Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153781/Gau-20594.inp" -scrdir="/scratch/webmo-13362/153781/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20595. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 17-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------------------------------------- 2-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde ------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 Br 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 O 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.42479 B2 1.36793 B3 1.3783 B4 1.40879 B5 1.39993 B6 1.3882 B7 1.40631 B8 1.35227 B9 0.96853 B10 1.08115 B11 1.90919 B12 1.47752 B13 1.20743 B14 1.1121 B15 1.08289 B16 1.08721 B17 1.09317 B18 1.09317 A1 118.2089 A2 126.68209 A3 121.68767 A4 118.10179 A5 120.66229 A6 119.11298 A7 120.45289 A8 108.26981 A9 120.91374 A10 116.29195 A11 126.57848 A12 127.60503 A13 112.4286 A14 117.76734 A15 105.97378 A16 110.89552 A17 110.89552 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 0. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 180. D15 -61.15749 D16 61.15749 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.424791 3 6 0 1.205460 0.000000 2.071394 4 6 0 2.453514 0.000000 1.486524 5 6 0 3.632290 0.000000 2.257992 6 6 0 3.507807 0.000000 3.652376 7 6 0 2.255468 0.000000 4.251342 8 6 0 1.107264 0.000000 3.474270 9 8 0 -0.103465 0.000000 4.076570 10 1 0 -0.784952 0.000000 3.388359 11 1 0 2.154606 0.000000 5.327779 12 35 0 5.009246 0.000000 4.831658 13 6 0 4.892391 0.000000 1.486499 14 8 0 6.020243 0.000000 1.917590 15 1 0 4.717493 0.000000 0.388233 16 1 0 2.556099 0.000000 0.408509 17 1 0 -1.045234 0.000000 -0.299199 18 1 0 0.492668 0.894587 -0.389896 19 1 0 0.492668 -0.894587 -0.389896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424791 0.000000 3 C 2.396624 1.367929 0.000000 4 C 2.868708 2.454290 1.378300 0.000000 5 C 4.276922 3.726628 2.433994 1.408786 0.000000 6 C 5.064046 4.155339 2.792903 2.408827 1.399930 7 C 4.812592 3.616148 2.419646 2.771902 2.422619 8 C 3.646449 2.329463 1.406308 2.400734 2.802694 9 O 4.077883 2.653797 2.394580 3.639571 4.154888 10 H 3.478092 2.114651 2.386658 3.755614 4.559579 11 H 5.746961 4.458211 3.391890 3.852867 3.406926 12 Br 6.959703 6.057994 4.699771 4.209714 2.918864 13 C 5.113235 4.892780 3.733037 2.438878 1.477517 14 O 6.318265 6.040379 4.817239 3.592684 2.412093 15 H 4.733441 4.830030 3.894536 2.516316 2.161866 16 H 2.588537 2.750722 2.142292 1.082885 2.139807 17 H 1.087214 2.016099 3.268843 3.928109 5.330897 18 H 1.093173 2.082330 2.714095 2.857649 4.203431 19 H 1.093173 2.082330 2.714095 2.857649 4.203431 6 7 8 9 10 6 C 0.000000 7 C 1.388205 0.000000 8 C 2.407142 1.386439 0.000000 9 O 3.636101 2.365399 1.352268 0.000000 10 H 4.300871 3.160522 1.894165 0.968535 0.000000 11 H 2.153632 1.081152 2.128948 2.581552 3.521698 12 Br 1.909195 2.814260 4.131340 5.168169 5.971252 13 C 2.570622 3.820696 4.275328 5.627348 5.987429 14 O 3.053165 4.429438 5.153700 6.493150 6.962316 15 H 3.481088 4.580958 4.749461 6.070047 6.267189 16 H 3.380595 3.854574 3.390873 4.530779 4.476844 17 H 6.028692 5.621571 4.344228 4.475967 3.696732 18 H 5.121652 5.044685 4.013701 4.594016 4.087519 19 H 5.121652 5.044685 4.013701 4.594016 4.087519 11 12 13 14 15 11 H 0.000000 12 Br 2.897431 0.000000 13 C 4.717086 3.347200 0.000000 14 O 5.154856 3.084462 1.207431 0.000000 15 H 5.564846 4.452993 1.112105 2.009003 0.000000 16 H 4.935627 5.057883 2.572999 3.778573 2.161489 17 H 6.473164 7.936147 6.200332 7.405074 5.803584 18 H 6.021141 6.961637 4.866077 6.056308 4.388043 19 H 6.021141 6.961637 4.866077 6.056308 4.388043 16 17 18 19 16 H 0.000000 17 H 3.670212 0.000000 18 H 2.386522 1.781476 0.000000 19 H 2.386522 1.781476 1.789174 0.000000 Stoichiometry C8H7BrO3 Framework group CS[SG(C8H5BrO3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438965 -4.285661 0.000000 2 8 0 1.333111 -3.176367 0.000000 3 6 0 0.800364 -1.916442 0.000000 4 6 0 -0.538371 -1.588570 0.000000 5 6 0 -0.971982 -0.248175 0.000000 6 6 0 0.000000 0.759324 0.000000 7 6 0 1.350917 0.439737 0.000000 8 6 0 1.757209 -0.885835 0.000000 9 8 0 3.077822 -1.176713 0.000000 10 1 0 3.176509 -2.140207 0.000000 11 1 0 2.104977 1.214517 0.000000 12 35 0 -0.428896 2.619720 0.000000 13 6 0 -2.437214 -0.058041 0.000000 14 8 0 -3.044784 0.985389 0.000000 15 1 0 -2.990275 -1.022874 0.000000 16 1 0 -1.294762 -2.363497 0.000000 17 1 0 1.064983 -5.174557 0.000000 18 1 0 -0.189294 -4.280041 0.894587 19 1 0 -0.189294 -4.280041 -0.894587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608675 0.4040552 0.3065951 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 0.8588500000D+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 **** 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 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 13 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 **** 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 **** 19 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 303 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 277 symmetry adapted basis functions of A' symmetry. There are 115 symmetry adapted basis functions of A" symmetry. 392 basis functions, 618 primitive gaussians, 418 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 955.1156390592 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 392 RedAO= T EigKep= 1.02D-06 NBF= 277 115 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 277 115 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (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') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3109.02031830 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0016 ********************************************************************** 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') (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') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (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 -- -482.81742 -62.47154 -56.29156 -56.28757 -56.28717 Alpha occ. eigenvalues -- -19.19325 -19.18232 -19.12143 -10.26758 -10.26447 Alpha occ. eigenvalues -- -10.26199 -10.25412 -10.24947 -10.20938 -10.20649 Alpha occ. eigenvalues -- -10.19889 -8.68987 -6.52139 -6.50866 -6.50741 Alpha occ. eigenvalues -- -2.63172 -2.62819 -2.62730 -2.61709 -2.61708 Alpha occ. eigenvalues -- -1.11471 -1.08615 -1.05303 -0.89661 -0.82012 Alpha occ. eigenvalues -- -0.79385 -0.76746 -0.72160 -0.67123 -0.64392 Alpha occ. eigenvalues -- -0.60261 -0.57954 -0.53452 -0.52278 -0.50636 Alpha occ. eigenvalues -- -0.49321 -0.47668 -0.46148 -0.44906 -0.44125 Alpha occ. eigenvalues -- -0.43582 -0.41422 -0.40855 -0.38149 -0.37748 Alpha occ. eigenvalues -- -0.37690 -0.36358 -0.30879 -0.29794 -0.26679 Alpha occ. eigenvalues -- -0.25617 -0.24058 Alpha virt. eigenvalues -- -0.07358 -0.03534 -0.01694 -0.01577 -0.00729 Alpha virt. eigenvalues -- 0.01139 0.01813 0.01981 0.03401 0.03477 Alpha virt. eigenvalues -- 0.04019 0.05088 0.05456 0.06464 0.06531 Alpha virt. eigenvalues -- 0.07057 0.08273 0.08627 0.09528 0.10234 Alpha virt. eigenvalues -- 0.10297 0.10850 0.11022 0.11751 0.12153 Alpha virt. eigenvalues -- 0.13009 0.13794 0.14615 0.14753 0.15108 Alpha virt. eigenvalues -- 0.15659 0.16386 0.16659 0.17321 0.17764 Alpha virt. eigenvalues -- 0.18012 0.19011 0.19696 0.20647 0.20943 Alpha virt. eigenvalues -- 0.21001 0.21428 0.22015 0.22831 0.23265 Alpha virt. eigenvalues -- 0.23489 0.25031 0.25516 0.25660 0.26483 Alpha virt. eigenvalues -- 0.27223 0.27418 0.27998 0.28788 0.29352 Alpha virt. eigenvalues -- 0.30290 0.30784 0.31168 0.31681 0.33312 Alpha virt. eigenvalues -- 0.34237 0.34936 0.35995 0.36025 0.36511 Alpha virt. eigenvalues -- 0.36903 0.37251 0.37583 0.40320 0.40527 Alpha virt. eigenvalues -- 0.41671 0.43606 0.44007 0.44184 0.45511 Alpha virt. eigenvalues -- 0.47889 0.48833 0.50160 0.50218 0.50939 Alpha virt. eigenvalues -- 0.51825 0.52524 0.52642 0.53688 0.54705 Alpha virt. eigenvalues -- 0.56058 0.56577 0.57748 0.58938 0.59032 Alpha virt. eigenvalues -- 0.59293 0.60472 0.61199 0.62259 0.63499 Alpha virt. eigenvalues -- 0.64765 0.65480 0.65689 0.67146 0.68370 Alpha virt. eigenvalues -- 0.69613 0.70459 0.70594 0.71320 0.72142 Alpha virt. eigenvalues -- 0.72694 0.75421 0.77373 0.77407 0.79236 Alpha virt. eigenvalues -- 0.79681 0.81132 0.82390 0.83189 0.84083 Alpha virt. eigenvalues -- 0.85011 0.85548 0.86977 0.88206 0.90930 Alpha virt. eigenvalues -- 0.92979 0.94106 0.95323 0.96557 0.98134 Alpha virt. eigenvalues -- 0.99850 1.01680 1.01986 1.04162 1.04389 Alpha virt. eigenvalues -- 1.06878 1.07046 1.08724 1.09430 1.10546 Alpha virt. eigenvalues -- 1.10771 1.12202 1.12801 1.14548 1.17361 Alpha virt. eigenvalues -- 1.18301 1.18974 1.19783 1.21769 1.21951 Alpha virt. eigenvalues -- 1.23624 1.24700 1.26448 1.28069 1.31255 Alpha virt. eigenvalues -- 1.33154 1.33343 1.34654 1.35260 1.36158 Alpha virt. eigenvalues -- 1.37792 1.39773 1.41309 1.45507 1.49008 Alpha virt. eigenvalues -- 1.50059 1.54845 1.56042 1.56237 1.58078 Alpha virt. eigenvalues -- 1.62118 1.64865 1.65397 1.66943 1.68338 Alpha virt. eigenvalues -- 1.70453 1.73786 1.74446 1.78370 1.78514 Alpha virt. eigenvalues -- 1.80824 1.81247 1.82725 1.84100 1.85940 Alpha virt. eigenvalues -- 1.87236 1.88925 1.91915 1.92591 1.96239 Alpha virt. eigenvalues -- 1.98858 1.99906 2.01921 2.04707 2.05801 Alpha virt. eigenvalues -- 2.09889 2.11624 2.13070 2.14045 2.17671 Alpha virt. eigenvalues -- 2.20367 2.21816 2.23455 2.25697 2.28065 Alpha virt. eigenvalues -- 2.30655 2.32836 2.36669 2.37317 2.40269 Alpha virt. eigenvalues -- 2.42989 2.49949 2.53098 2.54456 2.58761 Alpha virt. eigenvalues -- 2.59755 2.61152 2.62404 2.65049 2.69081 Alpha virt. eigenvalues -- 2.70813 2.72360 2.72431 2.78736 2.82181 Alpha virt. eigenvalues -- 2.82567 2.85649 2.87106 2.87352 2.89050 Alpha virt. eigenvalues -- 2.90659 3.00429 3.03089 3.05871 3.05895 Alpha virt. eigenvalues -- 3.07994 3.09166 3.09925 3.15996 3.16011 Alpha virt. eigenvalues -- 3.18629 3.22293 3.25109 3.26651 3.27843 Alpha virt. eigenvalues -- 3.31926 3.33552 3.34392 3.36109 3.36683 Alpha virt. eigenvalues -- 3.40155 3.41623 3.42988 3.43685 3.45554 Alpha virt. eigenvalues -- 3.46725 3.48409 3.51184 3.55539 3.56234 Alpha virt. eigenvalues -- 3.57714 3.58784 3.60557 3.60858 3.62119 Alpha virt. eigenvalues -- 3.64663 3.67075 3.67268 3.70268 3.72780 Alpha virt. eigenvalues -- 3.76212 3.81928 3.84611 3.90644 3.94329 Alpha virt. eigenvalues -- 3.96057 3.98407 3.99812 4.04160 4.05663 Alpha virt. eigenvalues -- 4.07706 4.13506 4.14449 4.19771 4.22404 Alpha virt. eigenvalues -- 4.39418 4.47711 4.61213 4.75396 4.83382 Alpha virt. eigenvalues -- 4.96974 5.02945 5.04667 5.20692 5.25884 Alpha virt. eigenvalues -- 5.43114 5.59917 5.84212 6.00925 6.05579 Alpha virt. eigenvalues -- 6.20379 6.25203 6.28328 6.43571 6.45054 Alpha virt. eigenvalues -- 6.79431 6.81929 6.87779 6.89666 6.97137 Alpha virt. eigenvalues -- 7.01215 7.01418 7.02071 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0.00000 0.00000 0.00000 371 372 373 374 375 371 3S 0.02825 372 4PX 0.00000 0.00109 373 4PY 0.00000 0.00000 0.00109 374 4PZ 0.00000 0.00000 0.00000 0.00053 375 17 H 1S -0.00001 0.00000 0.00000 0.00000 0.08396 376 2S -0.00009 0.00000 0.00000 0.00000 0.08285 377 3S -0.00012 0.00000 -0.00001 0.00000 0.01216 378 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 379 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 380 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 381 18 H 1S 0.00005 0.00000 0.00000 0.00000 -0.00001 382 2S 0.00022 0.00000 0.00002 0.00001 -0.00062 383 3S 0.00007 0.00000 0.00003 0.00004 -0.00161 384 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 385 4PY 0.00003 0.00000 0.00000 0.00000 0.00003 386 4PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 387 19 H 1S 0.00005 0.00000 0.00000 0.00000 -0.00001 388 2S 0.00022 0.00000 0.00002 0.00001 -0.00062 389 3S 0.00007 0.00000 0.00003 0.00004 -0.00161 390 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 391 4PY 0.00003 0.00000 0.00000 0.00000 0.00003 392 4PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 376 377 378 379 380 376 2S 0.16552 377 3S 0.03760 0.01827 378 4PX 0.00000 0.00000 0.00058 379 4PY 0.00000 0.00000 0.00000 0.00116 380 4PZ 0.00000 0.00000 0.00000 0.00000 0.00032 381 18 H 1S -0.00069 -0.00185 0.00002 -0.00001 0.00003 382 2S -0.00477 -0.00689 0.00011 -0.00011 0.00033 383 3S -0.00615 -0.00377 -0.00005 -0.00012 0.00015 384 4PX 0.00020 0.00000 0.00001 0.00001 0.00002 385 4PY 0.00027 0.00009 0.00001 0.00001 0.00000 386 4PZ -0.00014 -0.00014 0.00001 0.00000 0.00000 387 19 H 1S -0.00069 -0.00185 0.00002 -0.00001 0.00003 388 2S -0.00477 -0.00689 0.00011 -0.00011 0.00033 389 3S -0.00615 -0.00377 -0.00005 -0.00012 0.00015 390 4PX 0.00020 0.00000 0.00001 0.00001 0.00002 391 4PY 0.00027 0.00009 0.00001 0.00001 0.00000 392 4PZ -0.00014 -0.00014 0.00001 0.00000 0.00000 381 382 383 384 385 381 18 H 1S 0.08348 382 2S 0.08196 0.16273 383 3S 0.01366 0.04229 0.03220 384 4PX 0.00000 0.00000 0.00000 0.00068 385 4PY 0.00000 0.00000 0.00000 0.00000 0.00019 386 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 387 19 H 1S -0.00001 -0.00074 -0.00290 0.00000 0.00000 388 2S -0.00074 -0.00553 -0.01144 0.00000 0.00000 389 3S -0.00290 -0.01144 -0.01121 0.00000 0.00000 390 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 391 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 392 4PZ 0.00004 0.00028 -0.00017 0.00000 0.00000 386 387 388 389 390 386 4PZ 0.00109 387 19 H 1S 0.00004 0.08348 388 2S 0.00028 0.08196 0.16273 389 3S -0.00017 0.01366 0.04229 0.03220 390 4PX 0.00000 0.00000 0.00000 0.00000 0.00068 391 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 392 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 391 392 391 4PY 0.00019 392 4PZ 0.00000 0.00109 Gross orbital populations: 1 1 1 C 1S 1.10331 2 2S 0.88526 3 2PX 0.21358 4 2PY 0.19222 5 2PZ 0.23723 6 3S 0.75755 7 3PX 0.47054 8 3PY 0.42741 9 3PZ 0.51832 10 4S 0.41056 11 4PX 0.24669 12 4PY 0.18975 13 4PZ 0.31591 14 5S 0.05582 15 5PX 0.00783 16 5PY 0.00388 17 5PZ 0.00901 18 6D 0 0.00372 19 6D+1 0.00517 20 6D-1 0.00138 21 6D+2 0.00259 22 6D-2 0.00654 23 7D 0 0.00585 24 7D+1 0.01974 25 7D-1 0.01444 26 7D+2 0.01883 27 7D-2 0.01279 28 2 O 1S 1.08388 29 2S 0.90888 30 2PX 0.33276 31 2PY 0.26172 32 2PZ 0.38491 33 3S 0.98151 34 3PX 0.69370 35 3PY 0.59448 36 3PZ 0.77790 37 4S 0.93194 38 4PX 0.54681 39 4PY 0.37503 40 4PZ 0.61246 41 5S 0.05240 42 5PX 0.01079 43 5PY -0.01544 44 5PZ 0.00014 45 6D 0 0.00035 46 6D+1 0.00019 47 6D-1 0.00025 48 6D+2 0.00043 49 6D-2 0.00108 50 7D 0 0.00408 51 7D+1 0.00390 52 7D-1 0.00793 53 7D+2 0.00791 54 7D-2 0.01469 55 3 C 1S 1.10333 56 2S 0.88491 57 2PX 0.25095 58 2PY 0.19749 59 2PZ 0.19648 60 3S 0.77088 61 3PX 0.54207 62 3PY 0.44604 63 3PZ 0.47230 64 4S 0.27414 65 4PX 0.03603 66 4PY -0.11909 67 4PZ 0.31053 68 5S 0.01928 69 5PX 0.18572 70 5PY -0.13877 71 5PZ 0.01604 72 6D 0 0.00245 73 6D+1 0.00237 74 6D-1 0.00419 75 6D+2 0.00772 76 6D-2 0.00961 77 7D 0 0.00378 78 7D+1 0.03310 79 7D-1 0.03851 80 7D+2 0.05390 81 7D-2 0.04768 82 4 C 1S 1.10324 83 2S 0.88493 84 2PX 0.23960 85 2PY 0.23746 86 2PZ 0.18074 87 3S 0.77206 88 3PX 0.51604 89 3PY 0.52006 90 3PZ 0.43425 91 4S 0.41940 92 4PX 0.19115 93 4PY 0.24262 94 4PZ 0.37126 95 5S 0.20632 96 5PX 0.14909 97 5PY 0.29962 98 5PZ 0.04166 99 6D 0 0.00172 100 6D+1 0.00170 101 6D-1 0.00129 102 6D+2 0.00518 103 6D-2 0.00497 104 7D 0 0.00447 105 7D+1 0.02111 106 7D-1 0.01725 107 7D+2 0.01185 108 7D-2 0.03241 109 5 C 1S 1.10324 110 2S 0.88512 111 2PX 0.23244 112 2PY 0.23237 113 2PZ 0.18777 114 3S 0.77404 115 3PX 0.53378 116 3PY 0.52786 117 3PZ 0.46306 118 4S 0.30400 119 4PX 0.11017 120 4PY 0.11661 121 4PZ 0.32256 122 5S -0.69202 123 5PX -0.13790 124 5PY 0.37170 125 5PZ -0.01611 126 6D 0 0.00179 127 6D+1 0.00100 128 6D-1 0.00195 129 6D+2 0.00561 130 6D-2 0.00597 131 7D 0 0.00439 132 7D+1 0.02040 133 7D-1 0.03006 134 7D+2 0.05889 135 7D-2 0.02414 136 6 C 1S 1.10352 137 2S 0.88481 138 2PX 0.24843 139 2PY 0.18797 140 2PZ 0.18466 141 3S 0.76986 142 3PX 0.54105 143 3PY 0.46040 144 3PZ 0.44908 145 4S 0.57683 146 4PX 0.12081 147 4PY 0.03399 148 4PZ 0.31941 149 5S -0.21817 150 5PX -0.43131 151 5PY 0.12553 152 5PZ -0.01635 153 6D 0 0.00146 154 6D+1 0.00219 155 6D-1 0.00150 156 6D+2 0.00498 157 6D-2 0.00577 158 7D 0 0.00812 159 7D+1 0.03259 160 7D-1 0.02764 161 7D+2 0.06973 162 7D-2 0.04921 163 7 C 1S 1.10319 164 2S 0.88513 165 2PX 0.23847 166 2PY 0.23769 167 2PZ 0.18523 168 3S 0.77360 169 3PX 0.52594 170 3PY 0.51593 171 3PZ 0.44723 172 4S 0.39109 173 4PX 0.19735 174 4PY 0.22330 175 4PZ 0.35935 176 5S 0.05063 177 5PX -0.12575 178 5PY 0.02604 179 5PZ 0.02090 180 6D 0 0.00180 181 6D+1 0.00136 182 6D-1 0.00131 183 6D+2 0.00560 184 6D-2 0.00480 185 7D 0 0.00148 186 7D+1 0.01781 187 7D-1 0.01603 188 7D+2 0.00941 189 7D-2 0.05709 190 8 C 1S 1.10340 191 2S 0.88496 192 2PX 0.20144 193 2PY 0.25624 194 2PZ 0.18103 195 3S 0.77864 196 3PX 0.44761 197 3PY 0.55238 198 3PZ 0.44167 199 4S 0.29667 200 4PX -0.10636 201 4PY 0.10345 202 4PZ 0.28342 203 5S 0.12915 204 5PX 0.08396 205 5PY 0.01376 206 5PZ 0.02797 207 6D 0 0.00248 208 6D+1 0.00495 209 6D-1 0.00216 210 6D+2 0.00867 211 6D-2 0.00894 212 7D 0 0.00421 213 7D+1 0.04525 214 7D-1 0.03122 215 7D+2 0.04037 216 7D-2 0.06331 217 9 O 1S 1.08387 218 2S 0.90899 219 2PX 0.29849 220 2PY 0.30695 221 2PZ 0.37556 222 3S 0.99507 223 3PX 0.64670 224 3PY 0.64904 225 3PZ 0.76203 226 4S 0.86750 227 4PX 0.44190 228 4PY 0.42133 229 4PZ 0.62133 230 5S 0.01293 231 5PX -0.00318 232 5PY -0.00296 233 5PZ 0.03191 234 6D 0 0.00045 235 6D+1 0.00028 236 6D-1 0.00007 237 6D+2 0.00153 238 6D-2 0.00023 239 7D 0 0.00311 240 7D+1 0.00724 241 7D-1 0.00100 242 7D+2 0.01292 243 7D-2 0.00378 244 10 H 1S 0.26293 245 2S 0.34152 246 3S 0.02045 247 4PX 0.01240 248 4PY 0.03144 249 4PZ 0.01832 250 11 H 1S 0.27694 251 2S 0.50535 252 3S 0.05508 253 4PX 0.01084 254 4PY 0.01105 255 4PZ 0.00648 256 12 Br 1S 0.74784 257 2S 1.21095 258 3S 1.18976 259 4S 0.79284 260 5S 1.01377 261 6S 1.00964 262 7S 1.32073 263 8S 0.66688 264 9S 0.02025 265 9PX 0.02722 266 9PY 0.01136 267 9PZ 0.02363 268 10PX 0.15853 269 10PY 0.15796 270 10PZ 0.15848 271 11PX 1.83186 272 11PY 1.83212 273 11PZ 1.83191 274 12PX 1.61348 275 12PY 1.59170 276 12PZ 1.61165 277 13PX 0.35277 