Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/372623/Gau-1132483.inp" -scrdir="/scratch/webmo-1704971/372623/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1132484. 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 26-Mar-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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; -------------------------------- C9H11(+1) 2-phenyl propyl cation -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 C 8 B8 7 A7 2 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 11 A13 12 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.48383 B2 1.48383 B3 1.08499 B4 1.10012 B5 1.09223 B6 1.41146 B7 1.42724 B8 1.3758 B9 1.39842 B10 1.39842 B11 1.3758 B12 1.07997 B13 1.0821 B14 1.08374 B15 1.0821 B16 1.07997 B17 1.08499 B18 1.10012 B19 1.09223 A1 114.15224 A2 115.30513 A3 107.5376 A4 110.18469 A5 122.92388 A6 121.08109 A7 120.83533 A8 119.79142 A9 120.8976 A10 119.79142 A11 118.85953 A12 120.04274 A13 119.5512 A14 120.04274 A15 118.85953 A16 115.30513 A17 107.5376 A18 110.18469 D1 158.90629 D2 -80.26996 D3 34.20729 D4 -180. D5 176.69225 D6 -179.49975 D7 -0.98931 D8 0.49732 D9 0.49732 D10 179.97976 D11 -179.79311 D12 -179.50268 D13 -179.79311 D14 179.97976 D15 158.90629 D16 -80.26996 D17 34.20729 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 1.483825 3 6 0 1.353933 0.000000 2.090951 4 1 0 1.402656 0.353013 3.115749 5 1 0 1.728954 -1.033897 2.064823 6 1 0 2.044707 0.576329 1.471558 7 6 0 -1.184774 0.000000 2.250990 8 6 0 -1.139985 -0.070528 3.675779 9 6 0 -2.298291 -0.080486 4.418106 10 6 0 -3.536972 -0.000000 3.774087 11 6 0 -3.617793 0.080486 2.380329 12 6 0 -2.466513 0.070528 1.627151 13 1 0 -2.546453 0.133069 0.551964 14 1 0 -4.583529 0.145607 1.896527 15 1 0 -4.446653 -0.000000 4.363123 16 1 0 -2.251984 -0.145607 5.497256 17 1 0 -0.191626 -0.133069 4.188648 18 1 0 -0.915153 -0.353013 -0.463767 19 1 0 0.177285 1.033897 -0.331501 20 1 0 0.847811 -0.576329 -0.376872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483825 0.000000 3 C 2.491026 1.483825 0.000000 4 H 3.435106 2.180651 1.084990 0.000000 5 H 2.884739 2.096612 1.100121 1.770433 0.000000 6 H 2.584273 2.124413 1.092232 1.779175 1.744847 7 C 2.543746 1.411464 2.543746 2.750858 3.097323 8 C 3.849142 2.471680 2.955720 2.637810 3.428421 9 C 4.980791 3.728086 4.331382 3.947285 4.760844 10 C 5.172417 4.213724 5.172417 4.995794 5.632096 11 C 4.331382 3.728086 4.980791 5.081341 5.470749 12 C 2.955720 2.471680 3.849142 4.155260 4.360419 13 H 2.608984 2.714866 4.195140 4.713473 4.682911 14 H 4.962535 4.604374 5.942429 6.112604 6.423939 15 H 6.229733 5.297460 6.229733 5.991242 6.670026 16 H 5.942429 4.604374 4.962535 4.390512 5.330903 17 H 4.195140 2.714866 2.608984 1.982202 3.001792 18 H 1.084990 2.180651 3.435106 4.322458 3.721380 19 H 1.100121 2.096612 2.884739 3.721380 3.525027 20 H 1.092232 2.124413 2.584273 3.656492 2.635840 6 7 8 9 10 6 H 0.000000 7 C 3.371827 0.000000 8 C 3.926739 1.427237 0.000000 9 C 5.289157 2.437784 1.375798 0.000000 10 C 6.065388 2.802260 2.400039 1.398417 0.000000 11 C 5.756356 2.437784 2.800095 2.433009 1.398417 12 C 4.542152 1.427237 2.444678 2.800095 2.400039 13 H 4.703284 2.181414 3.431884 3.879980 3.373560 14 H 6.655797 3.420290 3.882068 3.410541 2.154463 15 H 7.129591 3.885996 3.378087 2.150573 1.083736 16 H 5.932031 3.420290 2.135406 1.082105 2.154463 17 H 3.589848 2.181414 1.079967 2.119776 3.373560 18 H 3.656492 2.750858 4.155260 5.081341 4.995794 19 H 2.635840 3.097323 4.360419 5.470749 5.632096 20 H 2.485533 3.371827 4.542152 5.756356 6.065388 11 12 13 14 15 11 C 0.000000 12 C 1.375798 0.000000 13 H 2.119776 1.079967 0.000000 14 H 1.082105 2.135406 2.440837 0.000000 15 H 2.150573 3.378087 4.260681 2.474678 0.000000 16 H 3.410541 3.882068 4.961883 4.299553 2.474678 17 H 3.879980 3.431884 4.340680 4.961883 4.260681 18 H 3.947285 2.637810 1.982202 4.390512 5.991242 19 H 4.760844 3.428421 3.001792 5.330903 6.670026 20 H 5.289157 3.926739 3.589848 5.932031 7.129591 16 17 18 19 20 16 H 0.000000 17 H 2.440837 0.000000 18 H 6.112604 4.713473 0.000000 19 H 6.423939 4.682911 1.770433 0.000000 20 H 6.655797 4.703284 1.779175 1.744847 0.000000 Stoichiometry C9H11(1+) Framework group C2[C2(CCCH),X(C6H10)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.245513 -2.384124 2 6 0 -0.000000 -0.000000 -1.577629 3 6 0 0.000000 1.245513 -2.384124 4 1 0 -0.353013 2.132204 -1.868019 5 1 0 1.033897 1.427414 -2.713115 6 1 0 -0.576329 1.101051 -3.300610 7 6 0 -0.000000 -0.000000 -0.166165 8 6 0 0.070528 1.220303 0.570647 9 6 0 0.080486 1.213839 1.946394 10 6 0 0.000000 0.000000 2.636095 11 6 0 -0.080486 -1.213839 1.946394 12 6 0 -0.070528 -1.220303 0.570647 13 1 0 -0.133069 -2.166257 0.053358 14 1 0 -0.145607 -2.144840 2.494069 15 1 0 0.000000 0.000000 3.719831 16 1 0 0.145607 2.144840 2.494069 17 1 0 0.133069 2.166257 0.053358 18 1 0 0.353013 -2.132204 -1.868019 19 1 0 -1.033897 -1.427414 -2.713115 20 1 0 0.576329 -1.101051 -3.300610 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4566085 1.1980104 0.8997634 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 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 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 **** 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 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 **** 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 **** 19 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 **** 20 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 172 symmetry adapted cartesian basis functions of A symmetry. There are 155 symmetry adapted cartesian basis functions of B symmetry. There are 160 symmetry adapted basis functions of A symmetry. There are 149 symmetry adapted basis functions of B symmetry. 309 basis functions, 466 primitive gaussians, 327 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 410.9983575040 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 309 RedAO= T EigKep= 1.83D-06 NBF= 160 149 NBsUse= 308 1.00D-06 EigRej= 8.47D-07 NBFU= 160 148 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 (B) (A) (A) (B) (A) (B) (A) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (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) = -349.414984740 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.43538 -10.37552 -10.36803 -10.36800 -10.36773 Alpha occ. eigenvalues -- -10.34863 -10.34861 -10.34619 -10.34617 -1.05659 Alpha occ. eigenvalues -- -1.00620 -0.93603 -0.92407 -0.88426 -0.82041 Alpha occ. eigenvalues -- -0.78407 -0.73708 -0.69653 -0.65108 -0.64393 Alpha occ. eigenvalues -- -0.62690 -0.62229 -0.60816 -0.58340 -0.56920 Alpha occ. eigenvalues -- -0.56164 -0.55349 -0.55142 -0.53501 -0.51505 Alpha occ. eigenvalues -- -0.45628 -0.43873 Alpha virt. eigenvalues -- -0.29768 -0.18609 -0.16101 -0.13441 -0.10817 Alpha virt. eigenvalues -- -0.10560 -0.09354 -0.08750 -0.08626 -0.08021 Alpha virt. eigenvalues -- -0.05888 -0.05866 -0.05475 -0.05201 -0.05114 Alpha virt. eigenvalues -- -0.04212 -0.03920 -0.02117 -0.01648 -0.01583 Alpha virt. eigenvalues -- -0.00916 0.00471 0.01191 0.01203 0.01445 Alpha virt. eigenvalues -- 0.02049 0.02520 0.03005 0.03319 0.04915 Alpha virt. eigenvalues -- 0.05030 0.05604 0.05667 0.05961 0.07084 Alpha virt. eigenvalues -- 0.07699 0.08303 0.08797 0.09224 0.09457 Alpha virt. eigenvalues -- 0.10628 0.10743 0.11254 0.11533 0.12358 Alpha virt. eigenvalues -- 0.13321 0.13600 0.13605 0.15462 0.15724 Alpha virt. eigenvalues -- 0.16673 0.17042 0.17248 0.18238 0.18829 Alpha virt. eigenvalues -- 0.21226 0.21366 0.27398 0.27863 0.28152 Alpha virt. eigenvalues -- 0.30726 0.31409 0.33733 0.34009 0.34658 Alpha virt. eigenvalues -- 0.36435 0.36474 0.37115 0.37900 0.37958 Alpha virt. eigenvalues -- 0.38209 0.38523 0.39261 0.40465 0.41472 Alpha virt. eigenvalues -- 0.42524 0.43025 0.43934 0.44361 0.44588 Alpha virt. eigenvalues -- 0.46301 0.47152 0.47395 0.49463 0.49865 Alpha virt. eigenvalues -- 0.51456 0.51872 0.53002 0.53330 0.54430 Alpha virt. eigenvalues -- 0.55805 0.56055 0.56772 0.58152 0.58875 Alpha virt. eigenvalues -- 0.60004 0.61779 0.63252 0.64517 0.64981 Alpha virt. eigenvalues -- 0.65899 0.66060 0.67240 0.67550 0.69468 Alpha virt. eigenvalues -- 0.70522 0.71281 0.73431 0.75147 0.75768 Alpha virt. eigenvalues -- 0.77888 0.83163 0.84257 0.86940 0.87848 Alpha virt. eigenvalues -- 0.87915 0.90298 0.90676 0.96089 0.96324 Alpha virt. eigenvalues -- 0.97129 0.98780 1.02629 1.04560 1.05112 Alpha virt. eigenvalues -- 1.07330 1.08149 1.11053 1.11911 1.14609 Alpha virt. eigenvalues -- 1.16719 1.16911 1.17186 1.17654 1.18076 Alpha virt. eigenvalues -- 1.20933 1.21126 1.23123 1.28882 1.32234 Alpha virt. eigenvalues -- 1.33419 1.34920 1.34979 1.37191 1.37771 Alpha virt. eigenvalues -- 1.43775 1.44242 1.46302 1.47360 1.52015 Alpha virt. eigenvalues -- 1.55635 1.57502 1.58298 1.61483 1.67031 Alpha virt. eigenvalues -- 1.67396 1.70793 1.74544 1.76181 1.76645 Alpha virt. eigenvalues -- 1.79833 1.83412 1.83649 1.97068 1.98412 Alpha virt. eigenvalues -- 2.03935 2.04926 2.07173 2.08597 2.11159 Alpha virt. eigenvalues -- 2.16511 2.16717 2.18055 2.18732 2.19724 Alpha virt. eigenvalues -- 2.21809 2.25136 2.31286 2.37470 2.41006 Alpha virt. eigenvalues -- 2.46326 2.47377 2.49506 2.49758 2.51477 Alpha virt. eigenvalues -- 2.53167 2.54599 2.58440 2.59207 2.60610 Alpha virt. eigenvalues -- 2.62719 2.63184 2.65674 2.67206 2.67288 Alpha virt. eigenvalues -- 2.69377 2.69553 2.73734 2.78512 2.81334 Alpha virt. eigenvalues -- 2.85062 2.86124 2.90188 2.91247 2.93981 Alpha virt. eigenvalues -- 2.96008 2.97505 2.99948 3.01055 3.04330 Alpha virt. eigenvalues -- 3.08920 3.10656 3.11501 3.11501 3.12413 Alpha virt. eigenvalues -- 3.13558 3.15924 3.16701 3.21063 3.21343 Alpha virt. eigenvalues -- 3.22725 3.26862 3.27596 3.28730 3.31044 Alpha virt. eigenvalues -- 3.31256 3.34323 3.34710 3.37142 3.39266 Alpha virt. eigenvalues -- 3.40363 3.42750 3.42816 3.43659 3.44161 Alpha virt. eigenvalues -- 3.47560 3.49034 3.52531 3.53424 3.56680 Alpha virt. eigenvalues -- 3.57101 3.58927 3.60416 3.61545 3.63921 Alpha virt. eigenvalues -- 3.69732 3.71834 3.74916 3.75152 3.76596 Alpha virt. eigenvalues -- 3.79926 3.81075 3.87256 3.97450 3.98203 Alpha virt. eigenvalues -- 4.03695 4.06723 4.10984 4.15176 4.15415 Alpha virt. eigenvalues -- 4.37745 4.42790 4.46179 4.55403 4.61486 Alpha virt. eigenvalues -- 4.88245 5.09963 23.47619 23.70304 23.78615 Alpha virt. eigenvalues -- 23.83507 23.84500 23.85995 23.91710 24.03669 Alpha virt. eigenvalues -- 24.03785 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.43538 -10.37552 -10.36803 -10.36800 -10.36773 1 1 C 1S 0.00099 -0.00016 0.00022 -0.00019 -0.00001 2 2S 0.00075 -0.00006 0.00008 -0.00008 -0.00000 3 2PX -0.00001 -0.00007 0.00003 -0.00001 -0.00001 4 2PY 0.00042 0.00000 -0.00014 0.00009 0.00001 5 2PZ 0.00019 0.00019 0.00003 0.00016 0.00001 6 3S 0.00089 -0.00064 0.00123 -0.00061 -0.00002 7 3PX 0.00005 0.00040 -0.00017 0.00004 0.00005 8 3PY -0.00082 -0.00035 0.00143 -0.00074 -0.00008 9 3PZ -0.00009 -0.00110 0.00033 -0.00093 -0.00005 10 4S 0.00208 0.00141 -0.00210 -0.00085 0.00032 11 4PX -0.00006 0.00106 -0.00061 -0.00011 -0.00015 12 4PY -0.00125 0.00116 0.00050 0.00050 0.00072 13 4PZ 0.00046 -0.00087 -0.00186 -0.00093 -0.00066 14 5S -0.01678 0.00724 -0.00750 -0.00184 0.00972 15 5PX -0.00001 -0.00003 0.00006 -0.00005 -0.00017 16 5PY -0.00383 0.00071 -0.00001 0.00002 0.00286 17 5PZ -0.00192 0.00214 -0.00138 -0.00041 -0.00046 18 6D 0 -0.00002 -0.00004 0.00001 -0.00002 0.00001 19 6D+1 -0.00002 -0.00000 0.00001 -0.00000 0.00000 20 6D-1 -0.00001 -0.00009 0.00007 -0.00007 0.00000 21 6D+2 -0.00003 0.00011 -0.00007 0.00007 0.00002 22 6D-2 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 23 7D 0 0.00076 -0.00061 -0.00120 -0.00043 -0.00024 24 7D+1 0.00013 -0.00021 0.00003 0.00012 0.00002 25 7D-1 -0.00093 -0.00123 0.00022 -0.00052 -0.00017 26 7D+2 0.00122 -0.00134 -0.00045 -0.00014 -0.00021 27 7D-2 -0.00012 -0.00010 0.00015 0.00000 -0.00003 28 2 C 1S 0.56298 -0.00241 0.00000 0.00016 0.00001 29 2S 0.46323 -0.00195 0.00000 0.00030 0.00003 30 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00014 0.00000 0.00000 32 2PZ -0.00042 0.00063 0.00000 0.00010 0.00003 33 3S 0.02267 0.00084 0.00000 -0.00254 -0.00017 34 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 35 3PY 0.00000 0.00000 -0.00104 0.00000 0.00000 36 3PZ 0.00425 -0.00101 0.00000 -0.00116 -0.00011 37 4S -0.01398 0.00850 0.00000 0.02296 0.00670 38 4PX 0.00000 0.00000 0.00007 0.00000 0.00000 39 4PY 0.00000 0.00000 -0.00782 0.00000 0.00000 40 4PZ -0.00382 0.00737 0.00000 0.01098 0.00531 41 5S 0.00447 -0.06840 0.00000 0.05953 0.07366 42 5PX 0.00000 0.00000 -0.00041 0.00000 0.00000 43 5PY 0.00000 0.00000 -0.01106 0.00000 0.00000 44 5PZ -0.01410 -0.01376 0.00000 0.01093 0.03036 45 6D 0 0.00072 0.00014 0.00000 -0.00014 -0.00002 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00025 0.00000 0.00000 48 6D+2 -0.00063 0.00013 0.00000 0.00017 0.00000 49 6D-2 0.00000 -0.00003 0.00000 -0.00002 0.00001 50 7D 0 0.00206 -0.00399 0.00000 -0.00039 -0.00026 51 7D+1 0.00000 0.00000 -0.00017 0.00000 0.00000 52 7D-1 0.00000 0.00000 -0.00646 0.00000 0.00000 53 7D+2 0.00166 -0.00161 0.00000 -0.00212 -0.00018 54 7D-2 -0.00004 0.00018 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0.00047 296 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 297 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 298 19 H 1S 0.00000 -0.00001 -0.00052 -0.00119 0.00005 299 2S 0.00000 -0.00051 -0.00382 -0.00430 0.00051 300 3S -0.00000 -0.00107 -0.00393 -0.00068 0.00007 301 4PX 0.00000 0.00001 0.00000 -0.00013 0.00003 302 4PY 0.00000 0.00003 0.00026 0.00010 0.00000 303 4PZ 0.00000 0.00002 0.00016 0.00003 0.00002 304 20 H 1S -0.00000 -0.00001 -0.00064 -0.00176 0.00001 305 2S -0.00000 -0.00062 -0.00454 -0.00646 0.00007 306 3S -0.00000 -0.00143 -0.00545 -0.00272 0.00003 307 4PX 0.00000 -0.00000 -0.00005 -0.00003 -0.00000 308 4PY 0.00000 0.00003 0.00033 0.00010 -0.00000 309 4PZ 0.00000 0.00001 0.00008 -0.00015 0.00000 296 297 298 299 300 296 4PY 0.00130 297 4PZ -0.00000 0.00047 298 19 H 1S -0.00001 0.00001 0.07963 299 2S -0.00013 0.00004 0.07849 0.15619 300 3S -0.00009 -0.00002 0.00722 0.02319 0.01092 301 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 302 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 303 4PZ 0.00001 -0.00000 0.00000 0.00000 0.00000 304 20 H 1S -0.00001 0.00005 -0.00001 -0.00043 -0.00117 305 2S -0.00009 0.00041 -0.00041 -0.00335 -0.00447 306 3S -0.00012 0.00005 -0.00147 -0.00549 -0.00238 307 4PX -0.00000 0.00000 0.00008 0.00063 0.00005 308 4PY 0.00001 0.00002 0.00000 0.00002 0.00001 309 4PZ 0.00002 0.00003 -0.00001 -0.00014 -0.00009 301 302 303 304 305 301 4PX 0.00131 302 4PY 0.00000 0.00032 303 4PZ 0.00000 0.00000 0.00043 304 20 H 1S 0.00004 0.00000 0.00003 0.08151 305 2S 0.00023 0.00002 0.00025 0.07971 0.15713 306 3S -0.00012 -0.00000 0.00009 0.00938 0.02895 307 4PX 0.00006 0.00001 0.00001 0.00000 0.00000 308 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 309 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 306 307 308 309 306 3S 0.01331 307 4PX 0.00000 0.00063 308 4PY 0.00000 0.00000 0.00027 309 4PZ 0.00000 -0.00000 -0.00000 0.00123 Gross orbital populations: 1 1 1 C 1S 1.10311 2 2S 0.88525 3 2PX 0.22318 4 2PY 0.21986 5 2PZ 0.22513 6 3S 0.74704 7 3PX 0.50148 8 3PY 0.49460 9 3PZ 0.50381 10 4S 0.47183 11 4PX 0.34707 12 4PY 0.24122 13 4PZ 0.30147 14 5S 0.25601 15 5PX 0.01580 16 5PY 0.00671 17 5PZ 0.01159 18 6D 0 0.00157 19 6D+1 0.00210 20 6D-1 0.00378 21 6D+2 0.00360 22 6D-2 0.00088 23 7D 0 0.00861 24 7D+1 0.00379 25 7D-1 0.01004 26 7D+2 0.00904 27 7D-2 0.00670 28 2 C 1S 1.10377 29 2S 0.88476 30 2PX 0.10368 31 2PY 0.24548 32 2PZ 0.25211 33 3S 0.81905 34 3PX 0.26880 35 3PY 0.55990 36 3PZ 0.56145 37 4S 0.38570 38 4PX 0.19866 39 4PY 0.19674 40 4PZ 0.10365 41 5S -0.36980 42 5PX 0.01310 43 5PY -0.18957 44 5PZ 0.11749 45 6D 0 0.00530 46 6D+1 0.00212 47 6D-1 0.00555 48 6D+2 0.00221 49 6D-2 0.00141 50 7D 0 0.03095 51 7D+1 0.04084 52 7D-1 0.04522 53 7D+2 0.01413 54 7D-2 0.02155 55 3 C 1S 1.10311 56 2S 0.88525 57 2PX 0.22318 58 2PY 0.21986 59 2PZ 0.22513 60 3S 0.74704 61 3PX 0.50148 62 3PY 0.49460 63 3PZ 0.50381 64 4S 0.47183 65 4PX 0.34707 66 4PY 0.24122 67 4PZ 0.30147 68 5S 0.25601 69 5PX 0.01580 70 5PY 0.00671 71 5PZ 0.01159 72 6D 0 0.00157 73 6D+1 0.00210 74 6D-1 0.00378 75 6D+2 0.00360 76 6D-2 0.00088 77 7D 0 0.00861 78 7D+1 0.00379 79 7D-1 0.01004 80 7D+2 0.00904 81 7D-2 0.00670 82 4 H 1S 0.27831 83 2S 0.49301 84 3S 0.04537 85 4PX 0.00645 86 4PY 0.01325 87 4PZ 0.00679 88 5 H 1S 0.26701 89 2S 0.46974 90 3S 0.02316 91 4PX 0.01421 92 4PY 0.00491 93 4PZ 0.00612 