Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261954/Gau-950974.inp" -scrdir="/scratch/webmo-1704971/261954/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 950975. 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 14-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------- C6H5Br bromobenzene ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 Br 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.39106 B2 1.39106 B3 1.39175 B4 1.38798 B5 1.39175 B6 1.08169 B7 1.91961 B8 1.08169 B9 1.08348 B10 1.08305 B11 1.08348 A1 119.71949 A2 120.45392 A3 118.97016 A4 120.45392 A5 120.64692 A6 119.28382 A7 120.38293 A8 119.30313 A9 120.14025 A10 120.24296 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391062 3 6 0 1.208086 0.000000 2.080687 4 6 0 2.415481 0.000000 1.388461 5 6 0 2.394734 0.000000 0.000634 6 6 0 1.199743 0.000000 -0.705404 7 1 0 1.203387 0.000000 -1.787091 8 35 0 4.054814 0.000000 -0.963239 9 1 0 3.356692 0.000000 1.921547 10 1 0 1.217985 0.000000 3.164124 11 1 0 -0.936617 0.000000 1.934880 12 1 0 -0.936017 0.000000 -0.545715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391062 0.000000 3 C 2.405978 1.391062 0.000000 4 C 2.786103 2.415482 1.391754 0.000000 5 C 2.394734 2.769123 2.394734 1.387982 0.000000 6 C 1.391754 2.415482 2.786103 2.421216 1.387982 7 H 2.154491 3.398352 3.867780 3.399014 2.148318 8 Br 4.167655 4.688737 4.167655 2.866690 1.919614 9 H 3.867780 3.398352 2.154491 1.081693 2.148318 10 H 3.390452 2.151100 1.083482 2.141722 3.375263 11 H 2.149654 1.083046 2.149654 3.396341 3.852169 12 H 1.083482 2.151100 3.390452 3.869570 3.375263 6 7 8 9 10 6 C 0.000000 7 H 1.081693 0.000000 8 Br 2.866690 2.968058 0.000000 9 H 3.399014 4.288440 2.968058 0.000000 10 H 3.869570 4.951236 5.008266 2.473472 0.000000 11 H 3.396341 4.293330 5.771783 4.293330 2.480594 12 H 2.141722 2.473472 5.008266 4.951236 4.289828 11 12 11 H 0.000000 12 H 2.480594 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.202989 -2.179164 2 6 0 0.000000 0.000000 -2.877642 3 6 0 -0.000000 -1.202989 -2.179164 4 6 0 0.000000 -1.210608 -0.787431 5 6 0 0.000000 0.000000 -0.108519 6 6 0 0.000000 1.210608 -0.787431 7 1 0 -0.000000 2.144220 -0.241145 8 35 0 -0.000000 -0.000000 1.811095 9 1 0 -0.000000 -2.144220 -0.241145 10 1 0 0.000000 -2.144914 -2.714617 11 1 0 0.000000 0.000000 -3.960688 12 1 0 0.000000 2.144914 -2.714617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7139368 0.9838334 0.8393184 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 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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.2428652286 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 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= 245 RedAO= T EigKep= 3.54D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 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 (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=572141289. 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) = -2805.85649299 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.81982 -62.47406 -56.29389 -56.29000 -56.28991 Alpha occ. eigenvalues -- -10.23823 -10.19302 -10.19300 -10.19159 -10.19154 Alpha occ. eigenvalues -- -10.18823 -8.69258 -6.52361 -6.51115 -6.51089 Alpha occ. eigenvalues -- -2.63398 -2.63033 -2.63020 -2.62023 -2.62021 Alpha occ. eigenvalues -- -0.88585 -0.81231 -0.76914 -0.73605 -0.62858 Alpha occ. eigenvalues -- -0.60985 -0.53461 -0.47770 -0.47164 -0.44400 Alpha occ. eigenvalues -- -0.42874 -0.39864 -0.37015 -0.36262 -0.32207 Alpha occ. eigenvalues -- -0.29544 -0.27499 -0.25387 Alpha virt. eigenvalues -- -0.03183 -0.03098 -0.01984 0.00108 0.01817 Alpha virt. eigenvalues -- 0.01910 0.04444 0.04529 0.04563 0.05273 Alpha virt. eigenvalues -- 0.07216 0.07222 0.07905 0.08303 0.09969 Alpha virt. eigenvalues -- 0.11156 0.11773 0.12050 0.12993 0.13089 Alpha virt. eigenvalues -- 0.13874 0.15217 0.15467 0.16211 0.17443 Alpha virt. eigenvalues -- 0.18268 0.18785 0.19142 0.19283 0.20166 Alpha virt. eigenvalues -- 0.21163 0.22318 0.22953 0.23832 0.23953 Alpha virt. eigenvalues -- 0.24973 0.26957 0.28753 0.29809 0.30881 Alpha virt. eigenvalues -- 0.31241 0.33100 0.34902 0.38070 0.38716 Alpha virt. eigenvalues -- 0.39742 0.41117 0.44364 0.47294 0.49486 Alpha virt. eigenvalues -- 0.50051 0.50228 0.50697 0.50739 0.52423 Alpha virt. eigenvalues -- 0.52947 0.54683 0.56840 0.56907 0.57093 Alpha virt. eigenvalues -- 0.59668 0.61757 0.62577 0.63236 0.63506 Alpha virt. eigenvalues -- 0.63869 0.64247 0.68611 0.68700 0.69744 Alpha virt. eigenvalues -- 0.75045 0.75465 0.75911 0.76358 0.79415 Alpha virt. eigenvalues -- 0.79541 0.79550 0.81236 0.81855 0.82348 Alpha virt. eigenvalues -- 0.83152 0.87353 0.89678 0.90016 0.95054 Alpha virt. eigenvalues -- 1.00295 1.04103 1.10761 1.11206 1.11877 Alpha virt. eigenvalues -- 1.19199 1.21342 1.22048 1.22435 1.27130 Alpha virt. eigenvalues -- 1.28575 1.28919 1.31461 1.31813 1.32628 Alpha virt. eigenvalues -- 1.33024 1.45868 1.48782 1.49029 1.50356 Alpha virt. eigenvalues -- 1.53926 1.54521 1.55104 1.57481 1.59232 Alpha virt. eigenvalues -- 1.65489 1.76601 1.79920 1.82258 1.84165 Alpha virt. eigenvalues -- 1.90032 1.90576 1.94010 1.98379 2.01430 Alpha virt. eigenvalues -- 2.07898 2.10182 2.16174 2.19753 2.20771 Alpha virt. eigenvalues -- 2.29740 2.32708 2.34040 2.45854 2.54243 Alpha virt. eigenvalues -- 2.61667 2.64396 2.66020 2.69717 2.72835 Alpha virt. eigenvalues -- 2.74599 2.75475 2.79453 2.81337 2.82528 Alpha virt. eigenvalues -- 2.82933 2.83628 2.94150 2.98387 3.03599 Alpha virt. eigenvalues -- 3.06263 3.09294 3.11144 3.11994 3.20401 Alpha virt. eigenvalues -- 3.21214 3.21491 3.27145 3.27754 3.28353 Alpha virt. eigenvalues -- 3.32354 3.33824 3.37078 3.38413 3.42568 Alpha virt. eigenvalues -- 3.43660 3.48488 3.54660 3.55575 3.56248 Alpha virt. eigenvalues -- 3.58419 3.58627 3.58668 3.63203 3.72832 Alpha virt. eigenvalues -- 3.73202 3.74608 3.78785 3.80990 3.85477 Alpha virt. eigenvalues -- 3.86900 3.90047 3.92004 3.93628 3.97408 Alpha virt. eigenvalues -- 4.03252 4.43373 4.50428 4.61491 4.75852 Alpha virt. eigenvalues -- 4.81291 5.26037 6.19188 6.23673 6.24141 Alpha virt. eigenvalues -- 6.39976 6.40003 6.97765 7.56176 7.67764 Alpha virt. eigenvalues -- 7.85708 23.58302 23.97811 23.98377 24.02792 Alpha virt. eigenvalues -- 24.04804 24.10989 48.10423 289.76985 289.88808 Alpha virt. eigenvalues -- 290.087981020.94064 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B1)--O (B2)--O Eigenvalues -- -482.81982 -62.47406 -56.29389 -56.29000 -56.28991 1 1 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 2 2S 0.00000 0.00001 0.00000 0.00000 -0.00000 3 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 4 2PY -0.00000 -0.00002 0.00001 0.00000 -0.00001 5 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 6 3S -0.00000 -0.00005 -0.00013 0.00000 0.00001 7 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 8 3PY 0.00001 0.00007 -0.00007 0.00000 0.00004 9 3PZ -0.00000 -0.00004 -0.00007 0.00000 0.00004 10 4S 0.00010 0.00137 0.00174 0.00000 0.00018 11 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 12 4PY -0.00004 -0.00054 -0.00041 0.00000 -0.00066 13 4PZ 0.00003 0.00045 0.00050 0.00000 -0.00052 14 5S 0.00058 0.00811 0.00976 0.00000 0.00036 15 5PX 0.00000 0.00000 0.00000 -0.00024 0.00000 16 5PY -0.00011 -0.00156 -0.00123 0.00000 0.00548 17 5PZ 0.00005 0.00073 0.00117 0.00000 0.00712 18 6D 0 -0.00000 -0.00002 -0.00001 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00001 0.00019 0.00003 0.00000 -0.00003 24 7D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 25 7D-1 0.00002 0.00030 -0.00016 0.00000 0.00005 26 7D+2 0.00000 0.00004 -0.00001 0.00000 -0.00006 27 7D-2 0.00000 0.00000 0.00000 -0.00001 0.00000 28 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S -0.00000 -0.00000 -0.00001 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 32 2PZ -0.00000 -0.00001 0.00001 0.00000 0.00000 33 3S 0.00000 0.00002 0.00010 0.00000 0.00000 34 3PX 0.00000 0.00000 0.00000 -0.00000 0.00000 35 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 36 3PZ 0.00000 0.00003 -0.00005 0.00000 0.00000 37 4S -0.00011 -0.00158 -0.00069 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 -0.00064 40 4PZ -0.00005 -0.00073 -0.00038 0.00000 0.00000 41 5S -0.00058 -0.00815 -0.00672 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00020 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.00799 44 5PZ -0.00010 -0.00139 -0.00127 0.00000 0.00000 45 6D 0 0.00000 0.00001 -0.00001 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00000 -0.00000 -0.00001 0.00000 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00001 0.00017 0.00004 0.00000 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 53 7D+2 0.00001 0.00018 0.00005 0.00000 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 58 2PY 0.00000 0.00002 -0.00001 0.00000 -0.00001 59 2PZ 0.00000 0.00001 -0.00001 0.00000 0.00001 60 3S -0.00000 -0.00005 -0.00013 0.00000 -0.00001 61 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 62 3PY -0.00001 -0.00007 0.00007 0.00000 0.00004 63 3PZ -0.00000 -0.00004 -0.00007 0.00000 -0.00004 64 4S 0.00010 0.00137 0.00174 0.00000 -0.00018 65 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 66 4PY 0.00004 0.00054 0.00041 0.00000 -0.00066 67 4PZ 0.00003 0.00045 0.00050 0.00000 0.00052 68 5S 0.00058 0.00811 0.00976 0.00000 -0.00036 69 5PX 0.00000 0.00000 0.00000 -0.00024 0.00000 70 5PY 0.00011 0.00156 0.00123 0.00000 0.00548 71 5PZ 0.00005 0.00073 0.00117 0.00000 -0.00712 72 6D 0 -0.00000 -0.00002 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0.00000 -0.00008 -0.00002 0.01395 0.04496 237 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 238 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 239 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 240 12 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00003 241 2S 0.00000 0.00000 0.00000 -0.00003 -0.00062 242 3S 0.00000 0.00000 0.00000 -0.00027 -0.00125 243 4PX -0.00000 0.00000 -0.00000 0.00000 0.00000 244 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00003 245 4PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 236 237 238 239 240 236 3S 0.02462 237 4PX 0.00000 0.00050 238 4PY 0.00000 0.00000 0.00018 239 4PZ 0.00000 0.00000 0.00000 0.00190 240 12 H 1S -0.00027 0.00000 -0.00000 -0.00000 0.08331 241 2S -0.00133 -0.00000 -0.00001 -0.00002 0.08719 242 3S -0.00144 0.00000 -0.00006 -0.00003 0.01383 243 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 244 4PY -0.00008 0.00000 0.00000 -0.00000 0.00000 245 4PZ -0.00002 0.00000 0.00000 0.00000 0.00000 241 242 243 244 245 241 2S 0.18376 242 3S 0.04441 0.02418 243 4PX 0.00000 0.00000 0.00049 244 4PY 0.00000 0.00000 0.00000 0.00148 245 4PZ 0.00000 0.00000 0.00000 0.00000 0.00060 Gross orbital populations: 1 1 1 C 1S 1.10326 2 2S 0.88524 3 2PX 0.17090 4 2PY 0.24006 5 2PZ 0.24116 6 3S 0.78004 7 3PX 0.41976 8 3PY 0.51782 9 3PZ 0.52404 10 4S 0.37310 11 4PX 0.34091 12 4PY 0.19332 13 4PZ 0.16820 14 5S -0.02391 15 5PX 0.01892 16 5PY -0.00005 17 5PZ -0.00961 18 6D 0 0.00486 19 6D+1 0.00167 20 6D-1 0.00541 21 6D+2 0.00246 22 6D-2 0.00102 23 7D 0 0.01421 24 7D+1 0.02065 25 7D-1 0.01870 26 7D+2 0.00572 27 7D-2 0.01030 28 2 C 1S 1.10325 29 2S 0.88523 30 2PX 0.17245 31 2PY 0.24427 32 2PZ 0.23706 33 3S 0.77855 34 3PX 0.42289 35 3PY 0.53196 36 3PZ 0.51082 37 4S 0.37112 38 4PX 0.34428 39 4PY 0.15582 40 4PZ 0.21069 41 5S 0.04085 42 5PX 0.02452 43 5PY -0.01600 44 5PZ 0.02464 45 6D 0 0.00407 46 6D+1 0.00074 47 6D-1 0.00569 48 6D+2 0.00302 49 6D-2 0.00183 50 7D 0 0.01681 51 7D+1 0.00515 52 7D-1 0.01252 53 7D+2 0.01046 54 7D-2 0.02537 55 3 C 1S 1.10326 56 2S 0.88524 57 2PX 0.17090 58 2PY 0.24006 59 2PZ 0.24116 60 3S 0.78004 61 3PX 0.41976 62 3PY 0.51782 63 3PZ 0.52404 64 4S 0.37310 65 4PX 0.34091 66 4PY 0.19332 67 4PZ 0.16820 68 5S -0.02391 69 5PX 0.01892 70 5PY -0.00005 71 5PZ -0.00961 72 6D 0 0.00486 73 6D+1 0.00167 74 6D-1 0.00541 75 6D+2 0.00246 76 6D-2 0.00102 77 7D 0 0.01421 78 7D+1 0.02065 79 7D-1 0.01870 80 7D+2 0.00572 81 7D-2 0.01030 82 4 C 1S 1.10324 83 2S 0.88523 84 2PX 0.17570 85 2PY 0.23647 86 2PZ 0.24236 87 3S 0.78019 88 3PX 0.42946 89 3PY 0.51783 90 3PZ 0.52959 91 4S 0.37639 92 4PX 0.34937 93 4PY 0.20163 94 4PZ 0.18084 95 5S 0.24297 96 5PX 0.03078 97 5PY 0.00128 98 5PZ 0.04907 99 6D 0 0.00451 100 6D+1 0.00161 101 6D-1 0.00572 102 6D+2 0.00241 103 6D-2 0.00107 104 7D 0 0.01769 105 7D+1 0.02018 106 7D-1 0.04598 107 7D+2 0.00431 108 7D-2 0.01344 109 5 C 1S 1.10350 110 2S 0.88499 111 2PX 0.18807 112 2PY 0.25861 113 2PZ 0.17634 114 3S 0.77388 115 3PX 0.45900 116 