Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199617/Gau-616328.inp" -scrdir="/scratch/webmo-1704971/199617/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 616329. 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 21-Jan-2025 ****************************************** ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------------------- C6H7NBr(+1) para-bromoarenium cation aniline -------------------------------------------- Symbolic Z-matrix: Charge = 1 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 N 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Br 1 B14 2 A13 3 D12 0 Variables: B1 1.47701 B2 1.34386 B3 1.43959 B4 1.43959 B5 1.47701 B6 1.08304 B7 1.08349 B8 1.31677 B9 1.01184 B10 1.01184 B11 1.08349 B12 1.08304 B13 1.09171 B14 2.00985 A1 122.02856 A2 119.95288 A3 120.28186 A4 115.73596 A5 117.36377 A6 121.02709 A7 119.85906 A8 121.55224 A9 121.55224 A10 119.01932 A11 117.36377 A12 111.66887 A13 107.09339 D1 -0.19749 D2 -0.94953 D3 1.26017 D4 179.01549 D5 -179.49474 D6 -179.01026 D7 179.80071 D8 0.15924 D9 179.35207 D10 -179.01549 D11 130.50204 D12 -118.05486 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 1.477013 3 6 0 1.139304 0.000000 2.189719 4 6 0 2.410167 -0.004299 1.513466 5 6 0 2.467058 -0.029207 0.075213 6 6 0 1.330178 -0.029261 -0.641355 7 1 0 1.360634 -0.046461 -1.723826 8 1 0 3.434536 -0.042718 -0.412378 9 7 0 3.525313 0.015434 2.213422 10 1 0 3.515200 0.036151 3.224996 11 1 0 4.432187 0.015980 1.764654 12 1 0 1.120386 0.008188 3.273009 13 1 0 -0.961839 0.004628 1.974817 14 1 0 -0.658931 -0.771454 -0.403104 15 35 0 -0.903512 1.695341 -0.590756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477013 0.000000 3 C 2.468377 1.343862 0.000000 4 C 2.845962 2.410446 1.439593 0.000000 5 C 2.468377 2.837652 2.496982 1.439593 0.000000 6 C 1.477013 2.501542 2.837652 2.410446 1.343862 7 H 2.196602 3.478340 3.920074 3.403432 2.112110 8 H 3.459468 3.920161 3.469989 2.181670 1.083486 9 N 4.162608 3.601440 2.386176 1.316768 2.386176 10 H 4.770591 3.925988 2.591908 2.037663 3.320242 11 H 4.770591 4.441539 3.320242 2.037663 2.591908 12 H 3.459468 2.116822 1.083486 2.181670 3.469989 13 H 2.196602 1.083035 2.112110 3.403432 3.920074 14 H 1.091707 2.136392 3.248311 3.698801 3.248311 15 Br 2.009852 2.822442 3.844258 4.277498 3.844258 6 7 8 9 10 6 C 0.000000 7 H 1.083035 0.000000 8 H 2.116822 2.453768 0.000000 9 N 3.601440 4.493505 2.628012 0.000000 10 H 4.441539 5.398131 3.639123 1.011837 0.000000 11 H 3.925988 4.648421 2.395458 1.011837 1.724492 12 H 3.920161 5.002905 4.352006 2.628012 2.395458 13 H 3.478340 4.367660 5.002905 4.493505 4.648421 14 H 2.136392 2.519636 4.157838 4.997329 5.589159 15 Br 2.822442 3.073122 4.676679 5.504543 6.069422 11 12 13 14 15 11 H 0.000000 12 H 3.639123 0.000000 13 H 5.398131 2.453768 0.000000 14 H 5.589159 4.157838 2.519636 0.000000 15 Br 6.069422 4.676679 3.073122 2.485982 0.000000 Stoichiometry C6H7BrN(1+) Framework group CS[SG(C2HBrN),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 0.685594 -0.680908 -0.000000 2 6 0 0.700241 0.104537 1.250771 3 6 0 0.700241 1.448397 1.248491 4 6 0 0.689950 2.165051 0.000000 5 6 0 0.700241 1.448397 -1.248491 6 6 0 0.700241 0.104537 -1.250771 7 1 0 0.706517 -0.445306 -2.183830 8 1 0 0.702914 2.008447 -2.176003 9 7 0 0.670242 3.481672 0.000000 10 1 0 0.659620 4.011042 0.862246 11 1 0 0.659620 4.011042 -0.862246 12 1 0 0.702914 2.008447 2.176003 13 1 0 0.706517 -0.445306 2.183830 14 1 0 1.457085 -1.453323 -0.000000 15 35 0 -1.009884 -1.760195 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7777015 0.7308470 0.6747917 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 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 **** 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 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 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 **** 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 545.7456507835 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. One-electron integrals computed using PRISM. NBasis= 284 RedAO= T EigKep= 2.87D-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. SCF Done: E(RB3LYP) = -2861.57072632 A.U. after 13 cycles NFock= 13 Conv=0.49D-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 -- -482.96733 -62.62128 -56.44180 -56.43691 -56.43680 Alpha occ. eigenvalues -- -14.56465 -10.45970 -10.41339 -10.38876 -10.38876 Alpha occ. eigenvalues -- -10.37372 -10.37372 -8.83945 -6.67246 -6.65698 Alpha occ. eigenvalues -- -6.65656 -2.78219 -2.77801 -2.77767 -2.76539 Alpha occ. eigenvalues -- -2.76538 -1.16827 -1.05565 -0.96695 -0.96307 Alpha occ. eigenvalues -- -0.89264 -0.82506 -0.82168 -0.74555 -0.73734 Alpha occ. eigenvalues -- -0.69257 -0.64410 -0.63089 -0.63079 -0.61798 Alpha occ. eigenvalues -- -0.59167 -0.55417 -0.54070 -0.47553 -0.46715 Alpha occ. eigenvalues -- -0.43320 -0.43165 Alpha virt. eigenvalues -- -0.28632 -0.19906 -0.17589 -0.15038 -0.12541 Alpha virt. eigenvalues -- -0.12135 -0.09938 -0.09158 -0.08558 -0.08399 Alpha virt. eigenvalues -- -0.07591 -0.06156 -0.05884 -0.04922 -0.04914 Alpha virt. eigenvalues -- -0.03050 -0.02615 -0.02037 -0.01565 -0.01163 Alpha virt. eigenvalues -- -0.00344 -0.00243 0.00840 0.01142 0.01788 Alpha virt. eigenvalues -- 0.02835 0.02967 0.03792 0.04970 0.05170 Alpha virt. eigenvalues -- 0.05855 0.05968 0.06690 0.07254 0.08690 Alpha virt. eigenvalues -- 0.08765 0.08991 0.09858 0.10539 0.10961 Alpha virt. eigenvalues -- 0.11310 0.12640 0.13755 0.16065 0.16736 Alpha virt. eigenvalues -- 0.16842 0.18211 0.19679 0.21042 0.22219 Alpha virt. eigenvalues -- 0.23729 0.24859 0.26824 0.28247 0.28518 Alpha virt. eigenvalues -- 0.29126 0.31465 0.32535 0.33697 0.33867 Alpha virt. eigenvalues -- 0.34811 0.35450 0.35678 0.37799 0.38771 Alpha virt. eigenvalues -- 0.38906 0.42189 0.43195 0.44090 0.45782 Alpha virt. eigenvalues -- 0.46511 0.47784 0.47937 0.49324 0.49622 Alpha virt. eigenvalues -- 0.51274 0.51701 0.52478 0.55386 0.55968 Alpha virt. eigenvalues -- 0.56089 0.58051 0.58656 0.59551 0.61250 Alpha virt. eigenvalues -- 0.62019 0.62259 0.64197 0.65569 0.66103 Alpha virt. eigenvalues -- 0.66668 0.67508 0.68467 0.68837 0.75055 Alpha virt. eigenvalues -- 0.75641 0.80317 0.84274 0.88905 0.91524 Alpha virt. eigenvalues -- 0.92739 0.93488 0.97611 0.98427 1.01479 Alpha virt. eigenvalues -- 1.03779 1.06708 1.07866 1.08663 1.11625 Alpha virt. eigenvalues -- 1.11982 1.13497 1.14772 1.15733 1.15986 Alpha virt. eigenvalues -- 1.23840 1.23847 1.27596 1.28876 1.34073 Alpha virt. eigenvalues -- 1.34710 1.36761 1.37140 1.41694 1.47213 Alpha virt. eigenvalues -- 1.53652 1.54694 1.57124 1.58312 1.62649 Alpha virt. eigenvalues -- 1.65547 1.68851 1.71410 1.72712 1.73864 Alpha virt. eigenvalues -- 1.75250 1.75441 1.78351 1.82133 1.85771 Alpha virt. eigenvalues -- 1.86764 1.90270 1.93347 1.97208 1.99219 Alpha virt. eigenvalues -- 2.00966 2.03979 2.09548 2.14504 2.17501 Alpha virt. eigenvalues -- 2.18587 2.30215 2.30987 2.42858 2.43857 Alpha virt. eigenvalues -- 2.44669 2.45692 2.56171 2.56983 2.59092 Alpha virt. eigenvalues -- 2.59420 2.62384 2.64937 2.67640 2.69210 Alpha virt. eigenvalues -- 2.71546 2.73936 2.78458 2.78492 2.83667 Alpha virt. eigenvalues -- 2.90155 2.91158 2.96746 2.97048 3.00214 Alpha virt. eigenvalues -- 3.03750 3.09266 3.10253 3.12351 3.16141 Alpha virt. eigenvalues -- 3.18278 3.22354 3.22600 3.23931 3.29686 Alpha virt. eigenvalues -- 3.30209 3.33615 3.34007 3.36979 3.38906 Alpha virt. eigenvalues -- 3.41722 3.42695 3.42698 3.44860 3.50963 Alpha virt. eigenvalues -- 3.51098 3.54529 3.56168 3.59459 3.59672 Alpha virt. eigenvalues -- 3.63068 3.67407 3.69278 3.71281 3.75098 Alpha virt. eigenvalues -- 3.76385 3.78959 3.84011 4.06291 4.31244 Alpha virt. eigenvalues -- 4.31690 4.47165 4.59297 4.62359 4.72451 Alpha virt. eigenvalues -- 4.73020 4.82250 4.96065 4.99748 5.23894 Alpha virt. eigenvalues -- 5.39753 6.08063 6.08275 6.16947 6.17815 Alpha virt. eigenvalues -- 6.23219 6.73206 7.43123 7.45126 7.60258 Alpha virt. eigenvalues -- 23.51476 23.70587 23.73933 23.80438 23.90347 Alpha virt. eigenvalues -- 24.07689 35.49309 47.93455 289.63520 289.65466 Alpha virt. eigenvalues -- 289.835891020.76516 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 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0.00000 -0.00002 0.00000 21 6D+2 0.00000 0.00003 0.00000 0.00000 -0.00001 22 6D-2 0.00000 0.00003 0.00002 0.00000 0.00001 23 7D 0 -0.00001 -0.00010 -0.00011 0.00000 0.00012 24 7D+1 0.00000 0.00000 0.00000 -0.00018 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00013 0.00000 26 7D+2 -0.00001 -0.00013 0.00007 0.00000 0.00010 27 7D-2 -0.00001 -0.00009 0.00025 0.00000 -0.00004 28 2 C 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 29 2S 0.00000 0.00001 -0.00000 0.00001 0.00000 30 2PX -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 31 2PY -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 32 2PZ -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 33 3S -0.00000 -0.00004 0.00017 -0.00002 0.00001 34 3PX 0.00000 0.00005 0.00006 0.00006 0.00001 35 3PY 0.00001 0.00014 0.00010 0.00007 0.00004 36 3PZ 0.00000 0.00004 0.00006 0.00008 0.00002 37 4S 0.00010 0.00142 -0.00156 -0.00024 -0.00074 38 4PX -0.00000 -0.00004 0.00029 0.00006 0.00016 39 4PY 0.00003 0.00046 0.00009 0.00042 -0.00032 40 4PZ -0.00003 -0.00043 0.00088 0.00023 0.00020 41 5S -0.00112 -0.01582 -0.00665 -0.00078 -0.00485 42 5PX 0.00003 0.00045 0.00009 0.00019 0.00022 43 5PY 0.00000 0.00001 -0.00008 -0.00200 -0.00011 44 5PZ 0.00023 0.00320 0.00138 -0.00013 0.00087 45 6D 0 0.00000 0.00000 0.00002 0.00000 -0.00000 46 6D+1 -0.00000 -0.00001 0.00001 -0.00001 0.00001 47 6D-1 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 48 6D+2 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 49 6D-2 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 50 7D 0 -0.00001 -0.00008 -0.00005 -0.00000 0.00005 51 7D+1 -0.00000 -0.00001 -0.00010 -0.00004 -0.00006 52 7D-1 0.00001 0.00019 -0.00004 0.00004 -0.00008 53 7D+2 -0.00000 -0.00006 0.00011 0.00000 0.00001 54 7D-2 0.00001 0.00013 0.00003 -0.00005 0.00002 55 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 56 2S -0.00000 -0.00001 -0.00000 -0.00000 0.00000 57 2PX 0.00000 0.00002 0.00001 0.00000 0.00001 58 2PY 0.00000 0.00000 0.00001 -0.00000 0.00000 59 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 3S 0.00001 0.00010 0.00004 0.00006 0.00000 61 3PX -0.00001 -0.00007 -0.00004 0.00000 -0.00003 62 3PY -0.00000 -0.00001 -0.00006 0.00002 -0.00001 63 3PZ 0.00000 0.00001 -0.00000 -0.00005 -0.00002 64 4S -0.00017 -0.00231 0.00037 -0.00046 0.00063 65 4PX 0.00001 0.00008 -0.00004 0.00000 -0.00002 66 4PY 0.00004 0.00061 -0.00003 0.00014 -0.00024 67 4PZ 0.00007 0.00097 -0.00022 0.00001 -0.00005 68 5S 0.00070 0.00990 0.00409 0.00483 0.00416 69 5PX -0.00002 -0.00027 -0.00013 -0.00016 -0.00024 70 5PY -0.00006 -0.00085 -0.00023 -0.00065 -0.00051 71 5PZ -0.00013 -0.00182 -0.00079 -0.00029 -0.00070 72 6D 0 -0.00000 -0.00000 -0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00001 0.00001 0.00000 0.00000 74 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 75 6D+2 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 76 6D-2 0.00000 0.00001 0.00000 -0.00000 0.00000 77 7D 0 0.00001 0.00008 0.00004 0.00001 -0.00006 78 7D+1 -0.00000 -0.00003 -0.00002 0.00000 -0.00000 79 7D-1 0.00001 0.00017 0.00001 0.00005 -0.00009 80 7D+2 0.00001 0.00018 0.00004 0.00006 -0.00002 81 7D-2 0.00000 0.00002 0.00002 0.00000 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 0.00001 0.00001 0.00000 0.00000 85 2PY -0.00000 -0.00000 -0.00001 0.00000 -0.00000 86 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 87 3S -0.00001 -0.00011 -0.00006 0.00000 -0.00001 88 3PX -0.00000 -0.00002 -0.00003 0.00000 -0.00001 89 3PY 0.00000 0.00004 0.00011 0.00000 0.00002 90 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 91 4S 0.00021 0.00287 0.00028 0.00000 0.00017 92 4PX -0.00000 -0.00003 0.00002 0.00000 -0.00001 93 4PY -0.00006 -0.00080 0.00024 0.00000 0.00034 94 4PZ 0.00000 0.00000 0.00000 0.00011 0.00000 95 5S -0.00077 -0.01085 -0.00503 0.00000 -0.00361 96 5PX 0.00003 0.00043 0.00020 0.00000 0.00029 97 5PY 0.00018 0.00260 0.00114 0.00000 0.00104 98 5PZ 0.00000 0.00000 0.00000 -0.00039 0.00000 99 6D 0 -0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 103 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 104 7D 0 0.00002 0.00023 -0.00003 0.00000 -0.00013 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00007 0.00000 107 7D+2 -0.00001 -0.00008 -0.00013 0.00000 -0.00010 108 7D-2 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 109 5 C 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 110 2S -0.00000 -0.00001 -0.00000 0.00000 0.00000 111 2PX 0.00000 0.00002 0.00001 -0.00000 0.00001 112 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 113 2PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00000 114 3S 0.00001 0.00010 0.00004 -0.00006 0.00000 115 3PX -0.00001 -0.00007 -0.00004 -0.00000 -0.00003 116 3PY -0.00000 -0.00001 -0.00006 -0.00002 -0.00001 117 3PZ -0.00000 -0.00001 0.00000 -0.00005 0.00002 118 4S -0.00017 -0.00231 0.00037 0.00046 0.00063 119 4PX 0.00001 0.00008 -0.00004 -0.00000 -0.00002 120 4PY 0.00004 0.00061 -0.00003 -0.00014 -0.00024 121 4PZ -0.00007 -0.00097 0.00022 0.00001 0.00005 122 5S 0.00070 0.00990 0.00409 -0.00483 0.00416 123 5PX -0.00002 -0.00027 -0.00013 0.00016 -0.00024 124 5PY -0.00006 -0.00085 -0.00023 0.00065 -0.00051 125 5PZ 0.00013 0.00182 0.00079 -0.00029 0.00070 126 6D 0 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 127 6D+1 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 128 6D-1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 129 6D+2 -0.00000 -0.00001 -0.00000 0.00000 0.00000 130 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000 131 7D 0 0.00001 0.00008 0.00004 -0.00001 -0.00006 132 7D+1 0.00000 0.00003 0.00002 0.00000 0.00000 133 7D-1 -0.00001 -0.00017 -0.00001 0.00005 0.00009 134 7D+2 0.00001 0.00018 0.00004 -0.00006 -0.00002 135 7D-2 0.00000 0.00002 0.00002 -0.00000 0.00002 136 6 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 137 2S 0.00000 0.00001 -0.00000 -0.00001 0.00000 138 2PX -0.00000 -0.00001 -0.00002 0.00002 -0.00001 139 2PY -0.00000 -0.00001 -0.00002 0.00001 -0.00001 140 2PZ 0.00000 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272 18D-1 -0.00000 0.15850 273 18D+2 0.00000 0.00000 0.15969 274 18D-2 0.00000 0.00000 -0.00000 0.16059 275 19D 0 0.00000 0.00000 -0.00000 0.00000 0.00440 276 19D+1 0.02160 0.00000 0.00000 0.00000 0.00000 277 19D-1 0.00000 0.02147 0.00000 0.00000 0.00000 278 19D+2 0.00000 0.00000 0.02104 0.00000 0.00000 279 19D-2 0.00000 0.00000 0.00000 0.02016 -0.00000 280 20D 0 0.00000 0.00000 0.00000 -0.00000 0.00096 281 20D+1 0.00267 -0.00000 0.00000 0.00000 -0.00000 282 20D-1 -0.00000 0.00271 0.00000 0.00000 