Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409820/Gau-88018.inp" -scrdir="/scratch/webmo-1704971/409820/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 88019. 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 24-Sep-2026 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------------- C8H7OBr 3'-bromoacetphenone conf 1 ---------------------------------- 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 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51444 B2 1.5028 B3 1.39796 B4 1.38668 B5 1.38724 B6 1.3933 B7 1.3979 B8 1.08192 B9 1.08328 B10 1.08171 B11 1.91868 B12 1.08055 B13 1.21444 B14 1.08767 B15 1.09313 B16 1.09313 A1 119.06002 A2 122.00785 A3 119.53268 A4 121.35424 A5 118.93423 A6 119.41856 A7 118.45318 A8 119.34534 A9 120.36854 A10 119.25552 A11 120.95558 A12 120.70964 A13 108.68886 A14 110.96022 A15 110.96022 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.66487 D14 59.66487 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 1.514442 3 6 0 1.313618 0.000000 2.244392 4 6 0 2.537101 0.000000 1.568097 5 6 0 3.718992 0.000000 2.293360 6 6 0 3.714611 0.000000 3.680597 7 6 0 2.493107 0.000000 4.350828 8 6 0 1.301750 0.000000 3.642242 9 1 0 0.346175 0.000000 4.149618 10 1 0 2.481913 0.000000 5.434048 11 1 0 4.646174 0.000000 4.230413 12 35 0 5.393701 0.000000 1.357040 13 1 0 2.575254 0.000000 0.488219 14 8 0 -1.044138 0.000000 2.134643 15 1 0 -1.030322 0.000000 -0.348521 16 1 0 0.515560 0.881035 -0.391034 17 1 0 0.515560 -0.881035 -0.391034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.600555 1.502804 0.000000 4 C 2.982585 2.537669 1.397958 0.000000 5 C 4.369257 3.799687 2.405873 1.386677 0.000000 6 C 5.229257 4.300066 2.797759 2.418509 1.387244 7 C 5.014508 3.776330 2.414180 2.783078 2.394989 8 C 3.867878 2.494410 1.397900 2.414160 2.768130 9 H 4.164033 2.657817 2.136781 3.385913 3.849882 10 H 5.974008 4.639311 3.396884 3.866345 3.375543 11 H 6.283576 5.381768 3.879460 3.396485 2.147519 12 Br 5.561796 5.395997 4.175461 2.864386 1.918683 13 H 2.621124 2.772195 2.162376 1.080552 2.136977 14 O 2.376326 1.214444 2.360308 3.625775 4.765774 15 H 1.087672 2.128896 3.495319 4.049683 5.434659 16 H 1.093130 2.161681 2.891123 2.949754 4.271320 17 H 1.093130 2.161681 2.891123 2.949754 4.271320 6 7 8 9 10 6 C 0.000000 7 C 1.393299 0.000000 8 C 2.413166 1.386155 0.000000 9 H 3.400933 2.156340 1.081922 0.000000 10 H 2.143394 1.083278 2.145543 2.492215 0.000000 11 H 1.081714 2.156431 3.395750 4.300757 2.476441 12 Br 2.866750 4.168479 4.686812 5.768536 5.010040 13 H 3.389604 3.863483 3.401422 4.286565 4.946710 14 O 5.003565 4.174156 2.788555 2.448080 4.828986 15 H 6.224804 5.873537 4.622202 4.704042 6.765641 16 H 5.252459 5.212693 4.202574 4.628438 6.210825 17 H 5.252459 5.212693 4.202574 4.628438 6.210825 11 12 13 14 15 11 H 0.000000 12 Br 2.969018 0.000000 13 H 4.277000 2.949321 0.000000 14 O 6.063983 6.484631 3.976268 0.000000 15 H 7.293095 6.646579 3.701393 2.483203 0.000000 16 H 6.260668 5.256258 2.406584 3.096438 1.779826 17 H 6.260668 5.256258 2.406584 3.096438 1.779826 16 17 16 H 0.000000 17 H 1.762070 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 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 -0.982397 3.339570 0.000000 2 6 0 -1.936497 2.163462 0.000000 3 6 0 -1.376217 0.769007 0.000000 4 6 0 -0.000000 0.523419 0.000000 5 6 0 0.460935 -0.784408 0.000000 6 6 0 -0.416428 -1.858969 0.000000 7 6 0 -1.787288 -1.609919 0.000000 8 6 0 -2.266079 -0.309079 0.000000 9 1 0 -3.327821 -0.101092 0.000000 10 1 0 -2.478410 -2.444089 0.000000 11 1 0 -0.039366 -2.872838 0.000000 12 35 0 2.351387 -1.112335 0.000000 13 1 0 0.709953 1.338011 0.000000 14 8 0 -3.138096 2.339625 0.000000 15 1 0 -1.562971 4.259333 0.000000 16 1 0 -0.335664 3.318442 0.881035 17 1 0 -0.335664 3.318442 -0.881035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9552890 0.4764033 0.3839798 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 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 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4780537586 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+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= 338 RedAO= T EigKep= 2.28D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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") (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') 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) = -2958.54980400 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0015 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82934 -62.48355 -56.30342 -56.29948 -56.29939 Alpha occ. eigenvalues -- -19.12354 -10.27581 -10.24926 -10.20828 -10.20673 Alpha occ. eigenvalues -- -10.20652 -10.20094 -10.19650 -10.18421 -8.70198 Alpha occ. eigenvalues -- -6.53311 -6.52049 -6.52026 -2.64347 -2.63976 Alpha occ. eigenvalues -- -2.63965 -2.62957 -2.62954 -1.05833 -0.89891 Alpha occ. eigenvalues -- -0.82461 -0.79571 -0.75050 -0.74735 -0.65700 Alpha occ. eigenvalues -- -0.62488 -0.56258 -0.53413 -0.49828 -0.48099 Alpha occ. eigenvalues -- -0.46694 -0.46093 -0.43910 -0.43518 -0.41158 Alpha occ. eigenvalues -- -0.41024 -0.38672 -0.37825 -0.37033 -0.32905 Alpha occ. eigenvalues -- -0.30536 -0.28685 -0.26957 -0.26333 Alpha virt. eigenvalues -- -0.08055 -0.04055 -0.02728 -0.00626 0.00779 Alpha virt. eigenvalues -- 0.00937 0.01904 0.03256 0.03623 0.03729 Alpha virt. eigenvalues -- 0.04624 0.05629 0.06133 0.06338 0.06688 Alpha virt. eigenvalues -- 0.07447 0.08584 0.09258 0.09993 0.10041 Alpha virt. eigenvalues -- 0.10310 0.11663 0.12290 0.13128 0.13319 Alpha virt. eigenvalues -- 0.14463 0.14874 0.14955 0.15536 0.15800 Alpha virt. eigenvalues -- 0.16802 0.16899 0.16944 0.18628 0.19089 Alpha virt. eigenvalues -- 0.19972 0.20148 0.21473 0.21555 0.21796 Alpha virt. eigenvalues -- 0.22310 0.22668 0.23763 0.24186 0.25224 Alpha virt. eigenvalues -- 0.25602 0.26149 0.27026 0.27979 0.29275 Alpha virt. eigenvalues -- 0.29325 0.30119 0.30847 0.32006 0.32661 Alpha virt. eigenvalues -- 0.32877 0.33837 0.35169 0.37309 0.39131 Alpha virt. eigenvalues -- 0.39996 0.40889 0.41492 0.41813 0.43009 Alpha virt. eigenvalues -- 0.44730 0.46344 0.47374 0.49865 0.49872 Alpha virt. eigenvalues -- 0.50182 0.52038 0.52236 0.53021 0.54104 Alpha virt. eigenvalues -- 0.54409 0.55279 0.56045 0.56729 0.58763 Alpha virt. eigenvalues -- 0.59187 0.59964 0.60548 0.61306 0.62085 Alpha virt. eigenvalues -- 0.62785 0.64369 0.65377 0.65579 0.67727 Alpha virt. eigenvalues -- 0.68119 0.68315 0.68797 0.70530 0.72348 Alpha virt. eigenvalues -- 0.73476 0.74586 0.76171 0.77031 0.78155 Alpha virt. eigenvalues -- 0.79380 0.80063 0.80673 0.81362 0.81796 Alpha virt. eigenvalues -- 0.82934 0.84120 0.86722 0.88613 0.88940 Alpha virt. eigenvalues -- 0.90607 0.93578 0.98878 0.99644 1.00329 Alpha virt. eigenvalues -- 1.03121 1.04864 1.05444 1.09275 1.10397 Alpha virt. eigenvalues -- 1.10598 1.12998 1.13811 1.15586 1.16188 Alpha virt. eigenvalues -- 1.17136 1.19359 1.20855 1.22550 1.24257 Alpha virt. eigenvalues -- 1.26427 1.28804 1.29144 1.29385 1.31126 Alpha virt. eigenvalues -- 1.31740 1.31776 1.33142 1.34737 1.39644 Alpha virt. eigenvalues -- 1.43762 1.45633 1.48021 1.50426 1.52749 Alpha virt. eigenvalues -- 1.53874 1.57382 1.59822 1.63314 1.65837 Alpha virt. eigenvalues -- 1.68296 1.69699 1.70068 1.75065 1.77600 Alpha virt. eigenvalues -- 1.79424 1.81444 1.82301 1.84241 1.88248 Alpha virt. eigenvalues -- 1.88725 1.92545 1.93998 1.96171 1.97064 Alpha virt. eigenvalues -- 1.97989 2.01785 2.10170 2.11182 2.13775 Alpha virt. eigenvalues -- 2.18587 2.22135 2.23594 2.24106 2.27210 Alpha virt. eigenvalues -- 2.30957 2.34194 2.36918 2.40203 2.45839 Alpha virt. eigenvalues -- 2.48165 2.54564 2.57267 2.60688 2.62215 Alpha virt. eigenvalues -- 2.63478 2.63726 2.69968 2.72245 2.73767 Alpha virt. eigenvalues -- 2.76024 2.78264 2.79068 2.79766 2.81275 Alpha virt. eigenvalues -- 2.82301 2.85758 2.91804 2.95973 2.99990 Alpha virt. eigenvalues -- 3.04301 3.06529 3.07936 3.08310 3.13021 Alpha virt. eigenvalues -- 3.13385 3.16594 3.18475 3.18831 3.26116 Alpha virt. eigenvalues -- 3.26161 3.27937 3.30553 3.32282 3.33298 Alpha virt. eigenvalues -- 3.34807 3.37228 3.37730 3.39945 3.43040 Alpha virt. eigenvalues -- 3.44947 3.45633 3.47606 3.50414 3.52747 Alpha virt. eigenvalues -- 3.55164 3.55842 3.56904 3.58026 3.59915 Alpha virt. eigenvalues -- 3.60158 3.62073 3.64601 3.65988 3.66848 Alpha virt. eigenvalues -- 3.72407 3.75500 3.76788 3.78052 3.85470 Alpha virt. eigenvalues -- 3.87366 3.89122 3.90527 3.92300 3.96680 Alpha virt. eigenvalues -- 4.01957 4.06931 4.11588 4.15028 4.18637 Alpha virt. eigenvalues -- 4.29156 4.36019 4.46175 4.56036 4.64767 Alpha virt. eigenvalues -- 4.76537 4.88884 5.07097 5.26239 5.38981 Alpha virt. eigenvalues -- 6.04325 6.18549 6.23728 6.24407 6.40304 Alpha virt. eigenvalues -- 6.41892 6.80737 6.86738 6.97562 7.04391 Alpha virt. eigenvalues -- 7.24243 7.28924 7.55588 7.68849 7.86694 Alpha virt. eigenvalues -- 23.62383 23.92407 23.98497 23.99465 24.07055 Alpha virt. eigenvalues -- 24.10103 24.13651 24.17805 48.10859 50.04244 Alpha virt. eigenvalues -- 289.76354 289.89835 290.096251020.94864 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.82934 -62.48355 -56.30342 -56.29948 -56.29939 1 1 C 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00000 -0.00004 0.00004 0.00000 0.00004 7 3PX -0.00000 -0.00001 -0.00001 0.00000 0.00004 8 3PY -0.00000 -0.00002 -0.00003 0.00000 -0.00004 9 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 10 4S 0.00004 0.00059 -0.00011 0.00000 -0.00020 11 4PX -0.00001 -0.00008 0.00012 0.00000 -0.00003 12 4PY -0.00002 -0.00028 -0.00003 0.00000 0.00012 13 4PZ 0.00000 0.00000 0.00000 0.00009 0.00000 14 5S -0.00003 -0.00046 0.00084 0.00000 -0.00183 15 5PX 0.00000 0.00002 -0.00026 0.00000 0.00035 16 5PY 0.00001 0.00011 -0.00012 0.00000 0.00021 17 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000 18 6D 0 0.00000 0.00000 -0.00000 0.00000 -0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 22 6D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 23 7D 0 -0.00000 -0.00001 0.00004 0.00000 0.00004 24 7D+1 0.00000 0.00000 0.00000 0.00001 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 26 7D+2 -0.00000 -0.00004 0.00002 0.00000 0.00005 27 7D-2 0.00000 0.00001 0.00003 0.00000 0.00004 28 2 C 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 29 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 30 2PX -0.00000 -0.00001 -0.00000 0.00000 0.00000 31 2PY 0.00000 0.00001 -0.00002 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 33 3S 0.00001 0.00007 0.00005 0.00000 -0.00004 34 3PX 0.00000 0.00007 0.00001 0.00000 -0.00003 35 3PY -0.00001 -0.00009 0.00013 0.00000 -0.00001 36 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 37 4S 0.00002 0.00029 -0.00140 0.00000 0.00129 38 4PX -0.00002 -0.00031 -0.00051 0.00000 -0.00006 39 4PY -0.00005 -0.00068 0.00103 0.00000 -0.00032 40 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 41 5S 0.00046 0.00657 -0.00868 0.00000 0.00005 42 5PX 0.00003 0.00043 -0.00086 0.00000 0.00167 43 5PY -0.00008 -0.00110 0.00104 0.00000 0.00177 44 5PZ 0.00000 0.00000 0.00000 -0.00020 0.00000 45 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 48 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 49 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00002 0.00009 0.00000 -0.00005 51 7D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00001 -0.00012 0.00016 0.00000 0.00003 54 7D-2 -0.00000 -0.00004 0.00004 0.00000 -0.00003 55 3 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00001 0.00000 -0.00000 57 2PX 0.00000 0.00001 -0.00000 0.00000 -0.00000 58 2PY -0.00000 -0.00002 0.00001 0.00000 -0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 3S -0.00000 -0.00001 -0.00026 0.00000 0.00002 61 3PX -0.00000 -0.00002 -0.00009 0.00000 0.00004 62 3PY 0.00001 0.00007 -0.00002 0.00000 0.00003 63 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 64 4S 0.00012 0.00165 0.00334 0.00000 -0.00028 65 4PX 0.00010 0.00134 0.00033 0.00000 -0.00015 66 4PY -0.00007 -0.00098 0.00061 0.00000 -0.00092 67 4PZ 0.00000 0.00000 0.00000 0.00000 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3S 0.77895 61 3PX 0.53333 62 3PY 0.52995 63 3PZ 0.43866 64 4S 0.33589 65 4PX 0.18248 66 4PY 0.10833 67 4PZ 0.31407 68 5S -0.54702 69 5PX -0.13157 70 5PY -0.19654 71 5PZ -0.03773 72 6D 0 0.00171 73 6D+1 0.00184 74 6D-1 0.00099 75 6D+2 0.00596 76 6D-2 0.00597 77 7D 0 0.00593 78 7D+1 0.02716 79 7D-1 0.01666 80 7D+2 0.03447 81 7D-2 0.02249 82 4 C 1S 1.10328 83 2S 0.88496 84 2PX 0.24208 85 2PY 0.23816 86 2PZ 0.17355 87 3S 0.78155 88 3PX 0.52856 89 3PY 0.52438 90 3PZ 0.42231 91 4S 0.39765 92 4PX 0.20601 93 4PY 0.18728 94 4PZ 0.35394 95 5S 0.53899 96 5PX 0.09265 97 5PY 0.09210 98 5PZ 0.04921 99 6D 0 0.00173 100 6D+1 0.00139 101 6D-1 0.00129 102 6D+2 0.00537 103 6D-2 0.00534 104 7D 0 0.00280 105 7D+1 0.01851 106 7D-1 0.01785 107 7D+2 0.01259 108 7D-2 0.06680 109 5 C 1S 1.10349 110 2S 0.88497 111 2PX 0.17999 112 2PY 0.25570 113 2PZ 0.18870 114 3S 0.77112 115 3PX 0.44764 116 3PY 0.54284 117 3PZ 0.46057 118 4S 0.48580 119 4PX 0.05781 120 4PY 0.09927 121 4PZ 0.31916 122 5S -0.16270 123 5PX 0.05472 124 5PY -0.18305 125 5PZ -0.03380 126 6D 0 0.00145 127 6D+1 0.00146 128 6D-1 0.00198 129 6D+2 0.00480 130 6D-2 0.00625 131 7D 0 0.00814 132 7D+1 0.02460 133 7D-1 0.02888 134 7D+2 0.07154 135 7D-2 0.04099 136 6 C 1S 1.10327 137 2S 0.88518 138 2PX 0.24311 139 2PY 0.23819 140 2PZ 0.17152 141 3S 0.78282 142 3PX 0.53308 143 3PY 0.51826 144 3PZ 0.42040 145 4S 0.37488 146 4PX 0.17475 147 4PY 0.20939 148 4PZ 0.34016 149 5S 0.18413 150 5PX 0.08694 151 5PY -0.00496 152 5PZ 0.03020 153 6D 0 0.00174 154 6D+1 0.00177 155 6D-1 0.00093 156 6D+2 0.00496 157 6D-2 0.00597 158 7D 0 0.00242 159 7D+1 0.02324 160 7D-1 0.01041 161 7D+2 0.03398 162 7D-2 0.03208 163 7 C 1S 1.10326 164 2S 0.88519 165 2PX 0.23959 166 2PY 0.24269 167 2PZ 0.17070 168 3S 0.77906 169 3PX 0.51958 170 3PY 0.52245 171 3PZ 0.41938 172 4S 0.37880 173 4PX 0.17087 174 4PY 0.18835 175 4PZ 0.34043 176 5S 0.11200 177 5PX 0.00811 178 5PY 0.00452 179 5PZ 0.01783 180 6D 0 0.00168 181 6D+1 0.00139 182 6D-1 0.00118 183 6D+2 0.00575 184 6D-2 0.00544 185 7D 0 0.00393 186 7D+1 0.01620 187 7D-1 0.01247 188 7D+2 0.01383 189 7D-2 0.02171 190 8 C 1S 1.10329 191 2S 0.88499 192 2PX 0.24293 193 2PY 0.24415 194 2PZ 0.16558 195 3S 0.78337 196 3PX 0.52324 197 3PY 0.53385 198 3PZ 0.40685 199 4S 0.38750 200 4PX 0.24682 201 4PY 0.14551 202 4PZ 0.32883 203 5S -0.10458 204 5PX -0.00248 205 5PY -0.04252 206 5PZ 0.02998 207 6D 0 0.00168 208 6D+1 0.00077 209 6D-1 0.00179 210 6D+2 0.00514 211 6D-2 0.00575 212 7D 0 0.00401 213 7D+1 0.00673 214 7D-1 0.02540 215 7D+2 0.02810 216 7D-2 0.01832 217 9 H 1S 0.27792 218 2S 0.50458 219 3S 0.05794 220 4PX 0.01807 221 4PY 0.00474 222 4PZ 0.00564 223 10 H 1S 0.28015 224 2S 0.52305 225 3S 0.07159 226 4PX 0.00943 227 4PY 0.01207 228 4PZ 0.00612 229 11 H 1S 0.27919 230 2S 0.51285 231 3S 0.05903 232 4PX 0.00533 233 4PY 0.01659 234 4PZ 0.00613 235 12 Br 1S 0.74784 236 2S 1.21095 237 3S 1.18973 238 4S 0.79289 239 5S 1.01354 240 6S 1.00998 241 7S 1.31753 242 8S 0.66539 243 9S 0.00943 244 9PX 0.00548 245 9PY 0.02690 246 9PZ 0.02347 247 10PX 0.15798 248 10PY 0.15850 249 10PZ 0.15850 250 11PX 1.83211 251 11PY 1.83188 252 11PZ 1.83190 253 12PX 1.59241 254 12PY 1.61248 255 12PZ 1.61220 256 13PX 0.37229 257 13PY 0.35432 258 13PZ 0.35546 259 14PX 0.24993 260 14PY 0.33522 261 14PZ 0.33038 262 15PX 0.69214 263 15PY 1.04919 264 15PZ 1.05522 265 16PX 0.23733 266 16PY 0.59802 267 16PZ 0.57712 268 17D 0 1.55074 269 17D+1 1.55009 270 17D-1 1.55139 271 17D+2 1.54987 272 17D-2 1.54944 273 18D 0 0.39983 274 18D+1 0.39931 275 18D-1 0.39760 276 18D+2 0.40163 277 18D-2 0.40157 278 19D 0 0.04544 279 19D+1 0.04745 280 19D-1 0.04645 281 19D+2 0.04670 282 19D-2 0.04453 283 20D 0 0.00970 284 20D+1 0.02285 285 20D-1 0.00551 286 20D+2 0.01468 287 20D-2 0.01295 288 13 H 1S 0.27985 289 2S 0.51055 290 3S 0.05351 291 4PX 0.01010 292 4PY 0.01210 293 4PZ 0.00628 294 14 O 1S 1.08395 295 2S 0.90894 296 2PX 0.31281 297 2PY 0.39104 298 2PZ 0.26537 299 3S 1.01562 300 3PX 0.65488 301 3PY 0.77994 302 3PZ 0.56532 303 4S 0.92640 304 4PX 0.34884 305 4PY 0.59995 306 4PZ 0.47572 307 5S 0.06629 308 5PX -0.01778 309 5PY 0.03696 310 5PZ 0.00782 311 6D 0 0.00049 312 6D+1 0.00071 313 6D-1 0.00002 314 6D+2 0.00146 315 6D-2 0.00066 316 7D 0 0.00186 317 7D+1 0.01271 318 7D-1 0.00031 319 7D+2 0.00626 320 7D-2 0.00782 321 15 H 1S 0.27846 322 2S 0.48351 323 3S 0.05925 324 4PX 0.00756 325 4PY 0.01272 326 4PZ 0.00499 327 16 H 1S 0.27572 328 2S 0.49151 329 3S 0.06435 330 4PX 0.00884 331 4PY 0.00473 332 4PZ 0.01154 333 17 H 1S 0.27572 334 2S 0.49151 335 3S 0.06435 336 4PX 0.00884 337 4PY 0.00473 338 4PZ 0.01154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.616275 -0.295010 0.163419 -0.081131 