Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225166/Gau-2194263.inp" -scrdir="/scratch/webmo-1704971/225166/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2194264. 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 16-Feb-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Acetonitrile) ---------------------------------------------------------------------- 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=1,70=2201,72=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------ C7H7Cl benzyl bromide (acetonitrile) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 Br 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.48546 B2 1.39823 B3 1.39003 B4 1.39286 B5 1.39286 B6 1.39823 B7 1.08423 B8 1.08333 B9 1.08337 B10 1.08333 B11 1.08423 B12 2.03201 B13 1.08424 B14 1.08424 A1 120.487 A2 120.51226 A3 120.05898 A4 119.84373 A5 119.01313 A6 119.59477 A7 119.8383 A8 120.07787 A9 120.10227 A10 119.89288 A11 111.95547 A12 113.44506 A13 113.44506 D1 -178.9417 D2 0.03678 D3 0.16984 D4 -0.24024 D5 -179.65091 D6 -179.7929 D7 179.90511 D8 -179.58563 D9 -179.85404 D10 -90.65889 D11 25.45775 D12 153.22448 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 1.485463 3 6 0 1.204921 0.000000 2.194848 4 6 0 1.205637 -0.022118 3.584700 5 6 0 0.000521 -0.045298 4.282713 6 6 0 -1.204810 -0.049839 3.584700 7 6 0 -1.204602 -0.027710 2.194848 8 1 0 -2.144392 -0.033702 1.654184 9 1 0 -2.144471 -0.074616 4.123251 10 1 0 0.000737 -0.064093 5.365917 11 1 0 2.145620 -0.025279 4.123251 12 1 0 2.144600 0.015622 1.654184 13 35 0 -0.021672 1.884515 -0.759741 14 1 0 0.898142 -0.427579 -0.431386 15 1 0 -0.888072 -0.448121 -0.431386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485463 0.000000 3 C 2.503835 1.398235 0.000000 4 C 3.782080 2.420919 1.390029 0.000000 5 C 4.282953 2.797617 2.410771 1.392862 0.000000 6 C 3.782080 2.420919 2.782261 2.410606 1.392862 7 C 2.503835 1.398235 2.409682 2.782261 2.410771 8 H 2.708482 2.151283 3.392838 3.866487 3.392633 9 H 4.648174 3.400331 3.865583 3.393526 2.151111 10 H 5.366299 3.880983 3.392616 2.150878 1.083366 11 H 4.648174 3.400331 2.145762 1.083335 2.151111 12 H 2.708483 2.151283 1.084232 2.147084 3.392633 13 Br 2.032012 2.931349 3.712885 4.900582 5.399168 14 H 1.084241 2.159582 2.678440 4.048198 4.814000 15 H 1.084241 2.159582 3.387998 4.549071 4.814000 6 7 8 9 10 6 C 0.000000 7 C 1.390029 0.000000 8 H 2.147084 1.084232 0.000000 9 H 1.083335 2.145762 2.469407 0.000000 10 H 2.150878 3.392616 4.287128 2.479162 0.000000 11 H 3.393526 3.865583 4.949805 4.290374 2.479162 12 H 3.866487 3.392838 4.289276 4.949805 4.287128 13 Br 4.900582 3.712885 3.743331 5.673454 6.428161 14 H 4.549071 3.387998 3.709684 5.488789 5.877600 15 H 4.048198 2.678440 2.469754 4.739490 5.877600 11 12 13 14 15 11 H 0.000000 12 H 2.469407 0.000000 13 Br 5.673454 3.743331 0.000000 14 H 4.739490 2.469754 2.509911 0.000000 15 H 5.488789 3.709684 2.509911 1.786332 0.000000 Stoichiometry C7H7Br Framework group CS[SG(C3HBr),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779925 -1.099996 0.000000 2 6 0 -0.756281 0.385279 0.000000 3 6 0 -0.758844 1.094794 1.204841 4 6 0 -0.758844 2.484823 1.205303 5 6 0 -0.757053 3.182896 -0.000000 6 6 0 -0.758844 2.484823 -1.205303 7 6 0 -0.758844 1.094794 -1.204841 8 1 0 -0.762635 0.554122 -2.144638 9 1 0 -0.764240 3.023528 -2.145187 10 1 0 -0.758605 4.266261 -0.000000 11 1 0 -0.764240 3.023528 2.145187 12 1 0 -0.762635 0.554122 2.144638 13 35 0 1.092383 -1.889638 0.000000 14 1 0 -1.224615 -1.524358 0.893166 15 1 0 -1.224615 -1.524358 -0.893166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8957004 0.6460377 0.6072314 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4397000000D+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 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 185 symmetry adapted cartesian basis functions of A' symmetry. There are 117 symmetry adapted cartesian basis functions of A" symmetry. There are 171 symmetry adapted basis functions of A' symmetry. There are 113 symmetry adapted basis functions of A" symmetry. 284 basis functions, 450 primitive gaussians, 302 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 512.5663015222 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.779925 -1.099996 0.000000 2 C 2 1.9255 1.100 -0.756281 0.385279 0.000000 3 C 3 1.9255 1.100 -0.758844 1.094794 1.204841 4 C 4 1.9255 1.100 -0.758844 2.484823 1.205303 5 C 5 1.9255 1.100 -0.757053 3.182896 -0.000000 6 C 6 1.9255 1.100 -0.758844 2.484823 -1.205303 7 C 7 1.9255 1.100 -0.758844 1.094794 -1.204841 8 H 8 1.4430 1.100 -0.762635 0.554122 -2.144638 9 H 9 1.4430 1.100 -0.764240 3.023528 -2.145187 10 H 10 1.4430 1.100 -0.758605 4.266261 -0.000000 11 H 11 1.4430 1.100 -0.764240 3.023528 2.145187 12 H 12 1.4430 1.100 -0.762635 0.554122 2.144638 13 Br 13 2.0945 1.100 1.092383 -1.889638 0.000000 14 H 14 1.4430 1.100 -1.224615 -1.524358 0.893166 15 H 15 1.4430 1.100 -1.224615 -1.524358 -0.893166 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.93D-06 NBF= 171 113 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 171 113 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') 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') 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. Inv3: Mode=1 IEnd= 6134700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 645 24. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 780 424. Error on total polarization charges = 0.01853 SCF Done: E(RB3LYP) = -2845.19132610 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0014 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.80944 -62.46385 -56.28349 -56.27981 -56.27979 Alpha occ. eigenvalues -- -10.23488 -10.19761 -10.18542 -10.18539 -10.18426 Alpha occ. eigenvalues -- -10.18336 -10.18319 -8.68234 -6.51286 -6.50108 Alpha occ. eigenvalues -- -6.50099 -2.62315 -2.61984 -2.61977 -2.61043 Alpha occ. eigenvalues -- -2.61043 -0.87729 -0.81536 -0.76066 -0.75950 Alpha occ. eigenvalues -- -0.68057 -0.62103 -0.59692 -0.52683 -0.48632 Alpha occ. eigenvalues -- -0.47166 -0.43551 -0.43466 -0.42230 -0.41089 Alpha occ. eigenvalues -- -0.36821 -0.36236 -0.35554 -0.29103 -0.28795 Alpha occ. eigenvalues -- -0.26869 -0.26149 Alpha virt. eigenvalues -- -0.05917 -0.02586 -0.00555 0.00317 0.01630 Alpha virt. eigenvalues -- 0.02409 0.04064 0.04254 0.04645 0.05036 Alpha virt. eigenvalues -- 0.06253 0.06704 0.06860 0.07354 0.07942 Alpha virt. eigenvalues -- 0.08807 0.09841 0.10591 0.12401 0.12757 Alpha virt. eigenvalues -- 0.13009 0.13706 0.13940 0.15238 0.15243 Alpha virt. eigenvalues -- 0.15752 0.16898 0.17065 0.18206 0.18438 Alpha virt. eigenvalues -- 0.19223 0.20162 0.20281 0.21300 0.21422 Alpha virt. eigenvalues -- 0.21924 0.23039 0.23496 0.24413 0.24486 Alpha virt. eigenvalues -- 0.26448 0.26721 0.27490 0.28821 0.31446 Alpha virt. eigenvalues -- 0.31793 0.31863 0.32381 0.35309 0.36536 Alpha virt. eigenvalues -- 0.37597 0.37889 0.38901 0.41882 0.42656 Alpha virt. eigenvalues -- 0.43707 0.46525 0.48910 0.49561 0.50902 Alpha virt. eigenvalues -- 0.51522 0.51601 0.52219 0.53301 0.54037 Alpha virt. eigenvalues -- 0.54324 0.55076 0.56264 0.59860 0.60918 Alpha virt. eigenvalues -- 0.61121 0.62939 0.63459 0.63835 0.64071 Alpha virt. eigenvalues -- 0.64714 0.66114 0.68040 0.69353 0.69928 Alpha virt. eigenvalues -- 0.71000 0.72189 0.72429 0.75976 0.77093 Alpha virt. eigenvalues -- 0.77199 0.78366 0.80124 0.80303 0.81158 Alpha virt. eigenvalues -- 0.81423 0.82661 0.83763 0.84747 0.86864 Alpha virt. eigenvalues -- 0.89415 0.95113 0.96427 0.97551 1.02213 Alpha virt. eigenvalues -- 1.03753 1.07903 1.09110 1.14436 1.16094 Alpha virt. eigenvalues -- 1.17984 1.20360 1.21585 1.24835 1.26919 Alpha virt. eigenvalues -- 1.29058 1.29124 1.31153 1.31903 1.33871 Alpha virt. eigenvalues -- 1.34421 1.35753 1.37758 1.38532 1.48809 Alpha virt. eigenvalues -- 1.50112 1.54148 1.55543 1.57082 1.58024 Alpha virt. eigenvalues -- 1.60270 1.66037 1.66972 1.69980 1.74495 Alpha virt. eigenvalues -- 1.77561 1.81899 1.86487 1.87197 1.89838 Alpha virt. eigenvalues -- 1.90415 1.91745 1.93809 1.98862 1.99943 Alpha virt. eigenvalues -- 2.00095 2.04859 2.09586 2.15741 2.17315 Alpha virt. eigenvalues -- 2.19355 2.21503 2.26456 2.29780 2.32835 Alpha virt. eigenvalues -- 2.33719 2.34057 2.45438 2.58710 2.64210 Alpha virt. eigenvalues -- 2.64923 2.66676 2.72917 2.73926 2.75076 Alpha virt. eigenvalues -- 2.76765 2.80670 2.81713 2.83397 2.83449 Alpha virt. eigenvalues -- 2.85358 2.85827 2.87486 2.95226 3.01749 Alpha virt. eigenvalues -- 3.01935 3.06444 3.08245 3.10670 3.14461 Alpha virt. eigenvalues -- 3.16053 3.16098 3.23282 3.25134 3.28055 Alpha virt. eigenvalues -- 3.29044 3.29659 3.29975 3.34474 3.38263 Alpha virt. eigenvalues -- 3.40148 3.41277 3.43523 3.46117 3.48929 Alpha virt. eigenvalues -- 3.50322 3.51572 3.54403 3.57612 3.58448 Alpha virt. eigenvalues -- 3.59332 3.61500 3.63025 3.63774 3.69255 Alpha virt. eigenvalues -- 3.74211 3.74231 3.76115 3.81490 3.82939 Alpha virt. eigenvalues -- 3.86465 3.88604 3.91642 3.92493 3.93914 Alpha virt. eigenvalues -- 3.96380 4.07376 4.07678 4.19031 4.26412 Alpha virt. eigenvalues -- 4.52885 4.57046 4.65366 4.81475 4.87797 Alpha virt. eigenvalues -- 5.28596 6.22634 6.23242 6.27889 6.28868 Alpha virt. eigenvalues -- 6.36423 6.83427 7.59340 7.59429 7.73304 Alpha virt. eigenvalues -- 23.63378 23.89603 23.99435 24.03680 24.08031 Alpha virt. eigenvalues -- 24.08702 24.13728 48.06220 289.80178 289.80268 Alpha virt. eigenvalues -- 289.969981020.88763 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.80944 -62.46385 -56.28349 -56.27981 -56.27979 1 1 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 2 2S -0.00000 0.00000 0.00001 0.00001 0.00000 3 2PX 0.00000 0.00002 0.00004 -0.00001 0.00000 4 2PY 0.00000 0.00001 -0.00002 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 6 3S -0.00001 -0.00011 0.00032 -0.00004 0.00000 7 3PX -0.00000 -0.00000 -0.00014 0.00002 0.00000 8 3PY -0.00001 -0.00008 0.00006 0.00001 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 10 4S 0.00002 0.00033 -0.00209 -0.00035 0.00000 11 4PX 0.00003 0.00049 -0.00119 0.00010 0.00000 12 4PY -0.00003 -0.00049 -0.00003 0.00019 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00015 14 5S 0.00014 0.00199 0.00361 0.00528 0.00000 15 5PX 0.00007 0.00105 0.00040 0.00040 0.00000 16 5PY 0.00002 0.00035 0.00033 0.00113 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00057 18 6D 0 -0.00000 -0.00002 -0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 21 6D+2 0.00000 0.00002 -0.00001 0.00000 0.00000 22 6D-2 -0.00000 -0.00002 0.00002 -0.00002 0.00000 23 7D 0 0.00001 0.00007 0.00025 -0.00008 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 25 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00020 26 7D+2 -0.00000 -0.00003 -0.00015 -0.00001 0.00000 27 7D-2 0.00000 0.00002 0.00020 0.00013 0.00000 28 2 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 29 2S 0.00000 0.00000 0.00001 0.00000 0.00000 30 2PX 0.00000 0.00001 -0.00001 0.00001 0.00000 31 2PY -0.00000 -0.00001 0.00003 -0.00002 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 33 3S 0.00000 0.00002 -0.00012 0.00001 0.00000 34 3PX -0.00000 -0.00004 0.00002 -0.00004 0.00000 35 3PY 0.00001 0.00010 -0.00011 0.00011 0.00000 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 37 4S 0.00002 0.00023 0.00008 -0.00040 0.00000 38 4PX 0.00001 0.00010 0.00011 -0.00004 0.00000 39 4PY -0.00005 -0.00076 -0.00047 -0.00061 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00101 41 5S 0.00066 0.00945 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0.00001 62 3PY -0.00001 -0.00010 0.00001 -0.00001 0.00003 63 3PZ -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 64 4S 0.00000 0.00007 0.00001 0.00030 -0.00063 65 4PX -0.00001 -0.00013 0.00006 -0.00003 0.00000 66 4PY 0.00004 0.00054 -0.00057 0.00025 0.00047 67 4PZ -0.00000 -0.00001 -0.00012 -0.00029 0.00041 68 5S -0.00001 -0.00020 0.00413 0.00653 0.02078 69 5PX -0.00003 -0.00038 0.00009 0.00021 -0.00001 70 5PY 0.00023 0.00321 -0.00053 0.00170 -0.01076 71 5PZ 0.00012 0.00165 -0.00105 -0.00026 -0.00728 72 6D 0 -0.00000 -0.00001 0.00000 -0.00001 0.00000 73 6D+1 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 74 6D-1 0.00000 0.00001 -0.00001 0.00000 0.00001 75 6D+2 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 76 6D-2 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 77 7D 0 0.00000 0.00004 -0.00004 0.00004 -0.00004 78 7D+1 0.00000 0.00003 -0.00002 0.00002 0.00000 79 7D-1 -0.00000 -0.00007 0.00018 -0.00005 -0.00004 80 7D+2 0.00000 0.00006 -0.00007 0.00005 0.00004 81 7D-2 0.00000 0.00005 -0.00007 0.00002 0.00002 82 4 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 83 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 84 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 86 2PZ -0.00000 -0.00001 0.00001 -0.00000 -0.00000 87 3S 0.00000 0.00000 -0.00005 0.00002 0.00001 88 3PX -0.00000 -0.00001 0.00003 -0.00001 -0.00000 89 3PY -0.00000 -0.00004 0.00002 -0.00001 -0.00001 90 3PZ 0.00000 0.00003 -0.00003 0.00000 0.00001 91 4S -0.00002 -0.00026 0.00050 -0.00012 -0.00001 92 4PX 0.00000 0.00003 -0.00002 0.00003 -0.00001 93 4PY 0.00000 0.00007 -0.00028 0.00011 0.00026 94 4PZ -0.00001 -0.00010 -0.00007 -0.00004 -0.00025 95 5S -0.00011 -0.00150 -0.00275 -0.00589 0.00233 96 5PX 0.00002 0.00025 -0.00004 0.00000 0.00004 97 5PY 0.00010 0.00138 0.00001 0.00141 -0.00552 98 5PZ -0.00010 -0.00138 0.00077 0.00012 0.00384 99 6D 0 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 100 6D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 101 6D-1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 102 6D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 103 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 104 7D 0 -0.00000 -0.00002 0.00002 0.00002 0.00003 105 7D+1 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 106 7D-1 -0.00000 -0.00002 0.00010 -0.00005 -0.00002 107 7D+2 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 108 7D-2 0.00000 0.00000 -0.00002 -0.00000 0.00001 109 5 C 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 110 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 111 2PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 112 2PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S -0.00000 -0.00001 0.00003 -0.00001 0.00000 115 3PX -0.00000 -0.00000 0.00001 -0.00001 0.00000 116 3PY -0.00000 -0.00000 0.00001 0.00000 0.00000 117 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 118 4S -0.00001 -0.00012 -0.00004 -0.00028 0.00000 119 4PX -0.00000 -0.00001 0.00002 -0.00003 0.00000 120 4PY -0.00001 -0.00012 0.00018 0.00009 0.00000 121 4PZ 0.00000 0.00000 