0.00000 283 20D+2 0.00000 0.00000 0.00299 0.00000 0.00000 284 20D-2 0.00000 0.00000 0.00000 0.00293 -0.00000 276 277 278 279 280 276 19D+1 0.00407 277 19D-1 -0.00000 0.00389 278 19D+2 0.00000 0.00000 0.00430 279 19D-2 0.00000 0.00000 -0.00000 0.00510 280 20D 0 -0.00000 0.00000 0.00000 -0.00000 0.00111 281 20D+1 0.00093 -0.00000 0.00000 0.00000 -0.00000 282 20D-1 -0.00000 0.00088 0.00000 0.00000 0.00000 283 20D+2 0.00000 0.00000 0.00118 -0.00000 0.00000 284 20D-2 0.00000 0.00000 -0.00000 0.00134 -0.00000 281 282 283 284 281 20D+1 0.00129 282 20D-1 -0.00000 0.00117 283 20D+2 0.00000 0.00000 0.00176 284 20D-2 0.00000 0.00000 -0.00000 0.00177 Gross orbital populations: 1 1 1 C 1S 1.10343 2 2S 0.88510 3 2PX 0.18189 4 2PY 0.21813 5 2PZ 0.22666 6 3S 0.76773 7 3PX 0.45722 8 3PY 0.50931 9 3PZ 0.52180 10 4S 0.43977 11 4PX 0.32003 12 4PY 0.25087 13 4PZ 0.20194 14 5S -0.14706 15 5PX -0.01642 16 5PY 0.02918 17 5PZ -0.05597 18 6D 0 0.00422 19 6D+1 0.00142 20 6D-1 0.00516 21 6D+2 0.00120 22 6D-2 0.00306 23 7D 0 0.04014 24 7D+1 0.03921 25 7D-1 0.02086 26 7D+2 0.02148 27 7D-2 0.02558 28 2 C 1S 1.10341 29 2S 0.88506 30 2PX 0.14898 31 2PY 0.25491 32 2PZ 0.23599 33 3S 0.79523 34 3PX 0.36642 35 3PY 0.54025 36 3PZ 0.52512 37 4S 0.37431 38 4PX 0.27838 39 4PY 0.15871 40 4PZ 0.20703 41 5S 0.06456 42 5PX -0.00137 43 5PY 0.01425 44 5PZ 0.02564 45 6D 0 0.00402 46 6D+1 0.00056 47 6D-1 0.00523 48 6D+2 0.00307 49 6D-2 0.00231 50 7D 0 0.01625 51 7D+1 0.00667 52 7D-1 0.03382 53 7D+2 0.00805 54 7D-2 0.02725 55 3 C 1S 1.10320 56 2S 0.88509 57 2PX 0.18486 58 2PY 0.24960 59 2PZ 0.22662 60 3S 0.77050 61 3PX 0.44800 62 3PY 0.52984 63 3PZ 0.50246 64 4S 0.41403 65 4PX 0.35018 66 4PY 0.20249 67 4PZ 0.19082 68 5S 0.13109 69 5PX 0.01860 70 5PY 0.04983 71 5PZ -0.03422 72 6D 0 0.00390 73 6D+1 0.00054 74 6D-1 0.00578 75 6D+2 0.00302 76 6D-2 0.00141 77 7D 0 0.00970 78 7D+1 0.00925 79 7D-1 0.02404 80 7D+2 0.00505 81 7D-2 0.01202 82 4 C 1S 1.10353 83 2S 0.88493 84 2PX 0.14029 85 2PY 0.23254 86 2PZ 0.25520 87 3S 0.80479 88 3PX 0.36034 89 3PY 0.51093 90 3PZ 0.57107 91 4S 0.26288 92 4PX 0.20820 93 4PY -0.01961 94 4PZ 0.10134 95 5S -0.05695 96 5PX 0.00569 97 5PY -0.02803 98 5PZ -0.29641 99 6D 0 0.00626 100 6D+1 0.00178 101 6D-1 0.00654 102 6D+2 0.00521 103 6D-2 0.00508 104 7D 0 0.02708 105 7D+1 0.02963 106 7D-1 0.04787 107 7D+2 0.01853 108 7D-2 0.04940 109 5 C 1S 1.10320 110 2S 0.88509 111 2PX 0.18486 112 2PY 0.24960 113 2PZ 0.22662 114 3S 0.77050 115 3PX 0.44800 116 3PY 0.52984 117 3PZ 0.50246 118 4S 0.41403 119 4PX 0.35018 120 4PY 0.20249 121 4PZ 0.19082 122 5S 0.13109 123 5PX 0.01860 124 5PY 0.04983 125 5PZ -0.03422 126 6D 0 0.00390 127 6D+1 0.00054 128 6D-1 0.00578 129 6D+2 0.00302 130 6D-2 0.00141 131 7D 0 0.00970 132 7D+1 0.00925 133 7D-1 0.02404 134 7D+2 0.00505 135 7D-2 0.01202 136 6 C 1S 1.10341 137 2S 0.88506 138 2PX 0.14898 139 2PY 0.25491 140 2PZ 0.23599 141 3S 0.79523 142 3PX 0.36642 143 3PY 0.54025 144 3PZ 0.52512 145 4S 0.37431 146 4PX 0.27838 147 4PY 0.15871 148 4PZ 0.20703 149 5S 0.06456 150 5PX -0.00137 151 5PY 0.01425 152 5PZ 0.02564 153 6D 0 0.00402 154 6D+1 0.00056 155 6D-1 0.00523 156 6D+2 0.00307 157 6D-2 0.00231 158 7D 0 0.01625 159 7D+1 0.00667 160 7D-1 0.03382 161 7D+2 0.00805 162 7D-2 0.02725 163 7 H 1S 0.27594 164 2S 0.49772 165 3S 0.03412 166 4PX 0.00491 167 4PY 0.00733 168 4PZ 0.01553 169 8 H 1S 0.27617 170 2S 0.51173 171 3S 0.05005 172 4PX 0.00625 173 4PY 0.00674 174 4PZ 0.01539 175 9 N 1S 1.09441 176 2S 0.89633 177 2PX 0.29767 178 2PY 0.26144 179 2PZ 0.26509 180 3S 0.85439 181 3PX 0.64806 182 3PY 0.58555 183 3PZ 0.57896 184 4S 0.61843 185 4PX 0.55310 186 4PY 0.27213 187 4PZ 0.29528 188 5S -0.00082 189 5PX 0.02893 190 5PY 0.00919 191 5PZ 0.11198 192 6D 0 0.00154 193 6D+1 0.00001 194 6D-1 0.00222 195 6D+2 0.00140 196 6D-2 0.00049 197 7D 0 0.00196 198 7D+1 0.00000 199 7D-1 0.01539 200 7D+2 0.00340 201 7D-2 0.00962 202 10 H 1S 0.26844 203 2S 0.41860 204 3S -0.02700 205 4PX 0.01288 206 4PY 0.01253 207 4PZ 0.02085 208 11 H 1S 0.26844 209 2S 0.41860 210 3S -0.02700 211 4PX 0.01288 212 4PY 0.01253 213 4PZ 0.02085 214 12 H 1S 0.27617 215 2S 0.51173 216 3S 0.05005 217 4PX 0.00625 218 4PY 0.00674 219 4PZ 0.01539 220 13 H 1S 0.27594 221 2S 0.49772 222 3S 0.03412 223 4PX 0.00491 224 4PY 0.00733 225 4PZ 0.01553 226 14 H 1S 0.27130 227 2S 0.48645 228 3S 0.01968 229 4PX 0.01063 230 4PY 0.01191 231 4PZ 0.00414 232 15 Br 1S 0.74785 233 2S 1.21093 234 3S 1.18992 235 4S 0.79269 236 5S 1.01460 237 6S 1.00901 238 7S 1.33855 239 8S 0.65652 240 9S 0.02066 241 9PX 0.00223 242 9PY 0.01430 243 9PZ 0.00651 244 10PX 0.15807 245 10PY 0.15834 246 10PZ 0.15852 247 11PX 1.83209 248 11PY 1.83197 249 11PZ 1.83188 250 12PX 1.59580 251 12PY 1.60595 252 12PZ 1.61329 253 13PX 0.37017 254 13PY 0.36115 255 13PZ 0.35444 256 14PX 0.25930 257 14PY 0.30245 258 14PZ 0.33467 259 15PX 0.77609 260 15PY 0.95032 261 15PZ 1.07468 262 16PX 0.28924 263 16PY 0.44530 264 16PZ 0.56969 265 17D 0 1.55110 266 17D+1 1.55028 267 17D-1 1.55095 268 17D+2 1.54978 269 17D-2 1.54996 270 18D 0 0.39867 271 18D+1 0.39943 272 18D-1 0.39910 273 18D+2 0.40046 274 18D-2 0.40088 275 19D 0 0.04660 276 19D+1 0.04585 277 19D-1 0.04520 278 19D+2 0.04593 279 19D-2 0.04714 280 20D 0 0.00946 281 20D+1 0.00916 282 20D-1 0.00894 283 20D+2 0.01425 284 20D-2 0.01540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.482070 0.044488 0.199245 -0.455025 0.199245 0.044488 2 C 0.044488 5.292369 0.185300 0.160746 -0.268938 0.249749 3 C 0.199245 0.185300 5.828858 -0.000640 -0.109815 -0.268938 4 C -0.455025 0.160746 -0.000640 5.534456 -0.000640 0.160746 5 C 0.199245 -0.268938 -0.109815 -0.000640 5.828858 0.185300 6 C 0.044488 0.249749 -0.268938 0.160746 0.185300 5.292369 7 H -0.047376 0.010524 0.002585 0.027570 -0.039796 0.403436 8 H 0.022702 -0.010993 -0.027005 -0.156675 0.518328 -0.001581 9 N 0.009092 0.044090 -0.036317 0.216036 -0.036317 0.044090 10 H 0.001150 0.000041 0.058222 -0.065568 -0.017731 -0.001017 11 H 0.001150 -0.001017 -0.017731 -0.065568 0.058222 0.000041 12 H 0.022702 -0.001581 0.518328 -0.156675 -0.027005 -0.010993 13 H -0.047376 0.403436 -0.039796 0.027570 0.002585 0.010524 14 H 0.428158 -0.039758 -0.002276 0.002296 -0.002276 -0.039758 15 Br 0.151250 0.015641 0.007668 0.009473 0.007668 0.015641 7 8 9 10 11 12 1 C -0.047376 0.022702 0.009092 0.001150 0.001150 0.022702 2 C 0.010524 -0.010993 0.044090 0.000041 -0.001017 -0.001581 3 C 0.002585 -0.027005 -0.036317 0.058222 -0.017731 0.518328 4 C 0.027570 -0.156675 0.216036 -0.065568 -0.065568 -0.156675 5 C -0.039796 0.518328 -0.036317 -0.017731 0.058222 -0.027005 6 C 0.403436 -0.001581 0.044090 -0.001017 0.000041 -0.010993 7 H 0.493642 -0.005520 -0.000609 0.000023 -0.000030 0.000052 8 H -0.005520 0.519304 0.003938 0.000113 0.004386 -0.000165 9 N -0.000609 0.003938 6.411165 0.374302 0.374302 0.003938 10 H 0.000023 0.000113 0.374302 0.359945 -0.007567 0.004386 11 H -0.000030 0.004386 0.374302 -0.007567 0.359945 0.000113 12 H 0.000052 -0.000165 0.003938 0.004386 0.000113 0.519304 13 H -0.000132 0.000052 -0.000609 -0.000030 0.000023 -0.005520 14 H -0.004641 -0.000280 0.000199 -0.000006 -0.000006 -0.000280 15 Br -0.004176 -0.000265 -0.001143 0.000033 0.000033 -0.000265 13 14 15 1 C -0.047376 0.428158 0.151250 2 C 0.403436 -0.039758 0.015641 3 C -0.039796 -0.002276 0.007668 4 C 0.027570 0.002296 0.009473 5 C 0.002585 -0.002276 0.007668 6 C 0.010524 -0.039758 0.015641 7 H -0.000132 -0.004641 -0.004176 8 H 0.000052 -0.000280 -0.000265 9 N -0.000609 0.000199 -0.001143 10 H -0.000030 -0.000006 0.000033 11 H 0.000023 -0.000006 0.000033 12 H -0.005520 -0.000280 -0.000265 13 H 0.493642 -0.004641 -0.004176 14 H -0.004641 0.508664 -0.041281 15 Br -0.004176 -0.041281 34.759626 Mulliken charges: 1 1 C -0.055961 2 C -0.084096 3 C -0.297689 4 C 0.761897 5 C -0.297689 6 C -0.084096 7 H 0.164450 8 H 0.133662 9 N -0.406156 10 H 0.293704 11 H 0.293704 12 H 0.133662 13 H 0.164450 14 H 0.195886 15 Br 0.084273 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139925 2 C 0.080354 3 C -0.164027 4 C 0.761897 5 C -0.164027 6 C 0.080354 9 N 0.181252 15 Br 0.084273 Electronic spatial extent (au): = 1558.7304 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6876 Y= 8.1129 Z= -0.0000 Tot= 8.9117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7331 YY= -19.0107 ZZ= -45.2988 XY= 5.8189 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7189 YY= 21.0035 ZZ= -5.2846 XY= 5.8189 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.2115 YYY= 94.7126 ZZZ= -0.0000 XYY= 11.7542 XXY= -22.7867 XXZ= -0.0000 XZZ= -0.1863 YZZ= 2.7201 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -289.5255 YYYY= -604.1353 ZZZZ= -265.7753 XXXY= -186.9217 XXXZ= -0.0000 YYYX= -84.8012 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -225.2532 XXZZ= -103.4326 YYZZ= -190.9433 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -52.9449 N-N= 5.457456507835D+02 E-N=-7.897401341719D+03 KE= 2.857536269565D+03 Symmetry A' KE= 2.397566968310D+03 Symmetry A" KE= 4.599693012550D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.967330 595.073873 2 O -62.621278 116.676998 3 O -56.441801 116.512095 4 O -56.436912 116.520968 5 O -56.436798 116.521319 6 O -14.564648 22.046789 7 O -10.459700 15.955835 8 O -10.413386 15.957969 9 O -10.388762 15.953201 10 O -10.388755 15.953379 11 O -10.373724 15.950807 12 O -10.373718 15.951080 13 O -8.839449 28.029750 14 O -6.672456 25.951154 15 O -6.656976 25.990069 16 O -6.656560 25.991200 17 O -2.782192 21.474392 18 O -2.778007 21.491469 19 O -2.777667 21.492593 20 O -2.765387 21.523828 21 O -2.765384 21.524016 22 O -1.168269 1.929117 23 O -1.055652 1.600607 24 O -0.966955 2.291805 25 O -0.963071 1.646443 26 O -0.892640 2.866156 27 O -0.825064 1.392803 28 O -0.821681 1.939451 29 O -0.745551 1.378491 30 O -0.737344 1.464297 31 O -0.692567 1.334337 32 O -0.644104 1.554831 33 O -0.630885 1.312100 34 O -0.630794 1.230037 35 O -0.617980 1.361865 36 O -0.591670 1.405850 37 O -0.554174 1.947894 38 O -0.540696 1.412640 39 O -0.475528 1.337403 40 O -0.467154 1.611192 41 O -0.433199 2.692179 42 O -0.431651 2.515854 43 V -0.286320 1.843925 44 V -0.199065 1.348081 45 V -0.175886 1.925815 46 V -0.150380 0.664472 47 V -0.125413 0.638118 48 V -0.121352 0.501942 49 V -0.099385 0.622319 50 V -0.091583 0.566527 51 V -0.085579 0.465843 52 V -0.083988 0.445675 53 V -0.075905 0.782351 54 V -0.061564 0.515053 55 V -0.058839 0.563272 56 V -0.049221 0.635566 57 V -0.049142 0.378793 58 V -0.030502 0.606284 59 V -0.026154 0.403437 60 V -0.020368 0.383851 61 V -0.015648 0.586841 62 V -0.011629 0.449055 63 V -0.003442 0.542419 64 V -0.002433 0.534630 65 V 0.008403 0.610629 66 V 0.011417 0.632917 67 V 0.017875 0.899406 68 V 0.028355 0.464696 69 V 0.029673 0.786928 70 V 0.037916 0.611984 71 V 0.049698 0.661085 72 V 0.051698 0.562711 73 V 0.058550 0.787855 74 V 0.059675 0.756826 75 V 0.066904 0.446165 76 V 0.072537 1.003339 77 V 0.086899 0.855639 78 V 0.087649 0.521904 79 V 0.089915 0.892788 80 V 0.098583 0.849802 81 V 0.105394 0.620135 82 V 0.109611 1.050395 83 V 0.113097 0.661537 84 V 0.126397 0.712330 85 V 0.137554 0.623391 86 V 0.160650 0.854574 87 V 0.167363 1.177237 88 V 0.168417 0.852413 89 V 0.182113 1.919742 90 V 0.196786 1.210318 91 V 0.210421 1.365494 92 V 0.222190 1.495114 93 V 0.237295 1.624503 94 V 0.248592 1.701727 95 V 0.268240 1.855501 96 V 0.282467 1.523825 97 V 0.285184 1.588957 98 V 0.291265 1.452022 99 V 0.314650 1.747749 100 V 0.325352 1.767413 101 V 0.336968 1.645386 102 V 0.338666 1.748189 103 V 0.348107 1.456869 104 V 0.354504 1.412211 105 V 0.356780 1.358420 106 V 0.377992 1.465536 107 V 0.387708 1.537710 108 V 0.389063 1.352955 109 V 0.421890 1.669623 110 V 0.431948 1.421828 111 V 0.440899 1.531239 112 V 0.457819 1.313460 113 V 0.465111 1.731530 114 V 0.477837 1.576972 115 V 0.479365 1.545436 116 V 0.493239 1.877104 117 V 0.496223 1.719384 118 V 0.512739 1.580491 119 V 0.517007 1.753813 120 V 0.524776 1.574807 121 V 0.553862 2.112010 122 V 0.559676 1.831084 123 V 0.560888 1.436712 124 V 0.580512 1.775977 125 V 0.586560 2.276341 126 V 0.595505 1.907937 127 V 0.612500 1.870156 128 V 0.620185 1.855683 129 V 0.622593 1.747531 130 V 0.641966 1.862562 131 V 0.655691 2.293401 132 V 0.661028 1.894450 133 V 0.666681 1.667105 134 V 0.675084 1.824913 135 V 0.684674 1.615448 136 V 0.688367 1.952650 137 V 0.750554 1.717736 138 V 0.756409 2.562764 139 V 0.803175 1.608266 140 V 0.842740 2.135394 141 V 0.889051 1.996002 142 V 0.915244 2.378824 143 V 0.927390 1.857744 144 V 0.934878 1.732683 145 V 0.976110 2.029725 146 V 0.984274 1.801514 147 V 1.014790 2.302628 148 V 1.037788 2.000789 149 V 1.067079 2.209326 150 V 1.078658 2.296582 151 V 1.086629 2.265023 152 V 1.116247 2.170899 153 V 1.119817 2.196600 154 V 1.134975 2.432671 155 V 1.147717 2.807411 156 V 1.157333 2.523328 157 V 1.159862 2.734160 158 V 1.238404 2.424693 159 V 1.238469 2.490834 160 V 1.275964 2.347339 161 V 1.288760 2.604591 162 V 1.340733 2.500860 163 V 1.347103 2.403105 164 V 1.367605 2.732208 165 V 1.371403 2.814834 166 V 1.416943 2.551344 167 V 1.472130 2.770814 168 V 1.536519 2.887094 169 V 1.546940 3.274084 170 V 1.571244 2.519990 171 V 1.583123 2.655410 172 V 1.626492 2.875965 173 V 1.655474 2.862052 174 V 1.688508 4.843027 175 V 1.714100 4.785438 176 V 1.727116 5.570266 177 V 1.738643 5.370271 178 V 1.752504 3.128199 179 V 1.754407 4.419177 180 V 1.783512 3.480400 181 V 1.821328 5.790716 182 V 1.857706 5.919587 183 V 1.867637 3.367260 184 V 1.902702 6.510158 185 V 1.933475 4.241465 186 V 1.972084 4.984243 187 V 1.992190 4.514135 188 V 2.009659 3.312345 189 V 2.039795 5.970150 190 V 2.095483 3.530564 191 V 2.145045 3.960421 192 V 2.175012 4.605563 193 V 2.185872 4.513406 194 V 2.302152 3.908183 195 V 2.309868 3.905474 196 V 2.428577 4.284425 197 V 2.438574 4.047043 198 V 2.446687 4.350068 199 V 2.456916 6.104828 200 V 2.561709 4.351420 201 V 2.569829 4.278072 202 V 2.590919 4.449868 203 V 2.594195 4.174039 204 V 2.623844 6.160134 205 V 2.649367 4.332096 206 V 2.676402 4.430475 207 V 2.692102 6.233205 208 V 2.715456 5.641087 209 V 2.739361 5.502712 210 V 2.784583 5.518757 211 V 2.784919 5.846128 212 V 2.836665 5.558358 213 V 2.901550 4.958171 214 V 2.911583 6.141111 215 V 2.967457 5.538478 216 V 2.970482 4.980307 217 V 3.002143 5.324209 218 V 3.037503 5.777318 219 V 3.092662 5.945151 220 V 3.102525 4.953504 221 V 3.123512 5.808162 222 V 3.161415 5.072713 223 V 3.182779 5.797846 224 V 3.223537 5.073933 225 V 3.226004 5.874213 226 V 3.239314 6.162347 227 V 3.296864 5.290134 228 V 3.302094 5.883847 229 V 3.336147 5.679911 230 V 3.340072 5.337719 231 V 3.369790 5.671699 232 V 3.389059 5.409986 233 V 3.417221 6.346171 234 V 3.426946 5.515303 235 V 3.426977 6.217919 236 V 3.448603 5.680111 237 V 3.509632 6.597683 238 V 3.510981 6.267978 239 V 3.545294 5.993196 240 V 3.561682 5.595491 241 V 3.594585 6.143554 242 V 3.596721 5.940764 243 V 