278 13PY 0.37294 279 13PZ 0.35595 280 14PX 0.34260 281 14PY 0.24688 282 14PZ 0.32789 283 15PX 1.05698 284 15PY 0.67790 285 15PZ 1.04700 286 16PX 0.57488 287 16PY 0.23102 288 16PZ 0.56679 289 17D 0 1.55068 290 17D+1 1.55144 291 17D-1 1.55001 292 17D+2 1.54993 293 17D-2 1.54947 294 18D 0 0.40014 295 18D+1 0.39767 296 18D-1 0.39941 297 18D+2 0.40183 298 18D-2 0.40206 299 19D 0 0.04514 300 19D+1 0.04636 301 19D-1 0.04741 302 19D+2 0.04643 303 19D-2 0.04415 304 20D 0 0.01006 305 20D+1 0.00639 306 20D-1 0.02122 307 20D+2 0.01541 308 20D-2 0.01602 309 13 C 1S 1.10364 310 2S 0.88463 311 2PX 0.23282 312 2PY 0.24711 313 2PZ 0.14702 314 3S 0.79478 315 3PX 0.51124 316 3PY 0.48199 317 3PZ 0.35236 318 4S 0.29960 319 4PX 0.13300 320 4PY 0.08264 321 4PZ 0.24482 322 5S 0.12270 323 5PX -0.00847 324 5PY -0.00244 325 5PZ 0.03053 326 6D 0 0.00263 327 6D+1 0.00256 328 6D-1 0.00385 329 6D+2 0.01380 330 6D-2 0.01126 331 7D 0 0.00256 332 7D+1 0.02849 333 7D-1 0.01704 334 7D+2 0.06944 335 7D-2 0.05066 336 14 O 1S 1.08396 337 2S 0.90899 338 2PX 0.36918 339 2PY 0.33474 340 2PZ 0.26387 341 3S 1.01987 342 3PX 0.74761 343 3PY 0.68975 344 3PZ 0.56357 345 4S 0.90521 346 4PX 0.53522 347 4PY 0.39213 348 4PZ 0.47095 349 5S 0.03002 350 5PX 0.00208 351 5PY 0.00057 352 5PZ 0.01071 353 6D 0 0.00050 354 6D+1 0.00019 355 6D-1 0.00056 356 6D+2 0.00084 357 6D-2 0.00135 358 7D 0 0.00185 359 7D+1 0.00355 360 7D-1 0.01008 361 7D+2 0.00704 362 7D-2 0.00670 363 15 H 1S 0.27873 364 2S 0.52046 365 3S 0.10475 366 4PX 0.00715 367 4PY 0.01342 368 4PZ 0.00334 369 16 H 1S 0.27896 370 2S 0.52021 371 3S 0.07471 372 4PX 0.01102 373 4PY 0.01123 374 4PZ 0.00672 375 17 H 1S 0.28200 376 2S 0.48844 377 3S 0.06046 378 4PX 0.00714 379 4PY 0.01098 380 4PZ 0.00516 381 18 H 1S 0.28086 382 2S 0.48913 383 3S 0.06274 384 4PX 0.00799 385 4PY 0.00328 386 4PZ 0.01207 387 19 H 1S 0.28086 388 2S 0.48913 389 3S 0.06274 390 4PX 0.00799 391 4PY 0.00328 392 4PZ 0.01207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831336 0.222750 -0.007477 -0.044159 -0.194453 0.005417 2 O 0.222750 8.606045 0.284590 0.206291 0.001479 -0.015960 3 C -0.007477 0.284590 10.213502 -0.169166 -1.166242 -1.574669 4 C -0.044159 0.206291 -0.169166 20.123855 -7.380324 -1.318527 5 C -0.194453 0.001479 -1.166242 -7.380324 15.295713 -0.029194 6 C 0.005417 -0.015960 -1.574669 -1.318527 -0.029194 11.055917 7 C 0.003277 0.023892 -0.530081 -4.420982 1.257387 -1.878537 8 C 0.082340 -0.624259 -0.975680 -0.588737 -1.563780 0.544922 9 O 0.002498 -0.008853 0.064488 -0.006442 0.007780 -0.072322 10 H 0.002011 0.033300 -0.145465 -0.031164 -0.004136 0.009588 11 H 0.000034 -0.000924 0.048426 -0.042259 0.008125 -0.089798 12 Br 0.000993 -0.000922 0.031648 0.220642 -0.028026 -0.186183 13 C -0.009903 -0.011852 -0.525959 -0.573285 -0.511479 -0.433290 14 O -0.000552 -0.000084 0.050226 -0.005624 0.224567 -0.309031 15 H 0.003187 -0.000145 0.140938 0.467577 -0.423419 -0.157442 16 H 0.000790 -0.011384 -0.071379 0.485497 -0.036832 -0.006366 17 H 0.401821 -0.045609 0.011785 -0.009012 -0.000305 -0.000731 18 H 0.418015 -0.041846 -0.013912 -0.001360 0.008018 -0.000035 19 H 0.418015 -0.041846 -0.013912 -0.001360 0.008018 -0.000035 7 8 9 10 11 12 1 C 0.003277 0.082340 0.002498 0.002011 0.000034 0.000993 2 O 0.023892 -0.624259 -0.008853 0.033300 -0.000924 -0.000922 3 C -0.530081 -0.975680 0.064488 -0.145465 0.048426 0.031648 4 C -4.420982 -0.588737 -0.006442 -0.031164 -0.042259 0.220642 5 C 1.257387 -1.563780 0.007780 -0.004136 0.008125 -0.028026 6 C -1.878537 0.544922 -0.072322 0.009588 -0.089798 -0.186183 7 C 11.728796 -1.156653 -0.194885 0.075522 0.495004 0.117918 8 C -1.156653 9.891181 0.276667 0.079046 -0.074851 0.066101 9 O -0.194885 0.276667 8.106281 0.271986 -0.000099 -0.001117 10 H 0.075522 0.079046 0.271986 0.395686 0.000239 0.000097 11 H 0.495004 -0.074851 -0.000099 0.000239 0.532954 -0.003637 12 Br 0.117918 0.066101 -0.001117 0.000097 -0.003637 34.906452 13 C 0.724108 -0.033683 0.002111 0.000199 -0.007910 -0.055828 14 O -0.029808 -0.013616 -0.000035 0.000002 0.000315 -0.042771 15 H -0.040733 0.010180 -0.000042 0.000001 0.000045 0.002046 16 H -0.005986 -0.040223 -0.000158 -0.000076 0.000070 -0.000010 17 H 0.001706 0.010570 0.000016 0.000217 -0.000001 -0.000007 18 H 0.001038 0.000716 0.000103 -0.000003 -0.000002 0.000005 19 H 0.001038 0.000716 0.000103 -0.000003 -0.000002 0.000005 13 14 15 16 17 18 1 C -0.009903 -0.000552 0.003187 0.000790 0.401821 0.418015 2 O -0.011852 -0.000084 -0.000145 -0.011384 -0.045609 -0.041846 3 C -0.525959 0.050226 0.140938 -0.071379 0.011785 -0.013912 4 C -0.573285 -0.005624 0.467577 0.485497 -0.009012 -0.001360 5 C -0.511479 0.224567 -0.423419 -0.036832 -0.000305 0.008018 6 C -0.433290 -0.309031 -0.157442 -0.006366 -0.000731 -0.000035 7 C 0.724108 -0.029808 -0.040733 -0.005986 0.001706 0.001038 8 C -0.033683 -0.013616 0.010180 -0.040223 0.010570 0.000716 9 O 0.002111 -0.000035 -0.000042 -0.000158 0.000016 0.000103 10 H 0.000199 0.000002 0.000001 -0.000076 0.000217 -0.000003 11 H -0.007910 0.000315 0.000045 0.000070 -0.000001 -0.000002 12 Br -0.055828 -0.042771 0.002046 -0.000010 -0.000007 0.000005 13 C 6.549384 0.419014 0.317590 0.008400 -0.000009 0.001315 14 O 0.419014 8.135882 -0.067481 0.000121 0.000000 -0.000006 15 H 0.317590 -0.067481 0.663322 0.012183 0.000001 0.000026 16 H 0.008400 0.000121 0.012183 0.568290 -0.000029 -0.000022 17 H -0.000009 0.000000 0.000001 -0.000029 0.535030 -0.025627 18 H 0.001315 -0.000006 0.000026 -0.000022 -0.025627 0.556200 19 H 0.001315 -0.000006 0.000026 -0.000022 -0.025627 -0.046553 19 1 C 0.418015 2 O -0.041846 3 C -0.013912 4 C -0.001360 5 C 0.008018 6 C -0.000035 7 C 0.001038 8 C 0.000716 9 O 0.000103 10 H -0.000003 11 H -0.000002 12 Br 0.000005 13 C 0.001315 14 O -0.000006 15 H 0.000026 16 H -0.000022 17 H -0.025627 18 H -0.046553 19 H 0.556200 Mulliken charges: 1 1 C -0.135941 2 O -0.574666 3 C 0.348339 4 C -0.911459 5 C 0.527104 6 C 0.456276 7 C -0.172021 8 C 0.109043 9 O -0.448079 10 H 0.312953 11 H 0.134269 12 Br -0.027405 13 C 0.139760 14 O -0.361113 15 H 0.072139 16 H 0.097135 17 H 0.145809 18 H 0.143929 19 H 0.143929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.297726 2 O -0.574666 3 C 0.348339 4 C -0.814324 5 C 0.527104 6 C 0.456276 7 C -0.037752 8 C 0.109043 9 O -0.135127 12 Br -0.027405 13 C 0.211899 14 O -0.361113 Electronic spatial extent (au): = 3210.5567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9283 Y= -6.0864 Z= 0.0000 Tot= 6.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.6355 YY= -66.0137 ZZ= -83.5687 XY= 4.9002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5629 YY= 14.0590 ZZ= -3.4961 XY= 4.9002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3732 YYY= -7.8206 ZZZ= 0.0000 XYY= 12.0301 XXY= -6.5502 XXZ= 0.0000 XZZ= -4.1583 YZZ= 22.0008 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1434.4481 YYYY= -1969.2308 ZZZZ= -98.1629 XXXY= 314.7802 XXXZ= 0.0000 YYYX= 232.1632 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -578.1655 XXZZ= -236.4903 YYZZ= -417.1084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 97.6653 N-N= 9.551156390592D+02 E-N=-9.313788678009D+03 KE= 3.104182934058D+03 Symmetry A' KE= 2.706188665742D+03 Symmetry A" KE= 3.979942683162D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.817425 595.073740 2 O -62.471536 116.676865 3 O -56.291555 116.511267 4 O -56.287570 116.520519 5 O -56.287169 116.519647 6 O -19.193253 29.126688 7 O -19.182321 29.127217 8 O -19.121434 29.127348 9 O -10.267585 15.954620 10 O -10.264468 15.955140 11 O -10.261994 15.953994 12 O -10.254121 15.957672 13 O -10.249471 15.956495 14 O -10.209380 15.950320 15 O -10.206489 15.952652 16 O -10.198894 15.950763 17 O -8.689869 28.028630 18 O -6.521392 25.954145 19 O -6.508660 25.986832 20 O -6.507406 25.990193 21 O -2.631721 21.466265 22 O -2.628189 21.492964 23 O -2.627296 21.487974 24 O -2.617087 21.518684 25 O -2.617078 21.521767 26 O -1.114713 2.479366 27 O -1.086149 2.672814 28 O -1.053034 2.715263 29 O -0.896611 1.677141 30 O -0.820119 2.486533 31 O -0.793848 1.732261 32 O -0.767462 2.304676 33 O -0.721599 2.109470 34 O -0.671227 1.950553 35 O -0.643920 1.495256 36 O -0.602609 1.768231 37 O -0.579541 1.820101 38 O -0.534517 1.770147 39 O -0.522776 1.796115 40 O -0.506355 1.306320 41 O -0.493210 1.602677 42 O -0.476679 1.437388 43 O -0.461481 1.620742 44 O -0.449057 1.326309 45 O -0.441246 2.311248 46 O -0.435819 1.730443 47 O -0.414222 1.577201 48 O -0.408555 2.196239 49 O -0.381495 2.085267 50 O -0.377479 1.847685 51 O -0.376896 2.084885 52 O -0.363582 1.683863 53 O -0.308786 2.073928 54 O -0.297939 2.516877 55 O -0.266794 1.738279 56 O -0.256174 2.490320 57 O -0.240579 1.921467 58 V -0.073584 1.785291 59 V -0.035344 1.391711 60 V -0.016943 1.390152 61 V -0.015774 0.702750 62 V -0.007287 0.992028 63 V 0.011389 0.289531 64 V 0.018130 1.088023 65 V 0.019813 0.412888 66 V 0.034009 0.727218 67 V 0.034765 0.408689 68 V 0.040189 0.357125 69 V 0.050876 0.445127 70 V 0.054564 0.339256 71 V 0.064637 0.536795 72 V 0.065315 0.594849 73 V 0.070571 0.340277 74 V 0.082728 0.430609 75 V 0.086271 0.331523 76 V 0.095283 0.599586 77 V 0.102339 0.332460 78 V 0.102970 0.509426 79 V 0.108500 1.288087 80 V 0.110220 0.536415 81 V 0.117514 0.499091 82 V 0.121528 0.389079 83 V 0.130094 0.371527 84 V 0.137935 0.504153 85 V 0.146150 1.536146 86 V 0.147535 0.799507 87 V 0.151082 0.455058 88 V 0.156585 0.444060 89 V 0.163858 0.801431 90 V 0.166590 0.913360 91 V 0.173211 1.322265 92 V 0.177641 0.777457 93 V 0.180116 0.702215 94 V 0.190108 0.932738 95 V 0.196964 0.834558 96 V 0.206471 1.197403 97 V 0.209425 0.629616 98 V 0.210007 0.564955 99 V 0.214277 1.085607 100 V 0.220150 0.775175 101 V 0.228310 0.616991 102 V 0.232649 0.959220 103 V 0.234894 0.670021 104 V 0.250312 0.846599 105 V 0.255162 0.873650 106 V 0.256604 0.921654 107 V 0.264833 1.348888 108 V 0.272226 0.806921 109 V 0.274177 1.109594 110 V 0.279982 0.882793 111 V 0.287883 0.946063 112 V 0.293517 0.793135 113 V 0.302899 0.763860 114 V 0.307843 1.186118 115 V 0.311676 1.458503 116 V 0.316808 1.003245 117 V 0.333123 1.294543 118 V 0.342374 1.284473 119 V 0.349356 0.844826 120 V 0.359946 1.722669 121 V 0.360246 1.583706 122 V 0.365110 1.109859 123 V 0.369031 1.184517 124 V 0.372506 1.538641 125 V 0.375830 1.220203 126 V 0.403200 0.887537 127 V 0.405268 1.357499 128 V 0.416706 1.883111 129 V 0.436060 1.282406 130 V 0.440069 1.719879 131 V 0.441845 1.765133 132 V 0.455112 1.634680 133 V 0.478892 1.601453 134 V 0.488335 1.768763 135 V 0.501600 1.742419 136 V 0.502180 1.424709 137 V 0.509394 1.639880 138 V 0.518246 1.407782 139 V 0.525244 1.302261 140 V 0.526422 1.573162 141 V 0.536882 1.328906 142 V 0.547050 1.688518 143 V 0.560576 2.184806 144 V 0.565773 1.615641 145 V 0.577482 1.397069 146 V 0.589381 1.408235 147 V 0.590321 1.738138 148 V 0.592931 1.729044 149 V 0.604721 1.993255 150 V 0.611990 1.457633 151 V 0.622595 1.897579 152 V 0.634990 1.809926 153 V 0.647649 1.898311 154 V 0.654800 1.526594 155 V 0.656890 1.955638 156 V 0.671464 2.262053 157 V 0.683704 2.117324 158 V 0.696131 1.438962 159 V 0.704587 2.101985 160 V 0.705942 1.541184 161 V 0.713204 2.088886 162 V 0.721417 1.934546 163 V 0.726945 1.436071 164 V 0.754213 1.970646 165 V 0.773729 2.104413 166 V 0.774073 2.144996 167 V 0.792364 1.524857 168 V 0.796811 1.917988 169 V 0.811319 2.122264 170 V 0.823900 1.832023 171 V 0.831893 2.018840 172 V 0.840826 1.639166 173 V 0.850111 1.730961 174 V 0.855481 1.673507 175 V 0.869767 2.152810 176 V 0.882063 1.829321 177 V 0.909302 2.022316 178 V 0.929792 1.749084 179 V 0.941062 2.103046 180 V 0.953227 1.809541 181 V 0.965569 1.822153 182 V 0.981341 2.304727 183 V 0.998505 2.410315 184 V 1.016799 1.674601 185 V 1.019864 1.891453 186 V 1.041618 1.837710 187 V 1.043894 1.850862 188 V 1.068776 2.235456 189 V 1.070456 1.955199 190 V 1.087239 2.162504 191 V 1.094303 2.005348 192 V 1.105455 2.009049 193 V 1.107715 2.322753 194 V 1.122021 2.042269 195 V 1.128012 2.317531 196 V 1.145482 2.490053 197 V 1.173609 2.125395 198 V 1.183012 2.078572 199 V 1.189735 2.511772 200 V 1.197831 2.455274 201 V 1.217689 2.039965 202 V 1.219507 2.244410 203 V 1.236240 2.296510 204 V 1.246998 2.151660 205 V 1.264483 2.651503 206 V 1.280694 2.606677 207 V 1.312547 2.552429 208 V 1.331543 2.568808 209 V 1.333425 2.157395 210 V 1.346542 2.463885 211 V 1.352603 2.228238 212 V 1.361584 2.635038 213 V 1.377916 2.692593 214 V 1.397731 2.815074 215 V 1.413090 2.109673 216 V 1.455070 3.063039 217 V 1.490078 2.866768 218 V 1.500589 2.282183 219 V 1.548448 2.928424 220 V 1.560416 2.451914 221 V 1.562373 3.183596 222 V 1.580777 3.311956 223 V 1.621181 3.059859 224 V 1.648654 2.417419 225 V 1.653968 3.230100 226 V 1.669432 3.325216 227 V 1.683376 4.015727 228 V 1.704528 3.517984 229 V 1.737858 3.166941 230 V 1.744457 2.675300 231 V 1.783704 3.326790 232 V 1.785140 3.182947 233 V 1.808240 2.973120 234 V 1.812468 3.101203 235 V 1.827255 3.130695 236 V 1.840997 6.260250 237 V 1.859405 2.979467 238 V 1.872364 3.262453 239 V 1.889252 5.990036 240 V 1.919153 3.012033 241 V 1.925913 4.356068 242 V 1.962388 4.592286 243 V 1.988582 3.206652 244 V 1.999060 4.968173 245 V 2.019214 5.818186 246 V 2.047075 3.769247 247 V 2.058010 3.630569 248 V 2.098888 3.351126 249 V 2.116244 4.736926 250 V 2.130704 3.787668 251 V 2.140454 3.919410 252 V 2.176711 3.939926 253 V 2.203673 3.286602 254 V 2.218158 4.456035 255 V 2.234548 6.147790 256 V 2.256974 4.734142 257 V 2.280648 4.854552 258 V 2.306548 4.396856 259 V 2.328363 4.912347 260 V 2.366688 3.147389 261 V 2.373172 5.045403 262 V 2.402687 4.702193 263 V 2.429891 4.214431 264 V 2.499490 4.211323 265 V 2.530979 3.687345 266 V 2.544560 4.378874 267 V 2.587608 4.226044 268 V 2.597549 5.440248 269 V 2.611524 4.382699 270 V 2.624039 4.836466 271 V 2.650491 4.184366 272 V 2.690805 4.151812 273 V 2.708127 4.369220 274 V 2.723597 4.390687 275 V 2.724313 6.154343 276 V 2.787356 4.345115 277 V 2.821807 4.613760 278 V 2.825671 6.230189 279 V 2.856489 6.216089 280 V 2.871064 5.172063 281 V 2.873516 4.837206 282 V 2.890498 6.200934 283 V 2.906587 6.231901 284 V 3.004290 4.995626 285 V 3.030894 5.066521 286 V 3.058714 4.826182 287 V 3.058953 5.740034 288 V 3.079943 5.544340 289 V 3.091658 5.563743 290 V 3.099254 6.154870 291 V 3.159964 5.495121 292 V 3.160114 5.501475 293 V 3.186287 5.586103 294 V 3.222934 5.859504 295 V 3.251087 5.065901 296 V 3.266510 5.973584 297 V 3.278428 5.039863 298 V 3.319262 5.125630 299 V 3.335519 5.866156 300 V 3.343924 5.037594 301 V 3.361094 6.088645 302 V 3.366828 5.094744 303 V 3.401551 5.071672 304 V 3.416227 5.808459 305 V 3.429877 6.271927 306 V 3.436847 5.780717 307 V 3.455543 5.226513 308 V 3.467251 6.032478 309 V 3.484094 6.409912 310 V 3.511839 6.143372 311 V 3.555394 5.328388 312 V 3.562335 6.335829 313 V 3.577140 5.364970 314 V 3.587836 6.241540 315 V 3.605572 6.462035 316 V 3.608576 5.350910 317 V 3.621195 5.389627 318 V 3.646632 6.346030 319 V 3.670752 5.429227 320 V 3.672679 6.539200 321 V 3.702675 6.420304 322 V 3.727803 6.283982 323 V 3.762117 5.564146 324 V 3.819276 6.208853 325 V 3.846108 6.160453 326 V 3.906443 6.036995 327 V 3.943290 6.745931 328 V 3.960566 6.520092 329 V 3.984073 6.604026 330 V 3.998117 6.291861 331 V 4.041603 6.427792 332 V 4.056633 6.299709 333 V 4.077065 6.470439 334 V 4.135061 6.201852 335 V 4.144493 6.212572 336 V 4.197712 6.548646 337 V 4.224038 6.493742 338 V 4.394175 6.710105 339 V 4.477111 7.226888 340 V 4.612126 7.422685 341 V 4.753961 7.775404 342 V 4.833821 8.236977 343 V 4.969742 11.786291 344 V 5.029452 11.830793 345 V 5.046666 11.791790 346 V 5.206918 9.628290 347 V 5.258841 10.698915 348 V 5.431136 11.851768 349 V 5.599172 11.830363 350 V 5.842118 12.143061 351 V 6.009255 12.305750 352 V 6.055786 12.448256 353 V 6.203794 20.501055 354 V 6.252034 20.524033 355 V 6.283283 20.327306 356 V 6.435708 20.546563 357 V 6.450537 22.046827 358 V 6.794312 10.220236 359 V 6.819288 10.276911 360 V 6.877790 10.994000 361 V 6.896659 10.366678 362 V 6.971370 10.426107 363 V 7.012151 16.795074 364 V 7.014184 10.461031 365 V 7.020708 21.081496 366 V 7.023274 10.461717 367 V 7.061123 11.341534 368 V 7.237671 10.714661 369 V 7.251584 10.700682 370 V 7.286304 10.771521 371 V 7.333388 10.892469 372 V 7.440288 10.947543 373 V 7.509407 11.051387 374 V 7.572060 30.987516 375 V 7.734607 31.051394 376 V 7.928253 31.191318 377 V 23.659465 60.273158 378 V 23.947809 60.333025 379 V 23.975065 60.386094 380 V 24.030176 60.397616 381 V 24.067078 60.405663 382 V 24.141228 60.476094 383 V 24.152197 60.493159 384 V 24.181003 60.476208 385 V 48.138356 178.555992 386 V 49.967004 123.685548 387 V 50.011325 123.685102 388 V 50.045858 123.672708 389 V 289.779094 757.828621 390 V 289.940181 757.959202 391 V 290.148275 758.134468 392 V 1020.982531 2598.789985 Total kinetic energy from orbitals= 3.104182934058D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/153781/Gau-20595.EIn" output file "/scratch/webmo-13362/153781/Gau-20595.EOu" message file "/scratch/webmo-13362/153781/Gau-20595.EMs" fchk file "/scratch/webmo-13362/153781/Gau-20595.EFC" mat. el file "/scratch/webmo-13362/153781/Gau-20595.EUF" Writing Wrt12E file "/scratch/webmo-13362/153781/Gau-20595.