3PY 0.54888 117 3PZ 0.44299 118 4S 0.46611 119 4PX 0.31922 120 4PY 0.10561 121 4PZ 0.06084 122 5S -0.33929 123 5PX -0.03047 124 5PY -0.28105 125 5PZ 0.02095 126 6D 0 0.00297 127 6D+1 0.00142 128 6D-1 0.00638 129 6D+2 0.00306 130 6D-2 0.00208 131 7D 0 0.06707 132 7D+1 0.02395 133 7D-1 0.03593 134 7D+2 0.01647 135 7D-2 0.03050 136 6 C 1S 1.10324 137 2S 0.88523 138 2PX 0.17570 139 2PY 0.23647 140 2PZ 0.24236 141 3S 0.78019 142 3PX 0.42946 143 3PY 0.51783 144 3PZ 0.52959 145 4S 0.37639 146 4PX 0.34937 147 4PY 0.20163 148 4PZ 0.18084 149 5S 0.24297 150 5PX 0.03078 151 5PY 0.00128 152 5PZ 0.04907 153 6D 0 0.00451 154 6D+1 0.00161 155 6D-1 0.00572 156 6D+2 0.00241 157 6D-2 0.00107 158 7D 0 0.01769 159 7D+1 0.02018 160 7D-1 0.04598 161 7D+2 0.00431 162 7D-2 0.01344 163 7 H 1S 0.27942 164 2S 0.51462 165 3S 0.06460 166 4PX 0.00638 167 4PY 0.01449 168 4PZ 0.00724 169 8 Br 1S 0.74784 170 2S 1.21095 171 3S 1.18971 172 4S 0.79291 173 5S 1.01339 174 6S 1.01021 175 7S 1.31640 176 8S 0.66580 177 9S 0.01354 178 9PX 0.02492 179 9PY 0.02777 180 9PZ 0.00746 181 10PX 0.15849 182 10PY 0.15852 183 10PZ 0.15797 184 11PX 1.83190 185 11PY 1.83187 186 11PZ 1.83212 187 12PX 1.61212 188 12PY 1.61304 189 12PZ 1.59196 190 13PX 0.35553 191 13PY 0.35387 192 13PZ 0.37273 193 14PX 0.33005 194 14PY 0.33752 195 14PZ 0.24787 196 15PX 1.05399 197 15PY 1.05958 198 15PZ 0.68542 199 16PX 0.57838 200 16PY 0.61009 201 16PZ 0.22396 202 17D 0 1.54948 203 17D+1 1.55006 204 17D-1 1.54941 205 17D+2 1.55127 206 17D-2 1.55142 207 18D 0 0.40265 208 18D+1 0.39930 209 18D-1 0.40136 210 18D+2 0.39822 211 18D-2 0.39751 212 19D 0 0.04759 213 19D+1 0.04757 214 19D-1 0.04448 215 19D+2 0.04564 216 19D-2 0.04648 217 20D 0 0.01800 218 20D+1 0.02352 219 20D-1 0.01246 220 20D+2 0.00567 221 20D-2 0.00497 222 9 H 1S 0.27942 223 2S 0.51462 224 3S 0.06460 225 4PX 0.00638 226 4PY 0.01449 227 4PZ 0.00724 228 10 H 1S 0.28040 229 2S 0.52459 230 3S 0.07694 231 4PX 0.00618 232 4PY 0.01443 233 4PZ 0.00694 234 11 H 1S 0.28057 235 2S 0.52531 236 3S 0.07813 237 4PX 0.00624 238 4PY 0.00338 239 4PZ 0.01796 240 12 H 1S 0.28040 241 2S 0.52459 242 3S 0.07694 243 4PX 0.00618 244 4PY 0.01443 245 4PZ 0.00694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176857 0.410189 0.090729 -0.306217 0.041907 0.248734 2 C 0.410189 5.080079 0.410189 0.077243 -0.274847 0.077243 3 C 0.090729 0.410189 5.176857 0.248734 0.041907 -0.306217 4 C -0.306217 0.077243 0.248734 5.866086 0.226959 -0.153280 5 C 0.041907 -0.274847 0.041907 0.226959 5.313222 0.226959 6 C 0.248734 0.077243 -0.306217 -0.153280 0.226959 5.866086 7 H -0.052172 0.029998 -0.007875 -0.001354 -0.089078 0.458493 8 Br 0.041606 0.007145 0.041606 0.075738 -0.096499 0.075738 9 H -0.007875 0.029998 -0.052172 0.458493 -0.089078 -0.001354 10 H 0.024285 -0.073231 0.427983 -0.064146 0.026532 -0.004766 11 H -0.067896 0.427288 -0.067896 0.025816 -0.006492 0.025816 12 H 0.427983 -0.073231 0.024285 -0.004766 0.026532 -0.064146 7 8 9 10 11 12 1 C -0.052172 0.041606 -0.007875 0.024285 -0.067896 0.427983 2 C 0.029998 0.007145 0.029998 -0.073231 0.427288 -0.073231 3 C -0.007875 0.041606 -0.052172 0.427983 -0.067896 0.024285 4 C -0.001354 0.075738 0.458493 -0.064146 0.025816 -0.004766 5 C -0.089078 -0.096499 -0.089078 0.026532 -0.006492 0.026532 6 C 0.458493 0.075738 -0.001354 -0.004766 0.025816 -0.064146 7 H 0.559749 -0.005008 -0.000031 0.000073 -0.000387 -0.005658 8 Br -0.005008 34.930654 -0.005008 -0.000420 -0.000153 -0.000420 9 H -0.000031 -0.005008 0.559749 -0.005658 -0.000387 0.000073 10 H 0.000073 -0.000420 -0.005658 0.584708 -0.005478 -0.000400 11 H -0.000387 -0.000153 -0.000387 -0.005478 0.586844 -0.005478 12 H -0.005658 -0.000420 0.000073 -0.000400 -0.005478 0.584708 Mulliken charges: 1 1 C -0.028133 2 C -0.128064 3 C -0.028133 4 C -0.449306 5 C 0.651977 6 C -0.449306 7 H 0.113250 8 Br -0.064980 9 H 0.113250 10 H 0.090520 11 H 0.088404 12 H 0.090520 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062387 2 C -0.039659 3 C 0.062387 4 C -0.336056 5 C 0.651977 6 C -0.336056 8 Br -0.064980 Electronic spatial extent (au): = 1232.9918 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.8705 Tot= 1.8705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5790 YY= -48.5744 ZZ= -49.4608 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7076 YY= 3.2970 ZZ= 2.4106 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 43.5073 XYY= -0.0000 XXY= 0.0000 XXZ= 25.2578 XZZ= 0.0000 YZZ= -0.0000 YYZ= 11.8436 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.5304 YYYY= -288.8560 ZZZZ= -1037.8315 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -71.2672 XXZZ= -221.4887 YYZZ= -228.2815 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.302428652286D+02 E-N=-7.551036214722D+03 KE= 2.802032742740D+03 Symmetry A1 KE= 2.007505097200D+03 Symmetry A2 KE= 4.528688332031D+01 Symmetry B1 KE= 3.375061105106D+02 Symmetry B2 KE= 4.117346517098D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.819819 595.073796 2 (A1)--O -62.474059 116.676587 3 (A1)--O -56.293888 116.511889 4 (B1)--O -56.290001 116.520535 5 (B2)--O -56.289906 116.519613 6 (A1)--O -10.238232 15.956537 7 (B2)--O -10.193023 15.950436 8 (A1)--O -10.192998 15.952469 9 (A1)--O -10.191586 15.952844 10 (B2)--O -10.191537 15.953851 11 (A1)--O -10.188234 15.953408 12 (A1)--O -8.692578 28.028546 13 (A1)--O -6.523610 25.955237 14 (B1)--O -6.511148 25.987352 15 (B2)--O -6.510893 25.988012 16 (A1)--O -2.633981 21.468700 17 (B1)--O -2.630325 21.494388 18 (B2)--O -2.630198 21.488599 19 (A1)--O -2.620232 21.518838 20 (A2)--O -2.620212 21.520759 21 (A1)--O -0.885854 1.632999 22 (A1)--O -0.812309 2.636862 23 (B2)--O -0.769138 1.620416 24 (A1)--O -0.736055 2.517229 25 (B2)--O -0.628575 1.493095 26 (A1)--O -0.609851 1.677276 27 (A1)--O -0.534609 1.164281 28 (B2)--O -0.477703 1.502934 29 (A1)--O -0.471641 1.423394 30 (B2)--O -0.444000 1.235562 31 (A1)--O -0.428739 1.755695 32 (B1)--O -0.398645 1.039535 33 (B2)--O -0.370145 1.428120 34 (A1)--O -0.362617 1.895960 35 (B1)--O -0.322075 1.893116 36 (B2)--O -0.295442 2.686689 37 (A2)--O -0.274986 1.122683 38 (B1)--O -0.253867 1.818129 39 (A2)--V -0.031835 1.245454 40 (B1)--V -0.030975 1.324541 41 (A1)--V -0.019840 1.690245 42 (A1)--V 0.001078 0.510552 43 (B2)--V 0.018168 0.270552 44 (A1)--V 0.019098 0.359300 45 (A1)--V 0.044441 0.443232 46 (B2)--V 0.045290 0.310177 47 (B1)--V 0.045634 0.321516 48 (A1)--V 0.052732 0.320155 49 (B1)--V 0.072157 0.303388 50 (B2)--V 0.072219 0.262926 51 (A1)--V 0.079053 0.559557 52 (A2)--V 0.083034 0.267675 53 (A1)--V 0.099694 0.436314 54 (B1)--V 0.111559 0.348681 55 (B1)--V 0.117732 1.100944 56 (B2)--V 0.120495 0.321584 57 (A2)--V 0.129935 0.440468 58 (A1)--V 0.130891 0.500146 59 (B2)--V 0.138743 0.352969 60 (A1)--V 0.152172 0.681658 61 (B1)--V 0.154668 0.506247 62 (B2)--V 0.162110 0.528706 63 (A1)--V 0.174430 0.411092 64 (A1)--V 0.182681 0.563558 65 (B1)--V 0.187853 0.743599 66 (A1)--V 0.191418 0.756687 67 (B2)--V 0.192832 0.798521 68 (A1)--V 0.201658 0.689818 69 (B2)--V 0.211628 0.390344 70 (A1)--V 0.223184 0.864731 71 (B2)--V 0.229534 0.847104 72 (A1)--V 0.238317 0.627301 73 (B2)--V 0.239525 0.619259 74 (B2)--V 0.249726 0.731370 75 (A1)--V 0.269570 0.569787 76 (B2)--V 0.287532 1.174006 77 (A1)--V 0.298086 1.373885 78 (B2)--V 0.308806 1.370897 79 (A1)--V 0.312408 1.377869 80 (A2)--V 0.330999 1.548146 81 (B1)--V 0.349017 1.581547 82 (A1)--V 0.380695 1.837924 83 (A1)--V 0.387163 1.441744 84 (B2)--V 0.397422 1.496536 85 (B1)--V 0.411167 1.780023 86 (A1)--V 0.443642 1.551982 87 (B2)--V 0.472937 1.402977 88 (A1)--V 0.494862 1.929150 89 (B1)--V 0.500506 1.296415 90 (B2)--V 0.502278 1.704430 91 (B2)--V 0.506974 1.459681 92 (A1)--V 0.507392 1.509951 93 (A2)--V 0.524228 1.253083 94 (B1)--V 0.529468 1.468637 95 (A1)--V 0.546831 1.516003 96 (B1)--V 0.568400 1.447889 97 (A1)--V 0.569071 1.976753 98 (B2)--V 0.570930 2.157357 99 (A2)--V 0.596682 1.486450 100 (A1)--V 0.617571 1.849895 101 (B2)--V 0.625769 1.844308 102 (A1)--V 0.632364 1.740542 103 (B1)--V 0.635062 1.570333 104 (A2)--V 0.638685 1.299260 105 (B2)--V 0.642470 1.767907 106 (B1)--V 0.686107 1.521104 107 (A1)--V 0.687001 1.998065 108 (A1)--V 0.697436 2.170688 109 (A2)--V 0.750451 1.407244 110 (B2)--V 0.754649 1.939066 111 (A1)--V 0.759108 2.276548 112 (B2)--V 0.763580 2.161620 113 (B1)--V 0.794146 1.524862 114 (A1)--V 0.795412 1.910163 115 (B2)--V 0.795502 2.013826 116 (A1)--V 0.812355 1.881553 117 (B2)--V 0.818547 1.765139 118 (A1)--V 0.823481 1.720054 119 (A2)--V 0.831524 1.588208 120 (A1)--V 0.873534 2.426006 121 (B2)--V 0.896784 1.610414 122 (B1)--V 0.900163 1.634725 123 (A1)--V 0.950535 2.426597 124 (B2)--V 1.002949 1.814799 125 (A1)--V 1.041031 2.162354 126 (B2)--V 1.107606 1.738589 127 (A2)--V 1.112061 1.678369 128 (B1)--V 1.118769 1.713266 129 (A1)--V 1.191995 2.636983 130 (A1)--V 1.213417 2.333714 131 (A2)--V 1.220480 1.897804 132 (B1)--V 1.224353 1.907382 133 (B1)--V 1.271304 1.985812 134 (B2)--V 1.285750 2.755763 135 (A1)--V 1.289190 2.654370 136 (A1)--V 1.314609 2.361840 137 (B2)--V 1.318134 2.230316 138 (B2)--V 1.326276 2.473923 139 (A1)--V 1.330241 2.575766 140 (A1)--V 1.458676 3.052012 141 (A1)--V 1.487824 2.714138 142 (B2)--V 1.490285 2.702003 143 (B2)--V 1.503556 3.005837 144 (B2)--V 1.539259 2.798769 145 (A1)--V 1.545215 3.268371 146 (A1)--V 1.551042 2.445290 147 (A2)--V 1.574812 2.100965 148 (B2)--V 1.592315 2.672430 149 (B1)--V 1.654892 2.380169 150 (A2)--V 1.766005 2.673566 151 (A1)--V 1.799199 4.169150 152 (A2)--V 1.822582 6.418658 153 (B1)--V 1.841645 4.372816 154 (B1)--V 1.900319 4.931959 155 (A1)--V 1.905762 5.547729 156 (B2)--V 1.940097 4.587177 157 (A2)--V 1.983794 2.715780 158 (B1)--V 2.014298 6.597174 159 (B2)--V 2.078982 5.494011 160 (A1)--V 2.101819 5.093434 161 (B1)--V 2.161745 3.223117 162 (A1)--V 2.197530 4.988725 163 (B2)--V 2.207710 5.783313 164 (A1)--V 2.297398 4.930915 165 (B2)--V 2.327076 4.596846 166 (A1)--V 2.340395 5.055809 167 (B2)--V 2.458542 4.098768 168 (A1)--V 2.542432 4.521143 169 (B1)--V 2.616674 6.260797 170 (A1)--V 2.643960 3.995025 171 (B2)--V 2.660196 3.602368 172 (A1)--V 2.697167 4.538292 173 (B2)--V 2.728354 4.127776 174 (B2)--V 2.745986 4.069706 175 (A1)--V 2.754753 4.103851 176 (B1)--V 2.794526 6.285600 177 (A1)--V 2.813374 4.683966 178 (A2)--V 2.825280 6.271472 179 (B1)--V 2.829328 6.281752 180 (A2)--V 2.836280 6.295067 181 (B2)--V 2.941503 5.110900 182 (B2)--V 2.983870 5.451632 183 (A2)--V 3.035992 4.631660 184 (A1)--V 3.062634 5.271326 185 (B1)--V 3.092941 5.888678 186 (A1)--V 3.111438 5.292255 187 (B1)--V 3.119944 5.401928 188 (B2)--V 3.204012 5.999313 189 (A1)--V 3.212145 4.917189 190 (B2)--V 3.214914 5.355965 191 (A2)--V 3.271454 4.922357 192 (B1)--V 3.277535 4.929084 193 (A2)--V 3.283535 4.916710 194 (A1)--V 3.323541 5.789423 195 (B2)--V 3.338238 6.092356 196 (B1)--V 3.370778 5.085294 197 (A1)--V 3.384130 6.035933 198 (B2)--V 3.425678 5.805497 199 (A1)--V 3.436604 5.725011 200 (A1)--V 3.484883 6.618036 201 (B2)--V 3.546602 6.819177 202 (A2)--V 3.555751 5.307362 203 (B1)--V 3.562481 5.320880 204 (A1)--V 3.584188 6.566015 205 (A2)--V 3.586272 5.358422 206 (B1)--V 3.586676 5.355061 207 (B1)--V 3.632032 5.341197 208 (B2)--V 3.728316 6.253454 209 (A2)--V 3.732017 5.523297 210 (A1)--V 3.746082 6.225427 211 (B2)--V 3.787851 6.053567 212 (A1)--V 3.809898 6.117704 213 (B2)--V 3.854774 6.475105 214 (A1)--V 3.869004 6.218732 215 (A1)--V 3.900470 6.269322 216 (B2)--V 3.920040 6.139652 217 (A1)--V 3.936284 6.120869 218 (B2)--V 3.974078 5.752919 219 (A1)--V 4.032520 6.167093 220 (A1)--V 4.433729 6.656743 221 (B2)--V 4.504279 6.781561 222 (A1)--V 4.614912 7.048242 223 (A1)--V 4.758524 7.580267 224 (B2)--V 4.812914 7.650453 225 (B2)--V 5.260371 8.302258 226 (A2)--V 6.191878 20.516065 227 (A1)--V 6.236734 20.530261 228 (B1)--V 6.241412 20.529658 229 (A1)--V 6.399757 22.321339 230 (B2)--V 6.400033 20.425521 231 (A1)--V 6.977653 28.778794 232 (B1)--V 7.561759 30.997054 233 (B2)--V 7.677636 31.083112 234 (A1)--V 7.857081 31.227872 235 (A1)--V 23.583017 60.249977 236 (B2)--V 23.978112 60.346158 237 (A1)--V 23.983767 60.356123 238 (B2)--V 24.027917 60.413850 239 (A1)--V 24.048044 60.421213 240 (A1)--V 24.109890 60.377011 241 (A1)--V 48.104234 178.537516 242 (B1)--V 289.769847 757.823073 243 (B2)--V 289.888077 757.919224 244 (A1)--V 290.087983 758.087414 245 (A1)--V 1020.940637 2598.745428 Total kinetic energy from orbitals= 2.802032742740D+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: C6H5Br bromobenzene Storage needed: 181379 in NPA, 241032 in NBO (********** available) GSVD: LWork= 25711 too small for GESVD, short by 41756 words or 41756 