Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/106563/Gau-564506.inp" -scrdir="/scratch/webmo-1704971/106563/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 564507. 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 12-Feb-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=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; -------------------------------------- C8H8OBr(+1) protonated acetophenone C1 -------------------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 Br 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.48652 B2 1.41409 B3 1.42114 B4 1.37295 B5 1.4024 B6 1.40027 B7 1.41794 B8 1.08092 B9 1.08112 B10 1.87705 B11 1.08127 B12 1.08124 B13 1.30799 B14 0.97073 B15 1.09279 B16 1.08539 B17 1.097 A1 125.97412 A2 120.12763 A3 120.57246 A4 119.44005 A5 121.2049 A6 118.74239 A7 120.83688 A8 120.49169 A9 119.38039 A10 120.03783 A11 119.62271 A12 117.54759 A13 112.92285 A14 110.38547 A15 113.11714 A16 108.6916 D1 -179.63305 D2 179.44713 D3 -0.18164 D4 0.05801 D5 0.05551 D6 179.81062 D7 179.83152 D8 179.97703 D9 -179.94886 D10 179.93306 D11 -178.32532 D12 -2.37146 D13 -145.16863 D14 -23.20647 D15 96.93958 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 1.486519 3 6 0 1.144400 0.000000 2.317185 4 6 0 0.999652 -0.007872 3.730914 5 6 0 2.104448 -0.019347 4.545948 6 6 0 3.384142 -0.027151 3.972326 7 6 0 3.556311 -0.022244 2.582686 8 6 0 2.450594 -0.005427 1.765467 9 1 0 2.599895 -0.002804 0.694915 10 1 0 4.551156 -0.029089 2.159525 11 35 0 4.893430 -0.042180 5.088190 12 1 0 1.993392 -0.022489 5.621491 13 1 0 0.011603 -0.002931 4.170022 14 8 0 -1.159205 -0.033892 2.091445 15 1 0 -1.908330 -0.018783 1.474280 16 1 0 -0.840826 0.585073 -0.380658 17 1 0 0.917473 0.393352 -0.426138 18 1 0 -0.125552 -1.031529 -0.351560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486519 0.000000 3 C 2.584376 1.414093 0.000000 4 C 3.862524 2.456965 1.421142 0.000000 5 C 5.009463 3.713379 2.426820 1.372948 0.000000 6 C 5.218479 4.199094 2.785080 2.396757 1.402398 7 C 4.395237 3.721481 2.426582 2.802702 2.441784 8 C 3.020317 2.466425 1.417944 2.442994 2.801979 9 H 2.691165 2.717738 2.179503 3.431923 3.882809 10 H 5.037600 4.600739 3.410526 3.883670 3.417819 11 Br 7.059540 6.076139 4.662131 4.123697 2.841296 12 H 5.964501 4.590437 3.411705 2.135887 1.081265 13 H 4.170039 2.683530 2.171691 1.081241 2.126404 14 O 2.391453 1.307991 2.314887 2.710940 4.083653 15 H 2.411551 1.908461 3.167017 3.680879 5.053467 16 H 1.092794 2.129706 3.400263 4.543563 5.771604 17 H 1.085392 2.157485 2.780656 4.177179 5.128438 18 H 1.097001 2.111481 3.130341 4.356668 5.475674 6 7 8 9 10 6 C 0.000000 7 C 1.400273 0.000000 8 C 2.396290 1.375041 0.000000 9 H 3.370024 2.116315 1.080917 0.000000 10 H 2.155962 1.081124 2.137335 2.439916 0.000000 11 Br 1.877053 2.840041 4.124231 4.956079 2.948627 12 H 2.157302 3.417169 3.883071 4.963807 4.304347 13 H 3.378415 3.883936 3.424992 4.333085 4.964909 14 O 4.917291 4.741048 3.624599 4.010249 5.710768 15 H 5.852397 5.575919 4.368659 4.575124 6.495738 16 H 6.097019 5.337139 3.973411 3.652536 5.991927 17 H 5.060411 4.023582 2.704186 2.060156 4.479705 18 H 5.658862 4.815036 3.488728 3.095391 5.402039 11 12 13 14 15 11 Br 0.000000 12 H 2.948731 0.000000 13 H 4.967575 2.456549 0.000000 14 O 6.753882 4.732886 2.385839 0.000000 15 H 7.702261 5.694102 3.309594 0.970726 0.000000 16 H 7.948801 6.665412 4.667019 2.568224 2.223736 17 H 6.812176 6.156650 4.701312 3.291406 3.430249 18 H 7.467253 6.417587 4.639131 2.834078 2.745477 16 17 18 16 H 0.000000 17 H 1.769306 0.000000 18 H 1.768012 1.767413 0.000000 Stoichiometry C8H8BrO(1+) Framework group C1[X(C8H8BrO)] Deg. of freedom 48 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 4.032908 1.135593 -0.000933 2 6 0 3.137712 -0.051123 -0.009183 3 6 0 1.723875 -0.025072 -0.015817 4 6 0 0.988032 -1.240876 -0.015535 5 6 0 -0.384829 -1.226235 -0.010538 6 6 0 -1.061035 0.002337 -0.001813 7 6 0 -0.361604 1.215413 0.000688 8 6 0 1.013333 1.201980 -0.009638 9 1 0 1.538852 2.146544 -0.006584 10 1 0 -0.901013 2.152329 0.008122 11 35 0 -2.937991 0.020403 0.004353 12 1 0 -0.943887 -2.151752 -0.013168 13 1 0 1.512404 -2.186436 -0.021166 14 8 0 3.698679 -1.232264 0.023401 15 1 0 4.668458 -1.190661 0.013043 16 1 0 4.936177 0.935081 -0.582396 17 1 0 3.558962 2.029637 -0.393536 18 1 0 4.339948 1.337168 1.032752 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6127084 0.3699097 0.3362635 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 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 366 symmetry adapted cartesian basis functions of A symmetry. There are 344 symmetry adapted basis functions of A symmetry. 344 basis functions, 542 primitive gaussians, 366 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 704.4279978416 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 344 RedAO= T EigKep= 1.57D-06 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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) = -2958.89154112 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.96702 -62.62100 -56.44097 -56.43721 -56.43652 Alpha occ. eigenvalues -- -19.38665 -10.48663 -10.40995 -10.37309 -10.36818 Alpha occ. eigenvalues -- -10.36363 -10.36323 -10.35018 -10.34945 -8.83940 Alpha occ. eigenvalues -- -6.67079 -6.65864 -6.65656 -2.78123 -2.77797 Alpha occ. eigenvalues -- -2.77642 -2.76666 -2.76662 -1.30837 -1.05615 Alpha occ. eigenvalues -- -0.99904 -0.95329 -0.93604 -0.90699 -0.84862 Alpha occ. eigenvalues -- -0.79290 -0.77415 -0.71939 -0.70363 -0.65507 Alpha occ. eigenvalues -- -0.64356 -0.63782 -0.62064 -0.60836 -0.58147 Alpha occ. eigenvalues -- -0.58028 -0.56777 -0.55773 -0.53093 -0.52492 Alpha occ. eigenvalues -- -0.48301 -0.43862 -0.43368 -0.41348 Alpha virt. eigenvalues -- -0.28233 -0.18603 -0.15904 -0.15769 -0.14416 Alpha virt. eigenvalues -- -0.11777 -0.10314 -0.09213 -0.08737 -0.08551 Alpha virt. eigenvalues -- -0.08347 -0.05778 -0.05477 -0.05370 -0.05282 Alpha virt. eigenvalues -- -0.04634 -0.04429 -0.02662 -0.01815 -0.01247 Alpha virt. eigenvalues -- -0.00873 -0.00451 -0.00094 0.00355 0.00808 Alpha virt. eigenvalues -- 0.01312 0.02247 0.02735 0.03276 0.03401 Alpha virt. eigenvalues -- 0.03751 0.04684 0.05138 0.05357 0.05689 Alpha virt. eigenvalues -- 0.07073 0.07577 0.07893 0.08391 0.08866 Alpha virt. eigenvalues -- 0.09164 0.10206 0.10438 0.10971 0.11866 Alpha virt. eigenvalues -- 0.12059 0.13162 0.13804 0.14468 0.15066 Alpha virt. eigenvalues -- 0.15530 0.16356 0.17196 0.17322 0.17794 Alpha virt. eigenvalues -- 0.18885 0.20283 0.21231 0.21773 0.22862 Alpha virt. eigenvalues -- 0.23805 0.24788 0.26814 0.27977 0.28907 Alpha virt. eigenvalues -- 0.29716 0.31451 0.32449 0.33864 0.34195 Alpha virt. eigenvalues -- 0.35340 0.36119 0.36672 0.37182 0.38267 Alpha virt. eigenvalues -- 0.38748 0.39580 0.39872 0.40391 0.41791 Alpha virt. eigenvalues -- 0.43170 0.43373 0.44173 0.45323 0.46615 Alpha virt. eigenvalues -- 0.47122 0.47831 0.49280 0.50682 0.50858 Alpha virt. eigenvalues -- 0.51320 0.52205 0.53607 0.53923 0.54630 Alpha virt. eigenvalues -- 0.55073 0.56919 0.59117 0.60020 0.60864 Alpha virt. eigenvalues -- 0.61821 0.62894 0.63585 0.64744 0.65744 Alpha virt. eigenvalues -- 0.67904 0.68581 0.69384 0.69952 0.71966 Alpha virt. eigenvalues -- 0.73797 0.75293 0.76227 0.76560 0.80110 Alpha virt. eigenvalues -- 0.82549 0.83322 0.85455 0.85515 0.88884 Alpha virt. eigenvalues -- 0.89233 0.90573 0.93260 0.95789 0.96945 Alpha virt. eigenvalues -- 0.98384 0.98633 1.00399 1.02777 1.05094 Alpha virt. eigenvalues -- 1.06632 1.08400 1.11045 1.11876 1.13485 Alpha virt. eigenvalues -- 1.14387 1.14630 1.15484 1.17122 1.18078 Alpha virt. eigenvalues -- 1.18685 1.22912 1.25092 1.30649 1.31637 Alpha virt. eigenvalues -- 1.32300 1.36296 1.37886 1.40369 1.42383 Alpha virt. eigenvalues -- 1.44610 1.46625 1.54120 1.54671 1.57505 Alpha virt. eigenvalues -- 1.58677 1.59332 1.60761 1.61295 1.61918 Alpha virt. eigenvalues -- 1.65892 1.68606 1.70570 1.73303 1.76348 Alpha virt. eigenvalues -- 1.79072 1.80406 1.82280 1.85091 1.87058 Alpha virt. eigenvalues -- 1.89684 1.91272 1.96306 1.99369 2.04336 Alpha virt. eigenvalues -- 2.06325 2.09446 2.11807 2.13373 2.16393 Alpha virt. eigenvalues -- 2.17419 2.19723 2.21468 2.22698 2.29148 Alpha virt. eigenvalues -- 2.34412 2.35687 2.40531 2.42833 2.46767 Alpha virt. eigenvalues -- 2.47532 2.49866 2.53248 2.57317 2.59391 Alpha virt. eigenvalues -- 2.62078 2.62662 2.63125 2.63256 2.66406 Alpha virt. eigenvalues -- 2.68060 2.70535 2.76990 2.77802 2.81091 Alpha virt. eigenvalues -- 2.84175 2.88479 2.90729 2.93130 2.93431 Alpha virt. eigenvalues -- 2.95384 2.98203 2.99246 3.04955 3.05555 Alpha virt. eigenvalues -- 3.09099 3.11178 3.12812 3.15274 3.16852 Alpha virt. eigenvalues -- 3.17133 3.19400 3.20101 3.22688 3.24230 Alpha virt. eigenvalues -- 3.29275 3.30738 3.31633 3.33199 3.34489 Alpha virt. eigenvalues -- 3.37037 3.37535 3.40040 3.42518 3.42637 Alpha virt. eigenvalues -- 3.44279 3.45607 3.47201 3.48219 3.48404 Alpha virt. eigenvalues -- 3.51696 3.54576 3.59035 3.59938 3.63917 Alpha virt. eigenvalues -- 3.66909 3.71881 3.73515 3.76016 3.77550 Alpha virt. eigenvalues -- 3.84967 3.85807 3.87082 3.95758 3.99161 Alpha virt. eigenvalues -- 4.03750 4.12440 4.20122 4.33009 4.37223 Alpha virt. eigenvalues -- 4.52869 4.61060 4.79063 4.80142 5.08686 Alpha virt. eigenvalues -- 5.35022 5.83734 6.05036 6.10242 6.10350 Alpha virt. eigenvalues -- 6.27832 6.28978 6.62619 6.75225 6.82037 Alpha virt. eigenvalues -- 6.85806 7.07351 7.11524 7.42030 7.56045 Alpha virt. eigenvalues -- 7.73848 23.47532 23.75182 23.80830 23.85345 Alpha virt. eigenvalues -- 23.87278 23.89105 23.97094 24.04627 47.98103 Alpha virt. eigenvalues -- 49.76640 289.62668 289.76768 289.970661020.82339 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.96702 -62.62100 -56.44097 -56.43721 -56.43652 1 1 C 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 3 2PX -0.00000 -0.00000 0.00000 0.00000 0.00000 4 2PY -0.00000 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-0.00000 0.00000 25 7D-1 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 26 7D+2 -0.00000 -0.00000 -0.00003 -0.00000 -0.00001 27 7D-2 0.00000 0.00002 -0.00001 0.00000 -0.00004 28 2 C 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 30 2PX 0.00000 0.00000 0.00001 0.00000 -0.00000 31 2PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 32 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 33 3S -0.00001 -0.00008 -0.00002 0.00000 0.00001 34 3PX 0.00000 0.00002 -0.00007 -0.00000 0.00002 35 3PY -0.00000 -0.00002 0.00000 0.00000 0.00002 36 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00000 37 4S -0.00000 -0.00003 0.00126 0.00001 -0.00032 38 4PX -0.00001 -0.00014 -0.00096 -0.00002 0.00027 39 4PY -0.00001 -0.00008 -0.00002 -0.00002 0.00101 40 4PZ -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 41 5S 0.00044 0.00640 0.01937 -0.00135 0.00566 42 5PX -0.00011 -0.00163 -0.00455 0.00030 -0.00194 43 5PY -0.00006 -0.00080 -0.00035 0.00005 -0.00223 44 5PZ -0.00000 -0.00004 -0.00005 -0.00028 -0.00002 45 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 48 6D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 49 6D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 50 7D 0 -0.00000 -0.00005 -0.00005 -0.00000 0.00000 51 7D+1 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 52 7D-1 -0.00000 -0.00001 0.00000 -0.00000 0.00000 53 7D+2 0.00000 0.00001 0.00010 0.00000 -0.00002 54 7D-2 -0.00000 -0.00001 0.00000 -0.00000 0.00001 55 3 C 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 56 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 57 2PX 0.00000 0.00001 0.00002 0.00000 -0.00000 58 2PY -0.00000 -0.00000 -0.00000 0.00000 0.00001 59 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 60 3S 0.00000 0.00006 -0.00005 -0.00000 -0.00002 61 3PX -0.00000 -0.00007 -0.00008 -0.00000 0.00001 62 3PY 0.00000 0.00000 0.00001 -0.00000 -0.00009 63 3PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00000 64 4S -0.00014 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0 0.00766 159 7D+1 0.03027 160 7D-1 0.02849 161 7D+2 0.07539 162 7D-2 0.04047 163 7 C 1S 1.10324 164 2S 0.88517 165 2PX 0.24406 166 2PY 0.23829 167 2PZ 0.17353 168 3S 0.78105 169 3PX 0.52795 170 3PY 0.52502 171 3PZ 0.42725 172 4S 0.38671 173 4PX 0.17851 174 4PY 0.20450 175 4PZ 0.33381 176 5S 0.36652 177 5PX 0.12747 178 5PY -0.07180 179 5PZ 0.01710 180 6D 0 0.00176 181 6D+1 0.00138 182 6D-1 0.00088 183 6D+2 0.00551 184 6D-2 0.00564 185 7D 0 0.00278 186 7D+1 0.01613 187 7D-1 0.01273 188 7D+2 0.02081 189 7D-2 0.04605 190 8 C 1S 1.10335 191 2S 0.88493 192 2PX 0.24892 193 2PY 0.23819 194 2PZ 0.16003 195 3S 0.78749 196 3PX 0.53749 197 3PY 0.51952 198 3PZ 0.39344 199 4S 0.39993 200 4PX 0.20317 201 4PY 0.20424 202 4PZ 0.31855 203 5S 0.47874 204 5PX 0.12311 205 5PY 0.13749 206 5PZ 0.02389 207 6D 0 0.00167 208 6D+1 0.00189 209 6D-1 0.00089 210 6D+2 0.00525 211 6D-2 0.00551 212 7D 0 0.00451 213 7D+1 0.02337 214 7D-1 0.01198 215 7D+2 0.01712 216 7D-2 0.02267 217 9 H 1S 0.27922 218 2S 0.52002 219 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0.02073 279 20D-1 0.00487 280 20D+2 0.01522 281 20D-2 0.01284 282 12 H 1S 0.27663 283 2S 0.50171 284 3S 0.03817 285 4PX 0.00749 286 4PY 0.01513 287 4PZ 0.00598 288 13 H 1S 0.27722 289 2S 0.50463 290 3S 0.03986 291 4PX 0.00746 292 4PY 0.01576 293 4PZ 0.00534 294 14 O 1S 1.08387 295 2S 0.90900 296 2PX 0.30001 297 2PY 0.32955 298 2PZ 0.35220 299 3S 1.00261 300 3PX 0.64445 301 3PY 0.69553 302 3PZ 0.72520 303 4S 0.84604 304 4PX 0.38510 305 4PY 0.44173 306 4PZ 0.57887 307 5S -0.00435 308 5PX -0.03254 309 5PY -0.01225 310 5PZ 0.00773 311 6D 0 0.00048 312 6D+1 0.00005 313 6D-1 0.00036 314 6D+2 0.00137 315 6D-2 0.00060 316 7D 0 0.00295 317 7D+1 0.00089 318 7D-1 0.00795 319 7D+2 0.01253 320 7D-2 0.00547 321 15 H 1S 0.25921 322 2S 0.33630 323 3S 0.02299 324 4PX 0.03266 325 4PY 0.01142 326 4PZ 0.01592 327 16 H 1S 0.27360 328 2S 0.47940 329 3S 0.05146 330 4PX 0.01291 331 4PY 0.00442 332 4PZ 0.00828 333 17 H 1S 0.27600 334 2S 0.49028 335 3S 0.03703 336 4PX 0.00636 337 4PY 0.01354 338 4PZ 0.00693 339 18 H 1S 0.26862 340 2S 0.47018 341 3S 0.01728 342 4PX 0.00573 343 4PY 0.00501 344 4PZ 0.01461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.809220 -0.233165 0.059297 -0.249929 -0.060154 0.004121 2 C -0.233165 8.543733 -3.006752 -0.772274 0.716427 -0.504086 3 C 0.059297 -3.006752 10.086460 0.261679 -0.606069 -0.778932 4 C -0.249929 -0.772274 0.261679 9.587161 -1.523478 0.219452 5 C -0.060154 0.716427 -0.606069 -1.523478 8.678627 -0.097421 6 C 0.004121 -0.504086 -0.778932 0.219452 -0.097421 6.632956 7 C -0.082172 1.184784 -0.802369 -1.036938 -0.199316 -0.428845 8 C 0.183906 -0.484600 0.090751 -1.368511 -0.866018 0.565057 9 H -0.020277 0.043593 -0.117470 -0.010188 0.006624 0.016431 10 H 0.001962 -0.011746 0.039972 0.009959 -0.013007 -0.076635 11 Br -0.000118 -0.012635 0.059052 0.064951 0.133212 -0.298613 12 H 0.000380 -0.002013 0.027143 -0.012265 0.426654 -0.083227 13 H 0.002884 0.009291 -0.121245 0.487579 -0.048785 0.028457 14 O -0.025773 0.093729 0.147413 -0.013626 0.025566 -0.000344 15 H -0.034034 0.062892 -0.048084 0.036234 -0.001999 -0.000502 16 H 0.386246 -0.009954 -0.026927 0.003689 0.002425 -0.000247 17 H 0.383144 -0.016483 -0.007715 0.003233 0.001087 -0.002137 18 H 0.396618 -0.016895 0.015805 0.028546 0.001754 -0.001137 7 8 9 10 11 12 1 C -0.082172 0.183906 -0.020277 0.001962 -0.000118 0.000380 2 C 1.184784 -0.484600 0.043593 -0.011746 -0.012635 -0.002013 3 C -0.802369 0.090751 -0.117470 0.039972 0.059052 0.027143 4 C -1.036938 -1.368511 -0.010188 0.009959 0.064951 -0.012265 5 C -0.199316 -0.866018 0.006624 -0.013007 0.133212 0.426654 6 C -0.428845 0.565057 0.016431 -0.076635 -0.298613 -0.083227 7 C 9.535471 -2.167729 0.009545 0.399768 0.136389 -0.002886 8 C -2.167729 10.624487 0.407649 -0.001419 0.075695 -0.004882 9 H 0.009545 0.407649 0.543539 -0.004854 -0.000241 0.000052 10 H 0.399768 -0.001419 -0.004854 0.506519 -0.003981 0.000081 11 Br 0.136389 0.075695 -0.000241 -0.003981 34.741646 -0.004286 12 H -0.002886 -0.004882 0.000052 0.000081 -0.004286 0.505103 13 H 0.001979 -0.016506 -0.000277 0.000030 -0.000247 -0.004773 14 O -0.000959 -0.099347 0.000032 0.000036 -0.000027 0.000033 15 H 0.000106 -0.013444 -0.000045 -0.000001 -0.000021 -0.000004 16 H 0.007247 0.003094 0.000225 -0.000001 -0.000004 -0.000000 17 H 0.016079 -0.011641 0.004145 0.000015 0.000020 0.000001 18 H -0.008098 -0.059189 -0.000092 -0.000001 0.000003 -0.000000 13 14 15 16 17 18 1 C 0.002884 -0.025773 -0.034034 0.386246 0.383144 0.396618 2 C 0.009291 0.093729 0.062892 -0.009954 -0.016483 -0.016895 3 C -0.121245 0.147413 -0.048084 -0.026927 -0.007715 0.015805 4 C 0.487579 -0.013626 0.036234 0.003689 0.003233 0.028546 5 C -0.048785 0.025566 -0.001999 0.002425 0.001087 0.001754 6 C 0.028457 -0.000344 -0.000502 -0.000247 -0.002137 -0.001137 7 C 0.001979 -0.000959 0.000106 0.007247 0.016079 -0.008098 8 C -0.016506 -0.099347 -0.013444 0.003094 -0.011641 -0.059189 9 H -0.000277 0.000032 -0.000045 0.000225 0.004145 -0.000092 10 H 0.000030 0.000036 -0.000001 -0.000001 0.000015 -0.000001 11 Br -0.000247 -0.000027 -0.000021 -0.000004 0.000020 0.000003 12 H -0.004773 0.000033 -0.000004 -0.000000 0.000001 -0.000000 13 H 0.502727 0.009241 -0.000071 0.000003 -0.000002 -0.000012 14 O 0.009241 7.887971 0.260083 -0.005979 0.005665 0.001671 15 H -0.000071 0.260083 0.410539 0.007442 0.000260 -0.000846 16 H 0.000003 -0.005979 0.007442 0.503629 -0.020461 -0.020342 17 H -0.000002 0.005665 0.000260 -0.020461 0.490992 -0.016053 18 H -0.000012 0.001671 -0.000846 -0.020342 -0.016053 0.459701 Mulliken charges: 1 1 C -0.522158 2 C 0.416154 3 C 0.727990 4 C 0.284726 5 C -0.576128 6 C 0.805655 7 C -0.562056 8 C -0.857351 9 H 0.121608 10 H 0.153301 11 Br 0.109203 12 H 0.154889 13 H 0.149727 14 O -0.285387 15 H 0.321496 16 H 0.169913 17 H 0.169850 18 H 0.218567 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036173 2 C 0.416154 3 C 0.727990 4 C 0.434453 5 C -0.421239 6 C 0.805655 7 C -0.408755 8 C -0.735743 11 Br 0.109203 14 O 0.036110 Electronic spatial extent (au): = 2866.6647 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 10.3338 Y= 0.7941 Z= 0.0480 Tot= 10.3644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8160 YY= -56.6524 ZZ= -70.5311 XY= 1.9168 XZ= 0.2288 YZ= 0.1567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.1838 YY= -11.6526 ZZ= -25.5313 XY= 1.9168 XZ= 0.2288 YZ= 0.1567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 148.5167 YYY= -0.3248 ZZZ= 1.2928 XYY= -7.0426 XXY= -1.8367 XXZ= 0.8129 XZZ= -20.8766 YZZ= -0.2444 YYZ= -0.2648 XYZ= 0.7119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1393.8030 YYYY= -382.1108 ZZZZ= -82.1951 XXXY= -62.2933 XXXZ= -1.4234 YYYX= -7.4492 YYYZ= -1.1771 ZZZX= 4.2618 ZZZY= 1.3204 XXYY= -447.7217 XXZZ= -452.6059 YYZZ= -91.5425 XXYZ= 3.5469 YYXZ= -0.1552 ZZXY= -1.3439 N-N= 7.044279978416D+02 E-N=-8.441101609451D+03 KE= 2.954491780931D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.967016 595.073855 2 O -62.621003 116.676938 3 O -56.440965 116.511622 4 O -56.437207 116.520329 5 O -56.436523 116.520059 6 O -19.386647 29.126497 7 O -10.486629 15.958403 8 O -10.409948 15.957734 9 O -10.373092 15.951037 10 O -10.368177 15.952265 11 O -10.363629 15.952256 12 O -10.363227 15.952119 13 O -10.350179 15.951774 14 O -10.349450 15.951794 15 O -8.839402 28.028693 16 O -6.670794 25.954084 17 O -6.658640 25.985607 18 O -6.656561 25.990767 19 O -2.781230 21.465447 20 O -2.777967 21.492796 21 O -2.776424 21.489292 22 O -2.766661 21.522406 23 O -2.766623 21.520210 24 O -1.308368 2.624886 25 O -1.056152 1.595151 26 O -0.999039 2.001776 27 O -0.953291 2.192657 28 O -0.936042 1.711084 29 O -0.906994 2.134474 30 O -0.848617 2.170535 31 O -0.792902 1.579642 32 O -0.774150 1.841930 33 O -0.719390 1.385272 34 O -0.703625 1.671619 35 O -0.655071 1.397134 36 O -0.643562 1.532738 37 O -0.637819 1.840618 38 O -0.620639 1.383856 39 O -0.608357 1.264777 40 O -0.581471 1.417299 41 O -0.580283 1.392493 42 O -0.567769 1.972407 43 O -0.557731 1.172480 44 O -0.530933 2.138047 45 O -0.524924 1.513289 46 O -0.483008 1.715676 47 O -0.438616 1.148982 48 O -0.433681 2.755556 49 O -0.413483 2.185527 50 V -0.282326 1.677700 51 V -0.186032 1.299439 52 V -0.159038 1.285371 53 V -0.157691 1.149687 54 V -0.144157 2.014195 55 V -0.117770 0.570935 56 V -0.103143 0.395374 57 V -0.092135 0.515748 58 V -0.087370 0.306806 59 V -0.085507 0.452470 60 V -0.083475 0.439087 61 V -0.057781 0.528499 62 V -0.054774 0.595529 63 V -0.053699 0.438919 64 V -0.052816 0.456765 65 V -0.046336 0.417067 66 V -0.044287 0.548892 67 V -0.026622 0.491175 68 V -0.018152 0.599658 69 V -0.012471 0.425206 70 V -0.008725 0.702249 71 V -0.004514 0.687712 72 V -0.000937 0.610267 73 V 0.003555 0.528006 74 V 0.008084 0.671160 75 V 0.013122 0.725728 76 V 0.022466 0.397802 77 V 0.027355 0.868335 78 V 0.032764 0.589558 79 V 0.034009 0.861187 80 V 0.037505 0.578288 81 V 0.046843 0.752667 82 V 0.051383 0.727035 83 V 0.053569 0.739621 84 V 0.056885 0.590080 85 V 0.070730 0.973754 86 V 0.075768 0.620546 87 V 0.078927 0.863865 88 V 0.083908 0.865025 89 V 0.088661 0.723889 90 V 0.091642 0.948005 91 V 0.102059 1.212266 92 V 0.104381 0.633644 93 V 0.109707 0.838766 94 V 0.118659 0.969451 95 V 0.120589 0.738347 96 V 0.131615 0.893612 97 V 0.138044 0.717484 98 V 0.144675 0.775804 99 V 0.150660 0.914185 100 V 0.155298 0.787283 101 V 0.163555 0.888350 102 V 0.171958 1.039381 103 V 0.173223 0.920150 104 V 0.177941 0.919974 105 V 0.188852 0.945451 106 V 0.202832 1.443939 107 V 0.212306 1.333513 108 V 0.217732 1.047215 109 V 0.228620 1.445740 110 V 0.238049 1.549905 111 V 0.247885 1.076206 112 V 0.268141 1.551196 113 V 0.279770 1.671874 114 V 0.289066 1.578189 115 V 0.297164 1.324145 116 V 0.314511 1.359970 117 V 0.324485 1.508429 118 V 0.338644 1.478768 119 V 0.341952 1.530262 120 V 0.353399 1.842270 121 V 0.361191 1.495424 122 V 0.366717 1.378698 123 V 0.371820 1.364749 124 V 0.382668 1.260365 125 V 0.387481 1.406774 126 V 0.395799 1.820192 127 V 0.398717 1.459293 128 V 0.403914 1.617421 129 V 0.417905 1.535691 130 V 0.431699 1.613854 131 V 0.433727 1.636127 132 V 0.441735 1.523258 133 V 0.453226 2.180216 134 V 0.466153 1.641243 135 V 0.471217 1.446420 136 V 0.478312 1.581268 137 V 0.492803 1.591799 138 V 0.506823 1.739090 139 V 0.508577 1.863984 140 V 0.513199 1.831157 141 V 0.522054 1.824692 142 V 0.536072 1.487347 143 V 0.539231 2.169562 144 V 0.546304 1.803529 145 V 0.550726 1.734919 146 V 0.569193 1.546983 147 V 0.591169 1.555042 148 V 0.600204 1.649488 149 V 0.608645 1.676947 150 V 0.618209 2.198924 151 V 0.628938 2.095942 152 V 0.635847 1.888125 153 V 0.647442 2.289518 154 V 0.657437 1.868881 155 V 0.679035 1.739593 156 V 0.685813 1.775601 157 V 0.693838 1.767042 158 V 0.699521 1.695322 159 V 0.719660 2.124683 160 V 0.737970 1.796794 161 V 0.752926 1.775857 162 V 0.762274 1.726817 163 V 0.765596 1.894803 164 V 0.801104 1.767319 165 V 0.825491 1.704789 166 V 0.833219 1.752684 167 V 0.854552 1.858604 168 V 0.855155 2.269495 169 V 0.888838 2.065980 170 V 0.892325 2.136762 171 V 0.905732 2.389465 172 V 0.932595 2.065005 173 V 0.957890 1.858488 174 V 0.969454 2.102242 175 V 0.983839 1.917795 176 V 0.986328 1.880409 177 V 1.003991 1.992491 178 V 1.027772 2.168017 179 V 1.050936 2.077325 180 V 1.066315 1.921275 181 V 1.083997 2.178874 182 V 1.110446 2.107683 183 V 1.118763 2.443293 184 V 1.134851 2.626816 185 V 1.143865 2.414952 186 V 1.146296 2.320679 187 V 1.154842 2.612885 188 V 1.171218 2.311533 189 V 1.180783 2.526769 190 V 1.186846 2.467887 191 V 1.229124 2.630193 192 V 1.250919 2.244592 193 V 1.306488 2.613287 194 V 1.316373 2.703301 195 V 1.322997 2.652575 196 V 1.362958 3.066137 197 V 1.378864 3.017148 198 V 1.403692 2.858578 199 V 1.423828 2.748551 200 V 1.446096 2.232801 201 V 1.466246 3.154911 202 V 1.541203 3.074532 203 V 1.546710 2.793245 204 V 1.575048 3.176439 205 V 1.586773 3.112711 206 V 1.593324 2.861990 207 V 1.607606 2.822445 208 V 1.612953 2.725132 209 V 1.619175 2.952322 210 V 1.658916 2.965702 211 V 1.686060 6.323085 212 V 1.705700 4.293524 213 V 1.733032 5.934449 214 V 1.763484 4.291504 215 V 1.790723 3.391233 216 V 1.804055 3.824512 217 V 1.822803 4.340156 218 V 1.850906 3.659279 219 V 1.870581 5.226784 220 V 1.896837 3.953790 221 V 1.912724 4.305773 222 V 1.963064 3.694257 223 V 1.993689 5.310806 224 V 2.043361 4.881632 225 V 2.063252 4.611149 226 V 2.094462 4.036362 227 V 2.118067 4.781678 228 V 2.133725 4.731124 229 V 2.163933 4.181068 230 V 2.174192 4.040510 231 V 2.197229 3.621817 232 V 2.214675 5.532942 233 V 2.226976 4.651307 234 V 2.291477 3.805677 235 V 2.344118 4.104972 236 V 2.356865 4.341696 237 V 2.405313 3.945897 238 V 2.428329 4.000878 239 V 2.467669 6.062992 240 V 2.475319 4.107186 241 V 2.498658 4.135660 242 V 2.532484 4.275413 243 V 2.573173 5.405742 244 V 2.593907 4.419865 245 V 2.620782 4.236483 246 V 2.626618 4.487461 247 V 2.631254 5.623426 248 V 2.632557 4.962913 249 V 2.664059 4.984101 250 V 2.680595 6.228259 251 V 2.705348 6.072644 252 V 2.769902 5.218791 253 V 2.778019 6.173288 254 V 2.810910 5.153322 255 V 2.841753 5.870255 256 V 2.884790 4.936811 257 V 2.907288 5.601328 258 V 2.931299 5.850578 259 V 2.934314 5.481351 260 V 2.953841 4.981854 261 V 2.982031 5.852741 262 V 2.992459 5.455797 263 V 3.049548 5.688744 264 V 3.055549 5.261833 265 V 3.090993 5.599250 266 V 3.111779 4.955131 267 V 3.128118 5.212432 268 V 3.152743 5.489882 269 V 3.168525 5.868878 270 V 3.171333 5.753520 271 V 3.193998 5.733706 272 V 3.201013 5.118743 273 V 3.226885 6.025144 274 V 3.242303 5.536910 275 V 3.292754 5.552103 276 V 3.307381 5.596707 277 V 3.316334 5.864779 278 V 3.331989 5.476000 279 V 3.344891 5.758607 280 V 3.370371 5.844007 281 V 3.375350 6.945675 282 V 3.400401 5.330821 283 V 3.425180 5.392288 284 V 3.426370 6.494001 285 V 3.442788 5.908383 286 V 3.456071 5.722583 287 V 3.472011 5.813183 288 V 3.482195 5.605373 289 V 3.484040 6.072208 290 V 3.516961 5.547903 291 V 3.545758 5.877604 292 V 3.590353 5.564206 293 V 3.599382 6.301312 294 V 3.639172 6.158407 295 V 3.669094 6.275703 296 V 3.718806 5.971092 297 V 3.735149 6.181401 298 V 3.760157 6.082452 299 V 3.775503 6.321580 300 V 3.849667 6.496000 301 V 3.858069 6.404238 302 V 3.870816 6.360781 303 V 3.957575 6.163989 304 V 3.991613 6.165305 305 V 4.037497 6.280848 306 V 4.124404 6.638043 307 V 4.201217 6.872085 308 V 4.330092 7.084131 309 V 4.372234 6.823692 310 V 4.528686 7.281267 311 V 4.610601 7.664861 312 V 4.790632 10.144433 313 V 4.801424 9.920341 314 V 5.086858 8.380770 315 V 5.350223 11.978632 316 V 5.837343 12.228553 317 V 6.050361 20.508833 318 V 6.102424 20.526382 319 V 6.103496 20.507613 320 V 6.278322 20.437681 321 V 6.289776 22.324482 322 V 6.626191 10.282629 323 V 6.752255 10.419121 324 V 6.820371 10.697033 325 V 6.858060 28.582570 326 V 7.073507 10.793894 327 V 7.115240 10.809205 328 V 7.420304 30.991683 329 V 7.560455 31.092440 330 V 7.738475 31.265795 331 V 23.475318 60.269567 332 V 23.751820 60.327099 333 V 23.808303 60.367186 334 V 23.853447 60.375602 335 V 23.872780 60.433825 336 V 23.891046 60.384835 337 V 23.970942 60.449192 338 V 24.046268 60.494568 339 V 47.981027 178.552576 340 V 49.766403 123.682719 341 V 289.626679 757.826359 342 V 289.767678 757.940325 343 V 289.970660 758.111719 344 V 1020.823387 2598.779228 Total kinetic energy from orbitals= 2.954491780930D+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: C8H8OBr(+1) protonated acetophenone C1 Storage needed: 356708 in NPA, 474753 in NBO ( 104855800 available) GSVD: LWork= 52096 too small for GESVD, short by 78764 words or 78764 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99923 -10.22024 2 C 1 S Val( 2S) 1.10430 -0.45541 3 C 1 S Ryd( 3S) 0.00077 0.80950 4 C 1 S Ryd( 4S) 0.00005 1.63805 5 C 1 S Ryd( 5S) 0.00000 21.99168 6 C 1 px Val( 2p) 1.17518 -0.29926 7 C 1 px Ryd( 4p) 0.00172 0.48736 8 C 1 px Ryd( 3p) 0.00018 0.20852 9 C 1 px Ryd( 5p) 0.00005 2.90413 10 C 1 py Val( 2p) 1.14146 -0.29746 11 C 1 py Ryd( 4p) 0.00306 0.47633 12 C 1 py Ryd( 3p) 0.00019 0.30835 13 C 1 py Ryd( 5p) 0.00008 2.92023 14 C 1 pz Val( 2p) 1.23496 -0.30374 15 C 1 pz Ryd( 4p) 0.00031 0.41193 16 C 1 pz Ryd( 3p) 0.00009 0.18661 17 C 1 pz Ryd( 5p) 0.00003 2.84147 18 C 1 dxy Ryd( 3d) 0.00223 1.57765 19 C 1 dxy Ryd( 4d) 0.00004 3.10189 20 C 1 dxz Ryd( 3d) 0.00115 1.32707 21 C 1 dxz Ryd( 4d) 0.00007 2.93142 22 C 1 dyz Ryd( 3d) 0.00067 1.21300 23 C 1 dyz Ryd( 4d) 0.00011 2.80731 24 C 1 dx2y2 Ryd( 3d) 0.00045 1.34388 25 C 1 dx2y2 Ryd( 4d) 0.00016 2.97055 26 C 1 dz2 Ryd( 3d) 0.00193 1.42922 27 C 1 dz2 Ryd( 4d) 0.00006 3.04033 28 C 2 S Cor( 1S) 1.99904 -10.35664 29 C 2 S Val( 2S) 0.86663 -0.38792 30 C 2 S Ryd( 3S) 0.00185 0.73023 31 C 2 S Ryd( 4S) 0.00009 7.81370 32 C 2 S Ryd( 5S) 0.00003 14.57927 33 C 2 px Val( 2p) 1.00333 -0.25837 34 C 2 px Ryd( 4p) 0.00190 1.05714 35 C 2 px Ryd( 3p) 0.00058 0.54683 36 C 2 px Ryd( 5p) 0.00015 2.73532 37 C 2 py Val( 2p) 0.79977 -0.24866 38 C 2 py Ryd( 4p) 0.01025 0.95543 39 C 2 py Ryd( 3p) 0.00046 0.45680 40 C 2 py Ryd( 5p) 0.00008 2.83613 41 C 2 pz Val( 2p) 0.69769 -0.32779 42 C 2 pz Ryd( 4p) 0.00043 0.48029 43 C 2 pz Ryd( 3p) 0.00056 0.28998 44 C 2 pz Ryd( 5p) 0.00008 2.37489 45 C 2 dxy Ryd( 3d) 0.00084 2.48596 46 C 2 dxy Ryd( 4d) 0.00051 3.15622 47 C 2 dxz Ryd( 4d) 0.00102 2.11187 48 C 2 dxz Ryd( 3d) 0.00012 2.06840 49 C 2 dyz Ryd( 4d) 0.00079 2.16122 50 C 2 dyz Ryd( 3d) 0.00009 2.01720 51 C 2 dx2y2 Ryd( 3d) 0.00094 2.42459 52 C 2 dx2y2 Ryd( 4d) 0.00074 2.83380 53 C 2 dz2 Ryd( 4d) 0.00062 2.38280 54 C 2 dz2 Ryd( 3d) 0.00043 2.34332 55 C 3 S Cor( 1S) 1.99891 -10.22543 56 C 3 S Val( 2S) 0.88445 -0.32517 57 C 3 S Ryd( 3S) 0.00077 0.95430 58 C 3 S Ryd( 4S) 0.00011 3.01033 59 C 3 S Ryd( 5S) 0.00001 18.93670 60 C 3 px Val( 2p) 1.08131 -0.26960 61 C 3 px Ryd( 4p) 0.00526 1.16048 62 C 3 px Ryd( 3p) 0.00017 0.56097 63 C 3 px Ryd( 5p) 0.00011 3.41021 64 C 3 py Val( 2p) 1.12209 -0.26535 65 C 3 py Ryd( 4p) 0.00573 1.10695 66 C 3 py Ryd( 3p) 0.00030 0.39127 67 C 3 py Ryd( 5p) 0.00017 3.38485 68 C 3 pz Val( 2p) 1.09341 -0.30051 69 C 3 pz Ryd( 4p) 0.00076 0.42283 70 C 3 pz Ryd( 3p) 0.00021 0.27764 71 C 3 pz Ryd( 5p) 0.00005 2.62567 72 C 3 dxy Ryd( 3d) 0.00078 1.94038 73 C 3 dxy Ryd( 4d) 0.00073 3.61920 74 C 3 dxz Ryd( 3d) 0.00059 0.95554 75 C 3 dxz Ryd( 4d) 0.00008 3.24817 76 C 3 dyz Ryd( 3d) 0.00027 0.99856 77 C 3 dyz Ryd( 4d) 0.00022 3.25894 78 C 3 dx2y2 Ryd( 3d) 0.00117 2.16095 79 C 3 dx2y2 Ryd( 4d) 0.00080 3.51636 80 C 3 dz2 Ryd( 3d) 0.00132 1.72122 81 C 3 dz2 Ryd( 4d) 0.00005 3.42075 82 C 4 S Cor( 1S) 1.99908 -10.21495 83 C 4 S Val( 2S) 0.94894 -0.34307 84 C 4 S Ryd( 3S) 0.00138 0.87226 85 C 4 S Ryd( 4S) 0.00008 1.25049 86 C 4 S Ryd( 5S) 0.00002 20.80314 87 C 4 px Val( 2p) 1.08867 -0.22669 88 C 4 px Ryd( 4p) 0.00493 0.95674 89 C 4 px Ryd( 3p) 0.00051 0.49710 90 C 4 px Ryd( 5p) 0.00017 3.31310 91 C 4 py Val( 2p) 1.13665 -0.22591 92 C 4 py Ryd( 4p) 0.00538 0.87943 93 C 4 py Ryd( 3p) 0.00027 0.29309 94 C 4 py Ryd( 5p) 0.00011 3.36834 95 C 4 pz Val( 2p) 0.88708 -0.28192 96 C 4 pz Ryd( 4p) 0.00061 0.41313 97 C 4 pz Ryd( 3p) 0.00041 0.17946 98 C 4 pz Ryd( 5p) 0.00002 2.60769 99 C 4 dxy Ryd( 3d) 0.00086 1.98511 100 C 4 dxy Ryd( 4d) 0.00078 3.52857 101 C 4 dxz Ryd( 3d) 0.00042 1.15846 102 C 4 dxz Ryd( 4d) 0.00010 2.95467 103 C 4 dyz Ryd( 3d) 0.00031 1.11373 104 C 4 dyz Ryd( 4d) 0.00007 2.91633 105 C 4 dx2y2 Ryd( 3d) 0.00062 2.00765 106 C 4 dx2y2 Ryd( 4d) 0.00042 3.51775 107 C 4 dz2 Ryd( 3d) 0.00139 1.61603 108 C 4 dz2 Ryd( 4d) 0.00007 3.22437 109 C 5 S Cor( 1S) 1.99895 -10.19739 110 C 5 S Val( 2S) 0.95301 -0.33431 111 C 5 S Ryd( 3S) 0.00187 1.00201 112 C 5 S Ryd( 4S) 0.00020 1.43797 113 C 5 S Ryd( 5S) 0.00001 20.76991 114 C 5 px Val( 2p) 1.10361 -0.23191 115 C 5 px Ryd( 4p) 0.00684 0.79346 116 C 5 px Ryd( 3p) 0.00025 0.43809 117 C 5 px Ryd( 5p) 0.00020 3.34536 118 C 5 py Val( 2p) 1.17034 -0.24614 119 C 5 py Ryd( 4p) 0.00586 0.81695 120 C 5 py Ryd( 3p) 0.00018 0.29035 121 C 5 py Ryd( 5p) 0.00006 3.31142 122 C 5 pz Val( 2p) 0.96920 -0.27650 123 C 5 pz Ryd( 4p) 0.00079 0.36086 124 C 5 pz Ryd( 3p) 0.00025 0.18266 125 C 5 pz Ryd( 5p) 0.00003 2.63185 126 C 5 dxy Ryd( 3d) 0.00086 1.90238 127 C 5 dxy Ryd( 4d) 0.00069 3.36194 128 C 5 dxz Ryd( 3d) 0.00034 1.28202 129 C 5 dxz Ryd( 4d) 0.00009 2.80569 130 C 5 dyz Ryd( 3d) 0.00057 1.22813 131 C 5 dyz Ryd( 4d) 0.00006 2.77173 132 C 5 dx2y2 Ryd( 3d) 0.00150 2.03515 133 C 5 dx2y2 Ryd( 4d) 0.00015 3.39584 134 C 5 dz2 Ryd( 3d) 0.00149 1.62111 135 C 5 dz2 Ryd( 4d) 0.00007 3.06832 136 C 6 S Cor( 1S) 1.99869 -10.28053 137 C 6 S Val( 2S) 0.97619 -0.41352 138 C 6 S Ryd( 4S) 0.00147 0.85959 139 C 6 S Ryd( 3S) 0.00020 0.58733 140 C 6 S Ryd( 5S) 0.00001 22.56789 141 C 6 px Val( 2p) 1.00790 -0.34378 142 C 6 px Ryd( 3p) 0.00737 0.72133 143 C 6 px Ryd( 4p) 0.00016 1.16583 144 C 6 px Ryd( 5p) 0.00015 2.77846 145 C 6 py Val( 2p) 1.07459 -0.24298 146 C 6 py Ryd( 3p) 0.00766 0.54861 147 C 6 py Ryd( 4p) 0.00036 0.90140 148 C 6 py Ryd( 5p) 0.00006 2.98395 149 C 6 pz Val( 2p) 0.94602 -0.30930 150 C 6 pz Ryd( 3p) 0.00162 0.37685 151 C 6 pz Ryd( 4p) 0.00016 0.77728 152 C 6 pz Ryd( 5p) 0.00005 2.05535 153 C 6 dxy Ryd( 3d) 0.00145 1.44555 154 C 6 dxy Ryd( 4d) 0.00051 3.54882 155 C 6 dxz Ryd( 3d) 0.00243 0.78328 156 C 6 dxz Ryd( 4d) 0.00012 3.15707 157 C 6 dyz Ryd( 3d) 0.00027 0.95068 158 C 6 dyz Ryd( 4d) 0.00018 3.17180 159 C 6 dx2y2 Ryd( 3d) 0.00287 1.63144 160 C 6 dx2y2 Ryd( 4d) 0.00054 3.52200 161 C 6 dz2 Ryd( 3d) 0.00318 1.24423 162 C 6 dz2 Ryd( 4d) 0.00014 3.34145 163 C 7 S Cor( 1S) 1.99895 -10.19795 164 C 7 S Val( 2S) 0.95134 -0.33454 165 C 7 S Ryd( 3S) 0.00195 0.98726 166 C 7 S Ryd( 4S) 0.00019 1.25370 167 C 7 S Ryd( 5S) 0.00001 20.98873 168 C 7 px Val( 2p) 1.09960 -0.23369 169 C 7 px Ryd( 4p) 0.00676 0.77830 170 C 7 px Ryd( 3p) 0.00022 0.45028 171 C 7 px Ryd( 5p) 0.00019 3.30963 172 C 7 py Val( 2p) 1.17494 -0.24833 173 C 7 py Ryd( 4p) 0.00628 0.81838 