3.630680 6.151153 244 V 3.674070 6.236869 245 V 3.692784 8.558311 246 V 3.712806 6.186813 247 V 3.750978 6.090218 248 V 3.763846 6.231756 249 V 3.789592 5.786375 250 V 3.840112 5.853150 251 V 4.062910 6.756850 252 V 4.312444 6.889159 253 V 4.316901 7.102853 254 V 4.471653 7.598386 255 V 4.592969 7.608044 256 V 4.623587 7.276765 257 V 4.724514 7.408286 258 V 4.730198 9.316301 259 V 4.822504 7.789699 260 V 4.960654 8.318008 261 V 4.997480 7.949065 262 V 5.238944 7.915466 263 V 5.397531 9.631406 264 V 6.080633 20.512281 265 V 6.082746 20.524065 266 V 6.169469 20.538669 267 V 6.178151 20.494787 268 V 6.232191 21.262654 269 V 6.732063 29.811015 270 V 7.431228 30.993897 271 V 7.451259 31.001141 272 V 7.602576 31.173736 273 V 23.514756 60.294119 274 V 23.705871 60.323685 275 V 23.739331 60.364377 276 V 23.804384 60.360464 277 V 23.903472 60.410106 278 V 24.076892 60.512001 279 V 35.493086 89.031200 280 V 47.934548 178.524132 281 V 289.635204 757.832738 282 V 289.654662 757.848707 283 V 289.835888 758.002748 284 V 1020.765161 2598.713480 Total kinetic energy from orbitals= 2.857536269565D+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: C6H7NBr(+1) para-bromoarenium cation aniline Storage needed: 243428 in NPA, 323754 in NBO ( 104856325 available) GSVD: LWork= 33846 too small for GESVD, short by 58415 words or 58415 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99898 -10.28139 2 C 1 S Val( 2S) 1.04290 -0.47095 3 C 1 S Ryd( 4S) 0.00211 0.93243 4 C 1 S Ryd( 3S) 0.00092 0.62598 5 C 1 S Ryd( 5S) 0.00001 23.16870 6 C 1 px Val( 2p) 1.07245 -0.34735 7 C 1 px Ryd( 4p) 0.00186 0.50598 8 C 1 px Ryd( 3p) 0.00051 0.37834 9 C 1 px Ryd( 5p) 0.00007 2.64744 10 C 1 py Val( 2p) 1.12747 -0.32442 11 C 1 py Ryd( 4p) 0.00636 0.49454 12 C 1 py Ryd( 3p) 0.00045 0.38003 13 C 1 py Ryd( 5p) 0.00010 3.09327 14 C 1 pz Val( 2p) 1.07114 -0.29953 15 C 1 pz Ryd( 4p) 0.00591 0.46403 16 C 1 pz Ryd( 3p) 0.00024 0.36593 17 C 1 pz Ryd( 5p) 0.00014 3.26639 18 C 1 dxy Ryd( 3d) 0.00324 0.97129 19 C 1 dxy Ryd( 4d) 0.00015 3.38757 20 C 1 dxz Ryd( 3d) 0.00169 0.82644 21 C 1 dxz Ryd( 4d) 0.00011 3.10069 22 C 1 dyz Ryd( 3d) 0.00185 1.34285 23 C 1 dyz Ryd( 4d) 0.00022 3.48483 24 C 1 dx2y2 Ryd( 3d) 0.00313 1.01407 25 C 1 dx2y2 Ryd( 4d) 0.00019 3.33133 26 C 1 dz2 Ryd( 3d) 0.00173 1.39747 27 C 1 dz2 Ryd( 4d) 0.00047 3.41843 28 C 2 S Cor( 1S) 1.99909 -10.23932 29 C 2 S Val( 2S) 0.96498 -0.37982 30 C 2 S Ryd( 3S) 0.00133 0.95736 31 C 2 S Ryd( 4S) 0.00020 1.02854 32 C 2 S Ryd( 5S) 0.00002 21.46288 33 C 2 px Val( 2p) 0.83244 -0.30064 34 C 2 px Ryd( 3p) 0.00223 0.34422 35 C 2 px Ryd( 4p) 0.00019 0.34863 36 C 2 px Ryd( 5p) 0.00003 2.49618 37 C 2 py Val( 2p) 1.08559 -0.24514 38 C 2 py Ryd( 4p) 0.00454 0.56708 39 C 2 py Ryd( 3p) 0.00050 0.34982 40 C 2 py Ryd( 5p) 0.00016 3.41020 41 C 2 pz Val( 2p) 1.13370 -0.25444 42 C 2 pz Ryd( 4p) 0.00608 0.71967 43 C 2 pz Ryd( 3p) 0.00036 0.29481 44 C 2 pz Ryd( 5p) 0.00011 3.26044 45 C 2 dxy Ryd( 3d) 0.00083 1.20222 46 C 2 dxy Ryd( 4d) 0.00011 2.89369 47 C 2 dxz Ryd( 3d) 0.00025 1.16683 48 C 2 dxz Ryd( 4d) 0.00016 2.85416 49 C 2 dyz Ryd( 3d) 0.00063 1.68877 50 C 2 dyz Ryd( 4d) 0.00058 3.38096 51 C 2 dx2y2 Ryd( 3d) 0.00155 1.78918 52 C 2 dx2y2 Ryd( 4d) 0.00017 3.19948 53 C 2 dz2 Ryd( 3d) 0.00143 1.56859 54 C 2 dz2 Ryd( 4d) 0.00020 3.28079 55 C 3 S Cor( 1S) 1.99898 -10.22644 56 C 3 S Val( 2S) 0.95252 -0.36650 57 C 3 S Ryd( 3S) 0.00215 0.74736 58 C 3 S Ryd( 4S) 0.00010 1.09269 59 C 3 S Ryd( 5S) 0.00002 21.44125 60 C 3 px Val( 2p) 1.04051 -0.30864 61 C 3 px Ryd( 4p) 0.00060 0.38775 62 C 3 px Ryd( 3p) 0.00022 0.17011 63 C 3 px Ryd( 5p) 0.00005 2.56203 64 C 3 py Val( 2p) 1.12498 -0.26865 65 C 3 py Ryd( 4p) 0.00562 0.87161 66 C 3 py Ryd( 3p) 0.00039 0.29113 67 C 3 py Ryd( 5p) 0.00016 3.18628 68 C 3 pz Val( 2p) 1.12375 -0.25743 69 C 3 pz Ryd( 4p) 0.00526 0.86943 70 C 3 pz Ryd( 3p) 0.00028 0.29037 71 C 3 pz Ryd( 5p) 0.00009 3.16423 72 C 3 dxy Ryd( 3d) 0.00047 1.09518 73 C 3 dxy Ryd( 4d) 0.00009 2.96666 74 C 3 dxz Ryd( 3d) 0.00051 1.03947 75 C 3 dxz Ryd( 4d) 0.00004 2.92489 76 C 3 dyz Ryd( 3d) 0.00103 1.77048 77 C 3 dyz Ryd( 4d) 0.00077 3.46911 78 C 3 dx2y2 Ryd( 3d) 0.00133 1.74634 79 C 3 dx2y2 Ryd( 4d) 0.00012 3.28079 80 C 3 dz2 Ryd( 3d) 0.00110 1.60678 81 C 3 dz2 Ryd( 4d) 0.00029 3.36118 82 C 4 S Cor( 1S) 1.99916 -10.31953 83 C 4 S Val( 2S) 0.86151 -0.36270 84 C 4 S Ryd( 3S) 0.00168 0.77953 85 C 4 S Ryd( 4S) 0.00016 7.17046 86 C 4 S Ryd( 5S) 0.00001 14.79382 87 C 4 px Val( 2p) 0.78081 -0.32431 88 C 4 px Ryd( 4p) 0.00014 0.44105 89 C 4 px Ryd( 3p) 0.00033 0.41293 90 C 4 px Ryd( 5p) 0.00005 2.24515 91 C 4 py Val( 2p) 0.90198 -0.24850 92 C 4 py Ryd( 4p) 0.00768 0.87514 93 C 4 py Ryd( 3p) 0.00035 0.60380 94 C 4 py Ryd( 5p) 0.00007 2.78802 95 C 4 pz Val( 2p) 1.09463 -0.27617 96 C 4 pz Ryd( 4p) 0.00455 1.18751 97 C 4 pz Ryd( 3p) 0.00054 0.42586 98 C 4 pz Ryd( 5p) 0.00010 2.53694 99 C 4 dxy Ryd( 3d) 0.00120 1.04623 100 C 4 dxy Ryd( 4d) 0.00032 3.07453 101 C 4 dxz Ryd( 3d) 0.00035 1.04011 102 C 4 dxz Ryd( 4d) 0.00015 3.11526 103 C 4 dyz Ryd( 3d) 0.00075 1.89946 104 C 4 dyz Ryd( 4d) 0.00121 3.52486 105 C 4 dx2y2 Ryd( 3d) 0.00080 1.39341 106 C 4 dx2y2 Ryd( 4d) 0.00038 3.46605 107 C 4 dz2 Ryd( 3d) 0.00137 1.89241 108 C 4 dz2 Ryd( 4d) 0.00084 3.38825 109 C 5 S Cor( 1S) 1.99898 -10.22644 110 C 5 S Val( 2S) 0.95252 -0.36650 111 C 5 S Ryd( 3S) 0.00215 0.74736 112 C 5 S Ryd( 4S) 0.00010 1.09269 113 C 5 S Ryd( 5S) 0.00002 21.44125 114 C 5 px Val( 2p) 1.04051 -0.30864 115 C 5 px Ryd( 4p) 0.00060 0.38775 116 C 5 px Ryd( 3p) 0.00022 0.17011 117 C 5 px Ryd( 5p) 0.00005 2.56203 118 C 5 py Val( 2p) 1.12498 -0.26865 119 C 5 py Ryd( 4p) 0.00562 0.87161 120 C 5 py Ryd( 3p) 0.00039 0.29113 121 C 5 py Ryd( 5p) 0.00016 3.18628 122 C 5 pz Val( 2p) 1.12375 -0.25743 123 C 5 pz Ryd( 4p) 0.00526 0.86943 124 C 5 pz Ryd( 3p) 0.00028 0.29037 125 C 5 pz Ryd( 5p) 0.00009 3.16423 126 C 5 dxy Ryd( 3d) 0.00047 1.09518 127 C 5 dxy Ryd( 4d) 0.00009 2.96666 128 C 5 dxz Ryd( 3d) 0.00051 1.03947 129 C 5 dxz Ryd( 4d) 0.00004 2.92489 130 C 5 dyz Ryd( 3d) 0.00103 1.77048 131 C 5 dyz Ryd( 4d) 0.00077 3.46911 132 C 5 dx2y2 Ryd( 3d) 0.00133 1.74634 133 C 5 dx2y2 Ryd( 4d) 0.00012 3.28079 134 C 5 dz2 Ryd( 3d) 0.00110 1.60678 135 C 5 dz2 Ryd( 4d) 0.00029 3.36118 136 C 6 S Cor( 1S) 1.99909 -10.23932 137 C 6 S Val( 2S) 0.96498 -0.37982 138 C 6 S Ryd( 3S) 0.00133 0.95736 139 C 6 S Ryd( 4S) 0.00020 1.02854 140 C 6 S Ryd( 5S) 0.00002 21.46288 141 C 6 px Val( 2p) 0.83244 -0.30064 142 C 6 px Ryd( 3p) 0.00223 0.34422 143 C 6 px Ryd( 4p) 0.00019 0.34863 144 C 6 px Ryd( 5p) 0.00003 2.49618 145 C 6 py Val( 2p) 1.08559 -0.24514 146 C 6 py Ryd( 4p) 0.00454 0.56708 147 C 6 py Ryd( 3p) 0.00050 0.34982 148 C 6 py Ryd( 5p) 0.00016 3.41020 149 C 6 pz Val( 2p) 1.13370 -0.25444 150 C 6 pz Ryd( 4p) 0.00608 0.71967 151 C 6 pz Ryd( 3p) 0.00036 0.29481 152 C 6 pz Ryd( 5p) 0.00011 3.26044 153 C 6 dxy Ryd( 3d) 0.00083 1.20222 154 C 6 dxy Ryd( 4d) 0.00011 2.89369 155 C 6 dxz Ryd( 3d) 0.00025 1.16683 156 C 6 dxz Ryd( 4d) 0.00016 2.85416 157 C 6 dyz Ryd( 3d) 0.00063 1.68877 158 C 6 dyz Ryd( 4d) 0.00058 3.38096 159 C 6 dx2y2 Ryd( 3d) 0.00155 1.78918 160 C 6 dx2y2 Ryd( 4d) 0.00017 3.19948 161 C 6 dz2 Ryd( 3d) 0.00143 1.56859 162 C 6 dz2 Ryd( 4d) 0.00020 3.28079 163 H 7 S Val( 1S) 0.75246 -0.11272 164 H 7 S Ryd( 2S) 0.00042 1.16298 165 H 7 S Ryd( 3S) 0.00015 1.52465 166 H 7 px Ryd( 2p) 0.00017 1.76376 167 H 7 py Ryd( 2p) 0.00011 2.44433 168 H 7 pz Ryd( 2p) 0.00035 2.64221 169 H 8 S Val( 1S) 0.75752 -0.13206 170 H 8 S Ryd( 2S) 0.00083 1.09534 171 H 8 S Ryd( 3S) 0.00013 1.56232 172 H 8 px Ryd( 2p) 0.00023 1.76873 173 H 8 py Ryd( 2p) 0.00013 2.50097 174 H 8 pz Ryd( 2p) 0.00037 2.62712 175 N 9 S Cor( 1S) 1.99933 -14.38523 176 N 9 S Val( 2S) 1.29013 -0.77282 177 N 9 S Ryd( 4S) 0.00032 1.03774 178 N 9 S Ryd( 3S) 0.00006 0.99046 179 N 9 S Ryd( 5S) 0.00000 35.08250 180 N 9 px Val( 2p) 1.56702 -0.46946 181 N 9 px Ryd( 3p) 0.00273 0.25162 182 N 9 px Ryd( 4p) 0.00004 0.45215 183 N 9 px Ryd( 5p) 0.00001 3.62181 184 N 9 py Val( 2p) 1.33844 -0.46659 185 N 9 py Ryd( 3p) 0.00171 0.35759 186 N 9 py Ryd( 4p) 0.00029 0.45301 187 N 9 py Ryd( 5p) 0.00008 4.50284 188 N 9 pz Val( 2p) 1.41850 -0.44756 189 N 9 pz Ryd( 4p) 0.00274 0.84962 190 N 9 pz Ryd( 3p) 0.00009 0.49700 191 N 9 pz Ryd( 5p) 0.00005 4.39701 192 N 9 dxy Ryd( 3d) 0.00075 1.20330 193 N 9 dxy Ryd( 4d) 0.00002 4.54789 194 N 9 dxz Ryd( 3d) 0.00015 0.96400 195 N 9 dxz Ryd( 4d) 0.00002 4.32422 196 N 9 dyz Ryd( 3d) 0.00120 1.55642 197 N 9 dyz Ryd( 4d) 0.00021 4.84271 198 N 9 dx2y2 Ryd( 3d) 0.00246 1.54802 199 N 9 dx2y2 Ryd( 4d) 0.00002 4.67395 200 N 9 dz2 Ryd( 3d) 0.00288 1.44650 201 N 9 dz2 Ryd( 4d) 0.00001 4.71036 202 H 10 S Val( 1S) 0.57548 -0.11162 203 H 10 S Ryd( 2S) 0.00073 1.29446 204 H 10 S Ryd( 3S) 0.00018 1.41999 205 H 10 px Ryd( 2p) 0.00053 1.69939 206 H 10 py Ryd( 2p) 0.00017 2.29362 207 H 10 pz Ryd( 2p) 0.00028 2.59292 208 H 11 S Val( 1S) 0.57548 -0.11162 209 H 11 S Ryd( 2S) 0.00073 1.29446 210 H 11 S Ryd( 3S) 0.00018 1.41999 211 H 11 px Ryd( 2p) 0.00053 1.69939 212 H 11 py Ryd( 2p) 0.00017 2.29362 213 H 11 pz Ryd( 2p) 0.00028 2.59292 214 H 12 S Val( 1S) 0.75752 -0.13206 215 H 12 S Ryd( 2S) 0.00083 1.09534 216 H 12 S Ryd( 3S) 0.00013 1.56232 217 H 12 px Ryd( 2p) 0.00023 1.76873 218 H 12 py Ryd( 2p) 0.00013 2.50097 219 H 12 pz Ryd( 2p) 0.00037 2.62712 220 H 13 S Val( 1S) 0.75246 -0.11272 221 H 13 S Ryd( 2S) 0.00042 1.16298 222 H 13 S Ryd( 3S) 0.00015 1.52465 223 H 13 px Ryd( 2p) 0.00017 1.76376 224 H 13 py Ryd( 2p) 0.00011 2.44433 225 H 13 pz Ryd( 2p) 0.00035 2.64221 226 H 14 S Val( 1S) 0.71206 -0.12332 227 H 14 S Ryd( 2S) 0.00116 0.54447 228 H 14 S Ryd( 3S) 0.00012 2.02552 229 H 14 px Ryd( 2p) 0.00025 2.25523 230 H 14 py Ryd( 2p) 0.00027 2.35837 231 H 14 pz Ryd( 2p) 0.00009 2.02673 232 Br 15 S Cor( 1S) 2.00000 -481.66925 233 Br 15 S Cor( 2S) 2.00000 -60.72362 234 Br 15 S Cor( 3S) 1.99986 -11.69630 235 Br 15 S Val( 4S) 1.90977 -1.16895 236 Br 15 S Ryd( 6S) 0.00165 0.98835 237 Br 15 S Ryd( 5S) 0.00027 0.23592 238 Br 15 S Ryd( 7S) 0.00000 14.98935 239 Br 15 S Ryd( 8S) 0.00000 95.35813 240 Br 15 S Ryd( 9S) 0.00000 964.48260 241 Br 15 px Cor( 2p) 2.00000 -56.19930 242 Br 15 px Cor( 3p) 1.99991 -6.90201 243 Br 15 px Val( 4p) 1.30491 -0.40109 244 Br 15 px Ryd( 6p) 0.00198 0.31314 245 Br 15 px Ryd( 5p) 0.00022 0.13767 246 Br 15 px Ryd( 7p) 0.00001 3.55198 247 Br 15 px Ryd( 8p) 0.00000 10.88054 248 Br 15 px Ryd( 9p) 0.00000 284.54020 249 Br 15 py Cor( 2p) 2.00000 -56.19744 250 Br 15 py Cor( 3p) 1.99995 -6.89704 251 Br 15 py Val( 4p) 1.69022 -0.42469 252 Br 15 py Ryd( 6p) 0.00128 0.34743 253 Br 15 py Ryd( 5p) 0.00011 0.16577 254 Br 15 py Ryd( 7p) 0.00001 3.44514 255 Br 15 py Ryd( 8p) 0.00000 10.92591 256 Br 15 py Ryd( 9p) 0.00000 284.53958 257 Br 15 pz Cor( 2p) 2.00000 -56.19608 258 Br 15 pz Cor( 3p) 1.99999 -6.89336 259 Br 15 pz Val( 4p) 1.95726 -0.43832 260 Br 15 pz Ryd( 6p) 0.00078 0.35170 261 Br 15 pz Ryd( 5p) 0.00011 0.15692 262 Br 15 pz Ryd( 7p) 0.00000 3.31877 263 Br 15 pz Ryd( 8p) 0.00000 10.96342 264 Br 15 pz Ryd( 9p) 0.00000 284.53739 265 Br 15 dxy Cor( 3d) 1.99984 -2.77742 266 Br 15 dxy Ryd( 4d) 0.00206 0.88607 267 Br 15 dxy Ryd( 5d) 0.00002 1.80751 268 Br 15 dxy Ryd( 6d) 0.00000 6.07794 269 Br 15 dxz Cor( 3d) 1.99997 -2.77405 270 Br 15 dxz Ryd( 4d) 0.00055 0.67235 271 Br 15 dxz Ryd( 5d) 0.00001 1.63888 272 Br 15 dxz Ryd( 6d) 0.00000 6.02992 273 Br 15 dyz Cor( 3d) 1.99997 -2.76919 274 Br 15 dyz Ryd( 4d) 0.00053 0.60069 275 Br 15 dyz Ryd( 5d) 0.00002 1.67908 276 Br 15 dyz Ryd( 6d) 0.00000 6.04207 277 Br 15 dx2y2 Cor( 3d) 1.99992 -2.77750 278 Br 15 dx2y2 Ryd( 4d) 0.00112 0.78509 279 Br 15 dx2y2 Ryd( 5d) 0.00002 1.77051 280 Br 15 dx2y2 Ryd( 6d) 0.00000 6.03785 281 Br 15 dz2 Cor( 3d) 1.99993 -2.76958 282 Br 15 dz2 Ryd( 4d) 0.00081 0.68117 283 Br 15 dz2 Ryd( 5d) 0.00003 1.61816 284 Br 15 dz2 Ryd( 6d) 0.00000 6.03463 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 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 N 9 Population inversion found on atom Br 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.34439 1.99898 4.31395 0.03146 6.34439 C 2 -0.03744 1.99909 4.01671 0.02164 6.03744 C 3 -0.26143 1.99898 4.24175 0.02070 6.26143 C 4 0.33889 1.99916 3.63893 0.02303 5.66111 C 5 -0.26143 1.99898 4.24175 0.02070 6.26143 C 6 -0.03744 1.99909 4.01671 0.02164 6.03744 H 7 0.24634 0.00000 0.75246 0.00120 0.75366 H 8 0.24079 0.00000 0.75752 0.00169 0.75921 N 9 -0.62926 1.99933 5.61408 0.01585 7.62926 H 10 0.42263 0.00000 0.57548 0.00189 0.57737 H 11 0.42263 0.00000 0.57548 0.00189 0.57737 H 12 0.24079 0.00000 0.75752 0.00169 0.75921 H 13 0.24634 0.00000 0.75246 0.00120 0.75366 H 14 0.28605 0.00000 0.71206 0.00189 0.71395 Br 15 0.12693 27.99932 6.86216 0.01159 34.87307 ======================================================================= * Total * 1.00000 41.99294 41.82902 0.17804 84.00000 Natural Population -------------------------------------------------------- Core 41.99294 ( 99.9832% of 42) Valence 41.82902 ( 99.5929% of 42) Natural Minimal Basis 83.82196 ( 99.7880% of 84) Natural Rydberg Basis 0.17804 ( 0.2120% of 84) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.27)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.96)2p( 3.05)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.29)4p( 0.01) C 4 [core]2S( 0.86)2p( 2.78)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.29)4p( 0.01) C 6 [core]2S( 0.96)2p( 3.05)4p( 0.01) H 7 1S( 0.75) H 8 1S( 0.76) N 9 [core]2S( 1.29)2p( 4.32)3d( 0.01) H 10 1S( 0.58) H 11 1S( 0.58) H 12 1S( 0.76) H 13 1S( 0.75) H 14 1S( 0.71) Br 15 [core]4S( 1.91)4p( 4.95)4d( 0.01) 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 81.56674 2.43326 21 16 0 5 2 3 0.73 2(2) 1.90 81.56674 2.43326 21 16 0 5 2 3 0.73 3(1) 1.80 81.56674 2.43326 21 16 0 5 2 3 0.73 4(2) 1.80 81.56674 2.43326 21 16 0 5 2 3 0.73 5(1) 1.70 83.06710 0.93290 21 18 0 3 0 1 0.16 6(2) 1.70 83.06710 0.93290 21 18 0 3 0 1 0.16 7(1) 1.60 83.06710 0.93290 21 18 0 3 0 1 0.16 8(2) 1.60 83.06710 0.93290 21 18 0 3 0 1 0.16 9(1) 1.50 82.67070 1.32930 21 17 0 4 0 1 0.44 10(2) 1.50 82.67070 1.32930 21 17 0 4 0 1 0.44 11(1) 1.70 83.06710 0.93290 21 18 0 3 0 1 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 41.99296 ( 99.983% of 42) Valence Lewis 41.07415 ( 97.796% of 42) ================== ============================ Total Lewis 83.06710 ( 98.889% of 84) ----------------------------------------------------- Valence non-Lewis 0.82431 ( 0.981% of 84) Rydberg non-Lewis 0.10859 ( 0.129% of 84) ================== ============================ Total non-Lewis 0.93290 ( 1.111% of 84) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98140) BD ( 1) C 1 - C 2 ( 51.38%) 0.7168* C 1 s( 30.94%)p 2.23( 68.92%)d 0.00( 0.14%) 0.0001 0.5560 0.0154 -0.0043 0.0002 -0.0107 -0.0124 -0.0001 -0.0015 0.4353 0.0128 -0.0007 0.0044 0.7060 -0.0265 -0.0034 0.0008 0.0020 -0.0012 -0.0056 0.0024 0.0264 0.0071 -0.0169 0.0016 0.0161 0.0060 ( 48.62%) 0.6973* C 2 s( 32.87%)p 2.04( 67.02%)d 0.00( 0.11%) 0.0000 0.5733 -0.0071 0.0011 -0.0007 -0.0098 -0.0024 -0.0013 -0.0001 -0.4403 0.0357 -0.0048 0.0018 -0.6889 -0.0087 -0.0126 0.0033 0.0005 -0.0000 -0.0003 0.0010 0.0130 0.0071 -0.0119 0.0031 0.0271 -0.0009 2. (1.98140) BD ( 1) C 1 - C 6 ( 51.38%) 0.7168* C 1 s( 30.94%)p 2.23( 68.92%)d 0.00( 0.14%) 0.0001 0.5560 0.0154 -0.0043 0.0002 -0.0107 -0.0124 -0.0001 -0.0015 0.4353 0.0128 -0.0007 0.0044 -0.7060 0.0265 0.0034 -0.0008 0.0020 -0.0012 0.0056 -0.0024 -0.0264 -0.0071 -0.0169 0.0016 0.0161 0.0060 ( 48.62%) 0.6973* C 6 s( 32.87%)p 2.04( 67.02%)d 0.00( 0.11%) 0.0000 0.5733 -0.0071 0.0011 -0.0007 -0.0098 -0.0024 -0.0013 -0.0001 -0.4403 0.0357 -0.0048 0.0018 0.6889 0.0087 0.0126 -0.0033 0.0005 -0.0000 0.0003 -0.0010 -0.0130 -0.0071 -0.0119 0.0031 0.0271 -0.0009 3. (1.94488) BD ( 1) C 1 - H 14 ( 64.14%) 0.8009* C 1 s( 23.63%)p 3.23( 76.27%)d 0.00( 0.10%) -0.0000 -0.4858 0.0036 -0.0179 0.0002 -0.6308 -0.0008 -0.0133 -0.0021 0.6037 0.0027 0.0119 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0264 0.0074 0.0000 -0.0000 -0.0000 0.0000 -0.0056 0.0010 0.0143 0.0068 ( 35.86%) 0.5988* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0037 -0.0005 0.0119 -0.0161 -0.0000 4. (1.91289) BD ( 1) C 1 -Br 15 ( 51.86%) 0.7201* C 1 s( 14.60%)p 5.83( 85.09%)d 0.02( 0.31%) -0.0002 0.3803 -0.0341 -0.0150 -0.0004 -0.7728 -0.0276 0.0136 0.0042 -0.5025 -0.0032 0.0120 0.0026 0.0000 0.0000 0.0000 -0.0000 0.0412 -0.0077 0.0000 -0.0000 -0.0000 0.0000 0.0274 -0.0050 -0.0238 -0.0010 ( 48.14%) 0.6939*Br 15 s( 8.49%)p10.74( 91.19%)d 0.04( 0.31%) 0.0000 0.0000 0.0006 0.2885 -0.0410 -0.