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99914 -10.04500 2 C 1 S Val( 2S) 0.94975 -0.18020 3 C 1 S Ryd( 4S) 0.00132 1.03084 4 C 1 S Ryd( 3S) 0.00011 0.74360 5 C 1 S Ryd( 5S) 0.00001 21.55010 6 C 1 px Val( 2p) 0.98959 -0.12260 7 C 1 px Ryd( 4p) 0.00092 0.51615 8 C 1 px Ryd( 3p) 0.00034 0.31325 9 C 1 px Ryd( 5p) 0.00002 2.71950 10 C 1 py Val( 2p) 1.14827 -0.06887 11 C 1 py Ryd( 4p) 0.00643 1.01351 12 C 1 py Ryd( 3p) 0.00030 0.36608 13 C 1 py Ryd( 5p) 0.00011 3.40558 14 C 1 pz Val( 2p) 1.07976 -0.06279 15 C 1 pz Ryd( 4p) 0.00499 0.88340 16 C 1 pz Ryd( 3p) 0.00041 0.43139 17 C 1 pz Ryd( 5p) 0.00019 3.38743 18 C 1 dxy Ryd( 3d) 0.00030 1.32208 19 C 1 dxy Ryd( 4d) 0.00007 2.98056 20 C 1 dxz Ryd( 3d) 0.00025 1.38705 21 C 1 dxz Ryd( 4d) 0.00012 3.03707 22 C 1 dyz Ryd( 3d) 0.00080 2.20262 23 C 1 dyz Ryd( 4d) 0.00076 3.57358 24 C 1 dx2y2 Ryd( 3d) 0.00119 1.70741 25 C 1 dx2y2 Ryd( 4d) 0.00023 3.33367 26 C 1 dz2 Ryd( 3d) 0.00090 2.18412 27 C 1 dz2 Ryd( 4d) 0.00039 3.48178 28 C 2 S Cor( 1S) 1.99915 -10.04142 29 C 2 S Val( 2S) 0.95059 -0.17831 30 C 2 S Ryd( 3S) 0.00121 1.08627 31 C 2 S Ryd( 4S) 0.00015 1.32477 32 C 2 S Ryd( 5S) 0.00001 21.05846 33 C 2 px Val( 2p) 0.99972 -0.12116 34 C 2 px Ryd( 4p) 0.00120 0.51096 35 C 2 px Ryd( 3p) 0.00029 0.30517 36 C 2 px Ryd( 5p) 0.00002 2.73158 37 C 2 py Val( 2p) 1.06231 -0.06288 38 C 2 py Ryd( 4p) 0.00463 0.79355 39 C 2 py Ryd( 3p) 0.00049 0.51658 40 C 2 py Ryd( 5p) 0.00021 3.31739 41 C 2 pz Val( 2p) 1.17422 -0.06795 42 C 2 pz Ryd( 4p) 0.00664 1.09758 43 C 2 pz Ryd( 3p) 0.00025 0.38474 44 C 2 pz Ryd( 5p) 0.00004 3.40342 45 C 2 dxy Ryd( 3d) 0.00015 1.46985 46 C 2 dxy Ryd( 4d) 0.00014 2.99699 47 C 2 dxz Ryd( 3d) 0.00035 1.36273 48 C 2 dxz Ryd( 4d) 0.00003 2.89623 49 C 2 dyz Ryd( 3d) 0.00078 2.06089 50 C 2 dyz Ryd( 4d) 0.00042 3.46356 51 C 2 dx2y2 Ryd( 3d) 0.00140 2.24224 52 C 2 dx2y2 Ryd( 4d) 0.00020 3.33547 53 C 2 dz2 Ryd( 3d) 0.00075 1.89487 54 C 2 dz2 Ryd( 4d) 0.00072 3.43743 55 C 3 S Cor( 1S) 1.99914 -10.04500 56 C 3 S Val( 2S) 0.94975 -0.18020 57 C 3 S Ryd( 4S) 0.00132 1.03084 58 C 3 S Ryd( 3S) 0.00011 0.74360 59 C 3 S Ryd( 5S) 0.00001 21.55010 60 C 3 px Val( 2p) 0.98959 -0.12260 61 C 3 px Ryd( 4p) 0.00092 0.51615 62 C 3 px Ryd( 3p) 0.00034 0.31325 63 C 3 px Ryd( 5p) 0.00002 2.71950 64 C 3 py Val( 2p) 1.14827 -0.06887 65 C 3 py Ryd( 4p) 0.00643 1.01351 66 C 3 py Ryd( 3p) 0.00030 0.36608 67 C 3 py Ryd( 5p) 0.00011 3.40558 68 C 3 pz Val( 2p) 1.07976 -0.06279 69 C 3 pz Ryd( 4p) 0.00499 0.88340 70 C 3 pz Ryd( 3p) 0.00041 0.43139 71 C 3 pz Ryd( 5p) 0.00019 3.38743 72 C 3 dxy Ryd( 3d) 0.00030 1.32208 73 C 3 dxy Ryd( 4d) 0.00007 2.98056 74 C 3 dxz Ryd( 3d) 0.00025 1.38705 75 C 3 dxz Ryd( 4d) 0.00012 3.03707 76 C 3 dyz Ryd( 3d) 0.00080 2.20262 77 C 3 dyz Ryd( 4d) 0.00076 3.57358 78 C 3 dx2y2 Ryd( 3d) 0.00119 1.70741 79 C 3 dx2y2 Ryd( 4d) 0.00023 3.33367 80 C 3 dz2 Ryd( 3d) 0.00090 2.18412 81 C 3 dz2 Ryd( 4d) 0.00039 3.48178 82 C 4 S Cor( 1S) 1.99893 -10.04025 83 C 4 S Val( 2S) 0.94550 -0.17388 84 C 4 S Ryd( 4S) 0.00167 1.04139 85 C 4 S Ryd( 3S) 0.00021 0.77733 86 C 4 S Ryd( 5S) 0.00001 21.85026 87 C 4 px Val( 2p) 0.99696 -0.12378 88 C 4 px Ryd( 4p) 0.00122 0.49059 89 C 4 px Ryd( 3p) 0.00040 0.29785 90 C 4 px Ryd( 5p) 0.00001 2.77564 91 C 4 py Val( 2p) 1.16389 -0.08891 92 C 4 py Ryd( 4p) 0.00560 0.95272 93 C 4 py Ryd( 3p) 0.00025 0.42147 94 C 4 py Ryd( 5p) 0.00007 3.37959 95 C 4 pz Val( 2p) 1.10152 -0.07641 96 C 4 pz Ryd( 4p) 0.00658 0.88668 97 C 4 pz Ryd( 3p) 0.00031 0.47811 98 C 4 pz Ryd( 5p) 0.00020 3.41728 99 C 4 dxy Ryd( 3d) 0.00040 1.49182 100 C 4 dxy Ryd( 4d) 0.00007 2.81349 101 C 4 dxz Ryd( 3d) 0.00026 1.53962 102 C 4 dxz Ryd( 4d) 0.00011 2.84334 103 C 4 dyz Ryd( 3d) 0.00090 2.14444 104 C 4 dyz Ryd( 4d) 0.00074 3.41274 105 C 4 dx2y2 Ryd( 3d) 0.00139 1.83405 106 C 4 dx2y2 Ryd( 4d) 0.00014 3.17164 107 C 4 dz2 Ryd( 3d) 0.00139 2.23918 108 C 4 dz2 Ryd( 4d) 0.00010 3.37727 109 C 5 S Cor( 1S) 1.99858 -10.10594 110 C 5 S Val( 2S) 0.95305 -0.23365 111 C 5 S Ryd( 4S) 0.00159 1.04335 112 C 5 S Ryd( 3S) 0.00031 0.53680 113 C 5 S Ryd( 5S) 0.00001 22.73296 114 C 5 px Val( 2p) 1.06955 -0.15103 115 C 5 px Ryd( 4p) 0.00111 0.53640 116 C 5 px Ryd( 3p) 0.00035 0.39399 117 C 5 px Ryd( 5p) 0.00003 2.68332 118 C 5 py Val( 2p) 1.08420 -0.08550 119 C 5 py Ryd( 4p) 0.00627 0.71466 120 C 5 py Ryd( 3p) 0.00026 0.51348 121 C 5 py Ryd( 5p) 0.00012 3.49125 122 C 5 pz Val( 2p) 0.96792 -0.17585 123 C 5 pz Ryd( 4p) 0.00713 0.91009 124 C 5 pz Ryd( 3p) 0.00018 0.82611 125 C 5 pz Ryd( 5p) 0.00018 3.28655 126 C 5 dxy Ryd( 3d) 0.00020 1.10928 127 C 5 dxy Ryd( 4d) 0.00023 3.33420 128 C 5 dxz Ryd( 3d) 0.00150 0.94674 129 C 5 dxz Ryd( 4d) 0.00018 3.31950 130 C 5 dyz Ryd( 3d) 0.00129 1.67169 131 C 5 dyz Ryd( 4d) 0.00047 3.71429 132 C 5 dx2y2 Ryd( 3d) 0.00129 1.93628 133 C 5 dx2y2 Ryd( 4d) 0.00035 3.52266 134 C 5 dz2 Ryd( 3d) 0.00439 1.33259 135 C 5 dz2 Ryd( 4d) 0.00038 3.67827 136 C 6 S Cor( 1S) 1.99893 -10.04025 137 C 6 S Val( 2S) 0.94550 -0.17388 138 C 6 S Ryd( 4S) 0.00167 1.04139 139 C 6 S Ryd( 3S) 0.00021 0.77733 140 C 6 S Ryd( 5S) 0.00001 21.85026 141 C 6 px Val( 2p) 0.99696 -0.12378 142 C 6 px Ryd( 4p) 0.00122 0.49059 143 C 6 px Ryd( 3p) 0.00040 0.29785 144 C 6 px Ryd( 5p) 0.00001 2.77564 145 C 6 py Val( 2p) 1.16389 -0.08891 146 C 6 py Ryd( 4p) 0.00560 0.95272 147 C 6 py Ryd( 3p) 0.00025 0.42147 148 C 6 py Ryd( 5p) 0.00007 3.37959 149 C 6 pz Val( 2p) 1.10152 -0.07641 150 C 6 pz Ryd( 4p) 0.00658 0.88668 151 C 6 pz Ryd( 3p) 0.00031 0.47811 152 C 6 pz Ryd( 5p) 0.00020 3.41728 153 C 6 dxy Ryd( 3d) 0.00040 1.49182 154 C 6 dxy Ryd( 4d) 0.00007 2.81349 155 C 6 dxz Ryd( 3d) 0.00026 1.53962 156 C 6 dxz Ryd( 4d) 0.00011 2.84334 157 C 6 dyz Ryd( 3d) 0.00090 2.14444 158 C 6 dyz Ryd( 4d) 0.00074 3.41274 159 C 6 dx2y2 Ryd( 3d) 0.00139 1.83405 160 C 6 dx2y2 Ryd( 4d) 0.00014 3.17164 161 C 6 dz2 Ryd( 3d) 0.00139 2.23918 162 C 6 dz2 Ryd( 4d) 0.00010 3.37727 163 H 7 S Val( 1S) 0.77585 0.03935 164 H 7 S Ryd( 2S) 0.00081 1.05418 165 H 7 S Ryd( 3S) 0.00017 1.93863 166 H 7 px Ryd( 2p) 0.00022 1.90143 167 H 7 py Ryd( 2p) 0.00031 2.81484 168 H 7 pz Ryd( 2p) 0.00014 2.61293 169 Br 8 S Cor( 1S) 2.00000 -481.31403 170 Br 8 S Cor( 2S) 2.00000 -60.72427 171 Br 8 S Cor( 3S) 1.99977 -11.55078 172 Br 8 S Val( 4S) 1.86543 -1.04994 173 Br 8 S Ryd( 6S) 0.00268 0.76870 174 Br 8 S Ryd( 5S) 0.00019 0.31676 175 Br 8 S Ryd( 7S) 0.00000 15.09614 176 Br 8 S Ryd( 8S) 0.00000 105.29231 177 Br 8 S Ryd( 9S) 0.00000 954.86752 178 Br 8 px Cor( 2p) 2.00000 -56.04491 179 Br 8 px Cor( 3p) 1.99999 -6.74875 180 Br 8 px Val( 4p) 1.93800 -0.29797 181 Br 8 px Ryd( 5p) 0.00136 0.43189 182 Br 8 px Ryd( 6p) 0.00006 0.45727 183 Br 8 px Ryd( 7p) 0.00001 1.81219 184 Br 8 px Ryd( 8p) 0.00000 12.04875 185 Br 8 px Ryd( 9p) 0.00000 285.07845 186 Br 8 py Cor( 2p) 2.00000 -56.04482 187 Br 8 py Cor( 3p) 1.99999 -6.74846 188 Br 8 py Val( 4p) 1.97580 -0.29916 189 Br 8 py Ryd( 5p) 0.00158 0.44927 190 Br 8 py Ryd( 6p) 0.00008 0.50049 191 Br 8 py Ryd( 7p) 0.00001 1.89877 192 Br 8 py Ryd( 8p) 0.00000 12.08656 193 Br 8 py Ryd( 9p) 0.00000 285.08316 194 Br 8 pz Cor( 2p) 2.00000 -56.04864 195 Br 8 pz Cor( 3p) 1.99985 -6.75787 196 Br 8 pz Val( 4p) 1.14284 -0.24482 197 Br 8 pz Ryd( 5p) 0.00433 0.42740 198 Br 8 pz Ryd( 6p) 0.00009 0.43822 199 Br 8 pz Ryd( 7p) 0.00003 2.14308 200 Br 8 pz Ryd( 8p) 0.00000 12.19193 201 Br 8 pz Ryd( 9p) 0.00000 285.09541 202 Br 8 dxy Cor( 3d) 1.99999 -2.62020 203 Br 8 dxy Ryd( 4d) 0.00008 0.79305 204 Br 8 dxy Ryd( 5d) 0.00004 1.40442 205 Br 8 dxy Ryd( 6d) 0.00000 6.18589 206 Br 8 dxz Cor( 3d) 1.99995 -2.63020 207 Br 8 dxz Ryd( 4d) 0.00221 0.92818 208 Br 8 dxz Ryd( 5d) 0.00013 1.59680 209 Br 8 dxz Ryd( 6d) 0.00000 6.22803 210 Br 8 dyz Cor( 3d) 1.99992 -2.62999 211 Br 8 dyz Ryd( 4d) 0.00050 1.12921 212 Br 8 dyz Ryd( 5d) 0.00002 1.76823 213 Br 8 dyz Ryd( 6d) 0.00000 6.33150 214 Br 8 dx2y2 Cor( 3d) 1.99998 -2.62020 215 Br 8 dx2y2 Ryd( 4d) 0.00008 0.83456 216 Br 8 dx2y2 Ryd( 5d) 0.00003 1.51991 217 Br 8 dx2y2 Ryd( 6d) 0.00000 6.21239 218 Br 8 dz2 Cor( 3d) 1.99967 -2.63321 219 Br 8 dz2 Ryd( 4d) 0.00147 1.64993 220 Br 8 dz2 Ryd( 5d) 0.00023 2.07884 221 Br 8 dz2 Ryd( 6d) 0.00000 6.40810 222 H 9 S Val( 1S) 0.77585 0.03935 223 H 9 S Ryd( 2S) 0.00081 1.05418 224 H 9 S Ryd( 3S) 0.00017 1.93863 225 H 9 px Ryd( 2p) 0.00022 1.90143 226 H 9 py Ryd( 2p) 0.00031 2.81484 227 H 9 pz Ryd( 2p) 0.00014 2.61293 228 H 10 S Val( 1S) 0.78842 0.03707 229 H 10 S Ryd( 2S) 0.00055 0.98425 230 H 10 S Ryd( 3S) 0.00016 2.01559 231 H 10 px Ryd( 2p) 0.00020 1.90230 232 H 10 py Ryd( 2p) 0.00033 2.78542 233 H 10 pz Ryd( 2p) 0.00015 2.61771 234 H 11 S Val( 1S) 0.78959 0.03871 235 H 11 S Ryd( 2S) 0.00046 1.03149 236 H 11 S Ryd( 3S) 0.00016 1.99989 237 H 11 px Ryd( 2p) 0.00021 1.90818 238 H 11 py Ryd( 2p) 0.00005 2.54004 239 H 11 pz Ryd( 2p) 0.00041 2.87660 240 H 12 S Val( 1S) 0.78842 0.03707 241 H 12 S Ryd( 2S) 0.00055 0.98425 242 H 12 S Ryd( 3S) 0.00016 2.01559 243 H 12 px Ryd( 2p) 0.00020 1.90230 244 H 12 py Ryd( 2p) 0.00033 2.78542 245 H 12 pz Ryd( 2p) 0.00015 2.61771 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18664 1.99914 4.16737 0.02013 6.18664 C 2 -0.20606 1.99915 4.18684 0.02007 6.20606 C 3 -0.18664 1.99914 4.16737 0.02013 6.18664 C 4 -0.22883 1.99893 4.20787 0.02203 6.22883 C 5 -0.10110 1.99858 4.07472 0.02780 6.10110 C 6 -0.22883 1.99893 4.20787 0.02203 6.22883 H 7 0.22249 0.00000 0.77585 0.00166 0.77751 Br 8 0.06362 27.99910 6.92206 0.01521 34.93638 H 9 0.22249 0.00000 0.77585 0.00166 0.77751 H 10 0.21019 0.00000 0.78842 0.00139 0.78981 H 11 0.20912 0.00000 0.78959 0.00130 0.79088 H 12 0.21019 0.00000 0.78842 0.00139 0.78981 ======================================================================= * Total * -0.00000 39.99298 35.85223 0.15479 76.00000 Natural Population -------------------------------------------------------- Core 39.99298 ( 99.9824% of 40) Valence 35.85223 ( 99.5895% of 36) Natural Minimal Basis 75.84521 ( 99.7963% of 76) Natural Rydberg Basis 0.15479 ( 0.2037% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.26)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.12)3d( 0.01)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.26)4p( 0.01) H 7 1S( 0.78) Br 8 [core]4S( 1.87)4p( 5.06)5p( 0.01) H 9 1S( 0.78) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) 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 72.70210 3.29790 20 12 0 6 3 3 0.44 2(2) 1.90 72.70210 3.29790 20 12 0 6 3 3 0.44 3(1) 1.80 72.70210 3.29790 20 12 0 6 3 3 0.44 4(2) 1.80 72.70210 3.29790 20 12 0 6 3 3 0.44 5(1) 1.70 72.70210 3.29790 20 12 0 6 3 3 0.44 6(2) 1.70 72.70210 3.29790 20 12 0 6 3 3 0.44 7(1) 1.60 74.63673 1.36327 20 15 0 3 0 3 0.44 8(2) 1.60 74.63673 1.36327 20 15 0 3 0 3 0.44 9(1) 1.50 74.63673 1.36327 20 15 0 3 0 3 0.44 10(2) 1.50 74.63673 1.36327 20 15 0 3 0 3 0.44 11(1) 1.60 74.63673 1.36327 20 15 0 3 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 39.99300 ( 99.982% of 40) Valence Lewis 34.64374 ( 96.233% of 36) ================== ============================ Total Lewis 74.63673 ( 98.206% of 76) ----------------------------------------------------- Valence non-Lewis 1.27067 ( 1.672% of 76) Rydberg non-Lewis 0.09260 ( 0.122% of 76) ================== ============================ Total non-Lewis 1.36327 ( 1.794% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97920) BD ( 1) C 1 - C 2 ( 50.09%) 0.7077* C 1 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.12%) 0.0000 0.6000 -0.0137 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 -0.6761 -0.0050 -0.0125 -0.0014 -0.4235 0.0445 -0.0016 0.0018 0.0000 0.0000 0.0000 0.0000 0.0125 0.0103 -0.0296 0.0016 0.0012 -0.0055 ( 49.91%) 0.7065* C 2 s( 35.61%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0121 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0376 -0.0074 0.0000 0.3773 0.0252 -0.0101 0.0021 0.0000 0.0000 0.0000 0.0000 0.0169 0.0088 -0.0251 0.0010 0.0094 -0.0080 2. (1.65965) BD ( 2) C 1 - C 2 ( 49.62%) 0.7044* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0158 -0.0155 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0060 0.0022 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.38%) 0.7098* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0183 0.0156 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.0050 0.0159 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.96932) BD ( 1) C 1 - C 6 ( 49.44%) 0.7032* C 1 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5959 -0.0116 -0.0009 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 -0.0407 -0.0048 -0.0017 0.8004 -0.0183 0.0131 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0011 -0.0147 0.0092 0.0257 0.0085 ( 50.56%) 0.7110* C 6 