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 77028 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: 2-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde Interatomic linear dependence detected; s-type subshell on C 4 discarded FIXDM: density matrix trace differs from integer value by -0.00002e; fixed NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.25399 2 C 1 s Val( 2s) 1.08980 -0.23495 3 C 1 s Ryd( 3s) 0.00193 0.91382 4 C 1 s Ryd( 4s) 0.00003 8.53220 5 C 1 s Ryd( 5s) 0.00001 13.93014 6 C 1 px Val( 2p) 1.01776 -0.12197 7 C 1 px Ryd( 3p) 0.00307 0.72620 8 C 1 px Ryd( 4p) 0.00011 1.55124 9 C 1 px Ryd( 5p) 0.00005 1.76484 10 C 1 py Val( 2p) 0.89520 -0.11601 11 C 1 py Ryd( 3p) 0.00220 0.87750 12 C 1 py Ryd( 4p) 0.00018 2.22859 13 C 1 py Ryd( 5p) 0.00008 2.00798 14 C 1 pz Val( 2p) 1.18654 -0.14182 15 C 1 pz Ryd( 3p) 0.00031 0.65165 16 C 1 pz Ryd( 4p) 0.00008 1.49089 17 C 1 pz Ryd( 5p) 0.00002 1.70033 18 C 1 dxy Ryd( 3d) 0.00169 2.31731 19 C 1 dxy Ryd( 4d) 0.00006 3.00543 20 C 1 dxz Ryd( 3d) 0.00171 2.11049 21 C 1 dxz Ryd( 4d) 0.00002 2.75832 22 C 1 dyz Ryd( 3d) 0.00067 1.67072 23 C 1 dyz Ryd( 4d) 0.00004 2.53132 24 C 1 dx2y2 Ryd( 3d) 0.00095 1.86555 25 C 1 dx2y2 Ryd( 4d) 0.00008 2.81805 26 C 1 dz2 Ryd( 3d) 0.00112 2.11485 27 C 1 dz2 Ryd( 4d) 0.00003 2.90955 28 O 2 s Cor( 1s) 1.99999 -19.19317 29 O 2 s Val( 2s) 1.59455 -0.74860 30 O 2 s Ryd( 3s) 0.00168 1.92302 31 O 2 s Ryd( 4s) 0.00014 1.60970 32 O 2 s Ryd( 5s) 0.00000 48.74031 33 O 2 px Val( 2p) 1.72206 -0.36389 34 O 2 px Ryd( 3p) 0.00378 0.85747 35 O 2 px Ryd( 4p) 0.00044 1.00538 36 O 2 px Ryd( 5p) 0.00001 5.18438 37 O 2 py Val( 2p) 1.37144 -0.32534 38 O 2 py Ryd( 3p) 0.00147 1.39789 39 O 2 py Ryd( 4p) 0.00064 0.94955 40 O 2 py Ryd( 5p) 0.00001 4.97229 41 O 2 pz Val( 2p) 1.85996 -0.35195 42 O 2 pz Ryd( 3p) 0.00506 0.46940 43 O 2 pz Ryd( 4p) 0.00023 0.87467 44 O 2 pz Ryd( 5p) 0.00000 4.93740 45 O 2 dxy Ryd( 3d) 0.00345 2.35303 46 O 2 dxy Ryd( 4d) 0.00003 7.21914 47 O 2 dxz Ryd( 3d) 0.00178 1.73426 48 O 2 dxz Ryd( 4d) 0.00001 6.87328 49 O 2 dyz Ryd( 3d) 0.00031 1.81962 50 O 2 dyz Ryd( 4d) 0.00004 6.93620 51 O 2 dx2y2 Ryd( 3d) 0.00173 2.10187 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.16164 53 O 2 dz2 Ryd( 3d) 0.00197 1.93088 54 O 2 dz2 Ryd( 4d) 0.00001 6.95282 55 C 3 s Cor( 1s) 1.99998 -10.26188 56 C 3 s Val( 2s) 0.82198 -0.08979 57 C 3 s Ryd( 3s) 0.00105 1.26196 58 C 3 s Ryd( 4s) 0.00028 4.02524 59 C 3 s Ryd( 5s) 0.00002 16.64505 60 C 3 px Val( 2p) 1.06364 -0.05420 61 C 3 px Ryd( 3p) 0.00461 1.38622 62 C 3 px Ryd( 4p) 0.00046 1.11814 63 C 3 px Ryd( 5p) 0.00020 3.08141 64 C 3 py Val( 2p) 0.79493 -0.03479 65 C 3 py Ryd( 3p) 0.00556 1.31022 66 C 3 py Ryd( 4p) 0.00028 1.13159 67 C 3 py Ryd( 5p) 0.00018 3.53777 68 C 3 pz Val( 2p) 1.04402 -0.15152 69 C 3 pz Ryd( 3p) 0.00082 0.58468 70 C 3 pz Ryd( 4p) 0.00030 0.50931 71 C 3 pz Ryd( 5p) 0.00002 2.54128 72 C 3 dxy Ryd( 3d) 0.00112 2.99164 73 C 3 dxy Ryd( 4d) 0.00039 3.81821 74 C 3 dxz Ryd( 3d) 0.00061 1.94057 75 C 3 dxz Ryd( 4d) 0.00007 2.64403 76 C 3 dyz Ryd( 3d) 0.00149 1.99096 77 C 3 dyz Ryd( 4d) 0.00014 2.60800 78 C 3 dx2y2 Ryd( 3d) 0.00093 2.89118 79 C 3 dx2y2 Ryd( 4d) 0.00048 3.72723 80 C 3 dz2 Ryd( 3d) 0.00098 2.80160 81 C 3 dz2 Ryd( 4d) 0.00026 3.34284 82 C 4 s Cor( 1s) 1.99998 -10.20924 83 C 4 s Val( 2s) 0.93266 -0.11856 84 C 4 s Ryd( 3s) 0.00057 1.77118 85 C 4 s Ryd( 4s) 0.00001 19.44600 86 C 4 px Val( 2p) 1.11429 -0.05991 87 C 4 px Ryd( 3p) 0.00415 1.28022 88 C 4 px Ryd( 4p) 0.00026 0.86308 89 C 4 px Ryd( 5p) 0.00011 3.59456 90 C 4 py Val( 2p) 1.11912 -0.06303 91 C 4 py Ryd( 3p) 0.00298 1.23809 92 C 4 py Ryd( 4p) 0.00050 0.94937 93 C 4 py Ryd( 5p) 0.00011 3.55049 94 C 4 pz Val( 2p) 1.03525 -0.14539 95 C 4 pz Ryd( 3p) 0.00120 0.46824 96 C 4 pz Ryd( 4p) 0.00040 0.38200 97 C 4 pz Ryd( 5p) 0.00001 2.79679 98 C 4 dxy Ryd( 3d) 0.00056 2.47844 99 C 4 dxy Ryd( 4d) 0.00047 3.89314 100 C 4 dxz Ryd( 3d) 0.00082 1.31695 101 C 4 dxz Ryd( 4d) 0.00004 3.13052 102 C 4 dyz Ryd( 3d) 0.00041 1.30177 103 C 4 dyz Ryd( 4d) 0.00007 3.13647 104 C 4 dx2y2 Ryd( 3d) 0.00095 2.56516 105 C 4 dx2y2 Ryd( 4d) 0.00021 3.88453 106 C 4 dz2 Ryd( 3d) 0.00210 1.98012 107 C 4 dz2 Ryd( 4d) 0.00008 3.47614 108 C 5 s Cor( 1s) 1.99999 -10.20641 109 C 5 s Val( 2s) 0.90975 -0.08922 110 C 5 s Ryd( 3s) 0.00118 1.20249 111 C 5 s Ryd( 4s) 0.00062 7.90791 112 C 5 s Ryd( 5s) 0.00002 9.93355 113 C 5 px Val( 2p) 1.11435 -0.06654 114 C 5 px Ryd( 3p) 0.00514 1.29732 115 C 5 px Ryd( 4p) 0.00036 2.59887 116 C 5 px Ryd( 5p) 0.00005 4.09363 117 C 5 py Val( 2p) 1.09036 -0.05755 118 C 5 py Ryd( 3p) 0.00570 1.07463 119 C 5 py Ryd( 4p) 0.00061 1.82956 120 C 5 py Ryd( 5p) 0.00006 2.71638 121 C 5 pz Val( 2p) 1.07770 -0.13264 122 C 5 pz Ryd( 3p) 0.00111 0.50380 123 C 5 pz Ryd( 4p) 0.00014 0.91532 124 C 5 pz Ryd( 5p) 0.00001 2.22645 125 C 5 dxy Ryd( 3d) 0.00068 2.40902 126 C 5 dxy Ryd( 4d) 0.00043 3.80280 127 C 5 dxz Ryd( 3d) 0.00039 1.70059 128 C 5 dxz Ryd( 4d) 0.00009 2.88254 129 C 5 dyz Ryd( 3d) 0.00045 1.70560 130 C 5 dyz Ryd( 4d) 0.00008 2.87166 131 C 5 dx2y2 Ryd( 3d) 0.00092 2.68598 132 C 5 dx2y2 Ryd( 4d) 0.00042 3.69874 133 C 5 dz2 Ryd( 3d) 0.00114 2.28724 134 C 5 dz2 Ryd( 4d) 0.00017 3.34672 135 C 6 s Cor( 1s) 1.99998 -10.24935 136 C 6 s Val( 2s) 0.94476 -0.15568 137 C 6 s Ryd( 3s) 0.00139 1.93019 138 C 6 s Ryd( 4s) 0.00048 4.22316 139 C 6 s Ryd( 5s) 0.00001 18.43188 140 C 6 px Val( 2p) 1.05572 -0.04582 141 C 6 px Ryd( 3p) 0.00521 0.84823 142 C 6 px Ryd( 4p) 0.00012 1.74564 143 C 6 px Ryd( 5p) 0.00009 3.72792 144 C 6 py Val( 2p) 0.99338 -0.11986 145 C 6 py Ryd( 3p) 0.00615 1.08692 146 C 6 py Ryd( 4p) 0.00028 1.55788 147 C 6 py Ryd( 5p) 0.00011 3.90237 148 C 6 pz Val( 2p) 1.03959 -0.15539 149 C 6 pz Ryd( 3p) 0.00140 0.53300 150 C 6 pz Ryd( 4p) 0.00026 0.55709 151 C 6 pz Ryd( 5p) 0.00000 2.72257 152 C 6 dxy Ryd( 3d) 0.00178 1.84365 153 C 6 dxy Ryd( 4d) 0.00034 3.80744 154 C 6 dxz Ryd( 3d) 0.00054 1.16695 155 C 6 dxz Ryd( 4d) 0.00016 3.31810 156 C 6 dyz Ryd( 3d) 0.00158 1.06569 157 C 6 dyz Ryd( 4d) 0.00011 3.32516 158 C 6 dx2y2 Ryd( 3d) 0.00236 1.93548 159 C 6 dx2y2 Ryd( 4d) 0.00045 3.84076 160 C 6 dz2 Ryd( 3d) 0.00296 1.73965 161 C 6 dz2 Ryd( 4d) 0.00015 3.55545 162 C 7 s Cor( 1s) 1.99999 -10.19879 163 C 7 s Val( 2s) 0.94964 -0.10332 164 C 7 s Ryd( 3s) 0.00204 1.16878 165 C 7 s Ryd( 4s) 0.00008 7.86222 166 C 7 s Ryd( 5s) 0.00002 13.68591 167 C 7 px Val( 2p) 1.14396 -0.07275 168 C 7 px Ryd( 3p) 0.00513 1.03801 169 C 7 px Ryd( 4p) 0.00037 1.24789 170 C 7 px Ryd( 5p) 0.00005 3.18488 171 C 7 py Val( 2p) 1.11649 -0.06344 172 C 7 py Ryd( 3p) 0.00606 1.17440 173 C 7 py Ryd( 4p) 0.00024 1.32345 174 C 7 py Ryd( 5p) 0.00009 3.06519 175 C 7 pz Val( 2p) 1.03564 -0.13453 176 C 7 pz Ryd( 3p) 0.00155 0.48372 177 C 7 pz Ryd( 4p) 0.00044 0.58018 178 C 7 pz Ryd( 5p) 0.00001 2.51512 179 C 7 dxy Ryd( 3d) 0.00088 2.27886 180 C 7 dxy Ryd( 4d) 0.00045 3.77412 181 C 7 dxz Ryd( 3d) 0.00051 1.33900 182 C 7 dxz Ryd( 4d) 0.00009 3.07834 183 C 7 dyz Ryd( 3d) 0.00084 1.34695 184 C 7 dyz Ryd( 4d) 0.00005 3.05198 185 C 7 dx2y2 Ryd( 3d) 0.00146 2.33188 186 C 7 dx2y2 Ryd( 4d) 0.00015 3.78313 187 C 7 dz2 Ryd( 3d) 0.00157 1.88345 188 C 7 dz2 Ryd( 4d) 0.00006 3.41563 189 C 8 s Cor( 1s) 1.99999 -10.26745 190 C 8 s Val( 2s) 0.82964 -0.09597 191 C 8 s Ryd( 3s) 0.00139 1.35053 192 C 8 s Ryd( 4s) 0.00018 6.58677 193 C 8 s Ryd( 5s) 0.00001 12.59020 194 C 8 px Val( 2p) 0.78233 -0.03279 195 C 8 px Ryd( 3p) 0.00899 1.22779 196 C 8 px Ryd( 4p) 0.00032 0.74511 197 C 8 px Ryd( 5p) 0.00013 3.58955 198 C 8 py Val( 2p) 1.07048 -0.05566 199 C 8 py Ryd( 3p) 0.00316 1.43883 200 C 8 py Ryd( 4p) 0.00031 0.89398 201 C 8 py Ryd( 5p) 0.00025 2.90430 202 C 8 pz Val( 2p) 0.96264 -0.14612 203 C 8 pz Ryd( 3p) 0.00050 0.64240 204 C 8 pz Ryd( 4p) 0.00039 0.29335 205 C 8 pz Ryd( 5p) 0.00004 2.65586 206 C 8 dxy Ryd( 3d) 0.00118 2.90042 207 C 8 dxy Ryd( 4d) 0.00036 3.73706 208 C 8 dxz Ryd( 3d) 0.00179 1.88590 209 C 8 dxz Ryd( 4d) 0.00013 2.70406 210 C 8 dyz Ryd( 3d) 0.00074 1.82251 211 C 8 dyz Ryd( 4d) 0.00006 2.70569 212 C 8 dx2y2 Ryd( 3d) 0.00091 2.76397 213 C 8 dx2y2 Ryd( 4d) 0.00060 3.74428 214 C 8 dz2 Ryd( 3d) 0.00100 2.61378 215 C 8 dz2 Ryd( 4d) 0.00022 3.29126 216 O 9 s Cor( 1s) 1.99999 -19.18214 217 O 9 s Val( 2s) 1.65461 -0.76252 218 O 9 s Ryd( 3s) 0.00019 2.77170 219 O 9 s Ryd( 4s) 0.00004 2.22549 220 O 9 s Ryd( 5s) 0.00000 47.37855 221 O 9 px Val( 2p) 1.55726 -0.33899 222 O 9 px Ryd( 3p) 0.00119 0.53902 223 O 9 px Ryd( 4p) 0.00030 0.95835 224 O 9 px Ryd( 5p) 0.00001 5.38414 225 O 9 py Val( 2p) 1.58349 -0.33390 226 O 9 py Ryd( 3p) 0.00238 0.77026 227 O 9 py Ryd( 4p) 0.00015 1.15928 228 O 9 py Ryd( 5p) 0.00001 5.48856 229 O 9 pz Val( 2p) 1.84992 -0.34573 230 O 9 pz Ryd( 3p) 0.00318 0.43236 231 O 9 pz Ryd( 4p) 0.00009 0.96201 232 O 9 pz Ryd( 5p) 0.00000 4.91417 233 O 9 dxy Ryd( 3d) 0.00264 1.98341 234 O 9 dxy Ryd( 4d) 0.00003 7.12587 235 O 9 dxz Ryd( 3d) 0.00243 1.75354 236 O 9 dxz Ryd( 4d) 0.00002 6.89487 237 O 9 dyz Ryd( 3d) 0.00125 1.56159 238 O 9 dyz Ryd( 4d) 0.00000 6.77231 239 O 9 dx2y2 Ryd( 3d) 0.00544 2.26326 240 O 9 dx2y2 Ryd( 4d) 0.00003 7.04582 241 O 9 dz2 Ryd( 3d) 0.00283 1.88753 242 O 9 dz2 Ryd( 4d) 0.00001 6.91172 243 H 10 s Val( 1s) 0.50135 0.10169 244 H 10 s Ryd( 2s) 0.00103 1.72980 245 H 10 s Ryd( 3s) 0.00017 1.51359 246 H 10 px Ryd( 2p) 0.00037 2.03968 247 H 10 py Ryd( 2p) 0.00053 2.85528 248 H 10 pz Ryd( 2p) 0.00091 1.75276 249 H 11 s Val( 1s) 0.75777 0.05020 250 H 11 s Ryd( 2s) 0.00181 0.54369 251 H 11 s Ryd( 3s) 0.00022 2.35349 252 H 11 px Ryd( 2p) 0.00036 2.40795 253 H 11 py Ryd( 2p) 0.00036 2.39174 254 H 11 pz Ryd( 2p) 0.00013 1.79777 255 Br 12 s Cor( 1s) 2.00000 -481.63456 256 Br 12 s Cor( 2s) 2.00000 -62.11661 257 Br 12 s Cor( 3s) 1.99999 -10.22751 258 Br 12 s Val( 4s) 1.86859 -0.68831 259 Br 12 s Ryd( 5s) 0.00188 1.29099 260 Br 12 s Ryd( 6s) 0.00009 2.26553 261 Br 12 s Ryd( 7s) 0.00000 8.15508 262 Br 12 s Ryd( 9s) 0.00000 960.96471 263 Br 12 s Ryd( 8s) 0.00000 104.68841 264 Br 12 px Cor( 2p) 2.00000 -53.63523 265 Br 12 px Cor( 3p) 2.00000 -9.15992 266 Br 12 px Val( 4p) 1.93997 -0.28081 267 Br 12 px Ryd( 5p) 0.00143 0.53688 268 Br 12 px Ryd( 6p) 0.00006 1.39123 269 Br 12 px Ryd( 7p) 0.00001 1.73398 270 Br 12 px Ryd( 8p) 0.00000 11.85695 271 Br 12 px Ryd( 9p) 0.00000 284.55269 272 Br 12 py Cor( 2p) 2.00000 -53.63908 273 Br 12 py Cor( 3p) 2.00000 -9.17328 274 Br 12 py Val( 4p) 1.14316 -0.23049 275 Br 12 py Ryd( 5p) 0.00315 0.62425 276 Br 12 py Ryd( 6p) 0.00005 1.64615 277 Br 12 py Ryd( 7p) 0.00002 2.10207 278 Br 12 py Ryd( 8p) 0.00000 10.96249 279 Br 12 py Ryd( 9p) 0.00000 284.64582 280 Br 12 pz Cor( 2p) 2.00000 -53.63547 281 Br 12 pz Cor( 3p) 2.00000 -9.16073 282 Br 12 pz Val( 4p) 1.91688 -0.28644 283 Br 12 pz Ryd( 5p) 0.00143 0.42718 284 Br 12 pz Ryd( 6p) 0.00002 0.99181 285 Br 12 pz Ryd( 7p) 0.00001 1.68098 286 Br 12 pz Ryd( 8p) 0.00000 12.17916 287 Br 12 pz Ryd( 9p) 0.00000 284.53819 288 Br 12 dxy Cor( 3d) 1.99993 -2.62720 289 Br 12 dxy Ryd( 4d) 0.00102 1.12575 290 Br 12 dxy Ryd( 5d) 0.00009 2.24087 291 Br 12 dxy Ryd( 6d) 0.00000 6.15649 292 Br 12 dxz Cor( 3d) 1.99999 -2.61743 293 Br 12 dxz Ryd( 4d) 0.00036 0.53113 294 Br 12 dxz Ryd( 5d) 0.00002 1.72912 295 Br 12 dxz Ryd( 6d) 0.00000 6.14784 296 Br 12 dyz Cor( 3d) 1.99997 -2.62778 297 Br 12 dyz Ryd( 4d) 0.00222 0.66695 298 Br 12 dyz Ryd( 5d) 0.00001 1.87033 299 Br 12 dyz Ryd( 6d) 0.00000 6.14545 300 Br 12 dx2y2 Cor( 3d) 1.99992 -2.62733 301 Br 12 dx2y2 Ryd( 4d) 0.00321 1.39685 302 Br 12 dx2y2 Ryd( 5d) 0.00009 2.21847 303 Br 12 dx2y2 Ryd( 6d) 0.00000 6.12126 304 Br 12 dz2 Cor( 3d) 1.99995 -2.62116 305 Br 12 dz2 Ryd( 4d) 0.00139 0.86134 306 Br 12 dz2 Ryd( 5d) 0.00003 1.94911 307 Br 12 dz2 Ryd( 6d) 0.00000 6.15864 308 C 13 s Cor( 1s) 1.99998 -10.26435 309 C 13 s Val( 2s) 0.90716 -0.13326 310 C 13 s Ryd( 3s) 0.01012 0.89605 311 C 13 s Ryd( 4s) 0.00015 14.13902 312 C 13 s Ryd( 5s) 0.00002 3.05946 313 C 13 px Val( 2p) 0.96282 -0.02315 314 C 13 px Ryd( 3p) 0.00562 1.17429 315 C 13 px Ryd( 4p) 0.00017 1.98474 316 C 13 px Ryd( 5p) 0.00013 2.89430 317 C 13 py Val( 2p) 0.92734 -0.02181 318 C 13 py Ryd( 3p) 0.01094 1.24120 319 C 13 py Ryd( 4p) 0.00023 1.90373 320 C 13 py Ryd( 5p) 0.00008 1.95763 321 C 13 pz Val( 2p) 0.74538 -0.12957 322 C 13 pz Ryd( 3p) 0.00064 0.72123 323 C 13 pz Ryd( 4p) 0.00027 1.11896 324 C 13 pz Ryd( 5p) 0.00001 1.64455 325 C 13 dxy Ryd( 3d) 0.00139 2.84849 326 C 13 dxy Ryd( 4d) 0.00029 3.06641 327 C 13 dxz Ryd( 3d) 0.00080 2.23125 328 C 13 dxz Ryd( 4d) 0.00007 2.21948 329 C 13 dyz Ryd( 3d) 0.00091 2.26923 330 C 13 dyz Ryd( 4d) 0.00010 2.09588 331 C 13 dx2y2 Ryd( 3d) 0.00247 2.77302 332 C 13 dx2y2 Ryd( 4d) 0.00013 3.12149 333 C 13 dz2 Ryd( 3d) 0.00052 2.50381 334 C 13 dz2 Ryd( 4d) 0.00011 2.67946 335 O 14 s Cor( 1s) 1.99999 -19.12067 336 O 14 s Val( 2s) 1.70239 -0.67636 337 O 14 s Ryd( 3s) 0.00112 2.70225 338 O 14 s Ryd( 4s) 0.00005 1.52737 339 O 14 s Ryd( 5s) 0.00000 47.55848 340 O 14 px Val( 2p) 1.79238 -0.27192 341 O 14 px Ryd( 3p) 0.00361 0.82192 342 O 14 px Ryd( 4p) 0.00016 1.08351 343 O 14 px Ryd( 5p) 0.00001 5.28393 344 O 14 py Val( 2p) 1.64895 -0.27663 345 O 14 py Ryd( 3p) 0.00115 0.70213 346 O 14 py Ryd( 4p) 0.00021 1.26745 347 O 14 py Ryd( 5p) 0.00002 5.58650 348 O 14 pz Val( 2p) 1.35851 -0.25386 349 O 14 pz Ryd( 3p) 0.00106 0.47911 350 O 14 pz Ryd( 4p) 0.00001 1.05184 351 O 14 pz Ryd( 5p) 0.00001 4.87845 352 O 14 dxy Ryd( 3d) 0.00568 2.11193 353 O 14 dxy Ryd( 4d) 0.00002 7.06273 354 O 14 dxz Ryd( 3d) 0.00115 1.65534 355 O 14 dxz Ryd( 4d) 0.00000 6.80056 356 O 14 dyz Ryd( 3d) 0.00340 1.76842 357 O 14 dyz Ryd( 4d) 0.00001 6.92189 358 O 14 dx2y2 Ryd( 3d) 0.00499 1.99190 359 O 14 dx2y2 Ryd( 4d) 0.00005 7.13443 360 O 14 dz2 Ryd( 3d) 0.00199 1.82246 361 O 14 dz2 Ryd( 4d) 0.00000 6.91908 362 H 15 s Val( 1s) 0.89621 -0.01984 363 H 15 s Ryd( 2s) 0.00282 0.50707 364 H 15 s Ryd( 3s) 0.00010 2.32776 365 H 15 px Ryd( 2p) 0.00053 2.22576 366 H 15 py Ryd( 2p) 0.00063 2.52532 367 H 15 pz Ryd( 2p) 0.00008 1.73382 368 H 16 s Val( 1s) 0.78079 0.03230 369 H 16 s Ryd( 2s) 0.00224 0.97325 370 H 16 s Ryd( 3s) 0.00027 2.30489 371 H 16 px Ryd( 2p) 0.00037 2.42216 372 H 16 py Ryd( 2p) 0.00038 2.43392 373 H 16 pz Ryd( 2p) 0.00020 1.79311 374 H 17 s Val( 1s) 0.80253 0.00547 375 H 17 s Ryd( 2s) 0.00028 0.47533 376 H 17 s Ryd( 3s) 0.00002 2.29220 377 H 17 px Ryd( 2p) 0.00020 2.09445 378 H 17 py Ryd( 2p) 0.00042 2.45919 379 H 17 pz Ryd( 2p) 0.00006 1.81340 380 H 18 s Val( 1s) 0.82096 -0.00728 381 H 18 s Ryd( 2s) 0.00133 0.42092 382 H 18 s Ryd( 3s) 0.00005 2.31956 383 H 18 px Ryd( 2p) 0.00020 2.13310 384 H 18 py Ryd( 2p) 0.00006 1.93189 385 H 18 pz Ryd( 2p) 0.00039 2.35876 386 H 19 s Val( 1s) 0.82096 -0.00728 387 H 19 s Ryd( 2s) 0.00133 0.42092 388 H 19 s Ryd( 3s) 0.00005 2.31956 389 H 19 px Ryd( 2p) 0.00020 2.13310 390 H 19 py Ryd( 2p) 0.00006 1.93189 391 H 19 pz Ryd( 2p) 0.00039 2.35876 Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 8 Population inversion found on atom O 9 Population inversion found on atom H 10 Population inversion found on atom C 13 Population inversion found on atom O 14 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.20373 1.99998 4.18930 0.01445 6.20373 O 2 -0.57085 1.99999 6.54801 0.02285 8.57085 C 3 0.25519 1.99998 3.72457 0.02026 5.74481 C 4 -0.21732 1.99998 4.20132 0.01601 6.21732 C 5 -0.21191 1.99999 4.19216 0.01976 6.21191 C 6 -0.05936 1.99998 4.03345 0.02593 6.05936 C 7 -0.26785 1.99999 4.24573 0.02214 6.26785 C 8 0.33226 1.99999 3.64509 0.02266 5.66774 O 9 -0.66750 1.99999 6.64528 0.02223 8.66750 H 10 0.49563 0.00000 0.50135 0.00302 0.50437 H 11 0.23935 0.00000 0.75777 0.00288 0.76065 Br 12 0.11502 27.99974 6.86860 0.01664 34.88498 C 13 0.42212 1.99998 3.54270 0.03519 5.57788 O 14 -0.52692 1.99999 6.50224 0.02468 8.52692 H 15 0.09964 0.00000 0.89621 0.00415 0.90036 H 16 0.21575 0.00000 0.78079 0.00346 0.78425 H 17 0.19648 0.00000 0.80253 0.00098 0.80352 H 18 0.17701 0.00000 0.82096 0.00203 0.82299 H 19 0.17701 0.00000 0.82096 0.00203 0.82299 ==================================================================== * Total * 0.00000 49.99960 63.71904 0.28136 114.00000 Natural Population --------------------------------------------------------- Core 49.99960 ( 99.9992% of 50) Valence 63.71904 ( 99.5610% of 64) Natural Minimal Basis 113.71864 ( 99.7532% of 114) Natural Rydberg Basis 0.28136 ( 0.2468% of 114) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.10)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.95)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.82)2p( 2.90)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.93)2p( 3.27)3p( 0.01) C 5 [core]2s( 0.91)2p( 3.28)3p( 0.01) C 6 [core]2s( 0.94)2p( 3.09)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.95)2p( 3.30)3p( 0.01)3d( 0.01) C 8 [core]2s( 0.83)2p( 2.82)3p( 0.01)3d( 0.01) O 9 [core]2s( 1.65)2p( 4.99)3p( 0.01)3d( 0.01) H 10 1s( 0.50) H 11 1s( 0.76) Br 12 [core]4s( 1.87)4p( 5.00)4d( 0.01)5p( 0.01) C 13 [core]2s( 0.91)2p( 2.64)3s( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2s( 1.70)2p( 4.80)3p( 0.01)3d( 0.02) H 15 1s( 0.90) H 16 1s( 0.78) H 17 1s( 0.80) H 18 1s( 0.82) H 19 1s( 0.82) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 108.50705 5.49295 25 20 0 12 6 7 2 2 1.89 108.50705 5.49295 25 20 0 12 6 7 3 2 1.86 110.34522 3.65478 25 21 0 11 3 4 4 2 1.85 110.20641 3.79359 25 20 0 12 3 4 5 2 1.71 110.87488 3.12512 25 21 0 11 2 4 6 2 1.69 111.52687 2.47313 25 22 0 10 1 4 7 2 1.66 111.52687 2.47313 25 22 0 10 1 4 8 2 1.64 111.52687 2.47313 25 22 0 10 1 4 9 2 1.63 112.05335 1.94665 25 23 0 9 0 4 10 2 1.56 112.05335 1.94665 25 23 0 9 0 4 11 2 1.52 112.05335 1.94665 25 23 0 9 0 4 12 2 1.50 112.05335 1.94665 25 23 0 9 0 4 13 2 1.49 111.56383 2.43617 25 22 0 10 0 5 14 2 1.40 111.56383 2.43617 25 22 0 10 0 5 15 2 1.63 112.05335 1.94665 25 23 0 9 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 49.99960 ( 99.999% of 50) Valence Lewis 62.05374 ( 96.959% of 64) ================== ============================= Total Lewis 112.05335 ( 98.292% of 114) ----------------------------------------------------- Valence non-Lewis 1.78893 ( 1.569% of 114) Rydberg non-Lewis 0.15772 ( 0.138% of 114) ================== ============================= Total non-Lewis 1.94665 ( 1.708% of 114) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99998) CR ( 1) C 1 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 2. (1.99999) CR ( 1) O 2 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 3. (1.99998) CR ( 1) C 3 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 4. (1.99998) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 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 6. (1.99998) CR ( 1) C 6 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 7. (1.99999) CR ( 1) C 7 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 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) O 9 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 10. (2.00000) CR ( 1)Br 12 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 11. (2.00000) CR ( 2)Br 12 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 12. (1.99999) CR ( 3)Br 12 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 4)Br 12 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 14. (2.00000) CR ( 5)Br 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 6)Br 12 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 16. (2.00000) CR ( 7)Br 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 8)Br 12 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 