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0007 0.8052 -0.0414 -0.0047 0.0015 0.0004 -0.0000 0.0000 0.0005 0.5111 -0.0248 -0.0047 -0.0006 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0441 -0.0018 0.0011 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 0.0211 -0.0001 0.0008 -0.0002 -0.0270 0.0021 -0.0007 5. (1.98010) BD ( 1) C 2 - C 3 ( 49.20%) 0.7014* C 2 s( 37.48%)p 1.66( 62.38%)d 0.00( 0.14%) 0.0000 0.6120 -0.0161 -0.0003 0.0013 -0.0116 -0.0003 -0.0001 0.0000 0.7883 -0.0167 0.0110 0.0030 0.0056 -0.0419 -0.0032 -0.0016 -0.0007 0.0000 0.0009 -0.0007 -0.0053 0.0011 -0.0346 -0.0017 -0.0095 -0.0086 ( 50.80%) 0.7128* C 3 s( 38.13%)p 1.62( 61.76%)d 0.00( 0.10%) -0.0000 0.6170 -0.0249 0.0019 -0.0002 -0.0114 -0.0006 -0.0004 -0.0002 -0.7845 0.0188 0.0104 -0.0014 0.0141 -0.0370 0.0035 -0.0007 0.0005 -0.0000 0.0005 -0.0002 0.0083 0.0000 -0.0286 -0.0058 -0.0018 -0.0111 6. (1.79172) BD ( 2) C 2 - C 3 ( 43.91%) 0.6627* C 2 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) -0.0002 0.0084 -0.0008 0.0019 0.0001 0.9992 0.0130 -0.0123 0.0041 0.0086 0.0010 -0.0000 0.0003 -0.0128 0.0022 -0.0012 0.0002 0.0270 0.0060 -0.0137 0.0055 -0.0012 0.0005 0.0009 -0.0006 -0.0010 0.0008 ( 56.09%) 0.7489* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0085 0.0023 0.0002 0.0002 0.9994 0.0126 0.0127 0.0057 -0.0081 -0.0005 -0.0003 0.0000 -0.0067 -0.0011 0.0002 -0.0004 -0.0168 -0.0060 -0.0189 0.0027 0.0003 0.0001 -0.0003 -0.0002 -0.0006 0.0003 7. (1.97634) BD ( 1) C 2 - H 13 ( 62.30%) 0.7893* C 2 s( 29.50%)p 2.39( 70.44%)d 0.00( 0.06%) -0.0004 0.5428 0.0182 -0.0006 -0.0005 0.0083 0.0002 0.0002 -0.0003 -0.4257 -0.0145 0.0034 0.0008 0.7230 0.0126 -0.0059 -0.0009 0.0006 -0.0007 0.0002 -0.0000 -0.0139 -0.0087 -0.0017 -0.0006 0.0169 0.0036 ( 37.70%) 0.6140* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0006 0.0007 0.0088 -0.0190 8. (1.97207) BD ( 1) C 3 - C 4 ( 48.24%) 0.6946* C 3 s( 31.97%)p 2.12( 67.86%)d 0.01( 0.16%) 0.0001 0.5654 -0.0030 -0.0025 0.0018 -0.0060 -0.0000 0.0001 0.0000 0.4323 -0.0327 -0.0037 -0.0041 -0.7002 -0.0095 0.0126 0.0004 -0.0001 -0.0001 0.0006 0.0000 -0.0185 -0.0089 -0.0188 0.0058 0.0289 0.0021 ( 51.76%) 0.7194* C 4 s( 35.07%)p 1.85( 64.88%)d 0.00( 0.04%) -0.0000 0.5921 0.0104 -0.0006 -0.0000 0.0061 0.0002 -0.0000 0.0001 -0.3850 -0.0262 0.0048 0.0002 0.7070 0.0032 -0.0063 -0.0024 -0.0001 0.0000 0.0001 0.0001 -0.0037 -0.0121 -0.0062 0.0018 0.0121 0.0085 9. (1.97571) BD ( 1) C 3 - H 12 ( 62.09%) 0.7879* C 3 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.04%) -0.0004 0.5451 0.0232 0.0003 -0.0013 0.0036 0.0002 0.0000 0.0000 0.4414 0.0192 0.0010 -0.0009 0.7118 0.0040 0.0049 -0.0032 -0.0003 0.0002 -0.0000 0.0000 0.0113 0.0105 -0.0092 0.0010 0.0088 0.0060 ( 37.91%) 0.6157* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0010 -0.0000 -0.0103 -0.0190 10. (1.97207) BD ( 1) C 4 - C 5 ( 51.76%) 0.7194* C 4 s( 35.07%)p 1.85( 64.88%)d 0.00( 0.04%) -0.0000 0.5921 0.0104 -0.0006 -0.0000 0.0061 0.0002 -0.0000 0.0001 -0.3850 -0.0262 0.0048 0.0002 -0.7070 -0.0032 0.0063 0.0024 -0.0001 0.0000 -0.0001 -0.0001 0.0037 0.0121 -0.0062 0.0018 0.0121 0.0085 ( 48.24%) 0.6946* C 5 s( 31.97%)p 2.12( 67.86%)d 0.01( 0.16%) 0.0001 0.5654 -0.0030 -0.0025 0.0018 -0.0060 -0.0000 0.0001 0.0000 0.4323 -0.0327 -0.0037 -0.0041 0.7002 0.0095 -0.0126 -0.0004 -0.0001 -0.0001 -0.0006 -0.0000 0.0185 0.0089 -0.0188 0.0058 0.0289 0.0021 11. (1.99268) BD ( 1) C 4 - N 9 ( 39.56%) 0.6289* C 4 s( 29.61%)p 2.37( 70.30%)d 0.00( 0.09%) 0.0000 0.5432 -0.0319 0.0013 -0.0002 -0.0002 0.0008 0.0004 -0.0000 0.8373 -0.0434 -0.0063 -0.0004 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0180 -0.0185 0.0013 -0.0157 ( 60.44%) 0.7774* N 9 s( 41.92%)p 1.38( 57.87%)d 0.00( 0.21%) 0.0000 0.6474 0.0080 -0.0037 0.0001 0.0237 -0.0000 -0.0001 0.0001 -0.7602 0.0112 0.0100 -0.0028 -0.0000 -0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0424 -0.0002 -0.0170 -0.0022 12. (1.96484) BD ( 2) C 4 - N 9 ( 25.08%) 0.5008* C 4 s( 0.01%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 -0.0070 0.0006 0.0004 0.0003 0.9989 0.0025 0.0236 0.0096 0.0049 0.0013 0.0011 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0320 0.0232 0.0000 0.0000 -0.0000 -0.0000 -0.0006 -0.0007 0.0002 0.0000 ( 74.92%) 0.8655* N 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0063 -0.0002 0.0002 0.0000 0.9993 0.0107 0.0051 0.0025 0.0258 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0225 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0011 0.0000 0.0002 0.0000 13. (1.98010) BD ( 1) C 5 - C 6 ( 50.80%) 0.7128* C 5 s( 38.13%)p 1.62( 61.76%)d 0.00( 0.10%) -0.0000 0.6170 -0.0249 0.0019 -0.0002 -0.0114 -0.0006 -0.0004 -0.0002 -0.7845 0.0188 0.0104 -0.0014 -0.0141 0.0370 -0.0035 0.0007 0.0005 -0.0000 -0.0005 0.0002 -0.0083 -0.0000 -0.0286 -0.0058 -0.0018 -0.0111 ( 49.20%) 0.7014* C 6 s( 37.48%)p 1.66( 62.38%)d 0.00( 0.14%) 0.0000 0.6120 -0.0161 -0.0003 0.0013 -0.0116 -0.0003 -0.0001 0.0000 0.7883 -0.0167 0.0110 0.0030 -0.0056 0.0419 0.0032 0.0016 -0.0007 0.0000 -0.0009 0.0007 0.0053 -0.0011 -0.0346 -0.0017 -0.0095 -0.0086 14. (1.79172) BD ( 2) C 5 - C 6 ( 56.09%) 0.7489* C 5 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0085 0.0023 0.0002 0.0002 0.9994 0.0126 0.0127 0.0057 -0.0081 -0.0005 -0.0003 0.0000 0.0067 0.0011 -0.0002 0.0004 -0.0168 -0.0060 0.0189 -0.0027 -0.0003 -0.0001 -0.0003 -0.0002 -0.0006 0.0003 ( 43.91%) 0.6627* C 6 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) -0.0002 0.0084 -0.0008 0.0019 0.0001 0.9992 0.0130 -0.0123 0.0041 0.0086 0.0010 -0.0000 0.0003 0.0128 -0.0022 0.0012 -0.0002 0.0270 0.0060 0.0137 -0.0055 0.0012 -0.0005 0.0009 -0.0006 -0.0010 0.0008 15. (1.97571) BD ( 1) C 5 - H 8 ( 62.09%) 0.7879* C 5 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.04%) 0.0004 -0.5451 -0.0232 -0.0003 0.0013 -0.0036 -0.0002 -0.0000 -0.0000 -0.4414 -0.0192 -0.0010 0.0009 0.7118 0.0040 0.0049 -0.0032 0.0003 -0.0002 -0.0000 0.0000 0.0113 0.0105 0.0092 -0.0010 -0.0088 -0.0060 ( 37.91%) 0.6157* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0010 0.0000 0.0103 -0.0190 16. (1.97634) BD ( 1) C 6 - H 7 ( 62.30%) 0.7893* C 6 s( 29.50%)p 2.39( 70.44%)d 0.00( 0.06%) 0.0004 -0.5428 -0.0182 0.0006 0.0005 -0.0083 -0.0002 -0.0002 0.0003 0.4257 0.0145 -0.0034 -0.0008 0.7230 0.0126 -0.0059 -0.0009 -0.0006 0.0007 0.0002 -0.0000 -0.0139 -0.0087 0.0017 0.0006 -0.0169 -0.0036 ( 37.70%) 0.6140* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0006 -0.0007 -0.0088 -0.0190 17. (1.98850) BD ( 1) N 9 - H 10 ( 71.39%) 0.8449* N 9 s( 28.94%)p 2.45( 70.94%)d 0.00( 0.13%) -0.0003 0.5379 -0.0042 0.0018 -0.0001 -0.0084 0.0004 -0.0001 0.0000 0.4574 -0.0217 0.0050 -0.0018 0.7068 0.0061 -0.0022 -0.0022 -0.0004 0.0000 -0.0005 -0.0001 0.0188 0.0043 -0.0077 0.0014 0.0289 -0.0014 ( 28.61%) 0.5349* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0033 0.0001 0.0003 -0.0087 -0.0190 18. (1.98850) BD ( 1) N 9 - H 11 ( 71.39%) 0.8449* N 9 s( 28.94%)p 2.45( 70.94%)d 0.00( 0.13%) -0.0003 0.5379 -0.0042 0.0018 -0.0001 -0.0084 0.0004 -0.0001 0.0000 0.4574 -0.0217 0.0050 -0.0018 -0.7068 -0.0061 0.0022 0.0022 -0.0004 0.0000 0.0005 0.0001 -0.0188 -0.0043 -0.0077 0.0014 0.0289 -0.0014 ( 28.61%) 0.5349* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0033 0.0001 0.0003 -0.0087 0.0190 19. (1.99899) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0002 -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. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0002 -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 21. (1.99898) CR ( 1) C 3 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 0.0001 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%) 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 23. (1.99898) CR ( 1) C 5 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 0.0001 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 24. (1.99910) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0002 -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. (1.99933) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 26. (2.00000) CR ( 1)Br 15 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 15 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. (1.99985) CR ( 3)Br 15 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 -0.0004 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 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 15 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. (1.99991) CR ( 5)Br 15 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 -0.0005 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 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 15 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. (1.99995) CR ( 7)Br 15 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 -0.0004 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 -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 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 15 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 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99984) CR (10)Br 15 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 36. (1.99997) CR (11)Br 15 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 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99992) CR (13)Br 15 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 -0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 39. (1.99993) CR (14)Br 15 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 0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 40. (1.99612) LP ( 1)Br 15 s( 82.08%)p 0.22( 17.92%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9059 0.0059 0.0007 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.4039 0.0055 0.0011 0.0005 -0.0000 -0.0000 -0.0000 -0.0001 0.1264 0.0092 0.0016 0.0008 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0002 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0042 -0.0003 -0.0000 0.0000 0.0002 -0.0008 0.0001 41. (1.97315) LP ( 2)Br 15 s( 9.57%)p 9.44( 90.41%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0002 0.3094 0.0005 -0.0008 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 0.4282 0.0094 0.0008 0.0012 0.0002 -0.0000 -0.0000 -0.0001 -0.8489 -0.0078 -0.0018 0.0005 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0034 0.0010 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0109 0.0015 -0.0004 0.0001 0.0032 0.0017 -0.0001 42. (1.95791) LP ( 3)Br 15 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0113 0.0017 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0119 0.0010 -0.0006 -0.0001 0.0076 0.0003 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.00710) RY*( 1) C 1 s( 4.30%)p19.40( 83.49%)d 2.84( 12.21%) -0.0000 0.0088 0.1665 -0.1220 -0.0189 -0.0025 0.0395 0.0142 0.0019 -0.0017 -0.9101 -0.0670 -0.0165 -0.0000 0.0000 -0.0000 -0.0000 0.1257 0.0027 0.0000 0.0000 0.0000 -0.0000 -0.2992 -0.0050 0.0231 -0.1273 44. (0.00580) RY*( 2) C 1 s( 0.00%)p 1.00( 81.12%)d 0.23( 18.88%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0394 0.8995 -0.0031 -0.0223 -0.0000 0.0000 -0.3654 0.0397 -0.2318 0.0064 -0.0000 0.0000 0.0000 0.0000 45. (0.00219) RY*( 3) C 1 s( 4.52%)p 3.26( 14.74%)d17.86( 80.74%) 0.0000 -0.0066 0.2053 -0.0548 0.0028 -0.0086 0.1200 -0.1309 -0.0874 -0.0404 0.2916 -0.1111 0.0955 -0.0000 0.0000 -0.0000 0.0000 0.2547 -0.0038 -0.0000 -0.0000 0.0000 0.0000 -0.7589 0.2489 -0.0462 0.3203 46. (0.00160) RY*( 4) C 1 s( 5.30%)p 8.31( 44.05%)d 9.55( 50.64%) -0.0000 0.0181 0.1963 0.1190 0.0047 -0.0605 0.5804 -0.2005 0.0891 -0.0172 -0.0044 -0.2206 -0.0537 0.0000 -0.0000 0.0000 -0.0000 -0.6924 -0.0734 0.0000 0.0000 -0.0000 -0.0000 -0.0747 -0.0280 0.1205 -0.0287 47. (0.00108) RY*( 5) C 1 s( 0.00%)p 1.00( 18.45%)d 4.42( 81.55%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0124 0.4033 0.0217 -0.1457 -0.0000 0.0000 0.8658 0.0579 0.2290 0.1001 0.0000 0.0000 0.0000 0.0000 48. (0.00067) RY*( 6) C 1 s( 28.29%)p 1.40( 39.63%)d 1.13( 32.08%) 0.0000 -0.0104 -0.3232 0.4221 -0.0127 -0.0166 -0.5894 -0.0769 0.0890 -0.0039 -0.1179 -0.1447 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.3854 0.0753 0.0000 0.0000 -0.0000 -0.0000 -0.2563 0.1549 0.2255 0.1615 49. (0.00043) RY*( 7) C 1 s( 0.00%)p 1.00( 66.08%)d 0.51( 33.92%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0158 -0.0618 0.7146 -0.3822 0.0000 0.0000 0.0542 0.2367 -0.2678 -0.4567 0.0000 -0.0000 0.0000 -0.0000 50. (0.00042) RY*( 8) C 1 s( 15.04%)p 1.08( 16.23%)d 4.57( 68.72%) -0.0000 -0.0068 0.3059 -0.2351 0.0390 -0.0043 -0.3274 -0.0072 0.0889 0.0132 -0.0308 0.0322 0.2122 0.0000 -0.0000 0.0000 -0.0000 -0.3762 -0.0151 0.0000 0.0000 -0.0000 -0.0000 0.0315 0.0502 -0.7272 0.1146 51. (0.00017) RY*( 9) C 1 s( 0.00%)p 1.00( 23.38%)d 3.28( 76.