94 6 H 1S 0.27364 95 2S 0.47667 96 3S 0.04025 97 4PX 0.00812 98 4PY 0.00438 99 4PZ 0.01316 100 7 C 1S 1.10326 101 2S 0.88506 102 2PX 0.18141 103 2PY 0.23727 104 2PZ 0.23355 105 3S 0.77621 106 3PX 0.45146 107 3PY 0.53695 108 3PZ 0.53354 109 4S 0.32782 110 4PX 0.31775 111 4PY 0.10230 112 4PZ 0.07734 113 5S -0.41648 114 5PX -0.02002 115 5PY -0.13697 116 5PZ -0.05872 117 6D 0 0.00550 118 6D+1 0.00063 119 6D-1 0.00624 120 6D+2 0.00272 121 6D-2 0.00173 122 7D 0 0.03081 123 7D+1 0.01208 124 7D-1 0.03711 125 7D+2 0.01100 126 7D-2 0.02950 127 8 C 1S 1.10337 128 2S 0.88492 129 2PX 0.15558 130 2PY 0.23847 131 2PZ 0.25092 132 3S 0.79084 133 3PX 0.38353 134 3PY 0.51974 135 3PZ 0.54198 136 4S 0.39662 137 4PX 0.30919 138 4PY 0.21461 139 4PZ 0.19655 140 5S 0.10217 141 5PX 0.02318 142 5PY 0.03044 143 5PZ 0.02801 144 6D 0 0.00466 145 6D+1 0.00176 146 6D-1 0.00552 147 6D+2 0.00220 148 6D-2 0.00082 149 7D 0 0.01520 150 7D+1 0.02260 151 7D-1 0.02687 152 7D+2 0.00688 153 7D-2 0.01061 154 9 C 1S 1.10325 155 2S 0.88516 156 2PX 0.16846 157 2PY 0.24163 158 2PZ 0.24516 159 3S 0.78071 160 3PX 0.41713 161 3PY 0.52435 162 3PZ 0.52645 163 4S 0.38109 164 4PX 0.32548 165 4PY 0.20427 166 4PZ 0.16751 167 5S 0.09118 168 5PX 0.00915 169 5PY -0.00281 170 5PZ 0.03020 171 6D 0 0.00515 172 6D+1 0.00124 173 6D-1 0.00545 174 6D+2 0.00243 175 6D-2 0.00089 176 7D 0 0.01453 177 7D+1 0.01449 178 7D-1 0.02286 179 7D+2 0.00591 180 7D-2 0.00990 181 10 C 1S 1.10341 182 2S 0.88507 183 2PX 0.14358 184 2PY 0.24824 185 2PZ 0.24770 186 3S 0.79841 187 3PX 0.36017 188 3PY 0.54275 189 3PZ 0.53320 190 4S 0.37917 191 4PX 0.28273 192 4PY 0.15486 193 4PZ 0.21910 194 5S -0.00649 195 5PX 0.00941 196 5PY -0.01659 197 5PZ 0.00458 198 6D 0 0.00405 199 6D+1 0.00077 200 6D-1 0.00561 201 6D+2 0.00300 202 6D-2 0.00178 203 7D 0 0.01972 204 7D+1 0.00631 205 7D-1 0.01290 206 7D+2 0.01176 207 7D-2 0.02506 208 11 C 1S 1.10325 209 2S 0.88516 210 2PX 0.16846 211 2PY 0.24163 212 2PZ 0.24516 213 3S 0.78071 214 3PX 0.41713 215 3PY 0.52435 216 3PZ 0.52645 217 4S 0.38109 218 4PX 0.32548 219 4PY 0.20427 220 4PZ 0.16751 221 5S 0.09118 222 5PX 0.00915 223 5PY -0.00281 224 5PZ 0.03020 225 6D 0 0.00515 226 6D+1 0.00124 227 6D-1 0.00545 228 6D+2 0.00243 229 6D-2 0.00089 230 7D 0 0.01453 231 7D+1 0.01449 232 7D-1 0.02286 233 7D+2 0.00591 234 7D-2 0.00990 235 12 C 1S 1.10337 236 2S 0.88492 237 2PX 0.15558 238 2PY 0.23847 239 2PZ 0.25092 240 3S 0.79084 241 3PX 0.38353 242 3PY 0.51974 243 3PZ 0.54198 244 4S 0.39662 245 4PX 0.30919 246 4PY 0.21461 247 4PZ 0.19655 248 5S 0.10217 249 5PX 0.02318 250 5PY 0.03044 251 5PZ 0.02801 252 6D 0 0.00466 253 6D+1 0.00176 254 6D-1 0.00552 255 6D+2 0.00220 256 6D-2 0.00082 257 7D 0 0.01520 258 7D+1 0.02260 259 7D-1 0.02687 260 7D+2 0.00688 261 7D-2 0.01061 262 13 H 1S 0.27967 263 2S 0.51741 264 3S 0.04941 265 4PX 0.00552 266 4PY 0.01597 267 4PZ 0.00719 268 14 H 1S 0.27767 269 2S 0.51031 270 3S 0.04779 271 4PX 0.00582 272 4PY 0.01506 273 4PZ 0.00722 274 15 H 1S 0.27739 275 2S 0.50451 276 3S 0.04253 277 4PX 0.00466 278 4PY 0.00339 279 4PZ 0.01936 280 16 H 1S 0.27767 281 2S 0.51031 282 3S 0.04779 283 4PX 0.00582 284 4PY 0.01506 285 4PZ 0.00722 286 17 H 1S 0.27967 287 2S 0.51741 288 3S 0.04941 289 4PX 0.00552 290 4PY 0.01597 291 4PZ 0.00719 292 18 H 1S 0.27831 293 2S 0.49301 294 3S 0.04537 295 4PX 0.00645 296 4PY 0.01325 297 4PZ 0.00679 298 19 H 1S 0.26701 299 2S 0.46974 300 3S 0.02316 301 4PX 0.01421 302 4PY 0.00491 303 4PZ 0.00612 304 20 H 1S 0.27364 305 2S 0.47667 306 3S 0.04025 307 4PX 0.00812 308 4PY 0.00438 309 4PZ 0.01316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.838508 -0.097150 -0.235695 -0.007953 0.007799 -0.010910 2 C -0.097150 6.961738 -0.097150 -0.029151 0.077293 -0.044915 3 C -0.235695 -0.097150 5.838508 0.414426 0.332519 0.356281 4 H -0.007953 -0.029151 0.414426 0.509082 -0.015060 -0.022880 5 H 0.007799 0.077293 0.332519 -0.015060 0.466604 -0.018009 6 H -0.010910 -0.044915 0.356281 -0.022880 -0.018009 0.490177 7 C 0.142872 -1.614665 0.142872 -0.049405 -0.050125 0.054833 8 C -0.226237 0.125191 0.195952 0.023777 -0.024340 0.010548 9 C -0.052673 0.043627 -0.058162 0.029929 -0.008359 0.005069 10 C 0.010630 -0.092701 0.010630 -0.000856 -0.000841 0.000432 11 C -0.058162 0.043627 -0.052673 0.000997 0.002426 -0.000973 12 C 0.195952 0.125191 -0.226237 -0.012914 0.015009 -0.003026 13 H -0.004918 0.009304 -0.001067 0.000024 0.000002 -0.000033 14 H 0.000681 -0.001111 0.000344 0.000000 -0.000001 -0.000000 15 H 0.000024 0.003710 0.000024 -0.000000 0.000000 -0.000000 16 H 0.000344 -0.001111 0.000681 0.000040 0.000000 -0.000002 17 H -0.001067 0.009304 -0.004918 0.003120 -0.000246 0.000273 18 H 0.414426 -0.029151 -0.007953 -0.000287 -0.000420 0.000699 19 H 0.332519 0.077293 0.007799 -0.000420 0.000404 0.000499 20 H 0.356281 -0.044915 -0.010910 0.000699 0.000499 -0.001846 7 8 9 10 11 12 1 C 0.142872 -0.226237 -0.052673 0.010630 -0.058162 0.195952 2 C -1.614665 0.125191 0.043627 -0.092701 0.043627 0.125191 3 C 0.142872 0.195952 -0.058162 0.010630 -0.052673 -0.226237 4 H -0.049405 0.023777 0.029929 -0.000856 0.000997 -0.012914 5 H -0.050125 -0.024340 -0.008359 -0.000841 0.002426 0.015009 6 H 0.054833 0.010548 0.005069 0.000432 -0.000973 -0.003026 7 C 6.870473 0.142179 -0.076438 -0.219731 -0.076438 0.142179 8 C 0.142179 5.738787 -0.073546 0.141608 -0.382057 0.179374 9 C -0.076438 -0.073546 5.854624 0.323393 0.260188 -0.382057 10 C -0.219731 0.141608 0.323393 4.991669 0.323393 0.141608 11 C -0.076438 -0.382057 0.260188 0.323393 5.854624 -0.073546 12 C 0.142179 0.179374 -0.382057 0.141608 -0.073546 5.738787 13 H -0.066767 0.012942 -0.003851 0.015931 -0.041907 0.418942 14 H 0.020515 -0.003988 0.016798 -0.056877 0.411523 -0.035955 15 H -0.002380 0.024991 -0.069376 0.434191 -0.069376 0.024991 16 H 0.020515 -0.035955 0.411523 -0.056877 0.016798 -0.003988 17 H -0.066767 0.418942 -0.041907 0.015931 -0.003851 0.012942 18 H -0.049405 -0.012914 0.000997 -0.000856 0.029929 0.023777 19 H -0.050125 0.015009 0.002426 -0.000841 -0.008359 -0.024340 20 H 0.054833 -0.003026 -0.000973 0.000432 0.005069 0.010548 13 14 15 16 17 18 1 C -0.004918 0.000681 0.000024 0.000344 -0.001067 0.414426 2 C 0.009304 -0.001111 0.003710 -0.001111 0.009304 -0.029151 3 C -0.001067 0.000344 0.000024 0.000681 -0.004918 -0.007953 4 H 0.000024 0.000000 -0.000000 0.000040 0.003120 -0.000287 5 H 0.000002 -0.000001 0.000000 0.000000 -0.000246 -0.000420 6 H -0.000033 -0.000000 -0.000000 -0.000002 0.000273 0.000699 7 C -0.066767 0.020515 -0.002380 0.020515 -0.066767 -0.049405 8 C 0.012942 -0.003988 0.024991 -0.035955 0.418942 -0.012914 9 C -0.003851 0.016798 -0.069376 0.411523 -0.041907 0.000997 10 C 0.015931 -0.056877 0.434191 -0.056877 0.015931 -0.000856 11 C -0.041907 0.411523 -0.069376 0.016798 -0.003851 0.029929 12 C 0.418942 -0.035955 0.024991 -0.003988 0.012942 0.023777 13 H 0.539203 -0.005245 -0.000298 0.000073 -0.000313 0.003120 14 H -0.005245 0.521596 -0.004278 -0.000253 0.000073 0.000040 15 H -0.000298 -0.004278 0.514202 -0.004278 -0.000298 -0.000000 16 H 0.000073 -0.000253 -0.004278 0.521596 -0.005245 0.000000 17 H -0.000313 0.000073 -0.000298 -0.005245 0.539203 0.000024 18 H 0.003120 0.000040 -0.000000 0.000000 0.000024 0.509082 19 H -0.000246 0.000000 0.000000 -0.000001 0.000002 -0.015060 20 H 0.000273 -0.000002 -0.000000 -0.000000 -0.000033 -0.022880 19 20 1 C 0.332519 0.356281 2 C 0.077293 -0.044915 3 C 0.007799 -0.010910 4 H -0.000420 0.000699 5 H 0.000404 0.000499 6 H 0.000499 -0.001846 7 C -0.050125 0.054833 8 C 0.015009 -0.003026 9 C 0.002426 -0.000973 10 C -0.000841 0.000432 11 C -0.008359 0.005069 12 C -0.024340 0.010548 13 H -0.000246 0.000273 14 H 0.000000 -0.000002 15 H 0.000000 -0.000000 16 H -0.000001 -0.000000 17 H 0.000002 -0.000033 18 H -0.015060 -0.022880 19 H 0.466604 -0.018009 20 H -0.018009 0.490177 Mulliken charges: 1 1 C -0.605270 2 C 0.575743 3 C -0.605270 4 H 0.156833 5 H 0.214847 6 H 0.183784 7 C 0.730975 8 C -0.267236 9 C -0.181230 10 C 0.019733 11 C -0.181230 12 C -0.267236 13 H 0.124833 14 H 0.136139 15 H 0.148150 16 H 0.136139 17 H 0.124833 18 H 0.156833 19 H 0.214847 20 H 0.183784 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049806 2 C 0.575743 3 C -0.049806 7 C 0.730975 8 C -0.142403 9 C -0.045091 10 C 0.167883 11 C -0.045091 12 C -0.142403 Electronic spatial extent (au): = 1284.1355 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.6102 Tot= 1.6102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.9126 YY= -38.8133 ZZ= -21.7830 XY= 1.0676 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7430 YY= -0.6437 ZZ= 16.3867 XY= 1.0676 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4042 XYY= 0.0000 XXY= 0.0000 XXZ= -9.1051 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.2791 XYZ= -0.2378 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.2025 YYYY= -396.8842 ZZZZ= -908.2575 XXXY= -5.9848 XXXZ= 0.0000 YYYX= -6.1044 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -91.2418 XXZZ= -207.3805 YYZZ= -222.3704 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 3.4338 N-N= 4.109983575040D+02 E-N=-1.619823755148D+03 KE= 3.478217425005D+02 Symmetry A KE= 2.237002519279D+02 Symmetry B KE= 1.241214905726D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.435383 15.958303 2 O -10.375524 15.951983 3 O -10.368027 15.951667 4 O -10.367999 15.953025 5 O -10.367733 15.953547 6 O -10.348628 15.951622 7 O -10.348612 15.952378 8 O -10.346192 15.951438 9 O -10.346172 15.953256 10 O -1.056593 1.486789 11 O -1.006196 1.491914 12 O -0.936034 1.607855 13 O -0.924066 1.586004 14 O -0.884255 1.397328 15 O -0.820413 1.549253 16 O -0.784066 1.492082 17 O -0.737079 1.375447 18 O -0.696532 1.129675 19 O -0.651075 1.388861 20 O -0.643932 1.327681 21 O -0.626900 0.921729 22 O -0.622288 1.229208 23 O -0.608162 1.215708 24 O -0.583398 1.404437 25 O -0.569196 1.041688 26 O -0.561642 1.270702 27 O -0.553486 1.206856 28 O -0.551421 0.978483 29 O -0.535007 1.495541 30 O -0.515053 1.455124 31 O -0.456280 1.137554 32 O -0.438734 1.143732 33 V -0.297679 1.318392 34 V -0.186092 1.297516 35 V -0.161007 1.427794 36 V -0.134408 0.433348 37 V -0.108167 0.421036 38 V -0.105603 0.398555 39 V -0.093542 0.366636 40 V -0.087497 0.281346 41 V -0.086265 0.375828 42 V -0.080206 0.410927 43 V -0.058881 0.466831 44 V -0.058656 0.387392 45 V -0.054754 0.398278 46 V -0.052007 0.401740 47 V -0.051139 0.315752 48 V -0.042119 0.722359 49 V -0.039201 0.580298 50 V -0.021170 0.470319 51 V -0.016480 0.332458 52 V -0.015827 0.729646 53 V -0.009158 0.699957 54 V 0.004713 0.569501 55 V 0.011908 0.566629 56 V 0.012035 0.411676 57 V 0.014449 0.505121 58 V 0.020487 0.506294 59 V 0.025204 0.554318 60 V 0.030048 0.495338 61 V 0.033192 0.881195 62 V 0.049150 0.928939 63 V 0.050297 0.801297 64 V 0.056036 0.692600 65 V 0.056672 0.782952 66 V 0.059605 0.525269 67 V 0.070843 0.493690 68 V 0.076994 0.770370 69 V 0.083034 0.763930 70 V 0.087975 0.605742 71 V 0.092238 0.638928 72 V 0.094566 0.624482 73 V 0.106282 0.898611 74 V 0.107430 0.732120 75 V 0.112542 0.992006 76 V 0.115325 0.967957 77 V 0.123579 0.657904 78 V 0.133212 0.698840 79 V 0.135997 0.872145 80 V 0.136048 1.007523 81 V 0.154622 0.640456 82 V 0.157239 0.800499 83 V 0.166728 0.576565 84 V 0.170422 0.751949 85 V 0.172480 1.111590 86 V 0.182375 0.879228 87 V 0.188294 1.392084 88 V 0.212263 1.280513 89 V 0.213662 1.200024 90 V 0.273981 0.945986 91 V 0.278635 1.399251 92 V 0.281521 1.034391 93 V 0.307262 1.042006 94 V 0.314086 1.113913 95 V 0.337334 1.070088 96 V 0.340088 1.643560 97 V 0.346581 1.229648 98 V 0.364352 1.510788 99 V 0.364736 1.508652 100 V 0.371153 1.334072 101 V 0.378995 1.416056 102 V 0.379578 1.465528 103 V 0.382093 1.453898 104 V 0.385228 1.286871 105 V 0.392608 1.354309 106 V 0.404649 1.477533 107 V 0.414720 1.473949 108 V 0.425240 1.735275 109 V 0.430254 1.342451 110 V 0.439336 1.787232 111 V 0.443609 1.625195 112 V 0.445877 1.522650 113 V 0.463014 1.604195 114 V 0.471515 1.475375 115 V 0.473948 1.548685 116 V 0.494626 1.741152 117 V 0.498648 1.779869 118 V 0.514556 1.654169 119 V 0.518716 1.550598 120 V 0.530020 1.622302 121 V 0.533301 1.655941 122 V 0.544304 1.599281 123 V 0.558052 2.025265 124 V 0.560553 1.684708 125 V 0.567724 1.556000 126 V 0.581517 1.705236 127 V 0.588753 1.599725 128 V 0.600039 1.605379 129 V 0.617786 2.127922 130 V 0.632518 2.037872 131 V 0.645168 1.571235 132 V 0.649813 2.012044 133 V 0.658990 1.754085 134 V 0.660601 1.766010 135 V 0.672398 1.674908 136 V 0.675496 1.777900 137 V 0.694679 1.759712 138 V 0.705225 1.910323 139 V 0.712807 1.765176 140 V 0.734314 1.835689 141 V 0.751469 1.566191 142 V 0.757679 1.617909 143 V 0.778879 1.757442 144 V 0.831631 1.691570 145 V 0.842574 1.763575 146 V 0.869402 1.557804 147 V 0.878484 1.634761 148 V 0.879149 1.658442 149 V 0.902977 1.810302 150 V 0.906758 1.766217 151 V 0.960891 1.718379 152 V 0.963236 1.783239 153 V 0.971288 1.827920 154 V 0.987802 1.881778 155 V 1.026288 1.923657 156 V 1.045600 2.040156 157 V 1.051124 2.166008 158 V 1.073303 1.918274 159 V 1.081485 2.164989 160 V 1.110529 2.044479 161 V 1.119114 2.151364 162 V 1.146089 2.584122 163 V 1.167189 2.693696 164 V 1.169106 2.231140 165 V 1.171857 2.471761 166 V 1.176545 2.112605 167 V 1.180756 2.154909 168 V 1.209331 2.331495 169 V 1.211262 2.385404 170 V 1.231229 2.314056 171 V 1.288824 2.551038 172 V 1.322335 2.630462 173 V 1.334189 2.408019 174 V 1.349201 2.379997 175 V 1.349794 2.430754 176 V 1.371913 2.827890 177 V 1.377712 2.560434 178 V 1.437749 2.834228 179 V 1.442419 2.509922 180 V 1.463019 2.193037 181 V 1.473601 2.575821 182 V 1.520150 2.402547 183 V 1.556354 2.552204 184 V 1.575018 2.913809 185 V 1.582979 3.219784 186 V 1.614831 2.601520 187 V 1.670308 2.681762 188 V 1.673957 2.634117 189 V 1.707926 2.733036 190 V 1.745439 2.647887 191 V 1.761811 3.057193 192 V 1.766448 2.712701 193 V 1.798330 2.964419 194 V 1.834122 2.744327 195 V 1.836489 2.733574 196 V 1.970676 3.343649 197 V 1.984122 3.279778 198 V 2.039353 3.628308 199 V 2.049261 3.808809 200 V 2.071729 4.204689 201 V 2.085969 3.930826 202 V 2.111591 3.552607 203 V 2.165111 3.787894 204 V 2.167174 4.377205 205 V 2.180554 3.851694 206 V 2.187317 4.238285 207 V 2.197237 4.024902 208 V 2.218090 3.194766 209 V 2.251357 3.755959 210 V 2.312857 3.296506 211 V 2.374705 3.874353 212 V 2.410064 3.976615 213 V 2.463257 6.142465 214 V 2.473772 3.994545 215 V 2.495057 4.001686 216 V 2.497578 3.968691 217 V 2.514774 3.715875 218 V 2.531666 4.242024 219 V 2.545994 4.068348 220 V 2.584403 5.214954 221 V 2.592071 4.276956 222 V 2.606098 4.215767 223 V 2.627185 4.326348 224 V 2.631839 4.360907 225 V 2.656745 6.156668 226 V 2.672064 5.690863 227 V 2.672882 6.152888 228 V 2.693766 4.833490 229 V 2.695530 5.008984 230 V 2.737339 5.002110 231 V 2.785121 5.289889 232 V 2.813339 6.008742 233 V 2.850620 5.794781 234 V 2.861239 4.909383 235 V 2.901879 5.712033 236 V 2.912474 5.093813 237 V 2.939814 6.208948 238 V 2.960078 5.639278 239 V 2.975046 5.409773 240 V 2.999477 5.454898 241 V 3.010547 5.422054 242 V 3.043299 4.979393 243 V 3.089197 5.646711 244 V 3.106558 5.470029 245 V 3.115006 5.096829 246 V 3.115010 5.029262 247 V 3.124128 5.211975 248 V 3.135579 5.748821 249 V 3.159244 5.318777 250 V 3.167013 5.157309 251 V 3.210628 6.027550 252 V 3.213435 5.968017 253 V 3.227248 5.519385 254 V 3.268619 5.826657 255 V 3.275963 5.209383 256 V 3.287299 5.636663 257 V 3.310437 6.079434 258 V 3.312558 5.881362 259 V 3.343229 5.705622 260 V 3.347102 5.741225 261 V 3.371422 5.565561 262 V 3.392665 5.687737 263 V 3.403626 5.354843 264 V 3.427502 5.724854 265 V 3.428161 6.508801 266 V 3.436592 5.644038 267 V 3.441610 6.362585 268 V 3.475598 5.702667 269 V 3.490340 5.347887 270 V 3.525313 5.772229 271 V 3.534242 5.993387 272 V 3.566795 6.182892 273 V 3.571013 5.836132 274 V 3.589272 5.939596 275 V 3.604164 5.565436 276 V 3.615452 5.965942 277 V 3.639206 6.040188 278 V 3.697323 6.306332 279 V 3.718344 6.248711 280 V 3.749157 6.151062 281 V 3.751524 6.067560 282 V 3.765965 6.008575 283 V 3.799260 5.940953 284 V 3.810749 6.111316 285 V 3.872560 5.936116 286 V 3.974496 6.105200 287 V 3.982028 6.068364 288 V 4.036952 6.238513 289 V 4.067229 6.277435 290 V 4.109838 6.570833 291 V 4.151755 6.590374 292 V 4.154148 6.613780 293 V 4.377454 6.829943 294 V 4.427896 7.004986 295 V 4.461790 7.425809 296 V 4.554028 7.361857 297 V 4.614859 7.680461 298 V 4.882451 8.276364 299 V 5.099635 8.343293 300 V 23.476191 60.276800 301 V 23.703040 60.292632 302 V 23.786154 60.344471 303 V 23.835072 60.405775 304 V 23.844996 60.367795 305 V 23.859951 60.400625 306 V 23.917097 60.376984 307 V 24.036689 60.492785 308 V 24.037854 60.487743 Total kinetic energy from orbitals= 