174 C 7 py Ryd( 3p) 0.00017 0.32583 175 C 7 py Ryd( 5p) 0.00006 3.26527 176 C 7 pz Val( 2p) 0.97630 -0.27792 177 C 7 pz Ryd( 4p) 0.00085 0.35874 178 C 7 pz Ryd( 3p) 0.00026 0.18421 179 C 7 pz Ryd( 5p) 0.00002 2.63168 180 C 7 dxy Ryd( 3d) 0.00087 1.89691 181 C 7 dxy Ryd( 4d) 0.00065 3.34538 182 C 7 dxz Ryd( 3d) 0.00029 1.28903 183 C 7 dxz Ryd( 4d) 0.00012 2.79520 184 C 7 dyz Ryd( 3d) 0.00057 1.23305 185 C 7 dyz Ryd( 4d) 0.00006 2.75878 186 C 7 dx2y2 Ryd( 3d) 0.00146 2.04188 187 C 7 dx2y2 Ryd( 4d) 0.00017 3.38510 188 C 7 dz2 Ryd( 3d) 0.00151 1.63040 189 C 7 dz2 Ryd( 4d) 0.00007 3.06189 190 C 8 S Cor( 1S) 1.99909 -10.21975 191 C 8 S Val( 2S) 0.94500 -0.34659 192 C 8 S Ryd( 4S) 0.00097 1.05172 193 C 8 S Ryd( 3S) 0.00011 0.95530 194 C 8 S Ryd( 5S) 0.00002 20.91945 195 C 8 px Val( 2p) 1.09087 -0.23254 196 C 8 px Ryd( 4p) 0.00352 0.93282 197 C 8 px Ryd( 3p) 0.00043 0.47275 198 C 8 px Ryd( 5p) 0.00018 3.32291 199 C 8 py Val( 2p) 1.12781 -0.22634 200 C 8 py Ryd( 4p) 0.00493 0.90388 201 C 8 py Ryd( 3p) 0.00028 0.34032 202 C 8 py Ryd( 5p) 0.00011 3.34867 203 C 8 pz Val( 2p) 0.90396 -0.28798 204 C 8 pz Ryd( 4p) 0.00052 0.40249 205 C 8 pz Ryd( 3p) 0.00043 0.19442 206 C 8 pz Ryd( 5p) 0.00002 2.60588 207 C 8 dxy Ryd( 3d) 0.00088 1.97351 208 C 8 dxy Ryd( 4d) 0.00078 3.51808 209 C 8 dxz Ryd( 3d) 0.00049 1.16778 210 C 8 dxz Ryd( 4d) 0.00009 2.94204 211 C 8 dyz Ryd( 3d) 0.00028 1.12573 212 C 8 dyz Ryd( 4d) 0.00007 2.90719 213 C 8 dx2y2 Ryd( 3d) 0.00067 2.02610 214 C 8 dx2y2 Ryd( 4d) 0.00044 3.49821 215 C 8 dz2 Ryd( 3d) 0.00132 1.63254 216 C 8 dz2 Ryd( 4d) 0.00006 3.20774 217 H 9 S Val( 1S) 0.77264 -0.11787 218 H 9 S Ryd( 2S) 0.00052 1.11126 219 H 9 S Ryd( 3S) 0.00014 1.64673 220 H 9 px Ryd( 2p) 0.00012 2.50757 221 H 9 py Ryd( 2p) 0.00039 2.68158 222 H 9 pz Ryd( 2p) 0.00018 1.78148 223 H 10 S Val( 1S) 0.74915 -0.09549 224 H 10 S Ryd( 2S) 0.00075 1.02244 225 H 10 S Ryd( 3S) 0.00017 1.72765 226 H 10 px Ryd( 2p) 0.00012 2.49524 227 H 10 py Ryd( 2p) 0.00031 2.68963 228 H 10 pz Ryd( 2p) 0.00022 1.76263 229 Br 11 S Cor( 1S) 2.00000 -481.43408 230 Br 11 S Cor( 2S) 2.00000 -60.88034 231 Br 11 S Cor( 3S) 1.99973 -11.69087 232 Br 11 S Val( 4S) 1.85693 -1.20411 233 Br 11 S Ryd( 6S) 0.00298 0.68222 234 Br 11 S Ryd( 5S) 0.00018 0.28175 235 Br 11 S Ryd( 7S) 0.00000 14.99421 236 Br 11 S Ryd( 8S) 0.00000 102.17101 237 Br 11 S Ryd( 9S) 0.00000 957.75613 238 Br 11 px Cor( 2p) 2.00000 -56.19416 239 Br 11 px Cor( 3p) 1.99983 -6.90696 240 Br 11 px Val( 4p) 1.09188 -0.37791 241 Br 11 px Ryd( 5p) 0.00421 0.33268 242 Br 11 px Ryd( 6p) 0.00007 0.33313 243 Br 11 px Ryd( 7p) 0.00003 1.86732 244 Br 11 px Ryd( 8p) 0.00000 12.29158 245 Br 11 px Ryd( 9p) 0.00000 284.84038 246 Br 11 py Cor( 2p) 2.00000 -56.18990 247 Br 11 py Cor( 3p) 1.99998 -6.89641 248 Br 11 py Val( 4p) 1.96815 -0.43446 249 Br 11 py Ryd( 5p) 0.00186 0.35974 250 Br 11 py Ryd( 6p) 0.00010 0.37961 251 Br 11 py Ryd( 7p) 0.00001 1.67764 252 Br 11 py Ryd( 8p) 0.00000 12.15359 253 Br 11 py Ryd( 9p) 0.00000 284.82969 254 Br 11 pz Cor( 2p) 2.00000 -56.19056 255 Br 11 pz Cor( 3p) 1.99996 -6.89853 256 Br 11 pz Val( 4p) 1.83639 -0.43237 257 Br 11 pz Ryd( 6p) 0.00123 0.33814 258 Br 11 pz Ryd( 5p) 0.00007 0.32675 259 Br 11 pz Ryd( 7p) 0.00001 1.60679 260 Br 11 pz Ryd( 8p) 0.00000 12.10238 261 Br 11 pz Ryd( 9p) 0.00000 284.82414 262 Br 11 dxy Cor( 3d) 1.99991 -2.77618 263 Br 11 dxy Ryd( 4d) 0.00051 1.15199 264 Br 11 dxy Ryd( 5d) 0.00002 1.59604 265 Br 11 dxy Ryd( 6d) 0.00000 6.22147 266 Br 11 dxz Cor( 3d) 1.99993 -2.77781 267 Br 11 dxz Ryd( 4d) 0.00194 0.90212 268 Br 11 dxz Ryd( 5d) 0.00014 1.36593 269 Br 11 dxz Ryd( 6d) 0.00000 6.09114 270 Br 11 dyz Cor( 3d) 1.99999 -2.76665 271 Br 11 dyz Ryd( 4d) 0.00005 0.77958 272 Br 11 dyz Ryd( 5d) 0.00003 1.16223 273 Br 11 dyz Ryd( 6d) 0.00000 6.03405 274 Br 11 dx2y2 Cor( 3d) 1.99972 -2.77606 275 Br 11 dx2y2 Ryd( 4d) 0.00133 1.43734 276 Br 11 dx2y2 Ryd( 5d) 0.00013 1.72408 277 Br 11 dx2y2 Ryd( 6d) 0.00000 6.24187 278 Br 11 dz2 Cor( 3d) 1.99989 -2.77088 279 Br 11 dz2 Ryd( 4d) 0.00041 1.03279 280 Br 11 dz2 Ryd( 5d) 0.00010 1.47737 281 Br 11 dz2 Ryd( 6d) 0.00000 6.11711 282 H 12 S Val( 1S) 0.74884 -0.09310 283 H 12 S Ryd( 2S) 0.00073 1.02921 284 H 12 S Ryd( 3S) 0.00018 1.71114 285 H 12 px Ryd( 2p) 0.00013 2.50363 286 H 12 py Ryd( 2p) 0.00031 2.68529 287 H 12 pz Ryd( 2p) 0.00022 1.76409 288 H 13 S Val( 1S) 0.75563 -0.10128 289 H 13 S Ryd( 2S) 0.00069 1.25903 290 H 13 S Ryd( 3S) 0.00017 1.49931 291 H 13 px Ryd( 2p) 0.00013 2.53032 292 H 13 py Ryd( 2p) 0.00037 2.68298 293 H 13 pz Ryd( 2p) 0.00016 1.78887 294 O 14 S Cor( 1S) 1.99970 -19.16118 295 O 14 S Val( 2S) 1.63844 -1.13603 296 O 14 S Ryd( 4S) 0.00027 1.80026 297 O 14 S Ryd( 3S) 0.00015 0.99096 298 O 14 S Ryd( 5S) 0.00000 49.42487 299 O 14 px Val( 2p) 1.53988 -0.53679 300 O 14 px Ryd( 3p) 0.00183 0.86323 301 O 14 px Ryd( 4p) 0.00009 1.17202 302 O 14 px Ryd( 5p) 0.00003 5.17944 303 O 14 py Val( 2p) 1.66186 -0.56490 304 O 14 py Ryd( 3p) 0.00194 0.40090 305 O 14 py Ryd( 4p) 0.00020 1.09473 306 O 14 py Ryd( 5p) 0.00005 4.93952 307 O 14 pz Val( 2p) 1.72283 -0.53845 308 O 14 pz Ryd( 3p) 0.00183 0.30833 309 O 14 pz Ryd( 4p) 0.00008 0.84610 310 O 14 pz Ryd( 5p) 0.00000 4.67904 311 O 14 dxy Ryd( 3d) 0.00471 1.70167 312 O 14 dxy Ryd( 4d) 0.00004 6.80623 313 O 14 dxz Ryd( 3d) 0.00062 1.27959 314 O 14 dxz Ryd( 4d) 0.00001 6.54647 315 O 14 dyz Ryd( 3d) 0.00407 1.48046 316 O 14 dyz Ryd( 4d) 0.00002 6.66571 317 O 14 dx2y2 Ryd( 3d) 0.00570 1.87654 318 O 14 dx2y2 Ryd( 4d) 0.00008 6.83601 319 O 14 dz2 Ryd( 3d) 0.00316 1.61957 320 O 14 dz2 Ryd( 4d) 0.00000 6.68299 321 H 15 S Val( 1S) 0.48344 -0.09557 322 H 15 S Ryd( 3S) 0.00069 1.95585 323 H 15 S Ryd( 2S) 0.00029 0.58207 324 H 15 px Ryd( 2p) 0.00031 2.76443 325 H 15 py Ryd( 2p) 0.00035 1.89365 326 H 15 pz Ryd( 2p) 0.00062 1.72447 327 H 16 S Val( 1S) 0.75246 -0.14833 328 H 16 S Ryd( 2S) 0.00103 0.73065 329 H 16 S Ryd( 3S) 0.00010 1.74721 330 H 16 px Ryd( 2p) 0.00022 2.42524 331 H 16 py Ryd( 2p) 0.00010 1.92043 332 H 16 pz Ryd( 2p) 0.00014 2.02203 333 H 17 S Val( 1S) 0.74796 -0.13423 334 H 17 S Ryd( 2S) 0.00051 0.63490 335 H 17 S Ryd( 3S) 0.00009 1.85565 336 H 17 px Ryd( 2p) 0.00013 2.05544 337 H 17 py Ryd( 2p) 0.00024 2.46328 338 H 17 pz Ryd( 2p) 0.00016 1.91225 339 H 18 S Val( 1S) 0.72665 -0.14298 340 H 18 S Ryd( 2S) 0.00059 0.71527 341 H 18 S Ryd( 3S) 0.00010 1.76154 342 H 18 px Ryd( 2p) 0.00013 1.87375 343 H 18 py Ryd( 2p) 0.00013 1.85987 344 H 18 pz Ryd( 2p) 0.00022 2.53618 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom Br 11 Population inversion found on atom O 14 Population inversion found on atom H 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66855 1.99923 4.65591 0.01340 6.66855 C 2 0.61098 1.99904 3.36742 0.02256 5.38902 C 3 -0.19982 1.99891 4.18126 0.01966 6.19982 C 4 -0.07934 1.99908 4.06134 0.01892 6.07934 C 5 -0.21744 1.99895 4.19615 0.02234 6.21744 C 6 -0.03436 1.99869 4.00470 0.03097 6.03436 C 7 -0.22385 1.99895 4.20218 0.02272 6.22385 C 8 -0.08334 1.99909 4.06765 0.01661 6.08334 H 9 0.22601 0.00000 0.77264 0.00135 0.77399 H 10 0.24927 0.00000 0.74915 0.00158 0.75073 Br 11 0.23229 27.99895 6.75336 0.01540 34.76771 H 12 0.24959 0.00000 0.74884 0.00156 0.75041 H 13 0.24283 0.00000 0.75563 0.00154 0.75717 O 14 -0.58759 1.99970 6.56302 0.02488 8.58759 H 15 0.51430 0.00000 0.48344 0.00227 0.48570 H 16 0.24594 0.00000 0.75246 0.00160 0.75406 H 17 0.25091 0.00000 0.74796 0.00113 0.74909 H 18 0.27218 0.00000 0.72665 0.00116 0.72782 ======================================================================= * Total * 1.00000 45.99057 51.78976 0.21967 98.00000 Natural Population -------------------------------------------------------- Core 45.99057 ( 99.9795% of 46) Valence 51.78976 ( 99.5957% of 52) Natural Minimal Basis 97.78033 ( 99.7759% of 98) Natural Rydberg Basis 0.21967 ( 0.2241% of 98) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.55)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.87)2p( 2.50)4p( 0.01) C 3 [core]2S( 0.88)2p( 3.30)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.11)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 6 [core]2S( 0.98)2p( 3.03)3p( 0.02)3d( 0.01) C 7 [core]2S( 0.95)2p( 3.25)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.12)4p( 0.01) H 9 1S( 0.77) H 10 1S( 0.75) Br 11 [core]4S( 1.86)4p( 4.90)5p( 0.01) H 12 1S( 0.75) H 13 1S( 0.76) O 14 [core]2S( 1.64)2p( 4.92)3p( 0.01)3d( 0.02) H 15 1S( 0.48) H 16 1S( 0.75) H 17 1S( 0.75) H 18 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 94.51531 3.48469 23 20 0 6 3 4 0.52 2(2) 1.90 94.51531 3.48469 23 20 0 6 3 4 0.52 3(1) 1.80 94.37378 3.62622 23 19 0 7 3 4 0.52 4(2) 1.80 94.37378 3.62622 23 19 0 7 3 4 0.52 5(1) 1.70 94.11297 3.88703 23 18 0 8 3 4 0.52 6(2) 1.70 94.11297 3.88703 23 18 0 8 3 4 0.52 7(1) 1.60 95.49096 2.50904 23 20 0 6 1 4 0.34 8(2) 1.60 95.49096 2.50904 23 20 0 6 1 4 0.34 9(1) 1.50 95.35696 2.64304 23 20 0 6 0 5 0.71 10(2) 1.50 95.35696 2.64304 23 20 0 6 0 5 0.71 11(1) 1.60 95.49096 2.50904 23 20 0 6 1 4 0.34 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 45.99058 ( 99.980% of 46) Valence Lewis 49.50038 ( 95.193% of 52) ================== ============================ Total Lewis 95.49096 ( 97.440% of 98) ----------------------------------------------------- Valence non-Lewis 2.37693 ( 2.425% of 98) Rydberg non-Lewis 0.13212 ( 0.135% of 98) ================== ============================ Total non-Lewis 2.50904 ( 2.560% of 98) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98731) BD ( 1) C 1 - C 2 ( 48.66%) 0.6975* C 1 s( 28.34%)p 2.52( 71.49%)d 0.01( 0.17%) 0.0002 0.5321 0.0159 -0.0020 0.0001 -0.5193 0.0042 0.0079 0.0002 -0.6666 0.0182 0.0103 0.0008 -0.0180 0.0018 -0.0012 -0.0007 0.0345 -0.0000 -0.0012 0.0010 0.0007 -0.0002 -0.0110 0.0006 -0.0205 -0.0002 ( 51.34%) 0.7165* C 2 s( 35.92%)p 1.78( 64.04%)d 0.00( 0.04%) -0.0000 0.5992 0.0119 -0.0008 -0.0002 0.4891 0.0003 -0.0032 -0.0037 0.6332 0.0074 -0.0093 -0.0027 -0.0096 0.0004 -0.0004 0.0001 0.0145 -0.0055 0.0000 0.0002 0.0004 0.0003 0.0001 0.0052 -0.0101 -0.0063 2. (1.97206) BD ( 1) C 1 - H 16 ( 62.00%) 0.7874* C 1 s( 23.65%)p 3.22( 76.24%)d 0.00( 0.11%) -0.0001 0.4862 -0.0066 -0.0006 -0.0003 0.7201 -0.0002 0.0033 -0.0012 -0.1617 -0.0254 0.0041 -0.0011 -0.4658 -0.0009 -0.0018 -0.0010 -0.0142 -0.0009 -0.0227 -0.0034 0.0148 -0.0029 0.0094 0.0051 -0.0063 0.0035 ( 38.00%) 0.6164* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0003 -0.0138 0.0001 0.0085 3. (1.97783) BD ( 1) C 1 - H 17 ( 62.35%) 0.7896* C 1 s( 25.16%)p 2.97( 74.75%)d 0.00( 0.09%) -0.0002 0.5016 0.0012 0.0014 0.0001 -0.3839 -0.0183 0.0045 -0.0012 0.7072 -0.0029 0.0040 -0.0006 -0.3156 -0.0017 -0.0026 -0.0011 -0.0216 -0.0032 0.0125 0.0002 -0.0129 -0.0035 -0.0023 -0.0045 -0.0097 -0.0006 ( 37.65%) 0.6136* H 17 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0006 0.0002 0.0050 -0.0142 0.0065 4. (1.94745) BD ( 1) C 1 - H 18 ( 62.88%) 0.7930* C 1 s( 22.84%)p 3.37( 77.04%)d 0.01( 0.12%) -0.0001 0.4778 -0.0085 0.0009 0.0001 0.2482 -0.0076 0.0017 -0.0010 0.1643 -0.0175 0.0028 -0.0011 0.8254 0.0078 0.0039 0.0017 0.0038 -0.0021 0.0097 0.0028 -0.0022 0.0054 -0.0001 0.0010 0.0319 0.0021 ( 37.12%) 0.6093* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0002 -0.0055 -0.0044 -0.0142 5. (1.97470) BD ( 1) C 2 - C 3 ( 49.53%) 0.7037* C 2 s( 39.11%)p 1.56( 60.84%)d 0.00( 0.05%) -0.0001 -0.6254 -0.0022 -0.0017 -0.0009 0.7796 0.0197 -0.0116 0.0007 -0.0102 0.0013 0.0017 -0.0019 0.0071 0.0004 0.0000 -0.0001 -0.0039 -0.0036 0.0007 0.0011 -0.0005 -0.0006 -0.0195 0.0055 0.0044 -0.0063 ( 50.47%) 0.7104* C 3 s( 32.23%)p 2.10( 67.68%)d 0.00( 0.09%) -0.0001 -0.5677 0.0056 -0.0010 -0.0007 -0.8225 -0.0046 0.0049 0.0016 0.0123 -0.0024 0.0021 0.0009 -0.0001 -0.0006 0.0002 -0.0002 0.0008 0.0000 -0.0008 0.0001 -0.0001 0.0001 -0.0166 -0.0151 0.0195 0.0031 6. (1.99422) BD ( 1) C 2 - O 14 ( 31.81%) 0.5640* C 2 s( 24.89%)p 3.01( 74.96%)d 0.01( 0.15%) -0.0000 0.4981 -0.0276 -0.0007 -0.0012 0.3892 -0.0227 -0.0048 0.0043 -0.7714 0.0457 0.0072 0.0049 0.0182 -0.0011 -0.0003 -0.0002 -0.0226 0.0065 0.0016 0.0012 -0.0017 0.0000 -0.0199 0.0095 -0.0211 -0.0013 ( 68.19%) 0.8258* O 14 s( 38.64%)p 1.58( 61.04%)d 0.01( 0.31%) 0.0000 0.6216 0.0005 -0.0075 -0.0001 -0.3265 -0.0009 -0.0022 -0.0018 0.7094 -0.0092 -0.0043 -0.0002 -0.0207 0.0005 0.0002 0.0001 -0.0259 -0.0016 0.0008 0.0000 -0.0027 -0.0001 -0.0389 -0.0023 -0.0305 -0.0011 7. (1.97106) BD ( 1) C 3 - C 4 ( 52.23%) 0.7227* C 3 s( 33.67%)p 1.97( 66.26%)d 0.00( 0.06%) -0.0001 0.5803 0.0028 -0.0006 -0.0005 -0.4111 -0.0095 0.0041 0.0010 -0.7025 0.0064 0.0044 0.0009 0.0007 0.0003 0.0001 -0.0001 0.0027 0.0130 -0.0001 -0.0000 -0.0002 0.0000 -0.0065 -0.0076 -0.0191 -0.0024 ( 47.77%) 0.6912* C 4 s( 33.85%)p 1.95( 66.04%)d 0.00( 0.11%) 0.0001 0.5818 -0.0044 -0.0011 0.0017 0.4416 -0.0207 -0.0070 -0.0023 0.6817 0.0095 -0.0122 0.0017 0.0010 0.0004 0.0001 0.0000 0.0120 0.0106 -0.0001 0.0001 0.0001 -0.0000 -0.0125 -0.0050 -0.0252 0.0025 8. (1.97166) BD ( 1) C 3 - C 8 ( 52.02%) 0.7213* C 3 s( 33.98%)p 1.94( 65.96%)d 0.00( 0.06%) -0.0001 0.5829 0.0000 -0.0001 -0.0003 -0.3918 -0.0094 0.0031 0.0006 0.7113 -0.0083 -0.0052 -0.0009 -0.0012 0.0001 -0.0002 0.0000 -0.0036 -0.0126 -0.0003 0.0000 0.0004 0.0000 -0.0059 -0.0085 -0.0185 -0.0027 ( 47.98%) 0.6926* C 8 s( 34.28%)p 1.91( 65.61%)d 0.00( 0.11%) 0.0001 0.5855 -0.0034 -0.0003 0.0018 0.4300 -0.0208 -0.0061 -0.0023 -0.6859 -0.0075 0.0124 -0.0012 -0.0059 0.0003 -0.0000 0.0001 -0.0120 -0.0105 -0.0001 -0.0000 0.0000 0.0001 -0.0131 -0.0049 -0.0246 0.0022 9. (1.97284) BD ( 1) C 4 - C 5 ( 49.93%) 0.7066* C 4 s( 36.70%)p 1.72( 63.21%)d 0.00( 0.09%) 0.0001 0.6055 -0.0202 -0.0004 -0.0006 -0.7938 0.0128 0.0124 -0.0019 -0.0032 0.0402 -0.0023 0.0016 0.0025 -0.0000 -0.0000 0.0001 -0.0082 0.0005 -0.0002 -0.0001 0.0000 -0.0000 0.0137 0.0120 -0.0223 0.0018 ( 50.07%) 0.7076* C 5 s( 35.76%)p 1.79( 64.10%)d 0.00( 0.14%) -0.0002 0.5978 -0.0134 -0.0044 0.0006 0.7988 -0.0117 -0.0117 0.0028 -0.0269 0.0435 -0.0042 0.0011 -0.0032 0.0003 0.0000 -0.0000 0.0077 -0.0021 -0.0002 -0.0000 0.0000 -0.0000 0.0244 0.0071 -0.0265 0.0044 10. (1.66137) BD ( 2) C 4 - C 5 ( 47.19%) 0.6869* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 0.0002 -0.0000 0.0000 0.0035 0.0000 -0.0001 -0.0000 -0.0040 0.0001 -0.0001 -0.0001 0.9995 0.0092 0.0197 0.0041 0.0001 0.0000 -0.0166 -0.0072 0.0140 -0.0017 -0.0001 -0.0000 0.0001 0.0000 ( 52.81%) 0.7267* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0038 0.0000 0.0001 0.0000 -0.0048 -0.0001 -0.0001 0.0000 0.9995 0.0109 0.0152 0.0035 -0.0001 0.0000 0.0164 0.0037 0.0183 -0.0023 0.0002 0.0000 0.0001 -0.0000 11. (1.97734) BD ( 1) C 4 - H 13 ( 62.14%) 0.7883* C 4 s( 29.31%)p 2.41( 70.64%)d 0.00( 0.05%) 0.0003 -0.5411 -0.0190 -0.0014 0.0008 -0.4153 -0.0103 0.0015 0.0023 0.7306 0.0061 0.0043 -0.0021 0.0046 0.0001 0.0002 0.0001 0.0135 0.0089 0.0001 -0.0000 -0.0002 -0.0001 0.0036 0.0064 0.0115 0.0025 ( 37.86%) 0.6153* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0006 0.0100 -0.0192 -0.0001 12. (1.98080) BD ( 1) C 5 - C 6 ( 49.69%) 0.7049* C 5 s( 34.61%)p 1.89( 65.24%)d 0.00( 0.14%) 0.0000 0.5881 -0.0174 0.0023 -0.0005 -0.4171 0.0411 0.0026 0.0026 0.6903 0.0075 -0.0097 -0.0013 0.0049 -0.0001 -0.0000 0.0000 -0.0157 -0.0086 -0.0002 -0.0000 0.0004 0.0000 -0.0196 -0.0006 -0.0269 0.0035 ( 50.31%) 0.7093* C 6 s( 38.32%)p 1.61( 61.59%)d 0.00( 0.08%) 0.0000 0.6189 -0.0127 0.0012 0.0002 0.3331 0.0154 -0.0062 0.0043 -0.7100 0.0232 0.0052 0.0008 -0.0047 0.0000 0.0001 -0.0000 -0.0121 -0.0121 -0.0002 -0.0000 0.0003 0.0001 0.0002 -0.0098 -0.0212 -0.0030 13. (1.97620) BD ( 1) C 5 - H 12 ( 62.54%) 0.7908* C 5 s( 29.51%)p 2.39( 70.45%)d 0.00( 0.05%) 0.0004 -0.5427 -0.0227 -0.0022 0.0002 0.4297 0.0154 0.0008 -0.0018 0.7207 0.0115 0.0031 -0.0017 0.0018 -0.0000 0.0000 0.0000 -0.0126 -0.0089 -0.0000 -0.0001 -0.0001 0.0000 0.0102 0.0026 0.0104 0.0017 ( 37.46%) 0.6121* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0011 -0.0092 -0.0178 -0.0001 14. (1.98063) BD ( 1) C 6 - C 7 ( 50.21%) 0.7086* C 6 s( 38.37%)p 1.60( 61.54%)d 0.00( 0.08%) 0.0000 0.6193 -0.0131 0.0016 0.0002 0.3472 0.0145 -0.0065 0.0043 0.7029 -0.0237 -0.0050 -0.0008 0.0033 -0.0002 0.0000 -0.0000 0.0121 0.0126 -0.0001 0.0001 0.0001 0.0000 0.0008 -0.0094 -0.0210 -0.0031 ( 49.79%) 0.7056* C 7 s( 34.73%)p 1.87( 65.12%)d 0.00( 0.14%) 0.0000 0.5891 -0.0165 0.0022 -0.0003 -0.4307 0.0407 0.0027 0.0025 -0.6811 -0.0088 0.0097 0.0006 -0.0003 -0.0003 0.0001 -0.0000 0.0166 0.0084 -0.0001 0.0001 0.0003 -0.0001 -0.0187 -0.0004 -0.0271 0.0037 15. (1.98418) BD ( 1) C 6 -Br 11 ( 52.11%) 0.7218* C 6 s( 23.11%)p 3.31( 76.47%)d 0.02( 0.43%) 0.0001 -0.4799 -0.0282 0.0042 0.0005 0.8742 0.0190 -0.0034 -0.0081 -0.0086 -0.0003 0.0001 0.0002 -0.0028 -0.0001 0.0000 0.0000 0.0009 0.0001 0.0004 -0.0000 -0.0001 0.0001 -0.0480 -0.0024 0.0431 -0.0094 ( 47.89%) 0.6921*Br 11 s( 13.50%)p 6.40( 86.32%)d 0.01( 0.18%) -0.0000 -0.0000 -0.0002 -0.3636 0.0524 -0.0025 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.9270 0.0622 -0.0026 -0.0020 -0.0006 0.0000 -0.0000 0.0000 0.0088 -0.0005 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0032 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0007 -0.0002 0.0000 -0.0000 0.0002 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0358 0.0112 -0.0009 -0.0000 0.0192 -0.0077 0.0001 16. (1.97248) BD ( 1) C 7 - C 8 ( 49.96%) 0.7068* C 7 s( 35.66%)p 1.80( 64.19%)d 0.00( 0.14%) -0.0002 0.5970 -0.0155 -0.0037 0.0004 0.7997 -0.0137 -0.0112 0.0033 0.0111 -0.0438 0.0041 -0.0013 -0.0049 -0.0000 0.0001 -0.0000 -0.0088 0.0019 -0.0005 0.0000 0.0002 -0.0001 0.0237 0.0074 -0.0268 0.0047 ( 50.04%) 0.7074* C 8 s( 36.58%)p 1.73( 63.33%)d 0.00( 0.09%) 0.0001 0.6046 -0.0168 -0.0011 -0.0007 -0.7944 0.0122 0.0123 -0.0024 0.0184 -0.0388 0.0030 -0.0015 0.0067 -0.0002 -0.0002 0.0001 0.0075 -0.0013 -0.0005 -0.0001 -0.0000 0.0000 0.0138 0.0122 -0.0226 0.0017 17. (1.66381) BD ( 2) C 7 - C 8 ( 52.51%) 0.7246* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0001 -0.0000 0.0002 0.0000 0.0062 -0.0000 0.0001 0.0000 -0.0045 0.0000 0.0000 0.0001 0.9995 0.0096 0.0155 0.0025 -0.0003 0.0000 0.0153 0.0042 -0.0178 0.0018 -0.0001 0.0001 -0.0004 -0.0000 ( 47.49%) 0.6891* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0013 -0.0000 0.0000 0.0000 0.0073 -0.0002 0.0004 -0.0002 -0.0051 -0.0001 -0.0000 -0.0001 0.9995 0.0090 0.0211 0.0031 -0.0004 0.0003 -0.0154 -0.0078 -0.0116 0.0013 -0.0000 -0.0001 0.0006 -0.0002 18. (1.97615) BD ( 1) C 7 - H 10 ( 62.52%) 0.7907* C 7 s( 29.48%)p 2.39( 70.47%)d 0.00( 0.05%) -0.0004 0.5425 0.0235 0.0018 -0.0002 -0.4142 -0.0143 -0.0006 0.0017 0.7299 0.0126 0.0029 -0.0020 0.0059 0.0001 0.0000 -0.0000 -0.0119 -0.0088 -0.0001 -0.0001 0.0001 0.0001 -0.0108 -0.0030 -0.0105 -0.0015 ( 37.48%) 0.6122* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0011 0.0088 -0.0181 -0.0001 19. (1.97720) BD ( 1) C 8 - H 9 ( 61.29%) 0.7829* C 8 s( 28.99%)p 2.45( 70.96%)d 0.00( 0.05%) -0.0004 0.5382 0.0158 0.0011 -0.0009 0.4264 0.0131 -0.0023 -0.0005 0.7264 0.0035 0.0029 -0.0027 0.0013 -0.0001 0.0008 -0.0001 0.0147 0.0085 -0.0000 0.0001 0.0003 -0.0001 -0.0033 -0.0072 -0.0112 -0.0027 ( 38.71%) 0.6222* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0006 -0.0090 -0.0194 -0.0003 20. (1.98614) BD ( 1) O 14 - H 15 ( 76.03%) 0.8720* O 14 s( 21.65%)p 3.60( 77.98%)d 0.02( 0.38%) -0.0002 0.4652 0.0011 0.0027 -0.0004 0.8827 -0.0070 -0.0018 -0.0023 0.0010 0.0222 -0.0054 -0.0005 -0.0041 0.0002 -0.0001 0.0001 0.0382 -0.0017 -0.0022 0.0001 -0.0004 0.0001 0.0373 0.0036 -0.0298 0.0008 ( 23.97%) 0.4896* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0043 -0.0010 -0.0217 -0.0047 0.0002 21. (1.99923) 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 0.0003 -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 22. (1.99904) CR ( 1) C 2 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 23. (1.99891) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 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. (1.99908) 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 25. (1.99895) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 26. (1.99870) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 27. (1.99895) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 28. (1.99909) CR ( 1) C 8 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 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 29. (2.00000) CR ( 1)Br 11 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 30. (2.00000) CR ( 2)Br 11 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 31. (1.99973) CR ( 3)Br 11 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 32. (2.00000) CR ( 4)Br 11 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 33. (1.99983) CR ( 5)Br 11 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 34. (2.00000) CR ( 6)Br 11 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 35. (1.99998) CR ( 7)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 36. (2.00000) CR ( 8)Br 11 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 37. (1.99996) CR ( 9)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 -0.0005 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 38. (1.99991) CR (10)Br 11 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 0.0003 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 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 39. (1.99992) CR (11)Br 11 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 0.0008 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 40. (1.99999) CR (12)Br 11 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 41. (1.99973) CR (13)Br 11 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 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 42. (1.99989) CR (14)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 43. (1.99970) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0001 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 44. (0.69837) LP*( 1) C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0011 0.0001 0.0009 0.0005 -0.0079 -0.0003 0.0005 -0.0005 0.0203 0.0017 0.0018 0.0004 0.9992 0.0094 0.0257 0.0089 -0.0000 -0.0001 -0.0078 -0.0065 -0.0116 0.0035 0.0004 -0.0003 0.0010 0.0005 45. (1.09384) LP ( 1) C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0002 -0.0003 0.0006 -0.0000 0.0003 0.0008 0.0003 -0.0001 -0.0013 0.0004 0.0001 0.0002 -0.9998 -0.0032 -0.0133 -0.0053 -0.0001 -0.0001 -0.0127 0.0025 -0.0019 0.0004 -0.0002 -0.0000 0.0005 -0.0002 46. (0.94641) LP*( 1) C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0005 -0.0002 0.0000 -0.0000 -0.0029 -0.0001 -0.0000 0.0001 0.0057 0.0000 0.0002 0.0001 -0.9998 -0.0034 -0.0126 -0.0070 -0.0001 0.0001 0.0087 -0.0111 -0.0001 -0.0001 0.0001 -0.0001 -0.0000 0.0001 47. (1.99219) LP ( 1)Br 11 s( 86.76%)p 0.15( 13.24%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0003 0.9314 0.0100 -0.0003 -0.0000 0.0000 0.0000 0.0000 -0.0003 -0.3636 0.0130 -0.0012 0.0023 -0.0006 -0.0000 -0.0000 0.0000 0.0038 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0005 -0.0001 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 -0.0001 -0.0049 0.0009 -0.0002 0.0000 0.0027 -0.0015 0.0000 48. (1.96912) LP ( 2)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 0.0000 0.0003 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0096 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.9997 -0.0186 0.0008 0.0002 -0.0001 0.0000 -0.0000 0.0000 -0.0069 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0003 -0.0100 0.0001 0.0008 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 49. (1.83738) LP ( 3)Br 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 0.0008 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0031 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0069 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0005 0.9997 0.0147 -0.0011 0.0002 -0.0005 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0008 0.0173 0.0039 -0.0005 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 50. (1.97502) LP ( 1) O 14 s( 39.62%)p 1.52( 60.21%)d 0.00( 0.16%) -0.0001 0.6295 -0.0008 0.0037 0.0003 -0.3303 -0.0053 0.0032 -0.0017 -0.7017 -0.0034 0.0014 -0.0023 0.0239 -0.0005 0.0001 0.0000 -0.0263 0.0014 0.0009 -0.0000 0.0017 -0.0000 0.0264 -0.0014 0.0159 0.0001 51. (1.72741) LP ( 2) O 14 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) -0.0000 0.0003 0.0008 0.0002 0.0000 -0.0048 -0.0009 -0.0001 0.0001 -0.0315 -0.0002 0.0001 -0.0000 -0.9982 -0.0065 -0.0057 0.0009 -0.0009 0.0001 -0.0149 0.0015 -0.0482 0.0009 0.0018 -0.0001 0.0026 -0.0000 52. (0.00287) RY*( 1) C 1 s( 8.90%)p 9.39( 83.52%)d 0.85( 7.58%) 0.0000 0.0046 0.2981 -0.0086 -0.0001 0.0226 -0.5418 -0.0660 -0.0039 -0.0000 0.7244 -0.0106 -0.0815 0.0026 -0.0692 -0.0189 -0.0113 -0.0647 0.0226 -0.1013 0.0679 0.0385 -0.0459 0.1109 -0.1478 0.1103 -0.0799 53. (0.00072) RY*( 2) C 1 s( 15.66%)p 4.30( 67.31%)d 1.09( 17.03%) 0.0000 0.0134 0.3683 0.1442 0.0039 0.0176 0.7077 -0.0676 -0.0032 0.0162 0.3429 -0.0493 -0.0968 0.0039 -0.1928 -0.0142 -0.0182 0.0371 0.0185 0.0947 -0.0899 -0.2112 0.1274 0.2624 -0.1067 -0.0785 0.0655 54. (0.00039) RY*( 3) C 1 s( 0.17%)p99.99( 52.00%)d99.99( 47.83%) -0.0000 0.0009 0.0314 -0.0258 0.0100 0.0068 0.0403 0.0620 -0.0481 -0.0075 0.1093 -0.0546 -0.1169 -0.0143 0.6539 -0.0388 0.2328 -0.0909 0.0784 0.5949 -0.0180 0.2420 0.1573 0.0367 -0.1235 0.0757 0.0629 55. (0.00031) RY*( 4) C 1 s( 3.22%)p 7.54( 24.28%)d22.52( 72.50%) 0.0000 0.0006 0.1324 0.1192 -0.0213 0.0006 0.2424 -0.2161 0.0041 0.0272 0.1599 0.2025 0.1133 0.0139 0.2230 -0.0169 0.0831 0.0760 -0.0232 -0.3418 0.2621 0.5496 -0.2406 -0.2287 0.1358 -0.2650 0.1796 56. (0.00028) RY*( 5) C 1 s( 3.05%)p 9.12( 27.86%)d22.62( 69.09%) -0.0000 0.0027 0.1256 -0.1214 -0.0042 -0.0006 0.1864 0.3231 -0.2535 -0.0111 0.1047 -0.1902 -0.1350 0.0059 0.0007 0.0776 -0.0604 -0.5337 0.1914 -0.0945 0.0480 -0.0862 -0.0994 -0.5405 0.1388 0.1036 -0.1368 57. (0.00014) RY*( 6) C 1 s( 1.79%)p18.26( 32.72%)d36.54( 65.49%) 0.0000 -0.0000 -0.0814 0.1033 -0.0249 0.0319 0.0005 0.2764 0.2811 0.0206 0.3183 -0.0968 0.2198 -0.0095 0.0728 -0.0724 -0.0277 0.4925 -0.1323 0.1525 -0.0420 -0.2251 0.1347 -0.4722 0.2535 -0.1089 -0.0446 58. (0.00010) RY*( 7) C 1 s( 11.71%)p 5.89( 68.93%)d 1.65( 19.36%) 59. (0.00007) RY*( 8) C 1 s( 28.48%)p 1.65( 47.09%)d 0.86( 24.43%) 60. (0.00003) RY*( 9) C 1 s( 0.15%)p99.99( 34.07%)d99.99( 65.78%) 61. (0.00001) RY*(10) C 1 s( 8.58%)p 9.93( 85.19%)d 0.73( 6.23%) 62. (0.00001) RY*(11) C 1 s( 10.69%)p 7.34( 78.42%)d 1.02( 10.89%) 63. (0.00001) RY*(12) C 1 s( 6.10%)p 2.68( 16.37%)d12.72( 77.54%) 64. (0.00001) RY*(13) C 1 s( 77.17%)p 0.16( 12.19%)d 0.14( 10.64%) 65. (0.00000) RY*(14) C 1 s( 0.42%)p37.58( 15.70%)d99.99( 83.88%) 66. (0.00001) RY*(15) C 1 s( 1.74%)p34.32( 59.57%)d22.30( 38.70%) 67. (0.00000) RY*(16) C 1 s( 0.31%)p 4.90( 1.54%)d99.99( 98.14%) 68. (0.00001) RY*(17) C 1 s( 20.24%)p 3.16( 64.01%)d 0.78( 15.75%) 69. (0.00000) RY*(18) C 1 s( 0.22%)p33.24( 7.35%)d99.99( 92.43%) 70. (0.00000) RY*(19) C 1 s( 97.26%)p 0.02( 1.62%)d 0.01( 1.12%) 71. (0.00000) RY*(20) C 1 s( 3.24%)p 6.49( 21.04%)d23.35( 75.71%) 72. (0.00000) RY*(21) C 1 s( 0.27%)p99.99( 94.47%)d19.82( 5.27%) 73. (0.00000) RY*(22) C 1 s( 0.64%)p 8.19( 5.24%)d99.99( 94.12%) 74. (0.00932) RY*( 1) C 2 s( 5.92%)p15.68( 92.78%)d 0.22( 1.31%) 0.0000 0.0269 0.2410 0.0089 -0.0174 0.0238 -0.0275 0.0213 -0.0332 -0.0347 -0.9609 -0.0075 0.0101 0.0021 0.0167 -0.0001 0.0023 -0.0346 0.0472 -0.0105 -0.0092 0.0055 0.0059 -0.0532 -0.0648 0.0309 0.0374 75. (0.00170) RY*( 2) C 2 s( 13.39%)p 2.37( 31.66%)d 4.10( 54.95%) -0.0000 -0.0122 0.3530 -0.0871 0.0387 -0.0167 -0.3559 -0.4040 0.1395 0.0023 0.0256 -0.0638 0.0250 0.0005 0.0353 0.0086 0.0178 0.0248 -0.1925 0.1479 0.1052 -0.1074 0.0131 -0.1879 0.5348 -0.2253 -0.3083 76. (0.00150) RY*( 3) C 2 s( 4.28%)p 4.26( 18.22%)d18.11( 77.50%) -0.0000 0.0073 0.2026 0.0344 0.0225 -0.0065 0.2945 -0.1754 -0.0006 -0.0157 0.0402 -0.1728 0.0233 0.0044 0.0262 -0.1750 -0.0329 0.1689 -0.1398 -0.6569 -0.1781 0.4745 0.0064 -0.1487 0.1262 -0.0028 0.0234 77. (0.00133) RY*( 4) C 2 s( 12.64%)p 3.09( 39.10%)d 3.82( 48.26%) -0.0000 0.0167 0.3413 0.0935 0.0306 -0.0053 0.5393 -0.1028 -0.1766 -0.0257 0.0830 -0.1976 0.0402 -0.0017 0.0066 0.0982 0.0209 0.2805 -0.1894 0.3749 0.1019 -0.2472 0.0091 -0.2380 -0.0318 0.1977 0.2431 78. (0.00100) RY*( 5) C 2 s( 11.38%)p 4.61( 52.49%)d 3.18( 36.13%) 0.0000 -0.0100 0.3371 0.0016 0.0036 0.0160 -0.5752 0.1530 -0.0605 -0.0106 0.1177 -0.3089 0.1208 0.0025 -0.1929 0.0569 -0.0481 0.1145 -0.3036 0.0305 -0.0709 0.1762 -0.0291 0.1487 -0.3120 0.2431 0.1989 79. (0.00071) RY*( 6) C 2 s( 0.92%)p55.07( 50.86%)d52.21( 48.22%) -0.0000 0.0029 -0.0128 0.0735 0.0605 -0.0041 0.0478 -0.1129 0.0248 0.0085 -0.0107 0.2855 -0.0402 0.0116 -0.6038 0.1464 -0.1531 -0.0527 0.1699 0.3007 0.0345 0.5136 -0.1404 -0.1301 0.1811 0.0633 0.1472 80. (0.00034) RY*( 7) C 2 s( 33.77%)p 0.64( 21.67%)d 1.32( 44.56%) 0.0000 -0.0045 0.5552 -0.0940 -0.1434 0.0075 0.1050 0.3850 0.1941 -0.0151 0.1377 -0.0028 0.0039 0.0022 -0.0034 -0.0221 0.0061 0.1944 0.5503 0.0337 0.0344 0.0509 -0.0257 0.1738 -0.0085 -0.1859 -0.1859 81. (0.00030) RY*( 8) C 2 s( 17.96%)p 2.32( 41.72%)d 2.25( 40.33%) -0.0000 0.0026 0.4190 -0.0604 -0.0194 -0.0026 0.0213 0.2032 -0.1649 0.0088 0.1335 0.5096 -0.2111 -0.0025 0.1495 -0.0610 0.0028 -0.5313 -0.2501 -0.1051 -0.0030 -0.0374 -0.0566 -0.1416 -0.0058 0.0596 0.1384 82. (0.00029) RY*( 9) C 2 s( 1.08%)p23.70( 25.53%)d68.14( 73.39%) -0.0000 -0.0060 -0.0437 0.0512 0.0788 -0.0047 -0.3706 -0.0391 -0.1013 0.0137 0.0622 0.1479 -0.0991 -0.0023 0.2279 -0.1161 0.0702 0.2902 0.4442 -0.0936 0.0103 -0.0589 0.0691 -0.5408 0.0189 0.1774 0.3332 83. (0.00013) RY*(10) C 2 s( 0.24%)p99.99( 42.09%)d99.99( 57.66%) 0.0000 0.0009 -0.0324 0.0352 0.0114 0.0027 0.0169 -0.0240 0.0400 -0.0019 -0.0090 -0.0068 0.0349 0.0109 0.5492 -0.3172 0.1212 -0.0321 -0.0467 0.4965 -0.0944 0.5332 0.1068 0.1400 0.0242 0.0347 0.0314 84. (0.00013) RY*(11) C 2 s( 7.20%)p 4.16( 29.92%)d 8.74( 62.88%) 0.0000 -0.0024 -0.0626 0.2461 -0.0864 0.0019 -0.0469 0.2348 0.0385 -0.0115 -0.0553 0.4355 -0.2072 -0.0019 -0.0364 0.0569 0.0084 0.5645 -0.3900 0.0344 -0.0772 0.0427 0.1905 -0.0604 -0.1038 -0.2487 -0.1911 85. (0.00008) RY*(12) C 2 s( 31.24%)p 0.50( 15.73%)d 1.70( 53.04%) 86. (0.00005) RY*(13) C 2 s( 24.34%)p 0.67( 16.35%)d 2.44( 59.31%) 87. (0.00005) RY*(14) C 2 s( 15.75%)p 2.63( 41.48%)d 2.71( 42.77%) 88. (0.00001) RY*(15) C 2 s( 0.89%)p75.03( 67.14%)d35.73( 31.97%) 89. (0.00001) RY*(16) C 2 s( 18.20%)p 1.07( 19.43%)d 3.43( 62.36%) 90. (0.00000) RY*(17) C 2 s( 0.11%)p99.99( 98.31%)d14.39( 1.58%) 91. (0.00000) RY*(18) C 2 s( 0.54%)p99.99( 88.53%)d20.22( 10.93%) 92. (0.00000) RY*(19) C 2 s( 91.90%)p 0.06( 5.51%)d 0.03( 2.59%) 93. (0.00000) RY*(20) C 2 s( 0.71%)p 3.33( 2.38%)d99.99( 96.90%) 94. (0.00001) RY*(21) C 2 s( 2.75%)p34.60( 95.19%)d 0.75( 2.06%) 95. (0.00000) RY*(22) C 2 s( 4.86%)p 0.84( 4.09%)d18.74( 91.05%) 96. (0.00659) RY*( 1) C 3 s( 1.13%)p81.84( 92.52%)d 5.61( 6.35%) -0.0000 -0.0019 0.1057 -0.0039 0.0111 0.0082 -0.6299 0.0019 -0.0092 0.0057 0.7259 0.0077 -0.0348 -0.0002 -0.0080 -0.0012 -0.0006 0.1189 -0.1306 0.0027 0.0009 0.0001 -0.0002 0.0138 -0.1359 0.1097 -0.0395 97. (0.00523) RY*( 2) C 3 s( 2.82%)p31.61( 89.18%)d 2.84( 8.00%) -0.0000 -0.0034 0.1658 0.0267 -0.0020 0.0130 -0.6947 -0.0003 -0.0555 -0.0047 -0.6358 0.0010 0.0402 -0.0009 0.0083 0.0026 -0.0011 -0.1111 0.1286 -0.0009 0.0017 0.0008 0.0007 0.0695 -0.1996 0.0765 -0.0245 98. (0.00103) RY*( 3) C 3 s( 0.24%)p99.99( 70.51%)d99.99( 29.25%) -0.0000 -0.0020 0.0422 -0.0250 -0.0000 -0.0019 0.0139 -0.0438 0.0005 0.0013 0.0431 0.0319 -0.0536 -0.0089 0.8208 -0.0891 0.1244 -0.1273 0.0580 0.4909 -0.1233 0.0952 -0.0311 0.0677 -0.0203 -0.0408 0.0058 99. (0.00090) RY*( 4) C 3 s( 1.74%)p 5.47( 9.49%)d51.13( 88.77%) 0.0000 0.0047 0.1248 0.0419 -0.0030 0.0085 -0.0394 0.0361 0.0907 0.0051 0.1206 0.0898 -0.2383 0.0006 -0.0601 0.0237 -0.0118 -0.6209 0.3217 -0.0339 0.0081 -0.0155 -0.0124 -0.5839 0.1929 0.1307 -0.0437 100. (0.00083) RY*( 5) C 3 s( 21.36%)p 0.51( 10.99%)d 3.17( 67.65%) -0.0000 0.0023 0.4617 0.0002 0.0212 0.0104 -0.0005 -0.0650 0.1027 -0.0034 -0.1282 -0.1302 0.2250 -0.0009 0.1000 -0.0263 0.0181 0.4539 -0.2566 0.0549 -0.0129 0.0157 -0.0028 -0.6047 0.1868 -0.0042 -0.0241 101. (0.00056) RY*( 6) C 3 s( 55.42%)p 0.42( 23.47%)d 0.38( 21.11%) -0.0000 -0.0060 0.7400 -0.0776 -0.0233 -0.0022 0.1707 -0.3004 -0.0304 0.0051 0.0736 0.2836 -0.1422 0.0006 -0.0802 0.0406 -0.0156 -0.0863 0.0981 -0.0865 -0.0176 -0.0797 -0.0124 0.2839 -0.1471 -0.2710 0.0634 102. (0.00043) RY*( 7) C 3 s( 0.31%)p 3.39( 1.04%)d99.99( 98.66%) 0.0000 0.0000 0.0545 -0.0090 0.0004 -0.0000 0.0122 0.0070 -0.0012 0.0004 0.0052 0.0355 -0.0233 -0.0005 -0.0820 -0.0343 -0.0208 -0.0061 0.0191 0.0153 -0.0168 0.7349 0.6673 0.0161 0.0020 -0.0024 0.0030 103. (0.00033) RY*( 8) C 3 s( 12.68%)p 3.77( 47.76%)d 3.12( 39.56%) 0.0000 0.0118 0.2602 0.2416 0.0244 0.0011 0.1996 -0.0118 -0.0408 -0.0082 0.0464 -0.6421 0.1309 0.0010 0.0501 0.0410 -0.0092 -0.2960 -0.1683 -0.1119 -0.0518 0.0287 -0.0037 0.1301 -0.2951 0.3730 -0.1429 104. (0.00025) RY*( 9) C 3 s( 0.62%)p25.00( 15.55%)d99.99( 83.83%) 0.0000 0.0014 0.0599 0.0511 -0.0028 0.0002 0.0387 -0.0132 0.0034 -0.0009 0.0032 -0.0652 0.0203 -0.0067 -0.3850 -0.0274 -0.0107 -0.0429 -0.0204 0.7756 0.4520 -0.1279 0.0849 0.0184 -0.0686 0.0373 -0.0106 105. (0.00018) RY*(10) C 3 s( 4.51%)p 5.65( 25.51%)d15.51( 69.98%) -0.0000 -0.0277 -0.0634 0.1901 -0.0647 0.0038 -0.1246 0.1166 0.2784 -0.0040 0.0350 -0.3832 -0.0153 -0.0000 -0.0100 0.0046 -0.0027 -0.1631 -0.0742 -0.0207 -0.0107 -0.0323 0.0628 -0.0685 -0.0875 -0.7967 0.1229 106. (0.00013) RY*(11) C 3 s( 37.86%)p 0.44( 16.75%)d 1.20( 45.39%) -0.0000 0.0029 -0.1358 0.6001 0.0003 0.0121 0.1152 -0.1372 0.1926 0.0052 0.0078 0.3104 -0.0172 0.0008 0.0230 -0.0308 -0.0009 0.2064 0.1730 -0.0123 -0.0115 0.0521 -0.0502 -0.2187 -0.5700 0.0470 -0.0289 107. (0.00009) RY*(12) C 3 s( 8.65%)p 9.62( 83.20%)d 0.94( 8.15%) 108. (0.00006) RY*(13) C 3 s( 25.02%)p 0.28( 6.94%)d 2.72( 68.05%) 109. (0.00005) RY*(14) C 3 s( 1.48%)p31.99( 47.44%)d34.44( 51.08%) 110. (0.00003) RY*(15) C 3 s( 3.81%)p21.49( 81.90%)d 3.75( 14.29%) 111. (0.00003) RY*(16) C 3 s( 23.64%)p 0.56( 13.17%)d 2.67( 63.19%) 112. (0.00003) RY*(17) C 3 s( 3.39%)p14.23( 48.23%)d14.28( 48.39%) 113. (0.00000) RY*(18) C 3 s( 0.07%)p99.99( 97.78%)d31.29( 2.16%) 114. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 99.07%)d 0.01( 0.93%) 115. (0.00000) RY*(20) C 3 s( 0.01%)p 1.00( 11.74%)d 7.52( 88.26%) 116. (0.00000) RY*(21) C 3 s( 93.45%)p 0.05( 4.37%)d 0.02( 2.17%) 117. (0.00000) RY*(22) C 3 s( 1.91%)p 1.85( 3.52%)d49.62( 94.57%) 118. (0.00626) RY*( 1) C 4 s( 0.65%)p99.99( 91.43%)d12.21( 7.93%) -0.0000 0.0171 0.0744 -0.0246 0.0072 -0.0122 0.6950 -0.0000 0.0167 0.0248 -0.6548 0.0322 -0.0195 0.0001 0.0012 0.0003 0.0003 0.1056 -0.2244 0.0023 -0.0011 0.0010 0.0005 0.0454 -0.1189 -0.0386 0.0082 119. (0.00280) RY*( 2) C 4 s( 0.42%)p99.99( 92.57%)d16.68( 7.01%) -0.0000 0.0159 -0.0439 0.0450 -0.0008 -0.0278 -0.6971 0.0338 0.1049 -0.0093 -0.6496 0.0588 0.0297 0.0004 -0.0190 -0.0045 -0.0030 0.1422 -0.1752 0.0002 0.0052 0.0048 0.0018 0.0562 0.0135 -0.1183 0.0425 120. (0.00083) RY*( 3) C 4 s( 1.63%)p39.56( 64.42%)d20.85( 33.95%) -0.0000 0.0012 0.1258 -0.0215 0.0017 -0.0028 -0.0254 0.0166 0.0390 0.0009 0.0152 0.0086 -0.0113 -0.0132 0.7963 0.0444 0.0710 0.0591 -0.0313 -0.3632 -0.2967 -0.2707 -0.2009 0.0236 -0.0230 0.0159 -0.0107 121. (0.00074) RY*( 4) C 4 s( 62.12%)p 0.20( 12.57%)d 0.41( 25.31%) -0.0000 0.0071 0.7871 -0.0369 0.0152 -0.0171 -0.0837 -0.1859 0.2133 0.0082 0.1368 0.0029 -0.0737 0.0017 -0.1178 -0.0051 -0.0128 0.2806 -0.0645 0.0488 0.0468 0.0413 0.0300 0.2917 -0.2486 0.0955 -0.0836 122. (0.00066) RY*( 5) C 4 s( 0.98%)p46.12( 45.37%)d54.52( 53.64%) -0.0000 -0.0037 0.0016 0.0977 0.0169 -0.0119 0.0129 -0.5400 0.2271 -0.0013 -0.2008 -0.1833 0.1823 -0.0002 0.0558 -0.0019 0.0039 -0.4047 0.5442 0.0097 -0.0086 -0.0098 -0.0033 0.1156 -0.1645 -0.1690 0.0849 123. (0.00039) RY*( 6) C 4 s( 0.00%)p 1.00( 13.86%)d 6.21( 86.14%) -0.0000 0.0002 -0.0016 0.0032 0.0025 -0.0001 0.0064 -0.0051 0.0053 0.0008 -0.0054 -0.0004 0.0176 -0.0119 -0.3141 -0.1945 -0.0391 -0.0228 0.0174 -0.7875 -0.0175 0.3542 -0.3381 0.0049 -0.0103 0.0133 -0.0043 124. (0.00030) RY*( 7) C 4 s( 1.91%)p18.14( 34.71%)d33.13( 63.38%) -0.0000 0.0201 0.0231 0.1199 0.0619 0.0033 -0.0233 0.4639 0.1965 0.0150 -0.1298 -0.1456 0.2325 0.0000 0.0102 0.0170 -0.0001 -0.3421 0.0923 0.0236 0.0152 0.0073 0.0049 0.1946 -0.0917 0.5963 -0.3249 125. (0.00021) RY*( 8) C 4 s( 17.72%)p 0.94( 16.58%)d 3.71( 65.70%) -0.0000 0.0172 0.3745 -0.1866 -0.0424 -0.0211 -0.0587 -0.1790 -0.0965 0.0117 -0.1733 0.2445 -0.1745 0.0002 -0.0044 -0.0086 0.0027 -0.3396 0.0347 0.0125 -0.0019 0.0109 0.0008 -0.6145 0.2691 0.2943 -0.0599 126. (0.00016) RY*( 9) C 4 s( 16.33%)p 3.26( 53.27%)d 1.86( 30.40%) -0.0000 -0.0146 0.2794 0.2912 -0.0148 -0.0068 0.0428 0.3900 0.1552 -0.0042 -0.0571 -0.5602 -0.1871 -0.0005 -0.0357 0.0352 0.0054 0.0808 0.2133 -0.0109 -0.0106 -0.0097 -0.0008 -0.3000 0.2385 -0.3194 0.0525 127. (0.00010) RY*(10) C 4 s( 26.38%)p 2.20( 57.94%)d 0.59( 15.67%) 0.0000 0.0096 -0.0999 0.4963 -0.0864 -0.0071 -0.0564 -0.1963 -0.4381 -0.0007 -0.0785 -0.1085 -0.5721 0.0004 0.0112 -0.0171 0.0026 0.0346 0.0707 -0.0223 0.0049 -0.0393 0.0016 0.0822 -0.2225 0.2263 -0.2024 128. (0.00006) RY*(11) C 4 s( 0.65%)p99.99( 74.09%)d38.82( 25.26%) 129. (0.00005) RY*(12) C 4 s( 22.83%)p 0.37( 8.56%)d 3.01( 68.61%) 130. (0.00003) RY*(13) C 4 s( 10.53%)p 2.54( 26.79%)d 5.95( 62.67%) 131. (0.00002) RY*(14) C 4 s( 12.92%)p 4.65( 60.08%)d 2.09( 27.00%) 132. (0.00003) RY*(15) C 4 s( 0.00%)p 1.00( 43.19%)d 1.32( 56.81%) 133. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 134. (0.00000) RY*(17) C 4 s( 0.09%)p18.50( 1.69%)d99.99( 98.22%) 135. (0.00000) RY*(18) C 4 s( 0.01%)p 1.00( 0.52%)d99.99( 99.47%) 136. (0.00000) RY*(19) C 4 s( 83.46%)p 0.15( 12.12%)d 0.05( 4.42%) 137. (0.00000) RY*(20) C 4 s( 1.90%)p32.88( 62.60%)d18.65( 35.50%) 138. (0.00001) RY*(21) C 4 s( 38.83%)p 0.64( 24.96%)d 0.93( 36.21%) 139. (0.00000) RY*(22) C 4 s( 0.75%)p 4.25( 3.20%)d99.99( 96.05%) 140. (0.00675) RY*( 1) C 5 s( 1.78%)p51.28( 91.29%)d 3.89( 6.93%) 0.0000 0.0203 0.1296 0.0242 0.0027 0.0109 -0.7411 -0.0353 -0.0103 0.0418 -0.5991 0.0373 -0.0142 0.0001 0.0003 0.0005 -0.0002 -0.0489 0.2296 -0.0006 0.0020 0.0006 -0.0006 -0.0408 -0.0887 -0.0580 0.0356 141. (0.00304) RY*( 2) C 5 s( 0.41%)p99.99( 97.53%)d 5.04( 2.06%) 0.0000 0.0127 0.0443 -0.0370 -0.0245 0.0391 0.6453 -0.0453 -0.0962 -0.0146 -0.7321 0.0853 0.0500 -0.0003 -0.0050 0.0012 0.0006 -0.0578 0.1240 -0.0006 0.0008 -0.0002 -0.0005 0.0230 0.0264 -0.0232 0.0119 142. (0.00096) RY*( 3) C 5 s( 80.41%)p 0.10( 8.04%)d 0.14( 11.55%) 0.0000 0.0061 0.8853 -0.1426 0.0074 0.0193 0.0759 0.1434 -0.1696 0.0179 0.1558 0.0115 -0.0001 0.0002 -0.0138 -0.0012 -0.0014 -0.1161 0.1048 -0.0022 -0.0004 0.0021 0.0026 -0.2793 -0.0581 0.0964 -0.0180 143. (0.00081) RY*( 4) C 5 s( 0.02%)p99.99( 84.77%)d99.99( 15.21%) 0.0000 0.0001 0.0123 -0.0032 0.0005 0.0002 0.0042 0.0040 -0.0007 0.0003 -0.0012 0.0002 -0.0004 -0.0092 0.9151 -0.0010 0.1008 -0.0057 0.0006 0.1697 0.1916 -0.2665 -0.1245 -0.0047 0.0004 -0.0008 -0.0024 144. (0.00063) RY*( 5) C 5 s( 2.90%)p 3.96( 11.50%)d29.50( 85.60%) -0.0000 0.0014 0.0984 0.1305 0.0480 -0.0153 0.0505 -0.1273 0.2229 -0.0035 0.1339 0.0102 -0.1681 0.0001 -0.0013 -0.0000 -0.0031 -0.6014 0.3843 -0.0076 0.0029 -0.0046 0.0026 0.5724 -0.0976 0.0554 -0.0799 145. (0.00031) RY*( 6) C 5 s( 40.61%)p 0.88( 35.73%)d 0.58( 23.66%) 0.0000 0.0018 0.0448 0.6347 -0.0354 0.0068 -0.0131 0.1984 -0.4825 -0.0057 -0.0671 -0.2769 0.0569 -0.0005 0.0091 -0.0190 0.0073 -0.1713 -0.3551 0.0078 -0.0180 0.0289 -0.0073 0.1348 -0.2343 -0.0453 -0.0691 146. (0.00029) RY*( 7) C 5 s( 0.03%)p99.99( 13.66%)d99.99( 86.31%) -0.0000 -0.0001 0.0007 0.0178 -0.0010 0.0001 -0.0014 0.0097 -0.0189 -0.0003 -0.0033 -0.0178 0.0038 0.0156 -0.0647 0.3577 -0.0584 0.0001 -0.0176 -0.5478 0.2316 -0.6050 0.3780 0.0039 -0.0074 -0.0071 0.0019 147. (0.00016) RY*( 8) C 5 s( 0.01%)p99.99( 18.64%)d99.99( 81.35%) 0.0000 0.0005 -0.0009 0.0074 0.0069 0.0011 0.0038 0.0203 0.0339 -0.0002 -0.0061 0.0040 -0.0196 0.0060 0.3389 -0.2376 0.1140 0.0023 0.0083 -0.6133 -0.5125 0.3295 0.2552 -0.0198 0.0155 0.0181 0.0051 148. (0.00008) RY*( 9) C 5 s( 6.14%)p 7.29( 44.72%)d 8.01( 49.14%) 149. (0.00009) RY*(10) C 5 s( 3.40%)p 8.25( 28.07%)d20.13( 68.52%) 150. (0.00005) RY*(11) C 5 s( 9.88%)p 5.51( 54.39%)d 3.62( 35.73%) 151. (0.00003) RY*(12) C 5 s( 28.94%)p 0.21( 6.06%)d 2.25( 65.00%) 152. (0.00004) RY*(13) C 5 s( 12.50%)p 4.35( 54.35%)d 2.65( 33.15%) 153. (0.00000) RY*(14) C 5 s( 9.75%)p 1.33( 13.00%)d 7.92( 77.25%) 154. (0.00000) RY*(15) C 5 s( 7.72%)p10.30( 79.52%)d 1.65( 12.75%) 155. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 7.71%)d11.97( 92.29%) 156. (0.00000) RY*(17) C 5 s( 94.42%)p 0.01( 1.25%)d 0.05( 4.33%) 157. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 158. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 75.42%)d 0.33( 24.58%) 159. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 160. (0.00001) RY*(21) C 5 s( 0.84%)p85.53( 72.13%)d32.04( 27.02%) 161. (0.00000) RY*(22) C 5 s( 0.35%)p 6.98( 2.45%)d99.99( 97.20%) 162. (0.00787) RY*( 1) C 6 s( 0.00%)p 1.00( 92.38%)d 0.08( 7.62%) -0.0000 -0.0000 -0.0000 0.0007 -0.0000 -0.0005 -0.0124 -0.0020 -0.0004 -0.0381 -0.9579 -0.0658 0.0119 -0.0002 -0.0054 -0.0004 -0.0000 0.2659 0.0741 0.0013 0.0005 -0.0010 -0.0003 0.0051 0.0017 0.0006 -0.0006 163. (0.00735) RY*( 2) C 6 s( 0.90%)p99.99( 93.40%)d 6.35( 5.70%) 0.0000 -0.0040 0.0571 0.0747 0.0116 -0.0299 0.9638 -0.0620 0.0086 0.0004 -0.0117 0.0014 0.0015 0.0001 -0.0067 0.0002 -0.0001 0.0017 0.0036 0.0035 0.0006 -0.0017 0.0011 0.0079 -0.1763 0.1587 -0.0262 164. (0.00397) RY*( 3) C 6 s( 0.00%)p 1.00( 40.60%)d 1.46( 59.40%) -0.0000 0.0000 0.0015 0.0001 0.0002 0.0002 -0.0061 0.0011 0.0000 -0.0001 0.0037 -0.0004 -0.0004 0.0085 -0.6364 0.0286 0.0094 -0.0038 -0.0002 0.7706 0.0004 -0.0078 0.0016 0.0021 0.0012 -0.0057 -0.0000 165. (0.00086) RY*( 4) C 6 s( 0.01%)p99.99( 27.02%)d99.99( 72.96%) -0.0000 0.0000 0.0108 -0.0019 0.0009 0.0005 0.0007 0.0067 -0.0022 -0.0008 0.1749 0.4649 -0.1533 0.0000 0.0010 0.0024 -0.0000 0.8190 -0.2420 0.0040 -0.0013 0.0004 0.0034 0.0154 -0.0034 -0.0014 0.0020 166. (0.00072) RY*( 5) C 6 s( 41.10%)p 0.02( 0.92%)d 1.41( 57.98%) -0.0000 0.0309 0.5669 0.2977 0.0099 -0.0149 -0.0614 0.0708 0.0084 0.0002 0.0014 -0.0068 0.0065 -0.0000 -0.0002 -0.0025 -0.0011 0.0119 -0.0002 0.0016 -0.0006 0.0086 0.0047 -0.7083 0.1315 0.2152 -0.1192 167. (0.00050) RY*( 6) C 6 s( 6.56%)p 1.59( 10.45%)d12.64( 82.99%) -0.0000 0.0224 -0.0713 0.2450 -0.0030 -0.0133 -0.2461 -0.2075 0.0101 0.0002 -0.0004 0.0209 0.0120 0.0001 -0.0010 0.0019 -0.0001 -0.0114 -0.0043 0.0026 0.0004 -0.0156 -0.0013 0.1874 -0.5422 0.6750 -0.2115 168. (0.00045) RY*( 7) C 6 s( 0.02%)p 4.74( 0.07%)d99.99( 99.91%) -0.0000 0.0003 0.0087 -0.0086 -0.0006 0.0001 0.0021 0.0014 -0.0032 0.0000 -0.0003 0.0050 0.0011 0.0001 0.0219 0.0110 0.0083 -0.0014 -0.0060 0.0110 -0.0124 -0.7709 -0.6358 -0.0107 0.0062 -0.0076 -0.0049 169. (0.00033) RY*( 8) C 6 s( 0.05%)p99.99( 37.56%)d99.99( 62.39%) 0.0000 -0.0006 0.0222 -0.0026 -0.0009 0.0017 0.0032 0.0032 -0.0046 0.0160 -0.2176 0.5720 0.0263 0.0001 -0.0059 0.0018 -0.0011 -0.4627 -0.6398 -0.0062 -0.0039 0.0045 0.0066 -0.0002 0.0098 -0.0147 0.0059 170. (0.00018) RY*( 9) C 6 s( 52.35%)p 0.06( 3.23%)d 0.85( 44.42%) -0.0000 -0.0006 0.6901 -0.1947 0.0970 0.0476 -0.0158 0.0627 0.1590 -0.0007 0.0028 -0.0171 -0.0154 -0.0002 -0.0014 -0.0043 -0.0018 -0.0093 0.0129 -0.0031 0.0016 0.0003 0.0002 0.5801 0.2452 0.2103 0.0561 171. (0.00009) RY*(10) C 6 s( 43.90%)p 0.39( 16.98%)d 0.89( 39.12%) 172. (0.00004) RY*(11) C 6 s( 0.14%)p99.99( 95.51%)d31.75( 4.36%) 173. (0.00004) RY*(12) C 6 s( 18.77%)p 4.04( 75.81%)d 0.29( 5.42%) 174. (0.00004) RY*(13) C 6 s( 27.48%)p 2.45( 67.44%)d 0.19( 5.08%) 175. (0.00001) RY*(14) C 6 s( 21.01%)p 1.05( 22.01%)d 2.71( 56.99%) 176. (0.00000) RY*(15) C 6 s( 0.01%)p99.99( 99.97%)d 1.26( 0.02%) 177. (0.00001) RY*(16) C 6 s( 0.04%)p 1.58( 0.06%)d99.99( 99.90%) 178. (0.00001) RY*(17) C 6 s( 0.01%)p 1.00( 59.41%)d 0.68( 40.58%) 179. (0.00000) RY*(18) C 6 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 180. (0.00000) RY*(19) C 6 s( 0.02%)p99.99( 99.92%)d 4.10( 0.06%) 181. (0.00000) RY*(20) C 6 s( 87.46%)p 0.09( 8.14%)d 0.05( 4.40%) 182. (0.00001) RY*(21) C 6 s( 0.01%)p 1.00( 47.28%)d 1.12( 52.72%) 183. (0.00000) RY*(22) C 6 s( 0.36%)p 6.21( 2.27%)d99.99( 97.37%) 184. (0.00684) RY*( 1) C 7 s( 1.80%)p50.74( 91.43%)d 3.75( 6.76%) 0.0000 0.0208 0.1288 0.0315 0.0010 0.0120 -0.6982 -0.0364 -0.0120 -0.0413 0.6499 -0.0329 0.0126 -0.0003 0.0055 0.0001 0.0005 0.0478 -0.2240 0.0003 -0.0004 -0.0005 0.0022 -0.0405 -0.0955 -0.0565 0.0352 185. (0.00323) RY*( 2) C 7 s( 0.44%)p99.99( 97.90%)d 3.76( 1.66%) 0.0000 0.0121 0.0486 -0.0393 -0.0189 0.0403 0.6929 -0.0460 -0.0914 0.0143 0.6916 -0.0806 -0.0415 -0.0001 -0.0031 -0.0001 0.0005 0.0500 -0.1091 -0.0025 -0.0004 -0.0019 0.0007 0.0310 0.0278 -0.0181 0.0103 186. (0.00098) RY*( 3) C 7 s( 79.88%)p 0.11( 9.08%)d 0.14( 11.03%) 0.0000 0.0062 0.8827 -0.1395 0.0105 0.0210 0.0619 0.1413 -0.2022 -0.0186 -0.1544 -0.0094 -0.0025 0.0001 -0.0379 0.0003 -0.0013 0.1120 -0.0808 0.0004 -0.0051 -0.0084 -0.0017 -0.2792 -0.0693 0.0903 -0.0163 187. (0.00083) RY*( 4) C 7 s( 0.12%)p99.99( 90.27%)d77.50( 9.61%) 0.0000 0.0002 0.0323 -0.0139 -0.0000 0.0009 0.0083 0.0055 -0.0055 -0.0007 -0.0065 -0.0043 0.0008 -0.0072 0.9432 -0.0239 0.1103 -0.0020 -0.0021 0.1189 0.1293 0.2407 0.0838 -0.0166 0.0007 0.0019 0.0024 188. (0.00060) RY*( 5) C 7 s( 5.32%)p 1.46( 7.77%)d16.34( 86.91%) -0.0000 0.0027 0.1194 0.1939 0.0362 -0.0128 0.0425 -0.0637 0.1659 0.0039 -0.1238 0.0331 0.1661 0.0000 0.0116 -0.0031 0.0028 0.5964 -0.3495 0.0033 -0.0036 -0.0091 0.0064 0.6014 -0.1265 0.0672 -0.0941 189. (0.00032) RY*( 6) C 7 s( 0.57%)p33.18( 18.76%)d99.99( 80.67%) 0.0000 0.0001 0.0021 0.0751 -0.0040 0.0010 -0.0015 0.0172 -0.0520 0.0007 0.0086 0.0328 -0.0071 0.0113 -0.1427 0.3888 -0.1083 0.0207 0.0349 -0.3169 0.4132 0.6798 -0.2664 0.0088 -0.0200 0.0054 -0.0160 190. (0.00027) RY*( 7) C 7 s( 34.51%)p 1.04( 35.92%)d 0.86( 29.57%) 0.0000 -0.0018 0.0432 0.5845 -0.0391 0.0040 -0.0122 0.0734 -0.5198 0.0046 0.0655 0.2566 -0.1093 -0.0023 0.0080 -0.0352 0.0096 0.0533 0.4264 0.0849 0.0019 -0.0672 0.0619 0.1352 -0.2512 -0.1157 -0.0266 191. (0.00020) RY*( 8) C 7 s( 0.03%)p99.99( 6.15%)d99.99( 93.82%) -0.0000 -0.0005 -0.0017 0.0127 -0.0103 -0.0004 -0.0049 -0.0247 -0.0615 0.0008 -0.0011 0.0039 -0.0260 0.0113 0.2045 -0.0847 0.0851 0.0279 0.0447 -0.6953 -0.5178 -0.0793 -0.4191 0.0089 -0.0415 -0.0121 0.0036 192. (0.00009) RY*( 9) C 7 s( 8.87%)p 2.51( 22.23%)d 7.77( 68.90%) 193. (0.00008) RY*(10) C 7 s( 5.51%)p 8.43( 46.51%)d 8.70( 47.98%) 194. (0.00006) RY*(11) C 7 s( 10.07%)p 4.56( 45.94%)d 4.37( 43.99%) 195. (0.00002) RY*(12) C 7 s( 8.59%)p 6.99( 60.05%)d 3.65( 31.36%) 196. (0.00001) RY*(13) C 7 s( 16.73%)p 3.62( 60.50%)d 1.36( 22.77%) 197. (0.00002) RY*(14) C 7 s( 6.74%)p 0.47( 3.14%)d13.36( 90.11%) 198. (0.00002) RY*(15) C 7 s( 28.99%)p 0.78( 22.76%)d 1.66( 48.25%) 199. (0.00000) RY*(16) C 7 s( 0.98%)p 9.50( 9.35%)d91.06( 89.66%) 200. (0.00001) RY*(17) C 7 s( 0.46%)p99.99( 81.75%)d38.28( 17.78%) 201. (0.00000) RY*(18) C 7 s( 0.36%)p 3.76( 1.37%)d99.99( 98.27%) 202. (0.00000) RY*(19) C 7 s( 86.59%)p 0.11( 9.56%)d 0.04( 3.85%) 203. (0.00000) RY*(20) C 7 s( 0.04%)p99.99( 77.68%)d99.99( 22.27%) 204. (0.00000) RY*(21) C 7 s( 0.25%)p99.99( 97.57%)d 8.90( 2.18%) 205. (0.00000) RY*(22) C 7 s( 3.24%)p 1.41( 4.57%)d28.42( 92.19%) 206. (0.00533) RY*( 1) C 8 s( 0.09%)p99.99( 89.14%)d99.99( 10.77%) 0.0000 -0.0190 -0.0118 0.0197 -0.0053 0.0158 -0.5564 -0.0224 -0.0363 0.0207 -0.7575 0.0726 -0.0120 -0.0002 0.0043 0.0017 0.0021 0.1244 -0.2708 0.0041 -0.0055 0.0035 0.0007 -0.0488 0.1165 0.0527 -0.0110 207. (0.00191) RY*( 2) C 8 s( 2.48%)p37.23( 92.30%)d 2.11( 5.22%) 0.0000 0.0136 0.1338 0.0812 0.0107 -0.0259 -0.7967 0.0149 0.1651 0.0150 0.5042 -0.0407 -0.0595 0.0000 0.0169 0.0103 -0.0008 -0.1404 0.0972 0.0080 -0.0030 0.0096 -0.0046 0.0977 0.0181 -0.1065 0.0405 208. (0.00068) RY*( 3) C 8 s( 28.20%)p 0.72( 20.39%)d 1.82( 51.40%) -0.0000 0.0028 0.5122 -0.1399 0.0128 -0.0001 0.0116 0.1245 -0.0792 -0.0042 -0.2945 -0.2066 0.1836 -0.0036 0.1365 0.0109 0.0108 -0.5023 0.4724 -0.1287 -0.0593 0.0730 0.0502 0.0570 -0.0210 0.0747 -0.0377 209. (0.00065) RY*( 4) C 8 s( 2.01%)p20.91( 42.03%)d27.83( 55.95%) -0.0000 0.0013 0.1407 0.0164 0.0073 0.0009 0.0088 0.0073 0.0527 -0.0024 -0.0874 0.0275 0.0075 0.0136 -0.6344 -0.0574 -0.0555 -0.1246 0.0699 0.5102 0.2710 -0.3122 -0.2179 0.1960 -0.1313 0.0519 -0.0456 210. (0.00059) RY*( 5) C 8 s( 18.34%)p 1.59( 29.24%)d 2.86( 52.42%) 0.0000 0.0022 0.4246 0.0531 0.0167 -0.0113 0.0867 -0.4199 0.2789 -0.0077 -0.0212 0.1466 -0.0860 -0.0046 -0.0268 -0.0159 -0.0167 0.0853 -0.2882 -0.3225 -0.0429 -0.0082 0.1198 0.3883 -0.3965 0.0519 -0.0547 211. (0.00054) RY*( 6) C 8 s( 3.29%)p10.60( 34.86%)d18.81( 61.85%) 0.0000 0.0007 0.1760 -0.0436 0.0033 -0.0059 0.0443 -0.2080 0.0535 -0.0027 -0.0008 -0.0064 -0.0096 0.0068 0.5347 0.0965 0.0709 0.0357 -0.1022 0.6866 -0.0311 0.2594 -0.2363 0.0552 -0.0891 -0.0128 -0.0081 212. (0.00027) RY*( 7) C 8 s( 14.48%)p 3.02( 43.72%)d 2.89( 41.80%) 0.0000 -0.0019 0.3481 -0.1469 -0.0456 -0.0198 -0.0021 -0.5045 -0.1698 0.0015 0.1093 -0.1552 0.2621 -0.0012 -0.1926 0.1073 -0.0100 0.0951 -0.1310 -0.0228 0.0268 -0.0996 -0.0192 -0.5109 0.2373 -0.2224 0.1159 213. (0.00022) RY*( 8) C 8 s( 9.04%)p 1.30( 11.71%)d 8.77( 79.25%) 0.0000 -0.0295 -0.2063 0.2149 -0.0273 0.0096 0.0755 -0.1614 -0.0031 0.0169 -0.1509 0.2437 0.0418 0.0013 0.0097 -0.0309 -0.0061 -0.3880 0.0193 -0.0065 -0.0119 0.0471 -0.0092 0.1678 0.0147 -0.7211 0.3011 214. (0.00012) RY*( 9) C 8 s( 32.11%)p 1.71( 54.85%)d 0.41( 13.04%) 0.0000 0.0077 0.0428 0.5584 -0.0863 -0.0095 -0.0367 0.0742 -0.2655 0.0029 0.1013 0.2876 0.6085 0.0020 0.0402 -0.0779 0.0033 -0.0803 -0.1302 0.0176 -0.0012 0.0462 0.0039 -0.0837 -0.1540 0.1930 -0.1912 215. (0.00009) RY*(10) C 8 s( 14.71%)p 4.32( 63.49%)d 1.48( 21.80%) 216. (0.00006) RY*(11) C 8 s( 3.77%)p 6.75( 25.44%)d18.78( 70.79%) 217. (0.00004) RY*(12) C 8 s( 22.11%)p 1.51( 33.43%)d 2.01( 44.47%) 218. (0.00005) RY*(13) C 8 s( 12.70%)p 2.80( 35.55%)d 4.07( 51.75%) 219. (0.00003) RY*(14) C 8 s( 20.42%)p 1.17( 23.85%)d 2.73( 55.72%) 220. (0.00000) RY*(15) C 8 s( 78.35%)p 0.07( 5.72%)d 0.20( 15.93%) 221. (0.00000) RY*(16) C 8 s( 0.08%)p 2.90( 0.23%)d99.99( 99.69%) 222. (0.00001) RY*(17) C 8 s( 1.62%)p59.85( 97.02%)d 0.84( 1.36%) 223. (0.00000) RY*(18) C 8 s( 0.01%)p56.68( 0.64%)d99.99( 99.35%) 224. (0.00000) RY*(19) C 8 s( 0.01%)p99.99( 99.66%)d21.37( 0.32%) 225. (0.00001) RY*(20) C 8 s( 3.14%)p18.00( 56.61%)d12.80( 40.25%) 226. (0.00001) RY*(21) C 8 s( 32.73%)p 1.20( 39.27%)d 0.86( 28.00%) 227. (0.00000) RY*(22) C 8 s( 0.43%)p 2.32( 1.00%)d99.99( 98.56%) 228. (0.00054) RY*( 1) H 