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0162 -0.0825 -0.0438 0.4741 0.0000 -0.0000 0.2160 0.5586 -0.6014 0.2142 0.0000 0.0000 -0.0000 0.0000 52. (0.00008) RY*(10) C 1 s( 71.07%)p 0.10( 7.44%)d 0.30( 21.49%) 53. (0.00009) RY*(11) C 1 s( 38.67%)p 0.56( 21.69%)d 1.03( 39.64%) 54. (0.00003) RY*(12) C 1 s( 9.72%)p 6.98( 67.86%)d 2.31( 22.41%) 55. (0.00001) RY*(13) C 1 s( 0.75%)p99.99( 90.59%)d11.56( 8.66%) 56. (0.00001) RY*(14) C 1 s( 0.00%)p 1.00( 73.84%)d 0.35( 26.16%) 57. (0.00001) RY*(15) C 1 s( 5.24%)p16.96( 88.80%)d 1.14( 5.97%) 58. (0.00000) RY*(16) C 1 s( 1.14%)p84.56( 95.99%)d 2.53( 2.87%) 59. (0.00001) RY*(17) C 1 s( 0.00%)p 1.00( 12.29%)d 7.14( 87.71%) 60. (0.00001) RY*(18) C 1 s( 0.00%)p 1.00( 25.01%)d 3.00( 74.99%) 61. (0.00000) RY*(19) C 1 s( 92.95%)p 0.07( 6.19%)d 0.01( 0.86%) 62. (0.00000) RY*(20) C 1 s( 10.39%)p 0.45( 4.65%)d 8.18( 84.96%) 63. (0.00000) RY*(21) C 1 s( 0.47%)p 1.97( 0.93%)d99.99( 98.60%) 64. (0.00000) RY*(22) C 1 s( 12.03%)p 1.53( 18.37%)d 5.78( 69.60%) 65. (0.00572) RY*( 1) C 2 s( 0.11%)p99.99( 91.74%)d71.93( 8.15%) -0.0000 0.0195 -0.0149 0.0150 -0.0175 -0.0020 -0.0213 0.0441 -0.0078 0.0195 -0.4772 -0.0215 -0.0370 -0.0301 0.8249 0.0585 0.0129 0.0254 -0.0018 -0.0251 0.0253 0.0400 -0.2417 -0.0487 0.0895 0.0637 0.0714 66. (0.00325) RY*( 2) C 2 s( 6.08%)p13.85( 84.17%)d 1.60( 9.75%) -0.0000 0.0004 0.2131 0.1189 0.0350 0.0147 -0.7616 -0.0427 -0.0418 -0.0108 -0.4045 0.1860 0.0259 -0.0169 -0.2161 0.1091 -0.0063 -0.0941 -0.1110 0.0267 -0.1608 -0.0258 0.0073 0.1840 -0.1167 0.0295 -0.0253 67. (0.00217) RY*( 3) C 2 s( 11.56%)p 7.27( 84.01%)d 0.38( 4.43%) -0.0000 0.0120 0.3391 0.0208 0.0015 0.0060 -0.2968 -0.0411 -0.0212 0.0384 0.7193 0.0902 -0.1952 0.0123 0.4161 0.0622 -0.0872 -0.1061 -0.0554 0.0248 -0.0907 0.0348 -0.0324 0.0950 -0.0728 0.0437 -0.0514 68. (0.00067) RY*( 4) C 2 s( 8.04%)p 5.52( 44.38%)d 5.91( 47.57%) -0.0000 0.0041 0.2563 -0.1116 -0.0478 -0.0125 -0.2114 0.1382 -0.0504 0.0118 -0.0260 -0.5241 -0.2008 -0.0033 -0.0088 -0.2457 -0.0329 0.4579 -0.0744 -0.2556 0.2164 -0.1828 0.2151 0.0580 0.1119 -0.0520 0.2237 69. (0.00056) RY*( 5) C 2 s( 20.31%)p 0.55( 11.25%)d 3.37( 68.44%) -0.0000 -0.0088 0.3907 -0.2239 0.0145 0.0162 0.1826 0.1214 -0.0227 0.0124 -0.1347 -0.1638 -0.1054 -0.0110 -0.0751 0.0312 -0.0264 -0.5754 0.0623 0.0279 -0.0585 -0.2727 0.1187 -0.0568 0.1936 0.4627 0.0450 70. (0.00038) RY*( 6) C 2 s( 29.11%)p 0.78( 22.62%)d 1.66( 48.26%) 0.0000 0.0223 0.5220 -0.1306 0.0325 -0.0024 0.2816 0.0357 0.0525 -0.0020 -0.0999 -0.0732 -0.0065 -0.0169 -0.1245 0.3343 0.0028 0.0080 0.0299 0.0640 0.0062 0.2571 -0.3040 0.2738 -0.0946 -0.4368 0.2106 71. (0.00025) RY*( 7) C 2 s( 36.11%)p 0.54( 19.54%)d 1.23( 44.35%) 0.0000 0.0055 0.0398 0.5918 -0.0965 0.0068 0.0148 -0.0533 0.0512 -0.0009 -0.0188 -0.2375 -0.1196 0.0056 0.0734 -0.0051 0.3364 -0.2194 0.1157 0.2502 -0.1381 0.1167 0.3856 -0.1293 0.0475 -0.2307 0.2565 72. (0.00018) RY*( 8) C 2 s( 1.01%)p12.42( 12.60%)d85.14( 86.39%) 0.0000 -0.0205 0.0718 -0.0668 -0.0101 0.0046 -0.1894 0.0674 -0.0678 -0.0086 0.0654 0.0895 -0.0813 0.0148 -0.1681 -0.0933 0.1574 -0.0865 -0.0521 -0.2406 0.0781 0.4989 -0.2838 -0.5645 0.3176 0.0507 0.1954 73. (0.00010) RY*( 9) C 2 s( 5.37%)p 9.14( 49.10%)d 8.48( 45.53%) -0.0000 0.0018 0.0668 0.2194 -0.0335 -0.0102 0.1012 -0.1487 0.0852 0.0083 0.0794 -0.0604 0.3072 0.0012 0.0156 0.4512 0.3782 0.0589 -0.3669 -0.4996 0.0698 -0.1092 0.0444 0.0363 0.0054 0.2123 -0.0490 74. (0.00006) RY*(10) C 2 s( 10.84%)p 2.67( 28.90%)d 5.56( 60.27%) 75. (0.00005) RY*(11) C 2 s( 14.89%)p 3.75( 55.82%)d 1.97( 29.29%) 76. (0.00003) RY*(12) C 2 s( 3.32%)p11.05( 36.66%)d18.09( 60.02%) 77. (0.00003) RY*(13) C 2 s( 9.13%)p 3.24( 29.59%)d 6.71( 61.28%) 78. (0.00001) RY*(14) C 2 s( 3.63%)p20.94( 75.97%)d 5.63( 20.41%) 79. (0.00000) RY*(15) C 2 s( 1.94%)p34.71( 67.28%)d15.88( 30.78%) 80. (0.00000) RY*(16) C 2 s( 0.12%)p13.70( 1.59%)d99.99( 98.29%) 81. (0.00000) RY*(17) C 2 s( 0.06%)p99.99( 93.96%)d99.99( 5.99%) 82. (0.00001) RY*(18) C 2 s( 6.98%)p 3.91( 27.32%)d 9.41( 65.70%) 83. (0.00000) RY*(19) C 2 s( 93.84%)p 0.05( 4.65%)d 0.02( 1.50%) 84. (0.00000) RY*(20) C 2 s( 1.25%)p 5.57( 6.95%)d73.60( 91.81%) 85. (0.00000) RY*(21) C 2 s( 33.17%)p 0.89( 29.64%)d 1.12( 37.19%) 86. (0.00001) RY*(22) C 2 s( 3.26%)p 6.90( 22.54%)d22.73( 74.20%) 87. (0.00613) RY*( 1) C 3 s( 1.19%)p74.45( 88.72%)d 8.47( 10.09%) -0.0000 0.0155 0.1079 0.0052 -0.0009 0.0001 0.0116 -0.0049 0.0006 -0.0084 0.6620 0.0426 -0.0152 -0.0340 0.6630 -0.0663 0.0388 -0.0159 0.0115 -0.0032 0.0013 -0.1304 0.2696 -0.0394 0.0432 -0.0286 0.0813 88. (0.00277) RY*( 2) C 3 s( 0.09%)p99.99( 98.74%)d13.47( 1.17%) 0.0000 0.0196 0.0046 0.0166 -0.0137 -0.0007 0.0368 0.0011 -0.0021 -0.0311 -0.7105 0.0576 0.1587 0.0186 0.6698 -0.0478 -0.0215 -0.0196 0.0044 -0.0029 0.0049 -0.0125 0.0900 -0.0282 -0.0138 0.0103 -0.0441 89. (0.00117) RY*( 3) C 3 s( 65.98%)p 0.18( 11.55%)d 0.34( 22.46%) 0.0000 0.0016 0.8087 0.0641 0.0415 -0.0025 -0.0358 -0.0088 0.0056 -0.0251 -0.1031 -0.2185 0.1646 -0.0044 -0.1335 0.0876 -0.0500 -0.0276 -0.0121 0.0052 0.0120 -0.3602 0.0500 -0.1230 0.0690 -0.1993 0.1780 90. (0.00053) RY*( 4) C 3 s( 0.86%)p94.77( 81.56%)d20.42( 17.58%) 0.0000 -0.0037 0.0686 -0.0621 0.0055 -0.0118 0.8812 -0.0640 0.1413 -0.0002 0.0354 0.0496 0.0219 -0.0029 -0.0039 0.1019 -0.0197 -0.2441 -0.0992 0.2386 0.1267 0.1249 -0.0949 -0.0766 0.0494 -0.0088 0.0185 91. (0.00041) RY*( 5) C 3 s( 1.40%)p27.44( 38.47%)d42.89( 60.13%) 0.0000 -0.0047 0.0678 0.0968 0.0066 0.0004 -0.1371 0.0345 -0.0112 -0.0086 0.1116 -0.4936 0.1528 -0.0039 0.2124 0.1808 -0.0848 -0.0125 0.0192 -0.0375 -0.0089 0.4696 -0.5125 -0.2193 0.1813 0.1763 0.0638 92. (0.00032) RY*( 6) C 3 s( 0.47%)p32.43( 15.14%)d99.99( 84.40%) 0.0000 0.0029 0.0519 0.0422 0.0135 -0.0136 -0.0702 -0.3566 -0.0312 -0.0023 -0.0046 -0.0430 -0.0441 -0.0018 -0.0243 -0.1010 0.0590 -0.7002 0.2752 -0.4385 0.2313 0.0415 0.0320 0.1150 -0.0566 0.0959 -0.0611 93. (0.00024) RY*( 7) C 3 s( 1.53%)p32.40( 49.73%)d31.76( 48.73%) 0.0000 0.0052 0.1221 0.0068 0.0192 0.0028 0.0692 0.0089 0.0364 -0.0162 -0.0355 -0.4870 -0.1607 0.0063 -0.0079 -0.3715 0.2974 0.0551 -0.1730 0.2132 0.0076 -0.0974 0.1254 0.2629 -0.0740 0.5101 -0.2209 94. (0.00017) RY*( 8) C 3 s( 37.21%)p 0.38( 14.10%)d 1.31( 48.70%) -0.0000 0.0115 0.4690 -0.3855 -0.0574 0.0015 0.0236 -0.0017 0.0188 -0.0132 0.0237 0.3640 -0.0222 -0.0181 0.0405 -0.0569 0.0336 0.2310 0.1978 -0.1274 -0.1058 0.4138 -0.1246 0.3876 -0.0657 0.1586 -0.0247 95. (0.00013) RY*( 9) C 3 s( 7.69%)p 2.33( 17.90%)d 9.67( 74.41%) -0.0000 0.0349 -0.0669 0.2669 -0.0004 0.0033 0.0230 -0.1698 0.0305 0.0035 0.0356 -0.2243 0.1199 -0.0155 0.0593 -0.1730 -0.2214 0.0491 -0.1141 0.1097 0.0487 0.1346 -0.0921 0.6195 -0.2139 -0.4780 0.1721 96. (0.00007) RY*(10) C 3 s( 3.28%)p 6.80( 22.28%)d22.73( 74.45%) 97. (0.00007) RY*(11) C 3 s( 58.26%)p 0.61( 35.52%)d 0.11( 6.22%) 98. (0.00004) RY*(12) C 3 s( 0.86%)p43.93( 37.84%)d71.17( 61.30%) 99. (0.00004) RY*(13) C 3 s( 20.38%)p 1.73( 35.34%)d 2.17( 44.27%) 100. (0.00002) RY*(14) C 3 s( 10.56%)p 3.14( 33.12%)d 5.33( 56.32%) 101. (0.00001) RY*(15) C 3 s( 0.75%)p87.59( 65.96%)d44.20( 33.29%) 102. (0.00000) RY*(16) C 3 s( 0.37%)p 3.31( 1.22%)d99.99( 98.42%) 103. (0.00000) RY*(17) C 3 s( 1.24%)p77.58( 96.54%)d 1.78( 2.21%) 104. (0.00000) RY*(18) C 3 s( 4.89%)p10.40( 50.86%)d 9.05( 44.25%) 105. (0.00000) RY*(19) C 3 s( 0.71%)p99.99( 72.04%)d38.60( 27.25%) 106. (0.00000) RY*(20) C 3 s( 2.74%)p 3.21( 8.78%)d32.34( 88.48%) 107. (0.00000) RY*(21) C 3 s( 77.57%)p 0.17( 13.14%)d 0.12( 9.29%) 108. (0.00000) RY*(22) C 3 s( 2.09%)p 5.61( 11.72%)d41.28( 86.20%) 109. (0.00530) RY*( 1) C 4 s( 0.28%)p99.99( 92.90%)d24.61( 6.82%) 0.0000 0.0486 -0.0076 -0.0178 -0.0059 -0.0016 0.0045 0.0013 0.0021 0.0106 0.9609 0.0733 0.0134 -0.0000 0.0000 -0.0000 -0.0000 0.0114 0.0030 -0.0000 0.0000 0.0000 -0.0000 -0.1303 -0.0642 0.0941 -0.1951 110. (0.00515) RY*( 2) C 4 s( 0.00%)p 1.00( 86.52%)d 0.16( 13.48%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0104 0.9169 -0.1563 0.0023 -0.0000 -0.0000 0.0009 0.0038 0.1492 -0.3354 0.0000 0.0000 -0.0000 0.0000 111. (0.00239) RY*( 3) C 4 s( 0.16%)p26.85( 4.42%)d99.99( 95.42%) -0.0000 0.0022 0.0397 -0.0018 -0.0078 0.0412 0.1394 -0.1367 -0.0578 0.0026 0.0246 0.0133 -0.0140 -0.0000 -0.0000 0.0000 0.0000 -0.8859 -0.4071 -0.0000 -0.0000 0.0000 0.0000 0.0252 0.0174 -0.0455 0.0232 112. (0.00168) RY*( 4) C 4 s( 17.86%)p 0.80( 14.24%)d 3.80( 67.90%) -0.0000 0.0229 0.3907 0.1542 -0.0407 -0.0034 -0.0123 0.0084 0.0103 0.0247 0.1635 0.3013 -0.1549 0.0000 0.0000 0.0000 -0.0000 0.0645 0.0270 0.0000 0.0000 -0.0000 0.0000 0.1490 0.0759 -0.6708 0.4430 113. (0.00146) RY*( 5) C 4 s( 0.00%)p 1.00( 38.82%)d 1.58( 61.18%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 -0.3617 -0.4885 0.1366 0.0000 0.0000 -0.0112 -0.0013 0.6108 -0.4885 -0.0000 0.0000 -0.0000 0.0000 114. (0.00085) RY*( 6) C 4 s( 40.57%)p 0.05( 2.03%)d 1.41( 57.39%) -0.0000 0.0072 0.6274 0.0919 0.0599 0.0008 -0.0743 -0.0468 -0.0135 0.0243 0.0155 -0.0845 -0.0669 0.0000 -0.0000 0.0000 0.0000 0.0156 -0.0047 0.0000 0.0000 0.0000 -0.0000 0.5989 -0.2175 0.3867 -0.1347 115. (0.00050) RY*( 7) C 4 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0057 0.0358 0.0109 -0.0000 0.0000 0.8401 0.5400 0.0317 -0.0096 0.0000 -0.0000 -0.0000 0.0000 116. (0.00042) RY*( 8) C 4 s( 36.98%)p 0.75( 27.71%)d 0.95( 35.31%) -0.0000 -0.0154 0.5017 -0.3347 -0.0763 -0.0048 0.2894 0.0901 0.0440 0.0194 -0.1216 0.4065 -0.0526 -0.0000 0.0000 -0.0000 -0.0000 0.0476 -0.0343 0.0000 0.0000 -0.0000 0.0000 -0.4712 0.2315 0.2647 -0.0632 117. (0.00014) RY*( 9) C 4 s( 34.47%)p 0.31( 10.61%)d 1.59( 54.92%) -0.0000 -0.0055 -0.1486 0.5659 -0.0484 -0.0013 0.0484 0.0424 0.0003 0.0146 0.0524 0.2728 0.1568 0.0000 -0.0000 0.0000 0.0000 -0.0066 -0.0122 -0.0000 -0.0000 0.0000 -0.0000 -0.0051 0.1843 0.5025 0.5123 118. (0.00009) RY*(10) C 4 s( 0.00%)p 1.00( 30.94%)d 2.23( 69.06%) 119. (0.00006) RY*(11) C 4 s( 8.42%)p 7.55( 63.59%)d 3.32( 27.99%) 120. (0.00004) RY*(12) C 4 s( 3.99%)p17.84( 71.16%)d 6.23( 24.85%) 121. (0.00003) RY*(13) C 4 s( 0.00%)p 1.00( 71.57%)d 0.40( 28.43%) 122. (0.00003) RY*(14) C 4 s( 32.54%)p 1.22( 39.56%)d 0.86( 27.90%) 123. (0.00001) RY*(15) C 4 s( 10.71%)p 6.89( 73.80%)d 1.45( 15.49%) 124. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 125. (0.00000) RY*(17) C 4 s( 11.93%)p 6.87( 82.01%)d 0.51( 6.06%) 126. (0.00001) RY*(18) C 4 s( 0.00%)p 1.00( 71.61%)d 0.40( 28.39%) 127. (0.00000) RY*(19) C 4 s( 0.12%)p94.46( 11.19%)d99.99( 88.69%) 128. (0.00000) RY*(20) C 4 s( 9.22%)p 0.37( 3.37%)d 9.48( 87.41%) 129. (0.00000) RY*(21) C 4 s( 0.07%)p99.99( 99.44%)d 6.48( 0.48%) 130. (0.00000) RY*(22) C 4 s( 92.90%)p 0.04( 4.01%)d 0.03( 3.08%) 131. (0.00613) RY*( 1) C 5 s( 1.19%)p74.45( 88.72%)d 8.47( 10.09%) -0.0000 0.0155 0.1079 0.0052 -0.0009 0.0001 0.0116 -0.0049 0.0006 -0.0084 0.6620 0.0426 -0.0152 0.0340 -0.6630 0.0663 -0.0388 -0.0159 0.0115 0.0032 -0.0013 0.1304 -0.2696 -0.0394 0.0432 -0.0286 0.0813 132. (0.00277) RY*( 2) C 5 s( 0.09%)p99.99( 98.74%)d13.47( 1.17%) 0.0000 0.0196 0.0046 0.0166 -0.0137 -0.0007 0.0368 0.0011 -0.0021 -0.0311 -0.7105 0.0576 0.1587 -0.0186 -0.6698 0.0478 0.0215 -0.0196 0.0044 0.0029 -0.0049 0.0125 -0.0900 -0.0282 -0.0138 0.0103 -0.0441 133. (0.00117) RY*( 3) C 5 s( 65.98%)p 0.18( 11.55%)d 0.34( 22.46%) 0.0000 0.0016 0.8087 0.0641 0.0415 -0.0025 -0.0358 -0.0088 0.0056 -0.0251 -0.1031 -0.2185 0.1646 0.0044 0.1335 -0.0876 0.0500 -0.0276 -0.0121 -0.0052 -0.0120 0.3602 -0.0500 -0.1230 0.0690 -0.1993 0.1780 134. (0.00053) RY*( 4) C 5 s( 0.86%)p94.77( 81.56%)d20.42( 17.58%) 0.0000 -0.0037 0.0686 -0.0621 0.0055 -0.0118 0.8812 -0.0640 0.1413 -0.0002 0.0354 0.0496 0.0219 0.0029 0.0039 -0.1019 0.0197 -0.2441 -0.0992 -0.2386 -0.1267 -0.1249 0.0949 -0.0766 0.0494 -0.0088 0.0185 135. (0.00041) RY*( 5) C 5 s( 1.40%)p27.44( 38.47%)d42.89( 60.13%) 0.0000 -0.0047 0.0678 0.0968 0.0066 0.0004 -0.1371 0.0345 -0.0112 -0.0086 0.1116 -0.4936 0.1528 0.0039 -0.2124 -0.1808 0.0848 -0.0125 0.0192 0.0375 0.0089 -0.4696 0.5125 -0.2193 0.1813 0.1763 0.0638 136. (0.00032) RY*( 6) C 5 s( 0.47%)p32.43( 15.14%)d99.99( 84.40%) 0.0000 0.0029 0.0519 0.0422 0.0135 -0.0136 -0.0702 -0.3566 -0.0312 -0.0023 -0.0046 -0.0430 -0.0441 0.0018 0.0243 0.1010 -0.0590 -0.7002 0.2752 0.4385 -0.2313 -0.0415 -0.0320 0.1150 -0.0566 0.0959 -0.0611 137. (0.00024) RY*( 7) C 5 s( 1.53%)p32.40( 49.73%)d31.76( 48.73%) 0.0000 0.0052 0.1221 0.0068 0.0192 0.0028 0.0692 0.0089 0.0364 -0.0162 -0.0355 -0.4870 -0.1607 -0.0063 0.0079 0.3715 -0.2974 0.0551 -0.1730 -0.2132 -0.0076 0.0974 -0.1254 0.2629 -0.0740 0.5101 -0.2209 138. (0.00017) RY*( 8) C 5 s( 37.21%)p 0.38( 14.10%)d 1.31( 48.70%) 0.0000 0.0115 0.4690 -0.3855 -0.0574 0.0015 0.0236 -0.0017 0.0188 -0.0132 0.0237 0.3640 -0.0222 0.0181 -0.0405 0.0569 -0.0336 0.2310 0.1978 0.1274 0.1058 -0.4138 0.1246 0.3876 -0.0657 0.1586 -0.0247 139. (0.00013) RY*( 9) C 5 s( 7.69%)p 2.33( 17.90%)d 9.67( 74.41%) -0.0000 0.0349 -0.0669 0.2669 -0.0004 0.0033 0.0230 -0.1698 0.0305 0.0035 0.0356 -0.2243 0.1199 0.0155 -0.0593 0.1730 0.2214 0.0491 -0.1141 -0.1097 -0.0487 -0.1346 0.0921 0.6195 -0.2139 -0.4780 0.1721 140. (0.00007) RY*(10) C 5 s( 3.28%)p 6.80( 22.28%)d22.73( 74.45%) 141. (0.00007) RY*(11) C 5 s( 58.26%)p 0.61( 35.52%)d 0.11( 6.22%) 142. (0.00004) RY*(12) C 5 s( 0.86%)p43.93( 37.84%)d71.17( 61.30%) 143. (0.00004) RY*(13) C 5 s( 20.38%)p 1.73( 35.34%)d 2.17( 44.27%) 144. (0.00002) RY*(14) C 5 s( 10.56%)p 3.14( 33.12%)d 5.33( 56.32%) 145. (0.00001) RY*(15) C 5 s( 0.75%)p87.59( 65.96%)d44.20( 33.29%) 146. (0.00000) RY*(16) C 5 s( 0.37%)p 3.31( 1.22%)d99.99( 98.42%) 147. (0.00000) RY*(17) C 5 s( 1.24%)p77.58( 96.54%)d 1.78( 2.21%) 148. (0.00000) RY*(18) C 5 s( 4.89%)p10.40( 50.86%)d 9.05( 44.25%) 149. (0.00000) RY*(19) C 5 s( 0.71%)p99.99( 72.04%)d38.60( 27.25%) 150. (0.00000) RY*(20) C 5 s( 2.74%)p 3.21( 8.78%)d32.34( 88.48%) 151. (0.00000) RY*(21) C 5 s( 77.57%)p 0.17( 13.14%)d 0.12( 9.29%) 152. (0.00000) RY*(22) C 5 s( 2.09%)p 5.61( 11.72%)d41.28( 86.20%) 153. (0.00572) RY*( 1) C 6 s( 0.11%)p99.99( 91.74%)d71.93( 8.15%) -0.0000 0.0195 -0.0149 0.0150 -0.0175 -0.0020 -0.0213 0.0441 -0.0078 0.0195 -0.4772 -0.0215 -0.0370 0.0301 -0.8249 -0.0585 -0.0129 0.0254 -0.0018 0.0251 -0.0253 -0.0400 0.2417 -0.0487 0.0895 0.0637 0.0714 154. (0.00325) RY*( 2) C 6 s( 6.08%)p13.85( 84.17%)d 1.60( 9.75%) 0.0000 0.0004 0.2131 0.1189 0.0350 0.0147 -0.7616 -0.0427 -0.0418 -0.0108 -0.4045 0.1860 0.0259 0.0169 0.2161 -0.1091 0.0063 -0.0941 -0.1110 -0.0267 0.1608 0.0258 -0.0073 0.1840 -0.1167 0.0295 -0.0253 155. (0.00217) RY*( 3) C 6 s( 11.56%)p 7.27( 84.01%)d 0.38( 4.43%) -0.0000 0.0120 0.3391 0.0208 0.0015 0.0060 -0.2968 -0.0411 -0.0212 0.0384 0.7193 0.0902 -0.1952 -0.0123 -0.4161 -0.0622 0.0872 -0.1061 -0.0554 -0.0248 0.0907 -0.0348 0.0324 0.0950 -0.0728 0.0437 -0.0514 156. (0.00067) RY*( 4) C 6 s( 8.04%)p 5.52( 44.38%)d 5.91( 47.57%) -0.0000 0.0041 0.2563 -0.1116 -0.0478 -0.0125 -0.2114 0.1382 -0.0504 0.0118 -0.0260 -0.5241 -0.2008 0.0033 0.0088 0.2457 0.0329 0.4579 -0.0744 0.2556 -0.2164 0.1828 -0.2151 0.0580 0.1119 -0.0520 0.2237 157. (0.00056) RY*( 5) C 6 s( 20.31%)p 0.55( 11.25%)d 3.37( 68.44%) -0.0000 -0.0088 0.3907 -0.2239 0.0145 0.0162 0.1826 0.1214 -0.0227 0.0124 -0.1347 -0.1638 -0.1054 0.0110 0.0751 -0.0312 0.0264 -0.5754 0.0623 -0.0279 0.0585 0.2727 -0.1187 -0.0568 0.1936 0.4627 0.0450 