Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273856/Gau-631000.inp" -scrdir="/scratch/webmo-1704971/273856/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 631001. 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 11-Sep-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; --------------------------------- C6H10Br(+1) cyclohexene bromonium --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 Br 2 B13 1 A12 6 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.499 B2 1.45623 B3 1.4882 B4 1.53044 B5 1.5417 B6 1.09378 B7 1.08982 B8 1.09366 B9 1.09021 B10 1.10325 B11 1.09205 B12 1.08511 B13 2.14426 B14 1.08448 B15 1.09338 B16 1.09607 A1 121.96196 A2 120.92594 A3 113.84401 A4 114.25534 A5 108.8927 A6 108.80433 A7 110.826 A8 109.994 A9 103.40708 A10 110.26312 A11 117.36741 A12 115.78821 A13 117.97252 A14 109.24619 A15 105.58917 D1 -1.30363 D2 -19.77706 D3 -7.34936 D4 -84.42367 D5 160.08347 D6 64.3315 D7 -178.34608 D8 99.82014 D9 -148.33656 D10 157.5455 D11 -88.58181 D12 152.00827 D13 118.7165 D14 -129.52552 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 1.499002 3 6 0 1.235466 0.000000 2.269867 4 6 0 2.559966 -0.029044 1.591924 5 6 0 2.504477 -0.530041 0.146874 6 6 0 1.394058 0.179804 -0.633337 7 1 0 1.623524 1.247892 -0.687146 8 1 0 1.361476 -0.178742 -1.661971 9 1 0 2.356831 -1.613615 0.134428 10 1 0 3.469010 -0.346179 -0.326862 11 1 0 2.883799 1.025287 1.617885 12 1 0 3.287546 -0.563863 2.206069 13 1 0 1.187220 0.368069 3.289500 14 35 0 0.294290 -1.908147 2.431852 15 1 0 -0.896292 0.337651 2.007675 16 1 0 -0.495984 -0.905315 -0.360410 17 1 0 -0.671899 0.814339 -0.294554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499002 0.000000 3 C 2.584312 1.456231 0.000000 4 C 3.014712 2.561816 1.488203 0.000000 5 C 2.564160 2.895099 2.529511 1.530439 0.000000 6 C 1.541701 2.553937 2.913086 2.520861 1.531548 7 H 2.159915 2.995381 3.232916 2.775185 2.152374 8 H 2.155856 3.446348 3.937915 3.470824 2.168360 9 H 2.859454 3.165512 2.901949 2.162503 1.093657 10 H 3.501530 3.935435 3.442609 2.146782 1.090210 11 H 3.461945 3.062947 2.047754 1.103248 2.174121 12 H 3.999080 3.409669 2.129094 1.092053 2.203321 13 H 3.516500 2.179644 1.085106 2.218985 3.523899 14 Br 3.105083 2.144258 2.133794 3.061012 3.464856 15 H 2.224434 1.084480 2.174200 3.500433 3.972493 16 H 1.093385 2.126736 3.276564 3.730722 3.066094 17 H 1.096065 2.081211 3.298097 3.836019 3.477295 6 7 8 9 10 6 C 0.000000 7 H 1.093784 0.000000 8 H 1.089819 1.747638 0.000000 9 H 2.175487 3.066096 2.505323 0.000000 10 H 2.162409 2.465094 2.500451 1.748178 0.000000 11 H 2.828810 2.636478 3.811117 3.072807 2.450598 12 H 3.492930 3.797647 4.338179 2.501980 2.548736 13 H 3.932794 4.096116 4.984620 3.905065 4.335296 14 Br 3.868386 4.632019 4.570462 3.101448 4.486546 15 H 3.499366 3.800010 4.339410 4.230757 4.997355 16 H 2.196413 3.038975 2.381623 2.980790 4.004365 17 H 2.187598 2.368768 2.643985 3.905406 4.300579 11 12 13 14 15 11 H 0.000000 12 H 1.741945 0.000000 13 H 2.470751 2.540411 0.000000 14 Br 3.996641 3.289020 2.591147 0.000000 15 H 3.861848 4.284459 2.446431 2.577018 0.000000 16 H 4.366212 4.584594 4.216222 3.070332 2.704263 17 H 4.042884 4.881574 4.062133 3.972247 2.361746 16 17 16 H 0.000000 17 H 1.729882 0.000000 Stoichiometry C6H10Br(1+) Framework group C1[X(C6H10Br)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183233 1.509539 0.092497 2 6 0 0.098782 0.836750 0.878835 3 6 0 0.052731 -0.608896 1.047939 4 6 0 1.075645 -1.485836 0.415980 5 6 0 1.821343 -0.827686 -0.747213 6 6 0 2.318046 0.567263 -0.356008 7 1 0 3.041995 0.472051 0.458360 8 1 0 2.850663 1.029447 -1.186918 9 1 0 1.170656 -0.776794 -1.624768 10 1 0 2.665061 -1.458962 -1.026833 11 1 0 1.773364 -1.701939 1.242808 12 1 0 0.637222 -2.451585 0.155801 13 1 0 -0.501586 -0.994340 1.897421 14 35 0 -1.508245 0.004484 -0.271226 15 1 0 -0.453876 1.433049 1.596535 16 1 0 0.738494 2.040821 -0.753338 17 1 0 1.567909 2.304500 0.741666 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2192488 1.2758504 1.1282142 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4397000000D+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 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 275 symmetry adapted basis functions of A symmetry. 275 basis functions, 432 primitive gaussians, 291 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 524.7884680403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 275 RedAO= T EigKep= 1.40D-05 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 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. 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) = -2808.57343817 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.04398 -62.69751 -56.51774 -56.51403 -56.51256 Alpha occ. eigenvalues -- -10.45845 -10.45669 -10.36317 -10.36244 -10.33300 Alpha occ. eigenvalues -- -10.33276 -8.91533 -6.74731 -6.73538 -6.73078 Alpha occ. eigenvalues -- -2.85749 -2.85515 -2.85144 -2.84198 -2.84170 Alpha occ. eigenvalues -- -1.09141 -0.98490 -0.95322 -0.92020 -0.82317 Alpha occ. eigenvalues -- -0.80587 -0.72129 -0.71331 -0.65456 -0.63042 Alpha occ. eigenvalues -- -0.62312 -0.59912 -0.59103 -0.58258 -0.53438 Alpha occ. eigenvalues -- -0.52705 -0.50708 -0.50260 -0.50046 -0.48805 Alpha virt. eigenvalues -- -0.27905 -0.24169 -0.15001 -0.11650 -0.11320 Alpha virt. eigenvalues -- -0.11023 -0.09603 -0.09574 -0.08169 -0.07384 Alpha virt. eigenvalues -- -0.07056 -0.05222 -0.04885 -0.04741 -0.03934 Alpha virt. eigenvalues -- -0.03747 -0.03452 -0.02851 -0.01266 -0.01053 Alpha virt. eigenvalues -- -0.00242 0.00151 0.00461 0.01234 0.02160 Alpha virt. eigenvalues -- 0.02859 0.03377 0.03554 0.04401 0.04813 Alpha virt. eigenvalues -- 0.05831 0.06380 0.07472 0.08132 0.08451 Alpha virt. eigenvalues -- 0.09752 0.10782 0.10961 0.11032 0.11763 Alpha virt. eigenvalues -- 0.13397 0.14003 0.15387 0.15670 0.17051 Alpha virt. eigenvalues -- 0.17755 0.18124 0.19360 0.20066 0.21394 Alpha virt. eigenvalues -- 0.22653 0.23769 0.25888 0.27354 0.28453 Alpha virt. eigenvalues -- 0.29286 0.29946 0.32683 0.33932 0.34617 Alpha virt. eigenvalues -- 0.36494 0.37308 0.38257 0.39291 0.40028 Alpha virt. eigenvalues -- 0.42194 0.43213 0.43640 0.44879 0.45898 Alpha virt. eigenvalues -- 0.47601 0.48213 0.48594 0.49783 0.51261 Alpha virt. eigenvalues -- 0.51662 0.54539 0.54965 0.55703 0.57220 Alpha virt. eigenvalues -- 0.59087 0.59253 0.60065 0.63063 0.64022 Alpha virt. eigenvalues -- 0.66550 0.68241 0.69687 0.72370 0.74429 Alpha virt. eigenvalues -- 0.78148 0.79542 0.82932 0.86823 0.89943 Alpha virt. eigenvalues -- 0.91071 0.94294 0.96666 0.99876 1.00101 Alpha virt. eigenvalues -- 1.01674 1.03838 1.05030 1.06519 1.09137 Alpha virt. eigenvalues -- 1.10947 1.11613 1.12909 1.14437 1.17209 Alpha virt. eigenvalues -- 1.18989 1.22064 1.23517 1.25483 1.28065 Alpha virt. eigenvalues -- 1.29179 1.32592 1.32989 1.43533 1.52949 Alpha virt. eigenvalues -- 1.55408 1.59389 1.62895 1.64795 1.66852 Alpha virt. eigenvalues -- 1.67856 1.69740 1.71200 1.72861 1.74602 Alpha virt. eigenvalues -- 1.75600 1.78055 1.79113 1.80720 1.84234 Alpha virt. eigenvalues -- 1.88408 1.90681 1.91597 1.97580 1.98795 Alpha virt. eigenvalues -- 2.00176 2.04838 2.06826 2.08504 2.11347 Alpha virt. eigenvalues -- 2.13012 2.15590 2.17972 2.20544 2.21519 Alpha virt. eigenvalues -- 2.24268 2.30439 2.31323 2.33537 2.39543 Alpha virt. eigenvalues -- 2.42027 2.45955 2.55569 2.57445 2.59344 Alpha virt. eigenvalues -- 2.61712 2.62248 2.63866 2.64873 2.67475 Alpha virt. eigenvalues -- 2.68794 2.70846 2.75146 2.77924 2.80191 Alpha virt. eigenvalues -- 2.89990 2.93842 2.97745 3.08339 3.08817 Alpha virt. eigenvalues -- 3.11414 3.13305 3.15724 3.17039 3.19584 Alpha virt. eigenvalues -- 3.23125 3.26674 3.27425 3.30517 3.30752 Alpha virt. eigenvalues -- 3.33726 3.34235 3.36219 3.39725 3.40504 Alpha virt. eigenvalues -- 3.42837 3.44297 3.45705 3.46618 3.47496 Alpha virt. eigenvalues -- 3.49799 3.51232 3.55114 3.56079 3.59417 Alpha virt. eigenvalues -- 3.62631 3.67770 3.73004 3.78052 3.81907 Alpha virt. eigenvalues -- 4.03397 4.04399 4.09988 4.15260 4.18445 Alpha virt. eigenvalues -- 4.19349 4.32854 4.33745 4.35433 4.52992 Alpha virt. eigenvalues -- 6.01446 6.03633 6.10028 6.14829 6.17731 Alpha virt. eigenvalues -- 6.67387 7.39473 7.44097 7.60560 23.64540 Alpha virt. eigenvalues -- 23.66527 23.71938 23.77897 23.87120 23.90377 Alpha virt. eigenvalues -- 47.87029 289.58965 289.64363 289.828821020.70510 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.04398 -62.69751 -56.51774 -56.51403 -56.51256 1 1 C 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 2 2S 0.00000 0.00001 -0.00001 -0.00001 0.00000 3 2PX 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-0.00002 0.00001 -0.00006 0.00002 64 4S 0.00005 0.00075 0.00141 -0.00179 -0.00024 65 4PX -0.00002 -0.00032 -0.00032 -0.00001 -0.00031 66 4PY -0.00001 -0.00009 0.00031 -0.00041 0.00002 67 4PZ -0.00003 -0.00042 -0.00103 0.00061 0.00043 68 5S 0.00035 0.00500 0.00155 0.01707 -0.00166 69 5PX -0.00002 -0.00026 0.00058 0.00008 -0.00004 70 5PY 0.00006 0.00090 0.00071 0.00372 -0.00016 71 5PZ -0.00006 -0.00090 -0.00029 -0.00186 0.00070 72 6D 0 -0.00000 -0.00001 -0.00002 0.00000 0.00002 73 6D+1 0.00000 0.00003 0.00000 0.00000 -0.00001 74 6D-1 -0.00000 -0.00002 -0.00000 0.00001 0.00000 75 6D+2 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 76 6D-2 -0.00000 -0.00001 0.00000 0.00000 -0.00000 77 7D 0 0.00000 0.00007 0.00009 -0.00008 -0.00003 78 7D+1 -0.00000 -0.00003 0.00024 0.00005 -0.00001 79 7D-1 0.00000 0.00004 -0.00006 0.00005 -0.00009 80 7D+2 0.00001 0.00016 0.00025 -0.00003 0.00009 81 7D-2 -0.00000 -0.00000 -0.00009 0.00003 0.00007 82 4 C 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 83 2S 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0.00169 123 5PX -0.00004 -0.00061 -0.00005 -0.00021 0.00058 124 5PY 0.00001 0.00009 -0.00007 0.00012 0.00125 125 5PZ 0.00003 0.00036 0.00105 0.00035 0.00007 126 6D 0 -0.00000 -0.00000 -0.00001 0.00000 0.00001 127 6D+1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 128 6D-1 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 129 6D+2 0.00000 0.00000 0.00000 -0.00000 -0.00001 130 6D-2 -0.00000 -0.00000 -0.00001 0.00001 0.00001 131 7D 0 0.00001 0.00008 0.00011 -0.00003 -0.00007 132 7D+1 0.00001 0.00009 0.00015 -0.00005 -0.00009 133 7D-1 0.00000 0.00003 -0.00004 0.00005 0.00003 134 7D+2 -0.00000 -0.00002 0.00001 0.00002 0.00000 135 7D-2 0.00000 0.00004 0.00013 -0.00007 -0.00005 136 6 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 137 2S -0.00000 -0.00001 0.00000 0.00000 -0.00000 138 2PX 0.00000 0.00001 0.00001 -0.00000 -0.00001 139 2PY 0.00000 0.00000 0.00000 0.00000 -0.00000 140 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 141 3S 0.00001 0.00011 -0.00005 -0.00003 0.00004 142 3PX -0.00000 -0.00005 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1S 0.00002 0.00001 0.08232 259 2S 0.00006 0.00008 0.07990 0.15711 260 3S 0.00002 -0.00004 0.00513 0.01531 0.00857 261 4PX -0.00001 0.00000 0.00000 0.00000 0.00000 262 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 263 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 264 16 H 1S -0.00000 0.00002 0.00000 0.00000 -0.00001 265 2S -0.00000 0.00016 0.00000 0.00012 -0.00007 266 3S -0.00000 0.00003 0.00001 0.00015 0.00006 267 4PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 268 4PY 0.00000 0.00001 -0.00000 0.00000 0.00001 269 4PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00002 270 17 H 1S -0.00000 -0.00000 -0.00000 -0.00005 -0.00038 271 2S 0.00000 -0.00001 -0.00006 -0.00086 -0.00177 272 3S 0.00001 -0.00002 -0.00023 -0.00106 -0.00118 273 4PX 0.00000 -0.00000 -0.00000 -0.00002 -0.00006 274 4PY 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 275 4PZ -0.00000 -0.00000 0.00000 0.00001 0.00001 261 262 263 264 265 261 4PX 0.00074 262 4PY -0.00000 0.00078 263 4PZ -0.00000 -0.00000 0.00097 264 16 H 1S -0.00000 -0.00000 0.00000 0.08162 265 2S -0.00000 -0.00000 0.00000 0.08207 0.16651 266 3S 0.00000 -0.00000 -0.00003 0.00821 0.02595 267 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 268 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 269 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 270 17 H 1S -0.00000 0.00000 -0.00000 -0.00001 -0.00056 271 2S -0.00002 0.00000 -0.00002 -0.00058 -0.00460 272 3S -0.00004 -0.00001 -0.00002 -0.00200 -0.00758 273 4PX -0.00000 0.00000 0.00000 0.00002 0.00012 274 4PY -0.00000 0.00000 -0.00000 -0.00001 -0.00009 275 4PZ 0.00000 0.00000 0.00000 0.00006 0.00046 266 267 268 269 270 266 3S 0.01320 267 4PX 0.00000 0.00045 268 4PY 0.00000 -0.00000 0.00069 269 4PZ 0.00000 0.00000 0.00000 0.00102 270 17 H 1S -0.00157 0.00001 0.00001 0.00004 0.08158 271 2S -0.00622 0.00009 0.00011 0.00029 0.08162 272 3S -0.00342 -0.00003 0.00005 -0.00010 0.01031 273 4PX -0.00002 -0.00000 0.00000 0.00002 0.00000 274 4PY -0.00005 0.00000 -0.00001 0.00000 0.00000 275 4PZ 0.00000 0.00002 -0.00000 0.00004 0.00000 271 272 273 274 275 271 2S 0.16504 272 3S 0.03281 0.01728 273 4PX 0.00000 0.00000 0.00041 274 4PY 0.00000 0.00000 0.00000 0.00110 275 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00062 Gross orbital populations: 1 1 1 C 1S 1.10318 2 2S 0.88536 3 2PX 0.20913 4 2PY 0.22124 5 2PZ 0.22383 6 3S 0.75164 7 3PX 0.49188 8 3PY 0.50980 9 3PZ 0.50658 10 4S 0.39408 11 4PX 0.20699 12 4PY 0.27547 13 4PZ 0.27501 14 5S 0.19945 15 5PX -0.02257 16 5PY -0.00754 17 5PZ 0.00850 18 6D 0 0.00097 19 6D+1 0.00373 20 6D-1 0.00368 21 6D+2 0.00180 22 6D-2 0.00385 23 7D 0 0.00982 24 7D+1 0.02475 25 7D-1 0.01264 26 7D+2 0.02210 27 7D-2 0.01434 28 2 C 1S 1.10371 29 2S 0.88488 30 2PX 0.17906 31 2PY 0.23868 32 2PZ 0.18743 33 3S 0.80016 34 3PX 0.42572 35 3PY 0.52841 36 3PZ 0.43637 37 4S 0.46101 38 4PX 0.23710 39 4PY 0.17810 40 4PZ 0.28939 41 5S -0.11335 42 5PX -0.00005 43 5PY -0.01129 44 5PZ -0.00589 45 6D 0 0.00159 46 6D+1 0.00253 47 6D-1 0.00322 48 6D+2 0.00401 49 6D-2 0.00326 50 7D 0 0.01863 51 7D+1 0.02641 52 7D-1 0.02559 53 7D+2 0.03010 54 7D-2 0.03203 55 3 C 1S 1.10371 56 2S 0.88484 57 2PX 0.17670 58 2PY 0.23943 59 2PZ 0.19086 60 3S 0.80018 61 3PX 0.41996 62 3PY 0.53245 63 