9 s( 95.86%)p 0.04( 4.14%) -0.0012 0.9790 -0.0035 -0.1868 0.0779 -0.0215 229. (0.00018) RY*( 2) H 9 s( 1.44%)p68.61( 98.56%) -0.0002 0.0188 0.1184 -0.0210 -0.0081 0.9925 230. (0.00015) RY*( 3) H 9 s( 88.68%)p 0.13( 11.32%) 0.0062 0.0079 0.9417 0.1531 0.2798 -0.1069 231. (0.00007) RY*( 4) H 9 s( 6.49%)p14.40( 93.51%) 232. (0.00003) RY*( 5) H 9 s( 7.58%)p12.20( 92.42%) 233. (0.00076) RY*( 1) H 10 s( 98.71%)p 0.01( 1.29%) -0.0033 0.9935 -0.0074 0.0999 -0.0539 -0.0009 234. (0.00022) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 0.0001 0.0011 0.0107 -0.0001 0.0020 0.9999 235. (0.00019) RY*( 3) H 10 s( 88.17%)p 0.13( 11.83%) 0.0058 0.0419 0.9380 -0.1934 0.2843 -0.0107 236. (0.00006) RY*( 4) H 10 s( 0.25%)p99.99( 99.75%) 237. (0.00003) RY*( 5) H 10 s( 12.90%)p 6.75( 87.10%) 238. (0.00239) RY*( 1)Br 11 s( 0.00%)p 1.00( 37.43%)d 1.67( 62.57%) 0.0000 -0.0000 -0.0000 0.0000 0.0007 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0023 0.0001 0.0001 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0019 0.0013 0.0003 -0.0001 0.0000 -0.0000 0.0000 -0.0056 -0.5885 -0.1600 -0.0467 -0.0151 0.0001 -0.0000 -0.0016 0.0003 0.0001 -0.0000 0.7614 0.2140 -0.0010 0.0000 -0.0056 -0.0009 0.0001 0.0000 0.0023 0.0003 -0.0000 -0.0000 -0.0041 -0.0011 -0.0000 239. (0.00148) RY*( 2)Br 11 s( 0.00%)p 1.00( 79.56%)d 0.26( 20.43%) 0.0000 -0.0000 0.0000 0.0002 0.0061 0.0003 -0.0007 -0.0000 0.0000 0.0000 -0.0000 0.0010 -0.0002 -0.0005 0.0016 -0.0002 0.0000 -0.0000 0.0000 0.0121 -0.8906 0.0279 0.0137 -0.0358 0.0004 -0.0000 0.0000 0.0001 -0.0032 0.0003 0.0003 -0.0002 0.0000 -0.0000 0.4438 -0.0855 -0.0010 -0.0000 0.0009 -0.0009 -0.0001 -0.0000 -0.0018 -0.0000 -0.0000 -0.0000 0.0051 -0.0008 0.0002 0.0000 -0.0012 -0.0036 -0.0000 240. (0.00058) RY*( 3)Br 11 s( 27.67%)p 2.07( 57.37%)d 0.54( 14.96%) -0.0000 0.0000 -0.0000 -0.0093 0.1526 0.5033 -0.0055 0.0009 0.0001 -0.0000 0.0000 -0.0488 -0.7041 -0.2717 -0.0130 0.0378 0.0003 0.0000 0.0000 0.0002 0.0086 -0.0005 0.0052 -0.0013 -0.0000 -0.0000 -0.0000 0.0002 0.0029 0.0009 0.0001 -0.0001 -0.0000 0.0000 0.0126 0.0115 0.0000 0.0000 -0.0021 0.0001 -0.0001 -0.0000 0.0015 0.0011 0.0000 0.0000 0.1577 -0.1189 0.0040 -0.0000 -0.3170 -0.0981 -0.0112 241. (0.00019) RY*( 4)Br 11 s( 49.05%)p 0.48( 23.66%)d 0.56( 27.29%) 0.0000 -0.0000 0.0000 0.0137 0.6247 0.3162 -0.0001 -0.0031 -0.0003 0.0000 -0.0000 0.0735 0.4515 -0.1527 -0.0431 0.0414 0.0005 -0.0000 -0.0000 -0.0011 0.0063 -0.0191 0.0022 0.0001 -0.0000 0.0000 0.0000 -0.0002 -0.0020 -0.0003 -0.0001 -0.0001 -0.0000 -0.0000 0.0078 0.0034 -0.0013 -0.0000 -0.0003 -0.0019 -0.0004 0.0000 0.0012 0.0002 -0.0002 -0.0000 -0.4182 -0.0488 0.0264 0.0000 -0.1867 -0.2425 -0.0350 242. (0.00012) RY*( 5)Br 11 s( 0.06%)p99.99( 84.06%)d99.99( 15.88%) 0.0000 -0.0000 0.0000 0.0003 0.0153 0.0178 0.0035 0.0001 -0.0000 0.0000 -0.0000 0.0013 -0.0007 -0.0045 -0.0089 0.0019 -0.0001 -0.0000 0.0000 0.0074 -0.1546 0.8729 -0.2332 -0.0159 0.0005 -0.0000 0.0000 0.0000 -0.0011 0.0026 -0.0005 -0.0002 -0.0000 -0.0000 -0.3804 -0.1102 0.0376 -0.0000 -0.0017 -0.0009 -0.0001 -0.0000 0.0060 0.0044 0.0005 -0.0000 -0.0186 -0.0066 -0.0005 0.0000 0.0036 0.0078 0.0019 243. (0.00008) RY*( 6)Br 11 s( 0.01%)p 1.00( 0.08%)d99.99( 99.91%) 244. (0.00005) RY*( 7)Br 11 s( 16.49%)p 1.04( 17.14%)d 4.02( 66.37%) 245. (0.00002) RY*( 8)Br 11 s( 3.55%)p 5.03( 17.86%)d22.12( 78.59%) 246. (0.00001) RY*( 9)Br 11 s( 8.12%)p10.43( 84.69%)d 0.88( 7.19%) 247. (0.00000) RY*(10)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.00%) 248. (0.00000) RY*(11)Br 11 s( 99.47%)p 0.01( 0.52%)d 0.00( 0.01%) 249. (0.00000) RY*(12)Br 11 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 250. (0.00000) RY*(13)Br 11 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 251. (0.00000) RY*(14)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 252. (0.00000) RY*(15)Br 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 253. (0.00001) RY*(16)Br 11 s( 0.00%)p 1.00( 60.77%)d 0.65( 39.23%) 254. (0.00001) RY*(17)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 255. (0.00000) RY*(18)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 256. (0.00000) RY*(19)Br 11 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 257. (0.00000) RY*(20)Br 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 258. (0.00001) RY*(21)Br 11 s( 0.01%)p99.99( 34.10%)d99.99( 65.89%) 259. (0.00001) RY*(22)Br 11 s( 0.00%)p 1.00( 1.94%)d50.52( 98.05%) 260. (0.00000) RY*(23)Br 11 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 261. (0.00000) RY*(24)Br 11 s( 18.52%)p 4.22( 78.16%)d 0.18( 3.32%) 262. (0.00000) RY*(25)Br 11 s( 0.00%)p 1.00( 1.79%)d54.93( 98.21%) 263. (0.00000) RY*(26)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 264. (0.00001) RY*(27)Br 11 s( 80.42%)p 0.13( 10.29%)d 0.12( 9.28%) 265. (0.00000) RY*(28)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 266. (0.00000) RY*(29)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 267. (0.00000) RY*(30)Br 11 s( 88.95%)p 0.09( 8.44%)d 0.03( 2.60%) 268. (0.00000) RY*(31)Br 11 s( 1.10%)p 0.74( 0.81%)d89.28( 98.09%) 269. (0.00000) RY*(32)Br 11 s( 0.76%)p 6.52( 4.93%)d99.99( 94.31%) 270. (0.00000) RY*(33)Br 11 s( 0.41%)p99.99( 95.30%)d10.49( 4.29%) 271. (0.00000) RY*(34)Br 11 s( 4.97%)p 0.24( 1.20%)d18.89( 93.84%) 272. (0.00000) RY*(35)Br 11 s( 0.17%)p 2.12( 0.36%)d99.99( 99.46%) 273. (0.00074) RY*( 1) H 12 s( 98.77%)p 0.01( 1.23%) -0.0033 0.9938 -0.0076 0.0954 0.0562 0.0005 274. (0.00022) RY*( 2) H 12 s( 0.24%)p99.99( 99.76%) 0.0003 0.0026 0.0485 -0.0122 -0.0089 -0.9987 275. (0.00020) RY*( 3) H 12 s( 87.40%)p 0.14( 12.60%) 0.0060 0.0414 0.9339 -0.1785 -0.3027 0.0503 276. (0.00006) RY*( 4) H 12 s( 0.27%)p99.99( 99.73%) 277. (0.00003) RY*( 5) H 12 s( 13.37%)p 6.48( 86.63%) 278. (0.00072) RY*( 1) H 13 s( 96.80%)p 0.03( 3.20%) -0.0009 0.9839 0.0004 -0.1485 -0.0998 0.0003 279. (0.00019) RY*( 2) H 13 s( 87.75%)p 0.14( 12.25%) 0.0070 -0.0037 0.9367 0.1791 -0.2998 -0.0227 280. (0.00016) RY*( 3) H 13 s( 0.03%)p99.99( 99.97%) 0.0003 0.0011 0.0173 0.0173 -0.0113 0.9996 281. (0.00006) RY*( 4) H 13 s( 7.14%)p13.01( 92.86%) 282. (0.00003) RY*( 5) H 13 s( 8.33%)p11.00( 91.67%) 283. (0.00258) RY*( 1) O 14 s( 0.17%)p99.99( 96.22%)d21.26( 3.61%) -0.0000 0.0013 0.0077 0.0404 -0.0007 -0.0131 0.7718 0.0473 -0.0278 0.0039 0.5861 -0.0492 -0.0254 -0.0020 0.1291 -0.0085 0.0044 -0.0563 -0.0794 0.0307 0.0042 0.0011 -0.0124 0.1018 0.1195 -0.0274 -0.0104 284. (0.00192) RY*( 2) O 14 s( 0.25%)p99.99( 90.62%)d37.11( 9.13%) -0.0000 0.0002 0.0468 0.0164 -0.0004 -0.0028 0.1209 0.0288 -0.0093 0.0011 0.0499 -0.0146 0.0099 0.0073 -0.9417 0.0230 -0.0242 0.0049 -0.0191 -0.2768 -0.0072 0.0573 0.0992 0.0179 0.0182 -0.0216 -0.0043 285. (0.00042) RY*( 3) O 14 s( 9.05%)p 8.83( 79.86%)d 1.23( 11.09%) -0.0000 0.0056 0.2544 -0.1591 0.0209 -0.0180 -0.4589 -0.0202 -0.0725 0.0094 0.6807 0.3420 0.0344 0.0001 -0.0159 -0.0144 0.0029 0.1873 -0.0078 -0.0228 0.0020 0.0218 -0.0004 -0.0698 0.0204 0.2613 -0.0336 286. (0.00038) RY*( 4) O 14 s( 52.34%)p 0.18( 9.57%)d 0.73( 38.09%) 0.0000 -0.0086 0.7225 0.0365 -0.0038 0.0159 0.0596 0.0993 -0.0451 0.0166 -0.1485 0.1690 0.1611 -0.0007 0.0359 0.0431 -0.0060 -0.4726 0.1097 0.0137 -0.0071 0.0215 -0.0040 0.3511 -0.1458 0.0152 -0.0013 287. (0.00021) RY*( 5) O 14 s( 8.98%)p 5.18( 46.56%)d 4.95( 44.46%) 0.0000 0.0150 0.2923 -0.0645 0.0019 0.0045 0.2969 0.2933 -0.0974 -0.0219 -0.2998 0.4016 0.1201 0.0080 0.0600 -0.1097 0.0101 0.4255 -0.1482 -0.1169 0.0484 -0.1338 -0.0104 -0.4519 0.0540 0.0000 0.0223 288. (0.00014) RY*( 6) O 14 s( 16.89%)p 1.55( 26.26%)d 3.37( 56.85%) -0.0000 -0.0024 0.2315 0.3396 0.0012 -0.0522 -0.0846 -0.1467 -0.1118 0.0099 0.0510 -0.3522 0.2819 0.0102 0.0767 -0.0804 0.0071 0.5590 -0.0205 -0.2042 0.0614 -0.1515 -0.0043 0.3662 -0.0403 -0.2232 0.0402 289. (0.00010) RY*( 7) O 14 s( 2.09%)p 5.01( 10.48%)d41.79( 87.42%) -0.0000 0.0029 0.1234 0.0755 0.0007 -0.0111 0.0611 -0.1760 -0.0311 -0.0026 -0.0501 0.0451 0.0900 -0.0282 -0.2083 -0.1100 0.0102 0.2369 -0.0371 0.8046 -0.1703 0.3645 -0.0328 0.0004 -0.0027 -0.0753 0.0269 290. (0.00004) RY*( 8) O 14 s( 15.56%)p 3.51( 54.61%)d 1.92( 29.82%) 291. (0.00003) RY*( 9) O 14 s( 2.31%)p34.66( 79.96%)d 7.69( 17.73%) 292. (0.00003) RY*(10) O 14 s( 2.74%)p 9.27( 25.42%)d26.18( 71.83%) 293. (0.00000) RY*(11) O 14 s( 1.75%)p54.81( 96.05%)d 1.26( 2.20%) 294. (0.00000) RY*(12) O 14 s( 0.02%)p99.99( 99.66%)d14.58( 0.32%) 295. (0.00001) RY*(13) O 14 s( 78.69%)p 0.12( 9.40%)d 0.15( 11.92%) 296. (0.00000) RY*(14) O 14 s( 0.04%)p38.53( 1.38%)d99.99( 98.58%) 297. (0.00001) RY*(15) O 14 s( 7.61%)p10.30( 78.45%)d 1.83( 13.93%) 298. (0.00000) RY*(16) O 14 s( 0.03%)p74.90( 2.31%)d99.99( 97.66%) 299. (0.00000) RY*(17) O 14 s( 0.01%)p 1.00( 14.50%)d 5.90( 85.49%) 300. (0.00000) RY*(18) O 14 s( 0.03%)p74.49( 2.56%)d99.99( 97.40%) 301. (0.00001) RY*(19) O 14 s( 1.23%)p57.95( 71.48%)d22.13( 27.29%) 302. (0.00000) RY*(20) O 14 s( 0.34%)p13.78( 4.69%)d99.99( 94.97%) 303. (0.00000) RY*(21) O 14 s( 99.87%)p 0.00( 0.12%)d 0.00( 0.01%) 304. (0.00000) RY*(22) O 14 s( 0.07%)p12.32( 0.86%)d99.99( 99.07%) 305. (0.00079) RY*( 1) H 15 s( 81.53%)p 0.23( 18.47%) -0.0062 0.9018 -0.0444 -0.1914 0.3846 0.0116 306. (0.00063) RY*( 2) H 15 s( 0.99%)p99.79( 99.01%) -0.0000 0.0181 0.0980 -0.0114 -0.0066 -0.9949 307. (0.00034) RY*( 3) H 15 s( 70.81%)p 0.41( 29.19%) 0.0072 0.2675 0.7978 0.4221 -0.3274 0.0808 308. (0.00028) RY*( 4) H 15 s( 34.38%)p 1.91( 65.62%) 0.0040 -0.3366 0.4801 -0.0765 0.8056 0.0367 309. (0.00001) RY*( 5) H 15 s( 12.33%)p 7.11( 87.67%) 310. (0.00104) RY*( 1) H 16 s( 98.58%)p 0.01( 1.42%) -0.0026 0.9929 0.0003 -0.1145 -0.0249 0.0206 311. (0.00014) RY*( 2) H 16 s( 50.73%)p 0.97( 49.27%) 0.0011 -0.0263 0.7118 -0.2247 -0.4282 -0.5087 312. (0.00010) RY*( 3) H 16 s( 0.16%)p99.99( 99.84%) 0.0030 0.0175 0.0352 -0.1272 0.8073 -0.5749 313. (0.00007) RY*( 4) H 16 s( 36.11%)p 1.77( 63.89%) 314. (0.00003) RY*( 5) H 16 s( 14.45%)p 5.92( 85.55%) 315. (0.00052) RY*( 1) H 17 s( 96.70%)p 0.03( 3.30%) -0.0022 0.9834 -0.0042 0.1640 -0.0717 -0.0310 316. (0.00015) RY*( 2) H 17 s( 1.33%)p74.23( 98.67%) -0.0045 0.1151 0.0055 -0.6359 -0.1956 0.7376 317. (0.00012) RY*( 3) H 17 s( 10.85%)p 8.21( 89.15%) -0.0019 0.0230 0.3286 -0.4869 -0.5676 -0.5764 318. (0.00009) RY*( 4) H 17 s( 84.64%)p 0.18( 15.36%) 319. (0.00004) RY*( 5) H 17 s( 6.50%)p14.39( 93.50%) 320. (0.00063) RY*( 1) H 18 s( 93.53%)p 0.07( 6.47%) -0.0038 0.9671 0.0000 -0.1248 -0.1834 -0.1246 321. (0.00014) RY*( 2) H 18 s( 40.84%)p 1.45( 59.16%) 0.0029 -0.0559 0.6366 -0.5105 -0.2862 0.4991 322. (0.00010) RY*( 3) H 18 s( 0.89%)p99.99( 99.11%) -0.0018 0.0627 0.0704 -0.5434 0.8165 -0.1705 323. (0.00007) RY*( 4) H 18 s( 53.12%)p 0.88( 46.88%) 324. (0.00003) RY*( 5) H 18 s( 11.65%)p 7.58( 88.35%) 325. (0.02060) BD*( 1) C 1 - C 2 ( 51.34%) 0.7165* C 1 s( 28.34%)p 2.52( 71.49%)d 0.01( 0.17%) 0.0002 0.5321 0.0159 -0.0020 0.0001 -0.5193 0.0042 0.0079 0.0002 -0.6666 0.0182 0.0103 0.0008 -0.0180 0.0018 -0.0012 -0.0007 0.0345 -0.0000 -0.0012 0.0010 0.0007 -0.0002 -0.0110 0.0006 -0.0205 -0.0002 ( 48.66%) -0.6975* C 2 s( 35.92%)p 1.78( 64.04%)d 0.00( 0.04%) -0.0000 0.5992 0.0119 -0.0008 -0.0002 0.4891 0.0003 -0.0032 -0.0037 0.6332 0.0074 -0.0093 -0.0027 -0.0096 0.0004 -0.0004 0.0001 0.0145 -0.0055 0.0000 0.0002 0.0004 0.0003 0.0001 0.0052 -0.0101 -0.0063 326. (0.00537) BD*( 1) C 1 - H 16 ( 38.00%) 0.6164* C 1 s( 23.65%)p 3.22( 76.24%)d 0.00( 0.11%) 0.0001 -0.4862 0.0066 0.0006 0.0003 -0.7201 0.0002 -0.0033 0.0012 0.1617 0.0254 -0.0041 0.0011 0.4658 0.0009 0.0018 0.0010 0.0142 0.0009 0.0227 0.0034 -0.0148 0.0029 -0.0094 -0.0051 0.0063 -0.0035 ( 62.00%) -0.7874* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0003 0.0138 -0.0001 -0.0085 327. (0.00549) BD*( 1) C 1 - H 17 ( 37.65%) 0.6136* C 1 s( 25.16%)p 2.97( 74.75%)d 0.00( 0.09%) 0.0002 -0.5016 -0.0012 -0.0014 -0.0001 0.3839 0.0183 -0.0045 0.0012 -0.7072 0.0029 -0.0040 0.0006 0.3156 0.0017 0.0026 0.0011 0.0216 0.0032 -0.0125 -0.0002 0.0129 0.0035 0.0023 0.0045 0.0097 0.0006 ( 62.35%) -0.7896* H 17 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0006 -0.0002 -0.0050 0.0142 -0.0065 328. (0.00631) BD*( 1) C 1 - H 18 ( 37.12%) 0.6093* C 1 s( 22.84%)p 3.37( 77.04%)d 0.01( 0.12%) 0.0001 -0.4778 0.0085 -0.0009 -0.0001 -0.2482 0.0076 -0.0017 0.0010 -0.1643 0.0175 -0.0028 0.0011 -0.8254 -0.0078 -0.0039 -0.0017 -0.0038 0.0021 -0.0097 -0.0028 0.0022 -0.0054 0.0001 -0.0010 -0.0319 -0.0021 ( 62.88%) -0.7930* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0002 0.0055 0.0044 0.0142 329. (0.03250) BD*( 1) C 2 - C 3 ( 50.47%) 0.7104* C 2 s( 39.11%)p 1.56( 60.84%)d 0.00( 0.05%) -0.0001 -0.6254 -0.0022 -0.0017 -0.0009 0.7796 0.0197 -0.0116 0.0007 -0.0102 0.0013 0.0017 -0.0019 0.0071 0.0004 0.0000 -0.0001 -0.0039 -0.0036 0.0007 0.0011 -0.0005 -0.0006 -0.0195 0.0055 0.0044 -0.0063 ( 49.53%) -0.7037* C 3 s( 32.23%)p 2.10( 67.68%)d 0.00( 0.09%) -0.0001 -0.5677 0.0056 -0.0010 -0.0007 -0.8225 -0.0046 0.0049 0.0016 0.0123 -0.0024 0.0021 0.0009 -0.0001 -0.0006 0.0002 -0.0002 0.0008 0.0000 -0.0008 0.0001 -0.0001 0.0001 -0.0166 -0.0151 0.0195 0.0031 330. (0.02275) BD*( 1) C 2 - O 14 ( 68.19%) 0.8258* C 2 s( 24.89%)p 3.01( 74.96%)d 0.01( 0.15%) -0.0000 0.4981 -0.0276 -0.0007 -0.0012 0.3892 -0.0227 -0.0048 0.0043 -0.7714 0.0457 0.0072 0.0049 0.0182 -0.0011 -0.0003 -0.0002 -0.0226 0.0065 0.0016 0.0012 -0.0017 0.0000 -0.0199 0.0095 -0.0211 -0.0013 ( 31.81%) -0.5640* O 14 s( 38.64%)p 1.58( 61.04%)d 0.01( 0.31%) 0.0000 0.6216 0.0005 -0.0075 -0.0001 -0.3265 -0.0009 -0.0022 -0.0018 0.7094 -0.0092 -0.0043 -0.0002 -0.0207 0.0005 0.0002 0.0001 -0.0259 -0.0016 0.0008 0.0000 -0.0027 -0.0001 -0.0389 -0.0023 -0.0305 -0.0011 331. (0.02393) BD*( 1) C 3 - C 4 ( 47.77%) 0.6912* C 3 s( 33.67%)p 1.97( 66.26%)d 0.00( 0.06%) 0.0001 -0.5803 -0.0028 0.0006 0.0005 0.4111 0.0095 -0.0041 -0.0010 0.7025 -0.0064 -0.0044 -0.0009 -0.0007 -0.0003 -0.0001 0.0001 -0.0027 -0.0130 0.0001 0.0000 0.0002 -0.0000 0.0065 0.0076 0.0191 0.0024 ( 52.23%) -0.7227* C 4 s( 33.85%)p 1.95( 66.04%)d 0.00( 0.11%) -0.0001 -0.5818 0.0044 0.0011 -0.0017 -0.4416 0.0207 0.0070 0.0023 -0.6817 -0.0095 0.0122 -0.0017 -0.0010 -0.0004 -0.0001 -0.0000 -0.0120 -0.0106 0.0001 -0.0001 -0.0001 0.0000 0.0125 0.0050 0.0252 -0.0025 332. (0.02278) BD*( 1) C 3 - C 8 ( 47.98%) 0.6926* C 3 s( 33.98%)p 1.94( 65.96%)d 0.00( 0.06%) 0.0001 -0.5829 -0.0000 0.0001 0.0003 0.3918 0.0094 -0.0031 -0.0006 -0.7113 0.0083 0.0052 0.0009 0.0012 -0.0001 0.0002 -0.0000 0.0036 0.0126 0.0003 -0.0000 -0.0004 -0.0000 0.0059 0.0085 0.0185 0.0027 ( 52.02%) -0.7213* C 8 s( 34.28%)p 1.91( 65.61%)d 0.00( 0.11%) -0.0001 -0.5855 0.0034 0.0003 -0.0018 -0.4300 0.0208 0.0061 0.0023 0.6859 0.0075 -0.0124 0.0012 0.0059 -0.0003 0.0000 -0.0001 0.0120 0.0105 0.0001 0.0000 -0.0000 -0.0001 0.0131 0.0049 0.0246 -0.0022 333. (0.01521) BD*( 1) C 4 - C 5 ( 50.07%) 0.7076* C 4 s( 36.70%)p 1.72( 63.21%)d 0.00( 0.09%) 0.0001 0.6055 -0.0202 -0.0004 -0.0006 -0.7938 0.0128 0.0124 -0.0019 -0.0032 0.0402 -0.0023 0.0016 0.0025 -0.0000 -0.0000 0.0001 -0.0082 0.0005 -0.0002 -0.0001 0.0000 -0.0000 0.0137 0.0120 -0.0223 0.0018 ( 49.93%) -0.7066* C 5 s( 35.76%)p 1.79( 64.10%)d 0.00( 0.14%) -0.0002 0.5978 -0.0134 -0.0044 0.0006 0.7988 -0.0117 -0.0117 0.0028 -0.0269 0.0435 -0.0042 0.0011 -0.0032 0.0003 0.0000 -0.0000 0.0077 -0.0021 -0.0002 -0.0000 0.0000 -0.0000 0.0244 0.0071 -0.0265 0.0044 334. (0.19638) BD*( 2) C 4 - C 5 ( 52.81%) 0.7267* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 0.0002 -0.0000 0.0000 0.0035 0.0000 -0.0001 -0.0000 -0.0040 0.0001 -0.0001 -0.0001 0.9995 0.0092 0.0197 0.0041 0.0001 0.0000 -0.0166 -0.0072 0.0140 -0.0017 -0.0001 -0.0000 0.0001 0.0000 ( 47.19%) -0.6869* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0000 -0.0001 -0.0000 0.0038 0.0000 0.0001 0.0000 -0.0048 -0.0001 -0.0001 0.0000 0.9995 0.0109 0.0152 0.0035 -0.0001 0.0000 0.0164 0.0037 0.0183 -0.0023 0.0002 0.0000 0.0001 -0.0000 335. (0.01173) BD*( 1) C 4 - H 13 ( 37.86%) 0.6153* C 4 s( 29.31%)p 2.41( 70.64%)d 0.00( 0.05%) -0.0003 0.5411 0.0190 0.0014 -0.0008 0.4153 0.0103 -0.0015 -0.0023 -0.7306 -0.0061 -0.0043 0.0021 -0.0046 -0.0001 -0.0002 -0.0001 -0.0135 -0.0089 -0.0001 0.0000 0.0002 0.0001 -0.0036 -0.0064 -0.0115 -0.0025 ( 62.14%) -0.7883* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0006 -0.0100 0.0192 0.0001 336. (0.02857) BD*( 1) C 5 - C 6 ( 50.31%) 0.7093* C 5 s( 34.61%)p 1.89( 65.24%)d 0.00( 0.14%) 0.0000 0.5881 -0.0174 0.0023 -0.0005 -0.4171 0.0411 0.0026 0.0026 0.6903 0.0075 -0.0097 -0.0013 0.0049 -0.0001 -0.0000 0.0000 -0.0157 -0.0086 -0.0002 -0.0000 0.0004 0.0000 -0.0196 -0.0006 -0.0269 0.0035 ( 49.69%) -0.7049* C 6 s( 38.32%)p 1.61( 61.59%)d 0.00( 0.08%) 0.0000 0.6189 -0.0127 0.0012 0.0002 0.3331 0.0154 -0.0062 0.0043 -0.7100 0.0232 0.0052 0.0008 -0.0047 0.0000 0.0001 -0.0000 -0.0121 -0.0121 -0.0002 -0.0000 0.0003 0.0001 0.0002 -0.0098 -0.0212 -0.0030 337. (0.01415) BD*( 1) C 5 - H 12 ( 37.46%) 0.6121* C 5 s( 29.51%)p 2.39( 70.45%)d 0.00( 0.05%) -0.0004 0.5427 0.0227 0.0022 -0.0002 -0.4297 -0.0154 -0.0008 