Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146448/Gau-2721574.inp" -scrdir="/scratch/webmo-1704971/146448/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2721576. 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 4-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------- C10H14 tert-butyl benzene Cs ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 17 B19 1 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 Variables: B1 1.5378 B2 1.40138 B3 1.38857 B4 1.39182 B5 1.38773 B6 1.39666 B7 1.08138 B8 1.08402 B9 1.0835 B10 1.08401 B11 1.08351 B12 1.54465 B13 1.09351 B14 1.09252 B15 1.09137 B16 1.54465 B17 1.09252 B18 1.09351 B19 1.09137 B20 1.53778 B21 1.09243 B22 1.09243 B23 1.09242 A1 119.89323 A2 121.63616 A3 120.25063 A4 119.03342 A5 117.22992 A6 120.24127 A7 120.10655 A8 120.52224 A9 120.09774 A10 118.53862 A11 109.46665 A12 110.29998 A13 110.89594 A14 111.85486 A15 109.46665 A16 110.89594 A17 110.29998 A18 111.85486 A19 112.41048 A20 111.89477 A21 111.89477 A22 109.56047 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 -59.88958 D11 179.80037 D12 -60.46315 D13 59.89762 D14 59.88958 D15 60.46315 D16 -179.80037 D17 -59.89762 D18 180. D19 -60.8546 D20 60.8546 D21 180. 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 1.537805 3 6 0 1.214937 0.000000 2.236234 4 6 0 1.257171 0.000000 3.624161 5 6 0 0.076760 0.000000 4.361580 6 6 0 -1.137294 0.000000 3.689366 7 6 0 -1.172969 0.000000 2.295961 8 1 0 -2.137497 0.000000 1.807011 9 1 0 -2.067256 0.000000 4.246387 10 1 0 0.106053 0.000000 5.444682 11 1 0 2.215104 0.000000 4.131547 12 1 0 2.150607 0.000000 1.689877 13 6 0 0.730603 1.259829 -0.514766 14 1 0 0.741674 1.271796 -1.608159 15 1 0 0.230847 2.168198 -0.170220 16 1 0 1.765767 1.298025 -0.171168 17 6 0 0.730603 -1.259829 -0.514766 18 1 0 0.230847 -2.168198 -0.170220 19 1 0 0.741674 -1.271796 -1.608159 20 1 0 1.765767 -1.298025 -0.171168 21 6 0 -1.421644 0.000000 -0.586263 22 1 0 -1.986456 -0.885297 -0.285184 23 1 0 -1.986456 0.885297 -0.285184 24 1 0 -1.367327 0.000000 -1.677334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537805 0.000000 3 C 2.544959 1.401383 0.000000 4 C 3.836017 2.435849 1.388570 0.000000 5 C 4.362255 2.824818 2.410921 1.391818 0.000000 6 C 3.860681 2.433650 2.764884 2.395353 1.387731 7 C 2.578234 1.396659 2.388653 2.769422 2.414250 8 H 2.798961 2.154383 3.379800 3.850430 3.380644 9 H 4.722855 3.407340 3.848833 3.382157 2.147109 10 H 5.445714 3.908316 3.394667 2.153919 1.083498 11 H 4.687895 3.410892 2.143022 1.084009 2.150682 12 H 2.735104 2.155977 1.083505 2.130654 3.382135 13 C 1.544647 2.516744 3.064270 4.358344 5.078723 14 H 2.180303 3.473418 4.076861 5.409286 6.139817 15 H 2.187087 2.769787 3.385341 4.489070 5.026135 16 H 2.198204 2.779099 2.789958 4.043274 5.008335 17 C 1.544647 2.516744 3.064270 4.358344 5.078723 18 H 2.187087 2.769787 3.385341 4.489070 5.026135 19 H 2.180303 3.473418 4.076861 5.409286 6.139817 20 H 2.198204 2.779099 2.789958 4.043274 5.008335 21 C 1.537783 2.555922 3.862389 4.990363 5.169755 22 H 2.193419 2.837789 4.170158 5.156341 5.160719 23 H 2.193419 2.837789 4.170158 5.156341 5.160719 24 H 2.164031 3.493809 4.688720 5.915559 6.209175 6 7 8 9 10 6 C 0.000000 7 C 1.393862 0.000000 8 H 2.131588 1.081382 0.000000 9 H 1.084022 2.145673 2.440387 0.000000 10 H 2.151057 3.398579 4.273894 2.481770 0.000000 11 H 3.381434 3.853364 4.934431 4.283900 2.484435 12 H 3.848149 3.378387 4.289704 4.932152 4.275367 13 C 4.769794 3.620904 3.899208 5.664254 6.123092 14 H 5.762964 4.530505 4.644403 6.616892 7.194723 15 H 4.633497 3.571250 3.770886 5.430357 6.020280 16 H 5.001635 4.050650 4.564377 5.990971 5.998107 17 C 4.769794 3.620904 3.899208 5.664254 6.123092 18 H 4.633497 3.571250 3.770886 5.430357 6.020280 19 H 5.762964 4.530505 4.644403 6.616892 7.194723 20 H 5.001635 4.050650 4.564377 5.990971 5.998107 21 C 4.285074 2.892932 2.498041 4.875585 6.221427 22 H 4.159552 2.847423 2.276806 4.617946 6.163904 23 H 4.159552 2.847423 2.276806 4.617946 6.163904 24 H 5.371627 3.978045 3.568448 5.964928 7.272823 11 12 13 14 15 11 H 0.000000 12 H 2.442522 0.000000 13 C 5.037771 2.909300 0.000000 14 H 6.060749 3.805206 1.093514 0.000000 15 H 5.209947 3.441877 1.092521 1.769788 0.000000 16 H 4.516650 2.301403 1.091367 1.764765 1.764421 17 C 5.037771 2.909300 2.519658 2.757672 3.481356 18 H 5.209947 3.441877 3.481356 3.763266 4.336396 19 H 6.060749 3.805206 2.757672 2.543592 3.763266 20 H 4.516650 2.301403 2.780691 3.117321 3.790868 21 C 5.956817 4.235775 2.494885 2.709553 2.757699 22 H 6.159900 4.669037 3.469393 3.721022 3.775378 23 H 6.159900 4.669037 2.752343 3.056523 2.564271 24 H 6.824727 4.869698 2.709252 2.463765 3.086525 16 17 18 19 20 16 H 0.000000 17 C 2.780691 0.000000 18 H 3.790868 1.092521 0.000000 19 H 3.117321 1.093514 1.769788 0.000000 20 H 2.596050 1.091367 1.764421 1.764765 0.000000 21 C 3.466520 2.494885 2.757699 2.709553 3.466520 22 H 4.342703 2.752343 2.564271 3.056523 3.776575 23 H 3.776575 3.469393 3.775378 3.721022 4.342703 24 H 3.710752 2.709252 3.086525 2.463765 3.710752 21 22 23 24 21 C 0.000000 22 H 1.092434 0.000000 23 H 1.092434 1.770594 0.000000 24 H 1.092421 1.762144 1.762144 0.000000 Stoichiometry C10H14 Framework group CS[SG(C8H6),X(C2H8)] Deg. of freedom 40 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515559 -1.364909 -0.000000 2 6 0 -0.000122 0.083855 0.000000 3 6 0 -1.378921 0.334432 -0.000000 4 6 0 -1.884131 1.627834 -0.000000 5 6 0 -1.019350 2.718389 0.000000 6 6 0 0.349826 2.492213 0.000000 7 6 0 0.850694 1.191451 0.000000 8 1 0 1.923337 1.054253 0.000000 9 1 0 1.039153 3.328832 0.000000 10 1 0 -1.410150 3.728955 0.000000 11 1 0 -2.956743 1.784612 -0.000000 12 1 0 -2.077201 -0.494054 -0.000000 13 6 0 -0.000122 -2.094867 1.259829 14 1 0 0.356102 -3.128663 1.271796 15 1 0 0.355159 -1.602684 2.168198 16 1 0 -1.090569 -2.118291 1.298025 17 6 0 -0.000122 -2.094867 -1.259829 18 1 0 0.355159 -1.602684 -2.168198 19 1 0 0.356102 -3.128663 -1.271796 20 1 0 -1.090569 -2.118291 -1.298025 21 6 0 2.051483 -1.440499 0.000000 22 1 0 2.482629 -0.967451 -0.885297 23 1 0 2.482629 -0.967451 0.885297 24 1 0 2.366186 -2.486609 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5609739 0.9460471 0.8152176 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 **** 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 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 **** 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 **** 21 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 **** 22 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 **** 23 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 **** 24 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 251 symmetry adapted cartesian basis functions of A' symmetry. There are 123 symmetry adapted cartesian basis functions of A" symmetry. There are 233 symmetry adapted basis functions of A' symmetry. There are 121 symmetry adapted basis functions of A" symmetry. 354 basis functions, 532 primitive gaussians, 374 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 517.4001936298 Hartrees. NAtoms= 24 NActive= 24 NUniq= 19 SFac= 1.60D+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= 354 RedAO= T EigKep= 1.29D-06 NBF= 233 121 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 233 121 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -389.616394754 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19179 -10.17992 -10.17212 -10.17164 -10.17006 Alpha occ. eigenvalues -- -10.16993 -10.16932 -10.15925 -10.15909 -10.15909 Alpha occ. eigenvalues -- -0.86416 -0.81837 -0.74778 -0.73721 -0.69002 Alpha occ. eigenvalues -- -0.68882 -0.61533 -0.60296 -0.55231 -0.51454 Alpha occ. eigenvalues -- -0.46289 -0.46071 -0.44753 -0.44399 -0.42729 Alpha occ. eigenvalues -- -0.42042 -0.39963 -0.38315 -0.37574 -0.37025 Alpha occ. eigenvalues -- -0.36312 -0.35530 -0.33603 -0.32641 -0.32134 Alpha occ. eigenvalues -- -0.25518 -0.24737 Alpha virt. eigenvalues -- -0.01400 -0.01069 -0.00172 0.01420 0.01841 Alpha virt. eigenvalues -- 0.02967 0.03454 0.03671 0.04184 0.05547 Alpha virt. eigenvalues -- 0.05968 0.05974 0.06348 0.06792 0.07762 Alpha virt. eigenvalues -- 0.09214 0.09521 0.09669 0.10143 0.10398 Alpha virt. eigenvalues -- 0.11710 0.12678 0.13031 0.13176 0.13772 Alpha virt. eigenvalues -- 0.13850 0.15253 0.16201 0.16250 0.16351 Alpha virt. eigenvalues -- 0.17012 0.17051 0.18139 0.18666 0.19297 Alpha virt. eigenvalues -- 0.19417 0.19904 0.20503 0.20608 0.21303 Alpha virt. eigenvalues -- 0.21701 0.22000 0.22290 0.22934 0.23709 Alpha virt. eigenvalues -- 0.24069 0.24604 0.24774 0.25051 0.25650 Alpha virt. eigenvalues -- 0.26178 0.26811 0.26849 0.27150 0.27861 Alpha virt. eigenvalues -- 0.30279 0.30541 0.31529 0.31959 0.32299 Alpha virt. eigenvalues -- 0.33331 0.34100 0.35563 0.36944 0.38167 Alpha virt. eigenvalues -- 0.41999 0.44429 0.44462 0.46283 0.48096 Alpha virt. eigenvalues -- 0.48424 0.49584 0.49753 0.51259 0.51883 Alpha virt. eigenvalues -- 0.52315 0.52342 0.53634 0.53866 0.54375 Alpha virt. eigenvalues -- 0.54718 0.55008 0.57464 0.58084 0.58341 Alpha virt. eigenvalues -- 0.60309 0.61607 0.62185 0.63080 0.63196 Alpha virt. eigenvalues -- 0.63482 0.64058 0.64633 0.64644 0.65224 Alpha virt. eigenvalues -- 0.65694 0.65886 0.67804 0.68010 0.68671 Alpha virt. eigenvalues -- 0.69876 0.71394 0.72302 0.73084 0.75108 Alpha virt. eigenvalues -- 0.75752 0.76447 0.77536 0.78526 0.79192 Alpha virt. eigenvalues -- 0.79511 0.80614 0.81857 0.82493 0.83514 Alpha virt. eigenvalues -- 0.84014 0.84053 0.84821 0.86059 0.87019 Alpha virt. eigenvalues -- 0.90093 0.90162 0.92149 0.93446 0.95495 Alpha virt. eigenvalues -- 1.00643 1.03168 1.03366 1.05249 1.05480 Alpha virt. eigenvalues -- 1.07761 1.09647 1.10598 1.14118 1.14208 Alpha virt. eigenvalues -- 1.17125 1.18586 1.19502 1.20857 1.22388 Alpha virt. eigenvalues -- 1.23463 1.23830 1.26000 1.27703 1.29373 Alpha virt. eigenvalues -- 1.29446 1.30892 1.31014 1.33858 1.35031 Alpha virt. eigenvalues -- 1.35582 1.36220 1.36349 1.39685 1.40426 Alpha virt. eigenvalues -- 1.41189 1.44519 1.46173 1.48510 1.48648 Alpha virt. eigenvalues -- 1.48753 1.49971 1.52263 1.52576 1.54486 Alpha virt. eigenvalues -- 1.56881 1.60017 1.61948 1.65472 1.66263 Alpha virt. eigenvalues -- 1.69100 1.69286 1.76964 1.78316 1.78942 Alpha virt. eigenvalues -- 1.80996 1.87828 1.90920 1.92001 1.93123 Alpha virt. eigenvalues -- 1.93669 1.95875 1.99595 2.00080 2.01284 Alpha virt. eigenvalues -- 2.03193 2.10450 2.14694 2.18666 2.21320 Alpha virt. eigenvalues -- 2.22849 2.26089 2.27675 2.28873 2.29679 Alpha virt. eigenvalues -- 2.31545 2.34753 2.35199 2.36485 2.37231 Alpha virt. eigenvalues -- 2.38658 2.41740 2.42208 2.42995 2.44697 Alpha virt. eigenvalues -- 2.46833 2.49229 2.55380 2.61618 2.65121 Alpha virt. eigenvalues -- 2.66225 2.66872 2.67542 2.71042 2.73772 Alpha virt. eigenvalues -- 2.74333 2.74555 2.76027 2.77237 2.78752 Alpha virt. eigenvalues -- 2.82041 2.83567 2.85188 2.85192 2.85436 Alpha virt. eigenvalues -- 2.89091 2.91525 2.96217 2.97272 2.98985 Alpha virt. eigenvalues -- 3.04211 3.05330 3.07133 3.08027 3.13299 Alpha virt. eigenvalues -- 3.15799 3.16337 3.19320 3.21625 3.22945 Alpha virt. eigenvalues -- 3.23827 3.24695 3.26535 3.28744 3.29644 Alpha virt. eigenvalues -- 3.30049 3.32192 3.32991 3.33217 3.34479 Alpha virt. eigenvalues -- 3.38479 3.40345 3.40883 3.43969 3.48058 Alpha virt. eigenvalues -- 3.51020 3.51397 3.51769 3.56561 3.56748 Alpha virt. eigenvalues -- 3.57512 3.58464 3.59520 3.60028 3.61584 Alpha virt. eigenvalues -- 3.62689 3.65943 3.66071 3.66937 3.67619 Alpha virt. eigenvalues -- 3.67958 3.69225 3.72783 3.74343 3.75409 Alpha virt. eigenvalues -- 3.76739 3.77887 3.81022 3.82752 3.84749 Alpha virt. eigenvalues -- 3.86195 3.90277 3.91009 3.94269 3.94624 Alpha virt. eigenvalues -- 3.96362 3.96850 3.97809 4.02239 4.09397 Alpha virt. eigenvalues -- 4.14683 4.17971 4.22648 4.23635 4.23904 Alpha virt. eigenvalues -- 4.26510 4.28977 4.34828 4.43936 4.48162 Alpha virt. eigenvalues -- 4.53628 4.56848 4.62227 4.66343 4.84765 Alpha virt. eigenvalues -- 4.91302 5.30677 23.68885 23.85035 24.00962 Alpha virt. eigenvalues -- 24.01503 24.03392 24.05714 24.08694 24.12493 Alpha virt. eigenvalues -- 24.14553 24.19641 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19179 -10.17992 -10.17212 -10.17164 -10.17006 1 1 C 1S 0.56306 -0.00541 0.00012 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0.09554 40 4PZ 0.28597 41 5S -0.34017 42 5PX -0.29553 43 5PY -0.02134 44 5PZ -0.03881 45 6D 0 0.00161 46 6D+1 0.00168 47 6D-1 0.00161 48 6D+2 0.00585 49 6D-2 0.00582 50 7D 0 0.00623 51 7D+1 0.02593 52 7D-1 0.02525 53 7D+2 0.04046 54 7D-2 0.03545 55 3 C 1S 1.10326 56 2S 0.88509 57 2PX 0.23953 58 2PY 0.23968 59 2PZ 0.17490 60 3S 0.77733 61 3PX 0.52065 62 3PY 0.51877 63 3PZ 0.42613 64 4S 0.37805 65 4PX 0.19587 66 4PY 0.20633 67 4PZ 0.35437 68 5S -0.10702 69 5PX 0.00871 70 5PY 0.08137 71 5PZ 0.03031 72 6D 0 0.00167 73 6D+1 0.00132 74 6D-1 0.00117 75 6D+2 0.00531 76 6D-2 0.00561 77 7D 0 0.00407 78 7D+1 0.01776 79 7D-1 0.01398 80 7D+2 0.01435 81 7D-2 0.03303 82 4 C 1S 1.10326 83 2S 0.88517 84 2PX 0.23627 85 2PY 0.24543 86 2PZ 0.17150 87 3S 0.77955 88 3PX 0.50926 89 3PY 0.53183 90 3PZ 0.42023 91 4S 0.37199 92 4PX 0.21056 93 4PY 0.16273 94 4PZ 0.34641 95 5S 0.13735 96 5PX 0.01289 97 5PY 0.02276 98 5PZ 0.02981 99 6D 0 0.00168 100 6D+1 0.00073 101 6D-1 0.00197 102 6D+2 0.00553 103 6D-2 0.00561 104 7D 0 0.00399 105 7D+1 0.00515 106 7D-1 0.02663 107 7D+2 0.02203 108 7D-2 0.01355 109 5 C 1S 1.10325 110 2S 0.88521 111 2PX 0.24440 112 2PY 0.23697 113 2PZ 0.17315 114 3S 0.77834 115 3PX 0.52956 116 3PY 0.51141 117 3PZ 0.42394 118 4S 0.36962 119 4PX 0.16376 120 4PY 0.20340 121 4PZ 0.34797 122 5S -0.03682 123 5PX 0.01191 124 5PY 0.00159 125 5PZ 0.02354 126 6D 0 0.00169 127 6D+1 0.00173 128 6D-1 0.00088 129 6D+2 0.00555 130 6D-2 0.00559 131 7D 0 0.00352 132 7D+1 0.02287 133 7D-1 0.00753 134 7D+2 0.01772 135 7D-2 0.01727 136 6 C 1S 1.10326 137 2S 0.88517 138 2PX 0.24259 139 2PY 0.23898 140 2PZ 0.17147 141 3S 0.77944 142 3PX 0.52338 143 3PY 0.51764 144 3PZ 0.42019 145 4S 0.37186 146 4PX 0.17652 147 4PY 0.19672 148 4PZ 0.34571 149 5S 0.16071 150 5PX 0.04494 151 5PY 0.04615 152 5PZ 0.02248 153 6D 0 0.00168 154 6D+1 0.00148 155 6D-1 0.00120 156 6D+2 0.00559 157 6D-2 0.00553 158 7D 0 0.00387 159 7D+1 0.01805 160 7D-1 0.01376 161 7D+2 0.01315 162 7D-2 0.02298 163 7 C 1S 1.10327 164 2S 0.88505 165 2PX 0.23668 166 2PY 0.24300 167 2PZ 0.17409 168 3S 0.77744 169 3PX 0.50885 170 3PY 0.53387 171 3PZ 0.42360 172 4S 0.39356 173 4PX 0.24259 174 4PY 0.16262 175 4PZ 0.35926 176 5S 0.30002 177 5PX 0.02036 178 5PY 0.06352 179 5PZ 0.04764 180 6D 0 0.00167 181 6D+1 0.00069 182 6D-1 0.00180 183 6D+2 0.00557 184 6D-2 0.00537 185 7D 0 0.00388 186 7D+1 0.00452 187 7D-1 0.02713 188 7D+2 0.03237 189 7D-2 0.01568 190 8 H 1S 0.28245 191 2S 0.52180 192 3S 0.07824 193 4PX 0.01755 194 4PY 0.00410 195 4PZ 0.00637 196 9 H 1S 0.28115 197 2S 0.52775 198 3S 0.08279 199 4PX 0.00923 200 4PY 0.01194 201 4PZ 0.00626 202 10 H 1S 0.28094 203 2S 0.52802 204 3S 0.08306 205 4PX 0.00530 206 4PY 0.01595 207 4PZ 0.00635 208 11 H 1S 0.28113 209 2S 0.52793 210 3S 0.08255 211 4PX 0.01748 212 4PY 0.00371 213 4PZ 0.00625 214 12 H 1S 0.28211 215 2S 0.52383 216 3S 0.08620 217 4PX 0.00946 218 4PY 0.01192 219 4PZ 0.00632 220 13 C 1S 1.10319 221 2S 0.88528 222 2PX 0.22256 223 2PY 0.21947 224 2PZ 0.21480 225 3S 0.75216 226 3PX 0.48975 227 3PY 0.48764 228 3PZ 0.48971 229 4S 0.44681 230 4PX 0.30530 231 4PY 0.30106 232 4PZ 0.28386 233 5S 0.15402 234 5PX 0.01149 235 5PY 0.02835 236 5PZ 0.00101 237 6D 0 0.00336 238 6D+1 0.00145 239 6D-1 0.00243 240 6D+2 0.00370 241 6D-2 0.00123 242 7D 0 0.01374 243 7D+1 0.00772 244 7D-1 0.00964 245 7D+2 0.01114 246 7D-2 0.00431 247 14 H 1S 0.28020 248 2S 0.49648 249 3S 0.08086 250 4PX 0.00581 251 4PY 0.01413 252 4PZ 0.00472 253 15 H 1S 0.27991 254 2S 0.49677 255 3S 0.07756 256 4PX 0.00580 257 4PY 0.00652 258 4PZ 0.01238 259 16 H 1S 0.28088 260 2S 0.49800 261 3S 0.08027 262 4PX 0.01506 263 4PY 0.00504 264 4PZ 0.00488 265 17 C 1S 1.10319 266 2S 0.88528 267 2PX 0.22256 268 2PY 0.21947 269 2PZ 0.21480 270 3S 0.75216 271 3PX 0.48975 272 3PY 0.48764 273 3PZ 0.48971 274 4S 0.44681 275 4PX 0.30530 276 4PY 0.30106 277 4PZ 0.28386 278 5S 0.15402 279 5PX 0.01149 280 5PY 0.02835 281 5PZ 0.00101 282 6D 0 0.00336 283 6D+1 0.00145 284 6D-1 0.00243 285 6D+2 0.00370 286 6D-2 0.00123 287 7D 0 0.01374 288 7D+1 0.00772 289 7D-1 0.00964 290 7D+2 0.01114 291 7D-2 0.00431 292 18 H 1S 0.27991 293 2S 0.49677 294 3S 0.07756 295 4PX 0.00580 296 4PY 0.00652 297 4PZ 0.01238 298 19 H 1S 0.28020 299 2S 0.49648 300 3S 0.08086 301 4PX 0.00581 302 4PY 0.01413 303 4PZ 0.00472 304 20 H 1S 0.28088 305 2S 0.49800 306 3S 0.08027 307 4PX 0.01506 308 4PY 0.00504 309 4PZ 0.00488 310 21 C 1S 1.10318 311 2S 0.88526 312 2PX 0.21223 313 2PY 0.22375 314 2PZ 0.22297 315 3S 0.74927 316 3PX 0.49115 317 3PY 0.48882 318 3PZ 0.48835 319 4S 0.45862 320 4PX 0.27167 321 4PY 0.33066 322 4PZ 0.30879 323 5S 0.19628 324 5PX 0.01051 325 5PY 0.00245 326 5PZ 0.01421 327 6D 0 0.00257 328 6D+1 0.00251 329 6D-1 0.00198 330 6D+2 0.00333 331 6D-2 0.00181 332 7D 0 0.00634 333 7D+1 0.01543 334 7D-1 0.00365 335 7D+2 0.01120 336 7D-2 0.01419 337 22 H 1S 0.28034 338 2S 0.49522 339 3S 0.07602 340 4PX 0.00651 341 4PY 0.00684 342 4PZ 0.01130 343 23 H 1S 0.28034 344 2S 0.49522 345 3S 0.07602 346 4PX 0.00651 347 4PY 0.00684 348 4PZ 0.01130 349 24 H 1S 0.28054 350 2S 0.49350 351 3S 0.07626 352 4PX 0.00592 353 4PY 0.01376 354 4PZ 0.00511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.136484 -1.041916 -0.227559 -0.013462 -0.039578 0.276623 2 C -1.041916 6.794584 0.535411 0.131344 -0.390153 -0.009223 3 C -0.227559 0.535411 6.434897 0.147554 0.163649 -0.541385 4 C -0.013462 0.131344 0.147554 5.384053 0.301879 0.305591 5 C -0.039578 -0.390153 0.163649 0.301879 5.145092 0.183378 6 C 0.276623 -0.009223 -0.541385 0.305591 0.183378 