3PZ 0.44142 64 4S 0.45550 65 4PX 0.24066 66 4PY 0.17662 67 4PZ 0.28910 68 5S -0.00181 69 5PX -0.01705 70 5PY -0.02576 71 5PZ 0.01890 72 6D 0 0.00215 73 6D+1 0.00286 74 6D-1 0.00265 75 6D+2 0.00419 76 6D-2 0.00306 77 7D 0 0.01762 78 7D+1 0.03226 79 7D-1 0.02497 80 7D+2 0.03654 81 7D-2 0.02556 82 4 C 1S 1.10318 83 2S 0.88532 84 2PX 0.21268 85 2PY 0.22206 86 2PZ 0.22065 87 3S 0.75358 88 3PX 0.49223 89 3PY 0.50647 90 3PZ 0.51104 91 4S 0.38989 92 4PX 0.23007 93 4PY 0.26548 94 4PZ 0.26394 95 5S 0.12439 96 5PX -0.01205 97 5PY 0.00590 98 5PZ -0.01473 99 6D 0 0.00240 100 6D+1 0.00419 101 6D-1 0.00235 102 6D+2 0.00165 103 6D-2 0.00387 104 7D 0 0.02448 105 7D+1 0.02424 106 7D-1 0.01190 107 7D+2 0.01638 108 7D-2 0.01296 109 5 C 1S 1.10317 110 2S 0.88544 111 2PX 0.22427 112 2PY 0.21492 113 2PZ 0.21411 114 3S 0.74378 115 3PX 0.50064 116 3PY 0.50151 117 3PZ 0.49103 118 4S 0.42786 119 4PX 0.28656 120 4PY 0.23817 121 4PZ 0.25978 122 5S 0.09556 123 5PX 0.01536 124 5PY -0.02200 125 5PZ -0.03777 126 6D 0 0.00245 127 6D+1 0.00401 128 6D-1 0.00234 129 6D+2 0.00199 130 6D-2 0.00331 131 7D 0 0.01587 132 7D+1 0.01636 133 7D-1 0.01847 134 7D+2 0.01422 135 7D-2 0.02006 136 6 C 1S 1.10319 137 2S 0.88544 138 2PX 0.21242 139 2PY 0.21086 140 2PZ 0.22846 141 3S 0.74532 142 3PX 0.49178 143 3PY 0.49750 144 3PZ 0.50266 145 4S 0.42261 146 4PX 0.26678 147 4PY 0.21495 148 4PZ 0.29722 149 5S 0.06577 150 5PX -0.04918 151 5PY -0.02721 152 5PZ 0.01125 153 6D 0 0.00175 154 6D+1 0.00412 155 6D-1 0.00226 156 6D+2 0.00225 157 6D-2 0.00355 158 7D 0 0.00898 159 7D+1 0.01547 160 7D-1 0.01908 161 7D+2 0.01960 162 7D-2 0.02075 163 7 H 1S 0.28037 164 2S 0.49505 165 3S 0.05378 166 4PX 0.01032 167 4PY 0.00430 168 4PZ 0.01008 169 8 H 1S 0.27932 170 2S 0.49452 171 3S 0.04673 172 4PX 0.00825 173 4PY 0.00636 174 4PZ 0.01112 175 9 H 1S 0.27968 176 2S 0.49419 177 3S 0.05054 178 4PX 0.00811 179 4PY 0.00443 180 4PZ 0.01240 181 10 H 1S 0.27899 182 2S 0.49280 183 3S 0.04395 184 4PX 0.01135 185 4PY 0.00831 186 4PZ 0.00590 187 11 H 1S 0.26985 188 2S 0.47797 189 3S 0.03698 190 4PX 0.00881 191 4PY 0.00547 192 4PZ 0.01041 193 12 H 1S 0.27529 194 2S 0.48516 195 3S 0.02982 196 4PX 0.00598 197 4PY 0.01471 198 4PZ 0.00523 199 13 H 1S 0.27582 200 2S 0.48008 201 3S 0.00793 202 4PX 0.00801 203 4PY 0.00616 204 4PZ 0.01353 205 14 Br 1S 0.74786 206 2S 1.21091 207 3S 1.19009 208 4S 0.79249 209 5S 1.01556 210 6S 1.00776 211 7S 1.36063 212 8S 0.63963 213 9S -0.00893 214 9PX 0.00410 215 9PY 0.00632 216 9PZ -0.00181 217 10PX 0.15817 218 10PY 0.15839 219 10PZ 0.15833 220 11PX 1.83203 221 11PY 1.83194 222 11PZ 1.83197 223 12PX 1.59960 224 12PY 1.60823 225 12PZ 1.60567 226 13PX 0.36741 227 13PY 0.35886 228 13PZ 0.36152 229 14PX 0.27141 230 14PY 0.31275 231 14PZ 0.30034 232 15PX 0.84950 233 15PY 0.99166 234 15PZ 0.94869 235 16PX 0.31799 236 16PY 0.41666 237 16PZ 0.40849 238 17D 0 1.55053 239 17D+1 1.55037 240 17D-1 1.55085 241 17D+2 1.55040 242 17D-2 1.55035 243 18D 0 0.39951 244 18D+1 0.40061 245 18D-1 0.39941 246 18D+2 0.40009 247 18D-2 0.40027 248 19D 0 0.04561 249 19D+1 0.04690 250 19D-1 0.04563 251 19D+2 0.04565 252 19D-2 0.04565 253 20D 0 0.01157 254 20D+1 0.01887 255 20D-1 0.01215 256 20D+2 0.01161 257 20D-2 0.01268 258 15 H 1S 0.27630 259 2S 0.47896 260 3S 0.00870 261 4PX 0.00793 262 4PY 0.00889 263 4PZ 0.01073 264 16 H 1S 0.27383 265 2S 0.48799 266 3S 0.02822 267 4PX 0.00590 268 4PY 0.00830 269 4PZ 0.01160 270 17 H 1S 0.27383 271 2S 0.48519 272 3S 0.03969 273 4PX 0.00561 274 4PY 0.01164 275 4PZ 0.00804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270803 0.270410 -0.004801 -0.010572 -0.006096 0.075309 2 C 0.270410 5.141426 0.294935 -0.082926 -0.102429 0.029933 3 C -0.004801 0.294935 5.095495 0.293641 0.011315 -0.135243 4 C -0.010572 -0.082926 0.293641 5.312956 0.125255 -0.001053 5 C -0.006096 -0.102429 0.011315 0.125255 5.276792 0.137873 6 C 0.075309 0.029933 -0.135243 -0.001053 0.137873 5.364157 7 H -0.042185 0.004350 -0.013316 0.009398 -0.033712 0.426675 8 H -0.035667 0.004964 0.003098 0.006467 -0.035839 0.424607 9 H 0.019732 -0.011483 0.005929 -0.058177 0.462730 -0.060717 10 H -0.001697 0.003982 0.006859 -0.026386 0.411967 -0.025770 11 H 0.015392 -0.022616 -0.032564 0.403811 -0.024364 -0.008939 12 H 0.002004 0.005462 -0.016800 0.411448 -0.028611 -0.001644 13 H -0.008820 -0.036516 0.417472 -0.027693 0.012556 0.006283 14 Br -0.047768 0.120993 0.185047 -0.099532 0.021194 0.028778 15 H -0.020964 0.412744 -0.034994 0.000989 0.001805 0.008757 16 H 0.435639 -0.010808 -0.013707 0.010035 0.004789 -0.055171 17 H 0.418993 -0.055616 0.015167 -0.003142 0.006255 -0.036208 7 8 9 10 11 12 1 C -0.042185 -0.035667 0.019732 -0.001697 0.015392 0.002004 2 C 0.004350 0.004964 -0.011483 0.003982 -0.022616 0.005462 3 C -0.013316 0.003098 0.005929 0.006859 -0.032564 -0.016800 4 C 0.009398 0.006467 -0.058177 -0.026386 0.403811 0.411448 5 C -0.033712 -0.035839 0.462730 0.411967 -0.024364 -0.028611 6 C 0.426675 0.424607 -0.060717 -0.025770 -0.008939 -0.001644 7 H 0.541739 -0.029232 0.005497 -0.007297 0.000539 0.000030 8 H -0.029232 0.524460 -0.004870 -0.003730 -0.000039 -0.000179 9 H 0.005497 -0.004870 0.523227 -0.027171 0.004852 -0.005234 10 H -0.007297 -0.003730 -0.027171 0.519322 -0.006771 -0.003262 11 H 0.000539 -0.000039 0.004852 -0.006771 0.501934 -0.023887 12 H 0.000030 -0.000179 -0.005234 -0.003262 -0.023887 0.493137 13 H -0.000245 0.000055 -0.000264 -0.000098 -0.002765 -0.003559 14 Br -0.002636 0.000795 -0.004075 0.001523 0.005184 -0.012687 15 H -0.000385 -0.000152 -0.000113 0.000063 -0.000085 -0.000147 16 H 0.005152 -0.008456 -0.000250 -0.000119 -0.000173 0.000080 17 H -0.010482 0.000004 -0.000262 -0.000120 -0.000015 0.000047 13 14 15 16 17 1 C -0.008820 -0.047768 -0.020964 0.435639 0.418993 2 C -0.036516 0.120993 0.412744 -0.010808 -0.055616 3 C 0.417472 0.185047 -0.034994 -0.013707 0.015167 4 C -0.027693 -0.099532 0.000989 0.010035 -0.003142 5 C 0.012556 0.021194 0.001805 0.004789 0.006255 6 C 0.006283 0.028778 0.008757 -0.055171 -0.036208 7 H -0.000245 -0.002636 -0.000385 0.005152 -0.010482 8 H 0.000055 0.000795 -0.000152 -0.008456 0.000004 9 H -0.000264 -0.004075 -0.000113 -0.000250 -0.000262 10 H -0.000098 0.001523 0.000063 -0.000119 -0.000120 11 H -0.002765 0.005184 -0.000085 -0.000173 -0.000015 12 H -0.003559 -0.012687 -0.000147 0.000080 0.000047 13 H 0.452398 -0.014439 -0.002694 -0.000187 0.000048 14 Br -0.014439 34.556044 -0.018908 -0.021664 0.005082 15 H -0.002694 -0.018908 0.451186 0.000199 -0.005795 16 H -0.000187 -0.021664 0.000199 0.495954 -0.025471 17 H 0.000048 0.005082 -0.005795 -0.025471 0.515517 Mulliken charges: 1 1 C -0.329712 2 C 0.033195 3 C -0.077532 4 C -0.264517 5 C -0.241481 6 C -0.177627 7 H 0.146112 8 H 0.153714 9 H 0.150649 10 H 0.158707 11 H 0.190506 12 H 0.183804 13 H 0.208466 14 Br 0.297068 15 H 0.208492 16 H 0.184158 17 H 0.175997 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030444 2 C 0.241687 3 C 0.130935 4 C 0.109793 5 C 0.067875 6 C 0.122199 14 Br 0.297068 Electronic spatial extent (au): = 1091.6108 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6383 Y= 0.2462 Z= 2.2123 Tot= 2.7639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3103 YY= -44.0867 ZZ= -46.4876 XY= 0.0193 XZ= 0.3789 YZ= -0.2770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9846 YY= 0.2082 ZZ= -2.1927 XY= 0.0193 XZ= 0.3789 YZ= -0.2770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.6564 YYY= 1.2085 ZZZ= -0.3960 XYY= -7.3812 XXY= -0.7995 XXZ= -8.4107 XZZ= -15.2714 YZZ= 0.5291 YYZ= 2.0234 XYZ= -0.6176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.8795 YYYY= -317.0771 ZZZZ= -181.8874 XXXY= -1.9962 XXXZ= 18.5458 YYYX= 1.3750 YYYZ= 2.1396 ZZZX= 9.1043 ZZZY= -3.0460 XXYY= -168.2642 XXZZ= -145.7834 YYZZ= -79.3499 XXYZ= -0.7521 YYXZ= 4.4358 ZZXY= -0.0346 N-N= 5.247884680403D+02 E-N=-7.729397926386D+03 KE= 2.804632397544D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.043978 595.073977 2 O -62.697507 116.677554 3 O -56.517739 116.512288 4 O -56.514034 116.519437 5 O -56.512560 116.522080 6 O -10.458452 15.958210 7 O -10.456688 15.958423 8 O -10.363174 15.954574 9 O -10.362444 15.955108 10 O -10.332997 15.954497 11 O -10.332763 15.957581 12 O -8.915327 28.030555 13 O -6.747309 25.953855 14 O -6.735383 25.984107 15 O -6.730778 25.995547 16 O -2.857485 21.478573 17 O -2.855150 21.486212 18 O -2.851436 21.498157 19 O -2.841984 21.523297 20 O -2.841695 21.523967 21 O -1.091406 1.908506 22 O -0.984900 2.269083 23 O -0.953218 1.449386 24 O -0.920200 2.480502 25 O -0.823172 1.534597 26 O -0.805871 1.412885 27 O -0.721289 1.111319 28 O -0.713309 1.223757 29 O -0.654565 1.384353 30 O -0.630423 1.284463 31 O -0.623122 1.056376 32 O -0.599117 1.317043 33 O -0.591027 1.313042 34 O -0.582584 1.329034 35 O -0.534376 1.556027 36 O -0.527048 2.073824 37 O -0.507081 1.606150 38 O -0.502596 1.445495 39 O -0.500458 2.053104 40 O -0.488047 1.989255 41 V -0.279054 2.484887 42 V -0.241688 1.784756 43 V -0.150012 0.508697 44 V -0.116499 0.445333 45 V -0.113203 0.461788 46 V -0.110226 0.471121 47 V -0.096028 0.518968 48 V -0.095736 0.546535 49 V -0.081688 0.406055 50 V -0.073838 0.454159 51 V -0.070564 0.397943 52 V -0.052216 0.498997 53 V -0.048851 0.437952 54 V -0.047412 0.458830 55 V -0.039337 0.430823 56 V -0.037468 0.452542 57 V -0.034519 0.427560 58 V -0.028508 0.435612 59 V -0.012662 0.824288 60 V -0.010527 0.649065 61 V -0.002415 0.543719 62 V 0.001509 0.716117 63 V 0.004608 0.506888 64 V 0.012344 0.541172 65 V 0.021604 0.797579 66 V 0.028592 0.605522 67 V 0.033768 0.934706 68 V 0.035544 0.704428 69 V 0.044008 0.732408 70 V 0.048128 0.604322 71 V 0.058312 0.731742 72 V 0.063798 0.791228 73 V 0.074724 0.818269 74 V 0.081324 0.761130 75 V 0.084511 0.801592 76 V 0.097522 0.824529 77 V 0.107815 0.872592 78 V 0.109611 0.860837 79 V 0.110317 0.832815 80 V 0.117625 0.975094 81 V 0.133967 1.030826 82 V 0.140025 1.114709 83 V 0.153871 1.176196 84 V 0.156704 1.321132 85 V 0.170509 1.216142 86 V 0.177555 1.268903 87 V 0.181241 1.537278 88 V 0.193602 1.430834 89 V 0.200657 1.132942 90 V 0.213939 1.239155 91 V 0.226527 1.724890 92 V 0.237689 1.156828 93 V 0.258876 1.567631 94 V 0.273538 1.292309 95 V 0.284533 1.254868 96 V 0.292864 1.105513 97 V 0.299456 1.124146 98 V 0.326826 1.207019 99 V 0.339316 1.428391 100 V 0.346167 1.424785 101 V 0.364941 1.586793 102 V 0.373078 1.562006 103 V 0.382569 1.751248 104 V 0.392907 1.757895 105 V 0.400276 1.778409 106 V 0.421940 1.598813 107 V 0.432133 1.671948 108 V 0.436401 1.820128 109 V 0.448786 1.433114 110 V 0.458978 1.492881 111 V 0.476009 1.726314 112 V 0.482128 1.782637 113 V 0.485939 1.649181 114 V 0.497831 1.626395 115 V 0.512614 1.710670 116 V 0.516624 1.819437 117 V 0.545392 1.838801 118 V 0.549648 1.728591 119 V 0.557026 1.679118 120 V 0.572203 1.926914 121 V 0.590865 1.623301 122 V 0.592531 1.966374 123 V 0.600654 1.881710 124 V 0.630634 1.875690 125 V 0.640223 1.780123 126 V 0.665496 1.849995 127 V 0.682412 2.221685 128 V 0.696874 1.772429 129 V 0.723701 1.687346 130 V 0.744292 1.629801 131 V 0.781482 1.892068 132 V 0.795423 1.767713 133 V 0.829319 1.713406 134 V 0.868225 1.824644 135 V 0.899428 1.981205 136 V 0.910709 2.042408 137 V 0.942944 2.146930 138 V 0.966659 2.148543 139 V 0.998759 2.014560 140 V 1.001012 2.003542 141 V 1.016740 2.120160 142 V 1.038376 2.386299 143 V 1.050303 2.314593 144 V 1.065189 2.111267 145 V 1.091373 2.236365 146 V 1.109467 2.305683 147 V 1.116125 2.367148 148 V 1.129090 2.281006 149 V 1.144369 2.376201 150 V 1.172087 2.211524 151 V 1.189891 2.123551 152 V 1.220641 2.535038 153 V 1.235167 2.683250 154 V 1.254825 2.529326 155 V 1.280651 2.744673 156 V 1.291790 2.651149 157 V 1.325921 2.644552 158 V 1.329894 2.449527 159 V 1.435332 2.555528 160 V 1.529493 2.566964 161 V 1.554079 2.891537 162 V 1.593889 3.733650 163 V 1.628954 3.059775 164 V 1.647954 2.709930 165 V 1.668518 4.789782 166 V 1.678559 4.070785 167 V 1.697404 4.066951 168 V 1.712003 4.062051 169 V 1.728607 4.643027 170 V 1.746021 4.771576 171 V 1.755999 4.741170 172 V 1.780548 3.247234 173 V 1.791129 5.440802 174 V 1.807200 3.509979 175 V 1.842340 4.240488 176 V 1.884082 3.954320 177 V 1.906809 5.346609 178 V 1.915967 5.366774 179 V 1.975800 3.629744 180 V 1.987953 3.670117 181 V 2.001763 4.081213 182 V 2.048378 3.951362 183 V 2.068258 4.127268 184 V 2.085035 3.924510 185 V 2.113469 4.105527 186 V 2.130116 4.477569 187 V 2.155898 4.119522 188 V 2.179725 4.189882 189 V 2.205435 4.098881 190 V 2.215187 4.040559 191 V 2.242685 4.089777 192 V 2.304394 4.286414 193 V 2.313226 3.929047 194 V 2.335369 4.041856 195 V 2.395432 3.755605 196 V 2.420272 3.886060 197 V 2.459555 4.113297 198 V 2.555689 4.241749 199 V 2.574447 4.251682 200 V 2.593438 4.293722 201 V 2.617123 4.410633 202 V 2.622481 4.833205 203 V 2.638656 5.048305 204 V 2.648728 5.336072 205 V 2.674750 4.841152 206 V 2.687937 4.766591 207 V 2.708464 4.613529 208 V 2.751462 5.039836 209 V 2.779241 5.827546 210 V 2.801905 5.653527 211 V 2.899897 5.649190 212 V 2.938417 5.439523 213 V 2.977450 5.427324 214 V 3.083393 5.719325 215 V 3.088165 5.710204 216 V 3.114139 6.023118 217 V 3.133051 5.955046 218 V 3.157236 6.036875 219 V 3.170388 5.727325 220 V 3.195838 5.843216 221 V 3.231249 5.507701 222 V 3.266741 5.612497 223 V 3.274254 5.734603 224 V 3.305168 5.586338 225 V 3.307518 5.584150 226 V 3.337259 5.455920 227 V 3.342348 5.506267 228 V 3.362194 5.635691 229 V 3.397248 5.878101 230 V 3.405040 5.472158 231 V 3.428368 5.888387 232 V 3.442973 5.715213 233 V 3.457049 5.670925 234 V 3.466179 5.650173 235 V 3.474963 5.677801 236 V 3.497990 5.576904 237 V 3.512315 5.859564 238 V 3.551139 5.867055 239 V 3.560792 6.066775 240 V 3.594169 5.729398 241 V 3.626308 5.834352 242 V 3.677696 5.828530 243 V 3.730043 6.011714 244 V 3.780517 5.830125 245 V 3.819066 5.984109 246 V 4.033972 6.183191 247 V 4.043991 6.220705 248 V 4.099878 6.273613 249 V 4.152596 6.496848 250 V 4.184450 6.768511 251 V 4.193488 6.747245 252 V 4.328541 7.169259 253 V 4.337446 7.331789 254 V 4.354329 7.327440 255 V 4.529920 7.787240 256 V 6.014463 20.504514 257 V 6.036333 20.493833 258 V 6.100284 20.542605 259 V 6.148293 21.397451 260 V 6.177311 