Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146433/Gau-2718430.inp" -scrdir="/scratch/webmo-1704971/146433/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2718431. 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; --------------------------------- C8H10 ethylbenzene Cs conformer 2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 10 A12 11 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 8 A14 9 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.5368 B2 1.09286 B3 1.09243 B4 1.09243 B5 1.51112 B6 1.39673 B7 1.39101 B8 1.39114 B9 1.39114 B10 1.39673 B11 1.08523 B12 1.08392 B13 1.08353 B14 1.08392 B15 1.08523 B16 1.09388 B17 1.09388 A1 110.91258 A2 111.00837 A3 111.00837 A4 113.01386 A5 120.91382 A6 121.05735 A7 120.13744 A8 119.45639 A9 118.15364 A10 119.39314 A11 119.80881 A12 120.27145 A13 119.80881 A14 119.5487 A15 109.1939 A16 109.1939 D1 120.16886 D2 -120.16886 D3 180. D4 -89.1985 D5 178.24618 D6 0.04465 D7 0.10921 D8 -0.19401 D9 -179.47748 D10 -179.7516 D11 -179.80282 D12 179.7516 D13 -179.62634 D14 58.03209 D15 -58.03209 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 1.536804 3 1 0 1.020873 0.000000 1.926894 4 1 0 -0.512506 0.881676 1.928444 5 1 0 -0.512506 -0.881676 1.928444 6 6 0 -1.390849 0.000000 -0.590778 7 6 0 -2.057857 -1.198191 -0.855884 8 6 0 -3.351991 -1.201452 -1.365905 9 6 0 -4.004854 -0.000000 -1.621956 10 6 0 -3.351991 1.201452 -1.365905 11 6 0 -2.057857 1.198191 -0.855884 12 1 0 -1.555289 2.140985 -0.665414 13 1 0 -3.849143 2.143202 -1.567975 14 1 0 -5.011735 -0.000000 -2.022229 15 1 0 -3.849143 -2.143202 -1.567975 16 1 0 -1.555289 -2.140985 -0.665414 17 1 0 0.546954 -0.876401 -0.359630 18 1 0 0.546954 0.876401 -0.359630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536804 0.000000 3 H 2.180620 1.092864 0.000000 4 H 2.181493 1.092427 1.768787 0.000000 5 H 2.181493 1.092427 1.768787 1.763352 0.000000 6 C 1.511119 2.541862 3.486413 2.809860 2.809860 7 C 2.530410 3.375706 4.319502 3.803477 3.200121 8 C 3.813794 4.594023 5.604280 4.822326 4.360924 9 C 4.320833 5.100649 6.152420 5.057587 5.057587 10 C 3.813794 4.594023 5.604280 4.360924 4.822326 11 C 2.530410 3.375706 4.319502 3.200121 3.803477 12 H 2.728647 3.442746 4.235621 3.066162 4.117277 13 H 4.676298 5.389700 6.365884 4.994951 5.701576 14 H 5.404341 6.146885 7.210266 6.052126 6.052126 15 H 4.676298 5.389700 6.365884 5.701576 4.994951 16 H 2.728647 3.442746 4.235621 4.117277 3.066162 17 H 1.093879 2.159560 2.494168 3.073853 2.521461 18 H 1.093879 2.159560 2.494168 2.521461 3.073853 6 7 8 9 10 6 C 0.000000 7 C 1.396726 0.000000 8 C 2.427012 1.391012 0.000000 9 C 2.810044 2.411084 1.391143 0.000000 10 C 2.427012 2.773660 2.402904 1.391143 0.000000 11 C 1.396726 2.396382 2.773660 2.411084 1.391012 12 H 2.148587 3.382152 3.858848 3.391041 2.145122 13 H 3.404620 3.857549 3.387433 2.149529 1.083921 14 H 3.893567 3.394321 2.151511 1.083526 2.151511 15 H 3.404620 2.146817 1.083921 2.149529 3.387433 16 H 2.148587 1.085226 2.145122 3.391041 3.858848 17 H 2.139296 2.671115 4.039804 4.804217 4.531206 18 H 2.139296 3.366785 4.531206 4.804217 4.039804 11 12 13 14 15 11 C 0.000000 12 H 1.085226 0.000000 13 H 2.146817 2.465033 0.000000 14 H 3.394321 4.286232 2.480178 0.000000 15 H 3.857549 4.942736 4.286404 2.480178 0.000000 16 H 3.382152 4.281970 4.942736 4.286232 2.465033 17 H 3.366785 3.690196 5.468434 5.867822 4.731865 18 H 2.671115 2.472266 4.731865 5.867822 5.468434 16 17 18 16 H 0.000000 17 H 2.472266 0.000000 18 H 3.690196 1.752802 0.000000 Stoichiometry C8H10 Framework group CS[SG(C4H2),X(C4H8)] Deg. of freedom 27 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 -0.192600 2.000111 -0.000000 2 6 0 1.237176 2.563588 -0.000000 3 1 0 1.225791 3.656393 -0.000000 4 1 0 1.789454 2.230371 0.881676 5 1 0 1.789454 2.230371 -0.881676 6 6 0 -0.232272 0.489513 -0.000000 7 6 0 -0.234354 -0.228245 -1.198191 8 6 0 -0.234354 -1.619253 -1.201452 9 6 0 -0.233198 -2.320531 0.000000 10 6 0 -0.234354 -1.619253 1.201452 11 6 0 -0.234354 -0.228245 1.198191 12 1 0 -0.241418 0.309160 2.140985 13 1 0 -0.240068 -2.155872 2.143202 14 1 0 -0.236416 -3.404052 0.000000 15 1 0 -0.240068 -2.155872 -2.143202 16 1 0 -0.241418 0.309160 -2.140985 17 1 0 -0.727728 2.377113 -0.876401 18 1 0 -0.727728 2.377113 0.876401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5665262 1.4589755 1.2115109 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 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 **** 4 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 **** 5 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 **** 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 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 **** 9 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 **** 10 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 **** 11 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 **** 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 **** 16 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 **** 17 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 **** 18 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 176 symmetry adapted cartesian basis functions of A' symmetry. There are 116 symmetry adapted cartesian basis functions of A" symmetry. There are 164 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 276 basis functions, 416 primitive gaussians, 292 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1799475230 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 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= 276 RedAO= T EigKep= 2.82D-06 NBF= 164 112 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 164 112 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') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') 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) = -310.970836014 A.U. after 12 cycles NFock= 12 Conv=0.36D-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") (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17993 -10.17371 -10.17310 -10.17304 -10.17111 Alpha occ. eigenvalues -- -10.17082 -10.17079 -10.16217 -0.86159 -0.78993 Alpha occ. eigenvalues -- -0.74784 -0.72578 -0.63652 -0.60848 -0.57997 Alpha occ. eigenvalues -- -0.51457 -0.47171 -0.46087 -0.43342 -0.42706 Alpha occ. eigenvalues -- -0.41966 -0.39973 -0.37684 -0.35642 -0.35594 Alpha occ. eigenvalues -- -0.33755 -0.33545 -0.25627 -0.24783 Alpha virt. eigenvalues -- -0.01474 -0.01436 0.00213 0.01630 0.02103 Alpha virt. eigenvalues -- 0.02867 0.03989 0.04375 0.05233 0.06183 Alpha virt. eigenvalues -- 0.06770 0.07303 0.07368 0.08702 0.09766 Alpha virt. eigenvalues -- 0.10590 0.10605 0.11925 0.12302 0.13407 Alpha virt. eigenvalues -- 0.14035 0.14737 0.15193 0.15280 0.16476 Alpha virt. eigenvalues -- 0.16536 0.17279 0.18485 0.18589 0.19273 Alpha virt. eigenvalues -- 0.19868 0.20326 0.20818 0.21480 0.22126 Alpha virt. eigenvalues -- 0.22255 0.23190 0.23572 0.24147 0.24301 Alpha virt. eigenvalues -- 0.25677 0.25772 0.27117 0.27813 0.27881 Alpha virt. eigenvalues -- 0.29010 0.32518 0.33377 0.33461 0.34257 Alpha virt. eigenvalues -- 0.35776 0.40883 0.42414 0.42822 0.45673 Alpha virt. eigenvalues -- 0.48676 0.49884 0.50669 0.51517 0.51888 Alpha virt. eigenvalues -- 0.52051 0.53014 0.53800 0.54903 0.55279 Alpha virt. eigenvalues -- 0.55717 0.55966 0.58818 0.61215 0.61529 Alpha virt. eigenvalues -- 0.62683 0.63183 0.63609 0.64573 0.65173 Alpha virt. eigenvalues -- 0.65329 0.65455 0.66942 0.69001 0.69002 Alpha virt. eigenvalues -- 0.69994 0.71044 0.73569 0.74305 0.75652 Alpha virt. eigenvalues -- 0.77180 0.78213 0.79371 0.79505 0.81257 Alpha virt. eigenvalues -- 0.81688 0.82742 0.83739 0.84017 0.84929 Alpha virt. eigenvalues -- 0.86137 0.86281 0.89949 0.91942 0.93224 Alpha virt. eigenvalues -- 1.00779 1.03195 1.05260 1.05502 1.09397 Alpha virt. eigenvalues -- 1.09491 1.14283 1.17397 1.17444 1.18917 Alpha virt. eigenvalues -- 1.23283 1.24819 1.26334 1.27733 1.29791 Alpha virt. eigenvalues -- 1.32022 1.32412 1.32818 1.32940 1.34277 Alpha virt. eigenvalues -- 1.36205 1.37197 1.38818 1.41222 1.46698 Alpha virt. eigenvalues -- 1.47497 1.50461 1.51328 1.54969 1.57011 Alpha virt. eigenvalues -- 1.58586 1.59928 1.63693 1.68177 1.69492 Alpha virt. eigenvalues -- 1.72945 1.75917 1.77883 1.78629 1.83086 Alpha virt. eigenvalues -- 1.87123 1.91775 1.95784 1.99632 2.00020 Alpha virt. eigenvalues -- 2.10611 2.16616 2.18842 2.19381 2.21117 Alpha virt. eigenvalues -- 2.24582 2.31567 2.33518 2.33696 2.35334 Alpha virt. eigenvalues -- 2.36746 2.37425 2.42998 2.47152 2.54811 Alpha virt. eigenvalues -- 2.58841 2.65555 2.66309 2.66460 2.68752 Alpha virt. eigenvalues -- 2.69232 2.73327 2.74777 2.75834 2.76022 Alpha virt. eigenvalues -- 2.78235 2.80046 2.84423 2.84658 2.86023 Alpha virt. eigenvalues -- 2.87572 2.88730 2.93979 2.97630 3.04617 Alpha virt. eigenvalues -- 3.05027 3.08460 3.10682 3.14230 3.17037 Alpha virt. eigenvalues -- 3.18169 3.23775 3.24563 3.25725 3.26533 Alpha virt. eigenvalues -- 3.27601 3.30321 3.30416 3.31003 3.31108 Alpha virt. eigenvalues -- 3.36097 3.38946 3.42076 3.42579 3.45558 Alpha virt. eigenvalues -- 3.48941 3.49459 3.49869 3.53329 3.55211 Alpha virt. eigenvalues -- 3.55664 3.57177 3.57921 3.61574 3.61686 Alpha virt. eigenvalues -- 3.64313 3.66304 3.67548 3.70986 3.71956 Alpha virt. eigenvalues -- 3.75708 3.75915 3.79034 3.79330 3.86587 Alpha virt. eigenvalues -- 3.88578 3.89999 3.94099 3.94248 3.96693 Alpha virt. eigenvalues -- 3.97906 4.09981 4.10942 4.22962 4.23116 Alpha virt. eigenvalues -- 4.24990 4.30299 4.44526 4.54014 4.58493 Alpha virt. eigenvalues -- 4.67338 4.83248 4.88421 5.30244 23.65026 Alpha virt. eigenvalues -- 23.90233 24.00728 24.02693 24.05997 24.09728 Alpha virt. eigenvalues -- 24.11512 24.18712 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17993 -10.17371 -10.17310 -10.17304 -10.17111 1 1 C 1S 0.01223 0.56283 0.00443 0.00000 -0.00091 2 2S 0.00993 0.46286 0.00368 0.00000 -0.00078 3 2PX 0.00003 0.00029 0.00002 0.00000 -0.00002 4 2PY -0.00026 0.00006 -0.00003 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 6 3S 0.00161 0.02184 -0.00021 0.00000 0.00035 7 3PX -0.00030 -0.00152 -0.00012 0.00000 0.00007 8 3PY -0.00096 -0.00161 0.00009 0.00000 -0.00029 9 3PZ 0.00000 0.00000 0.00000 0.00095 0.00000 10 4S 0.00934 -0.01354 0.00442 0.00000 0.00002 11 4PX 0.00004 -0.00260 -0.00009 0.00000 -0.00030 12 4PY -0.00212 0.00385 -0.00288 0.00000 0.00004 13 4PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 14 5S 0.01717 -0.02853 0.04522 0.00000 0.00660 15 5PX 0.00433 -0.00261 -0.00067 0.00000 -0.00044 16 5PY 0.00181 0.00263 -0.00988 0.00000 -0.00174 17 5PZ 0.00000 0.00000 0.00000 -0.00059 0.00000 18 6D 0 -0.00009 0.00004 -0.00000 0.00000 0.00002 19 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00009 0.00000 21 6D+2 -0.00019 -0.00024 0.00012 0.00000 -0.00006 22 6D-2 -0.00004 -0.00017 0.00000 0.00000 -0.00002 23 7D 0 0.00065 0.00099 -0.00003 0.00000 -0.00029 24 7D+1 0.00000 0.00000 0.00000 -0.00019 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00110 0.00000 26 7D+2 0.00076 0.00010 -0.00055 0.00000 0.00026 27 7D-2 0.00024 -0.00038 -0.00009 0.00000 0.00018 28 2 C 1S -0.00005 0.00530 0.00014 0.00000 -0.00010 29 2S -0.00001 0.00432 0.00009 0.00000 -0.00007 30 2PX -0.00001 -0.00039 -0.00003 0.00000 -0.00001 31 2PY -0.00013 -0.00014 -0.00001 0.00000 -0.00001 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00030 0.00054 0.00029 0.00000 -0.00028 34 3PX 0.00019 0.00072 0.00003 0.00000 0.00017 35 3PY 0.00096 0.00041 -0.00002 0.00000 0.00013 36 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 37 4S -0.00115 0.00536 -0.00092 0.00000 0.00079 38 4PX 0.00007 -0.00057 -0.00006 0.00000 -0.00038 39 4PY 0.00090 -0.00036 0.00049 0.00000 -0.00058 40 4PZ 0.00000 0.00000 0.00000 0.00115 0.00000 41 5S -0.01462 0.01189 -0.00106 0.00000 0.00083 42 5PX 0.00348 -0.00279 0.00006 0.00000 -0.00015 43 5PY 0.00160 -0.00135 0.00060 0.00000 -0.00013 44 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000 45 6D 0 0.00010 -0.00001 0.00002 0.00000 0.00003 46 6D+1 0.00000 0.00000 0.00000 0.00006 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00006 0.00000 48 6D+2 0.00006 0.00003 0.00002 0.00000 -0.00001 49 6D-2 -0.00006 -0.00004 0.00006 0.00000 -0.00004 50 7D 0 -0.00111 0.00038 -0.00009 0.00000 -0.00008 51 7D+1 0.00000 0.00000 0.00000 -0.00048 0.00000 52 7D-1 0.00000 0.00000 0.00000 -0.00025 0.00000 53 7D+2 -0.00118 -0.00129 -0.00009 0.00000 -0.00008 54 7D-2 0.00012 -0.00050 -0.00023 0.00000 0.00013 55 3 H 1S -0.00010 -0.00004 -0.00003 0.00000 -0.00000 56 2S -0.00192 -0.00175 0.00001 0.00000 -0.00015 57 3S 0.00079 -0.00045 -0.00018 0.00000 0.00026 58 4PX -0.00005 -0.00000 0.00002 0.00000 -0.00001 59 4PY 0.00044 0.00044 -0.00002 0.00000 0.00005 60 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 4 H 1S 0.00009 -0.00003 0.00001 0.00003 0.00003 62 2S 0.00054 -0.00084 0.00004 -0.00009 -0.00018 63 3S 0.00027 -0.00030 0.00087 -0.00047 0.00002 64 4PX -0.00005 0.00011 0.00001 0.00007 0.00003 65 4PY 0.00021 -0.00006 0.00003 0.00005 0.00002 66 4PZ -0.00004 0.00019 0.00001 -0.00006 0.00002 67 5 H 1S 0.00009 -0.00003 0.00001 -0.00003 0.00003 68 2S 0.00054 -0.00084 0.00004 0.00009 -0.00018 69 3S 0.00027 -0.00030 0.00087 0.00047 0.00002 70 4PX -0.00005 0.00011 0.00001 -0.00007 0.00003 71 4PY 0.00021 -0.00006 0.00003 -0.00005 0.00002 72 4PZ 0.00004 -0.00019 -0.00001 -0.00006 -0.00002 73 6 C 1S 0.56225 -0.01206 -0.00293 0.00000 0.00596 74 2S 0.46256 -0.01008 -0.00226 0.00000 0.00502 75 2PX -0.00004 -0.00003 0.00001 0.00000 -0.00002 76 2PY 0.00034 0.00048 -0.00020 0.00000 -0.00000 77 2PZ 0.00000 0.00000 0.00000 -0.00033 0.00000 78 3S 0.02379 0.00235 -0.00098 0.00000 -0.00160 79 3PX 0.00020 0.00009 -0.00004 0.00000 0.00008 80 3PY -0.00231 -0.00066 0.00140 0.00000 0.00078 81 3PZ 0.00000 0.00000 0.00000 0.00174 0.00000 82 4S -0.01007 -0.00881 -0.00890 0.00000 -0.00232 83 4PX -0.00047 0.00026 0.00018 0.00000 -0.00026 84 4PY -0.00455 0.01068 0.00160 0.00000 -0.00184 85 4PZ 0.00000 0.00000 0.00000 0.00077 0.00000 86 5S 0.06541 0.03354 -0.03185 0.00000 0.02780 87 5PX 0.00070 -0.00046 -0.00022 0.00000 -0.00006 88 5PY -0.01817 0.00115 -0.02634 0.00000 -0.00920 89 5PZ 0.00000 0.00000 0.00000 0.00252 0.00000 90 6D 0 0.00045 -0.00031 -0.00021 0.00000 -0.00009 91 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 92 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000 93 6D+2 -0.00094 -0.00041 0.00009 0.00000 -0.00004 94 6D-2 0.00007 -0.00001 -0.00000 0.00000 0.00001 95 7D 0 0.00381 0.00591 0.00238 0.00000 0.00030 96 7D+1 0.00000 0.00000 0.00000 -0.00003 0.00000 97 7D-1 0.00000 0.00000 0.00000 -0.00390 0.00000 98 7D+2 0.00353 0.00568 0.00102 