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78 7D+1 0.01073 79 7D-1 0.02810 80 7D+2 0.00779 81 7D-2 0.02112 82 4 C 1S 1.10326 83 2S 0.88521 84 2PX 0.17003 85 2PY 0.24297 86 2PZ 0.24006 87 3S 0.77882 88 3PX 0.41725 89 3PY 0.52678 90 3PZ 0.51855 91 4S 0.38076 92 4PX 0.34647 93 4PY 0.16986 94 4PZ 0.20061 95 5S 0.07181 96 5PX 0.02051 97 5PY -0.01366 98 5PZ -0.00743 99 6D 0 0.00442 100 6D+1 0.00099 101 6D-1 0.00545 102 6D+2 0.00288 103 6D-2 0.00159 104 7D 0 0.01191 105 7D+1 0.01012 106 7D-1 0.02120 107 7D+2 0.00776 108 7D-2 0.02004 109 5 C 1S 1.10327 110 2S 0.88522 111 2PX 0.16856 112 2PY 0.23855 113 2PZ 0.24488 114 3S 0.77997 115 3PX 0.41365 116 3PY 0.51418 117 3PZ 0.53255 118 4S 0.38128 119 4PX 0.34339 120 4PY 0.21836 121 4PZ 0.15368 122 5S 0.00005 123 5PX 0.02303 124 5PY 0.01851 125 5PZ -0.02283 126 6D 0 0.00489 127 6D+1 0.00185 128 6D-1 0.00565 129 6D+2 0.00219 130 6D-2 0.00073 131 7D 0 0.02160 132 7D+1 0.02484 133 7D-1 0.01269 134 7D+2 0.00709 135 7D-2 0.00517 136 6 C 1S 1.10326 137 2S 0.88521 138 2PX 0.17003 139 2PY 0.24297 140 2PZ 0.24006 141 3S 0.77882 142 3PX 0.41725 143 3PY 0.52678 144 3PZ 0.51855 145 4S 0.38076 146 4PX 0.34647 147 4PY 0.16986 148 4PZ 0.20061 149 5S 0.07181 150 5PX 0.02051 151 5PY -0.01366 152 5PZ -0.00743 153 6D 0 0.00442 154 6D+1 0.00099 155 6D-1 0.00545 156 6D+2 0.00288 157 6D-2 0.00159 158 7D 0 0.01191 159 7D+1 0.01012 160 7D-1 0.02120 161 7D+2 0.00776 162 7D-2 0.02004 163 7 C 1S 1.10328 164 2S 0.88509 165 2PX 0.17092 166 2PY 0.24426 167 2PZ 0.23734 168 3S 0.77992 169 3PX 0.41691 170 3PY 0.53108 171 3PZ 0.51604 172 4S 0.41006 173 4PX 0.34870 174 4PY 0.16669 175 4PZ 0.22737 176 5S 0.21563 177 5PX 0.03140 178 5PY 0.03829 179 5PZ 0.03509 180 6D 0 0.00416 181 6D+1 0.00096 182 6D-1 0.00559 183 6D+2 0.00283 184 6D-2 0.00160 185 7D 0 0.01181 186 7D+1 0.01073 187 7D-1 0.02810 188 7D+2 0.00779 189 7D-2 0.02112 190 8 H 1S 0.27950 191 2S 0.51585 192 3S 0.06636 193 4PX 0.00598 194 4PY 0.00703 195 4PZ 0.01461 196 9 H 1S 0.27994 197 2S 0.51722 198 3S 0.06591 199 4PX 0.00606 200 4PY 0.00700 201 4PZ 0.01447 202 10 H 1S 0.27991 203 2S 0.51660 204 3S 0.06674 205 4PX 0.00599 206 4PY 0.01810 207 4PZ 0.00339 208 11 H 1S 0.27994 209 2S 0.51722 210 3S 0.06591 211 4PX 0.00606 212 4PY 0.00700 213 4PZ 0.01447 214 12 H 1S 0.27950 215 2S 0.51585 216 3S 0.06636 217 4PX 0.00598 218 4PY 0.00703 219 4PZ 0.01461 220 13 Br 1S 0.74784 221 2S 1.21095 222 3S 1.18973 223 4S 0.79294 224 5S 1.01337 225 6S 1.01043 226 7S 1.31734 227 8S 0.66101 228 9S 0.01937 229 9PX 0.01089 230 9PY 0.02946 231 9PZ 0.02501 232 10PX 0.15807 233 10PY 0.15842 234 10PZ 0.15849 235 11PX 1.83209 236 11PY 1.83193 237 11PZ 1.83190 238 12PX 1.59575 239 12PY 1.60916 240 12PZ 1.61212 241 13PX 0.37024 242 13PY 0.35803 243 13PZ 0.35513 244 14PX 0.25873 245 14PY 0.31776 246 14PZ 0.33199 247 15PX 0.77560 248 15PY 0.99910 249 15PZ 1.04526 250 16PX 0.30765 251 16PY 0.56155 252 16PZ 0.62099 253 17D 0 1.55076 254 17D+1 1.55003 255 17D-1 1.55095 256 17D+2 1.54983 257 17D-2 1.54986 258 18D 0 0.39902 259 18D+1 0.39958 260 18D-1 0.39852 261 18D+2 0.40013 262 18D-2 0.40014 263 19D 0 0.04618 264 19D+1 0.04612 265 19D-1 0.04564 266 19D+2 0.04668 267 19D-2 0.04681 268 20D 0 0.00931 269 20D+1 0.01399 270 20D-1 0.00606 271 20D+2 0.01461 272 20D-2 0.01392 273 14 H 1S 0.27993 274 2S 0.48141 275 3S 0.03977 276 4PX 0.00642 277 4PY 0.00680 278 4PZ 0.01280 279 15 H 1S 0.27993 280 2S 0.48141 281 3S 0.03977 282 4PX 0.00642 283 4PY 0.00680 284 4PZ 0.01280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.831498 -0.741540 0.372128 -0.264454 0.097219 -0.264454 2 C -0.741540 6.818652 -0.554360 0.550134 -0.600891 0.550134 3 C 0.372128 -0.554360 7.022120 -0.198642 0.349676 -0.693917 4 C -0.264454 0.550134 -0.198642 5.774060 0.112088 0.532256 5 C 0.097219 -0.600891 0.349676 0.112088 5.294241 0.112088 6 C -0.264454 0.550134 -0.693917 0.532256 0.112088 5.774060 7 C 0.372128 -0.554360 -0.347521 -0.693917 0.349676 -0.198642 8 H -0.004361 -0.074722 0.030869 -0.010617 0.027750 -0.061798 9 H 0.000896 0.025598 -0.008227 0.025003 -0.076892 0.452335 10 H 0.000797 -0.006174 0.031944 -0.086090 0.456794 -0.086090 11 H 0.000896 0.025598 -0.075968 0.452335 -0.076892 0.025003 12 H -0.004361 -0.074722 0.435485 -0.061798 0.027750 -0.010617 13 Br 0.203890 -0.191120 0.063330 0.006200 0.007129 0.006200 14 H 0.447513 -0.096836 0.030183 0.006410 0.001629 -0.004748 15 H 0.447513 -0.096836 -0.004365 -0.004748 0.001629 0.006410 7 8 9 10 11 12 1 C 0.372128 -0.004361 0.000896 0.000797 0.000896 -0.004361 2 C -0.554360 -0.074722 0.025598 -0.006174 0.025598 -0.074722 3 C -0.347521 0.030869 -0.008227 0.031944 -0.075968 0.435485 4 C -0.693917 -0.010617 0.025003 -0.086090 0.452335 -0.061798 5 C 0.349676 0.027750 -0.076892 0.456794 -0.076892 0.027750 6 C -0.198642 -0.061798 0.452335 -0.086090 0.025003 -0.010617 7 C 7.022120 0.435485 -0.075968 0.031944 -0.008227 0.030869 8 H 0.435485 0.550112 -0.005581 -0.000354 0.000085 -0.000353 9 H -0.075968 -0.005581 0.558646 -0.005050 -0.000345 0.000085 10 H 0.031944 -0.000354 -0.005050 0.558545 -0.005050 -0.000354 11 H -0.008227 0.000085 -0.000345 -0.005050 0.558646 -0.005581 12 H 0.030869 -0.000353 0.000085 -0.000354 -0.005581 0.550112 13 Br 0.063330 -0.000255 0.000108 -0.000122 0.000108 -0.000255 14 H -0.004365 0.000073 0.000017 -0.000003 -0.000037 0.002990 15 H 0.030183 0.002990 -0.000037 -0.000003 0.000017 0.000073 13 14 15 1 C 0.203890 0.447513 0.447513 2 C -0.191120 -0.096836 -0.096836 3 C 0.063330 0.030183 -0.004365 4 C 0.006200 0.006410 -0.004748 5 C 0.007129 0.001629 0.001629 6 C 0.006200 -0.004748 0.006410 7 C 0.063330 -0.004365 0.030183 8 H -0.000255 0.000073 0.002990 9 H 0.000108 0.000017 -0.000037 10 H -0.000122 -0.000003 -0.000003 11 H 0.000108 -0.000037 0.000017 12 H -0.000255 0.002990 0.000073 13 Br 35.077031 -0.039562 -0.039562 14 H -0.039562 0.514281 -0.030430 15 H -0.039562 -0.030430 0.514281 Mulliken charges: 1 1 C -0.495308 2 C 1.021446 3 C -0.452736 4 C -0.138219 5 C -0.082995 6 C -0.138219 7 C -0.452736 8 H 0.110678 9 H 0.109411 10 H 0.109267 11 H 0.109411 12 H 0.110678 13 Br -0.156448 14 H 0.172886 15 H 0.172886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149537 2 C 1.021446 3 C -0.342058 4 C -0.028808 5 C 0.026272 6 C -0.028808 7 C -0.342058 13 Br -0.156448 Electronic spatial extent (au): = 1741.4946 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6088 Y= 1.8431 Z= 0.0000 Tot= 3.1941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6561 YY= -57.4829 ZZ= -55.0090 XY= 3.0367 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9401 YY= 1.2331 ZZ= 3.7070 XY= 3.0367 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.3904 YYY= -23.1573 ZZZ= 0.0000 XYY= 1.2344 XXY= -30.5089 XXZ= -0.0000 XZZ= 4.9275 YZZ= -11.6121 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.7601 YYYY= -1368.3305 ZZZZ= -302.2639 XXXY= 255.2651 XXXZ= -0.0000 YYYX= 229.1959 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -316.2553 XXZZ= -119.8332 YYZZ= -275.6207 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 78.4399 N-N= 5.125663015222D+02 E-N=-7.807418912902D+03 KE= 2.841159526470D+03 Symmetry A' KE= 2.382179220575D+03 Symmetry A" KE= 4.589803058947D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.809441 595.073756 2 O -62.463847 116.676394 3 O -56.283495 116.513211 4 O -56.279808 116.520189 5 O -56.279788 116.520219 6 O -10.234881 15.958251 7 O -10.197605 15.952939 8 O -10.185416 15.950598 9 O -10.185388 15.952320 10 O -10.184262 15.950462 11 O -10.183363 15.953297 12 O -10.183185 15.955531 13 O -8.682335 28.029075 14 O -6.512856 25.957043 15 O -6.501083 25.987003 16 O -6.500995 25.987206 17 O -2.623146 21.477879 18 O -2.619840 21.493431 19 O -2.619767 21.493871 20 O -2.610429 21.517738 21 O -2.610428 21.517798 22 O -0.877288 1.513004 23 O -0.815359 2.161111 24 O -0.760662 1.612929 25 O -0.759504 2.601274 26 O -0.680569 2.112329 27 O -0.621028 1.451202 28 O -0.596916 1.523388 29 O -0.526833 1.050706 30 O -0.486315 1.291774 31 O -0.471660 1.347223 32 O -0.435505 1.254812 33 O -0.434665 1.308373 34 O -0.422303 1.329822 35 O -0.410893 1.562369 36 O -0.368209 1.334680 37 O -0.362357 1.614066 38 O -0.355542 1.426061 39 O -0.291029 2.472716 40 O -0.287947 2.505353 41 O -0.268686 1.195212 42 O -0.261485 1.473150 43 V -0.059172 1.831662 44 V -0.025861 1.242141 45 V -0.005554 0.794617 46 V 0.003169 0.648755 47 V 0.016299 0.343240 48 V 0.024088 0.285953 49 V 0.040637 0.485187 50 V 0.042536 0.339676 51 V 0.046454 0.301966 52 V 0.050361 0.326587 53 V 0.062529 0.623501 54 V 0.067037 0.299269 55 V 0.068605 0.386649 56 V 0.073541 0.325820 57 V 0.079420 0.317344 58 V 0.088075 0.323768 59 V 0.098409 0.299844 60 V 0.105914 0.381823 61 V 0.124014 0.334392 62 V 0.127566 0.813172 63 V 0.130090 0.414263 64 V 0.137056 0.381510 65 V 0.139397 0.677652 66 V 0.152383 0.423208 67 V 0.152430 0.696150 68 V 0.157521 0.471230 69 V 0.168976 0.463867 70 V 0.170652 0.612552 71 V 0.182063 0.443765 72 V 0.184379 0.855368 73 V 0.192230 0.861360 74 V 0.201620 0.718155 75 V 0.202808 0.598065 76 V 0.213002 0.689151 77 V 0.214223 0.704051 78 V 0.219238 0.581656 79 V 0.230390 0.712145 80 V 0.234963 1.010609 81 V 0.244133 0.429723 82 V 0.244863 0.826681 83 V 0.264475 0.717216 84 V 0.267214 1.350510 85 V 0.274897 0.531864 86 V 0.288214 0.859711 87 V 0.314460 1.403132 88 V 0.317929 1.418831 89 V 0.318631 1.484692 90 V 0.323806 1.265971 91 V 0.353094 1.478800 92 V 0.365363 1.510354 93 V 0.375967 1.696733 94 V 0.378892 1.659032 95 V 0.389011 1.812583 96 V 0.418822 1.347028 97 V 0.426557 1.435804 98 V 0.437069 1.644098 99 V 0.465249 1.582515 100 V 0.489100 1.231728 101 V 0.495608 1.865217 102 V 0.509023 1.307587 103 V 0.515221 1.476616 104 V 0.516013 1.470891 105 V 0.522193 1.513605 106 V 0.533007 1.383604 107 V 0.540365 1.863105 108 V 0.543243 1.486793 109 V 0.550757 1.603189 110 V 0.562640 1.614646 111 V 0.598601 1.534377 112 V 0.609179 1.541689 113 V 0.611213 1.695558 114 V 0.629394 1.731481 115 V 0.634595 1.414131 116 V 0.638346 1.839346 117 V 0.640710 1.763532 118 V 0.647141 1.597423 119 V 0.661143 1.624060 120 V 0.680399 1.728874 121 V 0.693525 1.903224 122 V 0.699282 1.684088 123 V 0.710000 1.833113 124 V 0.721891 2.111788 125 V 0.724290 1.604558 126 V 0.759763 1.446368 127 V 0.770935 2.158025 128 V 0.771988 2.310037 129 V 0.783657 1.688344 130 V 0.801242 1.829726 131 V 0.803034 2.373296 132 V 0.811575 1.663837 133 V 0.814233 1.666190 134 V 0.826611 1.826670 135 V 0.837631 1.740032 136 V 0.847466 2.166415 137 V 0.868640 2.043316 138 V 0.894154 1.699390 139 V 0.951127 1.846776 140 V 0.964272 2.220007 141 V 0.975508 1.602974 142 V 1.022129 1.686992 143 V 1.037526 1.715368 144 V 1.079028 2.138988 145 V 1.091099 1.662351 146 V 1.144361 1.791534 147 V 1.160942 2.218149 148 V 1.179836 1.849945 149 V 1.203604 1.932489 150 V 1.215846 2.119671 151 V 1.248347 2.397831 152 V 1.269189 2.283572 153 V 1.290576 2.365782 154 V 1.291242 2.112930 155 V 1.311535 2.581844 156 V 1.319031 2.651165 157 V 1.338708 2.528710 158 V 1.344211 2.255915 159 V 1.357533 2.332827 160 V 1.377579 2.492010 161 V 1.385319 2.607937 162 V 1.488086 2.454938 163 V 1.501117 2.486989 164 V 1.541480 2.795887 165 V 1.555430 2.816361 166 V 1.570821 2.501064 167 V 1.580244 2.768687 168 V 1.602698 2.252987 169 V 1.660368 2.586537 170 V 1.669722 2.423310 171 V 1.699801 2.890326 172 V 1.744950 3.385081 173 V 1.775611 2.631734 174 V 1.818992 3.344058 175 V 1.864869 6.207869 176 V 1.871971 6.318443 177 V 1.898385 5.713954 178 V 1.904146 2.857526 179 V 1.917452 5.015953 180 V 1.938093 4.892950 181 V 1.988621 3.525404 182 V 1.999435 5.638477 183 V 2.000953 5.428673 184 V 2.048592 6.680193 185 V 2.095856 3.089928 186 V 2.157414 3.686246 187 V 2.173155 5.467339 188 V 2.193554 4.458749 189 V 2.215034 3.969382 190 V 2.264559 3.843443 191 V 2.297796 3.948487 192 V 2.328353 3.757101 193 V 2.337192 4.451037 194 V 2.340565 4.354391 195 V 2.454383 3.952120 196 V 2.587097 4.045649 197 V 2.642101 6.019201 198 V 2.649229 4.103285 199 V 2.666757 3.611316 200 V 2.729168 4.239136 201 V 2.739258 4.139906 202 V 2.750761 4.084022 203 V 2.767648 4.090360 204 V 2.806701 5.314006 205 V 2.817129 4.367992 206 V 2.833972 6.156560 207 V 2.834488 6.233780 208 V 2.853582 5.440358 209 V 2.858275 4.774366 210 V 2.874863 6.130485 211 V 2.952260 5.118733 212 V 3.017487 5.453433 213 V 3.019346 6.392860 214 V 3.064436 5.165987 215 V 3.082450 5.392949 216 V 3.106701 6.180470 217 V 3.144613 5.185542 218 V 3.160530 5.082670 219 V 3.160980 5.251915 220 V 3.232816 5.839343 221 V 3.251336 5.385911 222 V 3.280546 4.983408 223 V 3.290441 5.058182 224 V 3.296591 5.115158 225 V 3.299751 5.146768 226 V 3.344742 5.449135 227 V 3.382633 5.357748 228 V 3.401480 5.617005 229 V 3.412769 6.423065 230 V 3.435232 5.886956 231 V 3.461172 6.098091 232 V 3.489291 5.718974 233 V 3.503220 5.516353 234 V 3.515717 6.011315 235 V 3.544027 6.382866 236 V 3.576120 5.345506 237 V 3.584479 5.839881 238 V 3.593323 6.010017 239 V 3.615001 5.731437 240 V 3.630247 5.401968 241 V 3.637744 5.666775 242 V 3.692547 5.435297 243 V 3.742109 6.190603 244 V 3.742305 6.297652 245 V 3.761148 5.556517 246 V 3.814905 6.044378 247 V 3.829395 6.006968 248 V 3.864647 6.174909 249 V 3.886038 5.895094 250 V 3.916422 6.339882 251 V 3.924935 6.167473 252 V 3.939140 6.184433 253 V 3.963796 5.926799 254 V 4.073755 6.061654 255 V 4.076777 5.895218 256 V 4.190311 6.409046 257 V 4.264116 6.536733 258 V 4.528852 6.806727 259 V 4.570464 7.021490 260 V 4.653664 7.140694 261 V 4.814754 7.664844 262 V 4.877973 7.873166 263 V 5.285963 8.332491 264 V 6.226335 20.528930 265 V 6.232422 20.524540 266 V 6.278886 20.528325 267 V 6.288676 20.550723 268 V 6.364231 21.191951 269 V 6.834270 29.968167 270 V 7.593400 31.011711 271 V 7.594291 31.013686 272 V 7.733038 31.178327 273 V 23.633782 60.269151 274 V 23.896027 60.309419 275 V 23.994351 60.352337 276 V 24.036803 60.382128 277 V 24.080308 60.437270 278 V 24.087024 60.441311 279 V 24.137284 60.405370 280 V 48.062203 178.509747 281 V 289.801784 757.840820 282 V 289.802675 757.841492 283 V 289.969984 757.982788 284 V 1020.887628 2598.673737 Total kinetic energy from orbitals= 2.841159526470D+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: C7H7Cl benzyl bromide (acetonitrile) Storage needed: 243428 in NPA, 323754 in NBO ( 104856325 available) GSVD: LWork= 31992 too small for GESVD, short by 63950 words or 63950 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99902 -10.10361 2 C 1 S Val( 2S) 1.10232 -0.31739 3 C 1 S Ryd( 3S) 0.00110 0.56336 4 C 1 S Ryd( 4S) 0.00071 0.92990 5 C 1 S Ryd( 5S) 0.00000 23.40960 6 C 1 px Val( 2p) 0.94033 -0.17124 7 C 1 px Ryd( 4p) 0.00115 0.58476 8 C 1 px Ryd( 3p) 0.00084 0.50022 