20.408462 261 V 6.673874 29.654217 262 V 7.394730 30.986180 263 V 7.440973 31.037819 264 V 7.605603 31.211499 265 V 23.645402 60.343488 266 V 23.665273 60.303835 267 V 23.719378 60.288093 268 V 23.778974 60.331340 269 V 23.871197 60.420247 270 V 23.903766 60.440250 271 V 47.870287 178.533068 272 V 289.589652 757.856950 273 V 289.643632 757.902702 274 V 289.828824 758.058438 275 V 1020.705101 2598.732162 Total kinetic energy from orbitals= 2.804632397544D+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: C6H10Br(+1) cyclohexene bromonium Storage needed: 228299 in NPA, 303667 in NBO (********** available) GSVD: LWork= 29425 too small for GESVD, short by 61625 words or 61625 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.21679 2 C 1 S Val( 2S) 1.02887 -0.41865 3 C 1 S Ryd( 3S) 0.00172 0.76330 4 C 1 S Ryd( 4S) 0.00038 0.83389 5 C 1 S Ryd( 5S) 0.00000 22.86433 6 C 1 px Val( 2p) 1.06967 -0.27469 7 C 1 px Ryd( 4p) 0.00303 0.45940 8 C 1 px Ryd( 3p) 0.00055 0.27172 9 C 1 px Ryd( 5p) 0.00015 3.01479 10 C 1 py Val( 2p) 1.15141 -0.28398 11 C 1 py Ryd( 4p) 0.00436 0.40354 12 C 1 py Ryd( 3p) 0.00036 0.25002 13 C 1 py Ryd( 5p) 0.00006 2.98091 14 C 1 pz Val( 2p) 1.18019 -0.28401 15 C 1 pz Ryd( 4p) 0.00350 0.48632 16 C 1 pz Ryd( 3p) 0.00038 0.20295 17 C 1 pz Ryd( 5p) 0.00006 3.02053 18 C 1 dxy Ryd( 3d) 0.00118 1.47417 19 C 1 dxy Ryd( 4d) 0.00015 3.28620 20 C 1 dxz Ryd( 3d) 0.00174 1.40661 21 C 1 dxz Ryd( 4d) 0.00014 3.17902 22 C 1 dyz Ryd( 3d) 0.00156 1.38997 23 C 1 dyz Ryd( 4d) 0.00015 3.25834 24 C 1 dx2y2 Ryd( 3d) 0.00047 1.29087 25 C 1 dx2y2 Ryd( 4d) 0.00040 3.02482 26 C 1 dz2 Ryd( 3d) 0.00059 1.26846 27 C 1 dz2 Ryd( 4d) 0.00019 2.95728 28 C 2 S Cor( 1S) 1.99910 -10.31915 29 C 2 S Val( 2S) 1.03966 -0.49818 30 C 2 S Ryd( 4S) 0.00224 0.75355 31 C 2 S Ryd( 3S) 0.00076 0.41795 32 C 2 S Ryd( 5S) 0.00001 23.13593 33 C 2 px Val( 2p) 0.93888 -0.34797 34 C 2 px Ryd( 4p) 0.00490 0.41282 35 C 2 px Ryd( 3p) 0.00069 0.22078 36 C 2 px Ryd( 5p) 0.00009 2.90767 37 C 2 py Val( 2p) 1.08336 -0.32381 38 C 2 py Ryd( 4p) 0.00500 0.38161 39 C 2 py Ryd( 3p) 0.00069 0.23295 40 C 2 py Ryd( 5p) 0.00011 3.20252 41 C 2 pz Val( 2p) 0.96940 -0.33963 42 C 2 pz Ryd( 4p) 0.00415 0.43337 43 C 2 pz Ryd( 3p) 0.00056 0.24313 44 C 2 pz Ryd( 5p) 0.00007 2.86886 45 C 2 dxy Ryd( 3d) 0.00251 1.11040 46 C 2 dxy Ryd( 4d) 0.00037 3.32838 47 C 2 dxz Ryd( 3d) 0.00285 1.05773 48 C 2 dxz Ryd( 4d) 0.00014 3.35292 49 C 2 dyz Ryd( 3d) 0.00163 1.09985 50 C 2 dyz Ryd( 4d) 0.00032 3.31361 51 C 2 dx2y2 Ryd( 3d) 0.00214 1.18659 52 C 2 dx2y2 Ryd( 4d) 0.00021 3.33379 53 C 2 dz2 Ryd( 3d) 0.00165 0.92129 54 C 2 dz2 Ryd( 4d) 0.00012 3.16116 55 C 3 S Cor( 1S) 1.99910 -10.31626 56 C 3 S Val( 2S) 1.03701 -0.49543 57 C 3 S Ryd( 4S) 0.00227 0.76186 58 C 3 S Ryd( 3S) 0.00078 0.46075 59 C 3 S Ryd( 5S) 0.00001 23.11289 60 C 3 px Val( 2p) 0.93447 -0.34900 61 C 3 px Ryd( 4p) 0.00423 0.40020 62 C 3 px Ryd( 3p) 0.00071 0.22381 63 C 3 px Ryd( 5p) 0.00010 2.92266 64 C 3 py Val( 2p) 1.07037 -0.32528 65 C 3 py Ryd( 4p) 0.00506 0.36156 66 C 3 py Ryd( 3p) 0.00065 0.22484 67 C 3 py Ryd( 5p) 0.00011 3.20484 68 C 3 pz Val( 2p) 1.00325 -0.34148 69 C 3 pz Ryd( 4p) 0.00527 0.45975 70 C 3 pz Ryd( 3p) 0.00051 0.27913 71 C 3 pz Ryd( 5p) 0.00007 2.90404 72 C 3 dxy Ryd( 3d) 0.00198 1.12495 73 C 3 dxy Ryd( 4d) 0.00031 3.29671 74 C 3 dxz Ryd( 3d) 0.00337 1.04345 75 C 3 dxz Ryd( 4d) 0.00018 3.39465 76 C 3 dyz Ryd( 3d) 0.00188 1.04287 77 C 3 dyz Ryd( 4d) 0.00025 3.27584 78 C 3 dx2y2 Ryd( 3d) 0.00195 1.19393 79 C 3 dx2y2 Ryd( 4d) 0.00027 3.32907 80 C 3 dz2 Ryd( 3d) 0.00183 0.97721 81 C 3 dz2 Ryd( 4d) 0.00014 3.21339 82 C 4 S Cor( 1S) 1.99917 -10.21588 83 C 4 S Val( 2S) 1.02424 -0.41596 84 C 4 S Ryd( 4S) 0.00173 0.77084 85 C 4 S Ryd( 3S) 0.00042 0.74307 86 C 4 S Ryd( 5S) 0.00000 22.91205 87 C 4 px Val( 2p) 1.10245 -0.28214 88 C 4 px Ryd( 4p) 0.00322 0.46506 89 C 4 px Ryd( 3p) 0.00048 0.25893 90 C 4 px Ryd( 5p) 0.00010 3.02483 91 C 4 py Val( 2p) 1.16050 -0.28657 92 C 4 py Ryd( 4p) 0.00494 0.45616 93 C 4 py Ryd( 3p) 0.00040 0.24519 94 C 4 py Ryd( 5p) 0.00007 3.05441 95 C 4 pz Val( 2p) 1.13621 -0.28099 96 C 4 pz Ryd( 4p) 0.00310 0.44859 97 C 4 pz Ryd( 3p) 0.00047 0.26025 98 C 4 pz Ryd( 5p) 0.00012 3.00670 99 C 4 dxy Ryd( 3d) 0.00153 1.41456 100 C 4 dxy Ryd( 4d) 0.00017 3.25462 101 C 4 dxz Ryd( 3d) 0.00181 1.44258 102 C 4 dxz Ryd( 4d) 0.00018 3.29725 103 C 4 dyz Ryd( 3d) 0.00098 1.33003 104 C 4 dyz Ryd( 4d) 0.00012 3.12387 105 C 4 dx2y2 Ryd( 3d) 0.00046 1.26769 106 C 4 dx2y2 Ryd( 4d) 0.00036 3.07389 107 C 4 dz2 Ryd( 3d) 0.00098 1.26119 108 C 4 dz2 Ryd( 4d) 0.00024 3.04433 109 C 5 S Cor( 1S) 1.99928 -10.19164 110 C 5 S Val( 2S) 1.02416 -0.38883 111 C 5 S Ryd( 3S) 0.00118 0.60341 112 C 5 S Ryd( 4S) 0.00037 0.95513 113 C 5 S Ryd( 5S) 0.00000 23.02077 114 C 5 px Val( 2p) 1.17415 -0.24990 115 C 5 px Ryd( 4p) 0.00453 0.54676 116 C 5 px Ryd( 3p) 0.00037 0.26983 117 C 5 px Ryd( 5p) 0.00006 3.08878 118 C 5 py Val( 2p) 1.07746 -0.24363 119 C 5 py Ryd( 4p) 0.00316 0.48775 120 C 5 py Ryd( 3p) 0.00052 0.33164 121 C 5 py Ryd( 5p) 0.00012 2.99348 122 C 5 pz Val( 2p) 1.10341 -0.24766 123 C 5 pz Ryd( 4p) 0.00140 0.41793 124 C 5 pz Ryd( 3p) 0.00043 0.34063 125 C 5 pz Ryd( 5p) 0.00008 2.94534 126 C 5 dxy Ryd( 3d) 0.00097 1.48422 127 C 5 dxy Ryd( 4d) 0.00014 3.12496 128 C 5 dxz Ryd( 3d) 0.00169 1.49287 129 C 5 dxz Ryd( 4d) 0.00005 3.23395 130 C 5 dyz Ryd( 3d) 0.00071 1.42595 131 C 5 dyz Ryd( 4d) 0.00031 3.03941 132 C 5 dx2y2 Ryd( 3d) 0.00078 1.42396 133 C 5 dx2y2 Ryd( 4d) 0.00012 2.96329 134 C 5 dz2 Ryd( 3d) 0.00063 1.43005 135 C 5 dz2 Ryd( 4d) 0.00037 3.05657 136 C 6 S Cor( 1S) 1.99929 -10.19274 137 C 6 S Val( 2S) 1.02615 -0.38951 138 C 6 S Ryd( 3S) 0.00112 0.70881 139 C 6 S Ryd( 4S) 0.00046 0.83478 140 C 6 S Ryd( 5S) 0.00000 23.07455 141 C 6 px Val( 2p) 1.09903 -0.24873 142 C 6 px Ryd( 4p) 0.00189 0.42055 143 C 6 px Ryd( 3p) 0.00043 0.31784 144 C 6 px Ryd( 5p) 0.00008 2.93701 145 C 6 py Val( 2p) 1.04335 -0.23785 146 C 6 py Ryd( 4p) 0.00252 0.47583 147 C 6 py Ryd( 3p) 0.00062 0.33630 148 C 6 py Ryd( 5p) 0.00012 2.97025 149 C 6 pz Val( 2p) 1.20427 -0.24877 150 C 6 pz Ryd( 4p) 0.00455 0.57855 151 C 6 pz Ryd( 3p) 0.00028 0.23667 152 C 6 pz Ryd( 5p) 0.00005 3.08940 153 C 6 dxy Ryd( 3d) 0.00106 1.49486 154 C 6 dxy Ryd( 4d) 0.00017 3.22893 155 C 6 dxz Ryd( 3d) 0.00148 1.49505 156 C 6 dxz Ryd( 4d) 0.00009 3.22604 157 C 6 dyz Ryd( 3d) 0.00064 1.43934 158 C 6 dyz Ryd( 4d) 0.00017 2.98599 159 C 6 dx2y2 Ryd( 3d) 0.00040 1.45417 160 C 6 dx2y2 Ryd( 4d) 0.00044 3.06774 161 C 6 dz2 Ryd( 3d) 0.00107 1.43408 162 C 6 dz2 Ryd( 4d) 0.00013 2.94821 163 H 7 S Val( 1S) 0.78705 -0.11267 164 H 7 S Ryd( 2S) 0.00098 0.74453 165 H 7 S Ryd( 3S) 0.00009 1.89123 166 H 7 px Ryd( 2p) 0.00023 2.36375 167 H 7 py Ryd( 2p) 0.00012 2.05798 168 H 7 pz Ryd( 2p) 0.00019 2.34494 169 H 8 S Val( 1S) 0.76164 -0.09525 170 H 8 S Ryd( 2S) 0.00052 0.63237 171 H 8 S Ryd( 3S) 0.00011 1.96482 172 H 8 px Ryd( 2p) 0.00019 2.24833 173 H 8 py Ryd( 2p) 0.00016 2.19328 174 H 8 pz Ryd( 2p) 0.00019 2.40943 175 H 9 S Val( 1S) 0.78377 -0.11331 176 H 9 S Ryd( 2S) 0.00105 0.78502 177 H 9 S Ryd( 3S) 0.00009 1.84589 178 H 9 px Ryd( 2p) 0.00016 2.21797 179 H 9 py Ryd( 2p) 0.00013 2.03886 180 H 9 pz Ryd( 2p) 0.00026 2.52010 181 H 10 S Val( 1S) 0.76008 -0.09620 182 H 10 S Ryd( 2S) 0.00058 0.69936 183 H 10 S Ryd( 3S) 0.00010 1.90353 184 H 10 px Ryd( 2p) 0.00021 2.44357 185 H 10 py Ryd( 2p) 0.00019 2.30167 186 H 10 pz Ryd( 2p) 0.00013 2.12070 187 H 11 S Val( 1S) 0.73521 -0.14228 188 H 11 S Ryd( 2S) 0.00123 0.77882 189 H 11 S Ryd( 3S) 0.00007 1.78950 190 H 11 px Ryd( 2p) 0.00019 2.22589 191 H 11 py Ryd( 2p) 0.00015 2.00119 192 H 11 pz Ryd( 2p) 0.00020 2.36803 193 H 12 S Val( 1S) 0.74010 -0.12021 194 H 12 S Ryd( 2S) 0.00059 0.68397 195 H 12 S Ryd( 3S) 0.00011 1.90087 196 H 12 px Ryd( 2p) 0.00012 2.10024 197 H 12 py Ryd( 2p) 0.00027 2.60785 198 H 12 pz Ryd( 2p) 0.00011 2.06084 199 H 13 S Val( 1S) 0.73613 -0.13687 200 H 13 S Ryd( 2S) 0.00036 0.88936 201 H 13 S Ryd( 3S) 0.00023 1.67443 202 H 13 px Ryd( 2p) 0.00024 2.06559 203 H 13 py Ryd( 2p) 0.00011 2.26965 204 H 13 pz Ryd( 2p) 0.00031 2.38523 205 Br 14 S Cor( 1S) 2.00000 -481.72551 206 Br 14 S Cor( 2S) 2.00000 -61.01074 207 Br 14 S Cor( 3S) 1.99986 -11.59965 208 Br 14 S Val( 4S) 1.91106 -1.22105 209 Br 14 S Ryd( 6S) 0.00108 1.23111 210 Br 14 S Ryd( 5S) 0.00038 0.18621 211 Br 14 S Ryd( 7S) 0.00000 14.87669 212 Br 14 S Ryd( 8S) 0.00000 86.62029 213 Br 14 S Ryd( 9S) 0.00000 973.21773 214 Br 14 px Cor( 2p) 2.00000 -56.32776 215 Br 14 px Cor( 3p) 1.99994 -6.92270 216 Br 14 px Val( 4p) 1.41253 -0.47582 217 Br 14 px Ryd( 6p) 0.00113 0.31863 218 Br 14 px Ryd( 5p) 0.00012 0.14860 219 Br 14 px Ryd( 7p) 0.00002 2.16974 220 Br 14 px Ryd( 8p) 0.00000 12.03649 221 Br 14 px Ryd( 9p) 0.00000 284.69700 222 Br 14 py Cor( 2p) 2.00000 -56.32611 223 Br 14 py Cor( 3p) 1.99999 -6.91823 224 Br 14 py Val( 4p) 1.69177 -0.48835 225 Br 14 py Ryd( 6p) 0.00058 0.28103 226 Br 14 py Ryd( 5p) 0.00019 0.15389 227 Br 14 py Ryd( 7p) 0.00001 1.98819 228 Br 14 py Ryd( 8p) 0.00000 11.99881 229 Br 14 py Ryd( 9p) 0.00000 284.68968 230 Br 14 pz Cor( 2p) 2.00000 -56.32661 231 Br 14 pz Cor( 3p) 1.99995 -6.91949 232 Br 14 pz Val( 4p) 1.62370 -0.48509 233 Br 14 pz Ryd( 6p) 0.00133 0.27249 234 Br 14 pz Ryd( 5p) 0.00024 0.14282 235 Br 14 pz Ryd( 7p) 0.00002 2.00784 236 Br 14 pz Ryd( 8p) 0.00000 12.00289 237 Br 14 pz Ryd( 9p) 0.00000 284.68941 238 Br 14 dxy Cor( 3d) 1.99988 -2.84985 239 Br 14 dxy Ryd( 4d) 0.00075 0.82905 240 Br 14 dxy Ryd( 5d) 0.00007 1.71009 241 Br 14 dxy Ryd( 6d) 0.00000 5.95600 242 Br 14 dxz Cor( 3d) 1.99988 -2.85125 243 Br 14 dxz Ryd( 4d) 0.00239 0.90991 244 Br 14 dxz Ryd( 5d) 0.00007 1.78917 245 Br 14 dxz Ryd( 6d) 0.00000 5.97072 246 Br 14 dyz Cor( 3d) 1.99992 -2.84690 247 Br 14 dyz Ryd( 4d) 0.00054 0.74015 248 Br 14 dyz Ryd( 5d) 0.00006 1.66716 249 Br 14 dyz Ryd( 6d) 0.00000 5.92959 250 Br 14 dx2y2 Cor( 3d) 1.99995 -2.84992 251 Br 14 dx2y2 Ryd( 4d) 0.00095 0.70417 252 Br 14 dx2y2 Ryd( 5d) 0.00004 1.69813 253 Br 14 dx2y2 Ryd( 6d) 0.00000 5.94311 254 Br 14 dz2 Cor( 3d) 1.99996 -2.84887 255 Br 14 dz2 Ryd( 4d) 0.00082 0.63451 256 Br 14 dz2 Ryd( 5d) 0.00002 1.63766 257 Br 14 dz2 Ryd( 6d) 0.00000 5.92330 258 H 15 S Val( 1S) 0.73899 -0.13752 259 H 15 S Ryd( 2S) 0.00035 0.88175 260 H 15 S Ryd( 3S) 0.00021 1.68097 261 H 15 px Ryd( 2p) 0.00023 2.08446 262 H 15 py Ryd( 2p) 0.00017 2.36026 263 H 15 pz Ryd( 2p) 0.00024 2.24479 264 H 16 S Val( 1S) 0.73665 -0.12634 265 H 16 S Ryd( 2S) 0.00083 0.70304 266 H 16 S Ryd( 3S) 0.00009 1.87225 267 H 16 px Ryd( 2p) 0.00013 2.10910 268 H 16 py Ryd( 2p) 0.00019 2.14845 269 H 16 pz Ryd( 2p) 0.00021 2.38351 270 H 17 S Val( 1S) 0.73833 -0.12824 271 H 17 S Ryd( 2S) 0.00069 0.69847 272 H 17 S Ryd( 3S) 0.00009 1.86748 273 H 17 px Ryd( 2p) 0.00013 2.06641 274 H 17 py Ryd( 2p) 0.00023 2.38330 275 H 17 pz Ryd( 2p) 0.00013 2.19717 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 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.45045 1.99918 4.43015 0.02112 6.45045 C 2 -0.06159 1.99910 4.03129 0.03119 6.06159 C 3 -0.07615 1.99910 4.04510 0.03194 6.07615 C 4 -0.44446 1.99917 4.42340 0.02189 6.44446 C 5 -0.39645 1.99928 4.37918 0.01799 6.39645 C 6 -0.38983 1.99929 4.37279 0.01775 6.38983 H 7 0.21135 0.00000 0.78705 0.00160 0.78865 H 8 0.23719 0.00000 0.76164 0.00117 0.76281 H 9 0.21454 0.00000 0.78377 0.00170 0.78546 H 10 0.23871 0.00000 0.76008 0.00121 0.76129 H 11 0.26295 0.00000 0.73521 0.00183 0.73705 H 12 0.25870 0.00000 0.74010 0.00120 0.74130 H 13 0.26263 0.00000 0.73613 0.00124 0.73737 Br 14 0.35078 27.99932 6.63906 0.01084 34.64922 H 15 0.25980 0.00000 0.73899 0.00121 0.74020 H 16 0.26189 0.00000 0.73665 0.00146 0.73811 H 17 0.26039 0.00000 0.73833 0.00128 0.73961 ======================================================================= * Total * 1.00000 39.99444 39.83893 0.16663 80.00000 Natural Population -------------------------------------------------------- Core 39.99444 ( 99.9861% of 40) Valence 39.83893 ( 99.5973% of 40) Natural Minimal Basis 79.83337 ( 99.7917% of 80) Natural Rydberg Basis 0.16663 ( 0.2083% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.40)3d( 0.01)4p( 0.01) C 2 [core]2S( 1.04)2p( 2.99)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.04)2p( 3.01)3d( 0.01)4p( 0.01) C 4 [core]2S( 1.02)2p( 3.40)3d( 0.01)4p( 0.01) C 5 [core]2S( 1.02)2p( 3.36)4p( 0.01) C 6 [core]2S( 1.03)2p( 3.35)4p( 0.01) H 7 1S( 0.79) H 8 1S( 0.76) H 9 1S( 0.78) H 10 1S( 0.76) H 11 1S( 0.74) H 12 1S( 0.74) H 13 1S( 0.74) Br 14 [core]4S( 1.91)4p( 4.73)4d( 0.01) H 15 1S( 0.74) H 16 1S( 0.74) H 17 1S( 0.74) 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 79.34211 0.65789 20 18 0 2 0 2 0.13 2(2) 1.90 79.34211 0.65789 20 18 0 2 0 2 0.13 3(1) 1.80 79.34211 0.65789 20 18 0 2 0 2 0.13 4(2) 1.80 79.34211 0.65789 20 18 0 2 0 2 0.13 5(1) 1.70 79.34211 0.65789 20 18 0 2 0 2 0.13 6(2) 1.70 79.34211 0.65789 20 18 0 2 0 2 0.13 7(1) 1.60 78.81316 1.18684 20 17 0 3 0 2 0.70 8(2) 1.60 78.81492 1.18508 20 17 0 3 0 2 0.71 9(3) 1.60 78.81316 1.18684 20 17 0 3 0 2 0.70 10(4) 1.60 78.81492 1.18508 20 17 0 3 0 2 0.71 11(5) 1.60 78.81316 1.18684 20 17 0 3 0 2 0.70 12(6) 1.60 78.81492 1.18508 20 17 0 3 0 2 0.71 13(7) 1.60 78.81316 1.18684 20 17 0 3 0 2 0.70 14(8) 1.60 78.81492 1.18508 20 17 0 3 0 2 0.71 15(9) 1.60 78.81316 1.18684 20 17 0 3 0 2 0.70 16(1) 1.50 78.81316 1.18684 20 17 0 3 0 2 0.70 17(2) 1.50 78.81492 1.18508 20 17 0 3 0 2 0.71 18(3) 1.50 78.81316 1.18684 20 17 0 3 0 2 0.70 19(4) 1.50 78.81492 1.18508 20 17 0 3 0 2 0.71 20(5) 1.50 78.81316 1.18684 20 17 0 3 0 2 0.70 21(6) 1.50 78.81492 1.18508 20 17 0 3 0 2 0.71 22(7) 1.50 78.81316 1.18684 20 17 0 3 0 2 0.70 23(8) 1.50 78.81492 1.18508 20 17 0 3 0 2 0.71 24(9) 1.50 78.81316 1.18684 20 17 0 3 0 2 0.70 25(1) 1.90 79.34211 0.65789 20 18 0 2 0 2 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 39.99443 ( 99.986% of 40) Valence Lewis 39.34768 ( 98.369% of 40) ================== ============================ Total Lewis 79.34211 ( 99.178% of 80) ----------------------------------------------------- Valence non-Lewis 0.56370 ( 0.705% of 80) Rydberg non-Lewis 0.09419 ( 0.118% of 80) ================== ============================ Total non-Lewis 0.65789 ( 0.822% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98535) BD ( 1) C 1 - C 2 ( 47.37%) 0.6883* C 1 s( 26.99%)p 2.70( 72.88%)d 0.01( 0.14%) 0.0002 0.5190 0.0233 0.0041 -0.0001 -0.6263 0.0277 0.0084 0.0024 -0.3975 -0.0059 0.0054 -0.0003 0.4212 -0.0139 -0.0065 -0.0010 0.0189 0.0035 -0.0260 0.0016 -0.0156 0.0001 0.0060 0.0034 -0.0039 0.0006 ( 52.63%) 0.7255* C 2 s( 34.96%)p 1.86( 64.93%)d 0.00( 0.11%) -0.0000 0.5912 0.0077 -0.0046 0.0011 0.5653 0.0084 -0.0053 0.0020 0.3552 -0.0401 -0.0051 -0.0014 -0.4491 -0.0140 0.0044 -0.0016 0.0112 0.0042 -0.0270 -0.0026 -0.0075 -0.0038 0.0112 0.0022 0.0014 -0.0001 2. (1.98112) BD ( 1) C 1 - C 6 ( 52.20%) 0.7225* C 1 s( 29.39%)p 2.40( 70.51%)d 0.00( 0.09%) 0.0001 0.5420 0.0111 -0.0057 0.0004 0.6108 -0.0186 -0.0080 -0.0005 -0.5190 -0.0246 0.0087 0.0019 -0.2480 0.0079 0.0042 0.0010 -0.0217 -0.0017 -0.0088 0.0013 0.0058 0.0020 -0.0086 0.0053 -0.0155 0.0034 ( 47.80%) 0.6914* C 6 s( 26.54%)p 2.76( 73.35%)d 0.00( 0.11%) 0.0002 0.5150 0.0156 0.0001 -0.0001 -0.6359 -0.0061 0.0100 0.0013 0.5151 -0.0309 -0.0073 -0.0007 0.2503 0.0033 -0.0047 -0.0022 -0.0200 -0.0033 -0.0153 0.0024 0.0079 0.0001 0.0115 -0.0035 -0.0138 0.0032 3. (1.95274) BD ( 1) C 1 - H 16 ( 62.68%) 0.7917* C 1 s( 21.97%)p 3.55( 77.92%)d 0.00( 0.11%) -0.0001 0.4684 -0.0171 0.0016 -0.0001 -0.3464 -0.0173 -0.0040 -0.0007 0.4149 -0.0081 0.0024 0.0003 -0.6976 -0.0076 -0.0053 -0.0024 -0.0107 -0.0015 0.0233 0.0013 -0.0162 -0.0034 0.0058 -0.0047 0.0081 0.0026 ( 37.32%) 0.6109* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0013 -0.0000 0.0061 -0.0107 0.0123 4. (1.94661) BD ( 1) C 1 - H 17 ( 62.43%) 0.7901* C 1 s( 21.71%)p 3.60( 78.18%)d 0.01( 0.11%) -0.0004 0.4658 -0.0130 0.0008 -0.0001 0.3346 0.0005 0.0043 0.0018 0.6306 0.0039 0.0080 0.0006 0.5212 0.0215 0.0048 0.0010 0.0111 0.0019 0.0087 0.0036 0.0258 0.0012 -0.0087 -0.0042 0.0111 -0.0027 ( 37.57%) 0.6130* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0006 0.0003 -0.0065 -0.0140 -0.0078 5. (1.98568) BD ( 1) C 2 - C 3 ( 49.95%) 0.7068* C 2 s( 32.01%)p 2.12( 67.76%)d 0.01( 0.23%) 0.0001 0.5656 0.0141 -0.0070 -0.0007 0.0534 0.0044 0.0054 0.0037 -0.8012 0.0135 0.0091 -0.0043 0.1770 -0.0340 0.0010 -0.0008 0.0104 -0.0042 0.0064 -0.0014 0.0003 -0.0048 -0.0357 -0.0064 -0.0282 -0.0001 ( 50.05%) 0.7074* C 3 s( 31.71%)p 2.15( 68.06%)d 0.01( 0.23%) 0.0001 0.5629 0.0136 -0.0085 -0.0008 0.1038 0.0038 0.0040 0.0038 0.8173 -0.0226 -0.0085 0.0035 -0.0115 -0.0329 0.0032 -0.0018 -0.0042 0.0046 0.0069 -0.0019 -0.0198 0.0030 -0.0338 -0.0072 -0.0248 -0.0016 6. (1.90999) BD ( 1) C 2 -Br 14 ( 32.94%) 0.5739* C 2 s( 4.94%)p19.14( 94.56%)d 0.10( 0.49%) -0.0002 0.2152 -0.0551 -0.0073 -0.0011 -0.7178 -0.0356 0.0147 0.0068 -0.0397 -0.0218 0.0070 0.0007 -0.6525 -0.0322 0.0034 0.0046 0.0344 -0.0091 0.0501 -0.0047 0.0274 -0.0069 0.0177 0.0037 -0.0017 0.0017 ( 67.06%) 0.8189*Br 14 s( 4.03%)p23.78( 95.83%)d 0.03( 0.14%) -0.0000 -0.0000 0.0001 0.1997 -0.0203 0.0008 -0.0000 0.0000 0.0000 0.0000 0.0001 0.5451 -0.0144 -0.0052 -0.0007 0.0003 -0.0000 0.0000 0.0000 0.7406 -0.0061 0.0015 0.0004 -0.0002 0.0000 0.0000 0.0001 0.3351 -0.0111 -0.0019 0.0003 0.0000 -0.0000 -0.0000 0.0150 -0.0031 0.0001 0.0000 0.0298 0.0023 0.0003 -0.0000 0.0083 -0.0035 0.0001 -0.0000 0.0120 -0.0004 0.0002 0.0000 -0.0045 -0.0002 0.0001 7. (1.97762) BD ( 1) C 2 - H 15 ( 63.15%) 0.7947* C 2 s( 28.20%)p 2.54( 71.70%)d 0.00( 0.10%) -0.0003 0.5309 -0.0040 0.0128 -0.0002 -0.3942 -0.0137 -0.0096 0.0002 0.4750 -0.0067 0.0081 0.0017 0.5791 0.0099 0.0122 0.0017 -0.0125 -0.0075 -0.0199 -0.0058 0.0148 0.0081 0.0047 -0.0005 0.0046 0.0028 ( 36.85%) 0.6070* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 -0.0000 0.0131 -0.0100 -0.0137 8. (1.98451) BD ( 1) C 3 - C 4 ( 52.40%) 0.7239* C 3 s( 34.95%)p 1.86( 64.94%)d 0.00( 0.11%) -0.0000 0.5911 0.0064 -0.0048 0.0011 0.5324 0.0081 -0.0057 0.0026 -0.4793 0.0366 0.0053 0.0007 -0.3661 -0.0262 0.0037 -0.0022 -0.0178 -0.0047 -0.0238 -0.0017 0.0115 0.0042 0.0071 0.0004 0.0004 -0.0021 ( 47.60%) 0.6899* C 4 s( 27.09%)p 2.69( 72.77%)d 0.01( 0.14%) 0.0002 0.5200 0.0226 0.0042 -0.0002 -0.6100 0.0293 0.0071 0.0003 0.4982 0.0045 -0.0080 -0.0005 0.3258 -0.0158 -0.0053 -0.0030 -0.0266 -0.0014 -0.0200 0.0014 0.0135 0.0031 0.0007 0.0029 -0.0076 -0.0018 9. (1.97672) BD ( 1) C 3 - H 13 ( 63.32%) 0.7957* C 3 s( 28.33%)p 2.53( 71.58%)d 0.00( 0.09%) -0.0003 0.5321 -0.0013 0.0133 -0.0001 -0.3974 -0.0128 -0.0093 0.0002 -0.3050 0.0094 -0.0047 -0.0014 0.6813 0.0099 0.0144 0.0019 0.0061 0.0056 -0.0213 -0.0078 -0.0101 -0.0058 0.0072 0.0019 0.0111 0.0056 ( 36.68%) 0.6057* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0018 -0.0001 0.0129 0.0059 -0.0162 10. (1.90916) BD ( 1) C 3 -Br 14 ( 33.19%) 0.5761* C 3 s( 5.12%)p18.43( 94.36%)d 0.10( 0.52%) 0.0002 -0.2191 0.0564 0.0018 0.0010 0.7353 0.0301 -0.0158 -0.0072 0.0666 -0.0166 0.0064 -0.0004 0.6289 0.0364 -0.0045 -0.0049 0.0245 -0.0073 -0.0577 0.0066 0.0237 -0.0083 -0.0211 -0.0027 -0.0090 0.0013 ( 66.81%) 0.8174*Br 14 s( 4.49%)p21.26( 95.38%)d 0.03( 0.14%) 0.0000 0.0000 -0.0001 -0.2108 0.0206 -0.0018 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.5126 0.0137 0.0049 0.0006 -0.0003 0.0000 0.0000 0.0000 0.6631 -0.0037 0.0020 0.0006 -0.0001 0.0000 -0.0000 -0.0001 -0.5009 0.0129 0.0017 -0.0005 0.0000 0.0000 -0.0000 0.0089 -0.0038 0.0002 -0.0000 -0.0323 -0.0016 -0.0004 -0.0000 0.0080 -0.0032 0.0001 -0.0000 -0.0124 0.0010 -0.0003 -0.0000 0.0006 0.0014 -0.0002 11. (1.98182) BD ( 1) C 4 - C 5 ( 52.13%) 0.7220* C 4 s( 29.49%)p 2.39( 70.41%)d 0.00( 0.10%) 0.0001 0.5430 0.0105 -0.0058 0.0004 0.4036 -0.0083 -0.0064 -0.0017 0.3504 0.0325 -0.0078 -0.0020 -0.6457 0.0132 0.0087 -0.0003 0.0080 0.0030 -0.0144 -0.0003 -0.0234 0.0021 -0.0085 0.0047 0.0040 0.0036 ( 47.87%) 0.6918* C 5 s( 26.55%)p 2.76( 73.34%)d 0.00( 0.11%) 0.0002 0.5151 0.0140 0.0000 -0.0001 -0.4256 -0.0032 0.0075 0.0022 -0.3704 0.0337 0.0032 0.0000 0.6432 0.0004 -0.0106 -0.0008 0.0082 0.0011 -0.0243 0.0030 -0.0114 -0.0047 0.0027 0.0006 0.0150 -0.0024 12. (1.92090) BD ( 1) C 4 - H 11 ( 62.26%) 0.7891* C 4 s( 20.54%)p 3.86( 79.32%)d 0.01( 0.14%) -0.0003 0.4529 -0.0175 -0.0005 -0.0005 0.5834 0.0026 0.0049 0.0015 -0.1799 0.0177 -0.0005 -0.0003 0.6480 0.0135 0.0051 0.0009 -0.0010 -0.0022 0.0287 0.0031 0.0005 -0.0046 0.0098 -0.0008 0.0209 -0.0019 ( 37.74%) 0.6143* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0023 0.0003 -0.0112 0.0067 -0.0118 13. (1.96397) BD ( 1) C 4 - H 12 ( 62.70%) 0.7918* C 4 s( 22.90%)p 3.36( 77.00%)d 0.00( 0.10%) 0.0002 -0.4784 0.0117 -0.0029 -0.0002 0.3484 0.0209 0.0041 0.0007 0.7702 0.0086 0.0091 0.0012 0.2340 0.0031 0.0024 0.0022 -0.0225 -0.0015 -0.0043 -0.0030 -0.0094 -0.0007 0.0085 0.0053 0.0151 0.0011 ( 37.30%) 0.6108* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 -0.0051 -0.0155 -0.0027 14. (1.98414) BD ( 1) C 5 - C 6 ( 50.03%) 0.7073* C 5 s( 27.86%)p 2.59( 72.04%)d 0.00( 0.11%) 0.0002 0.5276 0.0153 -0.0010 -0.0001 0.2721 -0.0271 -0.0017 0.0014 0.7765 -0.0065 -0.0114 -0.0026 0.2051 0.0174 -0.0051 -0.0005 0.0115 0.0004 0.0010 0.0032 0.0199 -0.0043 -0.0212 0.0020 -0.0070 -0.0039 ( 49.97%) 0.7069* C 6 s( 28.13%)p 2.55( 71.77%)d 0.00( 0.10%) 0.0002 0.5302 0.0140 -0.0029 -0.0001 -0.2801 -0.0213 0.0053 0.0007 -0.7671 0.0112 0.0120 0.0024 -0.2227 0.0229 0.0009 -0.0020 0.0212 -0.0028 0.0027 0.0016 0.0094 0.0002 -0.0125 -0.0034 -0.0158 0.0042 15. (1.97664) BD ( 1) C 5 - H 9 ( 60.81%) 0.7798* C 5 s( 22.55%)p 3.43( 77.34%)d 0.00( 0.11%) 0.0001 -0.4746 0.0164 0.0017 0.0002 0.5279 0.0194 0.0039 0.0017 -0.0480 -0.0123 -0.0013 -0.0002 0.7013 -0.0087 0.0027 0.0013 0.0041 -0.0002 -0.0280 -0.0010 0.0061 -0.0040 -0.0135 0.0008 -0.0066 -0.0067 ( 39.19%) 0.6260* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0021 -0.0002 -0.0087 -0.0004 -0.0158 16. (1.97545) BD ( 1) C 5 - H 10 ( 61.85%) 0.7864* C 5 s( 23.01%)p 3.34( 76.91%)d 0.00( 0.08%) -0.0002 0.4796 -0.0087 0.0026 0.0003 0.6810 0.0177 0.0087 0.0020 -0.5049 -0.0097 -0.0075 -0.0008 -0.2232 0.0104 -0.0048 -0.0002 -0.0223 -0.0037 -0.0071 -0.0015 0.0038 0.0031 0.0054 0.0019 -0.0141 0.0002 ( 38.15%) 0.6177* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0008 0.0003 -0.0130 0.0101 0.0063 17. (1.97850) BD ( 1) C 6 - H 7 ( 60.64%) 0.7787* C 6 s( 22.18%)p 3.50( 77.71%)d 0.01( 0.11%) -0.0001 0.4706 -0.0176 -0.0010 -0.0001 0.5777 -0.0129 0.0022 0.0010 -0.0776 -0.0083 -0.0012 -0.0000 0.6608 0.0186 0.0057 0.0021 -0.0049 0.0022 0.0257 0.0027 -0.0064 0.0007 0.0053 0.0062 0.0174 -0.0030 ( 39.36%) 0.6274* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0017 0.0001 -0.0135 0.0008 -0.0113 18. (1.97726) BD ( 1) C 6 - H 8 ( 61.77%) 0.7859* C 6 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) -0.0002 0.4808 -0.0080 0.0036 0.0003 0.4253 -0.0045 0.0070 0.0007 0.3710 0.0090 0.0053 0.0003 -0.6700 -0.0183 -0.0081 -0.0021 0.0080 0.0032 -0.0171 -0.0021 -0.0164 -0.0026 -0.0023 0.0031 0.0119 0.0014 ( 38.23%) 0.6183* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0005 0.0003 -0.0109 -0.0074 0.0125 19. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0001 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. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0002 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. (1.99917) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0003 -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 23. (1.99928) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 24. (1.99928) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 25. (2.00000) CR ( 1)Br 14 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 26. (2.00000) CR ( 2)Br 14 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 27. (1.99985) CR ( 3)Br 14 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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. (2.00000) CR ( 4)Br 14 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 29. (1.99994) CR ( 5)Br 14 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 -0.0001 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 30. (2.00000) CR ( 6)Br 14 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 31. (1.99999) CR ( 7)Br 14 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 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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. (2.00000) CR ( 8)Br 14 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 33. (1.99995) CR ( 9)Br 14 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 -0.0002 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 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 34. (1.99988) CR (10)Br 14 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 35. (1.99988) CR (11)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -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 36. (1.99992) CR (12)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 37. (1.99995) CR (13)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99996) CR (14)Br 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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 39. (1.99734) LP ( 1)Br 14 s( 89.95%)p 0.11( 10.05%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0001 0.9484 0.0042 -0.0002 0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.1434 0.0076 0.0013 0.0010 -0.0003 -0.0000 -0.0000 -0.0000 -0.0225 0.0002 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.2816 0.0019 0.0007 0.0002 -0.0001 -0.0000 -0.0000 0.0002 0.0001 -0.0000 -0.0000 -0.0001 0.0009 -0.0000 -0.0000 -0.0005 -0.0002 0.0000 -0.0000 -0.0004 0.0007 -0.0001 -0.0000 -0.0023 -0.0004 0.0001 40. (1.98216) LP ( 2)Br 14 s( 1.59%)p61.70( 98.38%)d 0.01( 0.02%) -0.0000 0.0000 -0.0001 0.1263 -0.0003 0.0017 -0.0003 -0.0000 -0.0000 0.0000 -0.0001 -0.6457 -0.0098 -0.0015 0.0012 -0.0000 0.0000 0.0000 -0.0000 0.1040 0.0019 0.0001 0.0002 -0.0000 0.0000 -0.0000 -0.0001 0.7455 0.0148 0.0016 0.0008 -0.0001 -0.0000 -0.0000 0.0007 0.0000 -0.0000 -0.0001 0.0036 0.0004 -0.0003 -0.0000 0.0015 0.0003 -0.0001 0.0000 -0.0075 -0.0005 0.0005 -0.0001 0.0121 0.0013 -0.0008 41. (0.00593) RY*( 1) C 1 s( 4.84%)p18.43( 89.28%)d 1.21( 5.87%) -0.0000 0.0103 0.2194 -0.0134 -0.0062 -0.0034 0.1628 0.0601 0.0230 -0.0109 0.7169 0.0154 0.0191 -0.0241 0.5787 -0.1097 0.0065 -0.0037 0.1107 -0.0519 0.0750 0.1006 -0.0073 0.0293 -0.1504 0.0307 -0.0593 42. (0.00241) RY*( 2) C 1 s( 3.92%)p21.47( 84.14%)d 3.05( 11.94%) 0.0000 -0.0098 0.1970 0.0161 -0.0016 0.0022 0.6776 -0.0267 -0.0264 0.0184 -0.4624 0.1325 0.0100 -0.0242 0.3656 -0.0878 0.0842 0.0705 -0.0272 -0.0495 -0.1327 0.0677 0.1763 -0.0663 0.2109 -0.0858 0.0420 43. (0.00108) RY*( 3) C 1 s( 3.75%)p24.67( 92.42%)d 1.02( 3.83%) 0.0000 0.0109 0.1268 0.1456 0.0089 0.0353 0.5454 0.1882 -0.3218 0.0076 0.2932 -0.0912 -0.0001 -0.0158 -0.6067 -0.0828 0.1304 0.0597 -0.0617 0.0540 0.0546 -0.0438 -0.0497 0.0467 -0.1312 0.0233 -0.0262 44. (0.00088) RY*( 4) C 1 s( 14.95%)p 3.99( 59.61%)d 1.70( 25.44%) 0.0000 -0.0024 0.2103 0.3243 0.0064 0.0140 -0.2190 0.5861 -0.0188 0.0048 -0.2016 -0.1877 0.0022 -0.0033 0.1037 -0.3426 0.0066 0.0970 0.1342 -0.0751 -0.0826 -0.1085 -0.0744 0.3144 0.1351 0.1928 -0.2073 45. (0.00055) RY*( 5) C 1 s( 4.49%)p 4.50( 20.17%)d16.79( 75.34%) 0.0000 -0.0061 0.1968 0.0779 -0.0051 0.0115 -0.1464 0.0598 -0.0179 0.0294 0.1438 0.3248 0.0129 -0.0051 -0.1437 -0.1567 -0.0616 -0.0211 0.0399 -0.5566 -0.0638 -0.3520 0.2708 -0.2682 0.1511 -0.0461 0.3788 46. (0.00031) RY*( 6) C 1 s( 64.62%)p 0.31( 19.94%)d 0.24( 15.44%) -0.0000 0.0021 -0.2268 0.7711 -0.0129 -0.0026 0.0073 -0.2041 -0.0615 -0.0042 0.0399 -0.0969 0.2969 -0.0011 0.1254 0.1844 -0.0708 0.0125 -0.2716 -0.1598 -0.0082 0.0704 0.0519 0.1372 -0.0577 -0.1322 0.0873 47. (0.00019) RY*( 7) C 1 s( 7.31%)p 2.77( 20.20%)d 9.92( 72.49%) -0.0000 0.0048 -0.1253 0.2355 0.0433 -0.0112 -0.1149 -0.0455 -0.0375 -0.0212 0.1029 -0.1864 -0.1377 -0.0021 -0.0047 -0.3153 0.1451 0.2042 0.0368 0.2812 -0.2869 0.2765 0.0638 -0.6182 0.1561 0.1532 0.0994 48. (0.00013) RY*( 8) C 1 s( 40.04%)p 0.59( 23.52%)d 0.91( 36.44%) 0.0000 -0.0054 0.6140 0.1526 0.0066 -0.0152 -0.2278 -0.0344 -0.0405 0.0142 0.0442 0.3290 0.1026 0.0023 -0.1276 0.1885 0.0866 -0.1368 -0.1009 0.2448 -0.0099 0.2949 -0.1197 -0.0406 0.2862 -0.2620 -0.1484 49. (0.00010) RY*( 9) C 1 s( 2.36%)p10.47( 24.75%)d30.85( 72.89%) 50. (0.00007) RY*(10) C 1 s( 15.25%)p 4.51( 68.77%)d 1.05( 15.98%) 51. (0.00003) RY*(11) C 1 s( 3.67%)p10.43( 38.24%)d15.85( 58.09%) 52. (0.00003) RY*(12) C 1 s( 4.69%)p 5.96( 27.95%)d14.38( 67.37%) 53. (0.00001) RY*(13) C 1 s( 3.51%)p 5.67( 19.88%)d21.86( 76.61%) 54. (0.00000) RY*(14) C 1 s( 3.78%)p10.52( 39.77%)d14.93( 56.45%) 55. (0.00000) RY*(15) C 1 s( 14.07%)p 5.78( 81.24%)d 0.33( 4.70%) 56. (0.00001) RY*(16) C 1 s( 2.44%)p 4.26( 10.42%)d35.66( 87.14%) 57. (0.00001) RY*(17) C 1 s( 3.69%)p 2.94( 10.86%)d23.13( 85.44%) 58. (0.00000) RY*(18) C 1 s( 0.76%)p 5.32( 4.04%)d99.99( 95.20%) 59. (0.00000) RY*(19) C 1 s( 2.09%)p32.45( 67.78%)d14.43( 30.13%) 60. (0.00000) RY*(20) C 1 s( 0.22%)p99.99( 91.90%)d35.04( 7.87%) 61. (0.00000) RY*(21) C 1 s( 98.64%)p 0.01( 0.78%)d 0.01( 0.58%) 62. (0.00000) RY*(22) C 1 s( 0.87%)p 5.57( 4.83%)d99.99( 94.31%) 63. (0.00591) RY*( 1) C 2 s( 2.06%)p43.26( 89.22%)d 4.23( 8.72%) 0.0000 -0.0079 0.1430 0.0101 -0.0029 -0.0300 0.8806 0.0680 0.0306 0.0184 -0.1658 0.0128 -0.0502 0.0034 -0.2808 -0.0249 -0.0181 0.1320 0.1125 0.0683 -0.0173 0.1305 -0.1119 -0.1419 -0.0363 0.0343 0.0011 64. (0.00414) RY*( 2) C 2 s( 16.83%)p 4.05( 68.21%)d 0.89( 14.96%) 0.0000 0.0103 0.3969 -0.1033 -0.0064 -0.0385 0.1300 -0.0781 -0.0383 -0.0183 -0.2144 0.0660 -0.0049 -0.0329 0.7717 -0.0934 0.0098 0.2047 -0.0610 -0.2150 -0.0179 0.0411 0.1110 -0.1405 0.0046 -0.1468 0.0459 65. (0.00256) RY*( 3) C 2 s( 0.94%)p98.99( 92.78%)d 6.70( 6.28%) 0.0000 0.0301 0.0814 0.0427 0.0029 -0.0072 0.1917 0.0278 -0.0575 0.0251 0.9063 0.0420 -0.0830 -0.0414 0.1547 -0.1598 0.0714 -0.0511 -0.1100 0.0321 -0.0793 0.0228 0.0647 -0.1445 -0.0011 0.1225 0.0138 66. (0.00169) RY*( 4) C 2 s( 8.39%)p 4.30( 36.11%)d 6.61( 55.50%) 0.0000 0.0162 -0.0581 0.2823 0.0251 -0.0413 0.1833 -0.3799 -0.0307 -0.0289 -0.0873 -0.3179 0.0878 -0.0312 0.1027 -0.2213 -0.0527 -0.4791 0.0590 -0.2387 -0.1007 -0.4160 -0.0862 0.0608 -0.1467 0.1676 0.1452 67. (0.00136) RY*( 5) C 2 s( 11.57%)p 1.15( 13.26%)d 6.50( 75.17%) 0.0000 -0.0076 0.3286 -0.0870 -0.0081 -0.0243 0.0170 -0.1478 0.0112 0.0124 0.2254 -0.0611 -0.0575 -0.0073 -0.2085 0.0758 -0.0498 0.0899 0.1623 -0.1711 -0.0098 -0.1585 -0.1099 0.4462 -0.0203 -0.6559 0.1451 68. (0.00073) RY*( 6) C 2 s( 16.93%)p 2.55( 43.13%)d 2.36( 39.94%) 0.0000 0.0055 0.2093 0.3538 -0.0158 0.0040 -0.1106 0.2822 -0.0101 0.0210 -0.0951 0.4114 -0.1202 -0.0002 0.0221 -0.3804 -0.0307 -0.1230 0.1079 0.3852 0.0192 -0.2563 -0.1124 -0.0538 -0.3158 -0.1779 -0.1064 69. (0.00038) RY*( 7) C 2 s( 11.23%)p 3.72( 41.75%)d 4.19( 47.02%) 0.0000 -0.0112 0.3304 0.0019 -0.0545 -0.0217 -0.1186 -0.2824 -0.0796 -0.0015 0.0105 0.4755 0.0003 -0.0363 -0.1755 0.2355 0.0550 -0.4113 0.1994 -0.2972 0.1009 0.2650 -0.1053 -0.2600 0.0343 0.0963 -0.0583 70. (0.00033) RY*( 8) C 2 s( 56.98%)p 0.50( 28.76%)d 0.25( 14.27%) 0.0000 -0.0009 0.4955 0.5650 -0.0709 -0.0073 -0.1655 0.1396 -0.1102 -0.0033 0.0107 -0.3692 0.2182 -0.0073 -0.0933 0.1889 0.0004 0.1977 0.0384 0.0683 -0.1262 0.1026 -0.0318 -0.0358 0.1892 0.1810 0.0125 71. (0.00023) RY*( 9) C 2 s( 3.71%)p 4.02( 14.91%)d21.92( 81.37%) 0.0000 -0.0169 -0.1268 0.1384 -0.0400 -0.0129 -0.0268 -0.1748 -0.0835 0.0221 0.0082 0.1849 0.0810 -0.0023 -0.2308 0.0413 0.1200 0.4002 -0.1351 -0.2129 0.0320 -0.5335 0.1494 -0.4886 0.1443 -0.1499 0.0095 72. (0.00008) RY*(10) C 2 s( 17.86%)p 3.44( 61.50%)d 1.16( 20.64%) 73. (0.00007) RY*(11) C 2 s( 4.58%)p 7.28( 33.30%)d13.57( 62.12%) 74. (0.00005) RY*(12) C 2 s( 1.27%)p 5.53( 7.00%)d72.45( 91.74%) 75. (0.00004) RY*(13) C 2 s( 5.34%)p 4.57( 24.42%)d13.16( 70.24%) 76. (0.00001) RY*(14) C 2 s( 14.61%)p 0.71( 10.30%)d 5.14( 75.08%) 77. (0.00001) RY*(15) C 2 s( 5.45%)p16.98( 92.54%)d 0.37( 2.01%) 78. (0.00001) RY*(16) C 2 s( 5.22%)p 1.90( 9.91%)d16.27( 84.87%) 79. (0.00001) RY*(17) C 2 s( 10.65%)p 7.06( 75.24%)d 1.32( 14.11%) 80. (0.00001) RY*(18) C 2 s( 3.94%)p 0.91( 3.59%)d23.46( 92.47%) 81. (0.00000) RY*(19) C 2 s( 97.59%)p 0.01( 1.35%)d 0.01( 1.05%) 82. (0.00001) RY*(20) C 2 s( 0.82%)p99.42( 81.53%)d21.52( 17.65%) 83. (0.00001) RY*(21) C 2 s( 2.33%)p25.63( 59.65%)d16.34( 38.02%) 84. (0.00001) RY*(22) C 2 s( 1.59%)p 7.91( 12.57%)d53.99( 85.84%) 85. (0.00563) RY*( 1) C 3 s( 0.29%)p99.99( 91.04%)d29.62( 8.67%) 0.0000 -0.0172 0.0400 0.0321 -0.0015 -0.0133 0.7584 0.0930 0.0363 -0.0173 0.0187 -0.0015 0.0368 0.0260 -0.5666 0.0060 -0.0366 -0.0621 -0.1222 0.1420 0.0347 -0.1203 0.0941 -0.0592 -0.0663 0.1014 -0.0708 86. (0.00428) RY*( 2) C 3 s( 22.10%)p 2.69( 59.43%)d 0.84( 18.47%) 0.0000 0.0134 0.4453 -0.1496 -0.0114 -0.0484 0.4406 -0.1167 -0.0411 -0.0011 0.1299 -0.0851 0.0279 -0.0440 0.5931 -0.0620 0.0107 -0.2281 0.0231 -0.2047 -0.0436 -0.1753 -0.0328 -0.2156 0.0209 -0.0499 0.0842 87. (0.00286) RY*( 3) C 3 s( 0.18%)p99.99( 95.16%)d26.45( 4.66%) 0.0000 0.0253 -0.0098 0.0319 0.0030 -0.0024 0.1278 0.0059 -0.0376 -0.0370 -0.9463 -0.0330 0.0876 -0.0259 0.1376 -0.0789 0.0492 0.1153 0.0627 0.0191 -0.0721 0.0306 0.0049 -0.0791 0.0057 0.1278 0.0158 88. (0.00171) RY*( 4) C 3 s( 3.45%)p 7.87( 27.16%)d20.11( 69.39%) 0.0000 0.0003 0.1795 0.0466 0.0110 -0.0545 0.0748 -0.4486 -0.0131 0.0049 -0.0440 0.1175 -0.0432 -0.0341 -0.1750 -0.0870 -0.0680 0.3238 -0.1501 -0.4790 0.0505 0.3496 0.1898 0.0794 -0.2310 -0.3290 0.0917 89. (0.00136) RY*( 5) C 3 s( 8.46%)p 1.59( 13.43%)d 9.24( 78.11%) 0.0000 -0.0104 0.2369 -0.1674 -0.0177 0.0052 -0.1051 0.1374 0.0357 -0.0262 -0.2082 -0.1496 0.1047 0.0210 -0.1227 0.0873 -0.0509 -0.3404 -0.0784 0.1871 0.0415 -0.1469 0.0314 0.3370 -0.0221 -0.6965 0.0276 90. (0.00082) RY*( 6) C 3 s( 13.07%)p 4.12( 53.84%)d 2.53( 33.08%) 0.0000 0.0041 0.2599 0.2505 -0.0206 -0.0038 -0.1172 0.1772 -0.0267 -0.0220 0.0938 -0.6192 0.1275 -0.0078 -0.0176 -0.2882 -0.0150 0.3267 -0.0328 0.1980 0.0833 0.0572 -0.0635 -0.2635 -0.2852 -0.0634 -0.1217 91. (0.00044) RY*( 7) C 3 s( 48.77%)p 0.50( 24.19%)d 0.55( 27.04%) -0.0000 0.0202 0.2554 0.6489 -0.0314 0.0029 0.0747 0.1268 0.0178 0.0178 0.0217 0.3562 -0.1352 -0.0093 0.2536 -0.0977 0.0070 0.0607 -0.2091 0.2403 -0.0348 0.0020 0.1119 0.3764 0.0198 0.0231 -0.0944 92. (0.00029) RY*( 8) C 3 s( 13.53%)p 1.06( 14.38%)d 5.33( 72.09%) -0.0000 -0.0076 0.3251 -0.1700 -0.0258 0.0022 -0.1727 -0.0609 0.0618 0.0086 -0.0402 -0.1477 0.0970 -0.0160 -0.0857 0.2551 0.0300 0.2717 -0.1829 -0.2226 0.1073 -0.5093 0.1090 0.3507 -0.0112 0.3846 -0.1009 93. (0.00021) RY*( 9) C 3 s( 26.62%)p 1.60( 42.48%)d 1.16( 30.91%) 0.0000 -0.0193 0.4046 0.3028 -0.1022 -0.0157 -0.2217 -0.0188 -0.1844 -0.0136 -0.0797 0.0066 -0.1672 -0.0115 -0.2838 0.4286 0.2052 -0.2387 -0.0071 -0.0908 -0.0630 0.0880 0.0189 -0.4245 0.2150 0.0360 0.0636 94. (0.00012) RY*(10) C 3 s( 20.91%)p 2.00( 41.80%)d 1.78( 37.29%) 0.0000 -0.0028 0.3937 -0.2220 0.0694 -0.0173 -0.2181 0.1969 0.2710 0.0010 -0.0396 0.2674 0.0608 0.0093 -0.1692 -0.3748 -0.1091 -0.3435 0.0875 -0.0561 -0.0148 0.2398 0.0243 -0.0063 -0.2838 0.3231 -0.0288 95. (0.00006) RY*(11) C 3 s( 0.81%)p41.38( 33.73%)d80.32( 65.46%) 96. (0.00005) RY*(12) C 3 s( 0.21%)p99.99( 24.01%)d99.99( 75.78%) 97. (0.00003) RY*(13) C 3 s( 17.27%)p 2.69( 46.36%)d 2.11( 36.37%) 98. (0.00003) RY*(14) C 3 s( 0.41%)p82.10( 33.90%)d99.99( 65.69%) 99. (0.00000) RY*(15) C 3 s( 97.89%)p 0.02( 1.81%)d 0.00( 0.30%) 100. (0.00000) RY*(16) C 3 s( 2.16%)p 1.36( 2.95%)d43.90( 94.89%) 101. (0.00000) RY*(17) C 3 s( 2.62%)p35.62( 93.37%)d 1.53( 4.01%) 102. (0.00000) RY*(18) C 3 s( 4.24%)p18.69( 79.31%)d 3.88( 16.44%) 103. (0.00001) RY*(19) C 3 s( 0.14%)p99.99( 83.03%)d99.99( 16.83%) 104. (0.00001) RY*(20) C 3 s( 9.13%)p 2.47( 22.56%)d 7.48( 68.32%) 105. (0.00000) RY*(21) C 3 s( 6.92%)p 1.84( 12.74%)d11.61( 80.34%) 106. (0.00000) RY*(22) C 3 s( 0.72%)p 6.11( 4.38%)d99.99( 94.90%) 107. (0.00507) RY*( 1) C 4 s( 3.24%)p27.15( 88.07%)d 2.68( 8.69%) -0.0000 0.0184 0.1790 -0.0036 -0.0055 0.0157 -0.4118 0.0861 0.0039 0.0249 -0.8162 -0.0001 -0.0419 0.0069 0.1803 -0.0410 -0.0251 0.1258 -0.0523 -0.0713 0.1231 0.0594 -0.0283 0.0043 -0.1529 -0.0206 -0.1412 108. (0.00319) RY*( 2) C 4 s( 1.33%)p64.34( 85.83%)d 9.62( 12.84%) 0.0000 0.0033 -0.0441 0.1066 0.0047 0.0219 -0.3807 -0.0412 -0.0696 0.0059 -0.0643 -0.0480 -0.0048 0.0119 -0.8237 0.1456 -0.0070 -0.0513 0.1864 -0.1153 -0.0871 -0.0035 0.0747 -0.1846 0.1131 -0.1233 0.0499 109. (0.00125) RY*( 3) C 4 s( 20.26%)p 3.80( 76.91%)d 0.14( 2.83%) 0.0000 0.0047 0.4261 0.1451 0.0024 0.0331 0.5813 0.3100 -0.2027 -0.0274 -0.2462 -0.1004 0.0600 -0.0203 -0.3094 -0.2889 0.1957 -0.1016 -0.0184 0.0170 -0.0367 0.0328 0.0116 0.0763 0.0490 0.0002 -0.0813 110. (0.00085) RY*( 4) C 4 s( 18.80%)p 2.74( 51.58%)d 1.58( 29.61%) 0.0000 -0.0129 0.4215 0.1007 -0.0068 0.0030 -0.3633 0.3340 0.1137 -0.0192 0.2773 -0.2959 -0.0514 0.0149 0.2541 -0.1196 -0.1132 -0.1831 0.0289 -0.2106 -0.2036 -0.0399 0.2345 0.0165 0.3178 -0.1256 -0.0477 111. (0.00069) RY*( 5) C 4 s( 35.32%)p 1.06( 37.56%)d 0.77( 27.12%) -0.0000 0.0055 -0.2864 0.5206 0.0084 0.0016 -0.2125 0.3089 -0.0216 0.0119 0.1067 0.2979 0.0078 -0.0147 -0.0225 -0.3624 0.0467 -0.0799 -0.1331 -0.0293 -0.0016 0.2697 0.0216 0.2244 -0.2431 0.0707 0.2420 112. (0.00024) RY*( 6) C 4 s( 43.40%)p 0.93( 40.30%)d 0.38( 16.29%) 0.0000 0.0002 0.1500 0.6409 -0.0274 -0.0029 0.0970 -0.2539 0.1420 -0.0081 -0.0827 0.0593 -0.2853 0.0058 0.1426 0.3546 0.2665 0.0071 0.1482 -0.1087 -0.0292 -0.2029 -0.2145 0.0691 0.1598 -0.0100 0.1030 113. (0.00021) RY*( 7) C 4 s( 3.57%)p 3.95( 14.12%)d23.05( 82.31%) -0.0000 0.0036 0.1451 0.1165 0.0326 -0.0155 -0.1132 0.1649 0.0102 0.0224 0.0734 0.2361 0.1506 0.0013 -0.0482 0.1159 -0.0271 0.4069 -0.1528 0.6372 -0.1948 -0.1994 0.0114 0.1128 0.0718 -0.3400 -0.1296 114. (0.00014) RY*( 8) C 4 s( 1.09%)p30.82( 33.53%)d60.09( 65.38%) 0.0000 0.0016 0.0587 0.0668 0.0545 0.0209 0.2336 0.0756 -0.0982 -0.0054 -0.1065 0.2322 0.2298 0.0096 0.1603 0.2311 -0.2601 0.1098 -0.0368 -0.2545 -0.0915 0.2576 0.1360 -0.4114 0.0394 -0.3817 0.4072 115. (0.00007) RY*( 9) C 4 s( 5.78%)p 7.95( 45.99%)d 8.34( 48.23%) 116. (0.00007) RY*(10) C 4 s( 0.08%)p99.99( 21.39%)d99.99( 78.53%) 117. (0.00003) RY*(11) C 4 s( 2.81%)p11.55( 32.47%)d23.02( 64.72%) 118. (0.00003) RY*(12) C 4 s( 2.51%)p18.51( 46.56%)d20.25( 50.92%) 119. (0.00003) RY*(13) C 4 s( 14.50%)p 1.68( 24.38%)d 4.22( 61.13%) 120. (0.00001) RY*(14) C 4 s( 4.90%)p 1.05( 5.15%)d18.36( 89.95%) 121. (0.00000) RY*(15) C 4 s( 98.27%)p 0.01( 1.20%)d 0.01( 0.53%) 122. (0.00001) RY*(16) C 4 s( 1.77%)p 4.23( 7.51%)d51.16( 90.72%) 123. (0.00000) RY*(17) C 4 s( 13.83%)p 2.38( 32.95%)d 3.85( 53.22%) 124. (0.00000) RY*(18) C 4 s( 3.21%)p 1.92( 6.16%)d28.23( 90.63%) 125. (0.00000) RY*(19) C 4 s( 15.03%)p 5.26( 79.07%)d 0.39( 5.90%) 126. (0.00000) RY*(20) C 4 s( 0.93%)p 9.73( 9.01%)d97.23( 90.06%) 127. (0.00000) RY*(21) C 4 s( 8.92%)p 9.35( 83.38%)d 0.86( 7.70%) 128. (0.00000) RY*(22) C 4 s( 0.41%)p99.99( 77.37%)d54.26( 22.22%) 129. (0.00455) RY*( 1) C 5 s( 4.58%)p19.79( 90.69%)d 1.03( 4.72%) -0.0000 0.0167 0.2050 0.0593 -0.0032 -0.0331 0.7938 -0.0201 0.0468 0.0155 -0.5000 -0.0239 -0.0178 -0.0054 0.0389 -0.1422 -0.0131 -0.0454 -0.0677 -0.1380 -0.0372 0.0967 -0.0277 -0.0408 0.0289 -0.0176 -0.0851 130. (0.00172) RY*( 2) C 5 s( 2.19%)p29.54( 64.79%)d15.06( 33.02%) 0.0000 -0.0213 0.1365 0.0533 -0.0011 0.0045 0.0634 -0.0432 0.0073 -0.0043 0.4059 -0.0742 -0.0278 -0.0215 0.6387 -0.2459 0.0452 0.0932 0.1528 -0.1697 -0.0051 0.0898 -0.3099 -0.0921 -0.0590 0.0886 -0.3814 131. (0.00089) RY*( 3) C 5 s( 0.08%)p99.99( 94.89%)d64.27( 5.03%) -0.0000 0.0057 0.0208 -0.0174 0.0035 0.0182 0.4588 0.1136 -0.1704 0.0292 0.6556 0.1821 -0.2614 -0.0102 -0.3878 -0.0173 0.1148 0.0297 0.0136 0.0052 0.0499 0.0059 0.1282 0.1700 -0.0343 0.0118 -0.0043 132. (0.00066) RY*( 4) C 5 s( 10.45%)p 6.80( 71.09%)d 1.77( 18.45%) 0.0000 0.0007 0.1944 0.2583 0.0069 0.0128 -0.1527 0.4764 -0.0579 0.0057 -0.1750 0.6151 0.0438 -0.0129 -0.0254 -0.2131 0.0009 0.1815 0.0390 -0.0842 -0.0378 -0.2528 -0.1274 0.1176 0.0536 0.2086 -0.0345 133. (0.00049) RY*( 5) C 5 s( 64.43%)p 0.29( 18.47%)d 0.27( 17.11%) -0.0000 0.0051 -0.3061 0.7419 -0.0119 0.0023 0.1381 -0.1334 -0.0585 0.0010 0.0317 -0.0680 -0.0508 0.0088 0.1021 0.2478 -0.2534 0.2546 0.1330 0.1200 0.0640 -0.1619 0.1525 -0.0927 0.1038 -0.0081 -0.0341 134. (0.00026) RY*( 6) C 5 s( 34.86%)p 1.13( 39.40%)d 0.74( 25.74%) 0.0000 0.0041 0.5728 0.1412 0.0221 0.0076 -0.0679 0.0354 0.0043 -0.0158 0.0153 -0.3616 0.2364 -0.0200 -0.3547 0.2630 0.0747 0.2724 0.0852 0.1318 0.1331 0.0946 -0.1854 -0.0267 -0.0593 0.2390 -0.1902 135. (0.00021) RY*( 7) C 5 s( 2.01%)p 4.84( 9.71%)d43.98( 88.28%) -0.0000 0.0013 0.1055 -0.0894 0.0308 -0.0004 -0.0336 -0.1488 0.0097 -0.0026 -0.0176 0.1270 0.1514 0.0031 -0.0031 -0.0164 0.1846 -0.1104 0.4564 0.0815 -0.1369 0.0790 0.4013 0.0412 0.6245 0.0208 -0.2785 136. (0.00009) RY*( 8) C 5 s( 4.40%)p10.55( 46.42%)d11.18( 49.18%) 137. (0.00010) RY*( 9) C 5 s( 12.40%)p 3.80( 47.07%)d 3.27( 40.53%) 138. (0.00005) RY*(10) C 5 s( 0.53%)p66.63( 35.30%)d99.99( 64.17%) 139. (0.00004) RY*(11) C 5 s( 12.26%)p 2.01( 24.67%)d 5.14( 63.07%) 140. (0.00003) RY*(12) C 5 s( 7.58%)p 3.00( 22.74%)d 9.19( 69.68%) 141. (0.00001) RY*(13) C 5 s( 25.27%)p 1.03( 25.95%)d 1.93( 48.78%) 142. (0.00001) RY*(14) C 5 s( 1.55%)p13.48( 20.89%)d50.06( 77.56%) 143. (0.00000) RY*(15) C 5 s( 98.80%)p 0.01( 0.85%)d 0.00( 0.35%) 144. (0.00000) RY*(16) C 5 s( 0.75%)p11.93( 8.97%)d99.99( 90.28%) 145. (0.00000) RY*(17) C 5 s( 3.04%)p22.16( 67.27%)d 9.78( 29.69%) 146. (0.00000) RY*(18) C 5 s( 1.20%)p66.09( 79.25%)d16.31( 19.55%) 147. (0.00001) RY*(19) C 5 s( 8.39%)p 1.66( 13.90%)d 9.26( 77.70%) 148. (0.00000) RY*(20) C 5 s( 0.51%)p99.99( 59.42%)d78.82( 40.07%) 149. (0.00001) RY*(21) C 5 s( 3.12%)p15.11( 47.20%)d15.91( 49.68%) 150. (0.00001) RY*(22) C 5 s( 1.64%)p 7.00( 11.44%)d53.16( 86.92%) 151. (0.00461) RY*( 1) C 6 s( 3.85%)p23.61( 90.97%)d 1.34( 5.18%) -0.0000 0.0157 0.1849 0.0641 -0.0021 -0.0019 0.1459 0.1395 0.0250 -0.0132 0.4082 0.0135 0.0125 0.0331 -0.8322 0.0811 -0.0308 0.0913 -0.0016 -0.1406 -0.0886 -0.0240 -0.0529 0.0234 -0.0473 -0.0751 0.0632 152. (0.00176) RY*( 2) C 6 s( 1.81%)p37.84( 68.63%)d16.30( 29.56%) 0.0000 -0.0203 0.1311 -0.0228 -0.0034 0.0199 -0.7485 