0.0018 -0.7207 -0.0115 -0.0031 0.0017 -0.0018 0.0000 -0.0000 -0.0000 0.0126 0.0089 0.0000 0.0001 0.0001 -0.0000 -0.0102 -0.0026 -0.0104 -0.0017 ( 62.54%) -0.7908* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0011 0.0092 0.0178 0.0001 338. (0.02835) BD*( 1) C 6 - C 7 ( 49.79%) 0.7056* C 6 s( 38.37%)p 1.60( 61.54%)d 0.00( 0.08%) -0.0000 -0.6193 0.0131 -0.0016 -0.0002 -0.3472 -0.0145 0.0065 -0.0043 -0.7029 0.0237 0.0050 0.0008 -0.0033 0.0002 -0.0000 0.0000 -0.0121 -0.0126 0.0001 -0.0001 -0.0001 -0.0000 -0.0008 0.0094 0.0210 0.0031 ( 50.21%) -0.7086* C 7 s( 34.73%)p 1.87( 65.12%)d 0.00( 0.14%) -0.0000 -0.5891 0.0165 -0.0022 0.0003 0.4307 -0.0407 -0.0027 -0.0025 0.6811 0.0088 -0.0097 -0.0006 0.0003 0.0003 -0.0001 0.0000 -0.0166 -0.0084 0.0001 -0.0001 -0.0003 0.0001 0.0187 0.0004 0.0271 -0.0037 339. (0.02837) BD*( 1) C 6 -Br 11 ( 47.89%) 0.6921* C 6 s( 23.11%)p 3.31( 76.47%)d 0.02( 0.43%) -0.0001 0.4799 0.0282 -0.0042 -0.0005 -0.8742 -0.0190 0.0034 0.0081 0.0086 0.0003 -0.0001 -0.0002 0.0028 0.0001 -0.0000 -0.0000 -0.0009 -0.0001 -0.0004 0.0000 0.0001 -0.0001 0.0480 0.0024 -0.0431 0.0094 ( 52.11%) -0.7218*Br 11 s( 13.50%)p 6.40( 86.32%)d 0.01( 0.18%) 0.0000 0.0000 0.0002 0.3636 -0.0524 0.0025 -0.0001 -0.0000 -0.0000 0.0000 0.0002 0.9270 -0.0622 0.0026 0.0020 0.0006 -0.0000 0.0000 -0.0000 -0.0088 0.0005 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0032 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0007 0.0002 -0.0000 0.0000 -0.0002 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0358 -0.0112 0.0009 0.0000 -0.0192 0.0077 -0.0001 340. (0.01531) BD*( 1) C 7 - C 8 ( 50.04%) 0.7074* C 7 s( 35.66%)p 1.80( 64.19%)d 0.00( 0.14%) -0.0002 0.5970 -0.0155 -0.0037 0.0004 0.7997 -0.0137 -0.0112 0.0033 0.0111 -0.0438 0.0041 -0.0013 -0.0049 -0.0000 0.0001 -0.0000 -0.0088 0.0019 -0.0005 0.0000 0.0002 -0.0001 0.0237 0.0074 -0.0268 0.0047 ( 49.96%) -0.7068* C 8 s( 36.58%)p 1.73( 63.33%)d 0.00( 0.09%) 0.0001 0.6046 -0.0168 -0.0011 -0.0007 -0.7944 0.0122 0.0123 -0.0024 0.0184 -0.0388 0.0030 -0.0015 0.0067 -0.0002 -0.0002 0.0001 0.0075 -0.0013 -0.0005 -0.0001 -0.0000 0.0000 0.0138 0.0122 -0.0226 0.0017 341. (0.21786) BD*( 2) C 7 - C 8 ( 47.49%) 0.6891* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0001 0.0000 -0.0002 -0.0000 -0.0062 0.0000 -0.0001 -0.0000 0.0045 -0.0000 -0.0000 -0.0001 -0.9995 -0.0096 -0.0155 -0.0025 0.0003 -0.0000 -0.0153 -0.0042 0.0178 -0.0018 0.0001 -0.0001 0.0004 0.0000 ( 52.51%) -0.7246* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0013 0.0000 -0.0000 -0.0000 -0.0073 0.0002 -0.0004 0.0002 0.0051 0.0001 0.0000 0.0001 -0.9995 -0.0090 -0.0211 -0.0031 0.0004 -0.0003 0.0154 0.0078 0.0116 -0.0013 0.0000 0.0001 -0.0006 0.0002 342. (0.01400) BD*( 1) C 7 - H 10 ( 37.48%) 0.6122* C 7 s( 29.48%)p 2.39( 70.47%)d 0.00( 0.05%) 0.0004 -0.5425 -0.0235 -0.0018 0.0002 0.4142 0.0143 0.0006 -0.0017 -0.7299 -0.0126 -0.0029 0.0020 -0.0059 -0.0001 -0.0000 0.0000 0.0119 0.0088 0.0001 0.0001 -0.0001 -0.0001 0.0108 0.0030 0.0105 0.0015 ( 62.52%) -0.7907* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0011 -0.0088 0.0181 0.0001 343. (0.01249) BD*( 1) C 8 - H 9 ( 38.71%) 0.6222* C 8 s( 28.99%)p 2.45( 70.96%)d 0.00( 0.05%) 0.0004 -0.5382 -0.0158 -0.0011 0.0009 -0.4264 -0.0131 0.0023 0.0005 -0.7264 -0.0035 -0.0029 0.0027 -0.0013 0.0001 -0.0008 0.0001 -0.0147 -0.0085 0.0000 -0.0001 -0.0003 0.0001 0.0033 0.0072 0.0112 0.0027 ( 61.29%) -0.7829* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 -0.0006 0.0090 0.0194 0.0003 344. (0.00998) BD*( 1) O 14 - H 15 ( 23.97%) 0.4896* O 14 s( 21.65%)p 3.60( 77.98%)d 0.02( 0.38%) 0.0002 -0.4652 -0.0011 -0.0027 0.0004 -0.8827 0.0070 0.0018 0.0023 -0.0010 -0.0222 0.0054 0.0005 0.0041 -0.0002 0.0001 -0.0001 -0.0382 0.0017 0.0022 -0.0001 0.0004 -0.0001 -0.0373 -0.0036 0.0298 -0.0008 ( 76.03%) -0.8720* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0043 0.0010 0.0217 0.0047 -0.0002 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.3 233.0 91.3 231.5 1.8 90.7 52.5 1.1 2. BD ( 1) C 1 - H 16 122.1 347.5 122.2 345.7 1.5 -- -- -- 3. BD ( 1) C 1 - H 17 111.2 117.9 111.6 119.4 1.4 -- -- -- 4. BD ( 1) C 1 - H 18 19.6 33.3 18.7 31.6 1.1 -- -- -- 6. BD ( 1) C 2 - O 14 88.6 295.4 88.8 297.2 1.8 -- -- -- 9. BD ( 1) C 4 - C 5 89.8 179.4 89.8 177.3 2.1 90.2 1.0 1.6 10. BD ( 2) C 4 - C 5 89.8 179.4 0.3 310.2 90.0 0.4 308.8 90.0 12. BD ( 1) C 5 - C 6 89.6 118.8 -- -- -- 90.3 297.0 1.9 14. BD ( 1) C 6 - C 7 89.9 60.0 89.8 61.9 1.9 -- -- -- 16. BD ( 1) C 7 - C 8 90.4 359.4 90.4 357.8 1.6 89.5 181.4 2.0 17. BD ( 2) C 7 - C 8 90.4 359.4 0.4 325.2 90.1 179.5 143.3 90.0 19. BD ( 1) C 8 - H 9 89.8 60.9 89.9 59.1 1.8 -- -- -- 20. BD ( 1) O 14 - H 15 90.6 2.5 90.3 1.1 1.4 -- -- -- 44. LP*( 1) C 2 -- -- 1.4 108.7 -- -- -- -- 45. LP ( 1) C 3 -- -- 179.9 334.5 -- -- -- -- 46. LP*( 1) C 6 -- -- 179.6 116.0 -- -- -- -- 48. LP ( 2)Br 11 -- -- 90.4 269.5 -- -- -- -- 49. LP ( 3)Br 11 -- -- 0.4 294.2 -- -- -- -- 50. LP ( 1) O 14 -- -- 88.3 244.7 -- -- -- -- 51. LP ( 2) O 14 -- -- 178.2 260.1 -- -- -- -- 334. BD*( 2) C 4 - C 5 89.8 179.4 0.3 310.2 90.0 0.4 308.8 90.0 341. BD*( 2) C 7 - C 8 90.4 359.4 0.4 325.2 90.1 179.5 143.3 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) C 3 1.68 2.14 0.054 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) C 3 0.71 2.00 0.034 1. BD ( 1) C 1 - C 2 /283. RY*( 1) O 14 0.73 1.78 0.032 1. BD ( 1) C 1 - C 2 /329. BD*( 1) C 2 - C 3 1.97 1.20 0.044 1. BD ( 1) C 1 - C 2 /331. BD*( 1) C 3 - C 4 2.78 1.22 0.052 2. BD ( 1) C 1 - H 16 / 44. LP*( 1) C 2 3.25 0.37 0.038 2. BD ( 1) C 1 - H 16 /329. BD*( 1) C 2 - C 3 3.72 1.03 0.055 2. BD ( 1) C 1 - H 16 /330. BD*( 1) C 2 - O 14 0.92 0.90 0.026 3. BD ( 1) C 1 - H 17 / 44. LP*( 1) C 2 1.18 0.37 0.023 3. BD ( 1) C 1 - H 17 / 74. RY*( 1) C 2 0.56 1.65 0.027 3. BD ( 1) C 1 - H 17 / 78. RY*( 5) C 2 0.86 2.18 0.039 3. BD ( 1) C 1 - H 17 /330. BD*( 1) C 2 - O 14 5.43 0.90 0.062 4. BD ( 1) C 1 - H 18 / 44. LP*( 1) C 2 11.32 0.36 0.069 4. BD ( 1) C 1 - H 18 /329. BD*( 1) C 2 - C 3 1.00 1.02 0.029 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 1 1.36 1.65 0.042 5. BD ( 1) C 2 - C 3 / 75. RY*( 2) C 2 0.68 2.94 0.040 5. BD ( 1) C 2 - C 3 /118. RY*( 1) C 4 1.37 2.01 0.047 5. BD ( 1) C 2 - C 3 /206. RY*( 1) C 8 1.17 2.04 0.044 5. BD ( 1) C 2 - C 3 /283. RY*( 1) O 14 0.85 1.82 0.035 5. BD ( 1) C 2 - C 3 /325. BD*( 1) C 1 - C 2 1.44 1.12 0.036 5. BD ( 1) C 2 - C 3 /326. BD*( 1) C 1 - H 16 0.50 1.12 0.021 5. BD ( 1) C 2 - C 3 /331. BD*( 1) C 3 - C 4 2.99 1.26 0.055 5. BD ( 1) C 2 - C 3 /332. BD*( 1) C 3 - C 8 2.99 1.26 0.055 5. BD ( 1) C 2 - C 3 /333. BD*( 1) C 4 - C 5 1.35 1.33 0.038 5. BD ( 1) C 2 - C 3 /340. BD*( 1) C 7 - C 8 1.41 1.33 0.039 5. BD ( 1) C 2 - C 3 /344. BD*( 1) O 14 - H 15 2.46 1.09 0.047 6. BD ( 1) C 2 - O 14 / 74. RY*( 1) C 2 0.91 2.16 0.040 6. BD ( 1) C 2 - O 14 / 96. RY*( 1) C 3 0.85 2.48 0.041 6. BD ( 1) C 2 - O 14 /307. RY*( 3) H 15 0.64 2.68 0.037 6. BD ( 1) C 2 - O 14 /327. BD*( 1) C 1 - H 17 0.54 1.43 0.025 6. BD ( 1) C 2 - O 14 /329. BD*( 1) C 2 - C 3 0.60 1.54 0.027 6. BD ( 1) C 2 - O 14 /332. BD*( 1) C 3 - C 8 2.03 1.56 0.050 7. BD ( 1) C 3 - C 4 / 74. RY*( 1) C 2 1.30 1.81 0.043 7. BD ( 1) C 3 - C 4 /140. RY*( 1) C 5 0.58 1.82 0.029 7. BD ( 1) C 3 - C 4 /141. RY*( 2) C 5 2.83 1.71 0.062 7. BD ( 1) C 3 - C 4 /206. RY*( 1) C 8 0.66 1.99 0.033 7. BD ( 1) C 3 - C 4 /325. BD*( 1) C 1 - C 2 3.23 1.07 0.053 7. BD ( 1) C 3 - C 4 /329. BD*( 1) C 2 - C 3 2.96 1.19 0.053 7. BD ( 1) C 3 - C 4 /332. BD*( 1) C 3 - C 8 3.67 1.21 0.060 7. BD ( 1) C 3 - C 4 /333. BD*( 1) C 4 - C 5 2.30 1.28 0.049 7. BD ( 1) C 3 - C 4 /335. BD*( 1) C 4 - H 13 0.67 1.14 0.025 7. BD ( 1) C 3 - C 4 /337. BD*( 1) C 5 - H 12 2.28 1.14 0.046 7. BD ( 1) C 3 - C 4 /343. BD*( 1) C 8 - H 9 2.21 1.13 0.045 8. BD ( 1) C 3 - C 8 / 74. RY*( 1) C 2 1.17 1.82 0.041 8. BD ( 1) C 3 - C 8 / 77. RY*( 4) C 2 0.76 2.59 0.040 8. BD ( 1) C 3 - C 8 /118. RY*( 1) C 4 1.08 1.97 0.041 8. BD ( 1) C 3 - C 8 /184. RY*( 1) C 7 0.71 1.82 0.032 8. BD ( 1) C 3 - C 8 /185. RY*( 2) C 7 2.81 1.70 0.062 8. BD ( 1) C 3 - C 8 /329. BD*( 1) C 2 - C 3 2.95 1.20 0.053 8. BD ( 1) C 3 - C 8 /330. BD*( 1) C 2 - O 14 2.87 1.07 0.049 8. BD ( 1) C 3 - C 8 /331. BD*( 1) C 3 - C 4 3.69 1.21 0.060 8. BD ( 1) C 3 - C 8 /335. BD*( 1) C 4 - H 13 2.00 1.14 0.043 8. BD ( 1) C 3 - C 8 /340. BD*( 1) C 7 - C 8 2.40 1.28 0.050 8. BD ( 1) C 3 - C 8 /342. BD*( 1) C 7 - H 10 2.24 1.14 0.045 8. BD ( 1) C 3 - C 8 /343. BD*( 1) C 8 - H 9 0.74 1.13 0.026 9. BD ( 1) C 4 - C 5 / 96. RY*( 1) C 3 2.10 2.15 0.060 9. BD ( 1) C 4 - C 5 /162. RY*( 1) C 6 1.07 1.42 0.035 9. BD ( 1) C 4 - C 5 /163. RY*( 2) C 6 0.78 1.70 0.033 9. BD ( 1) C 4 - C 5 /329. BD*( 1) C 2 - C 3 2.99 1.22 0.054 9. BD ( 1) C 4 - C 5 /331. BD*( 1) C 3 - C 4 2.56 1.23 0.050 9. BD ( 1) C 4 - C 5 /335. BD*( 1) C 4 - H 13 1.14 1.16 0.033 9. BD ( 1) C 4 - C 5 /336. BD*( 1) C 5 - C 6 3.65 1.26 0.061 9. BD ( 1) C 4 - C 5 /337. BD*( 1) C 5 - H 12 1.19 1.16 0.033 9. BD ( 1) C 4 - C 5 /339. BD*( 1) C 6 -Br 11 4.72 0.84 0.056 10. BD ( 2) C 4 - C 5 / 45. LP ( 1) C 3 43.28 0.13 0.083 10. BD ( 2) C 4 - C 5 / 46. LP*( 1) C 6 65.52 0.12 0.093 10. BD ( 2) C 4 - C 5 / 98. RY*( 3) C 3 0.59 1.05 0.024 10. BD ( 2) C 4 - C 5 /143. RY*( 4) C 5 0.52 1.09 0.023 10. BD ( 2) C 4 - C 5 /164. RY*( 3) C 6 0.85 1.02 0.029 11. BD ( 1) C 4 - H 13 / 97. RY*( 2) C 3 1.17 1.82 0.041 11. BD ( 1) C 4 - H 13 / 99. RY*( 4) C 3 0.71 3.20 0.043 11. BD ( 1) C 4 - H 13 /140. RY*( 1) C 5 1.32 1.65 0.042 11. BD ( 1) C 4 - H 13 /145. RY*( 6) C 5 0.50 3.31 0.037 11. BD ( 1) C 4 - H 13 /332. BD*( 1) C 3 - C 8 4.20 1.04 0.059 11. BD ( 1) C 4 - H 13 /333. BD*( 1) C 4 - C 5 0.97 1.11 0.029 11. BD ( 1) C 4 - H 13 /336. BD*( 1) C 5 - C 6 4.07 1.06 0.059 11. BD ( 1) C 4 - H 13 /337. BD*( 1) C 5 - H 12 0.61 0.96 0.022 12. BD ( 1) C 5 - C 6 /118. RY*( 1) C 4 0.69 1.99 0.033 12. BD ( 1) C 5 - C 6 /119. RY*( 2) C 4 2.32 1.90 0.059 12. BD ( 1) C 5 - C 6 /184. RY*( 1) C 7 2.08 1.85 0.055 12. BD ( 1) C 5 - C 6 /185. RY*( 2) C 7 0.67 1.72 0.030 12. BD ( 1) C 5 - C 6 /333. BD*( 1) C 4 - C 5 3.01 1.31 0.056 12. BD ( 1) C 5 - C 6 /335. BD*( 1) C 4 - H 13 2.09 1.17 0.044 12. BD ( 1) C 5 - C 6 /337. BD*( 1) C 5 - H 12 1.28 1.17 0.035 12. BD ( 1) C 5 - C 6 /338. BD*( 1) C 6 - C 7 2.32 1.26 0.048 12. BD ( 1) C 5 - C 6 /342. BD*( 1) C 7 - H 10 2.18 1.16 0.045 13. BD ( 1) C 5 - H 12 /118. RY*( 1) C 4 1.49 1.78 0.046 13. BD ( 1) C 5 - H 12 /122. RY*( 5) C 4 0.57 2.44 0.034 13. BD ( 1) C 5 - H 12 /163. RY*( 2) C 6 1.23 1.49 0.038 13. BD ( 1) C 5 - H 12 /165. RY*( 4) C 6 0.64 2.11 0.033 13. BD ( 1) C 5 - H 12 /331. BD*( 1) C 3 - C 4 4.01 1.02 0.057 13. BD ( 1) C 5 - H 12 /333. BD*( 1) C 4 - C 5 1.03 1.10 0.030 13. BD ( 1) C 5 - H 12 /335. BD*( 1) C 4 - H 13 0.60 0.95 0.021 13. BD ( 1) C 5 - H 12 /336. BD*( 1) C 5 - C 6 1.03 1.05 0.029 13. BD ( 1) C 5 - H 12 /338. BD*( 1) C 6 - C 7 4.42 1.05 0.061 14. BD ( 1) C 6 - C 7 /140. RY*( 1) C 5 2.20 1.85 0.057 14. BD ( 1) C 6 - C 7 /141. RY*( 2) C 5 0.57 1.74 0.028 14. BD ( 1) C 6 - C 7 /206. RY*( 1) C 8 1.13 2.02 0.043 14. BD ( 1) C 6 - C 7 /207. RY*( 2) C 8 1.79 2.13 0.055 14. BD ( 1) C 6 - C 7 /336. BD*( 1) C 5 - C 6 2.30 1.26 0.048 14. BD ( 1) C 6 - C 7 /337. BD*( 1) C 5 - H 12 2.14 1.17 0.045 14. BD ( 1) C 6 - C 7 /340. BD*( 1) C 7 - C 8 3.09 1.31 0.057 14. BD ( 1) C 6 - C 7 /342. BD*( 1) C 7 - H 10 1.33 1.17 0.035 14. BD ( 1) C 6 - C 7 /343. BD*( 1) C 8 - H 9 2.16 1.16 0.045 15. BD ( 1) C 6 -Br 11 /140. RY*( 1) C 5 0.89 1.79 0.036 15. BD ( 1) C 6 -Br 11 /184. RY*( 1) C 7 0.89 1.78 0.036 15. BD ( 1) C 6 -Br 11 /333. BD*( 1) C 4 - C 5 2.63 1.24 0.051 15. BD ( 1) C 6 -Br 11 /340. BD*( 1) C 7 - C 8 2.70 1.24 0.052 16. BD ( 1) C 7 - C 8 / 97. RY*( 2) C 3 2.25 2.02 0.060 16. BD ( 1) C 7 - C 8 /162. RY*( 1) C 6 1.08 1.42 0.035 16. BD ( 1) C 7 - C 8 /163. RY*( 2) C 6 0.79 1.70 0.033 16. BD ( 1) C 7 - C 8 /329. BD*( 1) C 2 - C 3 3.09 1.22 0.055 16. BD ( 1) C 7 - C 8 /332. BD*( 1) C 3 - C 8 2.67 1.24 0.051 16. BD ( 1) C 7 - C 8 /338. BD*( 1) C 6 - C 7 3.72 1.26 0.061 16. BD ( 1) C 7 - C 8 /339. BD*( 1) C 6 -Br 11 4.73 0.84 0.056 16. BD ( 1) C 7 - C 8 /342. BD*( 1) C 7 - H 10 1.19 1.16 0.033 16. BD ( 1) C 7 - C 8 /343. BD*( 1) C 8 - H 9 1.12 1.15 0.032 17. BD ( 2) C 7 - C 8 / 45. LP ( 1) C 3 42.91 0.13 0.084 17. BD ( 2) C 7 - C 8 / 46. LP*( 1) C 6 64.09 0.12 0.094 17. BD ( 2) C 7 - C 8 / 98. RY*( 3) C 3 0.62 1.05 0.025 17. BD ( 2) C 7 - C 8 /164. RY*( 3) C 6 0.86 1.02 0.029 17. BD ( 2) C 7 - C 8 /187. RY*( 4) C 7 0.56 0.95 0.023 17. BD ( 2) C 7 - C 8 /341. BD*( 2) C 7 - C 8 0.60 0.29 0.012 18. BD ( 1) C 7 - H 10 /163. RY*( 2) C 6 1.23 1.49 0.038 18. BD ( 1) C 7 - H 10 /165. RY*( 4) C 6 0.64 2.11 0.033 18. BD ( 1) C 7 - H 10 /206. RY*( 1) C 8 1.38 1.81 0.045 18. BD ( 1) C 7 - H 10 /210. RY*( 5) C 8 0.68 2.38 0.036 18. BD ( 1) C 7 - H 10 /332. BD*( 1) C 3 - C 8 4.01 1.03 0.057 18. BD ( 1) C 7 - H 10 /336. BD*( 1) C 5 - C 6 4.42 1.05 0.061 18. BD ( 1) C 7 - H 10 /338. BD*( 1) C 6 - C 7 1.09 1.05 0.030 18. BD ( 1) C 7 - H 10 /340. BD*( 1) C 7 - C 8 1.01 1.09 0.030 18. BD ( 1) C 7 - H 10 /343. BD*( 1) C 8 - H 9 0.61 0.95 0.021 19. BD ( 1) C 8 - H 9 / 96. RY*( 1) C 3 0.89 1.97 0.038 19. BD ( 1) C 8 - H 9 / 97. RY*( 2) C 3 0.57 1.83 0.029 19. BD ( 1) C 8 - H 9 /184. RY*( 1) C 7 1.34 1.65 0.042 19. BD ( 1) C 8 - H 9 /331. BD*( 1) C 3 - C 4 4.02 1.04 0.058 19. BD ( 1) C 8 - H 9 /338. BD*( 1) C 6 - C 7 4.02 1.07 0.059 19. BD ( 1) C 8 - H 9 /340. BD*( 1) C 7 - C 8 0.91 1.11 0.028 19. BD ( 1) C 8 - H 9 /342. BD*( 1) C 7 - H 10 0.57 0.97 0.021 20. BD ( 1) O 14 - H 15 / 74. RY*( 1) C 2 3.71 1.91 0.075 20. BD ( 1) O 14 - H 15 /329. BD*( 1) C 2 - C 3 4.41 1.29 0.068 21. CR ( 1) C 1 / 74. RY*( 1) C 2 1.02 11.17 0.096 21. CR ( 1) C 1 / 77. RY*( 4) C 2 0.50 11.95 0.069 21. CR ( 1) C 1 /310. RY*( 1) H 16 0.56 10.99 0.070 21. CR ( 1) C 1 /315. RY*( 1) H 17 0.53 10.94 0.068 21. CR ( 1) C 1 /320. RY*( 1) H 18 0.59 11.05 0.072 21. CR ( 1) C 1 /329. BD*( 1) C 2 - C 3 0.73 10.55 0.079 22. CR ( 1) C 2 / 53. RY*( 2) C 1 0.69 11.10 0.078 22. CR ( 1) C 2 / 96. RY*( 1) C 3 0.58 11.63 0.073 22. CR ( 1) C 2 / 97. RY*( 2) C 3 0.62 11.49 0.076 22. CR ( 1) C 2 /329. BD*( 1) C 2 - C 3 0.75 10.69 0.081 22. CR ( 1) C 2 /330. BD*( 1) C 2 - O 14 0.63 10.56 0.073 22. CR ( 1) C 2 /331. BD*( 1) C 3 - C 4 0.72 10.70 0.079 22. CR ( 1) C 2 /332. BD*( 1) C 3 - C 8 0.74 10.71 0.080 23. CR ( 1) C 3 / 78. RY*( 5) C 2 1.10 11.71 0.101 23. CR ( 1) C 3 /119. RY*( 2) C 4 1.35 11.23 0.110 23. CR ( 1) C 3 /207. RY*( 2) C 8 1.03 11.46 0.097 23. CR ( 1) C 3 /325. BD*( 1) C 1 - C 2 0.88 10.44 0.086 23. CR ( 1) C 3 /333. BD*( 1) C 4 - C 5 0.51 10.65 0.066 23. CR ( 1) C 3 /340. BD*( 1) C 7 - C 8 0.52 10.64 0.067 24. CR ( 1) C 4 / 97. RY*( 2) C 3 1.71 11.35 0.124 24. CR ( 1) C 4 /140. RY*( 1) C 5 0.54 11.18 0.069 24. CR ( 1) C 4 /141. RY*( 2) C 5 1.27 11.07 0.106 24. CR ( 1) C 4 /142. RY*( 3) C 5 0.60 11.34 0.074 24. CR ( 1) C 4 /278. RY*( 1) H 13 0.51 11.52 0.069 24. CR ( 1) C 4 /329. BD*( 1) C 2 - C 3 0.73 10.55 0.079 24. CR ( 1) C 4 /332. BD*( 1) C 3 - C 8 0.75 10.57 0.080 24. CR ( 1) C 4 /336. BD*( 1) C 5 - C 6 0.83 10.59 0.084 25. CR ( 1) C 5 /119. RY*( 2) C 4 1.02 11.21 0.095 25. CR ( 1) C 5 /162. RY*( 1) C 6 2.41 10.73 0.144 25. CR ( 1) C 5 /163. RY*( 2) C 6 0.51 11.01 0.067 25. CR ( 1) C 5 /331. BD*( 1) C 3 - C 4 0.78 10.54 0.081 25. CR ( 1) C 5 /338. BD*( 1) C 6 - C 7 0.86 10.57 0.086 25. CR ( 1) C 5 /339. BD*( 1) C 6 -Br 11 0.86 10.15 0.084 26. CR ( 1) C 6 /141. RY*( 2) C 5 1.68 11.13 0.122 26. CR ( 1) C 6 /185. RY*( 2) C 7 1.67 11.11 0.122 26. CR ( 1) C 6 /333. BD*( 1) C 4 - C 5 0.61 10.70 0.072 26. CR ( 1) C 6 /339. BD*( 1) C 6 -Br 11 2.10 10.23 0.132 26. CR ( 1) C 6 /340. BD*( 1) C 7 - C 8 0.62 10.70 0.073 27. CR ( 1) C 7 /162. RY*( 1) C 6 2.44 10.73 0.145 27. CR ( 1) C 7 /163. RY*( 2) C 6 0.51 11.01 0.067 27. CR ( 1) C 7 /207. RY*( 2) C 8 1.41 11.44 0.113 27. CR ( 1) C 7 /332. BD*( 1) C 3 - C 8 0.80 10.55 0.082 27. CR ( 1) C 7 /336. BD*( 1) C 5 - C 6 0.87 10.57 0.086 27. CR ( 1) C 7 /339. BD*( 1) C 6 -Br 11 0.86 10.15 0.084 28. CR ( 1) C 8 / 96. RY*( 1) C 3 1.83 11.49 0.130 28. CR ( 1) C 8 /185. RY*( 2) C 7 1.37 11.05 0.110 28. CR ( 1) C 8 /186. RY*( 3) C 7 0.60 11.34 0.074 28. CR ( 1) C 8 /329. BD*( 1) C 2 - C 3 0.76 10.55 0.081 28. CR ( 1) C 8 /331. BD*( 1) C 3 - C 4 0.73 10.57 0.079 28. CR ( 1) C 8 /338. BD*( 1) C 6 - C 7 0.81 10.59 0.083 30. CR ( 2)Br 11 /163. RY*( 2) C 6 0.51 61.70 0.158 31. CR ( 3)Br 11 /163. RY*( 2) C 6 2.25 12.51 0.150 31. CR ( 3)Br 11 /336. BD*( 1) C 5 - C 6 0.99 12.06 0.098 31. CR ( 3)Br 11 /338. BD*( 1) C 6 - C 7 0.99 12.07 0.098 43. CR ( 1) O 14 / 74. RY*( 1) C 2 3.42 20.11 0.235 43. CR ( 1) O 14 /305. RY*( 1) H 15 0.70 21.11 0.108 44. LP*( 1) C 2 / 45. LP ( 1) C 3 793.30 0.03 0.138 44. LP*( 1) C 2 / 46. LP*( 1) C 6 0.89 0.02 0.004 44. LP*( 1) C 2 / 54. RY*( 3) C 1 0.50 1.34 0.039 44. LP*( 1) C 2 / 83. RY*( 10) C 2 0.68 1.71 0.051 44. LP*( 1) C 2 /104. RY*( 9) C 3 0.84 1.93 0.061 44. LP*( 1) C 2 /284. RY*( 2) O 14 2.09 0.78 0.061 44. LP*( 1) C 2 /326. BD*( 