9 C 1 px Ryd( 5p) 0.00007 2.66497 10 C 1 py Val( 2p) 1.07200 -0.12778 11 C 1 py Ryd( 3p) 0.00245 0.47161 12 C 1 py Ryd( 4p) 0.00052 0.58352 13 C 1 py Ryd( 5p) 0.00013 3.21484 14 C 1 pz Val( 2p) 1.23918 -0.12468 15 C 1 pz Ryd( 4p) 0.00505 0.59356 16 C 1 pz Ryd( 3p) 0.00037 0.55685 17 C 1 pz Ryd( 5p) 0.00008 3.19298 18 C 1 dxy Ryd( 3d) 0.00177 1.04925 19 C 1 dxy Ryd( 4d) 0.00013 3.27267 20 C 1 dxz Ryd( 3d) 0.00209 1.13863 21 C 1 dxz Ryd( 4d) 0.00011 3.36694 22 C 1 dyz Ryd( 3d) 0.00079 1.20832 23 C 1 dyz Ryd( 4d) 0.00018 3.48988 24 C 1 dx2y2 Ryd( 3d) 0.00279 1.33137 25 C 1 dx2y2 Ryd( 4d) 0.00010 3.54943 26 C 1 dz2 Ryd( 3d) 0.00265 1.20918 27 C 1 dz2 Ryd( 4d) 0.00017 3.45062 28 C 2 S Cor( 1S) 1.99898 -10.04777 29 C 2 S Val( 2S) 0.88491 -0.15442 30 C 2 S Ryd( 3S) 0.00066 1.06332 31 C 2 S Ryd( 4S) 0.00030 1.43442 32 C 2 S Ryd( 5S) 0.00001 21.35189 33 C 2 px Val( 2p) 1.02327 -0.11862 34 C 2 px Ryd( 4p) 0.00246 0.53822 35 C 2 px Ryd( 3p) 0.00036 0.52275 36 C 2 px Ryd( 5p) 0.00008 2.68075 37 C 2 py Val( 2p) 1.06943 -0.08799 38 C 2 py Ryd( 4p) 0.00613 1.13216 39 C 2 py Ryd( 3p) 0.00054 0.74172 40 C 2 py Ryd( 5p) 0.00016 3.49299 41 C 2 pz Val( 2p) 1.09908 -0.07588 42 C 2 pz Ryd( 4p) 0.00367 0.90505 43 C 2 pz Ryd( 3p) 0.00053 0.67125 44 C 2 pz Ryd( 5p) 0.00020 3.57173 45 C 2 dxy Ryd( 3d) 0.00034 1.10868 46 C 2 dxy Ryd( 4d) 0.00016 3.48223 47 C 2 dxz Ryd( 3d) 0.00009 1.15122 48 C 2 dxz Ryd( 4d) 0.00028 3.44744 49 C 2 dyz Ryd( 3d) 0.00070 1.83022 50 C 2 dyz Ryd( 4d) 0.00091 3.79143 51 C 2 dx2y2 Ryd( 3d) 0.00094 1.53549 52 C 2 dx2y2 Ryd( 4d) 0.00022 3.65271 53 C 2 dz2 Ryd( 3d) 0.00121 2.13517 54 C 2 dz2 Ryd( 4d) 0.00074 3.61669 55 C 3 S Cor( 1S) 1.99904 -10.03506 56 C 3 S Val( 2S) 0.94251 -0.16658 57 C 3 S Ryd( 4S) 0.00143 0.95579 58 C 3 S Ryd( 3S) 0.00013 0.75545 59 C 3 S Ryd( 5S) 0.00001 21.85607 60 C 3 px Val( 2p) 0.98189 -0.11798 61 C 3 px Ryd( 4p) 0.00112 0.51936 62 C 3 px Ryd( 3p) 0.00041 0.34280 63 C 3 px Ryd( 5p) 0.00003 2.78835 64 C 3 py Val( 2p) 1.09669 -0.06235 65 C 3 py Ryd( 4p) 0.00512 0.98266 66 C 3 py Ryd( 3p) 0.00047 0.47972 67 C 3 py Ryd( 5p) 0.00017 3.47017 68 C 3 pz Val( 2p) 1.14500 -0.06170 69 C 3 pz Ryd( 4p) 0.00553 1.00653 70 C 3 pz Ryd( 3p) 0.00032 0.42874 71 C 3 pz Ryd( 5p) 0.00011 3.44314 72 C 3 dxy Ryd( 3d) 0.00025 1.39629 73 C 3 dxy Ryd( 4d) 0.00013 3.02614 74 C 3 dxz Ryd( 3d) 0.00031 1.35980 75 C 3 dxz Ryd( 4d) 0.00006 2.99637 76 C 3 dyz Ryd( 3d) 0.00086 2.10603 77 C 3 dyz Ryd( 4d) 0.00082 3.59242 78 C 3 dx2y2 Ryd( 3d) 0.00120 2.04185 79 C 3 dx2y2 Ryd( 4d) 0.00009 3.39782 80 C 3 dz2 Ryd( 3d) 0.00096 1.88221 81 C 3 dz2 Ryd( 4d) 0.00035 3.48887 82 C 4 S Cor( 1S) 1.99915 -10.03634 83 C 4 S Val( 2S) 0.95314 -0.17461 84 C 4 S Ryd( 4S) 0.00131 1.21626 85 C 4 S Ryd( 3S) 0.00012 1.16489 86 C 4 S Ryd( 5S) 0.00000 21.02758 87 C 4 px Val( 2p) 0.99169 -0.11705 88 C 4 px Ryd( 4p) 0.00109 0.50921 89 C 4 px Ryd( 3p) 0.00031 0.31698 90 C 4 px Ryd( 5p) 0.00002 2.74471 91 C 4 py Val( 2p) 1.08870 -0.05688 92 C 4 py Ryd( 4p) 0.00510 0.89419 93 C 4 py Ryd( 3p) 0.00035 0.47192 94 C 4 py Ryd( 5p) 0.00018 3.39551 95 C 4 pz Val( 2p) 1.15109 -0.06216 96 C 4 pz Ryd( 4p) 0.00661 1.03732 97 C 4 pz Ryd( 3p) 0.00025 0.37258 98 C 4 pz Ryd( 5p) 0.00010 3.43043 99 C 4 dxy Ryd( 3d) 0.00022 1.46082 100 C 4 dxy Ryd( 4d) 0.00012 2.97580 101 C 4 dxz Ryd( 3d) 0.00031 1.40326 102 C 4 dxz Ryd( 4d) 0.00006 2.91553 103 C 4 dyz Ryd( 3d) 0.00077 2.21494 104 C 4 dyz Ryd( 4d) 0.00071 3.54048 105 C 4 dx2y2 Ryd( 3d) 0.00125 2.08571 106 C 4 dx2y2 Ryd( 4d) 0.00016 3.32334 107 C 4 dz2 Ryd( 3d) 0.00087 1.92606 108 C 4 dz2 Ryd( 4d) 0.00044 3.42073 109 C 5 S Cor( 1S) 1.99915 -10.03724 110 C 5 S Val( 2S) 0.95570 -0.17592 111 C 5 S Ryd( 4S) 0.00123 1.02538 112 C 5 S Ryd( 3S) 0.00011 0.97209 113 C 5 S Ryd( 5S) 0.00001 21.55870 114 C 5 px Val( 2p) 0.98375 -0.11704 115 C 5 px Ryd( 4p) 0.00122 0.50526 116 C 5 px Ryd( 3p) 0.00031 0.31269 117 C 5 px Ryd( 5p) 0.00002 2.74255 118 C 5 py Val( 2p) 1.17756 -0.06184 119 C 5 py Ryd( 4p) 0.00681 1.08288 120 C 5 py Ryd( 3p) 0.00025 0.39318 121 C 5 py Ryd( 5p) 0.00005 3.44808 122 C 5 pz Val( 2p) 1.06102 -0.05634 123 C 5 pz Ryd( 4p) 0.00465 0.78639 124 C 5 pz Ryd( 3p) 0.00049 0.49242 125 C 5 pz Ryd( 5p) 0.00021 3.40102 126 C 5 dxy Ryd( 3d) 0.00037 1.42711 127 C 5 dxy Ryd( 4d) 0.00004 2.83666 128 C 5 dxz Ryd( 3d) 0.00018 1.53041 129 C 5 dxz Ryd( 4d) 0.00013 2.94484 130 C 5 dyz Ryd( 3d) 0.00081 2.09481 131 C 5 dyz Ryd( 4d) 0.00038 3.43280 132 C 5 dx2y2 Ryd( 3d) 0.00101 1.72648 133 C 5 dx2y2 Ryd( 4d) 0.00034 3.22687 134 C 5 dz2 Ryd( 3d) 0.00107 2.47288 135 C 5 dz2 Ryd( 4d) 0.00057 3.47223 136 C 6 S Cor( 1S) 1.99915 -10.03634 137 C 6 S Val( 2S) 0.95314 -0.17461 138 C 6 S Ryd( 4S) 0.00131 1.21626 139 C 6 S Ryd( 3S) 0.00012 1.16489 140 C 6 S Ryd( 5S) 0.00000 21.02758 141 C 6 px Val( 2p) 0.99169 -0.11705 142 C 6 px Ryd( 4p) 0.00109 0.50921 143 C 6 px Ryd( 3p) 0.00031 0.31698 144 C 6 px Ryd( 5p) 0.00002 2.74471 145 C 6 py Val( 2p) 1.08870 -0.05688 146 C 6 py Ryd( 4p) 0.00510 0.89419 147 C 6 py Ryd( 3p) 0.00035 0.47192 148 C 6 py Ryd( 5p) 0.00018 3.39551 149 C 6 pz Val( 2p) 1.15109 -0.06216 150 C 6 pz Ryd( 4p) 0.00661 1.03732 151 C 6 pz Ryd( 3p) 0.00025 0.37258 152 C 6 pz Ryd( 5p) 0.00010 3.43043 153 C 6 dxy Ryd( 3d) 0.00022 1.46082 154 C 6 dxy Ryd( 4d) 0.00012 2.97580 155 C 6 dxz Ryd( 3d) 0.00031 1.40326 156 C 6 dxz Ryd( 4d) 0.00006 2.91553 157 C 6 dyz Ryd( 3d) 0.00077 2.21494 158 C 6 dyz Ryd( 4d) 0.00071 3.54048 159 C 6 dx2y2 Ryd( 3d) 0.00125 2.08571 160 C 6 dx2y2 Ryd( 4d) 0.00016 3.32334 161 C 6 dz2 Ryd( 3d) 0.00087 1.92606 162 C 6 dz2 Ryd( 4d) 0.00044 3.42073 163 C 7 S Cor( 1S) 1.99904 -10.03506 164 C 7 S Val( 2S) 0.94251 -0.16658 165 C 7 S Ryd( 4S) 0.00143 0.95579 166 C 7 S Ryd( 3S) 0.00013 0.75545 167 C 7 S Ryd( 5S) 0.00001 21.85607 168 C 7 px Val( 2p) 0.98189 -0.11798 169 C 7 px Ryd( 4p) 0.00112 0.51936 170 C 7 px Ryd( 3p) 0.00041 0.34280 171 C 7 px Ryd( 5p) 0.00003 2.78835 172 C 7 py Val( 2p) 1.09669 -0.06235 173 C 7 py Ryd( 4p) 0.00512 0.98266 174 C 7 py Ryd( 3p) 0.00047 0.47972 175 C 7 py Ryd( 5p) 0.00017 3.47017 176 C 7 pz Val( 2p) 1.14500 -0.06170 177 C 7 pz Ryd( 4p) 0.00553 1.00653 178 C 7 pz Ryd( 3p) 0.00032 0.42874 179 C 7 pz Ryd( 5p) 0.00011 3.44314 180 C 7 dxy Ryd( 3d) 0.00025 1.39629 181 C 7 dxy Ryd( 4d) 0.00013 3.02614 182 C 7 dxz Ryd( 3d) 0.00031 1.35980 183 C 7 dxz Ryd( 4d) 0.00006 2.99637 184 C 7 dyz Ryd( 3d) 0.00086 2.10603 185 C 7 dyz Ryd( 4d) 0.00082 3.59242 186 C 7 dx2y2 Ryd( 3d) 0.00120 2.04185 187 C 7 dx2y2 Ryd( 4d) 0.00009 3.39782 188 C 7 dz2 Ryd( 3d) 0.00096 1.88221 189 C 7 dz2 Ryd( 4d) 0.00035 3.48887 190 H 8 S Val( 1S) 0.78197 0.04790 191 H 8 S Ryd( 2S) 0.00077 1.26729 192 H 8 S Ryd( 3S) 0.00013 1.80369 193 H 8 px Ryd( 2p) 0.00018 1.93588 194 H 8 py Ryd( 2p) 0.00014 2.65626 195 H 8 pz Ryd( 2p) 0.00034 2.83096 196 H 9 S Val( 1S) 0.78220 0.05048 197 H 9 S Ryd( 2S) 0.00055 1.05506 198 H 9 S Ryd( 3S) 0.00016 1.98394 199 H 9 px Ryd( 2p) 0.00019 1.91645 200 H 9 py Ryd( 2p) 0.00013 2.64333 201 H 9 pz Ryd( 2p) 0.00032 2.80137 202 H 10 S Val( 1S) 0.78309 0.05127 203 H 10 S Ryd( 2S) 0.00040 1.04108 204 H 10 S Ryd( 3S) 0.00016 2.00490 205 H 10 px Ryd( 2p) 0.00019 1.91438 206 H 10 py Ryd( 2p) 0.00040 2.88983 207 H 10 pz Ryd( 2p) 0.00005 2.54723 208 H 11 S Val( 1S) 0.78220 0.05048 209 H 11 S Ryd( 2S) 0.00055 1.05506 210 H 11 S Ryd( 3S) 0.00016 1.98394 211 H 11 px Ryd( 2p) 0.00019 1.91645 212 H 11 py Ryd( 2p) 0.00013 2.64333 213 H 11 pz Ryd( 2p) 0.00032 2.80137 214 H 12 S Val( 1S) 0.78197 0.04790 215 H 12 S Ryd( 2S) 0.00077 1.26729 216 H 12 S Ryd( 3S) 0.00013 1.80369 217 H 12 px Ryd( 2p) 0.00018 1.93588 218 H 12 py Ryd( 2p) 0.00014 2.65626 219 H 12 pz Ryd( 2p) 0.00034 2.83096 220 Br 13 S Cor( 1S) 2.00000 -481.51974 221 Br 13 S Cor( 2S) 2.00000 -60.76269 222 Br 13 S Cor( 3S) 1.99989 -11.36444 223 Br 13 S Val( 4S) 1.90858 -0.99532 224 Br 13 S Ryd( 5S) 0.00061 0.28912 225 Br 13 S Ryd( 6S) 0.00031 1.10640 226 Br 13 S Ryd( 7S) 0.00000 14.81850 227 Br 13 S Ryd( 8S) 0.00000 95.14056 228 Br 13 S Ryd( 9S) 0.00000 965.14396 229 Br 13 px Cor( 2p) 2.00000 -56.05661 230 Br 13 px Cor( 3p) 1.99993 -6.72980 231 Br 13 px Val( 4p) 1.31733 -0.25654 232 Br 13 px Ryd( 6p) 0.00185 0.49761 233 Br 13 px Ryd( 5p) 0.00018 0.35339 234 Br 13 px Ryd( 7p) 0.00001 3.73935 235 Br 13 px Ryd( 8p) 0.00000 10.87910 236 Br 13 px Ryd( 9p) 0.00000 284.83743 237 Br 13 py Cor( 2p) 2.00000 -56.05416 238 Br 13 py Cor( 3p) 1.99998 -6.72320 239 Br 13 py Val( 4p) 1.86540 -0.28969 240 Br 13 py Ryd( 6p) 0.00067 0.49277 241 Br 13 py Ryd( 5p) 0.00006 0.38079 242 Br 13 py Ryd( 7p) 0.00001 3.47558 243 Br 13 py Ryd( 8p) 0.00000 10.95882 244 Br 13 py Ryd( 9p) 0.00000 284.83501 245 Br 13 pz Cor( 2p) 2.00000 -56.05360 246 Br 13 pz Cor( 3p) 1.99999 -6.72164 247 Br 13 pz Val( 4p) 1.98639 -0.29645 248 Br 13 pz Ryd( 6p) 0.00053 0.41733 249 Br 13 pz Ryd( 5p) 0.00015 0.39152 250 Br 13 pz Ryd( 7p) 0.00000 3.31635 251 Br 13 pz Ryd( 8p) 0.00000 10.98593 252 Br 13 pz Ryd( 9p) 0.00000 284.83452 253 Br 13 dxy Cor( 3d) 1.99989 -2.61967 254 Br 13 dxy Ryd( 4d) 0.00219 0.79069 255 Br 13 dxy Ryd( 5d) 0.00002 2.27094 256 Br 13 dxy Ryd( 6d) 0.00000 5.87424 257 Br 13 dxz Cor( 3d) 1.99996 -2.61826 258 Br 13 dxz Ryd( 4d) 0.00106 0.71703 259 Br 13 dxz Ryd( 5d) 0.00001 2.22955 260 Br 13 dxz Ryd( 6d) 0.00000 5.84894 261 Br 13 dyz Cor( 3d) 1.99997 -2.61180 262 Br 13 dyz Ryd( 4d) 0.00012 0.53856 263 Br 13 dyz Ryd( 5d) 0.00002 2.12464 264 Br 13 dyz Ryd( 6d) 0.00000 5.87395 265 Br 13 dx2y2 Cor( 3d) 1.99988 -2.61967 266 Br 13 dx2y2 Ryd( 4d) 0.00210 0.84903 267 Br 13 dx2y2 Ryd( 5d) 0.00003 2.26897 268 Br 13 dx2y2 Ryd( 6d) 0.00000 5.87168 269 Br 13 dz2 Cor( 3d) 1.99992 -2.61342 270 Br 13 dz2 Ryd( 4d) 0.00125 0.63235 271 Br 13 dz2 Ryd( 5d) 0.00002 2.16978 272 Br 13 dz2 Ryd( 6d) 0.00000 5.88201 273 H 14 S Val( 1S) 0.77062 0.03103 274 H 14 S Ryd( 2S) 0.00113 0.64958 275 H 14 S Ryd( 3S) 0.00015 2.19883 276 H 14 px Ryd( 2p) 0.00021 2.09001 277 H 14 py Ryd( 2p) 0.00014 2.24107 278 H 14 pz Ryd( 2p) 0.00026 2.53853 279 H 15 S Val( 1S) 0.77062 0.03103 280 H 15 S Ryd( 2S) 0.00113 0.64958 281 H 15 S Ryd( 3S) 0.00015 2.19883 282 H 15 px Ryd( 2p) 0.00021 2.09001 283 H 15 py Ryd( 2p) 0.00014 2.24107 284 H 15 pz Ryd( 2p) 0.00026 2.53853 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom Br 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.37611 1.99902 4.35383 0.02326 6.37611 C 2 -0.09636 1.99898 4.07669 0.02068 6.09636 C 3 -0.18501 1.99904 4.16609 0.01988 6.18501 C 4 -0.20414 1.99915 4.18462 0.02036 6.20414 C 5 -0.19744 1.99915 4.17803 0.02025 6.19744 C 6 -0.20414 1.99915 4.18462 0.02036 6.20414 C 7 -0.18501 1.99904 4.16609 0.01988 6.18501 H 8 0.21648 0.00000 0.78197 0.00155 0.78352 H 9 0.21644 0.00000 0.78220 0.00135 0.78356 H 10 0.21572 0.00000 0.78309 0.00119 0.78428 H 11 0.21644 0.00000 0.78220 0.00135 0.78356 H 12 0.21648 0.00000 0.78197 0.00155 0.78352 Br 13 -0.08832 27.99943 7.07769 0.01120 35.08832 H 14 0.22748 0.00000 0.77062 0.00190 0.77252 H 15 0.22748 0.00000 0.77062 0.00190 0.77252 ======================================================================= * Total * -0.00000 41.99297 41.84037 0.16666 84.00000 Natural Population -------------------------------------------------------- Core 41.99297 ( 99.9833% of 42) Valence 41.84037 ( 99.6199% of 42) Natural Minimal Basis 83.83334 ( 99.8016% of 84) Natural Rydberg Basis 0.16666 ( 0.1984% of 84) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.25)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.88)2p( 3.19)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 5 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 8 1S( 0.78) H 9 1S( 0.78) H 10 1S( 0.78) H 11 1S( 0.78) H 12 1S( 0.78) Br 13 [core]4S( 1.91)4p( 5.17)4d( 0.01) H 14 1S( 0.77) H 15 1S( 0.77) 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 80.65519 3.34481 21 15 0 6 3 3 0.45 2(2) 1.90 80.65519 3.34481 21 15 0 6 3 3 0.45 3(1) 1.80 80.65519 3.34481 21 15 0 6 3 3 0.45 4(2) 1.80 80.65519 3.34481 21 15 0 6 3 3 0.45 5(1) 1.70 80.65519 3.34481 21 15 0 6 3 3 0.45 6(2) 1.70 80.65519 3.34481 21 15 0 6 3 3 0.45 7(1) 1.60 82.59579 1.40421 21 18 0 3 0 3 0.45 8(2) 1.60 81.99095 2.00905 21 17 0 4 1 3 0.43 9(3) 1.60 82.59579 1.40421 21 18 0 3 0 3 0.45 10(4) 1.60 82.59579 1.40421 21 18 0 3 0 3 0.45 11(5) 1.60 81.99095 2.00905 21 17 0 4 1 3 0.43 12(6) 1.60 82.59579 1.40421 21 18 0 3 0 3 0.45 13(7) 1.60 82.59579 1.40421 21 18 0 3 0 3 0.45 14(8) 1.60 81.99095 2.00905 21 17 0 4 1 3 0.43 15(9) 1.60 82.59579 1.40421 21 18 0 3 0 3 0.45 16(1) 1.50 82.59579 1.40421 21 18 0 3 0 3 0.45 17(2) 1.50 81.99095 2.00905 21 17 0 4 1 3 0.43 18(3) 1.50 82.59579 1.40421 21 18 0 3 0 3 0.45 19(4) 1.50 82.59579 1.40421 21 18 0 3 0 3 0.45 20(5) 1.50 81.99095 2.00905 21 17 0 4 1 3 0.43 21(6) 1.50 82.59579 1.40421 21 18 0 3 0 3 0.45 22(7) 1.50 82.59579 1.40421 21 18 0 3 0 3 0.45 23(8) 1.50 81.99095 2.00905 21 17 0 4 1 3 0.43 24(9) 1.50 82.59579 1.40421 21 18 0 3 0 3 0.45 25(1) 1.60 82.59579 1.40421 21 18 0 3 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 41.99298 ( 99.983% of 42) Valence Lewis 40.60281 ( 96.673% of 42) ================== ============================ Total Lewis 82.59579 ( 98.328% of 84) ----------------------------------------------------- Valence non-Lewis 1.29984 ( 1.547% of 84) Rydberg non-Lewis 0.10437 ( 0.124% of 84) ================== ============================ Total non-Lewis 1.40421 ( 1.672% of 84) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98411) BD ( 1) C 1 - C 2 ( 49.41%) 0.7029* C 1 s( 34.19%)p 1.92( 65.66%)d 0.00( 0.16%) 0.0002 0.5845 -0.0038 0.0153 0.0005 0.0559 0.0093 0.0003 0.0011 0.8082 -0.0108 -0.0099 0.0056 -0.0000 0.0000 0.0000 -0.0000 0.0072 -0.0014 0.0000 0.0000 -0.0000 -0.0000 -0.0317 -0.0055 -0.0219 -0.0001 ( 50.59%) 0.7113* C 2 s( 31.09%)p 2.21( 68.85%)d 0.00( 0.05%) -0.0000 0.5576 -0.0031 -0.0007 -0.0010 0.0058 0.0037 0.0015 -0.0002 -0.8297 0.0026 -0.0085 0.0032 -0.0000 -0.0000 0.0000 0.0000 0.0016 -0.0008 0.0000 0.0000 0.0000 -0.0000 -0.0172 -0.0104 0.0020 -0.0110 2. (1.97543) BD ( 1) C 1 -Br 13 ( 44.83%) 0.6695* C 1 s( 14.40%)p 5.92( 85.23%)d 0.03( 0.37%) 0.0001 0.3783 -0.0286 -0.0102 -0.0003 0.8605 0.0188 -0.0237 -0.0048 -0.3322 0.0208 0.0133 0.0027 -0.0000 -0.0000 -0.0000 0.0000 -0.0312 0.0052 -0.0000 -0.0000 0.0000 0.0000 0.0350 -0.0049 -0.0364 0.0095 ( 55.17%) 0.7428*Br 13 s( 10.19%)p 8.77( 89.41%)d 0.04( 0.40%) 0.0000 0.0000 0.0002 0.3189 0.0030 -0.0161 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.8725 0.0377 0.0033 -0.0006 -0.0001 0.0000 0.0000 0.0001 0.3621 -0.0136 0.0005 0.0013 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0394 0.0008 -0.0005 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0374 -0.0003 0.0006 0.0000 -0.0321 0.0015 -0.0004 