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.14%) -0.0003 0.5969 -0.0133 -0.0050 0.0005 0.0000 0.0000 0.0000 0.0000 0.0229 -0.0419 0.0050 -0.0014 -0.7997 0.0145 0.0116 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0023 -0.0121 0.0091 0.0331 0.0021 4. (1.97842) BD ( 1) C 1 - H 12 ( 60.54%) 0.7781* C 1 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) -0.0004 0.5319 0.0210 0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7344 0.0146 -0.0016 -0.0015 -0.4203 -0.0057 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0089 -0.0099 -0.0067 -0.0019 -0.0032 ( 39.46%) 0.6282* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0000 -0.0181 0.0105 5. (1.97920) BD ( 1) C 2 - C 3 ( 49.91%) 0.7065* C 2 s( 35.61%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0121 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0376 0.0074 -0.0000 0.3773 0.0252 -0.0101 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0088 -0.0251 0.0010 0.0094 -0.0080 ( 50.09%) 0.7077* C 3 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.12%) 0.0000 0.6000 -0.0137 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.6761 0.0050 0.0125 0.0014 -0.4235 0.0445 -0.0016 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0103 -0.0296 0.0016 0.0012 -0.0055 6. (1.97926) BD ( 1) C 2 - H 11 ( 60.51%) 0.7779* C 2 s( 28.65%)p 2.49( 71.31%)d 0.00( 0.04%) 0.0004 -0.5349 -0.0202 -0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8443 0.0161 0.0017 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0022 -0.0013 -0.0177 -0.0110 ( 39.49%) 0.6284* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0011 0.0000 -0.0000 -0.0207 7. (1.96932) BD ( 1) C 3 - C 4 ( 49.44%) 0.7032* C 3 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5959 -0.0116 -0.0009 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0407 0.0048 0.0017 0.8004 -0.0183 0.0131 0.0014 0.0000 0.0000 0.0000 0.0000 0.0053 -0.0011 -0.0147 0.0092 0.0257 0.0085 ( 50.56%) 0.7110* C 4 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.14%) -0.0003 0.5969 -0.0133 -0.0050 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0419 -0.0050 0.0014 -0.7997 0.0145 0.0116 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0023 -0.0121 0.0091 0.0331 0.0021 8. (1.66211) BD ( 2) C 3 - C 4 ( 49.72%) 0.7051* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0184 -0.0181 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.0010 0.0127 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 50.28%) 0.7091* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0181 0.0177 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0005 -0.0124 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.97842) BD ( 1) C 3 - H 10 ( 60.54%) 0.7781* C 3 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) 0.0004 -0.5319 -0.0210 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.7344 0.0146 -0.0016 -0.0015 0.4203 0.0057 -0.0012 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0089 0.0099 0.0067 0.0019 0.0032 ( 39.46%) 0.6282* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0000 -0.0181 -0.0105 10. (1.97965) BD ( 1) C 4 - C 5 ( 49.76%) 0.7054* C 4 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) 0.0000 0.5951 -0.0157 0.0053 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6796 0.0043 -0.0117 0.0014 0.4248 -0.0422 -0.0021 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0168 0.0084 -0.0311 0.0032 -0.0014 -0.0028 ( 50.24%) 0.7088* C 5 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) 0.0000 0.6266 -0.0127 0.0022 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7064 0.0242 -0.0056 -0.0009 -0.3261 -0.0133 -0.0044 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0130 0.0121 -0.0186 -0.0076 0.0119 -0.0072 11. (1.97762) BD ( 1) C 4 - H 9 ( 61.20%) 0.7823* C 4 s( 28.79%)p 2.47( 71.17%)d 0.00( 0.05%) 0.0004 -0.5361 -0.0223 -0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 0.7311 0.0093 0.0007 -0.0015 -0.4205 -0.0142 0.0009 0.0019 0.0000 0.0000 0.0000 0.0000 0.0132 0.0090 0.0140 0.0028 0.0046 0.0011 ( 38.80%) 0.6229* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0010 0.0000 -0.0174 0.0096 12. (1.97965) BD ( 1) C 5 - C 6 ( 50.24%) 0.7088* C 5 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) 0.0000 0.6266 -0.0127 0.0022 0.0001 0.0000 0.0000 0.0000 0.0000 0.7064 -0.0242 0.0056 0.0009 -0.3261 -0.0133 -0.0044 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.0121 -0.0186 -0.0076 0.0119 -0.0072 ( 49.76%) 0.7054* C 6 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) 0.0000 0.5951 -0.0157 0.0053 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.6796 -0.0043 0.0117 -0.0014 0.4248 -0.0422 -0.0021 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0168 -0.0084 -0.0311 0.0032 -0.0014 -0.0028 13. (1.68160) BD ( 2) C 5 - C 6 ( 52.79%) 0.7266* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0013 -0.0163 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.0061 0.0020 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.21%) 0.6871* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0080 0.0180 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0050 -0.0014 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98408) BD ( 1) C 5 -Br 8 ( 49.37%) 0.7026* C 5 s( 21.26%)p 3.69( 78.33%)d 0.02( 0.41%) -0.0001 0.4600 0.0300 -0.0069 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8846 0.0256 0.0095 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0144 0.0098 0.0618 -0.0031 ( 50.63%) 0.7116*Br 8 s( 13.46%)p 6.42( 86.38%)d 0.01( 0.16%) 0.0000 0.0000 0.0002 0.3638 -0.0480 0.0022 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.9274 0.0614 -0.0029 -0.0017 -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 0.0001 0.0010 0.0008 0.0002 0.0000 0.0371 -0.0146 0.0008 15. (1.97762) BD ( 1) C 6 - H 7 ( 61.20%) 0.7823* C 6 s( 28.79%)p 2.47( 71.17%)d 0.00( 0.05%) -0.0004 0.5361 0.0223 0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7311 0.0093 0.0007 -0.0015 0.4205 0.0142 -0.0009 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0132 0.0090 -0.0140 -0.0028 -0.0046 -0.0011 ( 38.80%) 0.6229* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0010 0.0000 -0.0174 -0.0096 16. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0003 -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 17. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0004 -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 18. (1.99915) 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 -0.0003 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 19. (1.99894) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 20. (1.99858) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 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 21. (1.99894) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 1)Br 8 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 23. (2.00000) CR ( 2)Br 8 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 24. (1.99977) CR ( 3)Br 8 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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. (2.00000) CR ( 4)Br 8 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 26. (1.99999) CR ( 5)Br 8 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 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 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 ( 6)Br 8 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 28. (1.99999) CR ( 7)Br 8 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 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 8)Br 8 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 30. (1.99985) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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 0.0002 -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 31. (1.99999) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR (11)Br 8 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 -0.0004 -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 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 33. (1.99992) CR (12)Br 8 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 -0.0002 -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 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99998) CR (13)Br 8 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 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 35. (1.99967) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 36. (1.99346) LP ( 1)Br 8 s( 86.75%)p 0.15( 13.25%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0003 0.9313 0.0097 -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 0.0002 0.3638 -0.0119 0.0017 -0.0024 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 -0.0010 -0.0008 -0.0001 -0.0001 -0.0049 0.0013 -0.0002 37. (1.97651) LP ( 2)Br 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9998 0.0171 -0.0006 -0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0079 0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.93864) LP ( 3)Br 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0160 -0.0017 0.0006 -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 0.0004 -0.0084 0.0008 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 39. (0.00658) RY*( 1) C 1 s( 0.48%)p99.99( 89.13%)d21.41( 10.38%) 0.0000 -0.0226 0.0520 -0.0404 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0267 -0.8240 -0.0535 -0.0281 -0.0171 0.4507 0.0540 0.0398 -0.0000 -0.0000 -0.0000 -0.0000 -0.1056 0.2520 0.0089 0.0691 -0.0738 0.1375 40. (0.00223) RY*( 2) C 1 s( 0.11%)p99.99( 99.07%)d 7.49( 0.82%) -0.0000 -0.0016 0.0244 0.0222 0.0030 0.0000 0.0000 0.0000 0.0000 0.0219 0.4624 0.0492 -0.1278 0.0419 0.8387 0.0639 -0.2197 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0538 0.0230 -0.0223 0.0509 -0.0309 41. (0.00078) RY*( 3) C 1 s( 0.00%)p 1.00( 72.45%)d 0.38( 27.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.8155 -0.2140 0.1164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4591 -0.0529 -0.0836 0.2345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (0.00074) RY*( 4) C 1 s( 45.82%)p 0.31( 14.14%)d 0.87( 40.03%) -0.0000 0.0084 0.6759 -0.0356 0.0116 -0.0000 -0.0000 -0.0000 -0.0000 -0.0132 -0.0828 0.2262 0.1957 0.0043 0.0708 0.1991 0.0152 -0.0000 -0.0000 -0.0000 -0.0000 0.4650 -0.3808 0.1396 -0.0384 0.0228 0.1331 43. (0.00066) RY*( 5) C 1 s( 11.57%)p 3.08( 35.67%)d 4.56( 52.76%) -0.0000 0.0024 0.3387 -0.0314 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0051 -0.0906 -0.2629 -0.0029 0.0036 -0.0225 -0.4927 -0.1897 -0.0000 -0.0000 -0.0000 -0.0000 0.0155 0.1885 0.2198 -0.2656 0.4068 -0.4555 44. (0.00039) RY*( 6) C 1 s( 0.00%)p 1.00( 3.27%)d29.63( 96.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 -0.1650 -0.0731 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1966 0.3674 0.7555 0.4722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (0.00022) RY*( 7) C 1 s( 47.73%)p 0.11( 5.42%)d 0.98( 46.85%) 0.0000 -0.0111 0.3880 0.5715 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0061 0.1371 -0.0584 0.1212 -0.0019 -0.0911 0.0716 0.0616 0.0000 0.0000 0.0000 0.0000 -0.1570 0.4153 -0.3075 0.2721 0.2312 0.2221 46. (0.00012) RY*( 8) C 1 s( 19.30%)p 0.47( 9.16%)d 3.71( 71.54%) -0.0000 0.0208 0.3755 -0.2254 -0.0278 0.0000 0.0000 0.0000 0.0000 -0.0289 0.1434 0.1033 0.2137 0.0155 -0.0619 -0.0944 -0.0297 0.0000 0.0000 0.0000 0.0000 -0.6203 0.1102 0.2489 -0.0952 -0.4900 0.0858 47. (0.00007) RY*( 9) C 1 s( 2.39%)p39.96( 95.44%)d 0.91( 2.17%) 48. (0.00004) RY*(10) C 1 s( 26.71%)p 1.24( 33.09%)d 1.51( 40.20%) 49. (0.00005) RY*(11) C 1 s( 16.24%)p 3.18( 51.63%)d 1.98( 32.12%) 50. (0.00001) RY*(12) C 1 s( 1.51%)p30.92( 46.58%)d34.46( 51.91%) 51. (0.00001) RY*(13) C 1 s( 8.58%)p 2.47( 21.24%)d 8.17( 70.18%) 52. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 6.57%)d14.23( 93.43%) 53. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 97.85%)d 0.02( 2.15%) 54. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 2.46%)d39.65( 97.54%) 55. (0.00001) RY*(17) C 1 s( 0.00%)p 1.00( 18.30%)d 4.46( 81.70%) 56. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 57. (0.00000) RY*(19) C 1 s( 88.11%)p 0.11( 10.07%)d 0.02( 1.82%) 58. (0.00000) RY*(20) C 1 s( 3.96%)p 2.11( 8.38%)d22.12( 87.66%) 59. (0.00000) RY*(21) C 1 s( 6.29%)p 6.82( 42.93%)d 8.07( 50.78%) 60. (0.00000) RY*(22) C 1 s( 21.31%)p 1.79( 38.19%)d 1.90( 40.50%) 61. (0.00614) RY*( 1) C 2 s( 1.02%)p87.84( 89.73%)d 9.06( 9.25%) -0.0000 -0.0202 0.0974 -0.0019 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0307 0.9441 -0.0586 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0715 -0.1631 0.0352 -0.2440 62. (0.00226) RY*( 2) C 2 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0485 0.9545 -0.1332 -0.2451 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0713 -0.0603 -0.0000 0.0000 0.0000 -0.0000 63. (0.00093) RY*( 3) C 2 s( 0.00%)p 1.00( 81.70%)d 0.22( 18.