158. (0.00038) RY*( 6) C 6 s( 29.11%)p 0.78( 22.62%)d 1.66( 48.26%) 0.0000 0.0223 0.5220 -0.1306 0.0325 -0.0024 0.2816 0.0357 0.0525 -0.0020 -0.0999 -0.0732 -0.0065 0.0169 0.1245 -0.3343 -0.0028 0.0080 0.0299 -0.0640 -0.0062 -0.2571 0.3040 0.2738 -0.0946 -0.4368 0.2106 159. (0.00025) RY*( 7) C 6 s( 36.11%)p 0.54( 19.54%)d 1.23( 44.35%) 0.0000 0.0055 0.0398 0.5918 -0.0965 0.0068 0.0148 -0.0533 0.0512 -0.0009 -0.0188 -0.2375 -0.1196 -0.0056 -0.0734 0.0051 -0.3364 -0.2194 0.1157 -0.2502 0.1381 -0.1167 -0.3856 -0.1293 0.0475 -0.2307 0.2565 160. (0.00018) RY*( 8) C 6 s( 1.01%)p12.42( 12.60%)d85.14( 86.39%) -0.0000 -0.0205 0.0718 -0.0668 -0.0101 0.0046 -0.1894 0.0674 -0.0678 -0.0086 0.0654 0.0895 -0.0813 -0.0148 0.1681 0.0933 -0.1574 -0.0865 -0.0521 0.2406 -0.0781 -0.4989 0.2838 -0.5645 0.3176 0.0507 0.1954 161. (0.00010) RY*( 9) C 6 s( 5.37%)p 9.14( 49.10%)d 8.48( 45.53%) -0.0000 0.0018 0.0668 0.2194 -0.0335 -0.0102 0.1012 -0.1487 0.0852 0.0083 0.0794 -0.0604 0.3072 -0.0012 -0.0156 -0.4512 -0.3782 0.0589 -0.3669 0.4996 -0.0698 0.1092 -0.0444 0.0363 0.0054 0.2123 -0.0490 162. (0.00006) RY*(10) C 6 s( 10.84%)p 2.67( 28.90%)d 5.56( 60.27%) 163. (0.00005) RY*(11) C 6 s( 14.89%)p 3.75( 55.82%)d 1.97( 29.29%) 164. (0.00003) RY*(12) C 6 s( 3.32%)p11.05( 36.66%)d18.09( 60.02%) 165. (0.00003) RY*(13) C 6 s( 9.13%)p 3.24( 29.59%)d 6.71( 61.28%) 166. (0.00001) RY*(14) C 6 s( 3.63%)p20.94( 75.97%)d 5.63( 20.41%) 167. (0.00000) RY*(15) C 6 s( 1.94%)p34.71( 67.28%)d15.88( 30.78%) 168. (0.00000) RY*(16) C 6 s( 0.12%)p13.70( 1.59%)d99.99( 98.29%) 169. (0.00000) RY*(17) C 6 s( 0.06%)p99.99( 93.96%)d99.99( 5.99%) 170. (0.00001) RY*(18) C 6 s( 6.98%)p 3.91( 27.32%)d 9.41( 65.70%) 171. (0.00000) RY*(19) C 6 s( 93.84%)p 0.05( 4.65%)d 0.02( 1.50%) 172. (0.00000) RY*(20) C 6 s( 1.25%)p 5.57( 6.95%)d73.60( 91.81%) 173. (0.00000) RY*(21) C 6 s( 33.17%)p 0.89( 29.64%)d 1.12( 37.19%) 174. (0.00001) RY*(22) C 6 s( 3.26%)p 6.90( 22.54%)d22.73( 74.20%) 175. (0.00043) RY*( 1) H 7 s( 96.31%)p 0.04( 3.69%) -0.0020 0.9812 -0.0160 -0.1452 0.1258 -0.0001 176. (0.00017) RY*( 2) H 7 s( 85.38%)p 0.17( 14.62%) 0.0074 0.0371 0.9232 -0.0059 -0.1790 -0.3378 177. (0.00017) RY*( 3) H 7 s( 2.14%)p45.80( 97.86%) -0.0025 0.1421 0.0343 0.9859 0.0337 0.0741 178. (0.00005) RY*( 4) H 7 s( 5.23%)p18.13( 94.77%) 179. (0.00003) RY*( 5) H 7 s( 10.99%)p 8.10( 89.01%) 180. (0.00083) RY*( 1) H 8 s( 99.87%)p 0.00( 0.13%) -0.0008 0.9993 0.0041 0.0046 0.0155 -0.0322 181. (0.00023) RY*( 2) H 8 s( 0.01%)p 1.00( 99.99%) -0.0001 0.0046 0.0086 -0.9999 0.0031 0.0053 182. (0.00016) RY*( 3) H 8 s( 76.16%)p 0.31( 23.84%) 0.0096 -0.0209 0.8724 0.0054 0.1515 -0.4642 183. (0.00004) RY*( 4) H 8 s( 1.81%)p54.17( 98.19%) 184. (0.00005) RY*( 5) H 8 s( 22.20%)p 3.51( 77.80%) 185. (0.00286) RY*( 1) N 9 s( 0.00%)p 1.00( 94.64%)d 0.06( 5.36%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0111 0.9690 0.0288 -0.0805 -0.0000 0.0000 0.0017 -0.0048 0.0440 0.2272 -0.0000 0.0000 0.0000 -0.0000 186. (0.00234) RY*( 2) N 9 s( 0.10%)p99.99( 95.84%)d42.56( 4.07%) 0.0000 0.0011 0.0300 0.0070 -0.0018 0.0063 -0.9779 0.0305 -0.0298 0.0006 0.0069 -0.0122 -0.0009 -0.0000 -0.0000 0.0000 0.0000 -0.1782 -0.0920 0.0000 0.0000 -0.0000 -0.0000 0.0210 -0.0021 -0.0002 -0.0012 187. (0.00035) RY*( 3) N 9 s( 48.09%)p 0.47( 22.53%)d 0.61( 29.38%) 0.0000 0.0226 0.6526 0.2334 0.0096 0.0001 0.0327 0.0124 0.0090 -0.0052 0.0335 -0.3751 -0.2866 -0.0000 -0.0000 0.0000 0.0000 0.0306 -0.0010 -0.0000 0.0000 0.0000 0.0000 0.4977 -0.2072 -0.0416 -0.0202 188. (0.00030) RY*( 4) N 9 s( 0.00%)p 1.00( 26.21%)d 2.82( 73.79%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0221 0.0409 -0.4575 0.2249 -0.0000 0.0000 0.0091 -0.0044 0.8355 -0.1996 -0.0000 0.0000 0.0000 -0.0000 189. (0.00028) RY*( 5) N 9 s( 8.81%)p 7.41( 65.33%)d 2.93( 25.85%) 0.0000 0.0101 0.2889 0.0603 -0.0308 -0.0010 0.0075 -0.0010 -0.0001 0.0486 0.7748 0.1622 0.1560 -0.0000 -0.0000 0.0000 0.0000 -0.0057 0.0044 0.0000 0.0000 -0.0000 -0.0000 -0.2671 0.0310 -0.4274 0.0590 190. (0.00017) RY*( 6) N 9 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0006 -0.0030 0.0421 -0.0064 0.0000 -0.0000 0.9415 -0.3341 0.0104 -0.0108 0.0000 -0.0000 -0.0000 0.0000 191. (0.00009) RY*( 7) N 9 s( 2.05%)p30.48( 62.53%)d17.27( 35.42%) 192. (0.00003) RY*( 8) N 9 s( 69.85%)p 0.34( 23.78%)d 0.09( 6.37%) 193. (0.00003) RY*( 9) N 9 s( 30.49%)p 0.79( 24.06%)d 1.49( 45.45%) 194. (0.00003) RY*(10) N 9 s( 8.41%)p 5.34( 44.91%)d 5.55( 46.67%) 195. (0.00001) RY*(11) N 9 s( 0.00%)p 1.00( 76.68%)d 0.30( 23.32%) 196. (0.00000) RY*(12) N 9 s( 0.00%)p 1.00( 95.91%)d 0.04( 4.09%) 197. (0.00000) RY*(13) N 9 s( 0.07%)p47.63( 3.31%)d99.99( 96.62%) 198. (0.00000) RY*(14) N 9 s( 0.01%)p56.54( 0.82%)d99.99( 99.16%) 199. (0.00000) RY*(15) N 9 s( 98.51%)p 0.01( 1.16%)d 0.00( 0.33%) 200. (0.00000) RY*(16) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 201. (0.00000) RY*(17) N 9 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) 202. (0.00001) RY*(18) N 9 s( 0.00%)p 1.00( 6.45%)d14.49( 93.55%) 203. (0.00000) RY*(19) N 9 s( 30.79%)p 1.75( 53.97%)d 0.50( 15.24%) 204. (0.00000) RY*(20) N 9 s( 2.90%)p 0.50( 1.45%)d33.00( 95.65%) 205. (0.00000) RY*(21) N 9 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.01%) 206. (0.00000) RY*(22) N 9 s( 0.09%)p 7.47( 0.67%)d99.99( 99.24%) 207. (0.00079) RY*( 1) H 10 s( 93.40%)p 0.07( 6.60%) -0.0028 0.9664 -0.0072 -0.0060 -0.2259 0.1220 208. (0.00053) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) -0.0001 0.0088 0.0048 0.9999 0.0128 0.0036 209. (0.00020) RY*( 3) H 10 s( 85.20%)p 0.17( 14.80%) 0.0068 0.0513 0.9216 -0.0097 0.3119 0.2248 210. (0.00009) RY*( 4) H 10 s( 9.33%)p 9.72( 90.67%) 211. (0.00003) RY*( 5) H 10 s( 12.10%)p 7.27( 87.90%) 212. (0.00079) RY*( 1) H 11 s( 93.40%)p 0.07( 6.60%) -0.0028 0.9664 -0.0072 -0.0060 -0.2259 -0.1220 213. (0.00053) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) -0.0001 0.0088 0.0048 0.9999 0.0128 -0.0036 214. (0.00020) RY*( 3) H 11 s( 85.20%)p 0.17( 14.80%) 0.0068 0.0513 0.9216 -0.0097 0.3119 -0.2248 215. (0.00009) RY*( 4) H 11 s( 9.33%)p 9.72( 90.67%) 216. (0.00003) RY*( 5) H 11 s( 12.10%)p 7.27( 87.90%) 217. (0.00083) RY*( 1) H 12 s( 99.87%)p 0.00( 0.13%) -0.0008 0.9993 0.0041 0.0046 0.0155 0.0322 218. (0.00023) RY*( 2) H 12 s( 0.01%)p 1.00( 99.99%) -0.0001 0.0046 0.0086 -0.9999 0.0031 -0.0053 219. (0.00016) RY*( 3) H 12 s( 76.16%)p 0.31( 23.84%) 0.0096 -0.0209 0.8724 0.0054 0.1515 0.4642 220. (0.00004) RY*( 4) H 12 s( 1.81%)p54.17( 98.19%) 221. (0.00005) RY*( 5) H 12 s( 22.20%)p 3.51( 77.80%) 222. (0.00043) RY*( 1) H 13 s( 96.31%)p 0.04( 3.69%) -0.0020 0.9812 -0.0160 -0.1452 0.1258 0.0001 223. (0.00017) RY*( 2) H 13 s( 85.38%)p 0.17( 14.62%) 0.0074 0.0371 0.9232 -0.0059 -0.1790 0.3378 224. (0.00017) RY*( 3) H 13 s( 2.14%)p45.80( 97.86%) -0.0025 0.1421 0.0343 0.9859 0.0337 -0.0741 225. (0.00005) RY*( 4) H 13 s( 5.23%)p18.13( 94.77%) 226. (0.00003) RY*( 5) H 13 s( 10.99%)p 8.10( 89.01%) 227. (0.00119) RY*( 1) H 14 s( 97.35%)p 0.03( 2.65%) -0.0057 0.9866 -0.0055 -0.1629 0.0030 -0.0000 228. (0.00017) RY*( 2) H 14 s( 45.33%)p 1.21( 54.67%) 0.0018 0.1121 0.6639 0.6624 0.3285 0.0000 229. (0.00008) RY*( 3) H 14 s( 53.03%)p 0.89( 46.97%) 230. (0.00009) RY*( 4) H 14 s( 0.00%)p 1.00(100.00%) 231. (0.00005) RY*( 5) H 14 s( 4.33%)p22.07( 95.67%) 232. (0.00138) RY*( 1)Br 15 s( 3.82%)p12.55( 47.90%)d12.65( 48.28%) 0.0000 0.0000 0.0000 -0.0014 -0.0639 0.1837 0.0181 0.0007 -0.0001 0.0000 0.0000 -0.0036 -0.3260 0.3436 -0.0131 -0.0107 -0.0005 0.0000 0.0000 -0.0021 0.4809 -0.1504 -0.0222 0.0033 -0.0006 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.3404 -0.0675 -0.0055 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5742 -0.0711 -0.0280 -0.0000 -0.1522 -0.0604 0.0073 233. (0.00120) RY*( 2)Br 15 s( 0.00%)p 1.00( 46.31%)d 1.16( 53.69%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0027 0.6509 -0.1961 0.0294 0.0101 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.4625 0.0794 0.0234 -0.0000 -0.5551 -0.0879 0.0160 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 234. (0.00074) RY*( 3)Br 15 s( 30.96%)p 1.35( 41.85%)d 0.88( 27.18%) 0.0000 0.0000 0.0000 -0.0118 -0.3470 0.4348 -0.0040 0.0007 0.0002 0.0000 0.0000 -0.0581 -0.4785 0.0668 0.0049 0.0038 -0.0000 0.0000 0.0000 -0.0386 -0.3985 0.1427 0.0284 0.0149 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.4200 -0.0775 -0.0120 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0364 -0.0659 -0.0099 -0.0000 -0.2890 -0.0052 0.0027 235. (0.00017) RY*( 4)Br 15 s( 41.29%)p 0.46( 19.01%)d 0.96( 39.70%) -0.0000 -0.0000 -0.0000 0.0064 0.2135 0.6051 -0.0334 -0.0022 -0.0003 -0.0000 -0.0000 0.0282 0.1299 0.2529 -0.0029 0.0030 0.0004 -0.0000 -0.0000 0.0200 -0.0121 0.3265 0.0292 0.0215 0.0006 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0676 -0.0575 -0.0138 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0117 0.0631 0.0026 0.0000 0.5687 0.2477 0.0036 236. (0.00010) RY*( 5)Br 15 s( 0.00%)p 1.00( 61.90%)d 0.62( 38.10%) 237. (0.00006) RY*( 6)Br 15 s( 0.00%)p 1.00( 44.64%)d 1.24( 55.36%) 238. (0.00005) RY*( 7)Br 15 s( 21.76%)p 0.74( 16.07%)d 2.86( 62.17%) 239. (0.00002) RY*( 8)Br 15 s( 13.18%)p 4.95( 65.31%)d 1.63( 21.51%) 240. (0.00001) RY*( 9)Br 15 s( 11.03%)p 2.73( 30.15%)d 5.33( 58.82%) 241. (0.00002) RY*(10)Br 15 s( 7.92%)p 8.24( 65.33%)d 3.38( 26.75%) 242. (0.00000) RY*(11)Br 15 s( 99.55%)p 0.00( 0.34%)d 0.00( 0.11%) 243. (0.00001) RY*(12)Br 15 s( 11.43%)p 7.67( 87.67%)d 0.08( 0.90%) 244. (0.00000) RY*(13)Br 15 s( 3.45%)p25.10( 86.70%)d 2.85( 9.85%) 245. (0.00000) RY*(14)Br 15 s( 1.00%)p96.45( 96.31%)d 2.69( 2.69%) 246. (0.00000) RY*(15)Br 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 247. (0.00000) RY*(16)Br 15 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 248. (0.00000) RY*(17)Br 15 s( 60.63%)p 0.37( 22.42%)d 0.28( 16.96%) 249. (0.00000) RY*(18)Br 15 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 250. (0.00000) RY*(19)Br 15 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 251. (0.00000) RY*(20)Br 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 252. (0.00000) RY*(21)Br 15 s( 86.61%)p 0.09( 8.23%)d 0.06( 5.16%) 253. (0.00000) RY*(22)Br 15 s( 1.52%)p 4.82( 7.34%)d59.87( 91.14%) 254. (0.00000) RY*(23)Br 15 s( 0.47%)p 2.16( 1.01%)d99.99( 98.52%) 255. (0.00000) RY*(24)Br 15 s( 0.00%)p 1.00( 44.02%)d 1.27( 55.98%) 256. (0.00000) RY*(25)Br 15 s( 0.00%)p 1.00( 2.20%)d44.52( 97.80%) 257. (0.00000) RY*(26)Br 15 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 258. (0.00000) RY*(27)Br 15 s( 1.95%)p46.28( 90.23%)d 4.01( 7.82%) 259. (0.00000) RY*(28)Br 15 s( 0.00%)p 1.00( 1.22%)d81.21( 98.78%) 260. (0.00000) RY*(29)Br 15 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 261. (0.00000) RY*(30)Br 15 s( 1.08%)p89.61( 96.73%)d 2.03( 2.19%) 262. (0.00000) RY*(31)Br 15 s( 1.71%)p 5.80( 9.90%)d51.80( 88.39%) 263. (0.00000) RY*(32)Br 15 s( 0.01%)p 1.00( 0.19%)d99.99( 99.81%) 264. (0.00000) RY*(33)Br 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 265. (0.00000) RY*(34)Br 15 s( 0.23%)p29.81( 6.89%)d99.99( 92.88%) 266. (0.00000) RY*(35)Br 15 s( 0.24%)p 3.72( 0.91%)d99.99( 98.85%) 267. (0.02224) BD*( 1) C 1 - C 2 ( 48.62%) 0.6973* C 1 s( 30.94%)p 2.23( 68.92%)d 0.00( 0.14%) -0.0001 -0.5560 -0.0154 0.0043 -0.0002 0.0107 0.0124 0.0001 0.0015 -0.4353 -0.0128 0.0007 -0.0044 -0.7060 0.0265 0.0034 -0.0008 -0.0020 0.0012 0.0056 -0.0024 -0.0264 -0.0071 0.0169 -0.0016 -0.0161 -0.0060 ( 51.38%) -0.7168* C 2 s( 32.87%)p 2.04( 67.02%)d 0.00( 0.11%) -0.0000 -0.5733 0.0071 -0.0011 0.0007 0.0098 0.0024 0.0013 0.0001 0.4403 -0.0357 0.0048 -0.0018 0.6889 0.0087 0.0126 -0.0033 -0.0005 0.0000 0.0003 -0.0010 -0.0130 -0.0071 0.0119 -0.0031 -0.0271 0.0009 268. (0.02224) BD*( 1) C 1 - C 6 ( 48.62%) 0.6973* C 1 s( 30.94%)p 2.23( 68.92%)d 0.00( 0.14%) -0.0001 -0.5560 -0.0154 0.0043 -0.0002 0.0107 0.0124 0.0001 0.0015 -0.4353 -0.0128 0.0007 -0.0044 0.7060 -0.0265 -0.0034 0.0008 -0.0020 0.0012 -0.0056 0.0024 0.0264 0.0071 0.0169 -0.0016 -0.0161 -0.0060 ( 51.38%) -0.7168* C 6 s( 32.87%)p 2.04( 67.02%)d 0.00( 0.11%) -0.0000 -0.5733 0.0071 -0.0011 0.0007 0.0098 0.0024 0.0013 0.0001 0.4403 -0.0357 0.0048 -0.0018 -0.6889 -0.0087 -0.0126 0.0033 -0.0005 0.0000 -0.0003 0.0010 0.0130 0.0071 0.0119 -0.0031 -0.0271 0.0009 269. (0.02330) BD*( 1) C 1 - H 14 ( 35.86%) 0.5988* C 1 s( 23.63%)p 3.23( 76.27%)d 0.00( 0.10%) 0.0000 0.4858 -0.0036 0.0179 -0.0002 0.6308 0.0008 0.0133 0.0021 -0.6037 -0.0027 -0.0119 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0264 -0.0074 -0.0000 0.0000 0.0000 -0.0000 0.0056 -0.0010 -0.0143 -0.0068 ( 64.14%) -0.8009* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0037 0.0005 -0.0119 0.0161 0.0000 270. (0.04212) BD*( 1) C 1 -Br 15 ( 48.14%) 0.6939* C 1 s( 14.60%)p 5.83( 85.09%)d 0.02( 0.31%) 0.0002 -0.3803 0.0341 0.0150 0.0004 0.7728 0.0276 -0.0136 -0.0042 0.5025 0.0032 -0.0120 -0.0026 -0.0000 -0.0000 -0.0000 0.0000 -0.0412 0.0077 -0.0000 0.0000 0.0000 -0.0000 -0.0274 0.0050 0.0238 0.0010 ( 51.86%) -0.7201*Br 15 s( 8.49%)p10.74( 91.19%)d 0.04( 0.31%) -0.0000 -0.0000 -0.0006 -0.2885 0.0410 0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0007 -0.8052 0.0414 0.0047 -0.0015 -0.0004 0.0000 -0.0000 -0.0005 -0.5111 0.0248 0.0047 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0441 0.0018 -0.0011 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0211 0.0001 -0.0008 0.0002 0.0270 -0.0021 0.0007 271. (0.01287) BD*( 1) C 2 - C 3 ( 50.80%) 0.7128* C 2 s( 37.48%)p 1.66( 62.38%)d 0.00( 0.14%) 0.0000 0.6120 -0.0161 -0.0003 0.0013 -0.0116 -0.0003 -0.0001 0.0000 0.7883 -0.0167 0.0110 0.0030 0.0056 -0.0419 -0.0032 -0.0016 -0.0007 0.0000 0.0009 -0.0007 -0.0053 0.0011 -0.0346 -0.0017 -0.0095 -0.0086 ( 49.20%) -0.7014* C 3 s( 38.13%)p 1.62( 61.76%)d 0.00( 0.10%) -0.0000 0.6170 -0.0249 0.0019 -0.0002 -0.0114 -0.0006 -0.0004 -0.0002 -0.7845 0.0188 0.0104 -0.0014 0.0141 -0.0370 0.0035 -0.0007 0.0005 -0.0000 0.0005 -0.0002 0.0083 0.0000 -0.0286 -0.0058 -0.0018 -0.0111 272. (0.08328) BD*( 2) C 2 - C 3 ( 56.09%) 0.7489* C 2 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) -0.0002 0.0084 -0.0008 0.0019 0.0001 0.9992 0.0130 -0.0123 0.0041 0.0086 0.0010 -0.0000 0.0003 -0.0128 0.0022 -0.0012 0.0002 0.0270 0.0060 -0.0137 0.0055 -0.0012 0.0005 0.0009 -0.0006 -0.0010 0.0008 ( 43.91%) -0.6627* C 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0000 0.0085 0.0023 0.0002 0.0002 0.9994 0.0126 0.0127 0.0057 -0.0081 -0.0005 -0.0003 0.0000 -0.0067 -0.0011 0.0002 -0.0004 -0.0168 -0.0060 -0.0189 0.0027 0.0003 0.0001 -0.0003 -0.0002 -0.0006 0.0003 273. (0.01235) BD*( 1) C 2 - H 13 ( 37.70%) 0.6140* C 2 s( 29.50%)p 2.39( 70.44%)d 0.00( 0.06%) 0.0004 -0.5428 -0.0182 0.0006 0.0005 -0.0083 -0.0002 -0.0002 0.0003 0.4257 0.0145 -0.0034 -0.0008 -0.7230 -0.0126 0.0059 0.0009 -0.0006 0.0007 -0.0002 0.0000 0.0139 0.0087 0.0017 0.0006 -0.0169 -0.0036 ( 