0.004432 -0.029366 2 C -0.295010 6.621095 -1.383460 0.804389 0.112309 0.209699 3 C 0.163419 -1.383460 7.415587 -0.859358 -0.180244 -0.304216 4 C -0.081131 0.804389 -0.859358 9.958542 -1.448143 -0.560641 5 C 0.004432 0.112309 -0.180244 -1.448143 7.253616 0.146432 6 C -0.029366 0.209699 -0.304216 -0.560641 0.146432 6.746404 7 C -0.002359 0.026861 -0.062071 -0.421156 0.315314 -0.060723 8 C -0.071574 -0.624078 0.445796 -0.789910 -0.279089 -0.239065 9 H 0.004649 0.002238 -0.068368 0.002111 -0.002843 0.029083 10 H 0.000022 0.001720 0.023471 -0.000913 0.019258 -0.059986 11 H 0.000220 -0.000294 -0.009440 0.011341 -0.101179 0.464129 12 Br 0.003227 -0.008324 0.064909 0.095734 -0.171875 0.075572 13 H -0.013502 0.013773 -0.084752 0.433124 -0.045221 -0.000967 14 O -0.010175 0.265828 -0.067850 -0.172446 0.020583 -0.009136 15 H 0.433092 -0.040767 -0.007751 -0.003899 -0.001732 -0.000537 16 H 0.388614 -0.024702 -0.008487 -0.008661 0.010350 0.001063 17 H 0.388614 -0.024702 -0.008487 -0.008661 0.010350 0.001063 7 8 9 10 11 12 1 C -0.002359 -0.071574 0.004649 0.000022 0.000220 0.003227 2 C 0.026861 -0.624078 0.002238 0.001720 -0.000294 -0.008324 3 C -0.062071 0.445796 -0.068368 0.023471 -0.009440 0.064909 4 C -0.421156 -0.789910 0.002111 -0.000913 0.011341 0.095734 5 C 0.315314 -0.279089 -0.002843 0.019258 -0.101179 -0.171875 6 C -0.060723 -0.239065 0.029083 -0.059986 0.464129 0.075572 7 C 5.912408 0.082529 -0.076971 0.434244 -0.057914 0.055861 8 C 0.082529 6.900515 0.449785 -0.079918 0.031611 0.009504 9 H -0.076971 0.449785 0.526522 -0.005029 -0.000315 -0.000168 10 H 0.434244 -0.079918 -0.005029 0.575081 -0.005592 -0.000236 11 H -0.057914 0.031611 -0.000315 -0.005592 0.551855 -0.005301 12 Br 0.055861 0.009504 -0.000168 -0.000236 -0.005301 34.940546 13 H -0.002558 0.025479 -0.000350 0.000079 0.000012 -0.004035 14 O 0.041766 0.098895 0.008561 0.000213 -0.000006 0.000225 15 H 0.001990 -0.000981 -0.000023 -0.000001 -0.000000 -0.000077 16 H -0.000416 0.007739 0.000001 -0.000000 -0.000000 -0.000072 17 H -0.000416 0.007739 0.000001 -0.000000 -0.000000 -0.000072 13 14 15 16 17 1 C -0.013502 -0.010175 0.433092 0.388614 0.388614 2 C 0.013773 0.265828 -0.040767 -0.024702 -0.024702 3 C -0.084752 -0.067850 -0.007751 -0.008487 -0.008487 4 C 0.433124 -0.172446 -0.003899 -0.008661 -0.008661 5 C -0.045221 0.020583 -0.001732 0.010350 0.010350 6 C -0.000967 -0.009136 -0.000537 0.001063 0.001063 7 C -0.002558 0.041766 0.001990 -0.000416 -0.000416 8 C 0.025479 0.098895 -0.000981 0.007739 0.007739 9 H -0.000350 0.008561 -0.000023 0.000001 0.000001 10 H 0.000079 0.000213 -0.000001 -0.000000 -0.000000 11 H 0.000012 -0.000006 -0.000000 -0.000000 -0.000000 12 Br -0.004035 0.000225 -0.000077 -0.000072 -0.000072 13 H 0.552902 0.000105 0.000050 -0.000877 -0.000877 14 O 0.000105 8.268834 0.004397 0.002294 0.002294 15 H 0.000050 0.004397 0.504696 -0.020986 -0.020986 16 H -0.000877 0.002294 -0.020986 0.544362 -0.033536 17 H -0.000877 0.002294 -0.020986 -0.033536 0.544362 Mulliken charges: 1 1 C -0.499446 2 C 0.343428 3 C 0.931301 4 C -0.950321 5 C 0.337683 6 C -0.408809 7 C -0.186390 8 C 0.025023 9 H 0.131114 10 H 0.097586 11 H 0.120875 12 Br -0.055416 13 H 0.127613 14 O -0.454383 15 H 0.153515 16 H 0.143314 17 H 0.143314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059303 2 C 0.343428 3 C 0.931301 4 C -0.822708 5 C 0.337683 6 C -0.287934 7 C -0.088805 8 C 0.156137 12 Br -0.055416 14 O -0.454383 Electronic spatial extent (au): = 2557.2595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1835 Y= -0.6795 Z= 0.0000 Tot= 1.3647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.5042 YY= -65.7100 ZZ= -73.1914 XY= 10.3612 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0356 YY= 7.7585 ZZ= 0.2771 XY= 10.3612 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 105.6779 YYY= -29.7780 ZZZ= -0.0000 XYY= 33.1788 XXY= -47.3692 XXZ= -0.0000 XZZ= 23.1670 YZZ= -4.1672 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1676.5297 YYYY= -1290.6539 ZZZZ= -90.8612 XXXY= 473.4228 XXXZ= -0.0000 YYYX= 386.8676 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -563.6996 XXZZ= -288.2012 YYZZ= -245.7383 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 111.4486 N-N= 6.954780537586D+02 E-N=-8.438541202820D+03 KE= 2.954146613070D+03 Symmetry A' KE= 2.565550455325D+03 Symmetry A" KE= 3.885961577450D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.829342 595.073795 2 O -62.483547 116.676691 3 O -56.303415 116.511729 4 O -56.299476 116.520582 5 O -56.299387 116.519497 6 O -19.123542 29.126538 7 O -10.275814 15.956593 8 O -10.249263 15.956238 9 O -10.208283 15.950439 10 O -10.206730 15.951942 11 O -10.206517 15.952878 12 O -10.200941 15.952352 13 O -10.196498 15.952026 14 O -10.184214 15.952948 15 O -8.701985 28.028579 16 O -6.533105 25.955135 17 O -6.520493 25.987579 18 O -6.520260 25.988190 19 O -2.643468 21.467884 20 O -2.639760 21.494316 21 O -2.639653 21.488158 22 O -2.629570 21.518424 23 O -2.629544 21.520926 24 O -1.058327 2.669196 25 O -0.898910 1.634272 26 O -0.824612 2.589473 27 O -0.795715 1.639962 28 O -0.750504 1.496250 29 O -0.747346 2.571973 30 O -0.656996 1.566689 31 O -0.624878 1.611762 32 O -0.562578 1.701265 33 O -0.534129 1.376851 34 O -0.498277 1.485696 35 O -0.480992 1.609863 36 O -0.466938 1.292947 37 O -0.460930 1.087041 38 O -0.439098 1.844619 39 O -0.435179 2.004559 40 O -0.411584 1.268612 41 O -0.410242 1.047108 42 O -0.386715 1.550274 43 O -0.378253 1.621455 44 O -0.370331 1.856708 45 O -0.329045 1.944340 46 O -0.305363 2.692729 47 O -0.286853 1.223832 48 O -0.269574 2.331491 49 O -0.263335 1.850900 50 V -0.080548 1.551460 51 V -0.040546 1.323851 52 V -0.027283 1.879565 53 V -0.006258 0.416937 54 V 0.007789 0.320941 55 V 0.009369 1.471407 56 V 0.019039 0.395065 57 V 0.032564 0.257781 58 V 0.036228 0.299076 59 V 0.037294 0.427296 60 V 0.046237 0.395605 61 V 0.056289 0.298897 62 V 0.061330 0.285706 63 V 0.063380 0.368042 64 V 0.066885 0.306763 65 V 0.074472 0.444394 66 V 0.085840 0.536576 67 V 0.092583 0.333317 68 V 0.099930 0.429528 69 V 0.100406 0.364099 70 V 0.103102 0.437536 71 V 0.116632 0.494738 72 V 0.122900 0.416016 73 V 0.131285 0.519880 74 V 0.133186 1.018792 75 V 0.144627 0.479613 76 V 0.148743 0.635719 77 V 0.149547 0.503888 78 V 0.155361 0.473765 79 V 0.157998 0.657294 80 V 0.168016 0.536680 81 V 0.168987 0.604448 82 V 0.169445 0.756651 83 V 0.186280 0.596864 84 V 0.190891 0.880066 85 V 0.199725 0.847118 86 V 0.201477 0.743185 87 V 0.214731 0.976108 88 V 0.215552 0.750418 89 V 0.217959 0.678607 90 V 0.223095 0.570779 91 V 0.226685 0.840607 92 V 0.237626 0.684561 93 V 0.241862 0.726270 94 V 0.252240 0.984194 95 V 0.256019 0.754403 96 V 0.261487 1.001186 97 V 0.270257 1.198246 98 V 0.279794 0.816724 99 V 0.292751 1.216829 100 V 0.293249 0.736140 101 V 0.301186 1.040854 102 V 0.308470 1.201755 103 V 0.320057 1.456165 104 V 0.326610 0.867912 105 V 0.328765 1.520070 106 V 0.338373 1.516802 107 V 0.351685 1.615460 108 V 0.373090 0.932130 109 V 0.391306 1.592750 110 V 0.399959 1.259578 111 V 0.408891 1.102431 112 V 0.414923 1.591166 113 V 0.418134 1.501475 114 V 0.430091 1.589711 115 V 0.447299 1.756462 116 V 0.463440 1.528058 117 V 0.473738 1.575100 118 V 0.498645 1.625244 119 V 0.498724 1.354301 120 V 0.501821 1.604420 121 V 0.520375 1.369926 122 V 0.522358 1.717646 123 V 0.530212 1.408335 124 V 0.541037 1.534736 125 V 0.544093 2.122762 126 V 0.552791 1.410092 127 V 0.560445 1.759745 128 V 0.567292 1.404286 129 V 0.587635 1.467780 130 V 0.591867 1.640944 131 V 0.599640 1.839722 132 V 0.605476 1.533117 133 V 0.613056 1.922963 134 V 0.620853 2.084486 135 V 0.627854 1.436094 136 V 0.643686 2.044518 137 V 0.653767 1.856874 138 V 0.655788 1.541481 139 V 0.677267 1.968639 140 V 0.681190 1.496858 141 V 0.683151 1.643480 142 V 0.687974 2.450140 143 V 0.705304 1.781190 144 V 0.723483 1.407569 145 V 0.734756 1.443119 146 V 0.745860 1.824993 147 V 0.761707 1.942102 148 V 0.770308 2.087296 149 V 0.781547 2.307483 150 V 0.793801 2.074628 151 V 0.800634 1.556883 152 V 0.806728 2.012375 153 V 0.813625 2.096659 154 V 0.817958 1.575922 155 V 0.829339 1.812977 156 V 0.841196 1.737379 157 V 0.867220 1.892888 158 V 0.886131 1.599160 159 V 0.889404 1.915259 160 V 0.906066 1.956643 161 V 0.935779 2.172459 162 V 0.988781 2.128666 163 V 0.996435 1.622660 164 V 1.003288 2.104858 165 V 1.031214 1.935114 166 V 1.048639 1.646184 167 V 1.054442 2.184863 168 V 1.092748 1.894730 169 V 1.103970 2.120588 170 V 1.105977 1.973653 171 V 1.129984 1.781778 172 V 1.138111 2.078334 173 V 1.155859 1.973350 174 V 1.161876 2.203070 175 V 1.171358 2.206931 176 V 1.193591 1.906617 177 V 1.208554 2.231762 178 V 1.225500 2.416238 179 V 1.242571 1.997504 180 V 1.264266 2.578563 181 V 1.288044 2.577440 182 V 1.291442 2.414406 183 V 1.293853 2.127144 184 V 1.311256 2.527013 185 V 1.317403 2.220884 186 V 1.317763 2.493352 187 V 1.331422 2.517929 188 V 1.347373 2.560545 189 V 1.396437 2.603160 190 V 1.437625 2.100723 191 V 1.456331 3.211520 192 V 1.480207 2.608706 193 V 1.504261 3.001013 194 V 1.527490 2.993393 195 V 1.538738 2.894535 196 V 1.573823 2.828346 197 V 1.598223 2.222097 198 V 1.633136 2.401480 199 V 1.658374 2.912019 200 V 1.682963 3.091434 201 V 1.696995 2.506337 202 V 1.700677 3.173004 203 V 1.750653 2.996156 204 V 1.776003 3.694589 205 V 1.794244 2.799418 206 V 1.814445 6.346188 207 V 1.823006 3.527674 208 V 1.842414 4.252660 209 V 1.882483 4.407808 210 V 1.887250 4.552375 211 V 1.925446 5.099353 212 V 1.939980 3.447750 213 V 1.961706 3.710296 214 V 1.970645 4.389464 215 V 1.979885 3.671372 216 V 2.017845 5.864510 217 V 2.101699 4.851951 218 V 2.111819 3.359171 219 V 2.137745 5.335101 220 V 2.185874 5.074023 221 V 2.221349 3.758277 222 V 2.235939 4.476276 223 V 2.241059 4.649749 224 V 2.272102 4.585807 225 V 2.309566 5.151147 226 V 2.341944 4.633032 227 V 2.369178 3.200066 228 V 2.402025 4.236260 229 V 2.458388 4.059137 230 V 2.481646 3.746153 231 V 2.545637 4.605087 232 V 2.572673 4.157278 233 V 2.606879 5.511529 234 V 2.622149 4.113991 235 V 2.634780 5.002132 236 V 2.637261 4.187615 237 V 2.699677 4.311916 238 V 2.722446 4.415846 239 V 2.737668 4.197758 240 V 2.760236 4.164334 241 V 2.782640 5.955126 242 V 2.790683 4.567712 243 V 2.797663 6.195801 244 V 2.812751 4.724501 245 V 2.823010 6.276712 246 V 2.857580 6.164748 247 V 2.918041 6.117415 248 V 2.959732 5.056058 249 V 2.999905 5.089794 250 V 3.043009 5.046257 251 V 3.065293 6.005482 252 V 3.079357 5.606120 253 V 3.083102 5.591404 254 V 3.130212 5.735839 255 V 3.133849 5.382689 256 V 3.165937 5.449838 257 V 3.184752 5.072327 258 V 3.188312 5.638815 259 V 3.261162 6.157633 260 V 3.261607 4.969034 261 V 3.279371 5.042519 262 V 3.305529 5.897474 263 V 3.322820 5.084428 264 V 3.332978 5.724163 265 V 3.348074 5.049507 266 V 3.372278 6.385155 267 V 3.377302 5.110910 268 V 3.399450 6.137989 269 V 3.430397 6.241458 270 V 3.449469 5.936075 271 V 3.456331 5.207107 272 V 3.476064 6.230148 273 V 3.504139 6.330786 274 V 3.527471 5.288969 275 V 3.551640 5.815193 276 V 3.558424 5.320967 277 V 3.569044 5.812771 278 V 3.580256 5.327678 279 V 3.599146 5.377452 280 V 3.601579 6.406555 281 V 3.620732 5.372963 282 V 3.646007 6.099182 283 V 3.659884 6.384018 284 V 3.668479 5.392176 285 V 3.724065 6.022226 286 V 3.755003 5.548764 287 V 3.767878 6.261405 288 V 3.780520 6.164230 289 V 3.854704 6.122004 290 V 3.873662 6.081934 291 V 3.891224 6.145207 292 V 3.905274 6.384432 293 V 3.923001 6.119598 294 V 3.966804 6.319039 295 V 4.019575 6.226399 296 V 4.069307 6.234615 297 V 4.115882 6.652380 298 V 4.150276 6.350205 299 V 4.186371 6.230648 300 V 4.291562 6.604466 301 V 4.360190 6.954548 302 V 4.461748 6.804168 303 V 4.560360 7.147756 304 V 4.647673 7.300006 305 V 4.765373 7.664858 306 V 4.888839 8.143147 307 V 5.070974 11.819985 308 V 5.262391 8.405398 309 V 5.389808 11.747507 310 V 6.043252 12.296629 311 V 6.185486 20.515173 312 V 6.237281 20.529736 313 V 6.244069 20.525673 314 V 6.403043 20.408598 315 V 6.418916 22.280427 316 V 6.807370 10.209263 317 V 6.867380 10.421257 318 V 6.975623 28.685213 319 V 7.043909 10.458541 320 V 7.242427 10.726623 321 V 7.289239 10.687315 322 V 7.555882 30.997693 323 V 7.688490 31.078631 324 V 7.866938 31.238522 325 V 23.623830 60.264700 326 V 23.924075 60.320747 327 V 23.984967 60.368112 328 V 23.994653 60.376189 329 V 24.070545 60.394087 330 V 24.101029 60.448460 331 V 24.136509 60.466908 332 V 24.178051 60.486829 333 V 48.108591 178.545323 334 V 50.042439 123.680086 335 V 289.763538 757.825626 336 V 289.898354 757.935264 337 V 290.096246 758.101851 338 V 1020.948643 2598.765270 Total kinetic energy from orbitals= 2.954146613070D+03 ******************************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: C8H7OBr 3'-bromoacetphenone conf 1 Storage needed: 344408 in NPA, 458332 in NBO ( 104855985 available) GSVD: LWork= 47274 too small for GESVD, short by 85037 words or 85037 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.04408 2 C 1 S Val( 2S) 1.11464 -0.28000 3 C 1 S Ryd( 3S) 0.00048 0.81952 4 C 1 S Ryd( 4S) 0.00022 1.07831 5 C 1 S Ryd( 5S) 0.00000 23.22052 6 C 1 px Val( 2p) 1.17946 -0.11827 7 C 1 px Ryd( 4p) 0.00204 0.67823 8 C 1 px Ryd( 3p) 0.00012 0.39209 9 C 1 px Ryd( 5p) 0.00003 2.95300 10 C 1 py Val( 2p) 1.15661 -0.12192 11 C 1 py Ryd( 4p) 0.00167 0.75214 12 C 1 py Ryd( 3p) 0.00031 0.31578 13 C 1 py Ryd( 5p) 0.00009 2.91189 14 C 1 pz Val( 2p) 1.20703 -0.12154 15 C 1 pz Ryd( 4p) 0.00014 0.58300 16 C 1 pz Ryd( 3p) 0.00003 0.28127 17 C 1 pz Ryd( 5p) 0.00003 2.94986 18 C 1 dxy Ryd( 3d) 0.00166 1.79632 19 C 1 dxy Ryd( 4d) 0.00012 3.22581 20 C 1 dxz Ryd( 3d) 0.00154 1.60848 21 C 1 dxz Ryd( 4d) 0.00005 3.13396 22 C 1 dyz Ryd( 3d) 0.00041 1.26799 23 C 1 dyz Ryd( 4d) 0.00010 2.78708 24 C 1 dx2y2 Ryd( 3d) 0.00089 1.53573 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.10167 26 C 1 dz2 Ryd( 3d) 0.00120 1.63808 27 C 1 dz2 Ryd( 4d) 0.00004 3.14802 28 C 2 S Cor( 1S) 1.99929 -10.14973 29 C 2 S Val( 2S) 0.84675 -0.16928 30 C 2 S Ryd( 3S) 0.00407 0.91070 31 C 2 S Ryd( 4S) 0.00015 1.90128 32 C 2 S Ryd( 5S) 0.00004 21.35191 33 C 2 px Val( 2p) 0.81983 -0.02446 34 C 2 px Ryd( 4p) 0.01722 1.13345 35 C 2 px Ryd( 3p) 0.00045 0.53144 36 C 2 px Ryd( 5p) 0.00009 2.74767 37 C 2 py Val( 2p) 1.00374 -0.06442 38 C 2 py Ryd( 4p) 0.00381 1.38832 39 C 2 py Ryd( 3p) 0.00056 0.50400 40 C 2 py Ryd( 5p) 0.00020 2.37564 41 C 2 pz Val( 2p) 0.72983 -0.12687 42 C 2 pz Ryd( 4p) 0.00081 0.71474 43 C 2 pz Ryd( 3p) 0.00042 0.38278 44 C 2 pz Ryd( 5p) 0.00019 2.49701 45 C 2 dxy Ryd( 3d) 0.00186 3.34023 46 C 2 dxy Ryd( 4d) 0.00006 3.42864 47 C 2 dxz Ryd( 4d) 0.00117 2.87713 48 C 2 dxz Ryd( 3d) 0.00007 2.51131 49 C 2 dyz Ryd( 4d) 0.00044 2.64646 50 C 2 dyz Ryd( 3d) 0.00009 2.37917 51 C 2 dx2y2 Ryd( 4d) 0.00115 3.34238 52 C 2 dx2y2 Ryd( 3d) 0.00004 3.14724 53 C 2 dz2 Ryd( 4d) 0.00021 2.91312 54 C 2 dz2 Ryd( 3d) 0.00012 2.71343 55 C 3 S Cor( 1S) 1.99892 -10.06095 56 C 3 S Val( 2S) 0.90911 -0.16669 57 C 3 S Ryd( 3S) 0.00118 1.10850 58 C 3 S Ryd( 4S) 0.00013 2.09960 59 C 3 S Ryd( 5S) 0.00001 20.46105 60 C 3 px Val( 2p) 1.08472 -0.08191 61 C 3 px Ryd( 4p) 0.00579 1.29264 62 C 3 px Ryd( 3p) 0.00026 0.69504 63 C 3 px Ryd( 5p) 0.00015 3.43552 64 C 3 py Val( 2p) 1.09272 -0.09286 65 C 3 py Ryd( 4p) 0.00651 1.23779 66 C 3 py Ryd( 3p) 0.00019 0.79448 67 C 3 py Ryd( 5p) 0.00013 3.32880 68 C 3 pz Val( 2p) 1.02839 -0.13169 69 C 3 pz Ryd( 4p) 0.00060 0.58396 70 C 3 pz Ryd( 3p) 0.00025 0.57954 71 C 3 pz Ryd( 5p) 0.00003 2.56766 72 C 3 dxy Ryd( 3d) 0.00075 2.02778 73 C 3 dxy Ryd( 4d) 0.00072 3.73805 74 C 3 dxz Ryd( 3d) 0.00031 1.15527 75 C 3 dxz Ryd( 4d) 0.00020 3.31190 76 C 3 dyz Ryd( 3d) 0.00025 1.09544 77 C 3 dyz Ryd( 4d) 0.00017 3.29817 78 C 3 dx2y2 Ryd( 3d) 0.00106 2.08559 79 C 3 dx2y2 Ryd( 4d) 0.00075 3.71220 80 C 3 dz2 Ryd( 3d) 0.00120 1.54679 81 C 3 dz2 Ryd( 4d) 0.00004 3.46476 82 C 4 S Cor( 1S) 1.99887 -10.05287 83 C 4 S Val( 2S) 0.93582 -0.17943 84 C 4 S Ryd( 4S) 0.00169 1.09727 85 C 4 S Ryd( 3S) 0.00018 0.88791 86 C 4 S Ryd( 5S) 0.00002 21.90420 87 C 4 px Val( 2p) 1.11938 -0.08414 88 C 4 px Ryd( 4p) 0.00654 0.92997 89 C 4 px Ryd( 3p) 0.00023 0.67452 90 C 4 px Ryd( 5p) 0.00018 3.41390 91 C 4 py Val( 2p) 1.15089 -0.10615 92 C 4 py Ryd( 4p) 0.00387 1.01872 93 C 4 py Ryd( 3p) 0.00030 0.58869 94 C 4 py Ryd( 5p) 0.00010 3.43129 95 C 4 pz Val( 2p) 0.97718 -0.13767 96 C 4 pz Ryd( 4p) 0.00115 0.48978 97 C 4 pz Ryd( 3p) 0.00053 0.34697 98 C 4 pz Ryd( 5p) 0.00001 2.79023 99 C 4 dxy Ryd( 3d) 0.00087 2.17031 100 C 4 dxy Ryd( 4d) 0.00070 3.57752 101 C 4 dxz Ryd( 3d) 0.00036 1.47577 102 C 4 dxz Ryd( 4d) 0.00008 2.90067 103 C 4 dyz Ryd( 3d) 0.00039 1.44645 104 C 4 dyz Ryd( 4d) 0.00010 2.87628 105 C 4 dx2y2 Ryd( 3d) 0.00131 2.13324 106 C 4 dx2y2 Ryd( 4d) 0.00013 3.50323 107 C 4 dz2 Ryd( 3d) 0.00148 1.82862 108 C 4 dz2 Ryd( 4d) 0.00010 3.21808 109 C 5 S Cor( 1S) 1.99858 -10.11675 110 C 5 S Val( 2S) 