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0126 0.8784 0.1656 0.1332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0396 -0.0383 -0.4003 0.1406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (0.00072) RY*( 4) C 2 s( 0.00%)p 1.00( 51.20%)d 0.95( 48.80%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0039 -0.0410 0.6621 -0.2682 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3497 -0.6048 0.0000 -0.0000 0.0000 -0.0000 65. (0.00070) RY*( 5) C 2 s( 41.82%)p 0.05( 2.09%)d 1.34( 56.09%) 0.0000 0.0053 0.6253 -0.1642 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0085 0.1039 0.0020 -0.1001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.2775 0.1444 -0.5670 0.3761 66. (0.00035) RY*( 6) C 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0483 0.0091 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7183 0.6935 -0.0223 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (0.00024) RY*( 7) C 2 s( 72.12%)p 0.11( 8.06%)d 0.27( 19.82%) -0.0000 0.0025 0.5513 0.6458 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 -0.1763 0.0459 -0.2172 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0269 -0.1960 0.1433 -0.3722 68. (0.00013) RY*( 8) C 2 s( 36.42%)p 0.06( 2.07%)d 1.69( 61.51%) -0.0000 -0.0222 -0.4077 0.4430 0.0356 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0324 0.1144 -0.0366 0.0721 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.7336 0.1789 -0.2037 -0.0585 69. (0.00008) RY*( 9) C 2 s( 0.00%)p 1.00( 72.97%)d 0.37( 27.03%) 70. (0.00006) RY*(10) C 2 s( 9.87%)p 7.11( 70.24%)d 2.01( 19.88%) 71. (0.00002) RY*(11) C 2 s( 0.00%)p 1.00( 14.63%)d 5.84( 85.37%) 72. (0.00000) RY*(12) C 2 s( 8.24%)p10.85( 89.43%)d 0.28( 2.33%) 73. (0.00000) RY*(13) C 2 s( 96.48%)p 0.02( 1.69%)d 0.02( 1.83%) 74. (0.00001) RY*(14) C 2 s( 19.66%)p 1.41( 27.79%)d 2.67( 52.55%) 75. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 17.22%)d 4.81( 82.78%) 76. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.72%)d57.14( 98.28%) 77. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 78. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 62.16%)d 0.61( 37.84%) 79. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 80. (0.00001) RY*(20) C 2 s( 3.46%)p 0.52( 1.79%)d27.35( 94.75%) 81. (0.00000) RY*(21) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 82. (0.00000) RY*(22) C 2 s( 11.03%)p 0.65( 7.19%)d 7.42( 81.79%) 83. (0.00658) RY*( 1) C 3 s( 0.48%)p99.99( 89.13%)d21.41( 10.38%) 0.0000 -0.0226 0.0520 -0.0404 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0267 0.8240 0.0535 0.0281 -0.0171 0.4507 0.0540 0.0398 0.0000 0.0000 0.0000 0.0000 0.1056 -0.2520 0.0089 0.0691 -0.0738 0.1375 84. (0.00223) RY*( 2) C 3 s( 0.11%)p99.99( 99.07%)d 7.49( 0.82%) -0.0000 -0.0016 0.0244 0.0222 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.4624 -0.0492 0.1278 0.0419 0.8387 0.0639 -0.2197 0.0000 0.0000 0.0000 0.0000 0.0275 -0.0538 0.0230 -0.0223 0.0509 -0.0309 85. (0.00074) RY*( 3) C 3 s( 0.00%)p 1.00( 74.47%)d 0.34( 25.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0137 0.8312 -0.2011 0.1146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4262 0.1038 -0.1887 0.1651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. (0.00074) RY*( 4) C 3 s( 45.82%)p 0.31( 14.14%)d 0.87( 40.03%) -0.0000 0.0084 0.6759 -0.0356 0.0116 0.0000 0.0000 0.0000 0.0000 0.0132 0.0828 -0.2262 -0.1957 0.0043 0.0708 0.1991 0.0152 0.0000 0.0000 0.0000 0.0000 -0.4650 0.3808 0.1396 -0.0384 0.0228 0.1331 87. (0.00066) RY*( 5) C 3 s( 11.57%)p 3.08( 35.67%)d 4.56( 52.76%) -0.0000 0.0024 0.3387 -0.0314 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0051 0.0906 0.2629 0.0029 0.0036 -0.0225 -0.4927 -0.1897 -0.0000 -0.0000 -0.0000 -0.0000 -0.0155 -0.1885 0.2198 -0.2656 0.4068 -0.4555 88. (0.00040) RY*( 6) C 3 s( 0.00%)p 1.00( 1.37%)d71.74( 98.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0501 -0.1032 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2608 -0.3558 0.7350 0.5014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 89. (0.00022) RY*( 7) C 3 s( 47.73%)p 0.11( 5.42%)d 0.98( 46.85%) -0.0000 -0.0111 0.3880 0.5715 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0061 -0.1371 0.0584 -0.1212 -0.0019 -0.0911 0.0716 0.0616 0.0000 0.0000 0.0000 0.0000 0.1570 -0.4153 -0.3075 0.2721 0.2312 0.2221 90. (0.00012) RY*( 8) C 3 s( 19.30%)p 0.47( 9.16%)d 3.71( 71.54%) -0.0000 0.0208 0.3755 -0.2254 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0289 -0.1434 -0.1033 -0.2137 0.0155 -0.0619 -0.0944 -0.0297 0.0000 0.0000 0.0000 0.0000 0.6203 -0.1102 0.2489 -0.0952 -0.4900 0.0858 91. (0.00007) RY*( 9) C 3 s( 2.39%)p39.96( 95.44%)d 0.91( 2.17%) 92. (0.00004) RY*(10) C 3 s( 26.71%)p 1.24( 33.09%)d 1.51( 40.20%) 93. (0.00005) RY*(11) C 3 s( 16.24%)p 3.18( 51.63%)d 1.98( 32.12%) 94. (0.00001) RY*(12) C 3 s( 1.51%)p30.92( 46.58%)d34.46( 51.91%) 95. (0.00001) RY*(13) C 3 s( 8.58%)p 2.47( 21.24%)d 8.17( 70.18%) 96. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 6.93%)d13.43( 93.07%) 97. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 97.88%)d 0.02( 2.12%) 98. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 2.22%)d44.11( 97.78%) 99. (0.00001) RY*(17) C 3 s( 0.00%)p 1.00( 17.77%)d 4.63( 82.23%) 100. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) 101. (0.00000) RY*(19) C 3 s( 88.11%)p 0.11( 10.07%)d 0.02( 1.82%) 102. (0.00000) RY*(20) C 3 s( 3.96%)p 2.11( 8.38%)d22.12( 87.66%) 103. (0.00000) RY*(21) C 3 s( 6.29%)p 6.82( 42.93%)d 8.07( 50.78%) 104. (0.00000) RY*(22) C 3 s( 21.31%)p 1.79( 38.19%)d 1.90( 40.50%) 105. (0.00657) RY*( 1) C 4 s( 0.70%)p99.99( 91.71%)d10.80( 7.59%) 0.0000 0.0202 0.0810 0.0040 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0381 -0.6265 0.0576 -0.0382 -0.0086 0.7195 0.0240 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0374 -0.2467 -0.0672 -0.0194 -0.0223 -0.0910 106. (0.00287) RY*( 2) C 4 s( 0.57%)p99.99( 98.03%)d 2.46( 1.40%) -0.0000 -0.0096 0.0564 0.0442 0.0213 0.0000 0.0000 0.0000 0.0000 0.0196 0.7090 -0.1088 -0.0482 0.0372 0.6559 -0.1419 -0.1062 0.0000 0.0000 0.0000 0.0000 -0.0246 0.1039 0.0102 -0.0191 -0.0454 -0.0076 107. (0.00105) RY*( 3) C 4 s( 0.00%)p 1.00( 84.77%)d 0.18( 15.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 0.9064 0.1450 0.0695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3423 0.0074 -0.0111 -0.1870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. (0.00094) RY*( 4) C 4 s( 70.76%)p 0.12( 8.83%)d 0.29( 20.41%) 0.0000 0.0106 0.8396 0.0399 0.0296 0.0000 0.0000 0.0000 0.0000 0.0144 0.0825 0.0702 -0.0637 -0.0197 -0.1266 -0.1519 0.1813 0.0000 0.0000 0.0000 0.0000 0.3261 -0.2280 0.0970 -0.1442 -0.1152 -0.0477 109. (0.00065) RY*( 5) C 4 s( 5.68%)p 2.52( 14.30%)d14.09( 80.02%) 0.0000 0.0015 0.2147 -0.1019 -0.0183 -0.0000 -0.0000 -0.0000 -0.0000 0.0098 -0.1158 -0.0684 0.1592 -0.0222 0.0125 -0.1701 0.2644 -0.0000 -0.0000 -0.0000 -0.0000 -0.4820 0.3788 -0.3154 0.0823 -0.5614 0.0542 110. (0.00038) RY*( 6) C 4 s( 0.00%)p 1.00( 4.80%)d19.82( 95.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.0559 0.2077 0.0416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0511 0.4347 0.8101 0.3226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. (0.00031) RY*( 7) C 4 s( 41.71%)p 0.75( 31.42%)d 0.64( 26.86%) 0.0000 -0.0031 -0.0806 0.6398 -0.0352 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.1003 -0.2370 0.1303 -0.0029 0.0360 -0.2043 0.4334 0.0000 0.0000 0.0000 0.0000 0.1617 0.3341 -0.0205 -0.1230 0.2673 -0.2093 112. (0.00016) RY*( 8) C 4 s( 0.00%)p 1.00( 29.42%)d 2.40( 70.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.3842 -0.3338 0.1875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6328 -0.1734 -0.1023 0.5145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (0.00011) RY*( 9) C 4 s( 2.31%)p33.48( 77.28%)d 8.84( 20.41%) 0.0000 0.0024 -0.0971 0.1153 -0.0186 -0.0000 -0.0000 -0.0000 -0.0000 -0.0164 -0.1669 -0.1462 -0.2895 -0.0235 -0.0966 -0.6031 -0.5157 -0.0000 -0.0000 -0.0000 -0.0000 0.3149 0.1341 -0.1364 0.0589 -0.2336 0.1018 114. (0.00007) RY*(10) C 4 s( 8.81%)p 1.85( 16.31%)d 8.50( 74.88%) 115. (0.00006) RY*(11) C 4 s( 19.55%)p 2.48( 48.50%)d 1.63( 31.94%) 116. (0.00003) RY*(12) C 4 s( 23.77%)p 2.32( 55.06%)d 0.89( 21.18%) 117. (0.00000) RY*(13) C 4 s( 8.89%)p 9.43( 83.82%)d 0.82( 7.29%) 118. (0.00000) RY*(14) C 4 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 119. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 97.92%)d 0.02( 2.08%) 120. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 4.61%)d20.67( 95.39%) 121. (0.00000) RY*(17) C 4 s( 94.40%)p 0.03( 3.27%)d 0.02( 2.32%) 122. (0.00000) RY*(18) C 4 s( 6.67%)p 3.15( 20.98%)d10.85( 72.36%) 123. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 78.27%)d 0.28( 21.73%) 124. (0.00000) RY*(20) C 4 s( 7.39%)p 0.26( 1.93%)d12.27( 90.67%) 125. (0.00001) RY*(21) C 4 s( 8.65%)p 4.94( 42.71%)d 5.63( 48.64%) 126. (0.00000) RY*(22) C 4 s( 0.27%)p22.62( 6.03%)d99.99( 93.70%) 127. (0.00724) RY*( 1) C 5 s( 1.91%)p47.77( 91.23%)d 3.59( 6.86%) 0.0000 0.0011 0.0839 0.1094 0.0099 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0339 -0.9535 -0.0274 -0.0349 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1567 -0.1240 -0.0781 -0.1502 128. (0.00612) RY*( 2) C 5 s( 0.00%)p 1.00( 92.76%)d 0.08( 7.24%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0390 0.9613 -0.0303 -0.0334 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2622 0.0602 0.0000 -0.0000 0.0000 -0.0000 129. (0.00257) RY*( 3) C 5 s( 0.00%)p 1.00( 43.08%)d 1.32( 56.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.6559 0.0254 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.0260 0.7530 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 130. (0.00077) RY*( 4) C 5 s( 50.52%)p 0.07( 3.52%)d 0.91( 45.96%) -0.0000 0.0292 0.6062 0.3700 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0063 0.0952 0.1615 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0889 -0.0168 -0.6325 0.2266 131. (0.00069) RY*( 5) C 5 s( 0.00%)p 1.00( 23.39%)d 3.28( 76.61%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 -0.2034 0.3062 0.3143 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8591 -0.1674 0.0000 -0.0000 0.0000 -0.0000 132. (0.00050) RY*( 6) C 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0191 0.0102 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6769 0.7351 0.0297 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 133. (0.00042) RY*( 7) C 5 s( 9.66%)p 1.13( 10.88%)d 8.22( 79.46%) -0.0000 0.0196 -0.0943 0.2955 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0122 0.2708 -0.1661 -0.0880 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6609 -0.4463 -0.1331 -0.3752 134. (0.00036) RY*( 8) C 5 s( 0.00%)p 1.00( 44.60%)d 1.24( 55.40%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0173 0.1693 0.6170 0.1909 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3749 -0.6430 -0.0000 0.0000 0.0000 0.0000 135. (0.00015) RY*( 9) C 5 s( 45.18%)p 0.02( 1.05%)d 1.19( 53.76%) -0.0000 -0.0070 0.6537 -0.1490 0.0474 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0534 0.0269 0.0760 -0.0341 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.4488 0.1427 0.5448 0.1377 136. (0.00011) RY*(10) C 5 s( 30.19%)p 0.90( 27.25%)d 1.41( 42.56%) 0.0000 -0.0285 0.2668 0.4188 -0.2333 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0163 0.0365 -0.4016 0.3311 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.4275 -0.1674 0.3581 -0.2944 137. (0.00010) RY*(11) C 5 s( 0.00%)p 1.00( 81.54%)d 0.23( 18.46%) 138. (0.00004) RY*(12) C 5 s( 0.00%)p 1.00( 91.05%)d 0.10( 8.95%) 139. (0.00005) RY*(13) C 5 s( 50.03%)p 0.69( 34.74%)d 0.30( 15.23%) 140. (0.00004) RY*(14) C 5 s( 5.95%)p14.19( 84.37%)d 1.63( 9.68%) 141. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 60.75%)d 0.65( 39.25%) 142. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 18.04%)d 4.54( 81.96%) 143. (0.00001) RY*(17) C 5 s( 5.21%)p 5.92( 30.83%)d12.27( 63.96%) 144. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 48.26%)d 1.07( 51.74%) 145. (0.00000) RY*(19) C 5 s( 92.57%)p 0.06( 5.58%)d 0.02( 1.85%) 146. (0.00001) RY*(20) C 5 s( 8.95%)p 1.22( 10.90%)d 8.95( 80.15%) 147. (0.00000) RY*(21) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 148. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.45%) 149. (0.00657) RY*( 1) C 6 s( 0.70%)p99.99( 91.71%)d10.80( 7.59%) -0.0000 0.0202 0.0810 0.0040 -0.0069 0.0000 0.0000 0.0000 0.0000 -0.0381 0.6265 -0.0576 0.0382 -0.0086 0.7195 0.0240 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0374 0.2467 -0.0672 -0.0194 -0.0223 -0.0910 150. (0.00287) RY*( 2) C 6 s( 0.57%)p99.99( 98.03%)d 2.46( 1.40%) -0.0000 -0.0096 0.0564 0.0442 0.0213 -0.0000 -0.0000 -0.0000 -0.0000 -0.0196 -0.7090 0.1088 0.0482 0.0372 0.6559 -0.1419 -0.1062 -0.0000 -0.0000 -0.0000 -0.0000 0.0246 -0.1039 0.0102 -0.0191 -0.0454 -0.0076 151. (0.00119) RY*( 3) C 6 s( 0.00%)p 1.00( 83.02%)d 0.20( 16.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.8997 0.1281 0.0662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3445 0.0269 -0.0751 -0.2114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 152. (0.00094) RY*( 4) C 6 s( 70.76%)p 0.12( 8.83%)d 0.29( 20.41%) 0.0000 0.0106 0.8396 0.0399 0.0296 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0825 -0.0702 0.0637 -0.0197 -0.1266 -0.1519 0.1813 0.0000 0.0000 0.0000 0.0000 -0.3261 0.2280 0.0970 -0.1442 -0.1152 -0.0477 153. (0.00065) RY*( 5) C 6 s( 5.68%)p 2.52( 14.30%)d14.09( 80.02%) -0.0000 0.0015 0.2147 -0.1019 -0.0183 -0.0000 -0.0000 -0.0000 -0.0000 -0.0098 0.1158 0.0684 -0.1592 -0.0222 0.0125 -0.1701 0.2644 -0.0000 -0.0000 -0.0000 -0.0000 0.4820 -0.3788 -0.3154 0.0823 -0.5614 0.0542 154. (0.00036) RY*( 6) C 6 s( 0.00%)p 1.00( 6.86%)d13.58( 93.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 0.1048 0.2372 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 -0.4430 0.8114 0.2768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 155. (0.00031) RY*( 7) C 6 s( 41.71%)p 0.75( 31.42%)d 0.64( 26.86%) 0.0000 -0.0031 -0.0806 0.6398 -0.0352 0.0000 0.0000 0.0000 0.0000 0.0123 0.1003 0.2370 -0.1303 -0.0029 0.0360 -0.2043 0.4334 0.0000 0.0000 0.0000 0.0000 -0.1617 -0.3341 -0.0205 -0.1230 0.2673 -0.2093 156. (0.00015) RY*( 8) C 6 s( 0.00%)p 1.00( 29.12%)d 2.43( 70.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.3901 0.3208 -0.1898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6335 -0.1483 0.0557 -0.5315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 157. (0.00011) RY*( 9) C 6 s( 2.31%)p33.48( 77.28%)d 8.84( 20.41%) 0.0000 0.0024 -0.0971 0.1153 -0.0186 -0.0000 -0.0000 -0.0000 -0.0000 0.0164 0.1669 0.1462 0.2895 -0.0235 -0.0966 -0.6031 -0.5157 -0.0000 -0.0000 -0.0000 -0.0000 -0.3149 -0.1341 -0.1364 0.0589 -0.2336 0.1018 158. (0.00007) RY*(10) C 6 s( 8.81%)p 1.85( 16.31%)d 8.50( 74.88%) 159. (0.00006) RY*(11) C 6 s( 19.55%)p 2.48( 48.50%)d 1.63( 31.94%) 160. (0.00002) RY*(12) C 6 s( 4.30%)p11.54( 49.60%)d10.73( 46.10%) 161. (0.00002) RY*(13) C 6 s( 37.22%)p 0.21( 7.82%)d 1.48( 54.95%) 162. (0.00000) RY*(14) C 6 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 163. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.05%) 164. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 5.01%)d18.95( 94.99%) 165. (0.00000) RY*(17) C 6 s( 91.47%)p 0.04( 4.01%)d 0.05( 4.53%) 166. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 77.84%)d 0.28( 22.16%) 167. (0.00000) RY*(19) C 6 s( 6.58%)p12.41( 81.71%)d 1.78( 11.70%) 168. (0.00000) RY*(20) C 6 s( 2.14%)p 3.97( 8.48%)d41.83( 89.39%) 169. (0.00001) RY*(21) C 6 s( 4.11%)p12.43( 51.08%)d10.91( 44.81%) 170. (0.00000) RY*(22) C 6 s( 4.21%)p 2.64( 11.11%)d20.10( 84.67%) 171. (0.00082) RY*( 1) H 7 s( 99.00%)p 0.01( 1.00%) -0.0029 0.9949 -0.0051 0.0000 -0.0487 -0.0876 172. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 173. (0.00019) RY*( 3) H 7 s( 89.56%)p 0.12( 10.44%) 0.0054 0.0328 0.9458 0.0000 0.2795 0.1621 174. (0.00007) RY*( 4) H 7 s( 0.47%)p99.99( 99.53%) 175. (0.00003) RY*( 5) H 7 s( 11.01%)p 8.08( 88.99%) 176. (0.00311) RY*( 1)Br 8 s( 0.00%)p 1.00( 29.19%)d 2.43( 70.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.5244 0.1207 0.0466 0.0115 -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 0.8164 0.2040 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 177. (0.00133) RY*( 2)Br 8 s( 0.00%)p 1.00( 74.12%)d 0.35( 25.88%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0107 0.8595 0.0226 -0.0313 0.0297 -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 0.5050 -0.0612 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 178. (0.00073) RY*( 3)Br 8 s( 20.94%)p 3.05( 63.96%)d 0.72( 15.10%) 0.0000 0.0000 -0.0000 -0.0124 -0.0084 0.4574 -0.0045 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0593 0.7524 0.2621 -0.0124 -0.0340 -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 -0.1738 -0.1182 -0.0048 -0.0000 0.3188 -0.0699 0.0169 179. (0.00023) RY*( 4)Br 8 s( 62.98%)p 0.24( 15.16%)d 0.35( 21.86%) -0.0000 -0.0000 0.0000 0.0109 0.7032 0.3676 0.0062 -0.0015 -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 -0.0613 -0.3311 0.1845 0.0562 -0.0319 -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 -0.3804 -0.2120 -0.0103 0.0000 -0.1350 0.0975 0.0343 180. (0.00012) RY*( 5)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8074 0.5852 0.0754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 181. (0.00012) RY*( 6)Br 8 s( 0.00%)p 1.00( 73.54%)d 0.36( 26.46%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0089 -0.2875 0.7924 -0.1555 -0.0241 0.0008 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4705 0.2053 -0.0329 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 182. (0.00005) RY*( 7)Br 8 s( 12.99%)p 2.06( 26.71%)d 4.64( 60.30%) 183. (0.00002) RY*( 8)Br 8 s( 0.66%)p35.78( 23.63%)d99.99( 75.71%) 184. (0.00001) RY*( 9)Br 8 s( 1.07%)p85.41( 91.10%)d 7.35( 7.84%) 185. (0.00000) RY*(10)Br 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 186. (0.00000) RY*(11)Br 8 s( 98.41%)p 0.00( 0.34%)d 0.01( 1.25%) 187. (0.00000) RY*(12)Br 8 s( 99.32%)p 0.01( 0.66%)d 0.00( 0.01%) 188. (0.00000) RY*(13)Br 8 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) 189. (0.00000) RY*(14)Br 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 190. (0.00000) RY*(15)Br 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 191. (0.00000) RY*(16)Br 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 192. (0.00000) RY*(17)Br 8 s( 29.94%)p 2.12( 63.43%)d 0.22( 6.63%) 193. (0.00000) RY*(18)Br 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 194. (0.00000) RY*(19)Br 8 s( 0.42%)p99.99( 95.00%)d10.82( 4.58%) 195. (0.00000) RY*(20)Br 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 196. (0.00001) RY*(21)Br 8 s( 0.00%)p 1.00( 69.56%)d 0.44( 30.44%) 197. (0.00000) RY*(22)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 198. (0.00000) RY*(23)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 199. (0.00001) RY*(24)Br 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 200. (0.00000) RY*(25)Br 8 s( 0.00%)p 1.00( 1.27%)d77.86( 98.73%) 201. (0.00000) RY*(26)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 202. (0.00001) RY*(27)Br 8 s( 0.00%)p 1.00( 48.93%)d 1.04( 51.07%) 203. (0.00001) RY*(28)Br 8 s( 0.00%)p 1.00( 4.23%)d22.65( 95.77%) 204. (0.00000) RY*(29)Br 8 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 205. (0.00000) RY*(30)Br 8 s( 56.58%)p 0.26( 14.45%)d 0.51( 28.97%) 206. (0.00000) RY*(31)Br 8 s( 10.61%)p 0.20( 2.13%)d 8.23( 87.26%) 207. (0.00000) RY*(32)Br 8 s( 0.01%)p32.28( 0.43%)d99.99( 99.55%) 208. (0.00000) RY*(33)Br 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 209. (0.00000) RY*(34)Br 8 s( 5.30%)p 0.22( 1.15%)d17.64( 93.55%) 210. (0.00000) RY*(35)Br 8 s( 0.55%)p 4.03( 2.23%)d99.99( 97.22%) 211. (0.00082) RY*( 1) H 9 s( 99.00%)p 0.01( 1.00%) -0.0029 0.9949 -0.0051 0.0000 0.0487 -0.0876 212. (0.00022) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 213. (0.00019) RY*( 3) H 9 s( 89.56%)p 0.12( 10.44%) 0.0054 0.0328 0.9458 0.0000 -0.2795 0.1621 214. (0.00007) RY*( 4) H 9 s( 0.47%)p99.99( 99.53%) 215. (0.00003) RY*( 5) H 9 s( 11.01%)p 8.08( 88.99%) 216. (0.00056) RY*( 1) H 10 s( 99.03%)p 0.01( 0.97%) 0.0024 0.9951 0.0064 0.0000 -0.0710 -0.0682 217. (0.00020) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 218. (0.00017) RY*( 3) H 10 s( 92.74%)p 0.08( 7.26%) 0.0045 -0.0293 0.9626 0.0000 -0.2616 -0.0643 219. (0.00006) RY*( 4) H 10 s( 1.16%)p85.39( 98.84%) 220. (0.00004) RY*( 5) H 10 s( 7.11%)p13.06( 92.89%) 221. (0.00047) RY*( 1) H 11 s( 97.66%)p 0.02( 2.34%) 0.0034 0.9881 0.0160 0.0000 0.0000 -0.1530 222. (0.00021) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 223. (0.00017) RY*( 3) H 11 s( 93.31%)p 0.07( 6.69%) 0.0043 -0.0556 0.9643 0.0000 -0.0000 -0.2587 224. (0.00005) RY*( 4) H 11 s( 0.00%)p 1.00(100.00%) 225. (0.00003) RY*( 5) H 11 s( 9.08%)p10.02( 90.92%) 226. (0.00056) RY*( 1) H 12 s( 99.03%)p 0.01( 0.97%) 0.0024 0.9951 0.0064 0.0000 0.0710 -0.0682 227. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 228. (0.00017) RY*( 3) H 12 s( 92.74%)p 0.08( 7.26%) 0.0045 -0.0293 0.9626 0.0000 0.2616 -0.0643 229. (0.00006) RY*( 4) H 12 s( 1.16%)p85.39( 98.84%) 230. (0.00004) RY*( 5) H 12 s( 7.11%)p13.06( 92.89%) 231. (0.01585) BD*( 1) C 1 - C 2 ( 49.91%) 0.7065* C 1 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.12%) -0.0000 -0.6000 0.0137 -0.0006 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.6761 0.0050 0.0125 0.0014 0.4235 -0.0445 0.0016 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0125 -0.0103 0.0296 -0.0016 -0.0012 0.0055 ( 50.09%) -0.7077* C 2 s( 35.61%)p 1.80( 64.27%)d 0.00( 0.11%) -0.0000 -0.5967 0.0121 0.0001 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7058 0.0376 0.0074 -0.0000 -0.3773 -0.0252 0.0101 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0169 -0.0088 0.0251 -0.0010 -0.0094 0.0080 232. (0.33139) BD*( 2) C 1 - C 2 ( 50.38%) 0.7098* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0158 -0.0155 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0060 0.0022 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.62%) -0.7044* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0183 0.0156 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.0050 0.0159 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 233. (0.01793) BD*( 1) C 1 - C 6 ( 50.56%) 0.7110* C 1 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5959 -0.0116 -0.0009 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0274 -0.0407 -0.0048 -0.0017 0.8004 -0.0183 0.0131 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0011 -0.0147 0.0092 0.0257 0.0085 ( 49.44%) -0.7032* C 6 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.14%) -0.0003 0.5969 -0.0133 -0.0050 0.0005 0.0000 0.0000 0.0000 0.0000 0.0229 -0.0419 0.0050 -0.0014 -0.7997 0.0145 0.0116 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0023 -0.0121 0.0091 0.0331 0.0021 234. (0.01346) BD*( 1) C 1 - H 12 ( 39.46%) 0.6282* C 1 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) 0.0004 -0.5319 -0.0210 -0.0003 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7344 -0.0146 0.0016 0.0015 0.4203 0.0057 -0.0012 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0089 0.0099 0.0067 0.0019 0.0032 ( 60.54%) -0.7781* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0000 0.0181 -0.0105 235. (0.01585) BD*( 1) C 2 - C 3 ( 50.09%) 0.7077* C 2 s( 35.61%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5967 -0.0121 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0376 0.0074 -0.0000 0.3773 0.0252 -0.0101 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0169 -0.0088 -0.0251 0.0010 0.0094 -0.0080 ( 49.91%) -0.7065* C 3 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.12%) 0.0000 0.6000 -0.0137 0.0006 0.0002 0.0000 0.0000 0.0000 0.0000 0.6761 0.0050 0.0125 0.0014 -0.4235 0.0445 -0.0016 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0103 -0.0296 0.0016 0.0012 -0.0055 236. (0.01377) BD*( 1) C 2 - H 11 ( 39.49%) 0.6284* C 2 s( 28.65%)p 2.49( 71.31%)d 0.00( 0.04%) -0.0004 0.5349 0.0202 0.0002 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.8443 -0.0161 -0.0017 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0022 0.0013 0.0177 0.0110 ( 60.51%) -0.7779* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0011 -0.0000 0.0000 0.0207 237. (0.01793) BD*( 1) C 3 - C 4 ( 50.56%) 0.7110* C 3 s( 35.53%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5959 -0.0116 -0.0009 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0274 0.0407 0.0048 0.0017 0.8004 -0.0183 0.0131 0.0014 0.0000 0.0000 0.0000 0.0000 0.0053 -0.0011 -0.0147 0.0092 0.0257 0.0085 ( 49.44%) -0.7032* C 4 s( 35.65%)p 1.80( 64.21%)d 0.00( 0.14%) -0.0003 0.5969 -0.0133 -0.0050 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0419 -0.0050 0.0014 -0.7997 0.0145 0.0116 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0023 -0.0121 0.0091 0.0331 0.0021 238. (0.32618) BD*( 2) C 3 - C 4 ( 50.28%) 0.7091* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0184 -0.0181 