0.2144 -0.0418 0.0022 -0.2415 0.0014 0.0021 -0.0028 -0.1291 0.0466 -0.0273 -0.0182 -0.2055 -0.0469 -0.0909 0.1133 0.0813 0.0848 -0.4352 -0.1424 0.0787 153. (0.00085) RY*( 3) C 6 s( 0.82%)p99.99( 94.87%)d 5.27( 4.31%) -0.0000 0.0049 0.0325 0.0843 0.0019 0.0105 0.2948 0.0619 -0.0854 -0.0341 -0.7295 -0.3203 0.3119 -0.0127 -0.3100 -0.0712 0.1262 -0.0718 0.1009 -0.0479 0.0243 0.0553 0.0394 0.0927 -0.0227 0.1049 -0.0137 154. (0.00064) RY*( 4) C 6 s( 12.89%)p 5.60( 72.23%)d 1.15( 14.88%) 0.0000 0.0001 0.1659 0.3184 0.0032 0.0127 0.0412 0.2358 0.0173 -0.0070 0.3095 -0.6703 -0.0480 -0.0042 0.2131 -0.2618 0.0552 -0.2942 -0.1565 -0.0659 0.0095 0.0484 0.0604 0.0899 -0.0069 -0.1218 0.0665 155. (0.00052) RY*( 5) C 6 s( 63.91%)p 0.31( 19.86%)d 0.25( 16.23%) -0.0000 0.0020 -0.1462 0.7859 -0.0085 -0.0051 -0.1435 -0.2579 0.2304 0.0024 -0.0419 0.1608 0.0075 -0.0016 -0.0951 0.1307 0.0680 -0.1340 0.1177 0.0808 0.0405 0.1774 0.1241 -0.2732 0.0263 -0.0087 0.0030 156. (0.00026) RY*( 6) C 6 s( 9.33%)p 2.22( 20.75%)d 7.49( 69.92%) 0.0000 -0.0024 0.2474 0.1787 -0.0133 0.0179 0.1596 0.0409 0.1038 0.0004 -0.0650 0.2867 0.1094 0.0064 0.0943 -0.2482 -0.0166 0.0033 -0.2528 -0.1300 0.2367 0.0742 -0.6030 0.0128 -0.2274 -0.1670 -0.3368 157. (0.00016) RY*( 7) C 6 s( 29.01%)p 1.19( 34.67%)d 1.25( 36.32%) 0.0000 0.0006 0.5048 0.1837 0.0395 0.0235 0.3570 0.0203 -0.1924 0.0078 -0.0910 0.2631 -0.1657 0.0032 0.2183 0.1661 -0.0303 0.1768 -0.0570 -0.0727 0.0047 0.0456 0.3806 0.1070 -0.2025 -0.1402 0.3230 158. (0.00012) RY*( 8) C 6 s( 4.86%)p 6.67( 32.42%)d12.90( 62.72%) -0.0000 0.0019 0.0801 0.1984 0.0533 -0.0141 -0.0945 -0.2163 -0.3337 -0.0026 0.0042 -0.2236 -0.0063 0.0055 0.0152 0.3261 -0.0176 0.1449 -0.2030 -0.1438 0.0944 -0.6300 -0.0300 -0.1149 -0.0899 0.1856 -0.2861 159. (0.00006) RY*( 9) C 6 s( 0.32%)p79.90( 25.92%)d99.99( 73.76%) 160. (0.00006) RY*(10) C 6 s( 1.42%)p33.42( 47.45%)d36.01( 51.13%) 161. (0.00005) RY*(11) C 6 s( 16.03%)p 1.20( 19.22%)d 4.04( 64.75%) 162. (0.00002) RY*(12) C 6 s( 0.85%)p29.11( 24.70%)d87.75( 74.46%) 163. (0.00001) RY*(13) C 6 s( 8.95%)p 7.60( 68.00%)d 2.58( 23.06%) 164. (0.00001) RY*(14) C 6 s( 6.93%)p 3.03( 20.95%)d10.41( 72.12%) 165. (0.00000) RY*(15) C 6 s( 3.55%)p15.52( 55.06%)d11.67( 41.40%) 166. (0.00000) RY*(16) C 6 s( 2.70%)p 4.18( 11.28%)d31.87( 86.02%) 167. (0.00000) RY*(17) C 6 s( 11.20%)p 7.67( 85.91%)d 0.26( 2.90%) 168. (0.00000) RY*(18) C 6 s( 99.09%)p 0.01( 0.79%)d 0.00( 0.12%) 169. (0.00001) RY*(19) C 6 s( 6.91%)p 1.82( 12.55%)d11.65( 80.54%) 170. (0.00001) RY*(20) C 6 s( 12.02%)p 1.11( 13.30%)d 6.21( 74.69%) 171. (0.00000) RY*(21) C 6 s( 1.71%)p45.83( 78.39%)d11.64( 19.90%) 172. (0.00000) RY*(22) C 6 s( 1.86%)p 1.34( 2.48%)d51.45( 95.66%) 173. (0.00101) RY*( 1) H 7 s( 96.91%)p 0.03( 3.09%) -0.0042 0.9844 0.0021 -0.1566 -0.0711 -0.0363 174. (0.00012) RY*( 2) H 7 s( 14.84%)p 5.74( 85.16%) 0.0010 -0.0649 0.3798 0.0182 -0.9226 -0.0100 175. (0.00012) RY*( 3) H 7 s( 15.35%)p 5.52( 84.65%) -0.0003 -0.0595 0.3872 -0.5937 0.1444 0.6879 176. (0.00008) RY*( 4) H 7 s( 70.86%)p 0.41( 29.14%) 177. (0.00003) RY*( 5) H 7 s( 2.07%)p47.34( 97.93%) 178. (0.00054) RY*( 1) H 8 s( 95.11%)p 0.05( 4.89%) -0.0041 0.9752 0.0096 -0.1862 -0.0966 0.0703 179. (0.00015) RY*( 2) H 8 s( 49.18%)p 1.03( 50.82%) -0.0003 -0.0657 0.6982 -0.5726 0.2723 -0.3258 180. (0.00013) RY*( 3) H 8 s( 4.60%)p20.75( 95.40%) -0.0001 -0.0403 0.2106 0.0907 -0.8726 -0.4293 181. (0.00006) RY*( 4) H 8 s( 47.27%)p 1.12( 52.73%) 182. (0.00003) RY*( 5) H 8 s( 3.88%)p24.78( 96.12%) 183. (0.00108) RY*( 1) H 9 s( 97.83%)p 0.02( 2.17%) -0.0042 0.9891 0.0002 0.0325 0.0877 0.1139 184. (0.00012) RY*( 2) H 9 s( 7.90%)p11.66( 92.10%) -0.0003 -0.0273 0.2797 -0.8325 -0.0049 0.4775 185. (0.00013) RY*( 3) H 9 s( 2.21%)p44.31( 97.79%) 0.0004 -0.0824 0.1236 0.0108 0.9877 -0.0481 186. (0.00008) RY*( 4) H 9 s( 89.25%)p 0.12( 10.75%) 187. (0.00003) RY*( 5) H 9 s( 2.85%)p34.09( 97.15%) 188. (0.00060) RY*( 1) H 10 s( 96.21%)p 0.04( 3.79%) -0.0036 0.9808 0.0066 -0.0564 0.1154 0.1462 189. (0.00014) RY*( 2) H 10 s( 45.82%)p 1.18( 54.18%) 0.0011 -0.0485 0.6752 0.1248 -0.3620 0.6286 190. (0.00012) RY*( 3) H 10 s( 7.91%)p11.65( 92.09%) -0.0002 -0.0605 0.2746 0.5873 0.7587 0.0207 191. (0.00006) RY*( 4) H 10 s( 46.25%)p 1.16( 53.75%) 192. (0.00003) RY*( 5) H 10 s( 3.84%)p25.06( 96.16%) 193. (0.00126) RY*( 1) H 11 s( 97.70%)p 0.02( 2.30%) -0.0044 0.9884 -0.0002 -0.0104 0.0987 -0.1145 194. (0.00012) RY*( 2) H 11 s( 13.54%)p 6.38( 86.46%) 0.0002 -0.0641 0.3624 0.3714 0.8414 0.1366 195. (0.00012) RY*( 3) H 11 s( 5.97%)p15.76( 94.03%) -0.0019 0.0519 0.2387 -0.7339 0.1242 0.6215 196. (0.00007) RY*( 4) H 11 s( 57.43%)p 0.74( 42.57%) 197. (0.00004) RY*( 5) H 11 s( 25.38%)p 2.94( 74.62%) 198. (0.00062) RY*( 1) H 12 s( 94.44%)p 0.06( 5.56%) -0.0045 0.9718 0.0027 0.0552 0.2282 -0.0207 199. (0.00015) RY*( 2) H 12 s( 46.88%)p 1.13( 53.12%) -0.0005 -0.0321 0.6840 -0.6545 0.2714 -0.1707 200. (0.00011) RY*( 3) H 12 s( 1.45%)p68.18( 98.55%) -0.0009 0.0434 0.1121 -0.1639 -0.0579 0.9774 201. (0.00006) RY*( 4) H 12 s( 51.66%)p 0.94( 48.34%) 202. (0.00004) RY*( 5) H 12 s( 5.60%)p16.86( 94.40%) 203. (0.00038) RY*( 1) H 13 s( 90.38%)p 0.11( 9.62%) -0.0051 0.9383 -0.1528 -0.1183 0.1265 -0.2574 204. (0.00026) RY*( 2) H 13 s( 84.36%)p 0.19( 15.64%) 0.0060 0.2673 0.8787 0.0297 -0.1608 0.3600 205. (0.00012) RY*( 3) H 13 s( 5.49%)p17.20( 94.51%) 0.0061 -0.1454 0.1838 -0.8279 -0.3047 -0.4085 206. (0.00007) RY*( 4) H 13 s( 4.94%)p19.24( 95.06%) 207. (0.00005) RY*( 5) H 13 s( 14.87%)p 5.73( 85.13%) 208. (0.00169) RY*( 1)Br 14 s( 16.27%)p 2.19( 35.62%)d 2.96( 48.11%) -0.0000 -0.0000 -0.0000 0.0111 0.3981 -0.0641 0.0005 -0.0002 0.0002 0.0000 -0.0000 0.0454 0.4582 0.0410 -0.0503 -0.0008 0.0009 0.0000 -0.0000 0.0002 -0.1087 0.0547 -0.0050 0.0010 0.0001 -0.0000 -0.0000 0.0355 0.3340 0.1010 -0.0456 0.0030 0.0005 0.0000 0.0002 -0.0467 -0.0007 0.0000 -0.5529 0.0134 -0.0123 -0.0000 0.0427 0.0206 0.0031 -0.0000 -0.3972 0.0851 0.0040 -0.0000 0.0259 0.0699 0.0050 209. (0.00125) RY*( 2)Br 14 s( 6.41%)p 8.16( 52.27%)d 6.45( 41.32%) 0.0000 0.0000 0.0000 -0.0009 -0.0282 0.2502 0.0253 0.0000 -0.0001 -0.0000 0.0000 -0.0047 0.2638 0.0374 -0.0101 0.0029 -0.0008 -0.0000 0.0000 -0.0027 -0.1840 0.0930 -0.0000 -0.0019 0.0001 0.0000 0.0000 -0.0016 -0.5633 0.3011 -0.0276 -0.0180 0.0001 -0.0000 0.1119 -0.0306 -0.0031 -0.0000 0.1280 -0.1083 -0.0197 0.0000 0.1519 -0.0117 -0.0022 0.0000 -0.2166 -0.0015 0.0020 0.0000 0.5484 0.0047 -0.0178 210. (0.00102) RY*( 3)Br 14 s( 1.39%)p38.13( 52.89%)d32.97( 45.73%) 0.0000 -0.0000 0.0000 -0.0001 -0.0075 0.1159 -0.0195 -0.0001 -0.0000 -0.0000 0.0000 -0.0065 -0.0998 0.0863 0.0223 0.0081 -0.0003 0.0000 0.0000 -0.0177 -0.6430 0.2362 0.0172 0.0047 0.0004 0.0000 0.0000 0.0024 0.0276 -0.2004 -0.0026 -0.0017 -0.0001 -0.0000 0.4069 -0.1152 0.0075 0.0000 -0.1091 -0.0840 0.0051 0.0000 0.3805 -0.0872 0.0008 -0.0000 0.2381 0.0383 -0.0072 0.0000 -0.2208 0.0011 0.0085 211. (0.00048) RY*( 4)Br 14 s( 46.14%)p 0.43( 19.72%)d 0.74( 34.14%) -0.0000 -0.0000 0.0000 0.0043 0.1633 0.6589 -0.0260 0.0001 0.0001 -0.0000 -0.0000 0.0049 -0.0630 0.2557 -0.0099 0.0181 0.0000 0.0000 0.0000 0.0063 0.1739 -0.1472 0.0511 -0.0084 0.0004 -0.0000 -0.0000 0.0125 -0.2290 -0.1135 -0.0854 -0.0012 0.0003 0.0000 0.0047 0.0554 0.0054 -0.0000 -0.3463 -0.2487 -0.0166 -0.0000 -0.2968 -0.0094 0.0084 -0.0000 0.1618 0.0554 -0.0116 0.0000 -0.1923 -0.0385 0.0078 212. (0.00039) RY*( 5)Br 14 s( 13.41%)p 1.75( 23.42%)d 4.71( 63.17%) 0.0000 0.0000 -0.0000 -0.0020 -0.0241 0.3643 0.0282 0.0011 0.0002 0.0000 0.0000 0.0003 -0.2959 -0.0337 -0.1025 -0.0012 0.0006 -0.0000 -0.0000 -0.0055 0.0140 0.1590 0.0324 0.0094 -0.0002 0.0000 0.0000 -0.0101 0.1874 0.2703 -0.0058 0.0059 0.0001 -0.0000 0.1949 0.0652 0.0025 0.0000 0.2397 0.1381 -0.0310 0.0000 -0.0141 -0.0956 -0.0024 0.0000 -0.5957 -0.2166 0.0003 -0.0000 -0.3035 -0.0929 -0.0043 213. (0.00028) RY*( 6)Br 14 s( 3.91%)p 1.02( 4.00%)d23.54( 92.09%) -0.0000 -0.0000 0.0000 0.0011 0.0272 0.1959 0.0027 0.0005 -0.0000 -0.0000 -0.0000 0.0008 -0.0577 0.0868 -0.0281 0.0055 0.0001 -0.0000 -0.0000 0.0043 0.0872 0.0729 -0.1092 -0.0008 -0.0005 -0.0000 -0.0000 0.0012 -0.0494 -0.0296 -0.0124 0.0001 0.0000 0.0000 -0.6500 -0.1716 -0.0400 -0.0000 0.0123 -0.0379 -0.0007 -0.0000 0.6287 0.1984 -0.0190 -0.0000 -0.0556 -0.0200 -0.0026 0.0000 -0.1644 -0.0095 0.0055 214. (0.00012) RY*( 7)Br 14 s( 0.46%)p99.99( 93.26%)d13.58( 6.28%) 0.0000 0.0000 -0.0000 -0.0001 -0.0229 0.0560 0.0310 0.0007 -0.0002 0.0000 0.0000 0.0010 -0.1203 0.0600 -0.0438 -0.0049 -0.0004 -0.0000 -0.0000 -0.0009 -0.3675 -0.8449 -0.1200 -0.0193 0.0012 0.0000 0.0000 -0.0041 0.1327 0.1762 -0.0071 0.0108 -0.0004 0.0000 -0.0086 -0.1631 0.0057 0.0000 0.0407 0.0373 -0.0051 0.0000 0.0165 0.1559 0.0093 0.0000 -0.0487 -0.0541 -0.0016 -0.0000 0.0540 0.0099 -0.0026 215. (0.00008) RY*( 8)Br 14 s( 7.53%)p 7.32( 55.11%)d 4.96( 37.37%) 216. (0.00003) RY*( 9)Br 14 s( 7.06%)p 8.76( 61.86%)d 4.40( 31.08%) 217. (0.00002) RY*(10)Br 14 s( 5.75%)p10.85( 62.41%)d 5.54( 31.84%) 218. (0.00002) RY*(11)Br 14 s( 2.34%)p18.81( 43.99%)d22.96( 53.67%) 219. (0.00000) RY*(12)Br 14 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 220. (0.00000) RY*(13)Br 14 s( 1.11%)p79.44( 88.25%)d 9.57( 10.64%) 221. (0.00000) RY*(14)Br 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 222. (0.00000) RY*(15)Br 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 223. (0.00000) RY*(16)Br 14 s( 65.83%)p 0.29( 19.10%)d 0.23( 15.07%) 224. (0.00000) RY*(17)Br 14 s( 98.44%)p 0.01( 0.75%)d 0.01( 0.81%) 225. (0.00000) RY*(18)Br 14 s( 0.14%)p99.99( 95.60%)d30.77( 4.26%) 226. (0.00000) RY*(19)Br 14 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 227. (0.00000) RY*(20)Br 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 228. (0.00000) RY*(21)Br 14 s( 16.64%)p 3.76( 62.54%)d 1.25( 20.82%) 229. (0.00000) RY*(22)Br 14 s( 0.11%)p99.99( 12.59%)d99.99( 87.30%) 230. (0.00000) RY*(23)Br 14 s( 0.01%)p15.72( 0.20%)d99.99( 99.79%) 231. (0.00001) RY*(24)Br 14 s( 0.23%)p99.99( 93.60%)d27.04( 6.17%) 232. (0.00000) RY*(25)Br 14 s( 5.49%)p 0.23( 1.25%)d16.99( 93.26%) 233. (0.00000) RY*(26)Br 14 s( 0.17%)p 3.20( 0.53%)d99.99( 99.30%) 234. (0.00000) RY*(27)Br 14 s( 0.04%)p99.99( 99.93%)d 0.82( 0.03%) 235. (0.00000) RY*(28)Br 14 s( 0.11%)p31.13( 3.41%)d99.99( 96.48%) 236. (0.00000) RY*(29)Br 14 s( 0.04%)p 3.89( 0.18%)d99.99( 99.78%) 237. (0.00000) RY*(30)Br 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 238. (0.00000) RY*(31)Br 14 s( 0.65%)p15.81( 10.25%)d99.99( 89.11%) 239. (0.00000) RY*(32)Br 14 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 240. (0.00000) RY*(33)Br 14 s( 99.85%)p 0.00( 0.11%)d 0.00( 0.04%) 241. (0.00000) RY*(34)Br 14 s( 0.37%)p20.16( 7.42%)d99.99( 92.22%) 242. (0.00000) RY*(35)Br 14 s( 0.02%)p 9.74( 0.19%)d99.99( 99.79%) 243. (0.00039) RY*( 1) H 15 s( 86.46%)p 0.16( 13.54%) -0.0054 0.9177 -0.1497 -0.1400 -0.2004 -0.2751 244. (0.00025) RY*( 2) H 15 s( 87.65%)p 0.14( 12.35%) 0.0059 0.2717 0.8959 -0.0280 0.1986 0.2886 245. (0.00011) RY*( 3) H 15 s( 2.45%)p39.87( 97.55%) -0.0081 0.1408 -0.0677 0.7385 -0.4609 0.4666 246. (0.00007) RY*( 4) H 15 s( 3.85%)p24.94( 96.15%) 247. (0.00004) RY*( 5) H 15 s( 19.64%)p 4.09( 80.36%) 248. (0.00087) RY*( 1) H 16 s( 95.69%)p 0.05( 4.31%) -0.0042 0.9782 0.0019 0.0881 -0.1834 0.0415 249. (0.00013) RY*( 2) H 16 s( 31.21%)p 2.20( 68.79%) -0.0012 -0.0296 0.5579 -0.6809 -0.4727 0.0285 250. (0.00012) RY*( 3) H 16 s( 1.79%)p54.89( 98.21%) 0.0026 -0.0870 0.1016 0.3748 -0.4622 -0.7924 251. (0.00007) RY*( 4) H 16 s( 67.86%)p 0.47( 32.14%) 252. (0.00004) RY*( 5) H 16 s( 3.48%)p27.76( 96.52%) 253. (0.00072) RY*( 1) H 17 s( 95.43%)p 0.05( 4.57%) -0.0040 0.9769 -0.0024 0.0031 -0.1899 -0.0983 254. (0.00014) RY*( 2) H 17 s( 41.64%)p 1.40( 58.36%) -0.0015 0.0129 0.6452 -0.3749 -0.2641 0.6109 255. (0.00010) RY*( 3) H 17 s( 4.18%)p22.93( 95.82%) 256. (0.00006) RY*( 4) H 17 s( 48.22%)p 1.07( 51.78%) 257. (0.00003) RY*( 5) H 17 s( 10.56%)p 8.47( 89.44%) 258. (0.01931) BD*( 1) C 1 - C 2 ( 52.63%) 0.7255* C 1 s( 26.99%)p 2.70( 72.88%)d 0.01( 0.14%) 0.0002 0.5190 0.0233 0.0041 -0.0001 -0.6263 0.0277 0.0084 0.0024 -0.3975 -0.0059 0.0054 -0.0003 0.4212 -0.0139 -0.0065 -0.0010 0.0189 0.0035 -0.0260 0.0016 -0.0156 0.0001 0.0060 0.0034 -0.0039 0.0006 ( 47.37%) -0.6883* C 2 s( 34.96%)p 1.86( 64.93%)d 0.00( 0.11%) -0.0000 0.5912 0.0077 -0.0046 0.0011 0.5653 0.0084 -0.0053 0.0020 0.3552 -0.0401 -0.0051 -0.0014 -0.4491 -0.0140 0.0044 -0.0016 0.0112 0.0042 -0.0270 -0.0026 -0.0075 -0.0038 0.0112 0.0022 0.0014 -0.0001 259. (0.01329) BD*( 1) C 1 - C 6 ( 47.80%) 0.6914* C 1 s( 29.39%)p 2.40( 70.51%)d 0.00( 0.09%) -0.0001 -0.5420 -0.0111 0.0057 -0.0004 -0.6108 0.0186 0.0080 0.0005 0.5190 0.0246 -0.0087 -0.0019 0.2480 -0.0079 -0.0042 -0.0010 0.0217 0.0017 0.0088 -0.0013 -0.0058 -0.0020 0.0086 -0.0053 0.0155 -0.0034 ( 52.20%) -0.7225* C 6 s( 26.54%)p 2.76( 73.35%)d 0.00( 0.11%) -0.0002 -0.5150 -0.0156 -0.0001 0.0001 0.6359 0.0061 -0.0100 -0.0013 -0.5151 0.0309 0.0073 0.0007 -0.2503 -0.0033 0.0047 0.0022 0.0200 0.0033 0.0153 -0.0024 -0.0079 -0.0001 -0.0115 0.0035 0.0138 -0.0032 260. (0.01311) BD*( 1) C 1 - H 16 ( 37.32%) 0.6109* C 1 s( 21.97%)p 3.55( 77.92%)d 0.00( 0.11%) 0.0001 -0.4684 0.0171 -0.0016 0.0001 0.3464 0.0173 0.0040 0.0007 -0.4149 0.0081 -0.0024 -0.0003 0.6976 0.0076 0.0053 0.0024 0.0107 0.0015 -0.0233 -0.0013 0.0162 0.0034 -0.0058 0.0047 -0.0081 -0.0026 ( 62.68%) -0.7917* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0013 0.0000 -0.0061 0.0107 -0.0123 261. (0.01144) BD*( 1) C 1 - H 17 ( 37.57%) 0.6130* C 1 s( 21.71%)p 3.60( 78.18%)d 0.01( 0.11%) 0.0004 -0.4658 0.0130 -0.0008 0.0001 -0.3346 -0.0005 -0.0043 -0.0018 -0.6306 -0.0039 -0.0080 -0.0006 -0.5212 -0.0215 -0.0048 -0.0010 -0.0111 -0.0019 -0.0087 -0.0036 -0.0258 -0.0012 0.0087 0.0042 -0.0111 0.0027 ( 62.43%) -0.7901* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0006 -0.0003 0.0065 0.0140 0.0078 262. (0.01836) BD*( 1) C 2 - C 3 ( 50.05%) 0.7074* C 2 s( 32.01%)p 2.12( 67.76%)d 0.01( 0.23%) 0.0001 0.5656 0.0141 -0.0070 -0.0007 0.0534 0.0044 0.0054 0.0037 -0.8012 0.0135 0.0091 -0.0043 0.1770 -0.0340 0.0010 -0.0008 0.0104 -0.0042 0.0064 -0.0014 