5.876942 7 C 0.221117 -0.656232 -0.649718 -0.334895 0.312708 0.012205 8 H -0.009130 -0.075117 0.030062 -0.006938 0.030210 -0.047151 9 H -0.000186 0.021190 -0.012157 0.027564 -0.071258 0.416393 10 H 0.001180 -0.005406 0.044419 -0.093627 0.437620 -0.077142 11 H -0.002627 0.035828 -0.067796 0.426571 -0.076057 0.023898 12 H 0.043022 -0.069865 0.369887 -0.054412 0.023579 -0.008508 13 C 0.300192 -0.097301 -0.089687 0.028605 0.003290 0.005978 14 H -0.031517 0.045135 0.007080 -0.000813 0.000141 0.000134 15 H 0.018819 -0.042351 -0.020888 -0.002740 0.001106 -0.003387 16 H -0.002921 -0.062617 0.035633 0.019155 0.000683 -0.001090 17 C 0.300192 -0.097301 -0.089687 0.028605 0.003290 0.005978 18 H 0.018819 -0.042351 -0.020888 -0.002740 0.001106 -0.003387 19 H -0.031517 0.045135 0.007080 -0.000813 0.000141 0.000134 20 H -0.002921 -0.062617 0.035633 0.019155 0.000683 -0.001090 21 C -0.437850 0.378018 0.070302 -0.042166 0.022677 -0.108496 22 H 0.015568 -0.088384 -0.021228 -0.002741 0.000810 0.013620 23 H 0.015568 -0.088384 -0.021228 -0.002741 0.000810 0.013620 24 H 0.010568 0.028215 0.012215 0.001889 -0.000274 0.000877 7 8 9 10 11 12 1 C 0.221117 -0.009130 -0.000186 0.001180 -0.002627 0.043022 2 C -0.656232 -0.075117 0.021190 -0.005406 0.035828 -0.069865 3 C -0.649718 0.030062 -0.012157 0.044419 -0.067796 0.369887 4 C -0.334895 -0.006938 0.027564 -0.093627 0.426571 -0.054412 5 C 0.312708 0.030210 -0.071258 0.437620 -0.076057 0.023579 6 C 0.012205 -0.047151 0.416393 -0.077142 0.023898 -0.008508 7 C 6.942109 0.413963 -0.047975 0.028795 -0.006316 0.054069 8 H 0.413963 0.592309 -0.006513 -0.000458 0.000121 -0.000531 9 H -0.047975 -0.006513 0.597268 -0.005734 -0.000460 0.000115 10 H 0.028795 -0.000458 -0.005734 0.596251 -0.005592 -0.000474 11 H -0.006316 0.000121 -0.000460 -0.005592 0.597858 -0.006524 12 H 0.054069 -0.000531 0.000115 -0.000474 -0.006524 0.592253 13 C 0.111168 -0.001298 -0.000065 -0.000155 -0.000008 -0.010939 14 H -0.003886 -0.000074 -0.000001 0.000000 -0.000002 -0.000349 15 H 0.033806 0.000038 0.000005 -0.000000 0.000003 0.000147 16 H -0.014177 0.000060 -0.000001 0.000001 0.000027 -0.000312 17 C 0.111168 -0.001298 -0.000065 -0.000155 -0.000008 -0.010939 18 H 0.033806 0.000038 0.000005 -0.000000 0.000003 0.000147 19 H -0.003886 -0.000074 -0.000001 0.000000 -0.000002 -0.000349 20 H -0.014177 0.000060 -0.000001 0.000001 0.000027 -0.000312 21 C -0.068422 -0.004644 0.000955 0.000101 0.000105 0.000067 22 H 0.059779 -0.001760 0.000025 0.000000 -0.000001 0.000045 23 H 0.059779 -0.001760 0.000025 0.000000 -0.000001 0.000045 24 H -0.020701 0.000389 -0.000002 -0.000000 -0.000001 -0.000024 13 14 15 16 17 18 1 C 0.300192 -0.031517 0.018819 -0.002921 0.300192 0.018819 2 C -0.097301 0.045135 -0.042351 -0.062617 -0.097301 -0.042351 3 C -0.089687 0.007080 -0.020888 0.035633 -0.089687 -0.020888 4 C 0.028605 -0.000813 -0.002740 0.019155 0.028605 -0.002740 5 C 0.003290 0.000141 0.001106 0.000683 0.003290 0.001106 6 C 0.005978 0.000134 -0.003387 -0.001090 0.005978 -0.003387 7 C 0.111168 -0.003886 0.033806 -0.014177 0.111168 0.033806 8 H -0.001298 -0.000074 0.000038 0.000060 -0.001298 0.000038 9 H -0.000065 -0.000001 0.000005 -0.000001 -0.000065 0.000005 10 H -0.000155 0.000000 -0.000000 0.000001 -0.000155 -0.000000 11 H -0.000008 -0.000002 0.000003 0.000027 -0.000008 0.000003 12 H -0.010939 -0.000349 0.000147 -0.000312 -0.010939 0.000147 13 C 5.397217 0.398669 0.403901 0.385009 -0.219408 0.028573 14 H 0.398669 0.565976 -0.030969 -0.031430 -0.026964 -0.000012 15 H 0.403901 -0.030969 0.552709 -0.028527 0.028573 -0.000424 16 H 0.385009 -0.031430 -0.028527 0.569644 -0.007919 -0.000120 17 C -0.219408 -0.026964 0.028573 -0.007919 5.397217 0.403901 18 H 0.028573 -0.000012 -0.000424 -0.000120 0.403901 0.552709 19 H -0.026964 0.001533 -0.000012 0.000065 0.398669 -0.030969 20 H -0.007919 0.000065 -0.000120 0.000904 0.385009 -0.028527 21 C -0.141652 -0.012244 -0.033097 0.022285 -0.141652 -0.033097 22 H 0.029230 -0.000108 -0.000123 -0.000457 -0.020477 0.002380 23 H -0.020477 -0.000063 0.002380 0.000005 0.029230 -0.000123 24 H -0.020770 0.001905 0.000093 0.000223 -0.020770 0.000093 19 20 21 22 23 24 1 C -0.031517 -0.002921 -0.437850 0.015568 0.015568 0.010568 2 C 0.045135 -0.062617 0.378018 -0.088384 -0.088384 0.028215 3 C 0.007080 0.035633 0.070302 -0.021228 -0.021228 0.012215 4 C -0.000813 0.019155 -0.042166 -0.002741 -0.002741 0.001889 5 C 0.000141 0.000683 0.022677 0.000810 0.000810 -0.000274 6 C 0.000134 -0.001090 -0.108496 0.013620 0.013620 0.000877 7 C -0.003886 -0.014177 -0.068422 0.059779 0.059779 -0.020701 8 H -0.000074 0.000060 -0.004644 -0.001760 -0.001760 0.000389 9 H -0.000001 -0.000001 0.000955 0.000025 0.000025 -0.000002 10 H 0.000000 0.000001 0.000101 0.000000 0.000000 -0.000000 11 H -0.000002 0.000027 0.000105 -0.000001 -0.000001 -0.000001 12 H -0.000349 -0.000312 0.000067 0.000045 0.000045 -0.000024 13 C -0.026964 -0.007919 -0.141652 0.029230 -0.020477 -0.020770 14 H 0.001533 0.000065 -0.012244 -0.000108 -0.000063 0.001905 15 H -0.000012 -0.000120 -0.033097 -0.000123 0.002380 0.000093 16 H 0.000065 0.000904 0.022285 -0.000457 0.000005 0.000223 17 C 0.398669 0.385009 -0.141652 -0.020477 0.029230 -0.020770 18 H -0.030969 -0.028527 -0.033097 0.002380 -0.000123 0.000093 19 H 0.565976 -0.031430 -0.012244 -0.000063 -0.000108 0.001905 20 H -0.031430 0.569644 0.022285 0.000005 -0.000457 0.000223 21 C -0.012244 0.022285 5.871643 0.393142 0.393142 0.382002 22 H -0.000063 0.000005 0.393142 0.559244 -0.033163 -0.029119 23 H -0.000108 -0.000457 0.393142 -0.033163 0.559244 -0.029119 24 H 0.001905 0.000223 0.382002 -0.029119 -0.029119 0.555288 Mulliken charges: 1 1 C 0.483032 2 C 0.814355 3 C -0.131604 4 C -0.263875 5 C -0.055529 6 C -0.334514 7 C -0.574086 8 H 0.089497 9 H 0.080876 10 H 0.080377 11 H 0.080950 12 H 0.080161 13 C -0.455190 14 H 0.117792 15 H 0.121059 16 H 0.115878 17 C -0.455190 18 H 0.121059 19 H 0.117792 20 H 0.115878 21 C -0.521163 22 H 0.123775 23 H 0.123775 24 H 0.124895 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483032 2 C 0.814355 3 C -0.051443 4 C -0.182926 5 C 0.024849 6 C -0.253638 7 C -0.484589 13 C -0.100461 17 C -0.100461 21 C -0.148718 Electronic spatial extent (au): = 1575.6778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1326 Y= -0.3908 Z= 0.0000 Tot= 0.4127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7323 YY= -59.9601 ZZ= -66.7670 XY= 0.0274 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4209 YY= 2.1930 ZZ= -4.6139 XY= 0.0274 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0781 YYY= 10.5199 ZZZ= -0.0000 XYY= 0.0586 XXY= 4.3974 XXZ= -0.0000 XZZ= 3.7648 YZZ= -5.3311 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -606.9805 YYYY= -1286.7560 ZZZZ= -264.3619 XXXY= 156.1714 XXXZ= -0.0000 YYYX= 141.5927 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -315.7532 XXZZ= -155.4254 YYZZ= -292.8554 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 55.8925 N-N= 5.174001936298D+02 E-N=-1.937259821395D+03 KE= 3.877787782441D+02 Symmetry A' KE= 3.380161649305D+02 Symmetry A" KE= 4.976261331355D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.191788 15.960151 2 O -10.179920 15.952695 3 O -10.172121 15.951155 4 O -10.171642 15.950946 5 O -10.170060 15.953136 6 O -10.169935 15.953252 7 O -10.169317 15.952663 8 O -10.159248 15.953744 9 O -10.159092 15.953973 10 O -10.159085 15.954490 11 O -0.864158 1.449769 12 O -0.818368 1.390508 13 O -0.747783 1.588042 14 O -0.737206 1.599847 15 O -0.690016 1.331759 16 O -0.688824 1.325589 17 O -0.615326 1.467458 18 O -0.602964 1.480245 19 O -0.552307 1.299363 20 O -0.514540 1.091263 21 O -0.462888 1.285303 22 O -0.460705 1.203398 23 O -0.447533 1.209756 24 O -0.443987 0.985622 25 O -0.427286 1.184247 26 O -0.420425 1.187821 27 O -0.399626 0.978979 28 O -0.383148 1.166341 29 O -0.375743 1.280964 30 O -0.370253 1.075668 31 O -0.363117 1.004869 32 O -0.355295 1.323829 33 O -0.336029 1.248217 34 O -0.326413 1.455826 35 O -0.321345 1.430113 36 O -0.255182 1.117610 37 O -0.247367 1.190779 38 V -0.014001 1.245617 39 V -0.010687 1.268237 40 V -0.001720 0.330357 41 V 0.014197 0.289711 42 V 0.018407 0.275300 43 V 0.029669 0.268062 44 V 0.034538 0.293838 45 V 0.036709 0.269683 46 V 0.041844 0.275496 47 V 0.055465 0.316919 48 V 0.059680 0.233005 49 V 0.059744 0.318989 50 V 0.063477 0.293405 51 V 0.067917 0.269229 52 V 0.077619 0.311451 53 V 0.092135 0.340370 54 V 0.095208 0.334246 55 V 0.096693 0.278155 56 V 0.101426 0.323403 57 V 0.103980 0.300569 58 V 0.117103 0.355844 59 V 0.126778 0.834784 60 V 0.130306 0.460112 61 V 0.131758 0.508647 62 V 0.137722 0.444040 63 V 0.138505 0.524440 64 V 0.152527 0.504390 65 V 0.162015 0.413904 66 V 0.162503 0.515040 67 V 0.163514 0.725099 68 V 0.170115 0.636436 69 V 0.170505 0.490737 70 V 0.181390 0.636322 71 V 0.186656 0.588088 72 V 0.192972 0.682448 73 V 0.194168 0.807090 74 V 0.199043 0.726171 75 V 0.205030 0.730398 76 V 0.206078 0.998581 77 V 0.213030 0.705617 78 V 0.217014 0.770205 79 V 0.220001 0.747046 80 V 0.222901 0.620320 81 V 0.229338 0.698779 82 V 0.237093 0.533340 83 V 0.240685 0.863870 84 V 0.246037 0.826936 85 V 0.247735 0.781772 86 V 0.250512 0.834258 87 V 0.256502 0.598801 88 V 0.261783 0.771291 89 V 0.268111 1.392457 90 V 0.268492 0.847550 91 V 0.271499 1.019186 92 V 0.278614 0.945581 93 V 0.302787 1.023959 94 V 0.305409 0.772600 95 V 0.315291 0.874013 96 V 0.319592 0.843892 97 V 0.322986 1.007233 98 V 0.333314 1.291584 99 V 0.341002 1.272876 100 V 0.355627 1.328131 101 V 0.369437 1.308595 102 V 0.381673 0.846510 103 V 0.419992 1.230200 104 V 0.444294 1.003879 105 V 0.444621 1.304502 106 V 0.462830 1.332557 107 V 0.480961 1.400017 108 V 0.484244 1.190318 109 V 0.495838 1.025919 110 V 0.497526 1.716773 111 V 0.512594 1.299915 112 V 0.518834 1.533710 113 V 0.523147 1.421469 114 V 0.523417 1.040078 115 V 0.536344 1.529005 116 V 0.538656 1.517990 117 V 0.543754 1.289645 118 V 0.547177 1.443960 119 V 0.550079 1.545401 120 V 0.574640 1.382803 121 V 0.580841 1.266378 122 V 0.583412 1.408087 123 V 0.603086 1.644527 124 V 0.616074 1.461347 125 V 0.621850 1.621694 126 V 0.630799 1.503944 127 V 0.631957 1.667264 128 V 0.634824 1.663300 129 V 0.640576 1.723563 130 V 0.646332 1.774176 131 V 0.646445 1.551911 132 V 0.652244 1.612558 133 V 0.656936 1.606498 134 V 0.658855 1.779420 135 V 0.678044 1.744149 136 V 0.680102 1.519271 137 V 0.686712 1.636142 138 V 0.698756 1.641289 139 V 0.713939 1.508398 140 V 0.723020 2.122063 141 V 0.730841 2.156093 142 V 0.751079 1.913068 143 V 0.757525 1.571412 144 V 0.764473 1.678355 145 V 0.775361 1.759500 146 V 0.785263 2.214548 147 V 0.791917 1.689062 148 V 0.795112 1.888558 149 V 0.806136 2.042119 150 V 0.818571 1.859720 151 V 0.824929 1.538397 152 V 0.835137 1.800524 153 V 0.840138 1.789280 154 V 0.840534 1.647890 155 V 0.848213 1.855476 156 V 0.860586 1.779422 157 V 0.870191 1.774219 158 V 0.900928 2.025726 159 V 0.901624 1.557859 160 V 0.921486 1.787813 161 V 0.934457 1.712240 162 V 0.954955 1.622462 163 V 1.006433 1.879390 164 V 1.031681 1.769380 165 V 1.033662 1.688034 166 V 1.052492 1.773274 167 V 1.054800 1.674697 168 V 1.077607 1.953777 169 V 1.096466 1.756950 170 V 1.105982 1.696107 171 V 1.141182 1.832674 172 V 1.142083 1.773670 173 V 1.171250 1.804061 174 V 1.185855 2.013389 175 V 1.195023 1.845077 176 V 1.208569 2.016772 177 V 1.223883 1.910789 178 V 1.234629 1.988346 179 V 1.238299 2.173882 180 V 1.259997 1.987478 181 V 1.277031 2.258728 182 V 1.293732 2.257651 183 V 1.294456 1.957400 184 V 1.308915 2.099651 185 V 1.310141 2.363103 186 V 1.338576 2.542567 187 V 1.350311 2.392706 188 V 1.355817 2.146190 189 V 1.362203 2.496712 190 V 1.363486 2.185062 191 V 1.396851 2.439086 192 V 1.404256 2.398679 193 V 1.411890 2.336377 194 V 1.445194 2.639759 195 V 1.461725 2.617781 196 V 1.485100 2.133490 197 V 1.486481 2.643293 198 V 1.487529 2.183747 199 V 1.499709 2.602671 200 V 1.522633 2.459650 201 V 1.525761 2.561946 202 V 1.544859 2.636496 203 V 1.568807 2.613794 204 V 1.600166 2.587460 205 V 1.619478 2.667562 206 V 1.654721 2.655020 207 V 1.662634 2.321772 208 V 1.691004 2.823986 209 V 1.692864 2.440702 210 V 1.769636 3.235965 211 V 1.783155 2.764099 212 V 1.789417 2.610060 213 V 1.809959 2.553840 214 V 1.878280 2.776178 215 V 1.909203 2.716296 216 V 1.920006 2.742557 217 V 1.931231 2.806849 218 V 1.936690 2.660654 219 V 1.958750 2.943867 220 V 1.995950 2.770237 221 V 2.000797 2.932860 222 V 2.012839 2.690685 223 V 2.031929 2.951353 224 V 2.104501 2.930437 225 V 2.146935 3.296646 226 V 2.186661 3.041294 227 V 2.213200 3.905944 228 V 2.228487 4.165657 229 V 2.260888 3.963831 230 V 2.276747 3.903462 231 V 2.288726 3.696231 232 V 2.296794 3.365865 233 V 2.315451 3.913288 234 V 2.347532 3.837246 235 V 2.351991 4.494780 236 V 2.364845 3.200328 237 V 2.372309 3.456913 238 V 2.386576 3.934191 239 V 2.417397 4.250654 240 V 2.422078 4.298350 241 V 2.429952 4.314622 242 V 2.446966 3.382527 243 V 2.468328 3.257105 244 V 2.492290 3.428119 245 V 2.553802 3.939272 246 V 2.616185 3.912072 247 V 2.651211 4.422421 248 V 2.662249 3.929353 249 V 2.668720 3.624657 250 V 2.675423 5.672257 251 V 2.710423 4.201384 252 V 2.737719 4.079720 253 V 2.743326 4.432053 254 V 2.745553 4.321386 255 V 2.760267 4.091834 256 V 2.772366 4.145399 257 V 2.787519 4.227501 258 V 2.820414 4.281844 259 V 2.835669 5.746277 260 V 2.851877 4.607350 261 V 2.851915 6.214137 262 V 2.854358 6.145739 263 V 2.890908 4.752820 264 V 2.915245 5.934895 265 V 2.962171 5.925140 266 V 2.972724 4.740201 267 V 2.989852 5.098082 268 V 3.042114 5.089131 269 V 3.053300 5.334008 270 V 3.071331 5.462817 271 V 3.080269 5.428395 272 V 3.132990 5.773461 273 V 3.157989 5.057394 274 V 3.163371 5.244146 275 V 3.193201 5.371828 276 V 3.216253 5.258280 277 V 3.229450 5.173008 278 V 3.238269 5.652069 279 V 3.246945 5.700231 280 V 3.265351 5.699569 281 V 3.287440 5.946197 282 V 3.296441 5.600445 283 V 3.300491 5.434402 284 V 3.321920 5.058051 285 V 3.329909 5.058964 286 V 3.332171 5.466599 287 V 3.344788 5.301388 288 V 3.384791 5.948658 289 V 3.403450 6.075879 290 V 3.408834 6.023221 291 V 3.439687 6.312430 292 V 3.480577 5.376182 293 V 3.510198 6.396536 294 V 3.513974 5.714689 295 V 3.517691 5.277724 296 V 3.565610 6.467906 297 V 3.567476 5.342379 298 V 3.575125 5.611470 299 V 3.584635 5.451084 300 V 3.595197 5.805265 301 V 3.600275 5.338125 302 V 3.615845 5.411431 303 V 3.626889 6.178606 304 V 3.659435 5.415954 305 V 3.660706 5.791403 306 V 3.669367 6.116365 307 V 3.676188 5.752103 308 V 3.679581 5.988378 309 V 3.692252 6.256903 310 V 3.727832 5.514581 311 V 3.743432 5.452363 312 V 3.754091 6.360024 313 V 3.767389 5.966337 314 V 3.778868 6.324567 315 V 3.810224 5.990677 316 V 3.827519 5.605955 317 V 3.847493 6.053379 318 V 3.861950 5.867157 319 V 3.902770 5.968606 320 V 3.910095 5.640688 321 V 3.942686 6.033928 322 V 3.946240 6.288824 323 V 3.963621 5.934022 324 V 3.968502 6.278862 325 V 3.978091 5.754500 326 V 4.022394 5.977987 327 V 4.093965 6.083866 328 V 4.146833 6.231189 329 V 4.179712 6.282915 330 V 4.226475 6.256100 331 V 4.236354 6.275694 332 V 4.239045 6.079576 333 V 4.265096 6.431101 334 V 4.289765 6.416826 335 V 4.348280 6.475294 336 V 4.439364 6.575412 337 V 4.481616 7.194496 338 V 4.536284 6.926316 339 V 4.568475 7.003842 340 V 4.622268 7.296170 341 V 4.663429 7.145352 342 V 4.847648 7.695362 343 V 4.913020 7.939933 344 V 5.306768 8.353510 345 V 23.688846 60.281370 346 V 23.850345 60.253055 347 V 24.009620 60.387660 348 V 24.015031 60.358947 349 V 24.033925 60.385730 350 V 24.057141 60.394565 351 V 24.086936 60.386513 352 V 24.124932 60.443910 353 V 24.145530 60.449963 354 V 24.196412 60.432782 Total kinetic energy from orbitals= 3.877787782440D+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: C10H14 tert-butyl benzene Cs Storage needed: 378054 in NPA, 502929 in NBO ( 104854480 available) GSVD: LWork= 57612 too small for GESVD, short by 76158 words or 76158 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.05173 2 C 1 S Val( 2S) 0.91794 -0.19797 3 C 1 S Ryd( 3S) 0.00132 0.85231 4 C 1 S Ryd( 4S) 0.00025 1.22837 5 C 1 S Ryd( 5S) 0.00000 23.55422 6 C 1 px Val( 2p) 1.05992 -0.09521 7 C 1 px Ryd( 4p) 0.00527 0.90455 8 C 1 px Ryd( 3p) 0.00088 0.68871 9 C 1 px Ryd( 5p) 0.00009 3.15269 10 C 1 py Val( 2p) 1.04943 -0.08585 11 C 1 py Ryd( 4p) 0.00204 0.73950 12 C 1 py Ryd( 3p) 0.00094 0.65029 13 C 1 py Ryd( 5p) 0.00013 3.08972 14 C 1 pz Val( 2p) 1.05859 -0.09663 15 C 1 pz Ryd( 4p) 0.00213 0.76762 16 C 1 pz Ryd( 3p) 0.00093 0.61447 17 C 1 pz Ryd( 5p) 0.00004 2.99720 18 C 1 dxy Ryd( 3d) 0.00047 2.23276 19 C 1 dxy Ryd( 4d) 0.00046 2.88016 20 C 1 dxz Ryd( 3d) 0.00048 2.20334 21 C 1 dxz Ryd( 4d) 0.00032 2.69734 22 C 1 dyz Ryd( 3d) 0.00088 2.21517 23 C 1 dyz Ryd( 4d) 0.00017 2.87930 24 C 1 dx2y2 Ryd( 3d) 0.00117 2.26790 25 C 1 dx2y2 Ryd( 4d) 0.00018 3.08102 26 C 1 dz2 Ryd( 3d) 0.00097 2.22234 27 C 1 dz2 Ryd( 4d) 0.00019 2.96195 28 C 2 S Cor( 1S) 1.99897 -10.02838 29 C 2 S Val( 2S) 0.87617 -0.12644 30 C 2 S Ryd( 4S) 0.00165 1.03759 31 C 2 S Ryd( 3S) 0.00006 0.66763 32 C 2 S Ryd( 5S) 0.00001 22.20217 33 C 2 px Val( 2p) 1.07555 -0.05121 34 C 2 px Ryd( 3p) 0.00486 1.07461 35 C 2 px Ryd( 4p) 0.00019 1.91605 36 C 2 px Ryd( 5p) 0.00011 2.46092 37 C 2 py Val( 2p) 1.06083 -0.04651 38 C 2 py Ryd( 3p) 0.00692 1.20774 39 C 2 py Ryd( 4p) 0.00018 1.83876 40 C 2 py Ryd( 5p) 0.00009 2.50149 41 C 2 pz Val( 2p) 0.98197 -0.09587 42 C 2 pz Ryd( 3p) 0.00349 0.63050 43 C 2 pz Ryd( 4p) 0.00008 1.55546 44 C 2 pz Ryd( 5p) 0.00007 1.85496 45 C 2 dxy Ryd( 3d) 0.00078 2.17669 46 C 2 dxy Ryd( 4d) 0.00084 3.71579 47 C 2 dxz Ryd( 3d) 0.00016 1.22795 48 C 2 dxz Ryd( 4d) 0.00032 3.43030 49 C 2 dyz Ryd( 3d) 0.00037 1.26931 50 C 2 dyz Ryd( 4d) 0.00022 3.56759 51 C 2 dx2y2 Ryd( 3d) 0.00075 2.12298 52 C 2 dx2y2 Ryd( 4d) 0.00078 3.70859 53 C 2 dz2 Ryd( 3d) 0.00114 1.75992 54 C 2 dz2 Ryd( 4d) 0.00003 3.57528 55 C 3 S Cor( 1S) 1.99904 -10.01952 56 C 3 S Val( 2S) 0.93526 -0.15051 57 C 3 S Ryd( 4S) 0.00129 