0.95071 -0.24341 111 C 5 S Ryd( 4S) 0.00166 1.04723 112 C 5 S Ryd( 3S) 0.00020 0.92872 113 C 5 S Ryd( 5S) 0.00001 22.37364 114 C 5 px Val( 2p) 0.97693 -0.18532 115 C 5 px Ryd( 4p) 0.00719 0.89712 116 C 5 px Ryd( 3p) 0.00015 0.85761 117 C 5 px Ryd( 5p) 0.00016 3.30217 118 C 5 py Val( 2p) 1.07845 -0.09762 119 C 5 py Ryd( 4p) 0.00624 0.71696 120 C 5 py Ryd( 3p) 0.00023 0.57586 121 C 5 py Ryd( 5p) 0.00011 3.50640 122 C 5 pz Val( 2p) 1.07224 -0.16260 123 C 5 pz Ryd( 4p) 0.00119 0.52308 124 C 5 pz Ryd( 3p) 0.00028 0.45240 125 C 5 pz Ryd( 5p) 0.00003 2.64925 126 C 5 dxy Ryd( 3d) 0.00149 1.69436 127 C 5 dxy Ryd( 4d) 0.00046 3.72260 128 C 5 dxz Ryd( 3d) 0.00151 0.93844 129 C 5 dxz Ryd( 4d) 0.00018 3.31293 130 C 5 dyz Ryd( 3d) 0.00021 1.09282 131 C 5 dyz Ryd( 4d) 0.00023 3.32764 132 C 5 dx2y2 Ryd( 3d) 0.00235 1.77390 133 C 5 dx2y2 Ryd( 4d) 0.00056 3.68794 134 C 5 dz2 Ryd( 3d) 0.00319 1.45162 135 C 5 dz2 Ryd( 4d) 0.00014 3.51046 136 C 6 S Cor( 1S) 1.99893 -10.05395 137 C 6 S Val( 2S) 0.94823 -0.18769 138 C 6 S Ryd( 3S) 0.00165 0.98588 139 C 6 S Ryd( 4S) 0.00018 0.98883 140 C 6 S Ryd( 5S) 0.00001 21.77757 141 C 6 px Val( 2p) 1.08545 -0.08733 142 C 6 px Ryd( 4p) 0.00609 0.83100 143 C 6 px Ryd( 3p) 0.00032 0.47982 144 C 6 px Ryd( 5p) 0.00021 3.47035 145 C 6 py Val( 2p) 1.17847 -0.09857 146 C 6 py Ryd( 4p) 0.00612 0.97282 147 C 6 py Ryd( 3p) 0.00022 0.42970 148 C 6 py Ryd( 5p) 0.00004 3.41500 149 C 6 pz Val( 2p) 0.97121 -0.13484 150 C 6 pz Ryd( 4p) 0.00106 0.48182 151 C 6 pz Ryd( 3p) 0.00035 0.28582 152 C 6 pz Ryd( 5p) 0.00002 2.77303 153 C 6 dxy Ryd( 3d) 0.00110 2.07824 154 C 6 dxy Ryd( 4d) 0.00054 3.38992 155 C 6 dxz Ryd( 3d) 0.00024 1.51786 156 C 6 dxz Ryd( 4d) 0.00011 2.87209 157 C 6 dyz Ryd( 3d) 0.00046 1.44059 158 C 6 dyz Ryd( 4d) 0.00007 2.81307 159 C 6 dx2y2 Ryd( 3d) 0.00122 2.19650 160 C 6 dx2y2 Ryd( 4d) 0.00033 3.47239 161 C 6 dz2 Ryd( 3d) 0.00143 1.82664 162 C 6 dz2 Ryd( 4d) 0.00008 3.13434 163 C 7 S Cor( 1S) 1.99915 -10.05420 164 C 7 S Val( 2S) 0.94974 -0.18897 165 C 7 S Ryd( 4S) 0.00115 1.38648 166 C 7 S Ryd( 3S) 0.00012 0.86934 167 C 7 S Ryd( 5S) 0.00001 20.94357 168 C 7 px Val( 2p) 1.09674 -0.07341 169 C 7 px Ryd( 4p) 0.00517 0.95020 170 C 7 px Ryd( 3p) 0.00035 0.39085 171 C 7 px Ryd( 5p) 0.00015 3.40551 172 C 7 py Val( 2p) 1.13271 -0.07573 173 C 7 py Ryd( 4p) 0.00589 1.00847 174 C 7 py Ryd( 3p) 0.00031 0.38485 175 C 7 py Ryd( 5p) 0.00013 3.41449 176 C 7 pz Val( 2p) 0.98774 -0.13186 177 C 7 pz Ryd( 4p) 0.00073 0.51662 178 C 7 pz Ryd( 3p) 0.00031 0.32477 179 C 7 pz Ryd( 5p) 0.00002 2.69764 180 C 7 dxy Ryd( 3d) 0.00073 2.24597 181 C 7 dxy Ryd( 4d) 0.00089 3.61521 182 C 7 dxz Ryd( 3d) 0.00029 1.33551 183 C 7 dxz Ryd( 4d) 0.00009 3.04192 184 C 7 dyz Ryd( 3d) 0.00032 1.30972 185 C 7 dyz Ryd( 4d) 0.00007 3.02557 186 C 7 dx2y2 Ryd( 3d) 0.00079 2.03699 187 C 7 dx2y2 Ryd( 4d) 0.00043 3.55270 188 C 7 dz2 Ryd( 3d) 0.00132 1.77784 189 C 7 dz2 Ryd( 4d) 0.00006 3.30288 190 C 8 S Cor( 1S) 1.99906 -10.04647 191 C 8 S Val( 2S) 0.94507 -0.17741 192 C 8 S Ryd( 3S) 0.00147 1.00077 193 C 8 S Ryd( 4S) 0.00012 1.22111 194 C 8 S Ryd( 5S) 0.00002 21.39172 195 C 8 px Val( 2p) 1.18694 -0.07649 196 C 8 px Ryd( 4p) 0.00685 1.07605 197 C 8 px Ryd( 3p) 0.00026 0.42657 198 C 8 px Ryd( 5p) 0.00005 3.49238 199 C 8 py Val( 2p) 1.06095 -0.06486 200 C 8 py Ryd( 4p) 0.00455 0.96952 201 C 8 py Ryd( 3p) 0.00047 0.58874 202 C 8 py Ryd( 5p) 0.00022 3.44513 203 C 8 pz Val( 2p) 0.94222 -0.12470 204 C 8 pz Ryd( 4p) 0.00078 0.52165 205 C 8 pz Ryd( 3p) 0.00040 0.30025 206 C 8 pz Ryd( 5p) 0.00002 2.77727 207 C 8 dxy Ryd( 3d) 0.00090 2.07998 208 C 8 dxy Ryd( 4d) 0.00047 3.56237 209 C 8 dxz Ryd( 3d) 0.00047 1.33237 210 C 8 dxz Ryd( 4d) 0.00004 2.94701 211 C 8 dyz Ryd( 3d) 0.00018 1.42173 212 C 8 dyz Ryd( 4d) 0.00015 3.04227 213 C 8 dx2y2 Ryd( 3d) 0.00069 2.23514 214 C 8 dx2y2 Ryd( 4d) 0.00068 3.62909 215 C 8 dz2 Ryd( 3d) 0.00137 1.81116 216 C 8 dz2 Ryd( 4d) 0.00007 3.30275 217 H 9 S Val( 1S) 0.76355 0.05246 218 H 9 S Ryd( 2S) 0.00098 1.32619 219 H 9 S Ryd( 3S) 0.00017 1.68605 220 H 9 px Ryd( 2p) 0.00040 2.90640 221 H 9 py Ryd( 2p) 0.00010 2.60424 222 H 9 pz Ryd( 2p) 0.00019 1.92550 223 H 10 S Val( 1S) 0.78466 0.03119 224 H 10 S Ryd( 2S) 0.00057 1.04967 225 H 10 S Ryd( 3S) 0.00016 1.96958 226 H 10 px Ryd( 2p) 0.00020 2.67726 227 H 10 py Ryd( 2p) 0.00026 2.73672 228 H 10 pz Ryd( 2p) 0.00020 1.89734 229 H 11 S Val( 1S) 0.77398 0.02994 230 H 11 S Ryd( 2S) 0.00072 1.07262 231 H 11 S Ryd( 3S) 0.00018 1.91327 232 H 11 px Ryd( 2p) 0.00009 2.56292 233 H 11 py Ryd( 2p) 0.00036 2.86133 234 H 11 pz Ryd( 2p) 0.00022 1.89121 235 Br 12 S Cor( 1S) 2.00000 -481.32802 236 Br 12 S Cor( 2S) 2.00000 -60.73339 237 Br 12 S Cor( 3S) 1.99977 -11.55647 238 Br 12 S Val( 4S) 1.86617 -1.05893 239 Br 12 S Ryd( 6S) 0.00240 0.78133 240 Br 12 S Ryd( 5S) 0.00014 0.38917 241 Br 12 S Ryd( 7S) 0.00000 15.06104 242 Br 12 S Ryd( 8S) 0.00000 102.66088 243 Br 12 S Ryd( 9S) 0.00000 957.49056 244 Br 12 px Cor( 2p) 2.00000 -56.05698 245 Br 12 px Cor( 3p) 1.99986 -6.76821 246 Br 12 px Val( 4p) 1.16020 -0.25475 247 Br 12 px Ryd( 5p) 0.00423 0.42593 248 Br 12 px Ryd( 6p) 0.00007 0.42858 249 Br 12 px Ryd( 7p) 0.00002 2.23300 250 Br 12 px Ryd( 8p) 0.00000 12.13503 251 Br 12 px Ryd( 9p) 0.00000 285.04438 252 Br 12 py Cor( 2p) 2.00000 -56.05334 253 Br 12 py Cor( 3p) 1.99998 -6.75924 254 Br 12 py Val( 4p) 1.95094 -0.30655 255 Br 12 py Ryd( 5p) 0.00163 0.45452 256 Br 12 py Ryd( 6p) 0.00006 0.48122 257 Br 12 py Ryd( 7p) 0.00001 1.97831 258 Br 12 py Ryd( 8p) 0.00000 12.06877 259 Br 12 py Ryd( 9p) 0.00000 285.03525 260 Br 12 pz Cor( 2p) 2.00000 -56.05331 261 Br 12 pz Cor( 3p) 1.99999 -6.75923 262 Br 12 pz Val( 4p) 1.93771 -0.30682 263 Br 12 pz Ryd( 5p) 0.00131 0.43072 264 Br 12 pz Ryd( 6p) 0.00007 0.43573 265 Br 12 pz Ryd( 7p) 0.00001 1.86294 266 Br 12 pz Ryd( 8p) 0.00000 12.03350 267 Br 12 pz Ryd( 9p) 0.00000 285.03028 268 Br 12 dxy Cor( 3d) 1.99990 -2.63942 269 Br 12 dxy Ryd( 4d) 0.00051 1.20604 270 Br 12 dxy Ryd( 5d) 0.00004 1.82564 271 Br 12 dxy Ryd( 6d) 0.00000 6.32932 272 Br 12 dxz Cor( 3d) 1.99994 -2.63934 273 Br 12 dxz Ryd( 4d) 0.00212 0.93262 274 Br 12 dxz Ryd( 5d) 0.00014 1.57023 275 Br 12 dxz Ryd( 6d) 0.00000 6.21787 276 Br 12 dyz Cor( 3d) 1.99999 -2.62982 277 Br 12 dyz Ryd( 4d) 0.00014 0.80902 278 Br 12 dyz Ryd( 5d) 0.00004 1.38338 279 Br 12 dyz Ryd( 6d) 0.00000 6.17873 280 Br 12 dx2y2 Cor( 3d) 1.99976 -2.63931 281 Br 12 dx2y2 Ryd( 4d) 0.00110 1.43256 282 Br 12 dx2y2 Ryd( 5d) 0.00014 1.90764 283 Br 12 dx2y2 Ryd( 6d) 0.00000 6.35026 284 Br 12 dz2 Cor( 3d) 1.99989 -2.63291 285 Br 12 dz2 Ryd( 4d) 0.00039 1.06021 286 Br 12 dz2 Ryd( 5d) 0.00010 1.66276 287 Br 12 dz2 Ryd( 6d) 0.00000 6.24827 288 H 13 S Val( 1S) 0.77302 0.02745 289 H 13 S Ryd( 2S) 0.00089 1.19971 290 H 13 S Ryd( 3S) 0.00017 1.75525 291 H 13 px Ryd( 2p) 0.00022 2.71953 292 H 13 py Ryd( 2p) 0.00023 2.79291 293 H 13 pz Ryd( 2p) 0.00023 1.89907 294 O 14 S Cor( 1S) 1.99976 -18.85488 295 O 14 S Val( 2S) 1.69319 -0.89865 296 O 14 S Ryd( 4S) 0.00065 1.78408 297 O 14 S Ryd( 3S) 0.00012 1.24162 298 O 14 S Ryd( 5S) 0.00000 49.50874 299 O 14 px Val( 2p) 1.59587 -0.31518 300 O 14 px Ryd( 3p) 0.00082 0.62477 301 O 14 px Ryd( 4p) 0.00010 1.31698 302 O 14 px Ryd( 5p) 0.00007 5.46614 303 O 14 py Val( 2p) 1.87875 -0.27404 304 O 14 py Ryd( 3p) 0.00501 0.82643 305 O 14 py Ryd( 4p) 0.00006 1.08163 306 O 14 py Ryd( 5p) 0.00001 5.11898 307 O 14 pz Val( 2p) 1.36236 -0.25834 308 O 14 pz Ryd( 3p) 0.00087 0.55435 309 O 14 pz Ryd( 4p) 0.00004 0.94780 310 O 14 pz Ryd( 5p) 0.00001 4.95916 311 O 14 dxy Ryd( 3d) 0.00549 1.86731 312 O 14 dxy Ryd( 4d) 0.00008 7.00868 313 O 14 dxz Ryd( 3d) 0.00529 1.61264 314 O 14 dxz Ryd( 4d) 0.00002 6.86645 315 O 14 dyz Ryd( 3d) 0.00021 1.49947 316 O 14 dyz Ryd( 4d) 0.00000 6.73049 317 O 14 dx2y2 Ryd( 3d) 0.00612 1.98779 318 O 14 dx2y2 Ryd( 4d) 0.00003 6.98614 319 O 14 dz2 Ryd( 3d) 0.00203 1.74537 320 O 14 dz2 Ryd( 4d) 0.00001 6.87175 321 H 15 S Val( 1S) 0.76763 0.03291 322 H 15 S Ryd( 2S) 0.00134 0.94570 323 H 15 S Ryd( 3S) 0.00009 1.81666 324 H 15 px Ryd( 2p) 0.00016 2.20824 325 H 15 py Ryd( 2p) 0.00021 2.65061 326 H 15 pz Ryd( 2p) 0.00012 1.88880 327 H 16 S Val( 1S) 0.77673 0.00876 328 H 16 S Ryd( 2S) 0.00084 0.65119 329 H 16 S Ryd( 3S) 0.00009 2.16003 330 H 16 px Ryd( 2p) 0.00015 2.24883 331 H 16 py Ryd( 2p) 0.00013 1.97387 332 H 16 pz Ryd( 2p) 0.00018 2.49527 333 H 17 S Val( 1S) 0.77673 0.00876 334 H 17 S Ryd( 2S) 0.00084 0.65119 335 H 17 S Ryd( 3S) 0.00009 2.16003 336 H 17 px Ryd( 2p) 0.00015 2.24883 337 H 17 py Ryd( 2p) 0.00013 1.97387 338 H 17 pz Ryd( 2p) 0.00018 2.49527 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 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 8 Population inversion found on atom Br 12 Population inversion found on atom O 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66832 1.99928 4.65774 0.01130 6.66832 C 2 0.56736 1.99929 3.40015 0.03321 5.43264 C 3 -0.13454 1.99892 4.11493 0.02069 6.13454 C 4 -0.20246 1.99887 4.18327 0.02033 6.20246 C 5 -0.10467 1.99858 4.07833 0.02776 6.10467 C 6 -0.20416 1.99893 4.18336 0.02187 6.20416 C 7 -0.18541 1.99915 4.16692 0.01934 6.18541 C 8 -0.15447 1.99906 4.13519 0.02022 6.15447 H 9 0.23460 0.00000 0.76355 0.00184 0.76540 H 10 0.21395 0.00000 0.78466 0.00139 0.78605 H 11 0.22446 0.00000 0.77398 0.00156 0.77554 Br 12 0.07119 27.99909 6.91502 0.01470 34.92881 H 13 0.22524 0.00000 0.77302 0.00175 0.77476 O 14 -0.55696 1.99976 6.53017 0.02703 8.55696 H 15 0.23045 0.00000 0.76763 0.00191 0.76955 H 16 0.22187 0.00000 0.77673 0.00140 0.77813 H 17 0.22187 0.00000 0.77673 0.00140 0.77813 ======================================================================= * Total * -0.00000 45.99091 51.78137 0.22772 98.00000 Natural Population -------------------------------------------------------- Core 45.99091 ( 99.9802% of 46) Valence 51.78137 ( 99.5796% of 52) Natural Minimal Basis 97.77228 ( 99.7676% of 98) Natural Rydberg Basis 0.22772 ( 0.2324% of 98) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.85)2p( 2.55)4p( 0.02) C 3 [core]2S( 0.91)2p( 3.21)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.13)3d( 0.01)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.19)4p( 0.01) H 9 1S( 0.76) H 10 1S( 0.78) H 11 1S( 0.77) Br 12 [core]4S( 1.87)4p( 5.05)5p( 0.01) H 13 1S( 0.77) O 14 [core]2S( 1.69)2p( 4.84)3p( 0.01)3d( 0.02) H 15 1S( 0.77) H 16 1S( 0.78) H 17 1S( 0.78) 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 94.07802 3.92198 23 19 0 7 5 5 0.46 2(2) 1.90 94.07802 3.92198 23 19 0 7 5 5 0.46 3(1) 1.80 94.46510 3.53490 23 18 0 8 3 4 0.46 4(2) 1.80 94.46510 3.53490 23 18 0 8 3 4 0.46 5(1) 1.70 94.46510 3.53490 23 18 0 8 3 4 0.46 6(2) 1.70 94.46510 3.53490 23 18 0 8 3 4 0.46 7(1) 1.60 96.33325 1.66675 23 21 0 5 0 4 0.41 8(2) 1.60 96.30002 1.69998 23 21 0 5 0 4 0.46 9(3) 1.60 95.72472 2.27528 23 20 0 6 1 4 0.41 10(4) 1.60 96.30002 1.69998 23 21 0 5 0 4 0.46 11(5) 1.60 95.72472 2.27528 23 20 0 6 1 4 0.41 12(6) 1.60 96.30002 1.69998 23 21 0 5 0 4 0.46 13(7) 1.60 95.72472 2.27528 23 20 0 6 1 4 0.41 14(8) 1.60 96.30002 1.69998 23 21 0 5 0 4 0.46 15(9) 1.60 95.72472 2.27528 23 20 0 6 1 4 0.41 16(1) 1.50 96.33325 1.66675 23 21 0 5 0 4 0.41 17(2) 1.50 96.30002 1.69998 23 21 0 5 0 4 0.46 18(3) 1.50 95.72472 2.27528 23 20 0 6 1 4 0.41 19(4) 1.50 96.30002 1.69998 23 21 0 5 0 4 0.46 20(5) 1.50 95.72472 2.27528 23 20 0 6 1 4 0.41 21(6) 1.50 96.30002 1.69998 23 21 0 5 0 4 0.46 22(7) 1.50 95.72472 2.27528 23 20 0 6 1 4 0.41 23(8) 1.50 96.30002 1.69998 23 21 0 5 0 4 0.46 24(9) 1.50 95.72472 2.27528 23 20 0 6 1 4 0.41 25(1) 1.60 96.33325 1.66675 23 21 0 5 0 4 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 45.99092 ( 99.980% of 46) Valence Lewis 50.34234 ( 96.812% of 52) ================== ============================ Total Lewis 96.33325 ( 98.299% of 98) ----------------------------------------------------- Valence non-Lewis 1.52745 ( 1.559% of 98) Rydberg non-Lewis 0.13930 ( 0.142% of 98) ================== ============================ Total non-Lewis 1.66675 ( 1.701% of 98) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98934) BD ( 1) C 1 - C 2 ( 50.84%) 0.7130* C 1 s( 28.19%)p 2.54( 71.66%)d 0.01( 0.14%) 0.0002 0.5309 0.0090 -0.0026 0.0004 -0.5195 0.0121 0.0063 0.0004 -0.6681 -0.0024 0.0123 0.0002 0.0000 0.0000 0.0000 0.0000 0.0322 -0.0016 -0.0000 0.0000 -0.0000 -0.0000 -0.0091 0.0008 -0.0175 -0.0003 ( 49.16%) 0.7011* C 2 s( 34.55%)p 1.89( 65.42%)d 0.00( 0.03%) -0.0001 0.5876 0.0156 -0.0026 0.0002 0.4905 0.0206 -0.0118 -0.0020 0.6426 -0.0077 -0.0029 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0006 -0.0043 0.0016 2. (1.98853) BD ( 1) C 1 - H 15 ( 61.51%) 0.7843* C 1 s( 24.62%)p 3.06( 75.31%)d 0.00( 0.07%) -0.0000 0.4962 -0.0044 0.0018 0.0003 -0.4488 -0.0147 0.0006 0.0002 0.7426 -0.0013 0.0079 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0191 -0.0070 -0.0000 0.0000 -0.0000 0.0000 -0.0081 -0.0011 -0.0153 -0.0019 ( 38.49%) 0.6204* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0004 0.0091 -0.0125 0.0000 3. (1.97208) BD ( 1) C 1 - H 16 ( 60.78%) 0.7796* C 1 s( 23.57%)p 3.24( 76.32%)d 0.00( 0.11%) -0.0001 0.4855 -0.0023 0.0012 -0.0003 0.5133 -0.0033 0.0013 -0.0005 -0.0140 -0.0158 0.0036 -0.0007 0.7066 0.0008 0.0018 0.0013 -0.0026 -0.0004 0.0247 0.0033 -0.0104 0.0044 0.0093 0.0008 0.0147 0.0029 ( 39.22%) 0.6262* H 16 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0001 -0.0086 -0.0005 -0.0122 4. (1.97208) BD ( 1) C 1 - H 17 ( 60.78%) 0.7796* C 1 s( 23.57%)p 3.24( 76.32%)d 0.00( 0.11%) -0.0001 0.4855 -0.0023 0.0012 -0.0003 0.5133 -0.0033 0.0013 -0.0005 -0.0140 -0.0158 0.0036 -0.0007 -0.7066 -0.0008 -0.0018 -0.0013 -0.0026 -0.0004 -0.0247 -0.0033 0.0104 -0.0044 0.0093 0.0008 0.0147 0.0029 ( 39.22%) 0.6262* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0001 -0.0086 -0.0005 0.0122 5. (1.97664) BD ( 1) C 2 - C 3 ( 47.65%) 0.6903* C 2 s( 34.69%)p 1.88( 65.26%)d 0.00( 0.05%) 0.0002 0.5889 0.0116 0.0048 0.0010 0.2845 0.0032 -0.0053 0.0003 -0.7559 -0.0116 0.0097 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0151 0.0025 -0.0042 0.0061 ( 52.35%) 0.7235* C 3 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.06%) -0.0001 0.5524 0.0057 0.0030 -0.0001 -0.2930 -0.0019 -0.0005 0.0008 0.7797 0.0199 -0.0055 -0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0124 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.0136 -0.0092 -0.0109 -0.0031 6. (1.99484) BD ( 1) C 2 - O 14 ( 34.41%) 0.5866* C 2 s( 30.66%)p 2.26( 69.24%)d 0.00( 0.11%) -0.0000 -0.5521 0.0416 0.0028 0.0024 0.8207 -0.0610 -0.0084 0.0003 -0.1207 0.0210 -0.0002 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0056 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0276 0.0055 0.0145 -0.0056 ( 65.59%) 0.8099* O 14 s( 42.79%)p 1.33( 56.75%)d 0.01( 0.46%) -0.0000 -0.6540 0.0097 0.0051 0.0001 -0.7443 0.0160 -0.0009 0.0013 0.1152 0.0004 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0186 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0568 -0.0038 0.0323 0.0021 7. (1.97208) BD ( 2) C 2 - O 14 ( 32.74%) 0.5722* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 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 0.9986 0.0264 0.0196 0.0160 0.0000 0.0000 -0.0369 -0.0054 0.0030 -0.0008 0.0000 0.0000 0.0000 0.0000 ( 67.26%) 0.8201* O 14 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9979 -0.0159 0.0035 -0.0027 0.0000 0.0000 0.0616 0.0004 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.96619) BD ( 1) C 3 - C 4 ( 50.28%) 0.7091* C 3 s( 34.68%)p 1.88( 65.24%)d 0.00( 0.08%) 0.0000 0.5888 -0.0069 -0.0021 -0.0003 0.7990 -0.0120 -0.0073 0.0011 -0.1167 -0.0165 0.0013 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0053 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0072 0.0142 -0.0228 -0.0000 ( 49.72%) 0.7051* C 4 s( 35.52%)p 1.81( 64.35%)d 0.00( 0.13%) -0.0003 0.5959 0.0054 -0.0043 0.0018 -0.7840 -0.0017 0.0133 -0.0039 0.1673 -0.0251 -0.0010 -0.0012 -0.0000 0.0000 -0.0000 0.0000 -0.0020 -0.0039 -0.0000 -0.0000 0.0000 0.0000 0.0218 0.0059 -0.0266 0.0059 9. (1.64371) BD ( 2) C 3 - C 4 ( 51.98%) 0.7210* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9998 0.0001 0.0154 0.0050 0.0000 0.0000 0.0090 0.0075 0.0010 -0.0056 0.0000 0.0000 0.0000 -0.0000 ( 48.02%) 0.6930* 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 0.0108 0.0198 0.0011 0.0000 -0.0000 -0.0164 -0.0040 -0.0078 0.0001 -0.0000 0.0000 -0.0000 -0.0000 10. (1.97290) BD ( 1) C 3 - C 8 ( 51.21%) 0.7156* C 3 s( 34.69%)p 1.88( 65.22%)d 0.00( 0.08%) -0.0000 0.5890 -0.0056 -0.0010 0.0004 -0.5240 0.0194 0.0031 0.0007 -0.6142 -0.0040 0.0052 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0089 0.0146 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0021 -0.0223 -0.0003 ( 48.79%) 0.6985* C 8 s( 34.88%)p 1.86( 65.01%)d 0.00( 0.11%) 0.0001 0.5905 -0.0066 -0.0010 0.0010 0.4989 0.0150 -0.0091 0.0028 0.6327 -0.0216 -0.0094 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0169 