0.00000 0.00012 99 7D-2 -0.00014 0.00019 -0.00002 0.00000 0.00003 100 7 C 1S 0.01716 -0.00280 0.04629 0.05512 -0.08132 101 2S 0.01420 -0.00223 0.03827 0.04527 -0.06688 102 2PX -0.00000 0.00001 0.00000 0.00001 -0.00000 103 2PY 0.00053 0.00015 -0.00058 -0.00050 -0.00008 104 2PZ 0.00059 -0.00004 0.00002 -0.00016 0.00009 105 3S 0.00097 -0.00157 0.00077 0.00423 -0.00387 106 3PX -0.00000 -0.00006 -0.00001 -0.00002 -0.00001 107 3PY -0.00217 -0.00079 0.00238 0.00154 0.00096 108 3PZ -0.00224 -0.00039 -0.00060 0.00131 -0.00066 109 4S -0.00126 0.00494 -0.00032 0.00187 -0.00202 110 4PX 0.00001 0.00029 -0.00005 0.00003 0.00012 111 4PY -0.00326 0.00059 0.00122 -0.00022 0.00391 112 4PZ -0.00121 0.00533 0.00388 0.00211 -0.00135 113 5S -0.05046 -0.02607 0.01256 -0.01137 -0.01695 114 5PX -0.00042 0.00006 0.00019 -0.00013 -0.00010 115 5PY 0.00464 0.00286 -0.00353 0.00271 -0.00132 116 5PZ -0.00658 -0.00235 -0.00007 0.00045 -0.00628 117 6D 0 -0.00006 -0.00009 0.00008 0.00010 -0.00009 118 6D+1 -0.00001 -0.00001 0.00001 0.00000 -0.00001 119 6D-1 -0.00004 0.00002 -0.00000 0.00012 -0.00009 120 6D+2 0.00000 0.00009 0.00004 -0.00011 0.00026 121 6D-2 -0.00000 -0.00002 0.00000 0.00000 -0.00000 122 7D 0 -0.00098 0.00346 0.00323 0.00248 0.00138 123 7D+1 0.00000 0.00007 -0.00002 0.00000 0.00006 124 7D-1 -0.00630 -0.00404 -0.00127 -0.00021 0.00191 125 7D+2 0.00008 0.00061 0.00249 0.00232 -0.00024 126 7D-2 0.00000 0.00008 -0.00003 -0.00002 0.00002 127 8 C 1S 0.00012 -0.00286 0.38671 0.39418 -0.07130 128 2S 0.00018 -0.00233 0.31827 0.32428 -0.05863 129 2PX -0.00000 -0.00001 -0.00000 -0.00000 0.00000 130 2PY 0.00023 0.00005 -0.00013 0.00000 -0.00053 131 2PZ 0.00014 0.00012 0.00015 -0.00029 0.00059 132 3S -0.00079 0.00002 0.01499 0.01654 -0.00197 133 3PX 0.00000 0.00004 -0.00001 -0.00000 -0.00000 134 3PY -0.00167 -0.00015 0.00080 0.00033 0.00198 135 3PZ -0.00098 -0.00059 -0.00081 0.00216 -0.00187 136 4S 0.00258 0.00537 -0.00486 -0.00329 0.00588 137 4PX 0.00000 -0.00012 -0.00002 -0.00001 -0.00002 138 4PY -0.00262 0.00146 -0.00101 -0.00311 0.00586 139 4PZ -0.00041 0.00084 -0.00557 -0.00021 0.00265 140 5S 0.01243 0.02198 -0.02509 0.00863 -0.00290 141 5PX 0.00016 0.00002 -0.00008 0.00008 0.00012 142 5PY 0.00451 0.00348 -0.00538 0.00699 -0.00166 143 5PZ -0.00186 0.00198 -0.00180 0.00092 0.00186 144 6D 0 0.00003 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0.88511 210 2PX 0.17494 211 2PY 0.24264 212 2PZ 0.23585 213 3S 0.77850 214 3PX 0.42551 215 3PY 0.52845 216 3PZ 0.51195 217 4S 0.39837 218 4PX 0.35731 219 4PY 0.16704 220 4PZ 0.22687 221 5S 0.08821 222 5PX 0.04171 223 5PY 0.00648 224 5PZ 0.06998 225 6D 0 0.00422 226 6D+1 0.00094 227 6D-1 0.00557 228 6D+2 0.00287 229 6D-2 0.00156 230 7D 0 0.01273 231 7D+1 0.00980 232 7D-1 0.02798 233 7D+2 0.00825 234 7D-2 0.02139 235 12 H 1S 0.28084 236 2S 0.52559 237 3S 0.08855 238 4PX 0.00622 239 4PY 0.00692 240 4PZ 0.01421 241 13 H 1S 0.28104 242 2S 0.52741 243 3S 0.08237 244 4PX 0.00624 245 4PY 0.00695 246 4PZ 0.01427 247 14 H 1S 0.28094 248 2S 0.52756 249 3S 0.08323 250 4PX 0.00636 251 4PY 0.01779 252 4PZ 0.00343 253 15 H 1S 0.28104 254 2S 0.52741 255 3S 0.08237 256 4PX 0.00624 257 4PY 0.00695 258 4PZ 0.01427 259 16 H 1S 0.28084 260 2S 0.52559 261 3S 0.08855 262 4PX 0.00622 263 4PY 0.00692 264 4PZ 0.01421 265 17 H 1S 0.28166 266 2S 0.50612 267 3S 0.08552 268 4PX 0.00759 269 4PY 0.00598 270 4PZ 0.01112 271 18 H 1S 0.28166 272 2S 0.50612 273 3S 0.08552 274 4PX 0.00759 275 4PY 0.00598 276 4PZ 0.01112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442047 0.148604 -0.041165 -0.034117 -0.034117 -0.197547 2 C 0.148604 5.070103 0.389253 0.424599 0.424599 0.029667 3 H -0.041165 0.389253 0.581029 -0.029787 -0.029787 0.036367 4 H -0.034117 0.424599 -0.029787 0.564416 -0.030205 -0.027995 5 H -0.034117 0.424599 -0.029787 -0.030205 0.564416 -0.027995 6 C -0.197547 0.029667 0.036367 -0.027995 -0.027995 5.349612 7 C 0.103891 0.013341 -0.004077 0.011610 0.005195 0.056723 8 C -0.110765 0.008447 0.000314 -0.003564 -0.000972 0.304431 9 C 0.034990 0.003192 -0.000282 0.001605 0.001605 -0.338534 10 C -0.110765 0.008447 0.000314 -0.000972 -0.003564 0.304431 11 C 0.103891 0.013341 -0.004077 0.005195 0.011610 0.056723 12 H -0.002025 -0.003142 -0.000199 0.000333 0.000114 -0.046051 13 H 0.001506 0.000133 -0.000001 0.000023 -0.000001 0.023111 14 H 0.001080 -0.000264 0.000000 -0.000000 -0.000000 -0.005910 15 H 0.001506 0.000133 -0.000001 -0.000001 0.000023 0.023111 16 H -0.002025 -0.003142 -0.000199 0.000114 0.000333 -0.046051 17 H 0.456337 -0.039474 -0.005071 0.007605 -0.006277 -0.101264 18 H 0.456337 -0.039474 -0.005071 -0.006277 0.007605 -0.101264 7 8 9 10 11 12 1 C 0.103891 -0.110765 0.034990 -0.110765 0.103891 -0.002025 2 C 0.013341 0.008447 0.003192 0.008447 0.013341 -0.003142 3 H -0.004077 0.000314 -0.000282 0.000314 -0.004077 -0.000199 4 H 0.011610 -0.003564 0.001605 -0.000972 0.005195 0.000333 5 H 0.005195 -0.000972 0.001605 -0.003564 0.011610 0.000114 6 C 0.056723 0.304431 -0.338534 0.304431 0.056723 -0.046051 7 C 5.714077 0.092312 0.166467 -0.346952 0.110350 0.040150 8 C 0.092312 5.295625 0.318160 0.273072 -0.346952 -0.010988 9 C 0.166467 0.318160 5.045243 0.318160 0.166467 0.026570 10 C -0.346952 0.273072 0.318160 5.295625 0.092312 -0.064910 11 C 0.110350 -0.346952 0.166467 0.092312 5.714077 0.392442 12 H 0.040150 -0.010988 0.026570 -0.064910 0.392442 0.594238 13 H -0.011006 0.025872 -0.067412 0.423027 -0.061121 -0.006453 14 H 0.033787 -0.080528 0.434091 -0.080528 0.033787 -0.000449 15 H -0.061121 0.423027 -0.067412 0.025872 -0.011006 0.000110 16 H 0.392442 -0.064910 0.026570 -0.010988 0.040150 -0.000464 17 H -0.000191 0.005685 0.001714 -0.005629 0.020477 -0.000029 18 H 0.020477 -0.005629 0.001714 0.005685 -0.000191 0.003085 13 14 15 16 17 18 1 C 0.001506 0.001080 0.001506 -0.002025 0.456337 0.456337 2 C 0.000133 -0.000264 0.000133 -0.003142 -0.039474 -0.039474 3 H -0.000001 0.000000 -0.000001 -0.000199 -0.005071 -0.005071 4 H 0.000023 -0.000000 -0.000001 0.000114 0.007605 -0.006277 5 H -0.000001 -0.000000 0.000023 0.000333 -0.006277 0.007605 6 C 0.023111 -0.005910 0.023111 -0.046051 -0.101264 -0.101264 7 C -0.011006 0.033787 -0.061121 0.392442 -0.000191 0.020477 8 C 0.025872 -0.080528 0.423027 -0.064910 0.005685 -0.005629 9 C -0.067412 0.434091 -0.067412 0.026570 0.001714 0.001714 10 C 0.423027 -0.080528 0.025872 -0.010988 -0.005629 0.005685 11 C -0.061121 0.033787 -0.011006 0.040150 0.020477 -0.000191 12 H -0.006453 -0.000449 0.000110 -0.000464 -0.000029 0.003085 13 H 0.596651 -0.005708 -0.000435 0.000110 0.000025 -0.000040 14 H -0.005708 0.596121 -0.005708 -0.000449 -0.000004 -0.000004 15 H -0.000435 -0.005708 0.596651 -0.006453 -0.000040 0.000025 16 H 0.000110 -0.000449 -0.006453 0.594238 0.003085 -0.000029 17 H 0.000025 -0.000004 -0.000040 0.003085 0.598192 -0.037137 18 H -0.000040 -0.000004 0.000025 -0.000029 -0.037137 0.598192 Mulliken charges: 1 1 C -0.217663 2 C -0.448361 3 H 0.112439 4 H 0.117417 5 H 0.117417 6 C 0.708436 7 C -0.337476 8 C -0.122638 9 C -0.072909 10 C -0.122638 11 C -0.337476 12 H 0.077666 13 H 0.081719 14 H 0.080687 15 H 0.081719 16 H 0.077666 17 H 0.101996 18 H 0.101996 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013670 2 C -0.101088 6 C 0.708436 7 C -0.259809 8 C -0.040919 9 C 0.007778 10 C -0.040919 11 C -0.259809 Electronic spatial extent (au): = 1041.9024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0497 Y= 0.3911 Z= -0.0000 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4411 YY= -45.7574 ZZ= -45.7385 XY= -0.1237 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1288 YY= 2.5550 ZZ= 2.5738 XY= -0.1237 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6303 YYY= -6.7557 ZZZ= 0.0000 XYY= -1.4767 XXY= 4.4910 XXZ= -0.0000 XZZ= -0.7110 YZZ= -2.1171 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.4974 YYYY= -937.6681 ZZZZ= -307.2123 XXXY= -95.1125 XXXZ= 0.0000 YYYX= -89.3324 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -205.0313 XXZZ= -87.8952 YYZZ= -207.9416 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -29.6549 N-N= 3.401799475230D+02 E-N=-1.400914250011D+03 KE= 3.095349307921D+02 Symmetry A' KE= 2.249842945533D+02 Symmetry A" KE= 8.455063623884D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.179925 15.952963 2 O -10.173710 15.955640 3 O -10.173101 15.951557 4 O -10.173035 15.951176 5 O -10.171111 15.953425 6 O -10.170821 15.952744 7 O -10.170793 15.953386 8 O -10.162172 15.955422 9 O -0.861587 1.479736 10 O -0.789931 1.438808 11 O -0.747835 1.606865 12 O -0.725783 1.534881 13 O -0.636515 1.417819 14 O -0.608484 1.446735 15 O -0.579966 1.403112 16 O -0.514573 1.029753 17 O -0.471709 1.231023 18 O -0.460873 1.261996 19 O -0.433420 1.143667 20 O -0.427061 1.230747 21 O -0.419658 1.211941 22 O -0.399726 1.203028 23 O -0.376843 1.166563 24 O -0.356421 1.056790 25 O -0.355935 1.211572 26 O -0.337549 1.315407 27 O -0.335454 1.453101 28 O -0.256273 1.117108 29 O -0.247834 1.180502 30 V -0.014737 1.147144 31 V -0.014357 1.223782 32 V 0.002133 0.377031 33 V 0.016304 0.329611 34 V 0.021028 0.269082 35 V 0.028675 0.285948 36 V 0.039888 0.282205 37 V 0.043745 0.271658 38 V 0.052326 0.242349 39 V 0.061830 0.287117 40 V 0.067703 0.264750 41 V 0.073034 0.273746 42 V 0.073684 0.279273 43 V 0.087024 0.289824 44 V 0.097659 0.346924 45 V 0.105902 0.309001 46 V 0.106054 0.291798 47 V 0.119246 0.338315 48 V 0.123016 0.769820 49 V 0.134066 0.449421 50 V 0.140349 0.398390 51 V 0.147371 0.555054 52 V 0.151931 0.651380 53 V 0.152800 0.446637 54 V 0.164756 0.425852 55 V 0.165356 0.497296 56 V 0.172788 0.534329 57 V 0.184852 0.492493 58 V 0.185885 0.576088 59 V 0.192731 0.796393 60 V 0.198683 0.749744 61 V 0.203257 0.694883 62 V 0.208176 0.697436 63 V 0.214802 0.678115 64 V 0.221261 0.773514 65 V 0.222553 0.651062 66 V 0.231903 0.879998 67 V 0.235719 0.827687 68 V 0.241470 0.479848 69 V 0.243009 0.738011 70 V 0.256769 0.951108 71 V 0.257722 0.594553 72 V 0.271168 0.802197 73 V 0.278133 0.525765 74 V 0.278810 1.099251 75 V 0.290103 1.071504 76 V 0.325180 1.381328 77 V 0.333772 1.294117 78 V 0.334609 1.246340 79 V 0.342567 1.457794 80 V 0.357765 1.054492 81 V 0.408828 0.906712 82 V 0.424139 1.076713 83 V 0.428215 0.947356 84 V 0.456731 1.097668 85 V 0.486765 1.077159 86 V 0.498844 1.945038 87 V 0.506688 1.382672 88 V 0.515172 1.466607 89 V 0.518877 1.430122 90 V 0.520508 1.436020 91 V 0.530141 1.633050 92 V 0.538003 1.338298 93 V 0.549031 1.402490 94 V 0.552787 1.272097 95 V 0.557167 1.656478 96 V 0.559660 1.420630 97 V 0.588179 1.341420 98 V 0.612153 1.646323 99 V 0.615287 1.532467 100 V 0.626831 1.594510 101 V 0.631833 1.573207 102 V 0.636086 1.669735 103 V 0.645733 1.777654 104 V 0.651735 1.675583 105 V 0.653290 1.661527 106 V 0.654546 1.675645 107 V 0.669417 1.407894 108 V 0.690011 1.618621 109 V 0.690016 1.825419 110 V 0.699940 1.616059 111 V 0.710435 2.291624 112 V 0.735694 1.793597 113 V 0.743054 1.622334 114 V 0.756519 1.797428 115 V 0.771800 1.418146 116 V 0.782127 2.293240 117 V 0.793707 2.216066 118 V 0.795054 1.891101 119 V 0.812570 1.858054 120 V 0.816876 1.649729 121 V 0.827419 1.542002 122 V 0.837387 1.805020 123 V 0.840171 1.609346 124 V 0.849288 1.775295 125 V 0.861372 1.876946 126 V 0.862812 1.579528 127 V 0.899489 1.797401 128 V 0.919417 1.559252 129 V 0.932244 1.686078 130 V 1.007788 1.639670 131 V 1.031954 1.763132 132 V 1.052604 1.585514 133 V 1.055017 1.936800 134 V 1.093968 1.728807 135 V 1.094911 1.706435 136 V 1.142828 1.765598 137 V 1.173970 1.801017 138 V 1.174441 1.900816 139 V 1.189170 2.079939 140 V 1.232833 2.172393 141 V 1.248191 1.939801 142 V 1.263338 2.156612 143 V 1.277334 2.071202 144 V 1.297905 2.361810 145 V 1.320217 2.353424 146 V 1.324120 2.218842 147 V 1.328176 2.461245 148 V 1.329396 2.526907 149 V 1.342771 2.200602 150 V 1.362046 2.530507 151 V 1.371973 2.246382 152 V 1.388182 2.283872 153 V 1.412221 2.569817 154 V 1.466977 2.589390 155 V 1.474971 2.138905 156 V 1.504613 2.495193 157 V 1.513283 2.487645 158 V 1.549693 2.801510 159 V 1.570108 2.550106 160 V 1.585856 2.653259 161 V 1.599277 2.704727 162 V 1.636932 2.218916 163 V 1.681769 2.401001 164 V 1.694923 2.681466 165 V 1.729447 2.440377 166 V 1.759172 3.123123 167 V 1.778826 2.550112 168 V 1.786290 2.616370 169 V 1.830861 2.688469 170 V 1.871232 2.677748 171 V 1.917754 2.660514 172 V 1.957842 2.995460 173 V 1.996316 2.772421 174 V 2.000198 2.679484 175 V 2.106110 3.014508 176 V 2.166164 3.169683 177 V 2.188422 3.759564 178 V 2.193810 3.766695 179 V 2.211175 3.691213 180 V 2.245817 4.089658 181 V 2.315669 3.931525 182 V 2.335184 4.429049 183 V 2.336957 3.697417 184 V 2.353341 4.072668 185 V 2.367464 3.577575 186 V 2.374254 3.728552 187 V 2.429980 3.512323 188 V 2.471523 3.503011 189 V 2.548114 3.515152 190 V 2.588410 4.069651 191 V 2.655547 5.331110 192 V 2.663092 4.721083 193 V 2.664601 3.671027 194 V 2.687517 4.083514 195 V 2.692319 4.002953 196 V 2.733268 4.289310 197 V 2.747770 4.133174 198 V 2.758343 4.151695 199 V 2.760216 4.326370 200 V 2.782346 4.221998 201 V 2.800462 5.168517 202 V 2.844234 6.217750 203 V 2.846576 6.207370 204 V 2.860230 4.346620 205 V 2.875721 4.696687 206 V 2.887299 6.206883 207 V 2.939790 5.912202 208 V 2.976300 5.149021 209 V 3.046172 5.450206 210 V 3.050272 4.860983 211 V 3.084596 5.378770 212 V 3.106821 5.937939 213 V 3.142304 5.189928 214 V 3.170370 5.194855 215 V 3.181687 5.158810 216 V 3.237753 5.805980 217 V 3.245633 5.414119 218 V 3.257251 5.435901 219 V 3.265328 5.902183 220 V 3.276010 5.602574 221 V 3.303213 5.202628 222 V 3.304162 5.421427 223 V 3.310031 5.353121 224 V 3.311078 4.982260 225 V 3.360970 5.518907 226 V 3.389457 5.713146 227 V 3.420764 5.554848 228 V 3.425787 6.169479 229 V 3.455585 5.858917 230 V 3.489407 5.855603 231 V 3.494587 5.503648 232 V 3.498688 5.798064 233 V 3.533286 5.834513 234 V 3.552107 5.410622 235 V 3.556638 5.994050 236 V 3.571769 5.639992 237 V 3.579214 5.714289 238 V 3.615736 5.948213 239 V 3.616857 5.373092 240 V 3.643129 5.556214 241 V 3.663038 5.928797 242 V 3.675481 5.444661 243 V 3.709856 5.669530 244 V 3.719557 6.570618 245 V 3.757083 6.200926 246 V 3.759147 6.108676 247 V 3.790336 5.779665 248 V 3.793301 5.618085 249 V 3.865873 6.025912 250 V 3.885783 6.065613 251 V 3.899992 5.814944 252 V 3.940991 6.155674 253 V 3.942479 6.381575 254 V 3.966933 6.260629 255 V 3.979055 5.902418 256 V 4.099810 6.051018 257 V 4.109420 5.960189 258 V 4.229621 6.412413 259 V 4.231165 6.259347 260 V 4.249902 6.233208 261 V 4.302989 6.572173 262 V 4.445260 7.104681 263 V 4.540137 6.805803 264 V 4.584932 7.029396 265 V 4.673379 7.173157 266 V 4.832483 7.664329 267 V 4.884211 7.848911 268 V 5.302438 8.334249 269 V 23.650258 60.268947 270 V 23.902328 60.287050 