3. (1.98490) BD ( 1) C 1 - H 14 ( 61.55%) 0.7846* C 1 s( 25.72%)p 2.88( 74.17%)d 0.00( 0.11%) -0.0001 0.5070 0.0109 -0.0035 -0.0001 -0.3541 0.0072 -0.0052 -0.0008 -0.3416 0.0124 -0.0069 0.0017 0.7065 0.0101 0.0099 0.0018 0.0031 0.0051 -0.0192 -0.0053 -0.0137 -0.0058 -0.0006 0.0014 0.0201 0.0048 ( 38.45%) 0.6201* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0031 0.0000 0.0062 0.0070 -0.0157 4. (1.98490) BD ( 1) C 1 - H 15 ( 61.55%) 0.7846* C 1 s( 25.72%)p 2.88( 74.17%)d 0.00( 0.11%) -0.0001 0.5070 0.0109 -0.0035 -0.0001 -0.3541 0.0072 -0.0052 -0.0008 -0.3416 0.0124 -0.0069 0.0017 -0.7065 -0.0101 -0.0099 -0.0018 0.0031 0.0051 0.0192 0.0053 0.0137 0.0058 -0.0006 0.0014 0.0201 0.0048 ( 38.45%) 0.6201* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0031 0.0000 0.0062 0.0070 0.0157 5. (1.97297) BD ( 1) C 2 - C 3 ( 51.08%) 0.7147* C 2 s( 34.40%)p 1.91( 65.53%)d 0.00( 0.07%) -0.0000 0.5865 0.0006 0.0003 0.0004 0.0050 0.0001 -0.0002 0.0002 0.3943 0.0120 0.0037 -0.0004 0.7067 -0.0112 0.0062 0.0006 -0.0002 0.0003 0.0010 -0.0002 0.0108 0.0138 -0.0126 0.0004 0.0107 0.0098 ( 48.92%) 0.6995* C 3 s( 35.61%)p 1.80( 64.28%)d 0.00( 0.11%) 0.0001 0.5968 -0.0044 0.0018 0.0011 0.0089 0.0011 0.0005 0.0002 -0.4253 0.0286 0.0047 0.0020 -0.6788 -0.0053 0.0131 -0.0024 -0.0003 0.0001 -0.0003 -0.0000 0.0125 0.0102 -0.0153 0.0044 0.0240 0.0012 6. (1.97300) BD ( 1) C 2 - C 7 ( 51.08%) 0.7147* C 2 s( 34.38%)p 1.91( 65.55%)d 0.00( 0.07%) -0.0000 0.5864 0.0006 0.0003 0.0004 0.0138 0.0002 -0.0004 0.0002 0.3943 0.0119 0.0038 -0.0004 -0.7068 0.0112 -0.0062 -0.0006 -0.0001 0.0003 -0.0010 0.0003 -0.0108 -0.0138 -0.0126 0.0005 0.0107 0.0098 ( 48.92%) 0.6995* C 7 s( 35.61%)p 1.81( 64.28%)d 0.00( 0.11%) 0.0001 0.5967 -0.0044 0.0018 0.0011 0.0153 0.0012 0.0007 0.0003 -0.4253 0.0286 0.0047 0.0020 0.6787 0.0053 -0.0131 0.0024 -0.0003 0.0001 0.0004 0.0000 -0.0125 -0.0102 -0.0153 0.0044 0.0240 0.0012 7. (1.63975) BD ( 2) C 2 - C 7 ( 51.62%) 0.7185* C 2 s( 0.02%)p99.99( 99.96%)d 1.06( 0.02%) 0.0004 -0.0143 0.0003 0.0007 0.0002 0.9995 0.0132 -0.0163 0.0048 -0.0025 -0.0058 0.0029 -0.0000 0.0062 0.0002 -0.0001 -0.0000 0.0104 0.0059 -0.0037 -0.0070 -0.0000 0.0001 -0.0026 0.0004 -0.0013 0.0003 ( 48.38%) 0.6956* C 7 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0090 -0.0004 -0.0006 -0.0000 0.9995 0.0112 0.0169 0.0044 0.0051 -0.0013 0.0001 0.0003 -0.0114 0.0010 -0.0007 0.0001 0.0011 -0.0015 0.0173 0.0049 -0.0005 0.0005 -0.0004 0.0004 -0.0000 -0.0003 8. (1.97840) BD ( 1) C 3 - C 4 ( 50.29%) 0.7092* C 3 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) -0.0000 0.5982 -0.0182 0.0004 0.0003 -0.0003 -0.0003 -0.0004 -0.0000 0.7988 -0.0174 -0.0101 0.0002 0.0256 -0.0409 0.0055 -0.0012 0.0001 -0.0001 -0.0001 0.0001 -0.0059 0.0015 -0.0299 -0.0019 -0.0027 -0.0108 ( 49.71%) 0.7050* C 4 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0123 -0.0007 0.0002 0.0000 0.0003 -0.0000 0.0001 -0.7996 0.0186 -0.0121 -0.0014 0.0250 -0.0420 -0.0048 -0.0017 -0.0000 0.0001 -0.0000 0.0000 0.0053 -0.0016 -0.0312 -0.0011 -0.0027 -0.0112 9. (1.66058) BD ( 2) C 3 - C 4 ( 49.63%) 0.7045* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0039 0.0001 -0.0001 0.0001 0.9995 0.0153 0.0183 0.0032 0.0030 -0.0007 -0.0001 0.0004 0.0079 -0.0009 -0.0001 -0.0000 0.0113 0.0073 -0.0110 -0.0001 0.0005 -0.0002 0.0001 -0.0002 0.0003 -0.0004 ( 50.37%) 0.7097* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0009 -0.0001 -0.0002 -0.0001 0.9995 0.0186 -0.0164 0.0024 0.0009 0.0000 -0.0001 0.0001 0.0048 0.0003 -0.0000 0.0002 -0.0131 -0.0057 -0.0110 -0.0003 0.0002 -0.0001 -0.0004 0.0003 0.0001 -0.0001 10. (1.97851) BD ( 1) C 3 - H 12 ( 60.88%) 0.7803* C 3 s( 28.44%)p 2.51( 71.52%)d 0.00( 0.04%) -0.0004 0.5330 0.0184 -0.0020 -0.0012 -0.0025 0.0001 0.0001 -0.0002 -0.4223 -0.0133 0.0008 0.0021 0.7325 0.0059 0.0011 -0.0022 -0.0001 0.0001 -0.0005 0.0002 -0.0126 -0.0096 -0.0054 0.0005 0.0104 0.0065 ( 39.12%) 0.6254* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0008 0.0000 0.0103 -0.0181 11. (1.97933) BD ( 1) C 4 - C 5 ( 50.08%) 0.7077* C 4 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0130 0.0005 -0.0002 0.0023 0.0001 0.0000 0.0000 0.4244 -0.0456 0.0013 -0.0012 -0.6782 -0.0035 -0.0124 -0.0012 0.0000 0.0000 -0.0001 -0.0000 -0.0126 -0.0096 -0.0150 0.0056 0.0245 0.0007 ( 49.92%) 0.7065* C 5 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) 0.0000 0.5966 -0.0119 -0.0001 0.0003 0.0001 0.0000 0.0000 -0.0000 -0.3775 -0.0254 0.0102 -0.0018 0.7058 -0.0379 -0.0074 -0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0179 -0.0077 -0.0194 0.0076 0.0170 0.0028 12. (1.97916) BD ( 1) C 4 - H 11 ( 60.88%) 0.7803* C 4 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) -0.0004 0.5341 0.0208 0.0000 -0.0000 -0.0044 -0.0001 -0.0000 -0.0001 0.4208 0.0072 -0.0011 -0.0009 0.7325 0.0141 -0.0016 -0.0018 -0.0001 -0.0001 -0.0002 -0.0000 0.0148 0.0082 -0.0015 -0.0013 0.0110 0.0064 ( 39.12%) 0.6255* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 0.0001 -0.0100 -0.0178 13. (1.97933) BD ( 1) C 5 - C 6 ( 49.92%) 0.7065* C 5 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) 0.0000 0.5966 -0.0119 -0.0001 0.0003 0.0007 0.0001 0.0000 -0.0000 -0.3775 -0.0254 0.0102 -0.0018 -0.7058 0.0379 0.0074 0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0179 0.0077 -0.0194 0.0076 0.0170 0.0028 ( 50.08%) 0.7077* C 6 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0130 0.0005 -0.0002 0.0027 0.0001 0.0000 0.0000 0.4244 -0.0456 0.0013 -0.0012 0.6782 0.0035 0.0124 0.0012 -0.0000 0.0000 0.0001 0.0000 0.0126 0.0096 -0.0150 0.0056 0.0245 0.0007 14. (1.64944) BD ( 2) C 5 - C 6 ( 49.70%) 0.7050* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.9995 0.0199 0.0159 0.0024 0.0009 0.0001 -0.0001 0.0001 0.0004 -0.0000 0.0002 0.0000 -0.0167 -0.0022 -0.0057 -0.0048 -0.0000 0.0000 0.0001 -0.0001 -0.0001 0.0000 ( 50.30%) 0.7092* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 -0.0002 -0.0000 -0.0000 0.9995 0.0185 -0.0153 0.0022 -0.0004 0.0002 0.0003 0.0001 -0.0036 0.0001 0.0000 0.0001 -0.0039 0.0029 0.0168 0.0049 0.0003 -0.0000 0.0003 -0.0001 -0.0002 -0.0000 15. (1.97934) BD ( 1) C 5 - H 10 ( 60.84%) 0.7800* C 5 s( 28.68%)p 2.49( 71.28%)d 0.00( 0.05%) -0.0004 0.5352 0.0196 0.0001 -0.0006 -0.0007 -0.0001 -0.0000 -0.0000 0.8441 0.0155 0.0016 -0.0021 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0147 -0.0083 -0.0118 -0.0059 ( 39.16%) 0.6258* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0001 -0.0205 -0.0000 16. (1.97840) BD ( 1) C 6 - C 7 ( 49.71%) 0.7050* C 6 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0123 -0.0007 0.0002 -0.0004 0.0003 -0.0000 0.0001 -0.7996 0.0186 -0.0121 -0.0014 -0.0250 0.0420 0.0048 0.0017 -0.0000 0.0001 0.0000 -0.0000 -0.0053 0.0016 -0.0312 -0.0011 -0.0027 -0.0112 ( 50.29%) 0.7092* C 7 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) -0.0000 0.5981 -0.0182 0.0004 0.0003 0.0009 -0.0003 -0.0004 -0.0000 0.7988 -0.0174 -0.0101 0.0002 -0.0256 0.0409 -0.0055 0.0012 0.0001 -0.0001 0.0001 -0.0001 0.0059 -0.0015 -0.0299 -0.0019 -0.0027 -0.0108 17. (1.97916) BD ( 1) C 6 - H 9 ( 60.88%) 0.7803* C 6 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) 0.0004 -0.5341 -0.0208 -0.0000 0.0000 0.0024 0.0001 0.0001 0.0000 -0.4208 -0.0072 0.0011 0.0009 0.7325 0.0141 -0.0016 -0.0018 0.0001 0.0001 -0.0003 -0.0000 0.0148 0.0082 0.0015 0.0013 -0.0110 -0.0064 ( 39.12%) 0.6255* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 -0.0001 0.0100 -0.0178 18. (1.97850) BD ( 1) C 7 - H 8 ( 60.88%) 0.7803* C 7 s( 28.44%)p 2.51( 71.52%)d 0.00( 0.04%) 0.0004 -0.5330 -0.0184 0.0020 0.0012 0.0014 -0.0001 -0.0001 0.0002 0.4223 0.0133 -0.0008 -0.0021 0.7325 0.0059 0.0011 -0.0022 0.0001 -0.0001 -0.0005 0.0002 -0.0126 -0.0096 0.0054 -0.0005 -0.0104 -0.0065 ( 39.12%) 0.6254* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0008 -0.0000 -0.0103 -0.0181 19. (1.99901) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002 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 20. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 21. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 22. (1.99916) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 23. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 25. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 26. (2.00000) CR ( 1)Br 13 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 27. (2.00000) CR ( 2)Br 13 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 28. (1.99989) CR ( 3)Br 13 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 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 0.0000 -0.0000 -0.0000 0.0000 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. (2.00000) CR ( 4)Br 13 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 30. (1.99993) CR ( 5)Br 13 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 1.0000 -0.0002 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 -0.0000 0.0000 0.0000 -0.0000 -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 ( 6)Br 13 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 32. (1.99998) CR ( 7)Br 13 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 33. (2.00000) CR ( 8)Br 13 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 34. (1.99999) CR ( 9)Br 13 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 0.0001 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 35. (1.99989) CR (10)Br 13 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 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 36. (1.99996) CR (11)Br 13 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 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 37. (1.99997) CR (12)Br 13 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 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99989) CR (13)Br 13 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 -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 39. (1.99992) CR (14)Br 13 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 40. (1.99813) LP ( 1)Br 13 s( 86.66%)p 0.15( 13.33%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0001 0.9309 -0.0001 0.0029 0.0000 0.0000 0.0000 -0.0000 0.0001 0.3612 -0.0069 -0.0017 -0.0008 -0.0001 0.0000 -0.0000 -0.0000 0.0528 0.0049 0.0005 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0030 -0.0013 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0050 0.0012 0.0001 0.0000 0.0037 -0.0013 -0.0000 41. (1.98681) LP ( 2)Br 13 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 -0.0001 0.9999 0.0117 0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0074 0.0000 0.0002 -0.0000 0.0041 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.98269) LP ( 3)Br 13 s( 3.15%)p30.77( 96.84%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0001 0.1774 0.0012 0.0006 -0.0001 -0.0000 -0.0000 -0.0000 0.0002 -0.3214 -0.0057 -0.0001 -0.0005 -0.0001 0.0000 -0.0000 -0.0000 -0.9301 -0.0090 -0.0015 0.0003 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0078 -0.0005 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0042 0.0007 -0.0001 0.0000 -0.0002 -0.0000 0.0000 43. (0.00514) RY*( 1) C 1 s( 0.00%)p 1.00( 93.43%)d 0.07( 6.57%) 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 -0.0123 0.9659 0.0287 0.0206 -0.0000 -0.0000 0.2009 -0.0627 -0.1182 -0.0863 -0.0000 0.0000 -0.0000 -0.0000 44. (0.00266) RY*( 2) C 1 s( 5.47%)p11.01( 60.23%)d 6.27( 34.30%) 0.0000 0.0036 0.0054 0.2333 -0.0152 0.0120 0.1686 0.1111 0.0092 -0.0379 -0.7427 -0.0403 0.0816 0.0000 0.0000 0.0000 -0.0000 -0.3129 0.0134 0.0000 0.0000 -0.0000 -0.0000 -0.4886 0.0441 -0.0407 -0.0509 45. (0.00180) RY*( 3) C 1 s( 7.97%)p 5.36( 42.70%)d 6.19( 49.33%) -0.0000 0.0154 0.2667 -0.0900 0.0159 0.0540 -0.3092 0.3908 -0.1248 -0.0209 -0.2501 -0.3101 0.0314 -0.0000 -0.0000 -0.0000 -0.0000 0.6685 0.1060 0.0000 0.0000 0.0000 0.0000 -0.0911 -0.0242 0.1577 0.0375 46. (0.00135) RY*( 4) C 1 s( 0.00%)p 1.00( 9.74%)d 9.27( 90.26%) -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 0.0258 -0.1957 -0.2085 -0.1222 -0.0000 0.0000 0.8833 -0.0767 -0.2773 0.1990 -0.0000 0.0000 -0.0000 0.0000 47. (0.00075) RY*( 5) C 1 s( 19.68%)p 3.22( 63.29%)d 0.86( 17.02%) 0.0000 0.0065 -0.1094 0.4299 -0.0050 0.0022 -0.7246 0.1457 0.0485 -0.0139 0.2837 -0.0591 -0.0081 0.0000 0.0000 0.0000 0.0000 -0.2581 0.0995 -0.0000 -0.0000 -0.0000 -0.0000 -0.2690 -0.0273 -0.1282 0.0648 48. (0.00028) RY*( 6) C 1 s( 0.00%)p 1.00( 41.84%)d 1.39( 58.16%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0135 -0.0052 0.4990 -0.4113 0.0000 -0.0000 0.3014 -0.0788 0.6771 -0.1613 -0.0000 0.0000 0.0000 -0.0000 49. (0.00027) RY*( 7) C 1 s( 34.74%)p 0.76( 26.25%)d 1.12( 39.01%) 0.0000 0.0042 -0.4091 0.4203 0.0581 -0.0218 -0.0305 0.0598 0.0337 0.0026 -0.2673 0.0070 0.4300 0.0000 0.0000 -0.0000 -0.0000 0.1233 0.0105 0.0000 -0.0000 0.0000 0.0000 0.5715 -0.2155 0.0136 0.0398 50. (0.00013) RY*( 8) C 1 s( 9.39%)p 5.05( 47.42%)d 4.60( 43.19%) -0.0000 0.0130 0.2984 -0.0428 0.0537 0.0257 -0.1012 0.3169 0.0358 0.0202 0.0191 0.5438 0.2552 -0.0000 -0.0000 0.0000 0.0000 -0.2327 0.0464 -0.0000 0.0000 -0.0000 -0.0000 0.1010 0.1491 0.5858 0.0092 51. (0.00010) RY*( 9) C 1 s( 2.15%)p39.29( 84.53%)d 6.19( 13.32%) 52. (0.00004) RY*(10) C 1 s( 44.22%)p 0.56( 24.59%)d 0.71( 31.19%) 53. (0.00003) RY*(11) C 1 s( 28.00%)p 0.78( 21.81%)d 1.79( 50.19%) 54. (0.00001) RY*(12) C 1 s( 0.00%)p 1.00( 83.25%)d 0.20( 16.75%) 55. (0.00000) RY*(13) C 1 s( 4.70%)p 3.22( 15.11%)d17.07( 80.19%) 56. (0.00000) RY*(14) C 1 s( 0.97%)p 5.44( 5.28%)d96.53( 93.75%) 57. (0.00000) RY*(15) C 1 s( 97.14%)p 0.02( 1.82%)d 0.01( 1.04%) 58. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 59. (0.00001) RY*(17) C 1 s( 9.96%)p 6.81( 67.86%)d 2.23( 22.18%) 60. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 4.00%)d23.99( 96.00%) 61. (0.00000) RY*(19) C 1 s( 2.52%)p38.44( 96.76%)d 0.29( 0.72%) 62. (0.00001) RY*(20) C 1 s( 25.74%)p 1.56( 40.08%)d 1.33( 34.18%) 63. (0.00001) RY*(21) C 1 s( 0.00%)p 1.00( 67.52%)d 0.48( 32.48%) 64. (0.00000) RY*(22) C 1 s( 7.32%)p 0.40( 2.91%)d12.26( 89.77%) 65. (0.00667) RY*( 1) C 2 s( 3.43%)p26.14( 89.70%)d 2.00( 6.87%) -0.0000 -0.0113 0.1724 -0.0668 0.0010 0.0070 -0.1259 -0.0122 -0.0067 -0.0113 0.9384 -0.0146 -0.0047 -0.0000 -0.0001 0.0000 0.0000 -0.0020 -0.0334 0.0006 0.0011 0.0000 -0.0000 0.0793 0.0868 -0.1161 0.2006 66. (0.00385) RY*( 2) C 2 s( 0.00%)p 1.00( 91.90%)d 0.09( 8.10%) -0.0000 0.0000 0.0002 0.0002 0.0000 -0.0002 0.0006 -0.0000 0.0001 -0.0000 0.0000 0.0003 -0.0000 0.0096 0.9310 0.2218 -0.0552 0.0001 0.0002 0.0208 0.0029 -0.1196 0.2573 0.0001 -0.0000 -0.0004 0.0002 67. (0.00342) RY*( 3) C 2 s( 6.70%)p10.44( 69.91%)d 3.49( 23.40%) 0.0000 0.0060 0.1622 0.2014 0.0090 -0.0144 0.7734 -0.0723 0.0962 -0.0024 0.0040 0.2918 -0.0335 -0.0000 -0.0007 -0.0003 0.0000 0.0196 0.1845 -0.0026 -0.0048 0.0000 -0.0003 0.1148 -0.0071 -0.3947 0.1746 68. (0.00111) RY*( 4) C 2 s( 0.00%)p 1.00( 47.73%)d 1.10( 52.27%) -0.0000 0.0000 -0.0001 0.0003 0.0000 -0.0003 -0.0010 0.0002 -0.0001 -0.0000 -0.0001 0.0005 0.0000 0.0118 0.3069 -0.5049 -0.3579 0.0011 0.0002 -0.0540 -0.0080 0.5074 -0.5121 -0.0003 0.0001 -0.0005 0.0003 69. (0.00090) RY*( 5) C 2 s( 24.93%)p 0.66( 16.56%)d 2.35( 58.51%) 0.0000 0.0050 0.4832 -0.1238 0.0206 -0.0005 0.2477 -0.0460 0.0336 0.0017 0.0201 -0.2696 -0.1673 0.0000 0.0003 -0.0005 -0.0005 -0.0644 0.0008 0.0057 0.0107 0.0011 -0.0007 0.4869 -0.2166 0.4915 -0.2349 70. (0.00044) RY*( 6) C 2 s( 6.04%)p 1.04( 6.26%)d14.51( 87.70%) 0.0000 0.0037 0.2227 0.1040 -0.0000 -0.0084 -0.1944 0.0417 -0.0010 -0.0026 -0.0730 0.1280 -0.0345 0.0009 0.0037 -0.0015 0.0072 0.3496 0.0844 -0.4104 -0.7518 -0.0460 0.0095 0.0831 -0.0252 -0.0274 0.0594 71. (0.00039) RY*( 7) C 2 s( 20.18%)p 1.00( 20.21%)d 2.95( 59.61%) 0.0000 0.0075 0.4047 0.1946 -0.0106 0.0029 -0.3481 0.0998 -0.0247 -0.0049 -0.1481 0.2199 0.0041 -0.0006 -0.0029 0.0019 -0.0030 0.5143 0.1355 0.2445 0.4461 0.0280 -0.0042 0.1636 -0.0308 -0.0918 0.1324 72. (0.00035) RY*( 8) C 2 s( 4.32%)p 9.86( 42.57%)d12.30( 53.12%) 0.0000 0.0153 0.1324 0.1555 -0.0351 0.0139 -0.1743 0.3200 -0.2263 0.0007 -0.1195 -0.0559 0.4734 0.0001 0.0004 -0.0003 0.0002 -0.5088 -0.0293 -0.0299 -0.0543 -0.0035 0.0003 0.4236 -0.0373 -0.2829 0.0823 73. (0.00020) RY*( 9) C 2 s( 32.84%)p 1.00( 32.75%)d 1.05( 34.41%) -0.0000 -0.0081 -0.3378 0.4628 0.0076 0.0013 0.0379 0.1194 -0.0175 -0.0018 0.2371 0.4521 0.2255 -0.0000 -0.0001 0.0001 0.0001 0.0219 0.1327 0.0049 0.0087 0.0008 0.0001 0.0898 -0.2380 0.4464 -0.2489 74. (0.00014) RY*(10) C 2 s( 28.68%)p 0.45( 12.94%)d 2.04( 58.38%) -0.0000 -0.0145 0.4941 0.0663 -0.1951 0.0004 -0.0323 -0.0888 0.0393 -0.0106 -0.0726 0.3259 0.0857 0.0001 0.0002 -0.0002 -0.0008 -0.3915 -0.0457 -0.0093 -0.0157 -0.0024 -0.0007 -0.4628 0.1765 0.3548 0.2383 75. (0.00009) RY*(11) C 2 s( 52.82%)p 0.64( 33.68%)d 0.26( 13.50%) 76. (0.00008) RY*(12) C 2 s( 0.00%)p 1.00( 34.27%)d 1.92( 65.73%) 77. (0.00006) RY*(13) C 2 s( 9.04%)p 2.86( 25.90%)d 7.19( 65.05%) 78. (0.00004) RY*(14) C 2 s( 0.00%)p 1.00( 58.46%)d 0.71( 41.54%) 79. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 1.41%)d69.77( 98.59%) 80. (0.00001) RY*(16) C 2 s( 3.94%)p20.01( 78.84%)d 4.37( 17.22%) 81. (0.00000) RY*(17) C 2 s( 0.71%)p99.99( 95.48%)d 5.38( 3.81%) 82. (0.00000) RY*(18) C 2 s( 95.81%)p 0.01( 0.83%)d 0.04( 3.35%) 83. (0.00001) RY*(19) C 2 s( 0.00%)p 1.00( 66.27%)d 0.51( 33.73%) 84. (0.00000) RY*(20) C 2 s( 1.39%)p 2.59( 3.60%)d68.30( 95.01%) 85. (0.00001) RY*(21) C 2 s( 8.53%)p 7.69( 65.56%)d 3.04( 25.92%) 86. (0.00000) RY*(22) C 2 s( 0.74%)p 7.09( 5.25%)d99.99( 94.01%) 87. (0.00624) RY*( 1) C 3 s( 0.19%)p99.99( 91.25%)d44.12( 8.56%) 0.0000 -0.0176 -0.0285 0.0286 0.0017 -0.0003 -0.0017 -0.0000 0.0026 -0.0117 0.6475 0.0160 -0.0089 0.0273 -0.6951 0.0891 -0.0284 0.0030 -0.0011 0.0117 -0.0066 -0.0754 0.2554 0.0298 -0.0700 -0.0169 -0.0914 88. (0.00255) RY*( 2) C 3 s( 2.95%)p32.36( 95.41%)d 0.56( 1.64%) -0.0000 -0.0147 0.1674 -0.0004 0.0355 -0.0019 0.0569 0.0157 0.0060 -0.0285 -0.7146 0.1090 0.1407 -0.0177 -0.6334 0.0694 0.0322 -0.0016 -0.0130 0.0043 -0.0067 -0.0102 0.0857 0.0745 -0.0005 0.0470 0.0311 89. (0.00112) RY*( 3) C 3 s( 17.68%)p 2.29( 40.47%)d 2.37( 41.85%) -0.0000 0.0026 0.4132 0.0737 0.0249 0.0091 -0.5688 -0.1843 -0.0501 0.0021 0.0722 -0.1533 -0.0096 -0.0031 -0.1238 -0.0095 0.0213 0.1601 -0.1026 -0.1698 0.0376 0.4237 -0.2976 -0.0804 0.0051 -0.2465 0.1296 90. (0.00105) RY*( 4) C 3 s( 28.40%)p 1.67( 47.49%)d 0.85( 24.11%) -0.0000 0.0063 0.5281 0.0673 0.0227 -0.0095 0.6480 0.1488 0.0551 0.0143 0.1369 -0.0461 -0.0498 -0.0022 -0.0065 -0.0610 0.0485 -0.1240 0.0845 0.2350 -0.0606 0.3311 -0.1884 0.0195 -0.0360 -0.0926 0.0656 91. (0.00059) RY*( 5) C 3 s( 11.97%)p 4.53( 54.24%)d 2.82( 33.79%) -0.0000 0.0061 0.3442 -0.0188 -0.0290 0.0009 -0.0822 0.0268 -0.0238 0.0176 0.0254 0.5928 -0.3579 -0.0037 0.1305 0.1597 -0.1062 -0.0754 0.0330 -0.1119 0.0471 -0.1869 0.3259 -0.0462 0.1569 -0.1807 0.3403 92. (0.00038) RY*( 6) C 3 s( 0.50%)p 4.01( 1.99%)d99.99( 97.51%) -0.0000 0.0028 0.0687 0.0145 0.0059 -0.0085 -0.0246 0.0401 -0.1012 0.0033 -0.0049 0.0405 -0.0159 -0.0020 0.0223 -0.0705 0.0025 0.7114 0.5126 0.2956 0.3252 -0.0462 0.0578 0.0612 -0.0346 0.0486 -0.0169 93. (0.00030) RY*( 7) C 3 s( 17.14%)p 1.40( 23.94%)d 3.44( 58.93%) -0.0000 0.0032 0.4065 -0.0780 -0.0031 -0.0008 -0.1845 0.1376 -0.0051 0.0240 0.0817 0.1809 0.0476 -0.0008 0.0970 -0.2750 0.2430 -0.0089 -0.1166 -0.1546 -0.0409 -0.0253 0.0967 0.2254 -0.1033 0.6171 -0.3128 94. (0.00020) RY*( 8) C 3 s( 17.78%)p 3.15( 55.95%)d 1.48( 26.27%) -0.0000 0.0014 0.3445 0.2374 0.0520 0.0010 0.0205 -0.0722 0.0335 0.0020 -0.0821 -0.5688 -0.1643 -0.0115 0.1015 0.1094 -0.4161 0.0903 -0.1589 -0.0299 -0.0393 -0.3524 0.2754 0.1155 -0.0886 0.0229 -0.0717 95. (0.00017) RY*( 9) C 3 s( 42.34%)p 0.29( 12.43%)d 1.07( 45.23%) 0.0000 -0.0192 -0.0714 0.6388 -0.0993 0.0009 0.0145 -0.0487 0.0226 0.0009 -0.0289 0.0874 0.0395 0.0184 0.0722 0.3019 0.1205 0.0939 -0.0798 0.0899 -0.0695 0.3022 0.2429 -0.4081 0.1056 0.3009 -0.0751 96. (0.00009) RY*(10) C 3 s( 18.74%)p 1.75( 32.71%)d 2.59( 48.54%) 97. (0.00005) RY*(11) C 3 s( 21.87%)p 2.39( 52.17%)d 1.19( 25.95%) 98. (0.00003) RY*(12) C 3 s( 6.65%)p11.25( 74.89%)d 2.77( 18.45%) 99. (0.00003) RY*(13) C 3 s( 0.15%)p99.99( 22.52%)d99.99( 77.32%) 100. (0.00002) RY*(14) C 3 s( 4.68%)p 4.72( 22.09%)d15.66( 73.24%) 101. (0.00001) RY*(15) C 3 s( 0.77%)p99.99( 86.34%)d16.69( 12.89%) 102. (0.00000) RY*(16) C 3 s( 0.09%)p11.26( 0.98%)d99.99( 98.93%) 103. (0.00001) RY*(17) C 3 s( 10.95%)p 1.63( 17.81%)d 6.51( 71.24%) 104. (0.00000) RY*(18) C 3 s( 0.02%)p99.99( 91.81%)d99.99( 8.17%) 105. (0.00000) RY*(19) C 3 s( 3.61%)p13.91( 50.22%)d12.79( 46.17%) 106. (0.00000) RY*(20) C 3 s( 1.65%)p 2.23( 3.68%)d57.21( 94.66%) 107. (0.00000) RY*(21) C 3 s( 90.84%)p 0.10( 9.03%)d 0.00( 0.14%) 108. (0.00000) RY*(22) C 3 s( 1.16%)p10.90( 12.70%)d73.94( 86.13%) 109. (0.00658) RY*( 1) C 4 s( 0.30%)p99.99( 89.88%)d32.85( 9.82%) -0.0000 0.0225 -0.0333 0.0370 -0.0030 -0.0001 -0.0059 -0.0030 -0.0017 -0.0187 0.4417 0.0514 0.0358 -0.0268 0.8342 0.0466 0.0240 0.0020 -0.0031 -0.0005 -0.0000 -0.0773 0.2512 -0.0625 0.0901 -0.0238 0.1287 110. (0.00224) RY*( 2) C 4 s( 0.26%)p99.99( 99.48%)d 0.96( 0.25%) 0.0000 -0.0009 0.0505 0.0087 -0.0047 0.0001 -0.0213 0.0010 -0.0031 -0.0432 -0.8467 -0.0913 0.2047 0.0236 0.4568 0.0541 -0.1147 -0.0037 -0.0041 -0.0014 0.0023 0.0267 -0.0330 -0.0016 -0.0017 -0.0244 0.0106 111. (0.00084) RY*( 3) C 4 s( 0.17%)p99.99( 78.98%)d99.99( 20.85%) 0.0000 -0.0006 0.0407 0.0014 -0.0029 0.0126 -0.8623 0.1800 -0.1136 0.0008 0.0155 0.0036 -0.0001 -0.0011 -0.0152 -0.0013 0.0184 -0.2396 0.0554 -0.3483 0.1602 0.0003 -0.0023 -0.0282 0.0154 -0.0027 -0.0024 112. (0.00072) RY*( 4) C 4 s( 55.80%)p 0.11( 5.99%)d 0.68( 38.21%) -0.0000 0.0100 0.7453 -0.0475 0.0125 0.0002 0.0219 -0.0087 0.0006 -0.0052 -0.0354 -0.0843 0.0217 -0.0146 -0.1033 0.0913 0.1767 0.0252 0.0022 0.0069 -0.0125 -0.4459 0.3283 0.0451 -0.0990 -0.2324 0.0941 113. (0.00057) RY*( 5) C 4 s( 2.17%)p19.30( 41.82%)d25.85( 56.01%) -0.0000 0.0022 0.1380 -0.0478 -0.0182 -0.0001 0.0105 -0.0047 0.0002 -0.0031 0.0056 0.5086 0.2765 -0.0008 -0.0676 -0.2679 -0.0812 0.0052 0.0006 0.0102 -0.0082 0.0942 -0.2570 -0.1431 0.2844 -0.3204 0.5301 114. (0.00036) RY*( 6) C 4 s( 0.39%)p 2.39( 0.93%)d99.99( 98.69%) 0.0000 -0.0021 0.0603 0.0128 -0.0087 -0.0086 0.0189 -0.0788 0.0128 0.0007 0.0071 -0.0230 -0.0085 -0.0013 0.0043 -0.0007 0.0424 -0.6185 -0.5838 0.3995 0.3099 0.0348 -0.0247 -0.0657 0.0314 0.0178 -0.0211 115. (0.00023) RY*( 7) C 4 s( 52.15%)p 0.19( 9.89%)d 0.73( 37.96%) -0.0000 -0.0032 0.4502 0.5640 -0.0272 0.0003 0.0076 -0.0329 0.0052 -0.0046 0.0856 0.0309 0.0369 -0.0134 0.1228 -0.0089 0.2697 0.0580 0.0553 -0.0089 -0.0445 0.3388 -0.3960 -0.1345 -0.0503 0.1563 -0.2334 116. (0.00011) RY*( 8) C 4 s( 15.88%)p 0.29( 4.60%)d 5.01( 79.52%) 0.0000 -0.0225 -0.1955 0.3465 -0.0015 0.0004 0.0142 0.0369 -0.0001 0.0141 -0.0575 -0.0875 -0.0632 0.0268 -0.0606 -0.1252 -0.0963 0.0176 0.0115 0.0028 -0.0123 -0.5643 -0.0633 -0.6599 0.1702 -0.0017 -0.0871 117. (0.00006) RY*( 9) C 4 s( 17.02%)p 3.02( 51.43%)d 1.85( 31.55%) 118. (0.00006) RY*(10) C 4 s( 22.32%)p 2.90( 64.78%)d 0.58( 12.90%) 119. (0.00004) RY*(11) C 4 s( 4.37%)p 6.97( 30.44%)d14.93( 65.20%) 120. (0.00002) RY*(12) C 4 s( 5.53%)p 8.69( 48.06%)d 8.39( 46.41%) 121. (0.00000) RY*(13) C 4 s( 1.87%)p28.53( 53.27%)d24.03( 44.87%) 122. (0.00001) RY*(14) C 4 s( 1.53%)p 6.34( 9.72%)d57.91( 88.75%) 123. (0.00000) RY*(15) C 4 s( 0.08%)p99.99( 14.59%)d99.99( 85.33%) 124. (0.00000) RY*(16) C 4 s( 0.03%)p67.43( 2.15%)d99.99( 97.81%) 125. (0.00000) RY*(17) C 4 s( 0.03%)p99.99( 99.62%)d13.23( 0.36%) 126. (0.00001) RY*(18) C 4 s( 0.72%)p99.99( 96.43%)d 3.98( 2.85%) 127. (0.00000) RY*(19) C 4 s( 96.82%)p 0.02( 2.42%)d 0.01( 0.76%) 128. (0.00000) RY*(20) C 4 s( 5.35%)p 1.03( 5.52%)d16.67( 89.13%) 129. (0.00001) RY*(21) C 4 s( 9.44%)p 0.95( 8.94%)d 8.64( 81.61%) 130. (0.00000) RY*(22) C 4 s( 7.90%)p10.29( 81.24%)d 1.38( 10.86%) 131. (0.00636) RY*( 1) C 5 s( 1.40%)p63.97( 89.87%)d 6.21( 8.72%) 0.0000 -0.0204 0.1150 -0.0043 0.0197 0.0001 0.0021 -0.0014 -0.0003 0.0299 -0.9440 0.0728 -0.0384 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0001 0.0001 0.0000 -0.0000 0.0236 0.1176 -0.0652 0.2618 132. (0.00219) RY*( 2) C 5 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0496 0.9605 -0.1073 -0.2429 0.0001 -0.0000 0.0015 0.0005 -0.0520 0.0424 0.0000 -0.0000 -0.0000 0.0000 133. (0.00091) RY*( 3) C 5 s( 1.70%)p45.36( 77.18%)d12.41( 21.12%) -0.0000 -0.0002 0.1278 -0.0217 0.0142 0.0133 -0.8526 -0.1789 -0.1109 -0.0015 -0.0114 0.0018 0.0146 0.0001 0.0003 0.0043 -0.0010 -0.4052 0.1699 -0.0425 -0.0364 -0.0012 0.0026 0.0278 -0.0238 0.1019 -0.0576 134. (0.00072) RY*( 4) C 5 s( 42.26%)p 0.11( 4.77%)d 1.25( 52.97%) -0.0000 0.0084 0.6459 -0.0698 0.0227 -0.0022 0.1452 0.0348 0.0199 -0.0104 -0.0727 -0.0693 0.1213 -0.0001 0.0003 -0.0086 0.0031 0.0748 -0.0318 0.0095 0.0082 0.0036 -0.0074 0.3679 -0.2812 0.4667 -0.3010 135. (0.00071) RY*( 5) C 5 s( 0.01%)p 1.00( 53.93%)d 0.85( 46.07%) -0.0000 0.0001 0.0073 -0.0007 0.0002 -0.0004 0.0072 0.0016 0.0009 -0.0001 -0.0008 -0.0009 0.0014 0.0045 -0.0316 0.6871 -0.2572 0.0035 -0.0015 -0.0134 -0.0151 -0.3012 0.6078 0.0045 -0.0034 0.0052 -0.0034 136. (0.00035) RY*( 6) C 5 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 -0.0001 -0.0003 -0.0001 0.0006 0.0082 -0.0494 -0.0106 -0.0064 0.0000 0.0005 0.0012 -0.0006 -0.0004 -0.0066 -0.0007 -0.0132 -0.0235 0.0098 0.7584 0.6485 -0.0134 0.0218 -0.0037 0.0026 0.0003 0.0005 137. (0.00019) RY*( 7) C 5 s( 66.30%)p 0.10( 6.48%)d 0.41( 27.21%) -0.0000 -0.0021 0.4732 0.6619 -0.0321 -0.0003 0.0105 0.0128 -0.0034 -0.0110 0.1829 0.0141 0.1754 0.0000 0.0000 0.0000 0.0000 0.0036 -0.0013 -0.0006 -0.0005 0.0000 -0.0000 -0.2169 0.2744 0.0116 0.3869 138. (0.00013) RY*( 8) C 5 s( 35.07%)p 0.13( 4.43%)d 1.73( 60.51%) -0.0000 0.0190 0.4455 -0.3833 -0.0703 0.0006 -0.0089 -0.0296 0.0065 -0.0333 0.1223 -0.0066 0.1648 -0.0000 -0.0000 -0.0000 -0.0000 -0.0030 0.0007 0.0001 0.0001 -0.0000 0.0000 0.0954 -0.1173 -0.7514 0.1325 139. (0.00007) RY*( 9) C 5 s( 0.00%)p 1.00( 77.72%)d 0.29( 22.28%) 140. (0.00006) RY*(10) C 5 s( 13.03%)p 5.23( 68.17%)d 1.44( 18.81%) 141. (0.00003) RY*(11) C 5 s( 21.22%)p 1.40( 29.68%)d 2.31( 49.10%) 142. (0.00002) RY*(12) C 5 s( 0.00%)p 1.00( 23.66%)d 3.23( 76.34%) 143. (0.00000) RY*(13) C 5 s( 0.09%)p99.99( 18.05%)d99.99( 81.86%) 144. (0.00000) RY*(14) C 5 s( 0.02%)p99.99( 2.52%)d99.99( 97.46%) 145. (0.00000) RY*(15) C 5 s( 10.31%)p 7.41( 76.35%)d 1.29( 13.34%) 146. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 147. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 45.00%)d 1.22( 55.00%) 148. (0.00000) RY*(18) C 5 s( 0.01%)p99.99( 99.72%)d17.37( 0.26%) 149. (0.00000) RY*(19) C 5 s( 82.54%)p 0.19( 15.79%)d 0.02( 1.67%) 150. (0.00000) RY*(20) C 5 s( 8.05%)p 0.32( 2.58%)d11.09( 89.36%) 151. (0.00000) RY*(21) C 5 s( 0.33%)p99.99( 99.30%)d 1.14( 0.37%) 152. (0.00000) RY*(22) C 5 s( 17.78%)p 0.28( 4.96%)d 4.35( 77.26%) 153. (0.00658) RY*( 1) C 6 s( 0.30%)p99.99( 89.88%)d32.84( 9.82%) -0.0000 0.0225 -0.0333 0.0370 -0.0030 0.0001 -0.0058 -0.0030 -0.0017 -0.0187 0.4417 0.0514 0.0358 0.0268 -0.8342 -0.0466 -0.0240 0.0022 -0.0029 0.0005 0.0001 0.0773 -0.2512 -0.0625 0.0901 -0.0238 0.1287 154. (0.00224) RY*( 2) C 6 s( 0.26%)p99.99( 99.48%)d 0.96( 0.25%) -0.0000 -0.0009 0.0504 0.0087 -0.0047 0.0005 -0.0205 0.0009 -0.0029 -0.0432 -0.8467 -0.0913 0.2048 -0.0236 -0.4568 -0.0541 0.1147 -0.0030 -0.0037 0.0014 -0.0018 -0.0266 0.0330 -0.0015 -0.0018 -0.0244 0.0106 155. (0.00084) RY*( 3) C 6 s( 0.22%)p99.99( 78.55%)d95.42( 21.23%) -0.0000 -0.0003 0.0471 0.0020 -0.0019 0.0120 -0.8581 0.1878 -0.1142 0.0005 0.0137 0.0056 0.0014 0.0012 0.0160 0.0002 -0.0173 -0.1650 0.1239 0.3925 -0.1223 0.0083 -0.0032 -0.0213 0.0106 -0.0073 0.0003 156. (0.00072) RY*( 4) C 6 s( 55.73%)p 0.11( 6.06%)d 0.69( 38.21%) -0.0000 0.0100 0.7448 -0.0476 0.0125 -0.0005 0.0340 -0.0117 0.0023 -0.0052 -0.0355 -0.0847 0.0216 0.0146 0.1031 -0.0914 -0.1767 0.0245 -0.0023 -0.0143 0.0127 0.4457 -0.3283 0.0452 -0.0991 -0.2322 0.0940 157. (0.00057) RY*( 5) C 6 s( 2.18%)p19.21( 41.81%)d25.74( 56.02%) -0.0000 0.0022 0.1384 -0.0478 -0.0182 -0.0002 0.0108 -0.0051 0.0003 -0.0031 0.0056 0.5085 0.2765 0.0008 0.0677 0.2678 0.0810 0.0025 -0.0020 -0.0121 0.0069 -0.0942 0.2570 -0.1433 0.2845 -0.3204 0.5300 158. (0.00036) RY*( 6) C 6 s( 0.44%)p 2.92( 1.28%)d99.99( 98.28%) 0.0000 -0.0023 0.0635 0.0160 -0.0093 0.0075 -0.0821 -0.0563 -0.0001 0.0008 0.0086 -0.0235 -0.0098 0.0013 -0.0046 -0.0004 -0.0458 -0.6423 -0.5724 -0.3564 -0.3257 -0.0381 0.0276 -0.0713 0.0332 0.0212 -0.0263 159. (0.00023) RY*( 7) C 6 s( 52.11%)p 0.19( 9.89%)d 0.73( 38.00%) -0.0000 -0.0032 0.4498 0.5640 -0.0271 -0.0008 0.0129 -0.0337 0.0057 -0.0046 0.0855 0.0310 0.0371 0.0134 -0.1228 0.0089 -0.2693 0.0630 0.0581 0.0090 0.0472 -0.3385 0.3959 -0.1336 -0.0507 0.1560 -0.2330 160. (0.00011) RY*( 8) C 6 s( 15.90%)p 0.29( 4.60%)d 5.00( 79.50%) 0.0000 -0.0225 -0.1956 0.3467 -0.0015 0.0003 0.0147 0.0369 -0.0001 0.0141 -0.0574 -0.0875 -0.0631 -0.0268 0.0606 0.1252 0.0964 0.0188 0.0124 -0.0024 0.0129 0.5644 0.0633 -0.6598 0.1700 -0.0017 -0.0871 161. (0.00006) RY*( 9) C 6 s( 16.83%)p 3.08( 51.76%)d 1.87( 31.42%) 162. (0.00006) RY*(10) C 6 s( 22.48%)p 2.87( 64.51%)d 0.58( 13.01%) 163. (0.00004) RY*(11) C 6 s( 4.37%)p 6.96( 30.41%)d14.92( 65.22%) 164. (0.00002) RY*(12) C 6 s( 5.56%)p 8.64( 48.03%)d 8.35( 46.42%) 