62.30%) -0.7893* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0006 -0.0007 -0.0088 0.0190 274. (0.02540) BD*( 1) C 3 - C 4 ( 51.76%) 0.7194* C 3 s( 31.97%)p 2.12( 67.86%)d 0.01( 0.16%) 0.0001 0.5654 -0.0030 -0.0025 0.0018 -0.0060 -0.0000 0.0001 0.0000 0.4323 -0.0327 -0.0037 -0.0041 -0.7002 -0.0095 0.0126 0.0004 -0.0001 -0.0001 0.0006 0.0000 -0.0185 -0.0089 -0.0188 0.0058 0.0289 0.0021 ( 48.24%) -0.6946* C 4 s( 35.07%)p 1.85( 64.88%)d 0.00( 0.04%) -0.0000 0.5921 0.0104 -0.0006 -0.0000 0.0061 0.0002 -0.0000 0.0001 -0.3850 -0.0262 0.0048 0.0002 0.7070 0.0032 -0.0063 -0.0024 -0.0001 0.0000 0.0001 0.0001 -0.0037 -0.0121 -0.0062 0.0018 0.0121 0.0085 275. (0.01421) BD*( 1) C 3 - H 12 ( 37.91%) 0.6157* C 3 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.04%) 0.0004 -0.5451 -0.0232 -0.0003 0.0013 -0.0036 -0.0002 -0.0000 -0.0000 -0.4414 -0.0192 -0.0010 0.0009 -0.7118 -0.0040 -0.0049 0.0032 0.0003 -0.0002 0.0000 -0.0000 -0.0113 -0.0105 0.0092 -0.0010 -0.0088 -0.0060 ( 62.09%) -0.7879* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0010 0.0000 0.0103 0.0190 276. (0.02540) BD*( 1) C 4 - C 5 ( 48.24%) 0.6946* C 4 s( 35.07%)p 1.85( 64.88%)d 0.00( 0.04%) 0.0000 -0.5921 -0.0104 0.0006 0.0000 -0.0061 -0.0002 0.0000 -0.0001 0.3850 0.0262 -0.0048 -0.0002 0.7070 0.0032 -0.0063 -0.0024 0.0001 -0.0000 0.0001 0.0001 -0.0037 -0.0121 0.0062 -0.0018 -0.0121 -0.0085 ( 51.76%) -0.7194* C 5 s( 31.97%)p 2.12( 67.86%)d 0.01( 0.16%) -0.0001 -0.5654 0.0030 0.0025 -0.0018 0.0060 0.0000 -0.0001 -0.0000 -0.4323 0.0327 0.0037 0.0041 -0.7002 -0.0095 0.0126 0.0004 0.0001 0.0001 0.0006 0.0000 -0.0185 -0.0089 0.0188 -0.0058 -0.0289 -0.0021 277. (0.01529) BD*( 1) C 4 - N 9 ( 60.44%) 0.7774* C 4 s( 29.61%)p 2.37( 70.30%)d 0.00( 0.09%) 0.0000 0.5432 -0.0319 0.0013 -0.0002 -0.0002 0.0008 0.0004 -0.0000 0.8373 -0.0434 -0.0063 -0.0004 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0180 -0.0185 0.0013 -0.0157 ( 39.56%) -0.6289* N 9 s( 41.92%)p 1.38( 57.87%)d 0.00( 0.21%) 0.0000 0.6474 0.0080 -0.0037 0.0001 0.0237 -0.0000 -0.0001 0.0001 -0.7602 0.0112 0.0100 -0.0028 -0.0000 -0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0424 -0.0002 -0.0170 -0.0022 278. (0.38372) BD*( 2) C 4 - N 9 ( 74.92%) 0.8655* C 4 s( 0.01%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 -0.0070 0.0006 0.0004 0.0003 0.9989 0.0025 0.0236 0.0096 0.0049 0.0013 0.0011 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0320 0.0232 0.0000 0.0000 -0.0000 -0.0000 -0.0006 -0.0007 0.0002 0.0000 ( 25.08%) -0.5008* N 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0063 -0.0002 0.0002 0.0000 0.9993 0.0107 0.0051 0.0025 0.0258 0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0225 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0011 0.0000 0.0002 0.0000 279. (0.01287) BD*( 1) C 5 - C 6 ( 49.20%) 0.7014* C 5 s( 38.13%)p 1.62( 61.76%)d 0.00( 0.10%) 0.0000 -0.6170 0.0249 -0.0019 0.0002 0.0114 0.0006 0.0004 0.0002 0.7845 -0.0188 -0.0104 0.0014 0.0141 -0.0370 0.0035 -0.0007 -0.0005 0.0000 0.0005 -0.0002 0.0083 0.0000 0.0286 0.0058 0.0018 0.0111 ( 50.80%) -0.7128* C 6 s( 37.48%)p 1.66( 62.38%)d 0.00( 0.14%) -0.0000 -0.6120 0.0161 0.0003 -0.0013 0.0116 0.0003 0.0001 -0.0000 -0.7883 0.0167 -0.0110 -0.0030 0.0056 -0.0419 -0.0032 -0.0016 0.0007 -0.0000 0.0009 -0.0007 -0.0053 0.0011 0.0346 0.0017 0.0095 0.0086 280. (0.08328) BD*( 2) C 5 - C 6 ( 43.91%) 0.6627* C 5 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) -0.0000 -0.0085 -0.0023 -0.0002 -0.0002 -0.9994 -0.0126 -0.0127 -0.0057 0.0081 0.0005 0.0003 -0.0000 -0.0067 -0.0011 0.0002 -0.0004 0.0168 0.0060 -0.0189 0.0027 0.0003 0.0001 0.0003 0.0002 0.0006 -0.0003 ( 56.09%) -0.7489* C 6 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) 0.0002 -0.0084 0.0008 -0.0019 -0.0001 -0.9992 -0.0130 0.0123 -0.0041 -0.0086 -0.0010 0.0000 -0.0003 -0.0128 0.0022 -0.0012 0.0002 -0.0270 -0.0060 -0.0137 0.0055 -0.0012 0.0005 -0.0009 0.0006 0.0010 -0.0008 281. (0.01421) BD*( 1) C 5 - H 8 ( 37.91%) 0.6157* C 5 s( 29.76%)p 2.36( 70.19%)d 0.00( 0.04%) -0.0004 0.5451 0.0232 0.0003 -0.0013 0.0036 0.0002 0.0000 0.0000 0.4414 0.0192 0.0010 -0.0009 -0.7118 -0.0040 -0.0049 0.0032 -0.0003 0.0002 0.0000 -0.0000 -0.0113 -0.0105 -0.0092 0.0010 0.0088 0.0060 ( 62.09%) -0.7879* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0010 -0.0000 -0.0103 0.0190 282. (0.01235) BD*( 1) C 6 - H 7 ( 37.70%) 0.6140* C 6 s( 29.50%)p 2.39( 70.44%)d 0.00( 0.06%) -0.0004 0.5428 0.0182 -0.0006 -0.0005 0.0083 0.0002 0.0002 -0.0003 -0.4257 -0.0145 0.0034 0.0008 -0.7230 -0.0126 0.0059 0.0009 0.0006 -0.0007 -0.0002 0.0000 0.0139 0.0087 -0.0017 -0.0006 0.0169 0.0036 ( 62.30%) -0.7893* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0006 0.0007 0.0088 0.0190 283. (0.00960) BD*( 1) N 9 - H 10 ( 28.61%) 0.5349* N 9 s( 28.94%)p 2.45( 70.94%)d 0.00( 0.13%) 0.0003 -0.5379 0.0042 -0.0018 0.0001 0.0084 -0.0004 0.0001 -0.0000 -0.4574 0.0217 -0.0050 0.0018 -0.7068 -0.0061 0.0022 0.0022 0.0004 -0.0000 0.0005 0.0001 -0.0188 -0.0043 0.0077 -0.0014 -0.0289 0.0014 ( 71.39%) -0.8449* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0033 -0.0001 -0.0003 0.0087 0.0190 284. (0.00960) BD*( 1) N 9 - H 11 ( 28.61%) 0.5349* N 9 s( 28.94%)p 2.45( 70.94%)d 0.00( 0.13%) 0.0003 -0.5379 0.0042 -0.0018 0.0001 0.0084 -0.0004 0.0001 -0.0000 -0.4574 0.0217 -0.0050 0.0018 0.7068 0.0061 -0.0022 -0.0022 0.0004 -0.0000 -0.0005 -0.0001 0.0188 0.0043 0.0077 -0.0014 -0.0289 0.0014 ( 71.39%) -0.8449* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0033 -0.0001 -0.0003 0.0087 -0.0190 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 32.1 88.9 33.8 93.1 2.8 150.0 268.1 2.2 2. BD ( 1) C 1 - C 6 147.9 88.9 146.2 93.1 2.8 30.0 268.1 2.2 3. BD ( 1) C 1 - H 14 90.0 315.0 90.0 316.3 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.1 90.0 93.0 90.9 3.0 91.5 269.0 1.9 6. BD ( 2) C 2 - C 3 90.1 90.0 90.7 0.6 89.4 90.4 359.5 89.5 9. BD ( 1) C 3 - H 12 31.1 89.7 32.7 89.5 1.6 -- -- -- 12. BD ( 2) C 4 - N 9 90.0 90.9 90.0 180.4 89.6 90.0 181.5 89.4 13. BD ( 1) C 5 - C 6 90.1 270.0 88.5 269.0 1.9 87.0 90.9 3.0 14. BD ( 2) C 5 - C 6 90.1 270.0 89.6 359.5 89.5 89.3 0.6 89.4 15. BD ( 1) C 5 - H 8 148.9 89.7 147.3 89.5 1.6 -- -- -- 41. LP ( 2)Br 15 -- -- 90.0 297.1 -- -- -- -- 42. LP ( 3)Br 15 -- -- 0.0 0.0 -- -- -- -- 278. BD*( 2) C 4 - N 9 90.0 90.9 90.0 180.4 89.6 90.0 181.5 89.4 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 0.82 1.94 0.036 1. BD ( 1) C 1 - C 2 / 88. RY*( 2) C 3 2.39 1.93 0.061 1. BD ( 1) C 1 - C 2 /153. RY*( 1) C 6 0.98 1.77 0.037 1. BD ( 1) C 1 - C 2 /155. RY*( 3) C 6 0.59 1.72 0.029 1. BD ( 1) C 1 - C 2 /268. BD*( 1) C 1 - C 6 1.17 1.11 0.032 1. BD ( 1) C 1 - C 2 /269. BD*( 1) C 1 - H 14 0.62 1.08 0.023 1. BD ( 1) C 1 - C 2 /271. BD*( 1) C 2 - C 3 2.12 1.30 0.047 1. BD ( 1) C 1 - C 2 /275. BD*( 1) C 3 - H 12 2.84 1.10 0.050 1. BD ( 1) C 1 - C 2 /282. BD*( 1) C 6 - H 7 1.95 1.13 0.042 2. BD ( 1) C 1 - C 6 / 65. RY*( 1) C 2 0.98 1.77 0.037 2. BD ( 1) C 1 - C 6 / 67. RY*( 3) C 2 0.59 1.72 0.029 2. BD ( 1) C 1 - C 6 /131. RY*( 1) C 5 0.82 1.94 0.036 2. BD ( 1) C 1 - C 6 /132. RY*( 2) C 5 2.39 1.93 0.061 2. BD ( 1) C 1 - C 6 /267. BD*( 1) C 1 - C 2 1.17 1.11 0.032 2. BD ( 1) C 1 - C 6 /269. BD*( 1) C 1 - H 14 0.62 1.08 0.023 2. BD ( 1) C 1 - C 6 /273. BD*( 1) C 2 - H 13 1.95 1.13 0.042 2. BD ( 1) C 1 - C 6 /279. BD*( 1) C 5 - C 6 2.12 1.30 0.047 2. BD ( 1) C 1 - C 6 /281. BD*( 1) C 5 - H 8 2.84 1.10 0.050 3. BD ( 1) C 1 - H 14 / 66. RY*( 2) C 2 1.00 1.29 0.032 3. BD ( 1) C 1 - H 14 /154. RY*( 2) C 6 1.00 1.29 0.032 3. BD ( 1) C 1 - H 14 /270. BD*( 1) C 1 -Br 15 0.79 0.57 0.019 3. BD ( 1) C 1 - H 14 /271. BD*( 1) C 2 - C 3 1.82 1.13 0.041 3. BD ( 1) C 1 - H 14 /272. BD*( 2) C 2 - C 3 3.81 0.55 0.041 3. BD ( 1) C 1 - H 14 /279. BD*( 1) C 5 - C 6 1.82 1.13 0.041 3. BD ( 1) C 1 - H 14 /280. BD*( 2) C 5 - C 6 3.81 0.55 0.041 4. BD ( 1) C 1 -Br 15 / 66. RY*( 2) C 2 0.85 1.30 0.030 4. BD ( 1) C 1 -Br 15 /154. RY*( 2) C 6 0.85 1.30 0.030 4. BD ( 1) C 1 -Br 15 /271. BD*( 1) C 2 - C 3 1.12 1.15 0.033 4. BD ( 1) C 1 -Br 15 /272. BD*( 2) C 2 - C 3 5.89 0.56 0.051 4. BD ( 1) C 1 -Br 15 /279. BD*( 1) C 5 - C 6 1.12 1.15 0.033 4. BD ( 1) C 1 -Br 15 /280. BD*( 2) C 5 - C 6 5.89 0.56 0.051 5. BD ( 1) C 2 - C 3 / 44. RY*( 2) C 1 1.07 1.44 0.035 5. BD ( 1) C 2 - C 3 /109. RY*( 1) C 4 0.99 1.91 0.039 5. BD ( 1) C 2 - C 3 /110. RY*( 2) C 4 1.40 2.23 0.050 5. BD ( 1) C 2 - C 3 /267. BD*( 1) C 1 - C 2 1.94 1.19 0.043 5. BD ( 1) C 2 - C 3 /269. BD*( 1) C 1 - H 14 0.62 1.16 0.024 5. BD ( 1) C 2 - C 3 /270. BD*( 1) C 1 -Br 15 0.89 0.81 0.024 5. BD ( 1) C 2 - C 3 /273. BD*( 1) C 2 - H 13 1.01 1.20 0.031 5. BD ( 1) C 2 - C 3 /274. BD*( 1) C 3 - C 4 2.66 1.23 0.051 5. BD ( 1) C 2 - C 3 /275. BD*( 1) C 3 - H 12 1.83 1.17 0.041 5. BD ( 1) C 2 - C 3 /277. BD*( 1) C 4 - N 9 2.89 1.25 0.054 6. BD ( 2) C 2 - C 3 /269. BD*( 1) C 1 - H 14 2.15 0.68 0.036 6. BD ( 2) C 2 - C 3 /270. BD*( 1) C 1 -Br 15 4.71 0.33 0.037 6. BD ( 2) C 2 - C 3 /272. BD*( 2) C 2 - C 3 0.83 0.31 0.015 6. BD ( 2) C 2 - C 3 /278. BD*( 2) C 4 - N 9 33.61 0.24 0.083 7. BD ( 1) C 2 - H 13 / 43. RY*( 1) C 1 0.98 1.17 0.030 7. BD ( 1) C 2 - H 13 / 87. RY*( 1) C 3 1.84 1.79 0.051 7. BD ( 1) C 2 - H 13 / 89. RY*( 3) C 3 0.59 1.95 0.031 7. BD ( 1) C 2 - H 13 /268. BD*( 1) C 1 - C 6 3.25 0.96 0.050 7. BD ( 1) C 2 - H 13 /271. BD*( 1) C 2 - C 3 0.99 1.14 0.030 7. BD ( 1) C 2 - H 13 /274. BD*( 1) C 3 - C 4 5.01 1.00 0.063 7. BD ( 1) C 2 - H 13 /275. BD*( 1) C 3 - H 12 0.74 0.94 0.024 8. BD ( 1) C 3 - C 4 / 65. RY*( 1) C 2 1.51 1.79 0.047 8. BD ( 1) C 3 - C 4 / 66. RY*( 2) C 2 0.50 1.48 0.024 8. BD ( 1) C 3 - C 4 / 67. RY*( 3) C 2 1.42 1.74 0.045 8. BD ( 1) C 3 - C 4 /131. RY*( 1) C 5 1.41 1.97 0.047 8. BD ( 1) C 3 - C 4 /132. RY*( 2) C 5 0.59 1.95 0.030 8. BD ( 1) C 3 - C 4 /185. RY*( 1) N 9 1.33 1.94 0.046 8. BD ( 1) C 3 - C 4 /271. BD*( 1) C 2 - C 3 2.86 1.32 0.055 8. BD ( 1) C 3 - C 4 /273. BD*( 1) C 2 - H 13 2.48 1.15 0.048 8. BD ( 1) C 3 - C 4 /275. BD*( 1) C 3 - H 12 0.54 1.13 0.022 8. BD ( 1) C 3 - C 4 /276. BD*( 1) C 4 - C 5 2.02 1.18 0.044 8. BD ( 1) C 3 - C 4 /277. BD*( 1) C 4 - N 9 1.32 1.20 0.036 8. BD ( 1) C 3 - C 4 /281. BD*( 1) C 5 - H 8 1.71 1.13 0.039 8. BD ( 1) C 3 - C 4 /284. BD*( 1) N 9 - H 11 3.20 1.09 0.053 9. BD ( 1) C 3 - H 12 / 65. RY*( 1) C 2 1.33 1.61 0.042 9. BD ( 1) C 3 - H 12 /109. RY*( 1) C 4 1.04 1.68 0.037 9. BD ( 1) C 3 - H 12 /113. RY*( 5) C 4 0.89 2.96 0.046 9. BD ( 1) C 3 - H 12 /267. BD*( 1) C 1 - C 2 4.52 0.96 0.059 9. BD ( 1) C 3 - H 12 /271. BD*( 1) C 2 - C 3 1.92 1.15 0.042 9. BD ( 1) C 3 - H 12 /273. BD*( 1) C 2 - H 13 0.58 0.97 0.021 9. BD ( 1) C 3 - H 12 /276. BD*( 1) C 4 - C 5 3.85 1.00 0.055 9. BD ( 1) C 3 - H 12 /277. BD*( 1) C 4 - N 9 0.59 1.02 0.022 10. BD ( 1) C 4 - C 5 / 87. RY*( 1) C 3 1.41 1.97 0.047 10. BD ( 1) C 4 - C 5 / 88. RY*( 2) C 3 0.59 1.95 0.030 10. BD ( 1) C 4 - C 5 /153. RY*( 1) C 6 1.51 1.79 0.047 10. BD ( 1) C 4 - C 5 /154. RY*( 2) C 6 0.50 1.48 0.024 10. BD ( 1) C 4 - C 5 /155. RY*( 3) C 6 1.42 1.74 0.045 10. BD ( 1) C 4 - C 5 /185. RY*( 1) N 9 1.33 1.94 0.046 10. BD ( 1) C 4 - C 5 /274. BD*( 1) C 3 - C 4 2.02 1.18 0.044 10. BD ( 1) C 4 - C 5 /275. BD*( 1) C 3 - H 12 1.71 1.13 0.039 10. BD ( 1) C 4 - C 5 /277. BD*( 1) C 4 - N 9 1.32 1.20 0.036 10. BD ( 1) C 4 - C 5 /279. BD*( 1) C 5 - C 6 2.86 1.32 0.055 10. BD ( 1) C 4 - C 5 /281. BD*( 1) C 5 - H 8 0.54 1.13 0.022 10. BD ( 1) C 4 - C 5 /282. BD*( 1) C 6 - H 7 2.48 1.15 0.048 10. BD ( 1) C 4 - C 5 /283. BD*( 1) N 9 - H 10 3.20 1.09 0.053 11. BD ( 1) C 4 - N 9 / 87. RY*( 1) C 3 0.84 2.19 0.038 11. BD ( 1) C 4 - N 9 /131. RY*( 1) C 5 0.84 2.19 0.038 11. BD ( 1) C 4 - N 9 /271. BD*( 1) C 2 - C 3 0.92 1.54 0.034 11. BD ( 1) C 4 - N 9 /274. BD*( 1) C 3 - C 4 1.33 1.40 0.039 11. BD ( 1) C 4 - N 9 /276. BD*( 1) C 4 - C 5 1.33 1.40 0.039 11. BD ( 1) C 4 - N 9 /279. BD*( 1) C 5 - C 6 0.92 1.54 0.034 11. BD ( 1) C 4 - N 9 /283. BD*( 1) N 9 - H 10 0.54 1.31 0.024 11. BD ( 1) C 4 - N 9 /284. BD*( 1) N 9 - H 11 0.54 1.31 0.024 12. BD ( 2) C 4 - N 9 /208. RY*( 2) H 10 0.62 2.26 0.034 12. BD ( 2) C 4 - N 9 /213. RY*( 2) H 11 0.62 2.26 0.034 12. BD ( 2) C 4 - N 9 /272. BD*( 2) C 2 - C 3 4.85 0.42 0.041 12. BD ( 2) C 4 - N 9 /280. BD*( 2) C 5 - C 6 4.85 0.42 0.041 13. BD ( 1) C 5 - C 6 / 44. RY*( 2) C 1 1.07 1.44 0.035 13. BD ( 1) C 5 - C 6 /109. RY*( 1) C 4 0.99 1.91 0.039 13. BD ( 1) C 5 - C 6 /110. RY*( 2) C 4 1.40 2.23 0.050 13. BD ( 1) C 5 - C 6 /268. BD*( 1) C 1 - C 6 1.94 1.19 0.043 13. BD ( 1) C 5 - C 6 /269. BD*( 1) C 1 - H 14 0.62 1.16 0.024 13. BD ( 1) C 5 - C 6 /270. BD*( 1) C 1 -Br 15 0.89 0.81 0.024 13. BD ( 1) C 5 - C 6 /276. BD*( 1) C 4 - C 5 2.66 1.23 0.051 13. BD ( 1) C 5 - C 6 /277. BD*( 1) C 4 - N 9 2.89 1.25 0.054 13. BD ( 1) C 5 - C 6 /281. BD*( 1) C 5 - H 8 1.83 1.17 0.041 13. BD ( 1) C 5 - C 6 /282. BD*( 1) C 6 - H 7 1.01 1.20 0.031 14. BD ( 2) C 5 - C 6 /269. BD*( 1) C 1 - H 14 2.15 0.68 0.036 14. BD ( 2) C 5 - C 6 /270. BD*( 1) C 1 -Br 15 4.71 0.33 0.037 14. BD ( 2) C 5 - C 6 /278. BD*( 2) C 4 - N 9 33.61 0.24 0.083 14. BD ( 2) C 5 - C 6 /280. BD*( 2) C 5 - C 6 0.83 0.31 0.015 15. BD ( 1) C 5 - H 8 /109. RY*( 1) C 4 1.04 1.68 0.037 15. BD ( 1) C 5 - H 8 /113. RY*( 5) C 4 0.89 2.96 0.046 15. BD ( 1) C 5 - H 8 /153. RY*( 1) C 6 1.33 1.61 0.042 15. BD ( 1) C 5 - H 8 /268. BD*( 1) C 1 - C 6 4.52 0.96 0.059 15. BD ( 1) C 5 - H 8 /274. BD*( 1) C 3 - C 4 3.85 1.00 0.055 15. BD ( 1) C 5 - H 8 /277. BD*( 1) C 4 - N 9 0.59 1.02 0.022 15. BD ( 1) C 5 - H 8 /279. BD*( 1) C 5 - C 6 1.92 1.15 0.042 15. BD ( 1) C 5 - H 8 /282. BD*( 1) C 6 - H 7 0.58 0.97 0.021 16. BD ( 1) C 6 - H 7 / 43. RY*( 1) C 1 0.98 1.17 0.030 16. BD ( 1) C 6 - H 7 /131. RY*( 1) C 5 1.84 1.79 0.051 16. BD ( 1) C 6 - H 7 /133. RY*( 3) C 5 0.59 1.95 0.031 16. BD ( 1) C 6 - H 7 /267. BD*( 1) C 1 - C 2 3.25 0.96 0.050 16. BD ( 1) C 6 - H 7 /276. BD*( 1) C 4 - C 5 5.01 1.00 0.063 16. BD ( 1) C 6 - H 7 /279. BD*( 1) C 5 - C 6 0.99 1.14 0.030 16. BD ( 1) C 6 - H 7 /281. BD*( 1) C 5 - H 8 0.74 0.94 0.024 17. BD ( 1) N 9 - H 10 /109. RY*( 1) C 4 1.03 1.85 0.039 17. BD ( 1) N 9 - H 10 /110. RY*( 2) C 4 2.15 2.17 0.061 17. BD ( 1) N 9 - H 10 /112. RY*( 4) C 4 0.59 2.82 0.036 17. BD ( 1) N 9 - H 10 /276. BD*( 1) C 4 - C 5 4.59 1.17 0.066 17. BD ( 1) N 9 - H 10 /277. BD*( 1) C 4 - N 9 0.55 1.19 0.023 18. BD ( 1) N 9 - H 11 /109. RY*( 1) C 4 1.03 1.85 0.039 18. BD ( 1) N 9 - H 11 /110. RY*( 2) C 4 2.15 2.17 0.061 18. BD ( 1) N 9 - H 11 /112. RY*( 4) C 4 0.59 2.82 0.036 18. BD ( 1) N 9 - H 11 /274. BD*( 1) C 3 - C 4 4.59 1.17 0.066 18. BD ( 1) N 9 - H 11 /277. BD*( 1) C 4 - N 9 0.55 1.19 0.023 19. CR ( 1) C 1 / 67. RY*( 3) C 2 0.71 11.14 0.080 19. CR ( 1) C 1 /155. RY*( 3) C 6 0.71 11.14 0.080 19. CR ( 1) C 1 /270. BD*( 1) C 1 -Br 15 1.50 10.15 0.111 19. CR ( 1) C 1 /271. BD*( 1) C 2 - C 3 0.54 10.72 0.068 19. CR ( 1) C 1 /279. BD*( 1) C 5 - C 6 0.54 10.72 0.068 20. CR ( 1) C 2 / 44. RY*( 2) C 1 1.35 10.74 0.108 