0.0106 -0.0000 -0.0000 -0.0000 -0.0000 0.0021 -0.0032 -0.0263 0.0042 11. (1.97903) BD ( 1) C 4 - C 5 ( 50.09%) 0.7077* C 4 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.12%) -0.0000 0.5973 0.0213 0.0031 -0.0003 0.2960 -0.0426 0.0004 -0.0013 -0.7429 0.0009 0.0105 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0081 -0.0000 -0.0000 0.0000 0.0000 -0.0195 -0.0050 -0.0251 0.0034 ( 49.91%) 0.7065* C 5 s( 39.21%)p 1.55( 60.70%)d 0.00( 0.10%) 0.0000 0.6260 -0.0126 0.0022 0.0005 -0.2018 -0.0188 -0.0035 -0.0044 0.7520 -0.0197 0.0069 0.0011 -0.0000 -0.0000 0.0000 -0.0000 -0.0141 -0.0077 -0.0000 0.0000 0.0000 0.0000 -0.0035 -0.0131 -0.0226 -0.0028 12. (1.97626) BD ( 1) C 4 - H 13 ( 61.34%) 0.7832* C 4 s( 28.62%)p 2.49( 71.32%)d 0.00( 0.05%) -0.0004 0.5346 -0.0198 0.0011 -0.0014 0.5440 0.0085 0.0004 -0.0013 0.6459 0.0064 -0.0018 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0155 0.0095 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0023 -0.0124 -0.0008 ( 38.66%) 0.6218* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0006 -0.0133 -0.0142 -0.0000 13. (1.97968) BD ( 1) C 5 - C 6 ( 50.32%) 0.7093* C 5 s( 39.19%)p 1.55( 60.72%)d 0.00( 0.09%) 0.0000 0.6259 -0.0139 0.0007 -0.0003 -0.4434 -0.0091 -0.0056 -0.0057 -0.6401 0.0264 -0.0043 0.0012 -0.0000 -0.0000 0.0000 -0.0000 0.0124 0.0143 -0.0000 0.0000 0.0000 0.0000 0.0067 -0.0055 -0.0209 -0.0033 ( 49.68%) 0.7049* C 6 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) 0.0000 0.5951 -0.0160 0.0046 0.0003 0.5356 -0.0408 -0.0045 -0.0018 0.5962 0.0123 -0.0109 0.0015 0.0000 0.0000 0.0000 0.0000 0.0219 0.0080 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0021 -0.0258 0.0035 14. (1.66982) BD ( 2) C 5 - C 6 ( 53.89%) 0.7341* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9998 -0.0023 -0.0151 0.0042 0.0000 -0.0000 0.0001 -0.0131 -0.0048 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 ( 46.11%) 0.6791* C 6 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 0.9996 0.0063 0.0181 0.0021 0.0000 0.0000 0.0020 0.0037 0.0203 0.0042 0.0000 -0.0000 0.0000 -0.0000 15. (1.98410) BD ( 1) C 5 -Br 12 ( 49.69%) 0.7049* C 5 s( 21.43%)p 3.65( 78.16%)d 0.02( 0.41%) -0.0001 0.4619 0.0310 -0.0046 -0.0003 0.8706 0.0256 0.0077 -0.0070 -0.1511 -0.0030 -0.0016 0.0009 0.0000 0.0000 -0.0000 0.0000 -0.0161 -0.0006 0.0000 -0.0000 -0.0000 -0.0000 0.0429 0.0023 -0.0436 0.0099 ( 50.31%) 0.7093*Br 12 s( 13.28%)p 6.52( 86.56%)d 0.01( 0.16%) 0.0000 0.0000 0.0002 0.3615 -0.0459 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.9148 0.0605 -0.0031 -0.0014 -0.0004 0.0000 -0.0000 0.0000 0.1583 -0.0105 0.0003 0.0004 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0112 0.0040 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 -0.0113 0.0008 0.0000 -0.0180 0.0079 -0.0002 16. (1.96968) BD ( 1) C 6 - C 7 ( 50.58%) 0.7112* C 6 s( 35.61%)p 1.80( 64.26%)d 0.00( 0.14%) -0.0003 0.5966 -0.0122 -0.0057 0.0005 -0.7918 0.0207 0.0108 -0.0014 0.1157 0.0399 -0.0065 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0002 0.0000 0.0000 0.0000 0.0000 0.0187 0.0067 -0.0269 0.0065 ( 49.42%) 0.7030* C 7 s( 35.33%)p 1.83( 64.57%)d 0.00( 0.10%) 0.0001 0.5942 -0.0134 -0.0009 -0.0007 0.7847 -0.0109 0.0140 0.0001 -0.1666 0.0435 0.0020 0.0017 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0163 0.0105 -0.0248 0.0028 17. (1.97798) BD ( 1) C 6 - H 11 ( 61.30%) 0.7829* C 6 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0004 -0.5364 -0.0212 -0.0014 0.0009 -0.2878 -0.0127 0.0005 0.0017 0.7926 0.0122 0.0013 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0088 0.0077 0.0000 0.0000 0.0000 0.0000 0.0146 0.0055 0.0099 0.0019 ( 38.70%) 0.6221* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0010 0.0064 -0.0188 0.0000 18. (1.97902) BD ( 1) C 7 - C 8 ( 49.99%) 0.7070* C 7 s( 36.11%)p 1.77( 63.78%)d 0.00( 0.11%) 0.0001 0.6008 -0.0111 0.0002 0.0005 -0.2979 0.0440 0.0003 0.0018 0.7396 -0.0008 0.0131 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0072 -0.0253 0.0031 ( 50.01%) 0.7072* C 8 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0000 0.5987 -0.0189 -0.0002 0.0002 0.2518 0.0347 -0.0075 0.0012 -0.7580 0.0291 0.0088 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0152 -0.0061 -0.0000 -0.0000 -0.0000 -0.0000 -0.0096 -0.0090 -0.0244 0.0036 19. (1.64468) BD ( 2) C 7 - C 8 ( 51.68%) 0.7189* 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 0.9996 0.0161 -0.0165 0.0034 0.0000 0.0000 0.0058 -0.0007 0.0166 0.0053 0.0000 0.0000 0.0000 0.0000 ( 48.32%) 0.6951* C 8 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 0.9995 0.0109 0.0185 0.0022 0.0000 0.0000 0.0180 0.0008 -0.0089 -0.0060 0.0000 0.0000 0.0000 0.0000 20. (1.97844) BD ( 1) C 7 - H 10 ( 60.75%) 0.7794* C 7 s( 28.44%)p 2.51( 71.52%)d 0.00( 0.05%) 0.0004 -0.5329 -0.0202 -0.0007 -0.0003 0.5407 0.0076 -0.0017 -0.0010 0.6500 0.0140 -0.0024 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0160 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0010 0.0028 0.0077 0.0040 ( 39.25%) 0.6265* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 -0.0135 -0.0155 0.0000 21. (1.97714) BD ( 1) C 8 - H 9 ( 61.84%) 0.7864* C 8 s( 29.12%)p 2.43( 70.84%)d 0.00( 0.04%) 0.0004 -0.5392 -0.0200 -0.0011 0.0011 0.8281 0.0122 0.0026 -0.0025 -0.1500 -0.0016 0.0022 0.0031 0.0000 0.0000 0.0000 0.0000 0.0065 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0092 0.0099 0.0028 ( 38.16%) 0.6178* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0008 -0.0204 0.0054 0.0000 22. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99929) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 24. (1.99892) CR ( 1) C 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 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 25. (1.99887) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 26. (1.99858) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 27. (1.99894) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 28. (1.99915) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 29. (1.99906) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 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 0.0000 0.0000 -0.0000 -0.0000 30. (2.00000) CR ( 1)Br 12 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 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 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. (2.00000) CR ( 2)Br 12 s(100.00%) -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -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 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. (1.99977) CR ( 3)Br 12 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 -0.0000 0.0000 33. (2.00000) CR ( 4)Br 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -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 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 34. (1.99986) CR ( 5)Br 12 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -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 -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. (2.00000) CR ( 6)Br 12 s( 0.00%)p 1.00(100.00%) 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 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 36. (1.99998) CR ( 7)Br 12 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 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 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 37. (2.00000) CR ( 8)Br 12 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -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. (1.99999) CR ( 9)Br 12 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99990) CR (10)Br 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -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 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 40. (1.99994) CR (11)Br 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99999) CR (12)Br 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 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 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99976) CR (13)Br 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -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 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 43. (1.99989) CR (14)Br 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -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 -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 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 44. (1.99975) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0003 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 45. (1.99341) LP ( 1)Br 12 s( 86.91%)p 0.15( 13.09%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0003 0.9322 0.0091 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.3551 -0.0117 0.0017 -0.0024 0.0003 0.0000 0.0000 -0.0000 -0.0679 0.0020 -0.0002 0.0004 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0045 0.0006 -0.0002 0.0000 0.0015 -0.0014 0.0000 46. (1.97598) LP ( 2)Br 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 0.0059 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1727 0.0029 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.9848 0.0166 -0.0006 -0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0075 0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0029 0.0002 0.0002 -0.0000 -0.0001 -0.0001 -0.0000 47. (1.93837) LP ( 3)Br 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9998 0.0161 -0.0017 0.0008 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0087 0.0005 0.0006 -0.0001 0.0017 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.97893) LP ( 1) O 14 s( 57.15%)p 0.75( 42.75%)d 0.00( 0.10%) -0.0004 0.7560 0.0055 0.0030 0.0001 -0.6429 0.0028 -0.0007 -0.0044 0.1189 0.0022 0.0016 0.0006 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0244 -0.0003 0.0180 0.0005 49. (1.89142) LP ( 2) O 14 s( 0.02%)p99.99( 99.70%)d12.83( 0.28%) -0.0000 0.0146 -0.0021 -0.0018 0.0000 -0.1652 -0.0050 0.0006 -0.0006 -0.9845 -0.0182 0.0034 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0498 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0183 0.0013 -0.0004 -0.0000 50. (0.00228) RY*( 1) C 1 s( 8.04%)p10.94( 87.98%)d 0.49( 3.97%) 0.0000 -0.0029 0.2831 0.0167 0.0018 -0.0083 0.8157 0.0399 -0.0531 0.0165 -0.4530 -0.0610 -0.0282 -0.0000 -0.0000 -0.0000 -0.0000 -0.0715 0.1221 -0.0000 -0.0000 0.0000 -0.0000 0.1036 0.0539 0.0766 -0.0141 51. (0.00103) RY*( 2) C 1 s( 18.25%)p 3.12( 56.97%)d 1.36( 24.77%) 0.0000 0.0105 0.1140 0.4115 0.0113 0.0067 0.3038 0.0890 0.0629 0.0079 0.6763 0.0705 -0.0552 -0.0000 0.0000 0.0000 0.0000 0.0797 -0.0103 -0.0000 0.0000 0.0000 -0.0000 0.4432 -0.1931 -0.0805 0.0339 52. (0.00058) RY*( 3) C 1 s( 20.61%)p 1.17( 24.05%)d 2.68( 55.34%) 0.0000 0.0118 0.4532 0.0017 -0.0238 0.0144 0.0904 0.0172 -0.0495 0.0010 0.4440 -0.1697 0.0586 0.0000 0.0000 0.0000 0.0000 -0.1395 0.1364 0.0000 0.0000 -0.0000 0.0000 -0.6244 0.3416 0.0811 -0.0471 53. (0.00029) RY*( 4) C 1 s( 0.00%)p 1.00( 48.11%)d 1.08( 51.89%) -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 0.0012 0.6116 -0.1519 0.2897 0.0000 -0.0000 0.1870 0.2889 0.6204 -0.1249 -0.0000 -0.0000 -0.0000 -0.0000 54. (0.00021) RY*( 5) C 1 s( 6.83%)p 6.22( 42.43%)d 7.43( 50.75%) -0.0000 0.0021 0.2595 -0.0112 0.0284 -0.0116 -0.2970 0.3027 -0.0079 -0.0222 -0.0828 -0.2232 -0.4325 -0.0000 -0.0000 -0.0000 -0.0000 -0.5790 0.2512 -0.0000 -0.0000 0.0000 -0.0000 0.2855 0.0177 -0.0951 0.1355 55. (0.00017) RY*( 6) C 1 s( 0.00%)p 1.00( 10.42%)d 8.59( 89.58%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0324 -0.3049 0.0995 -0.0173 -0.0000 0.0000 -0.6639 0.0446 0.4040 -0.5384 0.0000 -0.0000 0.0000 0.0000 56. (0.00016) RY*( 7) C 1 s( 9.73%)p 5.47( 53.17%)d 3.81( 37.10%) 0.0000 -0.0019 -0.1411 0.2756 -0.0375 0.0151 0.0263 0.5071 0.0491 0.0045 -0.1335 -0.4002 0.3053 -0.0000 -0.0000 -0.0000 -0.0000 0.1415 -0.1015 -0.0000 -0.0000 0.0000 -0.0000 -0.1654 0.0288 -0.4995 0.2511 57. (0.00006) RY*( 8) C 1 s( 18.10%)p 3.57( 64.62%)d 0.95( 17.28%) 58. (0.00004) RY*( 9) C 1 s( 0.00%)p 1.00( 48.78%)d 1.05( 51.22%) 59. (0.00003) RY*(10) C 1 s( 54.80%)p 0.21( 11.76%)d 0.61( 33.44%) 60. (0.00001) RY*(11) C 1 s( 1.49%)p54.54( 81.44%)d11.43( 17.07%) 61. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 96.87%)d 0.03( 3.13%) 62. (0.00000) RY*(13) C 1 s( 54.77%)p 0.65( 35.73%)d 0.17( 9.50%) 63. (0.00000) RY*(14) C 1 s( 0.02%)p79.62( 1.49%)d99.99( 98.49%) 64. (0.00000) RY*(15) C 1 s( 98.93%)p 0.01( 0.97%)d 0.00( 0.10%) 65. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 16.33%)d 5.13( 83.67%) 66. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 74.34%)d 0.35( 25.66%) 67. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 5.30%)d17.88( 94.70%) 68. (0.00001) RY*(19) C 1 s( 5.97%)p14.83( 88.58%)d 0.91( 5.44%) 69. (0.00000) RY*(20) C 1 s( 1.60%)p 0.34( 0.54%)d61.25( 97.86%) 70. (0.00000) RY*(21) C 1 s( 0.41%)p99.99( 44.78%)d99.99( 54.82%) 71. (0.00000) RY*(22) C 1 s( 0.49%)p11.65( 5.72%)d99.99( 93.79%) 72. (0.01603) RY*( 1) C 2 s( 12.18%)p 7.20( 87.69%)d 0.01( 0.13%) -0.0000 0.0485 0.3449 -0.0080 -0.0205 -0.0517 -0.9328 0.0161 0.0156 0.0183 0.0552 -0.0109 0.0056 -0.0000 -0.0000 -0.0000 -0.0000 -0.0202 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0286 0.0073 -0.0007 -0.0038 73. (0.00389) RY*( 2) C 2 s( 2.45%)p29.12( 71.33%)d10.71( 26.22%) -0.0000 0.0163 -0.0828 0.1309 -0.0153 -0.0048 0.0214 -0.0151 -0.0361 0.0128 0.8225 0.1848 -0.0221 0.0000 0.0000 0.0000 0.0000 -0.4812 0.0592 0.0000 0.0000 0.0000 0.0000 -0.1510 0.0312 0.0158 0.0559 74. (0.00191) RY*( 3) C 2 s( 12.42%)p 3.54( 43.95%)d 3.51( 43.63%) -0.0000 0.0082 0.3506 -0.0326 -0.0118 -0.0141 0.1599 -0.0395 0.0336 -0.0213 0.5283 -0.3585 0.0541 0.0000 0.0000 0.0000 0.0000 0.6205 -0.0443 0.0000 0.0000 0.0000 0.0000 0.2184 -0.0055 -0.0172 -0.0357 75. (0.00141) RY*( 4) C 2 s( 0.00%)p 1.00( 39.64%)d 1.52( 60.36%) 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 0.0426 -0.5652 0.1899 -0.1975 0.0000 0.0000 0.7247 0.2141 -0.1315 -0.1233 0.0000 0.0000 0.0000 0.0000 76. (0.00072) RY*( 5) C 2 s( 28.73%)p 1.22( 35.20%)d 1.26( 36.07%) 0.0000 -0.0058 0.5335 0.0403 0.0317 -0.0418 0.1679 -0.4863 0.2197 0.0069 -0.1031 0.1185 -0.1120 -0.0000 -0.0000 -0.0000 -0.0000 -0.0107 -0.0490 -0.0000 -0.0000 -0.0000 -0.0000 -0.5897 0.0657 0.0689 0.0378 77. (0.00059) RY*( 6) C 2 s( 0.00%)p 1.00( 17.64%)d 4.67( 82.36%) 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 0.0068 -0.4064 -0.0503 -0.0931 0.0000 0.0000 -0.1040 -0.0646 0.8417 0.3163 0.0000 0.0000 0.0000 0.0000 78. (0.00036) RY*( 7) C 2 s( 28.12%)p 1.10( 30.92%)d 1.46( 40.97%) 0.0000 -0.0086 0.4662 -0.2355 0.0913 0.0036 0.1926 0.0362 -0.0631 0.0042 -0.1042 -0.3134 0.3971 0.0000 0.0000 0.0000 0.0000 -0.5564 -0.0449 0.0000 0.0000 0.0000 0.0000 0.3080 -0.0166 0.0492 -0.0236 79. (0.00028) RY*( 8) C 2 s( 23.30%)p 2.98( 69.47%)d 0.31( 7.23%) 0.0000 -0.0072 0.4622 0.1300 0.0488 -0.0061 0.1633 0.4705 -0.3137 0.0003 -0.0473 0.5309 -0.2533 0.0000 0.0000 0.0000 0.0000 0.0753 -0.0454 0.0000 0.0000 0.0000 0.0000 0.1545 0.0065 0.0311 0.1993 80. (0.00013) RY*( 9) C 2 s( 16.53%)p 1.57( 25.96%)d 3.48( 57.51%) -0.0000 0.0010 -0.0549 0.2476 0.3178 0.0031 -0.0227 -0.1301 0.1745 -0.0019 -0.0425 -0.2743 -0.3668 0.0000 0.0000 0.0000 0.0000 -0.0888 0.1269 0.0000 0.0000 0.0000 0.0000 0.2538 0.0421 0.4416 0.5385 81. (0.00004) RY*(10) C 2 s( 0.00%)p 1.00( 43.96%)d 1.27( 56.04%) 82. (0.00005) RY*(11) C 2 s( 19.42%)p 2.61( 50.74%)d 1.54( 29.84%) 83. (0.00005) RY*(12) C 2 s( 50.62%)p 0.34( 17.43%)d 0.63( 31.95%) 84. (0.00001) RY*(13) C 2 s( 15.25%)p 0.55( 8.33%)d 5.01( 76.42%) 85. (0.00001) RY*(14) C 2 s( 4.90%)p 2.26( 11.06%)d17.16( 84.04%) 86. (0.00000) RY*(15) C 2 s( 62.15%)p 0.00( 0.29%)d 0.60( 37.56%) 87. (0.00001) RY*(16) C 2 s( 18.17%)p 2.48( 45.11%)d 2.02( 36.72%) 88. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 97.37%)d 0.03( 2.63%) 89. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.32%)d74.56( 98.68%) 90. (0.00001) RY*(19) C 2 s( 0.46%)p99.99( 99.03%)d 1.10( 0.51%) 91. (0.00001) RY*(20) C 2 s( 5.40%)p 0.67( 3.60%)d16.86( 91.00%) 92. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 93. (0.00000) RY*(22) C 2 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 94. (0.00681) RY*( 1) C 3 s( 1.65%)p55.00( 90.98%)d 4.45( 7.36%) 0.0000 -0.0010 0.1266 -0.0228 -0.0005 -0.0055 0.4629 -0.0157 0.0146 0.0222 -0.8321 0.0258 -0.0387 -0.0000 -0.0000 -0.0000 -0.0000 -0.0651 0.1279 -0.0000 -0.0000 -0.0000 0.0000 -0.0868 0.1955 0.0805 -0.0289 95. (0.00536) RY*( 2) C 3 s( 1.34%)p70.51( 94.59%)d 3.03( 4.07%) -0.0000 -0.0002 0.1126 -0.0272 0.0014 0.0247 0.8408 0.0576 -0.0408 -0.0014 0.4827 -0.0132 -0.0142 0.0000 0.0000 0.0000 0.0000 0.1017 -0.1345 0.0000 0.0000 0.0000 -0.0000 -0.0805 0.0622 0.0434 -0.0072 96. (0.00120) RY*( 3) C 3 s( 56.29%)p 0.17( 9.47%)d 0.61( 34.24%) -0.0000 0.0076 0.7497 -0.0283 0.0023 0.0047 -0.2342 0.0546 0.1435 -0.0103 0.0542 -0.1059 0.0442 -0.0000 -0.0000 -0.0000 -0.0000 0.3074 -0.0242 -0.0000 -0.0000 -0.0000 0.0000 -0.4386 0.1734 0.1575 0.0045 97. (0.00076) RY*( 4) C 3 s( 0.00%)p 1.00( 75.74%)d 0.32( 24.26%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0050 0.8654 -0.0196 0.0893 -0.0000 -0.0000 0.2683 0.0792 0.3213 -0.2472 -0.0000 -0.0000 -0.0000 0.0000 98. (0.00069) RY*( 5) C 3 s( 24.89%)p 0.51( 12.61%)d 2.51( 62.50%) 0.0000 0.0124 0.4919 0.0828 -0.0005 0.0035 0.0400 0.2578 -0.2111 -0.0017 -0.0397 -0.1008 0.0418 -0.0000 -0.0000 -0.0000 -0.0000 -0.0582 0.1197 -0.0000 -0.0000 -0.0000 0.0000 0.6498 -0.3960 0.1492 -0.0774 99. (0.00061) RY*( 6) C 3 s( 3.03%)p 6.81( 20.63%)d25.19( 76.34%) -0.0000 -0.0105 0.1357 -0.1079 0.0115 0.0099 -0.0115 0.2560 -0.2550 -0.0033 0.1655 0.1408 -0.1681 0.0000 0.0000 0.0000 0.0000 -0.5412 0.5682 0.0000 0.0000 0.0000 -0.0000 -0.3025 0.0331 -0.1932 0.1336 100. (0.00049) RY*( 7) C 3 s( 0.00%)p 1.00( 6.79%)d13.74( 93.21%) 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 -0.0115 -0.2355 0.1083 0.0231 -0.0000 -0.0000 0.7043 0.6163 0.0689 0.2271 -0.0000 -0.0000 -0.0000 0.0000 101. (0.00026) RY*( 8) C 3 s( 0.00%)p 1.00( 6.26%)d14.97( 93.74%) 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 -0.0002 -0.0742 0.2358 0.0392 -0.0000 -0.0000 -0.4043 0.1683 0.7817 0.3667 -0.0000 -0.0000 -0.0000 0.0000 102. (0.00026) RY*( 9) C 3 s( 7.45%)p 6.88( 51.21%)d 5.55( 41.35%) -0.0000 -0.0019 0.1373 0.2357 0.0073 -0.0116 -0.0060 -0.4759 -0.0067 -0.0077 0.1229 -0.4722 0.2172 -0.0000 -0.0000 -0.0000 -0.0000 -0.3942 0.0766 -0.0000 -0.0000 -0.0000 0.0000 0.2028 0.4567 -0.0249 -0.0437 103. (0.00012) RY*(10) C 3 s( 61.70%)p 0.18( 11.12%)d 0.44( 27.18%) 0.0000 0.0003 -0.1563 0.7692 0.0309 0.0050 -0.0032 0.3234 0.0075 0.0090 0.0379 0.0430 -0.0567 -0.0000 -0.0000 -0.0000 -0.0000 0.3003 0.3137 -0.0000 -0.0000 -0.0000 0.0000 0.0021 0.2383 0.0011 -0.1625 104. (0.00012) RY*(11) C 3 s( 4.09%)p 3.07( 12.55%)d20.38( 83.36%) 0.0000 -0.0219 0.1632 -0.0573 -0.1026 -0.0032 0.0438 -0.2190 -0.1629 0.0174 -0.0429 0.1460 0.1601 0.0000 0.0000 0.0000 0.0000 0.3899 0.1531 -0.0000 -0.0000 -0.0000 0.0000 0.1618 0.0519 -0.7746 0.1710 105. (0.00006) RY*(12) C 3 s( 3.88%)p21.18( 82.13%)d 3.61( 13.99%) 106. (0.00007) RY*(13) C 3 s( 1.36%)p66.58( 90.40%)d 6.07( 8.25%) 107. (0.00007) RY*(14) C 3 s( 17.43%)p 0.85( 14.88%)d 3.88( 67.69%) 108. (0.00006) RY*(15) C 3 s( 0.00%)p 1.00( 15.48%)d 5.46( 84.52%) 109. (0.00003) RY*(16) C 3 s( 8.36%)p 9.73( 81.38%)d 1.23( 10.26%) 110. (0.00003) RY*(17) C 3 s( 8.52%)p 2.75( 23.46%)d 7.98( 68.02%) 111. (0.00001) RY*(18) C 3 s( 0.00%)p 1.00( 21.16%)d 3.73( 78.84%) 112. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 76.52%)d 0.31( 23.48%) 113. (0.00000) RY*(20) C 3 s( 95.13%)p 0.04( 4.24%)d 0.01( 0.63%) 114. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 115. (0.00000) RY*(22) C 3 s( 4.97%)p 0.10( 0.49%)d19.02( 94.54%) 116. (0.00605) RY*( 1) C 4 s( 1.20%)p77.01( 92.04%)d 5.66( 6.77%) -0.0000 -0.0228 0.1037 -0.0226 0.0130 0.0087 -0.8532 0.0104 0.0105 0.0360 -0.4326 0.0572 -0.0219 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.2404 -0.0000 -0.0000 -0.0000 0.0000 0.0823 0.0033 0.0484 -0.0253 117. (0.00288) RY*( 2) C 4 s( 3.08%)p31.06( 95.53%)d 0.45( 1.40%) 0.0000 -0.0004 0.1225 -0.1223 -0.0279 -0.0201 -0.4304 0.0651 0.0375 0.0160 0.8682 -0.0945 -0.0336 -0.0000 -0.0000 -0.0000 -0.0000 0.0770 0.0291 0.0000 0.0000 0.0000 -0.0000 0.0432 0.0720 0.0046 -0.0106 118. (0.00119) RY*( 3) C 4 s( 0.00%)p 1.00( 85.98%)d 0.16( 14.02%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0109 0.9115 0.1588 0.0612 -0.0000 0.0000 -0.0144 -0.1132 0.3566 0.0013 0.0000 -0.0000 0.0000 0.0000 119. (0.00099) RY*( 4) C 4 s( 62.23%)p 0.15( 9.40%)d 0.46( 28.38%) -0.0000 -0.0048 0.7871 -0.0253 -0.0453 0.0095 0.2117 0.0661 -0.1187 0.0122 -0.0242 0.1547 -0.0771 -0.0000 -0.0000 -0.0000 -0.0000 0.4035 -0.3428 0.0000 0.0000 0.0000 -0.0000 0.0283 0.0230 -0.0395 0.0239 120. (0.00064) RY*( 5) C 4 s( 19.38%)p 0.39( 7.51%)d 3.77( 73.11%) -0.0000 -0.0021 0.3952 0.1940 0.0018 0.0186 0.0107 0.1155 -0.1455 0.0140 0.0261 0.1564 0.1213 0.0000 0.0000 0.0000 0.0000 -0.6573 0.2783 -0.0000 -0.0000 -0.0000 0.0000 0.4639 -0.0493 -0.0461 -0.0423 121. (0.00045) RY*( 6) C 4 s( 0.00%)p 1.00( 7.64%)d12.08( 92.36%) -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 0.0067 0.0600 0.2663 -0.0431 -0.0000 0.0000 0.8006 0.1896 -0.1704 -0.4665 -0.0000 0.0000 -0.0000 -0.0000 122. (0.00028) RY*( 7) C 4 s( 10.20%)p 5.71( 58.24%)d 3.09( 31.56%) -0.0000 -0.0062 -0.0368 0.3136 -0.0482 0.0081 0.0451 0.1703 0.6510 -0.0033 0.0159 -0.1561 -0.3206 0.0000 0.0000 0.0000 0.0000 0.0532 -0.1649 -0.0000 -0.0000 -0.0000 0.0000 0.3189 -0.3416 -0.2417 0.0937 123. (0.00023) RY*( 8) C 4 s( 0.00%)p 1.00( 27.58%)d 2.63( 72.42%) -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 0.0024 -0.3772 0.3404 -0.1328 -0.0000 0.0000 0.0904 -0.4725 0.6897 -0.1309 -0.0000 0.0000 -0.0000 -0.0000 124. (0.00023) RY*( 9) C 4 s( 14.30%)p 2.81( 40.21%)d 3.18( 45.50%) 0.0000 0.0153 0.0580 0.3727 0.0226 -0.0192 -0.0330 0.0309 0.2520 0.0083 0.0677 0.5126 -0.2622 0.0000 0.0000 0.0000 0.0000 -0.0312 0.1476 -0.0000 -0.0000 -0.0000 0.0000 -0.3564 0.0252 0.4446 -0.3269 125. (0.00013) RY*(10) C 4 s( 4.75%)p 1.29( 6.13%)d18.77( 89.12%) -0.0000 -0.0254 0.1750 0.1267 0.0126 -0.0123 -0.1048 -0.1391 -0.0405 0.0266 0.0213 0.0472 -0.1605 0.0000 0.0000 0.0000 0.0000 -0.2740 0.0747 -0.0000 -0.0000 -0.0000 0.0000 -0.6217 -0.1159 -0.5435 0.3395 126. (0.00007) RY*(11) C 4 s( 15.44%)p 4.24( 65.41%)d 1.24( 19.15%) 127. (0.00004) RY*(12) C 4 s( 0.00%)p 1.00( 67.04%)d 0.49( 32.96%) 128. (0.00005) RY*(13) C 4 s( 11.36%)p 2.80( 31.80%)d 5.00( 56.84%) 129. (0.00003) RY*(14) C 4 s( 9.60%)p 7.41( 71.20%)d 2.00( 19.20%) 130. (0.00002) RY*(15) C 4 s( 9.17%)p 7.81( 71.57%)d 2.10( 19.27%) 131. (0.00002) RY*(16) C 4 s( 54.69%)p 0.20( 11.06%)d 0.63( 34.25%) 132. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 98.85%)d 0.01( 1.15%) 133. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 8.74%)d10.44( 91.26%) 134. (0.00000) RY*(19) C 4 s( 79.02%)p 0.17( 13.39%)d 0.10( 7.58%) 135. (0.00001) RY*(20) C 4 s( 4.78%)p 5.34( 25.56%)d14.56( 69.66%) 136. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 4.20%)d22.82( 95.80%) 137. (0.00000) RY*(22) C 4 s( 0.93%)p 1.24( 1.15%)d99.99( 97.92%) 138. (0.00720) RY*( 1) C 5 s( 0.81%)p99.99( 92.01%)d 8.90( 7.18%) 0.0000 0.0002 0.0474 0.0758 0.0089 0.0331 -0.9572 -0.0210 -0.0239 -0.0123 0.0195 0.0271 0.0207 0.0000 -0.0000 -0.0000 0.0000 -0.0283 0.0557 0.0000 -0.0000 -0.0000 -0.0000 0.0220 -0.1835 0.1813 -0.0302 139. (0.00621) RY*( 2) C 5 s( 0.06%)p99.99( 91.54%)d99.99( 8.40%) -0.0000 -0.0010 0.0168 0.0177 -0.0003 0.0108 0.0278 -0.0052 -0.0160 0.0368 0.9546 -0.0341 -0.0215 -0.0000 0.0000 0.0000 -0.0000 0.2624 0.0606 -0.0000 0.0000 0.0000 0.0000 0.0996 -0.0095 0.0372 -0.0063 140. (0.00270) RY*( 3) C 5 s( 0.00%)p 1.00( 43.83%)d 1.28( 56.17%) 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 0.0020 0.6610 0.0320 -0.0187 0.0000 -0.0000 0.7411 0.0308 -0.1066 0.0137 -0.0000 -0.0000 -0.0000 -0.0000 141. (0.00071) RY*( 4) C 5 s( 54.28%)p 0.02( 1.14%)d 0.82( 44.58%) -0.0000 0.0305 0.6758 0.2918 0.0089 0.0021 0.0508 0.0912 -0.0070 -0.0025 -0.0021 -0.0055 0.0194 0.0000 -0.0000 -0.0000 0.0000 0.1358 -0.0916 0.0000 -0.0000 -0.0000 -0.0000 -0.5444 0.1935 0.2698 -0.1115 142. (0.00061) RY*( 5) C 5 s( 0.52%)p43.71( 22.63%)d99.99( 76.85%) -0.0000 0.0042 -0.0045 0.0716 -0.0033 0.0039 0.0235 0.0314 0.0712 0.0045 -0.2333 0.2917 0.2832 0.0000 -0.0000 -0.0000 0.0000 0.8162 -0.1094 0.0000 -0.0000 -0.0000 -0.0000 0.2682 -0.1139 0.0647 -0.0345 143. (0.00047) RY*( 6) C 5 s( 0.00%)p 1.00( 1.69%)d58.08( 98.31%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0057 -0.1124 -0.0595 0.0266 -0.0000 0.0000 0.1760 0.1029 0.6283 0.7394 -0.0000 -0.0000 -0.0000 -0.0000 144. (0.00041) RY*( 7) C 5 s( 7.53%)p 1.64( 12.33%)d10.64( 80.14%) -0.0000 0.0210 -0.1359 0.2374 0.0063 0.0122 0.2574 -0.0561 -0.1029 -0.0079 0.0321 0.1965 0.0586 0.0000 -0.0000 -0.0000 0.0000 -0.2692 -0.0489 0.0000 -0.0000 -0.0000 -0.0000 0.0999 -0.5057 0.6477 -0.2033 145. (0.00033) RY*( 8) C 5 s( 1.01%)p37.82( 38.05%)d60.57( 60.94%) 0.0000 -0.0146 0.0905 -0.0407 0.0024 -0.0139 -0.0536 0.0993 0.0987 -0.0139 0.1640 0.5206 0.2443 -0.0000 0.0000 0.0000 -0.0000 -0.2796 -0.6417 -0.0000 0.0000 0.0000 0.0000 -0.0674 -0.0992 -0.3097 0.0959 146. (0.00015) RY*( 9) C 5 s( 35.53%)p 0.04( 1.49%)d 1.77( 62.98%) -0.0000 -0.0096 0.5872 -0.0973 0.0294 -0.0520 0.0258 0.0540 -0.0372 0.0100 -0.0361 -0.0259 -0.0720 0.0000 0.0000 0.0000 -0.0000 -0.1953 -0.0289 -0.0000 0.0000 0.0000 0.0000 0.7421 0.1599 0.1082 0.0526 147. (0.00012) RY*(10) C 5 s( 26.45%)p 1.03( 27.24%)d 1.75( 46.31%) 0.0000 -0.0255 0.2626 0.4159 -0.1481 -0.0129 0.0591 -0.4284 0.2513 0.0027 -0.0132 0.0747 -0.1276 0.0000 -0.0000 -0.0000 0.0000 -0.0288 0.2780 0.0000 -0.0000 -0.0000 -0.0000 0.0432 -0.4204 -0.4542 -0.0075 148. (0.00005) RY*(11) C 5 s( 49.59%)p 0.74( 36.80%)d 0.27( 13.62%) 149. (0.00006) RY*(12) C 5 s( 0.00%)p 1.00( 66.42%)d 0.51( 33.58%) 150. (0.00005) RY*(13) C 5 s( 3.15%)p27.19( 85.72%)d 3.53( 11.13%) 151. (0.00002) RY*(14) C 5 s( 5.23%)p16.64( 86.98%)d 1.49( 7.79%) 152. (0.00002) RY*(15) C 5 s( 10.42%)p 4.49( 46.76%)d 4.11( 42.82%) 153. (0.00002) RY*(16) C 5 s( 8.03%)p 6.22( 49.93%)d 5.24( 42.04%) 154. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 2.38%)d41.01( 97.62%) 155. (0.00000) RY*(18) C 5 s( 94.72%)p 0.05( 5.05%)d 0.00( 0.24%) 156. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 157. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 91.30%)d 0.10( 8.70%) 158. (0.00001) RY*(21) C 5 s( 0.00%)p 1.00( 10.94%)d 8.14( 89.06%) 159. (0.00000) RY*(22) C 5 s( 2.87%)p 0.96( 2.74%)d32.89( 94.39%) 160. (0.00646) RY*( 1) C 6 s( 0.43%)p99.99( 92.36%)d16.98( 7.22%) 0.0000 0.0204 0.0606 0.0092 -0.0088 -0.0027 0.6009 0.0374 -0.0076 0.0394 -0.7457 0.0509 -0.0265 -0.0000 -0.0000 -0.0000 -0.0000 0.0456 -0.1920 -0.0000 -0.0000 -0.0000 -0.0000 -0.0443 -0.1629 -0.0579 0.0374 161. (0.00282) RY*( 2) C 6 s( 0.41%)p99.99( 98.30%)d 3.10( 1.28%) -0.0000 -0.0098 0.0494 0.0309 0.0254 0.0408 0.7739 -0.1294 -0.1137 0.0125 0.5877 -0.0801 -0.0285 -0.0000 -0.0000 -0.0000 -0.0000 -0.0106 0.1028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0266 0.0068 0.0349 -0.0138 162. (0.00109) RY*( 3) C 6 s( 61.27%)p 0.08( 4.95%)d 0.55( 33.78%) 0.0000 0.0084 0.7810 -0.0171 0.0485 -0.0100 -0.0855 -0.0887 0.1051 0.0138 0.1124 0.0846 -0.0563 -0.0000 -0.0000 -0.0000 -0.0000 0.3784 -0.2502 -0.0000 -0.0000 -0.0000 -0.0000 0.2382 -0.2448 0.1007 -0.0723 163. (0.00108) RY*( 4) C 6 s( 0.00%)p 1.00( 80.75%)d 0.24( 19.25%) 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 0.0009 0.8943 0.0623 0.0618 -0.0000 -0.0000 -0.1993 -0.2264 -0.3177 -0.0233 0.0000 -0.0000 0.0000 -0.0000 164. (0.00067) RY*( 5) C 6 s( 15.38%)p 1.07( 16.46%)d 4.43( 68.15%) 0.0000 0.0050 0.3872 -0.0563 -0.0271 -0.0225 -0.0223 -0.2451 0.3010 0.0169 -0.0832 -0.0188 0.0733 0.0000 0.0000 0.0000 0.0000 -0.1639 0.2817 0.0000 0.0000 0.0000 0.0000 -0.7387 0.1620 0.0580 0.0069 165. (0.00035) RY*( 6) C 6 s( 0.00%)p 1.00( 6.50%)d14.37( 93.50%) -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 -0.0046 0.1813 0.1705 0.0555 -0.0000 -0.0000 0.7878 0.3382 -0.2094 0.3951 -0.0000 0.0000 -0.0000 0.0000 166. (0.00032) RY*( 7) C 6 s( 36.16%)p 0.98( 35.47%)d 0.78( 28.37%) 0.0000 -0.0039 -0.0818 0.5956 -0.0142 -0.0067 0.0093 -0.3141 0.4191 -0.0123 -0.0974 -0.2628 0.0397 -0.0000 -0.0000 -0.0000 -0.0000 0.1377 0.3788 -0.0000 -0.0000 -0.0000 -0.0000 0.2821 -0.1264 -0.1603 0.0014 167. (0.00015) RY*( 8) C 6 s( 0.00%)p 1.00( 28.60%)d 2.50( 71.40%) -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 0.3707 -0.3392 0.1828 0.0000 0.0000 0.0647 0.4790 0.6484 -0.2449 -0.0000 0.0000 -0.0000 0.0000 168. (0.00010) RY*( 9) C 6 s( 1.63%)p47.38( 77.26%)d12.95( 21.11%) 169. (0.00006) RY*(10) C 6 s( 9.55%)p 3.58( 34.21%)d 5.89( 56.24%) 170. (0.00004) RY*(11) C 6 s( 13.34%)p 1.66( 22.20%)d 4.83( 64.45%) 171. (0.00001) RY*(12) C 6 s( 41.56%)p 0.30( 12.34%)d 1.11( 46.10%) 172. (0.00001) RY*(13) C 6 s( 7.30%)p 7.85( 57.36%)d 4.84( 35.34%) 173. (0.00000) RY*(14) C 6 s( 5.64%)p14.61( 82.47%)d 2.11( 11.89%) 174. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 56.14%)d 0.78( 43.86%) 175. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 27.69%)d 2.61( 72.31%) 176. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 98.04%)d 0.02( 1.96%) 177. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 2.32%)d42.18( 97.68%) 178. (0.00001) RY*(19) C 6 s( 13.46%)p 3.90( 52.46%)d 2.53( 34.09%) 179. (0.00000) RY*(20) C 6 s( 3.15%)p 2.03( 6.38%)d28.76( 90.47%) 180. (0.00000) RY*(21) C 6 s( 88.24%)p 0.09( 7.63%)d 0.05( 4.13%) 181. (0.00000) RY*(22) C 6 s( 2.61%)p 0.13( 0.33%)d37.26( 97.07%) 182. (0.00635) RY*( 1) C 7 s( 0.20%)p99.99( 87.52%)d61.78( 12.28%) -0.0000 0.0230 0.0106 0.0338 0.0143 0.0224 -0.5751 -0.0540 -0.0321 0.0246 -0.7326 -0.0466 -0.0221 -0.0000 -0.0000 -0.0000 -0.0000 -0.1555 0.3025 -0.0000 -0.0000 -0.0000 -0.0000 0.0113 -0.0513 -0.0644 0.0160 183. (0.00218) RY*( 2) C 7 s( 0.12%)p99.99( 99.48%)d 3.27( 0.40%) -0.0000 -0.0017 0.0241 0.0173 0.0180 0.0376 0.7567 0.0354 -0.1842 -0.0282 -0.5978 -0.0368 0.1614 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0309 0.0000 0.0000 0.0000 0.0000 0.0383 -0.0358 -0.0158 0.0021 184. (0.00066) RY*( 3) C 7 s( 18.81%)p 1.69( 31.79%)d 2.63( 49.40%) -0.0000 0.0012 0.4229 -0.0957 0.0110 0.0062 -0.0036 -0.3825 -0.2214 0.0053 0.1079 0.3290 0.0514 0.0000 0.0000 0.0000 0.0000 -0.1455 0.0213 0.0000 0.0000 0.0000 0.0000 0.3948 -0.5620 -0.0233 0.0062 185. (0.00059) RY*( 4) C 7 s( 0.00%)p 1.00( 71.01%)d 0.41( 28.99%) 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 -0.0081 0.8270 -0.1202 0.1080 0.0000 0.0000 -0.3459 0.1256 -0.3708 0.1304 0.0000 0.0000 0.0000 0.0000 186. (0.00057) RY*( 5) C 7 s( 37.39%)p 0.50( 18.74%)d 1.17( 43.87%) -0.0000 0.0101 0.5931 -0.1443 -0.0349 0.0062 0.1228 0.2171 -0.0350 0.0093 0.1117 -0.2589 -0.2105 0.0000 0.0000 0.0000 0.0000 -0.4284 0.3551 0.0000 0.0000 0.0000 0.0000 -0.0984 0.2309 0.2179 -0.1365 187. (0.00037) RY*( 6) C 7 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 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 0.0069 -0.0090 -0.0613 -0.0210 0.0000 0.0000 0.6082 0.4592 -0.5411 -0.3495 0.0000 0.0000 0.0000 0.0000 188. (0.00024) RY*( 7) C 7 s( 54.22%)p 0.20( 10.82%)d 0.64( 34.97%) 0.0000 -0.0051 0.4958 0.5431 -0.0374 0.0036 -0.0937 0.1304 0.0031 0.0106 -0.1209 0.0110 -0.2598 0.0000 0.0000 0.0000 0.0000 0.1777 -0.4760 0.0000 0.0000 0.0000 0.0000 0.1025 0.1678 -0.2249 0.0479 189. (0.00012) RY*( 8) C 7 s( 12.39%)p 0.90( 11.15%)d 6.17( 76.46%) 0.0000 -0.0213 -0.2231 0.2713 -0.0054 -0.0211 0.0551 0.2022 0.0061 -0.0208 0.1363 0.1238 0.1810 -0.0000 -0.0000 -0.0000 -0.0000 -0.6950 0.0180 -0.0000 -0.0000 -0.0000 -0.0000 0.1055 0.0371 -0.5053 0.1160 190. (0.00007) RY*( 9) C 7 s( 26.49%)p 0.72( 18.96%)d 2.06( 54.55%) 191. (0.00004) RY*(10) C 7 s( 10.62%)p 3.49( 37.01%)d 4.93( 52.38%) 192. (0.00005) RY*(11) C 7 s( 1.23%)p74.41( 91.52%)d 5.89( 7.25%) 193. (0.00003) RY*(12) C 7 s( 0.00%)p 1.00( 39.83%)d 1.51( 60.17%) 194. (0.00001) RY*(13) C 7 s( 0.73%)p96.22( 69.83%)d40.56( 29.44%) 195. (0.00001) RY*(14) C 7 s( 3.11%)p17.51( 54.38%)d13.69( 42.52%) 196. (0.00000) RY*(15) C 7 s( 95.20%)p 0.02( 1.73%)d 0.03( 3.07%) 197. (0.00001) RY*(16) C 7 s( 0.00%)p 1.00( 8.75%)d10.43( 91.25%) 198. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 79.42%)d 0.26( 20.58%) 199. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 4.58%)d20.83( 95.42%) 200. (0.00001) RY*(19) C 7 s( 4.01%)p11.55( 46.30%)d12.40( 49.70%) 201. (0.00001) RY*(20) C 7 s( 33.91%)p 0.46( 15.59%)d 1.49( 50.50%) 202. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 96.01%)d 0.04( 3.99%) 203. (0.00000) RY*(22) C 7 s( 1.73%)p 3.08( 5.31%)d53.88( 92.96%) 204. (0.00666) RY*( 1) C 8 s( 0.62%)p99.99( 93.16%)d10.08( 6.22%) 0.0000 -0.0186 0.0722 0.0162 0.0186 -0.0264 0.8863 -0.0179 0.0179 0.0020 -0.3797 -0.0235 0.0030 0.0000 -0.0000 -0.0000 0.0000 0.0053 0.0790 0.0000 0.0000 0.0000 0.0000 0.0257 -0.2347 0.0125 -0.0012 205. (0.00302) RY*( 2) C 8 s( 0.08%)p99.99( 95.09%)d61.04( 4.83%) -0.0000 -0.0111 0.0210 0.0053 0.0141 -0.0031 0.3391 -0.0987 0.0080 0.0359 0.8953 -0.1211 -0.0922 -0.0000 0.0000 0.0000 -0.0000 -0.0662 0.1290 -0.0000 -0.0000 -0.0000 -0.0000 0.0819 -0.0825 0.1015 -0.0591 206. (0.00086) RY*( 3) C 8 s( 0.00%)p 1.00( 77.67%)d 0.29( 22.33%) 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 -0.0070 0.8533 0.1982 0.0957 0.0000 0.0000 -0.4183 0.1169 -0.0222 -0.1849 -0.0000 0.0000 0.0000 -0.0000 207. (0.00079) RY*( 4) C 8 s( 53.11%)p 0.05( 2.63%)d 0.83( 44.26%) -0.0000 0.0056 0.7116 -0.1533 0.0339 0.0120 0.0709 0.0193 -0.0601 -0.0069 0.0784 0.0621 -0.0844 -0.0000 0.0000 0.0000 -0.0000 0.3954 -0.2744 -0.0000 -0.0000 -0.0000 -0.0000 -0.4047 0.2108 0.0326 -0.0400 208. (0.00066) RY*( 5) C 8 s( 13.57%)p 3.31( 44.89%)d 3.06( 41.55%) -0.0000 0.0034 0.3537 0.1026 0.0010 0.0083 -0.0755 -0.0328 0.0221 -0.0122 -0.0695 -0.4793 0.4548 0.0000 -0.0000 -0.0000 0.0000 -0.3243 0.5011 0.0000 0.0000 0.0000 0.0000 -0.1967 0.1402 0.0080 -0.0271 209. (0.00034) RY*( 6) C 8 s( 0.00%)p 1.00( 1.34%)d73.64( 98.66%) -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 0.0107 0.0748 0.0050 0.0875 -0.0000 -0.0000 -0.0880 0.1881 0.7441 0.6244 0.0000 -0.0000 -0.0000 0.0000 210. (0.00035) RY*( 7) C 8 s( 16.31%)p 1.06( 17.34%)d 4.07( 66.35%) -0.0000 0.0088 0.4020 0.0345 0.0149 0.0171 -0.1980 0.1702 -0.0215 -0.0250 -0.0610 -0.2931 -0.1194 -0.0000 0.0000 0.0000 -0.0000 0.2506 0.0413 0.0000 0.0000 0.0000 0.0000 0.6476 -0.4167 0.0769 -0.0083 211. (0.00021) RY*( 8) C 8 s( 8.85%)p 6.97( 61.73%)d 3.32( 29.42%) -0.0000 0.0098 0.2794 0.0503 0.0886 0.0144 -0.0730 -0.3679 0.1067 0.0086 0.0038 0.5774 0.3626 -0.0000 0.0000 0.0000 -0.0000 -0.2841 -0.0974 -0.0000 -0.0000 -0.0000 -0.0000 0.1716 -0.2077 0.3078 -0.1915 212. (0.00016) RY*( 9) C 8 s( 43.13%)p 0.57( 24.43%)d 0.75( 32.44%) 0.0000 -0.0182 0.0491 0.6546 -0.0063 -0.0098 -0.0699 -0.4496 -0.1794 -0.0007 0.0269 0.0033 -0.0653 0.0000 -0.0000 -0.0000 0.0000 0.1709 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.1649 -0.2638 -0.4322 0.1077 213. (0.00012) RY*(10) C 8 s( 0.00%)p 1.00( 71.39%)d 0.40( 28.61%) -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 -0.0030 -0.4215 0.7290 -0.0690 0.0000 0.0000 -0.3462 0.3071 0.1258 -0.2368 0.0000 -0.0000 -0.0000 0.0000 214. (0.00006) RY*(11) C 8 s( 19.95%)p 3.25( 64.78%)d 0.77( 15.27%) 215. (0.00006) RY*(12) C 8 s( 19.47%)p 1.39( 27.05%)d 2.75( 53.49%) 216. (0.00003) RY*(13) C 8 s( 15.99%)p 1.15( 18.46%)d 4.10( 65.55%) 217. (0.00001) RY*(14) C 8 s( 1.90%)p22.38( 42.49%)d29.29( 55.61%) 218. (0.00000) RY*(15) C 8 s( 0.00%)p 1.00( 36.77%)d 1.72( 63.23%) 219. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 220. (0.00001) RY*(17) C 8 s( 10.57%)p 7.31( 77.27%)d 1.15( 12.16%) 221. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 4.60%)d20.75( 95.40%) 222. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 223. (0.00001) RY*(20) C 8 s( 19.05%)p 0.39( 7.45%)d 3.86( 73.50%) 224. (0.00000) RY*(21) C 8 s( 77.31%)p 0.26( 19.97%)d 0.04( 2.72%) 225. (0.00000) RY*(22) C 8 s( 0.21%)p16.13( 3.41%)d99.99( 96.38%) 226. (0.00101) RY*( 1) H 9 s( 97.20%)p 0.03( 2.80%) -0.0027 0.9859 -0.0016 -0.0052 -0.1673 0.0000 227. (0.00020) RY*( 2) H 9 s( 83.54%)p 0.20( 16.46%) 0.0078 0.0143 0.9138 -0.3962 0.0874 0.0000 228. (0.00019) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 229. (0.00006) RY*( 4) H 9 s( 3.88%)p24.76( 96.12%) 230. (0.00003) RY*( 5) H 9 s( 15.43%)p 5.48( 84.57%) 231. (0.00057) RY*( 1) H 10 s( 99.42%)p 0.01( 0.58%) -0.0023 0.9971 -0.0052 0.0464 0.0607 0.0000 232. (0.00020) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 233. (0.00017) RY*( 3) H 10 s( 92.01%)p 0.09( 7.99%) 0.0048 0.0267 0.9588 -0.1631 -0.2309 0.0000 234. (0.00005) RY*( 4) H 10 s( 5.53%)p17.09( 94.47%) 235. (0.00004) RY*( 5) H 10 s( 3.09%)p31.34( 96.91%) 236. (0.00073) RY*( 1) H 11 s( 98.73%)p 0.01( 1.27%) -0.0030 0.9936 -0.0074 -0.0886 0.0694 0.0000 237. (0.00022) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 238. (0.00020) RY*( 3) H 11 s( 88.63%)p 0.13( 11.37%) 0.0057 0.0395 0.9406 0.1158 -0.3167 0.0000 239. (0.00006) RY*( 4) H 11 s( 1.09%)p90.96( 98.91%) 240. (0.00003) RY*( 5) H 11 s( 11.59%)p 7.63( 88.41%) 241. (0.00304) RY*( 1)Br 12 s( 0.00%)p 1.00( 28.39%)d 2.52( 71.61%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.5151 0.1300 0.0391 0.0138 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.8057 0.2137 -0.0046 -0.0000 -0.1406 -0.0380 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 242. (0.00127) RY*( 2)Br 12 s( 0.03%)p99.99( 77.85%)d99.99( 22.12%) -0.0000 -0.0000 0.0000 -0.0003 -0.0063 0.0153 0.0026 0.0001 0.0000 -0.0000 0.0000 -0.0009 0.1585 0.0211 -0.0082 0.0051 0.0000 -0.0000 0.0000 -0.0110 0.8658 0.0246 -0.0399 0.0291 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.4277 -0.1045 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1618 -0.0340 -0.0025 0.0000 -0.0041 0.0014 0.0013 243. (0.00070) RY*( 3)Br 12 s( 16.09%)p 4.30( 69.21%)d 0.91( 14.70%) 0.0000 -0.0000 -0.0000 -0.0139 -0.1591 0.3679 -0.0054 0.0006 0.0001 -0.0000 -0.0000 0.0681 0.7885 0.2039 -0.0127 -0.0369 -0.0004 -0.0000 -0.0000 -0.0118 -0.1483 -0.0231 -0.0034 0.0054 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0879 0.0273 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1734 -0.1203 0.0133 0.0000 -0.2988 -0.0660 -0.0123 244. (0.00021) RY*( 4)Br 12 s( 66.38%)p 0.16( 10.42%)d 0.35( 23.19%) -0.0000 0.0000 0.0000 0.0085 0.6833 0.4436 0.0069 -0.0007 -0.0003 0.0000 0.0000 -0.0481 -0.1854 0.2209 0.0673 -0.0465 -0.0001 0.0000 0.0000 0.0083 0.0256 0.1049 -0.0184 -0.0030 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0999 0.0339 -0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2686 -0.0320 0.0293 -0.0000 -0.3004 -0.2360 -0.0277 245. (0.00011) RY*( 5)Br 12 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0396 0.0388 -0.0038 0.0011 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.1113 0.0842 0.0091 -0.0000 0.7846 0.5960 0.0803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 246. (0.00009) RY*( 6)Br 12 s( 0.89%)p75.32( 67.05%)d36.01( 32.06%) 247. (0.00005) RY*( 7)Br 12 s( 15.42%)p 1.54( 23.81%)d 3.94( 60.77%) 248. (0.00001) RY*( 8)Br 12 s( 1.42%)p69.23( 98.40%)d 0.13( 0.18%) 249. (0.00002) RY*( 9)Br 12 s( 1.14%)p37.60( 42.97%)d48.91( 55.89%) 250. (0.00001) RY*(10)Br 12 s( 13.37%)p 1.22( 16.35%)d 5.25( 70.27%) 251. (0.00000) RY*(11)Br 12 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 252. (0.00000) RY*(12)Br 12 s( 99.33%)p 0.01( 0.66%)d 0.00( 0.01%) 253. (0.00000) RY*(13)Br 12 s( 0.07%)p99.99( 94.37%)d85.42( 5.56%) 254. (0.00000) RY*(14)Br 12 s( 0.05%)p99.99( 99.66%)d 5.23( 0.28%) 255. (0.00000) RY*(15)Br 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 256. (0.00001) RY*(16)Br 12 s( 0.00%)p 1.00( 69.91%)d 0.43( 30.09%) 257. (0.00001) RY*(17)Br 12 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 258. (0.00000) RY*(18)Br 12 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 259. (0.00000) RY*(19)Br 12 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 260. (0.00000) RY*(20)Br 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 261. (0.00000) RY*(21)Br 12 s( 98.45%)p 0.00( 0.24%)d 0.01( 1.31%) 262. (0.00001) RY*(22)Br 12 s( 0.31%)p24.24( 7.42%)d99.99( 92.27%) 263. (0.00000) RY*(23)Br 12 s( 0.18%)p 1.18( 0.21%)d99.99( 99.61%) 264. (0.00000) RY*(24)Br 12 s( 44.31%)p 1.18( 52.20%)d 0.08( 3.49%) 265. (0.00000) RY*(25)Br 12 s( 0.00%)p 1.00( 1.52%)d64.96( 98.48%) 266. (0.00000) RY*(26)Br 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 267. (0.00000) RY*(27)Br 12 s( 0.63%)p99.99( 96.02%)d 5.28( 3.35%) 268. (0.00000) RY*(28)Br 12 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 269. (0.00000) RY*(29)Br 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 270. (0.00000) RY*(30)Br 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 271. (0.00000) RY*(31)Br 12 s( 2.06%)p 0.48( 1.00%)d47.17( 96.95%) 272. (0.00000) RY*(32)Br 12 s( 0.47%)p 1.37( 0.64%)d99.99( 98.89%) 273. (0.00001) RY*(33)Br 12 s( 35.31%)p 1.05( 37.15%)d 0.78( 27.54%) 274. (0.00000) RY*(34)Br 12 s( 3.80%)p 1.16( 4.42%)d24.14( 91.78%) 275. (0.00000) RY*(35)Br 12 s( 0.11%)p 2.92( 0.31%)d99.99( 99.58%) 276. (0.00089) RY*( 1) H 13 s( 99.93%)p 0.00( 0.07%) -0.0022 0.9996 0.0000 0.0003 -0.0272 0.0000 277. (0.00023) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 278. (0.00019) RY*( 3) H 13 s( 88.50%)p 0.13( 11.50%) 0.0060 0.0056 0.9407 0.2661 0.2102 -0.0000 279. (0.00008) RY*( 4) H 13 s( 0.59%)p99.99( 99.41%) 280. (0.00004) RY*( 5) H 13 s( 11.02%)p 8.07( 88.98%) 281. (0.00468) RY*( 1) O 14 s( 2.00%)p48.34( 96.72%)d 0.64( 1.28%) 0.0000 0.0005 0.1338 -0.0459 0.0018 0.0017 0.1868 -0.0063 -0.0021 -0.0188 0.9650 0.0192 -0.0151 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.1046 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0390 -0.0091 0.0012 282. (0.00073) RY*( 2) O 14 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 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 0.0088 0.9710 0.0053 0.0253 0.0000 0.0000 0.1281 -0.1682 0.1085 -0.0062 0.0000 0.0000 0.0000 0.0000 283. (0.00059) RY*( 3) O 14 s( 59.90%)p 0.54( 32.17%)d 0.13( 7.93%) -0.0000 -0.0015 0.7608 -0.1420 -0.0067 0.0019 -0.4433 -0.3422 -0.0647 -0.0133 -0.0292 -0.0493 0.0211 0.0000 0.0000 0.0000 0.0000 0.2664 -0.0295 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0546 -0.0559 0.0298 284. (0.00022) RY*( 4) O 14 s( 16.46%)p 3.69( 60.76%)d 1.38( 22.78%) 0.0000 0.0135 0.2973 -0.2754 0.0148 0.0309 0.7384 0.1388 0.0273 -0.0229 -0.2001 -0.0133 -0.0273 0.0000 0.0000 0.0000 0.0000 0.4162 -0.1014 0.0000 0.0000 0.0000 0.0000 -0.1929 -0.0099 0.0826 -0.0138 285. (0.00013) RY*( 5) O 14 s( 13.40%)p 1.88( 25.23%)d 4.58( 61.37%) 0.0000 0.0026 0.3478 0.1129 -0.0164 0.0099 0.3360 -0.2508 -0.0682 0.0365 -0.0843 -0.2051 0.1457 -0.0000 -0.0000 -0.0000 -0.0000 -0.7213 0.2656 -0.0000 -0.0000 -0.0000 -0.0000 -0.1451 0.0345 0.0135 0.0209 286. (0.00010) RY*( 6) O 14 s( 0.00%)p 1.00( 19.23%)d 4.20( 80.77%) 287. (0.00009) RY*( 7) O 14 s( 11.08%)p 2.42( 26.85%)d 5.60( 62.06%) 288. (0.00003) RY*( 8) O 14 s( 21.34%)p 3.38( 72.06%)d 0.31( 6.60%) 289. (0.00004) RY*( 9) O 14 s( 5.74%)p 5.01( 28.76%)d11.41( 65.50%) 290. (0.00001) RY*(10) O 14 s( 5.97%)p10.70( 63.86%)d 5.06( 30.17%) 291. (0.00000) RY*(11) O 14 s( 0.00%)p 1.00( 82.14%)d 0.22( 17.86%) 292. (0.00000) RY*(12) O 14 s( 0.00%)p 1.00( 99.21%)d 0.01( 0.79%) 293. (0.00000) RY*(13) O 14 s( 99.94%)p 0.00( 0.02%)d 0.00( 0.04%) 294. (0.00000) RY*(14) O 14 s( 0.50%)p 6.43( 3.21%)d99.99( 96.30%) 295. (0.00000) RY*(15) O 14 s( 0.00%)p 1.00( 2.02%)d48.55( 97.98%) 296. (0.00000) RY*(16) O 14 s( 0.00%)p 1.00( 2.66%)d36.55( 97.34%) 297. (0.00000) RY*(17) O 14 s( 0.09%)p99.99( 98.78%)d12.57( 1.13%) 298. (0.00000) RY*(18) O 14 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 299. (0.00001) RY*(19) O 14 s( 63.26%)p 0.31( 19.90%)d 0.27( 16.84%) 300. (0.00000) RY*(20) O 14 s( 0.03%)p64.10( 1.74%)d99.99( 98.23%) 301. (0.00000) RY*(21) O 14 s( 0.01%)p99.99( 69.25%)d99.99( 30.74%) 302. (0.00000) RY*(22) O 14 s( 0.32%)p 4.63( 1.49%)d99.99( 98.19%) 303. (0.00137) RY*( 1) H 15 s( 97.89%)p 0.02( 2.11%) -0.0025 0.9894 -0.0013 -0.0320 -0.1416 0.0000 304. (0.00012) RY*( 2) H 15 s( 55.98%)p 0.79( 44.02%) 0.0060 -0.0181 0.7479 -0.6633 0.0165 -0.0000 305. (0.00012) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 306. (0.00009) RY*( 4) H 15 s( 22.72%)p 3.40( 77.28%) 307. (0.00003) RY*( 5) H 15 s( 23.43%)p 3.27( 76.57%) 308. (0.00087) RY*( 1) H 16 s( 96.89%)p 0.03( 3.11%) -0.0031 0.9843 -0.0020 -0.1025 -0.0888 -0.1126 309. (0.00013) RY*( 2) H 16 s( 41.59%)p 1.40( 58.41%) 0.0009 -0.0035 0.6449 -0.5836 -0.0059 0.4934 310. (0.00013) RY*( 3) H 16 s( 1.45%)p68.06( 98.55%) 0.0002 0.0888 0.0813 0.0414 0.9909 -0.0447 311. (0.00007) RY*( 4) H 16 s( 54.21%)p 0.84( 45.79%) 312. (0.00003) RY*( 5) H 16 s( 5.88%)p16.01( 94.12%) 313. (0.00087) RY*( 1) H 17 s( 96.89%)p 0.03( 3.11%) -0.0031 0.9843 -0.0020 -0.1025 -0.0888 0.1126 314. (0.00013) RY*( 2) H 17 s( 41.59%)p 1.40( 58.41%) 0.0009 -0.0035 0.6449 -0.5836 -0.0059 -0.4934 315. (0.00013) RY*( 3) H 17 s( 1.45%)p68.06( 98.55%) 0.0002 0.0888 0.0813 0.0414 0.9909 0.0447 316. (0.00007) RY*( 4) H 17 s( 54.21%)p 0.84( 45.79%) 317. (0.00003) RY*( 5) H 17 s( 5.88%)p16.01( 94.12%) 318. (0.05304) BD*( 1) C 1 - C 2 ( 49.16%) 0.7011* C 1 s( 28.19%)p 2.54( 71.66%)d 0.01( 0.14%) -0.0002 -0.5309 -0.0090 0.0026 -0.0004 0.5195 -0.0121 -0.0063 -0.0004 0.6681 0.0024 -0.0123 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0322 0.0016 0.0000 -0.0000 0.0000 0.0000 0.0091 -0.0008 0.0175 0.0003 ( 50.84%) -0.7130* C 2 s( 34.55%)p 1.89( 65.42%)d 0.00( 0.03%) 0.0001 -0.5876 -0.0156 0.0026 -0.0002 -0.4905 -0.0206 0.0118 0.0020 -0.6426 0.0077 0.0029 0.0066 -0.0000 -0.0000 -0.0000 -0.0000 -0.0166 0.0042 -0.0000 -0.0000 -0.0000 -0.0000 0.0026 -0.0006 0.0043 -0.0016 319. (0.00402) BD*( 1) C 1 - H 15 ( 38.49%) 0.6204* C 1 s( 24.62%)p 3.06( 75.31%)d 0.00( 0.07%) 0.0000 -0.4962 0.0044 -0.0018 -0.0003 0.4488 0.0147 -0.0006 -0.0002 -0.7426 0.0013 -0.0079 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0191 0.0070 0.0000 -0.0000 0.0000 -0.0000 0.0081 0.0011 0.0153 0.0019 ( 61.51%) -0.7843* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0004 -0.0091 0.0125 -0.0000 320. (0.00579) BD*( 1) C 1 - H 16 ( 39.22%) 0.6262* C 1 s( 23.57%)p 3.24( 76.32%)d 0.00( 0.11%) 0.0001 -0.4855 0.0023 -0.0012 0.0003 -0.5133 0.0033 -0.0013 0.0005 0.0140 0.0158 -0.0036 0.0007 -0.7066 -0.0008 -0.0018 -0.0013 0.0026 0.0004 -0.0247 -0.0033 0.0104 -0.0044 -0.0093 -0.0008 -0.0147 -0.0029 ( 60.78%) -0.7796* H 16 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0001 0.0086 0.0005 0.0122 321. (0.00579) BD*( 1) C 1 - H 17 ( 39.22%) 0.6262* C 1 s( 23.57%)p 3.24( 76.32%)d 0.00( 0.11%) 0.0001 -0.4855 0.0023 -0.0012 0.0003 -0.5133 0.0033 -0.0013 0.0005 0.0140 0.0158 -0.0036 0.0007 0.7066 0.0008 0.0018 0.0013 0.0026 0.0004 0.0247 0.0033 -0.0104 0.0044 -0.0093 -0.0008 -0.0147 -0.0029 ( 60.78%) -0.7796* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0001 0.0086 0.0005 -0.0122 322. (0.06957) BD*( 1) C 2 - C 3 ( 52.35%) 0.7235* C 2 s( 34.69%)p 1.88( 65.26%)d 0.00( 0.05%) 0.0002 0.5889 0.0116 0.0048 0.0010 0.2845 0.0032 -0.0053 0.0003 -0.7559 -0.0116 0.0097 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0139 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0151 0.0025 -0.0042 0.0061 ( 47.65%) -0.6903* C 3 s( 30.52%)p 2.27( 69.42%)d 0.00( 0.06%) -0.0001 0.5524 0.0057 0.0030 -0.0001 -0.2930 -0.0019 -0.0005 0.0008 0.7797 0.0199 -0.0055 -0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0124 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.0136 -0.0092 -0.0109 -0.0031 323. (0.01115) BD*( 1) C 2 - O 14 ( 65.59%) 0.8099* C 2 s( 30.66%)p 2.26( 69.24%)d 0.00( 0.11%) -0.0000 -0.5521 0.0416 0.0028 0.0024 0.8207 -0.0610 -0.0084 0.0003 -0.1207 0.0210 -0.0002 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0056 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0276 0.0055 0.0145 -0.0056 ( 34.41%) -0.5866* O 14 s( 42.79%)p 1.33( 56.75%)d 0.01( 0.46%) -0.0000 -0.6540 0.0097 0.0051 0.0001 -0.7443 0.0160 -0.0009 0.0013 0.1152 0.0004 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0186 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0568 -0.0038 0.0323 0.0021 324. (0.12685) BD*( 2) C 2 - O 14 ( 67.26%) 0.8201* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 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 0.9986 0.0264 0.0196 0.0160 0.0000 0.0000 -0.0369 -0.0054 0.0030 -0.0008 0.0000 0.0000 0.0000 0.0000 ( 32.74%) -0.5722* O 14 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9979 -0.0159 0.0035 -0.0027 0.0000 0.0000 0.0616 0.0004 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 325. (0.02483) BD*( 1) C 3 - C 4 ( 49.72%) 0.7051* C 3 s( 34.68%)p 1.88( 65.24%)d 0.00( 0.08%) -0.0000 -0.5888 0.0069 0.0021 0.0003 -0.7990 0.0120 0.0073 -0.0011 0.1167 0.0165 -0.0013 0.0012 0.0000 0.0000 0.0000 0.0000 0.0053 0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0072 -0.0142 0.0228 0.0000 ( 50.28%) -0.7091* C 4 s( 35.52%)p 1.81( 64.35%)d 0.00( 0.13%) 0.0003 -0.5959 -0.0054 0.0043 -0.0018 0.7840 0.0017 -0.0133 0.0039 -0.1673 0.0251 0.0010 0.0012 0.0000 -0.0000 0.0000 -0.0000 0.0020 0.0039 0.0000 0.0000 -0.0000 -0.0000 -0.0218 -0.0059 0.0266 -0.0059 326. (0.36280) BD*( 2) C 3 - C 4 ( 48.02%) 0.6930* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.9998 -0.0001 -0.0154 -0.0050 -0.0000 -0.0000 -0.0090 -0.0075 -0.0010 0.0056 -0.0000 -0.0000 -0.0000 0.0000 ( 51.98%) -0.7210* 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 -0.0108 -0.0198 -0.0011 -0.0000 0.0000 0.0164 0.0040 0.0078 -0.0001 0.0000 -0.0000 0.0000 0.0000 327. (0.02203) BD*( 1) C 3 - C 8 ( 48.79%) 0.6985* C 3 s( 34.69%)p 1.88( 65.22%)d 0.00( 0.08%) 0.0000 -0.5890 0.0056 0.0010 -0.0004 0.5240 -0.0194 -0.0031 -0.0007 0.6142 0.0040 -0.0052 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0146 -0.0000 -0.0000 -0.0000 -0.0000 0.0053 0.0021 0.0223 0.0003 ( 51.21%) -0.7156* C 8 s( 34.88%)p 1.86( 65.01%)d 0.00( 0.11%) -0.0001 -0.5905 0.0066 0.0010 -0.0010 -0.4989 -0.0150 0.0091 -0.0028 -0.6327 0.0216 0.0094 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0106 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0032 0.0263 -0.0042 328. (0.02608) BD*( 1) C 4 - C 5 ( 49.91%) 0.7065* C 4 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.12%) 0.0000 -0.5973 -0.0213 -0.0031 0.0003 -0.2960 0.0426 -0.0004 0.0013 0.7429 -0.0009 -0.0105 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0089 0.0081 