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.0010 0.0127 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 49.72%) -0.7051* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0181 0.0177 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0005 -0.0124 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 239. (0.01346) BD*( 1) C 3 - H 10 ( 39.46%) 0.6282* C 3 s( 28.33%)p 2.53( 71.62%)d 0.00( 0.05%) -0.0004 0.5319 0.0210 0.0003 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7344 -0.0146 0.0016 0.0015 -0.4203 -0.0057 0.0012 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0089 -0.0099 -0.0067 -0.0019 -0.0032 ( 60.54%) -0.7781* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0000 0.0181 0.0105 240. (0.02633) BD*( 1) C 4 - C 5 ( 50.24%) 0.7088* C 4 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) 0.0000 0.5951 -0.0157 0.0053 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6796 0.0043 -0.0117 0.0014 0.4248 -0.0422 -0.0021 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0168 0.0084 -0.0311 0.0032 -0.0014 -0.0028 ( 49.76%) -0.7054* C 5 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) 0.0000 0.6266 -0.0127 0.0022 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7064 0.0242 -0.0056 -0.0009 -0.3261 -0.0133 -0.0044 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0130 0.0121 -0.0186 -0.0076 0.0119 -0.0072 241. (0.01453) BD*( 1) C 4 - H 9 ( 38.80%) 0.6229* C 4 s( 28.79%)p 2.47( 71.17%)d 0.00( 0.05%) -0.0004 0.5361 0.0223 0.0001 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.7311 -0.0093 -0.0007 0.0015 0.4205 0.0142 -0.0009 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0132 -0.0090 -0.0140 -0.0028 -0.0046 -0.0011 ( 61.20%) -0.7823* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0010 -0.0000 0.0174 -0.0096 242. (0.02633) BD*( 1) C 5 - C 6 ( 49.76%) 0.7054* C 5 s( 39.28%)p 1.54( 60.63%)d 0.00( 0.09%) -0.0000 -0.6266 0.0127 -0.0022 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.7064 0.0242 -0.0056 -0.0009 0.3261 0.0133 0.0044 0.0055 -0.0000 -0.0000 -0.0000 -0.0000 0.0130 0.0121 0.0186 0.0076 -0.0119 0.0072 ( 50.24%) -0.7088* C 6 s( 35.44%)p 1.82( 64.42%)d 0.00( 0.13%) -0.0000 -0.5951 0.0157 -0.0053 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6796 0.0043 -0.0117 0.0014 -0.4248 0.0422 0.0021 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0168 0.0084 0.0311 -0.0032 0.0014 0.0028 243. (0.38610) BD*( 2) C 5 - C 6 ( 47.21%) 0.6871* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 0.0013 0.0163 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0056 -0.0061 -0.0020 0.0125 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 52.79%) -0.7266* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0080 -0.0180 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0193 0.0050 0.0014 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 244. (0.03701) BD*( 1) C 5 -Br 8 ( 50.63%) 0.7116* C 5 s( 21.26%)p 3.69( 78.33%)d 0.02( 0.41%) -0.0001 0.4600 0.0300 -0.0069 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8846 0.0256 0.0095 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0144 0.0098 0.0618 -0.0031 ( 49.37%) -0.7026*Br 8 s( 13.46%)p 6.42( 86.38%)d 0.01( 0.16%) 0.0000 0.0000 0.0002 0.3638 -0.0480 0.0022 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.9274 0.0614 -0.0029 -0.0017 -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 0.0001 0.0010 0.0008 0.0002 0.0000 0.0371 -0.0146 0.0008 245. (0.01453) BD*( 1) C 6 - H 7 ( 38.80%) 0.6229* C 6 s( 28.79%)p 2.47( 71.17%)d 0.00( 0.05%) 0.0004 -0.5361 -0.0223 -0.0001 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.7311 -0.0093 -0.0007 0.0015 -0.4205 -0.0142 0.0009 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0132 -0.0090 0.0140 0.0028 0.0046 0.0011 ( 61.20%) -0.7823* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0010 -0.0000 0.0174 0.0096 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 2 120.1 270.0 118.6 270.0 1.6 -- -- -- 2. BD ( 2) C 1 - C 2 120.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - C 6 0.3 90.0 1.4 270.0 1.7 -- -- -- 5. BD ( 1) C 2 - C 3 59.9 270.0 -- -- -- 118.6 90.0 1.6 7. BD ( 1) C 3 - C 4 0.3 270.0 1.4 90.0 1.7 -- -- -- 8. BD ( 2) C 3 - C 4 0.3 270.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - C 5 60.7 90.0 -- -- -- 116.9 270.0 2.4 12. BD ( 1) C 5 - C 6 119.3 90.0 116.9 90.0 2.4 -- -- -- 13. BD ( 2) C 5 - C 6 119.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 37. LP ( 2)Br 8 -- -- 90.0 90.0 -- -- -- -- 38. LP ( 3)Br 8 -- -- 90.0 0.0 -- -- -- -- 232. BD*( 2) C 1 - C 2 120.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 238. BD*( 2) C 3 - C 4 0.3 270.0 90.0 0.0 90.0 90.0 0.0 90.0 243. BD*( 2) C 5 - C 6 119.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 83. RY*( 1) C 3 1.36 1.95 0.046 1. BD ( 1) C 1 - C 2 / 84. RY*( 2) C 3 1.24 2.12 0.046 1. BD ( 1) C 1 - C 2 /149. RY*( 1) C 6 0.56 1.85 0.029 1. BD ( 1) C 1 - C 2 /150. RY*( 2) C 6 2.33 1.73 0.057 1. BD ( 1) C 1 - C 2 /233. BD*( 1) C 1 - C 6 2.68 1.27 0.052 1. BD ( 1) C 1 - C 2 /234. BD*( 1) C 1 - H 12 1.02 1.13 0.030 1. BD ( 1) C 1 - C 2 /235. BD*( 1) C 2 - C 3 2.75 1.27 0.053 1. BD ( 1) C 1 - C 2 /236. BD*( 1) C 2 - H 11 0.99 1.14 0.030 1. BD ( 1) C 1 - C 2 /239. BD*( 1) C 3 - H 10 2.55 1.13 0.048 1. BD ( 1) C 1 - C 2 /245. BD*( 1) C 6 - H 7 2.45 1.13 0.047 2. BD ( 2) C 1 - C 2 / 85. RY*( 3) C 3 1.47 0.74 0.032 2. BD ( 2) C 1 - C 2 /238. BD*( 2) C 3 - C 4 20.98 0.28 0.069 2. BD ( 2) C 1 - C 2 /243. BD*( 2) C 5 - C 6 21.48 0.27 0.069 3. BD ( 1) C 1 - C 6 / 61. RY*( 1) C 2 1.28 1.99 0.045 3. BD ( 1) C 1 - C 6 / 62. RY*( 2) C 2 1.39 2.13 0.049 3. BD ( 1) C 1 - C 6 /127. RY*( 1) C 5 0.84 1.71 0.034 3. BD ( 1) C 1 - C 6 /128. RY*( 2) C 5 1.17 1.40 0.036 3. BD ( 1) C 1 - C 6 /231. BD*( 1) C 1 - C 2 2.60 1.27 0.051 3. BD ( 1) C 1 - C 6 /234. BD*( 1) C 1 - H 12 0.92 1.13 0.029 3. BD ( 1) C 1 - C 6 /236. BD*( 1) C 2 - H 11 2.36 1.14 0.046 3. BD ( 1) C 1 - C 6 /242. BD*( 1) C 5 - C 6 4.02 1.26 0.064 3. BD ( 1) C 1 - C 6 /244. BD*( 1) C 5 -Br 8 5.80 0.79 0.060 3. BD ( 1) C 1 - C 6 /245. BD*( 1) C 6 - H 7 1.11 1.13 0.032 4. BD ( 1) C 1 - H 12 / 61. RY*( 1) C 2 1.46 1.81 0.046 4. BD ( 1) C 1 - H 12 /149. RY*( 1) C 6 1.41 1.67 0.043 4. BD ( 1) C 1 - H 12 /231. BD*( 1) C 1 - C 2 0.59 1.09 0.023 4. BD ( 1) C 1 - H 12 /233. BD*( 1) C 1 - C 6 0.56 1.08 0.022 4. BD ( 1) C 1 - H 12 /235. BD*( 1) C 2 - C 3 3.75 1.09 0.057 4. BD ( 1) C 1 - H 12 /242. BD*( 1) C 5 - C 6 3.73 1.08 0.057 5. BD ( 1) C 2 - C 3 / 39. RY*( 1) C 1 1.36 1.95 0.046 5. BD ( 1) C 2 - C 3 / 40. RY*( 2) C 1 1.24 2.12 0.046 5. BD ( 1) C 2 - C 3 /105. RY*( 1) C 4 0.56 1.85 0.029 5. BD ( 1) C 2 - C 3 /106. RY*( 2) C 4 2.33 1.73 0.057 5. BD ( 1) C 2 - C 3 /231. BD*( 1) C 1 - C 2 2.75 1.27 0.053 5. BD ( 1) C 2 - C 3 /234. BD*( 1) C 1 - H 12 2.55 1.13 0.048 5. BD ( 1) C 2 - C 3 /236. BD*( 1) C 2 - H 11 0.99 1.14 0.030 5. BD ( 1) C 2 - C 3 /237. BD*( 1) C 3 - C 4 2.68 1.27 0.052 5. BD ( 1) C 2 - C 3 /239. BD*( 1) C 3 - H 10 1.02 1.13 0.030 5. BD ( 1) C 2 - C 3 /241. BD*( 1) C 4 - H 9 2.45 1.13 0.047 6. BD ( 1) C 2 - H 11 / 39. RY*( 1) C 1 1.51 1.76 0.046 6. BD ( 1) C 2 - H 11 / 83. RY*( 1) C 3 1.51 1.76 0.046 6. BD ( 1) C 2 - H 11 /231. BD*( 1) C 1 - C 2 0.63 1.09 0.023 6. BD ( 1) C 2 - H 11 /233. BD*( 1) C 1 - C 6 3.83 1.08 0.058 6. BD ( 1) C 2 - H 11 /235. BD*( 1) C 2 - C 3 0.63 1.09 0.023 6. BD ( 1) C 2 - H 11 /237. BD*( 1) C 3 - C 4 3.83 1.08 0.058 7. BD ( 1) C 3 - C 4 / 61. RY*( 1) C 2 1.28 1.99 0.045 7. BD ( 1) C 3 - C 4 / 62. RY*( 2) C 2 1.39 2.13 0.049 7. BD ( 1) C 3 - C 4 /127. RY*( 1) C 5 0.84 1.71 0.034 7. BD ( 1) C 3 - C 4 /128. RY*( 2) C 5 1.17 1.40 0.036 7. BD ( 1) C 3 - C 4 /235. BD*( 1) C 2 - C 3 2.60 1.27 0.051 7. BD ( 1) C 3 - C 4 /236. BD*( 1) C 2 - H 11 2.36 1.14 0.046 7. BD ( 1) C 3 - C 4 /239. BD*( 1) C 3 - H 10 0.92 1.13 0.029 7. BD ( 1) C 3 - C 4 /240. BD*( 1) C 4 - C 5 4.02 1.26 0.064 7. BD ( 1) C 3 - C 4 /241. BD*( 1) C 4 - H 9 1.11 1.13 0.032 7. BD ( 1) C 3 - C 4 /244. BD*( 1) C 5 -Br 8 5.80 0.79 0.060 8. BD ( 2) C 3 - C 4 / 63. RY*( 3) C 2 1.13 0.70 0.028 8. BD ( 2) C 3 - C 4 /129. RY*( 3) C 5 0.72 1.04 0.027 8. BD ( 2) C 3 - C 4 /232. BD*( 2) C 1 - C 2 19.85 0.28 0.067 8. BD ( 2) C 3 - C 4 /243. BD*( 2) C 5 - C 6 21.14 0.27 0.068 9. BD ( 1) C 3 - H 10 / 61. RY*( 1) C 2 1.46 1.81 0.046 9. BD ( 1) C 3 - H 10 /105. RY*( 1) C 4 1.41 1.67 0.043 9. BD ( 1) C 3 - H 10 /231. BD*( 1) C 1 - C 2 3.75 1.09 0.057 9. BD ( 1) C 3 - H 10 /235. BD*( 1) C 2 - C 3 0.59 1.09 0.023 9. BD ( 1) C 3 - H 10 /237. BD*( 1) C 3 - C 4 0.56 1.08 0.022 9. BD ( 1) C 3 - H 10 /240. BD*( 1) C 4 - C 5 3.73 1.08 0.057 10. BD ( 1) C 4 - C 5 / 83. RY*( 1) C 3 1.44 1.97 0.048 10. BD ( 1) C 4 - C 5 / 84. RY*( 2) C 3 1.26 2.15 0.047 10. BD ( 1) C 4 - C 5 /149. RY*( 1) C 6 2.02 1.88 0.055 10. BD ( 1) C 4 - C 5 /150. RY*( 2) C 6 0.66 1.75 0.030 10. BD ( 1) C 4 - C 5 /237. BD*( 1) C 3 - C 4 3.13 1.29 0.057 10. BD ( 1) C 4 - C 5 /239. BD*( 1) C 3 - H 10 2.03 1.16 0.043 10. BD ( 1) C 4 - C 5 /241. BD*( 1) C 4 - H 9 1.46 1.16 0.037 10. BD ( 1) C 4 - C 5 /242. BD*( 1) C 5 - C 6 3.27 1.29 0.058 10. BD ( 1) C 4 - C 5 /245. BD*( 1) C 6 - H 7 2.33 1.16 0.046 11. BD ( 1) C 4 - H 9 / 83. RY*( 1) C 3 1.33 1.77 0.043 11. BD ( 1) C 4 - H 9 / 84. RY*( 2) C 3 0.51 1.94 0.028 11. BD ( 1) C 4 - H 9 / 87. RY*( 5) C 3 0.61 2.11 0.032 11. BD ( 1) C 4 - H 9 /127. RY*( 1) C 5 1.41 1.53 0.042 11. BD ( 1) C 4 - H 9 /131. RY*( 5) C 5 0.55 2.28 0.032 11. BD ( 1) C 4 - H 9 /235. BD*( 1) C 2 - C 3 3.59 1.09 0.056 11. BD ( 1) C 4 - H 9 /237. BD*( 1) C 3 - C 4 0.76 1.09 0.026 11. BD ( 1) C 4 - H 9 /239. BD*( 1) C 3 - H 10 0.50 0.95 0.020 11. BD ( 1) C 4 - H 9 /240. BD*( 1) C 4 - C 5 1.17 1.08 0.032 11. BD ( 1) C 4 - H 9 /242. BD*( 1) C 5 - C 6 4.54 1.08 0.063 12. BD ( 1) C 5 - C 6 / 39. RY*( 1) C 1 1.44 1.97 0.048 12. BD ( 1) C 5 - C 6 / 40. RY*( 2) C 1 1.26 2.15 0.047 12. BD ( 1) C 5 - C 6 /105. RY*( 1) C 4 2.02 1.88 0.055 12. BD ( 1) C 5 - C 6 /106. RY*( 2) C 4 0.66 1.75 0.030 12. BD ( 1) C 5 - C 6 /233. BD*( 1) C 1 - C 6 3.13 1.29 0.057 12. BD ( 1) C 5 - C 6 /234. BD*( 1) C 1 - H 12 2.03 1.16 0.043 12. BD ( 1) C 5 - C 6 /240. BD*( 1) C 4 - C 5 3.27 1.29 0.058 12. BD ( 1) C 5 - C 6 /241. BD*( 1) C 4 - H 9 2.33 1.16 0.046 12. BD ( 1) C 5 - C 6 /245. BD*( 1) C 6 - H 7 1.46 1.16 0.037 13. BD ( 2) C 5 - C 6 /107. RY*( 3) C 4 2.15 0.85 0.042 13. BD ( 2) C 5 - C 6 /176. RY*( 1)Br 8 1.47 0.88 0.035 13. BD ( 2) C 5 - C 6 /232. BD*( 2) C 1 - C 2 18.56 0.30 0.066 13. BD ( 2) C 5 - C 6 /238. BD*( 2) C 3 - C 4 19.57 0.30 0.068 14. BD ( 1) C 5 -Br 8 /105. RY*( 1) C 4 0.84 1.79 0.035 14. BD ( 1) C 5 -Br 8 /149. RY*( 1) C 6 0.84 1.79 0.035 14. BD ( 1) C 5 -Br 8 /233. BD*( 1) C 1 - C 6 2.78 1.20 0.052 14. BD ( 1) C 5 -Br 8 /237. BD*( 1) C 3 - C 4 2.78 1.20 0.052 15. BD ( 1) C 6 - H 7 / 39. RY*( 1) C 1 1.33 1.77 0.043 15. BD ( 1) C 6 - H 7 / 40. RY*( 2) C 1 0.51 1.94 0.028 15. BD ( 1) C 6 - H 7 / 43. RY*( 5) C 1 0.61 2.11 0.032 15. BD ( 1) C 6 - H 7 /127. RY*( 1) C 5 1.41 1.53 0.042 15. BD ( 1) C 6 - H 7 /131. RY*( 5) C 5 0.55 2.28 0.032 15. BD ( 1) C 6 - H 7 /231. BD*( 1) C 1 - C 2 3.59 1.09 0.056 15. BD ( 1) C 6 - H 7 /233. BD*( 1) C 1 - C 6 0.76 1.09 0.026 15. BD ( 1) C 6 - H 7 /234. BD*( 1) C 1 - H 12 0.50 0.95 0.020 15. BD ( 1) C 6 - H 7 /240. BD*( 1) C 4 - C 5 4.54 1.08 0.063 15. BD ( 1) C 6 - H 7 /242. BD*( 1) C 5 - C 6 1.17 1.08 0.032 16. CR ( 1) C 1 / 62. RY*( 2) C 2 1.48 11.46 0.116 16. CR ( 1) C 1 /149. RY*( 1) C 6 0.51 11.19 0.068 16. CR ( 1) C 1 /150. RY*( 2) C 6 1.08 11.06 0.097 16. CR ( 1) C 1 /152. RY*( 4) C 6 0.51 11.31 0.068 16. CR ( 1) C 1 /235. BD*( 1) C 2 - C 3 0.70 10.61 0.077 16. CR ( 1) C 1 /242. BD*( 1) C 5 - C 6 0.75 10.60 0.080 17. CR ( 1) C 2 / 40. RY*( 2) C 1 1.44 11.45 0.115 17. CR ( 1) C 2 / 84. RY*( 2) C 3 1.44 11.45 0.115 17. CR ( 1) C 2 /233. BD*( 1) C 1 - C 6 0.71 10.60 0.078 17. CR ( 1) C 2 /237. BD*( 1) C 3 - C 4 0.71 10.60 0.078 18. CR ( 1) C 3 / 62. RY*( 2) C 2 1.48 11.46 0.116 18. CR ( 1) C 3 /105. RY*( 1) C 4 0.51 11.19 0.068 18. CR ( 1) C 3 /106. RY*( 2) C 4 1.08 11.06 0.097 18. CR ( 1) C 3 /108. RY*( 4) C 4 0.51 11.31 0.068 18. CR ( 1) C 3 /231. BD*( 1) C 1 - C 2 0.70 10.61 0.077 18. CR ( 1) C 3 /240. BD*( 1) C 4 - C 5 0.75 10.60 0.080 19. CR ( 1) C 4 / 84. RY*( 2) C 3 1.47 11.45 0.116 19. CR ( 1) C 4 /127. RY*( 1) C 5 0.52 11.04 0.068 19. CR ( 1) C 4 /128. RY*( 2) C 5 2.49 10.73 0.146 19. CR ( 1) C 4 /235. BD*( 1) C 2 - C 3 0.73 10.60 0.079 19. CR ( 1) C 4 /242. BD*( 1) C 5 - C 6 1.00 10.59 0.092 19. CR ( 1) C 4 /244. BD*( 1) C 5 -Br 8 1.05 10.12 0.093 20. CR ( 1) C 5 /106. RY*( 2) C 4 1.93 11.12 0.131 20. CR ( 1) C 5 /150. RY*( 2) C 6 1.93 