18. (2.00000) CR ( 9)Br 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99993) CR (10)Br 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR (11)Br 12 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 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 21. (1.99997) CR (12)Br 12 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 22. (1.99992) CR (13)Br 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99995) CR (14)Br 12 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 24. (1.99998) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99999) CR ( 1) O 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.96068) LP ( 1) O 2 s( 38.50%)p 1.60( 61.42%)d 0.00( 0.08%) 0.0000 0.6203 0.0163 -0.0024 0.0001 0.7739 0.0111 -0.0004 0.0016 -0.1230 0.0007 -0.0048 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0118 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0239 0.0022 0.0102 0.0001 27. (1.86206) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0073 -0.0078 -0.0009 0.0000 0.0000 -0.0302 0.0015 0.0100 -0.0005 0.0000 0.0000 0.0000 0.0000 28. (1.97882) LP ( 1) O 9 s( 44.82%)p 1.23( 55.06%)d 0.00( 0.12%) 0.0000 0.6695 0.0023 0.0016 0.0002 0.5908 0.0023 -0.0007 0.0012 0.4489 0.0058 -0.0004 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0306 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0000 0.0130 0.0000 29. (1.85399) LP ( 2) O 9 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0175 -0.0025 -0.0015 0.0000 0.0000 -0.0356 0.0009 -0.0248 0.0010 0.0000 0.0000 0.0000 0.0000 30. (1.99442) LP ( 1)Br 12 s( 87.05%)p 0.15( 12.95%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9330 -0.0063 -0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1379 0.0031 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.3322 -0.0097 -0.0020 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.0002 0.0006 0.0000 0.0052 -0.0008 0.0003 31. (1.97322) LP ( 2)Br 12 s( 0.44%)p99.99( 99.54%)d 0.05( 0.02%) 0.0000 0.0000 0.0000 0.0657 -0.0075 0.0023 -0.0002 0.0000 0.0000 0.0000 0.0000 0.9732 0.0129 -0.0011 0.0002 0.0000 0.0000 0.0000 0.0000 0.2192 0.0022 0.0011 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0018 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 0.0031 -0.0002 0.0000 -0.0047 0.0025 0.0001 32. (1.91775) LP ( 3)Br 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0157 0.0014 0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0016 -0.0002 0.0000 -0.0128 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.98500) LP ( 1) O 14 s( 58.65%)p 0.70( 41.27%)d 0.00( 0.09%) 0.0000 0.7657 0.0110 -0.0001 0.0000 -0.3260 -0.0035 0.0037 -0.0012 0.5535 -0.0015 0.0005 0.0032 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.0001 0.0167 0.0004 34. (1.86921) LP ( 2) O 14 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.24%) 0.0000 0.0038 -0.0010 0.0048 -0.0001 0.8627 0.0147 0.0017 -0.0009 0.5030 0.0042 0.0022 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0226 0.0007 0.0000 0.0000 0.0000 0.0000 0.0437 -0.0019 -0.0008 0.0001 35. (1.99197) BD ( 1) C 1- O 2 ( 30.77%) 0.5547* C 1 s( 20.88%)p 3.78( 78.91%)d 0.01( 0.21%) 0.0000 0.4550 -0.0424 -0.0007 -0.0005 0.5299 -0.0525 -0.0012 -0.0002 0.7105 -0.0247 -0.0083 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0335 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0037 -0.0241 0.0032 ( 69.23%) 0.8321* O 2 s( 28.75%)p 2.47( 71.07%)d 0.01( 0.18%) 0.0000 0.5357 -0.0218 0.0003 0.0001 -0.5323 -0.0130 -0.0089 0.0011 -0.6530 0.0261 0.0050 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0327 0.0018 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0006 -0.0249 0.0016 36. (1.99181) BD ( 1) C 1- H 17 ( 59.93%) 0.7741* C 1 s( 25.82%)p 2.87( 74.08%)d 0.00( 0.09%) 0.0000 0.5081 -0.0031 0.0031 -0.0008 0.5019 0.0098 0.0011 0.0014 -0.6990 -0.0115 -0.0081 -0.0043 0.0000 0.0000 0.0000 0.0000 -0.0273 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0030 -0.0109 0.0027 ( 40.07%) 0.6330* H 17 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0005 0.0001 -0.0132 0.0224 0.0000 37. (1.99478) BD ( 1) C 1- H 18 ( 59.35%) 0.7704* C 1 s( 26.72%)p 2.74( 73.18%)d 0.00( 0.10%) 0.0000 0.5167 0.0118 -0.0013 0.0005 -0.4809 -0.0019 0.0012 0.0009 0.0299 0.0164 -0.0026 -0.0032 0.7066 0.0045 -0.0001 -0.0015 -0.0046 -0.0009 -0.0252 -0.0002 0.0001 -0.0012 0.0099 0.0013 0.0160 -0.0011 ( 40.65%) 0.6376* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0039 0.0000 0.0134 0.0016 -0.0196 38. (1.99478) BD ( 1) C 1- H 19 ( 59.35%) 0.7704* C 1 s( 26.72%)p 2.74( 73.18%)d 0.00( 0.10%) 0.0000 0.5167 0.0118 -0.0013 0.0005 -0.4809 -0.0019 0.0012 0.0009 0.0299 0.0164 -0.0026 -0.0032 -0.7066 -0.0045 0.0001 0.0015 -0.0046 -0.0009 0.0252 0.0002 -0.0001 0.0012 0.0099 0.0013 0.0160 -0.0011 ( 40.65%) 0.6376* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0039 0.0000 0.0134 0.0016 0.0196 39. (1.99094) BD ( 1) O 2- C 3 ( 67.63%) 0.8224* O 2 s( 32.75%)p 2.05( 67.06%)d 0.01( 0.19%) 0.0000 0.5722 -0.0056 0.0028 -0.0002 -0.3397 0.0012 0.0008 0.0017 0.7449 -0.0144 -0.0060 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0343 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0009 -0.0249 0.0003 ( 32.37%) 0.5689* C 3 s( 25.27%)p 2.95( 74.59%)d 0.01( 0.14%) 0.0000 0.5024 -0.0170 -0.0044 -0.0010 0.2836 -0.0273 -0.0026 0.0036 -0.8147 0.0315 0.0076 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0179 0.0119 0.0000 0.0000 0.0000 0.0000 -0.0212 0.0079 -0.0201 0.0024 40. (1.97694) BD ( 1) C 3- C 4 ( 50.71%) 0.7121* C 3 s( 39.93%)p 1.50( 60.00%)d 0.00( 0.07%) 0.0000 0.6319 -0.0026 0.0041 0.0001 -0.7644 0.0065 0.0071 0.0015 0.1239 0.0134 -0.0052 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0028 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0064 -0.0179 -0.0080 ( 49.29%) 0.7021* C 4 s( 35.31%)p 1.83( 64.53%)d 0.00( 0.16%) 0.0000 0.5941 -0.0119 0.0006 0.7719 -0.0040 -0.0076 0.0015 -0.2197 0.0320 -0.0050 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0053 0.0000 0.0000 0.0000 0.0000 0.0214 -0.0076 -0.0316 0.0055 41. (1.71329) BD ( 2) C 3- C 4 ( 50.32%) 0.7094* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0118 0.0114 0.0014 0.0000 0.0000 -0.0150 -0.0002 0.0162 0.0063 0.0000 0.0000 0.0000 0.0000 ( 49.68%) 0.7048* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0132 0.0154 0.0011 0.0000 0.0000 0.0234 0.0030 0.0041 -0.0016 0.0000 0.0000 0.0000 0.0000 42. (1.97157) BD ( 1) C 3- C 8 ( 50.19%) 0.7084* C 3 s( 34.53%)p 1.89( 65.38%)d 0.00( 0.09%) 0.0000 0.5876 0.0108 -0.0022 0.0006 0.5779 -0.0107 -0.0001 0.0002 0.5646 0.0303 -0.0054 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0229 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0028 0.0011 -0.0173 -0.0064 ( 49.81%) 0.7058* C 8 s( 35.82%)p 1.79( 64.09%)d 0.00( 0.09%) 0.0000 0.5984 0.0101 -0.0033 0.0001 -0.5056 0.0133 -0.0059 -0.0013 -0.6205 -0.0029 -0.0035 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0218 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0006 -0.0176 -0.0057 43. (1.95982) BD ( 1) C 4- C 5 ( 49.24%) 0.7017* C 4 s( 36.19%)p 1.76( 63.67%)d 0.00( 0.14%) 0.0000 0.6016 -0.0005 0.0006 -0.2483 0.0231 -0.0026 -0.0009 0.7579 0.0038 -0.0105 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0169 0.0070 -0.0305 0.0057 ( 50.76%) 0.7125* C 5 s( 33.27%)p 2.00( 66.62%)d 0.00( 0.10%) 0.0000 0.5767 -0.0083 -0.0120 0.0003 0.2527 0.0156 -0.0044 -0.0019 -0.7758 0.0135 0.0027 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0123 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0076 -0.0237 -0.0084 44. (1.97410) BD ( 1) C 4- H 16 ( 60.94%) 0.7806* C 4 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.06%) 0.0000 0.5312 0.0104 -0.0008 -0.5837 0.0001 0.0044 0.0017 -0.6135 -0.0005 0.0032 0.0021 0.0000 0.0000 0.0000 0.0000 0.0124 -0.0091 0.0000 0.0000 0.0000 0.0000 -0.0025 0.0002 -0.0180 0.0026 ( 39.06%) 0.6250* H 16 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0035 0.0016 0.0191 0.0188 0.0000 45. (1.97548) BD ( 1) C 5- C 6 ( 51.01%) 0.7142* C 5 s( 35.80%)p 1.79( 64.13%)d 0.00( 0.08%) 0.0000 0.5981 -0.0118 0.0082 0.0006 0.5151 0.0142 -0.0069 -0.0028 0.6126 -0.0195 0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0007 0.0033 -0.0185 -0.0033 ( 48.99%) 0.6999* C 6 s( 39.05%)p 1.56( 60.85%)d 0.00( 0.10%) 0.0000 0.6247 -0.0138 0.0064 -0.0008 -0.5909 0.0132 0.0016 -0.0015 -0.5089 -0.0089 0.0034 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0152 0.0128 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0022 -0.0241 -0.0006 46. (1.66011) BD ( 2) C 5- C 6 ( 51.59%) 0.7183* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0028 0.0112 -0.0027 0.0000 0.0000 0.0093 -0.0029 0.0031 -0.0058 0.0000 0.0000 0.0000 0.0000 ( 48.41%) 0.6957* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0141 0.0064 -0.0001 0.0000 0.0000 -0.0059 -0.0031 -0.0052 -0.0104 0.0000 0.0000 0.0000 0.0000 47. (1.97991) BD ( 1) C 5- C 13 ( 53.52%) 0.7316* C 5 s( 30.84%)p 2.24( 69.10%)d 0.00( 0.06%) 0.0000 0.5551 0.0125 0.0035 -0.0011 -0.8182 -0.0069 0.0019 -0.0020 0.1462 0.0075 0.0023 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0025 0.0000 0.0000 0.0000 0.0000 0.0175 -0.0058 -0.0159 -0.0047 ( 46.48%) 0.6817* C 13 s( 37.17%)p 1.69( 62.75%)d 0.00( 0.08%) 0.0000 0.6096 0.0035 -0.0046 -0.0011 0.7910 0.0044 -0.0075 -0.0033 -0.0414 0.0055 0.0028 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0028 0.0000 0.0000 0.0000 0.0000 0.0249 0.0010 -0.0120 -0.0036 48. (1.97719) BD ( 1) C 6- C 7 ( 49.80%) 0.7057* C 6 s( 38.27%)p 1.61( 61.61%)d 0.00( 0.11%) 0.0000 0.6185 -0.0126 -0.0076 0.0005 0.7724 -0.0180 -0.0018 0.0044 -0.1368 -0.0203 0.0007 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0142 -0.0266 0.0003 ( 50.20%) 0.7085* C 7 s( 36.79%)p 1.71( 63.08%)d 0.00( 0.13%) 0.0000 0.6061 -0.0232 -0.0020 -0.0003 -0.7649 0.0055 0.0089 -0.0007 0.2097 -0.0402 0.0038 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0067 0.0000 0.0000 0.0000 0.0000 0.0236 -0.0061 -0.0255 -0.0022 49. (1.98278) BD ( 1) C 6-Br 12 ( 50.74%) 0.7123* C 6 s( 22.48%)p 3.43( 77.14%)d 0.02( 0.38%) 0.0000 0.4732 0.0297 0.0004 0.0003 -0.2292 -0.0057 0.0031 0.0012 0.8476 0.0190 -0.0071 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0421 -0.0006 -0.0390 0.0111 ( 49.26%) 0.7019*Br 12 s( 12.62%)p 6.89( 86.94%)d 0.03( 0.44%) 0.0000 0.0000 0.0000 0.3533 0.0374 0.0034 -0.0002 0.0000 0.0000 0.0000 0.0000 0.1824 -0.0139 -0.0002 -0.0006 -0.0002 0.0000 0.0000 0.0000 -0.9127 0.0531 -0.0009 0.0017 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0032 -0.0014 0.0000 -0.0345 0.0002 -0.0008 50. (1.96838) BD ( 1) C 7- C 8 ( 49.37%) 0.7026* C 7 s( 34.38%)p 1.90( 65.47%)d 0.00( 0.15%) 0.0000 0.5863 -0.0074 0.0007 0.0016 0.2544 -0.0371 0.0055 -0.0004 -0.7671 0.0015 0.0086 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0048 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0052 -0.0265 -0.0030 ( 50.63%) 0.7116* C 8 s( 38.07%)p 1.63( 61.87%)d 0.00( 0.05%) 0.0000 0.6170 0.0046 0.0023 0.0007 -0.2008 0.0349 -0.0064 -0.0015 0.7597 -0.0009 0.0057 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0048 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0076 -0.0138 -0.0025 51. (1.63618) BD ( 2) C 7- C 8 ( 52.91%) 0.7274* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0209 0.0191 -0.0015 0.0000 0.0000 -0.0130 0.0037 -0.0262 0.0008 0.0000 0.0000 0.0000 0.0000 ( 47.09%) 0.6862* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0171 -0.0185 0.0056 0.0000 0.0000 -0.0205 -0.0088 0.0132 -0.0022 0.0000 0.0000 0.0000 0.0000 52. (1.97646) BD ( 1) C 7- H 11 ( 62.06%) 0.7878* C 7 s( 28.71%)p 2.48( 71.24%)d 0.00( 0.05%) 0.0000 0.5353 0.0237 0.0008 -0.0009 0.5892 0.0038 -0.0049 -0.0012 0.6043 0.0064 -0.0056 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0017 0.0009 -0.0157 -0.0022 ( 37.94%) 0.6159* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0023 -0.0015 -0.0173 -0.0176 0.0000 53. (1.99331) BD ( 1) C 8- O 9 ( 33.50%) 0.5788* C 8 s( 25.80%)p 2.87( 74.06%)d 0.01( 0.14%) 0.0000 0.5072 -0.0272 0.0005 -0.0015 0.8373 0.0475 0.0073 -0.0064 -0.1927 0.0070 -0.0025 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0026 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0181 -0.0218 0.0005 ( 66.50%) 0.8155* O 9 s( 33.91%)p 1.94( 65.83%)d 0.01( 0.26%) 0.0000 0.5823 0.0014 -0.0025 -0.0004 -0.7921 0.0088 -0.0046 0.0020 0.1754 -0.0047 -0.0035 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0416 0.0031 -0.0291 -0.0004 54. (1.98684) BD ( 1) O 9- H 10 ( 75.21%) 0.8672* O 9 s( 21.20%)p 3.70( 78.48%)d 0.02( 0.33%) 0.0000 0.4604 -0.0061 -0.0001 0.0002 0.1433 -0.0211 -0.0086 -0.0003 -0.8737 0.0181 -0.0021 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0208 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0441 -0.0018 -0.0297 0.0015 ( 24.79%) 0.4979* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0056 -0.0006 -0.0044 0.0305 0.0000 55. (1.99571) BD ( 1) C 13- O 14 ( 34.75%) 0.5895* C 13 s( 33.25%)p 2.00( 66.61%)d 0.00( 0.14%) 0.0000 0.5713 -0.0784 0.0034 -0.0002 -0.4028 0.0581 -0.0004 0.0005 0.7053 -0.0553 -0.0027 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0253 0.0102 0.0000 0.0000 0.0000 0.0000 -0.0170 0.0052 -0.0174 0.0043 ( 65.25%) 0.8078* O 14 s( 41.34%)p 1.41( 58.17%)d 0.01( 0.49%) 0.0000 0.6427 -0.0202 0.0000 0.0000 0.3820 -0.0008 -0.0036 -0.0003 -0.6600 0.0133 0.0030 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0539 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0292 -0.0010 -0.0330 -0.0006 56. (1.97961) BD ( 2) C 13- O 14 ( 33.33%) 0.5773* C 13 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0250 0.0191 0.0002 0.0000 0.0000 -0.0180 0.0004 0.0329 -0.0032 0.0000 0.0000 0.0000 0.0000 ( 66.67%) 0.8165* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0163 0.0008 -0.0024 0.0000 0.0000 0.0294 0.0004 -0.0495 -0.0008 0.0000 0.0000 0.0000 0.0000 57. (1.98662) BD ( 1) C 13- H 15 ( 56.86%) 0.7541* C 13 s( 29.93%)p 2.34( 69.99%)d 0.00( 0.08%) 0.0000 0.5454 0.0431 0.0021 0.0008 -0.4567 0.0063 0.0028 -0.0049 -0.7003 -0.0281 0.0053 0.0022 0.0000 0.0000 0.0000 0.0000 0.0216 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0023 -0.0102 -0.0038 ( 43.14%) 0.6568* H 15 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0104 -0.0009 0.0180 0.0249 0.0000 ---------------- non-Lewis ---------------------------------------------------- 58. (0.00882) BD*( 1) C 1- O 2 ( 69.23%) 0.8321* C 1 s( 20.88%)p 3.78( 78.91%)d 0.01( 0.21%) 0.0000 0.4550 -0.0424 -0.0007 -0.0005 0.5299 -0.0525 -0.0012 -0.0002 0.7105 -0.0247 -0.0083 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0335 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0037 -0.0241 0.0032 ( 30.77%) -0.5547* O 2 s( 28.75%)p 2.47( 71.07%)d 0.01( 0.18%) 0.0000 0.5357 -0.0218 0.0003 0.0001 -0.5323 -0.0130 -0.0089 0.0011 -0.6530 0.0261 0.0050 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0327 0.0018 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0006 -0.0249 0.0016 59. (0.00826) BD*( 1) C 1- H 17 ( 40.07%) 0.6330* C 1 s( 25.82%)p 2.87( 74.08%)d 0.00( 0.09%) 0.0000 -0.5081 0.0031 -0.0031 0.0008 -0.5019 -0.0098 -0.0011 -0.0014 0.6990 0.0115 0.0081 0.0043 0.0000 0.0000 0.0000 0.0000 0.0273 0.0003 0.0000 0.0000 0.0000 0.0000 0.0081 0.0030 0.0109 -0.0027 ( 59.93%) -0.7741* H 17 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0005 -0.0001 0.0132 -0.0224 0.0000 60. (0.01774) BD*( 1) C 1- H 18 ( 40.65%) 0.6376* C 1 s( 26.72%)p 2.74( 73.18%)d 0.00( 0.10%) 0.0000 -0.5167 -0.0118 0.0013 -0.0005 0.4809 0.0019 -0.0012 -0.0009 -0.0299 -0.0164 0.0026 0.0032 -0.7066 -0.0045 0.0001 0.0015 0.0046 0.0009 0.0252 0.0002 -0.0001 0.0012 -0.0099 -0.0013 -0.0160 0.0011 ( 59.35%) -0.7704* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0039 0.0000 -0.0134 -0.0016 0.0196 61. (0.01774) BD*( 1) C 1- H 19 ( 40.65%) 0.6376* C 1 s( 26.72%)p 2.74( 73.18%)d 0.00( 0.10%) 0.0000 -0.5167 -0.0118 0.0013 -0.0005 0.4809 0.0019 -0.0012 -0.0009 -0.0299 -0.0164 0.0026 0.0032 0.7066 0.0045 -0.0001 -0.0015 0.0046 0.0009 -0.0252 -0.0002 0.0001 -0.0012 -0.0099 -0.0013 -0.0160 0.0011 ( 59.35%) -0.7704* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0039 0.0000 -0.0134 -0.0016 -0.0196 62. (0.02794) BD*( 1) O 2- C 3 ( 32.37%) 0.5689* O 2 s( 32.75%)p 2.05( 67.06%)d 0.01( 0.19%) 0.0000 -0.5722 0.0056 -0.0028 0.0002 0.3397 -0.0012 -0.0008 -0.0017 -0.7449 0.0144 0.0060 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0343 0.0016 0.0000 0.0000 0.0000 0.0000 0.0122 0.0009 0.0249 -0.0003 ( 67.63%) -0.8224* C 3 s( 25.27%)p 2.95( 74.59%)d 0.01( 0.14%) 0.0000 -0.5024 0.0170 0.0044 0.0010 -0.2836 0.0273 0.0026 -0.0036 0.8147 -0.0315 -0.0076 0.0021 0.0000 0.0000 0.0000 0.0000 0.0179 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0212 -0.0079 0.0201 -0.0024 63. (0.02420) BD*( 1) C 3- C 4 ( 49.29%) 0.7021* C 3 s( 39.93%)p 1.50( 60.00%)d 0.00( 0.07%) 0.0000 0.6319 -0.0026 0.0041 0.0001 -0.7644 0.0065 0.0071 0.0015 0.1239 0.0134 -0.0052 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0028 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0064 -0.0179 -0.0080 ( 50.71%) -0.7121* C 4 s( 35.31%)p 1.83( 64.53%)d 0.00( 0.16%) 0.0000 0.5941 -0.0119 0.0006 0.7719 -0.0040 -0.0076 0.0015 -0.2197 0.0320 -0.0050 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0053 0.0000 0.0000 0.0000 0.0000 0.0214 -0.0076 -0.0316 0.0055 64. (0.36739) BD*( 2) C 3- C 4 ( 49.68%) 0.7048* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0118 -0.0114 -0.0014 0.0000 0.0000 0.0150 0.0002 -0.0162 -0.0063 0.0000 0.0000 0.0000 0.0000 ( 50.32%) -0.7094* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0132 -0.0154 -0.0011 0.0000 0.0000 -0.0234 -0.0030 -0.0041 0.0016 0.0000 0.0000 0.0000 0.0000 65. (0.03709) BD*( 1) C 3- C 8 ( 49.81%) 0.7058* C 3 s( 34.53%)p 1.89( 65.38%)d 0.00( 0.09%) 0.0000 -0.5876 -0.0108 0.0022 -0.0006 -0.5779 0.0107 0.0001 -0.0002 -0.5646 -0.0303 0.0054 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0011 0.0173 0.0064 ( 50.19%) -0.7084* C 8 s( 35.82%)p 1.79( 64.09%)d 0.00( 0.09%) 0.0000 -0.5984 -0.0101 0.0033 -0.0001 0.5056 -0.0133 0.0059 0.0013 0.6205 0.0029 0.0035 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0218 0.0056 0.0000 0.0000 0.0000 0.0000 0.0070 0.0006 0.0176 0.0057 66. (0.01969) BD*( 1) C 4- C 5 ( 50.76%) 0.7125* C 4 s( 36.19%)p 1.76( 63.67%)d 0.00( 0.14%) 0.0000 0.6016 -0.0005 0.0006 -0.2483 0.0231 -0.0026 -0.0009 0.7579 0.0038 -0.0105 