1.26533 58 C 3 S Ryd( 3S) 0.00007 0.79388 59 C 3 S Ryd( 5S) 0.00001 21.67602 60 C 3 px Val( 2p) 1.11378 -0.04575 61 C 3 px Ryd( 4p) 0.00474 0.91009 62 C 3 px Ryd( 3p) 0.00029 0.50156 63 C 3 px Ryd( 5p) 0.00013 3.50706 64 C 3 py Val( 2p) 1.13172 -0.05190 65 C 3 py Ryd( 4p) 0.00511 1.14860 66 C 3 py Ryd( 3p) 0.00020 0.50891 67 C 3 py Ryd( 5p) 0.00010 3.55161 68 C 3 pz Val( 2p) 1.00496 -0.10524 69 C 3 pz Ryd( 4p) 0.00086 0.55921 70 C 3 pz Ryd( 3p) 0.00042 0.41094 71 C 3 pz Ryd( 5p) 0.00002 2.82982 72 C 3 dxy Ryd( 3d) 0.00070 2.25637 73 C 3 dxy Ryd( 4d) 0.00080 3.71516 74 C 3 dxz Ryd( 3d) 0.00032 1.40568 75 C 3 dxz Ryd( 4d) 0.00006 3.11295 76 C 3 dyz Ryd( 3d) 0.00023 1.35893 77 C 3 dyz Ryd( 4d) 0.00012 3.07645 78 C 3 dx2y2 Ryd( 3d) 0.00080 2.05656 79 C 3 dx2y2 Ryd( 4d) 0.00044 3.62964 80 C 3 dz2 Ryd( 3d) 0.00132 1.79270 81 C 3 dz2 Ryd( 4d) 0.00005 3.37115 82 C 4 S Cor( 1S) 1.99915 -10.02437 83 C 4 S Val( 2S) 0.94684 -0.15920 84 C 4 S Ryd( 3S) 0.00115 1.37576 85 C 4 S Ryd( 4S) 0.00008 1.50072 86 C 4 S Ryd( 5S) 0.00000 20.49364 87 C 4 px Val( 2p) 1.16777 -0.05094 88 C 4 px Ryd( 4p) 0.00700 1.12696 89 C 4 px Ryd( 3p) 0.00028 0.38752 90 C 4 px Ryd( 5p) 0.00006 3.40729 91 C 4 py Val( 2p) 1.06647 -0.04415 92 C 4 py Ryd( 4p) 0.00446 0.81245 93 C 4 py Ryd( 3p) 0.00038 0.58018 94 C 4 py Ryd( 5p) 0.00019 3.40483 95 C 4 pz Val( 2p) 0.99630 -0.10460 96 C 4 pz Ryd( 4p) 0.00128 0.52192 97 C 4 pz Ryd( 3p) 0.00043 0.32467 98 C 4 pz Ryd( 5p) 0.00002 2.77522 99 C 4 dxy Ryd( 3d) 0.00078 2.09703 100 C 4 dxy Ryd( 4d) 0.00043 3.54467 101 C 4 dxz Ryd( 3d) 0.00029 1.35094 102 C 4 dxz Ryd( 4d) 0.00006 2.95505 103 C 4 dyz Ryd( 3d) 0.00022 1.46182 104 C 4 dyz Ryd( 4d) 0.00013 3.06614 105 C 4 dx2y2 Ryd( 3d) 0.00077 2.29442 106 C 4 dx2y2 Ryd( 4d) 0.00085 3.61616 107 C 4 dz2 Ryd( 3d) 0.00132 1.84735 108 C 4 dz2 Ryd( 4d) 0.00009 3.28509 109 C 5 S Cor( 1S) 1.99914 -10.02267 110 C 5 S Val( 2S) 0.94876 -0.15862 111 C 5 S Ryd( 3S) 0.00121 1.12889 112 C 5 S Ryd( 4S) 0.00009 2.09964 113 C 5 S Ryd( 5S) 0.00000 20.30150 114 C 5 px Val( 2p) 1.07902 -0.04665 115 C 5 px Ryd( 4p) 0.00487 0.84265 116 C 5 px Ryd( 3p) 0.00044 0.48767 117 C 5 px Ryd( 5p) 0.00019 3.42600 118 C 5 py Val( 2p) 1.15700 -0.04966 119 C 5 py Ryd( 4p) 0.00635 1.08908 120 C 5 py Ryd( 3p) 0.00035 0.37082 121 C 5 py Ryd( 5p) 0.00007 3.43627 122 C 5 pz Val( 2p) 1.00747 -0.10464 123 C 5 pz Ryd( 4p) 0.00151 0.51201 124 C 5 pz Ryd( 3p) 0.00042 0.31915 125 C 5 pz Ryd( 5p) 0.00002 2.76287 126 C 5 dxy Ryd( 3d) 0.00077 2.23755 127 C 5 dxy Ryd( 4d) 0.00059 3.49430 128 C 5 dxz Ryd( 3d) 0.00019 1.53578 129 C 5 dxz Ryd( 4d) 0.00013 2.93978 130 C 5 dyz Ryd( 3d) 0.00029 1.46075 131 C 5 dyz Ryd( 4d) 0.00006 2.86263 132 C 5 dx2y2 Ryd( 3d) 0.00076 2.26060 133 C 5 dx2y2 Ryd( 4d) 0.00064 3.50277 134 C 5 dz2 Ryd( 3d) 0.00129 1.92642 135 C 5 dz2 Ryd( 4d) 0.00010 3.19139 136 C 6 S Cor( 1S) 1.99915 -10.02400 137 C 6 S Val( 2S) 0.94670 -0.15877 138 C 6 S Ryd( 3S) 0.00118 1.38916 139 C 6 S Ryd( 4S) 0.00009 1.72874 140 C 6 S Ryd( 5S) 0.00001 20.30480 141 C 6 px Val( 2p) 1.10778 -0.04745 142 C 6 px Ryd( 4p) 0.00552 0.96713 143 C 6 px Ryd( 3p) 0.00031 0.47182 144 C 6 px Ryd( 5p) 0.00015 3.42470 145 C 6 py Val( 2p) 1.12413 -0.04494 146 C 6 py Ryd( 4p) 0.00592 0.99167 147 C 6 py Ryd( 3p) 0.00036 0.46758 148 C 6 py Ryd( 5p) 0.00012 3.39146 149 C 6 pz Val( 2p) 0.99658 -0.10448 150 C 6 pz Ryd( 4p) 0.00131 0.51721 151 C 6 pz Ryd( 3p) 0.00040 0.32817 152 C 6 pz Ryd( 5p) 0.00001 2.77096 153 C 6 dxy Ryd( 3d) 0.00075 2.32277 154 C 6 dxy Ryd( 4d) 0.00087 3.62279 155 C 6 dxz Ryd( 3d) 0.00022 1.42995 156 C 6 dxz Ryd( 4d) 0.00011 2.99465 157 C 6 dyz Ryd( 3d) 0.00027 1.41441 158 C 6 dyz Ryd( 4d) 0.00009 2.98544 159 C 6 dx2y2 Ryd( 3d) 0.00078 2.11074 160 C 6 dx2y2 Ryd( 4d) 0.00040 3.53028 161 C 6 dz2 Ryd( 3d) 0.00132 1.86310 162 C 6 dz2 Ryd( 4d) 0.00009 3.27383 163 C 7 S Cor( 1S) 1.99903 -10.01869 164 C 7 S Val( 2S) 0.93583 -0.14974 165 C 7 S Ryd( 4S) 0.00119 1.34980 166 C 7 S Ryd( 3S) 0.00007 1.29729 167 C 7 S Ryd( 5S) 0.00001 20.95734 168 C 7 px Val( 2p) 1.17342 -0.04888 169 C 7 px Ryd( 4p) 0.00636 1.13007 170 C 7 px Ryd( 3p) 0.00019 0.48976 171 C 7 px Ryd( 5p) 0.00007 3.52846 172 C 7 py Val( 2p) 1.07652 -0.04711 173 C 7 py Ryd( 4p) 0.00320 1.04305 174 C 7 py Ryd( 3p) 0.00034 0.58217 175 C 7 py Ryd( 5p) 0.00016 3.42075 176 C 7 pz Val( 2p) 1.00750 -0.10395 177 C 7 pz Ryd( 4p) 0.00101 0.55390 178 C 7 pz Ryd( 3p) 0.00046 0.38745 179 C 7 pz Ryd( 5p) 0.00003 2.84243 180 C 7 dxy Ryd( 3d) 0.00080 2.06540 181 C 7 dxy Ryd( 4d) 0.00046 3.58640 182 C 7 dxz Ryd( 3d) 0.00037 1.37681 183 C 7 dxz Ryd( 4d) 0.00004 2.98656 184 C 7 dyz Ryd( 3d) 0.00024 1.47682 185 C 7 dyz Ryd( 4d) 0.00013 3.11662 186 C 7 dx2y2 Ryd( 3d) 0.00068 2.28116 187 C 7 dx2y2 Ryd( 4d) 0.00074 3.67311 188 C 7 dz2 Ryd( 3d) 0.00129 1.84012 189 C 7 dz2 Ryd( 4d) 0.00006 3.33978 190 H 8 S Val( 1S) 0.79184 0.05677 191 H 8 S Ryd( 2S) 0.00056 1.35393 192 H 8 S Ryd( 3S) 0.00017 1.76778 193 H 8 px Ryd( 2p) 0.00040 2.97073 194 H 8 py Ryd( 2p) 0.00007 2.61254 195 H 8 pz Ryd( 2p) 0.00021 1.96925 196 H 9 S Val( 1S) 0.79574 0.05083 197 H 9 S Ryd( 2S) 0.00050 1.12592 198 H 9 S Ryd( 3S) 0.00015 1.98583 199 H 9 px Ryd( 2p) 0.00020 2.69765 200 H 9 py Ryd( 2p) 0.00026 2.77404 201 H 9 pz Ryd( 2p) 0.00020 1.92319 202 H 10 S Val( 1S) 0.79454 0.05147 203 H 10 S Ryd( 2S) 0.00047 1.07154 204 H 10 S Ryd( 3S) 0.00015 1.98735 205 H 10 px Ryd( 2p) 0.00010 2.59847 206 H 10 py Ryd( 2p) 0.00037 2.85899 207 H 10 pz Ryd( 2p) 0.00021 1.92512 208 H 11 S Val( 1S) 0.79538 0.05012 209 H 11 S Ryd( 2S) 0.00052 1.12866 210 H 11 S Ryd( 3S) 0.00015 1.98740 211 H 11 px Ryd( 2p) 0.00041 2.88886 212 H 11 py Ryd( 2p) 0.00006 2.57735 213 H 11 pz Ryd( 2p) 0.00020 1.92361 214 H 12 S Val( 1S) 0.79766 0.05129 215 H 12 S Ryd( 2S) 0.00062 1.41856 216 H 12 S Ryd( 3S) 0.00015 1.78446 217 H 12 px Ryd( 2p) 0.00021 2.76819 218 H 12 py Ryd( 2p) 0.00024 2.80261 219 H 12 pz Ryd( 2p) 0.00023 1.96681 220 C 13 S Cor( 1S) 1.99929 -10.01280 221 C 13 S Val( 2S) 1.07452 -0.23613 222 C 13 S Ryd( 4S) 0.00059 1.17378 223 C 13 S Ryd( 3S) 0.00006 0.59694 224 C 13 S Ryd( 5S) 0.00000 23.34543 225 C 13 px Val( 2p) 1.19029 -0.08450 226 C 13 px Ryd( 4p) 0.00240 0.61576 227 C 13 px Ryd( 3p) 0.00009 0.39815 228 C 13 px Ryd( 5p) 0.00002 3.27263 229 C 13 py Val( 2p) 1.17024 -0.08500 230 C 13 py Ryd( 4p) 0.00205 0.61715 231 C 13 py Ryd( 3p) 0.00016 0.39042 232 C 13 py Ryd( 5p) 0.00002 3.27465 233 C 13 pz Val( 2p) 1.11026 -0.08387 234 C 13 pz Ryd( 4p) 0.00191 0.54902 235 C 13 pz Ryd( 3p) 0.00021 0.33601 236 C 13 pz Ryd( 5p) 0.00004 3.23616 237 C 13 dxy Ryd( 3d) 0.00073 1.57992 238 C 13 dxy Ryd( 4d) 0.00005 3.02623 239 C 13 dxz Ryd( 3d) 0.00066 1.60999 240 C 13 dxz Ryd( 4d) 0.00010 3.06969 241 C 13 dyz Ryd( 3d) 0.00109 1.68401 242 C 13 dyz Ryd( 4d) 0.00006 3.19113 243 C 13 dx2y2 Ryd( 3d) 0.00150 1.72830 244 C 13 dx2y2 Ryd( 4d) 0.00005 3.27823 245 C 13 dz2 Ryd( 3d) 0.00117 1.73322 246 C 13 dz2 Ryd( 4d) 0.00008 3.26141 247 H 14 S Val( 1S) 0.80152 0.04106 248 H 14 S Ryd( 2S) 0.00074 0.64871 249 H 14 S Ryd( 3S) 0.00023 2.14536 250 H 14 px Ryd( 2p) 0.00010 2.12504 251 H 14 py Ryd( 2p) 0.00023 2.80047 252 H 14 pz Ryd( 2p) 0.00012 2.13041 253 H 15 S Val( 1S) 0.79542 0.04754 254 H 15 S Ryd( 2S) 0.00050 0.66032 255 H 15 S Ryd( 3S) 0.00020 2.19440 256 H 15 px Ryd( 2p) 0.00012 2.12512 257 H 15 py Ryd( 2p) 0.00013 2.22570 258 H 15 pz Ryd( 2p) 0.00022 2.70871 259 H 16 S Val( 1S) 0.79987 0.04474 260 H 16 S Ryd( 2S) 0.00061 0.62396 261 H 16 S Ryd( 3S) 0.00019 2.22510 262 H 16 px Ryd( 2p) 0.00023 2.87060 263 H 16 py Ryd( 2p) 0.00013 2.06320 264 H 16 pz Ryd( 2p) 0.00013 2.13340 265 C 17 S Cor( 1S) 1.99929 -10.01280 266 C 17 S Val( 2S) 1.07452 -0.23613 267 C 17 S Ryd( 4S) 0.00059 1.17378 268 C 17 S Ryd( 3S) 0.00006 0.59694 269 C 17 S Ryd( 5S) 0.00000 23.34543 270 C 17 px Val( 2p) 1.19029 -0.08450 271 C 17 px Ryd( 4p) 0.00240 0.61576 272 C 17 px Ryd( 3p) 0.00009 0.39815 273 C 17 px Ryd( 5p) 0.00002 3.27263 274 C 17 py Val( 2p) 1.17024 -0.08500 275 C 17 py Ryd( 4p) 0.00205 0.61715 276 C 17 py Ryd( 3p) 0.00016 0.39042 277 C 17 py Ryd( 5p) 0.00002 3.27465 278 C 17 pz Val( 2p) 1.11026 -0.08387 279 C 17 pz Ryd( 4p) 0.00191 0.54902 280 C 17 pz Ryd( 3p) 0.00021 0.33601 281 C 17 pz Ryd( 5p) 0.00004 3.23616 282 C 17 dxy Ryd( 3d) 0.00073 1.57992 283 C 17 dxy Ryd( 4d) 0.00005 3.02623 284 C 17 dxz Ryd( 3d) 0.00066 1.60999 285 C 17 dxz Ryd( 4d) 0.00010 3.06969 286 C 17 dyz Ryd( 3d) 0.00109 1.68401 287 C 17 dyz Ryd( 4d) 0.00006 3.19113 288 C 17 dx2y2 Ryd( 3d) 0.00150 1.72830 289 C 17 dx2y2 Ryd( 4d) 0.00005 3.27823 290 C 17 dz2 Ryd( 3d) 0.00117 1.73322 291 C 17 dz2 Ryd( 4d) 0.00008 3.26141 292 H 18 S Val( 1S) 0.79542 0.04754 293 H 18 S Ryd( 2S) 0.00050 0.66032 294 H 18 S Ryd( 3S) 0.00020 2.19440 295 H 18 px Ryd( 2p) 0.00012 2.12512 296 H 18 py Ryd( 2p) 0.00013 2.22570 297 H 18 pz Ryd( 2p) 0.00022 2.70871 298 H 19 S Val( 1S) 0.80152 0.04106 299 H 19 S Ryd( 2S) 0.00074 0.64871 300 H 19 S Ryd( 3S) 0.00023 2.14536 301 H 19 px Ryd( 2p) 0.00010 2.12504 302 H 19 py Ryd( 2p) 0.00023 2.80047 303 H 19 pz Ryd( 2p) 0.00012 2.13041 304 H 20 S Val( 1S) 0.79987 0.04474 305 H 20 S Ryd( 2S) 0.00061 0.62396 306 H 20 S Ryd( 3S) 0.00019 2.22510 307 H 20 px Ryd( 2p) 0.00023 2.87060 308 H 20 py Ryd( 2p) 0.00013 2.06320 309 H 20 pz Ryd( 2p) 0.00013 2.13340 310 C 21 S Cor( 1S) 1.99930 -10.01201 311 C 21 S Val( 2S) 1.07021 -0.23447 312 C 21 S Ryd( 4S) 0.00046 1.25916 313 C 21 S Ryd( 3S) 0.00006 0.61112 314 C 21 S Ryd( 5S) 0.00000 23.29920 315 C 21 px Val( 2p) 1.06811 -0.08368 316 C 21 px Ryd( 4p) 0.00156 0.50571 317 C 21 px Ryd( 3p) 0.00029 0.33737 318 C 21 px Ryd( 5p) 0.00007 3.27292 319 C 21 py Val( 2p) 1.21207 -0.08829 320 C 21 py Ryd( 4p) 0.00294 0.70890 321 C 21 py Ryd( 3p) 0.00009 0.41572 322 C 21 py Ryd( 5p) 0.00002 3.32649 323 C 21 pz Val( 2p) 1.20743 -0.08638 324 C 21 pz Ryd( 4p) 0.00269 0.60753 325 C 21 pz Ryd( 3p) 0.00006 0.40253 326 C 21 pz Ryd( 5p) 0.00001 3.27749 327 C 21 dxy Ryd( 3d) 0.00043 1.60680 328 C 21 dxy Ryd( 4d) 0.00014 3.11750 329 C 21 dxz Ryd( 3d) 0.00067 1.62369 330 C 21 dxz Ryd( 4d) 0.00012 3.14382 331 C 21 dyz Ryd( 3d) 0.00113 1.59190 332 C 21 dyz Ryd( 4d) 0.00003 3.09653 333 C 21 dx2y2 Ryd( 3d) 0.00152 1.72893 334 C 21 dx2y2 Ryd( 4d) 0.00002 3.32560 335 C 21 dz2 Ryd( 3d) 0.00149 1.66360 336 C 21 dz2 Ryd( 4d) 0.00005 3.21449 337 H 22 S Val( 1S) 0.79667 0.04367 338 H 22 S Ryd( 2S) 0.00068 0.62341 339 H 22 S Ryd( 3S) 0.00020 2.25652 340 H 22 px Ryd( 2p) 0.00017 2.34194 341 H 22 py Ryd( 2p) 0.00013 2.17531 342 H 22 pz Ryd( 2p) 0.00017 2.58458 343 H 23 S Val( 1S) 0.79667 0.04367 344 H 23 S Ryd( 2S) 0.00068 0.62341 345 H 23 S Ryd( 3S) 0.00020 2.25652 346 H 23 px Ryd( 2p) 0.00017 2.34194 347 H 23 py Ryd( 2p) 0.00013 2.17531 348 H 23 pz Ryd( 2p) 0.00017 2.58458 349 H 24 S Val( 1S) 0.79581 0.04476 350 H 24 S Ryd( 2S) 0.00065 0.64985 351 H 24 S Ryd( 3S) 0.00025 2.18303 352 H 24 px Ryd( 2p) 0.00014 2.30681 353 H 24 py Ryd( 2p) 0.00019 2.77858 354 H 24 pz Ryd( 2p) 0.00011 2.00193 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 13 Population inversion found on atom C 17 Population inversion found on atom C 21 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.10434 1.99915 4.08589 0.01931 6.10434 C 2 -0.01660 1.99897 3.99453 0.02310 6.01660 C 3 -0.20288 1.99904 4.18573 0.01811 6.20288 C 4 -0.19680 1.99915 4.17738 0.02027 6.19680 C 5 -0.21173 1.99914 4.19224 0.02035 6.21173 C 6 -0.19463 1.99915 4.17519 0.02029 6.19463 C 7 -0.21020 1.99903 4.19326 0.01790 6.21020 H 8 0.20675 0.00000 0.79184 0.00141 0.79325 H 9 0.20293 0.00000 0.79574 0.00132 0.79707 H 10 0.20415 0.00000 0.79454 0.00130 0.79585 H 11 0.20328 0.00000 0.79538 0.00134 0.79672 H 12 0.20089 0.00000 0.79766 0.00145 0.79911 C 13 -0.55767 1.99929 4.54532 0.01305 6.55767 H 14 0.19706 0.00000 0.80152 0.00142 0.80294 H 15 0.20342 0.00000 0.79542 0.00116 0.79658 H 16 0.19883 0.00000 0.79987 0.00130 0.80117 C 17 -0.55767 1.99929 4.54532 0.01305 6.55767 H 18 0.20342 0.00000 0.79542 0.00116 0.79658 H 19 0.19706 0.00000 0.80152 0.00142 0.80294 H 20 0.19883 0.00000 0.79987 0.00130 0.80117 C 21 -0.57096 1.99930 4.55782 0.01384 6.57096 H 22 0.20199 0.00000 0.79667 0.00134 0.79801 H 23 0.20199 0.00000 0.79667 0.00134 0.79801 H 24 0.20287 0.00000 0.79581 0.00132 0.79713 ======================================================================= * Total * 0.00000 19.99152 53.81061 0.19787 74.00000 Natural Population -------------------------------------------------------- Core 19.99152 ( 99.9576% of 20) Valence 53.81061 ( 99.6493% of 54) Natural Minimal Basis 73.80213 ( 99.7326% of 74) Natural Rydberg Basis 0.19787 ( 0.2674% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.92)2p( 3.17)4p( 0.01) C 2 [core]2S( 0.88)2p( 3.12)3p( 0.02) C 3 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.26)4p( 0.01) H 8 1S( 0.79) H 9 1S( 0.80) H 10 1S( 0.79) H 11 1S( 0.80) H 12 1S( 0.80) C 13 [core]2S( 1.07)2p( 3.47)3d( 0.01)4p( 0.01) H 14 1S( 0.80) H 15 1S( 0.80) H 16 1S( 0.80) C 17 [core]2S( 1.07)2p( 3.47)3d( 0.01)4p( 0.01) H 18 1S( 0.80) H 19 1S( 0.80) H 20 1S( 0.80) C 21 [core]2S( 1.07)2p( 3.49)3d( 0.01)4p( 0.01) H 22 1S( 0.80) H 23 1S( 0.80) H 24 1S( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 70.53607 3.46393 10 24 0 3 3 3 0.45 2(2) 1.90 70.53607 3.46393 10 24 0 3 3 3 0.45 3(1) 1.80 70.53607 3.46393 10 24 0 3 3 3 0.45 4(2) 1.80 70.53607 3.46393 10 24 0 3 3 3 0.45 5(1) 1.70 70.53607 3.46393 10 24 0 3 3 3 0.45 6(2) 1.70 70.53607 3.46393 10 24 0 3 3 3 0.45 7(1) 1.60 72.52785 1.47215 10 27 0 0 0 3 0.43 8(2) 1.60 71.86247 2.13753 10 26 0 1 1 3 0.45 9(3) 1.60 72.52785 1.47215 10 27 0 0 0 3 0.43 10(1) 1.50 72.52785 1.47215 10 27 0 0 0 3 0.43 11(2) 1.50 71.86247 2.13753 10 26 0 1 1 3 0.45 12(3) 1.50 72.52785 1.47215 10 27 0 0 0 3 0.43 13(1) 1.60 72.52785 1.47215 10 27 0 0 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 19.99152 ( 99.958% of 20) Valence Lewis 52.53633 ( 97.289% of 54) ================== ============================ Total Lewis 72.52785 ( 98.011% of 74) ----------------------------------------------------- Valence non-Lewis 1.33834 ( 1.809% of 74) Rydberg non-Lewis 0.13381 ( 0.181% of 74) ================== ============================ Total non-Lewis 1.47215 ( 1.989% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96512) BD ( 1) C 1 - C 2 ( 50.08%) 0.7077* C 1 s( 25.90%)p 2.86( 74.00%)d 0.00( 0.10%) 0.0002 0.5087 0.0122 0.0003 0.0008 -0.2749 -0.0050 0.0007 0.0004 0.8151 0.0059 -0.0016 -0.0013 0.0000 -0.0000 -0.0000 -0.0000 -0.0157 -0.0033 -0.0000 0.0000 -0.0000 0.0000 -0.0210 -0.0059 -0.0155 -0.0044 ( 49.92%) 0.7065* C 2 s( 32.17%)p 2.11( 67.80%)d 0.00( 0.03%) 0.0001 0.5671 -0.0100 -0.0015 -0.0008 0.2883 0.0017 -0.0007 -0.0007 -0.7708 -0.0258 0.0035 0.0048 -0.0000 -0.0000 0.0000 0.0000 -0.0048 -0.0082 -0.0000 0.0000 0.0000 -0.0000 -0.0077 -0.0088 -0.0093 -0.0030 2. (1.96961) BD ( 1) C 1 - C 13 ( 51.64%) 0.7186* C 1 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) 0.0001 0.4943 -0.0031 -0.0009 -0.0002 -0.2976 -0.0067 0.0012 -0.0005 -0.4085 0.0038 -0.0010 -0.0004 0.7068 -0.0033 -0.0031 0.0011 0.0058 -0.0009 -0.0122 -0.0013 -0.0160 -0.0021 -0.0009 0.0009 0.0124 0.0009 ( 48.36%) 0.6954* C 13 s( 30.07%)p 2.32( 69.83%)d 0.00( 0.10%) 0.0005 0.5484 0.0036 0.0001 0.0011 0.2720 -0.0020 -0.0039 0.0004 0.3985 0.0011 -0.0058 0.0003 -0.6821 0.0045 0.0107 -0.0012 0.0076 -0.0000 -0.0149 0.0013 -0.0210 0.0016 -0.0034 0.0003 0.0154 -0.0007 3. (1.96961) BD ( 1) C 1 - C 17 ( 51.64%) 0.7186* C 1 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) 0.0001 0.4943 -0.0031 -0.0009 -0.0002 -0.2976 -0.0067 0.0012 -0.0005 -0.4085 0.0038 -0.0010 -0.0004 -0.7068 0.0033 0.0031 -0.0011 0.0058 -0.0009 0.0122 0.0013 0.0160 0.0021 -0.0009 0.0009 0.0124 0.0009 ( 48.36%) 0.6954* C 17 s( 30.07%)p 2.32( 69.83%)d 0.00( 0.10%) 0.0005 0.5484 0.0036 0.0001 0.0011 0.2720 -0.0020 -0.0039 0.0004 0.3985 0.0011 -0.0058 0.0003 0.6821 -0.0045 -0.0107 0.0012 0.0076 -0.0000 0.0149 -0.0013 0.0210 -0.0016 -0.0034 0.0003 0.0154 -0.0007 4. (1.97672) BD ( 1) C 1 - C 21 ( 51.49%) 0.7176* C 1 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.05%) 0.0001 0.5024 -0.0037 0.0017 -0.0003 0.8640 0.0030 -0.0017 0.0013 -0.0218 0.0046 -0.0022 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0004 0.0010 0.0000 0.0000 0.0000 0.0000 0.0198 0.0004 -0.0114 -0.0004 ( 48.51%) 0.6965* C 21 s( 30.34%)p 2.29( 69.56%)d 0.00( 0.10%) 0.0004 0.5508 0.0023 -0.0001 0.0011 -0.8317 0.0065 0.0126 -0.0014 0.0600 0.0058 -0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0002 0.0000 0.0000 0.0000 0.0000 0.0263 -0.0010 -0.0167 0.0014 5. (1.97155) BD ( 1) C 2 - C 3 ( 50.44%) 0.7102* C 2 s( 33.44%)p 1.99( 66.48%)d 0.00( 0.08%) -0.0000 0.5782 0.0050 0.0004 0.0004 -0.8058 0.0098 0.0032 -0.0010 0.1239 0.0068 0.0005 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0060 -0.0045 -0.0000 -0.0000 0.0000 -0.0000 0.0095 0.0154 -0.0213 -0.0005 ( 49.56%) 0.7040* C 3 s( 36.17%)p 1.76( 63.72%)d 0.00( 0.11%) 0.0001 0.6014 0.0035 -0.0001 0.0012 0.7810 -0.0006 -0.0103 0.0010 -0.1637 0.0207 0.0006 0.0024 0.0000 0.0000 -0.0000 -0.0000 -0.0008 -0.0054 0.0000 -0.0000 0.0000 0.0000 0.0162 0.0097 -0.0258 0.0039 6. (1.97249) BD ( 1) C 2 - C 7 ( 50.50%) 0.7107* C 2 s( 34.31%)p 1.91( 65.61%)d 0.00( 0.07%) -0.0000 0.5857 0.0088 0.0001 0.0005 0.5163 -0.0164 -0.0027 0.0005 0.6239 0.0011 -0.0014 0.0010 0.0000 0.0000 0.0000 0.0000 0.0089 0.0158 -0.0000 0.0000 -0.0000 -0.0000 -0.0048 -0.0028 -0.0196 -0.0011 ( 49.50%) 0.7035* C 7 s( 36.18%)p 1.76( 63.71%)d 0.00( 0.11%) 0.0001 0.6015 0.0044 -0.0004 0.0014 -0.4680 -0.0147 0.0079 -0.0033 -0.6461 0.0173 0.0077 0.0013 -0.0000 -0.0000 0.0000 0.0000 0.0164 0.0102 -0.0000 0.0000 0.0000 -0.0000 0.0003 -0.0048 -0.0255 0.0040 7. (1.65796) BD ( 2) C 2 - C 7 ( 49.03%) 0.7002* 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 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9998 0.0012 0.0063 0.0049 -0.0000 -0.0000 -0.0022 0.0050 0.0162 0.0089 0.0000 -0.0000 0.0000 0.0000 ( 50.97%) 0.7140* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0071 