11.12 0.131 20. CR ( 1) C 5 /233. BD*( 1) C 1 - C 6 0.65 10.66 0.075 20. CR ( 1) C 5 /237. BD*( 1) C 3 - C 4 0.65 10.66 0.075 20. CR ( 1) C 5 /240. BD*( 1) C 4 - C 5 0.61 10.66 0.072 20. CR ( 1) C 5 /242. BD*( 1) C 5 - C 6 0.61 10.66 0.072 20. CR ( 1) C 5 /244. BD*( 1) C 5 -Br 8 2.59 10.18 0.146 21. CR ( 1) C 6 / 40. RY*( 2) C 1 1.47 11.45 0.116 21. CR ( 1) C 6 /127. RY*( 1) C 5 0.52 11.04 0.068 21. CR ( 1) C 6 /128. RY*( 2) C 5 2.49 10.73 0.146 21. CR ( 1) C 6 /231. BD*( 1) C 1 - C 2 0.73 10.60 0.079 21. CR ( 1) C 6 /240. BD*( 1) C 4 - C 5 1.00 10.59 0.092 21. CR ( 1) C 6 /244. BD*( 1) C 5 -Br 8 1.05 10.12 0.093 24. CR ( 3)Br 8 /127. RY*( 1) C 5 1.69 12.55 0.130 24. CR ( 3)Br 8 /240. BD*( 1) C 4 - C 5 0.82 12.10 0.090 24. CR ( 3)Br 8 /242. BD*( 1) C 5 - C 6 0.82 12.10 0.090 36. LP ( 1)Br 8 /127. RY*( 1) C 5 2.35 1.99 0.061 36. LP ( 1)Br 8 /240. BD*( 1) C 4 - C 5 1.57 1.55 0.044 36. LP ( 1)Br 8 /242. BD*( 1) C 5 - C 6 1.57 1.55 0.044 37. LP ( 2)Br 8 /128. RY*( 2) C 5 0.77 0.99 0.025 37. LP ( 2)Br 8 /240. BD*( 1) C 4 - C 5 3.26 0.85 0.047 37. LP ( 2)Br 8 /242. BD*( 1) C 5 - C 6 3.26 0.85 0.047 38. LP ( 3)Br 8 /129. RY*( 3) C 5 0.62 1.07 0.023 38. LP ( 3)Br 8 /243. BD*( 2) C 5 - C 6 9.60 0.30 0.053 232. BD*( 2) C 1 - C 2 / 41. RY*( 3) C 1 2.18 0.57 0.077 232. BD*( 2) C 1 - C 2 / 53. RY*( 15) C 1 0.82 0.40 0.040 232. BD*( 2) C 1 - C 2 / 63. RY*( 3) C 2 2.64 0.42 0.073 232. BD*( 2) C 1 - C 2 / 79. RY*( 19) C 2 0.58 0.35 0.031 238. BD*( 2) C 3 - C 4 / 85. RY*( 3) C 3 1.64 0.46 0.061 238. BD*( 2) C 3 - C 4 /107. RY*( 3) C 4 1.26 0.56 0.058 243. BD*( 2) C 5 - C 6 /107. RY*( 3) C 4 0.84 0.57 0.044 243. BD*( 2) C 5 - C 6 /129. RY*( 3) C 5 1.20 0.77 0.061 243. BD*( 2) C 5 - C 6 /151. RY*( 3) C 6 3.35 0.67 0.096 243. BD*( 2) C 5 - C 6 /166. RY*( 18) C 6 0.57 0.46 0.033 243. BD*( 2) C 5 - C 6 /232. BD*( 2) C 1 - C 2 241.44 0.01 0.084 243. BD*( 2) C 5 - C 6 /238. BD*( 2) C 3 - C 4 250.58 0.01 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5Br) 1. BD ( 1) C 1 - C 2 1.97920 -0.71124 235(g),233(g),239(v),245(v) 150(v),83(v),84(v),234(g) 236(g),149(v) 2. BD ( 2) C 1 - C 2 1.65965 -0.26338 243(v),238(v),85(v) 3. BD ( 1) C 1 - C 6 1.96932 -0.71027 244(v),242(g),231(g),236(v) 62(v),61(v),128(v),245(g) 234(g),127(v) 4. BD ( 1) C 1 - H 12 1.97842 -0.52784 235(v),242(v),61(v),149(v) 231(g),233(g) 5. BD ( 1) C 2 - C 3 1.97920 -0.71124 231(g),237(g),234(v),241(v) 106(v),39(v),40(v),239(g) 236(g),105(v) 6. BD ( 1) C 2 - H 11 1.97926 -0.52709 233(v),237(v),39(v),83(v) 231(g),235(g) 7. BD ( 1) C 3 - C 4 1.96932 -0.71027 244(v),240(g),235(g),236(v) 62(v),61(v),128(v),241(g) 239(g),127(v) 8. BD ( 2) C 3 - C 4 1.66211 -0.26477 243(v),232(v),63(v),129(v) 9. BD ( 1) C 3 - H 10 1.97842 -0.52784 231(v),240(v),61(v),105(v) 235(g),237(g) 10. BD ( 1) C 4 - C 5 1.97965 -0.73867 242(g),237(g),245(v),239(v) 149(v),241(g),83(v),84(v) 150(v) 11. BD ( 1) C 4 - H 9 1.97762 -0.53025 242(v),235(v),127(v),83(v) 240(g),237(g),87(v),131(v) 84(v) 12. BD ( 1) C 5 - C 6 1.97965 -0.73867 240(g),233(g),241(v),234(v) 105(v),245(g),39(v),40(v) 106(v) 13. BD ( 2) C 5 - C 6 1.68160 -0.27867 238(v),232(v),107(v),176(v) 14. BD ( 1) C 5 -Br 8 1.98408 -0.64854 233(v),237(v),105(v),149(v) 15. BD ( 1) C 6 - H 7 1.97762 -0.53025 240(v),231(v),127(v),39(v) 242(g),233(g),43(v),131(v) 40(v) 16. CR ( 1) C 1 1.99915 -10.04520 62(v),150(v),242(v),235(v) 149(v),152(v) 17. CR ( 1) C 2 1.99915 -10.04168 40(v),84(v),233(v),237(v) 18. CR ( 1) C 3 1.99915 -10.04520 62(v),106(v),240(v),231(v) 105(v),108(v) 19. CR ( 1) C 4 1.99894 -10.04084 128(v),84(v),244(v),242(v) 235(v),127(v) 20. CR ( 1) C 5 1.99858 -10.10601 244(g),106(v),150(v),233(v) 237(v),240(g),242(g) 21. CR ( 1) C 6 1.99894 -10.04084 128(v),40(v),244(v),240(v) 231(v),127(v) 22. CR ( 1)Br 8 2.00000 -481.31403 23. CR ( 2)Br 8 2.00000 -60.72427 24. CR ( 3)Br 8 1.99977 -11.55151 127(v),240(v),242(v) 25. CR ( 4)Br 8 2.00000 -56.04491 26. CR ( 5)Br 8 1.99999 -6.74874 27. CR ( 6)Br 8 2.00000 -56.04482 28. CR ( 7)Br 8 1.99999 -6.74850 29. CR ( 8)Br 8 2.00000 -56.04864 30. CR ( 9)Br 8 1.99985 -6.75777 31. CR ( 10)Br 8 1.99999 -2.62020 32. CR ( 11)Br 8 1.99994 -2.63020 33. CR ( 12)Br 8 1.99992 -2.62999 34. CR ( 13)Br 8 1.99998 -2.62020 35. CR ( 14)Br 8 1.99967 -2.63321 36. LP ( 1)Br 8 1.99346 -0.99200 127(v),240(v),242(v) 37. LP ( 2)Br 8 1.97651 -0.29933 240(v),242(v),128(v) 38. LP ( 3)Br 8 1.93864 -0.29819 243(v),129(v) 39. RY*( 1) C 1 0.00658 1.23488 40. RY*( 2) C 1 0.00223 1.41164 41. RY*( 3) C 1 0.00078 0.58696 42. RY*( 4) C 1 0.00074 1.60822 43. RY*( 5) C 1 0.00066 1.58143 44. RY*( 6) C 1 0.00039 2.66441 45. RY*( 7) C 1 0.00022 1.64853 46. RY*( 8) C 1 0.00012 1.62064 47. RY*( 9) C 1 0.00007 2.69098 48. RY*( 10) C 1 0.00004 3.26893 49. RY*( 11) C 1 0.00005 2.08796 50. RY*( 12) C 1 0.00001 2.30121 51. RY*( 13) C 1 0.00001 3.39189 52. RY*( 14) C 1 0.00000 2.65479 53. RY*( 15) C 1 0.00000 0.41459 54. RY*( 16) C 1 0.00000 2.11168 55. RY*( 17) C 1 0.00001 1.03972 56. RY*( 18) C 1 0.00000 2.80404 57. RY*( 19) C 1 0.00000 19.28726 58. RY*( 20) C 1 0.00000 3.40240 59. RY*( 21) C 1 0.00000 1.56354 60. RY*( 22) C 1 0.00000 2.17769 61. RY*( 1) C 2 0.00614 1.27735 62. RY*( 2) C 2 0.00226 1.41539 63. RY*( 3) C 2 0.00093 0.43959 64. RY*( 4) C 2 0.00072 1.32395 65. RY*( 5) C 2 0.00070 1.97757 66. RY*( 6) C 2 0.00035 3.07890 67. RY*( 7) C 2 0.00024 1.86676 68. RY*( 8) C 2 0.00013 1.34759 69. RY*( 9) C 2 0.00008 2.28231 70. RY*( 10) C 2 0.00006 1.65978 71. RY*( 11) C 2 0.00002 3.09793 72. RY*( 12) C 2 0.00000 3.07533 73. RY*( 13) C 2 0.00000 20.33229 74. RY*( 14) C 2 0.00001 1.06019 75. RY*( 15) C 2 0.00000 1.26659 76. RY*( 16) C 2 0.00000 2.97047 77. RY*( 17) C 2 0.00000 2.77341 78. RY*( 18) C 2 0.00000 2.01593 79. RY*( 19) C 2 0.00000 0.36563 80. RY*( 20) C 2 0.00001 3.39934 81. RY*( 21) C 2 0.00000 1.37976 82. RY*( 22) C 2 0.00000 3.26703 83. RY*( 1) C 3 0.00658 1.23488 84. RY*( 2) C 3 0.00223 1.41164 85. RY*( 3) C 3 0.00074 0.48053 86. RY*( 4) C 3 0.00074 1.60822 87. RY*( 5) C 3 0.00066 1.58143 88. RY*( 6) C 3 0.00040 2.77210 89. RY*( 7) C 3 0.00022 1.64853 90. RY*( 8) C 3 0.00012 1.62064 91. RY*( 9) C 3 0.00007 2.69098 92. RY*( 10) C 3 0.00004 3.26893 93. RY*( 11) C 3 0.00005 2.08796 94. RY*( 12) C 3 0.00001 2.30121 95. RY*( 13) C 3 0.00001 3.39189 96. RY*( 14) C 3 0.00000 2.62104 97. RY*( 15) C 3 0.00000 0.41475 98. RY*( 16) C 3 0.00000 2.11912 99. RY*( 17) C 3 0.00001 1.06266 100. RY*( 18) C 3 0.00000 2.80620 101. RY*( 19) C 3 0.00000 19.28726 102. RY*( 20) C 3 0.00000 3.40240 103. RY*( 21) C 3 0.00000 1.56354 104. RY*( 22) C 3 0.00000 2.17769 105. RY*( 1) C 4 0.00657 1.14133 106. RY*( 2) C 4 0.00287 1.01573 107. RY*( 3) C 4 0.00105 0.57486 108. RY*( 4) C 4 0.00094 1.26329 109. RY*( 5) C 4 0.00065 1.70050 110. RY*( 6) C 4 0.00038 2.42297 111. RY*( 7) C 4 0.00031 1.95183 112. RY*( 8) C 4 0.00016 1.31248 113. RY*( 9) C 4 0.00011 2.31049 114. RY*( 10) C 4 0.00007 1.88796 115. RY*( 11) C 4 0.00006 2.52341 116. RY*( 12) C 4 0.00003 1.13161 117. RY*( 13) C 4 0.00000 3.01698 118. RY*( 14) C 4 0.00000 2.58477 119. RY*( 15) C 4 0.00000 2.81983 120. RY*( 16) C 4 0.00000 2.08571 121. RY*( 17) C 4 0.00000 20.60428 122. RY*( 18) C 4 0.00000 2.90268 123. RY*( 19) C 4 0.00000 0.45272 124. RY*( 20) C 4 0.00000 3.26741 125. RY*( 21) C 4 0.00001 1.12076 126. RY*( 22) C 4 0.00000 3.52708 127. RY*( 1) C 5 0.00724 0.99583 128. RY*( 2) C 5 0.00612 0.68996 129. RY*( 3) C 5 0.00257 0.77137 130. RY*( 4) C 5 0.00077 1.05887 131. RY*( 5) C 5 0.00069 1.75311 132. RY*( 6) C 5 0.00050 2.61458 133. RY*( 7) C 5 0.00042 2.17270 134. RY*( 8) C 5 0.00036 2.22135 135. RY*( 9) C 5 0.00015 1.47893 136. RY*( 10) C 5 0.00011 3.46183 137. RY*( 11) C 5 0.00010 0.84135 138. RY*( 12) C 5 0.00004 3.16492 139. RY*( 13) C 5 0.00005 0.90474 140. RY*( 14) C 5 0.00004 3.72920 141. RY*( 15) C 5 0.00000 0.80455 142. RY*( 16) C 5 0.00000 2.72260 143. RY*( 17) C 5 0.00001 2.58209 144. RY*( 18) C 5 0.00001 2.26503 145. RY*( 19) C 5 0.00000 20.43159 146. RY*( 20) C 5 0.00001 2.98976 147. RY*( 21) C 5 0.00000 1.82644 148. RY*( 22) C 5 0.00000 2.74176 149. RY*( 1) C 6 0.00657 1.14133 150. RY*( 2) C 6 0.00287 1.01573 151. RY*( 3) C 6 0.00119 0.67119 152. RY*( 4) C 6 0.00094 1.26329 153. RY*( 5) C 6 0.00065 1.70050 154. RY*( 6) C 6 0.00036 2.22587 155. RY*( 7) C 6 0.00031 1.95183 156. RY*( 8) C 6 0.00015 1.41163 157. RY*( 9) C 6 0.00011 2.31049 158. RY*( 10) C 6 0.00007 1.88796 159. RY*( 11) C 6 0.00006 2.52341 160. RY*( 12) C 6 0.00002 2.60215 161. RY*( 13) C 6 0.00002 2.14163 162. RY*( 14) C 6 0.00000 2.58728 163. RY*( 15) C 6 0.00000 2.81984 164. RY*( 16) C 6 0.00000 2.07537 165. RY*( 17) C 6 0.00000 20.06808 166. RY*( 18) C 6 0.00000 0.46078 167. RY*( 19) C 6 0.00000 3.05902 168. RY*( 20) C 6 0.00000 3.29052 169. RY*( 21) C 6 0.00001 1.06324 170. RY*( 22) C 6 0.00000 3.34616 171. RY*( 1) H 7 0.00082 1.11529 172. RY*( 2) H 7 0.00022 1.90143 173. RY*( 3) H 7 0.00019 2.16189 174. RY*( 4) H 7 0.00007 2.53433 175. RY*( 5) H 7 0.00003 2.60666 176. RY*( 1)Br 8 0.00311 0.59804 177. RY*( 2)Br 8 0.00133 0.63813 178. RY*( 3)Br 8 0.00073 0.55577 179. RY*( 4)Br 8 0.00023 0.70591 180. RY*( 5)Br 8 0.00012 0.40879 181. RY*( 6)Br 8 0.00012 0.54491 182. RY*( 7)Br 8 0.00005 1.05941 183. RY*( 8)Br 8 0.00002 1.56963 184. RY*( 9)Br 8 0.00001 2.71924 185. RY*( 10)Br 8 0.00000 285.07875 186. RY*( 11)Br 8 0.00000 14.86122 187. RY*( 12)Br 8 0.00000 104.73653 188. RY*( 13)Br 8 0.00000 2.07851 189. RY*( 14)Br 8 0.00000 12.03734 190. RY*( 15)Br 8 0.00000 285.07706 191. RY*( 16)Br 8 0.00000 954.92517 192. RY*( 17)Br 8 0.00000 0.50112 193. RY*( 18)Br 8 0.00000 12.05459 194. RY*( 19)Br 8 0.00000 11.86119 195. RY*( 20)Br 8 0.00000 285.07013 196. RY*( 21)Br 8 0.00001 0.60378 197. RY*( 22)Br 8 0.00000 1.81232 198. RY*( 23)Br 8 0.00000 6.16225 199. RY*( 24)Br 8 0.00001 0.44224 200. RY*( 25)Br 8 0.00000 1.73250 201. RY*( 26)Br 8 0.00000 6.22834 202. RY*( 27)Br 8 0.00001 0.79469 203. RY*( 28)Br 8 0.00001 1.74245 204. RY*( 29)Br 8 0.00000 6.33430 205. RY*( 30)Br 8 0.00000 0.80852 206. RY*( 31)Br 8 0.00000 1.69350 207. RY*( 32)Br 8 0.00000 6.19854 208. RY*( 33)Br 8 0.00000 1.84352 209. RY*( 34)Br 8 0.00000 2.09912 210. RY*( 35)Br 8 0.00000 5.95950 211. RY*( 1) H 9 0.00082 1.11529 212. RY*( 2) H 9 0.00022 1.90143 213. RY*( 3) H 9 0.00019 2.16189 214. RY*( 4) H 9 0.00007 2.53433 215. RY*( 5) H 9 0.00003 2.60666 216. RY*( 1) H 10 0.00056 1.05621 217. RY*( 2) H 10 0.00020 1.90230 218. RY*( 3) H 10 0.00017 2.15230 219. RY*( 4) H 10 0.00006 2.53174 220. RY*( 5) H 10 0.00004 2.66072 221. RY*( 1) H 11 0.00047 1.15557 222. RY*( 2) H 11 0.00021 1.90818 223. RY*( 3) H 11 0.00017 2.14642 224. RY*( 4) H 11 0.00005 2.54004 225. RY*( 5) H 11 0.00003 2.60398 226. RY*( 1) H 12 0.00056 1.05621 227. RY*( 2) H 12 0.00020 1.90230 228. RY*( 3) H 12 0.00017 2.15230 229. RY*( 4) H 12 0.00006 2.53174 230. RY*( 5) H 12 0.00004 2.66072 231. BD*( 1) C 1 - C 2 0.01585 0.56016 232. BD*( 2) C 1 - C 2 0.33139 0.01824 238(v),243(v),63(g),41(g) 53(g),79(g) 233. BD*( 1) C 1 - C 6 0.01793 0.55557 234. BD*( 1) C 1 - H 12 0.01346 0.42292 235. BD*( 1) C 2 - C 3 0.01585 0.56016 236. BD*( 1) C 2 - H 11 0.01377 0.42556 237. BD*( 1) C 3 - C 4 0.01793 0.55557 238. BD*( 2) C 3 - C 4 0.32618 0.01667 232(v),243(v),85(g),107(g) 239. BD*( 1) C 3 - H 10 0.01346 0.42292 240. BD*( 1) C 4 - C 5 0.02633 0.55339 241. BD*( 1) C 4 - H 9 0.01453 0.41983 242. BD*( 1) C 5 - C 6 0.02633 0.55339 243. BD*( 2) C 5 - C 6 0.38610 0.00503 238(v),232(v),151(g),129(g) 107(v),166(g) 244. BD*( 1) C 5 -Br 8 0.03701 0.07856 245. BD*( 1) C 6 - H 7 0.01453 0.41983 ------------------------------- Total Lewis 74.63673 ( 98.2062%) Valence non-Lewis 1.27067 ( 1.6719%) Rydberg non-Lewis 0.09260 ( 0.1218%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H5Br1\ESSELMAN\14-May-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H5Br br omobenzene\\0,1\C\C,1,1.391062202\C,2,1.391062202,1,119.7194902\C,3,1. 391753855,2,120.4539158,1,0.,0\C,4,1.387981712,3,118.9701567,2,0.,0\C, 1,1.391753855,2,120.4539158,3,0.,0\H,6,1.081693007,1,120.6469176,2,180 .,0\Br,5,1.919614,6,119.2838176,1,180.,0\H,4,1.081693007,5,120.3829257 ,6,180.,0\H,3,1.083481712,4,119.3031276,5,180.,0\H,2,1.083046,1,120.14 02549,6,180.,0\H,1,1.083481712,2,120.2429566,3,180.,0\\Version=ES64L-G 16RevC.01\State=1-A1\HF=-2805.856493\RMSD=4.257e-09\Dipole=-0.6364288, 0.,0.3695225\Quadrupole=1.9583701,-4.2434703,2.2851003,0.,0.2861833,0. \PG=C02V [C2(H1C1C1Br1),SGV(C4H4)]\\@ The archive entry for this job was punched. IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 2 minutes 36.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed May 14 08:02:45 2025.