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0048 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0169 0.0070 -0.0305 0.0057 ( 49.24%) -0.7017* C 5 s( 33.27%)p 2.00( 66.62%)d 0.00( 0.10%) 0.0000 0.5767 -0.0083 -0.0120 0.0003 0.2527 0.0156 -0.0044 -0.0019 -0.7758 0.0135 0.0027 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0123 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0076 -0.0237 -0.0084 67. (0.01679) BD*( 1) C 4- H 16 ( 39.06%) 0.6250* C 4 s( 28.23%)p 2.54( 71.71%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0104 0.0008 0.5837 -0.0001 -0.0044 -0.0017 0.6135 0.0005 -0.0032 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0124 0.0091 0.0000 0.0000 0.0000 0.0000 0.0025 -0.0002 0.0180 -0.0026 ( 60.94%) -0.7806* H 16 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0035 -0.0016 -0.0191 -0.0188 0.0000 68. (0.03414) BD*( 1) C 5- C 6 ( 48.99%) 0.6999* C 5 s( 35.80%)p 1.79( 64.13%)d 0.00( 0.08%) 0.0000 -0.5981 0.0118 -0.0082 -0.0006 -0.5151 -0.0142 0.0069 0.0028 -0.6126 0.0195 -0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0080 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0033 0.0185 0.0033 ( 51.01%) -0.7142* C 6 s( 39.05%)p 1.56( 60.85%)d 0.00( 0.10%) 0.0000 -0.6247 0.0138 -0.0064 0.0008 0.5909 -0.0132 -0.0016 0.0015 0.5089 0.0089 -0.0034 0.0047 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0128 0.0000 0.0000 0.0000 0.0000 0.0080 0.0022 0.0241 0.0006 69. (0.45715) BD*( 2) C 5- C 6 ( 48.41%) 0.6957* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0028 -0.0112 0.0027 0.0000 0.0000 -0.0093 0.0029 -0.0031 0.0058 0.0000 0.0000 0.0000 0.0000 ( 51.59%) -0.7183* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0141 -0.0064 0.0001 0.0000 0.0000 0.0059 0.0031 0.0052 0.0104 0.0000 0.0000 0.0000 0.0000 70. (0.06403) BD*( 1) C 5- C 13 ( 46.48%) 0.6817* C 5 s( 30.84%)p 2.24( 69.10%)d 0.00( 0.06%) 0.0000 -0.5551 -0.0125 -0.0035 0.0011 0.8182 0.0069 -0.0019 0.0020 -0.1462 -0.0075 -0.0023 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0041 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0058 0.0159 0.0047 ( 53.52%) -0.7316* C 13 s( 37.17%)p 1.69( 62.75%)d 0.00( 0.08%) 0.0000 -0.6096 -0.0035 0.0046 0.0011 -0.7910 -0.0044 0.0075 0.0033 0.0414 -0.0055 -0.0028 0.0006 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0249 -0.0010 0.0120 0.0036 71. (0.01924) BD*( 1) C 6- C 7 ( 50.20%) 0.7085* C 6 s( 38.27%)p 1.61( 61.61%)d 0.00( 0.11%) 0.0000 0.6185 -0.0126 -0.0076 0.0005 0.7724 -0.0180 -0.0018 0.0044 -0.1368 -0.0203 0.0007 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0142 -0.0266 0.0003 ( 49.80%) -0.7057* C 7 s( 36.79%)p 1.71( 63.08%)d 0.00( 0.13%) 0.0000 0.6061 -0.0232 -0.0020 -0.0003 -0.7649 0.0055 0.0089 -0.0007 0.2097 -0.0402 0.0038 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0067 0.0000 0.0000 0.0000 0.0000 0.0236 -0.0061 -0.0255 -0.0022 72. (0.03317) BD*( 1) C 6-Br 12 ( 49.26%) 0.7019* C 6 s( 22.48%)p 3.43( 77.14%)d 0.02( 0.38%) 0.0000 0.4732 0.0297 0.0004 0.0003 -0.2292 -0.0057 0.0031 0.0012 0.8476 0.0190 -0.0071 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0421 -0.0006 -0.0390 0.0111 ( 50.74%) -0.7123*Br 12 s( 12.62%)p 6.89( 86.94%)d 0.03( 0.44%) 0.0000 0.0000 0.0000 0.3533 0.0374 0.0034 -0.0002 0.0000 0.0000 0.0000 0.0000 0.1824 -0.0139 -0.0002 -0.0006 -0.0002 0.0000 0.0000 0.0000 -0.9127 0.0531 -0.0009 0.0017 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 0.0009 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0512 0.0032 -0.0014 0.0000 -0.0345 0.0002 -0.0008 73. (0.02322) BD*( 1) C 7- C 8 ( 50.63%) 0.7116* C 7 s( 34.38%)p 1.90( 65.47%)d 0.00( 0.15%) 0.0000 -0.5863 0.0074 -0.0007 -0.0016 -0.2544 0.0371 -0.0055 0.0004 0.7671 -0.0015 -0.0086 0.0039 0.0000 0.0000 0.0000 0.0000 0.0117 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0245 -0.0052 0.0265 0.0030 ( 49.37%) -0.7026* C 8 s( 38.07%)p 1.63( 61.87%)d 0.00( 0.05%) 0.0000 -0.6170 -0.0046 -0.0023 -0.0007 0.2008 -0.0349 0.0064 0.0015 -0.7597 0.0009 -0.0057 0.0014 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0076 0.0138 0.0025 74. (0.36420) BD*( 2) C 7- C 8 ( 47.09%) 0.6862* C 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9992 -0.0209 -0.0191 0.0015 0.0000 0.0000 0.0130 -0.0037 0.0262 -0.0008 0.0000 0.0000 0.0000 0.0000 ( 52.91%) -0.7274* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 0.0171 0.0185 -0.0056 0.0000 0.0000 0.0205 0.0088 -0.0132 0.0022 0.0000 0.0000 0.0000 0.0000 75. (0.01356) BD*( 1) C 7- H 11 ( 37.94%) 0.6159* C 7 s( 28.71%)p 2.48( 71.24%)d 0.00( 0.05%) 0.0000 -0.5353 -0.0237 -0.0008 0.0009 -0.5892 -0.0038 0.0049 0.0012 -0.6043 -0.0064 0.0056 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.0009 0.0157 0.0022 ( 62.06%) -0.7878* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0023 0.0015 0.0173 0.0176 0.0000 76. (0.01778) BD*( 1) C 8- O 9 ( 66.50%) 0.8155* C 8 s( 25.80%)p 2.87( 74.06%)d 0.01( 0.14%) 0.0000 0.5072 -0.0272 0.0005 -0.0015 0.8373 0.0475 0.0073 -0.0064 -0.1927 0.0070 -0.0025 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0026 0.0000 0.0000 0.0000 0.0000 0.0182 -0.0181 -0.0218 0.0005 ( 33.50%) -0.5788* O 9 s( 33.91%)p 1.94( 65.83%)d 0.01( 0.26%) 0.0000 0.5823 0.0014 -0.0025 -0.0004 -0.7921 0.0088 -0.0046 0.0020 0.1754 -0.0047 -0.0035 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0416 0.0031 -0.0291 -0.0004 77. (0.01232) BD*( 1) O 9- H 10 ( 24.79%) 0.4979* O 9 s( 21.20%)p 3.70( 78.48%)d 0.02( 0.33%) 0.0000 -0.4604 0.0061 0.0001 -0.0002 -0.1433 0.0211 0.0086 0.0003 0.8737 -0.0181 0.0021 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0019 0.0000 0.0000 0.0000 0.0000 0.0441 0.0018 0.0297 -0.0015 ( 75.21%) -0.8672* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0056 0.0006 0.0044 -0.0305 0.0000 78. (0.00405) BD*( 1) C 13- O 14 ( 65.25%) 0.8078* C 13 s( 33.25%)p 2.00( 66.61%)d 0.00( 0.14%) 0.0000 0.5713 -0.0784 0.0034 -0.0002 -0.4028 0.0581 -0.0004 0.0005 0.7053 -0.0553 -0.0027 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0253 0.0102 0.0000 0.0000 0.0000 0.0000 -0.0170 0.0052 -0.0174 0.0043 ( 34.75%) -0.5895* O 14 s( 41.34%)p 1.41( 58.17%)d 0.01( 0.49%) 0.0000 0.6427 -0.0202 0.0000 0.0000 0.3820 -0.0008 -0.0036 -0.0003 -0.6600 0.0133 0.0030 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0539 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0292 -0.0010 -0.0330 -0.0006 79. (0.13002) BD*( 2) C 13- O 14 ( 66.67%) 0.8165* C 13 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0250 0.0191 0.0002 0.0000 0.0000 -0.0180 0.0004 0.0329 -0.0032 0.0000 0.0000 0.0000 0.0000 ( 33.33%) -0.5773* O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0163 0.0008 -0.0024 0.0000 0.0000 0.0294 0.0004 -0.0495 -0.0008 0.0000 0.0000 0.0000 0.0000 80. (0.07038) BD*( 1) C 13- H 15 ( 43.14%) 0.6568* C 13 s( 29.93%)p 2.34( 69.99%)d 0.00( 0.08%) 0.0000 -0.5454 -0.0431 -0.0021 -0.0008 0.4567 -0.0063 -0.0028 0.0049 0.7003 0.0281 -0.0053 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0216 0.0007 0.0000 0.0000 0.0000 0.0000 0.0149 0.0023 0.0102 0.0038 ( 56.86%) -0.7541* H 15 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0104 0.0009 -0.0180 -0.0249 0.0000 81. (0.00239) RY ( 1) C 1 s( 25.45%)p 2.08( 52.85%)d 0.85( 21.70%) 0.0000 0.0113 0.5032 0.0178 -0.0291 0.0570 0.2241 -0.1638 0.0904 0.0276 0.6585 0.0003 0.0750 0.0000 0.0000 0.0000 0.0000 0.1204 0.0313 0.0000 0.0000 0.0000 0.0000 0.4350 0.0905 0.0619 -0.0176 82. (0.00139) RY ( 2) C 1 s( 0.17%)p99.99( 95.64%)d24.41( 4.19%) 0.0000 -0.0189 -0.0233 0.0158 0.0238 -0.0063 -0.9100 0.1247 0.0412 -0.0425 0.3111 0.0717 -0.0854 0.0000 0.0000 0.0000 0.0000 0.1307 0.0319 0.0000 0.0000 0.0000 0.0000 0.0552 -0.1022 0.0877 0.0504 83. (0.00120) RY ( 3) C 1 s( 0.00%)p 1.00( 17.29%)d 4.78( 82.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 -0.3153 -0.2409 0.1227 0.0000 0.0000 0.4909 -0.1225 0.7429 0.1384 0.0000 0.0000 0.0000 0.0000 84. (0.00020) RY ( 4) C 1 s( 0.00%)p 1.00( 75.18%)d 0.33( 24.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.8650 -0.0545 -0.0211 0.0000 0.0000 0.4681 0.0919 0.0806 -0.1188 0.0000 0.0000 0.0000 0.0000 85. (0.00019) RY ( 5) C 1 s( 3.86%)p10.42( 40.17%)d14.52( 55.98%) 0.0000 0.0044 -0.1150 0.1565 0.0286 -0.0020 0.0045 -0.2343 0.2431 -0.0176 -0.4201 0.3256 0.0693 0.0000 0.0000 0.0000 0.0000 0.3834 -0.0060 0.0000 0.0000 0.0000 0.0000 0.5316 -0.2690 0.2345 0.0526 86. (0.00010) RY ( 6) C 1 s( 9.08%)p 2.01( 18.29%)d 8.00( 72.63%) 0.0000 0.0010 0.2877 0.0584 0.0679 -0.0016 0.0106 -0.1351 0.0059 -0.0160 -0.1089 -0.3860 0.0585 0.0000 0.0000 0.0000 0.0000 0.5668 0.2319 0.0000 0.0000 0.0000 0.0000 -0.4329 0.0031 0.2720 0.2998 87. (0.00004) RY ( 7) C 1 s( 0.00%)p 1.00( 22.70%)d 3.41( 77.30%) 88. (0.00003) RY ( 8) C 1 s( 1.54%)p29.00( 44.68%)d34.90( 53.78%) 89. (0.00001) RY ( 9) C 1 s( 49.26%)p 0.39( 19.45%)d 0.64( 31.29%) 90. (0.00001) RY (10) C 1 s( 21.71%)p 2.42( 52.60%)d 1.18( 25.70%) 91. (0.00000) RY (11) C 1 s( 0.00%)p 1.00( 77.76%)d 0.29( 22.24%) 92. (0.00000) RY (12) C 1 s( 19.95%)p 1.95( 38.88%)d 2.06( 41.17%) 93. (0.00000) RY (13) C 1 s( 26.06%)p 1.77( 46.19%)d 1.06( 27.75%) 94. (0.00000) RY (14) C 1 s( 17.65%)p 2.01( 35.49%)d 2.65( 46.86%) 95. (0.00000) RY (15) C 1 s( 26.36%)p 1.92( 50.51%)d 0.88( 23.14%) 96. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 69.45%)d 0.44( 30.55%) 97. (0.00000) RY (17) C 1 s( 9.40%)p 1.18( 11.10%)d 8.46( 79.50%) 98. (0.00000) RY (18) C 1 s( 76.19%)p 0.22( 16.89%)d 0.09( 6.92%) 99. (0.00000) RY (19) C 1 s( 11.24%)p 4.71( 52.89%)d 3.19( 35.87%) 100. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 32.32%)d 2.09( 67.68%) 101. (0.00000) RY (21) C 1 s( 0.00%)p 1.00( 5.42%)d17.44( 94.58%) 102. (0.00000) RY (22) C 1 s( 1.94%)p12.84( 24.90%)d37.71( 73.16%) 103. (0.00507) RY ( 1) O 2 s( 0.00%)p 1.00( 98.27%)d 0.02( 1.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.9895 0.0603 0.0021 0.0000 0.0000 0.1096 0.0317 -0.0651 -0.0018 0.0000 0.0000 0.0000 0.0000 104. (0.00368) RY ( 2) O 2 s( 6.99%)p12.79( 89.43%)d 0.51( 3.58%) 0.0000 0.0044 0.2389 0.1130 -0.0022 -0.0188 0.9416 0.0205 -0.0007 -0.0101 -0.0723 0.0317 -0.0247 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0258 0.0000 0.0000 0.0000 0.0000 0.1578 0.0907 0.0407 0.0100 105. (0.00096) RY ( 3) O 2 s( 16.82%)p 4.09( 68.84%)d 0.85( 14.33%) 0.0000 0.0151 0.4033 0.0733 0.0056 -0.0107 -0.1948 0.4375 0.0216 0.0097 -0.0152 0.6768 0.0055 0.0000 0.0000 0.0000 0.0000 0.1215 0.0410 0.0000 0.0000 0.0000 0.0000 0.2095 0.0700 0.2777 -0.0315 106. (0.00034) RY ( 4) O 2 s( 17.84%)p 4.37( 77.93%)d 0.24( 4.23%) 0.0000 0.0049 -0.2974 0.2996 0.0105 -0.0037 -0.0232 0.5826 0.0168 -0.0185 -0.5924 -0.2960 -0.0117 0.0000 0.0000 0.0000 0.0000 0.0473 -0.1272 0.0000 0.0000 0.0000 0.0000 -0.0254 0.1166 0.0966 0.0188 107. (0.00019) RY ( 5) O 2 s( 32.05%)p 0.61( 19.60%)d 1.51( 48.35%) 0.0000 0.0064 0.5241 0.2137 0.0112 -0.0126 -0.1503 0.1348 0.0224 -0.0359 0.1367 -0.3659 -0.0268 0.0000 0.0000 0.0000 0.0000 -0.6752 -0.0989 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.0854 0.1009 0.0187 108. (0.00015) RY ( 6) O 2 s( 13.89%)p 5.66( 78.60%)d 0.54( 7.51%) 0.0000 0.0033 0.3672 0.0634 -0.0023 -0.0089 -0.1444 -0.5055 0.0227 -0.0163 -0.7126 0.0317 0.0069 0.0000 0.0000 0.0000 0.0000 0.0268 0.2616 0.0000 0.0000 0.0000 0.0000 0.0254 0.0392 -0.0481 0.0382 109. (0.00015) RY ( 7) O 2 s( 0.00%)p 1.00( 3.18%)d30.48( 96.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 0.0435 0.1702 0.0293 0.0000 0.0000 -0.0208 0.1003 0.8184 0.5366 0.0000 0.0000 0.0000 0.0000 110. (0.00011) RY ( 8) O 2 s( 0.00%)p 1.00( 82.21%)d 0.22( 17.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0431 0.9054 -0.0207 0.0000 0.0000 -0.2999 0.1618 -0.2440 0.0478 0.0000 0.0000 0.0000 0.0000 111. (0.00006) RY ( 9) O 2 s( 4.08%)p 2.87( 11.70%)d20.65( 84.23%) 112. (0.00004) RY (10) O 2 s( 30.86%)p 0.58( 17.78%)d 1.66( 51.36%) 113. (0.00002) RY (11) O 2 s( 60.16%)p 0.36( 21.86%)d 0.30( 17.98%) 114. (0.00002) RY (12) O 2 s( 0.00%)p 1.00( 12.78%)d 6.82( 87.22%) 115. (0.00001) RY (13) O 2 s( 5.15%)p 3.06( 15.79%)d15.34( 79.06%) 116. (0.00000) RY (14) O 2 s( 4.64%)p13.17( 61.11%)d 7.38( 34.25%) 117. (0.00000) RY (15) O 2 s( 0.21%)p99.99( 92.86%)d33.64( 6.94%) 118. (0.00000) RY (16) O 2 s( 6.49%)p 5.35( 34.70%)d 9.06( 58.81%) 119. (0.00000) RY (17) O 2 s( 0.00%)p 1.00( 17.19%)d 4.82( 82.81%) 120. (0.00000) RY (18) O 2 s( 0.00%)p 1.00( 3.77%)d25.54( 96.23%) 121. (0.00000) RY (19) O 2 s( 0.00%)p 1.00( 82.71%)d 0.21( 17.29%) 122. (0.00000) RY (20) O 2 s( 8.00%)p 0.84( 6.70%)d10.66( 85.29%) 123. (0.00000) RY (21) O 2 s( 82.60%)p 0.02( 2.03%)d 0.19( 15.37%) 124. (0.00000) RY (22) O 2 s( 10.22%)p 0.15( 1.53%)d 8.64( 88.25%) 125. (0.00538) RY ( 1) C 3 s( 0.96%)p98.14( 94.14%)d 5.11( 4.90%) 0.0000 0.0387 0.0871 -0.0044 -0.0220 0.0258 0.6574 -0.0261 0.1205 -0.0127 -0.6959 -0.0795 -0.0508 0.0000 0.0000 0.0000 0.0000 -0.1715 0.0947 0.0000 0.0000 0.0000 0.0000 0.0514 0.0862 -0.0166 0.0171 126. (0.00338) RY ( 2) C 3 s( 0.36%)p99.99( 90.35%)d25.90( 9.29%) 0.0000 0.0103 0.0064 0.0581 0.0083 0.0030 -0.6929 0.2318 0.0164 0.0127 -0.5946 -0.0216 0.1235 0.0000 0.0000 0.0000 0.0000 -0.2133 0.1787 0.0000 0.0000 0.0000 0.0000 0.0516 -0.0743 -0.0671 -0.0530 127. (0.00152) RY ( 3) C 3 s( 0.00%)p 1.00( 1.98%)d49.56( 98.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0191 0.0778 -0.1027 0.0530 0.0000 0.0000 -0.4109 0.0252 0.8977 0.0699 0.0000 0.0000 0.0000 0.0000 128. (0.00132) RY ( 4) C 3 s( 48.72%)p 0.22( 10.71%)d 0.83( 40.57%) 0.0000 0.0059 0.6965 -0.0450 0.0001 0.0070 -0.0227 0.2155 0.1474 -0.0219 0.1265 -0.0934 -0.1147 0.0000 0.0000 0.0000 0.0000 -0.1185 -0.0881 0.0000 0.0000 0.0000 0.0000 0.4510 -0.2162 0.2797 0.2358 129. (0.00080) RY ( 5) C 3 s( 0.00%)p 1.00( 44.55%)d 1.24( 55.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.6484 -0.1282 -0.0927 0.0000 0.0000 -0.6359 0.1003 -0.3485 -0.1365 0.0000 0.0000 0.0000 0.0000 130. (0.00061) RY ( 6) C 3 s( 27.24%)p 0.65( 17.71%)d 2.02( 55.04%) 0.0000 -0.0104 0.2062 0.4792 -0.0100 0.0006 0.0266 0.3418 -0.2256 -0.0124 0.0350 0.0519 -0.0681 0.0000 0.0000 0.0000 0.0000 0.1520 -0.0999 0.0000 0.0000 0.0000 0.0000 0.2055 0.6019 -0.2652 -0.2064 131. (0.00038) RY ( 7) C 3 s( 0.00%)p 1.00( 65.90%)d 0.52( 34.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.7024 0.3765 -0.1543 0.0000 0.0000 0.4845 -0.1462 0.2009 0.2110 0.0000 0.0000 0.0000 0.0000 132. (0.00028) RY ( 8) C 3 s( 5.83%)p 4.81( 28.06%)d11.33( 66.10%) 0.0000 0.0022 0.1883 0.1234 -0.0873 0.0001 0.0756 0.2174 0.0537 0.0089 -0.0143 0.4713 0.0482 0.0000 0.0000 0.0000 0.0000 -0.3226 -0.5111 0.0000 0.0000 0.0000 0.0000 -0.4437 -0.2568 -0.1220 -0.1344 133. (0.00026) RY ( 9) C 3 s( 17.68%)p 1.71( 30.28%)d 2.94( 52.05%) 0.0000 0.0076 0.3495 -0.2315 0.0305 -0.0160 -0.0735 -0.1059 0.1683 0.0109 -0.0132 0.4641 0.2048 0.0000 0.0000 0.0000 0.0000 0.1350 0.3403 0.0000 0.0000 0.0000 0.0000 -0.3178 0.4573 0.1758 0.2131 134. (0.00016) RY (10) C 3 s( 14.89%)p 4.45( 66.22%)d 1.27( 18.89%) 0.0000 -0.0162 0.1156 0.3667 0.0281 0.0047 0.0493 -0.2853 0.4654 0.0015 0.1838 -0.0949 0.5647 0.0000 0.0000 0.0000 0.0000 -0.1688 0.1747 0.0000 0.0000 0.0000 0.0000 0.1269 -0.0887 -0.2713 -0.1798 135. (0.00011) RY (11) C 3 s( 3.31%)p18.57( 61.46%)d10.64( 35.23%) 0.0000 0.0157 -0.0382 0.1714 0.0450 0.0002 -0.1619 -0.5920 0.0637 -0.0116 -0.2434 0.3951 -0.1355 0.0000 0.0000 0.0000 0.0000 0.2227 -0.3818 0.0000 0.0000 0.0000 0.0000 0.3666 0.0149 0.1440 -0.0385 136. (0.00009) RY (12) C 3 s( 0.00%)p 1.00( 7.41%)d12.50( 92.59%) 137. (0.00008) RY (13) C 3 s( 49.33%)p 0.18( 9.11%)d 0.84( 41.56%) 138. (0.00004) RY (14) C 3 s( 1.32%)p37.15( 48.99%)d37.68( 49.69%) 139. (0.00003) RY (15) C 3 s( 0.00%)p 1.00( 19.05%)d 4.25( 80.95%) 140. (0.00003) RY (16) C 3 s( 12.84%)p 3.20( 41.13%)d 3.58( 46.03%) 141. (0.00002) RY (17) C 3 s( 66.25%)p 0.31( 20.25%)d 0.20( 13.50%) 142. (0.00001) RY (18) C 3 s( 27.61%)p 2.30( 63.59%)d 0.32( 8.79%) 143. (0.00001) RY (19) C 3 s( 23.67%)p 0.65( 15.33%)d 2.58( 61.00%) 144. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 73.38%)d 0.36( 26.62%) 145. (0.00000) RY (21) C 3 s( 0.27%)p10.05( 2.69%)d99.99( 97.04%) 146. (0.00000) RY (22) C 3 s( 0.00%)p 1.00( 87.78%)d 0.14( 12.22%) 147. (0.00455) RY ( 1) C 4 s( 0.24%)p99.99( 94.21%)d23.42( 5.55%) 0.0000 -0.0206 0.0437 0.0057 -0.0051 0.8418 -0.0267 0.0036 -0.0158 0.4783 -0.0608 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0305 0.2258 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.0566 0.0061 -0.0002 148. (0.00184) RY ( 2) C 4 s( 2.24%)p42.21( 94.46%)d 1.48( 3.30%) 0.0000 0.0127 0.1488 -0.0090 0.0268 0.4815 0.1361 -0.1195 -0.0088 -0.7882 0.2399 -0.0169 0.0000 0.0000 0.0000 0.0000 -0.0808 -0.0932 0.0000 0.0000 0.0000 0.0000 -0.0423 -0.1235 -0.0265 0.0083 149. (0.00106) RY ( 3) C 4 s( 0.00%)p 1.00( 83.42%)d 0.20( 16.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0178 0.8856 0.2173 0.0498 0.0000 0.0000 0.1759 -0.0036 -0.3664 -0.0251 0.0000 0.0000 0.0000 0.0000 150. (0.00085) RY ( 4) C 4 s( 0.00%)p 1.00( 8.61%)d10.62( 91.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.2619 -0.1287 -0.0268 0.0000 0.0000 0.8671 0.0803 -0.2776 -0.2804 0.0000 0.0000 0.0000 0.0000 151. (0.00039) RY ( 5) C 4 s( 29.00%)p 1.40( 40.59%)d 1.05( 30.42%) 0.0000 -0.0037 0.5369 0.0411 0.0113 -0.1535 0.1365 -0.0647 0.0056 0.1344 0.5841 -0.0063 0.0000 0.0000 0.0000 0.0000 0.2953 0.3528 0.0000 0.0000 0.0000 0.0000 -0.1635 0.1759 -0.1716 0.0733 152. (0.00034) RY ( 6) C 4 s( 2.41%)p14.80( 35.60%)d25.76( 61.99%) 0.0000 -0.0041 0.1534 0.0226 -0.0049 -0.0174 0.0449 0.2737 -0.0031 0.1965 0.2636 -0.4131 0.0000 0.0000 0.0000 0.0000 -0.7058 -0.2484 0.0000 0.0000 0.0000 0.0000 -0.2282 -0.0466 -0.0693 -0.0308 153. (0.00026) RY ( 7) C 4 s( 38.09%)p 0.70( 26.82%)d 0.92( 35.09%) 0.0000 0.0231 0.6160 0.0308 0.0175 -0.0149 0.2437 -0.1134 0.0005 0.0231 -0.4325 0.0883 0.0000 0.0000 0.0000 0.0000 -0.0446 -0.1750 0.0000 0.0000 0.0000 0.0000 -0.1294 0.1545 0.4794 -0.2188 154. (0.00023) RY ( 8) C 4 s( 0.00%)p 1.00( 9.41%)d 9.63( 90.