V 0.732585 1.748216 99 V 0.772010 1.407608 100 V 0.780591 2.307764 101 V 0.785376 2.183453 102 V 0.804357 1.987295 103 V 0.811112 1.801146 104 V 0.818392 1.526938 105 V 0.825145 1.627335 106 V 0.832056 1.554964 107 V 0.832913 1.629446 108 V 0.849660 1.742319 109 V 0.874916 1.585323 110 V 0.875433 2.352985 111 V 0.929927 1.612065 112 V 0.982096 1.621338 113 V 1.013184 1.635099 114 V 1.026318 1.641672 115 V 1.045368 1.676734 116 V 1.089359 1.609650 117 V 1.105855 1.809817 118 V 1.151295 1.782790 119 V 1.180221 1.821493 120 V 1.180749 1.754805 121 V 1.212861 2.241433 122 V 1.245235 2.193520 123 V 1.258598 2.137555 124 V 1.289982 2.365523 125 V 1.303453 2.028025 126 V 1.319291 2.652977 127 V 1.320768 2.593457 128 V 1.326133 2.082555 129 V 1.343360 2.461816 130 V 1.365482 2.325146 131 V 1.378895 2.322122 132 V 1.391683 2.668209 133 V 1.479183 2.203678 134 V 1.492155 2.439522 135 V 1.511105 2.518182 136 V 1.549150 2.791100 137 V 1.550436 2.783063 138 V 1.576815 2.383418 139 V 1.602059 2.593482 140 V 1.630999 2.226927 141 V 1.667877 2.363982 142 V 1.705986 2.771392 143 V 1.737248 3.177103 144 V 1.784568 2.615640 145 V 1.807152 2.641507 146 V 1.814109 2.642673 147 V 1.903836 2.777679 148 V 1.934491 2.740917 149 V 1.964105 2.893402 150 V 2.000444 2.700033 151 V 2.101390 3.005304 152 V 2.159879 3.032912 153 V 2.204810 3.988682 154 V 2.214356 3.922680 155 V 2.252606 3.978209 156 V 2.329328 3.760235 157 V 2.339027 4.516367 158 V 2.355080 4.153487 159 V 2.368992 3.381823 160 V 2.371209 3.450662 161 V 2.495453 3.643470 162 V 2.572985 4.067939 163 V 2.637583 3.965075 164 V 2.651489 6.115536 165 V 2.671207 3.612946 166 V 2.686494 4.012760 167 V 2.710149 4.117589 168 V 2.729332 4.255734 169 V 2.745625 4.127859 170 V 2.764817 4.052961 171 V 2.772710 4.111048 172 V 2.783318 4.654820 173 V 2.843797 6.280717 174 V 2.845984 6.250563 175 V 2.866137 5.396806 176 V 2.889024 5.148478 177 V 2.900860 6.119469 178 V 2.964485 5.102570 179 V 3.030754 5.546036 180 V 3.079510 5.029361 181 V 3.093991 5.467847 182 V 3.113676 5.263368 183 V 3.139007 5.716260 184 V 3.152463 5.534237 185 V 3.164984 5.102467 186 V 3.220672 5.387434 187 V 3.225624 5.788816 188 V 3.277963 5.529937 189 V 3.289626 5.101638 190 V 3.302457 5.025354 191 V 3.308945 5.159581 192 V 3.311894 5.273551 193 V 3.352850 5.378502 194 V 3.365890 5.246610 195 V 3.422411 6.428528 196 V 3.436783 5.833470 197 V 3.457749 5.335864 198 V 3.477564 6.406447 199 V 3.516598 5.658725 200 V 3.526958 5.482354 201 V 3.543719 6.037514 202 V 3.551511 6.433887 203 V 3.586647 5.335196 204 V 3.601146 5.346393 205 V 3.631252 5.425561 206 V 3.639015 5.708686 207 V 3.647510 5.660802 208 V 3.676248 6.383957 209 V 3.727783 5.866336 210 V 3.753053 6.186307 211 V 3.760885 6.103679 212 V 3.780997 5.556404 213 V 3.839933 5.992827 214 V 3.841477 5.977262 215 V 3.873018 6.147719 216 V 3.929817 6.360704 217 V 3.933826 6.194351 218 V 3.951603 6.114466 219 V 3.973745 5.912662 220 V 4.066177 6.033927 221 V 4.091959 5.915760 222 V 4.170845 6.336292 223 V 4.257702 6.331467 224 V 4.301954 6.572678 225 V 4.539544 6.805861 226 V 4.581076 7.012975 227 V 4.670326 7.154377 228 V 4.830751 7.662760 229 V 4.876484 7.833581 230 V 5.300938 8.330858 231 V 23.638352 60.265268 232 V 23.930873 60.307851 233 V 24.004932 60.352087 234 V 24.060888 60.394825 235 V 24.090093 60.435448 236 V 24.114389 60.396995 237 V 24.213402 60.475008 Total kinetic energy from orbitals= 2.704087422590D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C7H8 toluene Storage needed: 169575 in NPA, 225639 in NBO ( 104856325 available) GSVD: LWork= 24927 too small for GESVD, short by 36450 words or 36450 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -10.02412 2 C 1 S Val( 2S) 1.07667 -0.24297 3 C 1 S Ryd( 3S) 0.00064 0.84613 4 C 1 S Ryd( 4S) 0.00005 0.94406 5 C 1 S Ryd( 5S) 0.00000 22.95150 6 C 1 px Val( 2p) 1.20721 -0.09788 7 C 1 px Ryd( 4p) 0.00045 0.53630 8 C 1 px Ryd( 3p) 0.00005 0.21697 9 C 1 px Ryd( 5p) 0.00005 3.16544 10 C 1 py Val( 2p) 1.07697 -0.08800 11 C 1 py Ryd( 4p) 0.00108 0.54400 12 C 1 py Ryd( 3p) 0.00030 0.27643 13 C 1 py Ryd( 5p) 0.00011 3.24954 14 C 1 pz Val( 2p) 1.21398 -0.09615 15 C 1 pz Ryd( 4p) 0.00358 0.60427 16 C 1 pz Ryd( 3p) 0.00010 0.24562 17 C 1 pz Ryd( 5p) 0.00004 3.33166 18 C 1 dxy Ryd( 3d) 0.00072 1.66991 19 C 1 dxy Ryd( 4d) 0.00001 2.74648 20 C 1 dxz Ryd( 3d) 0.00102 1.76837 21 C 1 dxz Ryd( 4d) 0.00005 2.90409 22 C 1 dyz Ryd( 3d) 0.00041 1.79579 23 C 1 dyz Ryd( 4d) 0.00010 2.95530 24 C 1 dx2y2 Ryd( 3d) 0.00152 1.92618 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.14104 26 C 1 dz2 Ryd( 3d) 0.00124 1.84046 27 C 1 dz2 Ryd( 4d) 0.00003 3.01956 28 C 2 S Cor( 1S) 1.99904 -10.03617 29 C 2 S Val( 2S) 0.89046 -0.13932 30 C 2 S Ryd( 3S) 0.00056 1.07772 31 C 2 S Ryd( 4S) 0.00020 1.45137 32 C 2 S Ryd( 5S) 0.00001 21.18738 33 C 2 px Val( 2p) 0.98215 -0.09816 34 C 2 px Ryd( 3p) 0.00135 0.57422 35 C 2 px Ryd( 4p) 0.00039 0.61670 36 C 2 px Ryd( 5p) 0.00007 2.53726 37 C 2 py Val( 2p) 1.05832 -0.05572 38 C 2 py Ryd( 4p) 0.00641 1.25883 39 C 2 py Ryd( 3p) 0.00032 0.77154 40 C 2 py Ryd( 5p) 0.00009 3.29709 41 C 2 pz Val( 2p) 1.08674 -0.05121 42 C 2 pz Ryd( 4p) 0.00326 0.97042 43 C 2 pz Ryd( 3p) 0.00039 0.66977 44 C 2 pz Ryd( 5p) 0.00015 3.46661 45 C 2 dxy Ryd( 3d) 0.00029 1.16382 46 C 2 dxy Ryd( 4d) 0.00026 3.44611 47 C 2 dxz Ryd( 3d) 0.00010 1.20476 48 C 2 dxz Ryd( 4d) 0.00028 3.42233 49 C 2 dyz Ryd( 3d) 0.00071 1.83991 50 C 2 dyz Ryd( 4d) 0.00092 3.81198 51 C 2 dx2y2 Ryd( 3d) 0.00086 1.54899 52 C 2 dx2y2 Ryd( 4d) 0.00018 3.63487 53 C 2 dz2 Ryd( 3d) 0.00091 2.25526 54 C 2 dz2 Ryd( 4d) 0.00071 3.61322 55 C 3 S Cor( 1S) 1.99903 -10.02069 56 C 3 S Val( 2S) 0.93943 -0.15158 57 C 3 S Ryd( 4S) 0.00121 1.09027 58 C 3 S Ryd( 3S) 0.00011 0.68329 59 C 3 S Ryd( 5S) 0.00001 21.81237 60 C 3 px Val( 2p) 1.01006 -0.10587 61 C 3 px Ryd( 4p) 0.00110 0.52156 62 C 3 px Ryd( 3p) 0.00046 0.31237 63 C 3 px Ryd( 5p) 0.00002 2.80998 64 C 3 py Val( 2p) 1.09434 -0.04959 65 C 3 py Ryd( 4p) 0.00479 0.96419 66 C 3 py Ryd( 3p) 0.00040 0.48456 67 C 3 py Ryd( 5p) 0.00016 3.47288 68 C 3 pz Val( 2p) 1.14348 -0.05023 69 C 3 pz Ryd( 4p) 0.00553 1.02929 70 C 3 pz Ryd( 3p) 0.00033 0.46261 71 C 3 pz Ryd( 5p) 0.00011 3.40416 72 C 3 dxy Ryd( 3d) 0.00021 1.45311 73 C 3 dxy Ryd( 4d) 0.00014 3.00327 74 C 3 dxz Ryd( 3d) 0.00032 1.41135 75 C 3 dxz Ryd( 4d) 0.00005 2.96191 76 C 3 dyz Ryd( 3d) 0.00081 2.15631 77 C 3 dyz Ryd( 4d) 0.00081 3.58128 78 C 3 dx2y2 Ryd( 3d) 0.00124 2.08588 79 C 3 dx2y2 Ryd( 4d) 0.00008 3.38662 80 C 3 dz2 Ryd( 3d) 0.00092 1.92960 81 C 3 dz2 Ryd( 4d) 0.00037 3.46949 82 C 4 S Cor( 1S) 1.99915 -10.02575 83 C 4 S Val( 2S) 0.94843 -0.16122 84 C 4 S Ryd( 3S) 0.00128 1.20289 85 C 4 S Ryd( 4S) 0.00013 1.24238 86 C 4 S Ryd( 5S) 0.00000 20.97506 87 C 4 px Val( 2p) 0.99429 -0.10564 88 C 4 px Ryd( 4p) 0.00110 0.51351 89 C 4 px Ryd( 3p) 0.00035 0.32232 90 C 4 px Ryd( 5p) 0.00002 2.75688 91 C 4 py Val( 2p) 1.08875 -0.04620 92 C 4 py Ryd( 4p) 0.00500 0.88515 93 C 4 py Ryd( 3p) 0.00037 0.47342 94 C 4 py Ryd( 5p) 0.00017 3.40624 95 C 4 pz Val( 2p) 1.14479 -0.05053 96 C 4 pz Ryd( 4p) 0.00675 1.03166 97 C 4 pz Ryd( 3p) 0.00027 0.38736 98 C 4 pz Ryd( 5p) 0.00010 3.43834 99 C 4 dxy Ryd( 3d) 0.00023 1.47429 100 C 4 dxy Ryd( 4d) 0.00012 2.98365 101 C 4 dxz Ryd( 3d) 0.00027 1.41595 102 C 4 dxz Ryd( 4d) 0.00008 2.92347 103 C 4 dyz Ryd( 3d) 0.00073 2.23212 104 C 4 dyz Ryd( 4d) 0.00072 3.54754 105 C 4 dx2y2 Ryd( 3d) 0.00126 2.10535 106 C 4 dx2y2 Ryd( 4d) 0.00015 3.33300 107 C 4 dz2 Ryd( 3d) 0.00084 1.92835 108 C 4 dz2 Ryd( 4d) 0.00047 3.42377 109 C 5 S Cor( 1S) 1.99914 -10.02408 110 C 5 S Val( 2S) 0.94927 -0.16051 111 C 5 S Ryd( 4S) 0.00118 1.10640 112 C 5 S Ryd( 3S) 0.00011 0.98384 113 C 5 S Ryd( 5S) 0.00001 21.45260 114 C 5 px Val( 2p) 1.00990 -0.10554 115 C 5 px Ryd( 4p) 0.00135 0.51055 116 C 5 px Ryd( 3p) 0.00032 0.31581 117 C 5 px Ryd( 5p) 0.00002 2.75986 118 C 5 py Val( 2p) 1.17085 -0.05106 119 C 5 py Ryd( 4p) 0.00686 1.09837 120 C 5 py Ryd( 3p) 0.00025 0.40420 121 C 5 py Ryd( 5p) 0.00005 3.42428 122 C 5 pz Val( 2p) 1.06403 -0.04686 123 C 5 pz Ryd( 4p) 0.00463 0.78187 124 C 5 pz Ryd( 3p) 0.00050 0.52103 125 C 5 pz Ryd( 5p) 0.00021 3.38061 126 C 5 dxy Ryd( 3d) 0.00031 1.41641 127 C 5 dxy Ryd( 4d) 0.00005 2.87257 128 C 5 dxz Ryd( 3d) 0.00017 1.51950 129 C 5 dxz Ryd( 4d) 0.00014 2.97571 130 C 5 dyz Ryd( 3d) 0.00078 2.09382 131 C 5 dyz Ryd( 4d) 0.00040 3.46011 132 C 5 dx2y2 Ryd( 3d) 0.00104 1.71615 133 C 5 dx2y2 Ryd( 4d) 0.00037 3.25773 134 C 5 dz2 Ryd( 3d) 0.00106 2.48101 135 C 5 dz2 Ryd( 4d) 0.00057 3.49197 136 C 6 S Cor( 1S) 1.99915 -10.02575 137 C 6 S Val( 2S) 0.94843 -0.16122 138 C 6 S Ryd( 3S) 0.00128 1.20289 139 C 6 S Ryd( 4S) 0.00013 1.24238 140 C 6 S Ryd( 5S) 0.00000 20.97506 141 C 6 px Val( 2p) 0.99429 -0.10564 142 C 6 px Ryd( 4p) 0.00110 0.51351 143 C 6 px Ryd( 3p) 0.00035 0.32232 144 C 6 px Ryd( 5p) 0.00002 2.75688 145 C 6 py Val( 2p) 1.08875 -0.04620 146 C 6 py Ryd( 4p) 0.00500 0.88515 147 C 6 py Ryd( 3p) 0.00037 0.47342 148 C 6 py Ryd( 5p) 0.00017 3.40624 149 C 6 pz Val( 2p) 1.14479 -0.05053 150 C 6 pz Ryd( 4p) 0.00675 1.03166 151 C 6 pz Ryd( 3p) 0.00027 0.38736 152 C 6 pz Ryd( 5p) 0.00010 3.43834 153 C 6 dxy Ryd( 3d) 0.00023 1.47429 154 C 6 dxy Ryd( 4d) 0.00012 2.98365 155 C 6 dxz Ryd( 3d) 0.00027 1.41595 156 C 6 dxz Ryd( 4d) 0.00008 2.92347 157 C 6 dyz Ryd( 3d) 0.00073 2.23212 158 C 6 dyz Ryd( 4d) 0.00072 3.54754 159 C 6 dx2y2 Ryd( 3d) 0.00126 2.10535 160 C 6 dx2y2 Ryd( 4d) 0.00015 3.33300 161 C 6 dz2 Ryd( 3d) 0.00084 1.92835 162 C 6 dz2 Ryd( 4d) 0.00047 3.42377 163 C 7 S Cor( 1S) 1.99903 -10.02069 164 C 7 S Val( 2S) 0.93943 -0.15158 165 C 7 S Ryd( 4S) 0.00121 1.09027 166 C 7 S Ryd( 3S) 0.00011 0.68329 167 C 7 S Ryd( 5S) 0.00001 21.81237 168 C 7 px Val( 2p) 1.01006 -0.10587 169 C 7 px Ryd( 4p) 0.00110 0.52156 170 C 7 px Ryd( 3p) 0.00046 0.31237 171 C 7 px Ryd( 5p) 0.00002 2.80998 172 C 7 py Val( 2p) 1.09434 -0.04959 173 C 7 py Ryd( 4p) 0.00479 0.96419 174 C 7 py Ryd( 3p) 0.00040 0.48456 175 C 7 py Ryd( 5p) 0.00016 3.47288 176 C 7 pz Val( 2p) 1.14348 -0.05023 177 C 7 pz Ryd( 4p) 0.00553 1.02929 178 C 7 pz Ryd( 3p) 0.00033 0.46261 179 C 7 pz Ryd( 5p) 0.00011 3.40416 180 C 7 dxy Ryd( 3d) 0.00021 1.45311 181 C 7 dxy Ryd( 4d) 0.00014 3.00327 182 C 7 dxz Ryd( 3d) 0.00032 1.41135 183 C 7 dxz Ryd( 4d) 0.00005 2.96191 184 C 7 dyz Ryd( 3d) 0.00081 2.15631 185 C 7 dyz Ryd( 4d) 0.00081 3.58128 186 C 7 dx2y2 Ryd( 3d) 0.00124 2.08588 187 C 7 dx2y2 Ryd( 4d) 0.00008 3.38662 188 C 7 dz2 Ryd( 3d) 0.00092 1.92960 189 C 7 dz2 Ryd( 4d) 0.00037 3.46949 190 H 8 S Val( 1S) 0.79749 0.04792 191 H 8 S Ryd( 2S) 0.00069 1.25000 192 H 8 S Ryd( 3S) 0.00014 1.82597 193 H 8 px Ryd( 2p) 0.00020 1.94053 194 H 8 py Ryd( 2p) 0.00014 2.65617 195 H 8 pz Ryd( 2p) 0.00034 2.83829 196 H 9 S Val( 1S) 0.79511 0.04965 197 H 9 S Ryd( 2S) 0.00061 1.03804 198 H 9 S Ryd( 3S) 0.00015 2.01533 199 H 9 px Ryd( 2p) 0.00020 1.92087 200 H 9 py Ryd( 2p) 0.00014 2.64436 201 H 9 pz Ryd( 2p) 0.00033 2.80401 202 H 10 S Val( 1S) 0.79458 0.05097 203 H 10 S Ryd( 2S) 0.00048 1.03888 204 H 10 S Ryd( 3S) 0.00015 2.02443 205 H 10 px Ryd( 2p) 0.00021 1.92212 206 H 10 py Ryd( 2p) 0.00041 2.89312 207 H 10 pz Ryd( 2p) 0.00005 2.55000 208 H 11 S Val( 1S) 0.79511 0.04965 209 H 11 S Ryd( 2S) 0.00061 1.03804 210 H 11 S Ryd( 3S) 0.00015 2.01533 211 H 11 px Ryd( 2p) 0.00020 1.92087 212 H 11 py Ryd( 2p) 0.00014 2.64436 213 H 11 pz Ryd( 2p) 0.00033 2.80401 214 H 12 S Val( 1S) 0.79749 0.04792 215 H 12 S Ryd( 2S) 0.00069 1.25000 216 H 12 S Ryd( 3S) 0.00014 1.82597 217 H 12 px Ryd( 2p) 0.00020 1.94053 218 H 12 py Ryd( 2p) 0.00014 2.65617 219 H 12 pz Ryd( 2p) 0.00034 2.83829 220 H 13 S Val( 1S) 0.78694 0.03062 221 H 13 S Ryd( 2S) 0.00076 0.63021 222 H 13 S Ryd( 3S) 0.00010 2.20498 223 H 13 px Ryd( 2p) 0.00022 2.71668 224 H 13 py Ryd( 2p) 0.00014 2.13929 225 H 13 pz Ryd( 2p) 0.00010 1.94650 226 H 14 S Val( 1S) 0.79256 0.03210 227 H 14 S Ryd( 2S) 0.00074 0.70693 228 H 14 S Ryd( 3S) 0.00009 2.10494 229 H 14 px Ryd( 2p) 0.00013 2.14037 230 H 14 py Ryd( 2p) 0.00014 2.23924 231 H 14 pz Ryd( 2p) 0.00018 2.51423 232 H 15 S Val( 1S) 0.79256 0.03210 233 H 15 S Ryd( 2S) 0.00074 0.70693 234 H 15 S Ryd( 3S) 0.00009 2.10494 235 H 15 px Ryd( 2p) 0.00013 2.14037 236 H 15 py Ryd( 2p) 0.00014 2.23924 237 H 15 pz Ryd( 2p) 0.00018 2.51423 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58577 1.99930 4.57482 0.01165 6.58577 C 2 -0.03512 1.99904 4.01767 0.01841 6.03512 C 3 -0.20552 1.99903 4.18731 0.01918 6.20552 C 4 -0.19583 1.99915 4.17626 0.02042 6.19583 C 5 -0.21354 1.99914 4.19405 0.02035 6.21354 C 6 -0.19583 1.99915 4.17626 0.02042 6.19583 C 7 -0.20552 1.99903 4.18731 0.01918 6.20552 H 8 0.20100 0.00000 0.79749 0.00151 0.79900 H 9 0.20347 0.00000 0.79511 0.00142 0.79653 H 10 0.20413 0.00000 0.79458 0.00129 0.79587 H 11 0.20347 0.00000 0.79511 0.00142 0.79653 H 12 0.20100 0.00000 0.79749 0.00151 0.79900 H 13 0.21174 0.00000 0.78694 0.00132 0.78826 H 14 0.20616 0.00000 0.79256 0.00128 0.79384 H 15 0.20616 0.00000 0.79256 0.00128 0.79384 ======================================================================= * Total * 0.00000 13.99385 35.86550 0.14065 50.00000 Natural Population -------------------------------------------------------- Core 13.99385 ( 99.9560% of 14) Valence 35.86550 ( 99.6264% of 36) Natural Minimal Basis 49.85935 ( 99.7187% of 50) Natural Rydberg Basis 0.14065 ( 0.2813% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.50)4p( 0.01) C 2 [core]2S( 0.89)2p( 3.13)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 8 1S( 0.80) H 9 1S( 0.80) H 10 1S( 0.79) H 11 1S( 0.80) H 12 1S( 0.80) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 46.71541 3.28459 7 15 0 3 3 3 0.44 2(2) 1.90 46.71541 3.28459 7 15 0 3 3 3 0.44 3(1) 1.80 46.71541 3.28459 7 15 0 3 3 3 0.44 4(2) 1.80 46.71541 3.28459 7 15 0 3 3 3 0.44 5(1) 1.70 46.71541 3.28459 7 15 0 3 3 3 0.44 6(2) 1.70 46.71541 3.28459 7 15 0 3 3 3 0.44 7(1) 1.60 48.66900 1.33100 7 18 0 0 0 3 0.44 8(2) 1.60 48.03788 1.96212 7 17 0 1 1 3 0.43 9(3) 1.60 48.66900 1.33100 7 18 0 0 0 3 0.44 10(4) 1.60 48.03788 1.96212 7 17 0 1 1 3 0.43 11(5) 1.60 48.66900 1.33100 7 18 0 0 0 3 0.44 12(6) 1.60 48.03788 1.96212 7 17 0 1 1 3 0.43 13(7) 1.60 48.66900 1.33100 7 18 0 0 0 3 0.44 14(8) 1.60 48.03788 1.96212 7 17 0 1 1 3 0.43 15(9) 1.60 48.66900 1.33100 7 18 0 0 0 3 0.44 16(1) 1.50 48.66900 1.33100 7 18 0 0 0 3 0.44 17(2) 1.50 48.03788 1.96212 7 17 0 1 1 3 0.43 18(3) 1.50 48.66900 1.33100 7 18 0 0 0 3 0.44 19(4) 1.50 48.03788 1.96212 7 17 0 1 1 3 0.43 20(5) 1.50 48.66900 1.33100 7 18 0 0 0 3 0.44 21(6) 1.50 48.03788 1.96212 7 17 0 1 1 3 0.43 22(7) 1.50 48.66900 1.33100 7 18 0 0 0 3 0.44 23(8) 1.50 48.03788 1.96212 7 17 0 1 1 3 0.43 24(9) 1.50 48.66900 1.33100 7 18 0 0 0 3 0.44 25(1) 1.60 48.66900 1.33100 7 18 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99386 ( 99.956% of 14) Valence Lewis 34.67514 ( 96.320% of 36) ================== ============================ Total Lewis 48.66900 ( 97.338% of 50) ----------------------------------------------------- Valence non-Lewis 1.24198 ( 2.484% of 50) Rydberg non-Lewis 0.08902 ( 0.178% of 50) ================== ============================ Total non-Lewis 1.33100 ( 2.662% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98286) BD ( 1) C 1 - C 2 ( 49.14%) 0.7010* C 1 s( 30.62%)p 2.26( 69.28%)d 0.00( 0.10%) 0.0003 0.5530 0.0185 0.0013 0.0002 0.0215 -0.0012 0.0010 0.0006 -0.8319 0.0109 0.0153 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0012 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0276 0.0008 -0.0155 0.0005 ( 50.86%) 0.7132* C 2 s( 31.19%)p 2.20( 68.76%)d 0.00( 0.05%) -0.0001 0.5585 0.0017 -0.0041 -0.0008 -0.0109 -0.0006 0.0007 0.0001 0.8291 0.0052 -0.0082 -0.0033 0.0000 -0.0000 0.0000 -0.0000 -0.0010 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0163 -0.0079 0.0029 -0.0115 2. (1.97586) BD ( 1) C 1 - H 13 ( 60.49%) 0.7778* C 1 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.09%) 0.0001 -0.4773 0.0079 0.0001 -0.0001 0.8269 0.0065 0.0040 0.0021 -0.2953 0.0146 -0.0016 0.0007 0.0000 0.0000 0.0000 0.0000 0.0140 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0212 -0.0023 0.0161 -0.0006 ( 39.51%) 0.6286* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0000 -0.0139 0.0053 -0.0000 3. (1.98650) BD ( 1) C 1 - H 14 ( 60.26%) 0.7763* C 1 s( 23.30%)p 3.29( 76.62%)d 0.00( 0.08%) -0.0001 0.4827 -0.0047 -0.0005 -0.0001 0.3965 0.0027 0.0023 0.0013 0.3305 -0.0136 0.0040 -0.0007 0.7066 0.0116 0.0016 -0.0003 0.0072 0.0013 0.0198 0.0011 0.0109 0.0030 0.0020 0.0018 0.0161 0.0012 ( 39.74%) 0.6304* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0002 -0.0072 -0.0061 -0.0122 4. (1.98650) BD ( 1) C 1 - H 15 ( 60.26%) 0.7763* C 1 s( 23.30%)p 3.29( 76.62%)d 0.00( 0.08%) -0.0001 0.4827 -0.0047 -0.0005 -0.0001 0.3965 0.0027 0.0023 0.0013 0.3305 -0.0136 0.0040 -0.0007 -0.7066 -0.0116 -0.0016 0.0003 0.0072 0.0013 -0.0198 -0.0011 -0.0109 -0.0030 0.0020 0.0018 0.0161 0.0012 ( 39.74%) 0.6304* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0002 -0.0072 -0.0061 0.0122 5. (1.97368) BD ( 1) C 2 - C 3 ( 50.61%) 0.7114* C 2 s( 34.35%)p 1.91( 65.58%)d 0.00( 0.07%) 0.0000 0.5861 -0.0016 0.0019 0.0004 -0.0003 -0.0002 -0.0001 -0.0001 -0.3948 -0.0166 0.0047 0.0007 0.7067 -0.0167 -0.0065 -0.0003 -0.0000 0.0001 -0.0011 0.0004 -0.0121 -0.0133 -0.0126 0.0012 0.0112 0.0087 ( 49.39%) 0.7028* C 3 s( 36.02%)p 1.77( 63.86%)d 0.00( 0.11%) 0.0001 0.6002 -0.0039 0.0024 0.0013 -0.0038 -0.0011 0.0000 -0.0002 0.4274 -0.0317 -0.0049 -0.0013 -0.6743 -0.0046 0.0140 -0.0030 -0.0004 0.0002 0.0002 -0.0001 -0.0137 -0.0097 -0.0156 0.0046 0.0245 0.0002 6. (1.64751) BD ( 2) C 2 - C 3 ( 48.92%) 0.6994* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0067 0.0013 -0.0003 -0.0001 0.9995 0.0100 0.0174 0.0061 0.0086 0.0001 -0.0002 0.0004 -0.0003 0.0007 -0.0004 0.0001 -0.0152 -0.0070 0.0040 0.0073 0.0003 -0.0001 0.0015 -0.0003 -0.0006 0.0001 ( 51.08%) 0.7147* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0017 0.0010 0.0005 0.0002 0.9995 0.0152 0.0191 0.0030 0.0019 -0.0000 0.0007 -0.0002 -0.0029 -0.0006 -0.0014 0.0002 -0.0008 0.0010 -0.0167 -0.0043 0.0000 -0.0003 0.0004 -0.0004 0.0008 -0.0005 7. (1.97368) BD ( 1) C 2 - C 7 ( 50.61%) 0.7114* C 2 s( 34.35%)p 1.91( 65.58%)d 0.00( 0.07%) 0.0000 0.5861 -0.0016 0.0019 0.0004 -0.0007 -0.0002 -0.0001 -0.0001 -0.3948 -0.0166 0.0047 0.0007 -0.7067 0.0167 0.0065 0.0003 -0.0000 0.0001 0.0011 -0.0004 0.0121 0.0133 -0.0126 0.0012 0.0112 0.0087 ( 49.39%) 0.7028* C 7 s( 36.02%)p 1.77( 63.86%)d 0.00( 0.11%) 0.0001 0.6002 -0.0039 0.0024 0.0013 -0.0036 -0.0011 0.0000 -0.0002 0.4274 -0.0317 -0.0049 -0.0013 0.6743 0.0046 -0.0140 0.0030 -0.0004 0.0002 -0.0002 0.0001 0.0137 0.0097 -0.0156 0.0046 0.0245 0.0002 8. (1.97772) BD ( 1) C 3 - C 4 ( 50.20%) 0.7085* C 3 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) -0.0000 0.5984 -0.0179 -0.0012 -0.0001 0.0005 0.0003 -0.0001 0.0000 -0.7986 0.0180 0.0107 -0.0009 0.0265 -0.0401 0.0051 -0.0014 0.0001 -0.0001 0.0000 -0.0001 0.0060 -0.0021 -0.0307 -0.0010 -0.0023 -0.0111 ( 49.80%) 0.7057* C 4 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5986 -0.0120 -0.0012 0.0001 -0.0001 -0.0002 -0.0001 -0.0000 0.7985 -0.0190 0.0126 0.0014 0.0240 -0.0417 -0.0049 -0.0018 -0.0001 0.0001 -0.0000 -0.0000 -0.0048 0.0014 -0.0312 -0.0009 -0.0016 -0.0117 9. (1.97907) BD ( 1) C 3 - H 12 ( 60.14%) 0.7755* C 3 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.04%) -0.0004 0.5289 0.0179 -0.0014 -0.0012 0.0005 -0.0003 0.0002 0.0001 0.4204 0.0115 -0.0010 -0.0019 0.7366 0.0074 0.0003 -0.0022 -0.0001 0.0001 0.0005 -0.0001 0.0124 0.0099 -0.0047 0.0005 0.0104 0.0070 ( 39.86%) 0.6314* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0009 -0.0001 -0.0105 -0.0181 10. (1.97861) BD ( 1) C 4 - C 5 ( 50.05%) 0.7075* C 4 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) 0.0000 0.5984 -0.0126 0.0005 -0.0000 -0.0027 -0.0001 0.0000 -0.0000 -0.4282 0.0448 -0.0016 0.0012 -0.6746 -0.0036 -0.0127 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0123 0.0100 -0.0157 0.0059 0.0243 0.0005 ( 49.95%) 0.7067* C 5 