0.0096 0.0040 0.0000 -0.0000 -0.0166 -0.0026 -0.0068 -0.0017 -0.0000 -0.0000 0.0000 0.0000 8. (1.97794) BD ( 1) C 3 - C 4 ( 50.26%) 0.7090* C 3 s( 35.97%)p 1.78( 63.93%)d 0.00( 0.10%) 0.0000 0.5995 0.0170 0.0005 0.0003 -0.3078 0.0439 -0.0021 0.0004 0.7366 -0.0004 -0.0080 0.0009 0.0000 0.0000 -0.0000 -0.0000 -0.0063 -0.0088 -0.0000 0.0000 0.0000 -0.0000 -0.0151 -0.0072 -0.0244 0.0033 ( 49.74%) 0.7052* C 4 s( 36.03%)p 1.77( 63.86%)d 0.00( 0.11%) 0.0000 0.6002 -0.0101 -0.0005 0.0005 0.2679 0.0320 -0.0093 0.0026 -0.7514 0.0308 0.0099 -0.0013 0.0000 0.0000 -0.0000 0.0000 -0.0161 -0.0058 -0.0000 -0.0000 -0.0000 0.0000 -0.0087 -0.0091 -0.0252 0.0036 9. (1.67946) BD ( 2) C 3 - C 4 ( 50.31%) 0.7093* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9997 0.0102 0.0175 0.0019 -0.0000 0.0000 0.0059 -0.0029 0.0126 0.0076 0.0000 -0.0000 0.0000 0.0000 ( 49.69%) 0.7049* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9996 0.0156 0.0152 0.0020 0.0000 -0.0000 0.0123 0.0040 -0.0089 -0.0053 0.0000 -0.0000 -0.0000 0.0000 10. (1.97732) BD ( 1) C 3 - H 12 ( 60.11%) 0.7753* C 3 s( 27.71%)p 2.61( 72.25%)d 0.00( 0.05%) 0.0004 -0.5261 0.0170 0.0006 0.0014 0.5421 0.0017 0.0027 -0.0008 0.6545 0.0137 -0.0022 -0.0017 -0.0000 -0.0000 0.0000 0.0000 -0.0132 -0.0116 0.0000 0.0000 -0.0000 0.0000 0.0059 0.0001 0.0106 0.0023 ( 39.89%) 0.6316* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0007 -0.0129 -0.0148 -0.0000 11. (1.97845) BD ( 1) C 4 - C 5 ( 50.07%) 0.7076* C 4 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0001 0.5977 -0.0119 -0.0015 -0.0003 0.4719 0.0198 -0.0119 0.0026 0.6455 -0.0413 -0.0054 -0.0006 0.0000 0.0000 -0.0000 0.0000 0.0177 0.0099 -0.0000 -0.0000 -0.0000 0.0000 0.0014 -0.0043 -0.0251 0.0038 ( 49.93%) 0.7066* C 5 s( 35.57%)p 1.81( 64.32%)d 0.00( 0.11%) 0.0000 0.5963 -0.0108 -0.0007 0.0003 -0.5234 0.0441 -0.0034 0.0004 -0.6058 -0.0096 -0.0136 -0.0016 -0.0000 0.0000 0.0000 0.0000 0.0161 0.0102 0.0000 -0.0000 0.0000 0.0000 -0.0090 -0.0002 -0.0253 0.0050 12. (1.97923) BD ( 1) C 4 - H 11 ( 60.23%) 0.7761* C 4 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0004 -0.5298 -0.0181 -0.0018 0.0002 0.8385 0.0162 0.0013 -0.0021 -0.1234 -0.0034 -0.0009 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0020 0.0043 0.0000 0.0000 0.0000 -0.0000 -0.0159 -0.0102 0.0065 0.0045 ( 39.77%) 0.6307* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 -0.0205 0.0026 0.0000 13. (1.97874) BD ( 1) C 5 - C 6 ( 49.97%) 0.7069* C 5 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0116 -0.0010 0.0001 0.7934 -0.0265 0.0116 0.0009 -0.0974 -0.0368 -0.0078 -0.0014 -0.0000 0.0000 0.0000 0.0000 -0.0107 -0.0012 0.0000 -0.0000 0.0000 0.0000 0.0152 0.0101 -0.0255 0.0052 ( 50.03%) 0.7073* C 6 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5991 -0.0131 -0.0016 -0.0004 -0.7823 0.0139 0.0123 -0.0015 0.1598 -0.0437 0.0042 -0.0022 0.0000 -0.0000 -0.0000 -0.0000 -0.0007 -0.0052 -0.0000 0.0000 0.0000 -0.0000 0.0178 0.0095 -0.0252 0.0041 14. (1.67651) BD ( 2) C 5 - C 6 ( 50.41%) 0.7100* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9995 0.0202 -0.0170 0.0023 0.0000 -0.0000 0.0103 0.0062 -0.0109 -0.0020 -0.0000 0.0000 0.0000 0.0000 ( 49.59%) 0.7042* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9995 0.0183 0.0178 0.0009 -0.0000 0.0000 -0.0128 -0.0074 -0.0064 -0.0003 -0.0000 0.0000 -0.0000 0.0000 15. (1.97953) BD ( 1) C 5 - H 10 ( 60.28%) 0.7764* C 5 s( 28.53%)p 2.50( 71.42%)d 0.00( 0.04%) -0.0004 0.5339 0.0184 0.0014 -0.0004 -0.3049 -0.0053 0.0004 0.0008 0.7880 0.0141 -0.0013 -0.0021 -0.0000 0.0000 0.0000 0.0000 -0.0113 -0.0067 0.0000 -0.0000 0.0000 0.0000 -0.0122 -0.0074 -0.0066 -0.0044 ( 39.72%) 0.6302* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0009 0.0074 -0.0194 0.0000 16. (1.97769) BD ( 1) C 6 - C 7 ( 49.68%) 0.7048* C 6 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0000 0.5986 -0.0085 -0.0005 0.0008 0.3077 -0.0441 0.0003 -0.0006 -0.7373 0.0009 0.0137 -0.0024 0.0000 -0.0000 -0.0000 -0.0000 -0.0073 -0.0082 -0.0000 0.0000 0.0000 -0.0000 -0.0172 -0.0064 -0.0254 0.0040 ( 50.32%) 0.7094* C 7 s( 35.68%)p 1.80( 64.23%)d 0.00( 0.10%) 0.0000 0.5971 0.0161 -0.0003 -0.0001 -0.2711 -0.0318 0.0075 -0.0012 0.7528 -0.0311 -0.0056 -0.0005 -0.0000 -0.0000 0.0000 0.0000 -0.0143 -0.0061 -0.0000 0.0000 0.0000 -0.0000 -0.0085 -0.0086 -0.0242 0.0038 17. (1.97919) BD ( 1) C 6 - H 9 ( 60.20%) 0.7759* C 6 s( 28.11%)p 2.56( 71.85%)d 0.00( 0.04%) -0.0004 0.5299 0.0177 0.0018 -0.0004 0.5387 0.0098 0.0002 -0.0016 0.6543 0.0129 0.0018 -0.0013 0.0000 -0.0000 -0.0000 -0.0000 0.0163 0.0103 -0.0000 0.0000 0.0000 -0.0000 -0.0011 -0.0030 -0.0065 -0.0045 ( 39.80%) 0.6308* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 -0.0132 -0.0157 0.0000 18. (1.97669) BD ( 1) C 7 - H 8 ( 60.39%) 0.7771* C 7 s( 27.99%)p 2.57( 71.96%)d 0.00( 0.05%) -0.0004 0.5288 -0.0167 0.0005 -0.0012 0.8401 0.0107 0.0000 -0.0018 -0.1165 -0.0067 0.0034 0.0017 -0.0000 -0.0000 0.0000 0.0000 -0.0074 -0.0007 -0.0000 0.0000 0.0000 -0.0000 0.0134 0.0110 -0.0101 -0.0026 ( 39.61%) 0.6294* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0007 -0.0200 0.0024 0.0000 19. (1.98763) BD ( 1) C 13 - H 14 ( 59.88%) 0.7738* C 13 s( 23.04%)p 3.34( 76.86%)d 0.00( 0.10%) 0.0001 -0.4800 0.0015 0.0004 0.0003 -0.2842 -0.0104 -0.0005 0.0004 0.8290 -0.0009 0.0037 -0.0004 -0.0144 0.0171 -0.0010 -0.0002 0.0187 0.0002 0.0035 -0.0029 -0.0029 0.0012 0.0203 0.0018 0.0150 0.0020 ( 40.12%) 0.6334* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0006 0.0042 -0.0143 0.0012 20. (1.98851) BD ( 1) C 13 - H 15 ( 60.18%) 0.7758* C 13 s( 23.33%)p 3.28( 76.57%)d 0.00( 0.10%) -0.0001 0.4830 -0.0010 -0.0002 -0.0003 0.2852 0.0111 0.0000 -0.0001 0.3900 0.0136 0.0008 -0.0004 0.7293 -0.0084 0.0036 0.0002 0.0114 -0.0019 0.0151 0.0013 0.0212 0.0017 -0.0032 0.0001 0.0135 0.0024 ( 39.82%) 0.6310* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0004 -0.0040 -0.0063 -0.0124 21. (1.98805) BD ( 1) C 13 - H 16 ( 59.95%) 0.7743* C 13 s( 23.49%)p 3.25( 76.41%)d 0.00( 0.10%) 0.0001 -0.4847 -0.0007 0.0001 0.0003 0.8732 0.0033 0.0034 -0.0001 0.0183 -0.0088 0.0008 0.0003 -0.0303 0.0174 -0.0018 -0.0002 0.0016 -0.0015 -0.0029 0.0023 0.0009 -0.0011 -0.0269 -0.0022 0.0151 0.0020 ( 40.05%) 0.6329* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0004 -0.0152 -0.0004 0.0019 22. (1.98851) BD ( 1) C 17 - H 18 ( 60.18%) 0.7758* C 17 s( 23.33%)p 3.28( 76.57%)d 0.00( 0.10%) 0.0001 -0.4830 0.0010 0.0002 0.0003 -0.2852 -0.0111 -0.0000 0.0001 -0.3900 -0.0136 -0.0008 0.0004 0.7293 -0.0084 0.0036 0.0002 -0.0114 0.0019 0.0151 0.0013 0.0212 0.0017 0.0032 -0.0001 -0.0135 -0.0024 ( 39.82%) 0.6310* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0004 0.0040 0.0063 -0.0124 23. (1.98763) BD ( 1) C 17 - H 19 ( 59.88%) 0.7738* C 17 s( 23.04%)p 3.34( 76.86%)d 0.00( 0.10%) 0.0001 -0.4800 0.0015 0.0004 0.0003 -0.2842 -0.0104 -0.0005 0.0004 0.8290 -0.0009 0.0037 -0.0004 0.0144 -0.0171 0.0010 0.0002 0.0187 0.0002 -0.0035 0.0029 0.0029 -0.0012 0.0203 0.0018 0.0150 0.0020 ( 40.12%) 0.6334* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0006 0.0042 -0.0143 -0.0012 24. (1.98805) BD ( 1) C 17 - H 20 ( 59.95%) 0.7743* C 17 s( 23.49%)p 3.25( 76.41%)d 0.00( 0.10%) 0.0001 -0.4847 -0.0007 0.0001 0.0003 0.8732 0.0033 0.0034 -0.0001 0.0183 -0.0088 0.0008 0.0003 0.0303 -0.0174 0.0018 0.0002 0.0016 -0.0015 0.0029 -0.0023 -0.0009 0.0011 -0.0269 -0.0022 0.0151 0.0020 ( 40.05%) 0.6329* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0004 -0.0152 -0.0004 -0.0019 25. (1.98829) BD ( 1) C 21 - H 22 ( 60.13%) 0.7754* C 21 s( 23.30%)p 3.29( 76.60%)d 0.00( 0.10%) -0.0001 0.4827 -0.0007 0.0001 -0.0004 0.3467 -0.0173 0.0025 0.0001 0.3821 0.0084 0.0013 -0.0005 -0.7066 -0.0068 -0.0024 -0.0001 0.0078 0.0012 -0.0140 -0.0031 -0.0212 -0.0001 -0.0027 0.0000 0.0169 0.0007 ( 39.87%) 0.6314* H 22 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0004 -0.0061 -0.0058 0.0119 26. (1.98829) BD ( 1) C 21 - H 23 ( 60.13%) 0.7754* C 21 s( 23.30%)p 3.29( 76.60%)d 0.00( 0.10%) -0.0001 0.4827 -0.0007 0.0001 -0.0004 0.3467 -0.0173 0.0025 0.0001 0.3821 0.0084 0.0013 -0.0005 0.7066 0.0068 0.0024 0.0001 0.0078 0.0012 0.0140 0.0031 0.0212 0.0001 -0.0027 0.0000 0.0169 0.0007 ( 39.87%) 0.6314* H 23 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0004 -0.0061 -0.0058 -0.0119 27. (1.98757) BD ( 1) C 21 - H 24 ( 60.15%) 0.7756* C 21 s( 22.99%)p 3.34( 76.90%)d 0.00( 0.10%) 0.0001 -0.4795 -0.0002 0.0008 0.0002 -0.2565 0.0194 -0.0028 -0.0001 0.8383 0.0113 0.0026 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0101 0.0036 -0.0000 -0.0000 -0.0000 -0.0000 0.0242 0.0016 0.0177 -0.0009 ( 39.85%) 0.6313* H 24 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0007 0.0046 -0.0133 0.0000 28. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99896) CR ( 1) C 2 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 30. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 31. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (1.99914) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 33. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 34. (1.99903) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99929) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 36. (1.99929) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 37. (1.99930) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 38. (0.00601) RY*( 1) C 1 s( 0.17%)p99.99( 97.30%)d14.76( 2.52%) -0.0000 -0.0035 0.0386 0.0145 -0.0015 0.0100 -0.9109 -0.0674 -0.0429 0.0028 -0.3675 0.0412 -0.0066 -0.0000 0.0000 0.0000 0.0000 0.0407 -0.0493 0.0000 0.0000 0.0000 -0.0000 -0.0655 0.0729 0.0818 -0.0697 39. (0.00233) RY*( 2) C 1 s( 0.00%)p 1.00( 88.50%)d 0.13( 11.50%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0034 0.9273 -0.1457 -0.0629 -0.0000 -0.0000 -0.1566 0.2082 -0.2135 -0.0389 0.0000 0.0000 -0.0000 -0.0000 40. (0.00178) RY*( 3) C 1 s( 8.52%)p 9.18( 78.25%)d 1.55( 13.23%) -0.0000 0.0104 0.2818 -0.0754 -0.0028 -0.0026 0.3212 0.0611 -0.0309 0.0080 -0.7048 0.4118 0.0906 0.0000 -0.0000 -0.0000 -0.0000 0.1524 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 0.2117 -0.0851 0.2256 -0.0782 41. (0.00140) RY*( 4) C 1 s( 45.82%)p 0.67( 30.70%)d 0.51( 23.48%) 0.0000 -0.0043 0.6742 0.0611 -0.0004 0.0134 -0.0907 0.4273 -0.0737 -0.0164 0.2637 0.1361 0.1491 0.0000 -0.0000 -0.0000 0.0000 -0.1454 0.2584 -0.0000 -0.0000 -0.0000 -0.0000 -0.3474 -0.1039 0.0475 -0.1144 42. (0.00123) RY*( 5) C 1 s( 0.00%)p 1.00( 79.47%)d 0.26( 20.53%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0170 0.2727 0.8423 -0.1027 -0.0000 -0.0000 0.1599 -0.1096 0.3988 0.0934 -0.0000 -0.0000 0.0000 0.0000 43. (0.00111) RY*( 6) C 1 s( 35.48%)p 1.23( 43.55%)d 0.59( 20.97%) 0.0000 -0.0006 0.5955 0.0051 -0.0121 -0.0049 0.0714 -0.5109 -0.0189 -0.0154 -0.1145 -0.3840 0.0903 0.0000 -0.0000 -0.0000 -0.0000 -0.1121 -0.2518 -0.0000 0.0000 -0.0000 0.0000 0.0734 0.1256 -0.3306 0.0575 44. (0.00080) RY*( 7) C 1 s( 0.41%)p99.99( 96.51%)d 7.61( 3.09%) 0.0000 -0.0018 0.0560 -0.0019 0.0303 -0.0032 -0.0966 -0.5380 -0.0162 0.0012 0.4117 0.6935 0.1250 -0.0000 0.0000 0.0000 0.0000 0.0029 0.0082 0.0000 0.0000 0.0000 0.0000 0.1497 -0.0033 0.0060 -0.0913 45. (0.00047) RY*( 8) C 1 s( 0.00%)p 1.00( 1.90%)d51.66( 98.10%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0021 -0.1139 0.0545 0.0552 0.0000 -0.0000 -0.3778 0.6103 0.4219 -0.5365 -0.0000 -0.0000 0.0000 0.0000 46. (0.00045) RY*( 9) C 1 s( 0.48%)p47.70( 23.06%)d99.99( 76.45%) 0.0000 -0.0012 0.0681 0.0124 0.0062 0.0017 -0.0227 0.3591 -0.1476 0.0009 0.1287 0.2503 -0.0117 0.0000 -0.0000 -0.0000 0.0000 0.1835 -0.7345 -0.0000 -0.0000 -0.0000 -0.0000 -0.0218 0.2600 -0.1189 0.3304 47. (0.00025) RY*(10) C 1 s( 85.74%)p 0.11( 9.82%)d 0.05( 4.44%) -0.0000 0.0022 -0.0946 0.9210 0.0160 -0.0037 0.0564 -0.0170 -0.1648 0.0019 -0.0935 0.0135 0.2423 -0.0000 0.0000 0.0000 -0.0000 -0.0457 0.0900 0.0000 0.0000 0.0000 0.0000 0.0305 0.1715 0.0036 0.0619 48. (0.00016) RY*(11) C 1 s( 6.23%)p 2.68( 16.66%)d12.38( 77.11%) -0.0000 -0.0011 0.2439 0.0451 0.0273 -0.0082 -0.1250 0.0813 0.1540 0.0243 0.2592 -0.2295 0.0119 -0.0000 0.0000 0.0000 0.0000 0.4823 0.1749 0.0000 0.0000 0.0000 -0.0000 0.5734 0.0778 0.3546 0.2176 49. (0.00013) RY*(12) C 1 s( 0.39%)p97.74( 37.75%)d99.99( 61.87%) -0.0000 -0.0015 0.0471 -0.0220 -0.0340 -0.0036 0.0180 0.0859 -0.4831 0.0040 0.0952 -0.0705 -0.3498 0.0000 -0.0000 -0.0000 0.0000 -0.3949 -0.1055 -0.0000 -0.0000 -0.0000 -0.0000 0.3660 0.2686 0.2621 -0.4205 50. (0.00010) RY*(13) C 1 s( 0.00%)p 1.00( 19.89%)d 4.03( 80.11%) 51. (0.00008) RY*(14) C 1 s( 2.10%)p 9.16( 19.28%)d37.36( 78.61%) 52. (0.00004) RY*(15) C 1 s( 0.00%)p 1.00( 14.42%)d 5.94( 85.58%) 53. (0.00005) RY*(16) C 1 s( 16.02%)p 2.17( 34.83%)d 3.07( 49.15%) 54. (0.00001) RY*(17) C 1 s( 0.00%)p 1.00( 1.20%)d82.01( 98.80%) 55. (0.00001) RY*(18) C 1 s( 0.16%)p93.33( 14.67%)d99.99( 85.18%) 56. (0.00002) RY*(19) C 1 s( 3.25%)p19.44( 63.21%)d10.32( 33.54%) 57. (0.00001) RY*(20) C 1 s( 0.43%)p75.84( 32.67%)d99.99( 66.90%) 58. (0.00001) RY*(21) C 1 s( 0.00%)p 1.00( 94.70%)d 0.06( 5.30%) 59. (0.00000) RY*(22) C 1 s( 94.79%)p 0.02( 1.93%)d 0.03( 3.28%) 60. (0.00713) RY*( 1) C 2 s( 1.40%)p65.44( 91.88%)d 4.78( 6.71%) 0.0000 -0.0096 0.1171 0.0139 -0.0056 -0.0075 0.2709 0.0018 0.0169 0.0232 -0.9189 0.0139 -0.0067 -0.0000 -0.0000 -0.0000 -0.0000 0.0762 -0.1668 0.0000 -0.0000 -0.0000 -0.0000 0.0552 -0.1622 -0.0613 0.0194 61. (0.00456) RY*( 2) C 2 s( 0.65%)p99.99( 95.83%)d 5.43( 3.52%) 0.0000 0.0068 0.0801 -0.0035 -0.0018 0.0150 0.9370 0.0229 -0.0227 0.0019 0.2808 0.0007 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.0034 0.1264 -0.0000 0.0000 0.0000 0.0000 -0.0217 -0.1282 0.0474 -0.0065 62. (0.00368) RY*( 3) C 2 s( 0.00%)p 1.00( 95.35%)d 0.05( 4.65%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0038 0.9751 0.0049 0.0526 0.0000 0.0000 0.0491 -0.0575 0.0654 0.1909 -0.0000 -0.0000 0.0000 -0.0000 63. (0.00153) RY*( 4) C 2 s( 82.52%)p 0.10( 8.20%)d 0.11( 9.28%) -0.0000 -0.0069 0.9081 -0.0224 -0.0061 0.0012 -0.0975 0.0663 0.0290 -0.0159 0.0627 -0.2512 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.1564 0.0440 0.0000 -0.0000 -0.0000 -0.0000 -0.1802 0.0092 -0.1724 0.0641 64. (0.00087) RY*( 5) C 2 s( 0.49%)p38.75( 18.87%)d99.99( 80.64%) -0.0000 -0.0016 0.0602 0.0347 0.0062 0.0040 0.0568 0.3020 -0.2439 -0.0007 0.0861 0.1575 -0.0503 -0.0000 -0.0000 0.0000 0.0000 0.5992 -0.4552 -0.0000 -0.0000 0.0000 -0.0000 -0.3705 0.3071 -0.0898 0.0215 65. (0.00069) RY*( 6) C 2 s( 5.99%)p 1.04( 6.23%)d14.65( 87.78%) 0.0000 0.0084 0.2437 -0.0134 -0.0169 -0.0002 -0.0879 -0.1213 0.0614 -0.0069 0.1893 0.0124 -0.0085 0.0000 0.0000 -0.0000 -0.0000 0.4732 -0.2511 0.0000 0.0000 -0.0000 0.0000 0.6267 -0.4118 0.1548 -0.0675 66. (0.00047) RY*( 7) C 2 s( 0.00%)p 1.00( 1.07%)d92.65( 98.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0434 0.0116 0.0923 -0.0000 0.0000 0.2686 0.8519 0.3494 0.2634 -0.0000 -0.0000 0.0000 -0.0000 67. (0.00026) RY*( 8) C 2 s( 3.29%)p 2.81( 9.22%)d26.63( 87.50%) -0.0000 -0.0239 -0.0785 0.1177 -0.1108 0.0085 0.0153 0.1628 -0.0438 -0.0069 0.0813 0.2383 -0.0037 -0.0000 0.0000 0.0000 0.0000 -0.0764 0.0231 -0.0000 0.0000 0.0000 -0.0000 0.2852 -0.0765 -0.8751 0.1246 68. (0.00022) RY*( 9) C 2 s( 0.00%)p 1.00( 7.32%)d12.67( 92.68%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0105 -0.0104 -0.2479 -0.1073 -0.0000 -0.0000 -0.4713 -0.1386 0.8202 -0.1131 0.0000 0.0000 -0.0000 0.0000 69. (0.00018) RY*(10) C 2 s( 4.05%)p10.36( 41.89%)d13.36( 54.06%) -0.0000 -0.0070 -0.0214 0.1948 -0.0449 -0.0179 -0.0455 -0.5493 0.2444 -0.0062 0.0061 0.0525 0.2285 0.0000 -0.0000 -0.0000 -0.0000 0.4131 0.2768 0.0000 -0.0000 -0.0000 0.0000 -0.4323 -0.2466 -0.2100 0.0384 70. (0.00012) RY*(11) C 2 s( 34.15%)p 1.40( 47.77%)d 0.53( 18.07%) 0.0000 0.0027 0.1080 0.5703 0.0680 0.0003 -0.0257 0.0523 -0.2758 0.0076 0.0304 0.3236 0.5409 -0.0000 -0.0000 0.0000 0.0000 -0.2679 -0.1758 0.0000 -0.0000 0.0000 -0.0000 -0.0290 -0.1506 0.1696 -0.1607 71. (0.00011) RY*(12) C 2 s( 0.00%)p 1.00( 44.23%)d 1.26( 55.77%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 -0.0601 -0.3881 -0.5367 -0.0000 -0.0000 0.6591 -0.2650 0.1675 0.1582 0.0000 -0.0000 -0.0000 0.0000 72. (0.00007) RY*(13) C 2 s( 3.32%)p 6.40( 21.27%)d22.69( 75.41%) 73. (0.00004) RY*(14) C 2 s( 0.51%)p99.99( 97.18%)d 4.53( 2.31%) 74. (0.00004) RY*(15) C 2 s( 2.45%)p16.43( 40.20%)d23.44( 57.36%) 75. (0.00004) RY*(16) C 2 s( 0.00%)p 1.00( 19.34%)d 4.17( 80.66%) 76. (0.00002) RY*(17) C 2 s( 6.56%)p10.43( 68.39%)d 3.82( 25.05%) 77. (0.00000) RY*(18) C 2 s( 55.20%)p 0.77( 42.55%)d 0.04( 2.26%) 78. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 81.97%)d 0.22( 18.03%) 79. (0.00001) RY*(20) C 2 s( 0.00%)p 1.00( 50.76%)d 0.97( 49.24%) 80. (0.00000) RY*(21) C 2 s( 96.07%)p 0.02( 2.22%)d 0.02( 1.71%) 81. (0.00000) RY*(22) C 2 s( 3.44%)p 2.44( 8.39%)d25.60( 88.16%) 82. (0.00636) RY*( 1) C 3 s( 0.51%)p99.99( 91.47%)d15.61( 8.01%) -0.0000 0.0174 0.0642 -0.0228 -0.0136 0.0132 -0.5323 0.0832 -0.0121 0.0227 -0.7892 -0.0205 -0.0160 0.0000 0.0000 -0.0000 -0.0000 -0.0467 0.2578 -0.0000 -0.0000 0.0000 0.0000 0.0481 -0.0861 -0.0388 0.0166 83. (0.00209) RY*( 2) C 3 s( 0.62%)p99.99( 95.10%)d 6.96( 4.28%) -0.0000 -0.0165 0.0714 -0.0270 0.0080 0.0228 0.7700 -0.0873 -0.0853 -0.0222 -0.5725 0.0113 0.1197 -0.0000 0.0000 -0.0000 -0.0000 0.1614 -0.0790 0.0000 -0.0000 -0.0000 -0.0000 -0.0123 0.0842 0.0547 -0.0171 84. (0.00104) RY*( 3) C 3 s( 0.00%)p 1.00( 76.63%)d 0.31( 23.37%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0126 0.7875 0.3776 0.0576 0.0000 -0.0000 -0.3881 -0.0661 -0.1484 0.2381 -0.0000 0.0000 -0.0000 0.0000 85. (0.00092) RY*( 4) C 3 s( 55.04%)p 0.14( 7.47%)d 0.68( 37.48%) 0.0000 -0.0048 0.7403 0.0054 -0.0483 -0.0063 -0.1858 -0.0763 0.1260 -0.0108 0.0309 -0.1266 0.0367 0.0000 -0.0000 -0.0000 -0.0000 0.4608 -0.2867 0.0000 0.0000 0.0000 -0.0000 -0.1962 0.1785 -0.0705 0.0706 86. (0.00055) RY*( 5) C 3 s( 8.61%)p 4.69( 40.35%)d 5.93( 51.05%) 0.0000 0.0014 0.2617 -0.1323 0.0083 -0.0019 0.0891 0.3945 -0.2438 -0.0116 0.1018 -0.3201 0.2599 -0.0000 -0.0000 0.0000 0.0000 0.0445 0.0137 0.0000 0.0000 -0.0000 -0.0000 0.3969 -0.5909 0.0378 0.0114 87. (0.00046) RY*( 6) C 3 s( 0.00%)p 1.00( 35.93%)d 1.78( 64.