271 V 24.007278 60.352748 272 V 24.026930 60.390961 273 V 24.059972 60.390349 274 V 24.097283 60.438939 275 V 24.115124 60.412126 276 V 24.187124 60.446066 Total kinetic energy from orbitals= 3.095349307921D+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: C8H10 ethylbenzene Cs conformer 2 Storage needed: 229794 in NPA, 305883 in NBO ( 104855800 available) GSVD: LWork= 33552 too small for GESVD, short by 50400 words or 50400 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99924 -10.03090 2 C 1 S Val( 2S) 1.01705 -0.22105 3 C 1 S Ryd( 3S) 0.00169 0.86587 4 C 1 S Ryd( 4S) 0.00020 1.06326 5 C 1 S Ryd( 5S) 0.00000 23.03394 6 C 1 px Val( 2p) 1.09749 -0.09099 7 C 1 px Ryd( 4p) 0.00070 0.54572 8 C 1 px Ryd( 3p) 0.00025 0.45198 9 C 1 px Ryd( 5p) 0.00013 3.10316 10 C 1 py Val( 2p) 1.06102 -0.07832 11 C 1 py Ryd( 4p) 0.00175 0.55333 12 C 1 py Ryd( 3p) 0.00050 0.36967 13 C 1 py Ryd( 5p) 0.00016 3.36742 14 C 1 pz Val( 2p) 1.20385 -0.08725 15 C 1 pz Ryd( 4p) 0.00612 0.73598 16 C 1 pz Ryd( 3p) 0.00020 0.33236 17 C 1 pz Ryd( 5p) 0.00004 3.37446 18 C 1 dxy Ryd( 3d) 0.00051 1.76773 19 C 1 dxy Ryd( 4d) 0.00015 2.96629 20 C 1 dxz Ryd( 3d) 0.00112 1.80006 21 C 1 dxz Ryd( 4d) 0.00011 3.02249 22 C 1 dyz Ryd( 3d) 0.00028 1.79151 23 C 1 dyz Ryd( 4d) 0.00018 2.98937 24 C 1 dx2y2 Ryd( 3d) 0.00139 1.87277 25 C 1 dx2y2 Ryd( 4d) 0.00020 3.30068 26 C 1 dz2 Ryd( 3d) 0.00132 1.85068 27 C 1 dz2 Ryd( 4d) 0.00004 3.05028 28 C 2 S Cor( 1S) 1.99936 -10.02244 29 C 2 S Val( 2S) 1.09070 -0.25144 30 C 2 S Ryd( 3S) 0.00091 0.67364 31 C 2 S Ryd( 4S) 0.00028 0.80410 32 C 2 S Ryd( 5S) 0.00000 23.35124 33 C 2 px Val( 2p) 1.07496 -0.08320 34 C 2 px Ryd( 4p) 0.00081 0.50654 35 C 2 px Ryd( 3p) 0.00032 0.24437 36 C 2 px Ryd( 5p) 0.00012 3.12982 37 C 2 py Val( 2p) 1.18200 -0.08791 38 C 2 py Ryd( 4p) 0.00175 0.60977 39 C 2 py Ryd( 3p) 0.00017 0.24059 40 C 2 py Ryd( 5p) 0.00002 3.22132 41 C 2 pz Val( 2p) 1.20373 -0.08895 42 C 2 pz Ryd( 4p) 0.00064 0.54671 43 C 2 pz Ryd( 3p) 0.00010 0.23670 44 C 2 pz Ryd( 5p) 0.00001 3.19290 45 C 2 dxy Ryd( 3d) 0.00042 1.84864 46 C 2 dxy Ryd( 4d) 0.00005 2.74592 47 C 2 dxz Ryd( 3d) 0.00111 1.94545 48 C 2 dxz Ryd( 4d) 0.00004 2.82955 49 C 2 dyz Ryd( 3d) 0.00057 1.79546 50 C 2 dyz Ryd( 4d) 0.00002 2.69714 51 C 2 dx2y2 Ryd( 3d) 0.00117 2.02053 52 C 2 dx2y2 Ryd( 4d) 0.00004 2.92907 53 C 2 dz2 Ryd( 3d) 0.00114 1.92046 54 C 2 dz2 Ryd( 4d) 0.00002 2.83649 55 H 3 S Val( 1S) 0.80174 0.03494 56 H 3 S Ryd( 2S) 0.00080 0.61577 57 H 3 S Ryd( 3S) 0.00009 2.16417 58 H 3 px Ryd( 2p) 0.00010 2.06998 59 H 3 py Ryd( 2p) 0.00025 2.83598 60 H 3 pz Ryd( 2p) 0.00010 1.97006 61 H 4 S Val( 1S) 0.80231 0.03741 62 H 4 S Ryd( 2S) 0.00095 0.71651 63 H 4 S Ryd( 3S) 0.00011 2.12137 64 H 4 px Ryd( 2p) 0.00018 2.28150 65 H 4 py Ryd( 2p) 0.00013 2.06071 66 H 4 pz Ryd( 2p) 0.00020 2.52035 67 H 5 S Val( 1S) 0.80231 0.03741 68 H 5 S Ryd( 2S) 0.00095 0.71651 69 H 5 S Ryd( 3S) 0.00011 2.12137 70 H 5 px Ryd( 2p) 0.00018 2.28150 71 H 5 py Ryd( 2p) 0.00013 2.06071 72 H 5 pz Ryd( 2p) 0.00020 2.52035 73 C 6 S Cor( 1S) 1.99901 -10.03164 74 C 6 S Val( 2S) 0.88645 -0.13395 75 C 6 S Ryd( 3S) 0.00110 1.01297 76 C 6 S Ryd( 4S) 0.00030 1.85306 77 C 6 S Ryd( 5S) 0.00001 21.14389 78 C 6 px Val( 2p) 0.98163 -0.09656 79 C 6 px Ryd( 3p) 0.00300 0.61985 80 C 6 px Ryd( 4p) 0.00036 0.68057 81 C 6 px Ryd( 5p) 0.00005 2.59963 82 C 6 py Val( 2p) 1.05751 -0.04904 83 C 6 py Ryd( 4p) 0.00679 1.23984 84 C 6 py Ryd( 3p) 0.00049 0.82036 85 C 6 py Ryd( 5p) 0.00009 3.35284 86 C 6 pz Val( 2p) 1.08285 -0.05124 87 C 6 pz Ryd( 4p) 0.00326 0.96228 88 C 6 pz Ryd( 3p) 0.00047 0.79513 89 C 6 pz Ryd( 5p) 0.00015 3.41278 90 C 6 dxy Ryd( 3d) 0.00030 1.18817 91 C 6 dxy Ryd( 4d) 0.00029 3.51238 92 C 6 dxz Ryd( 3d) 0.00007 1.20899 93 C 6 dxz Ryd( 4d) 0.00035 3.43301 94 C 6 dyz Ryd( 3d) 0.00083 1.98728 95 C 6 dyz Ryd( 4d) 0.00092 3.66808 96 C 6 dx2y2 Ryd( 3d) 0.00089 1.65068 97 C 6 dx2y2 Ryd( 4d) 0.00023 3.57623 98 C 6 dz2 Ryd( 3d) 0.00103 2.30561 99 C 6 dz2 Ryd( 4d) 0.00061 3.53199 100 C 7 S Cor( 1S) 1.99903 -10.02065 101 C 7 S Val( 2S) 0.93927 -0.15185 102 C 7 S Ryd( 4S) 0.00127 1.07237 103 C 7 S Ryd( 3S) 0.00012 0.69188 104 C 7 S Ryd( 5S) 0.00001 21.85339 105 C 7 px Val( 2p) 1.00767 -0.10543 106 C 7 px Ryd( 4p) 0.00123 0.52655 107 C 7 px Ryd( 3p) 0.00042 0.35792 108 C 7 px Ryd( 5p) 0.00002 2.81633 109 C 7 py Val( 2p) 1.09484 -0.04930 110 C 7 py Ryd( 4p) 0.00496 0.99308 111 C 7 py Ryd( 3p) 0.00040 0.49138 112 C 7 py Ryd( 5p) 0.00015 3.46185 113 C 7 pz Val( 2p) 1.14471 -0.05005 114 C 7 pz Ryd( 4p) 0.00565 1.01344 115 C 7 pz Ryd( 3p) 0.00032 0.49931 116 C 7 pz Ryd( 5p) 0.00011 3.41849 117 C 7 dxy Ryd( 3d) 0.00022 1.39008 118 C 7 dxy Ryd( 4d) 0.00015 3.07481 119 C 7 dxz Ryd( 3d) 0.00034 1.35818 120 C 7 dxz Ryd( 4d) 0.00004 3.05192 121 C 7 dyz Ryd( 3d) 0.00084 2.09342 122 C 7 dyz Ryd( 4d) 0.00084 3.62124 123 C 7 dx2y2 Ryd( 3d) 0.00123 2.03327 124 C 7 dx2y2 Ryd( 4d) 0.00008 3.44757 125 C 7 dz2 Ryd( 3d) 0.00089 1.88485 126 C 7 dz2 Ryd( 4d) 0.00038 3.52706 127 C 8 S Cor( 1S) 1.99915 -10.02568 128 C 8 S Val( 2S) 0.94851 -0.16118 129 C 8 S Ryd( 3S) 0.00126 1.25511 130 C 8 S Ryd( 4S) 0.00012 1.37568 131 C 8 S Ryd( 5S) 0.00000 20.81291 132 C 8 px Val( 2p) 0.99514 -0.10556 133 C 8 px Ryd( 4p) 0.00117 0.51502 134 C 8 px Ryd( 3p) 0.00035 0.32331 135 C 8 px Ryd( 5p) 0.00002 2.76142 136 C 8 py Val( 2p) 1.08892 -0.04583 137 C 8 py Ryd( 4p) 0.00502 0.88394 138 C 8 py Ryd( 3p) 0.00036 0.48881 139 C 8 py Ryd( 5p) 0.00018 3.40626 140 C 8 pz Val( 2p) 1.14478 -0.05075 141 C 8 pz Ryd( 4p) 0.00668 1.04187 142 C 8 pz Ryd( 3p) 0.00026 0.38455 143 C 8 pz Ryd( 5p) 0.00010 3.43709 144 C 8 dxy Ryd( 3d) 0.00023 1.44715 145 C 8 dxy Ryd( 4d) 0.00013 3.01653 146 C 8 dxz Ryd( 3d) 0.00027 1.38628 147 C 8 dxz Ryd( 4d) 0.00007 2.95560 148 C 8 dyz Ryd( 3d) 0.00074 2.21330 149 C 8 dyz Ryd( 4d) 0.00074 3.56934 150 C 8 dx2y2 Ryd( 3d) 0.00128 2.07658 151 C 8 dx2y2 Ryd( 4d) 0.00015 3.35277 152 C 8 dz2 Ryd( 3d) 0.00086 1.90927 153 C 8 dz2 Ryd( 4d) 0.00046 3.45384 154 C 9 S Cor( 1S) 1.99914 -10.02420 155 C 9 S Val( 2S) 0.94938 -0.16055 156 C 9 S Ryd( 4S) 0.00119 1.07714 157 C 9 S Ryd( 3S) 0.00010 1.06296 158 C 9 S Ryd( 5S) 0.00001 21.41366 159 C 9 px Val( 2p) 1.00894 -0.10557 160 C 9 px Ryd( 4p) 0.00141 0.51133 161 C 9 px Ryd( 3p) 0.00034 0.31701 162 C 9 px Ryd( 5p) 0.00002 2.76003 163 C 9 py Val( 2p) 1.17080 -0.05106 164 C 9 py Ryd( 4p) 0.00673 1.09894 165 C 9 py Ryd( 3p) 0.00026 0.39937 166 C 9 py Ryd( 5p) 0.00005 3.43115 167 C 9 pz Val( 2p) 1.06393 -0.04675 168 C 9 pz Ryd( 4p) 0.00460 0.78983 169 C 9 pz Ryd( 3p) 0.00050 0.50703 170 C 9 pz Ryd( 5p) 0.00021 3.39086 171 C 9 dxy Ryd( 3d) 0.00031 1.42813 172 C 9 dxy Ryd( 4d) 0.00005 2.86173 173 C 9 dxz Ryd( 3d) 0.00017 1.53092 174 C 9 dxz Ryd( 4d) 0.00014 2.96656 175 C 9 dyz Ryd( 3d) 0.00078 2.10861 176 C 9 dyz Ryd( 4d) 0.00038 3.45543 177 C 9 dx2y2 Ryd( 3d) 0.00104 1.72669 178 C 9 dx2y2 Ryd( 4d) 0.00037 3.24747 179 C 9 dz2 Ryd( 3d) 0.00105 2.48443 180 C 9 dz2 Ryd( 4d) 0.00058 3.48880 181 C 10 S Cor( 1S) 1.99915 -10.02568 182 C 10 S Val( 2S) 0.94851 -0.16118 183 C 10 S Ryd( 3S) 0.00126 1.25511 184 C 10 S Ryd( 4S) 0.00012 1.37568 185 C 10 S Ryd( 5S) 0.00000 20.81291 186 C 10 px Val( 2p) 0.99514 -0.10556 187 C 10 px Ryd( 4p) 0.00117 0.51502 188 C 10 px Ryd( 3p) 0.00035 0.32331 189 C 10 px Ryd( 5p) 0.00002 2.76142 190 C 10 py Val( 2p) 1.08892 -0.04583 191 C 10 py Ryd( 4p) 0.00502 0.88394 192 C 10 py Ryd( 3p) 0.00036 0.48881 193 C 10 py Ryd( 5p) 0.00018 3.40626 194 C 10 pz Val( 2p) 1.14478 -0.05075 195 C 10 pz Ryd( 4p) 0.00668 1.04187 196 C 10 pz Ryd( 3p) 0.00026 0.38455 197 C 10 pz Ryd( 5p) 0.00010 3.43709 198 C 10 dxy Ryd( 3d) 0.00023 1.44715 199 C 10 dxy Ryd( 4d) 0.00013 3.01653 200 C 10 dxz Ryd( 3d) 0.00027 1.38628 201 C 10 dxz Ryd( 4d) 0.00007 2.95560 202 C 10 dyz Ryd( 3d) 0.00074 2.21330 203 C 10 dyz Ryd( 4d) 0.00074 3.56934 204 C 10 dx2y2 Ryd( 3d) 0.00128 2.07658 205 C 10 dx2y2 Ryd( 4d) 0.00015 3.35277 206 C 10 dz2 Ryd( 3d) 0.00086 1.90927 207 C 10 dz2 Ryd( 4d) 0.00046 3.45384 208 C 11 S Cor( 1S) 1.99903 -10.02065 209 C 11 S Val( 2S) 0.93927 -0.15185 210 C 11 S Ryd( 4S) 0.00127 1.07237 211 C 11 S Ryd( 3S) 0.00012 0.69188 212 C 11 S Ryd( 5S) 0.00001 21.85339 213 C 11 px Val( 2p) 1.00767 -0.10543 214 C 11 px Ryd( 4p) 0.00123 0.52655 215 C 11 px Ryd( 3p) 0.00042 0.35792 216 C 11 px Ryd( 5p) 0.00002 2.81633 217 C 11 py Val( 2p) 1.09484 -0.04930 218 C 11 py Ryd( 4p) 0.00496 0.99308 219 C 11 py Ryd( 3p) 0.00040 0.49138 220 C 11 py Ryd( 5p) 0.00015 3.46185 221 C 11 pz Val( 2p) 1.14471 -0.05005 222 C 11 pz Ryd( 4p) 0.00565 1.01344 223 C 11 pz Ryd( 3p) 0.00032 0.49931 224 C 11 pz Ryd( 5p) 0.00011 3.41849 225 C 11 dxy Ryd( 3d) 0.00022 1.39008 226 C 11 dxy Ryd( 4d) 0.00015 3.07481 227 C 11 dxz Ryd( 3d) 0.00034 1.35818 228 C 11 dxz Ryd( 4d) 0.00004 3.05192 229 C 11 dyz Ryd( 3d) 0.00084 2.09342 230 C 11 dyz Ryd( 4d) 0.00084 3.62124 231 C 11 dx2y2 Ryd( 3d) 0.00123 2.03327 232 C 11 dx2y2 Ryd( 4d) 0.00008 3.44757 233 C 11 dz2 Ryd( 3d) 0.00089 1.88485 234 C 11 dz2 Ryd( 4d) 0.00038 3.52706 235 H 12 S Val( 1S) 0.79727 0.04834 236 H 12 S Ryd( 2S) 0.00079 1.30494 237 H 12 S Ryd( 3S) 0.00014 1.79247 238 H 12 px Ryd( 2p) 0.00020 1.95300 239 H 12 py Ryd( 2p) 0.00014 2.67019 240 H 12 pz Ryd( 2p) 0.00034 2.84577 241 H 13 S Val( 1S) 0.79510 0.04956 242 H 13 S Ryd( 2S) 0.00060 1.05456 243 H 13 S Ryd( 3S) 0.00015 2.00764 244 H 13 px Ryd( 2p) 0.00020 1.92209 245 H 13 py Ryd( 2p) 0.00014 2.64724 246 H 13 pz Ryd( 2p) 0.00033 2.80626 247 H 14 S Val( 1S) 0.79454 0.05102 248 H 14 S Ryd( 2S) 0.00046 1.04207 249 H 14 S Ryd( 3S) 0.00015 2.02169 250 H 14 px Ryd( 2p) 0.00021 1.92234 251 H 14 py Ryd( 2p) 0.00041 2.89623 252 H 14 pz Ryd( 2p) 0.00005 2.55121 253 H 15 S Val( 1S) 0.79510 0.04956 254 H 15 S Ryd( 2S) 0.00060 1.05456 255 H 15 S Ryd( 3S) 0.00015 2.00764 256 H 15 px Ryd( 2p) 0.00020 1.92209 257 H 15 py Ryd( 2p) 0.00014 2.64724 258 H 15 pz Ryd( 2p) 0.00033 2.80626 259 H 16 S Val( 1S) 0.79727 0.04834 260 H 16 S Ryd( 2S) 0.00079 1.30494 261 H 16 S Ryd( 3S) 0.00014 1.79247 262 H 16 px Ryd( 2p) 0.00020 1.95300 263 H 16 py Ryd( 2p) 0.00014 2.67019 264 H 16 pz Ryd( 2p) 0.00034 2.84577 265 H 17 S Val( 1S) 0.79844 0.03432 266 H 17 S Ryd( 2S) 0.00121 0.75531 267 H 17 S Ryd( 3S) 0.00010 2.17703 268 H 17 px Ryd( 2p) 0.00021 2.36315 269 H 17 py Ryd( 2p) 0.00014 2.32865 270 H 17 pz Ryd( 2p) 0.00021 2.54902 271 H 18 S Val( 1S) 0.79844 0.03432 272 H 18 S Ryd( 2S) 0.00121 0.75531 273 H 18 S Ryd( 3S) 0.00010 2.17703 274 H 18 px Ryd( 2p) 0.00021 2.36315 275 H 18 py Ryd( 2p) 0.00014 2.32865 276 H 18 pz Ryd( 2p) 0.00021 2.54902 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.39570 1.99924 4.37941 0.01704 6.39570 C 2 -0.56045 1.99936 4.55139 0.00971 6.56045 H 3 0.19691 0.00000 0.80174 0.00135 0.80309 H 4 0.19612 0.00000 0.80231 0.00156 0.80388 H 5 0.19612 0.00000 0.80231 0.00156 0.80388 C 6 -0.02901 1.99901 4.00844 0.02155 6.02901 C 7 -0.20519 1.99903 4.18649 0.01967 6.20519 C 8 -0.19696 1.99915 4.17735 0.02046 6.19696 C 9 -0.21249 1.99914 4.19305 0.02029 6.21249 C 10 -0.19696 1.99915 4.17735 0.02046 6.19696 C 11 -0.20519 1.99903 4.18649 0.01967 6.20519 H 12 0.20112 0.00000 0.79727 0.00160 0.79888 H 13 0.20348 0.00000 0.79510 0.00142 0.79652 H 14 0.20418 0.00000 0.79454 0.00128 0.79582 H 15 0.20348 0.00000 0.79510 0.00142 0.79652 H 16 0.20112 0.00000 0.79727 0.00160 0.79888 H 17 0.19970 0.00000 0.79844 0.00186 0.80030 H 18 0.19970 0.00000 0.79844 0.00186 0.80030 ======================================================================= * Total * 0.00000 15.99311 41.84249 0.16439 58.00000 Natural Population -------------------------------------------------------- Core 15.99311 ( 99.9570% of 16) Valence 41.84249 ( 99.6250% of 42) Natural Minimal Basis 57.83561 ( 99.7166% of 58) Natural Rydberg Basis 0.16439 ( 0.2834% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.36)4p( 0.01) C 2 [core]2S( 1.09)2p( 3.46) H 3 1S( 0.80) H 4 1S( 0.80) H 5 1S( 0.80) C 6 [core]2S( 0.89)2p( 3.12)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 9 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 10 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 11 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 12 1S( 0.80) H 13 1S( 0.80) H 14 1S( 0.79) H 15 1S( 0.80) H 16 1S( 0.80) H 17 1S( 0.80) H 18 1S( 0.80) 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 54.65027 3.34973 8 18 0 3 3 3 0.44 2(2) 1.90 54.65027 3.34973 8 18 0 3 3 3 0.44 3(1) 1.80 54.65027 3.34973 8 18 0 3 3 3 0.44 4(2) 1.80 54.65027 3.34973 8 18 0 3 3 3 0.44 5(1) 1.70 54.65027 3.34973 8 18 0 3 3 3 0.44 6(2) 1.70 54.65027 3.34973 8 18 0 3 3 3 0.44 7(1) 1.60 56.60818 1.39182 8 21 0 0 0 3 0.44 8(2) 1.60 55.97498 2.02502 8 20 0 1 1 3 0.43 9(3) 1.60 56.60818 1.39182 8 21 0 0 0 3 0.44 10(4) 1.60 56.60818 1.39182 8 21 0 0 0 3 0.44 11(5) 1.60 55.97498 2.02502 8 20 0 1 1 3 0.43 12(6) 1.60 56.60818 1.39182 8 21 0 0 0 3 0.44 13(7) 1.60 56.60818 1.39182 8 21 0 0 0 3 0.44 14(8) 1.60 55.97498 2.02502 8 20 0 1 1 3 0.43 15(9) 1.60 56.60818 1.39182 8 21 0 0 0 3 0.44 16(1) 1.50 56.60818 1.39182 8 21 0 0 0 3 0.44 17(2) 1.50 55.97498 2.02502 8 20 0 1 1 3 0.43 18(3) 1.50 56.60818 1.39182 8 21 0 0 0 3 0.44 19(4) 1.50 56.60818 1.39182 8 21 0 0 0 3 0.44 20(5) 1.50 55.97498 2.02502 8 20 0 1 1 3 0.43 21(6) 1.50 56.60818 1.39182 8 21 0 0 0 3 0.44 22(7) 1.50 56.60818 1.39182 8 21 0 0 0 3 0.44 23(8) 1.50 55.97498 2.02502 8 20 0 1 1 3 0.43 24(9) 1.50 56.60818 1.39182 8 21 0 0 0 3 0.44 25(1) 1.60 56.60818 1.39182 8 21 0 0 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99312 ( 99.957% of 16) Valence Lewis 40.61505 ( 96.703% of 42) ================== ============================ Total Lewis 56.60818 ( 97.600% of 58) ----------------------------------------------------- Valence non-Lewis 1.28582 ( 2.217% of 58) Rydberg non-Lewis 0.10600 ( 0.183% of 58) ================== ============================ Total non-Lewis 1.39182 ( 2.400% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97955) BD ( 1) C 1 - C 2 ( 50.98%) 0.7140* C 1 s( 27.51%)p 2.63( 72.42%)d 0.00( 0.08%) 0.0001 0.5240 0.0225 0.0011 -0.0002 0.7902 -0.0066 -0.0089 0.0007 0.3142 -0.0292 -0.0021 -0.0027 -0.0000 -0.0000 0.0000 0.0000 0.0116 0.0018 -0.0000 -0.0000 0.0000 -0.0000 0.0200 -0.0012 -0.0144 0.0028 ( 49.02%) 0.7001* C 2 s( 29.46%)p 2.39( 70.46%)d 0.00( 0.08%) 0.0004 0.5423 0.0220 0.0038 -0.0000 -0.7819 0.0129 0.0144 0.0009 -0.3045 -0.0055 0.0076 0.0029 -0.0000 0.0000 0.0000 0.0000 0.0159 -0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0169 -0.0011 -0.0149 0.0017 2. (1.97705) BD ( 1) C 1 - C 6 ( 49.39%) 0.7028* C 1 s( 29.14%)p 2.43( 70.75%)d 0.00( 0.11%) 0.0003 0.5397 0.0119 -0.0015 0.0002 -0.0232 0.0150 -0.0018 0.0009 -0.8406 0.0050 0.0116 0.0033 0.0000 -0.0000 0.0000 0.0000 -0.0007 