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.2047 0.2274 0.0145 0.0000 0.0000 0.3286 -0.3438 0.8055 -0.1760 0.0000 0.0000 0.0000 0.0000 155. (0.00019) RY ( 9) C 4 s( 1.89%)p28.05( 52.89%)d23.99( 45.23%) 0.0000 0.0042 0.1328 -0.0348 -0.0143 0.0197 -0.4203 -0.4002 0.0069 0.0968 0.3005 0.3029 0.0000 0.0000 0.0000 0.0000 -0.3361 -0.1288 0.0000 0.0000 0.0000 0.0000 0.5138 0.1934 0.1300 -0.0664 156. (0.00014) RY (10) C 4 s( 5.71%)p 9.99( 57.05%)d 6.52( 37.24%) 0.0000 -0.0042 0.2230 0.0857 0.0056 -0.0580 -0.7184 -0.0555 -0.0093 -0.0884 -0.1554 0.1257 0.0000 0.0000 0.0000 0.0000 -0.0277 0.1129 0.0000 0.0000 0.0000 0.0000 -0.4867 -0.3396 -0.0573 0.0590 157. (0.00005) RY (11) C 4 s( 9.64%)p 3.86( 37.22%)d 5.51( 53.14%) 158. (0.00004) RY (12) C 4 s( 7.36%)p 9.60( 70.64%)d 2.99( 22.00%) 159. (0.00002) RY (13) C 4 s( 16.01%)p 0.93( 14.86%)d 4.32( 69.13%) 160. (0.00001) RY (14) C 4 s( 0.00%)p 1.00( 80.28%)d 0.25( 19.72%) 161. (0.00001) RY (15) C 4 s( 0.44%)p86.55( 37.69%)d99.99( 61.87%) 162. (0.00001) RY (16) C 4 s( 0.00%)p 1.00( 28.63%)d 2.49( 71.37%) 163. (0.00001) RY (17) C 4 s( 2.36%)p 8.84( 20.83%)d32.59( 76.82%) 164. (0.00000) RY (18) C 4 s( 74.86%)p 0.09( 6.73%)d 0.25( 18.41%) 165. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 76.61%)d 0.31( 23.39%) 166. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 13.10%)d 6.64( 86.90%) 167. (0.00000) RY (21) C 4 s( 10.04%)p 1.05( 10.51%)d 7.92( 79.45%) 168. (0.00753) RY ( 1) C 5 s( 1.45%)p65.22( 94.73%)d 2.63( 3.81%) 0.0000 0.0061 -0.0449 0.1109 -0.0130 0.0215 -0.6683 -0.0602 -0.0080 0.0088 0.7031 0.0453 0.0089 0.0000 0.0000 0.0000 0.0000 0.0180 -0.0129 0.0000 0.0000 0.0000 0.0000 0.0736 -0.1638 -0.0563 -0.0472 169. (0.00324) RY ( 2) C 5 s( 3.19%)p27.99( 89.19%)d 2.39( 7.62%) 0.0000 -0.0071 -0.0219 0.1770 0.0001 -0.0064 0.6767 -0.1021 -0.0269 0.0113 0.6381 -0.1245 0.0023 0.0000 0.0000 0.0000 0.0000 0.0266 -0.2434 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0787 0.0770 0.0625 170. (0.00126) RY ( 3) C 5 s( 0.00%)p 1.00( 80.07%)d 0.25( 19.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.8869 0.1050 -0.0556 0.0000 0.0000 0.3042 0.1020 0.2995 -0.0814 0.0000 0.0000 0.0000 0.0000 171. (0.00098) RY ( 4) C 5 s( 64.43%)p 0.27( 17.51%)d 0.28( 18.05%) 0.0000 0.0082 0.7953 0.1029 0.0346 0.0196 0.0276 0.2120 0.0192 -0.0093 0.0603 0.3131 -0.1640 0.0000 0.0000 0.0000 0.0000 0.2399 0.0783 0.0000 0.0000 0.0000 0.0000 0.2931 0.0825 0.1457 0.0544 172. (0.00062) RY ( 5) C 5 s( 25.95%)p 1.15( 29.88%)d 1.70( 44.17%) 0.0000 0.0047 0.4315 -0.2704 -0.0135 -0.0006 0.0014 -0.2237 0.1322 0.0092 0.0804 -0.4664 0.0853 0.0000 0.0000 0.0000 0.0000 0.1696 0.2682 0.0000 0.0000 0.0000 0.0000 -0.5296 -0.2460 -0.0050 -0.0044 173. (0.00049) RY ( 6) C 5 s( 5.49%)p13.17( 72.28%)d 4.05( 22.23%) 0.0000 0.0063 -0.0195 0.2263 0.0570 0.0098 -0.0665 0.3873 0.0251 -0.0071 -0.0138 -0.7531 -0.0140 0.0000 0.0000 0.0000 0.0000 -0.0363 0.2054 0.0000 0.0000 0.0000 0.0000 0.3928 0.1451 0.0522 0.0268 174. (0.00047) RY ( 7) C 5 s( 0.00%)p 1.00( 4.99%)d19.03( 95.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.2115 0.0455 -0.0560 0.0000 0.0000 -0.2886 -0.1653 0.8865 -0.2313 0.0000 0.0000 0.0000 0.0000 175. (0.00036) RY ( 8) C 5 s( 0.00%)p 1.00( 13.66%)d 6.32( 86.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 -0.3431 -0.1303 0.0430 0.0000 0.0000 0.8397 0.0216 0.1050 -0.3832 0.0000 0.0000 0.0000 0.0000 176. (0.00019) RY ( 9) C 5 s( 22.46%)p 1.51( 33.93%)d 1.94( 43.61%) 0.0000 0.0161 -0.0342 0.4712 0.0332 -0.0029 -0.1071 -0.4968 -0.1470 -0.0114 -0.1191 0.0178 0.2117 0.0000 0.0000 0.0000 0.0000 0.0607 0.2529 0.0000 0.0000 0.0000 0.0000 -0.0340 0.1677 0.4614 0.3554 177. (0.00015) RY (10) C 5 s( 8.46%)p 1.87( 15.80%)d 8.95( 75.74%) 0.0000 0.0019 0.1138 0.2387 -0.1213 -0.0100 -0.2287 0.1722 -0.1657 -0.0122 -0.1344 -0.1662 0.0516 0.0000 0.0000 0.0000 0.0000 0.3050 -0.6423 0.0000 0.0000 0.0000 0.0000 -0.3822 0.3188 -0.0553 0.0308 178. (0.00013) RY (11) C 5 s( 32.53%)p 0.44( 14.17%)d 1.64( 53.30%) 0.0000 -0.0051 -0.1679 0.5449 -0.0115 -0.0050 0.1347 0.2837 -0.0758 -0.0128 -0.0774 0.1159 -0.1330 0.0000 0.0000 0.0000 0.0000 0.3288 0.2194 0.0000 0.0000 0.0000 0.0000 -0.2143 -0.5509 -0.1561 -0.0547 179. (0.00006) RY (12) C 5 s( 0.00%)p 1.00( 2.45%)d39.86( 97.55%) 180. (0.00005) RY (13) C 5 s( 7.23%)p 2.80( 20.23%)d10.03( 72.54%) 181. (0.00005) RY (14) C 5 s( 20.31%)p 2.28( 46.34%)d 1.64( 33.35%) 182. (0.00003) RY (15) C 5 s( 7.38%)p 2.01( 14.83%)d10.53( 77.78%) 183. (0.00001) RY (16) C 5 s( 22.17%)p 2.15( 47.74%)d 1.36( 30.10%) 184. (0.00001) RY (17) C 5 s( 0.00%)p 1.00( 84.84%)d 0.18( 15.16%) 185. (0.00000) RY (18) C 5 s( 55.61%)p 0.42( 23.37%)d 0.38( 21.02%) 186. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 14.56%)d 5.87( 85.44%) 187. (0.00000) RY (20) C 5 s( 13.90%)p 5.55( 77.09%)d 0.65( 9.01%) 188. (0.00000) RY (21) C 5 s( 9.53%)p 0.32( 3.05%)d 9.18( 87.43%) 189. (0.00000) RY (22) C 5 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 190. (0.00636) RY ( 1) C 6 s( 1.20%)p77.49( 92.66%)d 5.14( 6.14%) 0.0000 0.0013 -0.0431 0.0998 0.0121 -0.0031 0.4724 -0.0207 0.0244 0.0330 -0.8372 -0.0102 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0926 0.0841 0.0000 0.0000 0.0000 0.0000 0.0567 -0.1556 0.1318 -0.0309 191. (0.00544) RY ( 2) C 6 s( 0.29%)p99.99( 86.51%)d45.14( 13.20%) 0.0000 -0.0088 0.0479 -0.0228 0.0055 -0.0309 -0.8004 0.0249 0.0200 -0.0013 -0.4699 -0.0423 0.0009 0.0000 0.0000 0.0000 0.0000 -0.3343 0.0221 0.0000 0.0000 0.0000 0.0000 0.1284 -0.0543 0.0152 0.0044 192. (0.00315) RY ( 3) C 6 s( 0.00%)p 1.00( 48.32%)d 1.07( 51.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0130 0.6915 0.0669 -0.0185 0.0000 0.0000 -0.0657 0.0707 0.7124 0.0067 0.0000 0.0000 0.0000 0.0000 193. (0.00097) RY ( 4) C 6 s( 0.00%)p 1.00( 16.89%)d 4.92( 83.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 0.1994 0.3592 -0.0085 0.0000 0.0000 0.7782 0.3984 -0.1970 0.1674 0.0000 0.0000 0.0000 0.0000 194. (0.00084) RY ( 5) C 6 s( 14.00%)p 1.38( 19.27%)d 4.77( 66.74%) 0.0000 0.0073 0.3605 -0.0987 -0.0146 -0.0107 0.3138 0.0718 -0.0168 -0.0119 0.0871 -0.2788 0.0564 0.0000 0.0000 0.0000 0.0000 -0.5823 -0.1623 0.0000 0.0000 0.0000 0.0000 0.5442 0.0165 -0.0723 0.0185 195. (0.00046) RY ( 6) C 6 s( 56.81%)p 0.13( 7.66%)d 0.63( 35.53%) 0.0000 0.0251 -0.0644 0.7503 0.0191 0.0001 -0.0620 -0.1385 0.0343 0.0133 0.2055 -0.0955 -0.0297 0.0000 0.0000 0.0000 0.0000 -0.0596 0.0730 0.0000 0.0000 0.0000 0.0000 0.1877 -0.2668 0.4454 -0.2041 196. (0.00028) RY ( 7) C 6 s( 17.14%)p 0.92( 15.83%)d 3.91( 67.04%) 0.0000 0.0151 0.3903 0.1255 -0.0550 0.0002 -0.1221 -0.0954 0.0003 0.0180 -0.0519 0.3449 0.1107 0.0000 0.0000 0.0000 0.0000 0.5213 -0.0109 0.0000 0.0000 0.0000 0.0000 0.5533 0.2871 -0.0966 -0.0251 197. (0.00022) RY ( 8) C 6 s( 8.49%)p 4.03( 34.18%)d 6.75( 57.33%) 0.0000 -0.0206 0.1380 0.2491 -0.0579 -0.0023 -0.0164 -0.2039 0.4672 -0.0194 -0.0609 -0.0699 0.2697 0.0000 0.0000 0.0000 0.0000 0.0501 -0.5799 0.0000 0.0000 0.0000 0.0000 -0.2151 -0.2213 -0.3582 0.1046 198. (0.00015) RY ( 9) C 6 s( 5.56%)p12.34( 68.63%)d 4.64( 25.81%) 0.0000 0.0157 0.2017 -0.1155 -0.0370 0.0051 -0.1012 0.4003 0.2108 -0.0011 -0.0136 -0.6858 0.0294 0.0000 0.0000 0.0000 0.0000 0.4004 -0.0406 0.0000 0.0000 0.0000 0.0000 -0.0436 0.1008 0.2616 -0.1249 199. (0.00010) RY (10) C 6 s( 30.54%)p 0.57( 17.31%)d 1.71( 52.14%) 200. (0.00008) RY (11) C 6 s( 30.86%)p 1.12( 34.63%)d 1.12( 34.51%) 201. (0.00006) RY (12) C 6 s( 27.89%)p 1.38( 38.38%)d 1.21( 33.73%) 202. (0.00005) RY (13) C 6 s( 5.71%)p 6.51( 37.17%)d10.01( 57.12%) 203. (0.00004) RY (14) C 6 s( 0.00%)p 1.00( 45.40%)d 1.20( 54.60%) 204. (0.00002) RY (15) C 6 s( 3.84%)p23.10( 88.64%)d 1.96( 7.52%) 205. (0.00001) RY (16) C 6 s( 0.00%)p 1.00( 41.46%)d 1.41( 58.54%) 206. (0.00001) RY (17) C 6 s( 13.00%)p 2.64( 34.31%)d 4.05( 52.69%) 207. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 15.30%)d 5.54( 84.70%) 208. (0.00000) RY (19) C 6 s( 1.91%)p 7.37( 14.10%)d43.88( 83.99%) 209. (0.00000) RY (20) C 6 s( 0.00%)p 1.00( 76.99%)d 0.30( 23.01%) 210. (0.00000) RY (21) C 6 s( 82.97%)p 0.13( 11.10%)d 0.07( 5.92%) 211. (0.00000) RY (22) C 6 s( 0.00%)p 1.00( 55.67%)d 0.80( 44.33%) 212. (0.00563) RY ( 1) C 7 s( 7.47%)p11.57( 86.50%)d 0.81( 6.02%) 0.0000 0.0226 0.2694 -0.0399 0.0094 -0.0310 0.4935 -0.0724 -0.0045 -0.0175 0.7829 0.0023 0.0449 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.2164 0.0000 0.0000 0.0000 0.0000 0.0313 -0.0029 -0.0924 -0.0609 213. (0.00380) RY ( 2) C 7 s( 0.06%)p99.99( 97.67%)d38.67( 2.27%) 0.0000 0.0047 0.0212 0.0098 0.0047 0.0273 0.8207 -0.0735 -0.0209 -0.0315 -0.5408 -0.0262 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0353 0.0000 0.0000 0.0000 0.0000 0.0618 0.1267 0.0303 0.0162 214. (0.00124) RY ( 3) C 7 s( 0.00%)p 1.00( 82.23%)d 0.22( 17.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0267 0.9040 0.0593 0.0304 0.0000 0.0000 0.1887 0.1937 -0.3232 -0.0064 0.0000 0.0000 0.0000 0.0000 215. (0.00073) RY ( 4) C 7 s( 41.91%)p 0.21( 8.65%)d 1.18( 49.44%) 0.0000 0.0037 0.6371 -0.1142 -0.0130 -0.0123 -0.1672 0.0617 0.1177 0.0015 -0.1789 -0.0863 0.0348 0.0000 0.0000 0.0000 0.0000 -0.6136 -0.2899 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0235 0.1546 0.0973 216. (0.00059) RY ( 5) C 7 s( 31.60%)p 0.71( 22.56%)d 1.45( 45.84%) 0.0000 0.0074 0.5394 0.1377 0.0782 -0.0140 -0.1367 -0.3511 -0.1132 -0.0256 -0.1108 -0.0651 0.2312 0.0000 0.0000 0.0000 0.0000 0.5712 0.0611 0.0000 0.0000 0.0000 0.0000 0.3161 -0.1036 0.1304 0.0273 217. (0.00046) RY ( 6) C 7 s( 0.00%)p 1.00( 17.09%)d 4.85( 82.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.3430 0.2272 -0.0385 0.0000 0.0000 0.0722 -0.3212 0.8470 -0.0574 0.0000 0.0000 0.0000 0.0000 218. (0.00027) RY ( 7) C 7 s( 1.41%)p41.75( 59.03%)d27.97( 39.56%) 0.0000 0.0032 -0.0445 -0.0010 0.1102 0.0146 0.0207 0.5933 0.0517 -0.0164 0.0608 -0.4605 -0.1375 0.0000 0.0000 0.0000 0.0000 0.0869 0.0073 0.0000 0.0000 0.0000 0.0000 0.5997 0.1266 0.0981 0.0516 219. (0.00025) RY ( 8) C 7 s( 0.00%)p 1.00( 9.18%)d 9.89( 90.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.2187 0.1971 -0.0710 0.0000 0.0000 0.8527 0.0369 -0.0548 -0.4203 0.0000 0.0000 0.0000 0.0000 220. (0.00010) RY ( 9) C 7 s( 24.18%)p 1.57( 37.94%)d 1.57( 37.88%) 221. (0.00008) RY (10) C 7 s( 20.68%)p 3.49( 72.13%)d 0.35( 7.19%) 222. (0.00005) RY (11) C 7 s( 41.42%)p 0.89( 37.03%)d 0.52( 21.54%) 223. (0.00003) RY (12) C 7 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 224. (0.00003) RY (13) C 7 s( 6.25%)p 3.95( 24.74%)d11.03( 69.01%) 225. (0.00001) RY (14) C 7 s( 26.69%)p 0.40( 10.78%)d 2.34( 62.54%) 226. (0.00001) RY (15) C 7 s( 12.72%)p 4.58( 58.19%)d 2.29( 29.09%) 227. (0.00001) RY (16) C 7 s( 0.00%)p 1.00( 32.73%)d 2.06( 67.27%) 228. (0.00001) RY (17) C 7 s( 65.39%)p 0.18( 11.53%)d 0.35( 23.09%) 229. (0.00000) RY (18) C 7 s( 1.82%)p16.83( 30.61%)d37.15( 67.57%) 230. (0.00000) RY (19) C 7 s( 11.33%)p 1.27( 14.34%)d 6.56( 74.33%) 231. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.65%) 232. (0.00000) RY (21) C 7 s( 0.00%)p 1.00( 1.42%)d69.64( 98.58%) 233. (0.00000) RY (22) C 7 s( 7.18%)p 3.97( 28.52%)d 8.96( 64.31%) 234. (0.00636) RY ( 1) C 8 s( 2.53%)p37.58( 94.93%)d 1.01( 2.54%) 0.0000 0.0500 0.1496 -0.0001 -0.0198 0.0281 -0.9471 -0.0236 -0.0600 0.0098 -0.2142 0.0363 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0410 0.0969 0.0000 0.0000 0.0000 0.0000 0.0903 -0.0591 -0.0495 -0.0148 235. (0.00343) RY ( 2) C 8 s( 5.64%)p15.61( 88.08%)d 1.11( 6.27%) 0.0000 -0.0064 0.2367 0.0191 -0.0001 0.0127 0.2236 0.0218 -0.0431 -0.0078 -0.9022 0.1186 0.0138 0.0000 0.0000 0.0000 0.0000 -0.0215 0.0471 0.0000 0.0000 0.0000 0.0000 -0.1160 0.1846 0.0882 0.0688 236. (0.00203) RY ( 3) C 8 s( 0.00%)p 1.00( 2.23%)d43.88( 97.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 -0.0487 -0.1306 -0.0492 0.0000 0.0000 0.8783 0.0363 -0.4317 -0.1361 0.0000 0.0000 0.0000 0.0000 237. (0.00144) RY ( 4) C 8 s( 18.25%)p 0.99( 18.01%)d 3.49( 63.74%) 0.0000 0.0098 0.4026 -0.1416 -0.0175 0.0234 0.0389 -0.3147 -0.1571 0.0098 0.1154 -0.1714 0.1074 0.0000 0.0000 0.0000 0.0000 0.5354 -0.2898 0.0000 0.0000 0.0000 0.0000 0.2888 0.2082 0.2857 0.2416 238. (0.00078) RY ( 5) C 8 s( 0.00%)p 1.00( 24.20%)d 3.13( 75.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.3472 -0.3450 0.0471 0.0000 0.0000 0.3084 0.0603 0.8045 -0.1099 0.0000 0.0000 0.0000 0.0000 239. (0.00063) RY ( 6) C 8 s( 29.38%)p 1.02( 30.09%)d 1.38( 40.53%) 0.0000 0.0107 0.5377 0.0676 0.0021 0.0188 -0.0211 -0.0145 -0.0546 -0.0146 0.2724 0.1193 -0.4564 0.0000 0.0000 0.0000 0.0000 -0.2860 0.1618 0.0000 0.0000 0.0000 0.0000 -0.4205 0.0596 0.2791 0.1976 240. (0.00039) RY ( 7) C 8 s( 19.57%)p 0.83( 16.20%)d 3.28( 64.23%) 0.0000 -0.0131 0.4110 0.1627 0.0117 0.0142 0.0686 0.0375 0.0701 0.0065 0.0093 -0.1280 0.3665 0.0000 0.0000 0.0000 0.0000 0.2789 -0.0336 0.0000 0.0000 0.0000 0.0000 -0.4107 -0.5550 -0.2432 -0.1658 241. (0.00035) RY ( 8) C 8 s( 22.96%)p 2.00( 45.88%)d 1.36( 31.17%) 0.0000 -0.0064 0.1916 0.4342 -0.0657 -0.0028 0.0771 0.2096 0.1050 0.0040 -0.0229 -0.5509 -0.3064 0.0000 0.0000 0.0000 0.0000 0.1207 0.3287 0.0000 0.0000 0.0000 0.0000 0.3208 0.1606 -0.1740 -0.1734 242. (0.00019) RY ( 9) C 8 s( 1.74%)p 6.78( 11.80%)d49.65( 86.46%) 0.0000 -0.0003 0.0485 0.1024 -0.0677 0.0132 -0.1110 -0.0402 -0.1268 -0.0034 0.0126 -0.2922 0.0480 0.0000 0.0000 0.0000 0.0000 -0.2695 -0.6198 0.0000 0.0000 0.0000 0.0000 -0.2959 0.4323 -0.2027 -0.3037 243. (0.00018) RY (10) C 8 s( 0.00%)p 1.00( 85.94%)d 0.16( 14.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.8839 -0.2251 -0.1653 0.0000 0.0000 0.1246 -0.2303 0.2515 -0.0937 0.0000 0.0000 0.0000 0.0000 244. (0.00013) RY (11) C 8 s( 42.22%)p 1.29( 54.36%)d 0.08( 3.42%) 0.0000 -0.0061 -0.0663 0.6457 0.0284 -0.0005 0.0249 -0.6581 0.0930 -0.0046 -0.0188 0.3095 -0.0711 0.0000 0.0000 0.0000 0.0000 -0.0490 -0.0812 0.0000 0.0000 0.0000 0.0000 0.1111 -0.0681 -0.0906 -0.0053 245. (0.00005) RY (12) C 8 s( 18.41%)p 2.90( 53.35%)d 1.53( 28.24%) 246. (0.00005) RY (13) C 8 s( 0.00%)p 1.00( 18.99%)d 4.27( 81.01%) 247. (0.00003) RY (14) C 8 s( 4.83%)p13.95( 67.33%)d 5.77( 27.84%) 248. (0.00002) RY (15) C 8 s( 18.70%)p 2.00( 37.45%)d 2.35( 43.85%) 249. (0.00001) RY (16) C 8 s( 5.88%)p 7.37( 43.28%)d 8.65( 50.84%) 250. (0.00001) RY (17) C 8 s( 0.00%)p 1.00( 64.37%)d 0.55( 35.63%) 251. (0.00001) RY (18) C 8 s( 37.42%)p 0.48( 18.10%)d 1.19( 44.48%) 252. (0.00000) RY (19) C 8 s( 66.81%)p 0.20( 13.46%)d 0.30( 19.73%) 253. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 83.97%)d 0.19( 16.03%) 254. (0.00000) RY (21) C 8 s( 5.99%)p 1.28( 7.64%)d14.43( 86.38%) 255. (0.00000) RY (22) C 8 s( 0.00%)p 1.00( 20.37%)d 3.91( 79.63%) 256. (0.00277) RY ( 1) O 9 s( 0.00%)p 1.00( 95.01%)d 0.05( 4.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.9718 0.0745 0.0074 0.0000 0.0000 0.1516 0.0821 -0.1419 -0.0045 0.0000 0.0000 0.0000 0.0000 257. (0.00205) RY ( 2) O 9 s( 2.12%)p45.08( 95.44%)d 1.15( 2.44%) 0.0000 -0.0071 0.1299 -0.0648 0.0061 -0.0025 0.3390 0.0705 0.0088 0.0064 0.9094 -0.0844 0.0150 0.0000 0.0000 0.0000 0.0000 0.0821 0.0965 0.0000 0.0000 0.0000 0.0000 0.0279 0.0789 -0.0302 0.0208 258. (0.00041) RY ( 3) O 9 s( 0.32%)p99.99( 83.51%)d51.28( 16.18%) 0.0000 -0.0091 0.0539 0.0125 -0.0030 0.0140 0.6369 -0.5784 -0.0160 -0.0176 -0.1619 0.2604 0.0132 0.0000 0.0000 0.0000 0.0000 -0.2864 0.0288 0.0000 0.0000 0.0000 0.0000 0.0667 -0.0262 -0.2688 0.0389 259. (0.00018) RY ( 4) O 9 s( 42.74%)p 0.82( 34.91%)d 0.52( 22.35%) 0.0000 0.0130 0.6429 0.1181 0.0046 -0.0049 -0.0042 0.0202 0.0491 0.0036 -0.0607 0.5847 -0.0258 0.0000 0.0000 0.0000 0.0000 0.3990 0.0499 0.0000 0.0000 0.0000 0.0000 -0.0708 0.0131 0.2336 -0.0449 260. (0.00010) RY ( 5) O 9 s( 7.08%)p 2.25( 15.93%)d10.87( 76.99%) 261. (0.00008) RY ( 6) O 9 s( 0.00%)p 1.00( 54.08%)d 0.85( 45.92%) 262. (0.00007) RY ( 7) O 9 s( 3.86%)p14.37( 55.42%)d10.55( 40.72%) 263. (0.00005) RY ( 8) O 9 s( 0.00%)p 1.00( 37.53%)d 1.66( 62.47%) 264. (0.00003) RY ( 9) O 9 s( 17.05%)p 2.36( 40.27%)d 2.50( 42.68%) 265. (0.00001) RY (10) O 9 s( 35.34%)p 1.14( 40.38%)d 0.69( 24.28%) 266. (0.00001) RY (11) O 9 s( 19.04%)p 0.49( 9.28%)d 3.77( 71.68%) 267. (0.00000) RY (12) O 9 s( 58.97%)p 0.60( 35.62%)d 0.09( 5.41%) 268. (0.00000) RY (13) O 9 s( 0.00%)p 1.00( 11.09%)d 8.02( 88.91%) 269. (0.00000) RY (14) O 9 s( 0.00%)p 1.00( 96.21%)d 0.04( 3.79%) 270. (0.00000) RY (15) O 9 s( 86.72%)p 0.03( 2.54%)d 0.12( 10.74%) 271. (0.00000) RY (16) O 9 s( 5.04%)p 4.13( 20.79%)d14.72( 74.17%) 272. (0.00000) RY (17) O 9 s( 0.00%)p 1.00( 5.41%)d17.49( 94.59%) 273. (0.00000) RY (18) O 9 s( 2.40%)p32.55( 78.28%)d 8.03( 19.32%) 274. (0.00000) RY (19) O 9 s( 10.05%)p 7.62( 76.58%)d 1.33( 13.38%) 275. (0.00000) RY (20) O 9 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 276. (0.00000) RY (21) O 9 s( 0.79%)p10.32( 8.14%)d99.99( 91.07%) 277. (0.00000) RY (22) O 9 s( 8.55%)p 0.41( 3.55%)d10.28( 87.90%) 278. (0.00115) RY ( 1) H 10 s( 88.77%)p 0.13( 11.23%) 0.0081 0.9421 -0.0008 0.3322 -0.0445 0.0000 279. (0.00091) RY ( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 280. (0.00034) RY ( 3) H 10 s( 17.92%)p 4.58( 82.08%) 0.0134 0.2444 0.3454 -0.7588 -0.4949 0.0000 281. (0.00018) RY ( 4) H 10 s( 74.93%)p 0.33( 25.07%) 0.0075 -0.1709 0.8485 0.4601 -0.1975 0.0000 282. (0.00001) RY ( 5) H 10 s( 18.48%)p 4.41( 81.52%) 283. (0.00183) RY ( 1) H 11 s( 99.32%)p 0.01( 0.68%) 0.0043 0.9965 -0.0046 0.0665 0.0492 0.0000 284. (0.00031) RY ( 2) H 11 s( 67.17%)p 0.49( 32.83%) -0.0127 0.0513 0.8179 -0.4380 -0.3694 0.0000 285. (0.00013) RY ( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 286. (0.00006) RY ( 4) H 11 s( 0.65%)p99.99( 99.35%) 287. (0.00005) RY ( 5) H 11 s( 32.92%)p 2.04( 67.08%) 288. (0.00302) RY ( 1)Br 12 s( 0.00%)p 1.00( 31.54%)d 2.17( 68.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.5595 0.0389 -0.0234 0.0162 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2447 0.0302 0.0070 0.0000 0.7891 -0.0049 -0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 289. (0.00150) RY ( 2)Br 12 s( 16.51%)p 2.73( 45.14%)d 2.32( 38.35%) 0.0000 0.0000 0.0000 -0.0110 0.4007 -0.0664 0.0009 0.0001 -0.0001 0.0000 0.0000 0.0013 -0.6509 0.0273 0.0403 -0.0172 0.0004 0.0000 0.0000 0.0552 0.1121 -0.0905 0.0358 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5007 0.1539 0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2897 -0.1304 0.0038 0.0000 0.0725 -0.0454 -0.0091 290. (0.00083) RY ( 3)Br 12 s( 11.44%)p 4.43( 50.68%)d 3.31( 37.88%) 0.0000 0.0000 0.0000 -0.0126 0.3378 -0.0128 0.0054 0.0003 -0.0006 0.0000 0.0000 -0.0082 0.5619 -0.0876 -0.0055 -0.0010 0.0002 0.0000 0.0000 0.0491 0.4008 -0.1408 0.0176 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0624 -0.2061 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5493 0.0225 0.0129 0.0000 0.1439 -0.0948 -0.0082 291. (0.00044) RY ( 4)Br 12 s( 16.07%)p 3.26( 52.42%)d 1.96( 31.51%) 0.0000 0.0000 0.0000 -0.0090 -0.1975 0.3484 0.0165 -0.0004 0.0000 0.0000 0.0000 -0.0159 -0.1628 -0.0846 0.0095 0.0110 -0.0004 0.0000 0.0000 0.0446 0.6866 0.0298 -0.1252 -0.0043 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0079 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0865 0.2303 0.0116 0.0000 -0.4978 0.0661 0.0180 292. (0.00014) RY ( 5)Br 12 s( 0.00%)p 1.00( 1.81%)d54.16( 98.