20. CR ( 1) C 2 / 88. RY*( 2) C 3 1.35 11.31 0.110 20. CR ( 1) C 2 /271. BD*( 1) C 2 - C 3 0.51 10.68 0.066 20. CR ( 1) C 2 /274. BD*( 1) C 3 - C 4 0.86 10.53 0.085 21. CR ( 1) C 3 / 67. RY*( 3) C 2 2.15 11.08 0.138 21. CR ( 1) C 3 /110. RY*( 2) C 4 1.40 11.52 0.114 21. CR ( 1) C 3 /267. BD*( 1) C 1 - C 2 0.82 10.48 0.083 21. CR ( 1) C 3 /271. BD*( 1) C 2 - C 3 0.78 10.66 0.082 21. CR ( 1) C 3 /276. BD*( 1) C 4 - C 5 0.67 10.52 0.076 22. CR ( 1) C 4 / 88. RY*( 2) C 3 1.26 11.39 0.107 22. CR ( 1) C 4 /132. RY*( 2) C 5 1.26 11.39 0.107 22. CR ( 1) C 4 /189. RY*( 5) N 9 0.57 11.15 0.071 23. CR ( 1) C 5 /110. RY*( 2) C 4 1.40 11.52 0.114 23. CR ( 1) C 5 /155. RY*( 3) C 6 2.15 11.08 0.138 23. CR ( 1) C 5 /268. BD*( 1) C 1 - C 6 0.82 10.48 0.083 23. CR ( 1) C 5 /274. BD*( 1) C 3 - C 4 0.67 10.52 0.076 23. CR ( 1) C 5 /279. BD*( 1) C 5 - C 6 0.78 10.66 0.082 24. CR ( 1) C 6 / 44. RY*( 2) C 1 1.35 10.74 0.108 24. CR ( 1) C 6 /132. RY*( 2) C 5 1.35 11.31 0.110 24. CR ( 1) C 6 /276. BD*( 1) C 4 - C 5 0.86 10.53 0.085 24. CR ( 1) C 6 /279. BD*( 1) C 5 - C 6 0.51 10.68 0.066 25. CR ( 1) N 9 /109. RY*( 1) C 4 3.59 15.36 0.210 25. CR ( 1) N 9 /207. RY*( 1) H 10 0.70 15.65 0.093 25. CR ( 1) N 9 /212. RY*( 1) H 11 0.70 15.65 0.093 25. CR ( 1) N 9 /274. BD*( 1) C 3 - C 4 0.55 14.68 0.080 25. CR ( 1) N 9 /276. BD*( 1) C 4 - C 5 0.55 14.68 0.080 28. CR ( 3)Br 15 / 48. RY*( 6) C 1 0.72 12.60 0.085 40. LP ( 1)Br 15 / 48. RY*( 6) C 1 0.61 1.96 0.031 41. LP ( 2)Br 15 / 43. RY*( 1) C 1 1.15 0.97 0.030 41. LP ( 2)Br 15 /267. BD*( 1) C 1 - C 2 0.67 0.76 0.020 41. LP ( 2)Br 15 /268. BD*( 1) C 1 - C 6 0.67 0.76 0.020 41. LP ( 2)Br 15 /269. BD*( 1) C 1 - H 14 1.95 0.73 0.034 42. LP ( 3)Br 15 / 44. RY*( 2) C 1 1.07 0.94 0.029 42. LP ( 3)Br 15 /267. BD*( 1) C 1 - C 2 1.44 0.69 0.028 42. LP ( 3)Br 15 /268. BD*( 1) C 1 - C 6 1.44 0.69 0.028 42. LP ( 3)Br 15 /272. BD*( 2) C 2 - C 3 1.70 0.29 0.020 42. LP ( 3)Br 15 /280. BD*( 2) C 5 - C 6 1.70 0.29 0.020 278. BD*( 2) C 4 - N 9 / 90. RY*( 4) C 3 0.69 0.84 0.049 278. BD*( 2) C 4 - N 9 /111. RY*( 3) C 4 1.52 1.91 0.109 278. BD*( 2) C 4 - N 9 /134. RY*( 4) C 5 0.69 0.84 0.049 278. BD*( 2) C 4 - N 9 /186. RY*( 2) N 9 2.74 0.57 0.080 278. BD*( 2) C 4 - N 9 /272. BD*( 2) C 2 - C 3 21.98 0.08 0.077 278. BD*( 2) C 4 - N 9 /280. BD*( 2) C 5 - C 6 21.98 0.08 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7NBr) 1. BD ( 1) C 1 - C 2 1.98140 -0.86180 275(v),88(v),271(g),282(v) 268(g),153(v),87(v),269(g) 155(v) 2. BD ( 1) C 1 - C 6 1.98140 -0.86180 281(v),132(v),279(g),273(v) 267(g),65(v),131(v),269(g) 67(v) 3. BD ( 1) C 1 - H 14 1.94488 -0.69717 272(v),280(v),271(v),279(v) 66(v),154(v),270(g) 4. BD ( 1) C 1 -Br 15 1.91289 -0.70796 272(v),280(v),271(v),279(v) 66(v),154(v) 5. BD ( 1) C 2 - C 3 1.98010 -0.93514 277(v),274(g),267(g),275(g) 110(v),44(v),273(g),109(v) 270(v),269(v) 6. BD ( 2) C 2 - C 3 1.79172 -0.46128 278(v),270(v),269(v),272(g) 7. BD ( 1) C 2 - H 13 1.97634 -0.70483 274(v),268(v),87(v),271(g) 43(v),275(v),89(v) 8. BD ( 1) C 3 - C 4 1.97207 -0.88691 284(v),271(g),273(v),276(g) 281(v),65(v),67(v),131(v) 185(v),277(g),132(v),275(g) 66(v) 9. BD ( 1) C 3 - H 12 1.97571 -0.70827 267(v),276(v),271(g),65(v) 109(v),113(v),277(v),273(v) 10. BD ( 1) C 4 - C 5 1.97207 -0.88691 283(v),279(g),282(v),274(g) 275(v),153(v),155(v),87(v) 185(v),277(g),88(v),281(g) 154(v) 11. BD ( 1) C 4 - N 9 1.99268 -1.10390 274(g),276(g),271(v),279(v) 87(v),131(v),283(g),284(g) 12. BD ( 2) C 4 - N 9 1.96484 -0.56385 272(v),280(v),208(v),213(v) 13. BD ( 1) C 5 - C 6 1.98010 -0.93514 277(v),276(g),268(g),281(g) 110(v),44(v),282(g),109(v) 270(v),269(v) 14. BD ( 2) C 5 - C 6 1.79172 -0.46128 278(v),270(v),269(v),280(g) 15. BD ( 1) C 5 - H 8 1.97571 -0.70827 268(v),274(v),279(g),153(v) 109(v),113(v),277(v),282(v) 16. BD ( 1) C 6 - H 7 1.97634 -0.70483 276(v),267(v),131(v),279(g) 43(v),281(v),133(v) 17. BD ( 1) N 9 - H 10 1.98850 -0.87844 276(v),110(v),109(v),112(v) 277(g) 18. BD ( 1) N 9 - H 11 1.98850 -0.87844 274(v),110(v),109(v),112(v) 277(g) 19. CR ( 1) C 1 1.99899 -10.28132 270(g),67(v),155(v),271(v) 279(v) 20. CR ( 1) C 2 1.99910 -10.23967 44(v),88(v),274(v),271(g) 21. CR ( 1) C 3 1.99898 -10.22668 67(v),110(v),267(v),271(g) 276(v) 22. CR ( 1) C 4 1.99916 -10.31956 88(v),132(v),189(v) 23. CR ( 1) C 5 1.99898 -10.22668 155(v),110(v),268(v),279(g) 274(v) 24. CR ( 1) C 6 1.99910 -10.23967 44(v),132(v),276(v),279(g) 25. CR ( 1) N 9 1.99933 -14.38586 109(v),207(v),212(v),274(v) 276(v) 26. CR ( 1)Br 15 2.00000 -481.66925 27. CR ( 2)Br 15 2.00000 -60.72361 28. CR ( 3)Br 15 1.99985 -11.69631 48(v) 29. CR ( 4)Br 15 2.00000 -56.19930 30. CR ( 5)Br 15 1.99991 -6.90187 31. CR ( 6)Br 15 2.00000 -56.19744 32. CR ( 7)Br 15 1.99995 -6.89692 33. CR ( 8)Br 15 2.00000 -56.19608 34. CR ( 9)Br 15 1.99999 -6.89336 35. CR ( 10)Br 15 1.99984 -2.77742 36. CR ( 11)Br 15 1.99997 -2.77405 37. CR ( 12)Br 15 1.99997 -2.76919 38. CR ( 13)Br 15 1.99992 -2.77751 39. CR ( 14)Br 15 1.99993 -2.76958 40. LP ( 1)Br 15 1.99612 -1.06001 48(v) 41. LP ( 2)Br 15 1.97315 -0.50972 269(v),43(v),267(v),268(v) 42. LP ( 3)Br 15 1.95791 -0.43833 272(r),280(r),267(v),268(v) 44(v) 43. RY*( 1) C 1 0.00710 0.46263 44. RY*( 2) C 1 0.00580 0.50112 45. RY*( 3) C 1 0.00219 1.27039 46. RY*( 4) C 1 0.00160 0.90801 47. RY*( 5) C 1 0.00108 0.99459 48. RY*( 6) C 1 0.00067 0.90126 49. RY*( 7) C 1 0.00043 1.34335 50. RY*( 8) C 1 0.00042 1.40690 51. RY*( 9) C 1 0.00017 2.51635 52. RY*( 10) C 1 0.00008 1.81322 53. RY*( 11) C 1 0.00009 1.13234 54. RY*( 12) C 1 0.00003 2.30881 55. RY*( 13) C 1 0.00001 0.48390 56. RY*( 14) C 1 0.00001 2.60063 57. RY*( 15) C 1 0.00001 2.41309 58. RY*( 16) C 1 0.00000 2.52174 59. RY*( 17) C 1 0.00001 1.94212 60. RY*( 18) C 1 0.00001 2.94123 61. RY*( 19) C 1 0.00000 21.25417 62. RY*( 20) C 1 0.00000 3.00922 63. RY*( 21) C 1 0.00000 3.35746 64. RY*( 22) C 1 0.00000 2.49820 65. RY*( 1) C 2 0.00572 0.90513 66. RY*( 2) C 2 0.00325 0.59352 67. RY*( 3) C 2 0.00217 0.85727 68. RY*( 4) C 2 0.00067 1.07802 69. RY*( 5) C 2 0.00056 1.14117 70. RY*( 6) C 2 0.00038 0.85266 71. RY*( 7) C 2 0.00025 2.59923 72. RY*( 8) C 2 0.00018 1.86572 73. RY*( 9) C 2 0.00010 1.78259 74. RY*( 10) C 2 0.00006 2.13088 75. RY*( 11) C 2 0.00005 2.63401 76. RY*( 12) C 2 0.00003 1.56597 77. RY*( 13) C 2 0.00003 2.00406 78. RY*( 14) C 2 0.00001 2.35324 79. RY*( 15) C 2 0.00000 1.09702 80. RY*( 16) C 2 0.00000 3.11477 81. RY*( 17) C 2 0.00000 2.63815 82. RY*( 18) C 2 0.00001 2.48981 83. RY*( 19) C 2 0.00000 19.94777 84. RY*( 20) C 2 0.00000 3.07404 85. RY*( 21) C 2 0.00000 1.12522 86. RY*( 22) C 2 0.00001 2.39583 87. RY*( 1) C 3 0.00613 1.08163 88. RY*( 2) C 3 0.00277 1.06562 89. RY*( 3) C 3 0.00117 1.24556 90. RY*( 4) C 3 0.00053 0.61240 91. RY*( 5) C 3 0.00041 1.27024 92. RY*( 6) C 3 0.00032 0.73927 93. RY*( 7) C 3 0.00024 1.45631 94. RY*( 8) C 3 0.00017 1.08490 95. RY*( 9) C 3 0.00013 1.51468 96. RY*( 10) C 3 0.00007 2.66800 97. RY*( 11) C 3 0.00007 2.20529 98. RY*( 12) C 3 0.00004 2.97194 99. RY*( 13) C 3 0.00004 4.74855 100. RY*( 14) C 3 0.00002 2.31345 101. RY*( 15) C 3 0.00001 2.27365 102. RY*( 16) C 3 0.00000 2.72753 103. RY*( 17) C 3 0.00000 2.66363 104. RY*( 18) C 3 0.00000 2.77492 105. RY*( 19) C 3 0.00000 0.68858 106. RY*( 20) C 3 0.00000 3.13814 107. RY*( 21) C 3 0.00000 17.47128 108. RY*( 22) C 3 0.00000 1.60144 109. RY*( 1) C 4 0.00530 0.97174 110. RY*( 2) C 4 0.00515 1.29155 111. RY*( 3) C 4 0.00239 1.68305 112. RY*( 4) C 4 0.00168 1.94098 113. RY*( 5) C 4 0.00146 2.24949 114. RY*( 6) C 4 0.00085 1.29528 115. RY*( 7) C 4 0.00050 2.03835 116. RY*( 8) C 4 0.00042 1.07713 117. RY*( 9) C 4 0.00014 4.66477 118. RY*( 10) C 4 0.00009 2.31267 119. RY*( 11) C 4 0.00006 2.30546 120. RY*( 12) C 4 0.00004 1.11126 121. RY*( 13) C 4 0.00003 2.30989 122. RY*( 14) C 4 0.00003 4.03674 123. RY*( 15) C 4 0.00001 2.78238 124. RY*( 16) C 4 0.00000 2.11668 125. RY*( 17) C 4 0.00000 2.26426 126. RY*( 18) C 4 0.00001 1.41047 127. RY*( 19) C 4 0.00000 2.29007 128. RY*( 20) C 4 0.00000 3.31477 129. RY*( 21) C 4 0.00000 2.51065 130. RY*( 22) C 4 0.00000 12.10791 131. RY*( 1) C 5 0.00613 1.08163 132. RY*( 2) C 5 0.00277 1.06562 133. RY*( 3) C 5 0.00117 1.24556 134. RY*( 4) C 5 0.00053 0.61240 135. RY*( 5) C 5 0.00041 1.27024 136. RY*( 6) C 5 0.00032 0.73927 137. RY*( 7) C 5 0.00024 1.45631 138. RY*( 8) C 5 0.00017 1.08490 139. RY*( 9) C 5 0.00013 1.51468 140. RY*( 10) C 5 0.00007 2.66800 141. RY*( 11) C 5 0.00007 2.20529 142. RY*( 12) C 5 0.00004 2.97194 143. RY*( 13) C 5 0.00004 4.74855 144. RY*( 14) C 5 0.00002 2.31345 145. RY*( 15) C 5 0.00001 2.27365 146. RY*( 16) C 5 0.00000 2.72753 147. RY*( 17) C 5 0.00000 2.66363 148. RY*( 18) C 5 0.00000 2.77492 149. RY*( 19) C 5 0.00000 0.68858 150. RY*( 20) C 5 0.00000 3.13814 151. RY*( 21) C 5 0.00000 17.47128 152. RY*( 22) C 5 0.00000 1.60144 153. RY*( 1) C 6 0.00572 0.90513 154. RY*( 2) C 6 0.00325 0.59352 155. RY*( 3) C 6 0.00217 0.85727 156. RY*( 4) C 6 0.00067 1.07802 157. RY*( 5) C 6 0.00056 1.14117 158. RY*( 6) C 6 0.00038 0.85266 159. RY*( 7) C 6 0.00025 2.59923 160. RY*( 8) C 6 0.00018 1.86572 161. RY*( 9) C 6 0.00010 1.78259 162. RY*( 10) C 6 0.00006 2.13088 163. RY*( 11) C 6 0.00005 2.63401 164. RY*( 12) C 6 0.00003 1.56597 165. RY*( 13) C 6 0.00003 2.00406 166. RY*( 14) C 6 0.00001 2.35324 167. RY*( 15) C 6 0.00000 1.09702 168. RY*( 16) C 6 0.00000 3.11477 169. RY*( 17) C 6 0.00000 2.63815 170. RY*( 18) C 6 0.00001 2.48981 171. RY*( 19) C 6 0.00000 19.94777 172. RY*( 20) C 6 0.00000 3.07404 173. RY*( 21) C 6 0.00000 1.12522 174. RY*( 22) C 6 0.00001 2.39583 175. RY*( 1) H 7 0.00043 1.18022 176. RY*( 2) H 7 0.00017 1.91992 177. RY*( 3) H 7 0.00017 1.76767 178. RY*( 4) H 7 0.00005 2.35628 179. RY*( 5) H 7 0.00003 2.31157 180. RY*( 1) H 8 0.00083 1.08424 181. RY*( 2) H 8 0.00023 1.76880 182. RY*( 3) H 8 0.00016 2.01315 183. RY*( 4) H 8 0.00004 2.43549 184. RY*( 5) H 8 0.00005 2.25022 185. RY*( 1) N 9 0.00286 1.04963 186. RY*( 2) N 9 0.00234 0.34092 187. RY*( 3) N 9 0.00035 1.88195 188. RY*( 4) N 9 0.00030 1.35171 189. RY*( 5) N 9 0.00028 0.82766 190. RY*( 6) N 9 0.00017 0.79403 191. RY*( 7) N 9 0.00009 2.17942 192. RY*( 8) N 9 0.00003 1.51426 193. RY*( 9) N 9 0.00003 1.03546 194. RY*( 10) N 9 0.00003 1.13870 195. RY*( 11) N 9 0.00001 0.78051 196. RY*( 12) N 9 0.00000 4.35737 197. RY*( 13) N 9 0.00000 1.19440 198. RY*( 14) N 9 0.00000 4.48660 199. RY*( 15) N 9 0.00000 34.68890 200. RY*( 16) N 9 0.00000 4.49360 201. RY*( 17) N 9 0.00000 0.43650 202. RY*( 18) N 9 0.00001 4.60191 203. RY*( 19) N 9 0.00000 2.10067 204. RY*( 20) N 9 0.00000 4.61554 205. RY*( 21) N 9 0.00000 3.62150 206. RY*( 22) N 9 0.00000 4.80812 207. RY*( 1) H 10 0.00079 1.26340 208. RY*( 2) H 10 0.00053 1.69923 209. RY*( 3) H 10 0.00020 1.76931 210. RY*( 4) H 10 0.00009 2.14940 211. RY*( 5) H 10 0.00003 2.41419 212. RY*( 1) H 11 0.00079 1.26340 213. RY*( 2) H 11 0.00053 1.69923 214. RY*( 3) H 11 0.00020 1.76931 215. RY*( 4) H 11 0.00009 2.14940 216. RY*( 5) H 11 0.00003 2.41419 217. RY*( 1) H 12 0.00083 1.08424 218. RY*( 2) H 12 0.00023 1.76880 219. RY*( 3) H 12 0.00016 2.01315 220. RY*( 4) H 12 0.00004 2.43549 221. RY*( 5) H 12 0.00005 2.25022 222. RY*( 1) H 13 0.00043 1.18022 223. RY*( 2) H 13 0.00017 1.91992 224. RY*( 3) H 13 0.00017 1.76767 225. RY*( 4) H 13 0.00005 2.35628 226. RY*( 5) H 13 0.00003 2.31157 227. RY*( 1) H 14 0.00119 0.62037 228. RY*( 2) H 14 0.00017 2.09809 229. RY*( 3) H 14 0.00008 1.91350 230. RY*( 4) H 14 0.00009 2.02673 231. RY*( 5) H 14 0.00005 2.54844 232. RY*( 1)Br 15 0.00138 0.48333 233. RY*( 2)Br 15 0.00120 0.48247 234. RY*( 3)Br 15 0.00074 0.47515 235. RY*( 4)Br 15 0.00017 0.28516 236. RY*( 5)Br 15 0.00010 0.41885 237. RY*( 6)Br 15 0.00006 0.22089 238. RY*( 7)Br 15 0.00005 0.45076 239. RY*( 8)Br 15 0.00002 0.83564 240. RY*( 9)Br 15 0.00001 1.03597 241. RY*( 10)Br 15 0.00002 1.39185 242. RY*( 11)Br 15 0.00000 95.97284 243. RY*( 12)Br 15 0.00001 0.15761 244. RY*( 13)Br 15 0.00000 3.25686 245. RY*( 14)Br 15 0.00000 10.97745 246. RY*( 15)Br 15 0.00000 284.54884 247. RY*( 16)Br 15 0.00000 964.46600 248. RY*( 17)Br 15 0.00000 1.06173 249. RY*( 18)Br 15 0.00000 3.44360 250. RY*( 19)Br 15 0.00000 10.83763 251. RY*( 20)Br 15 0.00000 284.53183 252. RY*( 21)Br 15 0.00000 13.46461 253. RY*( 22)Br 15 0.00000 1.78094 254. RY*( 23)Br 15 0.00000 5.95188 255. RY*( 24)Br 15 0.00000 0.58205 256. RY*( 25)Br 15 0.00000 1.60791 257. RY*( 26)Br 15 0.00000 6.02389 258. RY*( 27)Br 15 0.00000 3.69825 259. RY*( 28)Br 15 0.00000 1.79633 260. RY*( 29)Br 15 0.00000 6.04573 261. RY*( 30)Br 15 0.00000 10.31818 262. RY*( 31)Br 15 0.00000 1.73777 263. RY*( 32)Br 15 0.00000 6.03193 264. RY*( 33)Br 15 0.00000 284.55843 265. RY*( 34)Br 15 0.00000 1.68996 266. RY*( 35)Br 15 0.00000 5.95661 267. BD*( 1) C 1 - C 2 0.02224 0.25064 268. BD*( 1) C 1 - C 6 0.02224 0.25064 269. BD*( 1) C 1 - H 14 0.02330 0.22240 270. BD*( 1) C 1 -Br 15 0.04212 -0.12894 271. BD*( 1) C 2 - C 3 0.01287 0.43709 272. BD*( 2) C 2 - C 3 0.08328 -0.14753 273. BD*( 1) C 2 - H 13 0.01235 0.26385 274. BD*( 1) C 3 - C 4 0.02540 0.29450 275. BD*( 1) C 3 - H 12 0.01421 0.23941 276. BD*( 1) C 4 - C 5 0.02540 0.29450 277. BD*( 1) C 4 - N 9 0.01529 0.31590 278. BD*( 2) C 4 - N 9 0.38372 -0.22628 272(v),280(v),186(g),111(g) 90(v),134(v) 279. BD*( 1) C 5 - C 6 0.01287 0.43709 280. BD*( 2) C 5 - C 6 0.08328 -0.14753 281. BD*( 1) C 5 - H 8 0.01421 0.23941 282. BD*( 1) C 6 - H 7 0.01235 0.26385 283. BD*( 1) N 9 - H 10 0.00960 0.20360 284. BD*( 1) N 9 - H 11 0.00960 0.20360 ------------------------------- Total Lewis 83.06710 ( 98.8894%) Valence non-Lewis 0.82431 ( 0.9813%) Rydberg non-Lewis 0.10859 ( 0.1293%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C6H7Br1N1(1+)\ESSELMAN\21 -Jan-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H 7NBr(+1) para-bromoarenium cation aniline\\1,1\C\C,1,1.477012687\C,2,1 .343861934,1,122.0285628\C,3,1.439593219,2,119.9528846,1,-0.19748633,0 \C,4,1.439593219,3,120.2818593,2,-0.94952967,0\C,1,1.477012687,2,115.7 359608,3,1.26017048,0\H,6,1.083035461,1,117.3637681,2,179.0154896,0\H, 5,1.083485882,6,121.0270926,1,-179.4947402,0\N,4,1.316768493,5,119.859 0643,6,-179.010256,0\H,9,1.01183674,4,121.5522436,5,179.8007145,0\H,9, 1.01183674,4,121.5522436,5,0.15924261,0\H,3,1.083485882,4,119.0193209, 5,179.352073,0\H,2,1.083035461,1,117.3637681,6,-179.0154896,0\H,1,1.09 1706598,2,111.6688716,3,130.5020352,0\Br,1,2.009852252,2,107.0933932,3 ,-118.0548597,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2861.5707263\ RMSD=4.923e-09\Dipole=2.6941374,-1.4506353,1.7117563\Quadrupole=10.042 8511,-11.6857381,1.6428869,-3.7113225,8.8245398,-2.2232923\PG=CS [SG(C 2H1Br1N1),X(C4H6)]\\@ The archive entry for this job was punched. It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 2 minutes 13.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 13.8 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 21 08:08:46 2025.