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0106 -0.4119 0.4179 -0.1222 0.0000 -0.0000 -0.3772 -0.3702 0.5051 0.3259 -0.0000 -0.0000 0.0000 -0.0000 88. (0.00032) RY*( 7) C 3 s( 21.44%)p 0.50( 10.69%)d 3.16( 67.86%) 0.0000 -0.0072 0.4572 -0.0721 0.0113 0.0011 0.1837 -0.0612 0.1181 -0.0240 0.0664 -0.2248 0.0010 -0.0000 -0.0000 0.0000 0.0000 -0.6561 0.4204 0.0000 0.0000 -0.0000 -0.0000 -0.2478 0.0836 -0.0332 0.0444 89. (0.00014) RY*( 8) C 3 s( 25.11%)p 2.05( 51.36%)d 0.94( 23.54%) 0.0000 -0.0094 0.2259 0.4332 -0.1108 -0.0165 -0.0591 -0.3295 -0.5192 -0.0022 0.0257 0.3152 0.1778 0.0000 0.0000 -0.0000 -0.0000 -0.2146 -0.0586 -0.0000 -0.0000 0.0000 0.0000 0.3311 0.0868 -0.2622 -0.0017 90. (0.00008) RY*( 9) C 3 s( 0.27%)p98.87( 26.32%)d99.99( 73.41%) 91. (0.00007) RY*(10) C 3 s( 21.03%)p 2.33( 49.05%)d 1.42( 29.92%) 92. (0.00007) RY*(11) C 3 s( 0.00%)p 1.00( 47.01%)d 1.13( 52.99%) 93. (0.00004) RY*(12) C 3 s( 6.56%)p 4.30( 28.21%)d 9.94( 65.23%) 94. (0.00003) RY*(13) C 3 s( 0.00%)p 1.00( 31.38%)d 2.19( 68.62%) 95. (0.00002) RY*(14) C 3 s( 5.79%)p13.50( 78.16%)d 2.77( 16.05%) 96. (0.00002) RY*(15) C 3 s( 50.36%)p 0.84( 42.54%)d 0.14( 7.10%) 97. (0.00002) RY*(16) C 3 s( 7.60%)p 1.32( 10.00%)d10.85( 82.40%) 98. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 96.91%)d 0.03( 3.09%) 99. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 4.47%)d21.39( 95.53%) 100. (0.00000) RY*(19) C 3 s( 85.83%)p 0.12( 10.31%)d 0.05( 3.86%) 101. (0.00001) RY*(20) C 3 s( 6.24%)p 8.86( 55.28%)d 6.16( 38.48%) 102. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 7.71%)d11.98( 92.29%) 103. (0.00000) RY*(22) C 3 s( 5.14%)p 0.74( 3.79%)d17.72( 91.07%) 104. (0.00662) RY*( 1) C 4 s( 0.29%)p99.99( 89.08%)d36.70( 10.64%) 0.0000 -0.0218 0.0391 -0.0298 -0.0004 -0.0322 0.9324 -0.0664 0.0350 0.0075 -0.1074 0.0430 -0.0347 0.0000 0.0000 0.0000 -0.0000 -0.0218 0.0774 0.0000 0.0000 -0.0000 -0.0000 0.1140 -0.2886 0.0563 -0.0203 105. (0.00216) RY*( 2) C 4 s( 0.50%)p99.99( 99.39%)d 0.22( 0.11%) 0.0000 -0.0008 0.0567 -0.0409 -0.0090 -0.0082 -0.1110 0.0262 0.0358 -0.0467 -0.9507 0.1613 0.2180 -0.0000 0.0000 -0.0000 0.0000 -0.0141 0.0073 -0.0000 -0.0000 -0.0000 0.0000 -0.0205 0.0022 0.0186 -0.0081 106. (0.00118) RY*( 3) C 4 s( 0.00%)p 1.00( 82.44%)d 0.21( 17.56%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0123 0.8606 0.2849 0.0502 -0.0000 0.0000 -0.3432 0.1499 0.1774 0.0619 -0.0000 0.0000 0.0000 -0.0000 107. (0.00087) RY*( 4) C 4 s( 55.86%)p 0.09( 5.12%)d 0.70( 39.02%) -0.0000 0.0096 0.7440 -0.0683 0.0187 0.0150 0.1170 0.0245 -0.1389 0.0027 0.0481 0.1153 -0.0428 0.0000 0.0000 0.0000 0.0000 0.2181 -0.1965 -0.0000 -0.0000 0.0000 0.0000 -0.4261 0.2719 0.1795 -0.1275 108. (0.00054) RY*( 5) C 4 s( 2.57%)p13.82( 35.52%)d24.10( 61.92%) 0.0000 -0.0038 -0.0689 0.1442 0.0110 0.0017 -0.0780 0.0836 -0.0488 0.0032 -0.0003 0.5027 -0.2948 -0.0000 -0.0000 -0.0000 -0.0000 0.3277 -0.5983 -0.0000 -0.0000 0.0000 0.0000 0.2150 -0.3120 -0.0911 0.0444 109. (0.00040) RY*( 6) C 4 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0075 -0.1601 0.1300 -0.1233 0.0000 -0.0000 0.2103 0.0757 0.7424 0.5840 0.0000 -0.0000 -0.0000 0.0000 110. (0.00014) RY*( 7) C 4 s( 1.67%)p 9.97( 16.69%)d48.74( 81.63%) 0.0000 -0.0278 -0.0619 0.0985 -0.0494 -0.0250 0.0568 -0.3308 -0.0183 0.0097 0.0260 0.2167 0.0748 -0.0000 -0.0000 -0.0000 -0.0000 0.0121 0.1027 -0.0000 -0.0000 0.0000 0.0000 -0.5222 -0.0725 -0.6778 0.2614 111. (0.00012) RY*( 8) C 4 s( 30.42%)p 0.83( 25.27%)d 1.46( 44.31%) -0.0000 -0.0008 0.5111 0.1873 -0.0889 0.0183 -0.2022 -0.2540 -0.2654 0.0003 0.0964 0.1651 0.1998 -0.0000 -0.0000 -0.0000 0.0000 -0.1342 0.3190 0.0000 0.0000 -0.0000 -0.0000 0.4339 -0.3611 -0.0678 0.0075 112. (0.00008) RY*( 9) C 4 s( 59.33%)p 0.15( 9.10%)d 0.53( 31.57%) 113. (0.00005) RY*(10) C 4 s( 2.17%)p37.48( 81.31%)d 7.62( 16.52%) 114. (0.00003) RY*(11) C 4 s( 13.25%)p 2.87( 38.04%)d 3.68( 48.71%) 115. (0.00002) RY*(12) C 4 s( 0.00%)p 1.00( 96.46%)d 0.04( 3.54%) 116. (0.00001) RY*(13) C 4 s( 30.23%)p 0.38( 11.37%)d 1.93( 58.40%) 117. (0.00002) RY*(14) C 4 s( 6.98%)p 8.04( 56.14%)d 5.28( 36.88%) 118. (0.00001) RY*(15) C 4 s( 0.00%)p 1.00( 14.15%)d 6.07( 85.85%) 119. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 2.44%)d40.05( 97.56%) 120. (0.00001) RY*(17) C 4 s( 3.57%)p13.36( 47.64%)d13.68( 48.80%) 121. (0.00001) RY*(18) C 4 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 122. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 98.44%)d 0.02( 1.56%) 123. (0.00000) RY*(20) C 4 s( 81.77%)p 0.08( 6.91%)d 0.14( 11.32%) 124. (0.00000) RY*(21) C 4 s( 9.66%)p 7.42( 71.70%)d 1.93( 18.64%) 125. (0.00000) RY*(22) C 4 s( 1.87%)p 3.66( 6.85%)d48.83( 91.28%) 126. (0.00628) RY*( 1) C 5 s( 1.10%)p81.12( 89.16%)d 8.86( 9.74%) 0.0000 -0.0209 0.0962 -0.0350 0.0083 -0.0108 0.3375 0.0392 0.0130 0.0281 -0.8743 -0.0964 -0.0380 0.0000 0.0000 -0.0000 0.0000 -0.0459 0.2023 0.0000 0.0000 -0.0000 -0.0000 -0.0497 0.2209 0.0502 -0.0229 127. (0.00217) RY*( 2) C 5 s( 0.05%)p99.99( 99.64%)d 5.84( 0.30%) -0.0000 0.0005 0.0228 -0.0009 0.0010 0.0463 0.8955 0.1123 -0.2249 0.0170 0.3466 0.0426 -0.0833 0.0000 0.0000 -0.0000 0.0000 -0.0292 0.0170 0.0000 0.0000 -0.0000 -0.0000 0.0362 -0.0237 0.0040 -0.0039 128. (0.00121) RY*( 3) C 5 s( 0.00%)p 1.00( 83.97%)d 0.19( 16.03%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.8762 -0.2494 0.0966 -0.0000 0.0000 -0.1482 0.0411 0.3403 -0.1444 0.0000 -0.0000 -0.0000 -0.0000 129. (0.00087) RY*( 4) C 5 s( 51.72%)p 0.04( 2.28%)d 0.89( 46.00%) -0.0000 0.0099 0.7145 -0.0790 0.0187 0.0048 0.0110 -0.0431 -0.0410 -0.0134 -0.0872 0.0040 0.1063 0.0000 0.0000 -0.0000 0.0000 0.3334 -0.2540 0.0000 0.0000 -0.0000 -0.0000 0.3833 -0.3123 0.1461 -0.1357 130. (0.00061) RY*( 5) C 5 s( 0.08%)p99.99( 54.21%)d99.99( 45.72%) 0.0000 0.0008 0.0268 -0.0057 -0.0031 -0.0055 0.0253 0.6225 0.2889 -0.0028 0.0052 0.2361 0.1211 -0.0000 -0.0000 0.0000 -0.0000 0.2114 -0.4729 -0.0000 -0.0000 0.0000 0.0000 -0.1656 0.4013 0.0155 -0.0104 131. (0.00036) RY*( 6) C 5 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.0260 0.0164 0.0103 0.0000 0.0000 0.6992 0.6139 0.2741 0.2407 0.0000 -0.0000 -0.0000 -0.0000 132. (0.00015) RY*( 7) C 5 s( 47.80%)p 0.34( 16.30%)d 0.75( 35.89%) -0.0000 0.0025 0.5585 0.4046 -0.0488 0.0066 -0.0900 0.0744 -0.1013 -0.0195 0.2039 -0.1667 0.2634 0.0000 0.0000 -0.0000 0.0000 -0.2795 0.3019 0.0000 0.0000 -0.0000 -0.0000 -0.2757 0.3355 -0.0010 -0.0329 133. (0.00012) RY*( 8) C 5 s( 29.03%)p 0.17( 4.96%)d 2.27( 66.01%) 0.0000 -0.0212 -0.1358 0.5205 0.0207 -0.0088 0.0194 0.0874 0.0025 0.0239 -0.0369 -0.1970 0.0275 0.0000 0.0000 -0.0000 0.0000 0.3895 0.0948 0.0000 0.0000 -0.0000 -0.0000 0.4182 0.0904 -0.5365 0.1689 134. (0.00006) RY*( 9) C 5 s( 0.65%)p99.99( 68.85%)d47.08( 30.50%) 135. (0.00005) RY*(10) C 5 s( 28.05%)p 2.01( 56.35%)d 0.56( 15.61%) 136. (0.00002) RY*(11) C 5 s( 1.00%)p25.81( 25.73%)d73.50( 73.28%) 137. (0.00001) RY*(12) C 5 s( 7.46%)p 2.49( 18.59%)d 9.91( 73.95%) 138. (0.00000) RY*(13) C 5 s( 91.56%)p 0.09( 7.91%)d 0.01( 0.53%) 139. (0.00001) RY*(14) C 5 s( 29.88%)p 0.53( 15.82%)d 1.82( 54.30%) 140. (0.00000) RY*(15) C 5 s( 6.20%)p14.66( 90.91%)d 0.47( 2.89%) 141. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 1.89%)d52.00( 98.11%) 142. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 12.51%)d 6.99( 87.49%) 143. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 1.76%)d55.83( 98.24%) 144. (0.00000) RY*(19) C 5 s( 3.35%)p14.02( 46.92%)d14.86( 49.73%) 145. (0.00001) RY*(20) C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 146. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 147. (0.00001) RY*(22) C 5 s( 2.21%)p 1.13( 2.51%)d43.04( 95.28%) 148. (0.00662) RY*( 1) C 6 s( 0.35%)p99.99( 89.20%)d30.10( 10.45%) -0.0000 -0.0216 0.0467 -0.0286 0.0022 0.0182 -0.6133 0.0275 -0.0077 0.0268 -0.7118 0.0733 -0.0454 -0.0000 -0.0000 -0.0000 -0.0000 0.1084 -0.2936 0.0000 0.0000 0.0000 0.0000 -0.0125 0.0505 0.0577 -0.0228 149. (0.00215) RY*( 2) C 6 s( 0.22%)p99.99( 99.64%)d 0.60( 0.13%) 0.0000 -0.0014 0.0347 -0.0298 -0.0121 0.0379 0.7284 -0.1152 -0.1824 -0.0293 -0.6243 0.0884 0.1394 -0.0000 -0.0000 -0.0000 -0.0000 -0.0163 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0142 0.0106 0.0248 -0.0117 150. (0.00114) RY*( 3) C 6 s( 0.00%)p 1.00( 84.26%)d 0.19( 15.74%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0173 0.8754 0.2638 0.0797 0.0000 -0.0000 0.1866 -0.1182 0.3208 -0.0756 0.0000 -0.0000 0.0000 -0.0000 151. (0.00091) RY*( 4) C 6 s( 58.80%)p 0.07( 4.20%)d 0.63( 37.00%) 0.0000 0.0102 0.7612 -0.0910 0.0167 -0.0136 -0.0935 -0.0758 0.1274 -0.0081 -0.0485 0.0696 0.0619 0.0000 0.0000 0.0000 0.0000 -0.4323 0.2965 0.0000 0.0000 0.0000 0.0000 0.1410 -0.1411 0.1924 -0.1356 152. (0.00056) RY*( 5) C 6 s( 1.06%)p38.18( 40.33%)d55.49( 58.61%) -0.0000 -0.0044 -0.0450 0.0918 0.0092 -0.0036 0.0486 -0.4202 0.2488 0.0024 0.0392 0.3592 -0.1786 -0.0000 -0.0000 -0.0000 -0.0000 0.1507 -0.2319 0.0000 0.0000 0.0000 0.0000 0.3197 -0.6268 -0.1053 0.0587 153. (0.00040) RY*( 6) C 6 s( 0.00%)p 1.00( 1.65%)d59.50( 98.35%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0093 0.0640 -0.0897 0.0655 -0.0000 0.0000 0.6331 0.4829 -0.4080 -0.4277 -0.0000 0.0000 -0.0000 0.0000 154. (0.00014) RY*( 7) C 6 s( 16.92%)p 0.41( 6.87%)d 4.50( 76.21%) 0.0000 0.0188 0.4009 0.0903 0.0027 -0.0189 0.1197 -0.0167 0.0863 -0.0250 0.1576 -0.0788 0.1209 0.0000 0.0000 0.0000 0.0000 0.6909 -0.2517 -0.0000 -0.0000 -0.0000 -0.0000 -0.0624 0.1100 0.4148 -0.1825 155. (0.00012) RY*( 8) C 6 s( 42.59%)p 0.39( 16.58%)d 0.96( 40.82%) -0.0000 -0.0137 0.2471 0.5996 -0.0722 0.0036 0.0296 0.1281 -0.0231 0.0055 0.0938 0.2507 0.2763 -0.0000 -0.0000 0.0000 0.0000 -0.1807 -0.3837 0.0000 0.0000 -0.0000 -0.0000 0.0675 0.2526 -0.3944 0.0665 156. (0.00006) RY*( 9) C 6 s( 4.92%)p18.00( 88.67%)d 1.30( 6.40%) 157. (0.00006) RY*(10) C 6 s( 36.16%)p 0.98( 35.26%)d 0.79( 28.59%) 158. (0.00004) RY*(11) C 6 s( 9.59%)p 2.40( 22.99%)d 7.03( 67.42%) 159. (0.00002) RY*(12) C 6 s( 0.45%)p99.99( 53.88%)d99.99( 45.68%) 160. (0.00001) RY*(13) C 6 s( 4.34%)p 8.27( 35.92%)d13.76( 59.74%) 161. (0.00001) RY*(14) C 6 s( 26.79%)p 0.32( 8.56%)d 2.41( 64.65%) 162. (0.00000) RY*(15) C 6 s( 2.14%)p40.86( 87.55%)d 4.81( 10.31%) 163. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 4.68%)d20.38( 95.32%) 164. (0.00001) RY*(17) C 6 s( 0.00%)p 1.00( 10.05%)d 8.95( 89.95%) 165. (0.00001) RY*(18) C 6 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 166. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 99.51%)d 0.00( 0.49%) 167. (0.00000) RY*(20) C 6 s( 94.55%)p 0.05( 4.69%)d 0.01( 0.76%) 168. (0.00001) RY*(21) C 6 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 169. (0.00000) RY*(22) C 6 s( 1.24%)p 4.68( 5.79%)d75.06( 92.97%) 170. (0.00605) RY*( 1) C 7 s( 0.34%)p99.99( 91.37%)d24.08( 8.28%) -0.0000 0.0189 0.0532 -0.0081 -0.0138 -0.0254 0.9350 -0.0474 0.0250 0.0082 -0.1728 -0.0776 0.0047 0.0000 0.0000 0.0000 0.0000 0.0526 -0.1162 -0.0000 -0.0000 -0.0000 -0.0000 -0.0325 0.2520 -0.0408 0.0187 171. (0.00196) RY*( 2) C 7 s( 0.40%)p99.99( 96.20%)d 8.61( 3.40%) -0.0000 -0.0145 0.0484 -0.0374 0.0023 -0.0021 -0.1396 0.0087 -0.0058 -0.0319 -0.9509 0.0935 0.1685 -0.0000 -0.0000 -0.0000 -0.0000 0.0022 0.0734 0.0000 0.0000 0.0000 0.0000 0.1560 -0.0558 0.0332 -0.0101 172. (0.00121) RY*( 3) C 7 s( 0.00%)p 1.00( 76.01%)d 0.32( 23.99%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0012 0.8133 0.3139 0.0102 0.0000 -0.0000 0.4117 -0.1409 0.1332 0.1810 -0.0000 0.0000 -0.0000 -0.0000 173. (0.00090) RY*( 4) C 7 s( 49.98%)p 0.14( 7.07%)d 0.86( 42.95%) 0.0000 -0.0045 0.7048 0.0403 -0.0371 0.0094 0.1233 0.1171 -0.1576 -0.0033 0.1112 -0.0379 -0.0557 0.0000 0.0000 -0.0000 -0.0000 -0.2867 0.2545 0.0000 -0.0000 0.0000 0.0000 0.4472 -0.2789 -0.0467 0.0510 174. (0.00050) RY*( 5) C 7 s( 10.87%)p 4.03( 43.78%)d 4.17( 45.35%) -0.0000 0.0024 0.2832 -0.1687 -0.0042 0.0085 -0.1321 -0.0628 -0.0157 -0.0088 0.0231 -0.5538 0.3298 0.0000 0.0000 -0.0000 -0.0000 0.3070 -0.5826 0.0000 -0.0000 0.0000 0.0000 0.1069 -0.0524 0.0750 0.0050 175. (0.00050) RY*( 6) C 7 s( 0.00%)p 1.00( 37.94%)d 1.64( 62.06%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 -0.3689 0.4714 -0.1450 0.0000 -0.0000 -0.0072 0.0384 0.6815 0.3933 -0.0000 -0.0000 -0.0000 -0.0000 176. (0.00028) RY*( 7) C 7 s( 25.58%)p 0.48( 12.40%)d 2.42( 62.02%) 0.0000 -0.0081 0.5009 0.0698 0.0037 0.0168 -0.1675 0.2969 -0.0269 -0.0149 -0.0717 -0.0251 0.0282 0.0000 0.0000 -0.0000 -0.0000 -0.0884 0.0615 0.0000 -0.0000 0.0000 0.0000 -0.6098 0.4857 -0.0287 0.0023 177. (0.00013) RY*( 8) C 7 s( 21.49%)p 1.98( 42.47%)d 1.68( 36.04%) 0.0000 -0.0127 0.1292 0.4371 -0.0836 0.0126 0.0479 0.1728 0.2744 0.0124 0.0802 0.4123 0.3748 -0.0000 -0.0000 0.0000 0.0000 0.4197 -0.0835 -0.0000 0.0000 -0.0000 -0.0000 -0.0106 -0.2059 -0.3522 0.1035 178. (0.00008) RY*( 9) C 7 s( 4.07%)p 5.78( 23.57%)d17.76( 72.35%) 179. (0.00006) RY*(10) C 7 s( 23.29%)p 2.15( 50.15%)d 1.14( 26.56%) 180. (0.00005) RY*(11) C 7 s( 0.00%)p 1.00( 55.26%)d 0.81( 44.74%) 181. (0.00003) RY*(12) C 7 s( 39.07%)p 1.23( 47.89%)d 0.33( 13.05%) 182. (0.00004) RY*(13) C 7 s( 1.77%)p 8.93( 15.85%)d46.43( 82.38%) 183. (0.00002) RY*(14) C 7 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 184. (0.00003) RY*(15) C 7 s( 0.00%)p 1.00( 3.41%)d28.35( 96.59%) 185. (0.00001) RY*(16) C 7 s( 0.45%)p67.34( 30.52%)d99.99( 69.03%) 186. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 89.82%)d 0.11( 10.18%) 187. (0.00001) RY*(18) C 7 s( 8.77%)p 8.78( 76.99%)d 1.62( 14.24%) 188. (0.00000) RY*(19) C 7 s( 88.34%)p 0.10( 9.20%)d 0.03( 2.47%) 189. (0.00000) RY*(20) C 7 s( 23.93%)p 2.08( 49.79%)d 1.10( 26.28%) 190. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 191. (0.00000) RY*(22) C 7 s( 1.79%)p 1.59( 2.86%)d53.13( 95.35%) 192. (0.00056) RY*( 1) H 8 s( 99.52%)p 0.00( 0.48%) -0.0024 0.9976 -0.0027 -0.0635 0.0272 0.0000 193. (0.00021) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 194. (0.00018) RY*( 3) H 8 s( 93.91%)p 0.06( 6.09%) 0.0038 0.0150 0.9689 0.2313 0.0862 0.0000 195. (0.00006) RY*( 4) H 8 s( 1.72%)p56.99( 98.28%) 196. (0.00005) RY*( 5) H 8 s( 4.88%)p19.47( 95.12%) 197. (0.00051) RY*( 1) H 9 s( 99.14%)p 0.01( 0.86%) -0.0025 0.9957 -0.0064 -0.0361 -0.0856 0.0000 198. (0.00020) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 199. (0.00016) RY*( 3) H 9 s( 92.53%)p 0.08( 7.47%) 0.0047 0.0294 0.9615 0.2001 0.1862 0.0000 200. (0.00005) RY*( 4) H 9 s( 4.05%)p23.68( 95.95%) 201. (0.00005) RY*( 5) H 9 s( 4.32%)p22.12( 95.68%) 202. (0.00048) RY*( 1) H 10 s( 98.95%)p 0.01( 1.05%) 0.0026 0.9947 0.0093 -0.0387 0.0951 0.0000 203. (0.00021) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 204. (0.00016) RY*( 3) H 10 s( 92.81%)p 0.08( 7.19%) 0.0046 -0.0366 0.9627 -0.0881 0.2532 0.0000 205. (0.00004) RY*( 4) H 10 s( 7.42%)p12.47( 92.58%) 206. (0.00005) RY*( 5) H 10 s( 0.86%)p99.99( 99.14%) 207. (0.00052) RY*( 1) H 11 s( 99.21%)p 0.01( 0.79%) -0.0024 0.9960 -0.0057 0.0771 -0.0445 0.0000 208. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 209. (0.00016) RY*( 3) H 11 s( 91.39%)p 0.09( 8.61%) 0.0050 0.0267 0.9556 -0.2920 -0.0294 0.0000 210. (0.00005) RY*( 4) H 11 s( 0.61%)p99.99( 99.39%) 211. (0.00004) RY*( 5) H 11 s( 8.84%)p10.31( 91.16%) 212. (0.00063) RY*( 1) H 12 s( 99.15%)p 0.01( 0.85%) -0.0026 0.9957 0.0013 -0.0107 0.0914 -0.0000 213. (0.00023) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 214. (0.00017) RY*( 3) H 12 s( 87.44%)p 0.14( 12.56%) 0.0045 -0.0012 0.9351 -0.3519 -0.0414 0.0000 215. (0.00005) RY*( 4) H 12 s( 1.01%)p98.16( 98.99%) 216. (0.00005) RY*( 5) H 12 s( 12.44%)p 7.04( 87.56%) 217. (0.00275) RY*( 1) C 13 s( 0.03%)p99.99( 93.57%)d99.99( 6.41%) -0.0000 0.0010 0.0015 0.0163 -0.0013 0.0125 -0.6105 -0.0122 -0.0086 0.0101 -0.5213 -0.0152 0.0057 0.0089 -0.5386 -0.0144 -0.0119 0.0496 0.0372 -0.0984 -0.0293 -0.0506 -0.0388 0.0244 0.0099 -0.1932 -0.0870 218. (0.00228) RY*( 2) C 13 s( 2.55%)p35.85( 91.50%)d 2.33( 5.95%) 0.0000 0.0017 0.1597 0.0033 0.0033 0.0104 -0.7013 -0.0035 -0.0087 -0.0151 0.6176 0.0121 -0.0177 0.0031 0.2012 -0.0098 0.0153 0.0901 -0.0058 -0.0608 -0.0864 0.0366 0.0762 0.1582 0.0741 0.0487 0.0137 219. (0.00086) RY*( 3) C 13 s( 56.18%)p 0.72( 40.26%)d 0.06( 3.56%) 0.0000 0.0135 0.7493 0.0152 -0.0051 -0.0062 -0.0510 -0.0061 -0.0749 -0.0061 -0.4005 0.1028 -0.0340 0.0159 0.4514 -0.0880 0.1020 -0.0183 0.0198 -0.1223 0.0747 -0.1000 0.0241 -0.0159 -0.0206 0.0554 -0.0030 220. (0.00032) RY*( 4) C 13 s( 11.84%)p 3.18( 37.61%)d 4.27( 50.56%) 0.0000 0.0056 -0.1948 0.2835 0.0005 -0.0045 -0.1025 -0.1208 0.0696 -0.0072 -0.1737 -0.4227 -0.0632 0.0145 0.3260 0.1364 -0.0906 0.2435 -0.2088 0.2236 -0.2384 -0.4144 0.2303 -0.1589 0.0565 -0.1409 0.1508 221. (0.00018) RY*( 5) C 13 s( 2.02%)p 6.58( 13.26%)d42.01( 84.72%) 0.0000 -0.0010 -0.0536 0.1305 -0.0164 -0.0166 -0.1098 0.0522 0.1944 -0.0003 -0.0151 0.1134 -0.0348 0.0073 -0.0167 0.2142 0.1388 -0.3360 0.2925 0.1104 -0.1423 -0.1845 0.1253 -0.3954 0.1554 0.4877 -0.3849 222. (0.00016) RY*( 6) C 13 s( 10.50%)p 2.58( 27.09%)d 5.94( 62.40%) 0.0000 -0.0073 -0.0838 0.3124 -0.0196 -0.0077 0.0233 -0.2812 -0.1166 0.0004 0.0715 -0.1299 -0.1061 0.0165 -0.0060 0.3712 0.0800 0.0074 -0.0361 -0.6349 0.4388 -0.0452 -0.0815 -0.1000 0.0813 0.0368 0.0186 223. (0.00012) RY*( 7) C 13 s( 23.96%)p 2.41( 57.70%)d 0.77( 18.34%) 0.0000 -0.0156 0.4725 0.1181 -0.0466 0.0018 0.2064 -0.0991 -0.0931 0.0094 0.2945 -0.1454 -0.2253 -0.0096 -0.5059 0.0090 0.3178 0.0466 -0.0957 0.1824 -0.1077 -0.0881 0.1291 -0.2073 0.1529 -0.1705 0.0859 224. (0.00012) RY*( 8) C 13 s( 1.78%)p18.89( 33.56%)d36.38( 64.66%) 0.0000 -0.0043 0.0466 0.1247 0.0061 0.0075 0.0793 0.3670 -0.0696 -0.0203 -0.0400 -0.2655 -0.0603 0.0020 -0.1242 0.1962 0.2443 0.2712 -0.0617 0.0201 -0.0111 -0.1073 -0.0015 0.5193 -0.2891 0.4031 -0.2035 225. (0.00007) RY*( 9) C 13 s( 1.69%)p 9.28( 15.69%)d48.89( 82.62%) 226. (0.00005) RY*(10) C 13 s( 11.55%)p 3.74( 43.17%)d 3.92( 45.28%) 227. (0.00003) RY*(11) C 13 s( 1.41%)p46.29( 65.33%)d23.57( 33.26%) 228. (0.00001) RY*(12) C 13 s( 6.68%)p12.56( 83.91%)d 1.41( 9.41%) 229. (0.00000) RY*(13) C 13 s( 99.22%)p 0.00( 0.40%)d 0.00( 0.38%) 230. (0.00000) RY*(14) C 13 s( 0.08%)p10.26( 0.84%)d99.99( 99.07%) 231. (0.00001) RY*(15) C 13 s( 2.15%)p44.33( 95.36%)d 1.16( 2.49%) 232. (0.00000) RY*(16) C 13 s( 0.33%)p14.85( 4.96%)d99.99( 94.71%) 233. (0.00000) RY*(17) C 13 s( 10.41%)p 4.01( 41.71%)d 4.60( 47.88%) 234. (0.00000) RY*(18) C 13 s( 2.90%)p 2.03( 5.90%)d31.43( 91.20%) 235. (0.00000) RY*(19) C 13 s( 1.97%)p46.69( 92.21%)d 2.94( 5.81%) 236. (0.00001) RY*(20) C 13 s( 0.29%)p25.49( 7.35%)d99.99( 92.36%) 237. (0.00001) RY*(21) C 13 s( 52.24%)p 0.83( 43.53%)d 0.08( 4.23%) 238. (0.00000) RY*(22) C 13 s( 0.27%)p20.12( 5.42%)d99.99( 94.31%) 239. (0.00076) RY*( 1) H 14 s( 97.66%)p 0.02( 2.34%) -0.0028 0.9882 -0.0039 -0.0874 0.1145 0.0520 240. (0.00024) RY*( 2) H 14 s( 89.52%)p 0.12( 10.48%) -0.0018 0.0174 0.9460 0.0807 0.0806 -0.3030 241. (0.00011) RY*( 3) H 14 s( 1.19%)p83.04( 98.81%) 0.0038 -0.0128 0.1083 -0.8468 -0.5200 -0.0265 242. (0.00011) RY*( 4) H 14 s( 9.06%)p10.03( 90.94%) 0.0045 -0.0106 0.3008 0.1390 -0.2103 0.9197 243. (0.00002) RY*( 5) H 14 s( 2.60%)p37.53( 97.40%) 244. (0.00053) RY*( 1) H 15 s( 95.35%)p 0.05( 4.65%) -0.0033 0.9765 -0.0008 -0.1150 -0.1229 -0.1348 245. (0.00023) RY*( 2) H 15 s( 75.87%)p 0.32( 24.13%) -0.0022 0.0038 0.8710 0.0709 0.3394 -0.3479 246. (0.00012) RY*( 3) H 15 s( 1.69%)p58.16( 98.31%) 0.0023 -0.0256 0.1274 -0.8927 0.2323 0.3635 247. (0.00010) RY*( 4) H 15 s( 22.51%)p 3.44( 77.49%) 248. (0.00002) RY*( 5) H 15 s( 4.60%)p20.72( 95.40%) 249. (0.00063) RY*( 1) H 16 s( 96.57%)p 0.04( 3.43%) -0.0023 0.9827 -0.0053 0.1335 -0.0830 0.0979 250. (0.00020) RY*( 2) H 16 s( 92.92%)p 0.08( 7.08%) -0.0015 0.0338 0.9634 0.0420 0.1592 -0.2089 251. (0.00014) RY*( 3) H 16 s( 7.61%)p12.13( 92.39%) 0.0060 -0.0778 0.2647 -0.2959 -0.5903 0.6985 252. (0.00012) RY*( 4) H 16 s( 0.02%)p99.99( 99.98%) 0.0010 0.0017 0.0124 -0.0058 0.7672 0.6413 253. (0.00002) RY*( 5) H 16 s( 2.90%)p33.50( 97.10%) 254. (0.00275) RY*( 1) C 17 s( 0.03%)p99.99( 93.57%)d99.99( 6.41%) -0.0000 0.0010 0.0015 0.0163 -0.0013 0.0125 -0.6105 -0.0122 -0.0086 0.0101 -0.5213 -0.0152 0.0057 -0.0089 0.5386 0.0144 0.0119 0.0496 0.0372 0.0984 0.0293 0.0506 0.0388 0.0244 0.0099 -0.1932 -0.0870 255. (0.00228) RY*( 2) C 17 s( 2.55%)p35.85( 91.50%)d 2.33( 5.95%) 0.0000 0.0017 0.1597 0.0033 0.0033 0.0104 -0.7013 -0.0035 -0.0087 -0.0151 0.6176 0.0121 -0.0177 -0.0031 -0.2012 0.0098 -0.0153 0.0901 -0.0058 0.0608 0.0864 -0.0366 -0.0762 0.1582 0.0741 0.0487 0.0137 256. (0.00086) RY*( 3) C 17 s( 56.18%)p 0.72( 40.26%)d 0.06( 3.56%) 0.0000 0.0135 0.7493 0.0152 -0.0051 -0.0062 -0.0510 -0.0061 -0.0749 -0.0061 -0.4005 0.1028 -0.0340 -0.0159 -0.4514 0.0880 -0.1020 -0.0183 0.0198 0.1223 -0.0747 0.1000 -0.0241 -0.0159 -0.0206 0.0554 -0.0030 257. (0.00032) RY*( 4) C 17 s( 11.84%)p 3.18( 37.61%)d 4.27( 50.56%) 0.0000 0.0056 -0.1948 0.2835 0.0005 -0.0045 -0.1025 -0.1208 0.0696 -0.0072 -0.1737 -0.4227 -0.0632 -0.0145 -0.3260 -0.1364 0.0906 0.2435 -0.2088 -0.2236 0.2384 0.4144 -0.2303 -0.1589 0.0565 -0.1409 0.1508 258. (0.00018) RY*( 5) C 17 s( 2.02%)p 6.58( 13.26%)d42.01( 84.72%) 0.0000 -0.0010 -0.0536 0.1305 -0.0164 -0.0166 -0.1098 0.0522 0.1944 -0.0003 -0.0151 0.1134 -0.0348 -0.0073 0.0167 -0.2142 -0.1388 -0.3360 0.2925 -0.1104 0.1423 0.1845 -0.1253 -0.3954 0.1554 0.4877 -0.3849 259. (0.00016) RY*( 6) C 17 s( 10.50%)p 2.58( 27.09%)d 5.94( 62.40%) 0.0000 -0.0073 -0.0838 0.3124 -0.0196 -0.0077 0.0233 -0.2812 -0.1166 0.0004 0.0715 -0.1299 -0.1061 -0.0165 0.0060 -0.3712 -0.0800 0.0074 -0.0361 0.6349 -0.4388 0.0452 0.0815 -0.1000 0.0813 0.0368 0.0186 260. (0.00012) RY*( 7) C 17 s( 23.96%)p 2.41( 57.70%)d 0.77( 18.34%) 0.0000 -0.0156 0.4725 0.1181 -0.0466 0.0018 0.2064 -0.0991 -0.0931 0.0094 0.2945 -0.1454 -0.2253 0.0096 0.5059 -0.0090 -0.3178 0.0466 -0.0957 -0.1824 0.1077 0.0881 -0.1291 -0.2073 0.1529 -0.1705 0.0859 261. (0.00012) RY*( 8) C 17 s( 1.78%)p18.89( 33.56%)d36.38( 64.66%) 0.0000 -0.0043 0.0466 0.1247 0.0061 0.0075 0.0793 0.3670 -0.0696 -0.0203 -0.0400 -0.2655 -0.0603 -0.0020 0.1242 -0.1962 -0.2443 0.2712 -0.0617 -0.0201 0.0111 0.1073 0.0015 0.5193 -0.2891 0.4031 -0.2035 262. (0.00007) RY*( 9) C 17 s( 1.69%)p 9.28( 15.69%)d48.89( 82.62%) 263. (0.00005) RY*(10) C 17 s( 11.55%)p 3.74( 43.17%)d 3.92( 45.28%) 264. (0.00003) RY*(11) C 17 s( 1.41%)p46.29( 65.33%)d23.57( 33.26%) 265. (0.00001) RY*(12) C 17 s( 6.68%)p12.56( 83.91%)d 1.41( 9.41%) 266. (0.00000) RY*(13) C 17 s( 99.22%)p 0.00( 0.40%)d 0.00( 0.38%) 267. (0.00000) RY*(14) C 17 s( 0.08%)p10.26( 0.84%)d99.99( 99.07%) 268. (0.00001) RY*(15) C 17 s( 2.15%)p44.33( 95.36%)d 1.16( 2.49%) 269. (0.00000) RY*(16) C 17 s( 0.33%)p14.85( 4.96%)d99.99( 94.71%) 270. (0.00000) RY*(17) C 17 s( 10.41%)p 4.01( 41.71%)d 4.60( 47.88%) 271. (0.00000) RY*(18) C 17 s( 2.90%)p 2.03( 5.90%)d31.43( 91.20%) 272. (0.00000) RY*(19) C 17 s( 1.97%)p46.69( 92.21%)d 2.94( 5.81%) 273. (0.00001) RY*(20) C 17 s( 0.29%)p25.49( 7.35%)d99.99( 92.36%) 274. (0.00001) RY*(21) C 17 s( 52.24%)p 0.83( 43.53%)d 0.08( 4.23%) 275. (0.00000) RY*(22) C 17 s( 0.27%)p20.12( 5.42%)d99.99( 94.31%) 276. (0.00053) RY*( 1) H 18 s( 95.35%)p 0.05( 4.65%) -0.0033 0.9765 -0.0008 -0.1150 -0.1229 0.1348 277. (0.00023) RY*( 2) H 18 s( 75.87%)p 0.32( 24.13%) -0.0022 0.0038 0.8710 0.0709 0.3394 0.3479 278. (0.00012) RY*( 3) H 18 s( 1.69%)p58.16( 98.31%) 0.0023 -0.0256 0.1274 -0.8927 0.2323 -0.3635 279. (0.00010) RY*( 4) H 18 s( 22.51%)p 3.44( 77.49%) 280. (0.00002) RY*( 5) H 18 s( 4.60%)p20.72( 95.40%) 281. (0.00076) RY*( 1) H 19 s( 97.66%)p 0.02( 2.34%) -0.0028 0.9882 -0.0039 -0.0874 0.1145 -0.0520 282. (0.00024) RY*( 2) H 19 s( 89.52%)p 0.12( 10.48%) -0.0018 0.0174 0.9460 0.0807 0.0806 0.3030 283. (0.00011) RY*( 3) H 19 s( 1.19%)p83.04( 98.81%) 0.0038 -0.0128 0.1083 -0.8468 -0.5200 0.0265 284. (0.00011) RY*( 4) H 19 s( 9.06%)p10.03( 90.94%) 0.0045 -0.0106 0.3008 0.1390 -0.2103 -0.9197 285. (0.00002) RY*( 5) H 19 s( 2.60%)p37.53( 97.40%) 286. (0.00063) RY*( 1) H 20 s( 96.57%)p 0.04( 3.43%) -0.0023 0.9827 -0.0053 0.1335 -0.0830 -0.0979 287. (0.00020) RY*( 2) H 20 s( 92.92%)p 0.08( 7.08%) -0.0015 0.0338 0.9634 0.0420 0.1592 0.2089 288. (0.00014) RY*( 3) H 20 s( 7.61%)p12.13( 92.39%) 0.0060 -0.0778 0.2647 -0.2959 -0.5903 -0.6985 289. (0.00012) RY*( 4) H 20 s( 0.02%)p99.99( 99.98%) 0.0010 0.0017 0.0124 -0.0058 0.7672 -0.6413 290. (0.00002) RY*( 5) H 20 s( 2.90%)p33.50( 97.10%) 291. (0.00283) RY*( 1) C 21 s( 0.40%)p99.99( 94.53%)d12.81( 5.08%) 0.0000 -0.0039 0.0623 -0.0062 0.0050 0.0045 0.0810 -0.0096 0.0129 -0.0225 0.9683 0.0144 -0.0102 -0.0000 -0.0000 -0.0000 -0.0000 0.1623 0.0976 -0.0000 -0.0000 -0.0000 -0.0000 0.1008 -0.0178 0.0662 -0.0075 292. (0.00281) RY*( 2) C 21 s( 0.00%)p 1.00( 93.83%)d 0.07( 6.17%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0155 0.9684 -0.0022 0.0186 0.0000 -0.0000 0.2150 0.1107 0.0492 0.0276 -0.0000 -0.0000 0.0000 -0.0000 293. (0.00072) RY*( 3) C 21 s( 54.59%)p 0.73( 40.06%)d 0.10( 5.35%) 0.0000 0.0142 0.7383 0.0258 -0.0053 0.0204 0.5844 -0.1184 0.1429 0.0004 -0.1163 0.0706 0.0757 0.0000 0.0000 0.0000 0.0000 0.0534 0.0343 0.0000 0.0000 0.0000 0.0000 0.1381 -0.0211 -0.1412 0.1002 294. (0.00038) RY*( 4) C 21 s( 8.62%)p 3.88( 33.46%)d 6.72( 57.93%) 0.0000 0.0082 -0.1751 0.2351 0.0132 0.0128 0.4065 0.2395 -0.1109 -0.0096 -0.0316 -0.3133 -0.0148 0.0000 0.0000 0.0000 0.0000 -0.4294 0.3906 0.0000 0.0000 0.0000 0.0000 0.2307 -0.0622 0.3496 -0.2511 295. (0.00020) RY*( 5) C 21 s( 0.00%)p 1.00( 16.14%)d 5.19( 83.86%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0020 -0.0764 0.3468 0.1879 -0.0000 -0.0000 0.6291 -0.5223 -0.2910 0.2921 0.0000 -0.0000 -0.0000 -0.0000 296. (0.00017) RY*( 6) C 21 s( 18.37%)p 2.18( 39.99%)d 2.27( 41.64%) 0.0000 -0.0088 -0.0425 0.4256 -0.0268 0.0182 -0.0572 0.5759 0.1760 0.0139 0.0571 0.0314 -0.1710 0.0000 0.0000 0.0000 0.0000 -0.0922 0.0384 0.0000 0.0000 0.0000 0.0000 0.0729 -0.0177 -0.5835 0.2456 297. (0.00012) RY*( 7) C 21 s( 0.90%)p52.29( 47.21%)d57.46( 51.89%) -0.0000 0.0035 -0.0351 0.0758 0.0452 -0.0094 0.1655 0.0315 -0.4758 0.0090 0.0185 0.4393 0.1545 0.0000 0.0000 0.0000 0.0000 -0.0318 0.4248 0.0000 0.0000 0.0000 0.0000 -0.5253 0.2067 -0.0877 0.1048 298. (0.00012) RY*( 8) C 21 s( 29.49%)p 1.47( 43.48%)d 0.92( 27.02%) -0.0000 -0.0142 0.5342 0.0964 -0.0067 -0.0213 -0.5770 0.1983 0.2378 -0.0021 0.0037 0.0255 0.0699 -0.0000 -0.0000 -0.0000 -0.0000 -0.1637 0.3208 -0.0000 -0.0000 -0.0000 -0.0000 -0.1670 0.0067 0.3199 -0.1013 299. (0.00008) RY*( 9) C 21 s( 0.00%)p 1.00( 23.25%)d 3.30( 76.75%) 300. (0.00002) RY*(10) C 21 s( 6.09%)p 9.66( 58.85%)d 5.75( 35.06%) 301. (0.00001) RY*(11) C 21 s( 0.00%)p 1.00( 60.60%)d 0.65( 39.40%) 302. (0.00000) RY*(12) C 21 s( 0.00%)p 1.00( 94.02%)d 0.06( 5.98%) 303. (0.00001) RY*(13) C 21 s( 2.49%)p 2.49( 6.21%)d36.61( 91.30%) 304. (0.00001) RY*(14) C 21 s( 4.61%)p12.11( 55.89%)d 8.56( 39.49%) 305. (0.00000) RY*(15) C 21 s( 99.52%)p 0.00( 0.26%)d 0.00( 0.22%) 306. (0.00000) RY*(16) C 21 s( 0.00%)p 1.00( 5.08%)d18.70( 94.92%) 307. (0.00001) RY*(17) C 21 s( 5.80%)p 8.71( 50.46%)d 7.55( 43.75%) 308. (0.00000) RY*(18) C 21 s( 0.00%)p 1.00( 7.21%)d12.86( 92.79%) 309. (0.00001) RY*(19) C 21 s( 1.89%)p49.53( 93.82%)d 2.26( 4.29%) 310. (0.00001) RY*(20) C 21 s( 0.00%)p 1.00( 2.20%)d44.43( 97.80%) 311. (0.00000) RY*(21) C 21 s( 65.98%)p 0.49( 32.38%)d 0.02( 1.64%) 312. (0.00000) RY*(22) C 21 s( 1.31%)p 1.08( 1.41%)d74.40( 97.28%) 313. (0.00070) RY*( 1) H 22 s( 97.03%)p 0.03( 2.97%) -0.0023 0.9850 -0.0051 0.0589 -0.1125 0.1167 314. (0.00021) RY*( 2) H 22 s( 89.28%)p 0.12( 10.72%) -0.0014 0.0316 0.9443 -0.3123 -0.0274 -0.0946 315. (0.00013) RY*( 3) H 22 s( 7.72%)p11.96( 92.28%) 0.0051 -0.0734 0.2678 0.8800 -0.3535 -0.1535 316. (0.00011) RY*( 4) H 22 s( 3.38%)p28.58( 96.62%) 0.0011 0.0166 0.1831 0.3459 0.7961 0.4613 317. (0.00003) RY*( 5) H 22 s( 2.62%)p37.16( 97.38%) 318. (0.00070) RY*( 1) H 23 s( 97.03%)p 0.03( 2.97%) -0.0023 0.9850 -0.0051 0.0589 -0.1125 -0.1167 319. (0.00021) RY*( 2) H 23 s( 89.28%)p 0.12( 10.72%) -0.0014 0.0316 0.9443 -0.3123 -0.0274 0.0946 320. (0.00013) RY*( 3) H 23 s( 7.72%)p11.96( 92.28%) 0.0051 -0.0734 0.2678 0.8800 -0.3535 0.1535 321. (0.00011) RY*( 4) H 23 s( 3.38%)p28.58( 96.62%) 0.0011 0.0166 0.1831 0.3459 0.7961 -0.4613 322. (0.00003) RY*( 5) H 23 s( 2.62%)p37.16( 97.38%) 323. (0.00067) RY*( 1) H 24 s( 97.15%)p 0.03( 2.85%) -0.0028 0.9856 -0.0051 -0.0046 0.1687 0.0000 324. (0.00026) RY*( 2) H 24 s( 90.08%)p 0.11( 9.92%) -0.0012 0.0149 0.9490 -0.3077 -0.0669 0.0000 325. (0.00011) RY*( 3) H 24 s( 9.55%)p 9.47( 90.45%) 0.0040 0.0045 0.3089 0.9510 0.0090 0.0000 326. (0.00011) RY*( 4) H 24 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 327. (0.00002) RY*( 5) H 24 s( 3.24%)p29.89( 96.76%) 328. (0.03980) BD*( 1) C 1 - C 2 ( 49.92%) 0.7065* C 1 s( 25.90%)p 2.86( 74.00%)d 0.00( 0.10%) -0.0002 -0.5087 -0.0122 -0.0003 -0.0008 0.2749 0.0050 -0.0007 -0.0004 -0.8151 -0.0059 0.0016 0.0013 -0.0000 0.0000 0.0000 0.0000 0.0157 0.0033 0.0000 -0.0000 0.0000 -0.0000 0.0210 0.0059 0.0155 0.0044 ( 50.08%) -0.7077* C 2 s( 32.17%)p 2.11( 67.80%)d 0.00( 0.03%) -0.0001 -0.5671 0.0100 0.0015 0.0008 -0.2883 -0.0017 0.0007 0.0007 0.7708 0.0258 -0.0035 -0.0048 0.0000 0.0000 -0.0000 -0.0000 0.0048 0.0082 0.0000 -0.0000 -0.0000 0.0000 0.0077 0.0088 0.0093 0.0030 329. (0.02366) BD*( 1) C 1 - C 13 ( 48.36%) 0.6954* C 1 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) -0.0001 -0.4943 0.0031 0.0009 0.0002 0.2976 0.0067 -0.0012 0.0005 0.4085 -0.0038 0.0010 0.0004 -0.7068 0.0033 0.0031 -0.0011 -0.0058 0.0009 0.0122 0.0013 0.0160 0.0021 0.0009 -0.0009 -0.0124 -0.0009 ( 51.64%) -0.7186* C 13 s( 30.07%)p 2.32( 69.83%)d 0.00( 0.10%) -0.0005 -0.5484 -0.0036 -0.0001 -0.0011 -0.2720 0.0020 0.0039 -0.0004 -0.3985 -0.0011 0.0058 -0.0003 0.6821 -0.0045 -0.0107 0.0012 -0.0076 0.0000 0.0149 -0.0013 0.0210 -0.0016 0.0034 -0.0003 -0.0154 0.0007 330. (0.02366) BD*( 1) C 1 - C 17 ( 48.36%) 0.6954* C 1 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) -0.0001 -0.4943 0.0031 0.0009 0.0002 0.2976 0.0067 -0.0012 0.0005 0.4085 -0.0038 0.0010 0.0004 0.7068 -0.0033 -0.0031 0.0011 -0.0058 0.0009 -0.0122 -0.0013 -0.0160 -0.0021 0.0009 -0.0009 -0.0124 -0.0009 ( 51.64%) -0.7186* C 17 s( 30.07%)p 2.32( 69.83%)d 0.00( 0.10%) -0.0005 -0.5484 -0.0036 -0.0001 -0.0011 -0.2720 0.0020 0.0039 -0.0004 -0.3985 -0.0011 0.0058 -0.0003 -0.6821 0.0045 0.0107 -0.0012 -0.0076 0.0000 -0.0149 0.0013 -0.0210 0.0016 0.0034 -0.0003 -0.0154 0.0007 331. (0.02043) BD*( 1) C 1 - C 21 ( 48.51%) 0.6965* C 1 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.05%) -0.0001 -0.5024 0.0037 -0.0017 0.0003 -0.8640 -0.0030 0.0017 -0.0013 0.0218 -0.0046 0.0022 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0004 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0198 -0.0004 0.0114 0.0004 ( 51.49%) -0.7176* C 21 s( 30.34%)p 2.29( 69.56%)d 0.00( 0.10%) -0.0004 -0.5508 -0.0023 0.0001 -0.0011 0.8317 -0.0065 -0.0126 0.0014 -0.0600 -0.0058 0.0006 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0029 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0263 0.0010 0.0167 -0.0014 332. (0.02414) BD*( 1) C 2 - C 3 ( 49.56%) 0.7040* C 2 s( 33.44%)p 1.99( 66.48%)d 0.00( 0.08%) 0.0000 -0.5782 -0.0050 -0.0004 -0.0004 0.8058 -0.0098 -0.0032 0.0010 -0.1239 -0.0068 -0.0005 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0060 0.0045 0.0000 0.0000 -0.0000 0.0000 -0.0095 -0.0154 0.0213 0.0005 ( 50.44%) -0.7102* C 3 s( 36.17%)p 1.76( 63.72%)d 0.00( 0.11%) -0.0001 -0.6014 -0.0035 0.0001 -0.0012 -0.7810 0.0006 0.0103 -0.0010 0.1637 -0.0207 -0.0006 -0.0024 -0.0000 -0.0000 0.0000 0.0000 0.0008 0.0054 -0.0000 0.0000 -0.0000 -0.0000 -0.0162 -0.0097 0.0258 -0.0039 333. (0.02429) BD*( 1) C 2 - C 7 ( 49.50%) 0.7035* C 2 s( 34.31%)p 1.91( 65.61%)d 0.00( 0.07%) 0.0000 -0.5857 -0.0088 -0.0001 -0.0005 -0.5163 0.0164 0.0027 -0.0005 -0.6239 -0.0011 0.0014 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0089 -0.0158 0.0000 -0.0000 0.0000 0.0000 0.0048 0.0028 0.0196 0.0011 ( 50.50%) -0.7107* C 7 s( 36.18%)p 1.76( 63.71%)d 0.00( 0.11%) -0.0001 -0.6015 -0.0044 0.0004 -0.0014 0.4680 0.0147 -0.0079 0.0033 0.6461 -0.0173 -0.0077 -0.0013 0.0000 0.0000 -0.0000 -0.0000 -0.0164 -0.0102 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0048 0.0255 -0.0040 334. (0.33216) BD*( 2) C 2 - C 7 ( 50.97%) 0.7140* 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 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9998 0.0012 0.0063 0.0049 -0.0000 -0.0000 -0.0022 0.0050 0.0162 0.0089 0.0000 -0.0000 0.0000 0.0000 ( 49.03%) -0.7002* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0071 0.0096 0.0040 0.0000 -0.0000 -0.0166 -0.0026 -0.0068 -0.0017 -0.0000 -0.0000 0.0000 0.0000 335. (0.01571) BD*( 1) C 3 - C 4 ( 49.74%) 0.7052* C 3 s( 35.97%)p 1.78( 63.93%)d 0.00( 0.10%) -0.0000 -0.5995 -0.0170 -0.0005 -0.0003 0.3078 -0.0439 0.0021 -0.0004 -0.7366 0.0004 0.0080 -0.0009 -0.0000 -0.0000 0.0000 0.0000 0.0063 0.0088 0.0000 -0.0000 -0.0000 0.0000 0.0151 0.0072 0.0244 -0.0033 ( 50.26%) -0.7090* C 4 s( 36.03%)p 1.77( 63.86%)d 0.00( 0.11%) -0.0000 -0.6002 0.0101 0.0005 -0.0005 -0.2679 -0.0320 0.0093 -0.0026 0.7514 -0.0308 -0.0099 0.0013 -0.0000 -0.0000 0.0000 -0.0000 0.0161 0.0058 0.0000 0.0000 0.0000 -0.0000 0.0087 0.0091 0.0252 -0.0036 336. (0.32305) BD*( 2) C 3 - C 4 ( 49.69%) 0.7049* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.9997 -0.0102 -0.0175 -0.0019 0.0000 -0.0000 -0.0059 0.0029 -0.0126 -0.0076 -0.0000 0.0000 -0.0000 -0.0000 ( 50.31%) -0.7093* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.9996 -0.0156 -0.0152 -0.0020 -0.0000 0.0000 -0.0123 -0.0040 0.0089 0.0053 -0.0000 0.0000 0.0000 -0.0000 337. (0.01550) BD*( 1) C 3 - H 12 ( 39.89%) 0.6316* C 3 s( 27.71%)p 2.61( 72.25%)d 0.00( 0.05%) -0.0004 0.5261 -0.0170 -0.0006 -0.0014 -0.5421 -0.0017 -0.0027 0.0008 -0.6545 -0.0137 0.0022 0.0017 0.0000 0.0000 -0.0000 -0.0000 0.0132 0.0116 -0.0000 -0.0000 0.0000 -0.0000 -0.0059 -0.0001 -0.0106 -0.0023 ( 60.11%) -0.7753* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0007 0.0129 0.0148 0.0000 338. (0.01667) BD*( 1) C 4 - C 5 ( 49.93%) 0.7066* C 4 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) -0.0001 -0.5977 0.0119 0.0015 0.0003 -0.4719 -0.0198 0.0119 -0.0026 -0.6455 0.0413 0.0054 0.0006 -0.0000 -0.0000 0.0000 -0.0000 -0.0177 -0.0099 0.0000 0.0000 0.0000 -0.0000 -0.0014 0.0043 0.0251 -0.0038 ( 50.07%) -0.7076* C 5 s( 35.57%)p 1.81( 64.32%)d 0.00( 0.11%) -0.0000 -0.5963 0.0108 0.0007 -0.0003 0.5234 -0.0441 0.0034 -0.0004 0.6058 0.0096 0.0136 0.0016 0.0000 -0.0000 -0.0000 -0.0000 -0.0161 -0.0102 -0.0000 0.0000 -0.0000 -0.0000 0.0090 0.0002 0.0253 -0.0050 339. (0.01419) BD*( 1) C 4 - H 11 ( 39.77%) 0.6307* C 4 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) -0.0004 0.5298 0.0181 0.0018 -0.0002 -0.8385 -0.0162 -0.0013 0.0021 0.1234 0.0034 0.0009 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0020 -0.0043 -0.0000 -0.0000 -0.0000 0.0000 0.0159 0.0102 -0.0065 -0.0045 ( 60.23%) -0.7761* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 0.0205 -0.0026 -0.0000 340. (0.01647) BD*( 1) C 5 - C 6 ( 50.03%) 0.7073* C 5 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5979 -0.0116 -0.0010 0.0001 0.7934 -0.0265 0.0116 0.0009 -0.0974 -0.0368 -0.0078 -0.0014 -0.0000 0.0000 0.0000 0.0000 -0.0107 -0.0012 0.0000 -0.0000 0.0000 0.0000 0.0152 0.0101 -0.0255 0.0052 ( 49.97%) -0.7069* C 6 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5991 -0.0131 -0.0016 -0.0004 -0.7823 0.0139 0.0123 -0.0015 0.1598 -0.0437 0.0042 -0.0022 0.0000 -0.0000 -0.0000 -0.0000 -0.0007 -0.0052 -0.0000 0.0000 0.0000 -0.0000 0.0178 0.0095 -0.0252 0.0041 341. (0.32943) BD*( 2) C 5 - C 6 ( 49.59%) 