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.12%) 0.0001 0.5972 -0.0116 -0.0001 0.0003 -0.0018 -0.0001 -0.0000 -0.0000 0.3764 0.0252 -0.0102 0.0020 0.7058 -0.0379 -0.0074 0.0003 0.0000 -0.0000 0.0001 -0.0000 0.0173 0.0082 -0.0205 0.0080 0.0172 0.0029 11. (1.66682) BD ( 2) C 4 - C 5 ( 49.41%) 0.7029* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0000 -0.0001 0.0001 0.9996 0.0174 -0.0158 0.0017 -0.0000 0.0000 0.0003 0.0001 -0.0037 -0.0001 -0.0000 -0.0000 0.0017 -0.0024 -0.0148 -0.0064 -0.0000 -0.0001 -0.0003 0.0001 0.0001 0.0000 ( 50.59%) 0.7113* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0007 -0.0004 -0.0000 -0.0001 0.9995 0.0195 0.0160 0.0017 0.0024 -0.0000 -0.0002 -0.0000 0.0006 -0.0001 0.0001 0.0001 0.0142 0.0039 0.0054 0.0049 0.0000 0.0000 -0.0002 0.0001 -0.0002 0.0001 12. (1.97954) BD ( 1) C 4 - H 11 ( 60.24%) 0.7761* C 4 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.04%) -0.0004 0.5307 0.0206 0.0004 -0.0001 0.0025 0.0001 0.0000 0.0000 -0.4191 -0.0071 0.0010 0.0008 0.7359 0.0147 -0.0013 -0.0016 -0.0001 -0.0000 0.0002 0.0000 -0.0146 -0.0086 -0.0016 -0.0012 0.0104 0.0070 ( 39.76%) 0.6306* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0010 -0.0001 0.0101 -0.0180 13. (1.97861) BD ( 1) C 5 - C 6 ( 49.95%) 0.7067* C 5 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.12%) 0.0001 0.5972 -0.0116 -0.0001 0.0003 -0.0009 -0.0001 0.0000 -0.0000 0.3764 0.0252 -0.0102 0.0020 -0.7058 0.0379 0.0074 -0.0003 0.0000 -0.0000 -0.0001 0.0000 -0.0173 -0.0082 -0.0205 0.0080 0.0172 0.0029 ( 50.05%) 0.7075* C 6 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) 0.0000 0.5984 -0.0126 0.0005 -0.0000 -0.0019 -0.0001 0.0000 -0.0000 -0.4282 0.0448 -0.0016 0.0012 0.6746 0.0036 0.0127 0.0015 0.0000 0.0000 -0.0000 -0.0000 -0.0123 -0.0100 -0.0157 0.0059 0.0243 0.0005 14. (1.97957) BD ( 1) C 5 - H 10 ( 60.27%) 0.7764* C 5 s( 28.52%)p 2.51( 71.44%)d 0.00( 0.04%) 0.0004 -0.5337 -0.0195 -0.0002 0.0006 -0.0017 -0.0000 0.0000 -0.0000 0.8451 0.0156 0.0013 -0.0021 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0140 0.0090 0.0114 0.0063 ( 39.73%) 0.6303* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 0.0001 -0.0207 0.0000 15. (1.97772) BD ( 1) C 6 - C 7 ( 49.80%) 0.7057* C 6 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5986 -0.0120 -0.0012 0.0001 -0.0005 -0.0002 -0.0001 -0.0000 0.7985 -0.0190 0.0126 0.0014 -0.0241 0.0417 0.0049 0.0018 -0.0000 0.0001 0.0000 0.0000 0.0048 -0.0014 -0.0312 -0.0009 -0.0016 -0.0117 ( 50.20%) 0.7085* C 7 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) -0.0000 0.5984 -0.0179 -0.0012 -0.0001 -0.0001 0.0003 -0.0001 0.0000 -0.7986 0.0180 0.0107 -0.0009 -0.0265 0.0401 -0.0051 0.0014 0.0001 -0.0001 -0.0000 0.0000 -0.0060 0.0021 -0.0307 -0.0010 -0.0023 -0.0111 16. (1.67227) BD ( 2) C 6 - C 7 ( 49.41%) 0.7029* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0000 0.0004 0.0001 0.9995 0.0190 -0.0178 0.0019 0.0010 0.0002 -0.0001 -0.0001 0.0038 0.0001 -0.0003 0.0001 0.0122 0.0066 0.0089 0.0012 -0.0001 -0.0000 0.0001 -0.0001 -0.0000 0.0000 ( 50.59%) 0.7113* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0011 -0.0002 0.0003 -0.0000 0.9995 0.0163 0.0195 0.0014 0.0006 -0.0000 0.0004 0.0000 0.0040 0.0001 0.0008 -0.0002 -0.0101 -0.0074 0.0098 0.0005 -0.0003 0.0002 0.0000 -0.0001 0.0006 -0.0003 17. (1.97954) BD ( 1) C 6 - H 9 ( 60.24%) 0.7761* C 6 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0206 -0.0004 0.0001 -0.0034 -0.0001 -0.0000 -0.0000 0.4191 0.0071 -0.0010 -0.0008 0.7359 0.0147 -0.0013 -0.0016 0.0001 0.0000 0.0002 0.0000 -0.0146 -0.0086 0.0016 0.0012 -0.0104 -0.0070 ( 39.76%) 0.6306* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0010 0.0001 -0.0101 -0.0180 18. (1.97907) BD ( 1) C 7 - H 8 ( 60.14%) 0.7755* C 7 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.04%) 0.0004 -0.5289 -0.0179 0.0014 0.0012 -0.0021 0.0003 -0.0002 -0.0001 -0.4204 -0.0115 0.0010 0.0019 0.7366 0.0074 0.0003 -0.0022 0.0001 -0.0001 0.0004 -0.0002 0.0124 0.0099 0.0047 -0.0005 -0.0104 -0.0070 ( 39.86%) 0.6314* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0009 0.0001 0.0105 -0.0181 19. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0003 -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 0.0000 0.0000 0.0000 20. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 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 -0.0000 -0.0000 -0.0000 21. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0004 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 22. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0003 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 23. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0004 -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 -0.0000 -0.0000 -0.0000 24. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0003 -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 25. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0004 -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 26. (0.00344) RY*( 1) C 1 s( 0.00%)p 1.00( 96.98%)d 0.03( 3.02%) -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 -0.0162 0.9834 -0.0094 -0.0488 0.0000 -0.0000 -0.0641 0.0924 0.0876 0.0995 0.0000 -0.0000 -0.0000 -0.0000 27. (0.00086) RY*( 2) C 1 s( 0.03%)p99.99( 51.25%)d99.99( 48.72%) 0.0000 -0.0016 -0.0015 0.0173 0.0000 0.0168 -0.6723 0.0894 -0.2152 -0.0013 -0.0709 -0.0295 -0.0107 -0.0000 -0.0000 -0.0000 0.0000 -0.6767 0.0172 -0.0000 -0.0000 -0.0000 -0.0000 0.0191 0.0952 0.0266 -0.1372 28. (0.00046) RY*( 3) C 1 s( 25.33%)p 0.65( 16.39%)d 2.30( 58.28%) -0.0000 0.0009 0.4567 -0.2104 0.0203 0.0033 -0.0632 0.0547 0.0487 -0.0154 -0.1374 -0.0246 -0.3672 0.0000 -0.0000 0.0000 0.0000 0.0517 -0.0132 -0.0000 0.0000 -0.0000 0.0000 0.5927 -0.4354 0.1700 -0.1008 29. (0.00033) RY*( 4) C 1 s( 17.09%)p 4.73( 80.80%)d 0.12( 2.11%) 0.0000 0.0114 0.3922 0.1291 -0.0149 -0.0026 -0.0421 0.0091 -0.0143 0.0321 0.8809 -0.0349 -0.1666 -0.0000 -0.0000 -0.0000 0.0000 -0.0306 -0.0139 -0.0000 0.0000 0.0000 0.0000 -0.1237 0.0385 -0.0417 -0.0381 30. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 43.69%)d 1.29( 56.31%) -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 -0.0094 -0.0021 -0.5847 0.3082 0.0000 0.0000 0.0938 -0.0177 0.6430 -0.3749 0.0000 -0.0000 0.0000 -0.0000 31. (0.00010) RY*( 6) C 1 s( 22.49%)p 2.18( 48.98%)d 1.27( 28.54%) 32. (0.00008) RY*( 7) C 1 s( 0.00%)p 1.00( 9.24%)d 9.82( 90.76%) 33. (0.00002) RY*( 8) C 1 s( 37.53%)p 1.44( 53.89%)d 0.23( 8.58%) 34. (0.00001) RY*( 9) C 1 s( 55.68%)p 0.76( 42.05%)d 0.04( 2.27%) 35. (0.00000) RY*(10) C 1 s( 0.34%)p99.99( 99.32%)d 1.01( 0.34%) 36. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 41.30%)d 1.42( 58.70%) 37. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 81.49%)d 0.23( 18.51%) 38. (0.00001) RY*(13) C 1 s( 0.30%)p99.99( 46.95%)d99.99( 52.74%) 39. (0.00000) RY*(14) C 1 s( 0.88%)p 1.48( 1.30%)d99.99( 97.82%) 40. (0.00000) RY*(15) C 1 s( 98.93%)p 0.01( 0.92%)d 0.00( 0.16%) 41. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 2.51%)d38.90( 97.49%) 42. (0.00000) RY*(17) C 1 s( 1.76%)p55.39( 97.30%)d 0.54( 0.95%) 43. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 24.90%)d 3.02( 75.10%) 44. (0.00001) RY*(19) C 1 s( 19.89%)p 1.59( 31.55%)d 2.44( 48.57%) 45. (0.00001) RY*(20) C 1 s( 10.40%)p 0.37( 3.87%)d 8.25( 85.73%) 46. (0.00001) RY*(21) C 1 s( 9.17%)p 2.60( 23.86%)d 7.30( 66.97%) 47. (0.00001) RY*(22) C 1 s( 0.19%)p 9.63( 1.83%)d99.99( 97.98%) 48. (0.00674) RY*( 1) C 2 s( 2.40%)p37.00( 88.87%)d 3.63( 8.73%) 0.0000 -0.0115 0.1544 0.0045 0.0064 -0.0003 0.0118 -0.0059 -0.0006 0.0198 -0.9422 0.0070 -0.0209 0.0000 0.0000 -0.0000 0.0000 0.0110 -0.0066 0.0001 0.0002 0.0000 -0.0000 0.1010 0.0768 -0.1417 0.2256 49. (0.00299) RY*( 2) C 2 s( 0.00%)p 1.00( 93.80%)d 0.07( 6.20%) -0.0000 0.0000 0.0002 0.0000 0.0000 -0.0009 0.0002 -0.0004 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0185 0.9542 -0.1361 -0.0933 -0.0005 -0.0005 -0.0195 0.0216 0.0952 -0.2282 0.0002 -0.0000 -0.0001 0.0000 50. (0.00157) RY*( 3) C 2 s( 5.03%)p15.73( 79.12%)d 3.15( 15.85%) -0.0000 0.0060 0.2196 0.0419 0.0174 -0.0112 0.8795 0.0057 0.1113 -0.0012 0.0625 0.0051 0.0344 -0.0000 -0.0005 -0.0002 0.0002 0.0905 -0.3395 0.0022 0.0039 0.0002 -0.0000 0.1774 -0.0571 -0.0093 -0.0128 51. (0.00111) RY*( 4) C 2 s( 0.00%)p 1.00( 37.37%)d 1.68( 62.63%) -0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0003 -0.0005 -0.0004 -0.0002 -0.0000 0.0000 -0.0001 0.0000 -0.0134 -0.2415 -0.4902 0.2735 -0.0005 -0.0002 -0.0628 0.0367 0.4903 -0.6170 0.0002 -0.0001 0.0001 -0.0001 52. (0.00103) RY*( 5) C 2 s( 16.47%)p 1.07( 17.56%)d 4.01( 65.98%) -0.0000 -0.0011 0.3675 -0.1714 0.0148 0.0005 -0.1359 -0.0001 -0.0215 -0.0046 -0.0955 -0.3551 0.1464 0.0000 0.0000 0.0001 -0.0001 -0.0369 0.0503 0.0006 0.0011 -0.0002 0.0003 0.3540 -0.1835 0.6328 -0.3106 53. (0.00042) RY*( 6) C 2 s( 44.37%)p 0.64( 28.21%)d 0.62( 27.42%) -0.0000 0.0141 0.5027 0.4366 -0.0119 0.0013 -0.2353 -0.1024 -0.0535 0.0024 0.1802 0.3652 -0.2181 -0.0000 -0.0002 0.0003 0.0000 -0.1180 -0.0154 -0.0011 -0.0018 -0.0005 -0.0000 0.4234 -0.1766 -0.1621 0.1525 54. (0.00042) RY*( 7) C 2 s( 0.02%)p19.03( 0.29%)d99.99( 99.69%) 0.0000 0.0000 0.0027 0.0119 -0.0018 0.0085 0.0101 0.0414 0.0153 0.0003 -0.0004 0.0069 -0.0091 -0.0010 0.0056 0.0246 -0.0023 0.0564 0.0387 -0.4861 -0.8684 -0.0173 -0.0388 0.0045 -0.0051 0.0090 0.0009 55. (0.00020) RY*( 8) C 2 s( 6.15%)p 4.66( 28.69%)d10.60( 65.16%) 0.0000 -0.0019 -0.0708 0.2369 -0.0185 0.0024 0.0800 0.4627 0.1673 0.0042 -0.0300 0.1443 -0.1289 0.0002 0.0001 -0.0030 -0.0005 0.6334 0.4482 0.0413 0.0718 0.0040 0.0043 0.0643 -0.0826 0.1780 0.0038 56. (0.00014) RY*( 9) C 2 s( 60.36%)p 0.16( 9.37%)d 0.50( 30.27%) -0.0000 -0.0006 0.6818 -0.3555 -0.1113 0.0011 -0.0547 0.1362 0.0452 -0.0054 0.1611 -0.0979 0.1859 0.0000 0.0000 -0.0006 -0.0003 0.1879 0.1554 0.0068 0.0113 0.0012 0.0011 -0.3328 0.2116 -0.2489 0.1599 57. (0.00011) RY*(10) C 2 s( 17.97%)p 1.39( 24.95%)d 3.18( 57.09%) 0.0000 -0.0212 0.1294 0.3641 -0.1728 0.0004 0.0306 -0.0988 -0.0137 0.0115 -0.0861 0.3885 0.2830 -0.0000 -0.0000 0.0005 0.0004 -0.0924 -0.1125 -0.0035 -0.0054 -0.0013 -0.0010 -0.5019 0.1146 0.5280 0.0760 58. (0.00009) RY*(11) C 2 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 59. (0.00007) RY*(12) C 2 s( 11.06%)p 2.76( 30.48%)d 5.29( 58.46%) 60. (0.00004) RY*(13) C 2 s( 0.00%)p 1.00( 83.00%)d 0.20( 17.00%) 61. (0.00004) RY*(14) C 2 s( 27.16%)p 1.30( 35.35%)d 1.38( 37.49%) 62. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 1.97%)d49.80( 98.03%) 63. (0.00000) RY*(16) C 2 s( 8.84%)p 8.10( 71.61%)d 2.21( 19.56%) 64. (0.00000) RY*(17) C 2 s( 0.01%)p 1.00( 97.49%)d 0.03( 2.50%) 65. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 70.45%)d 0.42( 29.55%) 66. (0.00000) RY*(19) C 2 s( 96.50%)p 0.01( 1.11%)d 0.02( 2.38%) 67. (0.00000) RY*(20) C 2 s( 3.66%)p 0.27( 1.00%)d26.06( 95.34%) 68. (0.00000) RY*(21) C 2 s( 0.06%)p99.99( 63.42%)d99.99( 36.52%) 69. (0.00000) RY*(22) C 2 s( 0.06%)p99.99( 22.60%)d99.99( 77.34%) 70. (0.00627) RY*( 1) C 3 s( 0.07%)p99.99( 91.00%)d99.99( 8.93%) -0.0000 0.0193 0.0165 -0.0054 -0.0058 0.0005 -0.0072 0.0048 0.0001 -0.0125 0.5975 0.0160 -0.0095 -0.0274 0.7362 -0.0937 0.0318 -0.0012 -0.0002 0.0083 -0.0043 -0.0690 0.2597 -0.0260 0.0653 -0.0024 0.1098 71. (0.00211) RY*( 2) C 3 s( 0.11%)p99.99( 97.68%)d19.70( 2.20%) -0.0000 -0.0106 0.0223 -0.0125 0.0188 -0.0001 -0.0069 0.0066 -0.0013 0.0328 0.7588 -0.1835 -0.1412 -0.0184 -0.5788 0.0934 0.0475 0.0090 -0.0050 0.0119 -0.0092 0.0651 -0.0873 0.0582 0.0204 -0.0019 0.0776 72. (0.00098) RY*( 3) C 3 s( 1.12%)p65.16( 73.04%)d23.06( 25.84%) -0.0000 -0.0000 0.0971 0.0421 0.0024 -0.0111 0.8193 0.2111 0.0615 0.0033 -0.0157 0.0647 -0.0016 -0.0008 -0.0759 -0.0134 0.0127 0.1569 -0.1432 0.3379 -0.0858 -0.1858 0.1486 -0.0863 0.0302 -0.1504 0.0647 73. (0.00090) RY*( 4) C 3 s( 45.20%)p 0.24( 10.76%)d 0.97( 44.05%) 0.0000 0.0053 0.6685 0.0570 0.0421 0.0023 -0.2408 -0.0547 -0.0090 -0.0108 -0.0685 -0.0442 0.1205 -0.0056 -0.1438 -0.0406 0.0537 -0.0185 0.0670 -0.1274 0.0164 -0.4401 0.2643 -0.0700 0.0454 -0.2939 0.2496 74. (0.00052) RY*( 5) C 3 s( 14.11%)p 3.10( 43.76%)d 2.99( 42.13%) 0.0000 0.0066 0.3715 0.0543 -0.0093 0.0006 0.0978 0.0374 -0.0061 -0.0233 -0.0247 -0.4624 0.3635 -0.0041 0.2033 0.1499 -0.1253 -0.0478 -0.0549 0.1488 -0.0181 0.3255 -0.4604 0.0940 0.0804 0.0644 0.2370 75. (0.00037) RY*( 6) C 3 s( 0.52%)p 7.14( 3.70%)d99.99( 95.78%) 0.0000 0.0024 0.0694 0.0165 0.0094 -0.0103 0.1292 0.0169 0.1291 -0.0038 0.0052 -0.0248 0.0005 -0.0020 0.0338 -0.0381 0.0020 0.6514 0.5453 -0.3753 -0.2728 0.0722 -0.0694 0.0710 -0.0321 0.0673 -0.0148 76. (0.00027) RY*( 7) C 3 s( 17.92%)p 1.51( 27.09%)d 3.07( 55.00%) 0.0000 0.0112 0.3283 -0.2656 0.0273 -0.0002 0.0901 -0.0319 0.0131 -0.0213 -0.0620 -0.1634 -0.2029 -0.0058 0.0188 -0.2178 0.3763 -0.1022 0.0043 0.1102 0.0079 -0.0150 0.1328 0.4629 -0.2141 0.4469 -0.2227 77. (0.00017) RY*( 8) C 3 s( 23.14%)p 1.66( 38.50%)d 1.66( 38.35%) 0.0000 -0.0140 -0.1573 0.4438 -0.0974 0.0006 0.0033 -0.0372 0.0056 -0.0073 -0.0543 -0.4269 -0.1239 0.0221 0.0664 0.2312 0.3530 0.0210 0.0046 -0.0306 0.0084 -0.4214 -0.0980 -0.2959 0.0859 0.3002 -0.0991 78. (0.00008) RY*( 9) C 3 s( 48.74%)p 0.58( 28.08%)d 0.48( 23.18%) 79. (0.00007) RY*(10) C 3 s( 7.27%)p 6.20( 45.14%)d 6.54( 47.59%) 80. (0.00004) RY*(11) C 3 s( 12.91%)p 2.26( 29.22%)d 4.48( 57.87%) 81. (0.00003) RY*(12) C 3 s( 8.66%)p 6.80( 58.86%)d 3.75( 32.48%) 82. (0.00001) RY*(13) C 3 s( 4.83%)p 9.84( 47.48%)d 9.88( 47.69%) 83. (0.00002) RY*(14) C 3 s( 9.93%)p 0.97( 9.65%)d 8.10( 80.42%) 84. (0.00000) RY*(15) C 3 s( 1.57%)p 5.53( 8.70%)d57.01( 89.73%) 85. (0.00000) RY*(16) C 3 s( 0.47%)p 2.18( 1.02%)d99.99( 98.51%) 86. (0.00000) RY*(17) C 3 s( 3.82%)p 7.50( 28.60%)d17.71( 67.58%) 87. (0.00000) RY*(18) C 3 s( 0.02%)p99.99( 94.57%)d99.99( 5.41%) 88. (0.00000) RY*(19) C 3 s( 0.01%)p99.99( 96.33%)d99.99( 3.66%) 89. (0.00000) RY*(20) C 3 s( 1.37%)p 5.27( 7.22%)d66.79( 91.42%) 90. (0.00000) RY*(21) C 3 s( 88.81%)p 0.11( 10.16%)d 0.01( 1.03%) 91. (0.00001) RY*(22) C 3 s( 9.54%)p 5.20( 49.61%)d 4.28( 40.86%) 92. (0.00672) RY*( 1) C 4 s( 0.35%)p99.99( 89.97%)d27.36( 9.68%) -0.0000 0.0224 -0.0304 0.0459 -0.0029 -0.0001 0.0067 0.0009 0.0014 0.0196 -0.4246 -0.0557 -0.0377 -0.0271 0.8427 0.0535 0.0258 0.0024 -0.0024 0.0001 0.0007 0.0749 -0.2484 -0.0555 0.0825 -0.0360 0.1352 93. (0.00225) RY*( 2) C 4 s( 0.36%)p99.99( 99.21%)d 1.19( 0.43%) -0.0000 -0.0006 0.0592 0.0105 -0.0026 0.0000 0.0066 0.0013 0.0004 0.0428 0.8536 0.1024 -0.2047 0.0228 0.4393 0.0550 -0.1128 0.0037 -0.0004 0.0013 0.0006 -0.0277 0.0397 0.0035 -0.0075 -0.0389 0.0189 94. (0.00090) RY*( 3) C 4 s( 0.23%)p99.99( 77.23%)d98.45( 22.54%) 0.0000 0.0002 0.0437 -0.0194 0.0016 -0.0122 0.8442 -0.2155 0.1074 -0.0004 -0.0029 0.0337 0.0046 -0.0011 -0.0132 0.0129 0.0083 -0.1208 0.1638 0.4143 -0.1024 0.0297 -0.0282 -0.0023 -0.0084 -0.0091 -0.0049 95. (0.00075) RY*( 4) C 4 s( 54.78%)p 0.14( 7.70%)d 0.69( 37.53%) -0.0000 0.0085 0.7374 -0.0601 0.0176 0.0007 -0.0574 0.0155 -0.0098 0.0036 0.0291 0.1284 0.0117 -0.0148 -0.1074 0.1034 0.1827 0.0043 -0.0132 -0.0275 0.0039 0.4410 -0.3478 0.0232 -0.0989 -0.2133 0.0553 96. (0.00056) RY*( 5) C 4 s( 2.81%)p14.34( 40.28%)d20.25( 56.91%) -0.0000 0.0019 0.1517 -0.0694 -0.0162 0.0001 0.0145 -0.0041 0.0017 0.0034 0.0057 -0.4984 -0.2566 0.0003 -0.0883 -0.2732 -0.0767 0.0133 0.0187 0.0176 0.0065 -0.0280 0.2125 -0.1612 0.2880 -0.3467 0.5414 97. (0.00040) RY*( 6) C 4 s( 0.42%)p 4.45( 1.88%)d99.99( 97.70%) -0.0000 0.0016 0.0082 0.0645 0.0001 0.0071 -0.1080 -0.0725 -0.0134 0.0007 -0.0036 -0.0246 -0.0047 -0.0007 0.0013 0.0306 0.0089 0.7020 0.5300 0.2718 0.3558 0.0021 0.0055 0.0357 -0.0338 0.0033 -0.0196 98. (0.00021) RY*( 7) C 4 s( 55.66%)p 0.18( 9.81%)d 0.62( 34.53%) 0.0000 -0.0017 0.4505 0.5942 -0.0248 -0.0005 0.0234 0.0093 0.0055 0.0046 -0.1053 -0.0177 -0.1076 -0.0131 0.1132 -0.0714 0.2375 -0.0279 -0.0318 -0.0117 -0.0172 -0.3051 0.4301 -0.0896 -0.0902 0.1180 -0.1869 99. (0.00011) RY*( 8) C 4 s( 20.21%)p 0.23( 4.58%)d 3.72( 75.21%) 0.0000 -0.0221 -0.2244 0.3887 0.0121 0.0000 -0.0006 0.0006 -0.0005 -0.0118 0.0791 0.0548 0.1242 0.0278 -0.0461 -0.1151 -0.0693 0.0041 0.0049 0.0026 0.0030 0.5722 0.0450 -0.6242 0.1520 0.0166 -0.0982 100. (0.00006) RY*( 9) C 4 s( 20.28%)p 2.00( 40.62%)d 1.93( 39.10%) 101. (0.00005) RY*(10) C 4 s( 10.21%)p 8.17( 83.36%)d 0.63( 6.43%) 102. (0.00004) RY*(11) C 4 s( 6.15%)p 5.45( 33.53%)d 9.81( 60.32%) 103. (0.00002) RY*(12) C 4 s( 4.34%)p 7.08( 30.73%)d14.95( 64.93%) 104. (0.00001) RY*(13) C 4 s( 3.20%)p13.00( 41.64%)d17.21( 55.15%) 105. (0.00000) RY*(14) C 4 s( 0.97%)p 5.69( 5.53%)d96.18( 93.50%) 106. (0.00000) RY*(15) C 4 s( 0.10%)p99.99( 17.49%)d99.99( 82.41%) 107. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 1.78%)d55.24( 98.22%) 108. (0.00000) RY*(17) C 4 s( 0.06%)p99.99( 98.02%)d33.21( 1.92%) 109. (0.00000) RY*(18) C 4 s( 0.11%)p99.99( 99.42%)d 4.13( 0.47%) 110. (0.00000) RY*(19) C 4 s( 96.74%)p 0.02( 2.07%)d 0.01( 1.19%) 111. (0.00000) RY*(20) C 4 s( 5.58%)p 1.68( 9.37%)d15.23( 85.04%) 112. (0.00000) RY*(21) C 4 s( 2.46%)p14.89( 36.64%)d24.74( 60.89%) 113. (0.00000) RY*(22) C 4 s( 15.08%)p 4.60( 69.32%)d 1.03( 15.60%) 114. (0.00646) RY*( 1) C 5 s( 1.31%)p68.58( 89.68%)d 6.89( 9.01%) 0.0000 -0.0207 0.1102 -0.0065 0.0217 0.0001 -0.0031 0.0008 -0.0001 -0.0302 0.9433 -0.0680 0.0384 -0.0000 -0.0000 0.0000 0.0000 0.0003 0.0001 0.0001 0.0001 -0.0000 0.0000 0.0044 0.1311 -0.0700 0.2607 115. (0.00218) RY*( 2) C 5 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0004 0.0001 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0491 0.9567 -0.1377 -0.2400 -0.0002 0.0001 -0.0025 -0.0008 0.0589 -0.0470 -0.0000 0.0000 -0.0000 0.0000 116. (0.00103) RY*( 3) C 5 s( 0.23%)p99.99( 81.05%)d79.93( 18.72%) -0.0000 0.0007 0.0457 0.0137 0.0081 0.0147 -0.8766 -0.1691 -0.1131 0.0008 0.0023 0.0201 -0.0054 0.0000 0.0008 0.0009 0.0002 0.3971 -0.1583 0.0382 0.0345 0.0001 -0.0002 0.0210 -0.0155 0.0292 -0.0170 117. (0.00071) RY*( 4) C 5 s( 0.00%)p 1.00( 52.80%)d 0.89( 47.20%) -0.0000 0.0000 0.0002 -0.0000 0.0000 0.0001 -0.0009 -0.0002 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0051 0.0213 -0.6734 0.2721 0.0004 -0.0002 -0.0028 -0.0047 -0.3260 0.6047 0.0001 -0.0001 0.0001 -0.0001 118. (0.00066) RY*( 5) C 5 s( 44.52%)p 0.06( 2.83%)d 1.18( 52.64%) -0.0000 0.0076 0.6578 -0.1108 0.0146 -0.0005 0.0545 0.0083 0.0063 0.0105 0.0838 0.0241 -0.1324 -0.0000 -0.0001 0.0001 -0.0001 -0.0237 0.0089 -0.0036 -0.0032 0.0001 -0.0002 0.3701 -0.2701 0.4756 -0.2994 119. (0.00036) RY*( 6) C 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) -0.0000 0.0000 -0.0004 0.0020 0.0004 0.0081 -0.0453 -0.0085 -0.0059 0.0000 -0.0004 0.0010 0.0003 -0.0005 -0.0074 -0.0075 -0.0123 0.0206 -0.0081 -0.7408 -0.6694 0.0048 -0.0087 -0.0009 0.0008 -0.0007 0.0010 120. (0.00020) RY*( 7) C 5 s( 63.79%)p 0.14( 8.80%)d 0.43( 27.41%) -0.0000 0.0026 0.5740 0.5543 -0.0344 -0.0001 0.0101 0.0020 0.0015 0.0182 -0.2120 -0.0423 -0.2021 0.0000 0.0000 0.0000 0.0000 -0.0109 0.0051 0.0007 0.0006 -0.0000 0.0000 -0.1725 0.2201 -0.1651 0.4104 121. (0.00012) RY*( 8) C 5 s( 37.21%)p 0.04( 1.61%)d 1.64( 61.18%) 0.0000 -0.0196 -0.3120 0.5224 0.0378 0.0001 0.0034 0.0037 0.0019 -0.0299 0.0736 -0.0335 0.0932 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0051 0.0003 0.0002 -0.0000 0.0000 -0.1421 0.1631 0.7510 -0.0299 122. (0.00007) RY*( 9) C 5 s( 0.00%)p 1.00( 79.72%)d 0.25( 20.28%) 123. (0.00006) RY*(10) C 5 s( 11.79%)p 6.22( 73.32%)d 1.26( 14.90%) 124. (0.00002) RY*(11) C 5 s( 0.00%)p 1.00( 9.23%)d 9.84( 90.77%) 125. (0.00001) RY*(12) C 5 s( 22.03%)p 0.73( 16.06%)d 2.81( 61.90%) 126. (0.00000) RY*(13) C 5 s( 0.01%)p99.99( 16.59%)d99.99( 83.39%) 127. (0.00000) RY*(14) C 5 s( 0.00%)p 1.00( 2.14%)d45.69( 97.86%) 128. (0.00000) RY*(15) C 5 s( 0.02%)p99.99( 99.95%)d 2.27( 0.04%) 129. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 130. (0.00000) RY*(17) C 5 s( 6.34%)p14.48( 91.77%)d 0.30( 1.90%) 131. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 132. (0.00000) RY*(19) C 5 s( 89.04%)p 0.12( 10.60%)d 0.00( 0.37%) 133. (0.00000) RY*(20) C 5 s( 7.34%)p 0.14( 1.02%)d12.49( 91.65%) 134. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 58.85%)d 0.70( 41.15%) 135. (0.00000) RY*(22) C 5 s( 16.50%)p 0.28( 4.70%)d 4.78( 78.80%) 136. (0.00672) RY*( 1) C 6 s( 0.35%)p99.99( 89.97%)d27.37( 9.68%) -0.0000 0.0224 -0.0304 0.0459 -0.0029 -0.0001 0.0067 0.0009 0.0014 0.0196 -0.4246 -0.0557 -0.0377 0.0271 -0.8427 -0.0535 -0.0258 0.0023 -0.0026 -0.0000 -0.0006 -0.0749 0.2484 -0.0555 0.0825 -0.0360 0.1352 137. (0.00225) RY*( 2) C 6 s( 0.36%)p99.99( 99.21%)d 1.19( 0.43%) -0.0000 -0.0006 0.0592 0.0105 -0.0026 -0.0002 0.0061 0.0015 0.0003 0.0428 0.8536 0.1024 -0.2047 -0.0228 -0.4393 -0.0550 0.1128 0.0039 -0.0004 -0.0010 -0.0007 0.0277 -0.0397 0.0035 -0.0075 -0.0389 0.0189 138. (0.00088) RY*( 3) C 6 s( 0.34%)p99.99( 77.85%)d64.57( 21.81%) -0.0000 0.0001 0.0520 -0.0259 0.0020 -0.0148 0.8502 -0.2039 0.1082 -0.0005 -0.0018 0.0421 0.0068 0.0012 0.0135 -0.0126 -0.0106 -0.2112 0.0927 -0.3747 0.1479 -0.0349 0.0342 -0.0049 -0.0083 -0.0096 -0.0063 139. (0.00075) RY*( 4) C 6 s( 54.70%)p 0.14( 7.81%)d 0.69( 37.49%) -0.0000 0.0086 0.7370 -0.0593 0.0175 0.0012 -0.0690 0.0172 -0.0113 0.0036 0.0291 0.1272 0.0114 0.0148 0.1074 -0.1034 -0.1826 0.0144 -0.0086 0.0291 -0.0096 -0.4406 0.3472 0.0235 -0.0989 -0.2135 0.0556 140. (0.00056) RY*( 5) C 6 s( 2.81%)p14.36( 40.29%)d20.28( 56.91%) -0.0000 0.0019 0.1514 -0.0698 -0.0162 -0.0006 0.0215 -0.0053 0.0026 0.0034 0.0056 -0.4981 -0.2566 -0.0004 0.0883 0.2733 0.0768 0.0088 0.0172 -0.0194 -0.0039 0.0282 -0.2125 -0.1614 0.2882 -0.3466 0.5414 141. (0.00041) RY*( 6) C 6 s( 0.37%)p 3.17( 1.16%)d99.99( 98.47%) -0.0000 0.0015 0.0060 0.0602 0.0001 -0.0105 0.0033 -0.1000 0.0005 0.0005 -0.0043 -0.0227 -0.0051 0.0006 -0.0004 -0.0295 -0.0070 0.6800 0.5473 -0.3241 -0.3395 -0.0014 -0.0057 0.0336 -0.0318 0.0029 -0.0182 142. (0.00021) RY*( 7) C 6 s( 55.68%)p 0.18( 9.80%)d 0.62( 34.51%) -0.0000 -0.0017 0.4505 0.5944 -0.0248 -0.0001 0.0214 0.0097 0.0052 0.0046 -0.1053 -0.0179 -0.1076 0.0131 -0.1132 0.0713 -0.2375 -0.0262 -0.0311 0.0120 0.0163 0.3051 -0.4301 -0.0895 -0.0903 0.1179 -0.1869 143. (0.00011) RY*( 8) C 6 s( 20.21%)p 0.23( 4.58%)d 3.72( 75.22%) 0.0000 -0.0221 -0.2244 0.3887 0.0121 -0.0000 -0.0004 0.0005 -0.0005 -0.0118 0.0791 0.0548 0.1242 -0.0278 0.0461 0.1151 0.0693 0.0039 0.0048 -0.0026 -0.0029 -0.5722 -0.0450 -0.6242 0.1520 0.0166 -0.0982 144. (0.00006) RY*( 9) C 6 s( 29.59%)p 1.23( 36.54%)d 1.14( 33.87%) 145. (0.00004) RY*(10) C 6 s( 5.10%)p12.60( 64.32%)d 5.99( 30.57%) 146. (0.00004) RY*(11) C 6 s( 1.96%)p28.97( 56.65%)d21.17( 41.40%) 147. (0.00002) RY*(12) C 6 s( 4.34%)p 7.08( 30.73%)d14.96( 64.93%) 148. (0.00000) RY*(13) C 6 s( 6.95%)p 7.22( 50.17%)d 6.17( 42.89%) 149. (0.00000) RY*(14) C 6 s( 0.79%)p 8.78( 6.93%)d99.99( 92.28%) 150. (0.00000) RY*(15) C 6 s( 0.06%)p99.99( 15.10%)d99.99( 84.84%) 151. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 1.97%)d49.82( 98.03%) 152. (0.00000) RY*(17) C 6 s( 0.05%)p99.99( 98.40%)d28.88( 1.55%) 153. (0.00000) RY*(18) C 6 s( 0.12%)p99.99( 99.46%)d 3.38( 0.41%) 154. (0.00000) RY*(19) C 6 s( 6.07%)p11.92( 72.38%)d 3.55( 21.55%) 155. (0.00000) RY*(20) C 6 s( 6.28%)p 1.64( 10.31%)d13.28( 83.41%) 156. (0.00001) RY*(21) C 6 s( 9.20%)p 2.72( 25.01%)d 7.15( 65.80%) 157. (0.00000) RY*(22) C 6 s( 94.79%)p 0.02( 1.54%)d 0.04( 3.67%) 158. (0.00627) RY*( 1) C 7 s( 0.07%)p99.99( 91.00%)d99.99( 8.93%) -0.0000 0.0193 0.0165 -0.0054 -0.0058 0.0001 -0.0075 0.0047 0.0001 -0.0125 0.5975 0.0160 -0.0095 0.0274 -0.7362 0.0937 -0.0318 -0.0015 -0.0004 -0.0083 0.0042 0.0690 -0.2596 -0.0260 0.0653 -0.0024 0.1098 159. (0.00211) RY*( 2) C 7 s( 0.11%)p99.99( 97.68%)d19.90( 2.21%) -0.0000 -0.0106 0.0221 -0.0125 0.0187 0.0002 -0.0059 0.0069 -0.0014 0.0328 0.7588 -0.1835 -0.1412 0.0184 0.5788 -0.0935 -0.0475 0.0081 -0.0060 -0.0131 0.0089 -0.0652 0.0873 0.0581 0.0204 -0.0019 0.0777 160. (0.00096) RY*( 3) C 7 s( 4.03%)p16.57( 66.74%)d 7.26( 29.23%) -0.0000 0.0008 0.1937 0.0516 0.0095 -0.0123 0.7790 0.2006 0.0707 0.0017 -0.0251 0.0637 0.0113 0.0017 0.0964 0.0239 -0.0211 0.2128 -0.0811 -0.2765 0.1068 0.2493 -0.1878 -0.0941 0.0336 -0.1895 0.0964 161. (0.00090) RY*( 4) C 7 s( 42.56%)p 0.43( 18.27%)d 0.92( 39.17%) -0.0000 0.0053 0.6492 0.0493 0.0409 0.0063 -0.3619 -0.0857 -0.0235 -0.0113 -0.0656 -0.0583 0.1228 0.0055 0.1304 0.0359 -0.0509 -0.0726 0.0628 0.1568 -0.0413 0.4063 -0.2371 -0.0563 0.0419 -0.2689 0.2401 162. (0.00052) RY*( 5) C 7 s( 13.98%)p 3.16( 44.15%)d 3.00( 41.87%) -0.0000 0.0066 0.3694 0.0564 -0.0094 -0.0015 0.1178 0.0421 0.0021 -0.0233 -0.0239 -0.4611 0.3630 0.0041 -0.2051 -0.1490 0.1268 -0.0057 -0.0262 -0.1323 0.0359 -0.3296 0.4641 0.0947 0.0796 0.0664 0.2355 163. (0.00038) RY*( 6) C 7 s( 0.67%)p 3.89( 2.59%)d99.99( 96.75%) -0.0000 0.0030 0.0800 -0.0039 0.0149 0.0053 0.0494 -0.0120 0.1267 -0.0044 0.0037 -0.0170 -0.0297 0.0025 -0.0247 0.0663 -0.0314 0.6134 0.5698 0.4154 0.2550 -0.0581 0.0410 0.1023 -0.0516 0.0964 -0.0383 164. (0.00027) RY*( 7) C 7 s( 17.64%)p 1.51( 26.69%)d 3.16( 55.67%) -0.0000 0.0110 0.3239 -0.2659 0.0258 -0.0016 0.0924 -0.0291 0.0047 -0.0211 -0.0626 -0.1651 -0.1999 0.0056 -0.0185 0.2120 -0.3749 -0.1390 -0.0354 -0.1414 -0.0228 0.0178 -0.1336 0.4567 -0.2107 0.4426 -0.2206 165. (0.00017) RY*( 8) C 7 s( 23.21%)p 1.66( 38.43%)d 1.65( 38.36%) 0.0000 -0.0140 -0.1576 0.4446 -0.0973 0.0008 0.0026 -0.0375 0.0061 -0.0073 -0.0541 -0.4265 -0.1239 -0.0221 -0.0663 -0.2310 -0.3525 0.0221 0.0069 0.0327 -0.0081 0.4213 0.0982 -0.2963 0.0861 0.2996 -0.0988 166. (0.00008) RY*( 9) C 7 s( 48.70%)p 0.58( 28.41%)d 0.47( 22.89%) 167. (0.00007) RY*(10) C 7 s( 7.32%)p 6.13( 44.85%)d 6.53( 47.83%) 168. (0.00004) RY*(11) C 7 s( 12.82%)p 2.27( 29.16%)d 4.52( 58.02%) 169. (0.00003) RY*(12) C 7 s( 7.48%)p 7.86( 58.79%)d 4.51( 33.73%) 170. (0.00001) RY*(13) C 7 s( 5.08%)p 9.08( 46.09%)d 9.62( 48.83%) 171. (0.00002) RY*(14) C 7 s( 10.41%)p 1.17( 12.19%)d 7.43( 77.40%) 172. (0.00000) RY*(15) C 7 s( 1.49%)p 5.61( 8.39%)d60.29( 90.12%) 173. (0.00000) RY*(16) C 7 s( 0.43%)p 2.44( 1.04%)d99.99( 98.53%) 174. (0.00000) RY*(17) C 7 s( 3.60%)p 7.72( 27.77%)d19.08( 68.63%) 175. (0.00000) RY*(18) C 7 s( 0.03%)p99.99( 94.73%)d99.99( 5.24%) 176. (0.00000) RY*(19) C 7 s( 0.01%)p99.99( 96.32%)d99.99( 3.67%) 177. (0.00000) RY*(20) C 7 s( 1.66%)p 4.67( 7.73%)d54.75( 90.62%) 178. (0.00000) RY*(21) C 7 s( 89.15%)p 0.11( 9.89%)d 0.01( 0.95%) 179. (0.00001) RY*(22) C 7 s( 9.69%)p 5.08( 49.25%)d 4.24( 41.07%) 180. (0.00070) RY*( 1) H 8 s( 99.89%)p 0.00( 0.11%) -0.0013 0.9995 0.0024 0.0306 0.0113 0.0019 181. (0.00020) RY*( 2) H 8 s( 1.81%)p54.11( 98.19%) 0.0012 -0.0307 0.1312 0.9892 0.0188 -0.0546 182. (0.00016) RY*( 3) H 8 s( 84.18%)p 0.19( 15.82%) 0.0070 0.0007 0.9174 -0.1429 0.1888 -0.3197 183. (0.00004) RY*( 4) H 8 s( 4.14%)p23.18( 95.86%) 184. (0.00005) RY*( 5) H 8 s( 10.03%)p 8.98( 89.97%) 185. (0.00061) RY*( 1) H 9 s( 99.03%)p 0.01( 0.97%) 0.0025 0.9951 0.0052 -0.0002 -0.0715 -0.0679 186. (0.00020) RY*( 2) H 9 s( 0.10%)p99.99( 99.90%) 0.0001 0.0001 0.0320 0.9995 0.0002 0.0005 187. (0.00016) RY*( 3) H 9 s( 92.61%)p 0.08( 7.39%) 0.0046 -0.0290 0.9619 -0.0307 -0.0933 -0.2536 188. (0.00005) RY*( 4) H 9 s( 1.33%)p74.14( 98.67%) 189. (0.00004) RY*( 5) H 9 s( 6.98%)p13.33( 93.02%) 190. (0.00049) RY*( 1) H 10 s( 97.63%)p 0.02( 2.37%) 0.0034 0.9880 0.0116 -0.0058 -0.1539 0.0000 191. (0.00021) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0003 0.0044 0.0017 0.9999 -0.0092 0.0000 192. (0.00016) RY*( 3) H 10 s( 95.32%)p 0.05( 4.68%) 0.0035 -0.0452 0.9753 -0.0035 -0.2162 0.0000 193. (0.00005) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 194. (0.00003) RY*( 5) H 10 s( 7.09%)p13.11( 92.91%) 195. (0.00061) RY*( 1) H 11 s( 99.03%)p 0.01( 0.97%) 0.0025 0.9951 0.0052 -0.0002 -0.0715 0.0679 196. (0.00020) RY*( 2) H 11 s( 0.10%)p99.99( 99.90%) 0.0001 0.0001 0.0320 0.9995 0.0002 -0.0005 197. (0.00016) RY*( 3) H 11 s( 92.61%)p 0.08( 7.39%) 0.0046 -0.0290 0.9619 -0.0307 -0.0933 0.2536 198. (0.00005) RY*( 4) H 11 s( 1.33%)p74.14( 98.67%) 199. (0.00004) RY*( 5) H 11 s( 6.98%)p13.33( 93.02%) 200. (0.00070) RY*( 1) H 12 s( 99.89%)p 0.00( 0.11%) -0.0013 0.9995 0.0024 0.0306 0.0113 -0.0019 201. (0.00020) RY*( 2) H 12 s( 1.81%)p54.11( 98.19%) 0.0012 -0.0307 0.1312 0.9892 0.0188 0.0546 202. (0.00016) RY*( 3) H 12 s( 84.18%)p 0.19( 15.82%) 0.0070 0.0007 0.9174 -0.1429 0.1888 0.3197 203. (0.00004) RY*( 4) H 12 s( 4.14%)p23.18( 95.86%) 204. (0.00005) RY*( 5) H 12 s( 10.03%)p 8.98( 89.97%) 205. (0.00079) RY*( 1) H 13 s( 96.03%)p 0.04( 3.97%) -0.0033 0.9799 0.0096 0.0672 -0.1876 -0.0000 206. (0.00014) RY*( 2) H 13 s( 47.59%)p 1.10( 52.41%) 0.0007 -0.1132 0.6805 -0.2937 -0.6617 0.0000 207. (0.00010) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 208. (0.00005) RY*( 4) H 13 s( 50.98%)p 0.96( 49.02%) 209. (0.00005) RY*( 5) H 13 s( 5.42%)p17.45( 94.58%) 210. (0.00077) RY*( 1) H 14 s( 96.03%)p 0.04( 3.97%) -0.0030 0.9799 0.0022 -0.0421 -0.1781 -0.0788 211. (0.00012) RY*( 2) H 14 s( 44.19%)p 1.26( 55.81%) 0.0018 -0.0685 0.6612 0.4933 -0.5447 0.1342 212. (0.00010) RY*( 3) H 14 s( 0.98%)p99.99( 99.02%) 213. (0.00007) RY*( 4) H 14 s( 51.35%)p 0.95( 48.65%) 214. (0.00003) RY*( 5) H 14 s( 7.48%)p12.38( 92.52%) 215. (0.00077) RY*( 1) H 15 s( 96.03%)p 0.04( 3.97%) -0.0030 0.9799 0.0022 -0.0421 -0.1781 0.0788 216. (0.00012) RY*( 2) H 15 s( 44.19%)p 1.26( 55.81%) 0.0018 -0.0685 0.6612 0.4933 -0.5447 -0.1342 217. (0.00010) RY*( 3) H 15 s( 0.98%)p99.99( 99.02%) 218. (0.00007) RY*( 4) H 15 s( 51.35%)p 0.95( 48.65%) 219. (0.00003) RY*( 5) H 15 s( 7.48%)p12.38( 92.52%) 220. (0.01638) BD*( 1) C 1 - C 2 ( 50.86%) 0.7132* C 1 s( 30.62%)p 2.26( 69.28%)d 0.00( 0.10%) 0.0003 0.5530 0.0185 0.0013 0.0002 0.0215 -0.0012 0.0010 0.0006 -0.8319 0.0109 0.0153 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0012 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0276 0.0008 -0.0155 0.0005 ( 49.14%) -0.7010* C 2 s( 31.19%)p 2.20( 68.76%)d 0.00( 0.05%) -0.0001 0.5585 0.0017 -0.0041 -0.0008 -0.0109 -0.0006 0.0007 0.0001 0.8291 0.0052 -0.0082 -0.0033 0.0000 -0.0000 0.0000 -0.0000 -0.0010 