0.0007 -0.0000 -0.0000 0.0000 -0.0000 -0.0279 0.0013 -0.0170 0.0035 ( 50.61%) 0.7114* C 6 s( 31.58%)p 2.17( 68.38%)d 0.00( 0.04%) -0.0000 0.5619 0.0083 -0.0022 -0.0010 0.0085 0.0112 0.0028 -0.0019 0.8267 0.0124 0.0093 -0.0035 -0.0000 0.0000 -0.0000 0.0000 0.0030 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0112 -0.0115 0.0036 -0.0101 3. (1.97655) BD ( 1) C 1 - H 17 ( 60.02%) 0.7747* C 1 s( 21.70%)p 3.60( 78.21%)d 0.00( 0.09%) 0.0001 -0.4656 0.0161 -0.0003 -0.0000 0.4315 -0.0016 0.0036 0.0014 -0.3104 0.0051 -0.0056 -0.0020 0.7065 0.0188 0.0046 0.0011 0.0072 0.0025 -0.0203 -0.0011 0.0088 0.0032 -0.0013 -0.0032 -0.0175 0.0006 ( 39.98%) 0.6323* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0019 -0.0002 -0.0108 0.0052 -0.0133 4. (1.97655) BD ( 1) C 1 - H 18 ( 60.02%) 0.7747* C 1 s( 21.70%)p 3.60( 78.21%)d 0.00( 0.09%) 0.0001 -0.4656 0.0161 -0.0003 -0.0000 0.4315 -0.0016 0.0036 0.0014 -0.3104 0.0051 -0.0056 -0.0020 -0.7065 -0.0188 -0.0046 -0.0011 0.0072 0.0025 0.0203 0.0011 -0.0088 -0.0032 -0.0013 -0.0032 -0.0175 0.0006 ( 39.98%) 0.6323* H 18 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0019 -0.0002 -0.0108 0.0052 0.0133 5. (1.98807) BD ( 1) C 2 - H 3 ( 59.85%) 0.7736* C 2 s( 23.31%)p 3.29( 76.60%)d 0.00( 0.09%) -0.0001 0.4828 -0.0047 0.0011 0.0001 -0.0064 -0.0118 0.0026 -0.0004 0.8751 0.0053 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0251 -0.0019 -0.0166 0.0018 ( 40.15%) 0.6337* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 -0.0015 -0.0162 0.0000 6. (1.98904) BD ( 1) C 2 - H 4 ( 59.90%) 0.7740* C 2 s( 23.63%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 0.4860 -0.0079 -0.0018 -0.0000 0.4395 -0.0108 0.0018 0.0005 -0.2647 -0.0094 0.0010 0.0007 0.7066 0.0066 0.0025 0.0013 -0.0064 -0.0020 0.0205 0.0011 -0.0152 0.0014 0.0028 0.0005 0.0152 0.0003 ( 40.10%) 0.6332* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 -0.0092 0.0045 -0.0123 7. (1.98904) BD ( 1) C 2 - H 5 ( 59.90%) 0.7740* C 2 s( 23.63%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 0.4860 -0.0079 -0.0018 -0.0000 0.4395 -0.0108 0.0018 0.0005 -0.2647 -0.0094 0.0010 0.0007 -0.7066 -0.0066 -0.0025 -0.0013 -0.0064 -0.0020 -0.0205 -0.0011 0.0152 -0.0014 0.0028 0.0005 0.0152 0.0003 ( 40.10%) 0.6332* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 -0.0092 0.0045 0.0123 8. (1.97281) BD ( 1) C 6 - C 7 ( 50.53%) 0.7108* C 6 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 0.5845 -0.0054 0.0008 0.0005 0.0026 0.0015 0.0003 0.0005 -0.3972 -0.0128 -0.0024 -0.0000 -0.7066 0.0176 -0.0059 -0.0004 0.0002 -0.0004 -0.0017 0.0001 0.0088 0.0160 -0.0133 -0.0015 0.0086 0.0110 ( 49.47%) 0.7034* C 7 s( 36.13%)p 1.76( 63.76%)d 0.00( 0.11%) 0.0001 0.6011 -0.0039 0.0017 0.0013 0.0045 0.0019 0.0003 0.0002 0.4270 -0.0300 -0.0044 -0.0018 0.6739 0.0051 -0.0129 0.0028 0.0005 -0.0002 0.0000 0.0001 0.0124 0.0106 -0.0159 0.0042 0.0238 0.0012 9. (1.97281) BD ( 1) C 6 - C 11 ( 50.53%) 0.7108* C 6 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) 0.0000 0.5845 -0.0054 0.0008 0.0005 0.0024 0.0015 0.0003 0.0005 -0.3972 -0.0128 -0.0024 -0.0000 0.7066 -0.0176 0.0059 0.0004 0.0002 -0.0004 0.0017 -0.0000 -0.0088 -0.0160 -0.0133 -0.0015 0.0086 0.0110 ( 49.47%) 0.7034* C 11 s( 36.13%)p 1.76( 63.76%)d 0.00( 0.11%) 0.0001 0.6011 -0.0039 0.0017 0.0013 0.0055 0.0020 0.0003 0.0002 0.4270 -0.0300 -0.0044 -0.0018 -0.6739 -0.0051 0.0129 -0.0028 0.0005 -0.0003 -0.0000 -0.0001 -0.0124 -0.0106 -0.0159 0.0042 0.0238 0.0012 10. (1.64713) BD ( 2) C 6 - C 11 ( 48.99%) 0.6999* C 6 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 -0.0077 0.0025 0.0001 0.0000 0.9996 0.0093 -0.0155 0.0044 -0.0051 0.0041 -0.0023 -0.0010 0.0002 -0.0005 0.0002 -0.0001 -0.0107 -0.0103 0.0019 0.0082 0.0003 -0.0000 -0.0020 -0.0001 -0.0024 -0.0004 ( 51.01%) 0.7142* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0026 0.0003 -0.0010 0.0000 0.9996 0.0135 0.0159 0.0034 -0.0014 0.0017 -0.0008 -0.0000 0.0049 -0.0007 0.0014 -0.0003 -0.0004 0.0006 -0.0172 -0.0041 -0.0010 0.0007 -0.0008 0.0008 -0.0011 0.0005 11. (1.97798) BD ( 1) C 7 - C 8 ( 50.20%) 0.7085* C 7 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0000 0.5980 -0.0177 -0.0005 0.0002 0.0002 -0.0008 -0.0005 -0.0000 -0.7988 0.0182 0.0094 -0.0007 -0.0274 0.0405 -0.0059 0.0013 -0.0001 0.0000 0.0002 -0.0002 -0.0056 0.0017 -0.0303 -0.0020 -0.0016 -0.0113 ( 49.80%) 0.7057* C 8 s( 35.87%)p 1.78( 64.01%)d 0.00( 0.12%) 0.0000 0.5988 -0.0116 -0.0013 0.0002 0.0005 0.0004 -0.0000 0.0001 0.7983 -0.0180 0.0124 0.0016 -0.0246 0.0417 0.0049 0.0017 0.0002 -0.0002 -0.0000 -0.0000 0.0053 -0.0015 -0.0314 -0.0013 -0.0018 -0.0115 12. (1.67085) BD ( 2) C 7 - C 8 ( 50.47%) 0.7104* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0011 0.0014 -0.0006 0.0002 0.9996 0.0151 0.0182 0.0017 -0.0004 0.0013 -0.0010 -0.0000 -0.0055 0.0007 -0.0003 0.0001 -0.0096 -0.0081 0.0099 0.0006 0.0008 -0.0005 -0.0003 0.0003 -0.0005 0.0002 ( 49.53%) 0.7038* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0004 0.0002 -0.0003 -0.0002 0.9996 0.0174 -0.0166 0.0017 -0.0010 0.0000 0.0002 0.0001 -0.0048 -0.0005 0.0003 -0.0003 0.0122 0.0066 0.0088 0.0015 0.0003 -0.0002 0.0000 0.0001 -0.0000 -0.0000 13. (1.97854) BD ( 1) C 7 - H 16 ( 60.14%) 0.7755* C 7 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) 0.0004 -0.5283 -0.0176 0.0012 0.0014 0.0034 -0.0006 0.0002 -0.0001 -0.4204 -0.0121 0.0010 0.0021 0.7370 0.0075 0.0006 -0.0019 -0.0002 0.0003 -0.0006 0.0002 0.0119 0.0103 0.0050 -0.0003 -0.0097 -0.0074 ( 39.86%) 0.6313* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 -0.0002 0.0104 -0.0180 14. (1.97862) BD ( 1) C 8 - C 9 ( 50.06%) 0.7075* C 8 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0001 0.5983 -0.0125 0.0003 -0.0000 0.0026 0.0001 0.0001 0.0000 -0.4280 0.0452 -0.0013 0.0012 0.6748 0.0034 0.0127 0.0017 0.0000 -0.0001 0.0001 -0.0000 -0.0121 -0.0102 -0.0158 0.0056 0.0241 0.0010 ( 49.94%) 0.7067* C 9 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0115 -0.0002 0.0003 0.0011 0.0001 -0.0000 0.0000 0.3763 0.0249 -0.0105 0.0019 -0.7058 0.0377 0.0074 -0.0003 -0.0001 0.0000 0.0001 -0.0000 -0.0174 -0.0081 -0.0202 0.0079 0.0169 0.0030 15. (1.97947) BD ( 1) C 8 - H 15 ( 60.24%) 0.7762* C 8 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0004 -0.5305 -0.0200 -0.0007 0.0002 0.0042 0.0001 0.0001 0.0000 0.4198 0.0076 -0.0010 -0.0008 0.7357 0.0144 -0.0014 -0.0016 -0.0001 -0.0001 -0.0002 -0.0000 -0.0141 -0.0090 0.0010 0.0015 -0.0108 -0.0069 ( 39.76%) 0.6305* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0010 -0.0002 -0.0101 -0.0180 16. (1.97862) BD ( 1) C 9 - C 10 ( 49.94%) 0.7067* C 9 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0115 -0.0002 0.0003 0.0020 0.0001 0.0000 0.0000 0.3763 0.0249 -0.0105 0.0019 0.7058 -0.0377 -0.0074 0.0003 -0.0000 0.0000 -0.0001 0.0000 0.0174 0.0081 -0.0202 0.0079 0.0169 0.0030 ( 50.06%) 0.7075* C 10 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0001 0.5983 -0.0125 0.0003 -0.0000 0.0034 0.0001 0.0001 0.0000 -0.4280 0.0452 -0.0013 0.0012 -0.6748 -0.0034 -0.0127 -0.0017 0.0000 -0.0001 -0.0001 0.0000 0.0121 0.0102 -0.0158 0.0056 0.0241 0.0010 17. (1.66692) BD ( 2) C 9 - C 10 ( 50.52%) 0.7108* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0008 0.0001 -0.0002 -0.0001 0.9995 0.0196 0.0162 0.0018 -0.0029 -0.0001 0.0001 -0.0001 -0.0007 0.0001 -0.0001 -0.0001 0.0140 0.0040 0.0055 0.0049 0.0000 -0.0000 0.0001 -0.0001 -0.0001 0.0000 ( 49.48%) 0.7034* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0005 -0.0002 -0.0002 -0.0001 0.9996 0.0176 -0.0163 0.0014 -0.0002 -0.0002 -0.0004 -0.0001 0.0047 0.0001 0.0001 -0.0000 0.0019 -0.0024 -0.0147 -0.0066 0.0002 0.0001 0.0002 -0.0001 -0.0001 -0.0001 18. (1.97948) BD ( 1) C 9 - H 14 ( 60.27%) 0.7764* C 9 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) 0.0004 -0.5334 -0.0191 -0.0004 0.0006 0.0020 0.0000 -0.0000 0.0000 0.8452 0.0153 0.0011 -0.0022 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0140 0.0089 0.0112 0.0064 ( 39.73%) 0.6303* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 -0.0001 -0.0208 -0.0000 19. (1.97798) BD ( 1) C 10 - C 11 ( 49.80%) 0.7057* C 10 s( 35.87%)p 1.78( 64.01%)d 0.00( 0.12%) 0.0000 0.5988 -0.0116 -0.0013 0.0002 0.0004 0.0004 -0.0000 0.0001 0.7983 -0.0180 0.0124 0.0016 0.0246 -0.0417 -0.0049 -0.0017 0.0002 -0.0002 0.0000 0.0000 -0.0053 0.0015 -0.0314 -0.0013 -0.0018 -0.0115 ( 50.20%) 0.7085* C 11 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0000 0.5980 -0.0177 -0.0005 0.0002 0.0002 -0.0008 -0.0005 -0.0000 -0.7988 0.0182 0.0094 -0.0007 0.0274 -0.0405 0.0059 -0.0013 -0.0001 0.0000 -0.0002 0.0002 0.0056 -0.0017 -0.0303 -0.0020 -0.0016 -0.0113 20. (1.97947) BD ( 1) C 10 - H 13 ( 60.24%) 0.7762* C 10 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) -0.0004 0.5305 0.0200 0.0007 -0.0002 -0.0033 -0.0001 -0.0001 -0.0000 -0.4198 -0.0076 0.0010 0.0008 0.7357 0.0144 -0.0014 -0.0016 0.0001 0.0001 -0.0002 -0.0000 -0.0141 -0.0090 -0.0010 -0.0015 0.0108 0.0069 ( 39.76%) 0.6305* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0010 0.0002 0.0101 -0.0180 21. (1.97853) BD ( 1) C 11 - H 12 ( 60.14%) 0.7755* C 11 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) -0.0004 0.5283 0.0176 -0.0013 -0.0014 -0.0017 0.0007 -0.0002 0.0001 0.4204 0.0121 -0.0010 -0.0021 0.7370 0.0075 0.0006 -0.0019 0.0002 -0.0003 -0.0006 0.0002 0.0119 0.0104 -0.0050 0.0003 0.0097 0.0074 ( 39.86%) 0.6313* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 0.0002 -0.0104 -0.0180 22. (1.99924) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -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 0.0000 0.0000 0.0000 -0.0000 23. (1.99935) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0002 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. (1.99901) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -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 0.0000 -0.0000 0.0000 -0.0000 25. (1.99903) 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. (1.99915) CR ( 1) C 8 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 27. (1.99915) CR ( 1) C 9 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 28. (1.99915) CR ( 1) C 10 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 29. (1.99903) CR ( 1) C 11 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 30. (0.00569) RY*( 1) C 1 s( 0.00%)p 1.00( 97.74%)d 0.02( 2.26%) 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 -0.0287 0.9871 -0.0456 -0.0073 -0.0000 -0.0000 -0.0602 -0.0969 0.0374 0.0906 -0.0000 0.0000 0.0000 0.0000 31. (0.00160) RY*( 2) C 1 s( 23.70%)p 2.36( 55.94%)d 0.86( 20.36%) 0.0000 -0.0140 0.4866 0.0044 0.0039 -0.0386 0.2221 -0.2147 0.1506 -0.0014 -0.6533 -0.0717 -0.0890 0.0000 0.0000 -0.0000 -0.0000 0.3140 0.2185 0.0000 0.0000 0.0000 0.0000 0.0586 -0.1925 -0.1294 -0.0014 32. (0.00074) RY*( 3) C 1 s( 13.50%)p 5.05( 68.18%)d 1.36( 18.32%) 0.0000 -0.0038 0.0879 0.3567 -0.0067 0.0072 0.5383 0.1897 -0.2352 0.0270 0.2078 0.4869 -0.1405 -0.0000 0.0000 -0.0000 -0.0000 -0.0433 0.2581 0.0000 0.0000 -0.0000 0.0000 -0.2635 -0.1071 -0.1761 0.0525 33. (0.00047) RY*( 4) C 1 s( 1.09%)p61.83( 67.63%)d28.59( 31.28%) 0.0000 -0.0068 0.0747 -0.0727 -0.0049 -0.0019 -0.4811 0.1975 0.1623 0.0032 -0.3112 0.4720 0.2446 0.0000 0.0000 -0.0000 -0.0000 -0.4184 0.0906 0.0000 0.0000 0.0000 0.0000 -0.2052 -0.2581 -0.1160 0.0859 34. (0.00037) RY*( 5) C 1 s( 27.64%)p 0.98( 27.04%)d 1.64( 45.32%) -0.0000 0.0077 0.4261 -0.3062 0.0330 -0.0048 0.0742 0.0549 0.1450 -0.0029 0.3669 0.0781 -0.3164 0.0000 0.0000 -0.0000 -0.0000 -0.2603 -0.0663 0.0000 0.0000 0.0000 0.0000 0.3979 -0.4249 0.1900 -0.0779 35. (0.00034) RY*( 6) C 1 s( 0.00%)p 1.00( 33.32%)d 2.00( 66.68%) -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 0.0120 0.0305 0.4981 -0.2898 -0.0000 -0.0000 0.4677 0.1780 -0.3471 0.5440 0.0000 -0.0000 -0.0000 0.0000 36. (0.00021) RY*( 7) C 1 s( 32.37%)p 1.32( 42.85%)d 0.77( 24.78%) 0.0000 0.0071 0.5291 0.2080 -0.0219 -0.0165 -0.3396 -0.1464 0.2026 0.0240 0.4557 -0.2006 0.0438 0.0000 0.0000 0.0000 0.0000 0.1109 0.0972 -0.0000 -0.0000 0.0000 0.0000 -0.3312 0.1542 -0.2708 0.1386 37. (0.00016) RY*( 8) C 1 s( 0.00%)p 1.00( 31.42%)d 2.18( 68.58%) -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 0.0122 0.0101 -0.5035 -0.2459 0.0000 -0.0000 0.5337 0.3258 0.5330 0.1039 0.0000 0.0000 -0.0000 0.0000 38. (0.00015) RY*( 9) C 1 s( 37.80%)p 1.20( 45.53%)d 0.44( 16.68%) -0.0000 0.0038 0.0959 0.6034 0.0684 -0.0064 -0.3518 0.3808 -0.0197 -0.0197 -0.1561 0.0395 -0.3997 -0.0000 0.0000 0.0000 0.0000 0.1244 -0.0889 0.0000 0.0000 0.0000 0.0000 0.2392 0.1097 0.2650 -0.0627 39. (0.00007) RY*(10) C 1 s( 0.00%)p 1.00( 2.79%)d34.80( 97.21%) 40. (0.00007) RY*(11) C 1 s( 2.80%)p16.23( 45.48%)d18.46( 51.72%) 41. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 82.08%)d 0.22( 17.92%) 42. (0.00000) RY*(13) C 1 s( 98.64%)p 0.01( 0.60%)d 0.01( 0.76%) 43. (0.00000) RY*(14) C 1 s( 4.08%)p 1.60( 6.54%)d21.92( 89.38%) 44. (0.00001) RY*(15) C 1 s( 25.18%)p 1.25( 31.43%)d 1.72( 43.39%) 45. (0.00001) RY*(16) C 1 s( 8.61%)p 4.73( 40.72%)d 5.89( 50.68%) 46. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 42.51%)d 1.35( 57.49%) 47. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 10.24%)d 8.77( 89.76%) 48. (0.00000) RY*(19) C 1 s( 13.04%)p 6.16( 80.27%)d 0.51( 6.69%) 49. (0.00001) RY*(20) C 1 s( 5.67%)p 1.59( 9.04%)d15.05( 85.30%) 50. (0.00000) RY*(21) C 1 s( 5.39%)p14.43( 77.82%)d 3.11( 16.78%) 51. (0.00000) RY*(22) C 1 s( 0.42%)p 2.98( 1.26%)d99.99( 98.31%) 52. (0.00188) RY*( 1) C 2 s( 7.36%)p11.58( 85.22%)d 1.01( 7.43%) 0.0000 0.0051 0.2585 0.0819 -0.0037 0.0154 -0.0408 0.1997 -0.0452 -0.0151 0.8989 0.0016 0.0098 -0.0000 -0.0000 0.0000 0.0000 0.1273 0.0680 -0.0000 0.0000 0.0000 -0.0000 -0.1645 -0.0926 -0.1258 0.0446 53. (0.00075) RY*( 2) C 2 s( 0.00%)p 1.00( 78.99%)d 0.27( 21.01%) 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 -0.0202 0.8590 -0.2087 0.0897 -0.0000 -0.0000 0.4166 0.1834 -0.0178 0.0512 0.0000 -0.0000 -0.0000 0.0000 54. (0.00047) RY*( 3) C 2 s( 69.26%)p 0.31( 21.57%)d 0.13( 9.17%) -0.0000 0.0001 -0.5197 0.6499 -0.0101 -0.0061 -0.1558 -0.1102 0.4059 -0.0069 0.1055 -0.0077 0.0572 0.0000 -0.0000 -0.0000 0.0000 0.1737 -0.1658 -0.0000 0.0000 0.0000 -0.0000 0.0410 0.0686 -0.1455 0.0808 55. (0.00030) RY*( 4) C 2 s( 12.40%)p 5.85( 72.50%)d 1.22( 15.10%) 0.0000 0.0040 0.0587 0.3467 0.0189 0.0204 0.7903 0.1156 -0.2598 0.0020 -0.0925 0.0841 -0.0596 0.0000 0.0000 0.0000 0.0000 0.1957 -0.1765 0.0000 0.0000 -0.0000 -0.0000 -0.2354 0.1461 -0.0164 -0.0669 56. (0.00010) RY*( 5) C 2 s( 6.19%)p13.16( 81.41%)d 2.00( 12.40%) 57. (0.00010) RY*( 6) C 2 s( 7.14%)p 4.67( 33.33%)d 8.33( 59.52%) 58. (0.00009) RY*( 7) C 2 s( 0.00%)p 1.00( 68.71%)d 0.46( 31.29%) 59. (0.00002) RY*( 8) C 2 s( 0.00%)p 1.00( 2.81%)d34.64( 97.19%) 60. (0.00000) RY*( 9) C 2 s( 0.35%)p99.99( 99.56%)d 0.27( 0.09%) 61. (0.00000) RY*(10) C 2 s( 18.59%)p 3.26( 60.54%)d 1.12( 20.87%) 62. (0.00000) RY*(11) C 2 s( 9.38%)p 8.67( 81.28%)d 1.00( 9.34%) 63. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 64. (0.00001) RY*(13) C 2 s( 5.77%)p 2.18( 12.60%)d14.15( 81.63%) 65. (0.00000) RY*(14) C 2 s( 3.64%)p 1.28( 4.66%)d25.20( 91.70%) 66. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 33.58%)d 1.98( 66.42%) 67. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 16.22%)d 5.16( 83.78%) 68. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 69. (0.00000) RY*(18) C 2 s( 99.64%)p 0.00( 0.30%)d 0.00( 0.07%) 70. (0.00001) RY*(19) C 2 s( 56.55%)p 0.70( 39.59%)d 0.07( 3.86%) 71. (0.00000) RY*(20) C 2 s( 2.23%)p 1.79( 3.98%)d42.07( 93.79%) 72. (0.00001) RY*(21) C 2 s( 1.25%)p 2.12( 2.65%)d76.90( 96.10%) 73. (0.00001) RY*(22) C 2 s( 0.24%)p 4.39( 1.05%)d99.99( 98.71%) 74. (0.00083) RY*( 1) H 3 s( 96.40%)p 0.04( 3.60%) -0.0035 0.9818 0.0047 -0.1055 -0.1576 0.0000 75. (0.00012) RY*( 2) H 3 s( 57.17%)p 0.75( 42.83%) -0.0006 -0.0700 0.7529 -0.6540 0.0241 0.0000 76. (0.00010) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 77. (0.00006) RY*( 4) H 3 s( 43.75%)p 1.29( 56.25%) 78. (0.00002) RY*( 5) H 3 s( 2.70%)p36.08( 97.30%) 79. (0.00098) RY*( 1) H 4 s( 96.84%)p 0.03( 3.16%) -0.0034 0.9841 0.0058 -0.1585 -0.0491 -0.0637 80. (0.00016) RY*( 2) H 4 s( 46.16%)p 1.17( 53.84%) 0.0000 -0.0834 0.6742 -0.6041 -0.1466 0.3899 81. (0.00011) RY*( 3) H 4 s( 1.38%)p71.50( 98.62%) -0.0006 0.0715 0.0932 0.0412 0.9530 0.2761 82. (0.00006) RY*( 4) H 4 s( 53.76%)p 0.86( 46.24%) 83. (0.00003) RY*( 5) H 4 s( 1.89%)p51.80( 98.11%) 84. (0.00098) RY*( 1) H 5 s( 96.84%)p 0.03( 3.16%) -0.0034 0.9841 0.0058 -0.1585 -0.0491 0.0637 85. (0.00016) RY*( 2) H 5 s( 46.16%)p 1.17( 53.84%) 0.0000 -0.0834 0.6742 -0.6041 -0.1466 -0.3899 86. (0.00011) RY*( 3) H 5 s( 1.38%)p71.50( 98.62%) -0.0006 0.0715 0.0932 0.0412 0.9530 -0.2761 87. (0.00006) RY*( 4) H 5 s( 53.76%)p 0.86( 46.24%) 88. (0.00003) RY*( 5) H 5 s( 1.89%)p51.80( 98.11%) 89. (0.00730) RY*( 1) C 6 s( 1.32%)p68.49( 90.66%)d 6.06( 8.02%) 0.0000 -0.0031 0.0896 0.0717 0.0071 0.0046 -0.1396 -0.0260 0.0011 0.0223 -0.9407 0.0122 -0.0280 0.0000 0.0001 -0.0000 0.0000 -0.0089 0.0299 -0.0004 -0.0015 -0.0001 -0.0000 0.0632 0.0949 -0.1880 0.1758 90. (0.00320) RY*( 2) C 6 s( 6.10%)p14.02( 85.58%)d 1.36( 8.32%) -0.0000 -0.0033 0.2224 0.1075 0.0044 -0.0109 0.9084 -0.0024 0.0592 -0.0060 -0.0672 -0.1476 0.0235 -0.0001 -0.0029 -0.0001 0.0003 0.0675 -0.2068 0.0012 0.0055 -0.0002 0.0005 0.1100 0.0088 -0.1403 0.0630 91. (0.00297) RY*( 3) C 6 s( 0.00%)p 1.00( 91.47%)d 0.09( 8.53%) -0.0000 -0.0000 0.0006 0.0002 0.0000 0.0003 0.0027 -0.0001 0.0002 -0.0000 -0.0001 -0.0003 0.0001 0.0198 0.9412 0.1415 -0.0920 0.0004 -0.0005 0.0362 -0.0089 0.1927 -0.2163 0.0002 0.0000 -0.0003 0.0001 92. (0.00136) RY*( 4) C 6 s( 48.92%)p 0.42( 20.79%)d 0.62( 30.29%) -0.0000 -0.0029 0.6904 -0.1112 0.0133 0.0018 0.0121 0.0567 -0.0188 -0.0110 -0.0468 0.4399 0.0913 0.0000 0.0007 -0.0015 -0.0006 -0.1137 0.1174 -0.0011 -0.0037 -0.0018 0.0012 0.1400 -0.0406 0.4994 -0.0747 93. (0.00125) RY*( 5) C 6 s( 0.00%)p 1.00( 42.26%)d 1.37( 57.74%) 0.0000 0.0000 0.0022 0.0003 0.0001 -0.0008 -0.0011 0.0010 -0.0005 -0.0000 -0.0000 0.0009 0.0003 -0.0144 -0.2846 0.5276 0.2511 -0.0016 -0.0003 0.0778 0.0272 0.6091 -0.4468 0.0010 -0.0002 0.0013 -0.0001 94. (0.00066) RY*( 6) C 6 s( 17.87%)p 0.21( 3.73%)d 4.39( 78.40%) 0.0000 0.0105 -0.2558 0.3363 0.0100 0.0036 -0.0658 -0.0719 -0.0179 0.0036 -0.0726 -0.1441 0.0383 0.0000 0.0002 -0.0004 -0.0004 0.2330 -0.1353 0.0022 0.0095 -0.0003 0.0004 0.7113 -0.1373 0.4009 -0.1607 95. (0.00044) RY*( 7) C 6 s( 1.54%)p 1.12( 1.72%)d62.96( 96.74%) 0.0000 0.0024 0.0757 0.0981 0.0005 -0.0088 -0.0584 0.0814 -0.0325 0.0001 0.0377 -0.0533 -0.0105 0.0005 0.0097 -0.0226 -0.0328 -0.1422 -0.0630 0.2269 0.9410 -0.0133 0.0284 0.0360 0.0000 -0.0553 0.0312 96. (0.00036) RY*( 8) C 6 s( 31.22%)p 0.69( 21.57%)d 1.51( 47.21%) 0.0000 0.0101 0.3166 0.4603 -0.0028 -0.0013 -0.2227 0.2656 -0.1028 -0.0000 0.1716 -0.2283 -0.0581 -0.0001 -0.0016 0.0049 0.0075 -0.5147 -0.2184 -0.0578 -0.2367 0.0022 -0.0061 0.1661 0.0033 -0.2286 0.1418 97. (0.00012) RY*( 9) C 6 s( 31.36%)p 0.99( 30.96%)d 1.20( 37.68%) 0.0000 0.0031 0.2797 0.4794 -0.0745 -0.0015 -0.1167 -0.4784 0.1442 0.0011 0.1872 0.0095 0.1056 -0.0000 -0.0000 -0.0008 -0.0002 0.3953 0.3019 0.0072 0.0248 -0.0004 -0.0002 -0.0666 0.1811 -0.1322 0.2722 98. (0.00011) RY*(10) C 6 s( 11.70%)p 1.82( 21.24%)d 5.73( 67.05%) -0.0000 -0.0210 -0.0877 0.2932 -0.1514 -0.0001 0.0616 0.0825 -0.0186 0.0123 -0.1519 -0.3467 0.2409 0.0000 0.0000 0.0001 0.0000 -0.0843 -0.0434 -0.0006 -0.0019 0.0000 0.0000 -0.5525 -0.0780 0.5820 0.1069 99. (0.00008) RY*(11) C 6 s( 0.00%)p 1.00( 5.88%)d16.01( 94.12%) 100. (0.00006) RY*(12) C 6 s( 1.05%)p74.29( 77.83%)d20.17( 21.13%) 101. (0.00006) RY*(13) C 6 s( 0.00%)p 1.00( 69.53%)d 0.44( 30.47%) 102. (0.00006) RY*(14) C 6 s( 15.43%)p 1.78( 27.41%)d 3.70( 57.16%) 103. (0.00004) RY*(15) C 6 s( 29.71%)p 0.90( 26.67%)d 1.47( 43.62%) 104. (0.00003) RY*(16) C 6 s( 6.39%)p 7.79( 49.79%)d 6.85( 43.82%) 105. (0.00001) RY*(17) C 6 s( 0.00%)p 1.00( 61.91%)d 0.62( 38.09%) 106. (0.00002) RY*(18) C 6 s( 0.00%)p 1.00( 28.85%)d 2.47( 71.15%) 107. (0.00000) RY*(19) C 6 s( 90.84%)p 0.04( 3.20%)d 0.07( 5.96%) 108. (0.00000) RY*(20) C 6 s( 6.08%)p 1.39( 8.48%)d14.04( 85.44%) 109. (0.00000) RY*(21) C 6 s( 0.22%)p99.99( 32.07%)d99.99( 67.71%) 110. (0.00000) RY*(22) C 6 s( 0.30%)p99.99( 98.56%)d 3.77( 1.14%) 111. (0.00644) RY*( 1) C 7 s( 0.04%)p99.99( 90.84%)d99.99( 9.12%) -0.0000 0.0184 0.0031 -0.0043 -0.0053 -0.0009 0.0256 0.0074 -0.0025 -0.0120 0.6117 0.0263 -0.0126 0.0272 -0.7227 0.0925 -0.0290 0.0024 0.0017 0.0095 -0.0030 0.0869 -0.2597 -0.0310 0.0671 -0.0024 0.1031 112. (0.00228) RY*( 2) C 7 s( 0.86%)p99.99( 98.16%)d 1.14( 0.98%) -0.0000 -0.0133 0.0870 0.0016 0.0295 -0.0030 0.0915 0.0067 0.0051 0.0323 0.7464 -0.1193 -0.1402 0.0173 0.6076 -0.1009 -0.0375 0.0054 0.0170 0.0165 -0.0070 -0.0131 0.0591 0.0424 0.0237 0.0010 0.0561 113. (0.00117) RY*( 3) C 7 s( 2.26%)p35.95( 81.42%)d 7.21( 16.32%) -0.0000 0.0015 0.1439 -0.0425 0.0114 -0.0139 0.8521 0.2435 0.0705 -0.0112 -0.0645 -0.0967 0.0571 -0.0007 -0.0826 0.0051 -0.0022 0.2167 -0.1223 -0.2532 0.0605 -0.0922 0.1016 0.0595 -0.0115 0.1028 -0.0212 114. (0.00100) RY*( 4) C 7 s( 44.06%)p 0.12( 5.08%)d 1.15( 50.86%) -0.0000 0.0041 0.6576 0.0804 0.0409 -0.0019 0.0510 -0.0214 0.0010 -0.0103 -0.1222 0.0624 0.1021 0.0033 0.1185 0.0349 -0.0553 -0.0127 0.0162 0.0085 -0.0102 0.5395 -0.3169 -0.1094 0.0322 -0.2771 0.1635 115. (0.00052) RY*( 5) C 7 s( 11.84%)p 4.01( 47.51%)d 3.43( 40.65%) -0.0000 0.0046 0.3373 0.0664 -0.0144 0.0009 -0.1544 -0.0189 -0.0180 -0.0176 0.0087 -0.5209 0.3334 0.0043 -0.1635 -0.1672 0.1143 0.0041 0.0122 0.1321 -0.0278 -0.2769 0.4115 -0.0414 0.1498 -0.0969 0.3294 116. (0.00040) RY*( 6) C 7 s( 1.21%)p 5.78( 6.98%)d76.04( 91.82%) -0.0000 0.0033 0.1092 -0.0103 0.0064 -0.0067 -0.0985 0.1156 -0.1284 -0.0052 0.0103 -0.1113 -0.0260 0.0025 -0.0060 0.0957 -0.0882 -0.6221 -0.5421 -0.3999 -0.2344 -0.0186 0.0102 0.0916 -0.0425 0.1051 -0.0282 117. (0.00031) RY*( 7) C 7 s( 21.30%)p 1.23( 26.15%)d 2.47( 52.54%) -0.0000 0.0079 0.3673 -0.2793 0.0079 0.0012 -0.1492 0.0250 0.0069 -0.0211 -0.0463 -0.2414 -0.1419 0.0053 -0.0449 0.1970 -0.3417 0.1426 0.0891 0.2440 0.0018 -0.0318 -0.0681 0.3572 -0.1412 0.4848 -0.2222 118. (0.00018) RY*( 8) C 7 s( 17.14%)p 2.83( 48.58%)d 2.00( 34.29%) -0.0000 0.0093 0.3175 -0.2515 0.0849 -0.0031 0.0537 -0.0220 -0.0120 0.0020 0.0721 0.5619 0.1515 0.0194 0.0107 0.1160 0.3528 -0.1332 0.0040 0.1995 -0.1408 -0.4212 0.0182 0.2524 -0.0720 -0.1364 -0.0156 119. (0.00013) RY*( 9) C 7 s( 44.74%)p 0.51( 22.65%)d 0.73( 32.61%) -0.0000 -0.0120 0.2093 0.6334 -0.0485 -0.0035 0.0687 0.0205 -0.0203 -0.0055 0.0385 0.3205 -0.0618 -0.0067 -0.1007 -0.3019 -0.1071 -0.1332 0.0561 0.1987 -0.1232 0.0283 0.2559 -0.1095 -0.0099 0.3647 -0.1978 120. (0.00007) RY*(10) C 7 s( 12.01%)p 1.92( 23.10%)d 5.40( 64.89%) 121. (0.00005) RY*(11) C 7 s( 5.69%)p 7.35( 41.83%)d 9.22( 52.48%) 122. (0.00004) RY*(12) C 7 s( 18.59%)p 3.02( 56.23%)d 1.35( 25.18%) 123. (0.00003) RY*(13) C 7 s( 2.88%)p 8.62( 24.79%)d25.13( 72.33%) 124. (0.00001) RY*(14) C 7 s( 5.04%)p13.03( 65.65%)d 5.82( 29.31%) 125. (0.00000) RY*(15) C 7 s( 10.41%)p 3.93( 40.89%)d 4.68( 48.69%) 126. (0.00000) RY*(16) C 7 s( 0.02%)p41.44( 0.75%)d99.99( 99.23%) 127. (0.00000) RY*(17) C 7 s( 0.02%)p99.99( 96.88%)d99.99( 3.10%) 128. (0.00001) RY*(18) C 7 s( 9.02%)p 2.07( 18.63%)d 8.02( 72.35%) 129. (0.00000) RY*(19) C 7 s( 1.68%)p29.66( 49.92%)d28.75( 48.39%) 130. (0.00000) RY*(20) C 7 s( 1.80%)p 3.29( 5.92%)d51.21( 92.28%) 131. (0.00000) RY*(21) C 7 s( 89.10%)p 0.11( 9.96%)d 0.01( 0.94%) 132. (0.00000) RY*(22) C 7 s( 0.42%)p91.46( 38.23%)d99.99( 61.36%) 133. (0.00673) RY*( 1) C 8 s( 0.40%)p99.99( 89.68%)d24.77( 9.91%) -0.0000 0.0226 -0.0377 0.0455 -0.0022 -0.0000 -0.0075 -0.0054 -0.0019 0.0193 -0.4352 -0.0554 -0.0377 0.0270 -0.8359 -0.0485 -0.0243 -0.0041 0.0041 0.0003 0.0004 -0.0868 0.2507 -0.0584 0.0831 -0.0332 0.1317 134. (0.00222) RY*( 2) C 8 s( 0.33%)p99.99( 99.34%)d 1.00( 0.33%) 0.0000 -0.0008 0.0569 0.0047 -0.0034 0.0001 -0.0218 0.0022 -0.0014 0.0423 0.8477 0.1056 -0.2058 -0.0233 -0.4494 -0.0590 0.1142 0.0033 0.0039 0.0016 -0.0027 0.0231 -0.0319 0.0047 -0.0055 -0.0359 0.0186 135. (0.00097) RY*( 3) C 8 s( 0.66%)p99.99( 80.29%)d28.81( 19.05%) -0.0000 0.0006 0.0812 -0.0042 0.0005 0.0133 -0.8646 0.2082 -0.1009 -0.0003 -0.0155 0.0176 0.0064 0.0023 0.0214 -0.0015 -0.0242 0.2494 -0.0325 0.3186 -0.1544 -0.0266 0.0271 -0.0011 -0.0045 -0.0172 0.0083 136. (0.00078) RY*( 4) C 8 s( 56.38%)p 0.11( 5.97%)d 0.67( 37.65%) -0.0000 0.0097 0.7474 -0.0691 0.0182 -0.0010 0.0798 -0.0198 0.0143 0.0045 0.0284 0.0725 -0.0084 0.0148 0.1103 -0.0713 -0.1706 -0.0219 0.0016 -0.0358 0.0170 -0.4370 0.3182 0.0397 -0.0803 -0.2479 0.1126 137. (0.00057) RY*( 5) C 8 s( 1.51%)p26.30( 39.61%)d39.10( 58.88%) -0.0000 0.0016 0.0970 -0.0740 -0.0133 0.0002 -0.0012 0.0119 -0.0025 0.0026 -0.0005 -0.4986 -0.2562 -0.0008 0.0687 0.2606 0.0955 -0.0040 -0.0081 0.0058 0.0042 0.1091 -0.2556 -0.1636 0.2954 -0.3376 0.5324 138. (0.00040) RY*( 6) C 8 s( 0.17%)p 5.38( 0.90%)d99.99( 98.93%) 0.0000 -0.0010 0.0405 -0.0007 -0.0059 -0.0092 0.0605 -0.0319 0.0310 0.0003 -0.0057 0.0243 0.0229 0.0016 -0.0122 0.0307 -0.0325 0.6355 0.5674 -0.4023 -0.3116 0.0569 -0.0226 -0.0187 0.0180 0.0088 0.0071 139. (0.00020) RY*( 7) C 8 s( 52.78%)p 0.22( 11.40%)d 0.68( 35.82%) -0.0000 -0.0021 0.4607 0.5610 -0.0289 0.0003 0.0078 -0.0020 -0.0075 0.0050 -0.1004 0.0001 -0.1109 0.0134 -0.1250 0.0671 -0.2668 -0.0511 -0.0195 0.0184 0.0209 0.3273 -0.4184 -0.0920 -0.0726 0.1441 -0.1944 140. (0.00011) RY*( 8) C 8 s( 17.64%)p 0.25( 4.35%)d 4.42( 78.00%) 0.0000 -0.0227 -0.1877 0.3750 0.0074 0.0000 0.0042 0.0100 -0.0036 -0.0135 0.0623 0.0928 0.0591 -0.0264 0.0609 0.1269 0.0820 0.0151 0.0130 0.0010 -0.0120 -0.5583 -0.0673 -0.6582 0.1494 -0.0037 -0.0879 141. (0.00007) RY*( 9) C 8 s( 17.35%)p 2.19( 37.95%)d 2.58( 44.69%) 142. (0.00006) RY*(10) C 8 s( 17.45%)p 4.13( 72.10%)d 0.60( 10.45%) 143. (0.00004) RY*(11) C 8 s( 1.96%)p20.28( 39.76%)d29.72( 58.28%) 144. (0.00002) RY*(12) C 8 s( 7.46%)p 4.96( 37.04%)d 7.44( 55.50%) 145. (0.00002) RY*(13) C 8 s( 3.61%)p11.86( 42.77%)d14.87( 53.63%) 146. (0.00000) RY*(14) C 8 s( 97.04%)p 0.02( 1.52%)d 0.01( 1.45%) 147. (0.00000) RY*(15) C 8 s( 0.11%)p99.99( 11.53%)d99.99( 88.36%) 148. (0.00000) RY*(16) C 8 s( 0.04%)p31.41( 1.37%)d99.99( 98.59%) 149. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 80.37%)d 0.24( 19.62%) 150. (0.00000) RY*(18) C 8 s( 16.00%)p 4.32( 69.14%)d 0.93( 14.87%) 151. (0.00000) RY*(19) C 8 s( 0.01%)p 1.00( 92.01%)d 0.09( 7.99%) 152. (0.00000) RY*(20) C 8 s( 4.50%)p 1.87( 8.40%)d19.37( 87.11%) 153. (0.00000) RY*(21) C 8 s( 1.60%)p26.82( 42.79%)d34.85( 55.61%) 154. (0.00001) RY*(22) C 8 s( 3.13%)p10.19( 31.87%)d20.78( 65.00%) 155. (0.00637) RY*( 1) C 9 s( 1.38%)p64.84( 89.44%)d 6.65( 9.18%) 0.0000 -0.0205 0.1136 -0.0064 0.0208 0.0000 0.0022 -0.0019 0.0001 -0.0298 0.9414 -0.0763 0.0388 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0099 0.1281 -0.0722 0.2647 156. (0.00217) RY*( 2) C 9 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0006 -0.0001 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0488 0.9569 -0.1409 -0.2391 0.0003 -0.0001 0.0028 0.0020 0.0566 -0.0408 0.0000 -0.0000 0.0000 -0.0000 157. (0.00111) RY*( 3) C 9 s( 0.27%)p99.99( 81.82%)d66.83( 17.91%) -0.0000 -0.0000 0.0507 -0.0062 0.0087 0.0154 -0.8759 -0.1977 -0.1081 0.0006 0.0062 -0.0056 -0.0007 -0.0001 -0.0011 -0.0010 -0.0003 0.3870 -0.1554 0.0362 0.0319 0.0002 0.0000 0.0159 -0.0135 0.0439 -0.0227 158. (0.00073) RY*( 4) C 9 s( 45.62%)p 0.06( 2.86%)d 1.13( 51.52%) -0.0000 0.0083 0.6689 -0.0913 0.0204 -0.0011 0.0595 0.0173 0.0088 0.0115 0.0796 0.0388 -0.1292 0.0000 0.0001 0.0003 -0.0000 -0.0323 0.0142 -0.0038 -0.0034 0.0001 -0.0002 0.3738 -0.2832 0.4550 -0.2950 159. (0.00069) RY*( 5) C 9 s( 0.00%)p 1.00( 54.29%)d 0.84( 45.71%) 0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0001 0.0007 0.0002 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0060 0.0144 -0.6802 0.2828 -0.0003 0.0001 0.0002 0.0076 -0.3001 0.6058 0.0001 -0.0001 0.0001 -0.0001 160. (0.00036) RY*( 6) C 9 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0001 0.0010 0.0000 -0.0004 -0.0081 0.0426 0.0094 0.0053 0.0001 0.0001 0.0004 -0.0006 -0.0008 -0.0108 -0.0136 -0.0168 -0.0188 0.0075 0.7494 0.6597 0.0114 -0.0101 0.0012 -0.0007 0.0003 -0.0003 161. (0.00018) RY*( 7) C 9 s( 63.25%)p 0.15( 9.30%)d 0.43( 27.45%) -0.0000 0.0009 0.5409 0.5818 -0.0377 0.0000 0.0015 0.0042 -0.0022 0.0157 -0.2100 -0.0591 -0.2124 0.0000 0.0000 0.0000 0.0000 0.0010 0.0008 -0.0001 -0.0001 -0.0000 0.0000 -0.1940 0.2393 -0.1253 0.4049 162. (0.00013) RY*( 8) C 9 s( 32.42%)p 0.07( 2.28%)d 2.01( 65.30%) 0.0000 -0.0205 -0.3280 0.4623 0.0501 -0.0005 0.0245 -0.0010 -0.0045 -0.0307 0.0856 -0.0588 0.1024 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0120 -0.0001 -0.0001 -0.0000 0.0000 -0.1417 0.1688 0.7749 -0.0587 163. (0.00007) RY*( 9) C 9 s( 0.00%)p 1.00( 75.34%)d 0.33( 24.66%) 164. (0.00005) RY*(10) C 9 s( 15.23%)p 4.26( 64.89%)d 1.30( 19.87%) 165. (0.00002) RY*(11) C 9 s( 19.26%)p 1.85( 35.56%)d 2.35( 45.18%) 166. (0.00002) RY*(12) C 9 s( 0.00%)p 1.00( 13.38%)d 6.47( 86.62%) 167. (0.00000) RY*(13) C 9 s( 0.02%)p99.99( 15.69%)d99.99( 84.29%) 168. (0.00000) RY*(14) C 9 s( 0.01%)p 1.00( 2.08%)d47.08( 97.91%) 169. (0.00000) RY*(15) C 9 s( 0.01%)p99.99( 99.98%)d 0.54( 0.01%) 170. (0.00000) RY*(16) C 9 