0.7042* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.9995 -0.0202 0.0170 -0.0023 -0.0000 0.0000 -0.0103 -0.0062 0.0109 0.0020 0.0000 -0.0000 -0.0000 -0.0000 ( 50.41%) -0.7100* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.9995 -0.0183 -0.0178 -0.0009 0.0000 -0.0000 0.0128 0.0074 0.0064 0.0003 0.0000 -0.0000 0.0000 -0.0000 342. (0.01432) BD*( 1) C 5 - H 10 ( 39.72%) 0.6302* C 5 s( 28.53%)p 2.50( 71.42%)d 0.00( 0.04%) 0.0004 -0.5339 -0.0184 -0.0014 0.0004 0.3049 0.0053 -0.0004 -0.0008 -0.7880 -0.0141 0.0013 0.0021 0.0000 -0.0000 -0.0000 -0.0000 0.0113 0.0067 -0.0000 0.0000 -0.0000 -0.0000 0.0122 0.0074 0.0066 0.0044 ( 60.28%) -0.7764* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0009 -0.0074 0.0194 -0.0000 343. (0.01585) BD*( 1) C 6 - C 7 ( 50.32%) 0.7094* C 6 s( 35.84%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0000 0.5986 -0.0085 -0.0005 0.0008 0.3077 -0.0441 0.0003 -0.0006 -0.7373 0.0009 0.0137 -0.0024 0.0000 -0.0000 -0.0000 -0.0000 -0.0073 -0.0082 -0.0000 0.0000 0.0000 -0.0000 -0.0172 -0.0064 -0.0254 0.0040 ( 49.68%) -0.7048* C 7 s( 35.68%)p 1.80( 64.23%)d 0.00( 0.10%) 0.0000 0.5971 0.0161 -0.0003 -0.0001 -0.2711 -0.0318 0.0075 -0.0012 0.7528 -0.0311 -0.0056 -0.0005 -0.0000 -0.0000 0.0000 0.0000 -0.0143 -0.0061 -0.0000 0.0000 0.0000 -0.0000 -0.0085 -0.0086 -0.0242 0.0038 344. (0.01408) BD*( 1) C 6 - H 9 ( 39.80%) 0.6308* C 6 s( 28.11%)p 2.56( 71.85%)d 0.00( 0.04%) 0.0004 -0.5299 -0.0177 -0.0018 0.0004 -0.5387 -0.0098 -0.0002 0.0016 -0.6543 -0.0129 -0.0018 0.0013 -0.0000 0.0000 0.0000 0.0000 -0.0163 -0.0103 0.0000 -0.0000 -0.0000 0.0000 0.0011 0.0030 0.0065 0.0045 ( 60.20%) -0.7759* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 0.0132 0.0157 -0.0000 345. (0.01512) BD*( 1) C 7 - H 8 ( 39.61%) 0.6294* C 7 s( 27.99%)p 2.57( 71.96%)d 0.00( 0.05%) 0.0004 -0.5288 0.0167 -0.0005 0.0012 -0.8401 -0.0107 -0.0000 0.0018 0.1165 0.0067 -0.0034 -0.0017 0.0000 0.0000 -0.0000 -0.0000 0.0074 0.0007 0.0000 -0.0000 -0.0000 0.0000 -0.0134 -0.0110 0.0101 0.0026 ( 60.39%) -0.7771* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0007 0.0200 -0.0024 -0.0000 346. (0.00710) BD*( 1) C 13 - H 14 ( 40.12%) 0.6334* C 13 s( 23.04%)p 3.34( 76.86%)d 0.00( 0.10%) -0.0001 0.4800 -0.0015 -0.0004 -0.0003 0.2842 0.0104 0.0005 -0.0004 -0.8290 0.0009 -0.0037 0.0004 0.0144 -0.0171 0.0010 0.0002 -0.0187 -0.0002 -0.0035 0.0029 0.0029 -0.0012 -0.0203 -0.0018 -0.0150 -0.0020 ( 59.88%) -0.7738* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0006 -0.0042 0.0143 -0.0012 347. (0.00626) BD*( 1) C 13 - H 15 ( 39.82%) 0.6310* C 13 s( 23.33%)p 3.28( 76.57%)d 0.00( 0.10%) 0.0001 -0.4830 0.0010 0.0002 0.0003 -0.2852 -0.0111 -0.0000 0.0001 -0.3900 -0.0136 -0.0008 0.0004 -0.7293 0.0084 -0.0036 -0.0002 -0.0114 0.0019 -0.0151 -0.0013 -0.0212 -0.0017 0.0032 -0.0001 -0.0135 -0.0024 ( 60.18%) -0.7758* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0004 0.0040 0.0063 0.0124 348. (0.00641) BD*( 1) C 13 - H 16 ( 40.05%) 0.6329* C 13 s( 23.49%)p 3.25( 76.41%)d 0.00( 0.10%) -0.0001 0.4847 0.0007 -0.0001 -0.0003 -0.8732 -0.0033 -0.0034 0.0001 -0.0183 0.0088 -0.0008 -0.0003 0.0303 -0.0174 0.0018 0.0002 -0.0016 0.0015 0.0029 -0.0023 -0.0009 0.0011 0.0269 0.0022 -0.0151 -0.0020 ( 59.95%) -0.7743* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0004 0.0152 0.0004 -0.0019 349. (0.00626) BD*( 1) C 17 - H 18 ( 39.82%) 0.6310* C 17 s( 23.33%)p 3.28( 76.57%)d 0.00( 0.10%) -0.0001 0.4830 -0.0010 -0.0002 -0.0003 0.2852 0.0111 0.0000 -0.0001 0.3900 0.0136 0.0008 -0.0004 -0.7293 0.0084 -0.0036 -0.0002 0.0114 -0.0019 -0.0151 -0.0013 -0.0212 -0.0017 -0.0032 0.0001 0.0135 0.0024 ( 60.18%) -0.7758* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0004 -0.0040 -0.0063 0.0124 350. (0.00710) BD*( 1) C 17 - H 19 ( 40.12%) 0.6334* C 17 s( 23.04%)p 3.34( 76.86%)d 0.00( 0.10%) -0.0001 0.4800 -0.0015 -0.0004 -0.0003 0.2842 0.0104 0.0005 -0.0004 -0.8290 0.0009 -0.0037 0.0004 -0.0144 0.0171 -0.0010 -0.0002 -0.0187 -0.0002 0.0035 -0.0029 -0.0029 0.0012 -0.0203 -0.0018 -0.0150 -0.0020 ( 59.88%) -0.7738* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0006 -0.0042 0.0143 0.0012 351. (0.00641) BD*( 1) C 17 - H 20 ( 40.05%) 0.6329* C 17 s( 23.49%)p 3.25( 76.41%)d 0.00( 0.10%) -0.0001 0.4847 0.0007 -0.0001 -0.0003 -0.8732 -0.0033 -0.0034 0.0001 -0.0183 0.0088 -0.0008 -0.0003 -0.0303 0.0174 -0.0018 -0.0002 -0.0016 0.0015 -0.0029 0.0023 0.0009 -0.0011 0.0269 0.0022 -0.0151 -0.0020 ( 59.95%) -0.7743* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0004 0.0152 0.0004 0.0019 352. (0.00687) BD*( 1) C 21 - H 22 ( 39.87%) 0.6314* C 21 s( 23.30%)p 3.29( 76.60%)d 0.00( 0.10%) 0.0001 -0.4827 0.0007 -0.0001 0.0004 -0.3467 0.0173 -0.0025 -0.0001 -0.3821 -0.0084 -0.0013 0.0005 0.7066 0.0068 0.0024 0.0001 -0.0078 -0.0012 0.0140 0.0031 0.0212 0.0001 0.0027 -0.0000 -0.0169 -0.0007 ( 60.13%) -0.7754* H 22 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0004 0.0061 0.0058 -0.0119 353. (0.00687) BD*( 1) C 21 - H 23 ( 39.87%) 0.6314* C 21 s( 23.30%)p 3.29( 76.60%)d 0.00( 0.10%) 0.0001 -0.4827 0.0007 -0.0001 0.0004 -0.3467 0.0173 -0.0025 -0.0001 -0.3821 -0.0084 -0.0013 0.0005 -0.7066 -0.0068 -0.0024 -0.0001 -0.0078 -0.0012 -0.0140 -0.0031 -0.0212 -0.0001 0.0027 -0.0000 -0.0169 -0.0007 ( 60.13%) -0.7754* H 23 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0004 0.0061 0.0058 0.0119 354. (0.00654) BD*( 1) C 21 - H 24 ( 39.85%) 0.6313* C 21 s( 22.99%)p 3.34( 76.90%)d 0.00( 0.10%) -0.0001 0.4795 0.0002 -0.0008 -0.0002 0.2565 -0.0194 0.0028 0.0001 -0.8383 -0.0113 -0.0026 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0242 -0.0016 -0.0177 0.0009 ( 60.15%) -0.7756* H 24 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0007 -0.0046 0.0133 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - C 13 35.4 234.8 35.9 233.2 1.0 -- -- -- 3. BD ( 1) C 1 - C 17 144.6 234.8 144.1 233.2 1.0 -- -- -- 4. BD ( 1) C 1 - C 21 90.0 357.2 90.0 358.7 1.5 90.0 175.4 1.8 6. BD ( 1) C 2 - C 7 90.0 52.5 90.0 51.4 1.0 -- -- -- 7. BD ( 2) C 2 - C 7 90.0 52.5 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 111.3 90.0 110.0 1.3 90.0 292.4 1.0 9. BD ( 2) C 3 - C 4 90.0 111.3 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 51.6 -- -- -- 90.0 232.6 1.0 13. BD ( 1) C 5 - C 6 90.0 350.6 90.0 349.6 1.0 -- -- -- 14. BD ( 2) C 5 - C 6 90.0 350.6 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 291.1 90.0 290.0 1.1 90.0 112.5 1.5 21. BD ( 1) C 13 - H 16 88.0 181.2 89.0 180.7 1.2 -- -- -- 24. BD ( 1) C 17 - H 20 92.0 181.2 91.0 180.7 1.2 -- -- -- 25. BD ( 1) C 21 - H 22 144.1 47.7 144.4 49.7 1.2 -- -- -- 26. BD ( 1) C 21 - H 23 35.9 47.7 35.6 49.7 1.2 -- -- -- 334. BD*( 2) C 2 - C 7 90.0 52.5 0.0 0.0 90.0 0.0 0.0 90.0 336. BD*( 2) C 3 - C 4 90.0 111.3 0.0 0.0 90.0 0.0 0.0 90.0 341. BD*( 2) C 5 - C 6 90.0 350.6 0.0 0.0 90.0 0.0 0.0 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 / 82. RY*( 1) C 3 1.45 1.93 0.047 1. BD ( 1) C 1 - C 2 /170. RY*( 1) C 7 1.43 1.92 0.047 1. BD ( 1) C 1 - C 2 /218. RY*( 2) C 13 0.65 1.38 0.027 1. BD ( 1) C 1 - C 2 /255. RY*( 2) C 17 0.65 1.38 0.027 1. BD ( 1) C 1 - C 2 /291. RY*( 1) C 21 0.85 1.39 0.031 1. BD ( 1) C 1 - C 2 /329. BD*( 1) C 1 - C 13 0.83 0.96 0.025 1. BD ( 1) C 1 - C 2 /330. BD*( 1) C 1 - C 17 0.83 0.96 0.025 1. BD ( 1) C 1 - C 2 /331. BD*( 1) C 1 - C 21 0.81 0.97 0.025 1. BD ( 1) C 1 - C 2 /332. BD*( 1) C 2 - C 3 2.04 1.17 0.044 1. BD ( 1) C 1 - C 2 /333. BD*( 1) C 2 - C 7 2.25 1.17 0.046 1. BD ( 1) C 1 - C 2 /335. BD*( 1) C 3 - C 4 2.33 1.18 0.047 1. BD ( 1) C 1 - C 2 /343. BD*( 1) C 6 - C 7 2.18 1.18 0.045 1. BD ( 1) C 1 - C 2 /346. BD*( 1) C 13 - H 14 1.55 1.01 0.035 1. BD ( 1) C 1 - C 2 /350. BD*( 1) C 17 - H 19 1.55 1.01 0.035 1. BD ( 1) C 1 - C 2 /354. BD*( 1) C 21 - H 24 1.30 1.01 0.033 2. BD ( 1) C 1 - C 13 / 62. RY*( 3) C 2 1.12 1.33 0.035 2. BD ( 1) C 1 - C 13 /254. RY*( 1) C 17 1.07 1.32 0.034 2. BD ( 1) C 1 - C 13 /292. RY*( 2) C 21 0.86 1.31 0.030 2. BD ( 1) C 1 - C 13 /328. BD*( 1) C 1 - C 2 1.16 0.99 0.030 2. BD ( 1) C 1 - C 13 /330. BD*( 1) C 1 - C 17 0.74 0.95 0.024 2. BD ( 1) C 1 - C 13 /331. BD*( 1) C 1 - C 21 0.80 0.96 0.025 2. BD ( 1) C 1 - C 13 /333. BD*( 1) C 2 - C 7 1.77 1.16 0.041 2. BD ( 1) C 1 - C 13 /334. BD*( 2) C 2 - C 7 2.08 0.63 0.035 2. BD ( 1) C 1 - C 13 /349. BD*( 1) C 17 - H 18 1.87 1.00 0.039 2. BD ( 1) C 1 - C 13 /352. BD*( 1) C 21 - H 22 2.08 1.00 0.041 3. BD ( 1) C 1 - C 17 / 62. RY*( 3) C 2 1.12 1.33 0.035 3. BD ( 1) C 1 - C 17 /217. RY*( 1) C 13 1.07 1.32 0.034 3. BD ( 1) C 1 - C 17 /292. RY*( 2) C 21 0.86 1.31 0.030 3. BD ( 1) C 1 - C 17 /328. BD*( 1) C 1 - C 2 1.16 0.99 0.030 3. BD ( 1) C 1 - C 17 /329. BD*( 1) C 1 - C 13 0.74 0.95 0.024 3. BD ( 1) C 1 - C 17 /331. BD*( 1) C 1 - C 21 0.80 0.96 0.025 3. BD ( 1) C 1 - C 17 /333. BD*( 1) C 2 - C 7 1.77 1.16 0.041 3. BD ( 1) C 1 - C 17 /334. BD*( 2) C 2 - C 7 2.08 0.63 0.035 3. BD ( 1) C 1 - C 17 /347. BD*( 1) C 13 - H 15 1.87 1.00 0.039 3. BD ( 1) C 1 - C 17 /353. BD*( 1) C 21 - H 23 2.08 1.00 0.041 4. BD ( 1) C 1 - C 21 / 61. RY*( 2) C 2 1.31 1.79 0.043 4. BD ( 1) C 1 - C 21 /217. RY*( 1) C 13 0.55 1.33 0.024 4. BD ( 1) C 1 - C 21 /218. RY*( 2) C 13 0.62 1.38 0.026 4. BD ( 1) C 1 - C 21 /254. RY*( 1) C 17 0.55 1.33 0.024 4. BD ( 1) C 1 - C 21 /255. RY*( 2) C 17 0.62 1.38 0.026 4. BD ( 1) C 1 - C 21 /328. BD*( 1) C 1 - C 2 1.19 1.00 0.031 4. BD ( 1) C 1 - C 21 /329. BD*( 1) C 1 - C 13 0.85 0.96 0.025 4. BD ( 1) C 1 - C 21 /330. BD*( 1) C 1 - C 17 0.85 0.96 0.025 4. BD ( 1) C 1 - C 21 /332. BD*( 1) C 2 - C 3 3.10 1.16 0.054 4. BD ( 1) C 1 - C 21 /348. BD*( 1) C 13 - H 16 1.88 1.01 0.039 4. BD ( 1) C 1 - C 21 /351. BD*( 1) C 17 - H 20 1.88 1.01 0.039 5. BD ( 1) C 2 - C 3 / 38. RY*( 1) C 1 2.13 1.67 0.054 5. BD ( 1) C 2 - C 3 /104. RY*( 1) C 4 1.49 1.94 0.048 5. BD ( 1) C 2 - C 3 /105. RY*( 2) C 4 1.53 2.00 0.050 5. BD ( 1) C 2 - C 3 /170. RY*( 1) C 7 1.00 2.01 0.040 5. BD ( 1) C 2 - C 3 /328. BD*( 1) C 1 - C 2 2.11 1.09 0.043 5. BD ( 1) C 2 - C 3 /331. BD*( 1) C 1 - C 21 1.68 1.06 0.038 5. BD ( 1) C 2 - C 3 /333. BD*( 1) C 2 - C 7 3.24 1.26 0.057 5. BD ( 1) C 2 - C 3 /335. BD*( 1) C 3 - C 4 3.38 1.27 0.059 5. BD ( 1) C 2 - C 3 /337. BD*( 1) C 3 - H 12 1.15 1.12 0.032 5. BD ( 1) C 2 - C 3 /339. BD*( 1) C 4 - H 11 2.21 1.12 0.045 5. BD ( 1) C 2 - C 3 /345. BD*( 1) C 7 - H 8 2.99 1.13 0.052 6. BD ( 1) C 2 - C 7 / 38. RY*( 1) C 1 1.32 1.67 0.042 6. BD ( 1) C 2 - C 7 / 82. RY*( 1) C 3 0.97 2.02 0.040 6. BD ( 1) C 2 - C 7 /148. RY*( 1) C 6 1.42 1.94 0.047 6. BD ( 1) C 2 - C 7 /149. RY*( 2) C 6 1.39 2.03 0.048 6. BD ( 1) C 2 - C 7 /328. BD*( 1) C 1 - C 2 2.36 1.09 0.046 6. BD ( 1) C 2 - C 7 /329. BD*( 1) C 1 - C 13 0.62 1.05 0.023 6. BD ( 1) C 2 - C 7 /330. BD*( 1) C 1 - C 17 0.62 1.05 0.023 6. BD ( 1) C 2 - C 7 /332. BD*( 1) C 2 - C 3 3.38 1.26 0.058 6. BD ( 1) C 2 - C 7 /337. BD*( 1) C 3 - H 12 2.82 1.13 0.051 6. BD ( 1) C 2 - C 7 /343. BD*( 1) C 6 - C 7 3.42 1.27 0.059 6. BD ( 1) C 2 - C 7 /344. BD*( 1) C 6 - H 9 2.09 1.13 0.043 6. BD ( 1) C 2 - C 7 /345. BD*( 1) C 7 - H 8 1.32 1.13 0.035 7. BD ( 2) C 2 - C 7 / 84. RY*( 3) C 3 1.60 0.93 0.038 7. BD ( 2) C 2 - C 7 /150. RY*( 3) C 6 1.56 0.66 0.032 7. BD ( 2) C 2 - C 7 /329. BD*( 1) C 1 - C 13 2.38 0.61 0.037 7. BD ( 2) C 2 - C 7 /330. BD*( 1) C 1 - C 17 2.38 0.61 0.037 7. BD ( 2) C 2 - C 7 /336. BD*( 2) C 3 - C 4 19.32 0.28 0.066 7. BD ( 2) C 2 - C 7 /341. BD*( 2) C 5 - C 6 21.35 0.28 0.069 8. BD ( 1) C 3 - C 4 / 60. RY*( 1) C 2 1.65 1.99 0.051 8. BD ( 1) C 3 - C 4 / 61. RY*( 2) C 2 1.01 1.89 0.039 8. BD ( 1) C 3 - C 4 /126. RY*( 1) C 5 1.13 1.99 0.043 8. BD ( 1) C 3 - C 4 /127. RY*( 2) C 5 1.31 2.04 0.046 8. BD ( 1) C 3 - C 4 /328. BD*( 1) C 1 - C 2 3.47 1.10 0.055 8. BD ( 1) C 3 - C 4 /332. BD*( 1) C 2 - C 3 3.79 1.26 0.062 8. BD ( 1) C 3 - C 4 /337. BD*( 1) C 3 - H 12 1.06 1.13 0.031 8. BD ( 1) C 3 - C 4 /338. BD*( 1) C 4 - C 5 2.84 1.27 0.054 8. BD ( 1) C 3 - C 4 /339. BD*( 1) C 4 - H 11 0.99 1.13 0.030 8. BD ( 1) C 3 - C 4 /342. BD*( 1) C 5 - H 10 2.50 1.13 0.048 9. BD ( 2) C 3 - C 4 / 62. RY*( 3) C 2 0.63 0.99 0.024 9. BD ( 2) C 3 - C 4 /128. RY*( 3) C 5 1.28 0.66 0.028 9. BD ( 2) C 3 - C 4 /334. BD*( 2) C 2 - C 7 20.59 0.29 0.069 9. BD ( 2) C 3 - C 4 /341. BD*( 2) C 5 - C 6 19.56 0.28 0.067 10. BD ( 1) C 3 - H 12 / 60. RY*( 1) C 2 1.97 1.81 0.053 10. BD ( 1) C 3 - H 12 / 64. RY*( 5) C 2 0.70 3.60 0.045 10. BD ( 1) C 3 - H 12 /104. RY*( 1) C 4 1.27 1.76 0.042 10. BD ( 1) C 3 - H 12 /332. BD*( 1) C 2 - C 3 0.85 1.08 0.027 10. BD ( 1) C 3 - H 12 /333. BD*( 1) C 2 - C 7 4.68 1.08 0.064 10. BD ( 1) C 3 - H 12 /335. BD*( 1) C 3 - C 4 0.65 1.09 0.024 10. BD ( 1) C 3 - H 12 /338. BD*( 1) C 4 - C 5 3.85 1.09 0.058 10. BD ( 1) C 3 - H 12 /339. BD*( 1) C 4 - H 11 0.53 0.95 0.020 11. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 3 1.15 2.02 0.043 11. BD ( 1) C 4 - C 5 / 83. RY*( 2) C 3 1.66 1.91 0.051 11. BD ( 1) C 4 - C 5 /148. RY*( 1) C 6 1.26 1.94 0.044 11. BD ( 1) C 4 - C 5 /149. RY*( 2) C 6 1.30 2.03 0.046 11. BD ( 1) C 4 - C 5 /335. BD*( 1) C 3 - C 4 2.91 1.27 0.054 11. BD ( 1) C 4 - C 5 /337. BD*( 1) C 3 - H 12 2.58 1.13 0.048 11. BD ( 1) C 4 - C 5 /339. BD*( 1) C 4 - H 11 0.97 1.13 0.030 11. BD ( 1) C 4 - C 5 /340. BD*( 1) C 5 - C 6 2.80 1.27 0.053 11. BD ( 1) C 4 - C 5 /342. BD*( 1) C 5 - H 10 0.98 1.13 0.030 11. BD ( 1) C 4 - C 5 /344. BD*( 1) C 6 - H 9 2.64 1.13 0.049 12. BD ( 1) C 4 - H 11 / 82. RY*( 1) C 3 1.58 1.84 0.048 12. BD ( 1) C 4 - H 11 / 86. RY*( 5) C 3 0.74 2.48 0.039 12. BD ( 1) C 4 - H 11 /126. RY*( 1) C 5 1.42 1.81 0.045 12. BD ( 1) C 4 - H 11 /332. BD*( 1) C 2 - C 3 4.29 1.08 0.061 12. BD ( 1) C 4 - H 11 /335. BD*( 1) C 3 - C 4 0.63 1.09 0.023 12. BD ( 1) C 4 - H 11 /337. BD*( 1) C 3 - H 12 0.53 0.95 0.020 12. BD ( 1) C 4 - H 11 /338. BD*( 1) C 4 - C 5 0.55 1.09 0.022 12. BD ( 1) C 4 - H 11 /340. BD*( 1) C 5 - C 6 3.66 1.09 0.056 13. BD ( 1) C 5 - C 6 /104. RY*( 1) C 4 1.25 1.95 0.044 13. BD ( 1) C 5 - C 6 /105. RY*( 2) C 4 1.27 2.01 0.045 13. BD ( 1) C 5 - C 6 /170. RY*( 1) C 7 1.21 2.02 0.044 13. BD ( 1) C 5 - C 6 /171. RY*( 2) C 7 1.46 2.08 0.049 13. BD ( 1) C 5 - C 6 /338. BD*( 1) C 4 - C 5 2.80 1.27 0.053 13. BD ( 1) C 5 - C 6 /339. BD*( 1) C 4 - H 11 2.59 1.13 0.048 13. BD ( 1) C 5 - C 6 /342. BD*( 1) C 5 - H 10 1.03 1.13 0.031 13. BD ( 1) C 5 - C 6 /343. BD*( 1) C 6 - C 7 2.82 1.27 0.054 13. BD ( 1) C 5 - C 6 /344. BD*( 1) C 6 - H 9 1.00 1.13 0.030 13. BD ( 1) C 5 - C 6 /345. BD*( 1) C 7 - H 8 2.45 1.14 0.047 14. BD ( 2) C 5 - C 6 /106. RY*( 3) C 4 0.80 0.71 0.023 14. BD ( 2) C 5 - C 6 /175. RY*( 6) C 7 0.77 2.10 0.039 14. BD ( 2) C 5 - C 6 /334. BD*( 2) C 2 - C 7 18.92 0.29 0.066 14. BD ( 2) C 5 - C 6 /336. BD*( 2) C 3 - C 4 20.56 0.28 0.068 15. BD ( 1) C 5 - H 10 /104. RY*( 1) C 4 1.51 1.76 0.046 15. BD ( 1) C 5 - H 10 /148. RY*( 1) C 6 1.49 1.76 0.046 15. BD ( 1) C 5 - H 10 /335. BD*( 1) C 3 - C 4 3.81 1.09 0.058 15. BD ( 1) C 5 - H 10 /338. BD*( 1) C 4 - C 5 0.60 1.09 0.023 15. BD ( 1) C 5 - H 10 /340. BD*( 1) C 5 - C 6 0.65 1.09 0.024 15. BD ( 1) C 5 - H 10 /343. BD*( 1) C 6 - C 7 3.85 1.09 0.058 16. BD ( 1) C 6 - C 7 / 60. RY*( 1) C 2 1.24 1.99 0.044 16. BD ( 1) C 6 - C 7 / 61. RY*( 2) C 2 1.25 1.89 0.044 16. BD ( 1) C 6 - C 7 /126. RY*( 1) C 5 1.11 1.98 0.042 16. BD ( 1) C 6 - C 7 /127. RY*( 2) C 5 1.38 2.03 0.047 16. BD ( 1) C 6 - C 7 /328. BD*( 1) C 1 - C 2 3.79 1.10 0.058 16. BD ( 1) C 6 - C 7 /333. BD*( 1) C 2 - C 7 3.85 1.26 0.062 16. BD ( 1) C 6 - C 7 /340. BD*( 1) C 5 - C 6 2.83 1.27 0.054 16. BD ( 1) C 6 - C 7 /342. BD*( 1) C 5 - H 10 2.55 1.13 0.048 16. BD ( 1) C 6 - C 7 /344. BD*( 1) C 6 - H 9 0.94 1.13 0.029 16. BD ( 1) C 6 - C 7 /345. BD*( 1) C 7 - H 8 1.03 1.14 0.031 17. BD ( 1) C 6 - H 9 /126. RY*( 1) C 5 1.48 1.81 0.046 17. BD ( 1) C 6 - H 9 /170. RY*( 1) C 7 1.60 1.83 0.049 17. BD ( 1) C 6 - H 9 /174. RY*( 5) C 7 0.59 2.24 0.033 17. BD ( 1) C 6 - H 9 /333. BD*( 1) C 2 - C 7 4.20 1.08 0.060 17. BD ( 1) C 6 - H 9 /338. BD*( 1) C 4 - C 5 3.75 1.09 0.057 17. BD ( 1) C 6 - H 9 /340. BD*( 1) C 5 - C 6 0.59 1.09 0.023 17. BD ( 1) C 6 - H 9 /343. BD*( 1) C 6 - C 7 0.57 1.09 0.022 17. BD ( 1) C 6 - H 9 /345. BD*( 1) C 7 - H 8 0.52 0.96 0.020 18. BD ( 1) C 7 - H 8 / 60. RY*( 1) C 2 2.14 1.81 0.056 18. BD ( 1) C 7 - H 8 / 64. RY*( 5) C 2 0.66 3.60 0.044 18. BD ( 1) C 7 - H 8 /148. RY*( 1) C 6 1.28 1.76 0.043 18. BD ( 1) C 7 - H 8 /332. BD*( 1) C 2 - C 3 4.68 1.08 0.063 18. BD ( 1) C 7 - H 8 /333. BD*( 1) C 2 - C 7 0.96 1.08 0.029 18. BD ( 1) C 7 - H 8 /340. BD*( 1) C 5 - C 6 3.80 1.09 0.058 18. BD ( 1) C 7 - H 8 /343. BD*( 1) C 6 - C 7 0.60 1.09 0.023 18. BD ( 1) C 7 - H 8 /344. BD*( 1) C 6 - H 9 0.54 0.95 0.020 19. BD ( 1) C 13 - H 14 /328. BD*( 1) C 1 - C 2 3.29 0.90 0.049 20. BD ( 1) C 13 - H 15 / 38. RY*( 1) C 1 0.81 1.48 0.031 20. BD ( 1) C 13 - H 15 /330. BD*( 1) C 1 - C 17 3.38 0.86 0.048 21. BD ( 1) C 13 - H 16 / 39. RY*( 2) C 1 0.77 1.50 0.030 21. BD ( 1) C 13 - H 16 /331. BD*( 1) C 1 - C 21 3.18 0.87 0.047 22. BD ( 1) C 17 - H 18 / 38. RY*( 1) C 1 0.81 1.48 0.031 22. BD ( 1) C 17 - H 18 /329. BD*( 1) C 1 - C 13 3.38 0.86 0.048 23. BD ( 1) C 17 - H 19 /328. BD*( 1) C 1 - C 2 3.29 0.90 0.049 24. BD ( 1) C 17 - H 20 / 39. RY*( 2) C 1 0.77 1.50 0.030 24. BD ( 1) C 17 - H 20 /331. BD*( 1) C 1 - C 21 3.18 0.87 0.047 25. BD ( 1) C 21 - H 22 / 39. RY*( 2) C 1 0.51 1.50 0.025 25. BD ( 1) C 21 - H 22 /329. BD*( 1) C 1 - C 13 3.23 0.86 0.047 26. BD ( 1) C 21 - H 23 / 39. RY*( 2) C 1 0.51 1.50 0.025 26. BD ( 1) C 21 - H 23 /330. BD*( 1) C 1 - C 17 3.23 0.86 0.047 27. BD ( 1) C 21 - H 24 / 38. RY*( 1) C 1 0.64 1.48 0.027 27. BD ( 1) C 21 - H 24 /328. BD*( 1) C 1 - C 2 3.84 0.90 0.053 28. CR ( 1) C 1 / 60. RY*( 1) C 2 1.00 11.35 0.095 28. CR ( 1) C 1 /219. RY*( 3) C 13 0.54 11.06 0.069 28. CR ( 1) C 1 /256. RY*( 3) C 17 0.54 11.06 0.069 28. CR ( 1) C 1 /293. RY*( 3) C 21 0.59 11.14 0.073 28. CR ( 1) C 1 /332. BD*( 1) C 2 - C 3 0.55 10.62 0.068 28. CR ( 1) C 1 /333. BD*( 1) C 2 - C 7 0.66 10.63 0.075 29. CR ( 1) C 2 / 40. RY*( 3) C 1 0.95 11.01 0.091 29. CR ( 1) C 2 / 83. RY*( 