1) C 1 - H 16 1.42 0.53 0.041 44. LP*( 1) C 2 /327. BD*( 1) C 1 - H 17 0.61 0.55 0.028 44. LP*( 1) C 2 /328. BD*( 1) C 1 - H 18 3.83 0.53 0.068 45. LP ( 1) C 3 / 83. RY*( 10) C 2 0.84 1.68 0.045 45. LP ( 1) C 3 / 98. RY*( 3) C 3 1.15 0.92 0.039 45. LP ( 1) C 3 /120. RY*( 3) C 4 1.80 1.42 0.061 45. LP ( 1) C 3 /209. RY*( 4) C 8 1.38 1.75 0.059 45. LP ( 1) C 3 /334. BD*( 2) C 4 - C 5 48.98 0.17 0.101 45. LP ( 1) C 3 /341. BD*( 2) C 7 - C 8 52.31 0.16 0.102 46. LP*( 1) C 6 /143. RY*( 4) C 5 2.56 0.97 0.065 46. LP*( 1) C 6 /164. RY*( 3) C 6 0.68 0.91 0.032 46. LP*( 1) C 6 /187. RY*( 4) C 7 2.76 0.83 0.062 46. LP*( 1) C 6 /238. RY*( 1)Br 11 2.10 0.79 0.053 46. LP*( 1) C 6 /334. BD*( 2) C 4 - C 5 38.89 0.18 0.098 46. LP*( 1) C 6 /341. BD*( 2) C 7 - C 8 41.40 0.17 0.099 47. LP ( 1)Br 11 /163. RY*( 2) C 6 3.18 1.96 0.071 47. LP ( 1)Br 11 /336. BD*( 1) C 5 - C 6 1.86 1.52 0.048 47. LP ( 1)Br 11 /338. BD*( 1) C 6 - C 7 1.85 1.52 0.048 48. LP ( 2)Br 11 /162. RY*( 1) C 6 1.20 0.97 0.031 48. LP ( 2)Br 11 /336. BD*( 1) C 5 - C 6 4.03 0.81 0.051 48. LP ( 2)Br 11 /338. BD*( 1) C 6 - C 7 4.03 0.81 0.051 49. LP ( 3)Br 11 / 46. LP*( 1) C 6 36.87 0.12 0.077 49. LP ( 3)Br 11 /164. RY*( 3) C 6 0.98 1.03 0.030 50. LP ( 1) O 14 / 74. RY*( 1) C 2 3.96 1.75 0.075 50. LP ( 1) O 14 /305. RY*( 1) H 15 0.52 2.75 0.034 50. LP ( 1) O 14 /325. BD*( 1) C 1 - C 2 6.57 1.01 0.073 50. LP ( 1) O 14 /329. BD*( 1) C 2 - C 3 0.94 1.13 0.029 51. LP ( 2) O 14 / 44. LP*( 1) C 2 92.98 0.21 0.142 51. LP ( 2) O 14 / 76. RY*( 3) C 2 0.98 2.20 0.045 51. LP ( 2) O 14 /306. RY*( 2) H 15 0.90 2.25 0.043 334. BD*( 2) C 4 - C 5 /123. RY*( 6) C 4 0.55 1.11 0.071 341. BD*( 2) C 7 - C 8 /187. RY*( 4) C 7 0.82 0.65 0.063 341. BD*( 2) C 7 - C 8 /211. RY*( 6) C 8 0.88 0.93 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8OBr) 1. BD ( 1) C 1 - C 2 1.98731 -0.86956 331(v),329(g),96(v),283(v) 97(v) 2. BD ( 1) C 1 - H 16 1.97206 -0.69527 44(v),329(v),330(v) 3. BD ( 1) C 1 - H 17 1.97783 -0.69797 330(v),44(v),78(v),74(v) 4. BD ( 1) C 1 - H 18 1.94745 -0.68845 44(v),329(v) 5. BD ( 1) C 2 - C 3 1.97470 -0.91015 331(g),332(g),344(v),325(g) 340(v),118(v),52(v),333(v) 206(v),283(v),75(g),326(v) 6. BD ( 1) C 2 - O 14 1.99422 -1.20766 332(v),74(g),96(v),307(v) 329(g),327(v) 7. BD ( 1) C 3 - C 4 1.97106 -0.85990 332(g),325(v),329(g),141(v) 333(g),337(v),343(v),74(v) 335(g),206(v),140(v) 8. BD ( 1) C 3 - C 8 1.97166 -0.86605 331(g),329(g),330(v),185(v) 340(g),342(v),335(v),74(v) 118(v),77(v),343(g),184(v) 9. BD ( 1) C 4 - C 5 1.97284 -0.88471 339(v),336(g),329(v),331(g) 96(v),337(g),335(g),162(v) 163(v) 10. BD ( 2) C 4 - C 5 1.66137 -0.42588 46(v),45(v),164(v),98(v) 143(g) 11. BD ( 1) C 4 - H 13 1.97734 -0.68707 332(v),336(v),140(v),97(v) 333(g),99(v),337(v),145(v) 12. BD ( 1) C 5 - C 6 1.98080 -0.89066 333(g),119(v),338(g),342(v) 335(v),184(v),337(g),118(v) 185(v) 13. BD ( 1) C 5 - H 12 1.97620 -0.67683 338(v),331(v),118(v),163(v) 336(g),333(g),165(v),335(v) 122(v) 14. BD ( 1) C 6 - C 7 1.98063 -0.89242 340(g),336(g),140(v),343(v) 337(v),207(v),342(g),206(v) 141(v) 15. BD ( 1) C 6 -Br 11 1.98418 -0.82384 340(v),333(v),140(v),184(v) 16. BD ( 1) C 7 - C 8 1.97248 -0.88565 339(v),338(g),329(v),332(g) 97(v),342(g),343(g),162(v) 163(v) 17. BD ( 2) C 7 - C 8 1.66381 -0.42859 46(v),45(v),164(v),98(v) 187(g),341(g) 18. BD ( 1) C 7 - H 10 1.97615 -0.67837 336(v),332(v),206(v),163(v) 338(g),340(g),210(v),165(v) 343(v) 19. BD ( 1) C 8 - H 9 1.97720 -0.69710 338(v),331(v),184(v),340(g) 96(v),342(v),97(v) 20. BD ( 1) O 14 - H 15 1.98614 -0.95936 329(v),74(v) 21. CR ( 1) C 1 1.99923 -10.22036 74(v),329(v),320(v),310(v) 315(v),77(v) 22. CR ( 1) C 2 1.99904 -10.35660 329(g),332(v),331(v),53(v) 330(g),97(v),96(v) 23. CR ( 1) C 3 1.99891 -10.22547 119(v),78(v),207(v),325(v) 340(v),333(v) 24. CR ( 1) C 4 1.99908 -10.21509 97(v),141(v),336(v),332(v) 329(v),142(v),140(v),278(v) 25. CR ( 1) C 5 1.99895 -10.19790 162(v),119(v),338(v),339(v) 331(v),163(v) 26. CR ( 1) C 6 1.99870 -10.28054 339(g),141(v),185(v),340(v) 333(v),338(g) 27. CR ( 1) C 7 1.99895 -10.19845 162(v),207(v),336(v),339(v) 332(v),163(v) 28. CR ( 1) C 8 1.99909 -10.21994 96(v),185(v),338(v),329(v) 331(v),186(v) 29. CR ( 1)Br 11 2.00000 -481.43408 30. CR ( 2)Br 11 2.00000 -60.88034 163(v) 31. CR ( 3)Br 11 1.99973 -11.69179 163(v),338(v),336(v) 32. CR ( 4)Br 11 2.00000 -56.19416 33. CR ( 5)Br 11 1.99983 -6.90686 34. CR ( 6)Br 11 2.00000 -56.18990 35. CR ( 7)Br 11 1.99998 -6.89645 36. CR ( 8)Br 11 2.00000 -56.19056 37. CR ( 9)Br 11 1.99996 -6.89834 46(v) 38. CR ( 10)Br 11 1.99991 -2.77618 39. CR ( 11)Br 11 1.99992 -2.77781 40. CR ( 12)Br 11 1.99999 -2.76665 41. CR ( 13)Br 11 1.99973 -2.77606 42. CR ( 14)Br 11 1.99989 -2.77088 43. CR ( 1) O 14 1.99970 -19.16186 74(v),305(v) 44. LP*( 1) C 2 0.69837 -0.32774 45(v),328(v),284(v),326(v) 104(v),83(g),327(v),54(v) 45. LP ( 1) C 3 1.09384 -0.30081 44(v),341(v),334(v),120(v) 46(r),209(v),98(g),83(v) 46. LP*( 1) C 6 0.94641 -0.30947 341(v),334(v),187(v),143(v) 238(v),45(r),164(g),44(r) 47. LP ( 1)Br 11 1.99219 -1.14602 163(v),336(v),338(v) 48. LP ( 2)Br 11 1.96912 -0.43471 338(v),336(v),162(v) 49. LP ( 3)Br 11 1.83738 -0.43264 46(v),164(v) 50. LP ( 1) O 14 1.97502 -0.79774 325(v),74(v),329(v),305(v) 51. LP ( 2) O 14 1.72741 -0.54151 44(v),76(v),306(v) 52. RY*( 1) C 1 0.00287 0.73693 53. RY*( 2) C 1 0.00072 0.74542 54. RY*( 3) C 1 0.00039 1.01158 55. RY*( 4) C 1 0.00031 0.88816 56. RY*( 5) C 1 0.00028 1.35206 57. RY*( 6) C 1 0.00014 1.47952 58. RY*( 7) C 1 0.00010 0.64084 59. RY*( 8) C 1 0.00007 2.02706 60. RY*( 9) C 1 0.00003 2.05672 61. RY*( 10) C 1 0.00001 1.10922 62. RY*( 11) C 1 0.00001 2.18461 63. RY*( 12) C 1 0.00001 1.80839 64. RY*( 13) C 1 0.00001 1.38162 65. RY*( 14) C 1 0.00000 2.88847 66. RY*( 15) C 1 0.00001 0.82350 67. RY*( 16) C 1 0.00000 3.02354 68. RY*( 17) C 1 0.00001 0.60620 69. RY*( 18) C 1 0.00000 2.78966 70. RY*( 19) C 1 0.00000 21.09588 71. RY*( 20) C 1 0.00000 2.37534 72. RY*( 21) C 1 0.00000 2.80434 73. RY*( 22) C 1 0.00000 3.08075 74. RY*( 1) C 2 0.00932 0.95065 75. RY*( 2) C 2 0.00170 2.02940 76. RY*( 3) C 2 0.00150 1.65600 77. RY*( 4) C 2 0.00133 1.72830 78. RY*( 5) C 2 0.00100 1.48130 79. RY*( 6) C 2 0.00071 1.47173 80. RY*( 7) C 2 0.00034 1.85291 81. RY*( 8) C 2 0.00030 1.32262 82. RY*( 9) C 2 0.00029 1.81658 83. RY*( 10) C 2 0.00013 1.38277 84. RY*( 11) C 2 0.00013 3.34112 85. RY*( 12) C 2 0.00008 5.26182 86. RY*( 13) C 2 0.00005 5.33995 87. RY*( 14) C 2 0.00005 2.28269 88. RY*( 15) C 2 0.00001 1.83376 89. RY*( 16) C 2 0.00001 3.02383 90. RY*( 17) C 2 0.00000 2.50373 91. RY*( 18) C 2 0.00000 0.71024 92. RY*( 19) C 2 0.00000 10.62082 93. RY*( 20) C 2 0.00000 2.35942 94. RY*( 21) C 2 0.00001 2.36098 95. RY*( 22) C 2 0.00000 3.49451 96. RY*( 1) C 3 0.00659 1.26940 97. RY*( 2) C 3 0.00523 1.13158 98. RY*( 3) C 3 0.00103 0.61953 99. RY*( 4) C 3 0.00090 2.51178 100. RY*( 5) C 3 0.00083 2.12391 101. RY*( 6) C 3 0.00056 1.67185 102. RY*( 7) C 3 0.00043 2.27852 103. RY*( 8) C 3 0.00033 1.20730 104. RY*( 9) C 3 0.00025 1.60057 105. RY*( 10) C 3 0.00018 2.14562 106. RY*( 11) C 3 0.00013 2.69710 107. RY*( 12) C 3 0.00009 2.33124 108. RY*( 13) C 3 0.00006 3.36481 109. RY*( 14) C 3 0.00005 2.16981 110. RY*( 15) C 3 0.00003 2.94398 111. RY*( 16) C 3 0.00003 2.42104 112. RY*( 17) C 3 0.00003 1.78429 113. RY*( 18) C 3 0.00000 0.38837 114. RY*( 19) C 3 0.00000 2.65502 115. RY*( 20) C 3 0.00000 2.45234 116. RY*( 21) C 3 0.00000 17.94840 117. RY*( 22) C 3 0.00000 3.35620 118. RY*( 1) C 4 0.00626 1.10000 119. RY*( 2) C 4 0.00280 1.00768 120. RY*( 3) C 4 0.00083 1.12344 121. RY*( 4) C 4 0.00074 1.59531 122. RY*( 5) C 4 0.00066 1.76289 123. RY*( 6) C 4 0.00039 0.97772 124. RY*( 7) C 4 0.00030 1.82254 125. RY*( 8) C 4 0.00021 1.44487 126. RY*( 9) C 4 0.00016 1.35845 127. RY*( 10) C 4 0.00010 2.81014 128. RY*( 11) C 4 0.00006 1.00869 129. RY*( 12) C 4 0.00005 2.92964 130. RY*( 13) C 4 0.00003 2.09184 131. RY*( 14) C 4 0.00002 4.89305 132. RY*( 15) C 4 0.00003 1.08506 133. RY*( 16) C 4 0.00000 2.67451 134. RY*( 17) C 4 0.00000 1.78000 135. RY*( 18) C 4 0.00000 2.76622 136. RY*( 19) C 4 0.00000 18.25695 137. RY*( 20) C 4 0.00000 1.82874 138. RY*( 21) C 4 0.00001 1.86017 139. RY*( 22) C 4 0.00000 3.26245 140. RY*( 1) C 5 0.00675 0.96140 141. RY*( 2) C 5 0.00304 0.85123 142. RY*( 3) C 5 0.00096 1.12585 143. RY*( 4) C 5 0.00081 0.66138 144. RY*( 5) C 5 0.00063 1.71606 145. RY*( 6) C 5 0.00031 2.62326 146. RY*( 7) C 5 0.00029 0.69834 147. RY*( 8) C 5 0.00016 2.38759 148. RY*( 9) C 5 0.00008 1.92072 149. RY*( 10) C 5 0.00009 1.72024 150. RY*( 11) C 5 0.00005 2.34177 151. RY*( 12) C 5 0.00003 2.17416 152. RY*( 13) C 5 0.00004 1.79763 153. RY*( 14) C 5 0.00000 3.06553 154. RY*( 15) C 5 0.00000 2.95603 155. RY*( 16) C 5 0.00000 1.96718 156. RY*( 17) C 5 0.00000 20.08919 157. RY*( 18) C 5 0.00000 2.49144 158. RY*( 19) C 5 0.00000 0.40733 159. RY*( 20) C 5 0.00000 2.65595 160. RY*( 21) C 5 0.00001 0.86895 161. RY*( 22) C 5 0.00000 3.35338 162. RY*( 1) C 6 0.00787 0.53104 163. RY*( 2) C 6 0.00735 0.81519 164. RY*( 3) C 6 0.00397 0.59630 165. RY*( 4) C 6 0.00086 1.42963 166. RY*( 5) C 6 0.00072 1.06868 167. RY*( 6) C 6 0.00050 1.92163 168. RY*( 7) C 6 0.00045 2.14224 169. RY*( 8) C 6 0.00033 2.15291 170. RY*( 9) C 6 0.00018 1.61430 171. RY*( 10) C 6 0.00009 2.98051 172. RY*( 11) C 6 0.00004 3.03410 173. RY*( 12) C 6 0.00004 3.95965 174. RY*( 13) C 6 0.00004 1.14709 175. RY*( 14) C 6 0.00001 2.24756 176. RY*( 15) C 6 0.00000 2.05259 177. RY*( 16) C 6 0.00001 3.15557 178. RY*( 17) C 6 0.00001 0.56687 179. RY*( 18) C 6 0.00000 1.97846 180. RY*( 19) C 6 0.00000 0.78036 181. RY*( 20) C 6 0.00000 19.31672 182. RY*( 21) C 6 0.00001 2.27904 183. RY*( 22) C 6 0.00000 3.33897 184. RY*( 1) C 7 0.00684 0.95668 185. RY*( 2) C 7 0.00323 0.83050 186. RY*( 3) C 7 0.00098 1.11854 187. RY*( 4) C 7 0.00083 0.51695 188. RY*( 5) C 7 0.00060 1.71385 189. RY*( 6) C 7 0.00032 0.83770 190. RY*( 7) C 7 0.00027 2.63432 191. RY*( 8) C 7 0.00020 2.66126 192. RY*( 9) C 7 0.00009 1.77148 193. RY*( 10) C 7 0.00008 1.96063 194. RY*( 11) C 7 0.00006 1.64932 195. RY*( 12) C 7 0.00002 2.13333 196. RY*( 13) C 7 0.00001 1.93472 197. RY*( 14) C 7 0.00002 3.35019 198. RY*( 15) C 7 0.00002 2.01758 199. RY*( 16) C 7 0.00000 2.01475 200. RY*( 17) C 7 0.00001 2.82075 201. RY*( 18) C 7 0.00000 2.43715 202. RY*( 19) C 7 0.00000 19.05348 203. RY*( 20) C 7 0.00000 0.38779 204. RY*( 21) C 7 0.00000 2.66755 205. RY*( 22) C 7 0.00000 3.30260 206. RY*( 1) C 8 0.00533 1.12829 207. RY*( 2) C 8 0.00191 1.23672 208. RY*( 3) C 8 0.00068 1.84230 209. RY*( 4) C 8 0.00065 1.44736 210. RY*( 5) C 8 0.00059 1.70425 211. RY*( 6) C 8 0.00054 0.79145 212. RY*( 7) C 8 0.00027 1.37872 213. RY*( 8) C 8 0.00022 1.70679 214. RY*( 9) C 8 0.00012 2.73174 215. RY*( 10) C 8 0.00009 1.44281 216. RY*( 11) C 8 0.00006 1.32493 217. RY*( 12) C 8 0.00004 2.52925 218. RY*( 13) C 8 0.00005 1.87165 219. RY*( 14) C 8 0.00003 5.45116 220. RY*( 15) C 8 0.00000 17.18282 221. RY*( 16) C 8 0.00000 2.24414 222. RY*( 17) C 8 0.00001 0.30362 223. RY*( 18) C 8 0.00000 2.80707 224. RY*( 19) C 8 0.00000 2.64689 225. RY*( 20) C 8 0.00001 1.79229 226. RY*( 21) C 8 0.00001 2.54680 227. RY*( 22) C 8 0.00000 3.32183 228. RY*( 1) H 9 0.00054 1.19917 229. RY*( 2) H 9 0.00018 1.77987 230. RY*( 3) H 9 0.00015 1.89436 231. RY*( 4) H 9 0.00007 2.51094 232. RY*( 5) H 9 0.00003 2.34192 233. RY*( 1) H 10 0.00076 1.08380 234. RY*( 2) H 10 0.00022 1.76268 235. RY*( 3) H 10 0.00019 2.00285 236. RY*( 4) H 10 0.00006 2.40740 237. RY*( 5) H 10 0.00003 2.43836 238. RY*( 1)Br 11 0.00239 0.48131 239. RY*( 2)Br 11 0.00148 0.53117 240. RY*( 3)Br 11 0.00058 0.45788 241. RY*( 4)Br 11 0.00019 0.66924 242. RY*( 5)Br 11 0.00012 0.33982 243. RY*( 6)Br 11 0.00008 0.28277 244. RY*( 7)Br 11 0.00005 1.17041 245. RY*( 8)Br 11 0.00002 2.09696 246. RY*( 9)Br 11 0.00001 1.97929 247. RY*( 10)Br 11 0.00000 284.89026 248. RY*( 11)Br 11 0.00000 102.89086 249. RY*( 12)Br 11 0.00000 957.75154 250. RY*( 13)Br 11 0.00000 1.88159 251. RY*( 14)Br 11 0.00000 12.12267 252. RY*( 15)Br 11 0.00000 284.82593 253. RY*( 16)Br 11 0.00001 0.57935 254. RY*( 17)Br 11 0.00001 0.32228 255. RY*( 18)Br 11 0.00000 1.63569 256. RY*( 19)Br 11 0.00000 12.11102 257. RY*( 20)Br 11 0.00000 284.82435 258. RY*( 21)Br 11 0.00001 0.90745 259. RY*( 22)Br 11 0.00001 1.54766 260. RY*( 23)Br 11 0.00000 6.22038 261. RY*( 24)Br 11 0.00000 0.30924 262. RY*( 25)Br 11 0.00000 1.51227 263. RY*( 26)Br 11 0.00000 6.09096 264. RY*( 27)Br 11 0.00001 0.46580 265. RY*( 28)Br 11 0.00000 1.67781 266. RY*( 29)Br 11 0.00000 6.01575 267. RY*( 30)Br 11 0.00000 13.56146 268. RY*( 31)Br 11 0.00000 1.69188 269. RY*( 32)Br 11 0.00000 5.70345 270. RY*( 33)Br 11 0.00000 12.24929 271. RY*( 34)Br 11 0.00000 1.66819 272. RY*( 35)Br 11 0.00000 5.99898 273. RY*( 1) H 12 0.00074 1.08907 274. RY*( 2) H 12 0.00022 1.76460 275. RY*( 3) H 12 0.00020 1.99993 276. RY*( 4) H 12 0.00006 2.40150 277. RY*( 5) H 12 0.00003 2.43574 278. RY*( 1) H 13 0.00072 1.30906 279. RY*( 2) H 13 0.00019 1.81621 280. RY*( 3) H 13 0.00016 1.78914 281. RY*( 4) H 13 0.00006 2.49101 282. RY*( 5) H 13 0.00003 2.35269 283. RY*( 1) O 14 0.00258 0.91332 284. RY*( 2) O 14 0.00192 0.45169 285. RY*( 3) O 14 0.00042 0.57795 286. RY*( 4) O 14 0.00038 1.89973 287. RY*( 5) O 14 0.00021 1.63645 288. RY*( 6) O 14 0.00014 1.64714 289. RY*( 7) O 14 0.00010 1.41494 290. RY*( 8) O 14 0.00004 2.20683 291. RY*( 9) O 14 0.00003 1.34731 292. RY*( 10) O 14 0.00003 2.39958 293. RY*( 11) O 14 0.00000 4.99188 294. RY*( 12) O 14 0.00000 4.71947 295. RY*( 13) O 14 0.00001 1.30284 296. RY*( 14) O 14 0.00000 6.51178 297. RY*( 15) O 14 0.00001 1.24547 298. RY*( 16) O 14 0.00000 6.28479 299. RY*( 17) O 14 0.00000 1.55290 300. RY*( 18) O 14 0.00000 6.44263 301. RY*( 19) O 14 0.00001 3.53705 302. RY*( 20) O 14 0.00000 6.13673 303. RY*( 21) O 14 0.00000 49.33992 304. RY*( 22) O 14 0.00000 6.64049 305. RY*( 1) H 15 0.00079 1.95090 306. RY*( 2) H 15 0.00063 1.71064 307. RY*( 3) H 15 0.00034 1.47570 308. RY*( 4) H 15 0.00028 1.48368 309. RY*( 5) H 15 0.00001 2.29215 310. RY*( 1) H 16 0.00104 0.77033 311. RY*( 2) H 16 0.00014 1.85613 312. RY*( 3) H 16 0.00010 1.83455 313. RY*( 4) H 16 0.00007 2.13173 314. RY*( 5) H 16 0.00003 2.25118 315. RY*( 1) H 17 0.00052 0.71916 316. RY*( 2) H 17 0.00015 1.84924 317. RY*( 3) H 17 0.00012 1.92089 318. RY*( 4) H 17 0.00009 2.02828 319. RY*( 5) H 17 0.00004 2.40237 320. RY*( 1) H 18 0.00063 0.83296 321. RY*( 2) H 18 0.00014 1.87371 322. RY*( 3) H 18 0.00010 1.79915 323. RY*( 4) H 18 0.00007 1.98290 324. RY*( 5) H 18 0.00003 2.25637 325. BD*( 1) C 1 - C 2 0.02060 0.21140 326. BD*( 1) C 1 - H 16 0.00537 0.20693 327. BD*( 1) C 1 - H 17 0.00549 0.22528 328. BD*( 1) C 1 - H 18 0.00631 0.20269 329. BD*( 1) C 2 - C 3 0.03250 0.33221 330. BD*( 1) C 2 - O 14 0.02275 0.20142 331. BD*( 1) C 3 - C 4 0.02393 0.34557 332. BD*( 1) C 3 - C 8 0.02278 0.35209 333. BD*( 1) C 4 - C 5 0.01521 0.42094 334. BD*( 2) C 4 - C 5 0.19638 -0.13226 341(r),45(v),46(v),123(g) 335. BD*( 1) C 4 - H 13 0.01173 0.27543 336. BD*( 1) C 5 - C 6 0.02857 0.37226 337. BD*( 1) C 5 - H 12 0.01415 0.27616 338. BD*( 1) C 6 - C 7 0.02835 0.37422 339. BD*( 1) C 6 -Br 11 0.02837 -0.04697 340. BD*( 1) C 7 - C 8 0.01531 0.41534 341. BD*( 2) C 7 - C 8 0.21786 -0.13683 334(r),45(v),46(v),211(g) 187(g) 342. BD*( 1) C 7 - H 10 0.01400 0.27368 343. BD*( 1) C 8 - H 9 0.01249 0.26675 344. BD*( 1) O 14 - H 15 0.00998 0.18370 ------------------------------- Total Lewis 95.49096 ( 97.4398%) Valence non-Lewis 2.37693 ( 2.4254%) Rydberg non-Lewis 0.13212 ( 0.1348%) ------------------------------- Total unit 1 98.00000 (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)\C8H8Br1O1(1+)\BESSELMAN\1 2-Feb-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geo m=Connectivity\\C8H8OBr(+1) protonated acetophenone C1\\1,1\C\C,1,1.48 6519023\C,2,1.414092545,1,125.9741246\C,3,1.421141923,2,120.1276251,1, -179.6330458,0\C,4,1.372948162,3,120.5724617,2,179.4471346,0\C,5,1.402 397889,4,119.440048,3,-0.18164071,0\C,6,1.400272602,5,121.2048974,4,0. 05801136,0\C,3,1.417943837,4,118.7423931,5,0.05551293,0\H,8,1.0809166, 3,120.8368838,4,179.8106165,0\H,7,1.081123917,8,120.4916904,3,179.8315 212,0\Br,6,1.87705307,5,119.3803948,4,179.9770271,0\H,5,1.081265223,6, 120.0378265,7,-179.9488552,0\H,4,1.081240684,5,119.6227063,6,179.93305 52,0\O,2,1.307990732,1,117.5475947,3,-178.3253157,0\H,14,0.970726226,2 ,112.9228525,1,-2.37145978,0\H,1,1.092794202,2,110.3854676,3,-145.1686 297,0\H,1,1.085392372,2,113.1171404,3,-23.2064708,0\H,1,1.097000785,2, 108.6915999,3,96.93957815,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-29 58.8915411\RMSD=2.482e-09\Dipole=-3.057569,0.0014887,-2.6978936\Quadru pole=13.1067956,-18.9830556,5.87626,-0.0901842,17.8476963,0.0259108\PG =C01 [X(C8H8Br1O1)]\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 7 minutes 46.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 48.2 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 12 06:47:17 2024.