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 171. (0.00000) RY*(17) C 9 s( 7.29%)p10.42( 76.01%)d 2.29( 16.70%) 172. (0.00000) RY*(18) C 9 s( 0.01%)p 1.00( 99.76%)d 0.00( 0.24%) 173. (0.00000) RY*(19) C 9 s( 86.93%)p 0.14( 12.46%)d 0.01( 0.61%) 174. (0.00000) RY*(20) C 9 s( 8.69%)p 0.38( 3.29%)d10.13( 88.03%) 175. (0.00000) RY*(21) C 9 s( 0.00%)p 1.00( 57.30%)d 0.75( 42.70%) 176. (0.00000) RY*(22) C 9 s( 19.73%)p 0.23( 4.49%)d 3.84( 75.78%) 177. (0.00673) RY*( 1) C 10 s( 0.40%)p99.99( 89.68%)d24.76( 9.91%) -0.0000 0.0226 -0.0377 0.0455 -0.0022 0.0001 -0.0074 -0.0054 -0.0019 0.0193 -0.4352 -0.0554 -0.0377 -0.0270 0.8359 0.0485 0.0243 -0.0043 0.0039 -0.0004 -0.0005 0.0868 -0.2507 -0.0584 0.0831 -0.0332 0.1317 178. (0.00222) RY*( 2) C 10 s( 0.33%)p99.99( 99.35%)d 1.00( 0.33%) 0.0000 -0.0008 0.0569 0.0047 -0.0034 0.0004 -0.0207 0.0020 -0.0013 0.0423 0.8477 0.1056 -0.2059 0.0233 0.4494 0.0591 -0.1142 0.0025 0.0034 -0.0014 0.0022 -0.0231 0.0319 0.0047 -0.0055 -0.0359 0.0186 179. (0.00096) RY*( 3) C 10 s( 0.62%)p99.99( 80.57%)d30.47( 18.81%) -0.0000 0.0007 0.0785 -0.0035 0.0010 0.0137 -0.8655 0.2107 -0.1035 -0.0002 -0.0138 0.0134 0.0030 -0.0022 -0.0219 0.0043 0.0210 0.1732 -0.0997 -0.3638 0.1166 0.0316 -0.0281 0.0003 -0.0056 -0.0187 0.0085 180. (0.00078) RY*( 4) C 10 s( 56.44%)p 0.11( 5.99%)d 0.67( 37.58%) -0.0000 0.0097 0.7478 -0.0691 0.0181 -0.0010 0.0800 -0.0202 0.0146 0.0045 0.0283 0.0731 -0.0079 -0.0149 -0.1102 0.0710 0.1710 -0.0124 0.0099 0.0415 -0.0122 0.4364 -0.3181 0.0395 -0.0802 -0.2476 0.1125 181. (0.00057) RY*( 5) C 10 s( 1.51%)p26.27( 39.61%)d39.05( 58.88%) -0.0000 0.0016 0.0971 -0.0740 -0.0133 -0.0001 0.0013 0.0113 -0.0022 0.0026 -0.0004 -0.4986 -0.2562 0.0008 -0.0687 -0.2605 -0.0955 -0.0049 -0.0081 -0.0050 -0.0048 -0.1090 0.2555 -0.1636 0.2953 -0.3377 0.5324 182. (0.00040) RY*( 6) C 10 s( 0.16%)p 3.55( 0.57%)d99.99( 99.26%) -0.0000 -0.0010 0.0397 0.0003 -0.0062 0.0082 -0.0426 -0.0071 0.0196 0.0002 -0.0073 0.0247 0.0236 -0.0016 0.0121 -0.0311 0.0330 0.6615 0.5585 0.3616 0.3274 -0.0606 0.0247 -0.0196 0.0189 0.0104 0.0065 183. (0.00020) RY*( 7) C 10 s( 52.78%)p 0.22( 11.40%)d 0.68( 35.82%) -0.0000 -0.0021 0.4606 0.5611 -0.0289 -0.0002 0.0102 -0.0026 -0.0073 0.0050 -0.1004 0.0001 -0.1110 -0.0134 0.1250 -0.0670 0.2667 -0.0526 -0.0199 -0.0179 -0.0216 -0.3271 0.4183 -0.0920 -0.0727 0.1440 -0.1944 184. (0.00011) RY*( 8) C 10 s( 17.64%)p 0.25( 4.35%)d 4.42( 78.01%) 0.0000 -0.0227 -0.1877 0.3749 0.0074 0.0002 0.0037 0.0102 -0.0037 -0.0135 0.0624 0.0928 0.0592 0.0264 -0.0609 -0.1269 -0.0820 0.0154 0.0131 -0.0010 0.0121 0.5583 0.0672 -0.6582 0.1495 -0.0037 -0.0879 185. (0.00006) RY*( 9) C 10 s( 26.66%)p 2.06( 54.89%)d 0.69( 18.45%) 186. (0.00007) RY*(10) C 10 s( 8.14%)p 6.78( 55.19%)d 4.50( 36.66%) 187. (0.00004) RY*(11) C 10 s( 1.96%)p20.27( 39.76%)d29.71( 58.28%) 188. (0.00002) RY*(12) C 10 s( 7.45%)p 4.97( 37.03%)d 7.45( 55.52%) 189. (0.00002) RY*(13) C 10 s( 3.62%)p11.83( 42.79%)d14.82( 53.59%) 190. (0.00000) RY*(14) C 10 s( 97.04%)p 0.02( 1.52%)d 0.01( 1.45%) 191. (0.00000) RY*(15) C 10 s( 0.11%)p99.99( 11.62%)d99.99( 88.26%) 192. (0.00000) RY*(16) C 10 s( 0.04%)p36.37( 1.54%)d99.99( 98.42%) 193. (0.00000) RY*(17) C 10 s( 0.00%)p 1.00( 80.11%)d 0.25( 19.88%) 194. (0.00000) RY*(18) C 10 s( 16.00%)p 4.32( 69.13%)d 0.93( 14.87%) 195. (0.00000) RY*(19) C 10 s( 0.01%)p 1.00( 92.00%)d 0.09( 8.00%) 196. (0.00000) RY*(20) C 10 s( 4.50%)p 1.87( 8.40%)d19.38( 87.11%) 197. (0.00000) RY*(21) C 10 s( 1.59%)p26.82( 42.77%)d34.88( 55.63%) 198. (0.00001) RY*(22) C 10 s( 3.13%)p10.20( 31.90%)d20.77( 64.97%) 199. (0.00644) RY*( 1) C 11 s( 0.04%)p99.99( 90.85%)d99.99( 9.12%) -0.0000 0.0184 0.0031 -0.0043 -0.0053 -0.0012 0.0255 0.0075 -0.0026 -0.0120 0.6117 0.0263 -0.0126 -0.0272 0.7228 -0.0926 0.0291 0.0016 0.0010 -0.0090 0.0033 -0.0869 0.2596 -0.0310 0.0671 -0.0024 0.1031 200. (0.00228) RY*( 2) C 11 s( 0.88%)p99.99( 98.17%)d 1.09( 0.96%) -0.0000 -0.0133 0.0878 0.0018 0.0296 -0.0034 0.0927 0.0083 0.0040 0.0323 0.7465 -0.1196 -0.1403 -0.0173 -0.6074 0.1002 0.0377 -0.0004 0.0114 -0.0118 0.0093 0.0132 -0.0592 0.0429 0.0234 0.0014 0.0559 201. (0.00119) RY*( 3) C 11 s( 2.57%)p31.42( 80.64%)d 6.54( 16.79%) 0.0000 0.0017 0.1551 -0.0379 0.0126 -0.0103 0.8471 0.2499 0.0607 -0.0113 -0.0671 -0.0916 0.0559 0.0006 0.0797 -0.0120 0.0048 0.1641 -0.1644 0.2886 -0.0421 0.0801 -0.0925 0.0589 -0.0138 0.0991 -0.0212 202. (0.00100) RY*( 4) C 11 s( 43.66%)p 0.11( 4.96%)d 1.18( 51.38%) 0.0000 0.0040 0.6544 0.0816 0.0407 -0.0013 0.0335 -0.0251 -0.0018 -0.0101 -0.1209 0.0649 0.1004 -0.0034 -0.1203 -0.0358 0.0555 -0.0247 0.0122 -0.0082 0.0141 -0.5415 0.3193 -0.1102 0.0319 -0.2788 0.1634 203. (0.00052) RY*( 5) C 11 s( 11.75%)p 3.95( 46.38%)d 3.56( 41.87%) 0.0000 0.0044 0.3370 0.0614 -0.0142 -0.0012 -0.1312 -0.0228 -0.0053 -0.0176 0.0063 -0.5155 0.3327 -0.0042 0.1633 0.1713 -0.1150 0.0676 0.0592 -0.1676 0.0056 0.2741 -0.4081 -0.0422 0.1504 -0.0967 0.3272 204. (0.00039) RY*( 6) C 11 s( 0.76%)p 9.59( 7.25%)d99.99( 91.99%) 0.0000 0.0028 0.0823 0.0280 0.0003 0.0094 -0.1619 0.0803 -0.1311 -0.0040 0.0144 -0.1287 0.0152 -0.0019 0.0172 -0.0581 0.0433 -0.6494 -0.5264 0.3967 0.2339 0.0400 -0.0517 0.0459 -0.0137 0.0450 0.0229 205. (0.00031) RY*( 7) C 11 s( 21.86%)p 1.27( 27.86%)d 2.30( 50.28%) 0.0000 0.0081 0.3745 -0.2796 0.0088 -0.0009 -0.1504 0.0404 -0.0060 -0.0215 -0.0455 -0.2494 -0.1467 -0.0055 0.0438 -0.2074 0.3509 0.0806 0.0306 -0.1983 0.0215 0.0302 0.0703 0.3652 -0.1460 0.4938 -0.2262 206. (0.00018) RY*( 8) C 11 s( 17.24%)p 2.80( 48.33%)d 2.00( 34.44%) -0.0000 0.0093 0.3188 -0.2519 0.0847 -0.0024 0.0506 -0.0233 -0.0125 0.0019 0.0720 0.5604 0.1515 -0.0194 -0.0102 -0.1166 -0.3518 -0.1374 0.0025 -0.1977 0.1417 0.4220 -0.0187 0.2534 -0.0723 -0.1350 -0.0159 207. (0.00013) RY*( 9) C 11 s( 44.71%)p 0.51( 22.60%)d 0.73( 32.69%) 0.0000 -0.0120 0.2098 0.6329 -0.0486 -0.0032 0.0676 0.0192 -0.0200 -0.0056 0.0385 0.3200 -0.0617 0.0067 0.1009 0.3019 0.1074 -0.1328 0.0577 -0.1995 0.1226 -0.0281 -0.2561 -0.1093 -0.0100 0.3654 -0.1980 208. (0.00007) RY*(10) C 11 s( 12.05%)p 1.92( 23.14%)d 5.38( 64.81%) 209. (0.00005) RY*(11) C 11 s( 1.83%)p23.41( 42.74%)d30.37( 55.44%) 210. (0.00004) RY*(12) C 11 s( 4.56%)p 6.82( 31.09%)d14.11( 64.35%) 211. (0.00004) RY*(13) C 11 s( 20.74%)p 2.38( 49.31%)d 1.44( 29.95%) 212. (0.00001) RY*(14) C 11 s( 5.57%)p 6.31( 35.17%)d10.64( 59.26%) 213. (0.00000) RY*(15) C 11 s( 7.07%)p 4.80( 33.94%)d 8.34( 58.99%) 214. (0.00000) RY*(16) C 11 s( 1.56%)p 3.57( 5.57%)d59.51( 92.87%) 215. (0.00000) RY*(17) C 11 s( 0.00%)p 1.00( 97.23%)d 0.03( 2.77%) 216. (0.00001) RY*(18) C 11 s( 6.67%)p 5.64( 37.60%)d 8.36( 55.73%) 217. (0.00000) RY*(19) C 11 s( 3.38%)p13.93( 47.08%)d14.66( 49.54%) 218. (0.00000) RY*(20) C 11 s( 4.60%)p 4.28( 19.71%)d16.45( 75.69%) 219. (0.00000) RY*(21) C 11 s( 88.40%)p 0.12( 10.62%)d 0.01( 0.99%) 220. (0.00000) RY*(22) C 11 s( 0.26%)p99.99( 39.94%)d99.99( 59.81%) 221. (0.00079) RY*( 1) H 12 s( 99.69%)p 0.00( 0.31%) -0.0013 0.9985 0.0030 -0.0493 0.0251 -0.0021 222. (0.00020) RY*( 2) H 12 s( 4.94%)p19.23( 95.06%) 0.0018 -0.0496 0.2167 -0.9713 0.0467 0.0711 223. (0.00015) RY*( 3) H 12 s( 78.67%)p 0.27( 21.33%) 0.0075 0.0052 0.8869 0.2323 0.1776 0.3575 224. (0.00005) RY*( 4) H 12 s( 4.09%)p23.44( 95.91%) 225. (0.00005) RY*( 5) H 12 s( 12.65%)p 6.91( 87.35%) 226. (0.00060) RY*( 1) H 13 s( 99.04%)p 0.01( 0.96%) 0.0025 0.9952 0.0053 -0.0012 -0.0737 0.0645 227. (0.00020) RY*( 2) H 13 s( 0.16%)p99.99( 99.84%) 0.0002 -0.0015 0.0397 -0.9992 0.0004 0.0025 228. (0.00016) RY*( 3) H 13 s( 91.73%)p 0.09( 8.27%) 0.0048 -0.0288 0.9573 0.0387 -0.0828 0.2727 229. (0.00005) RY*( 4) H 13 s( 1.18%)p83.56( 98.82%) 230. (0.00004) RY*( 5) H 13 s( 7.93%)p11.61( 92.07%) 231. (0.00047) RY*( 1) H 14 s( 97.78%)p 0.02( 2.22%) 0.0034 0.9888 0.0127 0.0017 -0.1489 0.0000 232. (0.00021) RY*( 2) H 14 s( 0.06%)p99.99( 99.94%) 0.0001 -0.0038 0.0240 0.9996 -0.0122 0.0000 233. (0.00016) RY*( 3) H 14 s( 94.86%)p 0.05( 5.14%) 0.0037 -0.0464 0.9728 -0.0263 -0.2253 0.0000 234. (0.00005) RY*( 4) H 14 s( 0.00%)p 1.00(100.00%) 235. (0.00003) RY*( 5) H 14 s( 7.34%)p12.61( 92.66%) 236. (0.00060) RY*( 1) H 15 s( 99.04%)p 0.01( 0.96%) 0.0025 0.9952 0.0053 -0.0012 -0.0737 -0.0645 237. (0.00020) RY*( 2) H 15 s( 0.16%)p99.99( 99.84%) 0.0002 -0.0015 0.0397 -0.9992 0.0004 -0.0025 238. (0.00016) RY*( 3) H 15 s( 91.73%)p 0.09( 8.27%) 0.0048 -0.0288 0.9573 0.0387 -0.0828 -0.2727 239. (0.00005) RY*( 4) H 15 s( 1.18%)p83.56( 98.82%) 240. (0.00004) RY*( 5) H 15 s( 7.93%)p11.61( 92.07%) 241. (0.00079) RY*( 1) H 16 s( 99.69%)p 0.00( 0.31%) -0.0013 0.9985 0.0030 -0.0493 0.0251 0.0021 242. (0.00020) RY*( 2) H 16 s( 4.94%)p19.23( 95.06%) 0.0018 -0.0496 0.2167 -0.9713 0.0467 -0.0711 243. (0.00015) RY*( 3) H 16 s( 78.67%)p 0.27( 21.33%) 0.0075 0.0052 0.8869 0.2323 0.1776 -0.3575 244. (0.00005) RY*( 4) H 16 s( 4.09%)p23.44( 95.91%) 245. (0.00005) RY*( 5) H 16 s( 12.65%)p 6.91( 87.35%) 246. (0.00123) RY*( 1) H 17 s( 97.87%)p 0.02( 2.13%) -0.0039 0.9893 0.0027 0.1270 -0.0684 0.0219 247. (0.00013) RY*( 2) H 17 s( 52.96%)p 0.89( 47.04%) -0.0013 -0.0739 0.7240 0.4497 -0.3322 -0.3972 248. (0.00013) RY*( 3) H 17 s( 0.58%)p99.99( 99.42%) 0.0007 0.0186 0.0740 -0.5940 -0.7916 0.1211 249. (0.00007) RY*( 4) H 17 s( 47.41%)p 1.11( 52.59%) 250. (0.00004) RY*( 5) H 17 s( 1.21%)p81.68( 98.79%) 251. (0.00123) RY*( 1) H 18 s( 97.87%)p 0.02( 2.13%) -0.0039 0.9893 0.0027 0.1270 -0.0684 -0.0219 252. (0.00013) RY*( 2) H 18 s( 52.96%)p 0.89( 47.04%) -0.0013 -0.0739 0.7240 0.4497 -0.3322 0.3972 253. (0.00013) RY*( 3) H 18 s( 0.58%)p99.99( 99.42%) 0.0007 0.0186 0.0740 -0.5940 -0.7916 -0.1211 254. (0.00007) RY*( 4) H 18 s( 47.41%)p 1.11( 52.59%) 255. (0.00004) RY*( 5) H 18 s( 1.21%)p81.68( 98.79%) 256. (0.01034) BD*( 1) C 1 - C 2 ( 49.02%) 0.7001* C 1 s( 27.51%)p 2.63( 72.42%)d 0.00( 0.08%) -0.0001 -0.5240 -0.0225 -0.0011 0.0002 -0.7902 0.0066 0.0089 -0.0007 -0.3142 0.0292 0.0021 0.0027 0.0000 0.0000 -0.0000 -0.0000 -0.0116 -0.0018 0.0000 0.0000 -0.0000 0.0000 -0.0200 0.0012 0.0144 -0.0028 ( 50.98%) -0.7140* C 2 s( 29.46%)p 2.39( 70.46%)d 0.00( 0.08%) -0.0004 -0.5423 -0.0220 -0.0038 0.0000 0.7819 -0.0129 -0.0144 -0.0009 0.3045 0.0055 -0.0076 -0.0029 0.0000 -0.0000 -0.0000 -0.0000 -0.0159 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0169 0.0011 0.0149 -0.0017 257. (0.02286) BD*( 1) C 1 - C 6 ( 50.61%) 0.7114* C 1 s( 29.14%)p 2.43( 70.75%)d 0.00( 0.11%) 0.0003 0.5397 0.0119 -0.0015 0.0002 -0.0232 0.0150 -0.0018 0.0009 -0.8406 0.0050 0.0116 0.0033 0.0000 -0.0000 0.0000 0.0000 -0.0007 0.0007 -0.0000 -0.0000 0.0000 -0.0000 -0.0279 0.0013 -0.0170 0.0035 ( 49.39%) -0.7028* C 6 s( 31.58%)p 2.17( 68.38%)d 0.00( 0.04%) -0.0000 0.5619 0.0083 -0.0022 -0.0010 0.0085 0.0112 0.0028 -0.0019 0.8267 0.0124 0.0093 -0.0035 -0.0000 0.0000 -0.0000 0.0000 0.0030 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0112 -0.0115 0.0036 -0.0101 258. (0.01424) BD*( 1) C 1 - H 17 ( 39.98%) 0.6323* C 1 s( 21.70%)p 3.60( 78.21%)d 0.00( 0.09%) -0.0001 0.4656 -0.0161 0.0003 0.0000 -0.4315 0.0016 -0.0036 -0.0014 0.3104 -0.0051 0.0056 0.0020 -0.7065 -0.0188 -0.0046 -0.0011 -0.0072 -0.0025 0.0203 0.0011 -0.0088 -0.0032 0.0013 0.0032 0.0175 -0.0006 ( 60.02%) -0.7747* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0019 0.0002 0.0108 -0.0052 0.0133 259. (0.01424) BD*( 1) C 1 - H 18 ( 39.98%) 0.6323* C 1 s( 21.70%)p 3.60( 78.21%)d 0.00( 0.09%) -0.0001 0.4656 -0.0161 0.0003 0.0000 -0.4315 0.0016 -0.0036 -0.0014 0.3104 -0.0051 0.0056 0.0020 0.7065 0.0188 0.0046 0.0011 -0.0072 -0.0025 -0.0203 -0.0011 0.0088 0.0032 0.0013 0.0032 0.0175 -0.0006 ( 60.02%) -0.7747* H 18 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0019 0.0002 0.0108 -0.0052 -0.0133 260. (0.00613) BD*( 1) C 2 - H 3 ( 40.15%) 0.6337* C 2 s( 23.31%)p 3.29( 76.60%)d 0.00( 0.09%) 0.0001 -0.4828 0.0047 -0.0011 -0.0001 0.0064 0.0118 -0.0026 0.0004 -0.8751 -0.0053 -0.0068 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0027 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0251 0.0019 0.0166 -0.0018 ( 59.85%) -0.7736* H 3 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 0.0015 0.0162 -0.0000 261. (0.00821) BD*( 1) C 2 - H 4 ( 40.10%) 0.6332* C 2 s( 23.63%)p 3.23( 76.28%)d 0.00( 0.09%) -0.0000 -0.4860 0.0079 0.0018 0.0000 -0.4395 0.0108 -0.0018 -0.0005 0.2647 0.0094 -0.0010 -0.0007 -0.7066 -0.0066 -0.0025 -0.0013 0.0064 0.0020 -0.0205 -0.0011 0.0152 -0.0014 -0.0028 -0.0005 -0.0152 -0.0003 ( 59.90%) -0.7740* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 0.0092 -0.0045 0.0123 262. (0.00821) BD*( 1) C 2 - H 5 ( 40.10%) 0.6332* C 2 s( 23.63%)p 3.23( 76.28%)d 0.00( 0.09%) -0.0000 -0.4860 0.0079 0.0018 0.0000 -0.4395 0.0108 -0.0018 -0.0005 0.2647 0.0094 -0.0010 -0.0007 0.7066 0.0066 0.0025 0.0013 0.0064 0.0020 0.0205 0.0011 -0.0152 0.0014 -0.0028 -0.0005 -0.0152 -0.0003 ( 59.90%) -0.7740* H 5 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 0.0092 -0.0045 -0.0123 263. (0.02462) BD*( 1) C 6 - C 7 ( 49.47%) 0.7034* C 6 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) -0.0000 -0.5845 0.0054 -0.0008 -0.0005 -0.0026 -0.0015 -0.0003 -0.0005 0.3972 0.0128 0.0024 0.0000 0.7066 -0.0176 0.0059 0.0004 -0.0002 0.0004 0.0017 -0.0001 -0.0088 -0.0160 0.0133 0.0015 -0.0086 -0.0110 ( 50.53%) -0.7108* C 7 s( 36.13%)p 1.76( 63.76%)d 0.00( 0.11%) -0.0001 -0.6011 0.0039 -0.0017 -0.0013 -0.0045 -0.0019 -0.0003 -0.0002 -0.4270 0.0300 0.0044 0.0018 -0.6739 -0.0051 0.0129 -0.0028 -0.0005 0.0002 -0.0000 -0.0001 -0.0124 -0.0106 0.0159 -0.0042 -0.0238 -0.0012 264. (0.02463) BD*( 1) C 6 - C 11 ( 49.47%) 0.7034* C 6 s( 34.17%)p 1.92( 65.76%)d 0.00( 0.07%) -0.0000 -0.5845 0.0054 -0.0008 -0.0005 -0.0024 -0.0015 -0.0003 -0.0005 0.3972 0.0128 0.0024 0.0000 -0.7066 0.0176 -0.0059 -0.0004 -0.0002 0.0004 -0.0017 0.0000 0.0088 0.0160 0.0133 0.0015 -0.0086 -0.0110 ( 50.53%) -0.7108* C 11 s( 36.13%)p 1.76( 63.76%)d 0.00( 0.11%) -0.0001 -0.6011 0.0039 -0.0017 -0.0013 -0.0055 -0.0020 -0.0003 -0.0002 -0.4270 0.0300 0.0044 0.0018 0.6739 0.0051 -0.0129 0.0028 -0.0005 0.0003 0.0000 0.0001 0.0124 0.0106 0.0159 -0.0042 -0.0238 -0.0012 265. (0.34338) BD*( 2) C 6 - C 11 ( 51.01%) 0.7142* C 6 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 -0.0077 0.0025 0.0001 0.0000 0.9996 0.0093 -0.0155 0.0044 -0.0051 0.0041 -0.0023 -0.0010 0.0002 -0.0005 0.0002 -0.0001 -0.0107 -0.0103 0.0019 0.0082 0.0003 -0.0000 -0.0020 -0.0001 -0.0024 -0.0004 ( 48.99%) -0.6999* C 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0026 0.0003 -0.0010 0.0000 0.9996 0.0135 0.0159 0.0034 -0.0014 0.0017 -0.0008 -0.0000 0.0049 -0.0007 0.0014 -0.0003 -0.0004 0.0006 -0.0172 -0.0041 -0.0010 0.0007 -0.0008 0.0008 -0.0011 0.0005 266. (0.01563) BD*( 1) C 7 - C 8 ( 49.80%) 0.7057* C 7 