0.0000 0.0000 -0.0000 -0.0000 0.0195 0.0050 0.0251 -0.0034 ( 50.09%) -0.7077* C 5 s( 39.21%)p 1.55( 60.70%)d 0.00( 0.10%) -0.0000 -0.6260 0.0126 -0.0022 -0.0005 0.2018 0.0188 0.0035 0.0044 -0.7520 0.0197 -0.0069 -0.0011 0.0000 0.0000 -0.0000 0.0000 0.0141 0.0077 0.0000 -0.0000 -0.0000 -0.0000 0.0035 0.0131 0.0226 0.0028 329. (0.01510) BD*( 1) C 4 - H 13 ( 38.66%) 0.6218* C 4 s( 28.62%)p 2.49( 71.32%)d 0.00( 0.05%) 0.0004 -0.5346 0.0198 -0.0011 0.0014 -0.5440 -0.0085 -0.0004 0.0013 -0.6459 -0.0064 0.0018 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.0095 -0.0000 -0.0000 -0.0000 -0.0000 0.0069 -0.0023 0.0124 0.0008 ( 61.34%) -0.7832* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0006 0.0133 0.0142 0.0000 330. (0.02631) BD*( 1) C 5 - C 6 ( 49.68%) 0.7049* C 5 s( 39.19%)p 1.55( 60.72%)d 0.00( 0.09%) -0.0000 -0.6259 0.0139 -0.0007 0.0003 0.4434 0.0091 0.0056 0.0057 0.6401 -0.0264 0.0043 -0.0012 0.0000 0.0000 -0.0000 0.0000 -0.0124 -0.0143 0.0000 -0.0000 -0.0000 -0.0000 -0.0067 0.0055 0.0209 0.0033 ( 50.32%) -0.7093* C 6 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) -0.0000 -0.5951 0.0160 -0.0046 -0.0003 -0.5356 0.0408 0.0045 0.0018 -0.5962 -0.0123 0.0109 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0219 -0.0080 -0.0000 -0.0000 -0.0000 -0.0000 0.0098 -0.0021 0.0258 -0.0035 331. (0.37473) BD*( 2) C 5 - C 6 ( 46.11%) 0.6791* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.9998 0.0023 0.0151 -0.0042 -0.0000 0.0000 -0.0001 0.0131 0.0048 0.0036 0.0000 0.0000 0.0000 0.0000 ( 53.89%) -0.7341* C 6 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 -0.9996 -0.0063 -0.0181 -0.0021 -0.0000 -0.0000 -0.0020 -0.0037 -0.0203 -0.0042 -0.0000 0.0000 -0.0000 0.0000 332. (0.03658) BD*( 1) C 5 -Br 12 ( 50.31%) 0.7093* C 5 s( 21.43%)p 3.65( 78.16%)d 0.02( 0.41%) -0.0001 0.4619 0.0310 -0.0046 -0.0003 0.8706 0.0256 0.0077 -0.0070 -0.1511 -0.0030 -0.0016 0.0009 0.0000 0.0000 -0.0000 0.0000 -0.0161 -0.0006 0.0000 -0.0000 -0.0000 -0.0000 0.0429 0.0023 -0.0436 0.0099 ( 49.69%) -0.7049*Br 12 s( 13.28%)p 6.52( 86.56%)d 0.01( 0.16%) 0.0000 0.0000 0.0002 0.3615 -0.0459 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.9148 0.0605 -0.0031 -0.0014 -0.0004 0.0000 -0.0000 0.0000 0.1583 -0.0105 0.0003 0.0004 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0112 0.0040 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 -0.0113 0.0008 0.0000 -0.0180 0.0079 -0.0002 333. (0.01818) BD*( 1) C 6 - C 7 ( 49.42%) 0.7030* C 6 s( 35.61%)p 1.80( 64.26%)d 0.00( 0.14%) 0.0003 -0.5966 0.0122 0.0057 -0.0005 0.7918 -0.0207 -0.0108 0.0014 -0.1157 -0.0399 0.0065 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0149 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0187 -0.0067 0.0269 -0.0065 ( 50.58%) -0.7112* C 7 s( 35.33%)p 1.83( 64.57%)d 0.00( 0.10%) -0.0001 -0.5942 0.0134 0.0009 0.0007 -0.7847 0.0109 -0.0140 -0.0001 0.1666 -0.0435 -0.0020 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0008 0.0055 -0.0000 -0.0000 -0.0000 -0.0000 -0.0163 -0.0105 0.0248 -0.0028 334. (0.01429) BD*( 1) C 6 - H 11 ( 38.70%) 0.6221* C 6 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) -0.0004 0.5364 0.0212 0.0014 -0.0009 0.2878 0.0127 -0.0005 -0.0017 -0.7926 -0.0122 -0.0013 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0088 -0.0077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0146 -0.0055 -0.0099 -0.0019 ( 61.30%) -0.7829* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0010 -0.0064 0.0188 -0.0000 335. (0.01454) BD*( 1) C 7 - C 8 ( 50.01%) 0.7072* C 7 s( 36.11%)p 1.77( 63.78%)d 0.00( 0.11%) 0.0001 0.6008 -0.0111 0.0002 0.0005 -0.2979 0.0440 0.0003 0.0018 0.7396 -0.0008 0.0131 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0072 -0.0253 0.0031 ( 49.99%) -0.7070* C 8 s( 35.88%)p 1.78( 64.01%)d 0.00( 0.11%) 0.0000 0.5987 -0.0189 -0.0002 0.0002 0.2518 0.0347 -0.0075 0.0012 -0.7580 0.0291 0.0088 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0152 -0.0061 -0.0000 -0.0000 -0.0000 -0.0000 -0.0096 -0.0090 -0.0244 0.0036 336. (0.28680) BD*( 2) C 7 - C 8 ( 48.32%) 0.6951* 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 -0.9996 -0.0161 0.0165 -0.0034 -0.0000 -0.0000 -0.0058 0.0007 -0.0166 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.68%) -0.7189* C 8 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 -0.9995 -0.0109 -0.0185 -0.0022 -0.0000 -0.0000 -0.0180 -0.0008 0.0089 0.0060 -0.0000 -0.0000 -0.0000 -0.0000 337. (0.01387) BD*( 1) C 7 - H 10 ( 39.25%) 0.6265* C 7 s( 28.44%)p 2.51( 71.52%)d 0.00( 0.05%) -0.0004 0.5329 0.0202 0.0007 0.0003 -0.5407 -0.0076 0.0017 0.0010 -0.6500 -0.0140 0.0024 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0160 0.0104 -0.0000 -0.0000 -0.0000 -0.0000 -0.0010 -0.0028 -0.0077 -0.0040 ( 60.75%) -0.7794* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 0.0135 0.0155 -0.0000 338. (0.01511) BD*( 1) C 8 - H 9 ( 38.16%) 0.6178* C 8 s( 29.12%)p 2.43( 70.84%)d 0.00( 0.04%) -0.0004 0.5392 0.0200 0.0011 -0.0011 -0.8281 -0.0122 -0.0026 0.0025 0.1500 0.0016 -0.0022 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0065 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 0.0133 0.0092 -0.0099 -0.0028 ( 61.84%) -0.7864* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0008 0.0204 -0.0054 -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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 230.9 90.0 232.7 1.8 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 291.9 90.0 290.6 1.3 90.0 110.5 1.4 7. BD ( 2) C 2 - O 14 90.0 171.7 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 2) C 3 - C 4 90.0 349.9 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 289.4 -- -- -- 90.0 107.2 2.3 13. BD ( 1) C 5 - C 6 90.0 230.8 90.0 233.1 2.3 -- -- -- 14. BD ( 2) C 5 - C 6 90.0 230.8 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 169.7 -- -- -- 90.0 351.4 1.7 18. BD ( 1) C 7 - C 8 90.0 110.2 90.0 108.5 1.7 90.0 291.2 1.0 19. BD ( 2) C 7 - C 8 90.0 110.2 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 8 - H 9 90.0 168.9 90.0 170.1 1.2 -- -- -- 46. LP ( 2)Br 12 -- -- 90.0 80.0 -- -- -- -- 47. LP ( 3)Br 12 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1) O 14 -- -- 90.0 169.2 -- -- -- -- 49. LP ( 2) O 14 -- -- 90.0 260.3 -- -- -- -- 324. BD*( 2) C 2 - O 14 90.0 171.7 0.0 0.0 90.0 0.0 0.0 90.0 326. BD*( 2) C 3 - C 4 90.0 349.9 0.0 0.0 90.0 0.0 0.0 90.0 331. BD*( 2) C 5 - C 6 90.0 230.8 0.0 0.0 90.0 0.0 0.0 90.0 336. BD*( 2) C 7 - C 8 90.0 110.2 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 / 95. RY*( 2) C 3 1.74 1.91 0.051 1. BD ( 1) C 1 - C 2 /281. RY*( 1) O 14 0.99 1.55 0.035 1. BD ( 1) C 1 - C 2 /323. BD*( 1) C 2 - O 14 0.72 1.25 0.027 1. BD ( 1) C 1 - C 2 /327. BD*( 1) C 3 - C 8 2.31 1.20 0.047 2. BD ( 1) C 1 - H 15 /322. BD*( 1) C 2 - C 3 3.90 0.93 0.055 2. BD ( 1) C 1 - H 15 /323. BD*( 1) C 2 - O 14 0.91 1.12 0.029 3. BD ( 1) C 1 - H 16 /323. BD*( 1) C 2 - O 14 1.90 1.12 0.041 3. BD ( 1) C 1 - H 16 /324. BD*( 2) C 2 - O 14 4.89 0.53 0.047 4. BD ( 1) C 1 - H 17 /323. BD*( 1) C 2 - O 14 1.90 1.12 0.041 4. BD ( 1) C 1 - H 17 /324. BD*( 2) C 2 - O 14 4.89 0.53 0.047 5. BD ( 1) C 2 - C 3 / 50. RY*( 1) C 1 1.02 1.53 0.035 5. BD ( 1) C 2 - C 3 /116. RY*( 1) C 4 1.02 1.77 0.038 5. BD ( 1) C 2 - C 3 /204. RY*( 1) C 8 1.40 1.99 0.047 5. BD ( 1) C 2 - C 3 /281. RY*( 1) O 14 1.36 1.56 0.041 5. BD ( 1) C 2 - C 3 /319. BD*( 1) C 1 - H 15 0.74 1.06 0.025 5. BD ( 1) C 2 - C 3 /323. BD*( 1) C 2 - O 14 0.77 1.26 0.028 5. BD ( 1) C 2 - C 3 /325. BD*( 1) C 3 - C 4 2.07 1.21 0.045 5. BD ( 1) C 2 - C 3 /327. BD*( 1) C 3 - C 8 1.89 1.21 0.043 5. BD ( 1) C 2 - C 3 /328. BD*( 1) C 4 - C 5 2.21 1.21 0.046 5. BD ( 1) C 2 - C 3 /335. BD*( 1) C 7 - C 8 2.38 1.23 0.048 6. BD ( 1) C 2 - O 14 / 72. RY*( 1) C 2 1.71 2.10 0.054 6. BD ( 1) C 2 - O 14 / 95. RY*( 2) C 3 1.08 2.35 0.045 6. BD ( 1) C 2 - O 14 /318. BD*( 1) C 1 - C 2 0.77 1.46 0.030 6. BD ( 1) C 2 - O 14 /322. BD*( 1) C 2 - C 3 1.07 1.50 0.036 6. BD ( 1) C 2 - O 14 /325. BD*( 1) C 3 - C 4 1.31 1.63 0.041 7. BD ( 2) C 2 - O 14 /320. BD*( 1) C 1 - H 16 1.62 0.76 0.032 7. BD ( 2) C 2 - O 14 /321. BD*( 1) C 1 - H 17 1.62 0.76 0.032 7. BD ( 2) C 2 - O 14 /326. BD*( 2) C 3 - C 4 4.97 0.40 0.043 8. BD ( 1) C 3 - C 4 / 72. RY*( 1) C 2 0.57 1.73 0.028 8. BD ( 1) C 3 - C 4 / 74. RY*( 3) C 2 0.57 2.74 0.036 8. BD ( 1) C 3 - C 4 /138. RY*( 1) C 5 1.22 1.70 0.041 8. BD ( 1) C 3 - C 4 /139. RY*( 2) C 5 0.86 1.40 0.031 8. BD ( 1) C 3 - C 4 /204. RY*( 1) C 8 1.13 2.04 0.043 8. BD ( 1) C 3 - C 4 /322. BD*( 1) C 2 - C 3 1.45 1.13 0.036 8. BD ( 1) C 3 - C 4 /323. BD*( 1) C 2 - O 14 1.47 1.32 0.039 8. BD ( 1) C 3 - C 4 /327. BD*( 1) C 3 - C 8 3.67 1.26 0.061 8. BD ( 1) C 3 - C 4 /328. BD*( 1) C 4 - C 5 4.20 1.26 0.065 8. BD ( 1) C 3 - C 4 /329. BD*( 1) C 4 - H 13 1.29 1.13 0.034 8. BD ( 1) C 3 - C 4 /332. BD*( 1) C 5 -Br 12 5.51 0.79 0.059 8. BD ( 1) C 3 - C 4 /338. BD*( 1) C 8 - H 9 2.13 1.15 0.044 9. BD ( 2) C 3 - C 4 /140. RY*( 3) C 5 0.70 1.03 0.026 9. BD ( 2) C 3 - C 4 /206. RY*( 3) C 8 1.51 0.84 0.035 9. BD ( 2) C 3 - C 4 /324. BD*( 2) C 2 - O 14 17.80 0.28 0.067 9. BD ( 2) C 3 - C 4 /331. BD*( 2) C 5 - C 6 19.98 0.27 0.066 9. BD ( 2) C 3 - C 4 /336. BD*( 2) C 7 - C 8 19.19 0.29 0.068 10. BD ( 1) C 3 - C 8 / 72. RY*( 1) C 2 1.68 1.72 0.048 10. BD ( 1) C 3 - C 8 /117. RY*( 2) C 4 1.08 1.81 0.040 10. BD ( 1) C 3 - C 8 /182. RY*( 1) C 7 1.35 1.94 0.046 10. BD ( 1) C 3 - C 8 /183. RY*( 2) C 7 1.40 2.09 0.049 10. BD ( 1) C 3 - C 8 /318. BD*( 1) C 1 - C 2 1.88 1.08 0.040 10. BD ( 1) C 3 - C 8 /322. BD*( 1) C 2 - C 3 1.81 1.12 0.041 10. BD ( 1) C 3 - C 8 /325. BD*( 1) C 3 - C 4 3.73 1.25 0.061 10. BD ( 1) C 3 - C 8 /329. BD*( 1) C 4 - H 13 2.70 1.12 0.049 10. BD ( 1) C 3 - C 8 /335. BD*( 1) C 7 - C 8 2.73 1.27 0.053 10. BD ( 1) C 3 - C 8 /337. BD*( 1) C 7 - H 10 2.44 1.13 0.047 10. BD ( 1) C 3 - C 8 /338. BD*( 1) C 8 - H 9 1.06 1.14 0.031 11. BD ( 1) C 4 - C 5 / 94. RY*( 1) C 3 1.01 2.08 0.041 11. BD ( 1) C 4 - C 5 / 95. RY*( 2) C 3 1.53 2.01 0.050 11. BD ( 1) C 4 - C 5 /160. RY*( 1) C 6 1.89 1.88 0.053 11. BD ( 1) C 4 - C 5 /161. RY*( 2) C 6 0.67 1.72 0.030 11. BD ( 1) C 4 - C 5 /322. BD*( 1) C 2 - C 3 2.85 1.16 0.052 11. BD ( 1) C 4 - C 5 /325. BD*( 1) C 3 - C 4 3.71 1.29 0.062 11. BD ( 1) C 4 - C 5 /329. BD*( 1) C 4 - H 13 1.58 1.16 0.038 11. BD ( 1) C 4 - C 5 /330. BD*( 1) C 5 - C 6 3.27 1.29 0.058 11. BD ( 1) C 4 - C 5 /334. BD*( 1) C 6 - H 11 2.30 1.16 0.046 12. BD ( 1) C 4 - H 13 / 94. RY*( 1) C 3 1.73 1.88 0.051 12. BD ( 1) C 4 - H 13 /138. RY*( 1) C 5 1.16 1.53 0.038 12. BD ( 1) C 4 - H 13 /325. BD*( 1) C 3 - C 4 0.93 1.09 0.028 12. BD ( 1) C 4 - H 13 /327. BD*( 1) C 3 - C 8 4.04 1.09 0.059 12. BD ( 1) C 4 - H 13 /328. BD*( 1) C 4 - C 5 1.24 1.09 0.033 12. BD ( 1) C 4 - H 13 /330. BD*( 1) C 5 - C 6 4.47 1.09 0.062 13. BD ( 1) C 5 - C 6 /116. RY*( 1) C 4 2.08 1.86 0.056 13. BD ( 1) C 5 - C 6 /117. RY*( 2) C 4 0.52 1.85 0.028 13. BD ( 1) C 5 - C 6 /182. RY*( 1) C 7 1.48 1.98 0.049 13. BD ( 1) C 5 - C 6 /183. RY*( 2) C 7 1.20 2.13 0.045 13. BD ( 1) C 5 - C 6 /328. BD*( 1) C 4 - C 5 3.30 1.30 0.058 13. BD ( 1) C 5 - C 6 /329. BD*( 1) C 4 - H 13 2.46 1.16 0.048 13. BD ( 1) C 5 - C 6 /333. BD*( 1) C 6 - C 7 3.01 1.29 0.056 13. BD ( 1) C 5 - C 6 /334. BD*( 1) C 6 - H 11 1.40 1.16 0.036 13. BD ( 1) C 5 - C 6 /337. BD*( 1) C 7 - H 10 2.00 1.17 0.043 14. BD ( 2) C 5 - C 6 /118. RY*( 3) C 4 2.26 0.84 0.043 14. BD ( 2) C 5 - C 6 /185. RY*( 4) C 7 1.04 0.78 0.028 14. BD ( 2) C 5 - C 6 /241. RY*( 1)Br 12 1.46 0.89 0.035 14. BD ( 2) C 5 - C 6 /326. BD*( 2) C 3 - C 4 20.72 0.30 0.071 14. BD ( 2) C 5 - C 6 /336. BD*( 2) C 7 - C 8 16.34 0.30 0.064 15. BD ( 1) C 5 -Br 12 /116. RY*( 1) C 4 0.89 1.76 0.035 15. BD ( 1) C 5 -Br 12 /160. RY*( 1) C 6 0.86 1.79 0.035 15. BD ( 1) C 5 -Br 12 /325. BD*( 1) C 3 - C 4 2.91 1.20 0.053 15. BD ( 1) C 5 -Br 12 /333. BD*( 1) C 6 - C 7 2.73 1.20 0.051 16. BD ( 1) C 6 - C 7 /138. RY*( 1) C 5 0.55 1.70 0.027 16. BD ( 1) C 6 - C 7 /139. RY*( 2) C 5 1.39 1.40 0.040 16. BD ( 1) C 6 - C 7 /204. RY*( 1) C 8 0.68 2.04 0.033 16. BD ( 1) C 6 - C 7 /205. RY*( 2) C 8 2.23 1.76 0.056 16. BD ( 1) C 6 - C 7 /330. BD*( 1) C 5 - C 6 3.89 1.26 0.063 16. BD ( 1) C 6 - C 7 /332. BD*( 1) C 5 -Br 12 5.79 0.79 0.060 16. BD ( 1) C 6 - C 7 /334. BD*( 1) C 6 - H 11 1.07 1.13 0.031 16. BD ( 1) C 6 - C 7 /335. BD*( 1) C 7 - C 8 2.58 1.28 0.051 16. BD ( 1) C 6 - C 7 /337. BD*( 1) C 7 - H 10 0.90 1.14 0.029 16. BD ( 1) C 6 - C 7 /338. BD*( 1) C 8 - H 9 2.39 1.15 0.047 17. BD ( 1) C 6 - H 11 /138. RY*( 1) C 5 1.55 1.52 0.044 17. BD ( 1) C 6 - H 11 /142. RY*( 5) C 5 0.55 2.34 0.032 17. BD ( 1) C 6 - H 11 /182. RY*( 1) C 7 1.33 1.77 0.043 17. BD ( 1) C 6 - H 11 /184. RY*( 3) C 7 0.67 2.28 0.035 17. BD ( 1) C 6 - H 11 /328. BD*( 1) C 4 - C 5 4.59 1.09 0.063 17. BD ( 1) C 6 - H 11 /330. BD*( 1) C 5 - C 6 1.14 1.08 0.031 17. BD ( 1) C 6 - H 11 /333. BD*( 1) C 6 - C 7 0.71 1.08 0.025 17. BD ( 1) C 6 - H 11 /335. BD*( 1) C 7 - C 8 3.51 1.10 0.056 17. BD ( 1) C 6 - H 11 /337. BD*( 1) C 7 - H 10 0.51 0.96 0.020 18. BD ( 1) C 7 - C 8 / 94. RY*( 1) C 3 1.78 2.05 0.054 18. BD ( 1) C 7 - C 8 / 95. RY*( 2) C 3 0.59 1.98 0.031 18. BD ( 1) C 7 - C 8 /161. RY*( 2) C 6 2.32 1.69 0.056 18. BD ( 1) C 7 - C 8 /322. BD*( 1) C 2 - C 3 3.06 1.13 0.053 18. BD ( 1) C 7 - C 8 /327. BD*( 1) C 3 - C 8 3.12 1.27 0.056 18. BD ( 1) C 7 - C 8 /333. BD*( 1) C 6 - C 7 2.66 1.27 0.052 18. BD ( 1) C 7 - C 8 /334. BD*( 1) C 6 - H 11 2.40 1.13 0.047 18. BD ( 1) C 7 - C 8 /337. BD*( 1) C 7 - H 10 1.05 1.14 0.031 18. BD ( 1) C 7 - C 8 /338. BD*( 1) C 8 - H 9 1.14 1.15 0.032 19. BD ( 2) C 7 - C 8 / 97. RY*( 4) C 3 0.69 1.04 0.026 19. BD ( 2) C 7 - C 8 /326. BD*( 2) C 3 - C 4 20.23 0.28 0.067 19. BD ( 2) C 7 - C 8 /331. BD*( 2) C 5 - C 6 23.51 0.27 0.071 20. BD ( 1) C 7 - H 10 /160. RY*( 1) C 6 1.38 1.67 0.043 20. BD ( 1) C 7 - H 10 /204. RY*( 1) C 8 1.55 1.86 0.048 20. BD ( 1) C 7 - H 10 /208. RY*( 5) C 8 0.79 2.64 0.041 20. BD ( 1) C 7 - H 10 /327. BD*( 1) C 3 - C 8 3.81 1.08 0.057 20. BD ( 1) C 7 - H 10 /330. BD*( 1) C 5 - C 6 3.69 1.08 0.056 20. BD ( 1) C 7 - H 10 /333. BD*( 1) C 6 - C 7 0.54 1.08 0.022 20. BD ( 1) C 7 - H 10 /335. BD*( 1) C 7 - C 8 0.66 1.10 0.024 21. BD ( 1) C 8 - H 9 / 94. RY*( 1) C 3 1.34 1.86 0.045 21. BD ( 1) C 8 - H 9 / 96. RY*( 3) C 3 0.72 2.04 0.034 21. BD ( 1) C 8 - H 9 /182. RY*( 1) C 7 1.32 1.75 0.043 21. BD ( 1) C 8 - H 9 /325. BD*( 1) C 3 - C 4 4.62 1.07 0.063 21. BD ( 1) C 8 - H 9 /327. BD*( 1) C 3 - C 8 0.84 1.07 0.027 21. BD ( 1) C 8 - H 9 /333. BD*( 1) C 6 - C 7 3.84 1.07 0.057 21. BD ( 1) C 8 - H 9 /335. BD*( 1) C 7 - C 8 0.74 1.09 0.025 21. BD ( 1) C 8 - H 9 /337. BD*( 1) C 7 - H 10 0.56 0.94 0.020 22. CR ( 1) C 1 / 73. RY*( 2) C 2 0.76 11.86 0.085 22. CR ( 1) C 1 / 74. RY*( 3) C 2 0.65 12.07 0.079 22. CR ( 1) C 1 /303. RY*( 1) H 15 0.58 11.03 0.071 23. CR ( 1) C 2 / 51. RY*( 2) C 1 0.55 11.09 0.070 23. CR ( 1) C 2 / 94. RY*( 1) C 3 0.97 11.48 0.094 23. CR ( 1) C 2 /325. BD*( 1) C 3 - C 4 0.66 10.69 0.076 24. CR ( 1) C 3 / 73. RY*( 2) C 2 1.06 11.87 0.100 24. CR ( 1) C 3 /116. RY*( 1) C 4 0.58 11.17 0.072 24. CR ( 1) C 3 /117. RY*( 2) C 4 0.61 11.16 0.074 24. CR ( 1) C 3 /205. RY*( 2) C 8 1.48 11.10 0.115 24. CR ( 1) C 3 /328. BD*( 1) C 4 - C 5 0.70 10.61 0.078 24. CR ( 1) C 3 /335. BD*( 1) C 7 - C 8 0.65 10.62 0.075 25. CR ( 1) C 4 / 94. RY*( 1) C 3 0.76 11.39 0.083 25. CR ( 1) C 4 / 95. RY*( 2) C 3 1.52 11.31 0.117 25. CR ( 1) C 4 /139. RY*( 2) C 5 2.74 10.73 0.153 25. CR ( 1) C 4 /322. BD*( 1) C 2 - C 3 0.68 10.46 0.077 25. CR ( 1) C 4 /327. BD*( 1) C 3 - C 8 0.80 10.60 0.083 25. CR ( 1) C 4 /330. BD*( 1) C 5 - C 6 0.99 10.60 0.092 25. CR ( 1) C 4 /332. BD*( 1) C 5 -Br 12 1.02 10.12 0.091 26. CR ( 1) C 5 /117. RY*( 2) C 4 1.86 11.22 0.129 26. CR ( 1) C 5 /161. RY*( 2) C 6 1.93 11.09 0.131 26. CR ( 1) C 5 /325. BD*( 1) C 3 - C 4 0.73 10.66 0.079 26. CR ( 1) C 5 /328. BD*( 1) C 4 - C 5 0.63 10.66 0.074 26. CR ( 1) C 5 /330. BD*( 1) C 5 - C 6 0.61 10.66 0.073 26. CR ( 1) C 5 /332. BD*( 1) C 5 -Br 12 2.58 10.19 0.146 26. CR ( 1) C 5 /333. BD*( 1) C 6 - C 7 0.63 10.66 0.074 27. CR ( 1) C 6 /138. RY*( 1) C 5 0.85 11.04 0.087 27. CR ( 1) C 6 /139. RY*( 2) C 5 2.09 10.73 0.134 27. CR ( 1) C 6 /183. RY*( 2) C 7 1.47 11.43 0.116 27. CR ( 1) C 6 /328. BD*( 1) C 4 - C 5 1.00 10.60 0.093 27. CR ( 1) C 6 /332. BD*( 1) C 5 -Br 12 1.05 10.12 0.093 27. CR ( 1) C 6 /335. BD*( 1) C 7 - C 8 0.71 10.61 0.078 28. CR ( 1) C 7 /160. RY*( 1) C 6 0.53 11.19 0.069 28. CR ( 1) C 7 /161. RY*( 2) C 6 1.08 11.03 0.097 28. CR ( 1) C 7 /204. RY*( 1) C 8 0.51 11.38 0.068 28. CR ( 1) C 7 /205. RY*( 2) C 8 1.20 11.10 0.103 28. CR ( 1) C 7 /327. BD*( 1) C 3 - C 8 0.73 10.60 0.079 28. CR ( 1) C 7 /330. BD*( 1) C 5 - C 6 0.73 10.60 0.079 29. CR ( 1) C 8 / 95. RY*( 2) C 3 1.63 11.30 0.121 29. CR ( 1) C 8 /183. RY*( 2) C 7 1.45 11.42 0.115 29. CR ( 1) C 8 /322. BD*( 1) C 2 - C 3 0.66 10.46 0.076 29. CR ( 1) C 8 /325. BD*( 