0.0003 -0.0048 -0.0357 -0.0064 -0.0282 -0.0001 ( 49.95%) -0.7068* C 3 s( 31.71%)p 2.15( 68.06%)d 0.01( 0.23%) 0.0001 0.5629 0.0136 -0.0085 -0.0008 0.1038 0.0038 0.0040 0.0038 0.8173 -0.0226 -0.0085 0.0035 -0.0115 -0.0329 0.0032 -0.0018 -0.0042 0.0046 0.0069 -0.0019 -0.0198 0.0030 -0.0338 -0.0072 -0.0248 -0.0016 263. (0.15719) BD*( 1) C 2 -Br 14 ( 67.06%) 0.8189* C 2 s( 4.94%)p19.14( 94.56%)d 0.10( 0.49%) -0.0002 0.2152 -0.0551 -0.0073 -0.0011 -0.7178 -0.0356 0.0147 0.0068 -0.0397 -0.0218 0.0070 0.0007 -0.6525 -0.0322 0.0034 0.0046 0.0344 -0.0091 0.0501 -0.0047 0.0274 -0.0069 0.0177 0.0037 -0.0017 0.0017 ( 32.94%) -0.5739*Br 14 s( 4.03%)p23.78( 95.83%)d 0.03( 0.14%) -0.0000 -0.0000 0.0001 0.1997 -0.0203 0.0008 -0.0000 0.0000 0.0000 0.0000 0.0001 0.5451 -0.0144 -0.0052 -0.0007 0.0003 -0.0000 0.0000 0.0000 0.7406 -0.0061 0.0015 0.0004 -0.0002 0.0000 0.0000 0.0001 0.3351 -0.0111 -0.0019 0.0003 0.0000 -0.0000 -0.0000 0.0150 -0.0031 0.0001 0.0000 0.0298 0.0023 0.0003 -0.0000 0.0083 -0.0035 0.0001 -0.0000 0.0120 -0.0004 0.0002 0.0000 -0.0045 -0.0002 0.0001 264. (0.01683) BD*( 1) C 2 - H 15 ( 36.85%) 0.6070* C 2 s( 28.20%)p 2.54( 71.70%)d 0.00( 0.10%) 0.0003 -0.5309 0.0040 -0.0128 0.0002 0.3942 0.0137 0.0096 -0.0002 -0.4750 0.0067 -0.0081 -0.0017 -0.5791 -0.0099 -0.0122 -0.0017 0.0125 0.0075 0.0199 0.0058 -0.0148 -0.0081 -0.0047 0.0005 -0.0046 -0.0028 ( 63.15%) -0.7947* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 0.0000 -0.0131 0.0100 0.0137 265. (0.02052) BD*( 1) C 3 - C 4 ( 47.60%) 0.6899* C 3 s( 34.95%)p 1.86( 64.94%)d 0.00( 0.11%) 0.0000 -0.5911 -0.0064 0.0048 -0.0011 -0.5324 -0.0081 0.0057 -0.0026 0.4793 -0.0366 -0.0053 -0.0007 0.3661 0.0262 -0.0037 0.0022 0.0178 0.0047 0.0238 0.0017 -0.0115 -0.0042 -0.0071 -0.0004 -0.0004 0.0021 ( 52.40%) -0.7239* C 4 s( 27.09%)p 2.69( 72.77%)d 0.01( 0.14%) -0.0002 -0.5200 -0.0226 -0.0042 0.0002 0.6100 -0.0293 -0.0071 -0.0003 -0.4982 -0.0045 0.0080 0.0005 -0.3258 0.0158 0.0053 0.0030 0.0266 0.0014 0.0200 -0.0014 -0.0135 -0.0031 -0.0007 -0.0029 0.0076 0.0018 266. (0.01795) BD*( 1) C 3 - H 13 ( 36.68%) 0.6057* C 3 s( 28.33%)p 2.53( 71.58%)d 0.00( 0.09%) 0.0003 -0.5321 0.0013 -0.0133 0.0001 0.3974 0.0128 0.0093 -0.0002 0.3050 -0.0094 0.0047 0.0014 -0.6813 -0.0099 -0.0144 -0.0019 -0.0061 -0.0056 0.0213 0.0078 0.0101 0.0058 -0.0072 -0.0019 -0.0111 -0.0056 ( 63.32%) -0.7957* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0018 0.0001 -0.0129 -0.0059 0.0162 267. (0.17158) BD*( 1) C 3 -Br 14 ( 66.81%) 0.8174* C 3 s( 5.12%)p18.43( 94.36%)d 0.10( 0.52%) 0.0002 -0.2191 0.0564 0.0018 0.0010 0.7353 0.0301 -0.0158 -0.0072 0.0666 -0.0166 0.0064 -0.0004 0.6289 0.0364 -0.0045 -0.0049 0.0245 -0.0073 -0.0577 0.0066 0.0237 -0.0083 -0.0211 -0.0027 -0.0090 0.0013 ( 33.19%) -0.5761*Br 14 s( 4.49%)p21.26( 95.38%)d 0.03( 0.14%) 0.0000 0.0000 -0.0001 -0.2108 0.0206 -0.0018 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.5126 0.0137 0.0049 0.0006 -0.0003 0.0000 0.0000 0.0000 0.6631 -0.0037 0.0020 0.0006 -0.0001 0.0000 -0.0000 -0.0001 -0.5009 0.0129 0.0017 -0.0005 0.0000 0.0000 -0.0000 0.0089 -0.0038 0.0002 -0.0000 -0.0323 -0.0016 -0.0004 -0.0000 0.0080 -0.0032 0.0001 -0.0000 -0.0124 0.0010 -0.0003 -0.0000 0.0006 0.0014 -0.0002 268. (0.01373) BD*( 1) C 4 - C 5 ( 47.87%) 0.6918* C 4 s( 29.49%)p 2.39( 70.41%)d 0.00( 0.10%) -0.0001 -0.5430 -0.0105 0.0058 -0.0004 -0.4036 0.0083 0.0064 0.0017 -0.3504 -0.0325 0.0078 0.0020 0.6457 -0.0132 -0.0087 0.0003 -0.0080 -0.0030 0.0144 0.0003 0.0234 -0.0021 0.0085 -0.0047 -0.0040 -0.0036 ( 52.13%) -0.7220* C 5 s( 26.55%)p 2.76( 73.34%)d 0.00( 0.11%) -0.0002 -0.5151 -0.0140 -0.0000 0.0001 0.4256 0.0032 -0.0075 -0.0022 0.3704 -0.0337 -0.0032 -0.0000 -0.6432 -0.0004 0.0106 0.0008 -0.0082 -0.0011 0.0243 -0.0030 0.0114 0.0047 -0.0027 -0.0006 -0.0150 0.0024 269. (0.01691) BD*( 1) C 4 - H 11 ( 37.74%) 0.6143* C 4 s( 20.54%)p 3.86( 79.32%)d 0.01( 0.14%) 0.0003 -0.4529 0.0175 0.0005 0.0005 -0.5834 -0.0026 -0.0049 -0.0015 0.1799 -0.0177 0.0005 0.0003 -0.6480 -0.0135 -0.0051 -0.0009 0.0010 0.0022 -0.0287 -0.0031 -0.0005 0.0046 -0.0098 0.0008 -0.0209 0.0019 ( 62.26%) -0.7891* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0023 -0.0003 0.0112 -0.0067 0.0118 270. (0.01222) BD*( 1) C 4 - H 12 ( 37.30%) 0.6108* C 4 s( 22.90%)p 3.36( 77.00%)d 0.00( 0.10%) -0.0002 0.4784 -0.0117 0.0029 0.0002 -0.3484 -0.0209 -0.0041 -0.0007 -0.7702 -0.0086 -0.0091 -0.0012 -0.2340 -0.0031 -0.0024 -0.0022 0.0225 0.0015 0.0043 0.0030 0.0094 0.0007 -0.0085 -0.0053 -0.0151 -0.0011 ( 62.70%) -0.7918* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 0.0051 0.0155 0.0027 271. (0.01140) BD*( 1) C 5 - C 6 ( 49.97%) 0.7069* C 5 s( 27.86%)p 2.59( 72.04%)d 0.00( 0.11%) -0.0002 -0.5276 -0.0153 0.0010 0.0001 -0.2721 0.0271 0.0017 -0.0014 -0.7765 0.0065 0.0114 0.0026 -0.2051 -0.0174 0.0051 0.0005 -0.0115 -0.0004 -0.0010 -0.0032 -0.0199 0.0043 0.0212 -0.0020 0.0070 0.0039 ( 50.03%) -0.7073* C 6 s( 28.13%)p 2.55( 71.77%)d 0.00( 0.10%) -0.0002 -0.5302 -0.0140 0.0029 0.0001 0.2801 0.0213 -0.0053 -0.0007 0.7671 -0.0112 -0.0120 -0.0024 0.2227 -0.0229 -0.0009 0.0020 -0.0212 0.0028 -0.0027 -0.0016 -0.0094 -0.0002 0.0125 0.0034 0.0158 -0.0042 272. (0.01553) BD*( 1) C 5 - H 9 ( 39.19%) 0.6260* C 5 s( 22.55%)p 3.43( 77.34%)d 0.00( 0.11%) -0.0001 0.4746 -0.0164 -0.0017 -0.0002 -0.5279 -0.0194 -0.0039 -0.0017 0.0480 0.0123 0.0013 0.0002 -0.7013 0.0087 -0.0027 -0.0013 -0.0041 0.0002 0.0280 0.0010 -0.0061 0.0040 0.0135 -0.0008 0.0066 0.0067 ( 60.81%) -0.7798* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0021 0.0002 0.0087 0.0004 0.0158 273. (0.01072) BD*( 1) C 5 - H 10 ( 38.15%) 0.6177* C 5 s( 23.01%)p 3.34( 76.91%)d 0.00( 0.08%) 0.0002 -0.4796 0.0087 -0.0026 -0.0003 -0.6810 -0.0177 -0.0087 -0.0020 0.5049 0.0097 0.0075 0.0008 0.2232 -0.0104 0.0048 0.0002 0.0223 0.0037 0.0071 0.0015 -0.0038 -0.0031 -0.0054 -0.0019 0.0141 -0.0002 ( 61.85%) -0.7864* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0008 -0.0003 0.0130 -0.0101 -0.0063 274. (0.01397) BD*( 1) C 6 - H 7 ( 39.36%) 0.6274* C 6 s( 22.18%)p 3.50( 77.71%)d 0.01( 0.11%) 0.0001 -0.4706 0.0176 0.0010 0.0001 -0.5777 0.0129 -0.0022 -0.0010 0.0776 0.0083 0.0012 0.0000 -0.6608 -0.0186 -0.0057 -0.0021 0.0049 -0.0022 -0.0257 -0.0027 0.0064 -0.0007 -0.0053 -0.0062 -0.0174 0.0030 ( 60.64%) -0.7787* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0017 -0.0001 0.0135 -0.0008 0.0113 275. (0.00963) BD*( 1) C 6 - H 8 ( 38.23%) 0.6183* C 6 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0002 -0.4808 0.0080 -0.0036 -0.0003 -0.4253 0.0045 -0.0070 -0.0007 -0.3710 -0.0090 -0.0053 -0.0003 0.6700 0.0183 0.0081 0.0021 -0.0080 -0.0032 0.0171 0.0021 0.0164 0.0026 0.0023 -0.0031 -0.0119 -0.0014 ( 61.77%) -0.7859* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0005 -0.0003 0.0109 0.0074 -0.0125 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 58.4 211.8 60.6 214.1 3.0 125.4 28.4 4.7 2. BD ( 1) C 1 - C 6 106.9 320.3 106.6 317.6 2.6 72.7 142.9 2.6 3. BD ( 1) C 1 - H 16 140.7 129.9 142.3 132.0 2.1 -- -- -- 4. BD ( 1) C 1 - H 17 53.7 64.2 53.0 62.0 1.8 -- -- -- 5. BD ( 1) C 2 - C 3 83.3 268.2 79.7 274.9 7.6 93.1 81.7 7.4 6. BD ( 1) C 2 -Br 14 122.4 207.4 132.7 184.2 20.9 70.4 54.5 27.4 7. BD ( 1) C 2 - H 15 48.6 132.8 46.5 131.1 2.4 -- -- -- 8. BD ( 1) C 3 - C 4 115.1 319.4 119.4 320.9 4.5 68.3 139.2 3.4 9. BD ( 1) C 3 - H 13 38.5 214.8 36.1 215.7 2.4 -- -- -- 10. BD ( 1) C 3 -Br 14 128.2 158.5 131.4 184.3 20.0 59.5 306.7 27.2 11. BD ( 1) C 4 - C 5 139.5 41.4 139.2 43.9 1.7 40.3 218.5 1.9 12. BD ( 1) C 4 - H 11 41.5 342.8 42.6 344.6 1.7 -- -- -- 13. BD ( 1) C 4 - H 12 103.8 245.6 105.5 244.6 1.9 -- -- -- 14. BD ( 1) C 5 - C 6 75.2 70.4 74.7 72.1 1.7 104.1 248.3 2.2 15. BD ( 1) C 5 - H 9 143.4 175.5 141.4 173.6 2.3 -- -- -- 16. BD ( 1) C 5 - H 10 104.9 323.2 103.9 323.6 1.1 -- -- -- 17. BD ( 1) C 6 - H 7 41.9 352.5 39.9 351.3 2.1 -- -- -- 18. BD ( 1) C 6 - H 8 139.7 41.0 140.5 42.0 1.0 -- -- -- 40. LP ( 2)Br 14 -- -- 41.1 170.8 -- -- -- -- 263. BD*( 1) C 2 -Br 14 122.4 207.4 132.7 184.2 20.9 70.4 54.5 27.4 267. BD*( 1) C 3 -Br 14 128.2 158.5 131.4 184.3 20.0 59.5 306.7 27.2 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 / 85. RY*( 1) C 3 1.35 1.42 0.039 1. BD ( 1) C 1 - C 2 / 87. RY*( 3) C 3 0.58 1.32 0.025 1. BD ( 1) C 1 - C 2 /151. RY*( 1) C 6 0.75 1.55 0.030 1. BD ( 1) C 1 - C 2 /259. BD*( 1) C 1 - C 6 0.61 1.07 0.023 1. BD ( 1) C 1 - C 2 /260. BD*( 1) C 1 - H 16 0.53 1.08 0.021 1. BD ( 1) C 1 - C 2 /262. BD*( 1) C 2 - C 3 1.12 1.08 0.031 1. BD ( 1) C 1 - C 2 /266. BD*( 1) C 3 - H 13 1.97 1.09 0.041 1. BD ( 1) C 1 - C 2 /275. BD*( 1) C 6 - H 8 0.76 1.13 0.026 2. BD ( 1) C 1 - C 6 / 65. RY*( 3) C 2 0.65 1.30 0.026 2. BD ( 1) C 1 - C 6 /129. RY*( 1) C 5 0.73 1.42 0.029 2. BD ( 1) C 1 - C 6 /258. BD*( 1) C 1 - C 2 0.93 0.98 0.027 2. BD ( 1) C 1 - C 6 /260. BD*( 1) C 1 - H 16 0.71 0.99 0.024 2. BD ( 1) C 1 - C 6 /261. BD*( 1) C 1 - H 17 0.53 0.99 0.021 2. BD ( 1) C 1 - C 6 /263. BD*( 1) C 2 -Br 14 0.98 0.52 0.021 2. BD ( 1) C 1 - C 6 /264. BD*( 1) C 2 - H 15 2.14 1.00 0.041 2. BD ( 1) C 1 - C 6 /273. BD*( 1) C 5 - H 10 1.39 1.03 0.034 3. BD ( 1) C 1 - H 16 / 63. RY*( 1) C 2 0.60 1.19 0.024 3. BD ( 1) C 1 - H 16 /151. RY*( 1) C 6 0.61 1.36 0.026 3. BD ( 1) C 1 - H 16 /262. BD*( 1) C 2 - C 3 2.10 0.89 0.039 3. BD ( 1) C 1 - H 16 /263. BD*( 1) C 2 -Br 14 4.24 0.42 0.039 3. BD ( 1) C 1 - H 16 /274. BD*( 1) C 6 - H 7 1.76 0.92 0.036 3. BD ( 1) C 1 - H 16 /275. BD*( 1) C 6 - H 8 0.68 0.94 0.023 4. BD ( 1) C 1 - H 17 /152. RY*( 2) C 6 0.61 1.81 0.030 4. BD ( 1) C 1 - H 17 /262. BD*( 1) C 2 - C 3 2.04 0.88 0.038 4. BD ( 1) C 1 - H 17 /263. BD*( 1) C 2 -Br 14 6.75 0.41 0.048 4. BD ( 1) C 1 - H 17 /264. BD*( 1) C 2 - H 15 0.66 0.90 0.022 4. BD ( 1) C 1 - H 17 /271. BD*( 1) C 5 - C 6 2.34 0.89 0.041 4. BD ( 1) C 1 - H 17 /274. BD*( 1) C 6 - H 7 0.73 0.91 0.023 5. BD ( 1) C 2 - C 3 / 41. RY*( 1) C 1 1.16 1.57 0.038 5. BD ( 1) C 2 - C 3 / 42. RY*( 2) C 1 1.03 1.70 0.038 5. BD ( 1) C 2 - C 3 /107. RY*( 1) C 4 1.95 1.66 0.051 5. BD ( 1) C 2 - C 3 /109. RY*( 3) C 4 0.51 1.97 0.028 5. BD ( 1) C 2 - C 3 /258. BD*( 1) C 1 - C 2 0.93 1.14 0.029 5. BD ( 1) C 2 - C 3 /260. BD*( 1) C 1 - H 16 0.69 1.16 0.025 5. BD ( 1) C 2 - C 3 /263. BD*( 1) C 2 -Br 14 0.69 0.68 0.020 5. BD ( 1) C 2 - C 3 /265. BD*( 1) C 3 - C 4 1.05 1.15 0.031 5. BD ( 1) C 2 - C 3 /267. BD*( 1) C 3 -Br 14 0.71 0.68 0.021 5. BD ( 1) C 2 - C 3 /270. BD*( 1) C 4 - H 12 1.06 1.16 0.031 6. BD ( 1) C 2 -Br 14 / 86. RY*( 2) C 3 1.05 1.27 0.033 6. BD ( 1) C 2 -Br 14 /260. BD*( 1) C 1 - H 16 0.65 0.85 0.021 6. BD ( 1) C 2 -Br 14 /261. BD*( 1) C 1 - H 17 1.15 0.85 0.028 6. BD ( 1) C 2 -Br 14 /263. BD*( 1) C 2 -Br 14 1.39 0.38 0.021 6. BD ( 1) C 2 -Br 14 /265. BD*( 1) C 3 - C 4 0.90 0.85 0.025 6. BD ( 1) C 2 -Br 14 /267. BD*( 1) C 3 -Br 14 20.01 0.38 0.080 7. BD ( 1) C 2 - H 15 / 41. RY*( 1) C 1 1.13 1.38 0.035 7. BD ( 1) C 2 - H 15 / 85. RY*( 1) C 3 0.78 1.31 0.029 7. BD ( 1) C 2 - H 15 / 87. RY*( 3) C 3 0.75 1.20 0.027 7. BD ( 1) C 2 - H 15 /259. BD*( 1) C 1 - C 6 1.73 0.96 0.036 7. BD ( 1) C 2 - H 15 /261. BD*( 1) C 1 - H 17 0.84 0.97 0.026 7. BD ( 1) C 2 - H 15 /263. BD*( 1) C 2 -Br 14 1.20 0.50 0.023 7. BD ( 1) C 2 - H 15 /265. BD*( 1) C 3 - C 4 3.45 0.97 0.052 7. BD ( 1) C 2 - H 15 /266. BD*( 1) C 3 - H 13 0.63 0.98 0.022 8. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 2 1.20 1.38 0.036 8. BD ( 1) C 3 - C 4 / 64. RY*( 2) C 2 0.60 1.48 0.027 8. BD ( 1) C 3 - C 4 /129. RY*( 1) C 5 0.89 1.52 0.033 8. BD ( 1) C 3 - C 4 /262. BD*( 1) C 2 - C 3 1.18 1.09 0.032 8. BD ( 1) C 3 - C 4 /264. BD*( 1) C 2 - H 15 1.89 1.10 0.041 8. BD ( 1) C 3 - C 4 /268. BD*( 1) C 4 - C 5 0.84 1.08 0.027 8. BD ( 1) C 3 - C 4 /270. BD*( 1) C 4 - H 12 0.60 1.10 0.023 8. BD ( 1) C 3 - C 4 /273. BD*( 1) C 5 - H 10 0.93 1.13 0.029 9. BD ( 1) C 3 - H 13 / 65. RY*( 3) C 2 1.06 1.27 0.033 9. BD ( 1) C 3 - H 13 /107. RY*( 1) C 4 0.83 1.47 0.031 9. BD ( 1) C 3 - H 13 /258. BD*( 1) C 1 - C 2 3.34 0.96 0.051 9. BD ( 1) C 3 - H 13 /264. BD*( 1) C 2 - H 15 0.62 0.98 0.022 9. BD ( 1) C 3 - H 13 /267. BD*( 1) C 3 -Br 14 1.23 0.50 0.023 9. BD ( 1) C 3 - H 13 /268. BD*( 1) C 4 - C 5 2.38 0.96 0.043 10. BD ( 1) C 3 -Br 14 / 64. RY*( 2) C 2 1.05 1.25 0.033 10. BD ( 1) C 3 -Br 14 /108. RY*( 2) C 4 0.79 1.26 0.029 10. BD ( 1) C 3 -Br 14 /258. BD*( 1) C 1 - C 2 1.08 0.85 0.027 10. BD ( 1) C 3 -Br 14 /263. BD*( 1) C 2 -Br 14 19.75 0.38 0.079 10. BD ( 1) C 3 -Br 14 /267. BD*( 1) C 3 -Br 14 1.46 0.39 0.022 10. BD ( 1) C 3 -Br 14 /269. BD*( 1) C 4 - H 11 2.34 0.84 0.040 11. BD ( 1) C 4 - C 5 / 87. RY*( 3) C 3 1.11 1.23 0.033 11. BD ( 1) C 4 - C 5 /151. RY*( 1) C 6 0.93 1.47 0.033 11. BD ( 1) C 4 - C 5 /265. BD*( 1) C 3 - C 4 1.02 1.00 0.028 11. BD ( 1) C 4 - C 5 /266. BD*( 1) C 3 - H 13 2.81 1.01 0.048 11. BD ( 1) C 4 - C 5 /269. BD*( 1) C 4 - H 11 0.66 0.98 0.023 11. BD ( 1) C 4 - C 5 /270. BD*( 1) C 4 - H 12 0.67 1.01 0.023 11. BD ( 1) C 4 - C 5 /275. BD*( 1) C 6 - H 8 1.50 1.04 0.035 12. BD ( 1) C 4 - H 11 /267. BD*( 1) C 3 -Br 14 12.48 0.42 0.066 12. BD ( 1) C 4 - H 11 /272. BD*( 1) C 5 - H 9 2.52 0.91 0.043 13. BD ( 1) C 4 - H 12 / 85. RY*( 1) C 3 0.59 1.23 0.024 13. BD ( 1) C 4 - H 12 /130. RY*( 2) C 5 0.64 1.86 0.031 13. BD ( 1) C 4 - H 12 /262. BD*( 1) C 2 - C 3 3.95 0.89 0.053 13. BD ( 1) C 4 - H 12 /267. BD*( 1) C 3 -Br 14 1.83 0.42 0.026 13. BD ( 1) C 4 - H 12 /271. BD*( 1) C 5 - C 6 2.35 0.90 0.041 14. BD ( 1) C 5 - C 6 / 41. RY*( 1) C 1 0.54 1.39 0.025 14. BD ( 1) C 5 - C 6 /108. RY*( 2) C 4 0.59 1.39 0.026 14. BD ( 1) C 5 - C 6 /261. BD*( 1) C 1 - H 17 1.37 0.98 0.033 14. BD ( 1) C 5 - C 6 /270. BD*( 1) C 4 - H 12 1.94 0.99 0.039 14. BD ( 1) C 5 - C 6 /273. BD*( 1) C 5 - H 10 0.56 1.02 0.021 14. BD ( 1) C 5 - C 6 /275. BD*( 1) C 6 - H 8 0.57 1.03 0.022 15. BD ( 1) C 5 - H 9 /269. BD*( 1) C 4 - H 11 2.88 0.85 0.044 15. BD ( 1) C 5 - H 9 /274. BD*( 1) C 6 - H 7 2.48 0.90 0.042 16. BD ( 1) C 5 - H 10 /152. RY*( 2) C 6 0.66 1.78 0.031 16. BD ( 1) C 5 - H 10 /259. BD*( 1) C 1 - C 6 3.27 0.85 0.047 16. BD ( 1) C 5 - H 10 /265. BD*( 1) C 3 - C 4 3.48 0.86 0.049 17. BD ( 1) C 6 - H 7 /260. BD*( 1) C 1 - H 16 2.39 0.87 0.041 17. BD ( 1) C 6 - H 7 /261. BD*( 