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 -0.1181 0.0589 0.0260 0.0050 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.8533 -0.3136 -0.0092 0.0000 0.3590 0.1623 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 293. (0.00011) RY ( 6)Br 12 s( 26.61%)p 1.41( 37.59%)d 1.34( 35.79%) 0.0000 0.0000 0.0000 -0.0020 0.4458 -0.2464 0.0814 -0.0014 -0.0046 0.0000 0.0000 -0.0079 0.2473 0.5336 0.0003 0.0123 0.0003 0.0000 0.0000 0.0140 0.1255 0.1112 -0.0270 0.0273 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0375 0.1530 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3360 -0.2615 -0.0229 0.0000 -0.3824 0.0663 0.0252 294. (0.00005) RY ( 7)Br 12 s( 0.53%)p34.34( 18.03%)d99.99( 81.44%) 295. (0.00003) RY ( 8)Br 12 s( 19.69%)p 2.65( 52.26%)d 1.42( 28.05%) 296. (0.00003) RY ( 9)Br 12 s( 9.58%)p 2.69( 25.74%)d 6.75( 64.68%) 297. (0.00003) RY (10)Br 12 s( 0.00%)p 1.00( 54.99%)d 0.82( 45.01%) 298. (0.00002) RY (11)Br 12 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 299. (0.00001) RY (12)Br 12 s( 27.52%)p 0.76( 20.97%)d 1.87( 51.51%) 300. (0.00001) RY (13)Br 12 s( 7.20%)p 5.25( 37.80%)d 7.64( 55.00%) 301. (0.00001) RY (14)Br 12 s( 12.27%)p 6.56( 80.50%)d 0.59( 7.23%) 302. (0.00000) RY (15)Br 12 s( 15.33%)p 2.78( 42.61%)d 2.74( 42.06%) 303. (0.00000) RY (16)Br 12 s( 25.21%)p 1.55( 39.01%)d 1.42( 35.78%) 304. (0.00000) RY (17)Br 12 s( 24.29%)p 2.98( 72.49%)d 0.13( 3.22%) 305. (0.00000) RY (18)Br 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 306. (0.00000) RY (19)Br 12 s( 11.56%)p 1.69( 19.50%)d 5.96( 68.94%) 307. (0.00000) RY (20)Br 12 s( 19.14%)p 1.80( 34.36%)d 2.43( 46.50%) 308. (0.00000) RY (21)Br 12 s( 45.80%)p 0.51( 23.15%)d 0.68( 31.05%) 309. (0.00000) RY (22)Br 12 s( 29.43%)p 2.35( 69.09%)d 0.05( 1.49%) 310. (0.00000) RY (23)Br 12 s( 59.07%)p 0.53( 31.41%)d 0.16( 9.52%) 311. (0.00000) RY (24)Br 12 s( 0.00%)p 1.00( 95.53%)d 0.05( 4.47%) 312. (0.00000) RY (25)Br 12 s( 0.00%)p 1.00( 51.35%)d 0.95( 48.65%) 313. (0.00000) RY (26)Br 12 s( 0.00%)p 1.00( 64.85%)d 0.54( 35.15%) 314. (0.00000) RY (27)Br 12 s( 3.81%)p 8.16( 31.07%)d17.10( 65.12%) 315. (0.00000) RY (28)Br 12 s( 0.00%)p 1.00( 43.24%)d 1.31( 56.76%) 316. (0.00000) RY (29)Br 12 s( 6.17%)p11.47( 70.83%)d 3.73( 23.00%) 317. (0.00000) RY (30)Br 12 s( 0.00%)p 1.00( 30.99%)d 2.23( 69.01%) 318. (0.00000) RY (31)Br 12 s( 0.00%)p 1.00( 33.79%)d 1.96( 66.21%) 319. (0.00000) RY (32)Br 12 s( 19.17%)p 4.17( 80.03%)d 0.04( 0.80%) 320. (0.00000) RY (33)Br 12 s( 79.17%)p 0.26( 20.72%)d 0.00( 0.11%) 321. (0.00000) RY (34)Br 12 s( 4.53%)p 9.41( 42.62%)d11.67( 52.85%) 322. (0.00000) RY (35)Br 12 s( 9.80%)p 0.26( 2.56%)d 8.95( 87.64%) 323. (0.01176) RY ( 1) C 13 s( 18.68%)p 4.32( 80.67%)d 0.03( 0.64%) 0.0000 0.0597 0.4278 0.0048 -0.0159 -0.0474 -0.4505 0.0157 -0.0254 0.0677 0.7711 -0.0310 0.0250 0.0000 0.0000 0.0000 0.0000 -0.0562 -0.0270 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0405 -0.0201 -0.0223 324. (0.00458) RY ( 2) C 13 s( 42.79%)p 0.34( 14.44%)d 1.00( 42.77%) 0.0000 -0.0005 0.6479 0.0897 0.0096 0.0233 0.0579 0.1002 0.0747 0.0569 -0.3127 -0.1493 0.0402 0.0000 0.0000 0.0000 0.0000 0.3217 -0.1654 0.0000 0.0000 0.0000 0.0000 -0.5386 0.0507 0.0516 0.0401 325. (0.00202) RY ( 3) C 13 s( 11.02%)p 5.78( 63.72%)d 2.29( 25.26%) 0.0000 0.0082 0.2794 -0.1791 -0.0004 -0.0158 -0.5861 -0.0476 -0.0376 0.0379 -0.5004 0.1338 0.1417 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0076 0.0000 0.0000 0.0000 0.0000 0.4991 -0.0011 0.0386 0.0428 326. (0.00149) RY ( 4) C 13 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0322 -0.0480 -0.0472 0.0548 0.0000 0.0000 0.7529 0.1974 -0.5946 -0.1791 0.0000 0.0000 0.0000 0.0000 327. (0.00040) RY ( 5) C 13 s( 23.98%)p 1.70( 40.86%)d 1.47( 35.16%) 0.0000 -0.0120 0.4722 -0.0452 0.1209 -0.0138 0.5926 -0.1834 0.0046 0.0158 0.0835 0.1272 -0.0121 0.0000 0.0000 0.0000 0.0000 -0.1971 -0.1699 0.0000 0.0000 0.0000 0.0000 0.4555 0.2564 -0.0732 -0.0731 328. (0.00022) RY ( 6) C 13 s( 7.69%)p 4.76( 36.64%)d 7.23( 55.66%) 0.0000 -0.0073 -0.0966 0.2366 -0.1077 0.0031 -0.2289 -0.3434 0.4314 -0.0102 -0.0871 0.0106 -0.0469 0.0000 0.0000 0.0000 0.0000 -0.1719 -0.2259 0.0000 0.0000 0.0000 0.0000 -0.1431 0.2961 -0.4618 -0.3932 329. (0.00017) RY ( 7) C 13 s( 0.00%)p 1.00( 96.28%)d 0.04( 3.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0307 0.9271 -0.3146 -0.0570 0.0000 0.0000 0.1199 -0.1088 0.0322 0.1000 0.0000 0.0000 0.0000 0.0000 330. (0.00016) RY ( 8) C 13 s( 3.45%)p 5.17( 17.84%)d22.81( 78.71%) 0.0000 -0.0002 0.0244 0.1829 -0.0217 -0.0079 0.0299 -0.3353 0.1286 0.0112 0.0771 -0.1551 0.1355 0.0000 0.0000 0.0000 0.0000 0.5063 0.6484 0.0000 0.0000 0.0000 0.0000 0.1619 0.2879 0.0329 0.0141 331. (0.00007) RY ( 9) C 13 s( 0.00%)p 1.00( 9.61%)d 9.41( 90.39%) 332. (0.00005) RY (10) C 13 s( 37.14%)p 0.92( 34.33%)d 0.77( 28.53%) 333. (0.00002) RY (11) C 13 s( 12.63%)p 4.15( 52.41%)d 2.77( 34.95%) 334. (0.00001) RY (12) C 13 s( 0.00%)p 1.00( 66.77%)d 0.50( 33.23%) 335. (0.00001) RY (13) C 13 s( 7.68%)p 6.72( 51.64%)d 5.30( 40.68%) 336. (0.00001) RY (14) C 13 s( 62.47%)p 0.21( 13.21%)d 0.39( 24.32%) 337. (0.00001) RY (15) C 13 s( 1.14%)p61.24( 69.65%)d25.68( 29.21%) 338. (0.00000) RY (16) C 13 s( 24.37%)p 2.38( 57.89%)d 0.73( 17.74%) 339. (0.00000) RY (17) C 13 s( 7.05%)p 4.69( 33.06%)d 8.50( 59.89%) 340. (0.00000) RY (18) C 13 s( 35.03%)p 0.70( 24.35%)d 1.16( 40.62%) 341. (0.00000) RY (19) C 13 s( 0.00%)p 1.00( 81.82%)d 0.22( 18.18%) 342. (0.00000) RY (20) C 13 s( 0.00%)p 1.00( 14.97%)d 5.68( 85.03%) 343. (0.00000) RY (21) C 13 s( 0.00%)p 1.00( 29.85%)d 2.35( 70.15%) 344. (0.00000) RY (22) C 13 s( 4.52%)p 2.19( 9.93%)d18.91( 85.55%) 345. (0.00402) RY ( 1) O 14 s( 0.03%)p99.99( 98.69%)d39.15( 1.27%) 0.0000 0.0003 0.0177 -0.0035 0.0011 0.0169 -0.8880 0.0160 0.0070 0.0035 -0.4396 -0.0670 0.0006 0.0000 0.0000 0.0000 0.0000 0.0056 -0.0503 0.0000 0.0000 0.0000 0.0000 -0.0225 0.0929 -0.0314 0.0064 346. (0.00092) RY ( 2) O 14 s( 0.00%)p 1.00( 96.95%)d 0.03( 3.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 0.9843 0.0003 0.0185 0.0000 0.0000 -0.1196 -0.0363 -0.0649 0.1033 0.0000 0.0000 0.0000 0.0000 347. (0.00064) RY ( 3) O 14 s( 51.74%)p 0.91( 46.94%)d 0.03( 1.32%) 0.0000 0.0030 0.7188 0.0269 -0.0030 0.0110 -0.1407 0.2532 -0.0016 -0.0173 0.3906 -0.4821 0.0049 0.0000 0.0000 0.0000 0.0000 0.0834 0.0364 0.0000 0.0000 0.0000 0.0000 0.0625 0.0001 -0.0098 0.0298 348. (0.00010) RY ( 4) O 14 s( 19.24%)p 3.54( 68.05%)d 0.66( 12.71%) 0.0000 -0.0047 0.4346 -0.0589 0.0044 -0.0075 -0.0468 -0.7670 -0.0859 0.0092 0.0948 0.2681 0.0400 0.0000 0.0000 0.0000 0.0000 -0.2663 -0.1643 0.0000 0.0000 0.0000 0.0000 -0.0486 0.1637 -0.0010 0.0061 349. (0.00004) RY ( 5) O 14 s( 4.02%)p 1.41( 5.66%)d22.50( 90.33%) 350. (0.00004) RY ( 6) O 14 s( 21.52%)p 2.62( 56.37%)d 1.03( 22.10%) 351. (0.00001) RY ( 7) O 14 s( 12.70%)p 5.48( 69.56%)d 1.40( 17.74%) 352. (0.00001) RY ( 8) O 14 s( 0.00%)p 1.00( 14.18%)d 6.05( 85.82%) 353. (0.00001) RY ( 9) O 14 s( 0.00%)p 1.00( 86.31%)d 0.16( 13.69%) 354. (0.00001) RY (10) O 14 s( 24.84%)p 2.17( 54.02%)d 0.85( 21.13%) 355. (0.00000) RY (11) O 14 s( 53.58%)p 0.32( 17.28%)d 0.54( 29.14%) 356. (0.00000) RY (12) O 14 s( 5.26%)p 6.99( 36.73%)d11.04( 58.01%) 357. (0.00000) RY (13) O 14 s( 7.47%)p10.04( 75.01%)d 2.35( 17.52%) 358. (0.00000) RY (14) O 14 s( 0.00%)p 1.00( 61.27%)d 0.63( 38.73%) 359. (0.00000) RY (15) O 14 s( 2.01%)p 3.76( 7.56%)d44.98( 90.43%) 360. (0.00000) RY (16) O 14 s( 0.00%)p 1.00( 3.18%)d30.46( 96.82%) 361. (0.00000) RY (17) O 14 s( 0.00%)p 1.00( 1.19%)d82.98( 98.81%) 362. (0.00000) RY (18) O 14 s( 85.64%)p 0.09( 7.76%)d 0.08( 6.60%) 363. (0.00000) RY (19) O 14 s( 0.00%)p 1.00( 37.26%)d 1.68( 62.74%) 364. (0.00000) RY (20) O 14 s( 6.80%)p 6.52( 44.35%)d 7.18( 48.85%) 365. (0.00000) RY (21) O 14 s( 2.87%)p 3.76( 10.77%)d30.14( 86.36%) 366. (0.00000) RY (22) O 14 s( 2.29%)p 0.90( 2.05%)d41.72( 95.65%) 367. (0.00297) RY ( 1) H 15 s( 98.24%)p 0.02( 1.76%) 0.0079 0.9911 0.0054 0.1325 0.0024 0.0000 368. (0.00016) RY ( 2) H 15 s( 40.26%)p 1.48( 59.74%) -0.0183 -0.1045 0.6256 0.7540 0.1701 0.0000 369. (0.00008) RY ( 3) H 15 s( 0.00%)p 1.00(100.00%) 370. (0.00006) RY ( 4) H 15 s( 11.38%)p 7.79( 88.62%) 371. (0.00006) RY ( 5) H 15 s( 50.22%)p 0.99( 49.78%) 372. (0.00226) RY ( 1) H 16 s( 99.68%)p 0.00( 0.32%) 0.0047 0.9984 0.0000 -0.0565 -0.0071 0.0000 373. (0.00033) RY ( 2) H 16 s( 79.66%)p 0.26( 20.34%) 0.0104 -0.0178 0.8923 -0.2672 -0.3634 0.0000 374. (0.00020) RY ( 3) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 375. (0.00005) RY ( 4) H 16 s( 20.55%)p 3.87( 79.45%) 376. (0.00004) RY ( 5) H 16 s( 0.19%)p99.99( 99.81%) 377. (0.00028) RY ( 1) H 17 s( 98.54%)p 0.01( 1.46%) 0.0031 0.9927 0.0020 0.1086 -0.0531 0.0000 378. (0.00006) RY ( 2) H 17 s( 0.00%)p 1.00(100.00%) 379. (0.00006) RY ( 3) H 17 s( 3.12%)p31.10( 96.88%) 380. (0.00002) RY ( 4) H 17 s( 98.03%)p 0.02( 1.97%) 381. (0.00000) RY ( 5) H 17 s( 0.38%)p99.99( 99.62%) 382. (0.00135) RY ( 1) H 18 s( 99.47%)p 0.01( 0.53%) 0.0032 0.9973 0.0004 -0.0215 -0.0446 -0.0534 383. (0.00009) RY ( 2) H 18 s( 33.04%)p 2.03( 66.96%) 384. (0.00007) RY ( 3) H 18 s( 6.75%)p13.81( 93.25%) 385. (0.00004) RY ( 4) H 18 s( 28.08%)p 2.56( 71.92%) 386. (0.00002) RY ( 5) H 18 s( 32.71%)p 2.06( 67.29%) 387. (0.00135) RY ( 1) H 19 s( 99.47%)p 0.01( 0.53%) 0.0032 0.9973 0.0004 -0.0215 -0.0446 0.0534 388. (0.00009) RY ( 2) H 19 s( 33.04%)p 2.03( 66.96%) 389. (0.00007) RY ( 3) H 19 s( 6.75%)p13.81( 93.25%) 390. (0.00004) RY ( 4) H 19 s( 28.08%)p 2.56( 71.92%) 391. (0.00002) RY ( 5) H 19 s( 32.71%)p 2.06( 67.29%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 26. LP ( 1) O 2 -- -- 90.0 351.9 -- -- -- -- 27. LP ( 2) O 2 -- -- 179.5 160.9 -- -- -- -- 28. LP ( 1) O 9 -- -- 90.0 39.2 -- -- -- -- 29. LP ( 2) O 9 -- -- 0.7 212.8 -- -- -- -- 31. LP ( 2)Br 12 -- -- 90.0 11.6 -- -- -- -- 32. LP ( 3)Br 12 -- -- 178.8 290.8 -- -- -- -- 33. LP ( 1) O 14 -- -- 90.0 120.4 -- -- -- -- 34. LP ( 2) O 14 -- -- 90.0 29.5 -- -- -- -- 35. BD ( 1) C 1- O 2 90.0 51.1 90.0 52.2 1.0 -- -- -- 37. BD ( 1) C 1- H 18 35.1 179.5 34.3 176.8 1.7 -- -- -- 38. BD ( 1) C 1- H 19 144.9 179.5 145.7 176.8 1.7 -- -- -- 39. BD ( 1) O 2- C 3 90.0 112.9 90.0 115.2 2.3 90.0 290.3 2.6 40. BD ( 1) C 3- C 4 90.0 166.2 90.0 169.7 3.5 90.0 344.0 2.3 41. BD ( 2) C 3- C 4 90.0 166.2 178.8 144.7 88.9 1.2 358.7 88.8 42. BD ( 1) C 3- C 8 90.0 47.1 90.0 44.1 3.0 90.0 230.1 3.0 45. BD ( 1) C 5- C 6 90.0 46.0 90.0 49.8 3.8 90.0 222.5 3.5 46. BD ( 2) C 5- C 6 90.0 46.0 179.0 38.4 89.0 178.8 246.7 88.9 47. BD ( 1) C 5- C 13 90.0 172.6 90.0 170.6 2.0 90.0 356.3 3.7 48. BD ( 1) C 6- C 7 90.0 346.7 90.0 348.9 2.2 90.0 164.3 2.4 49. BD ( 1) C 6-Br 12 90.0 103.0 90.0 105.1 2.1 90.0 281.1 1.8 50. BD ( 1) C 7- C 8 90.0 287.0 90.0 288.2 1.2 90.0 104.0 3.0 51. BD ( 2) C 7- C 8 90.0 287.0 1.1 259.7 89.0 1.2 126.0 88.8 54. BD ( 1) O 9- H 10 90.0 275.8 90.0 278.0 2.1 -- -- -- 56. BD ( 2) C 13- O 14 90.0 120.2 2.7 119.7 87.3 178.8 300.5 88.8 57. BD ( 1) C 13- H 15 90.0 240.2 90.0 237.7 2.4 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 26. LP ( 1) O 2 59. BD*( 1) C 1- H 17 2.71 0.89 0.044 26. LP ( 1) O 2 60. BD*( 1) C 1- H 18 0.66 0.88 0.021 26. LP ( 1) O 2 61. BD*( 1) C 1- H 19 0.66 0.88 0.021 26. LP ( 1) O 2 63. BD*( 1) C 3- C 4 6.63 1.08 0.076 26. LP ( 1) O 2 65. BD*( 1) C 3- C 8 1.40 1.04 0.034 26. LP ( 1) O 2 77. BD*( 1) O 9- H 10 1.58 0.91 0.034 26. LP ( 1) O 2 81. RY ( 1) C 1 1.84 1.82 0.052 26. LP ( 1) O 2 125. RY ( 1) C 3 1.79 1.92 0.052 27. LP ( 2) O 2 60. BD*( 1) C 1- H 18 5.60 0.70 0.056 27. LP ( 2) O 2 61. BD*( 1) C 1- H 19 5.60 0.70 0.056 27. LP ( 2) O 2 64. BD*( 2) C 3- C 4 30.54 0.35 0.093 27. LP ( 2) O 2 83. RY ( 3) C 1 1.29 1.83 0.043 27. LP ( 2) O 2 127. RY ( 3) C 3 1.46 2.20 0.051 28. LP ( 1) O 9 65. BD*( 1) C 3- C 8 5.67 1.06 0.069 28. LP ( 1) O 9 73. BD*( 1) C 7- C 8 0.56 1.09 0.022 28. LP ( 1) O 9 234. RY ( 1) C 8 2.27 1.74 0.056 28. LP ( 1) O 9 237. RY ( 4) C 8 0.57 2.78 0.035 29. LP ( 2) O 9 74. BD*( 2) C 7- C 8 33.88 0.35 0.097 29. LP ( 2) O 9 236. RY ( 3) C 8 1.72 2.03 0.053 29. LP ( 2) O 9 243. RY (10) C 8 0.63 1.25 0.025 29. LP ( 2) O 9 279. RY ( 2) H 10 1.25 2.10 0.046 30. LP ( 1)Br 12 68. BD*( 1) C 5- C 6 0.72 1.21 0.026 30. LP ( 1)Br 12 71. BD*( 1) C 6- C 7 0.75 1.22 0.027 30. LP ( 1)Br 12 190. RY ( 1) C 6 1.08 1.89 0.040 31. LP ( 2)Br 12 68. BD*( 1) C 5- C 6 4.14 0.83 0.052 31. LP ( 2)Br 12 71. BD*( 1) C 6- C 7 2.79 0.84 0.043 31. LP ( 2)Br 12 191. RY ( 2) C 6 0.84 1.05 0.026 32. LP ( 3)Br 12 69. BD*( 2) C 5- C 6 14.02 0.28 0.056 32. LP ( 3)Br 12 192. RY ( 3) C 6 0.77 1.07 0.026 33. LP ( 1) O 14 70. BD*( 1) C 5- C 13 1.04 1.00 0.029 33. LP ( 1) O 14 323. RY ( 1) C 13 10.35 1.67 0.117 33. LP ( 1) O 14 337. RY (15) C 13 0.58 3.13 0.038 33. LP ( 1) O 14 347. RY ( 3) O 14 0.50 1.87 0.027 34. LP ( 2) O 14 70. BD*( 1) C 5- C 13 20.20 0.70 0.106 34. LP ( 2) O 14 80. BD*( 1) C 13- H 15 24.93 0.61 0.110 34. LP ( 2) O 14 324. RY ( 2) C 13 2.28 2.02 0.061 35. BD ( 1) C 1- O 2 65. BD*( 1) C 3- C 8 2.10 1.28 0.046 35. BD ( 1) C 1- O 2 126. RY ( 2) C 3 1.87 2.45 0.060 36. BD ( 1) C 1- H 17 62. BD*( 1) O 2- C 3 2.73 0.85 0.043 37. BD ( 1) C 1- H 18 103. RY ( 1) O 2 0.63 1.05 0.023 38. BD ( 1) C 1- H 19 103. RY ( 1) O 2 0.63 1.05 0.023 39. BD ( 1) O 2- C 3 63. BD*( 1) C 3- C 4 0.87 1.38 0.031 39. BD ( 1) O 2- C 3 66. BD*( 1) C 4- C 5 0.83 1.35 0.030 39. BD ( 1) O 2- C 3 73. BD*( 1) C 7- C 8 1.23 1.37 0.037 39. BD ( 1) O 2- C 3 82. RY ( 2) C 1 1.32 1.75 0.043 39. BD ( 1) O 2- C 3 235. RY ( 2) C 8 0.62 2.36 0.034 40. BD ( 1) C 3- C 4 62. BD*( 1) O 2- C 3 0.55 0.97 0.021 40. BD ( 1) C 3- C 4 65. BD*( 1) C 3- C 8 3.07 1.16 0.053 40. BD ( 1) C 3- C 4 66. BD*( 1) C 4- C 5 2.37 1.17 0.047 40. BD ( 1) C 3- C 4 67. BD*( 1) C 4- H 16 1.11 1.06 0.031 40. BD ( 1) C 3- C 4 70. BD*( 1) C 5- C 13 1.94 1.08 0.041 40. BD ( 1) C 3- C 4 76. BD*( 1) C 8- O 9 2.76 0.99 0.047 40. BD ( 1) C 3- C 4 104. RY ( 2) O 2 0.67 1.40 0.027 40. BD ( 1) C 3- C 4 169. RY ( 2) C 5 2.04 2.45 0.063 40. BD ( 1) C 3- C 4 235. RY ( 2) C 8 1.56 2.18 0.052 41. BD ( 2) C 3- C 4 69. BD*( 2) C 5- C 6 17.83 0.29 0.065 41. BD ( 2) C 3- C 4 74. BD*( 2) C 7- C 8 19.84 0.30 0.069 41. BD ( 2) C 3- C 4 103. RY ( 1) O 2 1.02 0.81 0.026 41. BD ( 2) C 3- C 4 174. RY ( 7) C 5 0.63 2.35 0.034 41. BD ( 2) C 3- C 4 238. RY ( 5) C 8 0.72 1.91 0.033 42. BD ( 1) C 3- C 8 58. BD*( 1) C 1- O 2 2.91 0.89 0.046 42. BD ( 1) C 3- C 8 63. BD*( 1) C 3- C 4 2.88 1.20 0.052 42. BD ( 1) C 3- C 8 67. BD*( 1) C 4- H 16 2.35 1.05 0.044 42. BD ( 1) C 3- C 8 73. BD*( 1) C 7- C 8 2.35 1.19 0.047 42. BD ( 1) C 3- C 8 75. BD*( 1) C 7- H 11 1.75 1.06 0.038 42. BD ( 1) C 3- C 8 104. RY ( 2) O 2 0.71 1.40 0.028 42. BD ( 1) C 3- C 8 148. RY ( 2) C 4 1.16 1.75 0.040 42. BD ( 1) C 3- C 8 212. RY ( 1) C 7 0.73 1.88 0.033 42. BD ( 1) C 3- C 8 213. RY ( 2) C 7 1.17 1.55 0.038 42. BD ( 1) C 3- C 8 257. RY ( 2) O 9 0.60 1.49 0.027 43. BD ( 1) C 4- C 5 62. BD*( 1) O 2- C 3 4.12 0.94 0.055 43. BD ( 1) C 4- C 5 63. BD*( 1) C 3- C 4 2.33 1.16 0.046 43. BD ( 1) C 4- C 5 67. BD*( 1) C 4- H 16 1.14 1.02 0.030 43. BD ( 1) C 4- C 5 68. BD*( 1) C 5- C 6 3.41 1.16 0.056 43. BD ( 1) C 4- C 5 70. BD*( 1) C 5- C 13 0.84 1.04 0.026 43. BD ( 1) C 4- C 5 72. BD*( 1) C 6-Br 12 5.04 0.70 0.053 43. BD ( 1) C 4- C 5 78. BD*( 1) C 13- O 14 1.47 1.23 0.038 43. BD ( 1) C 4- C 5 126. RY ( 2) C 3 1.89 2.30 0.059 43. BD ( 1) C 4- C 5 130. RY ( 6) C 3 0.71 4.72 0.052 43. BD ( 1) C 4- C 5 159. RY (13) C 4 0.58 3.81 0.042 43. BD ( 1) C 4- C 5 164. RY (18) C 4 0.54 15.46 0.081 43. BD ( 1) C 4- C 5 190. RY ( 1) C 6 1.39 1.84 0.045 43. BD ( 1) C 4- C 5 324. RY ( 2) C 13 0.59 2.36 0.033 43. BD ( 1) C 4- C 5 325. RY ( 3) C 13 0.67 2.22 0.034 43. BD ( 1) C 4- C 5 372. RY ( 1) H 16 0.62 1.58 0.028 44. BD ( 1) C 4- H 16 62. BD*( 1) O 2- C 3 1.20 0.84 0.028 44. BD ( 1) C 4- H 16 63. BD*( 1) C 3- C 4 0.52 1.07 0.021 44. BD ( 1) C 4- H 16 65. BD*( 1) C 3- C 8 3.42 1.03 0.053 44. BD ( 1) C 4- H 16 66. BD*( 1) C 4- C 5 0.57 1.04 0.022 44. BD ( 1) C 4- H 16 68. BD*( 1) C 5- C 6 3.68 1.07 0.056 44. BD ( 1) C 4- H 16 70. BD*( 1) C 5- C 13 0.57 0.95 0.021 44. BD ( 1) C 4- H 16 125. RY ( 1) C 3 1.02 1.91 0.039 44. BD ( 1) C 4- H 16 130. RY ( 6) C 3 0.81 4.63 0.055 44. BD ( 1) C 4- H 16 133. RY ( 9) C 3 0.60 3.44 0.040 44. BD ( 1) C 4- H 16 168. RY ( 1) C 5 0.71 1.81 0.032 44. BD ( 1) C 4- H 16 169. RY ( 2) C 5 0.53 2.31 0.031 44. BD ( 1) C 4- H 16 173. RY ( 6) C 5 0.59 3.12 0.038 44. BD ( 1) C 4- H 16 372. RY ( 1) H 16 0.52 1.49 0.025 45. BD ( 1) C 5- C 6 66. BD*( 1) C 4- C 5 2.83 1.16 0.051 45. BD ( 1) C 5- C 6 67. BD*( 1) C 4- H 16 1.72 1.05 0.038 45. BD ( 1) C 5- C 6 70. BD*( 1) C 5- C 13 2.67 1.07 0.048 45. BD ( 1) C 5- C 6 71. BD*( 1) C 6- C 7 1.80 1.19 0.041 45. BD ( 1) C 5- C 6 75. BD*( 1) C 7- H 11 2.02 1.05 0.041 45. BD ( 1) C 5- C 6 80. BD*( 1) C 13- H 15 0.58 0.98 0.021 45. BD ( 1) C 5- C 6 147. RY ( 1) C 4 0.61 2.23 0.033 45. BD ( 1) C 5- C 6 152. RY ( 6) C 4 0.80 3.57 0.048 45. BD ( 1) C 5- C 6 212. RY ( 1) C 7 2.03 1.87 0.055 45. BD ( 1) C 5- C 6 323. RY ( 1) C 13 0.89 1.74 0.035 45. BD ( 1) C 5- C 6 325. RY ( 3) C 13 0.62 2.25 0.033 46. BD ( 2) C 5- C 6 64. BD*( 2) C 3- C 4 19.48 0.28 0.066 46. BD ( 2) C 5- C 6 69. BD*( 2) C 5- C 6 1.03 0.28 0.015 46. BD ( 2) C 5- C 6 74. BD*( 2) C 7- C 8 17.85 0.28 0.064 46. BD ( 2) C 5- C 6 79. BD*( 2) C 13- O 14 19.03 0.29 0.066 46. BD ( 2) C 5- C 6 149. RY ( 3) C 4 1.96 0.81 0.035 46. BD ( 2) C 5- C 6 214. RY ( 3) C 7 2.06 1.04 0.041 46. BD ( 2) C 5- C 6 288. RY ( 1)Br 12 1.52 0.80 0.031 46. BD ( 2) C 5- C 6 329. RY ( 7) C 13 0.89 0.80 0.024 47. BD ( 1) C 5- C 13 63. BD*( 1) C 3- C 4 2.11 1.15 0.044 47. BD ( 1) C 5- C 13 66. BD*( 1) C 4- C 5 1.32 1.12 0.034 47. BD ( 1) C 5- C 13 68. BD*( 1) C 5- C 6 1.86 1.14 0.041 47. BD ( 1) C 5- C 13 71. BD*( 1) C 6- C 7 2.07 1.15 0.044 47. BD ( 1) C 5- C 13 78. BD*( 1) C 13- O 14 0.57 