2) C 3 1.13 11.25 0.101 29. CR ( 1) C 2 /171. RY*( 2) C 7 1.15 11.41 0.102 29. CR ( 1) C 2 /335. BD*( 1) C 3 - C 4 0.70 10.61 0.077 29. CR ( 1) C 2 /343. BD*( 1) C 6 - C 7 0.72 10.61 0.078 30. CR ( 1) C 3 / 61. RY*( 2) C 2 1.96 11.22 0.132 30. CR ( 1) C 3 /105. RY*( 2) C 4 1.66 11.33 0.122 30. CR ( 1) C 3 /328. BD*( 1) C 1 - C 2 0.78 10.43 0.081 30. CR ( 1) C 3 /333. BD*( 1) C 2 - C 7 0.80 10.59 0.083 30. CR ( 1) C 3 /338. BD*( 1) C 4 - C 5 0.75 10.60 0.080 31. CR ( 1) C 4 / 83. RY*( 2) C 3 1.45 11.25 0.114 31. CR ( 1) C 4 /127. RY*( 2) C 5 1.45 11.37 0.115 31. CR ( 1) C 4 /332. BD*( 1) C 2 - C 3 0.90 10.59 0.088 31. CR ( 1) C 4 /340. BD*( 1) C 5 - C 6 0.68 10.61 0.076 32. CR ( 1) C 5 /105. RY*( 2) C 4 1.38 11.34 0.112 32. CR ( 1) C 5 /149. RY*( 2) C 6 1.45 11.36 0.115 32. CR ( 1) C 5 /335. BD*( 1) C 3 - C 4 0.75 10.61 0.080 32. CR ( 1) C 5 /343. BD*( 1) C 6 - C 7 0.75 10.60 0.080 33. CR ( 1) C 6 /127. RY*( 2) C 5 1.54 11.37 0.118 33. CR ( 1) C 6 /171. RY*( 2) C 7 1.48 11.41 0.116 33. CR ( 1) C 6 /333. BD*( 1) C 2 - C 7 0.88 10.60 0.087 33. CR ( 1) C 6 /338. BD*( 1) C 4 - C 5 0.69 10.60 0.077 34. CR ( 1) C 7 / 60. RY*( 1) C 2 0.78 11.32 0.084 34. CR ( 1) C 7 / 61. RY*( 2) C 2 1.49 11.22 0.116 34. CR ( 1) C 7 /149. RY*( 2) C 6 1.57 11.36 0.119 34. CR ( 1) C 7 /328. BD*( 1) C 1 - C 2 0.89 10.43 0.087 34. CR ( 1) C 7 /332. BD*( 1) C 2 - C 3 0.82 10.59 0.084 34. CR ( 1) C 7 /340. BD*( 1) C 5 - C 6 0.74 10.60 0.080 35. CR ( 1) C 13 / 39. RY*( 2) C 1 1.01 11.01 0.094 36. CR ( 1) C 17 / 39. RY*( 2) C 1 1.01 11.01 0.094 37. CR ( 1) C 21 / 38. RY*( 1) C 1 1.33 11.00 0.108 334. BD*( 2) C 2 - C 7 / 62. RY*( 3) C 2 0.62 0.70 0.045 334. BD*( 2) C 2 - C 7 / 84. RY*( 3) C 3 0.52 0.64 0.040 334. BD*( 2) C 2 - C 7 /150. RY*( 3) C 6 0.52 0.38 0.030 334. BD*( 2) C 2 - C 7 /172. RY*( 3) C 7 2.19 0.60 0.079 334. BD*( 2) C 2 - C 7 /329. BD*( 1) C 1 - C 13 1.13 0.32 0.040 334. BD*( 2) C 2 - C 7 /330. BD*( 1) C 1 - C 17 1.13 0.32 0.040 336. BD*( 2) C 3 - C 4 / 87. RY*( 6) C 3 0.77 2.01 0.087 336. BD*( 2) C 3 - C 4 /106. RY*( 3) C 4 2.49 0.42 0.072 336. BD*( 2) C 3 - C 4 /115. RY*( 12) C 4 0.75 0.52 0.044 341. BD*( 2) C 5 - C 6 /128. RY*( 3) C 5 2.57 0.37 0.068 341. BD*( 2) C 5 - C 6 /145. RY*( 20) C 5 0.76 0.40 0.038 341. BD*( 2) C 5 - C 6 /150. RY*( 3) C 6 1.99 0.39 0.061 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H14) 1. BD ( 1) C 1 - C 2 1.96512 -0.59776 335(v),333(g),343(v),332(g) 346(v),350(v),82(v),170(v) 354(v),291(v),329(g),330(g) 331(g),218(v),255(v) 2. BD ( 1) C 1 - C 13 1.96961 -0.58659 334(v),352(v),349(v),333(v) 328(g),62(v),254(v),292(v) 331(g),330(g) 3. BD ( 1) C 1 - C 17 1.96961 -0.58659 334(v),353(v),347(v),333(v) 328(g),62(v),217(v),292(v) 331(g),329(g) 4. BD ( 1) C 1 - C 21 1.97672 -0.59352 332(v),348(v),351(v),61(v) 328(g),329(g),330(g),218(v) 255(v),217(v),254(v) 5. BD ( 1) C 2 - C 3 1.97155 -0.68238 335(g),333(g),345(v),339(v) 38(v),328(g),331(v),105(v) 104(v),337(g),170(v) 6. BD ( 1) C 2 - C 7 1.97249 -0.68754 343(g),332(g),337(v),328(g) 344(v),148(v),149(v),38(v) 345(g),82(v),329(v),330(v) 7. BD ( 2) C 2 - C 7 1.65796 -0.24339 341(v),336(v),329(v),330(v) 84(v),150(v) 8. BD ( 1) C 3 - C 4 1.97794 -0.69372 332(g),328(v),338(g),342(v) 60(v),127(v),126(v),337(g) 61(v),339(g) 9. BD ( 2) C 3 - C 4 1.67946 -0.24721 334(v),341(v),128(v),62(v) 10. BD ( 1) C 3 - H 12 1.97732 -0.50920 333(v),338(v),60(v),104(v) 332(g),64(v),335(g),339(v) 11. BD ( 1) C 4 - C 5 1.97845 -0.69120 335(g),340(g),344(v),337(v) 83(v),149(v),148(v),82(v) 342(g),339(g) 12. BD ( 1) C 4 - H 11 1.97923 -0.51040 332(v),340(v),82(v),126(v) 86(v),335(g),338(g),337(v) 13. BD ( 1) C 5 - C 6 1.97874 -0.69397 343(g),338(g),339(v),345(v) 171(v),105(v),104(v),170(v) 342(g),344(g) 14. BD ( 2) C 5 - C 6 1.67651 -0.24693 336(v),334(v),106(v),175(v) 15. BD ( 1) C 5 - H 10 1.97953 -0.51170 343(v),335(v),104(v),148(v) 340(g),338(g) 16. BD ( 1) C 6 - C 7 1.97769 -0.68928 333(g),328(v),340(g),342(v) 127(v),61(v),60(v),126(v) 345(g),344(g) 17. BD ( 1) C 6 - H 9 1.97919 -0.50987 333(v),338(v),170(v),126(v) 174(v),340(g),343(g),345(v) 18. BD ( 1) C 7 - H 8 1.97669 -0.50796 332(v),340(v),60(v),148(v) 333(g),64(v),343(g),344(v) 19. BD ( 1) C 13 - H 14 1.98763 -0.49317 328(v) 20. BD ( 1) C 13 - H 15 1.98851 -0.49239 330(v),38(v) 21. BD ( 1) C 13 - H 16 1.98805 -0.49566 331(v),39(v) 22. BD ( 1) C 17 - H 18 1.98851 -0.49239 329(v),38(v) 23. BD ( 1) C 17 - H 19 1.98763 -0.49317 328(v) 24. BD ( 1) C 17 - H 20 1.98805 -0.49566 331(v),39(v) 25. BD ( 1) C 21 - H 22 1.98829 -0.49591 329(v),39(v) 26. BD ( 1) C 21 - H 23 1.98829 -0.49591 330(v),39(v) 27. BD ( 1) C 21 - H 24 1.98757 -0.49366 328(v),38(v) 28. CR ( 1) C 1 1.99915 -10.05143 60(v),333(v),293(v),332(v) 219(v),256(v) 29. CR ( 1) C 2 1.99896 -10.02836 171(v),83(v),40(v),343(v) 335(v) 30. CR ( 1) C 3 1.99904 -10.01978 61(v),105(v),333(v),328(v) 338(v) 31. CR ( 1) C 4 1.99915 -10.02462 127(v),83(v),332(v),340(v) 32. CR ( 1) C 5 1.99914 -10.02294 149(v),105(v),343(v),335(v) 33. CR ( 1) C 6 1.99915 -10.02426 127(v),171(v),333(v),338(v) 34. CR ( 1) C 7 1.99903 -10.01897 149(v),61(v),328(v),332(v) 60(v),340(v) 35. CR ( 1) C 13 1.99929 -10.01255 39(v) 36. CR ( 1) C 17 1.99929 -10.01255 39(v) 37. CR ( 1) C 21 1.99930 -10.01182 38(v) 38. RY*( 1) C 1 0.00601 0.98543 39. RY*( 2) C 1 0.00233 1.00091 40. RY*( 3) C 1 0.00178 0.97815 41. RY*( 4) C 1 0.00140 1.18613 42. RY*( 5) C 1 0.00123 1.06496 43. RY*( 6) C 1 0.00111 1.17054 44. RY*( 7) C 1 0.00080 0.59025 45. RY*( 8) C 1 0.00047 3.48319 46. RY*( 9) C 1 0.00045 2.77300 47. RY*( 10) C 1 0.00025 1.50170 48. RY*( 11) C 1 0.00016 1.57733 49. RY*( 12) C 1 0.00013 2.74677 50. RY*( 13) C 1 0.00010 1.49022 51. RY*( 14) C 1 0.00008 2.51778 52. RY*( 15) C 1 0.00004 1.60952 53. RY*( 16) C 1 0.00005 3.57334 54. RY*( 17) C 1 0.00001 3.14090 55. RY*( 18) C 1 0.00001 2.45230 56. RY*( 19) C 1 0.00002 3.18317 57. RY*( 20) C 1 0.00001 2.88608 58. RY*( 21) C 1 0.00001 2.58022 59. RY*( 22) C 1 0.00000 22.37695 60. RY*( 1) C 2 0.00713 1.29735 61. RY*( 2) C 2 0.00456 1.19747 62. RY*( 3) C 2 0.00368 0.74405 63. RY*( 4) C 2 0.00153 1.01773 64. RY*( 5) C 2 0.00087 3.08792 65. RY*( 6) C 2 0.00069 2.48857 66. RY*( 7) C 2 0.00047 3.17625 67. RY*( 8) C 2 0.00026 2.35838 68. RY*( 9) C 2 0.00022 1.24090 69. RY*( 10) C 2 0.00018 2.42763 70. RY*( 11) C 2 0.00012 1.72992 71. RY*( 12) C 2 0.00011 1.05858 72. RY*( 13) C 2 0.00007 3.07203 73. RY*( 14) C 2 0.00004 0.99983 74. RY*( 15) C 2 0.00004 3.62243 75. RY*( 16) C 2 0.00004 3.13786 76. RY*( 17) C 2 0.00002 3.44548 77. RY*( 18) C 2 0.00000 0.84894 78. RY*( 19) C 2 0.00000 3.08745 79. RY*( 20) C 2 0.00001 1.09017 80. RY*( 21) C 2 0.00000 21.00720 81. RY*( 22) C 2 0.00000 3.35758 82. RY*( 1) C 3 0.00636 1.32874 83. RY*( 2) C 3 0.00209 1.22175 84. RY*( 3) C 3 0.00104 0.68492 85. RY*( 4) C 3 0.00092 1.68630 86. RY*( 5) C 3 0.00055 1.97331 87. RY*( 6) C 3 0.00046 2.04679 88. RY*( 7) C 3 0.00032 1.68421 89. RY*( 8) C 3 0.00014 2.52237 90. RY*( 9) C 3 0.00008 2.25800 91. RY*( 10) C 3 0.00007 2.11758 92. RY*( 11) C 3 0.00007 0.89753 93. RY*( 12) C 3 0.00004 3.91733 94. RY*( 13) C 3 0.00003 1.03193 95. RY*( 14) C 3 0.00002 2.96527 96. RY*( 15) C 3 0.00002 1.30224 97. RY*( 16) C 3 0.00002 2.83911 98. RY*( 17) C 3 0.00000 2.88395 99. RY*( 18) C 3 0.00000 2.93887 100. RY*( 19) C 3 0.00000 18.73414 101. RY*( 20) C 3 0.00001 2.73961 102. RY*( 21) C 3 0.00000 2.26986 103. RY*( 22) C 3 0.00000 3.37933 104. RY*( 1) C 4 0.00662 1.25284 105. RY*( 2) C 4 0.00216 1.31320 106. RY*( 3) C 4 0.00118 0.46119 107. RY*( 4) C 4 0.00087 1.77754 108. RY*( 5) C 4 0.00054 1.76998 109. RY*( 6) C 4 0.00040 2.73965 110. RY*( 7) C 4 0.00014 2.29786 111. RY*( 8) C 4 0.00012 2.42751 112. RY*( 9) C 4 0.00008 1.81928 113. RY*( 10) C 4 0.00005 2.62320 114. RY*( 11) C 4 0.00003 1.80787 115. RY*( 12) C 4 0.00002 0.55702 116. RY*( 13) C 4 0.00001 3.75244 117. RY*( 14) C 4 0.00002 3.42317 118. RY*( 15) C 4 0.00001 1.28826 119. RY*( 16) C 4 0.00000 2.97045 120. RY*( 17) C 4 0.00001 2.79502 121. RY*( 18) C 4 0.00001 1.65012 122. RY*( 19) C 4 0.00000 2.78966 123. RY*( 20) C 4 0.00000 17.64708 124. RY*( 21) C 4 0.00000 1.81130 125. RY*( 22) C 4 0.00000 3.23817 126. RY*( 1) C 5 0.00628 1.29529 127. RY*( 2) C 5 0.00217 1.34305 128. RY*( 3) C 5 0.00121 0.40866 129. RY*( 4) C 5 0.00087 1.71887 130. RY*( 5) C 5 0.00061 1.51535 131. RY*( 6) C 5 0.00036 3.08162 132. RY*( 7) C 5 0.00015 2.21146 133. RY*( 8) C 5 0.00012 2.15457 134. RY*( 9) C 5 0.00006 2.77381 135. RY*( 10) C 5 0.00005 1.32850 136. RY*( 11) C 5 0.00002 2.58149 137. RY*( 12) C 5 0.00001 2.15226 138. RY*( 13) C 5 0.00000 19.31367 139. RY*( 14) C 5 0.00001 2.86092 140. RY*( 15) C 5 0.00000 3.07605 141. RY*( 16) C 5 0.00000 1.38555 142. RY*( 17) C 5 0.00000 1.48371 143. RY*( 18) C 5 0.00000 2.79941 144. RY*( 19) C 5 0.00000 2.07211 145. RY*( 20) C 5 0.00001 0.43649 146. RY*( 21) C 5 0.00000 2.79862 147. RY*( 22) C 5 0.00001 3.37944 148. RY*( 1) C 6 0.00662 1.25279 149. RY*( 2) C 6 0.00215 1.34004 150. RY*( 3) C 6 0.00114 0.42111 151. RY*( 4) C 6 0.00091 1.75801 152. RY*( 5) C 6 0.00056 1.71813 153. RY*( 6) C 6 0.00040 2.94329 154. RY*( 7) C 6 0.00014 1.74625 155. RY*( 8) C 6 0.00012 3.48648 156. RY*( 9) C 6 0.00006 2.52599 157. RY*( 10) C 6 0.00006 1.16435 158. RY*( 11) C 6 0.00004 2.34939 159. RY*( 12) C 6 0.00002 2.28615 160. RY*( 13) C 6 0.00001 2.15757 161. RY*( 14) C 6 0.00001 2.98754 162. RY*( 15) C 6 0.00000 2.09221 163. RY*( 16) C 6 0.00000 1.49864 164. RY*( 17) C 6 0.00001 1.67251 165. RY*( 18) C 6 0.00001 2.62053 166. RY*( 19) C 6 0.00000 2.80308 167. RY*( 20) C 6 0.00000 19.56944 168. RY*( 21) C 6 0.00001 0.48237 169. RY*( 22) C 6 0.00000 3.40831 170. RY*( 1) C 7 0.00605 1.32316 171. RY*( 2) C 7 0.00196 1.38167 172. RY*( 3) C 7 0.00121 0.63965 173. RY*( 4) C 7 0.00090 1.89925 174. RY*( 5) C 7 0.00050 1.72793 175. RY*( 6) C 7 0.00050 1.85555 176. RY*( 7) C 7 0.00028 1.53190 177. RY*( 8) C 7 0.00013 2.73001 178. RY*( 9) C 7 0.00008 2.29001 179. RY*( 10) C 7 0.00006 2.13484 180. RY*( 11) C 7 0.00005 1.44224 181. RY*( 12) C 7 0.00003 1.93566 182. RY*( 13) C 7 0.00004 3.35382 183. RY*( 14) C 7 0.00002 0.78647 184. RY*( 15) C 7 0.00003 1.89024 185. RY*( 16) C 7 0.00001 2.41805 186. RY*( 17) C 7 0.00000 2.76710 187. RY*( 18) C 7 0.00001 3.28378 188. RY*( 19) C 7 0.00000 19.25633 189. RY*( 20) C 7 0.00000 1.79823 190. RY*( 21) C 7 0.00000 3.35926 191. RY*( 22) C 7 0.00000 3.50410 192. RY*( 1) H 8 0.00056 1.38932 193. RY*( 2) H 8 0.00021 1.96925 194. RY*( 3) H 8 0.00018 1.93186 195. RY*( 4) H 8 0.00006 2.60530 196. RY*( 5) H 8 0.00005 2.77610 197. RY*( 1) H 9 0.00051 1.18592 198. RY*( 2) H 9 0.00020 1.92319 199. RY*( 3) H 9 0.00016 2.15220 200. RY*( 4) H 9 0.00005 2.64095 201. RY*( 5) H 9 0.00005 2.60231 202. RY*( 1) H 10 0.00048 1.14654 203. RY*( 2) H 10 0.00021 1.92512 204. RY*( 3) H 10 0.00016 2.14552 205. RY*( 4) H 10 0.00004 2.65384 206. RY*( 5) H 10 0.00005 2.56836 207. RY*( 1) H 11 0.00052 1.18422 208. RY*( 2) H 11 0.00020 1.92361 209. RY*( 3) H 11 0.00016 2.16249 210. RY*( 4) H 11 0.00005 2.56485 211. RY*( 5) H 11 0.00004 2.66863 212. RY*( 1) H 12 0.00063 1.46415 213. RY*( 2) H 12 0.00023 1.96681 214. RY*( 3) H 12 0.00017 2.03139 215. RY*( 4) H 12 0.00005 2.72826 216. RY*( 5) H 12 0.00005 2.54768 217. RY*( 1) C 13 0.00275 0.73360 218. RY*( 2) C 13 0.00228 0.78345 219. RY*( 3) C 13 0.00086 1.00706 220. RY*( 4) C 13 0.00032 0.85258 221. RY*( 5) C 13 0.00018 1.39683 222. RY*( 6) C 13 0.00016 1.19354 223. RY*( 7) C 13 0.00012 1.40742 224. RY*( 8) C 13 0.00012 1.31303 225. RY*( 9) C 13 0.00007 1.17590 226. RY*( 10) C 13 0.00005 1.05654 227. RY*( 11) C 13 0.00003 1.01115 228. RY*( 12) C 13 0.00001 2.63426 229. RY*( 13) C 13 0.00000 23.04381 230. RY*( 14) C 13 0.00000 3.42857 231. RY*( 15) C 13 0.00001 2.83173 232. RY*( 16) C 13 0.00000 3.31501 233. RY*( 17) C 13 0.00000 0.99991 234. RY*( 18) C 13 0.00000 3.26148 235. RY*( 19) C 13 0.00000 3.12607 236. RY*( 20) C 13 0.00001 3.48544 237. RY*( 21) C 13 0.00001 0.45671 238. RY*( 22) C 13 0.00000 3.44153 239. RY*( 1) H 14 0.00076 0.73582 240. RY*( 2) H 14 0.00024 2.10913 241. RY*( 3) H 14 0.00011 2.11673 242. RY*( 4) H 14 0.00011 2.25839 243. RY*( 5) H 14 0.00002 2.62835 244. RY*( 1) H 15 0.00053 0.81743 245. RY*( 2) H 15 0.00023 2.13428 246. RY*( 3) H 15 0.00012 2.07916 247. RY*( 4) H 15 0.00010 2.23955 248. RY*( 5) H 15 0.00002 2.64257 249. RY*( 1) H 16 0.00063 0.73796 250. RY*( 2) H 16 0.00020 2.19665 251. RY*( 3) H 16 0.00014 2.33111 252. RY*( 4) H 16 0.00012 2.01756 253. RY*( 5) H 16 0.00002 2.63161 254. RY*( 1) C 17 0.00275 0.73360 255. RY*( 2) C 17 0.00228 0.78345 256. RY*( 3) C 17 0.00086 1.00706 257. RY*( 4) C 17 0.00032 0.85258 258. RY*( 5) C 17 0.00018 1.39683 259. RY*( 6) C 17 0.00016 1.19354 260. RY*( 7) C 17 0.00012 1.40742 261. RY*( 8) C 17 0.00012 1.31303 262. RY*( 9) C 17 0.00007 1.17590 263. RY*( 10) C 17 0.00005 1.05654 264. RY*( 11) C 17 0.00003 1.01115 265. RY*( 12) C 17 0.00001 2.63426 266. RY*( 13) C 17 0.00000 23.04381 267. RY*( 14) C 17 0.00000 3.42857 268. RY*( 15) C 17 0.00001 2.83173 269. RY*( 16) C 17 0.00000 3.31501 270. RY*( 17) C 17 0.00000 0.99991 271. RY*( 18) C 17 0.00000 3.26148 272. RY*( 19) C 17 0.00000 3.12607 273. RY*( 20) C 17 0.00001 3.48544 274. RY*( 21) C 17 0.00001 0.45671 275. RY*( 22) C 17 0.00000 3.44153 276. RY*( 1) H 18 0.00053 0.81743 277. RY*( 2) H 18 0.00023 2.13428 278. RY*( 3) H 18 0.00012 2.07916 279. RY*( 4) H 18 0.00010 2.23955 280. RY*( 5) H 18 0.00002 2.64257 281. RY*( 1) H 19 0.00076 0.73582 282. RY*( 2) H 19 0.00024 2.10913 283. RY*( 3) H 19 0.00011 2.11673 284. RY*( 4) H 19 0.00011 2.25839 285. RY*( 5) H 19 0.00002 2.62835 286. RY*( 1) H 20 0.00063 0.73796 287. RY*( 2) H 20 0.00020 2.19665 288. RY*( 3) H 20 0.00014 2.33111 289. RY*( 4) H 20 0.00012 2.01756 290. RY*( 5) H 20 0.00002 2.63161 291. RY*( 1) C 21 0.00283 0.78984 292. RY*( 2) C 21 0.00281 0.72147 293. RY*( 3) C 21 0.00072 1.09165 294. RY*( 4) C 21 0.00038 0.90770 295. RY*( 5) C 21 0.00020 1.23477 296. RY*( 6) C 21 0.00017 1.26029 297. RY*( 7) C 21 0.00012 2.21766 298. RY*( 8) C 21 0.00012 1.15357 299. RY*( 9) C 21 0.00008 1.07114 300. RY*( 10) C 21 0.00002 1.68239 301. RY*( 11) C 21 0.00001 0.78745 302. RY*( 12) C 21 0.00000 3.22122 303. RY*( 13) C 21 0.00001 2.64265 304. RY*( 14) C 21 0.00001 1.89120 305. RY*( 15) C 21 0.00000 23.13585 306. RY*( 16) C 21 0.00000 3.36820 307. RY*( 17) C 21 0.00001 1.08635 308. RY*( 18) C 21 0.00000 3.33609 309. RY*( 19) C 21 0.00001 2.92968 310. RY*( 20) C 21 0.00001 3.55217 311. RY*( 21) C 21 0.00000 0.48476 312. RY*( 22) C 21 0.00000 3.55843 313. RY*( 1) H 22 0.00070 0.72416 314. RY*( 2) H 22 0.00021 2.21355 315. RY*( 3) H 22 0.00013 2.33104 316. RY*( 4) H 22 0.00011 2.06725 317. RY*( 5) H 22 0.00003 2.64445 318. RY*( 1) H 23 0.00070 0.72416 319. RY*( 2) H 23 0.00021 2.21355 320. RY*( 3) H 23 0.00013 2.33104 321. RY*( 4) H 23 0.00011 2.06725 322. RY*( 5) H 23 0.00003 2.64445 323. RY*( 1) H 24 0.00067 0.75620 324. RY*( 2) H 24 0.00026 2.16442 325. RY*( 3) H 24 0.00011 2.34985 326. RY*( 4) H 24 0.00011 2.00193 327. RY*( 5) H 24 0.00002 2.64643 328. BD*( 1) C 1 - C 2 0.03980 0.40666 329. BD*( 1) C 1 - C 13 0.02366 0.36613 330. BD*( 1) C 1 - C 17 0.02366 0.36613 331. BD*( 1) C 1 - C 21 0.02043 0.37589 332. BD*( 1) C 2 - C 3 0.02414 0.56895 333. BD*( 1) C 2 - C 7 0.02429 0.57512 334. BD*( 2) C 2 - C 7 0.33216 0.04445 336(v),341(v),172(g),329(v) 330(v),62(g),84(v),150(v) 335. BD*( 1) C 3 - C 4 0.01571 0.58290 336. BD*( 2) C 3 - C 4 0.32305 0.03689 341(v),334(v),106(g),87(g) 115(g) 337. BD*( 1) C 3 - H 12 0.01550 0.44105 338. BD*( 1) C 4 - C 5 0.01667 0.57687 339. BD*( 1) C 4 - H 11 0.01419 0.43709 340. BD*( 1) C 5 - C 6 0.01647 0.58287 341. BD*( 2) C 5 - C 6 0.32943 0.03598 336(v),334(v),128(g),150(g) 145(g) 342. BD*( 1) C 5 - H 10 0.01432 0.43952 343. BD*( 1) C 6 - C 7 0.01585 0.57866 344. BD*( 1) C 6 - H 9 0.01408 0.43830 345. BD*( 1) C 7 - H 8 0.01512 0.44638 346. BD*( 1) C 13 - H 14 0.00710 0.40953 347. BD*( 1) C 13 - H 15 0.00626 0.41480 348. BD*( 1) C 13 - H 16 0.00641 0.41555 349. BD*( 1) C 17 - H 18 0.00626 0.41480 350. BD*( 1) C 17 - H 19 0.00710 0.40953 351. BD*( 1) C 17 - H 20 0.00641 0.41555 352. BD*( 1) C 21 - H 22 0.00687 0.41176 353. BD*( 1) C 21 - H 23 0.00687 0.41176 354. BD*( 1) C 21 - H 24 0.00654 0.41373 ------------------------------- Total Lewis 72.52785 ( 98.0106%) Valence non-Lewis 1.33834 ( 1.8086%) Rydberg non-Lewis 0.13381 ( 0.1808%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C10H14\BESSELMAN\04-Aug-2 024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C10H14 tert-butyl benzene Cs\\0,1\C\C,1,1.537804936\C,2,1.401 383429,1,119.8932289\C,3,1.388569724,2,121.6361641,1,180.,0\C,4,1.3918 17655,3,120.25063,2,0.,0\C,5,1.387731423,4,119.0334211,3,0.,0\C,2,1.39 6659144,3,117.2299212,4,0.,0\H,7,1.081381661,2,120.2412681,3,180.,0\H, 6,1.084021708,5,120.1065467,4,180.,0\H,5,1.083498168,6,120.5222395,7,1 80.,0\H,4,1.084009153,5,120.0977435,6,180.,0\H,3,1.083505427,4,118.538 6244,5,180.,0\C,1,1.544647107,2,109.4666496,3,-59.88958171,0\H,13,1.09 3514022,1,110.2999787,2,179.8003746,0\H,13,1.092521366,1,110.8959392,2 ,-60.46315066,0\H,13,1.09136716,1,111.8548589,2,59.89762391,0\C,1,1.54 4647107,2,109.4666496,3,59.88958171,0\H,17,1.092521366,1,110.8959392,2 ,60.46315066,0\H,17,1.093514022,1,110.2999787,2,-179.8003746,0\H,17,1. 09136716,1,111.8548589,2,-59.89762391,0\C,1,1.537782944,2,112.410477,3 ,180.,0\H,21,1.092434008,1,111.894772,2,-60.85459937,0\H,21,1.09243400 8,1,111.894772,2,60.85459937,0\H,21,1.092421215,1,109.5604698,2,180.,0 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-389.6163948\RMSD=1.778e-09\D ipole=0.0023915,0.,-0.1623348\Quadrupole=1.7936829,-3.4302929,1.636609 9,0.,0.0377362,0.\PG=CS [SG(C8H6),X(C2H8)]\\@ The archive entry for this job was punched. WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 29.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 30.9 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 4 12:32:40 2024.