3.478217425005D+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: C9H11(+1) 2-phenyl propyl cation Storage needed: 287972 in NPA, 383278 in NBO (********** available) GSVD: LWork= 44289 too small for GESVD, short by 56673 words or 56673 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99920 -10.19927 2 C 1 S Val( 2S) 1.09089 -0.43369 3 C 1 S Ryd( 4S) 0.00062 0.85861 4 C 1 S Ryd( 3S) 0.00007 0.52020 5 C 1 S Ryd( 5S) 0.00000 23.04216 6 C 1 px Val( 2p) 1.22058 -0.28854 7 C 1 px Ryd( 4p) 0.00054 0.38389 8 C 1 px Ryd( 3p) 0.00014 0.27157 9 C 1 px Ryd( 5p) 0.00002 2.85630 10 C 1 py Val( 2p) 1.13326 -0.27776 11 C 1 py Ryd( 4p) 0.00278 0.44023 12 C 1 py Ryd( 3p) 0.00027 0.34353 13 C 1 py Ryd( 5p) 0.00006 2.96072 14 C 1 pz Val( 2p) 1.19241 -0.28216 15 C 1 pz Ryd( 4p) 0.00298 0.47922 16 C 1 pz Ryd( 3p) 0.00016 0.28242 17 C 1 pz Ryd( 5p) 0.00004 2.89263 18 C 1 dxy Ryd( 3d) 0.00047 1.23442 19 C 1 dxy Ryd( 4d) 0.00008 2.79204 20 C 1 dxz Ryd( 3d) 0.00112 1.36189 21 C 1 dxz Ryd( 4d) 0.00005 2.92597 22 C 1 dyz Ryd( 3d) 0.00216 1.60730 23 C 1 dyz Ryd( 4d) 0.00005 3.17365 24 C 1 dx2y2 Ryd( 3d) 0.00193 1.52526 25 C 1 dx2y2 Ryd( 4d) 0.00010 3.12484 26 C 1 dz2 Ryd( 3d) 0.00067 1.31996 27 C 1 dz2 Ryd( 4d) 0.00012 2.95069 28 C 2 S Cor( 1S) 1.99911 -10.29173 29 C 2 S Val( 2S) 0.93590 -0.39518 30 C 2 S Ryd( 3S) 0.00043 0.96463 31 C 2 S Ryd( 4S) 0.00014 1.99491 32 C 2 S Ryd( 5S) 0.00001 20.77184 33 C 2 px Val( 2p) 0.60760 -0.30209 34 C 2 px Ryd( 3p) 0.00049 0.35839 35 C 2 px Ryd( 4p) 0.00026 0.88750 36 C 2 px Ryd( 5p) 0.00005 2.03757 37 C 2 py Val( 2p) 1.03605 -0.26107 38 C 2 py Ryd( 3p) 0.00575 0.81438 39 C 2 py Ryd( 4p) 0.00017 1.16303 40 C 2 py Ryd( 5p) 0.00005 2.64009 41 C 2 pz Val( 2p) 1.03092 -0.24146 42 C 2 pz Ryd( 3p) 0.00198 0.54883 43 C 2 pz Ryd( 4p) 0.00038 1.02658 44 C 2 pz Ryd( 5p) 0.00004 2.89791 45 C 2 dxy Ryd( 3d) 0.00020 1.67458 46 C 2 dxy Ryd( 4d) 0.00014 2.52862 47 C 2 dxz Ryd( 3d) 0.00073 1.66856 48 C 2 dxz Ryd( 4d) 0.00006 2.60896 49 C 2 dyz Ryd( 3d) 0.00057 1.95780 50 C 2 dyz Ryd( 4d) 0.00065 3.46334 51 C 2 dx2y2 Ryd( 3d) 0.00065 1.87599 52 C 2 dx2y2 Ryd( 4d) 0.00013 2.81972 53 C 2 dz2 Ryd( 3d) 0.00073 1.91263 54 C 2 dz2 Ryd( 4d) 0.00084 3.11307 55 C 3 S Cor( 1S) 1.99920 -10.19927 56 C 3 S Val( 2S) 1.09089 -0.43369 57 C 3 S Ryd( 4S) 0.00062 0.85861 58 C 3 S Ryd( 3S) 0.00007 0.52020 59 C 3 S Ryd( 5S) 0.00000 23.04216 60 C 3 px Val( 2p) 1.22058 -0.28854 61 C 3 px Ryd( 4p) 0.00054 0.38389 62 C 3 px Ryd( 3p) 0.00014 0.27157 63 C 3 px Ryd( 5p) 0.00002 2.85630 64 C 3 py Val( 2p) 1.13326 -0.27776 65 C 3 py Ryd( 4p) 0.00278 0.44023 66 C 3 py Ryd( 3p) 0.00027 0.34353 67 C 3 py Ryd( 5p) 0.00006 2.96072 68 C 3 pz Val( 2p) 1.19241 -0.28216 69 C 3 pz Ryd( 4p) 0.00298 0.47922 70 C 3 pz Ryd( 3p) 0.00016 0.28242 71 C 3 pz Ryd( 5p) 0.00004 2.89263 72 C 3 dxy Ryd( 3d) 0.00047 1.23442 73 C 3 dxy Ryd( 4d) 0.00008 2.79204 74 C 3 dxz Ryd( 3d) 0.00112 1.36189 75 C 3 dxz Ryd( 4d) 0.00005 2.92597 76 C 3 dyz Ryd( 3d) 0.00216 1.60730 77 C 3 dyz Ryd( 4d) 0.00005 3.17365 78 C 3 dx2y2 Ryd( 3d) 0.00193 1.52526 79 C 3 dx2y2 Ryd( 4d) 0.00010 3.12484 80 C 3 dz2 Ryd( 3d) 0.00067 1.31996 81 C 3 dz2 Ryd( 4d) 0.00012 2.95069 82 H 4 S Val( 1S) 0.76315 -0.12183 83 H 4 S Ryd( 2S) 0.00058 0.71627 84 H 4 S Ryd( 3S) 0.00010 1.79917 85 H 4 px Ryd( 2p) 0.00014 1.92314 86 H 4 py Ryd( 2p) 0.00024 2.48089 87 H 4 pz Ryd( 2p) 0.00014 2.10569 88 H 5 S Val( 1S) 0.72166 -0.13368 89 H 5 S Ryd( 2S) 0.00078 0.77062 90 H 5 S Ryd( 3S) 0.00011 1.74240 91 H 5 px Ryd( 2p) 0.00021 2.54703 92 H 5 py Ryd( 2p) 0.00012 1.88802 93 H 5 pz Ryd( 2p) 0.00014 1.88077 94 H 6 S Val( 1S) 0.74388 -0.12381 95 H 6 S Ryd( 2S) 0.00078 0.81149 96 H 6 S Ryd( 3S) 0.00010 1.69832 97 H 6 px Ryd( 2p) 0.00013 2.06214 98 H 6 py Ryd( 2p) 0.00009 1.93313 99 H 6 pz Ryd( 2p) 0.00022 2.44087 100 C 7 S Cor( 1S) 1.99885 -10.22513 101 C 7 S Val( 2S) 0.88593 -0.32225 102 C 7 S Ryd( 3S) 0.00073 0.85778 103 C 7 S Ryd( 4S) 0.00009 1.76803 104 C 7 S Ryd( 5S) 0.00001 20.59257 105 C 7 px Val( 2p) 1.05991 -0.29899 106 C 7 px Ryd( 4p) 0.00033 0.35852 107 C 7 px Ryd( 3p) 0.00023 0.16221 108 C 7 px Ryd( 5p) 0.00000 2.68348 109 C 7 py Val( 2p) 1.11170 -0.26398 110 C 7 py Ryd( 4p) 0.00638 1.00185 111 C 7 py Ryd( 3p) 0.00116 0.42917 112 C 7 py Ryd( 5p) 0.00017 3.43873 113 C 7 pz Val( 2p) 1.11052 -0.27303 114 C 7 pz Ryd( 4p) 0.00681 0.90498 115 C 7 pz Ryd( 3p) 0.00070 0.61510 116 C 7 pz Ryd( 5p) 0.00010 3.28766 117 C 7 dxy Ryd( 3d) 0.00030 1.07073 118 C 7 dxy Ryd( 4d) 0.00018 3.18401 119 C 7 dxz Ryd( 3d) 0.00051 1.04696 120 C 7 dxz Ryd( 4d) 0.00004 3.17602 121 C 7 dyz Ryd( 3d) 0.00075 1.91472 122 C 7 dyz Ryd( 4d) 0.00084 3.65670 123 C 7 dx2y2 Ryd( 3d) 0.00099 1.77329 124 C 7 dx2y2 Ryd( 4d) 0.00024 3.36921 125 C 7 dz2 Ryd( 3d) 0.00103 1.86618 126 C 7 dz2 Ryd( 4d) 0.00061 3.58539 127 C 8 S Cor( 1S) 1.99909 -10.21978 128 C 8 S Val( 2S) 0.95200 -0.35012 129 C 8 S Ryd( 4S) 0.00109 1.07302 130 C 8 S Ryd( 3S) 0.00013 0.68972 131 C 8 S Ryd( 5S) 0.00001 21.41235 132 C 8 px Val( 2p) 0.87609 -0.28688 133 C 8 px Ryd( 4p) 0.00064 0.38573 134 C 8 px Ryd( 3p) 0.00034 0.21407 135 C 8 px Ryd( 5p) 0.00001 2.62525 136 C 8 py Val( 2p) 1.12832 -0.22368 137 C 8 py Ryd( 4p) 0.00502 0.85313 138 C 8 py Ryd( 3p) 0.00020 0.34872 139 C 8 py Ryd( 5p) 0.00009 3.37923 140 C 8 pz Val( 2p) 1.09437 -0.23170 141 C 8 pz Ryd( 4p) 0.00413 0.89988 142 C 8 pz Ryd( 3p) 0.00017 0.44770 143 C 8 pz Ryd( 5p) 0.00015 3.35620 144 C 8 dxy Ryd( 3d) 0.00032 1.25225 145 C 8 dxy Ryd( 4d) 0.00005 2.78744 146 C 8 dxz Ryd( 3d) 0.00042 1.28365 147 C 8 dxz Ryd( 4d) 0.00007 2.82452 148 C 8 dyz Ryd( 3d) 0.00081 1.98564 149 C 8 dyz Ryd( 4d) 0.00076 3.43745 150 C 8 dx2y2 Ryd( 3d) 0.00106 1.59891 151 C 8 dx2y2 Ryd( 4d) 0.00020 3.16126 152 C 8 dz2 Ryd( 3d) 0.00090 2.19246 153 C 8 dz2 Ryd( 4d) 0.00027 3.38542 154 C 9 S Cor( 1S) 1.99915 -10.20233 155 C 9 S Val( 2S) 0.96177 -0.34298 156 C 9 S Ryd( 4S) 0.00116 1.21594 157 C 9 S Ryd( 3S) 0.00011 0.71288 158 C 9 S Ryd( 5S) 0.00001 21.00159 159 C 9 px Val( 2p) 0.96801 -0.27772 160 C 9 px Ryd( 4p) 0.00057 0.39204 161 C 9 px Ryd( 3p) 0.00022 0.19246 162 C 9 px Ryd( 5p) 0.00002 2.58570 163 C 9 py Val( 2p) 1.15912 -0.23101 164 C 9 py Ryd( 4p) 0.00671 0.91545 165 C 9 py Ryd( 3p) 0.00022 0.26295 166 C 9 py Ryd( 5p) 0.00008 3.24448 167 C 9 pz Val( 2p) 1.09463 -0.22461 168 C 9 pz Ryd( 4p) 0.00493 0.81011 169 C 9 pz Ryd( 3p) 0.00028 0.35771 170 C 9 pz Ryd( 5p) 0.00017 3.19211 171 C 9 dxy Ryd( 3d) 0.00047 1.26052 172 C 9 dxy Ryd( 4d) 0.00002 2.75037 173 C 9 dxz Ryd( 3d) 0.00024 1.31283 174 C 9 dxz Ryd( 4d) 0.00009 2.80201 175 C 9 dyz Ryd( 3d) 0.00070 2.05933 176 C 9 dyz Ryd( 4d) 0.00066 3.37314 177 C 9 dx2y2 Ryd( 3d) 0.00113 1.62823 178 C 9 dx2y2 Ryd( 4d) 0.00019 3.10334 179 C 9 dz2 Ryd( 3d) 0.00103 2.14550 180 C 9 dz2 Ryd( 4d) 0.00036 3.32116 181 C 10 S Cor( 1S) 1.99918 -10.22232 182 C 10 S Val( 2S) 0.97671 -0.36026 183 C 10 S Ryd( 3S) 0.00087 1.04091 184 C 10 S Ryd( 4S) 0.00009 1.27083 185 C 10 S Ryd( 5S) 0.00001 20.92469 186 C 10 px Val( 2p) 0.82048 -0.27934 187 C 10 px Ryd( 4p) 0.00031 0.38008 188 C 10 px Ryd( 3p) 0.00018 0.32795 189 C 10 px Ryd( 5p) 0.00002 2.44192 190 C 10 py Val( 2p) 1.04715 -0.21651 191 C 10 py Ryd( 4p) 0.00381 0.66466 192 C 10 py Ryd( 3p) 0.00042 0.45137 193 C 10 py Ryd( 5p) 0.00016 3.25866 194 C 10 pz Val( 2p) 1.18206 -0.22858 195 C 10 pz Ryd( 4p) 0.00711 0.92448 196 C 10 pz Ryd( 3p) 0.00023 0.35598 197 C 10 pz Ryd( 5p) 0.00004 3.27531 198 C 10 dxy Ryd( 3d) 0.00027 1.33762 199 C 10 dxy Ryd( 4d) 0.00009 2.83013 200 C 10 dxz Ryd( 3d) 0.00058 1.21567 201 C 10 dxz Ryd( 4d) 0.00002 2.71138 202 C 10 dyz Ryd( 3d) 0.00093 1.86455 203 C 10 dyz Ryd( 4d) 0.00038 3.29194 204 C 10 dx2y2 Ryd( 3d) 0.00127 2.06109 205 C 10 dx2y2 Ryd( 4d) 0.00021 3.15776 206 C 10 dz2 Ryd( 3d) 0.00083 1.74884 207 C 10 dz2 Ryd( 4d) 0.00061 3.27939 208 C 11 S Cor( 1S) 1.99915 -10.20233 209 C 11 S Val( 2S) 0.96177 -0.34298 210 C 11 S Ryd( 4S) 0.00116 1.21594 211 C 11 S Ryd( 3S) 0.00011 0.71288 212 C 11 S Ryd( 5S) 0.00001 21.00159 213 C 11 px Val( 2p) 0.96801 -0.27772 214 C 11 px Ryd( 4p) 0.00057 0.39204 215 C 11 px Ryd( 3p) 0.00022 0.19246 216 C 11 px Ryd( 5p) 0.00002 2.58570 217 C 11 py Val( 2p) 1.15912 -0.23101 218 C 11 py Ryd( 4p) 0.00671 0.91545 219 C 11 py Ryd( 3p) 0.00022 0.26295 220 C 11 py Ryd( 5p) 0.00008 3.24448 221 C 11 pz Val( 2p) 1.09463 -0.22461 222 C 11 pz Ryd( 4p) 0.00493 0.81011 223 C 11 pz Ryd( 3p) 0.00028 0.35771 224 C 11 pz Ryd( 5p) 0.00017 3.19211 225 C 11 dxy Ryd( 3d) 0.00047 1.26052 226 C 11 dxy Ryd( 4d) 0.00002 2.75037 227 C 11 dxz Ryd( 3d) 0.00024 1.31283 228 C 11 dxz Ryd( 4d) 0.00009 2.80201 229 C 11 dyz Ryd( 3d) 0.00070 2.05933 230 C 11 dyz Ryd( 4d) 0.00066 3.37314 231 C 11 dx2y2 Ryd( 3d) 0.00113 1.62823 232 C 11 dx2y2 Ryd( 4d) 0.00019 3.10334 233 C 11 dz2 Ryd( 3d) 0.00103 2.14550 234 C 11 dz2 Ryd( 4d) 0.00036 3.32116 235 C 12 S Cor( 1S) 1.99909 -10.21978 236 C 12 S Val( 2S) 0.95200 -0.35012 237 C 12 S Ryd( 4S) 0.00109 1.07302 238 C 12 S Ryd( 3S) 0.00013 0.68972 239 C 12 S Ryd( 5S) 0.00001 21.41235 240 C 12 px Val( 2p) 0.87609 -0.28688 241 C 12 px Ryd( 4p) 0.00064 0.38573 242 C 12 px Ryd( 3p) 0.00034 0.21407 243 C 12 px Ryd( 5p) 0.00001 2.62525 244 C 12 py Val( 2p) 1.12832 -0.22368 245 C 12 py Ryd( 4p) 0.00502 0.85313 246 C 12 py Ryd( 3p) 0.00020 0.34872 247 C 12 py Ryd( 5p) 0.00009 3.37923 248 C 12 pz Val( 2p) 1.09437 -0.23170 249 C 12 pz Ryd( 4p) 0.00413 0.89988 250 C 12 pz Ryd( 3p) 0.00017 0.44770 251 C 12 pz Ryd( 5p) 0.00015 3.35620 252 C 12 dxy Ryd( 3d) 0.00032 1.25225 253 C 12 dxy Ryd( 4d) 0.00005 2.78744 254 C 12 dxz Ryd( 3d) 0.00042 1.28365 255 C 12 dxz Ryd( 4d) 0.00007 2.82452 256 C 12 dyz Ryd( 3d) 0.00081 1.98564 257 C 12 dyz Ryd( 4d) 0.00076 3.43745 258 C 12 dx2y2 Ryd( 3d) 0.00106 1.59891 259 C 12 dx2y2 Ryd( 4d) 0.00020 3.16126 260 C 12 dz2 Ryd( 3d) 0.00090 2.19246 261 C 12 dz2 Ryd( 4d) 0.00027 3.38542 262 H 13 S Val( 1S) 0.77452 -0.11412 263 H 13 S Ryd( 2S) 0.00063 1.33219 264 H 13 S Ryd( 3S) 0.00017 1.36520 265 H 13 px Ryd( 2p) 0.00019 1.79160 266 H 13 py Ryd( 2p) 0.00038 2.69058 267 H 13 pz Ryd( 2p) 0.00012 2.50049 268 H 14 S Val( 1S) 0.75914 -0.09553 269 H 14 S Ryd( 2S) 0.00042 1.13608 270 H 14 S Ryd( 3S) 0.00015 1.63393 271 H 14 px Ryd( 2p) 0.00020 1.77281 272 H 14 py Ryd( 2p) 0.00031 2.65753 273 H 14 pz Ryd( 2p) 0.00013 2.50658 274 H 15 S Val( 1S) 0.76497 -0.09984 275 H 15 S Ryd( 2S) 0.00026 0.93562 276 H 15 S Ryd( 3S) 0.00016 1.82661 277 H 15 px Ryd( 2p) 0.00016 1.75572 278 H 15 py Ryd( 2p) 0.00005 2.39509 279 H 15 pz Ryd( 2p) 0.00040 2.74125 280 H 16 S Val( 1S) 0.75914 -0.09553 281 H 16 S Ryd( 2S) 0.00042 1.13608 282 H 16 S Ryd( 3S) 0.00015 1.63393 283 H 16 px Ryd( 2p) 0.00020 1.77281 284 H 16 py Ryd( 2p) 0.00031 2.65753 285 H 16 pz Ryd( 2p) 0.00013 2.50658 286 H 17 S Val( 1S) 0.77452 -0.11412 287 H 17 S Ryd( 2S) 0.00063 1.33219 288 H 17 S Ryd( 3S) 0.00017 1.36520 289 H 17 px Ryd( 2p) 0.00019 1.79160 290 H 17 py Ryd( 2p) 0.00038 2.69058 291 H 17 pz Ryd( 2p) 0.00012 2.50049 292 H 18 S Val( 1S) 0.76315 -0.12183 293 H 18 S Ryd( 2S) 0.00058 0.71627 294 H 18 S Ryd( 3S) 0.00010 1.79917 295 H 18 px Ryd( 2p) 0.00014 1.92314 296 H 18 py Ryd( 2p) 0.00024 2.48089 297 H 18 pz Ryd( 2p) 0.00014 2.10569 298 H 19 S Val( 1S) 0.72166 -0.13368 299 H 19 S Ryd( 2S) 0.00078 0.77062 300 H 19 S Ryd( 3S) 0.00011 1.74240 301 H 19 px Ryd( 2p) 0.00021 2.54703 302 H 19 py Ryd( 2p) 0.00012 1.88802 303 H 19 pz Ryd( 2p) 0.00014 1.88077 304 H 20 S Val( 1S) 0.74388 -0.12381 305 H 20 S Ryd( 2S) 0.00078 0.81149 306 H 20 S Ryd( 3S) 0.00010 1.69832 307 H 20 px Ryd( 2p) 0.00013 2.06214 308 H 20 py Ryd( 2p) 0.00009 1.93313 309 H 20 pz Ryd( 2p) 0.00022 2.44087 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 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 Population inversion found on atom C 12 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.65075 1.99920 4.63714 0.01441 6.65075 C 2 0.37599 1.99911 3.61047 0.01443 5.62401 C 3 -0.65075 1.99920 4.63714 0.01441 6.65075 H 4 0.23565 0.00000 0.76315 0.00120 0.76435 H 5 0.27699 0.00000 0.72166 0.00135 0.72301 H 6 0.25480 0.00000 0.74388 0.00132 0.74520 C 7 -0.18910 1.99885 4.16807 0.02218 6.18910 C 8 -0.06671 1.99909 4.05077 0.01686 6.06671 C 9 -0.20205 1.99915 4.18353 0.01937 6.20205 C 10 -0.04403 1.99918 4.02640 0.01845 6.04403 C 11 -0.20205 1.99915 4.18353 0.01937 6.20205 C 12 -0.06671 1.99909 4.05077 0.01686 6.06671 H 13 0.22399 0.00000 0.77452 0.00149 0.77601 H 14 0.23965 0.00000 0.75914 0.00121 0.76035 H 15 0.23401 0.00000 0.76497 0.00102 0.76599 H 16 0.23965 0.00000 0.75914 0.00121 0.76035 H 17 0.22399 0.00000 0.77452 0.00149 0.77601 H 18 0.23565 0.00000 0.76315 0.00120 0.76435 H 19 0.27699 0.00000 0.72166 0.00135 0.72301 H 20 0.25480 0.00000 0.74388 0.00132 0.74520 ======================================================================= * Total * 1.00000 17.99202 45.83747 0.17052 64.00000 Natural Population -------------------------------------------------------- Core 17.99202 ( 99.9556% of 18) Valence 45.83747 ( 99.6467% of 46) Natural Minimal Basis 63.82948 ( 99.7336% of 64) Natural Rydberg Basis 0.17052 ( 0.2664% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.55)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.94)2p( 2.67)3p( 0.01) C 3 [core]2S( 1.09)2p( 3.55)3d( 0.01)4p( 0.01) H 4 1S( 0.76) H 5 1S( 0.72) H 6 1S( 0.74) C 7 [core]2S( 0.89)2p( 3.28)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.10)4p( 0.01) C 9 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 10 [core]2S( 0.98)2p( 3.05)4p( 0.01) C 11 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 12 [core]2S( 0.95)2p( 3.10)4p( 0.01) H 13 1S( 0.77) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) H 17 1S( 0.77) H 18 1S( 0.76) H 19 1S( 0.72) H 20 1S( 0.74) 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 60.43639 3.56361 9 20 0 3 3 4 0.52 2(2) 1.90 60.43639 3.56361 9 20 0 3 3 4 0.52 3(1) 1.80 60.43639 3.56361 9 20 0 3 3 4 0.52 4(2) 1.80 60.43639 3.56361 9 20 0 3 3 4 0.52 5(1) 1.70 60.43639 3.56361 9 20 0 3 3 4 0.52 6(2) 1.70 60.43639 3.56361 9 20 0 3 3 4 0.52 7(1) 1.60 61.78815 2.21185 9 22 0 1 1 4 0.38 8(2) 1.60 61.78815 2.21185 9 22 0 1 1 4 0.38 9(1) 1.50 61.66123 2.33877 9 22 0 1 1 4 0.52 10(2) 1.50 61.78815 2.21185 9 22 0 1 1 4 0.38 11(3) 1.50 61.66123 2.33877 9 22 0 1 1 4 0.52 12(4) 1.50 61.66123 2.33877 9 22 0 1 1 4 0.52 13(5) 1.50 61.78815 2.21185 9 22 0 1 1 4 0.38 14(1) 1.60 61.78815 2.21185 9 22 0 1 1 4 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 17.99202 ( 99.956% of 18) Valence Lewis 43.79612 ( 95.209% of 46) ================== ============================ Total Lewis 61.78815 ( 96.544% of 64) ----------------------------------------------------- Valence non-Lewis 2.10123 ( 3.283% of 64) Rydberg non-Lewis 0.11062 ( 0.173% of 64) ================== ============================ Total non-Lewis 2.21185 ( 3.456% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98191) BD ( 1) C 1 - C 2 ( 49.15%) 0.7011* C 1 s( 30.48%)p 2.28( 69.35%)d 0.01( 0.17%) 0.0003 0.5518 0.0174 -0.0004 0.0001 0.0175 -0.0050 0.0023 0.0010 0.6834 -0.0119 -0.0121 -0.0002 0.4752 -0.0066 -0.0047 0.0007 0.0007 -0.0004 -0.0011 0.0006 0.0333 -0.0009 -0.0247 0.0005 -0.0021 -0.0001 ( 50.85%) 0.7131* C 2 s( 31.82%)p 2.14( 68.14%)d 0.00( 0.05%) -0.0001 0.5641 0.0010 0.0004 -0.0006 0.0142 -0.0015 0.0005 0.0002 -0.7068 -0.0052 0.0020 -0.0006 -0.4260 0.0066 0.0022 0.0009 -0.0003 0.0002 -0.0010 -0.0006 0.0111 -0.0082 -0.0154 -0.0018 -0.0005 0.0052 2. (1.98179) BD ( 1) C 1 - H 18 ( 61.69%) 0.7854* C 1 s( 24.95%)p 3.00( 74.95%)d 0.00( 0.10%) 0.0001 -0.4995 0.0010 0.0001 0.0001 -0.2863 0.0000 -0.0027 -0.0010 0.7010 -0.0050 0.0033 -0.0007 -0.4190 -0.0212 0.0065 -0.0007 0.0106 0.0033 -0.0111 -0.0007 0.0242 0.0019 0.0107 0.0020 -0.0031 0.0027 ( 38.31%) 0.6189* H 18 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0002 0.0055 -0.0139 0.0057 3. (1.92832) BD ( 1) C 1 - H 19 ( 62.77%) 0.7923* C 1 s( 21.41%)p 3.66( 78.46%)d 0.01( 0.13%) 0.0002 -0.4626 0.0086 0.0005 0.0002 0.8284 0.0061 0.0047 0.0010 0.1668 -0.0184 0.0023 -0.0002 0.2646 -0.0071 0.0016 -0.0004 0.0032 -0.0051 -0.0113 -0.0022 -0.0016 0.0009 -0.0294 -0.0012 0.0163 -0.0011 ( 37.23%) 0.6101* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0001 -0.0139 -0.0040 -0.0057 4. (1.96380) BD ( 1) C 1 - H 20 ( 62.32%) 0.7894* C 1 s( 23.15%)p 3.31( 76.74%)d 0.00( 0.11%) 0.0001 -0.4811 0.0060 -0.0010 -0.0002 -0.4792 -0.0029 -0.0037 -0.0007 -0.1049 -0.0227 0.0047 0.0001 0.7254 0.0032 0.0033 -0.0011 -0.0130 0.0026 0.0229 0.0028 0.0125 0.0001 -0.0032 -0.0037 -0.0141 -0.0022 ( 37.68%) 0.6139* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0003 0.0073 0.0007 -0.0137 5. (1.98191) BD ( 1) C 2 - C 3 ( 50.85%) 0.7131* C 2 s( 31.82%)p 2.14( 68.14%)d 0.00( 0.05%) -0.0001 0.5641 0.0010 0.0004 -0.0006 -0.0142 0.0015 -0.0005 -0.0002 0.7068 0.0052 -0.0020 0.0006 -0.4260 0.0066 0.0022 0.0009 -0.0003 0.0002 0.0010 0.0006 -0.0111 0.0082 -0.0154 -0.0018 -0.0005 0.0052 ( 49.15%) 0.7011* C 3 s( 30.48%)p 2.28( 69.35%)d 0.01( 0.17%) 0.0003 0.5518 0.0174 -0.0004 0.0001 -0.0175 0.0050 -0.0023 -0.0010 -0.6834 0.0119 0.0121 0.0002 0.4752 -0.0066 -0.0047 0.0007 0.0007 -0.0004 0.0011 -0.0006 -0.0333 0.0009 -0.0247 0.0005 -0.0021 -0.0001 6. (1.97662) BD ( 1) C 2 - C 7 ( 48.51%) 0.6965* C 2 s( 36.29%)p 1.75( 63.64%)d 0.00( 0.06%) 0.0001 0.6024 -0.0030 -0.0008 0.0013 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7977 0.0099 -0.0040 0.0008 0.0009 0.0009 0.0000 0.0000 0.0000 -0.0000 0.0006 -0.0035 0.0242 -0.0052 ( 51.49%) 0.7176* C 7 s( 34.32%)p 1.91( 65.60%)d 0.00( 0.08%) 0.0001 0.5858 0.0094 0.0018 -0.0008 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.8099 -0.0097 -0.0020 0.0004 0.0014 -0.0008 -0.0000 0.0000 0.0000 -0.0000 -0.0075 0.0051 0.0233 0.0124 7. (1.98179) BD ( 1) C 3 - H 4 ( 61.69%) 0.7854* C 3 s( 24.95%)p 3.00( 74.95%)d 0.00( 0.10%) -0.0001 0.4995 -0.0010 -0.0001 -0.0001 -0.2863 0.0000 -0.0027 -0.0010 0.7010 -0.0050 0.0033 -0.0007 0.4190 0.0212 -0.0065 0.0007 -0.0106 -0.0033 -0.0111 -0.0007 0.0242 0.0019 -0.0107 -0.0020 0.0031 -0.0027 ( 38.31%) 0.6189* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0002 0.0055 -0.0139 -0.0057 8. (1.92832) BD ( 1) C 3 - H 5 ( 62.77%) 0.7923* C 3 s( 21.41%)p 3.66( 78.46%)d 0.01( 0.13%) -0.0002 0.4626 -0.0086 -0.0005 -0.0002 0.8284 0.0061 0.0047 0.0010 0.1668 -0.0184 0.0023 -0.0002 -0.2646 0.0071 -0.0016 0.0004 -0.0032 0.0051 -0.0113 -0.0022 -0.0016 0.0009 0.0294 0.0012 -0.0163 0.0011 ( 37.23%) 0.6101* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0001 -0.0139 -0.0040 0.0057 9. (1.96380) BD ( 1) C 3 - H 6 ( 62.32%) 0.7894* C 3 s( 23.15%)p 3.31( 76.74%)d 0.00( 0.11%) 0.0001 -0.4811 0.0060 -0.0010 -0.0002 0.4792 0.0029 0.0037 0.0007 0.1049 0.0227 -0.0047 -0.0001 0.7254 0.0032 0.0033 -0.0011 -0.0130 0.0026 -0.0229 -0.0028 -0.0125 -0.0001 -0.0032 -0.0037 -0.0141 -0.0022 ( 37.68%) 0.6139* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0003 -0.0073 -0.0007 -0.0137 10. (1.97258) BD ( 1) C 7 - C 8 ( 52.02%) 0.7213* C 7 s( 32.80%)p 2.05( 67.14%)d 0.00( 0.06%) -0.0001 0.5727 -0.0039 -0.0011 0.0002 0.0305 -0.0007 -0.0007 0.0003 0.7063 -0.0033 -0.0044 0.0011 0.4142 0.0097 0.0025 0.0004 0.0021 0.0005 0.0004 0.0006 0.0068 0.0125 -0.0186 -0.0047 0.0035 -0.0056 ( 47.98%) 0.6926* C 8 s( 34.16%)p 1.92( 65.75%)d 0.00( 0.10%) 0.0000 0.5844 0.0008 -0.0019 0.0016 -0.0459 -0.0007 0.0006 -0.0000 -0.6815 -0.0076 0.0082 -0.0014 -0.4365 0.0168 0.0028 0.0019 0.0028 0.0001 0.0008 0.0006 0.0133 0.0094 -0.0259 0.0009 -0.0001 -0.0047 11. (1.97258) BD ( 1) C 7 - C 12 ( 52.02%) 0.7213* C 7 s( 32.80%)p 2.05( 67.14%)d 0.00( 0.06%) -0.0001 0.5727 -0.0039 -0.0011 0.0002 -0.0305 0.0007 0.0007 -0.0003 -0.7063 0.0033 0.0044 -0.0011 0.4142 0.0097 0.0025 0.0004 0.0021 0.0005 -0.0004 -0.0006 -0.0068 -0.0125 -0.0186 -0.0047 0.0035 -0.0056 ( 47.98%) 0.6926* C 12 s( 34.16%)p 1.92( 65.75%)d 0.00( 0.10%) 0.0000 0.5844 0.0008 -0.0019 0.0016 0.0459 0.0007 -0.0006 0.0000 0.6815 0.0076 -0.0082 0.0014 -0.4365 0.0168 0.0028 0.0019 0.0028 0.0001 -0.0008 -0.0006 -0.0133 -0.0094 -0.0259 0.0009 -0.0001 -0.0047 12. (1.98055) BD ( 1) C 8 - C 9 ( 50.39%) 0.7099* C 8 s( 36.56%)p 1.73( 63.35%)d 0.00( 0.10%) -0.0000 -0.6043 0.0191 -0.0002 -0.0000 -0.0093 0.0023 -0.0003 0.0000 -0.0090 0.0391 -0.0050 0.0016 -0.7947 0.0142 0.0071 -0.0023 -0.0011 0.0008 -0.0003 -0.0001 0.0069 -0.0016 0.0109 -0.0080 -0.0259 -0.0075 ( 49.61%) 0.7043* C 9 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.12%) -0.0001 -0.5973 0.0124 -0.0015 -0.0004 0.0014 0.0025 -0.0004 0.0001 -0.0238 0.0415 -0.0038 0.0019 0.7995 -0.0157 -0.0107 0.0019 -0.0016 0.0011 -0.0008 0.0001 -0.0061 0.0016 0.0119 -0.0082 -0.0294 -0.0067 13. (1.64374) BD ( 2) C 8 - C 9 ( 46.80%) 0.6841* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0043 -0.0001 0.0002 0.0000 0.9974 0.0082 0.0156 0.0021 -0.0659 -0.0006 -0.0011 -0.0003 -0.0077 0.0005 -0.0005 0.0003 -0.0123 0.0025 0.0163 0.0064 -0.0004 -0.0008 -0.0007 -0.0000 -0.0003 -0.0001 ( 53.20%) 0.7294* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0006 -0.0000 0.0005 0.0000 0.9974 0.0105 0.0115 0.0028 -0.0667 -0.0009 -0.0008 -0.0000 -0.0041 0.0001 -0.0001 -0.0001 -0.0157 0.0012 -0.0154 -0.0036 0.0013 0.0001 -0.0024 0.0003 0.0000 0.0001 14. (1.97817) BD ( 1) C 8 - H 17 ( 61.23%) 0.7825* C 8 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.05%) -0.0004 0.5397 0.0146 0.0009 -0.0014 0.0472 0.0000 0.0009 -0.0002 0.7279 0.0045 0.0021 -0.0016 -0.4191 -0.0153 0.0006 0.0008 0.0019 0.0005 -0.0011 -0.0005 -0.0143 -0.0078 -0.0119 -0.0050 0.0013 -0.0056 ( 38.77%) 0.6227* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0002 -0.0016 -0.0192 0.0086 15. (1.98097) BD ( 1) C 9 - C 10 ( 50.22%) 0.7087* C 9 s( 34.73%)p 1.88( 65.16%)d 0.00( 0.11%) 0.0001 0.5892 -0.0120 -0.0022 -0.0004 -0.0438 -0.0007 0.0008 -0.0001 -0.6865 -0.0069 0.0111 -0.0003 0.4198 -0.0442 -0.0017 -0.0017 0.0040 -0.0004 -0.0007 -0.0007 -0.0127 -0.0090 -0.0287 0.0020 -0.0006 -0.0051 ( 49.78%) 0.7055* C 10 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.11%) 0.0000 0.5956 -0.0103 -0.0006 0.0002 0.0487 -0.0022 -0.0006 -0.0001 0.7043 -0.0329 -0.0079 -0.0016 -0.3789 -0.0281 0.0088 -0.0008 0.0031 -0.0001 -0.0013 -0.0005 -0.0194 -0.0072 -0.0233 0.0004 0.0075 -0.0076 16. (1.97805) BD ( 1) C 9 - H 16 ( 62.03%) 0.7876* C 9 s( 29.46%)p 2.39( 70.50%)d 0.00( 0.04%) -0.0004 0.5424 0.0197 0.0005 -0.0001 0.0504 0.0011 0.0003 -0.0001 0.7217 0.0169 0.0039 -0.0021 0.4257 0.0092 0.0023 -0.0005 0.0015 0.0007 0.0009 0.0006 0.0135 0.0083 -0.0116 -0.0044 -0.0039 -0.0020 ( 37.97%) 0.6162* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0009 -0.0012 -0.0180 -0.0099 17. (1.98097) BD ( 1) C 10 - C 11 ( 49.78%) 0.7055* C 10 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.11%) 0.0000 0.5956 -0.0103 -0.0006 0.0002 -0.0487 0.0022 0.0006 0.0001 -0.7043 0.0329 0.0079 0.0016 -0.3789 -0.0281 0.0088 -0.0008 0.0031 -0.0001 0.0013 0.0005 0.0194 0.0072 -0.0233 0.0004 0.0075 -0.0076 ( 50.22%) 0.7087* C 11 s( 34.73%)p 1.88( 65.16%)d 0.00( 0.11%) 0.0001 0.5892 -0.0120 -0.0022 -0.0004 0.0438 0.0007 -0.0008 0.0001 0.6865 0.0069 -0.0111 0.0003 0.4198 -0.0442 -0.0017 -0.0017 0.0040 -0.0004 0.0007 0.0007 0.0127 0.0090 -0.0287 0.0020 -0.0006 -0.0051 18. (1.97993) BD ( 1) C 10 - H 15 ( 61.72%) 0.7856* C 10 s( 28.89%)p 2.46( 71.06%)d 0.00( 0.05%) -0.0004 0.5372 0.0166 0.0009 -0.0004 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8427 0.0201 0.0058 0.0001 -0.0004 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0029 0.0016 0.0206 0.0092 ( 38.28%) 0.6187* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0005 0.0007 -0.0000 -0.0000 -0.0204 19. (1.98055) BD ( 1) C 11 - C 12 ( 49.61%) 0.7043* C 11 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.12%) 0.0001 0.5973 -0.0124 0.0015 0.0004 0.0014 0.0025 -0.0004 0.0001 -0.0238 0.0415 -0.0038 0.0019 -0.7995 0.0157 0.0107 -0.0019 0.0016 -0.0011 -0.0008 0.0001 -0.0061 0.0016 -0.0119 0.0082 0.0294 0.0067 ( 50.39%) 0.7099* C 12 s( 36.56%)p 1.73( 63.35%)d 0.00( 0.10%) 0.0000 0.6043 -0.0191 0.0002 0.0000 -0.0093 0.0023 -0.0003 0.0000 -0.0090 0.0391 -0.0050 0.0016 0.7947 -0.0142 -0.0071 0.0023 0.0011 -0.0008 -0.0003 -0.0001 0.0069 -0.0016 -0.0109 0.0080 0.0259 0.0075 20. (1.64374) BD ( 2) C 11 - C 12 ( 53.20%) 0.7294* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0006 0.0000 -0.0005 -0.0000 0.9974 0.0105 0.0115 0.0028 -0.0667 -0.0009 -0.0008 -0.0000 0.0041 -0.0001 0.0001 0.0001 0.0157 -0.0012 -0.0154 -0.0036 0.0013 0.0001 0.0024 -0.0003 -0.0000 -0.0001 ( 46.80%) 0.6841* C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0043 0.0001 -0.0002 -0.0000 0.9974 0.0082 0.0156 0.0021 -0.0659 -0.0006 -0.0011 -0.0003 0.0077 -0.0005 0.0005 -0.0003 0.0123 -0.0025 0.0163 0.0064 -0.0004 -0.0008 0.0007 0.0000 0.0003 0.0001 21. (1.97805) BD ( 1) C 11 - H 14 ( 62.03%) 0.7876* C 11 s( 29.46%)p 2.39( 70.50%)d 0.00( 0.04%) 0.0004 -0.5424 -0.0197 -0.0005 0.0001 0.0504 0.0011 0.0003 -0.0001 0.7217 0.0169 0.0039 -0.0021 -0.4257 -0.0092 -0.0023 0.0005 -0.0015 -0.0007 0.0009 0.0006 0.0135 0.0083 0.0116 0.0044 0.0039 0.0020 ( 37.97%) 0.6162* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0009 -0.0012 -0.0180 0.0099 22. (1.97817) BD ( 1) C 12 - H 13 ( 61.23%) 0.7825* C 12 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.05%) 0.0004 -0.5397 -0.0146 -0.0009 0.0014 0.0472 0.0000 0.0009 -0.0002 0.7279 0.0045 0.0021 -0.0016 0.4191 0.0153 -0.0006 -0.0008 -0.0019 -0.0005 -0.0011 -0.0005 -0.0143 -0.0078 0.0119 0.0050 -0.0013 0.0056 ( 38.77%) 0.6227* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0002 -0.0016 -0.0192 -0.0086 23. (1.99920) CR ( 1) C 1 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 -0.0004 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 24. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -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 25. (1.99920) CR ( 1) C 3 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 0.0004 -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 26. (1.99885) CR ( 1) C 7 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 0.0000 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 27. (1.99909) 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 0.0003 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 28. (1.99915) CR ( 1) C 9 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 0.0003 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 29. (1.99918) CR ( 1) C 10 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 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99915) CR ( 1) C 11 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 -0.0003 -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 31. (1.99909) CR ( 1) C 12 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 -0.0003 -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 32. (0.60762) LP*( 1) C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9994 -0.0156 0.0081 0.0009 0.0200 0.0026 0.0023 0.0019 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0192 0.0061 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0000 33. (1.05981) LP ( 1) C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9990 -0.0050 0.0014 0.0004 -0.0431 -0.0003 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0115 0.0025 -0.0005 -0.0002 0.0000 0.0000 -0.0000 0.0000 34. (0.82009) LP*( 1) C 10 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9972 0.0099 0.0132 0.0039 -0.0689 -0.0005 -0.0008 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0242 0.0015 0.0015 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 35. (0.00377) RY*( 1) C 1 s( 0.43%)p99.99( 95.90%)d 8.48( 3.67%) -0.0000 0.0030 0.0647 0.0115 0.0010 -0.0004 0.0238 0.0158 -0.0032 0.0083 -0.6098 0.0089 0.0129 -0.0204 0.7651 0.0147 -0.0035 -0.0033 -0.0202 -0.0347 0.0411 0.0008 -0.0751 0.0341 -0.1179 -0.0296 -0.1086 36. (0.00070) RY*( 2) C 1 s( 0.57%)p99.99( 74.10%)d44.81( 25.33%) 0.0000 -0.0010 0.0736 0.0149 -0.0026 0.0133 -0.8023 -0.2851 -0.0814 0.0040 -0.0529 0.0616 0.0023 -0.0086 -0.0009 -0.0472 0.0206 0.1393 0.1521 0.4369 -0.0350 -0.0523 0.0347 0.0270 0.0184 0.0373 -0.1106 37. (0.00056) RY*( 3) C 1 s( 24.06%)p 2.78( 66.85%)d 0.38( 9.09%) 0.0000 0.0148 0.4869 0.0525 -0.0239 -0.0081 0.1377 0.0324 0.0060 -0.0194 -0.5752 0.1451 0.0926 -0.0179 -0.5229 -0.0000 0.1178 -0.1240 0.0570 0.0445 -0.0413 -0.0458 0.0357 0.0217 -0.0409 0.1894 -0.1648 38. (0.00029) RY*( 4) C 1 s( 11.40%)p 2.43( 27.66%)d 5.35( 60.94%) 0.0000 0.0007 -0.2044 0.2668 -0.0320 -0.0054 0.0210 -0.0798 0.0548 -0.0001 -0.1765 0.1811 -0.2960 -0.0203 -0.0469 -0.3340 0.0309 -0.3365 0.1035 0.0853 -0.0783 -0.0744 -0.0748 -0.5490 0.2296 -0.2956 0.1392 39. (0.00021) RY*( 5) C 1 s( 5.83%)p 6.31( 36.75%)d 9.86( 57.43%) 0.0000 0.0038 -0.1655 0.1755 -0.0080 -0.0039 -0.1460 -0.0509 -0.1292 -0.0350 -0.3110 -0.2716 -0.0345 -0.0070 -0.2251 0.2511 -0.2004 0.3945 -0.0913 -0.2485 0.2302 0.4273 -0.1454 -0.2118 0.1904 -0.0677 0.0782 40. (0.00014) RY*( 6) C 1 s( 10.24%)p 2.60( 26.67%)d 6.16( 63.09%) -0.0000 0.0032 0.2793 0.1525 0.0331 -0.0039 -0.1333 -0.0292 -0.0694 0.0067 0.0511 0.3583 0.0372 0.0116 0.0326 0.1905 0.2709 0.2645 -0.1606 -0.3293 0.1811 -0.3793 0.1340 -0.0016 0.0440 -0.3761 0.2978 41. (0.00008) RY*( 7) C 1 s( 41.12%)p 0.67( 27.56%)d 0.76( 31.32%) 42. (0.00006) RY*( 8) C 1 s( 11.06%)p 4.98( 55.14%)d 3.06( 33.80%) 43. (0.00004) RY*( 9) C 1 s( 5.89%)p10.00( 58.86%)d 5.99( 35.26%) 44. (0.00003) RY*(10) C 1 s( 16.83%)p 1.56( 26.23%)d 3.38( 56.94%) 45. (0.00001) RY*(11) C 1 s( 9.45%)p 8.60( 81.28%)d 0.98( 9.27%) 46. (0.00001) RY*(12) C 1 s( 0.12%)p99.99( 90.97%)d74.07( 8.91%) 47. (0.00001) RY*(13) C 1 s( 8.90%)p 8.13( 72.40%)d 2.10( 18.70%) 48. (0.00000) RY*(14) C 1 s( 0.08%)p82.63( 6.88%)d99.99( 93.03%) 49. (0.00001) RY*(15) C 1 s( 2.25%)p18.28( 41.14%)d25.16( 56.61%) 50. (0.00000) RY*(16) C 1 s( 0.02%)p99.99( 3.05%)d99.99( 96.93%) 51. (0.00000) RY*(17) C 1 s( 0.06%)p99.99( 81.69%)d99.99( 18.25%) 52. (0.00000) RY*(18) C 1 s( 16.90%)p 0.16( 2.70%)d 4.76( 80.40%) 53. (0.00001) RY*(19) C 1 s( 32.59%)p 0.53( 17.18%)d 1.54( 50.23%) 54. (0.00000) RY*(20) C 1 s( 4.32%)p 0.89( 3.83%)d21.26( 91.85%) 55. (0.00000) RY*(21) C 1 s( 97.77%)p 0.01( 1.43%)d 0.01( 0.80%) 56. (0.00000) RY*(22) C 1 s( 0.12%)p18.94( 2.24%)d99.99( 97.64%) 57. (0.00592) RY*( 1) C 2 s( 0.00%)p 1.00( 96.77%)d 0.03( 3.23%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0023 0.0148 0.0071 -0.0001 -0.0102 0.9824 0.0399 0.0238 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0083 0.0142 -0.0666 0.1662 0.0000 0.0000 0.0000 0.0000 58. (0.00189) RY*( 2) C 2 s( 0.11%)p99.99( 86.98%)d99.99( 12.91%) -0.0000 0.0092 0.0241 0.0190 -0.0079 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0075 -0.9280 0.0907 0.0198 -0.0225 -0.0116 0.0000 0.0000 0.0000 0.0000 -0.1556 0.0799 0.0040 0.3129 59. (0.00140) RY*( 3) C 2 s( 17.43%)p 1.97( 34.36%)d 2.77( 48.21%) -0.0000 -0.0101 0.4172 -0.0065 0.0068 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0107 0.3201 0.4827 -0.0899 -0.0261 -0.0322 -0.0000 0.0000 -0.0000 -0.0000 -0.2300 0.0719 0.0589 0.6472 60. (0.00099) RY*( 4) C 2 s( 0.00%)p 1.00( 48.77%)d 1.05( 51.23%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0010 0.4800 -0.4574 -0.1891 -0.0039 -0.0162 -0.1076 -0.0195 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6920 -0.0935 0.0279 0.1545 -0.0000 -0.0000 0.0000 0.0000 61. (0.00066) RY*( 5) C 2 s( 0.00%)p 1.00( 17.10%)d 4.85( 82.90%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0013 -0.1036 0.1228 0.0158 -0.0003 -0.0780 -0.3413 0.1495 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0581 0.1355 0.5319 0.7241 -0.0000 -0.0000 0.0000 0.0000 62. (0.00046) RY*( 6) C 2 s( 21.84%)p 0.13( 2.94%)d 3.44( 75.21%) -0.0000 0.0128 0.3499 0.3064 0.0449 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0005 -0.0740 0.1547 -0.0048 0.5231 -0.3779 0.0000 0.0000 0.0000 0.0000 0.3667 0.3327 -0.2373 -0.1848 63. (0.00023) RY*( 7) C 2 s( 67.95%)p 0.06( 3.91%)d 0.41( 28.14%) -0.0000 0.0046 0.6904 -0.4503 -0.0048 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0051 -0.1094 -0.0364 0.1605 -0.1805 0.0849 -0.0000 -0.0000 -0.0000 -0.0000 -0.0379 -0.2624 -0.2762 -0.3083 64. (0.00015) RY*( 8) C 2 s( 0.00%)p 1.00( 59.05%)d 0.69( 40.95%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0181 0.7108 0.1184 0.1862 0.0090 0.0678 -0.0828 -0.1571 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.3587 -0.1317 0.4463 -0.2536 0.0000 0.0000 0.0000 0.0000 65. (0.00011) RY*( 9) C 2 s( 33.20%)p 0.10( 3.41%)d 1.91( 63.40%) -0.0000 0.0062 0.1830 0.5458 0.0234 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0064 0.0298 -0.1815 -0.0139 -0.5859 0.2704 -0.0000 0.0000 -0.0000 0.0000 0.0499 0.3500 -0.3043 0.0023 66. (0.00011) RY*(10) C 2 s( 26.70%)p 0.70( 18.79%)d 2.04( 54.50%) 0.0000 -0.0063 0.3875 0.3003 -0.1632 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0149 -0.0863 -0.1597 -0.3934 0.0480 0.1533 0.0000 0.0000 -0.0000 0.0000 0.1040 -0.2247 0.6647 -0.1268 67. (0.00012) RY*(11) C 2 s( 0.00%)p 1.00( 57.82%)d 0.73( 42.18%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0076 -0.3182 -0.0733 -0.1459 0.0124 0.0534 0.5395 -0.3952 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.1884 -0.1119 0.6039 -0.0958 -0.0000 -0.0000 -0.0000 -0.0000 68. (0.00008) RY*(12) C 2 s( 0.53%)p 5.69( 3.04%)d99.99( 96.43%) 69. (0.00007) RY*(13) C 2 s( 0.00%)p 1.00( 61.92%)d 0.61( 38.08%) 70. (0.00005) RY*(14) C 2 s( 6.39%)p 6.30( 40.25%)d 8.36( 53.36%) 71. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 90.14%)d 0.11( 9.86%) 72. (0.00001) RY*(16) C 2 s( 0.00%)p 1.00( 2.48%)d39.35( 97.52%) 73. (0.00000) RY*(17) C 2 s( 94.81%)p 0.02( 2.11%)d 0.03( 3.08%) 74. (0.00001) RY*(18) C 2 s( 4.57%)p17.36( 79.29%)d 3.53( 16.14%) 75. (0.00000) RY*(19) C 2 s( 4.07%)p 4.19( 17.05%)d19.38( 78.88%) 76. (0.00000) RY*(20) C 2 s( 22.48%)p 0.35( 7.92%)d 3.10( 69.61%) 77. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 75.13%)d 0.33( 24.87%) 78. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 90.91%)d 0.10( 9.09%) 79. (0.00377) RY*( 1) C 3 s( 0.43%)p99.99( 95.90%)d 8.48( 3.67%) -0.0000 0.0030 0.0647 0.0115 0.0010 0.0004 -0.0238 -0.0158 0.0032 -0.0083 0.6098 -0.0089 -0.0129 -0.0204 0.7651 0.0147 -0.0035 -0.0033 -0.0202 0.0347 -0.0411 -0.0008 0.0751 0.0341 -0.1179 -0.0296 -0.1086 80. (0.00070) RY*( 2) C 3 s( 0.57%)p99.99( 74.10%)d44.81( 25.33%) 0.0000 -0.0010 0.0736 0.0149 -0.0026 -0.0133 0.8023 0.2851 0.0814 -0.0040 0.0529 -0.0616 -0.0023 -0.0086 -0.0009 -0.0472 0.0206 0.1393 0.1521 -0.4369 0.0350 0.0523 -0.0347 0.0270 0.0184 0.0373 -0.1106 81. (0.00056) RY*( 3) C 3 s( 24.06%)p 2.78( 66.85%)d 0.38( 9.09%) 0.0000 0.0148 0.4869 0.0525 -0.0239 0.0081 -0.1377 -0.0324 -0.0060 0.0194 0.5752 -0.1451 -0.0926 -0.0179 -0.5229 -0.0000 0.1178 -0.1240 0.0570 -0.0445 0.0413 0.0458 -0.0357 0.0217 -0.0409 0.1894 -0.1648 82. (0.00029) RY*( 4) C 3 s( 11.40%)p 2.43( 27.66%)d 5.35( 60.94%) 0.0000 0.0007 -0.2044 0.2668 -0.0320 0.0054 -0.0210 0.0798 -0.0548 0.0001 0.1765 -0.1811 0.2960 -0.0203 -0.0469 -0.3340 0.0309 -0.3365 0.1035 -0.0853 0.0783 0.0744 0.0748 -0.5490 0.2296 -0.2956 0.1392 83. (0.00021) RY*( 5) C 3 s( 5.83%)p 6.31( 36.75%)d 9.86( 57.43%) 0.0000 0.0038 -0.1655 0.1755 -0.0080 0.0039 0.1460 0.0509 0.1292 0.0350 0.3110 0.2716 0.0345 -0.0070 -0.2251 0.2511 -0.2004 0.3945 -0.0913 0.2485 -0.2302 -0.4273 0.1454 -0.2118 0.1904 -0.0677 0.0782 84. (0.00014) RY*( 6) C 3 s( 10.24%)p 2.60( 26.67%)d 6.16( 63.09%) -0.0000 0.0032 0.2793 0.1525 0.0331 0.0039 0.1333 0.0292 0.0694 -0.0067 -0.0511 -0.3583 -0.0372 0.0116 0.0326 0.1905 0.2709 0.2645 -0.1606 0.3293 -0.1811 0.3793 -0.1340 -0.0016 0.0440 -0.3761 0.2978 85. (0.00008) RY*( 7) C 3 s( 41.12%)p 0.67( 27.56%)d 0.76( 31.32%) 86. (0.00006) RY*( 8) C 3 s( 11.06%)p 4.98( 55.14%)d 3.06( 33.80%) 87. (0.00004) RY*( 9) C 3 s( 5.89%)p10.00( 58.86%)d 5.99( 35.26%) 88. (0.00003) RY*(10) C 3 s( 16.83%)p 1.56( 26.23%)d 3.38( 56.94%) 89. (0.00001) RY*(11) C 3 s( 9.45%)p 8.60( 81.28%)d 0.98( 9.27%) 90. (0.00001) RY*(12) C 3 s( 0.12%)p99.99( 90.97%)d74.07( 8.91%) 91. (0.00001) RY*(13) C 3 s( 8.90%)p 8.13( 72.40%)d 2.10( 18.70%) 92. (0.00000) RY*(14) C 3 s( 0.08%)p82.63( 6.88%)d99.99( 93.03%) 93. (0.00001) RY*(15) C 3 s( 2.25%)p18.28( 41.14%)d25.16( 56.61%) 94. (0.00000) RY*(16) C 3 s( 0.02%)p99.99( 3.05%)d99.99( 96.93%) 95. (0.00000) RY*(17) C 3 s( 0.06%)p99.99( 81.69%)d99.99( 18.25%) 96. (0.00000) RY*(18) C 3 s( 16.90%)p 0.16( 2.70%)d 4.76( 80.40%) 97. (0.00001) RY*(19) C 3 s( 32.59%)p 0.53( 17.18%)d 1.54( 50.23%) 98. (0.00000) RY*(20) C 3 s( 4.32%)p 0.89( 3.83%)d21.26( 91.85%) 99. (0.00000) RY*(21) C 3 s( 97.77%)p 0.01( 1.43%)d 0.01( 0.80%) 100. (0.00000) RY*(22) C 3 s( 0.12%)p18.94( 2.24%)d99.99( 97.64%) 101. (0.00060) RY*( 1) H 4 s( 96.72%)p 0.03( 3.28%) -0.0036 0.9835 -0.0032 0.0089 -0.1553 -0.0927 102. (0.00015) RY*( 2) H 4 s( 15.45%)p 5.47( 84.55%) -0.0029 -0.0013 0.3930 0.1101 -0.4752 0.7795 103. (0.00013) RY*( 3) H 4 s( 23.11%)p 3.33( 76.89%) 0.0024 -0.0203 0.4802 -0.8555 -0.0845 -0.1729 104. (0.00008) RY*( 4) H 4 s( 54.47%)p 0.84( 45.53%) 105. (0.00003) RY*( 5) H 4 s( 10.28%)p 8.73( 89.72%) 106. (0.00083) RY*( 1) H 5 s( 94.46%)p 0.06( 5.54%) -0.0034 0.9719 0.0071 -0.0917 -0.1760 0.1264 107. (0.00015) RY*( 2) H 5 s( 55.65%)p 0.80( 44.35%) 0.0026 -0.0773 0.7420 0.4315 -0.3826 0.3330 108. (0.00011) RY*( 3) H 5 s( 1.63%)p60.50( 98.37%) 0.0012 -0.0038 0.1275 -0.0848 -0.5578 -0.8157 109. (0.00005) RY*( 4) H 5 s( 43.30%)p 1.31( 56.70%) 110. (0.00003) RY*( 5) H 5 s( 4.99%)p19.04( 95.01%) 111. (0.00080) RY*( 1) H 6 s( 97.26%)p 0.03( 2.74%) -0.0031 0.9862 -0.0001 0.0512 -0.0968 0.1241 112. (0.00013) RY*( 2) H 6 s( 53.49%)p 0.87( 46.51%) 0.0024 -0.0164 0.7312 -0.5967 -0.2957 0.1469 113. (0.00009) RY*( 3) H 6 s( 7.61%)p12.15( 92.39%) 114. (0.00007) RY*( 4) H 6 s( 21.90%)p 3.57( 78.10%) 115. (0.00003) RY*( 5) H 6 s( 19.77%)p 4.06( 80.23%) 116. (0.00729) RY*( 1) C 7 s( 3.22%)p28.41( 91.52%)d 1.63( 5.26%) 0.0000 0.0029 0.1794 0.0038 0.0022 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0203 -0.9557 -0.0210 -0.0294 0.0138 -0.0160 -0.0000 -0.0000 -0.0000 0.0000 -0.0793 0.1340 0.0174 0.1662 117. (0.00665) RY*( 2) C 7 s( 0.00%)p 1.00( 95.08%)d 0.05( 4.92%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0003 -0.0049 -0.0095 0.0019 0.0015 0.9748 -0.0073 -0.0190 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0061 0.0056 -0.0693 0.2105 0.0000 -0.0000 -0.0000 -0.0000 118. (0.00120) RY*( 3) C 7 s( 0.00%)p 1.00( 93.91%)d 0.06( 6.09%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.1033 0.1142 -0.0029 0.0101 0.0611 0.9508 -0.0872 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0308 -0.0376 0.0500 -0.2367 0.0000 -0.0000 0.0000 -0.0000 119. (0.00112) RY*( 4) C 7 s( 13.56%)p 3.29( 44.57%)d 3.09( 41.87%) 0.0000 -0.0023 0.3670 -0.0217 -0.0207 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0103 -0.0041 -0.6662 0.0427 0.0349 0.0274 -0.0000 0.0000 0.0000 0.0000 0.2218 -0.1304 0.4867 -0.3371 120. (0.00088) RY*( 5) C 7 s( 0.00%)p 1.00( 21.84%)d 3.58( 78.16%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0005 0.3092 -0.0870 -0.0343 0.0006 0.1342 -0.1228 -0.2845 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.2029 0.0586 0.7564 -0.4061 0.0000 0.0000 -0.0000 0.0000 121. (0.00068) RY*( 6) C 7 s( 0.00%)p 1.00( 56.10%)d 0.78( 43.90%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0039 0.4755 -0.5309 0.0032 0.0016 -0.0483 0.1952 0.1119 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.5842 0.0944 -0.2736 0.1180 -0.0000 -0.0000 -0.0000 -0.0000 122. (0.00046) RY*( 7) C 7 s( 9.40%)p 3.07( 28.81%)d 6.58( 61.79%) 0.0000 0.0049 0.3033 0.0435 0.0068 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0026 0.1497 -0.4572 -0.2382 0.3878 0.1623 0.0000 -0.0000 -0.0000 0.0000 -0.1414 0.1405 -0.5614 0.2937 123. (0.00041) RY*( 8) C 7 s( 3.87%)p 1.81( 6.99%)d23.06( 89.15%) -0.0000 -0.0008 0.1875 0.0591 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0010 0.0753 -0.2192 -0.1270 -0.6929 -0.5633 0.0000 0.0000 0.0000 0.0000 -0.2342 0.0037 -0.1780 0.0866 124. (0.00029) RY*( 9) C 7 s( 63.88%)p 0.37( 23.90%)d 0.19( 12.22%) 0.0000 0.0040 0.7662 -0.2151 0.0746 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0104 0.1495 0.4376 0.1581 -0.0494 0.0132 0.0000 0.0000 -0.0000 0.0000 0.2727 0.0625 0.0359 0.2000 125. (0.00018) RY*(10) C 7 s( 0.00%)p 1.00( 33.64%)d 1.97( 66.36%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0103 0.5021 -0.2297 -0.0002 0.0043 0.0167 0.0285 -0.1741 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7096 0.3084 -0.2081 -0.1471 0.0000 -0.0000 -0.0000 0.0000 126. (0.00016) RY*(11) C 7 s( 10.43%)p 0.44( 4.61%)d 8.14( 84.96%) -0.0000 -0.0274 0.2341 0.1801 -0.1280 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0006 0.1256 0.1517 -0.0853 0.0377 0.2208 0.0000 0.0000 0.0000 -0.0000 -0.7791 0.2070 0.3766 -0.0881 127. (0.00012) RY*(12) C 7 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.1875 0.0582 0.0536 -0.0104 -0.0192 0.1411 0.7557 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1794 0.1915 0.4457 0.3157 0.0000 -0.0000 -0.0000 0.0000 128. (0.00008) RY*(13) C 7 s( 58.97%)p 0.51( 30.08%)d 0.19( 10.95%) 129. (0.00007) RY*(14) C 7 s( 5.15%)p 1.03( 5.29%)d17.38( 89.55%) 130. (0.00005) RY*(15) C 7 s( 26.46%)p 2.25( 59.55%)d 0.53( 13.98%) 131. (0.00004) RY*(16) C 7 s( 7.94%)p 0.34( 2.68%)d11.26( 89.39%) 132. (0.00004) RY*(17) C 7 s( 0.00%)p 1.00( 34.61%)d 1.89( 65.39%) 133. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 91.29%)d 0.10( 8.71%) 134. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 135. (0.00000) RY*(20) C 7 s( 1.21%)p 1.16( 1.40%)d80.51( 97.39%) 136. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 10.34%)d 8.67( 89.66%) 137. (0.00001) RY*(22) C 7 s( 96.00%)p 0.01( 0.68%)d 0.03( 3.32%) 138. (0.00571) RY*( 1) C 8 s( 0.40%)p99.99( 92.05%)d18.80( 7.55%) 0.0000 -0.0146 -0.0385 0.0475 0.0080 0.0011 -0.0354 0.0116 0.0018 0.0232 -0.7075 0.0798 -0.0228 -0.0154 0.6387 0.0537 0.0123 0.0009 -0.0059 -0.0102 0.0196 -0.0476 0.2464 0.0208 0.0450 -0.0100 0.0969 139. (0.00215) RY*( 2) C 8 s( 0.36%)p99.99( 91.74%)d22.10( 7.91%) 0.0000 0.0179 -0.0311 0.0476 -0.0047 0.0005 0.0714 0.0111 -0.0016 0.0127 0.5812 -0.0726 -0.0384 0.0235 0.7412 -0.0476 -0.1235 0.0232 -0.0138 0.0022 -0.0069 0.1326 -0.1817 -0.0505 0.0526 0.1470 -0.0270 140. (0.00102) RY*( 3) C 8 s( 0.27%)p99.99( 73.14%)d97.73( 26.59%) -0.0000 -0.0003 0.0492 -0.0170 0.0030 -0.0146 0.7170 0.4535 0.0605 0.0001 -0.0556 -0.0568 0.0041 0.0015 -0.0277 0.0172 0.0198 0.3677 0.0578 0.2770 0.2061 -0.0176 -0.0147 -0.0008 0.0392 -0.0683 0.0378 141. (0.00072) RY*( 4) C 8 s( 47.11%)p 0.14( 6.58%)d 0.98( 46.31%) -0.0000 0.0060 0.6801 0.0763 0.0526 -0.0015 -0.0342 0.0120 0.0027 -0.0035 -0.2027 -0.0084 0.0796 0.0094 0.0137 -0.1064 -0.0730 -0.0404 0.0410 0.0611 -0.0174 0.4582 -0.3388 0.2563 -0.2059 0.1067 -0.1077 142. (0.00049) RY*( 5) C 8 s( 8.59%)p 3.77( 32.35%)d 6.87( 59.06%) -0.0000 0.0065 0.2917 0.0271 -0.0072 -0.0039 -0.0414 0.0556 -0.0277 -0.0067 0.1773 0.1895 -0.2291 0.0113 0.0041 0.2315 -0.3799 -0.0443 0.1043 0.1775 0.0485 -0.3218 0.4942 0.2251 -0.2228 0.1605 -0.2645 143. (0.00044) RY*( 6) C 8 s( 3.33%)p 4.55( 15.17%)d24.46( 81.50%) -0.0000 0.0027 0.1813 -0.0203 0.0045 0.0157 0.3321 -0.1259 0.0583 -0.0035 0.0234 0.0156 -0.0383 0.0069 -0.0088 0.1217 -0.0688 0.1753 -0.3292 -0.8066 -0.0539 -0.0143 0.1199 0.0333 -0.0753 -0.0286 -0.0158 144. (0.00032) RY*( 7) C 8 s( 32.85%)p 0.37( 12.14%)d 1.67( 55.02%) -0.0000 0.0094 0.5146 -0.2522 -0.0034 -0.0010 -0.1226 -0.0210 -0.0071 -0.0020 0.1295 -0.2626 0.0665 0.0235 0.0872 0.0867 -0.0022 -0.0634 0.0280 0.0642 0.0344 -0.1637 0.1401 -0.2365 0.1915 -0.5482 0.3169 145. (0.00018) RY*( 8) C 8 s( 9.56%)p 3.39( 32.40%)d 6.07( 58.04%) -0.0000 -0.0190 0.0903 0.2614 -0.1369 0.0005 -0.0216 0.0280 0.0180 0.0127 0.0020 0.2414 0.3399 0.0086 -0.0623 0.3696 -0.0886 0.0230 0.0081 0.0317 0.0301 0.3233 0.1659 -0.6135 0.1585 0.1090 -0.1801 146. (0.00013) RY*( 9) C 8 s( 52.26%)p 0.44( 23.03%)d 0.47( 24.71%) -0.0000 0.0150 0.0364 0.7214 0.0254 -0.0008 0.0076 0.0284 0.0194 -0.0043 0.1733 0.1741 0.2224 0.0096 0.0489 -0.0612 0.3362 -0.0361 0.0306 -0.0154 0.0012 -0.1154 0.1183 0.2273 -0.1899 -0.3248 0.1553 147. (0.00003) RY*(10) C 8 s( 9.34%)p 1.01( 9.47%)d 8.69( 81.19%) 148. (0.00004) RY*(11) C 8 s( 1.08%)p61.54( 66.19%)d30.44( 32.74%) 149. (0.00004) RY*(12) C 8 s( 13.72%)p 2.46( 33.80%)d 3.82( 52.48%) 150. (0.00004) RY*(13) C 8 s( 14.18%)p 4.78( 67.76%)d 1.27( 18.07%) 151. (0.00001) RY*(14) C 8 s( 8.15%)p 6.51( 53.10%)d 4.75( 38.75%) 152. (0.00001) RY*(15) C 8 s( 0.73%)p99.99( 78.93%)d27.80( 20.34%) 153. (0.00001) RY*(16) C 8 s( 0.12%)p55.23( 6.70%)d99.99( 93.17%) 154. (0.00000) RY*(17) C 8 s( 0.02%)p99.99( 99.51%)d20.23( 0.47%) 155. (0.00000) RY*(18) C 8 s( 88.53%)p 0.12( 10.25%)d 0.01( 1.22%) 156. (0.00001) RY*(19) C 8 s( 8.03%)p 9.32( 74.84%)d 2.13( 17.13%) 157. (0.00000) RY*(20) C 8 s( 1.33%)p 0.65( 0.87%)d73.38( 97.80%) 158. (0.00000) RY*(21) C 8 s( 0.15%)p99.99( 18.24%)d99.99( 81.61%) 159. (0.00000) RY*(22) C 8 s( 0.01%)p 1.00( 1.91%)d51.26( 98.08%) 160. (0.00641) RY*( 1) C 9 s( 0.08%)p99.99( 90.62%)d99.99( 9.30%) -0.0000 0.0220 0.0147 0.0083 -0.0039 -0.0021 0.0547 0.0006 0.0030 -0.0316 0.8434 -0.0224 0.0246 -0.0212 0.4312 -0.0401 0.0414 -0.0008 0.0105 -0.0037 0.0170 -0.0630 0.2473 -0.0148 -0.0563 0.0647 -0.1412 161. (0.00225) RY*( 2) C 9 s( 0.35%)p99.99( 99.34%)d 0.88( 0.31%) -0.0000 -0.0002 0.0416 -0.0406 -0.0117 0.0017 0.0225 -0.0023 -0.0065 0.0226 0.4482 -0.0641 -0.1005 -0.0396 -0.8577 0.0904 0.1786 -0.0044 -0.0025 0.0084 -0.0016 0.0342 -0.0182 0.0182 0.0133 -0.0097 0.0297 162. (0.00064) RY*( 3) C 9 s( 54.98%)p 0.11( 6.02%)d 0.71( 38.99%) -0.0000 0.0054 0.7404 -0.0331 0.0225 -0.0005 -0.0188 0.0070 0.0118 -0.0094 -0.1307 -0.0080 0.1720 -0.0051 -0.0599 0.0888 0.0367 -0.0364 0.0150 -0.0277 0.0306 -0.4785 0.3372 0.1545 -0.0891 0.1105 0.0036 163. (0.00059) RY*( 4) C 9 s( 0.07%)p99.99( 76.43%)d99.99( 23.50%) 0.0000 -0.0001 0.0104 0.0237 0.0034 -0.0037 0.8044 0.3175 0.1129 0.0001 -0.0503 -0.0328 0.0039 0.0001 -0.0056 0.0091 -0.0061 0.4139 -0.1225 0.1660 -0.1338 -0.0140 0.0180 0.0506 -0.0108 0.0009 0.0069 164. (0.00051) RY*( 5) C 9 s( 1.68%)p24.77( 41.58%)d33.81( 56.75%) 0.0000 -0.0038 -0.0904 0.0918 0.0127 -0.0004 -0.0068 -0.0206 0.0095 -0.0008 0.0695 -0.2650 0.1322 0.0038 0.0215 0.4544 -0.3402 0.0139 -0.0402 -0.0150 0.0259 -0.0843 0.2257 -0.2285 0.3707 -0.2068 0.5237 165. (0.00022) RY*( 6) C 9 s( 0.35%)p12.87( 4.55%)d99.99( 95.09%) -0.0000 0.0005 0.0325 0.0497 -0.0034 0.0005 -0.1717 -0.1181 -0.0083 -0.0007 0.0208 0.0297 0.0190 -0.0017 -0.0014 -0.0159 0.0102 0.5044 0.2167 -0.5305 -0.6002 0.0390 0.0291 0.0578 0.0280 -0.0266 0.0246 166. (0.00013) RY*( 7) C 9 s( 41.56%)p 0.29( 12.26%)d 1.11( 46.19%) -0.0000 0.0053 0.5065 0.3897 -0.0844 -0.0018 0.0005 0.0245 0.0144 -0.0197 0.1247 0.0748 0.2176 -0.0107 0.1148 -0.0248 0.1975 -0.0244 -0.0264 0.0628 0.0080 0.3959 -0.4306 -0.0762 0.0611 -0.2481 0.2083 167. (0.00011) RY*( 8) C 9 s( 58.47%)p 0.03( 2.00%)d 0.68( 39.53%) 0.0000 -0.0080 -0.2210 0.7314 -0.0297 0.0023 -0.0308 0.0016 -0.0192 0.0206 0.0142 -0.0052 0.0392 0.0027 -0.0740 -0.1032 0.0194 0.0148 -0.0124 0.0325 -0.0321 -0.5219 -0.1784 -0.1803 -0.0352 0.2302 -0.0438 168. (0.00009) RY*( 9) C 9 s( 13.69%)p 0.55( 7.51%)d 5.76( 78.81%) 169. (0.00005) RY*(10) C 9 s( 0.70%)p99.99( 75.89%)d33.25( 23.41%) 170. (0.00002) RY*(11) C 9 s( 13.32%)p 2.33( 31.03%)d 4.18( 55.65%) 171. (0.00002) RY*(12) C 9 s( 8.60%)p 3.71( 31.89%)d 6.92( 59.51%) 172. (0.00002) RY*(13) C 9 s( 4.64%)p10.86( 50.41%)d 9.68( 44.95%) 173. (0.00000) RY*(14) C 9 s( 0.19%)p39.63( 7.62%)d99.99( 92.19%) 174. (0.00000) RY*(15) C 9 s( 0.45%)p34.53( 15.51%)d99.99( 84.04%) 175. (0.00000) RY*(16) C 9 s( 0.35%)p 6.41( 2.24%)d99.99( 97.41%) 176. (0.00001) RY*(17) C 9 s( 6.56%)p13.31( 87.27%)d 0.94( 6.17%) 177. (0.00000) RY*(18) C 9 s( 0.39%)p99.99( 98.50%)d 2.87( 1.11%) 178. (0.00000) RY*(19) C 9 s( 1.81%)p26.54( 48.11%)d27.62( 50.08%) 179. (0.00000) RY*(20) C 9 s( 1.28%)p 8.28( 10.62%)d68.65( 88.10%) 180. (0.00000) RY*(21) C 9 s( 90.41%)p 0.04( 3.29%)d 0.07( 6.30%) 181. (0.00001) RY*(22) C 9 s( 0.19%)p99.99( 97.51%)d12.43( 2.31%) 182. (0.00613) RY*( 1) C 10 s( 0.70%)p99.99( 90.47%)d12.53( 8.83%) -0.0000 -0.0207 0.0722 -0.0372 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0361 -0.9468 0.0767 -0.0316 -0.0135 0.0233 -0.0000 -0.0000 0.0000 -0.0000 0.0934 -0.1701 0.0056 -0.2233 183. (0.00203) RY*( 2) C 10 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0028 0.0744 0.0053 -0.0151 0.0444 0.9622 0.0658 -0.2364 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0030 0.0046 -0.0504 0.0596 0.0000 -0.0000 0.0000 -0.0000 184. (0.00067) RY*( 3) C 10 s( 0.00%)p 1.00( 47.16%)d 1.12( 52.84%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0167 0.0476 -0.0044 -0.0023 -0.1302 0.6627 -0.1136 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0186 0.0399 -0.3578 0.6312 0.0000 -0.0000 0.0000 -0.0000 185. (0.00066) RY*( 4) C 10 s( 36.41%)p 0.09( 3.14%)d 1.66( 60.45%) 0.0000 0.0067 0.6018 -0.0116 0.0422 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0022 -0.1197 -0.1045 0.0784 0.0635 -0.0130 -0.0000 0.0000 -0.0000 0.0000 -0.2635 0.1510 -0.5817 0.4119 186. (0.00035) RY*( 5) C 10 s( 0.00%)p 1.00( 69.58%)d 0.44( 30.42%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0008 0.7672 0.2816 0.1555 -0.0008 -0.0569 -0.0212 0.0032 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5109 -0.2012 -0.0518 0.0097 -0.0000 0.0000 0.0000 -0.0000 187. (0.00033) RY*( 6) C 10 s( 0.13%)p 0.22( 0.03%)d99.99( 99.84%) -0.0000 -0.0006 -0.0121 0.0337 0.0078 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0029 -0.0044 -0.0163 0.8499 0.5097 -0.0000 -0.0000 0.0000 0.0000 0.1069 0.0627 0.0193 -0.0216 188. (0.00014) RY*( 7) C 10 s( 42.91%)p 0.10( 4.35%)d 1.23( 52.73%) -0.0000 -0.0196 -0.3982 0.5191 -0.0276 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0296 -0.0792 0.1663 0.0935 0.0681 -0.0139 -0.0000 0.0000 -0.0000 0.0000 -0.6739 0.0382 -0.2097 -0.1513 189. (0.00011) RY*( 8) C 10 s( 56.33%)p 0.30( 16.93%)d 0.47( 26.74%) 0.0000 0.0029 0.5629 0.4904 -0.0774 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0182 0.1608 0.0235 0.3776 -0.0232 0.0259 0.0000 -0.0000 -0.0000 -0.0000 0.0870 -0.2863 0.2032 -0.3679 190. (0.00005) RY*( 9) C 10 s( 37.33%)p 0.91( 34.14%)d 0.76( 28.53%) 191. (0.00004) RY*(10) C 10 s( 0.00%)p 1.00( 55.25%)d 0.81( 44.75%) 192. (0.00002) RY*(11) C 10 s( 0.00%)p 1.00( 56.36%)d 0.77( 43.64%) 193. (0.00001) RY*(12) C 10 s( 17.22%)p 3.09( 53.24%)d 1.72( 29.54%) 194. (0.00002) RY*(13) C 10 s( 15.42%)p 0.81( 12.45%)d 4.68( 72.13%) 195. (0.00001) RY*(14) C 10 s( 0.00%)p 1.00( 41.70%)d 1.40( 58.30%) 196. (0.00000) RY*(15) C 10 s( 0.00%)p 1.00( 28.47%)d 2.51( 71.53%) 197. (0.00000) RY*(16) C 10 s( 0.00%)p 1.00( 3.07%)d31.55( 96.93%) 198. (0.00000) RY*(17) C 10 s( 87.01%)p 0.09( 7.50%)d 0.06( 5.49%) 199. (0.00000) RY*(18) C 10 s( 2.81%)p27.14( 76.26%)d 7.45( 20.92%) 200. (0.00000) RY*(19) C 10 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 201. (0.00000) RY*(20) C 10 s( 3.82%)p 0.35( 1.33%)d24.85( 94.85%) 202. (0.00000) RY*(21) C 10 s( 0.03%)p 6.20( 0.21%)d99.99( 99.76%) 203. (0.00001) RY*(22) C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 204. (0.00641) RY*( 1) C 11 s( 0.08%)p99.99( 90.62%)d99.99( 9.30%) -0.0000 0.0220 0.0147 0.0083 -0.0039 0.0021 -0.0547 -0.0006 -0.0030 0.0316 -0.8434 0.0224 -0.0246 -0.0212 0.4312 -0.0401 0.0414 -0.0008 0.0105 0.0037 -0.0170 0.0630 -0.2473 -0.0148 -0.0563 0.0647 -0.1412 205. (0.00225) RY*( 2) C 11 s( 0.35%)p99.99( 99.34%)d 0.88( 0.31%) -0.0000 -0.0002 0.0416 -0.0406 -0.0117 -0.0017 -0.0225 0.0023 0.0065 -0.0226 -0.4482 0.0641 0.1005 -0.0396 -0.8577 0.0904 0.1786 -0.0044 -0.0025 -0.0084 0.0016 -0.0342 0.0182 0.0182 0.0133 -0.0097 0.0297 206. (0.00064) RY*( 3) C 11 s( 54.98%)p 0.11( 6.02%)d 0.71( 38.99%) -0.0000 0.0054 0.7404 -0.0331 0.0225 0.0005 0.0188 -0.0070 -0.0118 0.0094 0.1307 0.0080 -0.1720 -0.0051 -0.0599 0.0888 0.0367 -0.0364 0.0150 0.0277 -0.0306 0.4785 -0.3372 0.1545 -0.0891 0.1105 0.0036 207. (0.00059) RY*( 4) C 11 s( 0.07%)p99.99( 76.43%)d99.99( 23.50%) 0.0000 -0.0001 0.0104 0.0237 0.0034 0.0037 -0.8044 -0.3175 -0.1129 -0.0001 0.0503 0.0328 -0.0039 0.0001 -0.0056 0.0091 -0.0061 0.4139 -0.1225 -0.1660 0.1338 0.0140 -0.0180 0.0506 -0.0108 0.0009 0.0069 208. (0.00051) RY*( 5) C 11 s( 1.68%)p24.77( 41.58%)d33.81( 56.75%) 0.0000 -0.0038 -0.0904 0.0918 0.0127 0.0004 0.0068 0.0206 -0.0095 0.0008 -0.0695 0.2650 -0.1322 0.0038 0.0215 0.4544 -0.3402 0.0139 -0.0402 0.0150 -0.0259 0.0843 -0.2257 -0.2285 0.3707 -0.2068 0.5237 209. (0.00022) RY*( 6) C 11 s( 0.35%)p12.87( 4.55%)d99.99( 95.09%) -0.0000 0.0005 0.0325 0.0497 -0.0034 -0.0005 0.1717 0.1181 0.0083 0.0007 -0.0208 -0.0297 -0.0190 -0.0017 -0.0014 -0.0159 0.0102 0.5044 0.2167 0.5305 0.6002 -0.0390 -0.0291 0.0578 0.0280 -0.0266 0.0246 210. (0.00013) RY*( 7) C 11 s( 41.56%)p 0.29( 12.26%)d 1.11( 46.19%) -0.0000 0.0053 0.5065 0.3897 -0.0844 0.0018 -0.0005 -0.0245 -0.0144 0.0197 -0.1247 -0.0748 -0.2176 -0.0107 0.1148 -0.0248 0.1975 -0.0244 -0.0264 -0.0628 -0.0080 -0.3959 0.4306 -0.0762 0.0611 -0.2481 0.2083 211. (0.00011) RY*( 8) C 11 s( 58.47%)p 0.03( 2.00%)d 0.68( 39.53%) 0.0000 -0.0080 -0.2210 0.7314 -0.0297 -0.0023 0.0308 -0.0016 0.0192 -0.0206 -0.0142 0.0052 -0.0392 0.0027 -0.0740 -0.1032 0.0194 0.0148 -0.0124 -0.0325 0.0321 0.5219 0.1784 -0.1803 -0.0352 0.2302 -0.0438 212. (0.00009) RY*( 9) C 11 s( 13.69%)p 0.55( 7.51%)d 5.76( 78.81%) 213. (0.00005) RY*(10) C 11 s( 0.70%)p99.99( 75.89%)d33.25( 23.41%) 214. (0.00002) RY*(11) C 11 s( 13.32%)p 2.33( 31.03%)d 4.18( 55.65%) 215. (0.00002) RY*(12) C 11 s( 8.60%)p 3.71( 31.89%)d 6.92( 59.51%) 216. (0.00002) RY*(13) C 11 s( 4.64%)p10.86( 50.41%)d 9.68( 44.95%) 217. (0.00000) RY*(14) C 11 s( 0.19%)p39.63( 7.62%)d99.99( 92.19%) 218. (0.00000) RY*(15) C 11 s( 0.45%)p34.53( 15.51%)d99.99( 84.04%) 219. (0.00000) RY*(16) C 11 s( 0.35%)p 6.41( 2.24%)d99.99( 97.41%) 220. (0.00001) RY*(17) C 11 s( 6.56%)p13.31( 87.27%)d 0.94( 6.17%) 221. (0.00000) RY*(18) C 11 s( 0.39%)p99.99( 98.50%)d 2.87( 1.11%) 222. (0.00000) RY*(19) C 11 s( 1.81%)p26.54( 48.11%)d27.62( 50.08%) 223. (0.00000) RY*(20) C 11 s( 1.28%)p 8.28( 10.62%)d68.65( 88.10%) 224. (0.00000) RY*(21) C 11 s( 90.41%)p 0.04( 3.29%)d 0.07( 6.30%) 225. (0.00001) RY*(22) C 11 s( 0.19%)p99.99( 97.51%)d12.43( 2.31%) 226. (0.00571) RY*( 1) C 12 s( 0.40%)p99.99( 92.05%)d18.80( 7.55%) 0.0000 -0.0146 -0.0385 0.0475 0.0080 -0.0011 0.0354 -0.0116 -0.0018 -0.0232 0.7075 -0.0798 0.0228 -0.0154 0.6387 0.0537 0.0123 0.0009 -0.0059 0.0102 -0.0196 0.0476 -0.2464 0.0208 0.0450 -0.0100 0.0969 227. (0.00215) RY*( 2) C 12 s( 0.36%)p99.99( 91.74%)d22.10( 7.91%) -0.0000 0.0179 -0.0311 0.0476 -0.0047 -0.0005 -0.0714 -0.0111 0.0016 -0.0127 -0.5812 0.0726 0.0384 0.0235 0.7412 -0.0476 -0.1235 0.0232 -0.0138 -0.0022 0.0069 -0.1326 0.1817 -0.0505 0.0526 0.1470 -0.0270 228. (0.00102) RY*( 3) C 12 s( 0.27%)p99.99( 73.14%)d97.73( 26.59%) 0.0000 -0.0003 0.0492 -0.0170 0.0030 0.0146 -0.7170 -0.4535 -0.0605 -0.0001 0.0556 0.0568 -0.0041 0.0015 -0.0277 0.0172 0.0198 0.3677 0.0578 -0.2770 -0.2061 0.0176 0.0147 -0.0008 0.0392 -0.0683 0.0378 229. (0.00072) RY*( 4) C 12 s( 47.11%)p 0.14( 6.58%)d 0.98( 46.31%) -0.0000 0.0060 0.6801 0.0763 0.0526 0.0015 0.0342 -0.0120 -0.0027 0.0035 0.2027 0.0084 -0.0796 0.0094 0.0137 -0.1064 -0.0730 -0.0404 0.0410 -0.0611 0.0174 -0.4582 0.3388 0.2563 -0.2059 0.1067 -0.1077 230. (0.00049) RY*( 5) C 12 s( 8.59%)p 3.77( 32.35%)d 6.87( 59.06%) -0.0000 0.0065 0.2917 0.0271 -0.0072 0.0039 0.0414 -0.0556 0.0277 0.0067 -0.1773 -0.1895 0.2291 0.0113 0.0041 0.2315 -0.3799 -0.0443 0.1043 -0.1775 -0.0485 0.3218 -0.4942 0.2251 -0.2228 0.1605 -0.2645 231. (0.00044) RY*( 6) C 12 s( 3.33%)p 4.55( 15.17%)d24.46( 81.50%) -0.0000 0.0027 0.1813 -0.0203 0.0045 -0.0157 -0.3321 0.1259 -0.0583 0.0035 -0.0234 -0.0156 0.0383 0.0069 -0.0088 0.1217 -0.0688 0.1753 -0.3292 0.8066 0.0539 0.0143 -0.1199 0.0333 -0.0753 -0.0286 -0.0158 232. (0.00032) RY*( 7) C 12 s( 32.85%)p 0.37( 12.14%)d 1.67( 55.02%) -0.0000 0.0094 0.5146 -0.2522 -0.0034 0.0010 0.1226 0.0210 0.0071 0.0020 -0.1295 0.2626 -0.0665 0.0235 0.0872 0.0867 -0.0022 -0.0634 0.0280 -0.0642 -0.0344 0.1637 -0.1401 -0.2365 0.1915 -0.5482 0.3169 233. (0.00018) RY*( 8) C 12 s( 9.56%)p 3.39( 32.40%)d 6.07( 58.04%) 0.0000 -0.0190 0.0903 0.2614 -0.1369 -0.0005 0.0216 -0.0280 -0.0180 -0.0127 -0.0020 -0.2414 -0.3399 0.0086 -0.0623 0.3696 -0.0886 0.0230 0.0081 -0.0317 -0.0301 -0.3233 -0.1659 -0.6135 0.1585 0.1090 -0.1801 234. (0.00013) RY*( 9) C 12 s( 52.26%)p 0.44( 23.03%)d 0.47( 24.71%) -0.0000 0.0150 0.0364 0.7214 0.0254 0.0008 -0.0076 -0.0284 -0.0194 0.0043 -0.1733 -0.1741 -0.2224 0.0096 0.0489 -0.0612 0.3362 -0.0361 0.0306 0.0154 -0.0012 0.1154 -0.1183 0.2273 -0.1899 -0.3248 0.1553 235. (0.00003) RY*(10) C 12 s( 9.34%)p 1.01( 9.47%)d 8.69( 81.19%) 236. (0.00004) RY*(11) C 12 s( 1.08%)p61.54( 66.19%)d30.44( 32.74%) 237. (0.00004) RY*(12) C 12 s( 13.72%)p 2.46( 33.80%)d 3.82( 52.48%) 238. (0.00004) RY*(13) C 12 s( 14.18%)p 4.78( 67.76%)d 1.27( 18.07%) 239. (0.00001) RY*(14) C 12 s( 8.15%)p 6.51( 53.10%)d 4.75( 38.75%) 240. (0.00001) RY*(15) C 12 s( 0.73%)p99.99( 78.93%)d27.80( 20.34%) 241. (0.00001) RY*(16) C 12 s( 0.12%)p55.23( 6.70%)d99.99( 93.17%) 242. (0.00000) RY*(17) C 12 s( 0.02%)p99.99( 99.51%)d20.23( 0.47%) 243. (0.00000) RY*(18) C 12 s( 88.53%)p 0.12( 10.25%)d 0.01( 1.22%) 244. (0.00001) RY*(19) C 12 s( 8.03%)p 9.32( 74.84%)d 2.13( 17.13%) 245. (0.00000) RY*(20) C 12 s( 1.33%)p 0.65( 0.87%)d73.38( 97.80%) 246. (0.00000) RY*(21) C 12 s( 0.15%)p99.99( 18.24%)d99.99( 81.61%) 247. (0.00000) RY*(22) C 12 s( 0.01%)p 1.00( 1.91%)d51.26( 98.08%) 248. (0.00066) RY*( 1) H 13 s( 95.28%)p 0.05( 4.72%) -0.0008 0.9761 0.0056 -0.0132 -0.1133 0.1849 249. (0.00018) RY*( 2) H 13 s( 91.72%)p 0.09( 8.28%) 0.0057 -0.0268 0.9573 -0.0005 -0.2814 -0.0601 250. (0.00019) RY*( 3) H 13 s( 0.10%)p99.99( 99.90%) -0.0006 -0.0125 0.0291 -0.9941 0.0913 0.0502 251. (0.00006) RY*( 4) H 13 s( 9.15%)p 9.93( 90.85%) 252. (0.00004) RY*( 5) H 13 s( 3.80%)p25.32( 96.20%) 253. (0.00043) RY*( 1) H 14 s( 98.87%)p 0.01( 1.13%) -0.0030 0.9942 -0.0117 0.0137 0.0673 -0.0814 254. (0.00019) RY*( 2) H 14 s( 0.42%)p99.99( 99.58%) 0.0004 0.0119 0.0637 -0.9969 0.0435 0.0042 255. (0.00017) RY*( 3) H 14 s( 89.29%)p 0.12( 10.71%) 0.0056 0.0412 0.9440 0.0485 -0.2964 0.1300 256. (0.00004) RY*( 4) H 14 s( 9.30%)p 9.75( 90.70%) 257. (0.00004) RY*( 5) H 14 s( 2.16%)p45.23( 97.84%) 258. (0.00027) RY*( 1) H 15 s( 95.06%)p 0.05( 4.94%) -0.0050 0.9723 -0.0722 0.0000 0.0000 -0.2222 259. (0.00017) RY*( 2) H 15 s( 93.63%)p 0.07( 6.37%) 0.0044 0.1289 0.9590 0.0000 0.0000 0.2524 260. (0.00016) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.9981 -0.0613 -0.0000 261. (0.00005) RY*( 4) H 15 s( 0.00%)p 1.00(100.00%) 262. (0.00004) RY*( 5) H 15 s( 11.35%)p 7.81( 88.65%) 263. (0.00043) RY*( 1) H 16 s( 98.87%)p 0.01( 1.13%) -0.0030 0.9942 -0.0117 -0.0137 -0.0673 -0.0814 264. (0.00019) RY*( 2) H 16 s( 0.42%)p99.99( 99.58%) 0.0004 0.0119 0.0637 0.9969 -0.0435 0.0042 265. (0.00017) RY*( 3) H 16 s( 89.29%)p 0.12( 10.71%) 0.0056 0.0412 0.9440 -0.0485 0.2964 0.1300 266. (0.00004) RY*( 4) H 16 s( 9.30%)p 9.75( 90.70%) 267. (0.00004) RY*( 5) H 16 s( 2.16%)p45.23( 97.84%) 268. (0.00066) RY*( 1) H 17 s( 95.28%)p 0.05( 4.72%) -0.0008 0.9761 0.0056 0.0132 0.1133 0.1849 269. (0.00018) RY*( 2) H 17 s( 91.72%)p 0.09( 8.28%) 0.0057 -0.0268 0.9573 0.0005 0.2814 -0.0601 270. (0.00019) RY*( 3) H 17 s( 0.10%)p99.99( 99.90%) -0.0006 -0.0125 0.0291 0.9941 -0.0913 0.0502 271. (0.00006) RY*( 4) H 17 s( 9.15%)p 9.93( 90.85%) 272. (0.00004) RY*( 5) H 17 s( 3.80%)p25.32( 96.20%) 273. (0.00060) RY*( 1) H 18 s( 96.72%)p 0.03( 3.28%) -0.0036 0.9835 -0.0032 -0.0089 0.1553 -0.0927 274. (0.00015) RY*( 2) H 18 s( 15.45%)p 5.47( 84.55%) -0.0029 -0.0013 0.3930 -0.1101 0.4752 0.7795 275. (0.00013) RY*( 3) H 18 s( 23.11%)p 3.33( 76.89%) 0.0024 -0.0203 0.4802 0.8555 0.0845 -0.1729 276. (0.00008) RY*( 4) H 18 s( 54.47%)p 0.84( 45.53%) 277. (0.00003) RY*( 5) H 18 s( 10.28%)p 8.73( 89.72%) 278. (0.00083) RY*( 1) H 19 s( 94.46%)p 0.06( 5.54%) -0.0034 0.9719 0.0071 0.0917 0.1760 0.1264 279. (0.00015) RY*( 2) H 19 s( 55.65%)p 0.80( 44.35%) 0.0026 -0.0773 0.7420 -0.4315 0.3826 0.3330 280. (0.00011) RY*( 3) H 19 s( 1.63%)p60.50( 98.37%) 0.0012 -0.0038 0.1275 0.0848 0.5578 -0.8157 281. (0.00005) RY*( 4) H 19 s( 43.30%)p 1.31( 56.70%) 282. (0.00003) RY*( 5) H 19 s( 4.99%)p19.04( 95.01%) 283. (0.00080) RY*( 1) H 20 s( 97.26%)p 0.03( 2.74%) -0.0031 0.9862 -0.0001 -0.0512 0.0968 0.1241 284. (0.00013) RY*( 2) H 20 s( 53.49%)p 0.87( 46.51%) 0.0024 -0.0164 0.7312 0.5967 0.2957 0.1469 285. (0.00009) RY*( 3) H 20 s( 7.61%)p12.15( 92.39%) 286. (0.00007) RY*( 4) H 20 s( 21.90%)p 3.57( 78.10%) 287. (0.00003) RY*( 5) H 20 s( 19.77%)p 4.06( 80.23%) 288. (0.01451) BD*( 1) C 1 - C 2 ( 50.85%) 0.7131* C 1 s( 30.48%)p 2.28( 69.35%)d 0.01( 0.17%) 0.0003 0.5518 0.0174 -0.0004 0.0001 0.0175 -0.0050 0.0023 0.0010 0.6834 -0.0119 -0.0121 -0.0002 0.4752 -0.0066 -0.0047 0.0007 0.0007 -0.0004 -0.0011 0.0006 0.0333 -0.0009 -0.0247 0.0005 -0.0021 -0.0001 ( 49.15%) -0.7011* C 2 s( 31.82%)p 2.14( 68.14%)d 0.00( 0.05%) -0.0001 0.5641 0.0010 0.0004 -0.0006 0.0142 -0.0015 0.0005 0.0002 -0.7068 -0.0052 0.0020 -0.0006 -0.4260 0.0066 0.0022 0.0009 -0.0003 0.0002 -0.0010 -0.0006 0.0111 -0.0082 -0.0154 -0.0018 -0.0005 0.0052 289. (0.00676) BD*( 1) C 1 - H 18 ( 38.31%) 0.6189* C 1 s( 24.95%)p 3.00( 74.95%)d 0.00( 0.10%) -0.0001 0.4995 -0.0010 -0.0001 -0.0001 0.2863 -0.0000 0.0027 0.0010 -0.7010 0.0050 -0.0033 0.0007 0.4190 0.0212 -0.0065 0.0007 -0.0106 -0.0033 0.0111 0.0007 -0.0242 -0.0019 -0.0107 -0.0020 0.0031 -0.0027 ( 61.69%) -0.7854* H 18 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0002 -0.0055 0.0139 -0.0057 290. (0.00634) BD*( 1) C 1 - H 19 ( 37.23%) 0.6101* C 1 s( 21.41%)p 3.66( 78.46%)d 0.01( 0.13%) -0.0002 0.4626 -0.0086 -0.0005 -0.0002 -0.8284 -0.0061 -0.0047 -0.0010 -0.1668 0.0184 -0.0023 0.0002 -0.2646 0.0071 -0.0016 0.0004 -0.0032 0.0051 0.0113 0.0022 0.0016 -0.0009 0.0294 0.0012 -0.0163 0.0011 ( 62.77%) -0.7923* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0001 0.0139 0.0040 0.0057 291. (0.00644) BD*( 1) C 1 - H 20 ( 37.68%) 0.6139* C 1 s( 23.15%)p 3.31( 76.74%)d 0.00( 0.11%) -0.0001 0.4811 -0.0060 0.0010 0.0002 0.4792 0.0029 0.0037 0.0007 0.1049 0.0227 -0.0047 -0.0001 -0.7254 -0.0032 -0.0033 0.0011 0.0130 -0.0026 -0.0229 -0.0028 -0.0125 -0.0001 0.0032 0.0037 0.0141 0.0022 ( 62.32%) -0.7894* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0003 -0.0073 -0.0007 0.0137 292. (0.01451) BD*( 1) C 2 - C 3 ( 49.15%) 0.7011* C 2 s( 31.82%)p 2.14( 68.14%)d 0.00( 0.05%) 0.0001 -0.5641 -0.0010 -0.0004 0.0006 0.0142 -0.0015 0.0005 0.0002 -0.7068 -0.0052 0.0020 -0.0006 0.4260 -0.0066 -0.0022 -0.0009 0.0003 -0.0002 -0.0010 -0.0006 0.0111 -0.0082 0.0154 0.0018 0.0005 -0.0052 ( 50.85%) -0.7131* C 3 s( 30.48%)p 2.28( 69.35%)d 0.01( 0.17%) -0.0003 -0.5518 -0.0174 0.0004 -0.0001 0.0175 -0.0050 0.0023 0.0010 0.6834 -0.0119 -0.0121 -0.0002 -0.4752 0.0066 0.0047 -0.0007 -0.0007 0.0004 -0.0011 0.0006 0.0333 -0.0009 0.0247 -0.0005 0.0021 0.0001 293. (0.03136) BD*( 1) C 2 - C 7 ( 51.49%) 0.7176* C 2 s( 36.29%)p 1.75( 63.64%)d 0.00( 0.06%) 0.0001 0.6024 -0.0030 -0.0008 0.0013 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7977 0.0099 -0.0040 0.0008 0.0009 0.0009 0.0000 0.0000 0.0000 -0.0000 0.0006 -0.0035 0.0242 -0.0052 ( 48.51%) -0.6965* C 7 s( 34.32%)p 1.91( 65.60%)d 0.00( 0.08%) 0.0001 0.5858 0.0094 0.0018 -0.0008 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.8099 -0.0097 -0.0020 0.0004 0.0014 -0.0008 -0.0000 0.0000 0.0000 -0.0000 -0.0075 0.0051 0.0233 0.0124 294. (0.00676) BD*( 1) C 3 - H 4 ( 38.31%) 0.6189* C 3 s( 24.95%)p 3.00( 74.95%)d 0.00( 0.10%) 0.0001 -0.4995 0.0010 0.0001 0.0001 0.2863 -0.0000 0.0027 0.0010 -0.7010 0.0050 -0.0033 0.0007 -0.4190 -0.0212 0.0065 -0.0007 0.0106 0.0033 0.0111 0.0007 -0.0242 -0.0019 0.0107 0.0020 -0.0031 0.0027 ( 61.69%) -0.7854* H 4 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0002 -0.0055 0.0139 0.0057 295. (0.00634) BD*( 1) C 3 - H 5 ( 37.23%) 0.6101* C 3 s( 21.41%)p 3.66( 78.46%)d 0.01( 0.13%) 0.0002 -0.4626 0.0086 0.0005 0.0002 -0.8284 -0.0061 -0.0047 -0.0010 -0.1668 0.0184 -0.0023 0.0002 0.2646 -0.0071 0.0016 -0.0004 0.0032 -0.0051 0.0113 0.0022 0.0016 -0.0009 -0.0294 -0.0012 0.0163 -0.0011 ( 62.77%) -0.7923* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0001 0.0139 0.0040 -0.0057 296. (0.00644) BD*( 1) C 3 - H 6 ( 37.68%) 0.6139* C 3 s( 23.15%)p 3.31( 76.74%)d 0.00( 0.11%) -0.0001 0.4811 -0.0060 0.0010 0.0002 -0.4792 -0.0029 -0.0037 -0.0007 -0.1049 -0.0227 0.0047 0.0001 -0.7254 -0.0032 -0.0033 0.0011 0.0130 -0.0026 0.0229 0.0028 0.0125 0.0001 0.0032 0.0037 0.0141 0.0022 ( 62.32%) -0.7894* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0003 0.0073 0.0007 0.0137 297. (0.02639) BD*( 1) C 7 - C 8 ( 47.98%) 0.6926* C 7 s( 32.80%)p 2.05( 67.14%)d 0.00( 0.06%) 0.0001 -0.5727 0.0039 0.0011 -0.0002 -0.0305 0.0007 0.0007 -0.0003 -0.7063 0.0033 0.0044 -0.0011 -0.4142 -0.0097 -0.0025 -0.0004 -0.0021 -0.0005 -0.0004 -0.0006 -0.0068 -0.0125 0.0186 0.0047 -0.0035 0.0056 ( 52.02%) -0.7213* C 8 s( 34.16%)p 1.92( 65.75%)d 0.00( 0.10%) -0.0000 -0.5844 -0.0008 0.0019 -0.0016 0.0459 0.0007 -0.0006 0.0000 0.6815 0.0076 -0.0082 0.0014 0.4365 -0.0168 -0.0028 -0.0019 -0.0028 -0.0001 -0.0008 -0.0006 -0.0133 -0.0094 0.0259 -0.0009 0.0001 0.0047 298. (0.02639) BD*( 1) C 7 - C 12 ( 47.98%) 0.6926* C 7 s( 32.80%)p 2.05( 67.14%)d 0.00( 0.06%) 0.0001 -0.5727 0.0039 0.0011 -0.0002 0.0305 -0.0007 -0.0007 0.0003 0.7063 -0.0033 -0.0044 0.0011 -0.4142 -0.0097 -0.0025 -0.0004 -0.0021 -0.0005 0.0004 0.0006 0.0068 0.0125 0.0186 0.0047 -0.0035 0.0056 ( 52.02%) -0.7213* C 12 s( 34.16%)p 1.92( 65.75%)d 0.00( 0.10%) -0.0000 -0.5844 -0.0008 0.0019 -0.0016 -0.0459 -0.0007 0.0006 -0.0000 -0.6815 -0.0076 0.0082 -0.0014 0.4365 -0.0168 -0.0028 -0.0019 -0.0028 -0.0001 0.0008 0.0006 0.0133 0.0094 0.0259 -0.0009 0.0001 0.0047 299. (0.01340) BD*( 1) C 8 - C 9 ( 49.61%) 0.7043* C 8 s( 36.56%)p 1.73( 63.35%)d 0.00( 0.10%) 0.0000 0.6043 -0.0191 0.0002 0.0000 0.0093 -0.0023 0.0003 -0.0000 0.0090 -0.0391 0.0050 -0.0016 0.7947 -0.0142 -0.0071 0.0023 0.0011 -0.0008 0.0003 0.0001 -0.0069 0.0016 -0.0109 0.0080 0.0259 0.0075 ( 50.39%) -0.7099* C 9 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.12%) 0.0001 0.5973 -0.0124 0.0015 0.0004 -0.0014 -0.0025 0.0004 -0.0001 0.0238 -0.0415 0.0038 -0.0019 -0.7995 0.0157 0.0107 -0.0019 0.0016 -0.0011 0.0008 -0.0001 0.0061 -0.0016 -0.0119 0.0082 0.0294 0.0067 300. (0.19930) BD*( 2) C 8 - C 9 ( 53.20%) 0.7294* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0043 -0.0001 0.0002 0.0000 0.9974 0.0082 0.0156 0.0021 -0.0659 -0.0006 -0.0011 -0.0003 -0.0077 0.0005 -0.0005 0.0003 -0.0123 0.0025 0.0163 0.0064 -0.0004 -0.0008 -0.0007 -0.0000 -0.0003 -0.0001 ( 46.80%) -0.6841* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0006 -0.0000 0.0005 0.0000 0.9974 0.0105 0.0115 0.0028 -0.0667 -0.0009 -0.0008 -0.0000 -0.0041 0.0001 -0.0001 -0.0001 -0.0157 0.0012 -0.0154 -0.0036 0.0013 0.0001 -0.0024 0.0003 0.0000 0.0001 301. (0.01294) BD*( 1) C 8 - H 17 ( 38.77%) 0.6227* C 8 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.05%) 0.0004 -0.5397 -0.0146 -0.0009 0.0014 -0.0472 -0.0000 -0.0009 0.0002 -0.7279 -0.0045 -0.0021 0.0016 0.4191 0.0153 -0.0006 -0.0008 -0.0019 -0.0005 0.0011 0.0005 0.0143 0.0078 0.0119 0.0050 -0.0013 0.0056 ( 61.23%) -0.7825* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0002 0.0016 0.0192 -0.0086 302. (0.01540) BD*( 1) C 9 - C 10 ( 49.78%) 0.7055* C 9 s( 34.73%)p 1.88( 65.16%)d 0.00( 0.11%) -0.0001 -0.5892 0.0120 0.0022 0.0004 0.0438 0.0007 -0.0008 0.0001 0.6865 0.0069 -0.0111 0.0003 -0.4198 0.0442 0.0017 0.0017 -0.0040 0.0004 0.0007 0.0007 0.0127 0.0090 0.0287 -0.0020 0.0006 0.0051 ( 50.22%) -0.7087* C 10 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.11%) -0.0000 -0.5956 0.0103 0.0006 -0.0002 -0.0487 0.0022 0.0006 0.0001 -0.7043 0.0329 0.0079 0.0016 0.3789 0.0281 -0.0088 0.0008 -0.0031 0.0001 0.0013 0.0005 0.0194 0.0072 0.0233 -0.0004 -0.0075 0.0076 303. (0.01363) BD*( 1) C 9 - H 16 ( 37.97%) 0.6162* C 9 s( 29.46%)p 2.39( 70.50%)d 0.00( 0.04%) 0.0004 -0.5424 -0.0197 -0.0005 0.0001 -0.0504 -0.0011 -0.0003 0.0001 -0.7217 -0.0169 -0.0039 0.0021 -0.4257 -0.0092 -0.0023 0.0005 -0.0015 -0.0007 -0.0009 -0.0006 -0.0135 -0.0083 0.0116 0.0044 0.0039 0.0020 ( 62.03%) -0.7876* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0009 0.0012 0.0180 0.0099 304. (0.01540) BD*( 1) C 10 - C 11 ( 50.22%) 0.7087* C 10 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.11%) 0.0000 0.5956 -0.0103 -0.0006 0.0002 -0.0487 0.0022 0.0006 0.0001 -0.7043 0.0329 0.0079 0.0016 -0.3789 -0.0281 0.0088 -0.0008 0.0031 -0.0001 0.0013 0.0005 0.0194 0.0072 -0.0233 0.0004 0.0075 -0.0076 ( 49.78%) -0.7055* C 11 s( 34.73%)p 1.88( 65.16%)d 0.00( 0.11%) 0.0001 0.5892 -0.0120 -0.0022 -0.0004 0.0438 0.0007 -0.0008 0.0001 0.6865 0.0069 -0.0111 0.0003 0.4198 -0.0442 -0.0017 -0.0017 0.0040 -0.0004 0.0007 0.0007 0.0127 0.0090 -0.0287 0.0020 -0.0006 -0.0051 305. (0.01194) BD*( 1) C 10 - H 15 ( 38.28%) 0.6187* C 10 s( 28.89%)p 2.46( 71.06%)d 0.00( 0.05%) 0.0004 -0.5372 -0.0166 -0.0009 0.0004 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.8427 -0.0201 -0.0058 -0.0001 0.0004 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0029 -0.0016 -0.0206 -0.0092 ( 61.72%) -0.7856* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0005 -0.0007 0.0000 0.0000 0.0204 306. (0.01340) BD*( 1) C 11 - C 12 ( 50.39%) 0.7099* C 11 s( 35.69%)p 1.80( 64.19%)d 0.00( 0.12%) 0.0001 0.5973 -0.0124 0.0015 0.0004 0.0014 0.0025 -0.0004 0.0001 -0.0238 0.0415 -0.0038 0.0019 -0.7995 0.0157 0.0107 -0.0019 0.0016 -0.0011 -0.0008 0.0001 -0.0061 0.0016 -0.0119 0.0082 0.0294 0.0067 ( 49.61%) -0.7043* C 12 s( 36.56%)p 1.73( 63.35%)d 0.00( 0.10%) 0.0000 0.6043 -0.0191 0.0002 0.0000 -0.0093 0.0023 -0.0003 0.0000 -0.0090 0.0391 -0.0050 0.0016 0.7947 -0.0142 -0.0071 0.0023 0.0011 -0.0008 -0.0003 -0.0001 0.0069 -0.0016 -0.0109 0.0080 0.0259 0.0075 307. (0.19930) BD*( 2) C 11 - C 12 ( 46.80%) 0.6841* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0006 -0.0000 0.0005 0.0000 -0.9974 -0.0105 -0.0115 -0.0028 0.0667 0.0009 0.0008 0.0000 -0.0041 0.0001 -0.0001 -0.0001 -0.0157 0.0012 0.0154 0.0036 -0.0013 -0.0001 -0.0024 0.0003 0.0000 0.0001 ( 53.20%) -0.7294* C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0043 -0.0001 0.0002 0.0000 -0.9974 -0.0082 -0.0156 -0.0021 0.0659 0.0006 0.0011 0.0003 -0.0077 0.0005 -0.0005 0.0003 -0.0123 0.0025 -0.0163 -0.0064 0.0004 0.0008 -0.0007 -0.0000 -0.0003 -0.0001 308. (0.01363) BD*( 1) C 11 - H 14 ( 37.97%) 0.6162* C 11 s( 29.46%)p 2.39( 70.50%)d 0.00( 0.04%) -0.0004 0.5424 0.0197 0.0005 -0.0001 -0.0504 -0.0011 -0.0003 0.0001 -0.7217 -0.0169 -0.0039 0.0021 0.4257 0.0092 0.0023 -0.0005 0.0015 0.0007 -0.0009 -0.0006 -0.0135 -0.0083 -0.0116 -0.0044 -0.0039 -0.0020 ( 62.03%) -0.7876* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0009 0.0012 0.0180 -0.0099 309. (0.01294) BD*( 1) C 12 - H 13 ( 38.77%) 0.6227* C 12 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.05%) -0.0004 0.5397 0.0146 0.0009 -0.0014 -0.0472 -0.0000 -0.0009 0.0002 -0.7279 -0.0045 -0.0021 0.0016 -0.4191 -0.0153 0.0006 0.0008 0.0019 0.0005 0.0011 0.0005 0.0143 0.0078 -0.0119 -0.0050 0.0013 -0.0056 ( 61.23%) -0.7825* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0002 0.0016 0.0192 0.0086 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 57.1 90.0 54.8 88.6 2.5 120.4 271.1 2.7 2. BD ( 1) C 1 - H 18 61.6 291.7 60.1 292.5 1.6 -- -- -- 4. BD ( 1) C 1 - H 20 147.0 14.1 145.5 14.2 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 122.9 90.0 120.4 91.1 2.7 54.8 268.6 2.5 7. BD ( 1) C 3 - H 4 61.6 111.7 60.1 112.5 1.6 -- -- -- 9. BD ( 1) C 3 - H 6 147.0 194.1 145.5 194.2 1.5 -- -- -- 12. BD ( 1) C 8 - C 9 0.5 327.0 2.0 285.2 1.7 178.8 256.9 1.4 13. BD ( 2) C 8 - C 9 0.5 327.0 89.6 176.2 90.0 89.8 176.2 89.8 14. BD ( 1) C 8 - H 17 118.6 86.2 120.5 86.3 1.9 -- -- -- 15. BD ( 1) C 9 - C 10 60.4 266.2 61.4 266.3 1.0 121.0 86.0 1.5 17. BD ( 1) C 10 - C 11 119.6 266.2 121.0 266.0 1.5 61.4 86.3 1.0 19. BD ( 1) C 11 - C 12 179.5 327.0 178.8 76.9 1.4 2.0 105.2 1.7 20. BD ( 2) C 11 - C 12 179.5 327.0 89.8 356.2 89.8 89.6 356.2 90.0 22. BD ( 1) C 12 - H 13 118.6 266.2 120.5 266.3 1.9 -- -- -- 32. LP*( 1) C 2 -- -- 90.0 1.5 -- -- -- -- 33. LP ( 1) C 7 -- -- 90.0 357.5 -- -- -- -- 34. LP*( 1) C 10 -- -- 90.0 356.1 -- -- -- -- 300. BD*( 2) C 8 - C 9 0.5 327.0 89.6 176.2 90.0 89.8 176.2 89.8 307. BD*( 2) C 11 - C 12 179.5 327.0 89.8 356.2 89.8 89.6 356.2 90.0 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 / 79. RY*( 1) C 3 1.31 1.44 0.039 1. BD ( 1) C 1 - C 2 /117. RY*( 2) C 7 2.39 1.95 0.061 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 1 - H 18 0.59 1.09 0.023 1. BD ( 1) C 1 - C 2 /290. BD*( 1) C 1 - H 19 0.53 1.05 0.021 1. BD ( 1) C 1 - C 2 /293. BD*( 1) C 2 - C 7 1.18 1.20 0.034 1. BD ( 1) C 1 - C 2 /294. BD*( 1) C 3 - H 4 1.59 1.09 0.037 1. BD ( 1) C 1 - C 2 /297. BD*( 1) C 7 - C 8 3.79 1.19 0.060 2. BD ( 1) C 1 - H 18 / 32. LP*( 1) C 2 1.05 0.38 0.021 2. BD ( 1) C 1 - H 18 / 58. RY*( 2) C 2 0.97 1.53 0.035 2. BD ( 1) C 1 - H 18 /292. BD*( 1) C 2 - C 3 3.77 0.92 0.053 3. BD ( 1) C 1 - H 19 / 32. LP*( 1) C 2 13.26 0.37 0.073 3. BD ( 1) C 1 - H 19 /293. BD*( 1) C 2 - C 7 1.14 1.02 0.031 4. BD ( 1) C 1 - H 20 / 32. LP*( 1) C 2 3.90 0.37 0.040 4. BD ( 1) C 1 - H 20 / 57. RY*( 1) C 2 0.68 1.59 0.030 4. BD ( 1) C 1 - H 20 /293. BD*( 1) C 2 - C 7 4.12 1.02 0.058 5. BD ( 1) C 2 - C 3 / 35. RY*( 1) C 1 1.31 1.44 0.039 5. BD ( 1) C 2 - C 3 /117. RY*( 2) C 7 2.39 1.95 0.061 5. BD ( 1) C 2 - C 3 /289. BD*( 1) C 1 - H 18 1.59 1.09 0.037 5. BD ( 1) C 2 - C 3 /293. BD*( 1) C 2 - C 7 1.18 1.20 0.034 5. BD ( 1) C 2 - C 3 /294. BD*( 1) C 3 - H 4 0.59 1.09 0.023 5. BD ( 1) C 2 - C 3 /295. BD*( 1) C 3 - H 5 0.53 1.05 0.021 5. BD ( 1) C 2 - C 3 /298. BD*( 1) C 7 - C 12 3.79 1.19 0.060 6. BD ( 1) C 2 - C 7 / 35. RY*( 1) C 1 1.10 1.50 0.036 6. BD ( 1) C 2 - C 7 / 79. RY*( 1) C 3 1.10 1.50 0.036 6. BD ( 1) C 2 - C 7 /138. RY*( 1) C 8 1.12 1.99 0.042 6. BD ( 1) C 2 - C 7 /226. RY*( 1) C 12 1.12 1.99 0.042 6. BD ( 1) C 2 - C 7 /288. BD*( 1) C 1 - C 2 0.94 1.14 0.029 6. BD ( 1) C 2 - C 7 /291. BD*( 1) C 1 - H 20 0.66 1.13 0.025 6. BD ( 1) C 2 - C 7 /292. BD*( 1) C 2 - C 3 0.94 1.14 0.029 6. BD ( 1) C 2 - C 7 /296. BD*( 1) C 3 - H 6 0.66 1.13 0.025 6. BD ( 1) C 2 - C 7 /297. BD*( 1) C 7 - C 8 3.55 1.24 0.059 6. BD ( 1) C 2 - C 7 /298. BD*( 1) C 7 - C 12 3.55 1.24 0.059 6. BD ( 1) C 2 - C 7 /299. BD*( 1) C 8 - C 9 1.33 1.32 0.038 6. BD ( 1) C 2 - C 7 /306. BD*( 1) C 11 - C 12 1.33 1.32 0.038 7. BD ( 1) C 3 - H 4 / 32. LP*( 1) C 2 1.05 0.38 0.021 7. BD ( 1) C 3 - H 4 / 58. RY*( 2) C 2 0.97 1.53 0.035 7. BD ( 1) C 3 - H 4 /288. BD*( 1) C 1 - C 2 3.77 0.92 0.053 8. BD ( 1) C 3 - H 5 / 32. LP*( 1) C 2 13.26 0.37 0.073 8. BD ( 1) C 3 - H 5 /293. BD*( 1) C 2 - C 7 1.14 1.02 0.031 9. BD ( 1) C 3 - H 6 / 32. LP*( 1) C 2 3.90 0.37 0.040 9. BD ( 1) C 3 - H 6 / 57. RY*( 1) C 2 0.68 1.59 0.030 9. BD ( 1) C 3 - H 6 /293. BD*( 1) C 2 - C 7 4.12 1.02 0.058 10. BD ( 1) C 7 - C 8 / 57. RY*( 1) C 2 1.83 1.78 0.051 10. BD ( 1) C 7 - C 8 /160. RY*( 1) C 9 1.67 1.93 0.051 10. BD ( 1) C 7 - C 8 /161. RY*( 2) C 9 1.54 2.01 0.050 10. BD ( 1) C 7 - C 8 /226. RY*( 1) C 12 0.84 1.94 0.036 10. BD ( 1) C 7 - C 8 /288. BD*( 1) C 1 - C 2 3.27 1.10 0.054 10. BD ( 1) C 7 - C 8 /293. BD*( 1) C 2 - C 7 3.92 1.21 0.062 10. BD ( 1) C 7 - C 8 /298. BD*( 1) C 7 - C 12 3.00 1.20 0.053 10. BD ( 1) C 7 - C 8 /299. BD*( 1) C 8 - C 9 2.35 1.28 0.049 10. BD ( 1) C 7 - C 8 /301. BD*( 1) C 8 - H 17 0.59 1.13 0.023 10. BD ( 1) C 7 - C 8 /303. BD*( 1) C 9 - H 16 2.21 1.14 0.045 10. BD ( 1) C 7 - C 8 /309. BD*( 1) C 12 - H 13 2.09 1.13 0.044 11. BD ( 1) C 7 - C 12 / 57. RY*( 1) C 2 1.83 1.78 0.051 11. BD ( 1) C 7 - C 12 /138. RY*( 1) C 8 0.84 1.94 0.036 11. BD ( 1) C 7 - C 12 /204. RY*( 1) C 11 1.67 1.93 0.051 11. BD ( 1) C 7 - C 12 /205. RY*( 2) C 11 1.54 2.01 0.050 11. BD ( 1) C 7 - C 12 /292. BD*( 1) C 2 - C 3 3.27 1.10 0.054 11. BD ( 1) C 7 - C 12 /293. BD*( 1) C 2 - C 7 3.92 1.21 0.062 11. BD ( 1) C 7 - C 12 /297. BD*( 1) C 7 - C 8 3.00 1.20 0.053 11. BD ( 1) C 7 - C 12 /301. BD*( 1) C 8 - H 17 2.09 1.13 0.044 11. BD ( 1) C 7 - C 12 /306. BD*( 1) C 11 - C 12 2.35 1.28 0.049 11. BD ( 1) C 7 - C 12 /308. BD*( 1) C 11 - H 14 2.21 1.14 0.045 11. BD ( 1) C 7 - C 12 /309. BD*( 1) C 12 - H 13 0.59 1.13 0.023 12. BD ( 1) C 8 - C 9 /116. RY*( 1) C 7 1.36 1.85 0.045 12. BD ( 1) C 8 - C 9 /117. RY*( 2) C 7 0.79 1.99 0.036 12. BD ( 1) C 8 - C 9 /182. RY*( 1) C 10 1.31 1.96 0.045 12. BD ( 1) C 8 - C 9 /183. RY*( 2) C 10 1.17 2.06 0.044 12. BD ( 1) C 8 - C 9 /293. BD*( 1) C 2 - C 7 3.32 1.24 0.058 12. BD ( 1) C 8 - C 9 /297. BD*( 1) C 7 - C 8 2.55 1.23 0.050 12. BD ( 1) C 8 - C 9 /301. BD*( 1) C 8 - H 17 1.06 1.16 0.031 12. BD ( 1) C 8 - C 9 /302. BD*( 1) C 9 - C 10 2.52 1.27 0.051 12. BD ( 1) C 8 - C 9 /303. BD*( 1) C 9 - H 16 1.05 1.17 0.031 12. BD ( 1) C 8 - C 9 /305. BD*( 1) C 10 - H 15 2.03 1.17 0.044 13. BD ( 2) C 8 - C 9 / 33. LP ( 1) C 7 42.35 0.13 0.082 13. BD ( 2) C 8 - C 9 / 34. LP*( 1) C 10 59.43 0.15 0.096 13. BD ( 2) C 8 - C 9 /186. RY*( 5) C 10 1.02 0.75 0.027 13. BD ( 2) C 8 - C 9 /300. BD*( 2) C 8 - C 9 0.74 0.29 0.014 14. BD ( 1) C 8 - H 17 /116. RY*( 1) C 7 1.58 1.66 0.046 14. BD ( 1) C 8 - H 17 /120. RY*( 5) C 7 0.64 2.99 0.039 14. BD ( 1) C 8 - H 17 /160. RY*( 1) C 9 1.29 1.77 0.043 14. BD ( 1) C 8 - H 17 /298. BD*( 1) C 7 - C 12 4.16 1.03 0.059 14. BD ( 1) C 8 - H 17 /299. BD*( 1) C 8 - C 9 0.81 1.11 0.027 14. BD ( 1) C 8 - H 17 /302. BD*( 1) C 9 - C 10 3.93 1.08 0.058 14. BD ( 1) C 8 - H 17 /303. BD*( 1) C 9 - H 16 0.61 0.97 0.022 15. BD ( 1) C 9 - C 10 /138. RY*( 1) C 8 0.91 1.96 0.038 15. BD ( 1) C 9 - C 10 /139. RY*( 2) C 8 1.90 1.95 0.055 15. BD ( 1) C 9 - C 10 /204. RY*( 1) C 11 1.21 1.94 0.043 15. BD ( 1) C 9 - C 10 /205. RY*( 2) C 11 1.56 2.03 0.050 15. BD ( 1) C 9 - C 10 /299. BD*( 1) C 8 - C 9 2.61 1.29 0.052 15. BD ( 1) C 9 - C 10 /301. BD*( 1) C 8 - H 17 2.56 1.14 0.048 15. BD ( 1) C 9 - C 10 /303. BD*( 1) C 9 - H 16 0.89 1.15 0.029 15. BD ( 1) C 9 - C 10 /304. BD*( 1) C 10 - C 11 1.87 1.26 0.043 15. BD ( 1) C 9 - C 10 /305. BD*( 1) C 10 - H 15 0.65 1.15 0.024 15. BD ( 1) C 9 - C 10 /308. BD*( 1) C 11 - H 14 2.22 1.15 0.045 16. BD ( 1) C 9 - H 16 /138. RY*( 1) C 8 1.44 1.76 0.045 16. BD ( 1) C 9 - H 16 /142. RY*( 5) C 8 0.69 2.84 0.040 16. BD ( 1) C 9 - H 16 /182. RY*( 1) C 10 1.23 1.75 0.042 16. BD ( 1) C 9 - H 16 /297. BD*( 1) C 7 - C 8 4.30 1.02 0.059 16. BD ( 1) C 9 - H 16 /299. BD*( 1) C 8 - C 9 0.85 1.10 0.027 16. BD ( 1) C 9 - H 16 /301. BD*( 1) C 8 - H 17 0.58 0.95 0.021 16. BD ( 1) C 9 - H 16 /302. BD*( 1) C 9 - C 10 0.56 1.06 0.022 16. BD ( 1) C 9 - H 16 /304. BD*( 1) C 10 - C 11 3.59 1.06 0.055 16. BD ( 1) C 9 - H 16 /305. BD*( 1) C 10 - H 15 0.54 0.96 0.020 17. BD ( 1) C 10 - C 11 /160. RY*( 1) C 9 1.21 1.94 0.043 17. BD ( 1) C 10 - C 11 /161. RY*( 2) C 9 1.56 2.03 0.050 17. BD ( 1) C 10 - C 11 /226. RY*( 1) C 12 0.91 1.96 0.038 17. BD ( 1) C 10 - C 11 /227. RY*( 2) C 12 1.90 1.95 0.055 17. BD ( 1) C 10 - C 11 /302. BD*( 1) C 9 - C 10 1.87 1.26 0.043 17. BD ( 1) C 10 - C 11 /303. BD*( 1) C 9 - H 16 2.22 1.15 0.045 17. BD ( 1) C 10 - C 11 /305. BD*( 1) C 10 - H 15 0.65 1.15 0.024 17. BD ( 1) C 10 - C 11 /306. BD*( 1) C 11 - C 12 2.61 1.29 0.052 17. BD ( 1) C 10 - C 11 /308. BD*( 1) C 11 - H 14 0.89 1.15 0.029 17. BD ( 1) C 10 - C 11 /309. BD*( 1) C 12 - H 13 2.56 1.14 0.048 18. BD ( 1) C 10 - H 15 /160. RY*( 1) C 9 1.48 1.76 0.046 18. BD ( 1) C 10 - H 15 /204. RY*( 1) C 11 1.48 1.76 0.046 18. BD ( 1) C 10 - H 15 /299. BD*( 1) C 8 - C 9 3.83 1.10 0.058 18. BD ( 1) C 10 - H 15 /303. BD*( 1) C 9 - H 16 0.60 0.96 0.022 18. BD ( 1) C 10 - H 15 /306. BD*( 1) C 11 - C 12 3.83 1.10 0.058 18. BD ( 1) C 10 - H 15 /308. BD*( 1) C 11 - H 14 0.60 0.96 0.022 19. BD ( 1) C 11 - C 12 /116. RY*( 1) C 7 1.36 1.85 0.045 19. BD ( 1) C 11 - C 12 /117. RY*( 2) C 7 0.79 1.99 0.036 19. BD ( 1) C 11 - C 12 /182. RY*( 1) C 10 1.31 1.96 0.045 19. BD ( 1) C 11 - C 12 /183. RY*( 2) C 10 1.17 2.06 0.044 19. BD ( 1) C 11 - C 12 /293. BD*( 1) C 2 - C 7 3.32 1.24 0.058 19. BD ( 1) C 11 - C 12 /298. BD*( 1) C 7 - C 12 2.55 1.23 0.050 19. BD ( 1) C 11 - C 12 /304. BD*( 1) C 10 - C 11 2.52 1.27 0.051 19. BD ( 1) C 11 - C 12 /305. BD*( 1) C 10 - H 15 2.03 1.17 0.044 19. BD ( 1) C 11 - C 12 /308. BD*( 1) C 11 - H 14 1.05 1.17 0.031 19. BD ( 1) C 11 - C 12 /309. BD*( 1) C 12 - H 13 1.06 1.16 0.031 20. BD ( 2) C 11 - C 12 / 33. LP ( 1) C 7 42.35 0.13 0.082 20. BD ( 2) C 11 - C 12 / 34. LP*( 1) C 10 59.43 0.15 0.096 20. BD ( 2) C 11 - C 12 /186. RY*( 5) C 10 1.02 0.75 0.027 20. BD ( 2) C 11 - C 12 /307. BD*( 2) C 11 - C 12 0.74 0.29 0.014 21. BD ( 1) C 11 - H 14 /182. RY*( 1) C 10 1.23 1.75 0.042 21. BD ( 1) C 11 - H 14 /226. RY*( 1) C 12 1.44 1.76 0.045 21. BD ( 1) C 11 - H 14 /230. RY*( 5) C 12 0.69 2.84 0.040 21. BD ( 1) C 11 - H 14 /298. BD*( 1) C 7 - C 12 4.30 1.02 0.059 21. BD ( 1) C 11 - H 14 /302. BD*( 1) C 9 - C 10 3.59 1.06 0.055 21. BD ( 1) C 11 - H 14 /304. BD*( 1) C 10 - C 11 0.56 1.06 0.022 21. BD ( 1) C 11 - H 14 /305. BD*( 1) C 10 - H 15 0.54 0.96 0.020 21. BD ( 1) C 11 - H 14 /306. BD*( 1) C 11 - C 12 0.85 1.10 0.027 21. BD ( 1) C 11 - H 14 /309. BD*( 1) C 12 - H 13 0.58 0.95 0.021 22. BD ( 1) C 12 - H 13 /116. RY*( 1) C 7 1.58 1.66 0.046 22. BD ( 1) C 12 - H 13 /120. RY*( 5) C 7 0.64 2.99 0.039 22. BD ( 1) C 12 - H 13 /204. RY*( 1) C 11 1.29 1.77 0.043 22. BD ( 1) C 12 - H 13 /297. BD*( 1) C 7 - C 8 4.16 1.03 0.059 22. BD ( 1) C 12 - H 13 /304. BD*( 1) C 10 - C 11 3.93 1.08 0.058 22. BD ( 1) C 12 - H 13 /306. BD*( 1) C 11 - C 12 0.81 1.11 0.027 22. BD ( 1) C 12 - H 13 /308. BD*( 1) C 11 - H 14 0.61 0.97 0.022 23. CR ( 1) C 1 / 57. RY*( 1) C 2 1.44 11.12 0.113 23. CR ( 1) C 1 / 58. RY*( 2) C 2 0.60 11.04 0.072 23. CR ( 1) C 1 /273. RY*( 1) H 18 0.53 11.01 0.068 23. CR ( 1) C 1 /278. RY*( 1) H 19 0.56 11.06 0.070 23. CR ( 1) C 1 /283. RY*( 1) H 20 0.55 11.06 0.070 23. CR ( 1) C 1 /293. BD*( 1) C 2 - C 7 0.74 10.55 0.079 24. CR ( 1) C 2 / 37. RY*( 3) C 1 0.89 11.29 0.089 24. CR ( 1) C 2 / 81. RY*( 3) C 3 0.89 11.29 0.089 24. CR ( 1) C 2 /116. RY*( 1) C 7 1.20 11.26 0.104 24. CR ( 1) C 2 /297. BD*( 1) C 7 - C 8 0.82 10.63 0.084 24. CR ( 1) C 2 /298. BD*( 1) C 7 - C 12 0.82 10.63 0.084 25. CR ( 1) C 3 / 57. RY*( 1) C 2 1.44 11.12 0.113 25. CR ( 1) C 3 / 58. RY*( 2) C 2 0.60 11.04 0.072 25. CR ( 1) C 3 /101. RY*( 1) H 4 0.53 11.01 0.068 25. CR ( 1) C 3 /106. RY*( 1) H 5 0.56 11.06 0.070 25. CR ( 1) C 3 /111. RY*( 1) H 6 0.55 11.06 0.070 25. CR ( 1) C 3 /293. BD*( 1) C 2 - C 7 0.74 10.55 0.079 26. CR ( 1) C 7 / 58. RY*( 2) C 2 2.17 11.07 0.138 26. CR ( 1) C 7 /139. RY*( 2) C 8 1.19 11.31 0.103 26. CR ( 1) C 7 /227. RY*( 2) C 12 1.19 11.31 0.103 26. CR ( 1) C 7 /288. BD*( 1) C 1 - C 2 0.75 10.46 0.080 26. CR ( 1) C 7 /292. BD*( 1) C 2 - C 3 0.75 10.46 0.080 26. CR ( 1) C 7 /299. BD*( 1) C 8 - C 9 0.51 10.64 0.066 26. CR ( 1) C 7 /306. BD*( 1) C 11 - C 12 0.51 10.64 0.066 27. CR ( 1) C 8 /116. RY*( 1) C 7 0.51 11.18 0.067 27. CR ( 1) C 8 /117. RY*( 2) C 7 1.25 11.32 0.106 27. CR ( 1) C 8 /161. RY*( 2) C 9 1.80 11.38 0.128 27. CR ( 1) C 8 /268. RY*( 1) H 17 0.53 11.63 0.070 27. CR ( 1) C 8 /293. BD*( 1) C 2 - C 7 0.89 10.57 0.087 27. CR ( 1) C 8 /298. BD*( 1) C 7 - C 12 0.71 10.56 0.078 27. CR ( 1) C 8 /302. BD*( 1) C 9 - C 10 