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0000 -0.5980 0.0177 0.0005 -0.0002 -0.0002 0.0008 0.0005 0.0000 0.7988 -0.0182 -0.0094 0.0007 0.0274 -0.0405 0.0059 -0.0013 0.0001 -0.0000 -0.0002 0.0002 0.0056 -0.0017 0.0303 0.0020 0.0016 0.0113 ( 50.20%) -0.7085* C 8 s( 35.87%)p 1.78( 64.01%)d 0.00( 0.12%) -0.0000 -0.5988 0.0116 0.0013 -0.0002 -0.0005 -0.0004 0.0000 -0.0001 -0.7983 0.0180 -0.0124 -0.0016 0.0246 -0.0417 -0.0049 -0.0017 -0.0002 0.0002 0.0000 0.0000 -0.0053 0.0015 0.0314 0.0013 0.0018 0.0115 267. (0.33356) BD*( 2) C 7 - C 8 ( 49.53%) 0.7038* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0011 -0.0014 0.0006 -0.0002 -0.9996 -0.0151 -0.0182 -0.0017 0.0004 -0.0013 0.0010 0.0000 0.0055 -0.0007 0.0003 -0.0001 0.0096 0.0081 -0.0099 -0.0006 -0.0008 0.0005 0.0003 -0.0003 0.0005 -0.0002 ( 50.47%) -0.7104* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0004 -0.0002 0.0003 0.0002 -0.9996 -0.0174 0.0166 -0.0017 0.0010 -0.0000 -0.0002 -0.0001 0.0048 0.0005 -0.0003 0.0003 -0.0122 -0.0066 -0.0088 -0.0015 -0.0003 0.0002 -0.0000 -0.0001 0.0000 0.0000 268. (0.01509) BD*( 1) C 7 - H 16 ( 39.86%) 0.6313* C 7 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) -0.0004 0.5283 0.0176 -0.0012 -0.0014 -0.0034 0.0006 -0.0002 0.0001 0.4204 0.0121 -0.0010 -0.0021 -0.7370 -0.0075 -0.0006 0.0019 0.0002 -0.0003 0.0006 -0.0002 -0.0119 -0.0103 -0.0050 0.0003 0.0097 0.0074 ( 60.14%) -0.7755* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 0.0002 -0.0104 0.0180 269. (0.01639) BD*( 1) C 8 - C 9 ( 49.94%) 0.7067* C 8 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) -0.0001 -0.5983 0.0125 -0.0003 0.0000 -0.0026 -0.0001 -0.0001 -0.0000 0.4280 -0.0452 0.0013 -0.0012 -0.6748 -0.0034 -0.0127 -0.0017 -0.0000 0.0001 -0.0001 0.0000 0.0121 0.0102 0.0158 -0.0056 -0.0241 -0.0010 ( 50.06%) -0.7075* C 9 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) -0.0000 -0.5973 0.0115 0.0002 -0.0003 -0.0011 -0.0001 0.0000 -0.0000 -0.3763 -0.0249 0.0105 -0.0019 0.7058 -0.0377 -0.0074 0.0003 0.0001 -0.0000 -0.0001 0.0000 0.0174 0.0081 0.0202 -0.0079 -0.0169 -0.0030 270. (0.01403) BD*( 1) C 8 - H 15 ( 39.76%) 0.6305* C 8 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) -0.0004 0.5305 0.0200 0.0007 -0.0002 -0.0042 -0.0001 -0.0001 -0.0000 -0.4198 -0.0076 0.0010 0.0008 -0.7357 -0.0144 0.0014 0.0016 0.0001 0.0001 0.0002 0.0000 0.0141 0.0090 -0.0010 -0.0015 0.0108 0.0069 ( 60.24%) -0.7762* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0010 0.0002 0.0101 0.0180 271. (0.01639) BD*( 1) C 9 - C 10 ( 50.06%) 0.7075* C 9 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0000 0.5973 -0.0115 -0.0002 0.0003 0.0020 0.0001 0.0000 0.0000 0.3763 0.0249 -0.0105 0.0019 0.7058 -0.0377 -0.0074 0.0003 -0.0000 0.0000 -0.0001 0.0000 0.0174 0.0081 -0.0202 0.0079 0.0169 0.0030 ( 49.94%) -0.7067* C 10 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0001 0.5983 -0.0125 0.0003 -0.0000 0.0034 0.0001 0.0001 0.0000 -0.4280 0.0452 -0.0013 0.0012 -0.6748 -0.0034 -0.0127 -0.0017 0.0000 -0.0001 -0.0001 0.0000 0.0121 0.0102 -0.0158 0.0056 0.0241 0.0010 272. (0.33897) BD*( 2) C 9 - C 10 ( 49.48%) 0.7034* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0008 -0.0001 0.0002 0.0001 -0.9995 -0.0196 -0.0162 -0.0018 0.0029 0.0001 -0.0001 0.0001 0.0007 -0.0001 0.0001 0.0001 -0.0140 -0.0040 -0.0055 -0.0049 -0.0000 0.0000 -0.0001 0.0001 0.0001 -0.0000 ( 50.52%) -0.7108* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0005 0.0002 0.0002 0.0001 -0.9996 -0.0176 0.0163 -0.0014 0.0002 0.0002 0.0004 0.0001 -0.0047 -0.0001 -0.0001 0.0000 -0.0019 0.0024 0.0147 0.0066 -0.0002 -0.0001 -0.0002 0.0001 0.0001 0.0001 273. (0.01415) BD*( 1) C 9 - H 14 ( 39.73%) 0.6303* C 9 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.04%) -0.0004 0.5334 0.0191 0.0004 -0.0006 -0.0020 -0.0000 0.0000 -0.0000 -0.8452 -0.0153 -0.0011 0.0022 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0140 -0.0089 -0.0112 -0.0064 ( 60.27%) -0.7764* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 0.0001 0.0208 0.0000 274. (0.01563) BD*( 1) C 10 - C 11 ( 50.20%) 0.7085* C 10 s( 35.87%)p 1.78( 64.01%)d 0.00( 0.12%) 0.0000 0.5988 -0.0116 -0.0013 0.0002 0.0004 0.0004 -0.0000 0.0001 0.7983 -0.0180 0.0124 0.0016 0.0246 -0.0417 -0.0049 -0.0017 0.0002 -0.0002 0.0000 0.0000 -0.0053 0.0015 -0.0314 -0.0013 -0.0018 -0.0115 ( 49.80%) -0.7057* C 11 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) -0.0000 0.5980 -0.0177 -0.0005 0.0002 0.0002 -0.0008 -0.0005 -0.0000 -0.7988 0.0182 0.0094 -0.0007 0.0274 -0.0405 0.0059 -0.0013 -0.0001 0.0000 -0.0002 0.0002 0.0056 -0.0017 -0.0303 -0.0020 -0.0016 -0.0113 275. (0.01403) BD*( 1) C 10 - H 13 ( 39.76%) 0.6305* C 10 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0004 -0.5305 -0.0200 -0.0007 0.0002 0.0033 0.0001 0.0001 0.0000 0.4198 0.0076 -0.0010 -0.0008 -0.7357 -0.0144 0.0014 0.0016 -0.0001 -0.0001 0.0002 0.0000 0.0141 0.0090 0.0010 0.0015 -0.0108 -0.0069 ( 60.24%) -0.7762* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0010 -0.0002 -0.0101 0.0180 276. (0.01509) BD*( 1) C 11 - H 12 ( 39.86%) 0.6313* C 11 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) 0.0004 -0.5283 -0.0176 0.0013 0.0014 0.0017 -0.0007 0.0002 -0.0001 -0.4204 -0.0121 0.0010 0.0021 -0.7370 -0.0075 -0.0006 0.0019 -0.0002 0.0003 0.0006 -0.0002 -0.0119 -0.0104 0.0050 -0.0003 -0.0097 -0.0074 ( 60.14%) -0.7755* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 -0.0002 0.0104 0.0180 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 21.5 90.0 19.9 1.6 -- -- -- 6. BD ( 1) C 2 - H 4 36.2 328.9 35.4 327.7 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 143.8 328.9 144.6 327.7 1.0 -- -- -- 10. BD ( 2) C 6 - C 11 30.9 269.8 90.0 179.8 90.0 90.3 180.0 89.8 11. BD ( 1) C 7 - C 8 90.1 270.0 -- -- -- 88.3 89.9 1.6 12. BD ( 2) C 7 - C 8 90.1 270.0 90.3 0.0 90.0 90.3 0.0 90.0 14. BD ( 1) C 8 - C 9 30.3 270.1 28.9 270.4 1.4 -- -- -- 16. BD ( 1) C 9 - C 10 30.3 90.1 -- -- -- 151.1 270.5 1.4 17. BD ( 2) C 9 - C 10 30.3 90.1 90.0 179.8 89.8 90.3 179.9 89.8 19. BD ( 1) C 10 - C 11 90.1 90.0 91.7 89.9 1.6 -- -- -- 265. BD*( 2) C 6 - C 11 30.9 269.8 90.0 179.8 90.0 90.3 180.0 89.8 267. BD*( 2) C 7 - C 8 90.1 270.0 90.3 0.0 90.0 90.3 0.0 90.0 272. BD*( 2) C 9 - C 10 30.3 90.1 90.0 179.8 89.8 90.3 179.9 89.8 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 / 90. RY*( 2) C 6 1.60 1.40 0.042 1. BD ( 1) C 1 - C 2 /257. BD*( 1) C 1 - C 6 1.09 1.02 0.030 1. BD ( 1) C 1 - C 2 /263. BD*( 1) C 6 - C 7 0.59 1.18 0.023 1. BD ( 1) C 1 - C 2 /264. BD*( 1) C 6 - C 11 0.59 1.18 0.023 1. BD ( 1) C 1 - C 2 /265. BD*( 2) C 6 - C 11 2.75 0.64 0.041 2. BD ( 1) C 1 - C 6 / 52. RY*( 1) C 2 0.89 1.42 0.032 2. BD ( 1) C 1 - C 6 /111. RY*( 1) C 7 1.56 1.94 0.049 2. BD ( 1) C 1 - C 6 /199. RY*( 1) C 11 1.56 1.94 0.049 2. BD ( 1) C 1 - C 6 /256. BD*( 1) C 1 - C 2 0.83 0.99 0.026 2. BD ( 1) C 1 - C 6 /260. BD*( 1) C 2 - H 3 1.30 1.02 0.033 2. BD ( 1) C 1 - C 6 /263. BD*( 1) C 6 - C 7 2.03 1.19 0.044 2. BD ( 1) C 1 - C 6 /264. BD*( 1) C 6 - C 11 2.03 1.19 0.044 2. BD ( 1) C 1 - C 6 /266. BD*( 1) C 7 - C 8 2.48 1.20 0.049 2. BD ( 1) C 1 - C 6 /274. BD*( 1) C 10 - C 11 2.48 1.20 0.049 3. BD ( 1) C 1 - H 17 /261. BD*( 1) C 2 - H 4 2.70 0.89 0.044 3. BD ( 1) C 1 - H 17 /264. BD*( 1) C 6 - C 11 3.74 1.06 0.056 3. BD ( 1) C 1 - H 17 /265. BD*( 2) C 6 - C 11 1.16 0.53 0.024 4. BD ( 1) C 1 - H 18 /262. BD*( 1) C 2 - H 5 2.70 0.89 0.044 4. BD ( 1) C 1 - H 18 /263. BD*( 1) C 6 - C 7 3.74 1.06 0.056 4. BD ( 1) C 1 - H 18 /265. BD*( 2) C 6 - C 11 0.90 0.53 0.021 5. BD ( 1) C 2 - H 3 / 32. RY*( 3) C 1 0.54 1.72 0.027 5. BD ( 1) C 2 - H 3 /257. BD*( 1) C 1 - C 6 2.84 0.92 0.046 6. BD ( 1) C 2 - H 4 / 30. RY*( 1) C 1 0.56 1.30 0.024 6. BD ( 1) C 2 - H 4 /258. BD*( 1) C 1 - H 17 2.52 0.89 0.042 7. BD ( 1) C 2 - H 5 / 30. RY*( 1) C 1 0.56 1.30 0.024 7. BD ( 1) C 2 - H 5 /259. BD*( 1) C 1 - H 18 2.52 0.89 0.042 8. BD ( 1) C 6 - C 7 / 30. RY*( 1) C 1 1.25 1.49 0.039 8. BD ( 1) C 6 - C 7 /133. RY*( 1) C 8 1.47 1.94 0.048 8. BD ( 1) C 6 - C 7 /134. RY*( 2) C 8 1.35 2.03 0.047 8. BD ( 1) C 6 - C 7 /199. RY*( 1) C 11 1.27 2.01 0.045 8. BD ( 1) C 6 - C 7 /257. BD*( 1) C 1 - C 6 1.85 1.11 0.041 8. BD ( 1) C 6 - C 7 /259. BD*( 1) C 1 - H 18 0.64 1.08 0.023 8. BD ( 1) C 6 - C 7 /264. BD*( 1) C 6 - C 11 3.31 1.26 0.058 8. BD ( 1) C 6 - C 7 /266. BD*( 1) C 7 - C 8 3.22 1.27 0.057 8. BD ( 1) C 6 - C 7 /268. BD*( 1) C 7 - H 16 1.06 1.12 0.031 8. BD ( 1) C 6 - C 7 /270. BD*( 1) C 8 - H 15 2.21 1.13 0.045 8. BD ( 1) C 6 - C 7 /276. BD*( 1) C 11 - H 12 2.67 1.12 0.049 9. BD ( 1) C 6 - C 11 / 30. RY*( 1) C 1 1.25 1.49 0.039 9. BD ( 1) C 6 - C 11 /111. RY*( 1) C 7 1.27 2.01 0.045 9. BD ( 1) C 6 - C 11 /177. RY*( 1) C 10 1.47 1.94 0.048 9. BD ( 1) C 6 - C 11 /178. RY*( 2) C 10 1.35 2.03 0.047 9. BD ( 1) C 6 - C 11 /257. BD*( 1) C 1 - C 6 1.85 1.11 0.041 9. BD ( 1) C 6 - C 11 /258. BD*( 1) C 1 - H 17 0.63 1.08 0.023 9. BD ( 1) C 6 - C 11 /263. BD*( 1) C 6 - C 7 3.31 1.26 0.058 9. BD ( 1) C 6 - C 11 /268. BD*( 1) C 7 - H 16 2.67 1.12 0.049 9. BD ( 1) C 6 - C 11 /274. BD*( 1) C 10 - C 11 3.22 1.27 0.057 9. BD ( 1) C 6 - C 11 /275. BD*( 1) C 10 - H 13 2.21 1.13 0.045 9. BD ( 1) C 6 - C 11 /276. BD*( 1) C 11 - H 12 1.06 1.12 0.031 10. BD ( 2) C 6 - C 11 /113. RY*( 3) C 7 1.28 0.74 0.030 10. BD ( 2) C 6 - C 11 /179. RY*( 3) C 10 1.17 0.69 0.028 10. BD ( 2) C 6 - C 11 /256. BD*( 1) C 1 - C 2 2.83 0.62 0.041 10. BD ( 2) C 6 - C 11 /258. BD*( 1) C 1 - H 17 1.07 0.64 0.026 10. BD ( 2) C 6 - C 11 /259. BD*( 1) C 1 - H 18 0.56 0.64 0.019 10. BD ( 2) C 6 - C 11 /267. BD*( 2) C 7 - C 8 19.66 0.28 0.066 10. BD ( 2) C 6 - C 11 /272. BD*( 2) C 9 - C 10 21.80 0.28 0.070 11. BD ( 1) C 7 - C 8 / 89. RY*( 1) C 6 1.39 1.96 0.047 11. BD ( 1) C 7 - C 8 / 91. RY*( 3) C 6 1.33 1.85 0.045 11. BD ( 1) C 7 - C 8 /155. RY*( 1) C 9 1.21 1.98 0.044 11. BD ( 1) C 7 - C 8 /156. RY*( 2) C 9 1.33 2.05 0.047 11. BD ( 1) C 7 - C 8 /257. BD*( 1) C 1 - C 6 3.58 1.12 0.056 11. BD ( 1) C 7 - C 8 /263. BD*( 1) C 6 - C 7 3.51 1.27 0.060 11. BD ( 1) C 7 - C 8 /268. BD*( 1) C 7 - H 16 1.01 1.13 0.030 11. BD ( 1) C 7 - C 8 /269. BD*( 1) C 8 - C 9 2.78 1.27 0.053 11. BD ( 1) C 7 - C 8 /270. BD*( 1) C 8 - H 15 0.98 1.13 0.030 11. BD ( 1) C 7 - C 8 /273. BD*( 1) C 9 - H 14 2.50 1.13 0.048 12. BD ( 2) C 7 - C 8 /157. RY*( 3) C 9 1.14 0.69 0.027 12. BD ( 2) C 7 - C 8 /265. BD*( 2) C 6 - C 11 21.39 0.29 0.070 12. BD ( 2) C 7 - C 8 /272. BD*( 2) C 9 - C 10 19.79 0.28 0.067 13. BD ( 1) C 7 - H 16 / 89. RY*( 1) C 6 1.82 1.78 0.051 13. BD ( 1) C 7 - H 16 / 93. RY*( 5) C 6 0.61 2.97 0.038 13. BD ( 1) C 7 - H 16 /133. RY*( 1) C 8 1.32 1.76 0.043 13. BD ( 1) C 7 - H 16 /263. BD*( 1) C 6 - C 7 0.84 1.09 0.027 13. BD ( 1) C 7 - H 16 /264. BD*( 1) C 6 - C 11 4.62 1.09 0.063 13. BD ( 1) C 7 - H 16 /266. BD*( 1) C 7 - C 8 0.63 1.09 0.023 13. BD ( 1) C 7 - H 16 /269. BD*( 1) C 8 - C 9 3.78 1.09 0.057 14. BD ( 1) C 8 - C 9 /111. RY*( 1) C 7 0.97 2.02 0.040 14. BD ( 1) C 8 - C 9 /112. RY*( 2) C 7 1.74 1.82 0.051 14. BD ( 1) C 8 - C 9 /177. RY*( 1) C 10 1.26 1.95 0.044 14. BD ( 1) C 8 - C 9 /178. RY*( 2) C 10 1.32 2.03 0.046 14. BD ( 1) C 8 - C 9 /266. BD*( 1) C 7 - C 8 2.83 1.27 0.054 14. BD ( 1) C 8 - C 9 /268. BD*( 1) C 7 - H 16 2.58 1.13 0.048 14. BD ( 1) C 8 - C 9 /270. BD*( 1) C 8 - H 15 0.98 1.13 0.030 14. BD ( 1) C 8 - C 9 /271. BD*( 1) C 9 - C 10 2.79 1.27 0.053 14. BD ( 1) C 8 - C 9 /273. BD*( 1) C 9 - H 14 0.99 1.13 0.030 14. BD ( 1) C 8 - C 9 /275. BD*( 1) C 10 - H 13 2.56 1.13 0.048 15. BD ( 1) C 8 - H 15 /111. RY*( 1) C 7 1.56 1.84 0.048 15. BD ( 1) C 8 - H 15 /115. RY*( 5) C 7 0.56 2.05 0.030 15. BD ( 1) C 8 - H 15 /155. RY*( 1) C 9 1.48 1.80 0.046 15. BD ( 1) C 8 - H 15 /263. BD*( 1) C 6 - C 7 3.87 1.09 0.058 15. BD ( 1) C 8 - H 15 /266. BD*( 1) C 7 - C 8 0.58 1.09 0.023 15. BD ( 1) C 8 - H 15 /269. BD*( 1) C 8 - C 9 0.57 1.09 0.022 15. BD ( 1) C 8 - H 15 /271. BD*( 1) C 9 - C 10 3.76 1.09 0.057 16. BD ( 1) C 9 - C 10 /133. RY*( 1) C 8 1.26 1.95 0.044 16. BD ( 1) C 9 - C 10 /134. RY*( 2) C 8 1.32 2.03 0.046 16. BD ( 1) C 9 - C 10 /199. RY*( 1) C 11 0.97 2.02 0.040 16. BD ( 1) C 9 - C 10 /200. RY*( 2) C 11 1.75 1.82 0.051 16. BD ( 1) C 9 - C 10 /269. BD*( 1) C 8 - C 9 2.79 1.27 0.053 16. BD ( 1) C 9 - C 10 /270. BD*( 1) C 8 - H 15 2.56 1.13 0.048 16. BD ( 1) C 9 - C 10 /273. BD*( 1) C 9 - H 14 0.99 1.13 0.030 16. BD ( 1) C 9 - C 10 /274. BD*( 1) C 10 - C 11 2.83 1.27 0.054 16. BD ( 1) C 9 - C 10 /275. BD*( 1) C 10 - H 13 0.98 1.13 0.030 16. BD ( 1) C 9 - C 10 /276. BD*( 1) C 11 - H 12 2.58 1.13 0.048 17. BD ( 2) C 9 - C 10 /135. RY*( 3) C 8 1.07 0.71 0.027 17. BD ( 2) C 9 - C 10 /201. RY*( 3) C 11 0.76 0.77 0.024 17. BD ( 2) C 9 - C 10 /265. BD*( 2) C 6 - C 11 19.23 0.29 0.067 17. BD ( 2) C 9 - C 10 /267. BD*( 2) C 7 - C 8 20.89 0.28 0.069 18. BD ( 1) C 9 - H 14 /133. RY*( 1) C 8 1.52 1.77 0.046 18. BD ( 1) C 9 - H 14 /177. RY*( 1) C 10 1.52 1.77 0.046 18. BD ( 1) C 9 - H 14 /266. BD*( 1) C 7 - C 8 3.83 1.09 0.058 18. BD ( 1) C 9 - H 14 /269. BD*( 1) C 8 - C 9 0.61 1.09 0.023 18. BD ( 1) C 9 - H 14 /271. BD*( 1) C 9 - C 10 0.61 1.09 0.023 18. BD ( 1) C 9 - H 14 /274. BD*( 1) C 10 - C 11 3.83 1.09 0.058 19. BD ( 1) C 10 - C 11 / 89. RY*( 1) C 6 1.39 1.96 0.047 19. BD ( 1) C 10 - C 11 / 91. RY*( 3) C 6 1.33 1.85 0.045 19. BD ( 1) C 10 - C 11 /155. RY*( 1) C 9 1.21 1.98 0.044 19. BD ( 1) C 10 - C 11 /156. RY*( 2) C 9 1.33 2.05 0.047 19. BD ( 1) C 10 - C 11 /257. BD*( 1) C 1 - C 6 3.58 1.12 0.056 19. BD ( 1) C 10 - C 11 /264. BD*( 1) C 6 - C 11 3.51 1.27 0.060 19. BD ( 1) C 10 - C 11 /271. BD*( 1) C 9 - C 10 2.78 1.27 0.053 19. BD ( 1) C 10 - C 11 /273. BD*( 1) C 9 - H 14 2.50 1.13 0.048 19. BD ( 1) C 10 - C 11 /275. BD*( 1) C 10 - H 13 0.98 1.13 0.030 19. BD ( 1) C 10 - C 11 /276. BD*( 1) C 11 - H 12 1.01 1.13 0.030 20. BD ( 1) C 10 - H 13 /155. RY*( 1) C 9 1.48 1.80 0.046 20. BD ( 1) C 10 - H 13 /199. RY*( 1) C 11 1.56 1.84 0.048 20. BD ( 1) C 10 - H 13 /203. RY*( 5) C 11 0.55 2.07 0.030 20. BD ( 1) C 10 - H 13 /264. BD*( 1) C 6 - C 11 3.87 1.09 0.058 20. BD ( 1) C 10 - H 13 /269. BD*( 1) C 8 - C 9 3.76 1.09 0.057 20. BD ( 1) C 10 - H 13 /271. BD*( 1) C 9 - C 10 0.57 1.09 0.022 20. BD ( 1) C 10 - H 13 /274. BD*( 1) C 10 - C 11 0.58 1.09 0.023 21. BD ( 1) C 11 - H 12 / 89. RY*( 1) C 6 1.82 1.78 0.051 21. BD ( 1) C 11 - H 12 / 93. RY*( 5) C 6 0.61 2.97 0.038 21. BD ( 1) C 11 - H 12 /177. RY*( 1) C 10 1.32 1.76 0.043 21. BD ( 1) C 11 - H 12 /263. BD*( 1) C 6 - C 7 4.62 1.09 0.063 21. BD ( 1) C 11 - H 12 /264. BD*( 1) C 6 - C 11 0.84 1.09 0.027 21. BD ( 1) C 11 - H 12 /271. BD*( 1) C 9 - C 10 3.78 1.09 0.057 21. BD ( 1) C 11 - H 12 /274. BD*( 1) C 10 - C 11 0.63 1.09 0.023 22. CR ( 1) C 1 / 55. RY*( 4) C 2 0.64 11.08 0.075 22. CR ( 1) C 1 / 89. RY*( 