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0163 -0.0079 0.0029 -0.0115 221. (0.01072) BD*( 1) C 1 - H 13 ( 39.51%) 0.6286* C 1 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.09%) -0.0001 0.4773 -0.0079 -0.0001 0.0001 -0.8269 -0.0065 -0.0040 -0.0021 0.2953 -0.0146 0.0016 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0140 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0212 0.0023 -0.0161 0.0006 ( 60.49%) -0.7778* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0000 0.0139 -0.0053 0.0000 222. (0.00562) BD*( 1) C 1 - H 14 ( 39.74%) 0.6304* C 1 s( 23.30%)p 3.29( 76.62%)d 0.00( 0.08%) 0.0001 -0.4827 0.0047 0.0005 0.0001 -0.3965 -0.0027 -0.0023 -0.0013 -0.3305 0.0136 -0.0040 0.0007 -0.7066 -0.0116 -0.0016 0.0003 -0.0072 -0.0013 -0.0198 -0.0011 -0.0109 -0.0030 -0.0020 -0.0018 -0.0161 -0.0012 ( 60.26%) -0.7763* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0002 0.0072 0.0061 0.0122 223. (0.00562) BD*( 1) C 1 - H 15 ( 39.74%) 0.6304* C 1 s( 23.30%)p 3.29( 76.62%)d 0.00( 0.08%) 0.0001 -0.4827 0.0047 0.0005 0.0001 -0.3965 -0.0027 -0.0023 -0.0013 -0.3305 0.0136 -0.0040 0.0007 0.7066 0.0116 0.0016 -0.0003 -0.0072 -0.0013 0.0198 0.0011 0.0109 0.0030 -0.0020 -0.0018 -0.0161 -0.0012 ( 60.26%) -0.7763* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0002 0.0072 0.0061 -0.0122 224. (0.02420) BD*( 1) C 2 - C 3 ( 49.39%) 0.7028* C 2 s( 34.35%)p 1.91( 65.58%)d 0.00( 0.07%) -0.0000 -0.5861 0.0016 -0.0019 -0.0004 0.0003 0.0002 0.0001 0.0001 0.3948 0.0166 -0.0047 -0.0007 -0.7067 0.0167 0.0065 0.0003 0.0000 -0.0001 0.0011 -0.0004 0.0121 0.0133 0.0126 -0.0012 -0.0112 -0.0087 ( 50.61%) -0.7114* C 3 s( 36.02%)p 1.77( 63.86%)d 0.00( 0.11%) -0.0001 -0.6002 0.0039 -0.0024 -0.0013 0.0038 0.0011 -0.0000 0.0002 -0.4274 0.0317 0.0049 0.0013 0.6743 0.0046 -0.0140 0.0030 0.0004 -0.0002 -0.0002 0.0001 0.0137 0.0097 0.0156 -0.0046 -0.0245 -0.0002 225. (0.34623) BD*( 2) C 2 - C 3 ( 51.08%) 0.7147* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0067 0.0013 -0.0003 -0.0001 0.9995 0.0100 0.0174 0.0061 0.0086 0.0001 -0.0002 0.0004 -0.0003 0.0007 -0.0004 0.0001 -0.0152 -0.0070 0.0040 0.0073 0.0003 -0.0001 0.0015 -0.0003 -0.0006 0.0001 ( 48.92%) -0.6994* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0017 0.0010 0.0005 0.0002 0.9995 0.0152 0.0191 0.0030 0.0019 -0.0000 0.0007 -0.0002 -0.0029 -0.0006 -0.0014 0.0002 -0.0008 0.0010 -0.0167 -0.0043 0.0000 -0.0003 0.0004 -0.0004 0.0008 -0.0005 226. (0.02420) BD*( 1) C 2 - C 7 ( 49.39%) 0.7028* C 2 s( 34.35%)p 1.91( 65.58%)d 0.00( 0.07%) -0.0000 -0.5861 0.0016 -0.0019 -0.0004 0.0007 0.0002 0.0001 0.0001 0.3948 0.0166 -0.0047 -0.0007 0.7067 -0.0167 -0.0065 -0.0003 0.0000 -0.0001 -0.0011 0.0004 -0.0121 -0.0133 0.0126 -0.0012 -0.0112 -0.0087 ( 50.61%) -0.7114* C 7 s( 36.02%)p 1.77( 63.86%)d 0.00( 0.11%) -0.0001 -0.6002 0.0039 -0.0024 -0.0013 0.0036 0.0011 -0.0000 0.0002 -0.4274 0.0317 0.0049 0.0013 -0.6743 -0.0046 0.0140 -0.0030 0.0004 -0.0002 0.0002 -0.0001 -0.0137 -0.0097 0.0156 -0.0046 -0.0245 -0.0002 227. (0.01567) BD*( 1) C 3 - C 4 ( 49.80%) 0.7057* C 3 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0000 -0.5984 0.0179 0.0012 0.0001 -0.0005 -0.0003 0.0001 -0.0000 0.7986 -0.0180 -0.0107 0.0009 -0.0265 0.0401 -0.0051 0.0014 -0.0001 0.0001 -0.0000 0.0001 -0.0060 0.0021 0.0307 0.0010 0.0023 0.0111 ( 50.20%) -0.7085* C 4 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.11%) -0.0001 -0.5986 0.0120 0.0012 -0.0001 0.0001 0.0002 0.0001 0.0000 -0.7985 0.0190 -0.0126 -0.0014 -0.0240 0.0417 0.0049 0.0018 0.0001 -0.0001 0.0000 0.0000 0.0048 -0.0014 0.0312 0.0009 0.0016 0.0117 228. (0.01489) BD*( 1) C 3 - H 12 ( 39.86%) 0.6314* C 3 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.04%) 0.0004 -0.5289 -0.0179 0.0014 0.0012 -0.0005 0.0003 -0.0002 -0.0001 -0.4204 -0.0115 0.0010 0.0019 -0.7366 -0.0074 -0.0003 0.0022 0.0001 -0.0001 -0.0005 0.0001 -0.0124 -0.0099 0.0047 -0.0005 -0.0104 -0.0070 ( 60.14%) -0.7755* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0009 0.0001 0.0105 0.0181 229. (0.01639) BD*( 1) C 4 - C 5 ( 49.95%) 0.7067* C 4 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) -0.0000 -0.5984 0.0126 -0.0005 0.0000 0.0027 0.0001 -0.0000 0.0000 0.4282 -0.0448 0.0016 -0.0012 0.6746 0.0036 0.0127 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0123 -0.0100 0.0157 -0.0059 -0.0243 -0.0005 ( 50.05%) -0.7075* C 5 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.12%) -0.0001 -0.5972 0.0116 0.0001 -0.0003 0.0018 0.0001 0.0000 0.0000 -0.3764 -0.0252 0.0102 -0.0020 -0.7058 0.0379 0.0074 -0.0003 -0.0000 0.0000 -0.0001 0.0000 -0.0173 -0.0082 0.0205 -0.0080 -0.0172 -0.0029 230. (0.33918) BD*( 2) C 4 - C 5 ( 50.59%) 0.7113* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0000 -0.0001 0.0001 0.9996 0.0174 -0.0158 0.0017 -0.0000 0.0000 0.0003 0.0001 -0.0037 -0.0001 -0.0000 -0.0000 0.0017 -0.0024 -0.0148 -0.0064 -0.0000 -0.0001 -0.0003 0.0001 0.0001 0.0000 ( 49.41%) -0.7029* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0007 -0.0004 -0.0000 -0.0001 0.9995 0.0195 0.0160 0.0017 0.0024 -0.0000 -0.0002 -0.0000 0.0006 -0.0001 0.0001 0.0001 0.0142 0.0039 0.0054 0.0049 0.0000 0.0000 -0.0002 0.0001 -0.0002 0.0001 231. (0.01396) BD*( 1) C 4 - H 11 ( 39.76%) 0.6306* C 4 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0206 -0.0004 0.0001 -0.0025 -0.0001 -0.0000 -0.0000 0.4191 0.0071 -0.0010 -0.0008 -0.7359 -0.0147 0.0013 0.0016 0.0001 0.0000 -0.0002 -0.0000 0.0146 0.0086 0.0016 0.0012 -0.0104 -0.0070 ( 60.24%) -0.7761* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0010 0.0001 -0.0101 0.0180 232. (0.01639) BD*( 1) C 5 - C 6 ( 50.05%) 0.7075* C 5 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.12%) 0.0001 0.5972 -0.0116 -0.0001 0.0003 -0.0009 -0.0001 0.0000 -0.0000 0.3764 0.0252 -0.0102 0.0020 -0.7058 0.0379 0.0074 -0.0003 0.0000 -0.0000 -0.0001 0.0000 -0.0173 -0.0082 -0.0205 0.0080 0.0172 0.0029 ( 49.95%) -0.7067* C 6 s( 35.83%)p 1.79( 64.06%)d 0.00( 0.11%) 0.0000 0.5984 -0.0126 0.0005 -0.0000 -0.0019 -0.0001 0.0000 -0.0000 -0.4282 0.0448 -0.0016 0.0012 0.6746 0.0036 0.0127 0.0015 0.0000 0.0000 -0.0000 -0.0000 -0.0123 -0.0100 -0.0157 0.0059 0.0243 0.0005 233. (0.01416) BD*( 1) C 5 - H 10 ( 39.73%) 0.6303* C 5 s( 28.52%)p 2.51( 71.44%)d 0.00( 0.04%) -0.0004 0.5337 0.0195 0.0002 -0.0006 0.0017 0.0000 -0.0000 0.0000 -0.8451 -0.0156 -0.0013 0.0021 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0140 -0.0090 -0.0114 -0.0063 ( 60.27%) -0.7764* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 -0.0001 0.0207 -0.0000 234. (0.01567) BD*( 1) C 6 - C 7 ( 50.20%) 0.7085* C 6 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5986 -0.0120 -0.0012 0.0001 -0.0005 -0.0002 -0.0001 -0.0000 0.7985 -0.0190 0.0126 0.0014 -0.0241 0.0417 0.0049 0.0018 -0.0000 0.0001 0.0000 0.0000 0.0048 -0.0014 -0.0312 -0.0009 -0.0016 -0.0117 ( 49.80%) -0.7057* C 7 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) -0.0000 0.5984 -0.0179 -0.0012 -0.0001 -0.0001 0.0003 -0.0001 0.0000 -0.7986 0.0180 0.0107 -0.0009 -0.0265 0.0401 -0.0051 0.0014 0.0001 -0.0001 -0.0000 0.0000 -0.0060 0.0021 -0.0307 -0.0010 -0.0023 -0.0111 235. (0.33386) BD*( 2) C 6 - C 7 ( 50.59%) 0.7113* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0000 0.0004 0.0001 0.9995 0.0190 -0.0178 0.0019 0.0010 0.0002 -0.0001 -0.0001 0.0038 0.0001 -0.0003 0.0001 0.0122 0.0066 0.0089 0.0012 -0.0001 -0.0000 0.0001 -0.0001 -0.0000 0.0000 ( 49.41%) -0.7029* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0011 -0.0002 0.0003 -0.0000 0.9995 0.0163 0.0195 0.0014 0.0006 -0.0000 0.0004 0.0000 0.0040 0.0001 0.0008 -0.0002 -0.0101 -0.0074 0.0098 0.0005 -0.0003 0.0002 0.0000 -0.0001 0.0006 -0.0003 236. (0.01396) BD*( 1) C 6 - H 9 ( 39.76%) 0.6306* C 6 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.04%) -0.0004 0.5307 0.0206 0.0004 -0.0001 0.0034 0.0001 0.0000 0.0000 -0.4191 -0.0071 0.0010 0.0008 -0.7359 -0.0147 0.0013 0.0016 -0.0001 -0.0000 -0.0002 -0.0000 0.0146 0.0086 -0.0016 -0.0012 0.0104 0.0070 ( 60.24%) -0.7761* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0010 -0.0001 0.0101 0.0180 237. (0.01489) BD*( 1) C 7 - H 8 ( 39.86%) 0.6314* C 7 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.04%) -0.0004 0.5289 0.0179 -0.0014 -0.0012 0.0021 -0.0003 0.0002 0.0001 0.4204 0.0115 -0.0010 -0.0019 -0.7366 -0.0074 -0.0003 0.0022 -0.0001 0.0001 -0.0004 0.0002 -0.0124 -0.0099 -0.0047 0.0005 0.0104 0.0070 ( 60.14%) -0.7755* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0009 -0.0001 -0.0105 0.0181 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 13 90.0 160.2 90.0 161.5 1.3 -- -- -- 6. BD ( 2) C 2 - C 3 30.9 270.2 90.0 0.5 90.1 90.3 0.1 89.8 8. BD ( 1) C 3 - C 4 89.9 270.0 -- -- -- 91.8 90.0 1.6 10. BD ( 1) C 4 - C 5 149.7 269.9 151.0 269.6 1.3 -- -- -- 11. BD ( 2) C 4 - C 5 149.7 269.9 90.2 0.0 89.9 90.0 0.1 89.9 13. BD ( 1) C 5 - C 6 149.7 89.9 -- -- -- 29.0 269.7 1.3 15. BD ( 1) C 6 - C 7 89.9 90.0 88.2 90.1 1.6 -- -- -- 16. BD ( 2) C 6 - C 7 89.9 90.0 89.8 0.1 89.9 89.7 0.1 90.1 225. BD*( 2) C 2 - C 3 30.9 270.2 90.0 0.5 90.1 90.3 0.1 89.8 230. BD*( 2) C 4 - C 5 149.7 269.9 90.2 0.0 89.9 90.0 0.1 89.9 235. BD*( 2) C 6 - C 7 89.9 90.0 89.8 0.1 89.9 89.7 0.1 90.