165. (0.00000) RY*(13) C 6 s( 1.89%)p28.22( 53.34%)d23.69( 44.77%) 166. (0.00001) RY*(14) C 6 s( 1.50%)p 6.24( 9.35%)d59.48( 89.15%) 167. (0.00000) RY*(15) C 6 s( 0.08%)p99.99( 14.95%)d99.99( 84.97%) 168. (0.00000) RY*(16) C 6 s( 0.03%)p69.77( 2.15%)d99.99( 97.82%) 169. (0.00000) RY*(17) C 6 s( 0.03%)p99.99( 99.60%)d14.14( 0.37%) 170. (0.00001) RY*(18) C 6 s( 0.72%)p99.99( 96.47%)d 3.90( 2.81%) 171. (0.00000) RY*(19) C 6 s( 96.77%)p 0.03( 2.50%)d 0.01( 0.73%) 172. (0.00000) RY*(20) C 6 s( 5.08%)p 1.20( 6.09%)d17.50( 88.83%) 173. (0.00001) RY*(21) C 6 s( 9.38%)p 0.96( 9.01%)d 8.70( 81.60%) 174. (0.00000) RY*(22) C 6 s( 8.26%)p 9.74( 80.48%)d 1.36( 11.26%) 175. (0.00624) RY*( 1) C 7 s( 0.19%)p99.99( 91.25%)d44.15( 8.56%) 0.0000 -0.0176 -0.0284 0.0286 0.0018 0.0000 -0.0014 0.0000 0.0027 -0.0117 0.6475 0.0160 -0.0089 -0.0273 0.6952 -0.0891 0.0284 0.0029 -0.0011 -0.0118 0.0066 0.0754 -0.2554 0.0298 -0.0700 -0.0169 -0.0914 176. (0.00255) RY*( 2) C 7 s( 2.96%)p32.18( 95.39%)d 0.55( 1.64%) -0.0000 -0.0147 0.1678 -0.0002 0.0355 -0.0021 0.0596 0.0165 0.0055 -0.0285 -0.7146 0.1089 0.1408 0.0177 0.6332 -0.0689 -0.0322 0.0032 -0.0086 -0.0075 0.0045 0.0102 -0.0858 0.0749 -0.0008 0.0472 0.0310 177. (0.00114) RY*( 3) C 7 s( 4.92%)p13.18( 64.86%)d 6.14( 30.22%) -0.0000 0.0004 0.2169 0.0439 0.0151 0.0074 -0.7534 -0.2232 -0.0586 -0.0026 0.0216 -0.1180 0.0037 0.0023 0.1143 -0.0162 -0.0044 0.1355 -0.1644 0.2651 -0.0314 -0.2856 0.2136 -0.0830 0.0202 -0.2008 0.1034 178. (0.00107) RY*( 4) C 7 s( 40.75%)p 0.55( 22.56%)d 0.90( 36.69%) 0.0000 0.0068 0.6311 0.0904 0.0303 -0.0027 0.4159 0.0769 0.0297 0.0140 0.1531 -0.1040 -0.0467 0.0031 0.0483 0.0639 -0.0523 -0.0208 0.0731 -0.1823 0.0265 -0.4559 0.2803 -0.0084 -0.0347 -0.1703 0.1025 179. (0.00060) RY*( 5) C 7 s( 12.37%)p 4.34( 53.67%)d 2.75( 33.96%) 0.0000 0.0061 0.3499 -0.0204 -0.0290 -0.0012 -0.0575 0.0329 -0.0159 0.0179 0.0281 0.5926 -0.3561 0.0037 -0.1308 -0.1591 0.1026 -0.1246 0.0048 0.1231 -0.0252 0.1825 -0.3220 -0.0446 0.1561 -0.1766 0.3373 180. (0.00038) RY*( 6) C 7 s( 0.23%)p11.18( 2.61%)d99.99( 97.16%) -0.0000 0.0019 0.0372 0.0305 0.0037 0.0080 -0.0915 -0.0011 -0.1027 0.0013 -0.0158 0.0419 -0.0483 0.0017 -0.0221 0.0221 0.0422 0.7236 0.4995 -0.2803 -0.3289 0.0607 -0.0787 0.0185 -0.0074 -0.0209 0.0336 181. (0.00031) RY*( 7) C 7 s( 17.52%)p 1.39( 24.35%)d 3.32( 58.13%) 0.0000 0.0035 0.4115 -0.0763 -0.0021 -0.0021 -0.1812 0.1423 -0.0148 0.0241 0.0811 0.1817 0.0469 0.0011 -0.0985 0.2819 -0.2422 0.0615 -0.0640 0.1223 0.0085 0.0295 -0.1006 0.2319 -0.1075 0.6191 -0.3143 182. (0.00019) RY*( 8) C 7 s( 17.58%)p 3.19( 56.02%)d 1.50( 26.40%) -0.0000 0.0014 0.3440 0.2339 0.0523 0.0003 0.0228 -0.0717 0.0356 0.0020 -0.0817 -0.5702 -0.1632 0.0116 -0.1006 -0.1091 0.4155 0.0711 -0.1708 0.0384 0.0467 0.3529 -0.2724 0.1177 -0.0891 0.0210 -0.0715 183. (0.00017) RY*( 9) C 7 s( 42.39%)p 0.29( 12.45%)d 1.07( 45.16%) 0.0000 -0.0193 -0.0695 0.6394 -0.0992 0.0009 0.0140 -0.0494 0.0245 0.0009 -0.0290 0.0843 0.0390 -0.0183 -0.0727 -0.3032 -0.1192 0.0808 -0.0907 -0.0830 0.0757 -0.3008 -0.2438 -0.4078 0.1056 0.3020 -0.0758 184. (0.00009) RY*(10) C 7 s( 18.75%)p 1.74( 32.69%)d 2.59( 48.56%) 185. (0.00005) RY*(11) C 7 s( 21.89%)p 2.39( 52.22%)d 1.18( 25.89%) 186. (0.00002) RY*(12) C 7 s( 7.28%)p11.88( 86.45%)d 0.86( 6.27%) 187. (0.00003) RY*(13) C 7 s( 0.18%)p99.99( 22.31%)d99.99( 77.51%) 188. (0.00003) RY*(14) C 7 s( 4.02%)p 2.67( 10.72%)d21.20( 85.25%) 189. (0.00001) RY*(15) C 7 s( 0.76%)p99.99( 85.76%)d17.76( 13.48%) 190. (0.00000) RY*(16) C 7 s( 0.09%)p14.66( 1.36%)d99.99( 98.55%) 191. (0.00001) RY*(17) C 7 s( 11.06%)p 1.63( 18.01%)d 6.41( 70.93%) 192. (0.00000) RY*(18) C 7 s( 0.02%)p99.99( 91.53%)d99.99( 8.45%) 193. (0.00000) RY*(19) C 7 s( 2.91%)p16.03( 46.70%)d17.29( 50.39%) 194. (0.00000) RY*(20) C 7 s( 2.09%)p 3.79( 7.91%)d43.08( 90.00%) 195. (0.00000) RY*(21) C 7 s( 91.18%)p 0.09( 8.64%)d 0.00( 0.18%) 196. (0.00000) RY*(22) C 7 s( 0.97%)p13.07( 12.70%)d88.88( 86.33%) 197. (0.00077) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) -0.0008 0.9989 0.0036 -0.0349 -0.0167 -0.0246 198. (0.00018) RY*( 2) H 8 s( 6.12%)p15.33( 93.88%) 0.0026 -0.0382 0.2445 -0.9601 -0.0518 -0.1197 199. (0.00015) RY*( 3) H 8 s( 76.43%)p 0.31( 23.57%) 0.0076 -0.0052 0.8742 0.2770 -0.1664 -0.3624 200. (0.00005) RY*( 4) H 8 s( 3.65%)p26.36( 96.35%) 201. (0.00005) RY*( 5) H 8 s( 14.05%)p 6.12( 85.95%) 202. (0.00055) RY*( 1) H 9 s( 98.92%)p 0.01( 1.08%) -0.0027 0.9946 -0.0075 0.0045 -0.0754 0.0713 203. (0.00019) RY*( 2) H 9 s( 0.27%)p99.99( 99.73%) 0.0002 0.0056 0.0515 -0.9986 0.0008 -0.0083 204. (0.00017) RY*( 3) H 9 s( 91.16%)p 0.10( 8.84%) 0.0049 0.0343 0.9542 0.0517 0.0994 -0.2754 205. (0.00005) RY*( 4) H 9 s( 1.48%)p66.46( 98.52%) 206. (0.00004) RY*( 5) H 9 s( 8.21%)p11.18( 91.79%) 207. (0.00041) RY*( 1) H 10 s( 97.09%)p 0.03( 2.91%) 0.0038 0.9851 0.0204 -0.0032 0.1704 -0.0000 208. (0.00019) RY*( 2) H 10 s( 0.17%)p99.99( 99.83%) 0.0001 -0.0048 0.0407 -0.9992 0.0040 -0.0000 209. (0.00016) RY*( 3) H 10 s( 94.27%)p 0.06( 5.73%) 0.0039 -0.0608 0.9690 0.0407 0.2359 -0.0000 210. (0.00005) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 211. (0.00003) RY*( 5) H 10 s( 8.51%)p10.75( 91.49%) 212. (0.00055) RY*( 1) H 11 s( 98.92%)p 0.01( 1.08%) -0.0027 0.9946 -0.0075 0.0045 -0.0754 -0.0713 213. (0.00019) RY*( 2) H 11 s( 0.27%)p99.99( 99.73%) 0.0002 0.0056 0.0515 -0.9986 0.0008 0.0083 214. (0.00017) RY*( 3) H 11 s( 91.16%)p 0.10( 8.84%) 0.0049 0.0343 0.9542 0.0517 0.0994 0.2754 215. (0.00005) RY*( 4) H 11 s( 1.48%)p66.46( 98.52%) 216. (0.00004) RY*( 5) H 11 s( 8.21%)p11.18( 91.79%) 217. (0.00077) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) -0.0008 0.9989 0.0036 -0.0349 -0.0167 0.0246 218. (0.00018) RY*( 2) H 12 s( 6.12%)p15.33( 93.88%) 0.0026 -0.0382 0.2445 -0.9601 -0.0518 0.1197 219. (0.00015) RY*( 3) H 12 s( 76.43%)p 0.31( 23.57%) 0.0076 -0.0052 0.8742 0.2770 -0.1664 0.3624 220. (0.00005) RY*( 4) H 12 s( 3.65%)p26.36( 96.35%) 221. (0.00005) RY*( 5) H 12 s( 14.05%)p 6.12( 85.95%) 222. (0.00141) RY*( 1)Br 13 s( 23.95%)p 1.21( 28.88%)d 1.97( 47.18%) 0.0000 0.0000 0.0000 -0.0090 0.4877 -0.0292 -0.0264 0.0002 0.0001 -0.0000 -0.0000 0.0451 0.4074 0.0378 -0.0135 -0.0105 -0.0002 0.0000 0.0000 -0.0208 -0.3399 -0.0515 -0.0187 0.0046 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.5271 -0.0788 -0.0042 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.1530 0.0687 0.0253 0.0000 -0.3985 0.0114 0.0051 223. (0.00135) RY*( 2)Br 13 s( 0.00%)p 1.00( 26.05%)d 2.84( 73.95%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0021 0.4176 -0.2929 0.0155 0.0065 -0.0006 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8399 0.0472 -0.0206 0.0000 -0.1437 -0.1036 -0.0017 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 224. (0.00114) RY*( 3)Br 13 s( 21.81%)p 1.26( 27.51%)d 2.32( 50.68%) 0.0000 0.0000 0.0000 -0.0047 0.4657 -0.0018 0.0358 0.0006 -0.0000 -0.0000 -0.0000 0.0186 0.2354 -0.3443 0.0091 0.0054 0.0005 0.0000 0.0000 -0.0055 0.2962 -0.1134 0.0056 0.0019 -0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.2816 0.0159 0.0017 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6360 0.1075 -0.0145 0.0000 -0.0650 -0.0820 0.0022 225. (0.00011) RY*( 4)Br 13 s( 30.22%)p 1.79( 54.02%)d 0.52( 15.76%) -0.0000 -0.0000 -0.0000 0.0051 0.5331 0.1338 0.0070 -0.0033 -0.0004 0.0000 0.0000 -0.0341 -0.4052 -0.1478 -0.0041 -0.0050 0.0004 -0.0000 -0.0000 0.0128 0.1808 0.5572 0.0884 0.0412 -0.0005 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0947 -0.1659 -0.0112 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.3452 0.0312 -0.0089 -0.0000 0.0247 0.0025 0.0122 226. (0.00009) RY*( 5)Br 13 s( 0.00%)p 1.00( 36.23%)d 1.76( 63.77%) 227. (0.00005) RY*( 6)Br 13 s( 2.17%)p32.18( 69.74%)d12.96( 28.09%) 228. (0.00003) RY*( 7)Br 13 s( 0.00%)p 1.00( 56.34%)d 0.78( 43.66%) 229. (0.00002) RY*( 8)Br 13 s( 8.92%)p 9.12( 81.40%)d 1.08( 9.67%) 230. (0.00002) RY*( 9)Br 13 s( 0.00%)p 1.00( 68.00%)d 0.47( 32.00%) 231. (0.00001) RY*(10)Br 13 s( 2.50%)p22.40( 55.94%)d16.65( 41.56%) 232. (0.00000) RY*(11)Br 13 s( 99.81%)p 0.00( 0.17%)d 0.00( 0.02%) 233. (0.00000) RY*(12)Br 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 234. (0.00000) RY*(13)Br 13 s( 1.01%)p97.72( 98.80%)d 0.18( 0.19%) 235. (0.00000) RY*(14)Br 13 s( 0.15%)p99.99( 99.78%)d 0.55( 0.08%) 236. (0.00000) RY*(15)Br 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 237. (0.00000) RY*(16)Br 13 s( 97.76%)p 0.02( 1.94%)d 0.00( 0.31%) 238. (0.00000) RY*(17)Br 13 s( 96.24%)p 0.04( 3.44%)d 0.00( 0.33%) 239. (0.00000) RY*(18)Br 13 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 240. (0.00000) RY*(19)Br 13 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 241. (0.00000) RY*(20)Br 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 242. (0.00000) RY*(21)Br 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 243. (0.00000) RY*(22)Br 13 s( 1.04%)p 6.90( 7.21%)d87.82( 91.75%) 244. (0.00000) RY*(23)Br 13 s( 0.05%)p 2.79( 0.15%)d99.99( 99.80%) 245. (0.00000) RY*(24)Br 13 s( 2.58%)p37.13( 95.92%)d 0.58( 1.50%) 246. (0.00000) RY*(25)Br 13 s( 0.00%)p 1.00( 11.63%)d 7.60( 88.37%) 247. (0.00000) RY*(26)Br 13 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 248. (0.00000) RY*(27)Br 13 s( 0.27%)p99.99( 99.25%)d 1.80( 0.48%) 249. (0.00000) RY*(28)Br 13 s( 0.00%)p 1.00( 2.81%)d34.60( 97.19%) 250. (0.00000) RY*(29)Br 13 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 251. (0.00001) RY*(30)Br 13 s( 1.90%)p35.29( 66.89%)d16.47( 31.21%) 252. (0.00000) RY*(31)Br 13 s( 0.81%)p 1.49( 1.20%)d99.99( 97.99%) 253. (0.00000) RY*(32)Br 13 s( 0.05%)p 7.36( 0.39%)d99.99( 99.56%) 254. (0.00001) RY*(33)Br 13 s( 8.55%)p 0.70( 5.96%)d10.00( 85.49%) 255. (0.00000) RY*(34)Br 13 s( 0.19%)p 7.48( 1.41%)d99.99( 98.40%) 256. (0.00000) RY*(35)Br 13 s( 0.02%)p18.35( 0.45%)d99.99( 99.52%) 257. (0.00122) RY*( 1) H 14 s( 92.54%)p 0.08( 7.46%) -0.0053 0.9619 -0.0057 0.2693 0.0358 -0.0293 258. (0.00018) RY*( 2) H 14 s( 68.50%)p 0.46( 31.50%) 0.0038 0.0893 0.8228 -0.3161 0.3555 0.2978 259. (0.00012) RY*( 3) H 14 s( 22.07%)p 3.53( 77.93%) 0.0032 -0.1569 0.4427 0.6636 -0.5515 0.1866 260. (0.00008) RY*( 4) H 14 s( 7.30%)p12.70( 92.70%) 261. (0.00004) RY*( 5) H 14 s( 9.64%)p 9.38( 90.36%) 262. (0.00122) RY*( 1) H 15 s( 92.54%)p 0.08( 7.46%) -0.0053 0.9619 -0.0057 0.2693 0.0358 0.0293 263. (0.00018) RY*( 2) H 15 s( 68.50%)p 0.46( 31.50%) 0.0038 0.0893 0.8228 -0.3161 0.3555 -0.2978 264. (0.00012) RY*( 3) H 15 s( 22.07%)p 3.53( 77.93%) 0.0032 -0.1569 0.4427 0.6636 -0.5515 -0.1866 265. (0.00008) RY*( 4) H 15 s( 7.30%)p12.70( 92.70%) 266. (0.00004) RY*( 5) H 15 s( 9.64%)p 9.38( 90.36%) 267. (0.02379) BD*( 1) C 1 - C 2 ( 50.59%) 0.7113* C 1 s( 34.19%)p 1.92( 65.66%)d 0.00( 0.16%) 0.0002 0.5845 -0.0038 0.0153 0.0005 0.0559 0.0093 0.0003 0.0011 0.8082 -0.0108 -0.0099 0.0056 -0.0000 0.0000 0.0000 -0.0000 0.0072 -0.0014 0.0000 0.0000 -0.0000 -0.0000 -0.0317 -0.0055 -0.0219 -0.0001 ( 49.41%) -0.7029* C 2 s( 31.09%)p 2.21( 68.85%)d 0.00( 0.05%) -0.0000 0.5576 -0.0031 -0.0007 -0.0010 0.0058 0.0037 0.0015 -0.0002 -0.8297 0.0026 -0.0085 0.0032 -0.0000 -0.0000 0.0000 0.0000 0.0016 -0.0008 0.0000 0.0000 0.0000 -0.0000 -0.0172 -0.0104 0.0020 -0.0110 268. (0.06060) BD*( 1) C 1 -Br 13 ( 55.17%) 0.7428* C 1 s( 14.40%)p 5.92( 85.23%)d 0.03( 0.37%) 0.0001 0.3783 -0.0286 -0.0102 -0.0003 0.8605 0.0188 -0.0237 -0.0048 -0.3322 0.0208 0.0133 0.0027 -0.0000 -0.0000 -0.0000 0.0000 -0.0312 0.0052 -0.0000 -0.0000 0.0000 0.0000 0.0350 -0.0049 -0.0364 0.0095 ( 44.83%) -0.6695*Br 13 s( 10.19%)p 8.77( 89.41%)d 0.04( 0.40%) 0.0000 0.0000 0.0002 0.3189 0.0030 -0.0161 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.8725 0.0377 0.0033 -0.0006 -0.0001 0.0000 0.0000 0.0001 0.3621 -0.0136 0.0005 0.0013 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0394 0.0008 -0.0005 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 0.0374 -0.0003 0.0006 0.0000 -0.0321 0.0015 -0.0004 269. (0.01257) BD*( 1) C 1 - H 14 ( 38.45%) 0.6201* C 1 s( 25.72%)p 2.88( 74.17%)d 0.00( 0.11%) 0.0001 -0.5070 -0.0109 0.0035 0.0001 0.3541 -0.0072 0.0052 0.0008 0.3416 -0.0124 0.0069 -0.0017 -0.7065 -0.0101 -0.0099 -0.0018 -0.0031 -0.0051 0.0192 0.0053 0.0137 0.0058 0.0006 -0.0014 -0.0201 -0.0048 ( 61.55%) -0.7846* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0031 -0.0000 -0.0062 -0.0070 0.0157 270. (0.01257) BD*( 1) C 1 - H 15 ( 38.45%) 0.6201* C 1 s( 25.72%)p 2.88( 74.17%)d 0.00( 0.11%) 0.0001 -0.5070 -0.0109 0.0035 0.0001 0.3541 -0.0072 0.0052 0.0008 0.3416 -0.0124 0.0069 -0.0017 0.7065 0.0101 0.0099 0.0018 -0.0031 -0.0051 -0.0192 -0.0053 -0.0137 -0.0058 0.0006 -0.0014 -0.0201 -0.0048 ( 61.55%) -0.7846* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0031 -0.0000 -0.0062 -0.0070 -0.0157 271. (0.02532) BD*( 1) C 2 - C 3 ( 48.92%) 0.6995* C 2 s( 34.40%)p 1.91( 65.53%)d 0.00( 0.07%) 0.0000 -0.5865 -0.0006 -0.0003 -0.0004 -0.0050 -0.0001 0.0002 -0.0002 -0.3943 -0.0120 -0.0037 0.0004 -0.7067 0.0112 -0.0062 -0.0006 0.0002 -0.0003 -0.0010 0.0002 -0.0108 -0.0138 0.0126 -0.0004 -0.0107 -0.0098 ( 51.08%) -0.7147* C 3 s( 35.61%)p 1.80( 64.28%)d 0.00( 0.11%) -0.0001 -0.5968 0.0044 -0.0018 -0.0011 -0.0089 -0.0011 -0.0005 -0.0002 0.4253 -0.0286 -0.0047 -0.0020 0.6788 0.0053 -0.0131 0.0024 0.0003 -0.0001 0.0003 0.0000 -0.0125 -0.0102 0.0153 -0.0044 -0.0240 -0.0012 272. (0.02537) BD*( 1) C 2 - C 7 ( 48.92%) 0.6995* C 2 s( 34.38%)p 1.91( 65.55%)d 0.00( 0.07%) 0.0000 -0.5864 -0.0006 -0.0003 -0.0004 -0.0138 -0.0002 0.0004 -0.0002 -0.3943 -0.0119 -0.0038 0.0004 0.7068 -0.0112 0.0062 0.0006 0.0001 -0.0003 0.0010 -0.0003 0.0108 0.0138 0.0126 -0.0005 -0.0107 -0.0098 ( 51.08%) -0.7147* C 7 s( 35.61%)p 1.81( 64.28%)d 0.00( 0.11%) -0.0001 -0.5967 0.0044 -0.0018 -0.0011 -0.0153 -0.0012 -0.0007 -0.0003 0.4253 -0.0286 -0.0047 -0.0020 -0.6787 -0.0053 0.0131 -0.0024 0.0003 -0.0001 -0.0004 -0.0000 0.0125 0.0102 0.0153 -0.0044 -0.0240 -0.0012 273. (0.36657) BD*( 2) C 2 - C 7 ( 48.38%) 0.6956* C 2 s( 0.02%)p99.99( 99.96%)d 1.06( 0.02%) -0.0004 0.0143 -0.0003 -0.0007 -0.0002 -0.9995 -0.0132 0.0163 -0.0048 0.0025 0.0058 -0.0029 0.0000 -0.0062 -0.0002 0.0001 0.0000 -0.0104 -0.0059 0.0037 0.0070 0.0000 -0.0001 0.0026 -0.0004 0.0013 -0.0003 ( 51.62%) -0.7185* C 7 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0090 0.0004 0.0006 0.0000 -0.9995 -0.0112 -0.0169 -0.0044 -0.0051 0.0013 -0.0001 -0.0003 0.0114 -0.0010 0.0007 -0.0001 -0.0011 0.0015 -0.0173 -0.0049 0.0005 -0.0005 0.0004 -0.0004 0.0000 0.0003 274. (0.01481) BD*( 1) C 3 - C 4 ( 49.71%) 0.7050* C 3 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0000 -0.5982 0.0182 -0.0004 -0.0003 0.0003 0.0003 0.0004 0.0000 -0.7988 0.0174 0.0101 -0.0002 -0.0256 0.0409 -0.0055 0.0012 -0.0001 0.0001 0.0001 -0.0001 0.0059 -0.0015 0.0299 0.0019 0.0027 0.0108 ( 50.29%) -0.7092* C 4 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.11%) -0.0001 -0.5971 0.0123 0.0007 -0.0002 -0.0000 -0.0003 0.0000 -0.0001 0.7996 -0.0186 0.0121 0.0014 -0.0250 0.0420 0.0048 0.0017 0.0000 -0.0001 0.0000 -0.0000 -0.0053 0.0016 0.0312 0.0011 0.0027 0.0112 275. (0.31465) BD*( 2) C 3 - C 4 ( 50.37%) 0.7097* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0039 0.0001 -0.0001 0.0001 0.9995 0.0153 0.0183 0.0032 0.0030 -0.0007 -0.0001 0.0004 0.0079 -0.0009 -0.0001 -0.0000 0.0113 0.0073 -0.0110 -0.0001 0.0005 -0.0002 0.0001 -0.0002 0.0003 -0.0004 ( 49.63%) -0.7045* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0009 -0.0001 -0.0002 -0.0001 0.9995 0.0186 -0.0164 0.0024 0.0009 0.0000 -0.0001 0.0001 0.0048 0.0003 -0.0000 0.0002 -0.0131 -0.0057 -0.0110 -0.0003 0.0002 -0.0001 -0.0004 0.0003 0.0001 -0.0001 276. (0.01381) BD*( 1) C 3 - H 12 ( 39.12%) 0.6254* C 3 s( 28.44%)p 2.51( 71.52%)d 0.00( 0.04%) 0.0004 -0.5330 -0.0184 0.0020 0.0012 0.0025 -0.0001 -0.0001 0.0002 0.4223 0.0133 -0.0008 -0.0021 -0.7325 -0.0059 -0.0011 0.0022 0.0001 -0.0001 0.0005 -0.0002 0.0126 0.0096 0.0054 -0.0005 -0.0104 -0.0065 ( 60.88%) -0.7803* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0008 -0.0000 -0.0103 0.0181 277. (0.01614) BD*( 1) C 4 - C 5 ( 49.92%) 0.7065* C 4 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.11%) -0.0000 -0.5970 0.0130 -0.0005 0.0002 -0.0023 -0.0001 -0.0000 -0.0000 -0.4244 0.0456 -0.0013 0.0012 0.6782 0.0035 0.0124 0.0012 -0.0000 -0.0000 0.0001 0.0000 0.0126 0.0096 0.0150 -0.0056 -0.0245 -0.0007 ( 50.08%) -0.7077* C 5 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) -0.0000 -0.5966 0.0119 0.0001 -0.0003 -0.0001 -0.0000 -0.0000 0.0000 0.3775 0.0254 -0.0102 0.0018 -0.7058 0.0379 0.0074 0.0000 -0.0001 0.0000 0.0001 -0.0000 0.0179 0.0077 0.0194 -0.0076 -0.0170 -0.0028 278. (0.01366) BD*( 1) C 4 - H 11 ( 39.12%) 0.6255* C 4 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) 0.0004 -0.5341 -0.0208 -0.0000 0.0000 0.0044 0.0001 0.0000 0.0001 -0.4208 -0.0072 0.0011 0.0009 -0.7325 -0.0141 0.0016 0.0018 0.0001 0.0001 0.0002 0.0000 -0.0148 -0.0082 0.0015 0.0013 -0.0110 -0.0064 ( 60.88%) -0.7803* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 -0.0001 0.0100 0.0178 279. (0.01614) BD*( 1) C 5 - C 6 ( 50.08%) 0.7077* C 5 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) 0.0000 0.5966 -0.0119 -0.0001 0.0003 0.0007 0.0001 0.0000 -0.0000 -0.3775 -0.0254 0.0102 -0.0018 -0.7058 0.0379 0.0074 0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0179 0.0077 -0.0194 0.0076 0.0170 0.0028 ( 49.92%) -0.7065* C 6 s( 35.65%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0130 0.0005 -0.0002 0.0027 0.0001 0.0000 0.0000 0.4244 -0.0456 0.0013 -0.0012 0.6782 0.0035 0.0124 0.0012 -0.0000 0.0000 0.0001 0.0000 0.0126 0.0096 -0.0150 0.0056 0.0245 0.0007 280. (0.32789) BD*( 2) C 5 - C 6 ( 50.30%) 0.7092* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.9995 0.0199 0.0159 0.0024 0.0009 0.0001 -0.0001 0.0001 0.0004 -0.0000 0.0002 0.0000 -0.0167 -0.0022 -0.0057 -0.0048 -0.0000 0.0000 0.0001 -0.0001 -0.0001 0.0000 ( 49.70%) -0.7050* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 -0.0002 -0.0000 -0.0000 0.9995 0.0185 -0.0153 0.0022 -0.0004 0.0002 0.0003 0.0001 -0.0036 0.0001 0.0000 0.0001 -0.0039 0.0029 0.0168 0.0049 0.0003 -0.0000 0.0003 -0.0001 -0.0002 -0.0000 281. (0.01367) BD*( 1) C 5 - H 10 ( 39.16%) 0.6258* C 5 s( 28.68%)p 2.49( 71.28%)d 0.00( 0.05%) 0.0004 -0.5352 -0.0196 -0.0001 0.0006 0.0007 0.0001 0.0000 0.0000 -0.8441 -0.0155 -0.0016 0.0021 -0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0147 0.0083 0.0118 0.0059 ( 60.84%) -0.7800* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0001 0.0205 0.0000 282. (0.01481) BD*( 1) C 6 - C 7 ( 50.29%) 0.7092* C 6 s( 35.66%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5971 -0.0123 -0.0007 0.0002 -0.0004 0.0003 -0.0000 0.0001 -0.7996 0.0186 -0.0121 -0.0014 -0.0250 0.0420 0.0048 0.0017 -0.0000 0.0001 0.0000 -0.0000 -0.0053 0.0016 -0.0312 -0.0011 -0.0027 -0.0112 ( 49.71%) -0.7050* C 7 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) -0.0000 0.5981 -0.0182 0.0004 0.0003 0.0009 -0.0003 -0.0004 -0.0000 0.7988 -0.0174 -0.0101 0.0002 -0.0256 0.0409 -0.0055 0.0012 0.0001 -0.0001 0.0001 -0.0001 0.0059 -0.0015 -0.0299 -0.0019 -0.0027 -0.0108 283. (0.01367) BD*( 1) C 6 - H 9 ( 39.12%) 0.6255* C 6 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) -0.0004 0.5341 0.0208 0.0000 -0.0000 -0.0024 -0.0001 -0.0001 -0.0000 0.4208 0.0072 -0.0011 -0.0009 -0.7325 -0.0141 0.0016 0.0018 -0.0001 -0.0001 0.0003 0.0000 -0.0148 -0.0082 -0.0015 -0.0013 0.0110 0.0064 ( 60.88%) -0.7803* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 0.0001 -0.0100 0.0178 284. (0.01381) BD*( 1) C 7 - H 8 ( 39.12%) 0.6254* C 7 s( 28.44%)p 2.51( 71.52%)d 0.00( 0.04%) -0.0004 0.5330 0.0184 -0.0020 -0.0012 -0.0014 0.0001 0.0001 -0.0002 -0.4223 -0.0133 0.0008 0.0021 -0.7325 -0.0059 -0.0011 0.0022 -0.0001 0.0001 0.0005 -0.0002 0.0126 0.0096 -0.0054 0.0005 0.0104 0.0065 ( 60.88%) -0.7803* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0008 0.0000 0.0103 0.0181 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 89.1 90.0 85.2 3.9 90.0 270.7 1.7 2. BD ( 1) C 1 -Br 13 90.0 337.1 90.0 340.9 3.7 -- -- -- 6. BD ( 1) C 2 - C 7 149.5 90.2 149.7 88.1 1.1 30.1 272.6 1.2 7. BD ( 2) C 2 - C 7 149.5 90.2 90.4 179.7 89.4 89.4 180.2 89.5 8. BD ( 1) C 3 - C 4 90.0 90.0 -- -- -- 91.7 270.0 1.7 9. BD ( 2) C 3 - C 4 90.0 90.0 90.4 180.1 90.1 89.7 0.1 90.1 11. BD ( 1) C 4 - C 5 149.9 89.9 151.4 89.6 1.5 -- -- -- 13. BD ( 1) C 5 - C 6 149.9 269.9 -- -- -- 28.6 89.6 1.5 14. BD ( 2) C 5 - C 6 149.9 269.9 90.0 180.1 89.9 89.8 180.0 89.9 16. BD ( 1) C 6 - C 7 90.0 270.0 88.3 270.0 1.7 -- -- -- 41. LP ( 2)Br 13 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 3)Br 13 -- -- 90.0 250.8 -- -- -- -- 273. BD*( 2) C 2 - C 7 149.5 90.2 90.4 179.7 89.4 89.4 180.2 89.5 275. BD*( 2) C 3 - C 4 90.0 90.0 90.4 180.1 90.1 89.7 0.1 90.1 280. BD*( 2) C 5 - C 6 149.9 269.9 90.0 180.1 89.9 89.8 180.0 89.9 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 / 87. RY*( 1) C 3 1.48 1.97 0.048 1. BD ( 1) C 1 - C 2 /175. RY*( 1) C 7 1.48 1.97 0.048 1. BD ( 1) C 1 - C 2 /271. BD*( 1) C 2 - C 3 2.39 1.24 0.049 1. BD ( 1) C 1 - C 2 /272. BD*( 1) C 2 - C 7 2.39 1.24 0.049 1. BD ( 1) C 1 - C 2 /274. BD*( 1) C 3 - C 4 2.09 1.25 0.046 1. BD ( 1) C 1 - C 2 /282. BD*( 1) C 6 - C 7 2.09 1.25 0.046 2. BD ( 1) C 1 -Br 13 / 67. RY*( 3) C 2 1.01 1.43 0.034 2. BD ( 1) C 1 -Br 13 /273. BD*( 2) C 2 - C 7 3.67 0.57 0.045 3. BD ( 1) C 1 - H 14 / 66. RY*( 2) C 2 0.97 1.65 0.036 3. BD ( 1) C 1 - H 14 /268. BD*( 1) C 1 -Br 13 1.18 0.56 0.023 3. BD ( 1) C 1 - H 14 /272. BD*( 1) C 2 - C 7 3.90 1.10 0.058 3. BD ( 1) C 1 - H 14 /273. BD*( 2) C 2 - C 7 0.94 0.56 0.023 4. BD ( 1) C 1 - H 15 / 66. RY*( 2) C 2 0.97 1.65 0.036 4. BD ( 1) C 1 - H 15 /268. BD*( 1) C 1 -Br 13 1.18 0.56 0.023 4. BD ( 1) C 1 - H 15 /271. BD*( 1) C 2 - C 3 3.87 1.10 0.058 4. BD ( 1) C 1 - H 15 /273. BD*( 2) C 2 - C 7 0.78 0.56 0.021 5. BD ( 1) C 2 - C 3 / 43. RY*( 1) C 1 1.12 1.29 0.034 5. BD ( 1) C 2 - C 3 /109. RY*( 1) C 4 1.51 1.95 0.049 5. BD ( 1) C 2 - C 3 /110. RY*( 2) C 4 1.37 2.03 0.047 5. BD ( 1) C 2 - C 3 /175. RY*( 1) C 7 1.24 1.99 0.044 5. BD ( 1) C 2 - C 3 /267. BD*( 1) C 1 - C 2 2.30 1.12 0.045 5. BD ( 1) C 2 - C 3 /270. BD*( 1) C 1 - H 15 0.78 1.10 0.026 5. BD ( 1) C 2 - C 3 /272. BD*( 1) C 2 - C 7 3.61 1.26 0.060 5. BD ( 1) C 2 - C 3 /274. BD*( 1) C 3 - C 4 3.00 1.27 0.055 5. BD ( 1) C 2 - C 3 /276. BD*( 1) C 3 - H 12 0.99 1.13 0.030 5. BD ( 1) C 2 - C 3 /278. BD*( 1) C 4 - H 11 2.19 1.14 0.045 5. BD ( 1) C 2 - C 3 /284. BD*( 1) C 7 - H 8 2.42 1.13 0.047 6. BD ( 1) C 2 - C 7 / 43. RY*( 1) C 1 1.12 1.29 0.034 6. BD ( 1) C 2 - C 7 / 87. RY*( 1) C 3 1.24 1.99 0.045 6. BD ( 1) C 2 - C 7 /153. RY*( 1) C 6 1.51 1.95 0.049 6. BD ( 1) C 2 - C 7 /154. RY*( 2) C 6 1.37 2.03 0.047 6. BD ( 1) C 2 - C 7 /267. BD*( 1) C 1 - C 2 2.30 1.12 0.045 6. BD ( 1) C 2 - C 7 /269. BD*( 1) C 1 - H 14 0.79 1.10 0.026 6. BD ( 1) C 2 - C 7 /271. BD*( 1) C 2 - C 3 3.60 1.26 0.060 6. BD ( 1) C 2 - C 7 /276. BD*( 1) C 3 - H 12 2.42 1.13 0.047 6. BD ( 1) C 2 - C 7 /282. BD*( 1) C 6 - C 7 3.00 1.27 0.055 6. BD ( 1) C 2 - C 7 /283. BD*( 1) C 6 - H 9 2.19 1.14 0.045 6. BD ( 1) C 2 - C 7 /284. BD*( 1) C 7 - H 8 0.99 1.13 0.030 7. BD ( 2) C 2 - C 7 / 45. RY*( 3) C 1 0.80 1.15 0.030 7. BD ( 2) C 2 - C 7 / 90. RY*( 4) C 3 0.62 1.10 0.026 7. BD ( 2) C 2 - C 7 /155. RY*( 3) C 6 0.98 0.72 0.026 7. BD ( 2) C 2 - C 7 /268. BD*( 1) C 1 -Br 13 9.39 0.28 0.050 7. BD ( 2) C 2 - C 7 /269. BD*( 1) C 1 - H 14 0.85 0.66 0.023 7. BD ( 2) C 2 - C 7 /270. BD*( 1) C 1 - H 15 0.52 0.66 0.018 7. BD ( 2) C 2 - C 7 /275. BD*( 2) C 3 - C 4 19.81 0.28 0.068 7. BD ( 2) C 2 - C 7 /280. BD*( 2) C 5 - C 6 19.72 0.28 0.067 8. BD ( 1) C 3 - C 4 / 65. RY*( 1) C 2 1.16 1.94 0.042 8. BD ( 1) C 3 - C 4 / 66. RY*( 2) C 2 1.26 1.81 0.043 8. BD ( 1) C 3 - C 4 /131. RY*( 1) C 5 1.26 1.98 0.045 8. BD ( 1) C 3 - C 4 /132. RY*( 2) C 5 1.32 2.05 0.047 8. BD ( 1) C 3 - C 4 /267. BD*( 1) C 1 - C 2 3.69 1.12 0.057 8. BD ( 1) C 3 - C 4 /271. BD*( 1) C 2 - C 3 3.35 1.26 0.058 8. BD ( 1) C 3 - C 4 /276. BD*( 1) C 3 - H 12 1.03 1.14 0.031 8. BD ( 1) C 3 - C 4 /277. BD*( 1) C 4 - C 5 2.65 1.27 0.052 8. BD ( 1) C 3 - C 4 /278. BD*( 1) C 4 - H 11 0.96 1.14 0.030 8. BD ( 1) C 3 - C 4 /281. BD*( 1) C 5 - H 10 2.40 1.14 0.047 9. BD ( 2) C 3 - C 4 / 71. RY*( 7) C 2 0.55 1.90 0.032 9. BD ( 2) C 3 - C 4 /133. RY*( 3) C 5 0.99 0.75 0.027 9. BD ( 2) C 3 - C 4 /273. BD*( 2) C 2 - C 7 20.52 0.28 0.068 9. BD ( 2) C 3 - C 4 /280. BD*( 2) C 5 - C 6 20.55 0.28 0.068 10. BD ( 1) C 3 - H 12 / 65. RY*( 1) C 2 1.65 1.75 0.048 10. BD ( 1) C 3 - H 12 / 68. RY*( 4) C 2 0.64 2.97 0.039 10. BD ( 1) C 3 - H 12 /109. RY*( 1) C 4 1.31 1.77 0.043 10. BD ( 1) C 3 - H 12 /271. BD*( 1) C 2 - C 3 0.79 1.08 0.026 10. BD ( 1) C 3 - H 12 /272. BD*( 1) C 2 - C 7 4.68 1.08 0.063 10. BD ( 1) C 3 - H 12 /274. BD*( 1) C 3 - C 4 0.70 1.09 0.025 10. BD ( 1) C 3 - H 12 /277. BD*( 1) C 4 - C 5 3.75 1.08 0.057 10. BD ( 1) C 3 - H 12 /278. BD*( 1) C 4 - H 11 0.51 0.95 0.020 11. BD ( 1) C 4 - C 5 / 87. RY*( 1) C 3 0.85 1.99 0.037 11. BD ( 1) C 4 - C 5 / 88. RY*( 2) C 3 1.92 1.85 0.053 11. BD ( 1) C 4 - C 5 /153. RY*( 1) C 6 1.29 1.96 0.045 11. BD ( 1) C 4 - C 5 /154. RY*( 2) C 6 1.35 2.03 0.047 11. BD ( 1) C 4 - C 5 /274. BD*( 1) C 3 - C 4 2.71 1.27 0.053 11. BD ( 1) C 4 - C 5 /276. BD*( 1) C 3 - H 12 2.55 1.14 0.048 11. BD ( 1) C 4 - C 5 /278. BD*( 1) C 4 - H 11 0.97 1.14 0.030 11. BD ( 1) C 4 - C 5 /279. BD*( 1) C 5 - C 6 2.61 1.27 0.051 11. BD ( 1) C 4 - C 5 /281. BD*( 1) C 5 - H 10 0.93 1.14 0.029 11. BD ( 1) C 4 - C 5 /283. BD*( 1) C 6 - H 9 2.47 1.14 0.047 12. BD ( 1) C 4 - H 11 / 87. RY*( 1) C 3 1.58 1.81 0.048 12. BD ( 1) C 4 - H 11 / 91. RY*( 5) C 3 0.59 2.09 0.032 12. BD ( 1) C 4 - H 11 /131. RY*( 1) C 5 1.45 1.79 0.046 12. BD ( 1) C 4 - H 11 /271. BD*( 1) C 2 - C 3 3.88 1.08 0.058 12. BD ( 1) C 4 - H 11 /274. BD*( 1) C 3 - C 4 0.61 1.09 0.023 12. BD ( 1) C 4 - H 11 /276. BD*( 1) C 3 - H 12 0.50 0.95 0.020 12. BD ( 1) C 4 - H 11 /277. BD*( 1) C 4 - C 5 0.59 1.08 0.023 12. BD ( 1) C 4 - H 11 /279. BD*( 1) C 5 - C 6 3.78 1.08 0.057 12. BD ( 1) C 4 - H 11 /281. BD*( 1) C 5 - H 10 0.50 0.96 0.020 13. BD ( 1) C 5 - C 6 /109. RY*( 1) C 4 1.29 1.96 0.045 13. BD ( 1) C 5 - C 6 /110. RY*( 2) C 4 1.35 2.03 0.047 13. BD ( 1) C 5 - C 6 /175. RY*( 1) C 7 0.85 1.99 0.037 13. BD ( 1) C 5 - C 6 /176. RY*( 2) C 7 1.92 1.85 0.053 13. BD ( 1) C 5 - C 6 /277. BD*( 1) C 4 - C 5 2.61 1.27 0.051 13. BD ( 1) C 5 - C 6 /278. BD*( 1) C 4 - H 11 2.47 1.14 0.047 13. BD ( 1) C 5 - C 6 /281. BD*( 1) C 5 - H 10 0.93 1.14 0.029 13. BD ( 1) C 5 - C 6 /282. BD*( 1) C 6 - C 7 2.71 1.27 0.053 13. BD ( 1) C 5 - C 6 /283. BD*( 1) C 6 - H 9 0.97 1.14 0.030 13. BD ( 1) C 5 - C 6 /284. BD*( 1) C 7 - H 8 2.55 1.14 0.048 14. BD ( 2) C 5 - C 6 /111. RY*( 3) C 4 1.11 0.71 0.028 14. BD ( 2) C 5 - C 6 /273. BD*( 2) C 2 - C 7 21.15 0.28 0.069 14. BD ( 2) C 5 - C 6 /275. BD*( 2) C 3 - C 4 19.66 0.28 0.067 15. BD ( 1) C 5 - H 10 /109. RY*( 1) C 4 1.52 1.77 0.046 15. BD ( 1) C 5 - H 10 /153. RY*( 1) C 6 1.52 1.77 0.046 15. BD ( 1) C 5 - H 10 /274. BD*( 1) C 3 - C 4 3.86 1.09 0.058 15. BD ( 1) C 5 - H 10 /277. BD*( 1) C 4 - C 5 0.58 1.08 0.022 15. BD ( 1) C 5 - H 10 /279. BD*( 1) C 5 - C 6 0.58 1.08 0.022 15. BD ( 1) C 5 - H 10 /282. BD*( 1) C 6 - C 7 3.86 1.09 0.058 16. BD ( 1) C 6 - C 7 / 65. RY*( 1) C 2 1.16 1.94 0.042 16. BD ( 1) C 6 - C 7 / 66. RY*( 2) C 2 1.26 1.81 0.043 16. BD ( 1) C 6 - C 7 /131. RY*( 1) C 5 1.26 1.98 0.045 16. BD ( 1) C 6 - C 7 /132. RY*( 2) C 5 1.32 2.05 0.047 16. BD ( 1) C 6 - C 7 /267. BD*( 1) C 1 - C 2 3.69 1.12 0.057 16. BD ( 1) C 6 - C 7 /272. BD*( 1) C 2 - C 7 3.35 1.26 0.058 16. BD ( 1) C 6 - C 7 /279. BD*( 1) C 5 - C 6 2.65 1.27 0.052 16. BD ( 1) C 6 - C 7 /281. BD*( 1) C 5 - H 10 2.40 1.14 0.047 16. BD ( 1) C 6 - C 7 /283. BD*( 1) C 6 - H 9 0.96 1.14 0.030 16. BD ( 1) C 6 - C 7 /284. BD*( 1) C 7 - H 8 1.03 1.14 0.031 17. BD ( 1) C 6 - H 9 /131. RY*( 1) C 5 1.45 1.79 0.046 17. BD ( 1) C 6 - H 9 /175. RY*( 1) C 7 1.58 1.81 0.048 17. BD ( 1) C 6 - H 9 /179. RY*( 5) C 7 0.59 2.09 0.032 17. BD ( 1) C 6 - H 9 /272. BD*( 1) C 2 - C 7 3.87 1.08 0.058 17. BD ( 1) C 6 - H 9 /277. BD*( 1) C 4 - C 5 3.78 1.08 0.057 17. BD ( 1) C 6 - H 9 /279. BD*( 1) C 5 - C 6 0.59 1.08 0.023 17. BD ( 1) C 6 - H 9 /281. BD*( 1) C 5 - H 10 0.50 0.96 0.020 17. BD ( 1) C 6 - H 9 /282. BD*( 1) C 6 - C 7 0.61 1.09 0.023 17. BD ( 1) C 6 - H 9 /284. BD*( 1) C 7 - H 8 0.50 0.95 0.020 18. BD ( 1) C 7 - H 8 / 65. RY*( 1) C 2 1.65 1.75 0.048 18. BD ( 1) C 7 - H 8 / 68. RY*( 4) C 2 0.64 2.97 0.039 18. BD ( 1) C 7 - H 8 /153. RY*( 1) C 6 1.31 1.77 0.043 18. BD ( 1) C 7 - H 8 /271. BD*( 1) C 2 - C 3 4.67 1.08 0.063 18. BD ( 1) C 7 - H 8 /272. BD*( 1) C 2 - C 7 0.79 1.08 0.026 18. BD ( 1) C 7 - H 8 /279. BD*( 1) C 5 - C 6 3.75 1.08 0.057 18. BD ( 1) C 7 - H 8 /282. BD*( 1) C 6 - C 7 0.70 1.09 0.025 18. BD ( 1) C 7 - H 8 /283. BD*( 1) C 6 - H 9 0.51 0.95 0.020 19. CR ( 1) C 1 / 65. RY*( 1) C 2 1.30 11.33 0.109 19. CR ( 1) C 1 /268. BD*( 1) C 1 -Br 13 2.47 10.12 0.143 19. CR ( 1) C 1 /271. BD*( 1) C 2 - C 3 0.67 10.66 0.076 19. CR ( 1) C 1 /272. BD*( 1) C 2 - C 7 0.68 10.66 0.076 20. CR ( 1) C 2 / 44. RY*( 2) C 1 1.22 10.72 0.102 20. CR ( 1) C 2 / 88. RY*( 2) C 3 1.54 11.20 0.117 20. CR ( 1) C 2 /176. RY*( 2) C 7 1.54 11.20 0.117 20. CR ( 1) C 2 /274. BD*( 1) C 3 - C 4 0.65 10.61 0.075 20. CR ( 1) C 2 /282. BD*( 1) C 6 - C 7 0.65 10.61 0.075 21. CR ( 1) C 3 / 65. RY*( 1) C 2 0.62 11.27 0.074 21. CR ( 1) C 3 / 66. RY*( 2) C 2 1.68 11.14 0.122 21. CR ( 1) C 3 /110. RY*( 2) C 4 1.60 11.36 0.120 21. CR ( 1) C 3 /267. BD*( 1) C 1 - C 2 0.83 10.45 0.084 21. CR ( 1) C 3 /272. BD*( 1) C 2 - C 7 0.85 10.59 0.085 21. CR ( 1) C 3 /277. BD*( 1) C 4 - C 5 0.72 10.60 0.078 22. CR ( 1) C 4 / 88. RY*( 2) C 3 0.96 11.18 0.093 22. CR ( 1) C 4 /132. RY*( 2) C 5 1.50 11.38 0.117 22. CR ( 1) C 4 /271. BD*( 1) C 2 - C 3 0.75 10.59 0.080 22. CR ( 1) C 4 /279. BD*( 1) C 5 - C 6 0.69 10.60 0.077 23. CR ( 1) C 5 /110. RY*( 2) C 4 1.41 11.37 0.113 23. CR ( 1) C 5 /154. RY*( 2) C 6 1.41 11.37 0.113 23. CR ( 1) C 5 /274. BD*( 1) C 3 - C 4 0.72 10.60 0.078 23. CR ( 1) C 5 /282. BD*( 1) C 6 - C 7 0.72 10.60 0.078 24. CR ( 1) C 6 /132. RY*( 2) C 5 1.50 11.38 0.117 24. CR ( 1) C 6 /176. RY*( 2) C 7 0.96 11.18 0.092 24. CR ( 1) C 6 /272. BD*( 1) C 2 - C 7 0.75 10.59 0.080 24. CR ( 1) C 6 /277. BD*( 1) C 4 - C 5 0.69 10.60 0.077 25. CR ( 1) C 7 / 65. RY*( 1) C 2 0.62 11.27 0.075 25. CR ( 1) C 7 / 66. RY*( 2) C 2 1.67 11.14 0.122 25. CR ( 1) C 7 /154. RY*( 2) C 6 1.60 11.36 0.120 25. CR ( 1) C 7 /267. BD*( 1) C 1 - C 2 0.83 10.45 0.084 25. CR ( 1) C 7 /271. BD*( 1) C 2 - C 3 0.85 10.59 0.085 25. CR ( 1) C 7 /279. BD*( 1) C 5 - C 6 0.72 10.60 0.078 28. CR ( 3)Br 13 / 47. RY*( 5) C 1 0.70 12.26 0.083 40. LP ( 1)Br 13 / 47. RY*( 5) C 1 0.94 1.82 0.037 41. LP ( 2)Br 13 / 46. RY*( 4) C 1 0.54 1.40 0.025 41. LP ( 2)Br 13 /269. BD*( 1) C 1 - H 14 1.69 0.69 0.031 41. LP ( 2)Br 13 /270. BD*( 1) C 1 - H 15 1.69 0.69 0.031 42. LP ( 3)Br 13 / 44. RY*( 2) C 1 0.63 0.99 0.022 42. LP ( 3)Br 13 /267. BD*( 1) C 1 - C 2 2.27 0.74 0.037 42. LP ( 3)Br 13 /273. BD*( 2) C 2 - C 7 0.59 0.34 0.014 273. BD*( 2) C 2 - C 7 /177. RY*( 3) C 7 1.23 0.81 0.066 273. BD*( 2) C 2 - C 7 /270. BD*( 1) C 1 - H 15 0.55 0.37 0.029 275. BD*( 2) C 3 - C 4 / 90. RY*( 4) C 3 0.55 0.82 0.048 275. BD*( 2) C 3 - C 4 /111. RY*( 3) C 4 2.24 0.43 0.070 280. BD*( 2) C 5 - C 6 /133. RY*( 3) C 5 2.17 0.47 0.070 280. BD*( 2) C 5 - C 6 /151. RY*( 21) C 5 0.53 0.39 0.032 280. BD*( 2) C 5 - C 6 /155. RY*( 3) C 6 2.37 0.44 0.071 280. BD*( 2) C 5 - C 6 /170. RY*( 18) C 6 0.70 0.42 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7Br) 1. BD ( 1) C 1 - C 2 1.98411 -0.67992 272(g),271(g),282(v),274(v) 87(v),175(v) 2. BD ( 1) C 1 -Br 13 1.97543 -0.55045 273(v),67(v) 3. BD ( 1) C 1 - H 14 1.98490 -0.53895 272(v),268(g),273(v),66(v) 4. BD ( 1) C 1 - H 15 1.98490 -0.53895 271(v),268(g),66(v),273(v) 5. BD ( 1) C 2 - C 3 1.97297 -0.70312 272(g),274(g),284(v),267(g) 278(v),109(v),110(v),175(v) 43(v),276(g),270(v) 6. BD ( 1) C 2 - C 7 1.97300 -0.70305 271(g),282(g),276(v),267(g) 283(v),153(v),154(v),87(v) 43(v),284(g),269(v) 7. BD ( 2) C 2 - C 7 1.63975 -0.25998 275(v),280(v),268(v),155(v) 269(v),45(v),90(v),270(v) 8. BD ( 1) C 3 - C 4 1.97840 -0.70586 267(v),271(g),277(g),281(v) 132(v),66(v),131(v),65(v) 276(g),278(g) 9. BD ( 2) C 3 - C 4 1.66058 -0.25962 273(v),280(v),133(v),71(v) 10. BD ( 1) C 3 - H 12 1.97851 -0.52058 272(v),277(v),65(v),109(v) 271(g),274(g),68(v),278(v) 11. BD ( 1) C 4 - C 5 1.97933 -0.70427 274(g),279(g),276(v),283(v) 88(v),154(v),153(v),278(g) 281(g),87(v) 12. BD ( 1) C 4 - H 11 1.97916 -0.51922 271(v),279(v),87(v),131(v) 274(g),91(v),277(g) 13. BD ( 1) C 5 - C 6 1.97933 -0.70427 282(g),277(g),284(v),278(v) 176(v),110(v),109(v),283(g) 281(g),175(v) 14. BD ( 2) C 5 - C 6 1.64944 -0.25846 273(v),275(v),111(v) 15. BD ( 1) C 5 - H 10 1.97934 -0.51996 274(v),282(v),109(v),153(v) 277(g),279(g) 16. BD ( 1) C 6 - C 7 1.97840 -0.70586 267(v),272(g),279(g),281(v) 132(v),66(v),131(v),65(v) 284(g),283(g) 17. BD ( 1) C 6 - H 9 1.97916 -0.51922 272(v),277(v),175(v),131(v) 282(g),179(v),279(g) 18. BD ( 1) C 7 - H 8 1.97850 -0.52058 271(v),279(v),65(v),153(v) 272(g),282(g),68(v),283(v) 19. CR ( 1) C 1 1.99901 -10.10354 268(g),65(v),272(v),271(v) 20. CR ( 1) C 2 1.99898 -10.04784 88(v),176(v),44(v),282(v) 274(v) 21. CR ( 1) C 3 1.99904 -10.03535 66(v),110(v),272(v),267(v) 277(v),65(v) 22. CR ( 1) C 4 1.99916 -10.03659 132(v),88(v),271(v),279(v) 23. CR ( 1) C 5 1.99915 -10.03750 154(v),110(v),274(v),282(v) 24. CR ( 1) C 6 1.99916 -10.03659 132(v),176(v),272(v),277(v) 25. CR ( 1) C 7 1.99904 -10.03535 66(v),154(v),271(v),267(v) 279(v),65(v) 26. CR ( 1)Br 13 2.00000 -481.51974 27. CR ( 2)Br 13 2.00000 -60.76269 28. CR ( 3)Br 13 1.99989 -11.36457 47(v) 29. CR ( 4)Br 13 2.00000 -56.05661 30. CR ( 5)Br 13 1.99993 -6.72975 31. CR ( 6)Br 13 2.00000 -56.05416 32. CR ( 7)Br 13 1.99998 -6.72318 33. CR ( 8)Br 13 2.00000 -56.05360 34. CR ( 9)Br 13 1.99999 -6.72166 35. CR ( 10)Br 13 1.99989 -2.61967 36. CR ( 11)Br 13 1.99996 -2.61826 37. CR ( 12)Br 13 1.99997 -2.61180 38. CR ( 13)Br 13 1.99989 -2.61967 39. CR ( 14)Br 13 1.99992 -2.61342 40. LP ( 1)Br 13 1.99813 -0.92633 47(v) 41. LP ( 2)Br 13 1.98681 -0.29656 269(v),270(v),46(v) 42. LP ( 3)Br 13 1.98269 -0.31873 267(v),273(r),44(v) 43. RY*( 1) C 1 0.00514 0.58716 44. RY*( 2) C 1 0.00266 0.67502 45. RY*( 3) C 1 0.00180 0.89093 46. RY*( 4) C 1 0.00135 1.10761 47. RY*( 5) C 1 0.00075 0.89453 48. RY*( 6) C 1 0.00028 0.92536 49. RY*( 7) C 1 0.00027 1.69066 50. RY*( 8) C 1 0.00013 1.50258 51. RY*( 9) C 1 0.00010 0.69388 52. RY*( 10) C 1 0.00004 1.17347 53. RY*( 11) C 1 0.00003 1.20986 54. RY*( 12) C 1 0.00001 3.09969 55. RY*( 13) C 1 0.00000 2.73870 56. RY*( 14) C 1 0.00000 3.15087 57. RY*( 15) C 1 0.00000 22.70434 58. RY*( 16) C 1 0.00001 3.45318 59. RY*( 17) C 1 0.00001 2.47381 60. RY*( 18) C 1 0.00001 3.45707 61. RY*( 19) C 1 0.00000 2.62308 62. RY*( 20) C 1 0.00001 1.06966 63. RY*( 21) C 1 0.00001 0.91351 64. RY*( 22) C 1 0.00000 3.28121 65. RY*( 1) C 2 0.00667 1.22973 66. RY*( 2) C 2 0.00385 1.10903 67. RY*( 3) C 2 0.00342 0.87759 68. RY*( 4) C 2 0.00111 2.44637 69. RY*( 5) C 2 0.00090 1.70435 70. RY*( 6) C 2 0.00044 2.55860 71. RY*( 7) C 2 0.00039 1.64051 72. RY*( 8) C 2 0.00035 1.66966 73. RY*( 9) C 2 0.00020 1.75634 74. RY*( 10) C 2 0.00014 3.50155 75. RY*( 11) C 2 0.00009 2.17126 76. RY*( 12) C 2 0.00008 2.24421 77. RY*( 13) C 2 0.00006 3.11199 78. RY*( 14) C 2 0.00004 3.16968 79. RY*( 15) C 2 0.00000 1.56019 80. RY*( 16) C 2 0.00001 1.02285 81. RY*( 17) C 2 0.00000 2.83131 82. RY*( 18) C 2 0.00000 19.11326 83. RY*( 19) C 2 0.00001 1.76435 84. RY*( 20) C 2 0.00000 3.45122 85. RY*( 21) C 2 0.00001 1.70661 86. RY*( 22) C 2 0.00000 3.20627 87. RY*( 1) C 3 0.00624 1.28603 88. RY*( 2) C 3 0.00255 1.14759 89. RY*( 3) C 3 0.00112 1.16379 90. RY*( 4) C 3 0.00105 0.84317 91. RY*( 5) C 3 0.00059 1.57458 92. RY*( 6) C 3 0.00038 2.81122 93. RY*( 7) C 3 0.00030 1.51585 94. RY*( 8) C 3 0.00020 1.63081 95. RY*( 9) C 3 0.00017 1.49111 96. RY*( 10) C 3 0.00009 2.11985 97. RY*( 11) C 3 0.00005 2.80947 98. RY*( 12) C 3 0.00003 3.32457 99. RY*( 13) C 3 0.00003 1.25502 100. RY*( 14) C 3 0.00002 2.71557 101. RY*( 15) C 3 0.00001 0.74921 102. RY*( 16) C 3 0.00000 3.27833 103. RY*( 17) C 3 0.00001 3.27758 104. RY*( 18) C 3 0.00000 2.60472 105. RY*( 19) C 3 0.00000 1.91413 106. RY*( 20) C 3 0.00000 3.38347 107. RY*( 21) C 3 0.00000 19.94584 108. RY*( 22) C 3 0.00000 1.45840 109. RY*( 1) C 4 0.00658 1.25077 110. RY*( 2) C 4 0.00224 1.32832 111. RY*( 3) C 4 0.00084 0.45423 112. RY*( 4) C 4 0.00072 1.70649 113. RY*( 5) C 4 0.00057 1.74135 114. RY*( 6) C 4 0.00036 3.00838 115. RY*( 7) C 4 0.00023 1.94918 116. RY*( 8) C 4 0.00011 1.90703 117. RY*( 9) C 4 0.00006 2.17430 118. RY*( 10) C 4 0.00006 1.60756 119. RY*( 11) C 4 0.00004 2.89076 120. RY*( 12) C 4 0.00002 2.43082 121. RY*( 13) C 4 0.00000 1.75778 122. RY*( 14) C 4 0.00001 1.40274 123. RY*( 15) C 4 0.00000 1.63328 124. RY*( 16) C 4 0.00000 2.71662 125. RY*( 17) C 4 0.00000 2.78896 126. RY*( 18) C 4 0.00001 0.43970 127. RY*( 19) C 4 0.00000 20.41420 128. RY*( 20) C 4 0.00000 3.19704 129. RY*( 21) C 4 0.00001 2.92709 130. RY*( 22) C 4 0.00000 2.10429 131. RY*( 1) C 5 0.00636 1.27104 132. RY*( 2) C 5 0.00219 1.34168 133. RY*( 3) C 5 0.00091 0.49214 134. RY*( 4) C 5 0.00072 1.72069 135. RY*( 5) C 5 0.00071 1.33680 136. RY*( 6) C 5 0.00035 3.03482 137. RY*( 7) C 5 0.00019 1.82789 138. RY*( 8) C 5 0.00013 1.35983 139. RY*( 9) C 5 0.00007 2.49109 140. RY*( 10) C 5 0.00006 2.98258 141. RY*( 11) C 5 0.00003 2.89778 142. RY*( 12) C 5 0.00002 3.17765 143. RY*( 13) C 5 0.00000 1.29363 144. RY*( 14) C 5 0.00000 2.92287 145. RY*( 15) C 5 0.00000 3.22850 146. RY*( 16) C 5 0.00000 1.43490 147. RY*( 17) C 5 0.00001 1.84049 148. RY*( 18) C 5 0.00000 2.78310 149. RY*( 19) C 5 0.00000 17.72812 150. RY*( 20) C 5 0.00000 3.31124 151. RY*( 21) C 5 0.00000 0.41342 152. RY*( 22) C 5 0.00000 2.97797 153. RY*( 1) C 6 0.00658 1.25078 154. RY*( 2) C 6 0.00224 1.32832 155. RY*( 3) C 6 0.00084 0.45919 156. RY*( 4) C 6 0.00072 1.70481 157. RY*( 5) C 6 0.00057 1.74164 158. RY*( 6) C 6 0.00036 3.00298 159. RY*( 7) C 6 0.00023 1.94936 160. RY*( 8) C 6 0.00011 1.90698 161. RY*( 9) C 6 0.00006 2.17921 162. RY*( 10) C 6 0.00006 1.60381 163. RY*( 11) C 6 0.00004 2.89091 164. RY*( 12) C 6 0.00002 2.43091 165. RY*( 13) C 6 0.00000 1.75490 166. RY*( 14) C 6 0.00001 1.41380 167. RY*( 15) C 6 0.00000 1.62271 168. RY*( 16) C 6 0.00000 2.71655 169. RY*( 17) C 6 0.00000 2.78851 170. RY*( 18) C 6 0.00001 0.43907 171. RY*( 19) C 6 0.00000 20.40262 172. RY*( 20) C 6 0.00000 3.21425 173. RY*( 21) C 6 0.00001 2.92816 174. RY*( 22) C 6 0.00000 2.10146 175. RY*( 1) C 7 0.00624 1.28605 176. RY*( 2) C 7 0.00255 1.14734 177. RY*( 3) C 7 0.00114 0.83496 178. RY*( 4) C 7 0.00107 1.21994 179. RY*( 5) C 7 0.00060 1.57061 180. RY*( 6) C 7 0.00038 2.78567 181. RY*( 7) C 7 0.00031 1.47237 182. RY*( 8) C 7 0.00019 1.64056 183. RY*( 9) C 7 0.00017 1.49327 184. RY*( 10) C 7 0.00009 2.12436 185. RY*( 11) C 7 0.00005 2.81033 186. RY*( 12) C 7 0.00002 3.07099 187. RY*( 13) C 7 0.00003 1.26012 188. RY*( 14) C 7 0.00003 2.97047 189. RY*( 15) C 7 0.00001 0.77400 190. RY*( 16) C 7 0.00000 3.27902 191. RY*( 17) C 7 0.00001 3.29167 192. RY*( 18) C 7 0.00000 2.59744 193. RY*( 19) C 7 0.00000 1.97849 194. RY*( 20) C 7 0.00000 3.21375 195. RY*( 21) C 7 0.00000 20.00127 196. RY*( 22) C 7 0.00000 1.47720 197. RY*( 1) H 8 0.00077 1.25664 198. RY*( 2) H 8 0.00018 1.95161 199. RY*( 3) H 8 0.00015 2.14578 200. RY*( 4) H 8 0.00005 2.58478 201. RY*( 5) H 8 0.00005 2.55282 202. RY*( 1) H 9 0.00055 1.12501 203. RY*( 2) H 9 0.00019 1.91709 204. RY*( 3) H 9 0.00017 2.15628 205. RY*( 4) H 9 0.00005 2.58351 206. RY*( 5) H 9 0.00004 2.61615 207. RY*( 1) H 10 0.00041 1.18265 208. RY*( 2) H 10 0.00019 1.91467 209. RY*( 3) H 10 0.00016 2.14013 210. RY*( 4) H 10 0.00005 2.54723 211. RY*( 5) H 10 0.00003 2.61071 212. RY*( 1) H 11 0.00055 1.12501 213. RY*( 2) H 11 0.00019 1.91709 214. RY*( 3) H 11 0.00017 2.15628 215. RY*( 4) H 11 0.00005 2.58351 216. RY*( 5) H 11 0.00004 2.61615 217. RY*( 1) H 12 0.00077 1.25664 218. RY*( 2) H 12 0.00018 1.95161 219. RY*( 3) H 12 0.00015 2.14578 220. RY*( 4) H 12 0.00005 2.58478 221. RY*( 5) H 12 0.00005 2.55282 222. RY*( 1)Br 13 0.00141 0.50789 223. RY*( 2)Br 13 0.00135 0.60029 224. RY*( 3)Br 13 0.00114 0.61801 225. RY*( 4)Br 13 0.00011 0.39995 226. RY*( 5)Br 13 0.00009 0.44686 227. RY*( 6)Br 13 0.00005 1.14365 228. RY*( 7)Br 13 0.00003 0.55643 229. RY*( 8)Br 13 0.00002 1.24800 230. RY*( 9)Br 13 0.00002 0.72388 231. RY*( 10)Br 13 0.00001 0.71180 232. RY*( 11)Br 13 0.00000 95.56723 233. RY*( 12)Br 13 0.00000 965.14312 234. RY*( 13)Br 13 0.00000 3.32690 235. RY*( 14)Br 13 0.00000 11.04131 236. RY*( 15)Br 13 0.00000 284.83581 237. RY*( 16)Br 13 0.00000 1.10176 238. RY*( 17)Br 13 0.00000 13.85179 239. RY*( 18)Br 13 0.00000 3.44181 240. RY*( 19)Br 13 0.00000 10.95195 241. RY*( 20)Br 13 0.00000 284.83105 242. RY*( 21)Br 13 0.00000 284.77113 243. RY*( 22)Br 13 0.00000 2.11955 244. RY*( 23)Br 13 0.00000 5.84376 245. RY*( 24)Br 13 0.00000 3.59665 246. RY*( 25)Br 13 0.00000 1.87679 247. RY*( 26)Br 13 0.00000 5.91541 248. RY*( 27)Br 13 0.00000 10.65796 249. RY*( 28)Br 13 0.00000 2.01819 250. RY*( 29)Br 13 0.00000 5.91578 251. RY*( 30)Br 13 0.00001 0.47221 252. RY*( 31)Br 13 0.00000 2.20731 253. RY*( 32)Br 13 0.00000 5.81930 254. RY*( 33)Br 13 0.00001 0.58223 255. RY*( 34)Br 13 0.00000 2.12176 256. RY*( 35)Br 13 0.00000 5.85941 257. RY*( 1) H 14 0.00122 0.78053 258. RY*( 2) H 14 0.00018 2.33027 259. RY*( 3) H 14 0.00012 1.94392 260. RY*( 4) H 14 0.00008 2.10135 261. RY*( 5) H 14 0.00004 2.55930 262. RY*( 1) H 15 0.00122 0.78053 263. RY*( 2) H 15 0.00018 2.33027 264. RY*( 3) H 15 0.00012 1.94392 265. RY*( 4) H 15 0.00008 2.10135 266. RY*( 5) H 15 0.00004 2.55930 267. BD*( 1) C 1 - C 2 0.02379 0.41661 268. BD*( 1) C 1 -Br 13 0.06060 0.01891 269. BD*( 1) C 1 - H 14 0.01257 0.39669 270. BD*( 1) C 1 - H 15 0.01257 0.39669 271. BD*( 1) C 2 - C 3 0.02532 0.55616 272. BD*( 1) C 2 - C 7 0.02537 0.55606 273. BD*( 2) C 2 - C 7 0.36657 0.02290 275(v),280(v),268(v),177(g) 270(v) 274. BD*( 1) C 3 - C 4 0.01481 0.56687 275. BD*( 2) C 3 - C 4 0.31465 0.02328 273(v),280(v),111(g),90(g) 276. BD*( 1) C 3 - H 12 0.01381 0.43085 277. BD*( 1) C 4 - C 5 0.01614 0.56407 278. BD*( 1) C 4 - H 11 0.01366 0.43403 279. BD*( 1) C 5 - C 6 0.01614 0.56407 280. BD*( 2) C 5 - C 6 0.32789 0.02250 273(v),275(v),155(g),133(g) 170(g),151(g) 281. BD*( 1) C 5 - H 10 0.01367 0.43623 282. BD*( 1) C 6 - C 7 0.01481 0.56687 283. BD*( 1) C 6 - H 9 0.01367 0.43403 284. BD*( 1) C 7 - H 8 0.01381 0.43085 ------------------------------- Total Lewis 82.59579 ( 98.3283%) Valence non-Lewis 1.29984 ( 1.5474%) Rydberg non-Lewis 0.10437 ( 0.1243%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H7Br1\ESSELMAN\16-Feb-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM, Solvent=Acetonitrile)\\C7H7Cl benzyl bromide (acetonitrile)\\0,1\C\C,1 ,1.485463182\C,2,1.39823458,1,120.4870001\C,3,1.390029077,2,120.512257 4,1,-178.9417027,0\C,4,1.392861961,3,120.0589817,2,0.03678496,0\C,5,1. 392861961,4,119.8437318,3,0.16984171,0\C,2,1.39823458,3,119.0131313,4, -0.2402384,0\H,7,1.084231979,2,119.594769,3,-179.6509148,0\H,6,1.08333 4725,7,119.8382951,2,-179.7929044,0\H,5,1.083366112,4,120.0778689,3,17 9.9051146,0\H,4,1.083334725,5,120.1022728,6,-179.5856289,0\H,3,1.08423 1979,4,119.8928842,5,-179.8540441,0\Br,1,2.032011746,2,111.9554728,3,- 90.65888659,0\H,1,1.084240659,2,113.4450608,3,25.45774954,0\H,1,1.0842 40659,2,113.4450608,3,153.2244773,0\\Version=ES64L-G16RevC.01\State=1- A'\HF=-2845.1913261\RMSD=2.706e-09\Dipole=0.011934,-1.0377173,0.708683 4\Quadrupole=2.7551735,-3.7426852,0.9875117,0.0747369,-0.0251094,2.183 3755\PG=CS [SG(C3H1Br1),X(C4H6)]\\@ The archive entry for this job was punched. THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 2 minutes 15.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 16 06:24:59 2025.