1) C 6 1.13 11.30 0.101 22. CR ( 1) C 1 /263. BD*( 1) C 6 - C 7 0.62 10.61 0.073 22. CR ( 1) C 1 /264. BD*( 1) C 6 - C 11 0.62 10.61 0.073 24. CR ( 1) C 6 / 36. RY*( 7) C 1 0.61 11.21 0.074 24. CR ( 1) C 6 /112. RY*( 2) C 7 1.53 11.16 0.117 24. CR ( 1) C 6 /200. RY*( 2) C 11 1.53 11.16 0.117 24. CR ( 1) C 6 /266. BD*( 1) C 7 - C 8 0.72 10.61 0.078 24. CR ( 1) C 6 /274. BD*( 1) C 10 - C 11 0.72 10.61 0.078 25. CR ( 1) C 7 / 89. RY*( 1) C 6 0.53 11.29 0.069 25. CR ( 1) C 7 / 91. RY*( 3) C 6 1.80 11.18 0.127 25. CR ( 1) C 7 /134. RY*( 2) C 8 1.60 11.36 0.120 25. CR ( 1) C 7 /257. BD*( 1) C 1 - C 6 0.82 10.45 0.083 25. CR ( 1) C 7 /264. BD*( 1) C 6 - C 11 0.81 10.60 0.083 25. CR ( 1) C 7 /269. BD*( 1) C 8 - C 9 0.73 10.60 0.079 26. CR ( 1) C 8 /112. RY*( 2) C 7 1.16 11.16 0.102 26. CR ( 1) C 8 /156. RY*( 2) C 9 1.49 11.39 0.116 26. CR ( 1) C 8 /263. BD*( 1) C 6 - C 7 0.77 10.60 0.081 26. CR ( 1) C 8 /271. BD*( 1) C 9 - C 10 0.70 10.60 0.077 27. CR ( 1) C 9 /134. RY*( 2) C 8 1.39 11.36 0.112 27. CR ( 1) C 9 /178. RY*( 2) C 10 1.39 11.36 0.112 27. CR ( 1) C 9 /266. BD*( 1) C 7 - C 8 0.73 10.60 0.079 27. CR ( 1) C 9 /274. BD*( 1) C 10 - C 11 0.73 10.60 0.079 28. CR ( 1) C 10 /156. RY*( 2) C 9 1.49 11.39 0.116 28. CR ( 1) C 10 /200. RY*( 2) C 11 1.16 11.16 0.102 28. CR ( 1) C 10 /264. BD*( 1) C 6 - C 11 0.77 10.60 0.081 28. CR ( 1) C 10 /269. BD*( 1) C 8 - C 9 0.70 10.60 0.077 29. CR ( 1) C 11 / 89. RY*( 1) C 6 0.53 11.29 0.069 29. CR ( 1) C 11 / 91. RY*( 3) C 6 1.80 11.18 0.127 29. CR ( 1) C 11 /178. RY*( 2) C 10 1.60 11.36 0.120 29. CR ( 1) C 11 /257. BD*( 1) C 1 - C 6 0.82 10.45 0.083 29. CR ( 1) C 11 /263. BD*( 1) C 6 - C 7 0.81 10.60 0.083 29. CR ( 1) C 11 /271. BD*( 1) C 9 - C 10 0.73 10.60 0.079 265. BD*( 2) C 6 - C 11 / 90. RY*( 2) C 6 0.56 0.76 0.044 265. BD*( 2) C 6 - C 11 /201. RY*( 3) C 11 2.33 0.48 0.072 265. BD*( 2) C 6 - C 11 /256. BD*( 1) C 1 - C 2 1.62 0.33 0.049 265. BD*( 2) C 6 - C 11 /259. BD*( 1) C 1 - H 18 0.65 0.35 0.032 267. BD*( 2) C 7 - C 8 /113. RY*( 3) C 7 1.77 0.46 0.062 267. BD*( 2) C 7 - C 8 /135. RY*( 3) C 8 2.43 0.43 0.070 272. BD*( 2) C 9 - C 10 /157. RY*( 3) C 9 2.62 0.41 0.071 272. BD*( 2) C 9 - C 10 /169. RY*( 15) C 9 0.63 0.38 0.033 272. BD*( 2) C 9 - C 10 /179. RY*( 3) C 10 2.42 0.41 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H10) 1. BD ( 1) C 1 - C 2 1.97955 -0.59840 265(v),90(v),257(g),264(v) 263(v) 2. BD ( 1) C 1 - C 6 1.97705 -0.61727 266(v),274(v),263(g),264(g) 111(v),199(v),260(v),52(v) 256(g) 3. BD ( 1) C 1 - H 17 1.97655 -0.48691 264(v),261(v),265(v) 4. BD ( 1) C 1 - H 18 1.97655 -0.48691 263(v),262(v),265(v) 5. BD ( 1) C 2 - H 3 1.98807 -0.49527 257(v),32(v) 6. BD ( 1) C 2 - H 4 1.98904 -0.49537 258(v),30(v) 7. BD ( 1) C 2 - H 5 1.98904 -0.49537 259(v),30(v) 8. BD ( 1) C 6 - C 7 1.97281 -0.68804 264(g),266(g),276(v),270(v) 257(g),133(v),134(v),199(v) 30(v),268(g),259(v) 9. BD ( 1) C 6 - C 11 1.97281 -0.68804 263(g),274(g),268(v),275(v) 257(g),177(v),178(v),111(v) 30(v),276(g),258(v) 10. BD ( 2) C 6 - C 11 1.64713 -0.24361 272(v),267(v),256(v),113(v) 179(v),258(v),259(v) 11. BD ( 1) C 7 - C 8 1.97798 -0.69276 257(v),263(g),269(g),273(v) 89(v),91(v),156(v),155(v) 268(g),270(g) 12. BD ( 2) C 7 - C 8 1.67085 -0.24703 265(v),272(v),157(v) 13. BD ( 1) C 7 - H 16 1.97854 -0.50945 264(v),269(v),89(v),133(v) 263(g),266(g),93(v) 14. BD ( 1) C 8 - C 9 1.97862 -0.69310 266(g),271(g),268(v),275(v) 112(v),178(v),177(v),273(g) 270(g),111(v) 15. BD ( 1) C 8 - H 15 1.97947 -0.51155 263(v),271(v),111(v),155(v) 266(g),269(g),115(v) 16. BD ( 1) C 9 - C 10 1.97862 -0.69310 274(g),269(g),276(v),270(v) 200(v),134(v),133(v),273(g) 275(g),199(v) 17. BD ( 2) C 9 - C 10 1.66692 -0.24698 267(v),265(v),135(v),201(v) 18. BD ( 1) C 9 - H 14 1.97948 -0.51187 266(v),274(v),133(v),177(v) 269(g),271(g) 19. BD ( 1) C 10 - C 11 1.97798 -0.69276 257(v),264(g),271(g),273(v) 89(v),91(v),156(v),155(v) 276(g),275(g) 20. BD ( 1) C 10 - H 13 1.97947 -0.51155 264(v),269(v),199(v),155(v) 274(g),271(g),203(v) 21. BD ( 1) C 11 - H 12 1.97853 -0.50945 263(v),271(v),89(v),177(v) 264(g),274(g),93(v) 22. CR ( 1) C 1 1.99924 -10.03079 89(v),55(v),263(v),264(v) 23. CR ( 1) C 2 1.99935 -10.02218 24. CR ( 1) C 6 1.99901 -10.03164 200(v),112(v),266(v),274(v) 36(v) 25. CR ( 1) C 7 1.99903 -10.02096 91(v),134(v),257(v),264(v) 269(v),89(v) 26. CR ( 1) C 8 1.99915 -10.02593 156(v),112(v),263(v),271(v) 27. CR ( 1) C 9 1.99915 -10.02447 178(v),134(v),266(v),274(v) 28. CR ( 1) C 10 1.99915 -10.02593 156(v),200(v),264(v),269(v) 29. CR ( 1) C 11 1.99903 -10.02096 91(v),178(v),257(v),263(v) 271(v),89(v) 30. RY*( 1) C 1 0.00569 0.80312 31. RY*( 2) C 1 0.00160 1.11065 32. RY*( 3) C 1 0.00074 1.22951 33. RY*( 4) C 1 0.00047 1.27958 34. RY*( 5) C 1 0.00037 1.97878 35. RY*( 6) C 1 0.00034 1.69704 36. RY*( 7) C 1 0.00021 1.17510 37. RY*( 8) C 1 0.00016 1.91826 38. RY*( 9) C 1 0.00015 1.50305 39. RY*( 10) C 1 0.00007 1.48554 40. RY*( 11) C 1 0.00007 2.02660 41. RY*( 12) C 1 0.00000 3.53707 42. RY*( 13) C 1 0.00000 22.81620 43. RY*( 14) C 1 0.00000 2.65977 44. RY*( 15) C 1 0.00001 1.59828 45. RY*( 16) C 1 0.00001 2.09951 46. RY*( 17) C 1 0.00000 1.17602 47. RY*( 18) C 1 0.00001 3.42792 48. RY*( 19) C 1 0.00000 0.64520 49. RY*( 20) C 1 0.00001 2.81048 50. RY*( 21) C 1 0.00000 1.94919 51. RY*( 22) C 1 0.00000 3.26679 52. RY*( 1) C 2 0.00188 0.80550 53. RY*( 2) C 2 0.00075 1.02719 54. RY*( 3) C 2 0.00047 1.32224 55. RY*( 4) C 2 0.00030 1.05215 56. RY*( 5) C 2 0.00010 0.64861 57. RY*( 6) C 2 0.00010 1.17458 58. RY*( 7) C 2 0.00009 0.49545 59. RY*( 8) C 2 0.00002 1.10567 60. RY*( 9) C 2 0.00000 3.20536 61. RY*( 10) C 2 0.00000 0.77411 62. RY*( 11) C 2 0.00000 1.87550 63. RY*( 12) C 2 0.00000 3.20813 64. RY*( 13) C 2 0.00001 1.56737 65. RY*( 14) C 2 0.00000 2.82698 66. RY*( 15) C 2 0.00000 1.46204 67. RY*( 16) C 2 0.00000 2.59189 68. RY*( 17) C 2 0.00000 3.35081 69. RY*( 18) C 2 0.00000 23.28040 70. RY*( 19) C 2 0.00001 0.69061 71. RY*( 20) C 2 0.00000 3.19228 72. RY*( 21) C 2 0.00001 1.81060 73. RY*( 22) C 2 0.00001 2.84536 74. RY*( 1) H 3 0.00083 0.72684 75. RY*( 2) H 3 0.00012 2.05881 76. RY*( 3) H 3 0.00010 1.97006 77. RY*( 4) H 3 0.00006 2.15829 78. RY*( 5) H 3 0.00002 2.74041 79. RY*( 1) H 4 0.00098 0.79172 80. RY*( 2) H 4 0.00016 2.00884 81. RY*( 3) H 4 0.00011 1.99651 82. RY*( 4) H 4 0.00006 2.12725 83. RY*( 5) H 4 0.00003 2.77437 84. RY*( 1) H 5 0.00098 0.79172 85. RY*( 2) H 5 0.00016 2.00884 86. RY*( 3) H 5 0.00011 1.99651 87. RY*( 4) H 5 0.00006 2.12725 88. RY*( 5) H 5 0.00003 2.77437 89. RY*( 1) C 6 0.00730 1.26677 90. RY*( 2) C 6 0.00320 0.79791 91. RY*( 3) C 6 0.00297 1.15465 92. RY*( 4) C 6 0.00136 1.51187 93. RY*( 5) C 6 0.00125 2.46104 94. RY*( 6) C 6 0.00066 2.02574 95. RY*( 7) C 6 0.00044 3.07160 96. RY*( 8) C 6 0.00036 1.35585 97. RY*( 9) C 6 0.00012 2.04440 98. RY*( 10) C 6 0.00011 3.21343 99. RY*( 11) C 6 0.00008 2.20586 100. RY*( 12) C 6 0.00006 3.30138 101. RY*( 13) C 6 0.00006 2.16273 102. RY*( 14) C 6 0.00006 2.20762 103. RY*( 15) C 6 0.00004 1.62459 104. RY*( 16) C 6 0.00003 2.47990 105. RY*( 17) C 6 0.00001 2.34933 106. RY*( 18) C 6 0.00002 1.93052 107. RY*( 19) C 6 0.00000 18.47090 108. RY*( 20) C 6 0.00000 3.50675 109. RY*( 21) C 6 0.00000 2.47067 110. RY*( 22) C 6 0.00000 2.93172 111. RY*( 1) C 7 0.00644 1.32634 112. RY*( 2) C 7 0.00228 1.13046 113. RY*( 3) C 7 0.00117 0.49795 114. RY*( 4) C 7 0.00100 1.76231 115. RY*( 5) C 7 0.00052 1.53797 116. RY*( 6) C 7 0.00040 2.69761 117. RY*( 7) C 7 0.00031 1.72626 118. RY*( 8) C 7 0.00018 1.71516 119. RY*( 9) C 7 0.00013 1.22138 120. RY*( 10) C 7 0.00007 1.86145 121. RY*( 11) C 7 0.00005 2.15661 122. RY*( 12) C 7 0.00004 1.96875 123. RY*( 13) C 7 0.00003 3.42688 124. RY*( 14) C 7 0.00001 2.60461 125. RY*( 15) C 7 0.00000 1.86583 126. RY*( 16) C 7 0.00000 3.31559 127. RY*( 17) C 7 0.00000 2.84639 128. RY*( 18) C 7 0.00001 3.17724 129. RY*( 19) C 7 0.00000 1.56405 130. RY*( 20) C 7 0.00000 3.40544 131. RY*( 21) C 7 0.00000 19.64469 132. RY*( 22) C 7 0.00000 1.20911 133. RY*( 1) C 8 0.00673 1.25500 134. RY*( 2) C 8 0.00222 1.33721 135. RY*( 3) C 8 0.00097 0.46013 136. RY*( 4) C 8 0.00078 1.70400 137. RY*( 5) C 8 0.00057 1.71301 138. RY*( 6) C 8 0.00040 2.96068 139. RY*( 7) C 8 0.00020 2.16082 140. RY*( 8) C 8 0.00011 1.92556 141. RY*( 9) C 8 0.00007 1.98415 142. RY*( 10) C 8 0.00006 1.64877 143. RY*( 11) C 8 0.00004 2.79220 144. RY*( 12) C 8 0.00002 2.74403 145. RY*( 13) C 8 0.00002 1.62744 146. RY*( 14) C 8 0.00000 20.40595 147. RY*( 15) C 8 0.00000 1.74035 148. RY*( 16) C 8 0.00000 2.77124 149. RY*( 17) C 8 0.00000 0.53638 150. RY*( 18) C 8 0.00000 2.08329 151. RY*( 19) C 8 0.00000 2.70585 152. RY*( 20) C 8 0.00000 3.21801 153. RY*( 21) C 8 0.00000 1.74745 154. RY*( 22) C 8 0.00001 2.52781 155. RY*( 1) C 9 0.00637 1.29074 156. RY*( 2) C 9 0.00217 1.36104 157. RY*( 3) C 9 0.00111 0.44247 158. RY*( 4) C 9 0.00073 1.79726 159. RY*( 5) C 9 0.00069 1.36369 160. RY*( 6) C 9 0.00036 3.06318 161. RY*( 7) C 9 0.00018 1.88704 162. RY*( 8) C 9 0.00013 1.46634 163. RY*( 9) C 9 0.00007 2.43620 164. RY*( 10) C 9 0.00005 2.75864 165. RY*( 11) C 9 0.00002 2.74519 166. RY*( 12) C 9 0.00002 2.88724 167. RY*( 13) C 9 0.00000 1.31053 168. RY*( 14) C 9 0.00000 2.93435 169. RY*( 15) C 9 0.00000 0.41359 170. RY*( 16) C 9 0.00000 1.42990 171. RY*( 17) C 9 0.00000 2.53707 172. RY*( 18) C 9 0.00000 2.79485 173. RY*( 19) C 9 0.00000 18.66130 174. RY*( 20) C 9 0.00000 3.31734 175. RY*( 21) C 9 0.00000 2.18503 176. RY*( 22) C 9 0.00000 2.95755 177. RY*( 1) C 10 0.00673 1.25501 178. RY*( 2) C 10 0.00222 1.33728 179. RY*( 3) C 10 0.00096 0.44840 180. RY*( 4) C 10 0.00078 1.70423 181. RY*( 5) C 10 0.00057 1.71308 182. RY*( 6) C 10 0.00040 2.96981 183. RY*( 7) C 10 0.00020 2.16081 184. RY*( 8) C 10 0.00011 1.92557 185. RY*( 9) C 10 0.00006 1.43092 186. RY*( 10) C 10 0.00007 2.20256 187. RY*( 11) C 10 0.00004 2.79225 188. RY*( 12) C 10 0.00002 2.74403 189. RY*( 13) C 10 0.00002 1.62773 190. RY*( 14) C 10 0.00000 20.40571 191. RY*( 15) C 10 0.00000 1.75425 192. RY*( 16) C 10 0.00000 2.75092 193. RY*( 17) C 10 0.00000 0.54172 194. RY*( 18) C 10 0.00000 2.08356 195. RY*( 19) C 10 0.00000 2.70572 196. RY*( 20) C 10 0.00000 3.21824 197. RY*( 21) C 10 0.00000 1.74814 198. RY*( 22) C 10 0.00001 2.52946 199. RY*( 1) C 11 0.00644 1.32630 200. RY*( 2) C 11 0.00228 1.13051 201. RY*( 3) C 11 0.00119 0.52189 202. RY*( 4) C 11 0.00100 1.76591 203. RY*( 5) C 11 0.00052 1.56334 204. RY*( 6) C 11 0.00039 2.64577 205. RY*( 7) C 11 0.00031 1.70447 206. RY*( 8) C 11 0.00018 1.71412 207. RY*( 9) C 11 0.00013 1.22296 208. RY*( 10) C 11 0.00007 1.85952 209. RY*( 11) C 11 0.00005 1.25778 210. RY*( 12) C 11 0.00004 3.97778 211. RY*( 13) C 11 0.00004 2.33762 212. RY*( 14) C 11 0.00001 3.21370 213. RY*( 15) C 11 0.00000 1.66047 214. RY*( 16) C 11 0.00000 3.18411 215. RY*( 17) C 11 0.00000 2.84366 216. RY*( 18) C 11 0.00001 3.14059 217. RY*( 19) C 11 0.00000 1.79102 218. RY*( 20) C 11 0.00000 3.02289 219. RY*( 21) C 11 0.00000 19.49558 220. RY*( 22) C 11 0.00000 1.28203 221. RY*( 1) H 12 0.00079 1.30149 222. RY*( 2) H 12 0.00020 1.95440 223. RY*( 3) H 12 0.00015 2.14978 224. RY*( 4) H 12 0.00005 2.59453 225. RY*( 5) H 12 0.00005 2.56365 226. RY*( 1) H 13 0.00060 1.12154 227. RY*( 2) H 13 0.00020 1.92237 228. RY*( 3) H 13 0.00016 2.16461 229. RY*( 4) H 13 0.00005 2.59446 230. RY*( 5) H 13 0.00004 2.63274 231. RY*( 1) H 14 0.00047 1.16620 232. RY*( 2) H 14 0.00021 1.92259 233. RY*( 3) H 14 0.00016 2.14018 234. RY*( 4) H 14 0.00005 2.55121 235. RY*( 5) H 14 0.00003 2.65135 236. RY*( 1) H 15 0.00060 1.12154 237. RY*( 2) H 15 0.00020 1.92237 238. RY*( 3) H 15 0.00016 2.16461 239. RY*( 4) H 15 0.00005 2.59446 240. RY*( 5) H 15 0.00004 2.63274 241. RY*( 1) H 16 0.00079 1.30149 242. RY*( 2) H 16 0.00020 1.95440 243. RY*( 3) H 16 0.00015 2.14978 244. RY*( 4) H 16 0.00005 2.59453 245. RY*( 5) H 16 0.00005 2.56365 246. RY*( 1) H 17 0.00123 0.80537 247. RY*( 2) H 17 0.00013 2.06476 248. RY*( 3) H 17 0.00013 2.24128 249. RY*( 4) H 17 0.00007 2.28902 250. RY*( 5) H 17 0.00004 2.77077 251. RY*( 1) H 18 0.00123 0.80537 252. RY*( 2) H 18 0.00013 2.06476 253. RY*( 3) H 18 0.00013 2.24128 254. RY*( 4) H 18 0.00007 2.28902 255. RY*( 5) H 18 0.00004 2.77077 256. BD*( 1) C 1 - C 2 0.01034 0.37600 257. BD*( 1) C 1 - C 6 0.02286 0.42607 258. BD*( 1) C 1 - H 17 0.01424 0.39581 259. BD*( 1) C 1 - H 18 0.01424 0.39581 260. BD*( 1) C 2 - H 3 0.00613 0.40221 261. BD*( 1) C 2 - H 4 0.00821 0.40283 262. BD*( 1) C 2 - H 5 0.00821 0.40283 263. BD*( 1) C 6 - C 7 0.02462 0.57687 264. BD*( 1) C 6 - C 11 0.02463 0.57687 265. BD*( 2) C 6 - C 11 0.34338 0.04119 267(v),272(v),201(g),256(v) 259(v),90(g) 266. BD*( 1) C 7 - C 8 0.01563 0.57818 267. BD*( 2) C 7 - C 8 0.33356 0.03487 272(v),265(v),135(g),113(g) 268. BD*( 1) C 7 - H 16 0.01509 0.43550 269. BD*( 1) C 8 - C 9 0.01639 0.57760 270. BD*( 1) C 8 - H 15 0.01403 0.43710 271. BD*( 1) C 9 - C 10 0.01639 0.57760 272. BD*( 2) C 9 - C 10 0.33897 0.03410 267(v),265(v),157(g),179(g) 169(g) 273. BD*( 1) C 9 - H 14 0.01415 0.43917 274. BD*( 1) C 10 - C 11 0.01563 0.57818 275. BD*( 1) C 10 - H 13 0.01403 0.43710 276. BD*( 1) C 11 - H 12 0.01509 0.43550 ------------------------------- Total Lewis 56.60818 ( 97.6003%) Valence non-Lewis 1.28582 ( 2.2169%) Rydberg non-Lewis 0.10600 ( 0.1828%) ------------------------------- Total unit 1 58.00000 (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)\C8H10\BESSELMAN\03-Aug-20 24\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\C8H10 ethylbenzene Cs conformer 2\\0,1\C\C,1,1.536803741\H,2,1 .092864304,1,110.9125847\H,2,1.092427173,1,111.0083736,3,120.1688567,0 \H,2,1.092427173,1,111.0083736,3,-120.1688567,0\C,1,1.511118852,2,113. 0138603,3,180.,0\C,6,1.396725654,1,120.9138182,2,-89.19850299,0\C,7,1. 391011822,6,121.0573547,1,178.2461789,0\C,8,1.391143083,7,120.1374381, 6,0.04464542,0\C,9,1.391143083,8,119.4563916,7,0.1092097,0\C,6,1.39672 5654,7,118.1536428,8,-0.19400774,0\H,11,1.08522558,6,119.3931362,7,-17 9.4774792,0\H,10,1.083921429,11,119.8088074,6,-179.7515988,0\H,9,1.083 525779,10,120.2714475,11,-179.8028199,0\H,8,1.083921429,7,119.8088074, 6,179.7515988,0\H,7,1.08522558,8,119.548701,9,-179.6263371,0\H,1,1.093 878968,2,109.1938996,3,58.03208991,0\H,1,1.093878968,2,109.1938996,3,- 58.03208991,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-310.970836\RMSD =3.584e-09\Dipole=0.1360081,0.,0.0746013\Quadrupole=1.1942979,1.913564 5,-3.1078624,0.,1.8814797,0.\PG=CS [SG(C4H2),X(C4H8)]\\@ The archive entry for this job was punched. SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 2 minutes 1.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 2.1 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:23:45 2024.