1) C 1 - H 17 0.73 0.86 0.022 17. BD ( 1) C 6 - H 7 /272. BD*( 1) C 5 - H 9 2.87 0.89 0.045 18. BD ( 1) C 6 - H 8 / 42. RY*( 2) C 1 0.51 1.41 0.024 18. BD ( 1) C 6 - H 8 /130. RY*( 2) C 5 0.67 1.83 0.031 18. BD ( 1) C 6 - H 8 /258. BD*( 1) C 1 - C 2 3.07 0.85 0.046 18. BD ( 1) C 6 - H 8 /260. BD*( 1) C 1 - H 16 0.78 0.87 0.023 18. BD ( 1) C 6 - H 8 /268. BD*( 1) C 4 - C 5 3.01 0.86 0.045 19. CR ( 1) C 1 / 63. RY*( 1) C 2 0.59 10.73 0.071 19. CR ( 1) C 1 / 64. RY*( 2) C 2 0.62 10.83 0.073 19. CR ( 1) C 1 / 65. RY*( 3) C 2 0.60 10.74 0.072 19. CR ( 1) C 1 /153. RY*( 3) C 6 0.82 11.30 0.086 19. CR ( 1) C 1 /262. BD*( 1) C 2 - C 3 0.54 10.43 0.067 20. CR ( 1) C 2 / 43. RY*( 3) C 1 1.34 11.41 0.110 20. CR ( 1) C 2 / 87. RY*( 3) C 3 2.00 10.77 0.131 20. CR ( 1) C 2 /263. BD*( 1) C 2 -Br 14 1.02 10.07 0.094 20. CR ( 1) C 2 /265. BD*( 1) C 3 - C 4 0.51 10.54 0.066 21. CR ( 1) C 3 / 65. RY*( 3) C 2 1.76 10.84 0.123 21. CR ( 1) C 3 /109. RY*( 3) C 4 1.29 11.35 0.108 21. CR ( 1) C 3 /258. BD*( 1) C 1 - C 2 0.51 10.52 0.066 21. CR ( 1) C 3 /267. BD*( 1) C 3 -Br 14 1.06 10.07 0.096 22. CR ( 1) C 4 / 85. RY*( 1) C 3 0.78 10.77 0.082 22. CR ( 1) C 4 / 87. RY*( 3) C 3 1.02 10.67 0.093 22. CR ( 1) C 4 /131. RY*( 3) C 5 0.86 11.28 0.088 22. CR ( 1) C 4 /262. BD*( 1) C 2 - C 3 0.52 10.43 0.066 23. CR ( 1) C 5 /153. RY*( 3) C 6 0.62 11.28 0.074 24. CR ( 1) C 6 /131. RY*( 3) C 5 0.66 11.26 0.077 27. CR ( 3)Br 14 /263. BD*( 1) C 2 -Br 14 0.75 11.35 0.086 27. CR ( 3)Br 14 /267. BD*( 1) C 3 -Br 14 0.68 11.35 0.082 39. LP ( 1)Br 14 / 86. RY*( 2) C 3 0.57 1.81 0.029 39. LP ( 1)Br 14 /263. BD*( 1) C 2 -Br 14 1.72 0.92 0.037 39. LP ( 1)Br 14 /267. BD*( 1) C 3 -Br 14 1.47 0.92 0.034 40. LP ( 2)Br 14 /258. BD*( 1) C 1 - C 2 0.89 0.72 0.023 40. LP ( 2)Br 14 /264. BD*( 1) C 2 - H 15 0.63 0.75 0.019 40. LP ( 2)Br 14 /265. BD*( 1) C 3 - C 4 0.95 0.73 0.024 40. LP ( 2)Br 14 /266. BD*( 1) C 3 - H 13 0.73 0.74 0.021 263. BD*( 1) C 2 -Br 14 /208. RY*( 1)Br 14 0.60 0.81 0.070 263. BD*( 1) C 2 -Br 14 /210. RY*( 3)Br 14 0.58 0.84 0.070 263. BD*( 1) C 2 -Br 14 /260. BD*( 1) C 1 - H 16 0.66 0.48 0.054 267. BD*( 1) C 3 -Br 14 /208. RY*( 1)Br 14 1.21 0.81 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10Br) 1. BD ( 1) C 1 - C 2 1.98535 -0.86256 266(v),85(v),262(g),275(v) 151(v),259(g),87(v),260(g) 2. BD ( 1) C 1 - C 6 1.98112 -0.77220 264(v),273(v),263(v),258(g) 129(v),260(g),65(v),261(g) 3. BD ( 1) C 1 - H 16 1.95274 -0.67226 263(v),262(v),274(v),275(v) 151(v),63(v) 4. BD ( 1) C 1 - H 17 1.94661 -0.66722 263(v),271(v),262(v),274(v) 264(v),152(v) 5. BD ( 1) C 2 - C 3 1.98568 -0.93389 107(v),41(v),270(v),265(g) 42(v),258(g),267(g),263(g) 260(v),109(v) 6. BD ( 1) C 2 -Br 14 1.90999 -0.63071 267(g),263(g),261(v),86(v) 265(v),260(v) 7. BD ( 1) C 2 - H 15 1.97762 -0.74970 265(v),259(v),263(g),41(v) 261(v),85(v),87(v),266(v) 8. BD ( 1) C 3 - C 4 1.98451 -0.86760 264(v),63(v),262(g),273(v) 129(v),268(g),64(v),270(g) 9. BD ( 1) C 3 - H 13 1.97672 -0.74987 258(v),268(v),267(g),65(v) 107(v),264(v) 10. BD ( 1) C 3 -Br 14 1.90916 -0.63752 263(g),269(v),267(g),258(v) 64(v),108(v) 11. BD ( 1) C 4 - C 5 1.98182 -0.77797 266(v),275(v),87(v),265(g) 151(v),270(g),269(g) 12. BD ( 1) C 4 - H 11 1.92090 -0.66556 267(v),272(v) 13. BD ( 1) C 4 - H 12 1.96397 -0.67387 262(v),271(v),267(v),130(v) 85(v) 14. BD ( 1) C 5 - C 6 1.98414 -0.76270 270(v),261(v),108(v),275(g) 273(g),41(v) 15. BD ( 1) C 5 - H 9 1.97664 -0.64938 269(v),274(v) 16. BD ( 1) C 5 - H 10 1.97545 -0.64430 265(v),259(v),152(v) 17. BD ( 1) C 6 - H 7 1.97850 -0.64553 272(v),260(v),261(v) 18. BD ( 1) C 6 - H 8 1.97726 -0.64469 258(v),268(v),260(v),130(v) 42(v) 19. CR ( 1) C 1 1.99918 -10.21690 153(v),64(v),65(v),63(v) 262(v) 20. CR ( 1) C 2 1.99911 -10.31940 87(v),43(v),263(g),265(v) 21. CR ( 1) C 3 1.99910 -10.31651 65(v),109(v),267(g),258(v) 22. CR ( 1) C 4 1.99917 -10.21598 87(v),131(v),85(v),262(v) 23. CR ( 1) C 5 1.99928 -10.19148 153(v) 24. CR ( 1) C 6 1.99928 -10.19258 131(v) 25. CR ( 1)Br 14 2.00000 -481.72551 26. CR ( 2)Br 14 2.00000 -61.01074 27. CR ( 3)Br 14 1.99985 -11.59989 263(g),267(g) 28. CR ( 4)Br 14 2.00000 -56.32776 29. CR ( 5)Br 14 1.99994 -6.92266 30. CR ( 6)Br 14 2.00000 -56.32611 31. CR ( 7)Br 14 1.99999 -6.91823 32. CR ( 8)Br 14 2.00000 -56.32661 33. CR ( 9)Br 14 1.99995 -6.91949 34. CR ( 10)Br 14 1.99988 -2.84985 35. CR ( 11)Br 14 1.99988 -2.85125 36. CR ( 12)Br 14 1.99992 -2.84690 37. CR ( 13)Br 14 1.99995 -2.84992 38. CR ( 14)Br 14 1.99996 -2.84887 39. LP ( 1)Br 14 1.99734 -1.17201 263(g),267(g),86(v) 40. LP ( 2)Br 14 1.98216 -0.51518 265(v),258(v),266(v),264(v) 41. RY*( 1) C 1 0.00593 0.63115 42. RY*( 2) C 1 0.00241 0.76979 43. RY*( 3) C 1 0.00108 1.08833 44. RY*( 4) C 1 0.00088 0.86971 45. RY*( 5) C 1 0.00055 1.20615 46. RY*( 6) C 1 0.00031 1.30939 47. RY*( 7) C 1 0.00019 1.23336 48. RY*( 8) C 1 0.00013 1.22353 49. RY*( 9) C 1 0.00010 1.57135 50. RY*( 10) C 1 0.00007 1.90191 51. RY*( 11) C 1 0.00003 1.49547 52. RY*( 12) C 1 0.00003 2.24300 53. RY*( 13) C 1 0.00001 1.47258 54. RY*( 14) C 1 0.00000 1.92679 55. RY*( 15) C 1 0.00000 1.79142 56. RY*( 16) C 1 0.00001 2.72640 57. RY*( 17) C 1 0.00001 1.50602 58. RY*( 18) C 1 0.00000 3.15352 59. RY*( 19) C 1 0.00000 1.68890 60. RY*( 20) C 1 0.00000 2.59233 61. RY*( 21) C 1 0.00000 22.71467 62. RY*( 22) C 1 0.00000 2.95582 63. RY*( 1) C 2 0.00591 0.51405 64. RY*( 2) C 2 0.00414 0.60948 65. RY*( 3) C 2 0.00256 0.52332 66. RY*( 4) C 2 0.00169 0.91520 67. RY*( 5) C 2 0.00136 0.85121 68. RY*( 6) C 2 0.00073 1.01148 69. RY*( 7) C 2 0.00038 0.86641 70. RY*( 8) C 2 0.00033 1.18198 71. RY*( 9) C 2 0.00023 1.38622 72. RY*( 10) C 2 0.00008 1.24376 73. RY*( 11) C 2 0.00007 1.69372 74. RY*( 12) C 2 0.00005 2.56602 75. RY*( 13) C 2 0.00004 2.48861 76. RY*( 14) C 2 0.00001 2.53624 77. RY*( 15) C 2 0.00001 2.24660 78. RY*( 16) C 2 0.00001 2.90789 79. RY*( 17) C 2 0.00001 2.58271 80. RY*( 18) C 2 0.00001 2.97052 81. RY*( 19) C 2 0.00000 22.19939 82. RY*( 20) C 2 0.00001 2.54922 83. RY*( 21) C 2 0.00001 0.57602 84. RY*( 22) C 2 0.00001 2.64286 85. RY*( 1) C 3 0.00563 0.55762 86. RY*( 2) C 3 0.00428 0.64240 87. RY*( 3) C 3 0.00286 0.45284 88. RY*( 4) C 3 0.00171 0.97872 89. RY*( 5) C 3 0.00136 0.86177 90. RY*( 6) C 3 0.00082 0.95123 91. RY*( 7) C 3 0.00044 0.93873 92. RY*( 8) C 3 0.00029 1.27962 93. RY*( 9) C 3 0.00021 1.41114 94. RY*( 10) C 3 0.00012 1.23972 95. RY*( 11) C 3 0.00006 1.38409 96. RY*( 12) C 3 0.00005 2.78762 97. RY*( 13) C 3 0.00003 1.40177 98. RY*( 14) C 3 0.00003 2.22834 99. RY*( 15) C 3 0.00000 22.28839 100. RY*( 16) C 3 0.00000 3.05027 101. RY*( 17) C 3 0.00000 2.34341 102. RY*( 18) C 3 0.00000 2.48598 103. RY*( 19) C 3 0.00001 2.41334 104. RY*( 20) C 3 0.00001 1.92893 105. RY*( 21) C 3 0.00000 2.59727 106. RY*( 22) C 3 0.00000 2.97090 107. RY*( 1) C 4 0.00507 0.72455 108. RY*( 2) C 4 0.00319 0.62633 109. RY*( 3) C 4 0.00125 1.03508 110. RY*( 4) C 4 0.00085 1.22393 111. RY*( 5) C 4 0.00069 0.88684 112. RY*( 6) C 4 0.00024 1.47329 113. RY*( 7) C 4 0.00021 1.31881 114. RY*( 8) C 4 0.00014 1.48441 115. RY*( 9) C 4 0.00007 1.82914 116. RY*( 10) C 4 0.00007 1.93128 117. RY*( 11) C 4 0.00003 1.78715 118. RY*( 12) C 4 0.00003 1.10108 119. RY*( 13) C 4 0.00003 1.94282 120. RY*( 14) C 4 0.00001 2.67689 121. RY*( 15) C 4 0.00000 22.60334 122. RY*( 16) C 4 0.00001 3.03921 123. RY*( 17) C 4 0.00000 0.99089 124. RY*( 18) C 4 0.00000 2.62774 125. RY*( 19) C 4 0.00000 1.62054 126. RY*( 20) C 4 0.00000 2.83079 127. RY*( 21) C 4 0.00000 2.14459 128. RY*( 22) C 4 0.00000 2.24181 129. RY*( 1) C 5 0.00455 0.64953 130. RY*( 2) C 5 0.00172 1.18303 131. RY*( 3) C 5 0.00089 1.06376 132. RY*( 4) C 5 0.00066 0.71331 133. RY*( 5) C 5 0.00049 1.31909 134. RY*( 6) C 5 0.00026 1.08116 135. RY*( 7) C 5 0.00021 2.61061 136. RY*( 8) C 5 0.00009 1.12739 137. RY*( 9) C 5 0.00010 1.36880 138. RY*( 10) C 5 0.00005 2.12611 139. RY*( 11) C 5 0.00004 1.53776 140. RY*( 12) C 5 0.00003 1.83901 141. RY*( 13) C 5 0.00001 1.48635 142. RY*( 14) C 5 0.00001 2.59713 143. RY*( 15) C 5 0.00000 22.84194 144. RY*( 16) C 5 0.00000 2.73018 145. RY*( 17) C 5 0.00000 1.85025 146. RY*( 18) C 5 0.00000 2.48323 147. RY*( 19) C 5 0.00001 2.07579 148. RY*( 20) C 5 0.00000 0.78292 149. RY*( 21) C 5 0.00001 2.38385 150. RY*( 22) C 5 0.00001 2.81106 151. RY*( 1) C 6 0.00461 0.68843 152. RY*( 2) C 6 0.00176 1.13897 153. RY*( 3) C 6 0.00085 1.08651 154. RY*( 4) C 6 0.00064 0.69252 155. RY*( 5) C 6 0.00052 1.15744 156. RY*( 6) C 6 0.00026 1.99633 157. RY*( 7) C 6 0.00016 1.47853 158. RY*( 8) C 6 0.00012 1.46572 159. RY*( 9) C 6 0.00006 1.90464 160. RY*( 10) C 6 0.00006 2.07352 161. RY*( 11) C 6 0.00005 1.48640 162. RY*( 12) C 6 0.00002 1.39221 163. RY*( 13) C 6 0.00001 1.02734 164. RY*( 14) C 6 0.00001 2.26389 165. RY*( 15) C 6 0.00000 1.44922 166. RY*( 16) C 6 0.00000 2.47497 167. RY*( 17) C 6 0.00000 1.82039 168. RY*( 18) C 6 0.00000 22.83724 169. RY*( 19) C 6 0.00001 1.70247 170. RY*( 20) C 6 0.00001 2.66575 171. RY*( 21) C 6 0.00000 2.61476 172. RY*( 22) C 6 0.00000 3.32350 173. RY*( 1) H 7 0.00101 0.79149 174. RY*( 2) H 7 0.00012 2.00516 175. RY*( 3) H 7 0.00012 1.96063 176. RY*( 4) H 7 0.00008 2.00585 177. RY*( 5) H 7 0.00003 2.63745 178. RY*( 1) H 8 0.00054 0.74696 179. RY*( 2) H 8 0.00015 1.95067 180. RY*( 3) H 8 0.00013 2.06114 181. RY*( 4) H 8 0.00006 2.06149 182. RY*( 5) H 8 0.00003 2.62646 183. RY*( 1) H 9 0.00108 0.82089 184. RY*( 2) H 9 0.00012 1.99232 185. RY*( 3) H 9 0.00013 2.02164 186. RY*( 4) H 9 0.00008 1.98237 187. RY*( 5) H 9 0.00003 2.58850 188. RY*( 1) H 10 0.00060 0.76988 189. RY*( 2) H 10 0.00014 1.98490 190. RY*( 3) H 10 0.00012 2.02915 191. RY*( 4) H 10 0.00006 2.07541 192. RY*( 5) H 10 0.00003 2.60784 193. RY*( 1) H 11 0.00126 0.81675 194. RY*( 2) H 11 0.00012 1.91759 195. RY*( 3) H 11 0.00012 1.98196 196. RY*( 4) H 11 0.00007 2.32412 197. RY*( 5) H 11 0.00004 2.12079 198. RY*( 1) H 12 0.00062 0.81838 199. RY*( 2) H 12 0.00015 1.94828 200. RY*( 3) H 12 0.00011 2.04851 201. RY*( 4) H 12 0.00006 2.00288 202. RY*( 5) H 12 0.00004 2.53425 203. RY*( 1) H 13 0.00038 0.94478 204. RY*( 2) H 13 0.00026 2.12875 205. RY*( 3) H 13 0.00012 1.74245 206. RY*( 4) H 13 0.00007 2.16070 207. RY*( 5) H 13 0.00005 2.30522 208. RY*( 1)Br 14 0.00169 0.55820 209. RY*( 2)Br 14 0.00125 0.42025 210. RY*( 3)Br 14 0.00102 0.59020 211. RY*( 4)Br 14 0.00048 0.39009 212. RY*( 5)Br 14 0.00039 0.35185 213. RY*( 6)Br 14 0.00028 0.48171 214. RY*( 7)Br 14 0.00012 0.21775 215. RY*( 8)Br 14 0.00008 0.56137 216. RY*( 9)Br 14 0.00003 0.71707 217. RY*( 10)Br 14 0.00002 0.47249 218. RY*( 11)Br 14 0.00002 0.82326 219. RY*( 12)Br 14 0.00000 973.24037 220. RY*( 13)Br 14 0.00000 1.98577 221. RY*( 14)Br 14 0.00000 11.96963 222. RY*( 15)Br 14 0.00000 284.67967 223. RY*( 16)Br 14 0.00000 1.13946 224. RY*( 17)Br 14 0.00000 14.55444 225. RY*( 18)Br 14 0.00000 1.96160 226. RY*( 19)Br 14 0.00000 11.94950 227. RY*( 20)Br 14 0.00000 284.67115 228. RY*( 21)Br 14 0.00000 0.61329 229. RY*( 22)Br 14 0.00000 1.60223 230. RY*( 23)Br 14 0.00000 5.87260 231. RY*( 24)Br 14 0.00001 2.29661 232. RY*( 25)Br 14 0.00000 1.74474 233. RY*( 26)Br 14 0.00000 5.91659 234. RY*( 27)Br 14 0.00000 12.02045 235. RY*( 28)Br 14 0.00000 1.71643 236. RY*( 29)Br 14 0.00000 5.89855 237. RY*( 30)Br 14 0.00000 284.68529 238. RY*( 31)Br 14 0.00000 1.61090 239. RY*( 32)Br 14 0.00000 5.93629 240. RY*( 33)Br 14 0.00000 86.57117 241. RY*( 34)Br 14 0.00000 1.63842 242. RY*( 35)Br 14 0.00000 5.90506 243. RY*( 1) H 15 0.00039 1.00252 244. RY*( 2) H 15 0.00025 2.13341 245. RY*( 3) H 15 0.00011 1.83370 246. RY*( 4) H 15 0.00007 2.14952 247. RY*( 5) H 15 0.00004 2.13084 248. RY*( 1) H 16 0.00087 0.78504 249. RY*( 2) H 16 0.00013 1.90861 250. RY*( 3) H 16 0.00012 2.02132 251. RY*( 4) H 16 0.00007 1.91545 252. RY*( 5) H 16 0.00004 2.58419 253. RY*( 1) H 17 0.00072 0.80386 254. RY*( 2) H 17 0.00014 1.95835 255. RY*( 3) H 17 0.00010 1.99935 256. RY*( 4) H 17 0.00006 2.13247 257. RY*( 5) H 17 0.00003 2.31743 258. BD*( 1) C 1 - C 2 0.01931 0.20758 259. BD*( 1) C 1 - C 6 0.01329 0.20550 260. BD*( 1) C 1 - H 16 0.01311 0.22227 261. BD*( 1) C 1 - H 17 0.01144 0.21898 262. BD*( 1) C 2 - C 3 0.01836 0.21762 263. BD*( 1) C 2 -Br 14 0.15719 -0.25284 267(g),260(v),208(g),210(g) 264. BD*( 1) C 2 - H 15 0.01683 0.23056 265. BD*( 1) C 3 - C 4 0.02052 0.21740 266. BD*( 1) C 3 - H 13 0.01795 0.22945 267. BD*( 1) C 3 -Br 14 0.17158 -0.24987 263(g),208(g) 268. BD*( 1) C 4 - C 5 0.01373 0.21237 269. BD*( 1) C 4 - H 11 0.01691 0.19852 270. BD*( 1) C 4 - H 12 0.01222 0.22982 271. BD*( 1) C 5 - C 6 0.01140 0.22629 272. BD*( 1) C 5 - H 9 0.01553 0.24488 273. BD*( 1) C 5 - H 10 0.01072 0.26073 274. BD*( 1) C 6 - H 7 0.01397 0.24577 275. BD*( 1) C 6 - H 8 0.00963 0.26306 ------------------------------- Total Lewis 79.34211 ( 99.1776%) Valence non-Lewis 0.56370 ( 0.7046%) Rydberg non-Lewis 0.09419 ( 0.1177%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H10Br1(1+)\ESSELMAN\11- Sep-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H1 0Br(+1) cyclohexene bromonium\\1,1\C\C,1,1.499001821\C,2,1.456231168,1 ,121.9619552\C,3,1.488203277,2,120.9259352,1,-1.30363417,0\C,4,1.53043 9442,3,113.8440084,2,-19.77706398,0\C,1,1.541700795,2,114.2553398,3,-7 .34935779,0\H,6,1.093783671,1,108.8927031,2,-84.42367165,0\H,6,1.08981 941,1,108.8043295,2,160.0834691,0\H,5,1.093657326,6,110.8259957,1,64.3 3150322,0\H,5,1.090209519,6,109.9939977,1,-178.3460776,0\H,4,1.1032483 18,3,103.4070818,2,99.82014146,0\H,4,1.092052641,3,110.2631224,2,-148. 3365615,0\H,3,1.085105563,2,117.3674075,1,157.5454993,0\Br,2,2.1442580 95,1,115.7882125,6,-88.58180981,0\H,2,1.084479899,1,117.9725159,6,152. 0082655,0\H,1,1.09338474,2,109.2461852,3,118.7165029,0\H,1,1.096065239 ,2,105.5891656,3,-129.5255194,0\\Version=ES64L-G16RevC.01\State=1-A\HF =-2808.5734382\RMSD=6.095e-09\Dipole=0.0149753,1.0859774,-0.0532101\Qu adrupole=0.1916772,-0.4389547,0.2472775,0.7999818,-0.0321935,-1.328542 7\PG=C01 [X(C6H10Br1)]\\@ The archive entry for this job was punched. ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 6 minutes 29.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.8 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:23:09 2025.