1) C 3 - C 4 0.88 10.59 0.087 29. CR ( 1) C 8 /333. BD*( 1) C 6 - C 7 0.74 10.59 0.079 32. CR ( 3)Br 12 /138. RY*( 1) C 5 1.66 12.54 0.129 32. CR ( 3)Br 12 /328. BD*( 1) C 4 - C 5 0.85 12.10 0.091 32. CR ( 3)Br 12 /330. BD*( 1) C 5 - C 6 0.84 12.10 0.090 44. CR ( 1) O 14 / 72. RY*( 1) C 2 6.41 19.87 0.320 44. CR ( 1) O 14 /318. BD*( 1) C 1 - C 2 0.56 19.23 0.094 44. CR ( 1) O 14 /322. BD*( 1) C 2 - C 3 0.54 19.27 0.092 45. LP ( 1)Br 12 /138. RY*( 1) C 5 2.30 1.98 0.060 45. LP ( 1)Br 12 /328. BD*( 1) C 4 - C 5 1.64 1.55 0.045 45. LP ( 1)Br 12 /330. BD*( 1) C 5 - C 6 1.58 1.54 0.044 46. LP ( 2)Br 12 /139. RY*( 2) C 5 0.77 0.99 0.025 46. LP ( 2)Br 12 /328. BD*( 1) C 4 - C 5 3.26 0.85 0.047 46. LP ( 2)Br 12 /330. BD*( 1) C 5 - C 6 3.32 0.85 0.047 47. LP ( 3)Br 12 /140. RY*( 3) C 5 0.65 1.06 0.024 47. LP ( 3)Br 12 /331. BD*( 2) C 5 - C 6 9.57 0.30 0.052 48. LP ( 1) O 14 / 72. RY*( 1) C 2 15.62 1.71 0.146 48. LP ( 1) O 14 / 90. RY*( 19) C 2 1.19 2.62 0.050 48. LP ( 1) O 14 /318. BD*( 1) C 1 - C 2 1.57 1.07 0.037 48. LP ( 1) O 14 /322. BD*( 1) C 2 - C 3 1.74 1.11 0.040 49. LP ( 2) O 14 / 73. RY*( 2) C 2 0.98 2.09 0.042 49. LP ( 2) O 14 / 74. RY*( 3) C 2 1.41 2.30 0.052 49. LP ( 2) O 14 /318. BD*( 1) C 1 - C 2 20.43 0.65 0.104 49. LP ( 2) O 14 /322. BD*( 1) C 2 - C 3 20.19 0.69 0.106 324. BD*( 2) C 2 - O 14 / 81. RY*( 10) C 2 0.62 1.47 0.107 324. BD*( 2) C 2 - O 14 /282. RY*( 2) O 14 0.58 0.76 0.074 324. BD*( 2) C 2 - O 14 /320. BD*( 1) C 1 - H 16 0.55 0.37 0.049 324. BD*( 2) C 2 - O 14 /321. BD*( 1) C 1 - H 17 0.55 0.37 0.049 324. BD*( 2) C 2 - O 14 /336. BD*( 2) C 7 - C 8 0.76 0.01 0.006 326. BD*( 2) C 3 - C 4 /118. RY*( 3) C 4 1.56 0.54 0.061 326. BD*( 2) C 3 - C 4 /206. RY*( 3) C 8 0.57 0.55 0.037 331. BD*( 2) C 5 - C 6 /118. RY*( 3) C 4 0.86 0.56 0.045 331. BD*( 2) C 5 - C 6 /140. RY*( 3) C 5 1.17 0.76 0.061 331. BD*( 2) C 5 - C 6 /163. RY*( 4) C 6 3.01 0.79 0.100 331. BD*( 2) C 5 - C 6 /326. BD*( 2) C 3 - C 4 239.42 0.01 0.081 331. BD*( 2) C 5 - C 6 /336. BD*( 2) C 7 - C 8 142.58 0.02 0.083 336. BD*( 2) C 7 - C 8 /185. RY*( 4) C 7 1.80 0.48 0.069 336. BD*( 2) C 7 - C 8 /206. RY*( 3) C 8 1.21 0.55 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H7OBr) 1. BD ( 1) C 1 - C 2 1.98934 -0.65389 327(v),95(v),281(v),323(g) 2. BD ( 1) C 1 - H 15 1.98853 -0.51968 322(v),323(v) 3. BD ( 1) C 1 - H 16 1.97208 -0.52545 324(v),323(v) 4. BD ( 1) C 1 - H 17 1.97208 -0.52545 324(v),323(v) 5. BD ( 1) C 2 - C 3 1.97664 -0.66480 335(v),328(v),325(g),327(g) 204(v),281(v),116(v),50(v) 323(g),319(v) 6. BD ( 1) C 2 - O 14 1.99484 -1.09107 72(g),325(v),322(g),95(v) 318(g) 7. BD ( 2) C 2 - O 14 1.97208 -0.38908 326(v),320(v),321(v) 8. BD ( 1) C 3 - C 4 1.96619 -0.71928 332(v),328(g),327(g),338(v) 323(v),322(g),329(g),138(v) 204(v),139(v),74(v),72(v) 9. BD ( 2) C 3 - C 4 1.64371 -0.27582 331(v),324(v),336(v),206(v) 140(v) 10. BD ( 1) C 3 - C 8 1.97290 -0.71104 325(g),335(g),329(v),337(v) 318(v),322(g),72(v),183(v) 182(v),117(v),338(g) 11. BD ( 1) C 4 - C 5 1.97903 -0.75175 325(g),330(g),322(v),334(v) 160(v),329(g),95(v),94(v) 161(v) 12. BD ( 1) C 4 - H 13 1.97626 -0.54527 330(v),327(v),94(v),328(g) 138(v),325(g) 13. BD ( 1) C 5 - C 6 1.97968 -0.75068 328(g),333(g),329(v),116(v) 337(v),182(v),334(g),183(v) 117(v) 14. BD ( 2) C 5 - C 6 1.66982 -0.29019 326(v),336(v),118(v),241(v) 185(v) 15. BD ( 1) C 5 -Br 12 1.98410 -0.65769 325(v),333(v),116(v),160(v) 16. BD ( 1) C 6 - C 7 1.96968 -0.72015 332(v),330(g),335(g),338(v) 205(v),139(v),334(g),337(g) 204(v),138(v) 17. BD ( 1) C 6 - H 11 1.97798 -0.54201 328(v),335(v),138(v),182(v) 330(g),333(g),184(v),142(v) 337(v) 18. BD ( 1) C 7 - C 8 1.97902 -0.72273 322(v),327(g),333(g),334(v) 161(v),94(v),338(g),337(g) 95(v) 19. BD ( 2) C 7 - C 8 1.64468 -0.27141 331(v),326(v),97(v) 20. BD ( 1) C 7 - H 10 1.97844 -0.53565 327(v),330(v),204(v),160(v) 208(v),335(g),333(g) 21. BD ( 1) C 8 - H 9 1.97714 -0.52653 325(v),333(v),94(v),182(v) 327(g),335(g),96(v),337(v) 22. CR ( 1) C 1 1.99927 -10.04411 73(v),74(v),303(v) 23. CR ( 1) C 2 1.99929 -10.14957 94(v),325(v),51(v),327(v) 24. CR ( 1) C 3 1.99892 -10.06106 205(v),73(v),328(v),335(v) 117(v),116(v) 25. CR ( 1) C 4 1.99887 -10.05343 139(v),95(v),332(v),330(v) 327(v),94(v),322(v) 26. CR ( 1) C 5 1.99858 -10.11679 332(g),161(v),117(v),325(v) 328(g),333(v),330(g) 27. CR ( 1) C 6 1.99894 -10.05452 139(v),183(v),332(v),328(v) 138(v),335(v) 28. CR ( 1) C 7 1.99915 -10.05439 205(v),161(v),327(v),330(v) 160(v),204(v) 29. CR ( 1) C 8 1.99906 -10.04669 95(v),183(v),325(v),333(v) 322(v) 30. CR ( 1)Br 12 2.00000 -481.32802 31. CR ( 2)Br 12 2.00000 -60.73339 32. CR ( 3)Br 12 1.99977 -11.55719 138(v),328(v),330(v) 33. CR ( 4)Br 12 2.00000 -56.05698 34. CR ( 5)Br 12 1.99986 -6.76811 35. CR ( 6)Br 12 2.00000 -56.05334 36. CR ( 7)Br 12 1.99998 -6.75927 37. CR ( 8)Br 12 2.00000 -56.05331 38. CR ( 9)Br 12 1.99999 -6.75922 39. CR ( 10)Br 12 1.99990 -2.63942 40. CR ( 11)Br 12 1.99994 -2.63934 41. CR ( 12)Br 12 1.99999 -2.62982 42. CR ( 13)Br 12 1.99976 -2.63931 43. CR ( 14)Br 12 1.99989 -2.63291 44. CR ( 1) O 14 1.99975 -18.85621 72(v),318(v),322(v) 45. LP ( 1)Br 12 1.99341 -1.00185 138(v),328(v),330(v) 46. LP ( 2)Br 12 1.97598 -0.30837 330(v),328(v),139(v) 47. LP ( 3)Br 12 1.93837 -0.30704 331(v),140(v) 48. LP ( 1) O 14 1.97893 -0.69897 72(v),322(v),318(v),90(v) 49. LP ( 2) O 14 1.89142 -0.27718 318(v),322(v),74(v),73(v) 50. RY*( 1) C 1 0.00228 0.86419 51. RY*( 2) C 1 0.00103 0.93619 52. RY*( 3) C 1 0.00058 0.98892 53. RY*( 4) C 1 0.00029 1.00778 54. RY*( 5) C 1 0.00021 1.79675 55. RY*( 6) C 1 0.00017 1.36393 56. RY*( 7) C 1 0.00016 1.12284 57. RY*( 8) C 1 0.00006 2.32075 58. RY*( 9) C 1 0.00004 0.66389 59. RY*( 10) C 1 0.00003 0.94137 60. RY*( 11) C 1 0.00001 0.42952 61. RY*( 12) C 1 0.00000 2.96117 62. RY*( 13) C 1 0.00000 1.18298 63. RY*( 14) C 1 0.00000 3.57483 64. RY*( 15) C 1 0.00000 22.77327 65. RY*( 16) C 1 0.00000 3.03894 66. RY*( 17) C 1 0.00000 0.48942 67. RY*( 18) C 1 0.00000 3.08275 68. RY*( 19) C 1 0.00001 2.83080 69. RY*( 20) C 1 0.00000 3.39876 70. RY*( 21) C 1 0.00000 1.03878 71. RY*( 22) C 1 0.00000 3.35773 72. RY*( 1) C 2 0.01603 1.01076 73. RY*( 2) C 2 0.00389 1.81242 74. RY*( 3) C 2 0.00191 2.02424 75. RY*( 4) C 2 0.00141 1.67003 76. RY*( 5) C 2 0.00072 1.65568 77. RY*( 6) C 2 0.00059 1.75655 78. RY*( 7) C 2 0.00036 2.49861 79. RY*( 8) C 2 0.00028 1.46544 80. RY*( 9) C 2 0.00013 3.77940 81. RY*( 10) C 2 0.00004 1.46994 82. RY*( 11) C 2 0.00005 1.74220 83. RY*( 12) C 2 0.00005 5.62284 84. RY*( 13) C 2 0.00001 2.94602 85. RY*( 14) C 2 0.00001 3.18824 86. RY*( 15) C 2 0.00000 12.74611 87. RY*( 16) C 2 0.00001 5.94530 88. RY*( 17) C 2 0.00000 0.47081 89. RY*( 18) C 2 0.00000 3.02376 90. RY*( 19) C 2 0.00001 1.91944 91. RY*( 20) C 2 0.00001 3.35157 92. RY*( 21) C 2 0.00000 2.65261 93. RY*( 22) C 2 0.00000 2.96367 94. RY*( 1) C 3 0.00681 1.33169 95. RY*( 2) C 3 0.00536 1.25495 96. RY*( 3) C 3 0.00120 1.50919 97. RY*( 4) C 3 0.00076 0.77048 98. RY*( 5) C 3 0.00069 2.08066 99. RY*( 6) C 3 0.00061 2.83525 100. RY*( 7) C 3 0.00049 2.46185 101. RY*( 8) C 3 0.00026 1.67262 102. RY*( 9) C 3 0.00026 2.01137 103. RY*( 10) C 3 0.00012 1.97862 104. RY*( 11) C 3 0.00012 2.23750 105. RY*( 12) C 3 0.00006 2.51173 106. RY*( 13) C 3 0.00007 2.40609 107. RY*( 14) C 3 0.00007 3.03997 108. RY*( 15) C 3 0.00006 1.76005 109. RY*( 16) C 3 0.00003 2.06972 110. RY*( 17) C 3 0.00003 3.25053 111. RY*( 18) C 3 0.00001 2.10975 112. RY*( 19) C 3 0.00000 1.13593 113. RY*( 20) C 3 0.00000 19.03978 114. RY*( 21) C 3 0.00000 2.68057 115. RY*( 22) C 3 0.00000 3.46087 116. RY*( 1) C 4 0.00605 1.10474 117. RY*( 2) C 4 0.00288 1.09873 118. RY*( 3) C 4 0.00119 0.55074 119. RY*( 4) C 4 0.00099 1.51202 120. RY*( 5) C 4 0.00064 1.54682 121. RY*( 6) C 4 0.00045 2.18992 122. RY*( 7) C 4 0.00028 3.09427 123. RY*( 8) C 4 0.00023 1.31077 124. RY*( 9) C 4 0.00023 1.40966 125. RY*( 10) C 4 0.00013 1.75514 126. RY*( 11) C 4 0.00007 1.68661 127. RY*( 12) C 4 0.00004 0.62769 128. RY*( 13) C 4 0.00005 2.96959 129. RY*( 14) C 4 0.00003 4.26368 130. RY*( 15) C 4 0.00002 2.91213 131. RY*( 16) C 4 0.00002 1.67972 132. RY*( 17) C 4 0.00000 2.81359 133. RY*( 18) C 4 0.00000 2.45557 134. RY*( 19) C 4 0.00000 17.62245 135. RY*( 20) C 4 0.00001 4.15909 136. RY*( 21) C 4 0.00000 2.37803 137. RY*( 22) C 4 0.00000 3.54482 138. RY*( 1) C 5 0.00720 0.98059 139. RY*( 2) C 5 0.00621 0.67906 140. RY*( 3) C 5 0.00270 0.75567 141. RY*( 4) C 5 0.00071 1.25152 142. RY*( 5) C 5 0.00061 1.79926 143. RY*( 6) C 5 0.00047 2.61821 144. RY*( 7) C 5 0.00041 2.14370 145. RY*( 8) C 5 0.00033 2.40057 146. RY*( 9) C 5 0.00015 1.50318 147. RY*( 10) C 5 0.00012 3.06909 148. RY*( 11) C 5 0.00005 1.47594 149. RY*( 12) C 5 0.00006 1.08540 150. RY*( 13) C 5 0.00005 3.95883 151. RY*( 14) C 5 0.00002 2.05954 152. RY*( 15) C 5 0.00002 2.15468 153. RY*( 16) C 5 0.00002 2.72379 154. RY*( 17) C 5 0.00001 1.80200 155. RY*( 18) C 5 0.00000 20.47262 156. RY*( 19) C 5 0.00000 0.82462 157. RY*( 20) C 5 0.00000 2.69027 158. RY*( 21) C 5 0.00001 2.51952 159. RY*( 22) C 5 0.00000 3.36286 160. RY*( 1) C 6 0.00646 1.13243 161. RY*( 2) C 6 0.00282 0.97167 162. RY*( 3) C 6 0.00109 1.39820 163. RY*( 4) C 6 0.00108 0.78108 164. RY*( 5) C 6 0.00067 1.55000 165. RY*( 6) C 6 0.00035 2.11954 166. RY*( 7) C 6 0.00032 1.89790 167. RY*( 8) C 6 0.00015 1.37912 168. RY*( 9) C 6 0.00010 2.45273 169. RY*( 10) C 6 0.00006 2.57612 170. RY*( 11) C 6 0.00004 2.39937 171. RY*( 12) C 6 0.00001 2.93470 172. RY*( 13) C 6 0.00001 2.07681 173. RY*( 14) C 6 0.00000 2.42057 174. RY*( 15) C 6 0.00000 0.82276 175. RY*( 16) C 6 0.00000 1.28036 176. RY*( 17) C 6 0.00000 2.80597 177. RY*( 18) C 6 0.00000 2.99480 178. RY*( 19) C 6 0.00001 2.09951 179. RY*( 20) C 6 0.00000 3.31674 180. RY*( 21) C 6 0.00000 18.64255 181. RY*( 22) C 6 0.00000 3.56094 182. RY*( 1) C 7 0.00635 1.22740 183. RY*( 2) C 7 0.00218 1.37644 184. RY*( 3) C 7 0.00066 1.73981 185. RY*( 4) C 7 0.00059 0.49227 186. RY*( 5) C 7 0.00057 1.99763 187. RY*( 6) C 7 0.00037 2.68235 188. RY*( 7) C 7 0.00024 2.08661 189. RY*( 8) C 7 0.00012 1.84092 190. RY*( 9) C 7 0.00007 1.80115 191. RY*( 10) C 7 0.00004 3.44774 192. RY*( 11) C 7 0.00005 2.37890 193. RY*( 12) C 7 0.00003 0.93945 194. RY*( 13) C 7 0.00001 1.34479 195. RY*( 14) C 7 0.00001 2.90270 196. RY*( 15) C 7 0.00000 19.85877 197. RY*( 16) C 7 0.00001 2.13964 198. RY*( 17) C 7 0.00000 0.59363 199. RY*( 18) C 7 0.00000 2.70925 200. RY*( 19) C 7 0.00001 1.37718 201. RY*( 20) C 7 0.00001 2.49996 202. RY*( 21) C 7 0.00000 2.69569 203. RY*( 22) C 7 0.00000 3.38732 204. RY*( 1) C 8 0.00666 1.32273 205. RY*( 2) C 8 0.00302 1.04198 206. RY*( 3) C 8 0.00086 0.55986 207. RY*( 4) C 8 0.00079 1.68470 208. RY*( 5) C 8 0.00066 2.10266 209. RY*( 6) C 8 0.00034 2.85828 210. RY*( 7) C 8 0.00035 1.69920 211. RY*( 8) C 8 0.00021 1.66687 212. RY*( 9) C 8 0.00016 1.72748 213. RY*( 10) C 8 0.00012 0.77965 214. RY*( 11) C 8 0.00006 2.20851 215. RY*( 12) C 8 0.00006 1.95093 216. RY*( 13) C 8 0.00003 4.05696 217. RY*( 14) C 8 0.00001 2.73055 218. RY*( 15) C 8 0.00000 0.93085 219. RY*( 16) C 8 0.00000 2.97684 220. RY*( 17) C 8 0.00001 4.17134 221. RY*( 18) C 8 0.00000 1.41876 222. RY*( 19) C 8 0.00000 2.81834 223. RY*( 20) C 8 0.00001 3.00322 224. RY*( 21) C 8 0.00000 17.34127 225. RY*( 22) C 8 0.00000 3.50695 226. RY*( 1) H 9 0.00101 1.37854 227. RY*( 2) H 9 0.00020 2.08306 228. RY*( 3) H 9 0.00019 1.92550 229. RY*( 4) H 9 0.00006 2.59771 230. RY*( 5) H 9 0.00003 2.46081 231. RY*( 1) H 10 0.00057 1.09952 232. RY*( 2) H 10 0.00020 1.89734 233. RY*( 3) H 10 0.00017 2.13608 234. RY*( 4) H 10 0.00005 2.60022 235. RY*( 5) H 10 0.00004 2.59532 236. RY*( 1) H 11 0.00073 1.14030 237. RY*( 2) H 11 0.00022 1.89121 238. RY*( 3) H 11 0.00020 2.15989 239. RY*( 4) H 11 0.00006 2.54351 240. RY*( 5) H 11 0.00003 2.56404 241. RY*( 1)Br 12 0.00304 0.59538 242. RY*( 2)Br 12 0.00127 0.65309 243. RY*( 3)Br 12 0.00070 0.57076 244. RY*( 4)Br 12 0.00021 0.77037 245. RY*( 5)Br 12 0.00011 0.40818 246. RY*( 6)Br 12 0.00009 0.57388 247. RY*( 7)Br 12 0.00005 0.95251 248. RY*( 8)Br 12 0.00001 2.75121 249. RY*( 9)Br 12 0.00002 1.07275 250. RY*( 10)Br 12 0.00001 1.74479 251. RY*( 11)Br 12 0.00000 957.51693 252. RY*( 12)Br 12 0.00000 102.13899 253. RY*( 13)Br 12 0.00000 2.14003 254. RY*( 14)Br 12 0.00000 11.94357 255. RY*( 15)Br 12 0.00000 285.02077 256. RY*( 16)Br 12 0.00001 0.63070 257. RY*( 17)Br 12 0.00001 0.42302 258. RY*( 18)Br 12 0.00000 1.86565 259. RY*( 19)Br 12 0.00000 12.04061 260. RY*( 20)Br 12 0.00000 285.03041 261. RY*( 21)Br 12 0.00000 14.84744 262. RY*( 22)Br 12 0.00001 1.86428 263. RY*( 23)Br 12 0.00000 6.24989 264. RY*( 24)Br 12 0.00000 0.48039 265. RY*( 25)Br 12 0.00000 1.71955 266. RY*( 26)Br 12 0.00000 6.21789 267. RY*( 27)Br 12 0.00000 11.87675 268. RY*( 28)Br 12 0.00000 1.80323 269. RY*( 29)Br 12 0.00000 6.15060 270. RY*( 30)Br 12 0.00000 285.04365 271. RY*( 31)Br 12 0.00000 1.85893 272. RY*( 32)Br 12 0.00000 5.96023 273. RY*( 33)Br 12 0.00001 0.73342 274. RY*( 34)Br 12 0.00000 1.80379 275. RY*( 35)Br 12 0.00000 6.10575 276. RY*( 1) H 13 0.00089 1.21205 277. RY*( 2) H 13 0.00023 1.89907 278. RY*( 3) H 13 0.00019 2.03380 279. RY*( 4) H 13 0.00008 2.55209 280. RY*( 5) H 13 0.00004 2.66670 281. RY*( 1) O 14 0.00468 0.89364 282. RY*( 2) O 14 0.00073 0.76351 283. RY*( 3) O 14 0.00059 1.33273 284. RY*( 4) O 14 0.00022 1.22670 285. RY*( 5) O 14 0.00013 2.12594 286. RY*( 6) O 14 0.00010 1.47272 287. RY*( 7) O 14 0.00009 2.19695 288. RY*( 8) O 14 0.00003 1.34296 289. RY*( 9) O 14 0.00004 2.36913 290. RY*( 10) O 14 0.00001 2.48103 291. RY*( 11) O 14 0.00000 1.09110 292. RY*( 12) O 14 0.00000 4.96443 293. RY*( 13) O 14 0.00000 49.50437 294. RY*( 14) O 14 0.00000 6.37869 295. RY*( 15) O 14 0.00000 1.57444 296. RY*( 16) O 14 0.00000 6.68612 297. RY*( 17) O 14 0.00000 5.10365 298. RY*( 18) O 14 0.00000 6.61973 299. RY*( 19) O 14 0.00001 1.40068 300. RY*( 20) O 14 0.00000 6.78602 301. RY*( 21) O 14 0.00000 3.65130 302. RY*( 22) O 14 0.00000 6.64228 303. RY*( 1) H 15 0.00137 0.98479 304. RY*( 2) H 15 0.00012 2.09204 305. RY*( 3) H 15 0.00012 1.88880 306. RY*( 4) H 15 0.00009 2.22379 307. RY*( 5) H 15 0.00003 2.31886 308. RY*( 1) H 16 0.00087 0.74351 309. RY*( 2) H 16 0.00013 2.02999 310. RY*( 3) H 16 0.00013 1.98475 311. RY*( 4) H 16 0.00007 2.18894 312. RY*( 5) H 16 0.00003 2.58061 313. RY*( 1) H 17 0.00087 0.74351 314. RY*( 2) H 17 0.00013 2.02999 315. RY*( 3) H 17 0.00013 1.98475 316. RY*( 4) H 17 0.00007 2.18894 317. RY*( 5) H 17 0.00003 2.58061 318. BD*( 1) C 1 - C 2 0.05304 0.36919 319. BD*( 1) C 1 - H 15 0.00402 0.39500 320. BD*( 1) C 1 - H 16 0.00579 0.37175 321. BD*( 1) C 1 - H 17 0.00579 0.37175 322. BD*( 1) C 2 - C 3 0.06957 0.41045 323. BD*( 1) C 2 - O 14 0.01115 0.59923 324. BD*( 2) C 2 - O 14 0.12685 0.00338 326(v),81(g),282(g),320(v) 321(v) 325. BD*( 1) C 3 - C 4 0.02483 0.54264 326. BD*( 2) C 3 - C 4 0.36280 0.00701 324(v),336(v),331(v),118(g) 206(v) 327. BD*( 1) C 3 - C 8 0.02203 0.54452 328. BD*( 1) C 4 - C 5 0.02608 0.54550 329. BD*( 1) C 4 - H 13 0.01510 0.40908 330. BD*( 1) C 5 - C 6 0.02631 0.54194 331. BD*( 2) C 5 - C 6 0.37473 -0.00575 326(v),336(v),163(g),140(g) 118(v) 332. BD*( 1) C 5 -Br 12 0.03658 0.06866 333. BD*( 1) C 6 - C 7 0.01818 0.54232 334. BD*( 1) C 6 - H 11 0.01429 0.41028 335. BD*( 1) C 7 - C 8 0.01454 0.56041 336. BD*( 2) C 7 - C 8 0.28680 0.01429 326(v),331(v),185(g),206(g) 324(r) 337. BD*( 1) C 7 - H 10 0.01387 0.41507 338. BD*( 1) C 8 - H 9 0.01511 0.43048 ------------------------------- Total Lewis 96.33325 ( 98.2992%) Valence non-Lewis 1.52745 ( 1.5586%) Rydberg non-Lewis 0.13930 ( 0.1421%) ------------------------------- Total unit 1 98.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ANZOVINO\24-Se p-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H7OB r 3'-bromoacetphenone conf 1\\0,1\C\C,1,1.514442118\C,2,1.502803522,1, 119.0600185\C,3,1.397958045,2,122.0078493,1,0.,0\C,4,1.386676796,3,119 .5326827,2,180.,0\C,5,1.387243822,4,121.3542379,3,0.,0\C,6,1.393299337 ,5,118.9342273,4,0.,0\C,3,1.397899783,4,119.4185627,5,0.,0\H,8,1.08192 1555,3,118.453179,4,180.,0\H,7,1.083277839,6,119.3453446,5,180.,0\H,6, 1.081714427,5,120.3685354,4,180.,0\Br,5,1.91868294,4,119.2555205,3,180 .,0\H,4,1.080552354,3,120.9555795,8,180.,0\O,2,1.214443579,1,120.70963 88,3,180.,0\H,1,1.087671892,2,108.6888612,3,180.,0\H,1,1.093129744,2,1 10.9602236,3,-59.66487057,0\H,1,1.093129744,2,110.9602236,3,59.6648705 7,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2958.549804\RMSD=6.160e-0 9\Dipole=0.5300189,0.,-0.0857532\Quadrupole=-8.8513996,0.2060273,8.645 3723,0.,4.1566899,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\\@ The archive entry for this job was punched. THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 5 minutes 37.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 39.2 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 16:40:45 2026.