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 70. RY*( 1) C 3 1.41 1.94 0.047 1. BD ( 1) C 1 - C 2 /158. RY*( 1) C 7 1.41 1.94 0.047 1. BD ( 1) C 1 - C 2 /221. BD*( 1) C 1 - H 13 0.51 1.02 0.020 1. BD ( 1) C 1 - C 2 /224. BD*( 1) C 2 - C 3 1.88 1.20 0.042 1. BD ( 1) C 1 - C 2 /226. BD*( 1) C 2 - C 7 1.88 1.20 0.042 1. BD ( 1) C 1 - C 2 /227. BD*( 1) C 3 - C 4 2.55 1.20 0.049 1. BD ( 1) C 1 - C 2 /234. BD*( 1) C 6 - C 7 2.55 1.20 0.049 2. BD ( 1) C 1 - H 13 / 50. RY*( 3) C 2 0.94 1.36 0.032 2. BD ( 1) C 1 - H 13 /224. BD*( 1) C 2 - C 3 0.51 1.08 0.021 2. BD ( 1) C 1 - H 13 /225. BD*( 2) C 2 - C 3 4.43 0.54 0.048 2. BD ( 1) C 1 - H 13 /226. BD*( 1) C 2 - C 7 0.51 1.08 0.021 3. BD ( 1) C 1 - H 14 /225. BD*( 2) C 2 - C 3 0.86 0.54 0.021 3. BD ( 1) C 1 - H 14 /226. BD*( 1) C 2 - C 7 3.69 1.08 0.056 4. BD ( 1) C 1 - H 15 /224. BD*( 1) C 2 - C 3 3.69 1.08 0.056 4. BD ( 1) C 1 - H 15 /225. BD*( 2) C 2 - C 3 1.03 0.54 0.023 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.97 1.36 0.033 5. BD ( 1) C 2 - C 3 / 92. RY*( 1) C 4 1.52 1.94 0.049 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 4 1.32 2.02 0.046 5. BD ( 1) C 2 - C 3 /158. RY*( 1) C 7 1.30 2.00 0.046 5. BD ( 1) C 2 - C 3 /159. RY*( 2) C 7 0.58 1.83 0.029 5. BD ( 1) C 2 - C 3 /220. BD*( 1) C 1 - C 2 1.65 1.11 0.038 5. BD ( 1) C 2 - C 3 /223. BD*( 1) C 1 - H 15 0.67 1.09 0.024 5. BD ( 1) C 2 - C 3 /226. BD*( 1) C 2 - C 7 3.35 1.27 0.058 5. BD ( 1) C 2 - C 3 /227. BD*( 1) C 3 - C 4 3.18 1.27 0.057 5. BD ( 1) C 2 - C 3 /228. BD*( 1) C 3 - H 12 1.03 1.12 0.030 5. BD ( 1) C 2 - C 3 /231. BD*( 1) C 4 - H 11 2.19 1.13 0.044 5. BD ( 1) C 2 - C 3 /237. BD*( 1) C 7 - H 8 2.64 1.12 0.049 6. BD ( 2) C 2 - C 3 / 27. RY*( 2) C 1 0.66 1.29 0.029 6. BD ( 2) C 2 - C 3 / 94. RY*( 3) C 4 0.81 0.74 0.024 6. BD ( 2) C 2 - C 3 /160. RY*( 3) C 7 0.73 1.00 0.027 6. BD ( 2) C 2 - C 3 /221. BD*( 1) C 1 - H 13 3.17 0.64 0.044 6. BD ( 2) C 2 - C 3 /222. BD*( 1) C 1 - H 14 0.51 0.64 0.018 6. BD ( 2) C 2 - C 3 /223. BD*( 1) C 1 - H 15 1.01 0.64 0.025 6. BD ( 2) C 2 - C 3 /230. BD*( 2) C 4 - C 5 21.78 0.28 0.070 6. BD ( 2) C 2 - C 3 /235. BD*( 2) C 6 - C 7 19.62 0.28 0.066 7. BD ( 1) C 2 - C 7 / 26. RY*( 1) C 1 0.97 1.36 0.033 7. BD ( 1) C 2 - C 7 / 70. RY*( 1) C 3 1.30 2.00 0.046 7. BD ( 1) C 2 - C 7 / 71. RY*( 2) C 3 0.58 1.83 0.029 7. BD ( 1) C 2 - C 7 /136. RY*( 1) C 6 1.52 1.94 0.049 7. BD ( 1) C 2 - C 7 /137. RY*( 2) C 6 1.32 2.02 0.046 7. BD ( 1) C 2 - C 7 /220. BD*( 1) C 1 - C 2 1.65 1.11 0.038 7. BD ( 1) C 2 - C 7 /222. BD*( 1) C 1 - H 14 0.67 1.09 0.024 7. BD ( 1) C 2 - C 7 /224. BD*( 1) C 2 - C 3 3.35 1.27 0.058 7. BD ( 1) C 2 - C 7 /228. BD*( 1) C 3 - H 12 2.64 1.12 0.049 7. BD ( 1) C 2 - C 7 /234. BD*( 1) C 6 - C 7 3.18 1.27 0.057 7. BD ( 1) C 2 - C 7 /236. BD*( 1) C 6 - H 9 2.19 1.13 0.044 7. BD ( 1) C 2 - C 7 /237. BD*( 1) C 7 - H 8 1.03 1.12 0.030 8. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 2 1.25 2.01 0.045 8. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 2 1.48 1.86 0.047 8. BD ( 1) C 3 - C 4 /114. RY*( 1) C 5 1.25 1.98 0.045 8. BD ( 1) C 3 - C 4 /115. RY*( 2) C 5 1.32 2.05 0.047 8. BD ( 1) C 3 - C 4 /220. BD*( 1) C 1 - C 2 3.72 1.11 0.057 8. BD ( 1) C 3 - C 4 /224. BD*( 1) C 2 - C 3 3.47 1.27 0.059 8. BD ( 1) C 3 - C 4 /228. BD*( 1) C 3 - H 12 1.02 1.13 0.030 8. BD ( 1) C 3 - C 4 /229. BD*( 1) C 4 - C 5 2.78 1.27 0.053 8. BD ( 1) C 3 - C 4 /231. BD*( 1) C 4 - H 11 0.97 1.13 0.030 8. BD ( 1) C 3 - C 4 /233. BD*( 1) C 5 - H 10 2.50 1.13 0.048 9. BD ( 1) C 3 - H 12 / 48. RY*( 1) C 2 1.74 1.83 0.051 9. BD ( 1) C 3 - H 12 / 51. RY*( 4) C 2 0.53 3.04 0.036 9. BD ( 1) C 3 - H 12 / 92. RY*( 1) C 4 1.29 1.76 0.043 9. BD ( 1) C 3 - H 12 /224. BD*( 1) C 2 - C 3 0.81 1.09 0.027 9. BD ( 1) C 3 - H 12 /226. BD*( 1) C 2 - C 7 4.43 1.09 0.062 9. BD ( 1) C 3 - H 12 /227. BD*( 1) C 3 - C 4 0.63 1.09 0.023 9. BD ( 1) C 3 - H 12 /229. BD*( 1) C 4 - C 5 3.80 1.09 0.057 10. BD ( 1) C 4 - C 5 / 70. RY*( 1) C 3 0.99 2.00 0.040 10. BD ( 1) C 4 - C 5 / 71. RY*( 2) C 3 1.82 1.83 0.052 10. BD ( 1) C 4 - C 5 /136. RY*( 1) C 6 1.26 1.94 0.044 10. BD ( 1) C 4 - C 5 /137. RY*( 2) C 6 1.35 2.02 0.047 10. BD ( 1) C 4 - C 5 /227. BD*( 1) C 3 - C 4 2.82 1.27 0.054 10. BD ( 1) C 4 - C 5 /228. BD*( 1) C 3 - H 12 2.56 1.13 0.048 10. BD ( 1) C 4 - C 5 /231. BD*( 1) C 4 - H 11 0.98 1.13 0.030 10. BD ( 1) C 4 - C 5 /232. BD*( 1) C 5 - C 6 2.80 1.27 0.053 10. BD ( 1) C 4 - C 5 /233. BD*( 1) C 5 - H 10 1.00 1.13 0.030 10. BD ( 1) C 4 - C 5 /236. BD*( 1) C 6 - H 9 2.58 1.13 0.048 11. BD ( 2) C 4 - C 5 / 72. RY*( 3) C 3 0.71 0.89 0.025 11. BD ( 2) C 4 - C 5 /138. RY*( 3) C 6 1.31 0.70 0.030 11. BD ( 2) C 4 - C 5 /225. BD*( 2) C 2 - C 3 19.25 0.29 0.067 11. BD ( 2) C 4 - C 5 /235. BD*( 2) C 6 - C 7 21.04 0.28 0.069 12. BD ( 1) C 4 - H 11 / 70. RY*( 1) C 3 1.50 1.82 0.047 12. BD ( 1) C 4 - H 11 / 74. RY*( 5) C 3 0.50 2.14 0.029 12. BD ( 1) C 4 - H 11 /114. RY*( 1) C 5 1.49 1.80 0.046 12. BD ( 1) C 4 - H 11 /224. BD*( 1) C 2 - C 3 3.82 1.09 0.058 12. BD ( 1) C 4 - H 11 /227. BD*( 1) C 3 - C 4 0.59 1.09 0.023 12. BD ( 1) C 4 - H 11 /229. BD*( 1) C 4 - C 5 0.57 1.09 0.022 12. BD ( 1) C 4 - H 11 /232. BD*( 1) C 5 - C 6 3.76 1.09 0.057 13. BD ( 1) C 5 - C 6 / 92. RY*( 1) C 4 1.26 1.94 0.044 13. BD ( 1) C 5 - C 6 / 93. RY*( 2) C 4 1.35 2.02 0.047 13. BD ( 1) C 5 - C 6 /158. RY*( 1) C 7 0.99 2.00 0.040 13. BD ( 1) C 5 - C 6 /159. RY*( 2) C 7 1.82 1.83 0.052 13. BD ( 1) C 5 - C 6 /229. BD*( 1) C 4 - C 5 2.80 1.27 0.053 13. BD ( 1) C 5 - C 6 /231. BD*( 1) C 4 - H 11 2.58 1.13 0.048 13. BD ( 1) C 5 - C 6 /233. BD*( 1) C 5 - H 10 1.00 1.13 0.030 13. BD ( 1) C 5 - C 6 /234. BD*( 1) C 6 - C 7 2.83 1.27 0.054 13. BD ( 1) C 5 - C 6 /236. BD*( 1) C 6 - H 9 0.98 1.13 0.030 13. BD ( 1) C 5 - C 6 /237. BD*( 1) C 7 - H 8 2.56 1.13 0.048 14. BD ( 1) C 5 - H 10 / 92. RY*( 1) C 4 1.54 1.76 0.047 14. BD ( 1) C 5 - H 10 /136. RY*( 1) C 6 1.54 1.76 0.047 14. BD ( 1) C 5 - H 10 /227. BD*( 1) C 3 - C 4 3.80 1.09 0.058 14. BD ( 1) C 5 - H 10 /229. BD*( 1) C 4 - C 5 0.62 1.09 0.023 14. BD ( 1) C 5 - H 10 /232. BD*( 1) C 5 - C 6 0.62 1.09 0.023 14. BD ( 1) C 5 - H 10 /234. BD*( 1) C 6 - C 7 3.80 1.09 0.058 15. BD ( 1) C 6 - C 7 / 48. RY*( 1) C 2 1.25 2.01 0.045 15. BD ( 1) C 6 - C 7 / 49. RY*( 2) C 2 1.48 1.86 0.047 15. BD ( 1) C 6 - C 7 /114. RY*( 1) C 5 1.25 1.98 0.045 15. BD ( 1) C 6 - C 7 /115. RY*( 2) C 5 1.32 2.05 0.047 15. BD ( 1) C 6 - C 7 /220. BD*( 1) C 1 - C 2 3.72 1.11 0.057 15. BD ( 1) C 6 - C 7 /226. BD*( 1) C 2 - C 7 3.47 1.27 0.059 15. BD ( 1) C 6 - C 7 /232. BD*( 1) C 5 - C 6 2.78 1.27 0.053 15. BD ( 1) C 6 - C 7 /233. BD*( 1) C 5 - H 10 2.50 1.13 0.048 15. BD ( 1) C 6 - C 7 /236. BD*( 1) C 6 - H 9 0.97 1.13 0.030 15. BD ( 1) C 6 - C 7 /237. BD*( 1) C 7 - H 8 1.02 1.13 0.030 16. BD ( 2) C 6 - C 7 /116. RY*( 3) C 5 1.14 0.70 0.028 16. BD ( 2) C 6 - C 7 /225. BD*( 2) C 2 - C 3 21.22 0.29 0.070 16. BD ( 2) C 6 - C 7 /230. BD*( 2) C 4 - C 5 19.62 0.28 0.067 17. BD ( 1) C 6 - H 9 /114. RY*( 1) C 5 1.49 1.80 0.046 17. BD ( 1) C 6 - H 9 /158. RY*( 1) C 7 1.50 1.82 0.047 17. BD ( 1) C 6 - H 9 /162. RY*( 5) C 7 0.51 2.13 0.029 17. BD ( 1) C 6 - H 9 /226. BD*( 1) C 2 - C 7 3.82 1.09 0.058 17. BD ( 1) C 6 - H 9 /229. BD*( 1) C 4 - C 5 3.76 1.09 0.057 17. BD ( 1) C 6 - H 9 /232. BD*( 1) C 5 - C 6 0.57 1.09 0.022 17. BD ( 1) C 6 - H 9 /234. BD*( 1) C 6 - C 7 0.59 1.09 0.023 18. BD ( 1) C 7 - H 8 / 48. RY*( 1) C 2 1.74 1.83 0.051 18. BD ( 1) C 7 - H 8 / 51. RY*( 4) C 2 0.53 3.04 0.036 18. BD ( 1) C 7 - H 8 /136. RY*( 1) C 6 1.29 1.76 0.043 18. BD ( 1) C 7 - H 8 /224. BD*( 1) C 2 - C 3 4.43 1.09 0.062 18. BD ( 1) C 7 - H 8 /226. BD*( 1) C 2 - C 7 0.81 1.09 0.027 18. BD ( 1) C 7 - H 8 /232. BD*( 1) C 5 - C 6 3.80 1.09 0.057 18. BD ( 1) C 7 - H 8 /234. BD*( 1) C 6 - C 7 0.63 1.09 0.023 19. CR ( 1) C 1 / 48. RY*( 1) C 2 1.16 11.34 0.103 19. CR ( 1) C 1 /224. BD*( 1) C 2 - C 3 0.61 10.60 0.072 19. CR ( 1) C 1 /226. BD*( 1) C 2 - C 7 0.61 10.60 0.072 20. CR ( 1) C 2 / 29. RY*( 4) C 1 1.00 10.93 0.093 20. CR ( 1) C 2 / 71. RY*( 2) C 3 1.51 11.17 0.116 20. CR ( 1) C 2 /159. RY*( 2) C 7 1.50 11.17 0.116 20. CR ( 1) C 2 /227. BD*( 1) C 3 - C 4 0.73 10.61 0.079 20. CR ( 1) C 2 /234. BD*( 1) C 6 - C 7 0.73 10.61 0.079 21. CR ( 1) C 3 / 48. RY*( 1) C 2 0.56 11.34 0.071 21. CR ( 1) C 3 / 49. RY*( 2) C 2 1.85 11.18 0.129 21. CR ( 1) C 3 / 93. RY*( 2) C 4 1.63 11.35 0.121 21. CR ( 1) C 3 /220. BD*( 1) C 1 - C 2 0.87 10.44 0.086 21. CR ( 1) C 3 /226. BD*( 1) C 2 - C 7 0.79 10.60 0.082 21. CR ( 1) C 3 /229. BD*( 1) C 4 - C 5 0.74 10.60 0.079 22. CR ( 1) C 4 / 71. RY*( 2) C 3 1.29 11.16 0.107 22. CR ( 1) C 4 /115. RY*( 2) C 5 1.49 11.39 0.116 22. CR ( 1) C 4 /224. BD*( 1) C 2 - C 3 0.76 10.60 0.081 22. CR ( 1) C 4 /232. BD*( 1) C 5 - C 6 0.70 10.60 0.077 23. CR ( 1) C 5 / 93. RY*( 2) C 4 1.37 11.36 0.111 23. CR ( 1) C 5 /137. RY*( 2) C 6 1.37 11.36 0.111 23. CR ( 1) C 5 /227. BD*( 1) C 3 - C 4 0.72 10.60 0.079 23. CR ( 1) C 5 /234. BD*( 1) C 6 - C 7 0.72 10.60 0.079 24. CR ( 1) C 6 /115. RY*( 2) C 5 1.49 11.39 0.116 24. CR ( 1) C 6 /159. RY*( 2) C 7 1.29 11.16 0.107 24. CR ( 1) C 6 /226. BD*( 1) C 2 - C 7 0.76 10.60 0.081 24. CR ( 1) C 6 /229. BD*( 1) C 4 - C 5 0.70 10.60 0.077 25. CR ( 1) C 7 / 48. RY*( 1) C 2 0.56 11.34 0.071 25. CR ( 1) C 7 / 49. RY*( 2) C 2 1.85 11.18 0.128 25. CR ( 1) C 7 /137. RY*( 2) C 6 1.63 11.35 0.121 25. CR ( 1) C 7 /220. BD*( 1) C 1 - C 2 0.87 10.44 0.086 25. CR ( 1) C 7 /224. BD*( 1) C 2 - C 3 0.79 10.60 0.082 25. CR ( 1) C 7 /232. BD*( 1) C 5 - C 6 0.74 10.60 0.079 225. BD*( 2) C 2 - C 3 / 72. RY*( 3) C 3 1.87 0.61 0.072 225. BD*( 2) C 2 - C 3 / 87. RY*( 18) C 3 0.52 0.38 0.030 225. BD*( 2) C 2 - C 3 /221. BD*( 1) C 1 - H 13 1.72 0.35 0.052 225. BD*( 2) C 2 - C 3 /222. BD*( 1) C 1 - H 14 0.59 0.36 0.031 230. BD*( 2) C 4 - C 5 / 94. RY*( 3) C 4 2.48 0.46 0.073 230. BD*( 2) C 4 - C 5 /108. RY*( 17) C 4 0.91 0.40 0.041 230. BD*( 2) C 4 - C 5 /116. RY*( 3) C 5 2.64 0.42 0.072 230. BD*( 2) C 4 - C 5 /128. RY*( 15) C 5 0.57 0.37 0.031 235. BD*( 2) C 6 - C 7 /138. RY*( 3) C 6 2.16 0.42 0.066 235. BD*( 2) C 6 - C 7 /160. RY*( 3) C 7 1.12 0.72 0.062 235. BD*( 2) C 6 - C 7 /175. RY*( 18) C 7 0.57 0.36 0.032 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H8) 1. BD ( 1) C 1 - C 2 1.98286 -0.62606 227(v),234(v),224(g),226(g) 70(v),158(v),221(g) 2. BD ( 1) C 1 - H 13 1.97586 -0.49753 225(v),50(v),224(v),226(v) 3. BD ( 1) C 1 - H 14 1.98650 -0.50062 226(v),225(v) 4. BD ( 1) C 1 - H 15 1.98650 -0.50062 224(v),225(v) 5. BD ( 1) C 2 - C 3 1.97368 -0.68913 226(g),227(g),237(v),231(v) 220(g),92(v),93(v),158(v) 228(g),26(v),223(v),159(v) 6. BD ( 2) C 2 - C 3 1.64751 -0.24429 230(v),235(v),221(v),223(v) 94(v),160(v),27(v),222(v) 7. BD ( 1) C 2 - C 7 1.97368 -0.68913 224(g),234(g),228(v),236(v) 220(g),136(v),137(v),70(v) 237(g),26(v),222(v),71(v) 8. BD ( 1) C 3 - C 4 1.97772 -0.69300 220(v),224(g),229(g),233(v) 49(v),115(v),48(v),114(v) 