0.72 10.61 0.078 28. CR ( 1) C 9 /139. RY*( 2) C 8 1.12 11.29 0.101 28. CR ( 1) C 9 /183. RY*( 2) C 10 1.44 11.38 0.114 28. CR ( 1) C 9 /297. BD*( 1) C 7 - C 8 0.77 10.54 0.081 28. CR ( 1) C 9 /304. BD*( 1) C 10 - C 11 0.62 10.59 0.073 29. CR ( 1) C 10 /161. RY*( 2) C 9 1.36 11.38 0.111 29. CR ( 1) C 10 /205. RY*( 2) C 11 1.36 11.38 0.111 29. CR ( 1) C 10 /299. BD*( 1) C 8 - C 9 0.66 10.64 0.075 29. CR ( 1) C 10 /306. BD*( 1) C 11 - C 12 0.66 10.64 0.075 30. CR ( 1) C 11 /183. RY*( 2) C 10 1.44 11.38 0.114 30. CR ( 1) C 11 /227. RY*( 2) C 12 1.12 11.29 0.101 30. CR ( 1) C 11 /298. BD*( 1) C 7 - C 12 0.77 10.54 0.081 30. CR ( 1) C 11 /302. BD*( 1) C 9 - C 10 0.62 10.59 0.073 31. CR ( 1) C 12 /116. RY*( 1) C 7 0.51 11.18 0.067 31. CR ( 1) C 12 /117. RY*( 2) C 7 1.25 11.32 0.106 31. CR ( 1) C 12 /205. RY*( 2) C 11 1.80 11.38 0.128 31. CR ( 1) C 12 /248. RY*( 1) H 13 0.53 11.63 0.070 31. CR ( 1) C 12 /293. BD*( 1) C 2 - C 7 0.89 10.57 0.087 31. CR ( 1) C 12 /297. BD*( 1) C 7 - C 8 0.71 10.56 0.078 31. CR ( 1) C 12 /304. BD*( 1) C 10 - C 11 0.72 10.61 0.078 32. LP*( 1) C 2 / 34. LP*( 1) C 10 0.89 0.02 0.005 32. LP*( 1) C 2 / 36. RY*( 2) C 1 0.77 0.88 0.042 32. LP*( 1) C 2 / 64. RY*( 8) C 2 0.57 1.41 0.046 32. LP*( 1) C 2 / 80. RY*( 2) C 3 0.77 0.88 0.042 32. LP*( 1) C 2 /125. RY*( 10) C 7 1.03 1.74 0.069 32. LP*( 1) C 2 /289. BD*( 1) C 1 - H 18 0.51 0.54 0.027 32. LP*( 1) C 2 /290. BD*( 1) C 1 - H 19 3.37 0.51 0.067 32. LP*( 1) C 2 /291. BD*( 1) C 1 - H 20 1.29 0.53 0.042 32. LP*( 1) C 2 /294. BD*( 1) C 3 - H 4 0.51 0.54 0.027 32. LP*( 1) C 2 /295. BD*( 1) C 3 - H 5 3.37 0.51 0.067 32. LP*( 1) C 2 /296. BD*( 1) C 3 - H 6 1.29 0.53 0.042 33. LP ( 1) C 7 / 34. LP*( 1) C 10 1.17 0.02 0.004 33. LP ( 1) C 7 / 64. RY*( 8) C 2 0.69 1.41 0.038 33. LP ( 1) C 7 /140. RY*( 3) C 8 1.84 0.99 0.052 33. LP ( 1) C 7 /228. RY*( 3) C 12 1.84 0.99 0.052 33. LP ( 1) C 7 /300. BD*( 2) C 8 - C 9 48.81 0.16 0.100 33. LP ( 1) C 7 /307. BD*( 2) C 11 - C 12 48.81 0.16 0.100 34. LP*( 1) C 10 /163. RY*( 4) C 9 1.57 0.58 0.042 34. LP*( 1) C 10 /186. RY*( 5) C 10 2.70 0.60 0.056 34. LP*( 1) C 10 /203. RY*( 22) C 10 0.83 0.67 0.033 34. LP*( 1) C 10 /207. RY*( 4) C 11 1.57 0.58 0.042 34. LP*( 1) C 10 /300. BD*( 2) C 8 - C 9 44.61 0.14 0.100 34. LP*( 1) C 10 /307. BD*( 2) C 11 - C 12 44.61 0.14 0.100 300. BD*( 2) C 8 - C 9 /143. RY*( 6) C 8 0.57 1.38 0.079 300. BD*( 2) C 8 - C 9 /163. RY*( 4) C 9 1.13 0.44 0.063 300. BD*( 2) C 8 - C 9 /181. RY*( 22) C 9 0.57 0.49 0.047 307. BD*( 2) C 11 - C 12 /207. RY*( 4) C 11 1.13 0.44 0.063 307. BD*( 2) C 11 - C 12 /225. RY*( 22) C 11 0.57 0.49 0.047 307. BD*( 2) C 11 - C 12 /231. RY*( 6) C 12 0.57 1.38 0.079 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H11) 1. BD ( 1) C 1 - C 2 1.98191 -0.84660 297(v),117(v),294(v),79(v) 293(g),289(g),290(g) 2. BD ( 1) C 1 - H 18 1.98179 -0.68239 292(v),32(v),58(v) 3. BD ( 1) C 1 - H 19 1.92832 -0.66679 32(v),293(v) 4. BD ( 1) C 1 - H 20 1.96380 -0.67132 32(v),293(v),57(v) 5. BD ( 1) C 2 - C 3 1.98191 -0.84660 298(v),117(v),289(v),35(v) 293(g),294(g),295(g) 6. BD ( 1) C 2 - C 7 1.97662 -0.90534 297(g),298(g),299(v),306(v) 138(v),226(v),35(v),79(v) 288(g),292(g),291(v),296(v) 7. BD ( 1) C 3 - H 4 1.98179 -0.68239 288(v),32(v),58(v) 8. BD ( 1) C 3 - H 5 1.92832 -0.66679 32(v),293(v) 9. BD ( 1) C 3 - H 6 1.96380 -0.67132 32(v),293(v),57(v) 10. BD ( 1) C 7 - C 8 1.97258 -0.85801 293(g),288(v),298(g),299(g) 303(v),309(v),57(v),160(v) 161(v),226(v),301(g) 11. BD ( 1) C 7 - C 12 1.97258 -0.85801 293(g),292(v),297(g),306(g) 308(v),301(v),57(v),204(v) 205(v),138(v),309(g) 12. BD ( 1) C 8 - C 9 1.98055 -0.88713 293(v),297(g),302(g),305(v) 116(v),182(v),183(v),301(g) 303(g),117(v) 13. BD ( 2) C 8 - C 9 1.64374 -0.42783 34(v),33(v),186(v),300(g) 14. BD ( 1) C 8 - H 17 1.97817 -0.69600 298(v),302(v),116(v),160(v) 299(g),120(v),303(v) 15. BD ( 1) C 9 - C 10 1.98097 -0.87140 299(g),301(v),308(v),139(v) 304(g),205(v),204(v),138(v) 303(g),305(g) 16. BD ( 1) C 9 - H 16 1.97805 -0.67803 297(v),304(v),138(v),182(v) 299(g),142(v),301(v),302(g) 305(v) 17. BD ( 1) C 10 - C 11 1.98097 -0.87140 306(g),309(v),303(v),227(v) 302(g),161(v),160(v),226(v) 308(g),305(g) 18. BD ( 1) C 10 - H 15 1.97993 -0.68515 299(v),306(v),160(v),204(v) 303(v),308(v) 19. BD ( 1) C 11 - C 12 1.98055 -0.88713 293(v),298(g),304(g),305(v) 116(v),182(v),183(v),309(g) 308(g),117(v) 20. BD ( 2) C 11 - C 12 1.64374 -0.42783 34(v),33(v),186(v),307(g) 21. BD ( 1) C 11 - H 14 1.97805 -0.67803 298(v),302(v),226(v),182(v) 306(g),230(v),309(v),304(g) 305(v) 22. BD ( 1) C 12 - H 13 1.97817 -0.69600 297(v),304(v),116(v),204(v) 306(g),120(v),308(v) 23. CR ( 1) C 1 1.99920 -10.19935 57(v),293(v),58(v),278(v) 283(v),273(v) 24. CR ( 1) C 2 1.99911 -10.29173 116(v),37(v),81(v),297(v) 298(v) 25. CR ( 1) C 3 1.99920 -10.19935 57(v),293(v),58(v),106(v) 111(v),101(v) 26. CR ( 1) C 7 1.99885 -10.22524 58(v),139(v),227(v),288(v) 292(v),299(v),306(v) 27. CR ( 1) C 8 1.99909 -10.22003 161(v),117(v),293(v),302(v) 298(v),268(v),116(v) 28. CR ( 1) C 9 1.99915 -10.20256 183(v),139(v),297(v),304(v) 29. CR ( 1) C 10 1.99918 -10.22257 161(v),205(v),299(v),306(v) 30. CR ( 1) C 11 1.99915 -10.20256 183(v),227(v),298(v),302(v) 31. CR ( 1) C 12 1.99909 -10.22003 205(v),117(v),293(v),304(v) 297(v),248(v),116(v) 32. LP*( 1) C 2 0.60762 -0.30002 33(v),290(v),295(v),291(v) 296(v),125(v),36(v),80(v) 64(g),289(v),294(v) 33. LP ( 1) C 7 1.05981 -0.29855 32(v),300(v),307(v),140(v) 228(v),64(v),34(r) 34. LP*( 1) C 10 0.82009 -0.27943 300(v),307(v),186(g),163(v) 207(v),203(g),33(r),32(r) 35. RY*( 1) C 1 0.00377 0.59193 36. RY*( 2) C 1 0.00070 0.58302 37. RY*( 3) C 1 0.00056 0.99441 38. RY*( 4) C 1 0.00029 1.03879 39. RY*( 5) C 1 0.00021 0.90842 40. RY*( 6) C 1 0.00014 1.35839 41. RY*( 7) C 1 0.00008 0.92960 42. RY*( 8) C 1 0.00006 1.06466 43. RY*( 9) C 1 0.00004 2.26691 44. RY*( 10) C 1 0.00003 1.49739 45. RY*( 11) C 1 0.00001 0.77044 46. RY*( 12) C 1 0.00001 2.69607 47. RY*( 13) C 1 0.00001 0.76644 48. RY*( 14) C 1 0.00000 2.82662 49. RY*( 15) C 1 0.00001 1.04546 50. RY*( 16) C 1 0.00000 2.91702 51. RY*( 17) C 1 0.00000 2.55934 52. RY*( 18) C 1 0.00000 2.66684 53. RY*( 19) C 1 0.00001 1.02891 54. RY*( 20) C 1 0.00000 3.20974 55. RY*( 21) C 1 0.00000 22.59418 56. RY*( 22) C 1 0.00000 3.01670 57. RY*( 1) C 2 0.00592 0.91911 58. RY*( 2) C 2 0.00189 0.84534 59. RY*( 3) C 2 0.00140 1.77630 60. RY*( 4) C 2 0.00099 1.24964 61. RY*( 5) C 2 0.00066 2.27858 62. RY*( 6) C 2 0.00046 1.75068 63. RY*( 7) C 2 0.00023 1.98106 64. RY*( 8) C 2 0.00015 1.11344 65. RY*( 9) C 2 0.00011 1.94033 66. RY*( 10) C 2 0.00011 3.05719 67. RY*( 11) C 2 0.00012 2.31121 68. RY*( 12) C 2 0.00008 1.56904 69. RY*( 13) C 2 0.00007 2.05985 70. RY*( 14) C 2 0.00005 2.52745 71. RY*( 15) C 2 0.00000 2.20005 72. RY*( 16) C 2 0.00001 2.47209 73. RY*( 17) C 2 0.00000 19.02015 74. RY*( 18) C 2 0.00001 2.68806 75. RY*( 19) C 2 0.00000 2.46313 76. RY*( 20) C 2 0.00000 2.50227 77. RY*( 21) C 2 0.00000 1.26797 78. RY*( 22) C 2 0.00000 1.72459 79. RY*( 1) C 3 0.00377 0.59193 80. RY*( 2) C 3 0.00070 0.58302 81. RY*( 3) C 3 0.00056 0.99441 82. RY*( 4) C 3 0.00029 1.03879 83. RY*( 5) C 3 0.00021 0.90842 84. RY*( 6) C 3 0.00014 1.35839 85. RY*( 7) C 3 0.00008 0.92960 86. RY*( 8) C 3 0.00006 1.06466 87. RY*( 9) C 3 0.00004 2.26691 88. RY*( 10) C 3 0.00003 1.49739 89. RY*( 11) C 3 0.00001 0.77044 90. RY*( 12) C 3 0.00001 2.69607 91. RY*( 13) C 3 0.00001 0.76644 92. RY*( 14) C 3 0.00000 2.82662 93. RY*( 15) C 3 0.00001 1.04546 94. RY*( 16) C 3 0.00000 2.91702 95. RY*( 17) C 3 0.00000 2.55934 96. RY*( 18) C 3 0.00000 2.66684 97. RY*( 19) C 3 0.00001 1.02891 98. RY*( 20) C 3 0.00000 3.20974 99. RY*( 21) C 3 0.00000 22.59418 100. RY*( 22) C 3 0.00000 3.01670 101. RY*( 1) H 4 0.00060 0.81384 102. RY*( 2) H 4 0.00015 1.97895 103. RY*( 3) H 4 0.00013 1.82969 104. RY*( 4) H 4 0.00008 2.08377 105. RY*( 5) H 4 0.00003 2.31727 106. RY*( 1) H 5 0.00083 0.86479 107. RY*( 2) H 5 0.00015 1.82938 108. RY*( 3) H 5 0.00011 1.78890 109. RY*( 4) H 5 0.00005 1.90510 110. RY*( 5) H 5 0.00003 2.43912 111. RY*( 1) H 6 0.00080 0.85772 112. RY*( 2) H 6 0.00013 1.88428 113. RY*( 3) H 6 0.00009 1.84635 114. RY*( 4) H 6 0.00007 2.17299 115. RY*( 5) H 6 0.00003 2.18286 116. RY*( 1) C 7 0.00729 0.96461 117. RY*( 2) C 7 0.00665 1.10083 118. RY*( 3) C 7 0.00120 0.52047 119. RY*( 4) C 7 0.00112 1.12332 120. RY*( 5) C 7 0.00088 2.29021 121. RY*( 6) C 7 0.00068 0.84989 122. RY*( 7) C 7 0.00046 2.28831 123. RY*( 8) C 7 0.00041 2.31404 124. RY*( 9) C 7 0.00029 1.57261 125. RY*( 10) C 7 0.00018 1.44096 126. RY*( 11) C 7 0.00016 2.15078 127. RY*( 12) C 7 0.00012 2.74426 128. RY*( 13) C 7 0.00008 1.58544 129. RY*( 14) C 7 0.00007 2.98945 130. RY*( 15) C 7 0.00005 2.30178 131. RY*( 16) C 7 0.00004 1.83903 132. RY*( 17) C 7 0.00004 3.23322 133. RY*( 18) C 7 0.00000 0.36802 134. RY*( 19) C 7 0.00000 2.68098 135. RY*( 20) C 7 0.00000 3.37054 136. RY*( 21) C 7 0.00000 2.63593 137. RY*( 22) C 7 0.00001 20.37004 138. RY*( 1) C 8 0.00571 1.08613 139. RY*( 2) C 8 0.00215 1.08354 140. RY*( 3) C 8 0.00102 0.69373 141. RY*( 4) C 8 0.00072 1.56241 142. RY*( 5) C 8 0.00049 2.15773 143. RY*( 6) C 8 0.00044 1.24809 144. RY*( 7) C 8 0.00032 1.10885 145. RY*( 8) C 8 0.00018 2.84337 146. RY*( 9) C 8 0.00013 1.38286 147. RY*( 10) C 8 0.00003 2.35723 148. RY*( 11) C 8 0.00004 1.60101 149. RY*( 12) C 8 0.00004 2.76794 150. RY*( 13) C 8 0.00004 3.13674 151. RY*( 14) C 8 0.00001 2.32074 152. RY*( 15) C 8 0.00001 0.91664 153. RY*( 16) C 8 0.00001 2.49470 154. RY*( 17) C 8 0.00000 2.63831 155. RY*( 18) C 8 0.00000 19.20374 156. RY*( 19) C 8 0.00001 1.83069 157. RY*( 20) C 8 0.00000 3.32116 158. RY*( 21) C 8 0.00000 1.17090 159. RY*( 22) C 8 0.00000 2.65167 160. RY*( 1) C 9 0.00641 1.07129 161. RY*( 2) C 9 0.00225 1.15533 162. RY*( 3) C 9 0.00064 1.82886 163. RY*( 4) C 9 0.00059 0.30396 164. RY*( 5) C 9 0.00051 1.87254 165. RY*( 6) C 9 0.00022 2.66081 166. RY*( 7) C 9 0.00013 1.97546 167. RY*( 8) C 9 0.00011 1.49321 168. RY*( 9) C 9 0.00009 2.05201 169. RY*( 10) C 9 0.00005 1.99078 170. RY*( 11) C 9 0.00002 2.19225 171. RY*( 12) C 9 0.00002 2.31019 172. RY*( 13) C 9 0.00002 2.44828 173. RY*( 14) C 9 0.00000 1.99393 174. RY*( 15) C 9 0.00000 1.61613 175. RY*( 16) C 9 0.00000 1.89255 176. RY*( 17) C 9 0.00001 2.86499 177. RY*( 18) C 9 0.00000 2.64068 178. RY*( 19) C 9 0.00000 1.49669 179. RY*( 20) C 9 0.00000 3.07257 180. RY*( 21) C 9 0.00000 19.33883 181. RY*( 22) C 9 0.00001 0.35107 182. RY*( 1) C 10 0.00613 1.07222 183. RY*( 2) C 10 0.00203 1.17258 184. RY*( 3) C 10 0.00067 1.24271 185. RY*( 4) C 10 0.00066 1.75293 186. RY*( 5) C 10 0.00035 0.31969 187. RY*( 6) C 10 0.00033 2.49451 188. RY*( 7) C 10 0.00014 1.57463 189. RY*( 8) C 10 0.00011 2.57278 190. RY*( 9) C 10 0.00005 2.32373 191. RY*( 10) C 10 0.00004 3.29581 192. RY*( 11) C 10 0.00002 2.20593 193. RY*( 12) C 10 0.00001 2.67958 194. RY*( 13) C 10 0.00002 3.08393 195. RY*( 14) C 10 0.00001 1.59436 196. RY*( 15) C 10 0.00000 1.03125 197. RY*( 16) C 10 0.00000 2.82858 198. RY*( 17) C 10 0.00000 18.86485 199. RY*( 18) C 10 0.00000 0.86991 200. RY*( 19) C 10 0.00000 2.51401 201. RY*( 20) C 10 0.00000 3.25668 202. RY*( 21) C 10 0.00000 1.65997 203. RY*( 22) C 10 0.00001 0.38777 204. RY*( 1) C 11 0.00641 1.07129 205. RY*( 2) C 11 0.00225 1.15533 206. RY*( 3) C 11 0.00064 1.82886 207. RY*( 4) C 11 0.00059 0.30396 208. RY*( 5) C 11 0.00051 1.87254 209. RY*( 6) C 11 0.00022 2.66081 210. RY*( 7) C 11 0.00013 1.97546 211. RY*( 8) C 11 0.00011 1.49321 212. RY*( 9) C 11 0.00009 2.05201 213. RY*( 10) C 11 0.00005 1.99078 214. RY*( 11) C 11 0.00002 2.19225 215. RY*( 12) C 11 0.00002 2.31019 216. RY*( 13) C 11 0.00002 2.44828 217. RY*( 14) C 11 0.00000 1.99393 218. RY*( 15) C 11 0.00000 1.61613 219. RY*( 16) C 11 0.00000 1.89255 220. RY*( 17) C 11 0.00001 2.86499 221. RY*( 18) C 11 0.00000 2.64068 222. RY*( 19) C 11 0.00000 1.49669 223. RY*( 20) C 11 0.00000 3.07257 224. RY*( 21) C 11 0.00000 19.33883 225. RY*( 22) C 11 0.00001 0.35107 226. RY*( 1) C 12 0.00571 1.08613 227. RY*( 2) C 12 0.00215 1.08354 228. RY*( 3) C 12 0.00102 0.69373 229. RY*( 4) C 12 0.00072 1.56241 230. RY*( 5) C 12 0.00049 2.15773 231. RY*( 6) C 12 0.00044 1.24809 232. RY*( 7) C 12 0.00032 1.10885 233. RY*( 8) C 12 0.00018 2.84337 234. RY*( 9) C 12 0.00013 1.38286 235. RY*( 10) C 12 0.00003 2.35723 236. RY*( 11) C 12 0.00004 1.60101 237. RY*( 12) C 12 0.00004 2.76794 238. RY*( 13) C 12 0.00004 3.13673 239. RY*( 14) C 12 0.00001 2.32074 240. RY*( 15) C 12 0.00001 0.91664 241. RY*( 16) C 12 0.00001 2.49470 242. RY*( 17) C 12 0.00000 2.63831 243. RY*( 18) C 12 0.00000 19.20375 244. RY*( 19) C 12 0.00001 1.83069 245. RY*( 20) C 12 0.00000 3.32116 246. RY*( 21) C 12 0.00000 1.17090 247. RY*( 22) C 12 0.00000 2.65167 248. RY*( 1) H 13 0.00066 1.40699 249. RY*( 2) H 13 0.00018 1.58386 250. RY*( 3) H 13 0.00019 1.78674 251. RY*( 4) H 13 0.00006 2.49397 252. RY*( 5) H 13 0.00004 2.40598 253. RY*( 1) H 14 0.00043 1.18803 254. RY*( 2) H 14 0.00019 1.76981 255. RY*( 3) H 14 0.00017 1.90126 256. RY*( 4) H 14 0.00004 2.41845 257. RY*( 5) H 14 0.00004 2.42718 258. RY*( 1) H 15 0.00027 1.10426 259. RY*( 2) H 15 0.00017 2.00980 260. RY*( 3) H 15 0.00016 1.75282 261. RY*( 4) H 15 0.00005 2.39799 262. RY*( 5) H 15 0.00004 2.38753 263. RY*( 1) H 16 0.00043 1.18803 264. RY*( 2) H 16 0.00019 1.76981 265. RY*( 3) H 16 0.00017 1.90126 266. RY*( 4) H 16 0.00004 2.41845 267. RY*( 5) H 16 0.00004 2.42718 268. RY*( 1) H 17 0.00066 1.40699 269. RY*( 2) H 17 0.00018 1.58386 270. RY*( 3) H 17 0.00019 1.78674 271. RY*( 4) H 17 0.00006 2.49397 272. RY*( 5) H 17 0.00004 2.40598 273. RY*( 1) H 18 0.00060 0.81384 274. RY*( 2) H 18 0.00015 1.97895 275. RY*( 3) H 18 0.00013 1.82969 276. RY*( 4) H 18 0.00008 2.08377 277. RY*( 5) H 18 0.00003 2.31727 278. RY*( 1) H 19 0.00083 0.86479 279. RY*( 2) H 19 0.00015 1.82938 280. RY*( 3) H 19 0.00011 1.78890 281. RY*( 4) H 19 0.00005 1.90510 282. RY*( 5) H 19 0.00003 2.43912 283. RY*( 1) H 20 0.00080 0.85772 284. RY*( 2) H 20 0.00013 1.88428 285. RY*( 3) H 20 0.00009 1.84635 286. RY*( 4) H 20 0.00007 2.17299 287. RY*( 5) H 20 0.00003 2.18286 288. BD*( 1) C 1 - C 2 0.01451 0.23879 289. BD*( 1) C 1 - H 18 0.00676 0.23969 290. BD*( 1) C 1 - H 19 0.00634 0.20822 291. BD*( 1) C 1 - H 20 0.00644 0.22680 292. BD*( 1) C 2 - C 3 0.01451 0.23879 293. BD*( 1) C 2 - C 7 0.03136 0.35358 294. BD*( 1) C 3 - H 4 0.00676 0.23969 295. BD*( 1) C 3 - H 5 0.00634 0.20822 296. BD*( 1) C 3 - H 6 0.00644 0.22680 297. BD*( 1) C 7 - C 8 0.02639 0.33862 298. BD*( 1) C 7 - C 12 0.02639 0.33862 299. BD*( 1) C 8 - C 9 0.01340 0.41781 300. BD*( 2) C 8 - C 9 0.19930 -0.13676 307(r),34(v),33(v),163(g) 181(g),143(g) 301. BD*( 1) C 8 - H 17 0.01294 0.27277 302. BD*( 1) C 9 - C 10 0.01540 0.38639 303. BD*( 1) C 9 - H 16 0.01363 0.27864 304. BD*( 1) C 10 - C 11 0.01540 0.38639 305. BD*( 1) C 10 - H 15 0.01194 0.27998 306. BD*( 1) C 11 - C 12 0.01340 0.41781 307. BD*( 2) C 11 - C 12 0.19930 -0.13676 300(r),34(v),33(v),207(g) 225(g),231(g) 308. BD*( 1) C 11 - H 14 0.01363 0.27864 309. BD*( 1) C 12 - H 13 0.01294 0.27277 ------------------------------- Total Lewis 61.78815 ( 96.5440%) Valence non-Lewis 2.10123 ( 3.2832%) Rydberg non-Lewis 0.11062 ( 0.1728%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C9H11(1+)\KDEGLOPPER\26-M ar-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H11 (+1) 2-phenyl propyl cation\\1,1\C\C,1,1.483825065\C,2,1.483825065,1,1 14.1522441\H,3,1.084989818,2,115.3051303,1,158.9062866,0\H,3,1.1001209 33,2,107.5375994,1,-80.26995972,0\H,3,1.092232357,2,110.1846928,1,34.2 0729346,0\C,2,1.411464,1,122.923878,3,-180.,0\C,7,1.427236685,2,121.08 10931,1,176.692247,0\C,8,1.375798218,7,120.8353322,2,-179.4997496,0\C, 9,1.398417396,8,119.7914172,7,-0.98930713,0\C,10,1.398417396,9,120.897 6025,8,0.49732321,0\C,11,1.375798218,10,119.7914172,9,0.49732321,0\H,1 2,1.079967119,11,118.8595253,10,179.9797582,0\H,11,1.082104795,10,120. 042739,9,-179.7931055,0\H,10,1.083736,11,119.5511987,12,-179.5026768,0 \H,9,1.082104795,10,120.042739,11,-179.7931055,0\H,8,1.079967119,9,118 .8595253,10,179.9797582,0\H,1,1.084989818,2,115.3051303,3,158.9062866, 0\H,1,1.100120933,2,107.5375994,3,-80.26995972,0\H,1,1.092232357,2,110 .1846928,3,34.20729346,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-349.4 149847\RMSD=3.456e-09\Dipole=0.5317563,0.,-0.344323\Quadrupole=8.44260 46,-11.7045444,3.2619398,-0.4314019,-5.7766235,-0.6662369\PG=C02 [C2(C 1C1C1H1),X(C6H10)]\\@ The archive entry for this job was punched. PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 5 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.4 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 26 17:17:05 2026.