228(g),231(g) 9. BD ( 1) C 3 - H 12 1.97907 -0.50986 226(v),229(v),48(v),92(v) 224(g),227(g),51(v) 10. BD ( 1) C 4 - C 5 1.97861 -0.69330 227(g),232(g),236(v),228(v) 71(v),137(v),136(v),70(v) 233(g),231(g) 11. BD ( 2) C 4 - C 5 1.66682 -0.24708 235(v),225(v),138(v),72(v) 12. BD ( 1) C 4 - H 11 1.97954 -0.51176 224(v),232(v),70(v),114(v) 227(g),229(g),74(v) 13. BD ( 1) C 5 - C 6 1.97861 -0.69330 234(g),229(g),231(v),237(v) 159(v),93(v),92(v),158(v) 233(g),236(g) 14. BD ( 1) C 5 - H 10 1.97957 -0.51191 227(v),234(v),92(v),136(v) 229(g),232(g) 15. BD ( 1) C 6 - C 7 1.97772 -0.69300 220(v),226(g),232(g),233(v) 49(v),115(v),48(v),114(v) 237(g),236(g) 16. BD ( 2) C 6 - C 7 1.67227 -0.24736 225(v),230(v),116(v) 17. BD ( 1) C 6 - H 9 1.97954 -0.51176 226(v),229(v),158(v),114(v) 234(g),232(g),162(v) 18. BD ( 1) C 7 - H 8 1.97907 -0.50986 224(v),232(v),48(v),136(v) 226(g),234(g),51(v) 19. CR ( 1) C 1 1.99930 -10.02405 48(v),224(v),226(v) 20. CR ( 1) C 2 1.99904 -10.03622 71(v),159(v),29(v),227(v) 234(v) 21. CR ( 1) C 3 1.99904 -10.02101 49(v),93(v),220(v),226(v) 229(v),48(v) 22. CR ( 1) C 4 1.99915 -10.02600 115(v),71(v),224(v),232(v) 23. CR ( 1) C 5 1.99915 -10.02435 93(v),137(v),227(v),234(v) 24. CR ( 1) C 6 1.99915 -10.02600 115(v),159(v),226(v),229(v) 25. CR ( 1) C 7 1.99904 -10.02101 49(v),137(v),220(v),224(v) 232(v),48(v) 26. RY*( 1) C 1 0.00344 0.67586 27. RY*( 2) C 1 0.00086 1.04535 28. RY*( 3) C 1 0.00046 1.88581 29. RY*( 4) C 1 0.00033 0.89545 30. RY*( 5) C 1 0.00025 0.93277 31. RY*( 6) C 1 0.00010 2.01615 32. RY*( 7) C 1 0.00008 1.21728 33. RY*( 8) C 1 0.00002 0.83152 34. RY*( 9) C 1 0.00001 0.62795 35. RY*( 10) C 1 0.00000 3.07535 36. RY*( 11) C 1 0.00000 1.61936 37. RY*( 12) C 1 0.00000 2.87432 38. RY*( 13) C 1 0.00001 1.26514 39. RY*( 14) C 1 0.00000 2.70959 40. RY*( 15) C 1 0.00000 22.89550 41. RY*( 16) C 1 0.00000 3.52501 42. RY*( 17) C 1 0.00000 0.22595 43. RY*( 18) C 1 0.00001 2.75895 44. RY*( 19) C 1 0.00001 1.40448 45. RY*( 20) C 1 0.00001 3.26025 46. RY*( 21) C 1 0.00001 1.84342 47. RY*( 22) C 1 0.00001 3.07944 48. RY*( 1) C 2 0.00674 1.31540 49. RY*( 2) C 2 0.00299 1.16248 50. RY*( 3) C 2 0.00157 0.86453 51. RY*( 4) C 2 0.00111 2.52954 52. RY*( 5) C 2 0.00103 2.03960 53. RY*( 6) C 2 0.00042 1.32916 54. RY*( 7) C 2 0.00042 3.15454 55. RY*( 8) C 2 0.00020 1.76185 56. RY*( 9) C 2 0.00014 1.73817 57. RY*( 10) C 2 0.00011 3.61427 58. RY*( 11) C 2 0.00009 2.22666 59. RY*( 12) C 2 0.00007 2.57468 60. RY*( 13) C 2 0.00004 3.29605 61. RY*( 14) C 2 0.00004 2.42550 62. RY*( 15) C 2 0.00000 1.57220 63. RY*( 16) C 2 0.00000 2.06243 64. RY*( 17) C 2 0.00000 2.71196 65. RY*( 18) C 2 0.00000 1.42528 66. RY*( 19) C 2 0.00000 19.48213 67. RY*( 20) C 2 0.00000 3.44619 68. RY*( 21) C 2 0.00000 0.79232 69. RY*( 22) C 2 0.00000 2.28475 70. RY*( 1) C 3 0.00627 1.31009 71. RY*( 2) C 3 0.00211 1.13706 72. RY*( 3) C 3 0.00098 0.64685 73. RY*( 4) C 3 0.00090 1.58982 74. RY*( 5) C 3 0.00052 1.63236 75. RY*( 6) C 3 0.00037 2.86055 76. RY*( 7) C 3 0.00027 1.91942 77. RY*( 8) C 3 0.00017 2.02982 78. RY*( 9) C 3 0.00008 1.18422 79. RY*( 10) C 3 0.00007 1.53881 80. RY*( 11) C 3 0.00004 2.08032 81. RY*( 12) C 3 0.00003 3.60863 82. RY*( 13) C 3 0.00001 1.18558 83. RY*( 14) C 3 0.00002 3.32523 84. RY*( 15) C 3 0.00000 2.11436 85. RY*( 16) C 3 0.00000 2.85411 86. RY*( 17) C 3 0.00000 3.10896 87. RY*( 18) C 3 0.00000 0.41661 88. RY*( 19) C 3 0.00000 2.87113 89. RY*( 20) C 3 0.00000 3.28605 90. RY*( 21) C 3 0.00000 19.50200 91. RY*( 22) C 3 0.00001 2.26770 92. RY*( 1) C 4 0.00672 1.24947 93. RY*( 2) C 4 0.00225 1.33113 94. RY*( 3) C 4 0.00090 0.49109 95. RY*( 4) C 4 0.00075 1.70435 96. RY*( 5) C 4 0.00056 1.72969 97. RY*( 6) C 4 0.00040 2.92623 98. RY*( 7) C 4 0.00021 2.03296 99. RY*( 8) C 4 0.00011 1.82262 100. RY*( 9) C 4 0.00006 2.17900 101. RY*( 10) C 4 0.00005 1.83235 102. RY*( 11) C 4 0.00004 2.63030 103. RY*( 12) C 4 0.00002 2.82907 104. RY*( 13) C 4 0.00001 2.31618 105. RY*( 14) C 4 0.00000 1.56630 106. RY*( 15) C 4 0.00000 1.45887 107. RY*( 16) C 4 0.00000 2.75470 108. RY*( 17) C 4 0.00000 0.43533 109. RY*( 18) C 4 0.00000 2.79124 110. RY*( 19) C 4 0.00000 20.36301 111. RY*( 20) C 4 0.00000 3.19706 112. RY*( 21) C 4 0.00000 1.97264 113. RY*( 22) C 4 0.00000 2.37187 114. RY*( 1) C 5 0.00646 1.29023 115. RY*( 2) C 5 0.00218 1.36031 116. RY*( 3) C 5 0.00103 0.45148 117. RY*( 4) C 5 0.00071 1.33169 118. RY*( 5) C 5 0.00066 1.89291 119. RY*( 6) C 5 0.00036 3.07447 120. RY*( 7) C 5 0.00020 1.76953 121. RY*( 8) C 5 0.00012 1.43655 122. RY*( 9) C 5 0.00007 2.40460 123. RY*( 10) C 5 0.00006 2.68377 124. RY*( 11) C 5 0.00002 3.01537 125. RY*( 12) C 5 0.00001 2.04641 126. RY*( 13) C 5 0.00000 1.29590 127. RY*( 14) C 5 0.00000 2.94808 128. RY*( 15) C 5 0.00000 0.40245 129. RY*( 16) C 5 0.00000 1.41383 130. RY*( 17) C 5 0.00000 2.95184 131. RY*( 18) C 5 0.00000 2.79358 132. RY*( 19) C 5 0.00000 19.07758 133. RY*( 20) C 5 0.00000 3.35266 134. RY*( 21) C 5 0.00000 2.10864 135. RY*( 22) C 5 0.00000 2.90505 136. RY*( 1) C 6 0.00672 1.24947 137. RY*( 2) C 6 0.00225 1.33113 138. RY*( 3) C 6 0.00088 0.45362 139. RY*( 4) C 6 0.00075 1.70145 140. RY*( 5) C 6 0.00056 1.72941 141. RY*( 6) C 6 0.00041 2.96777 142. RY*( 7) C 6 0.00021 2.03290 143. RY*( 8) C 6 0.00011 1.82264 144. RY*( 9) C 6 0.00006 1.42870 145. RY*( 10) C 6 0.00004 2.12352 146. RY*( 11) C 6 0.00004 3.08892 147. RY*( 12) C 6 0.00002 2.82907 148. RY*( 13) C 6 0.00000 1.93317 149. RY*( 14) C 6 0.00000 1.49035 150. RY*( 15) C 6 0.00000 1.53098 151. RY*( 16) C 6 0.00000 2.75764 152. RY*( 17) C 6 0.00000 0.44031 153. RY*( 18) C 6 0.00000 2.79339 154. RY*( 19) C 6 0.00000 2.09684 155. RY*( 20) C 6 0.00000 3.15220 156. RY*( 21) C 6 0.00001 3.24322 157. RY*( 22) C 6 0.00000 19.78886 158. RY*( 1) C 7 0.00627 1.31010 159. RY*( 2) C 7 0.00211 1.13698 160. RY*( 3) C 7 0.00096 0.75899 161. RY*( 4) C 7 0.00090 1.44166 162. RY*( 5) C 7 0.00052 1.62175 163. RY*( 6) C 7 0.00038 2.90979 164. RY*( 7) C 7 0.00027 1.93023 165. RY*( 8) C 7 0.00017 2.02767 166. RY*( 9) C 7 0.00008 1.18527 167. RY*( 10) C 7 0.00007 1.53588 168. RY*( 11) C 7 0.00004 2.07344 169. RY*( 12) C 7 0.00003 3.60813 170. RY*( 13) C 7 0.00001 1.17621 171. RY*( 14) C 7 0.00002 3.31434 172. RY*( 15) C 7 0.00000 2.12708 173. RY*( 16) C 7 0.00000 2.85085 174. RY*( 17) C 7 0.00000 3.14747 175. RY*( 18) C 7 0.00000 0.39903 176. RY*( 19) C 7 0.00000 2.87025 177. RY*( 20) C 7 0.00000 3.23051 178. RY*( 21) C 7 0.00000 19.55147 179. RY*( 22) C 7 0.00001 2.26266 180. RY*( 1) H 8 0.00070 1.24917 181. RY*( 2) H 8 0.00020 1.94245 182. RY*( 3) H 8 0.00016 2.12701 183. RY*( 4) H 8 0.00004 2.58132 184. RY*( 5) H 8 0.00005 2.60855 185. RY*( 1) H 9 0.00061 1.10742 186. RY*( 2) H 9 0.00020 1.92100 187. RY*( 3) H 9 0.00016 2.16039 188. RY*( 4) H 9 0.00005 2.58920 189. RY*( 5) H 9 0.00004 2.64253 190. RY*( 1) H 10 0.00049 1.16820 191. RY*( 2) H 10 0.00021 1.92229 192. RY*( 3) H 10 0.00016 2.13471 193. RY*( 4) H 10 0.00005 2.55000 194. RY*( 5) H 10 0.00003 2.65135 195. RY*( 1) H 11 0.00061 1.10742 196. RY*( 2) H 11 0.00020 1.92100 197. RY*( 3) H 11 0.00016 2.16039 198. RY*( 4) H 11 0.00005 2.58920 199. RY*( 5) H 11 0.00004 2.64253 200. RY*( 1) H 12 0.00070 1.24917 201. RY*( 2) H 12 0.00020 1.94245 202. RY*( 3) H 12 0.00016 2.12701 203. RY*( 4) H 12 0.00004 2.58132 204. RY*( 5) H 12 0.00005 2.60855 205. RY*( 1) H 13 0.00079 0.72877 206. RY*( 2) H 13 0.00014 2.02092 207. RY*( 3) H 13 0.00010 1.94650 208. RY*( 4) H 13 0.00005 2.32293 209. RY*( 5) H 13 0.00005 2.61685 210. RY*( 1) H 14 0.00077 0.81130 211. RY*( 2) H 14 0.00012 2.06138 212. RY*( 3) H 14 0.00010 1.98147 213. RY*( 4) H 14 0.00007 2.29679 214. RY*( 5) H 14 0.00003 2.55336 215. RY*( 1) H 15 0.00077 0.81130 216. RY*( 2) H 15 0.00012 2.06138 217. RY*( 3) H 15 0.00010 1.98147 218. RY*( 4) H 15 0.00007 2.29679 219. RY*( 5) H 15 0.00003 2.55336 220. BD*( 1) C 1 - C 2 0.01638 0.41708 221. BD*( 1) C 1 - H 13 0.01072 0.39076 222. BD*( 1) C 1 - H 14 0.00562 0.39666 223. BD*( 1) C 1 - H 15 0.00562 0.39666 224. BD*( 1) C 2 - C 3 0.02420 0.57839 225. BD*( 2) C 2 - C 3 0.34623 0.03972 235(v),230(v),72(g),221(v) 222(v),87(g) 226. BD*( 1) C 2 - C 7 0.02420 0.57839 227. BD*( 1) C 3 - C 4 0.01567 0.57838 228. BD*( 1) C 3 - H 12 0.01489 0.43487 229. BD*( 1) C 4 - C 5 0.01639 0.57772 230. BD*( 2) C 4 - C 5 0.33918 0.03414 235(v),225(v),116(g),94(g) 108(g),128(g) 231. BD*( 1) C 4 - H 11 0.01396 0.43748 232. BD*( 1) C 5 - C 6 0.01639 0.57772 233. BD*( 1) C 5 - H 10 0.01416 0.43913 234. BD*( 1) C 6 - C 7 0.01567 0.57838 235. BD*( 2) C 6 - C 7 0.33386 0.03433 230(v),225(v),138(g),160(g) 175(g) 236. BD*( 1) C 6 - H 9 0.01396 0.43748 237. BD*( 1) C 7 - H 8 0.01489 0.43487 ------------------------------- Total Lewis 48.66900 ( 97.3380%) Valence non-Lewis 1.24198 ( 2.4840%) Rydberg non-Lewis 0.08902 ( 0.1780%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H8\BESSELMAN\03-Aug-202 4\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connect ivity\\C7H8 toluene\\0,1\C\C,1,1.508224613\C,2,1.396558866,1,120.91908 4\C,3,1.391036209,2,121.0473371,1,178.5472514,0\C,4,1.391036682,3,120. 1765718,2,0.10016386,0\C,5,1.391036682,4,119.4006724,3,0.06941203,0\C, 2,1.396558866,3,118.1509414,4,-0.26305051,0\H,7,1.084982282,2,119.3973 179,3,-179.5855267,0\H,6,1.08390443,5,120.0629805,4,179.6851874,0\H,5, 1.08349074,6,120.2994377,7,-179.8255423,0\H,4,1.08390443,5,120.0629805 ,6,-179.6851874,0\H,3,1.084982282,4,119.5551733,5,-179.7481774,0\H,1,1 .094726762,2,111.0393921,3,-89.3886363,0\H,1,1.091665142,2,111.4210643 ,3,30.21470601,0\H,1,1.091665142,2,111.4210643,3,151.0080214,0\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-271.646052\RMSD=9.450e-09\Dipole=0.0 001097,0.0102822,-0.1543367\Quadrupole=1.7067739,-3.6808613,1.9740874, -0.0574965,0.0006992,0.0655211\PG=CS [SG(C3H2),X(C4H6)]\\@ The archive entry for this job was punched. IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 1 minutes 15.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.6 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:59:09 2024.