1.21 0.024 47. BD ( 1) C 5- C 13 147. RY ( 1) C 4 1.85 2.19 0.057 47. BD ( 1) C 5- C 13 178. RY (11) C 5 0.60 4.92 0.049 47. BD ( 1) C 5- C 13 185. RY (18) C 5 0.53 7.93 0.058 47. BD ( 1) C 5- C 13 190. RY ( 1) C 6 1.81 1.82 0.051 47. BD ( 1) C 5- C 13 197. RY ( 8) C 6 0.60 4.40 0.046 47. BD ( 1) C 5- C 13 345. RY ( 1) O 14 1.57 1.39 0.042 48. BD ( 1) C 6- C 7 68. BD*( 1) C 5- C 6 2.18 1.19 0.045 48. BD ( 1) C 6- C 7 70. BD*( 1) C 5- C 13 3.18 1.07 0.052 48. BD ( 1) C 6- C 7 73. BD*( 1) C 7- C 8 2.15 1.18 0.045 48. BD ( 1) C 6- C 7 75. BD*( 1) C 7- H 11 1.69 1.05 0.038 48. BD ( 1) C 6- C 7 76. BD*( 1) C 8- O 9 2.75 0.98 0.046 48. BD ( 1) C 6- C 7 168. RY ( 1) C 5 2.40 1.93 0.061 48. BD ( 1) C 6- C 7 234. RY ( 1) C 8 1.64 1.83 0.049 48. BD ( 1) C 6- C 7 237. RY ( 4) C 8 0.84 2.87 0.044 48. BD ( 1) C 6- C 7 240. RY ( 7) C 8 0.50 4.16 0.041 49. BD ( 1) C 6-Br 12 66. BD*( 1) C 4- C 5 3.06 1.07 0.051 49. BD ( 1) C 6-Br 12 73. BD*( 1) C 7- C 8 2.56 1.09 0.047 49. BD ( 1) C 6-Br 12 75. BD*( 1) C 7- H 11 0.69 0.96 0.023 49. BD ( 1) C 6-Br 12 168. RY ( 1) C 5 1.43 1.85 0.046 49. BD ( 1) C 6-Br 12 172. RY ( 5) C 5 0.70 3.25 0.043 49. BD ( 1) C 6-Br 12 212. RY ( 1) C 7 1.07 1.78 0.039 50. BD ( 1) C 7- C 8 62. BD*( 1) O 2- C 3 2.38 0.96 0.043 50. BD ( 1) C 7- C 8 65. BD*( 1) C 3- C 8 2.32 1.15 0.046 50. BD ( 1) C 7- C 8 71. BD*( 1) C 6- C 7 2.71 1.19 0.051 50. BD ( 1) C 7- C 8 72. BD*( 1) C 6-Br 12 3.89 0.73 0.047 50. BD ( 1) C 7- C 8 75. BD*( 1) C 7- H 11 0.87 1.05 0.027 50. BD ( 1) C 7- C 8 76. BD*( 1) C 8- O 9 0.57 0.98 0.021 50. BD ( 1) C 7- C 8 77. BD*( 1) O 9- H 10 1.51 1.02 0.035 50. BD ( 1) C 7- C 8 125. RY ( 1) C 3 1.00 2.03 0.040 50. BD ( 1) C 7- C 8 190. RY ( 1) C 6 0.71 1.86 0.033 50. BD ( 1) C 7- C 8 191. RY ( 2) C 6 0.99 1.40 0.033 50. BD ( 1) C 7- C 8 194. RY ( 5) C 6 0.70 2.75 0.039 50. BD ( 1) C 7- C 8 257. RY ( 2) O 9 0.74 1.49 0.030 51. BD ( 2) C 7- C 8 64. BD*( 2) C 3- C 4 17.89 0.28 0.064 51. BD ( 2) C 7- C 8 69. BD*( 2) C 5- C 6 23.82 0.28 0.073 51. BD ( 2) C 7- C 8 74. BD*( 2) C 7- C 8 0.83 0.29 0.014 51. BD ( 2) C 7- C 8 131. RY ( 7) C 3 0.92 1.43 0.032 51. BD ( 2) C 7- C 8 192. RY ( 3) C 6 0.52 1.07 0.021 51. BD ( 2) C 7- C 8 193. RY ( 4) C 6 0.59 1.90 0.030 51. BD ( 2) C 7- C 8 256. RY ( 1) O 9 1.51 0.84 0.032 52. BD ( 1) C 7- H 11 65. BD*( 1) C 3- C 8 3.44 1.02 0.053 52. BD ( 1) C 7- H 11 68. BD*( 1) C 5- C 6 3.66 1.05 0.055 52. BD ( 1) C 7- H 11 71. BD*( 1) C 6- C 7 0.88 1.06 0.027 52. BD ( 1) C 7- H 11 72. BD*( 1) C 6-Br 12 0.56 0.59 0.016 52. BD ( 1) C 7- H 11 76. BD*( 1) C 8- O 9 1.46 0.85 0.031 52. BD ( 1) C 7- H 11 190. RY ( 1) C 6 0.85 1.73 0.034 52. BD ( 1) C 7- H 11 234. RY ( 1) C 8 0.52 1.69 0.026 52. BD ( 1) C 7- H 11 242. RY ( 9) C 8 0.59 4.07 0.044 53. BD ( 1) C 8- O 9 63. BD*( 1) C 3- C 4 1.15 1.39 0.036 53. BD ( 1) C 8- O 9 71. BD*( 1) C 6- C 7 1.04 1.39 0.034 53. BD ( 1) C 8- O 9 73. BD*( 1) C 7- C 8 0.73 1.38 0.028 54. BD ( 1) O 9- H 10 65. BD*( 1) C 3- C 8 0.79 1.23 0.028 54. BD ( 1) O 9- H 10 73. BD*( 1) C 7- C 8 4.52 1.26 0.067 54. BD ( 1) O 9- H 10 234. RY ( 1) C 8 1.95 1.90 0.054 54. BD ( 1) O 9- H 10 235. RY ( 2) C 8 0.78 2.25 0.037 55. BD ( 1) C 13- O 14 66. BD*( 1) C 4- C 5 0.79 1.44 0.030 55. BD ( 1) C 13- O 14 70. BD*( 1) C 5- C 13 0.84 1.35 0.030 55. BD ( 1) C 13- O 14 168. RY ( 1) C 5 1.01 2.22 0.042 55. BD ( 1) C 13- O 14 169. RY ( 2) C 5 0.95 2.72 0.045 56. BD ( 2) C 13- O 14 69. BD*( 2) C 5- C 6 6.20 0.38 0.044 57. BD ( 1) C 13- H 15 68. BD*( 1) C 5- C 6 3.81 1.06 0.057 57. BD ( 1) C 13- H 15 168. RY ( 1) C 5 0.82 1.81 0.034 57. BD ( 1) C 13- H 15 345. RY ( 1) O 14 1.27 1.30 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H7O3Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99998 -10.25399 2. CR ( 1) O 2 1.99999 -19.19317 3. CR ( 1) C 3 1.99998 -10.26188 4. CR ( 1) C 4 1.99998 -10.20924 5. CR ( 1) C 5 1.99999 -10.20641 6. CR ( 1) C 6 1.99998 -10.24935 7. CR ( 1) C 7 1.99999 -10.19879 8. CR ( 1) C 8 1.99999 -10.26745 9. CR ( 1) O 9 1.99999 -19.18214 10. CR ( 1)Br 12 2.00000 -481.63456 11. CR ( 2)Br 12 2.00000 -62.11661 12. CR ( 3)Br 12 1.99999 -10.22751 13. CR ( 4)Br 12 2.00000 -53.63523 14. CR ( 5)Br 12 2.00000 -9.15992 15. CR ( 6)Br 12 2.00000 -53.63908 16. CR ( 7)Br 12 2.00000 -9.17328 17. CR ( 8)Br 12 2.00000 -53.63547 18. CR ( 9)Br 12 2.00000 -9.16073 19. CR (10)Br 12 1.99993 -2.62720 20. CR (11)Br 12 1.99999 -2.61743 21. CR (12)Br 12 1.99997 -2.62778 22. CR (13)Br 12 1.99992 -2.62733 23. CR (14)Br 12 1.99995 -2.62116 24. CR ( 1) C 13 1.99998 -10.26435 25. CR ( 1) O 14 1.99999 -19.12067 26. LP ( 1) O 2 1.96068 -0.52971 63(v),59(v),81(v),125(v) 77(r),65(v),60(v),61(v) 27. LP ( 2) O 2 1.86206 -0.35331 64(v),60(v),61(v),127(v) 83(v) 28. LP ( 1) O 9 1.97882 -0.54918 65(v),234(v),237(v),73(v) 29. LP ( 2) O 9 1.85399 -0.34835 74(v),236(v),279(v),243(v) 30. LP ( 1)Br 12 1.99442 -0.66668 190(v),71(v),68(v) 31. LP ( 2)Br 12 1.97322 -0.28584 68(v),71(v),191(v) 32. LP ( 3)Br 12 1.91775 -0.28658 69(v),192(v) 33. LP ( 1) O 14 1.98500 -0.56518 323(v),70(v),337(v),347(g) 34. LP ( 2) O 14 1.86921 -0.27122 80(v),70(v),324(v) 35. BD ( 1) C 1- O 2 1.99197 -0.76724 65(v),126(v) 36. BD ( 1) C 1- H 17 1.99181 -0.52760 62(v) 37. BD ( 1) C 1- H 18 1.99478 -0.53014 103(v) 38. BD ( 1) C 1- H 19 1.99478 -0.53014 103(v) 39. BD ( 1) O 2- C 3 1.99094 -0.82541 82(v),73(v),63(g),66(v) 235(v) 40. BD ( 1) C 3- C 4 1.97694 -0.64829 65(g),76(v),66(g),169(v) 70(v),235(v),67(g),104(v) 62(g) 41. BD ( 2) C 3- C 4 1.71329 -0.29623 74(v),69(v),103(v),238(v) 174(v) 42. BD ( 1) C 3- C 8 1.97157 -0.64495 58(v),63(g),73(g),67(v) 75(v),213(v),148(v),212(v) 104(v),257(v) 43. BD ( 1) C 4- C 5 1.95982 -0.60900 72(v),62(v),68(g),63(g) 126(v),78(v),190(v),67(g) 70(g),130(v),325(v),372(v) 324(v),159(g),164(g) 44. BD ( 1) C 4- H 16 1.97410 -0.51796 68(v),65(v),62(v),125(v) 130(v),168(v),133(v),173(v) 70(v),66(g),169(v),372(g) 63(g) 45. BD ( 1) C 5- C 6 1.97548 -0.63540 66(g),70(g),212(v),75(v) 71(g),67(v),323(v),152(v) 325(v),147(v),80(v) 46. BD ( 2) C 5- C 6 1.66011 -0.28292 64(v),79(v),74(v),214(v) 149(v),288(v),69(g),329(v) 47. BD ( 1) C 5- C 13 1.97991 -0.59649 63(v),71(v),68(g),147(v) 190(v),345(v),66(g),197(v) 178(g),78(g),185(g) 48. BD ( 1) C 6- C 7 1.97719 -0.63771 70(v),76(v),168(v),68(g) 73(g),75(g),234(v),237(v) 240(v) 49. BD ( 1) C 6-Br 12 1.98278 -0.54919 66(v),73(v),168(v),212(v) 172(v),75(v) 50. BD ( 1) C 7- C 8 1.96838 -0.63570 72(v),71(g),62(v),65(g) 77(v),125(v),191(v),75(g) 257(v),190(v),194(v),76(g) 51. BD ( 2) C 7- C 8 1.63618 -0.28415 69(v),64(v),256(v),131(v) 74(g),193(v),192(v) 52. BD ( 1) C 7- H 11 1.97646 -0.50279 68(v),65(v),76(v),71(g) 190(v),242(v),72(v),234(v) 53. BD ( 1) C 8- O 9 1.99331 -0.83847 63(v),71(v),73(g) 54. BD ( 1) O 9- H 10 1.98684 -0.71347 73(v),234(v),65(v),235(v) 55. BD ( 1) C 13- O 14 1.99571 -0.92047 168(v),169(v),70(g),66(v) 56. BD ( 2) C 13- O 14 1.97961 -0.38722 69(v) 57. BD ( 1) C 13- H 15 1.98662 -0.51105 68(v),345(v),168(v) ------ non-Lewis ---------------------------------- 58. BD*( 1) C 1- O 2 0.00882 0.24761 59. BD*( 1) C 1- H 17 0.00826 0.36429 60. BD*( 1) C 1- H 18 0.01774 0.34814 61. BD*( 1) C 1- H 19 0.01774 0.34814 62. BD*( 1) O 2- C 3 0.02794 0.32628 63. BD*( 1) C 3- C 4 0.02420 0.55382 64. BD*( 2) C 3- C 4 0.36739 -0.00101 65. BD*( 1) C 3- C 8 0.03709 0.51279 66. BD*( 1) C 4- C 5 0.01969 0.51965 67. BD*( 1) C 4- H 16 0.01679 0.40978 68. BD*( 1) C 5- C 6 0.03414 0.54785 69. BD*( 2) C 5- C 6 0.45715 -0.00281 70. BD*( 1) C 5- C 13 0.06403 0.43161 71. BD*( 1) C 6- C 7 0.01924 0.55458 72. BD*( 1) C 6-Br 12 0.03317 0.08934 73. BD*( 1) C 7- C 8 0.02322 0.54408 74. BD*( 2) C 7- C 8 0.36420 0.00170 75. BD*( 1) C 7- H 11 0.01356 0.41117 76. BD*( 1) C 8- O 9 0.01778 0.34326 77. BD*( 1) O 9- H 10 0.01232 0.38362 78. BD*( 1) C 13- O 14 0.00405 0.61748 79. BD*( 2) C 13- O 14 0.13002 0.00310 80. BD*( 1) C 13- H 15 0.07038 0.34253 81. RY ( 1) C 1 0.00239 1.28739 82. RY ( 2) C 1 0.00139 0.92763 83. RY ( 3) C 1 0.00120 1.48146 84. RY ( 4) C 1 0.00020 0.91587 85. RY ( 5) C 1 0.00019 2.39632 86. RY ( 6) C 1 0.00010 1.86786 87. RY ( 7) C 1 0.00004 1.28640 88. RY ( 8) C 1 0.00003 1.39432 89. RY ( 9) C 1 0.00001 1.32194 90. RY (10) C 1 0.00001 2.45735 91. RY (11) C 1 0.00000 2.35432 92. RY (12) C 1 0.00000 3.48786 93. RY (13) C 1 0.00000 1.36336 94. RY (14) C 1 0.00000 1.31455 95. RY (15) C 1 0.00000 3.10881 96. RY (16) C 1 0.00000 1.27443 97. RY (17) C 1 0.00000 3.01176 98. RY (18) C 1 0.00000 17.24032 99. RY (19) C 1 0.00000 3.36400 100. RY (20) C 1 0.00000 2.21914 101. RY (21) C 1 0.00000 3.37883 102. RY (22) C 1 0.00000 2.99987 103. RY ( 1) O 2 0.00507 0.51797 104. RY ( 2) O 2 0.00368 0.75356 105. RY ( 3) O 2 0.00096 1.27578 106. RY ( 4) O 2 0.00034 1.42559 107. RY ( 5) O 2 0.00019 2.49902 108. RY ( 6) O 2 0.00015 1.82364 109. RY ( 7) O 2 0.00015 3.51502 110. RY ( 8) O 2 0.00011 1.11244 111. RY ( 9) O 2 0.00006 2.50561 112. RY (10) O 2 0.00004 1.74045 113. RY (11) O 2 0.00002 1.99080 114. RY (12) O 2 0.00002 1.67767 115. RY (13) O 2 0.00001 2.19425 116. RY (14) O 2 0.00000 5.24458 117. RY (15) O 2 0.00000 4.89026 118. RY (16) O 2 0.00000 7.75433 119. RY (17) O 2 0.00000 6.37582 120. RY (18) O 2 0.00000 5.41637 121. RY (19) O 2 0.00000 5.03090 122. RY (20) O 2 0.00000 7.39037 123. RY (21) O 2 0.00000 42.01942 124. RY (22) O 2 0.00000 10.84974 125. RY ( 1) C 3 0.00538 1.39091 126. RY ( 2) C 3 0.00338 1.68734 127. RY ( 3) C 3 0.00152 1.84669 128. RY ( 4) C 3 0.00132 1.66390 129. RY ( 5) C 3 0.00080 1.35069 130. RY ( 6) C 3 0.00061 4.11201 131. RY ( 7) C 3 0.00038 1.14860 132. RY ( 8) C 3 0.00028 2.27253 133. RY ( 9) C 3 0.00026 2.92145 134. RY (10) C 3 0.00016 3.11333 135. RY (11) C 3 0.00011 2.11416 136. RY (12) C 3 0.00009 2.03937 137. RY (13) C 3 0.00008 2.69732 138. RY (14) C 3 0.00004 2.89220 139. RY (15) C 3 0.00003 2.21995 140. RY (16) C 3 0.00003 3.36108 141. RY (17) C 3 0.00002 12.49810 142. RY (18) C 3 0.00001 5.73281 143. RY (19) C 3 0.00001 3.04738 144. RY (20) C 3 0.00000 1.72610 145. RY (21) C 3 0.00000 3.55266 146. RY (22) C 3 0.00000 2.48767 147. RY ( 1) C 4 0.00455 1.59763 148. RY ( 2) C 4 0.00184 1.10899 149. RY ( 3) C 4 0.00106 0.52353 150. RY ( 4) C 4 0.00085 1.59268 151. RY ( 5) C 4 0.00039 1.41384 152. RY ( 6) C 4 0.00034 2.93654 153. RY ( 7) C 4 0.00026 1.22212 154. RY ( 8) C 4 0.00023 1.04882 155. RY ( 9) C 4 0.00019 3.11082 156. RY (10) C 4 0.00014 1.36344 157. RY (11) C 4 0.00005 3.55340 158. RY (12) C 4 0.00004 3.58396 159. RY (13) C 4 0.00002 3.20085 160. RY (14) C 4 0.00001 0.98637 161. RY (15) C 4 0.00001 3.41627 162. RY (16) C 4 0.00001 2.43392 163. RY (17) C 4 0.00001 4.08086 164. RY (18) C 4 0.00000 14.84619 165. RY (19) C 4 0.00000 2.69227 166. RY (20) C 4 0.00000 3.25525 167. RY (21) C 4 0.00000 5.51559 168. RY ( 1) C 5 0.00753 1.29643 169. RY ( 2) C 5 0.00324 1.79698 170. RY ( 3) C 5 0.00126 0.78858 171. RY ( 4) C 5 0.00098 1.45356 172. RY ( 5) C 5 0.00062 2.70286 173. RY ( 6) C 5 0.00049 2.60614 174. RY ( 7) C 5 0.00047 2.05461 175. RY ( 8) C 5 0.00036 1.75898 176. RY ( 9) C 5 0.00019 3.63414 177. RY (10) C 5 0.00015 4.07484 178. RY (11) C 5 0.00013 4.32034 179. RY (12) C 5 0.00006 2.98781 180. RY (13) C 5 0.00005 2.50286 181. RY (14) C 5 0.00005 3.54886 182. RY (15) C 5 0.00003 3.06150 183. RY (16) C 5 0.00001 4.57353 184. RY (17) C 5 0.00001 0.70134 185. RY (18) C 5 0.00000 7.32886 186. RY (19) C 5 0.00000 1.93800 187. RY (20) C 5 0.00000 3.04437 188. RY (21) C 5 0.00000 4.93059 189. RY (22) C 5 0.00000 2.57622 190. RY ( 1) C 6 0.00636 1.22609 191. RY ( 2) C 6 0.00544 0.76076 192. RY ( 3) C 6 0.00315 0.78588 193. RY ( 4) C 6 0.00097 1.61530 194. RY ( 5) C 6 0.00084 2.11866 195. RY ( 6) C 6 0.00046 3.19292 196. RY ( 7) C 6 0.00028 2.70034 197. RY ( 8) C 6 0.00022 3.79860 198. RY ( 9) C 6 0.00015 1.60130 199. RY (10) C 6 0.00010 2.63436 200. RY (11) C 6 0.00008 2.56528 201. RY (12) C 6 0.00006 1.86773 202. RY (13) C 6 0.00005 4.86348 203. RY (14) C 6 0.00004 1.47570 204. RY (15) C 6 0.00002 3.34441 205. RY (16) C 6 0.00001 2.24697 206. RY (17) C 6 0.00001 4.76453 207. RY (18) C 6 0.00000 1.91291 208. RY (19) C 6 0.00000 3.52623 209. RY (20) C 6 0.00000 2.90749 210. RY (21) C 6 0.00000 15.20121 211. RY (22) C 6 0.00000 1.74243 212. RY ( 1) C 7 0.00563 1.23525 213. RY ( 2) C 7 0.00380 0.90947 214. RY ( 3) C 7 0.00124 0.76125 215. RY ( 4) C 7 0.00073 1.82300 216. RY ( 5) C 7 0.00059 1.44271 217. RY ( 6) C 7 0.00046 1.17907 218. RY ( 7) C 7 0.00027 3.14199 219. RY ( 8) C 7 0.00025 1.67364 220. RY ( 9) C 7 0.00010 3.66697 221. RY (10) C 7 0.00008 3.12580 222. RY (11) C 7 0.00005 3.35458 223. RY (12) C 7 0.00003 0.99908 224. RY (13) C 7 0.00003 3.33308 225. RY (14) C 7 0.00001 5.69458 226. RY (15) C 7 0.00001 2.16788 227. RY (16) C 7 0.00001 1.65284 228. RY (17) C 7 0.00001 7.95946 229. RY (18) C 7 0.00000 3.63806 230. RY (19) C 7 0.00000 5.44268 231. RY (20) C 7 0.00000 2.78595 232. RY (21) C 7 0.00000 3.34474 233. RY (22) C 7 0.00000 4.26219 234. RY ( 1) C 8 0.00636 1.18794 235. RY ( 2) C 8 0.00343 1.53631 236. RY ( 3) C 8 0.00203 1.68007 237. RY ( 4) C 8 0.00144 2.22933 238. RY ( 5) C 8 0.00078 1.61426 239. RY ( 6) C 8 0.00063 1.93931 240. RY ( 7) C 8 0.00039 3.52494 241. RY ( 8) C 8 0.00035 3.64340 242. RY ( 9) C 8 0.00019 3.56589 243. RY (10) C 8 0.00018 0.89738 244. RY (11) C 8 0.00013 3.57960 245. RY (12) C 8 0.00005 2.36292 246. RY (13) C 8 0.00005 2.42611 247. RY (14) C 8 0.00003 1.87140 248. RY (15) C 8 0.00002 3.52878 249. RY (16) C 8 0.00001 2.96920 250. RY (17) C 8 0.00001 0.85666 251. RY (18) C 8 0.00001 6.12142 252. RY (19) C 8 0.00000 7.94343 253. RY (20) C 8 0.00000 2.70358 254. RY (21) C 8 0.00000 4.36161 255. RY (22) C 8 0.00000 2.53223 256. RY ( 1) O 9 0.00277 0.55622 257. RY ( 2) O 9 0.00205 0.84994 258. RY ( 3) O 9 0.00041 0.70685 259. RY ( 4) O 9 0.00018 1.98946 260. RY ( 5) O 9 0.00010 2.21074 261. RY ( 6) O 9 0.00008 1.16725 262. RY ( 7) O 9 0.00007 2.01256 263. RY ( 8) O 9 0.00005 1.55592 264. RY ( 9) O 9 0.00003 1.51930 265. RY (10) O 9 0.00001 1.67535 266. RY (11) O 9 0.00001 2.21388 267. RY (12) O 9 0.00000 2.18281 268. RY (13) O 9 0.00000 1.96400 269. RY (14) O 9 0.00000 4.84758 270. RY (15) O 9 0.00000 42.51711 271. RY (16) O 9 0.00000 7.07881 272. RY (17) O 9 0.00000 6.50538 273. RY (18) O 9 0.00000 5.72173 274. RY (19) O 9 0.00000 6.19683 275. RY (20) O 9 0.00000 6.69712 276. RY (21) O 9 0.00000 6.83258 277. RY (22) O 9 0.00000 10.18501 278. RY ( 1) H 10 0.00115 1.68702 279. RY ( 2) H 10 0.00091 1.75276 280. RY ( 3) H 10 0.00034 2.02590 281. RY ( 4) H 10 0.00018 1.96956 282. RY ( 5) H 10 0.00001 2.44604 283. RY ( 1) H 11 0.00183 0.56773 284. RY ( 2) H 11 0.00031 2.65799 285. RY ( 3) H 11 0.00013 1.79777 286. RY ( 4) H 11 0.00006 2.19858 287. RY ( 5) H 11 0.00005 2.27017 288. RY ( 1)Br 12 0.00302 0.52024 289. RY ( 2)Br 12 0.00150 0.76626 290. RY ( 3)Br 12 0.00083 0.77395 291. RY ( 4)Br 12 0.00044 0.61611 292. RY ( 5)Br 12 0.00014 0.38513 293. RY ( 6)Br 12 0.00011 1.52246 294. RY ( 7)Br 12 0.00005 1.65571 295. RY ( 8)Br 12 0.00003 2.94265 296. RY ( 9)Br 12 0.00003 1.42511 297. RY (10)Br 12 0.00003 0.86824 298. RY (11)Br 12 0.00002 0.29509 299. RY (12)Br 12 0.00001 2.25074 300. RY (13)Br 12 0.00001 2.74578 301. RY (14)Br 12 0.00001 3.11573 302. RY (15)Br 12 0.00000 3.16543 303. RY (16)Br 12 0.00000 4.11324 304. RY (17)Br 12 0.00000 2.41798 305. RY (18)Br 12 0.00000 2.09257 306. RY (19)Br 12 0.00000 1.84981 307. RY (20)Br 12 0.00000 2.12566 308. RY (21)Br 12 0.00000 9.47121 309. RY (22)Br 12 0.00000 274.93492 310. RY (23)Br 12 0.00000 141.75895 311. RY (24)Br 12 0.00000 6.11788 312. RY (25)Br 12 0.00000 12.93003 313. RY (26)Br 12 0.00000 188.04589 314. RY (27)Br 12 0.00000 6.83170 315. RY (28)Br 12 0.00000 95.89932 316. RY (29)Br 12 0.00000 11.41925 317. RY (30)Br 12 0.00000 4.58006 318. RY (31)Br 12 0.00000 5.17383 319. RY (32)Br 12 0.00000 403.53697 320. RY (33)Br 12 0.00000 804.15886 321. RY (34)Br 12 0.00000 7.88154 322. RY (35)Br 12 0.00000 14.14831 323. RY ( 1) C 13 0.01176 1.10103 324. RY ( 2) C 13 0.00458 1.75284 325. RY ( 3) C 13 0.00202 1.61216 326. RY ( 4) C 13 0.00149 1.74034 327. RY ( 5) C 13 0.00040 2.18940 328. RY ( 6) C 13 0.00022 3.10502 329. RY ( 7) C 13 0.00017 0.51844 330. RY ( 8) C 13 0.00016 2.66731 331. RY ( 9) C 13 0.00007 0.98946 332. RY (10) C 13 0.00005 8.30839 333. RY (11) C 13 0.00002 2.28891 334. RY (12) C 13 0.00001 1.03115 335. RY (13) C 13 0.00001 4.34702 336. RY (14) C 13 0.00001 1.88869 337. RY (15) C 13 0.00001 2.56459 338. RY (16) C 13 0.00000 1.16408 339. RY (17) C 13 0.00000 2.86979 340. RY (18) C 13 0.00000 5.91610 341. RY (19) C 13 0.00000 2.76074 342. RY (20) C 13 0.00000 3.12688 343. RY (21) C 13 0.00000 2.13261 344. RY (22) C 13 0.00000 4.42416 345. RY ( 1) O 14 0.00402 0.79030 346. RY ( 2) O 14 0.00092 0.57788 347. RY ( 3) O 14 0.00064 1.30423 348. RY ( 4) O 14 0.00010 1.76943 349. RY ( 5) O 14 0.00004 2.31553 350. RY ( 6) O 14 0.00004 1.75226 351. RY ( 7) O 14 0.00001 2.31959 352. RY ( 8) O 14 0.00001 1.55440 353. RY ( 9) O 14 0.00001 0.99285 354. RY (10) O 14 0.00001 2.77657 355. RY (11) O 14 0.00000 2.12907 356. RY (12) O 14 0.00000 3.18508 357. RY (13) O 14 0.00000 7.53946 358. RY (14) O 14 0.00000 5.69403 359. RY (15) O 14 0.00000 7.10730 360. RY (16) O 14 0.00000 1.83020 361. RY (17) O 14 0.00000 6.79091 362. RY (18) O 14 0.00000 41.31743 363. RY (19) O 14 0.00000 6.11698 364. RY (20) O 14 0.00000 3.84585 365. RY (21) O 14 0.00000 7.58590 366. RY (22) O 14 0.00000 7.83483 367. RY ( 1) H 15 0.00297 0.54469 368. RY ( 2) H 15 0.00016 2.42756 369. RY ( 3) H 15 0.00008 1.73382 370. RY ( 4) H 15 0.00006 2.34193 371. RY ( 5) H 15 0.00006 2.26599 372. RY ( 1) H 16 0.00226 0.97598 373. RY ( 2) H 16 0.00033 2.56511 374. RY ( 3) H 16 0.00020 1.79311 375. RY ( 4) H 16 0.00005 2.35770 376. RY ( 5) H 16 0.00004 2.23220 377. RY ( 1) H 17 0.00028 0.52935 378. RY ( 2) H 17 0.00006 1.81340 379. RY ( 3) H 17 0.00006 2.26109 380. RY ( 4) H 17 0.00002 2.35020 381. RY ( 5) H 17 0.00000 2.17961 382. RY ( 1) H 18 0.00135 0.42803 383. RY ( 2) H 18 0.00009 2.05950 384. RY ( 3) H 18 0.00007 2.23241 385. RY ( 4) H 18 0.00004 2.26285 386. RY ( 5) H 18 0.00002 2.17941 387. RY ( 1) H 19 0.00135 0.42803 388. RY ( 2) H 19 0.00009 2.05950 389. RY ( 3) H 19 0.00007 2.23241 390. RY ( 4) H 19 0.00004 2.26285 391. RY ( 5) H 19 0.00002 2.17941 ------------------------------- Total Lewis 112.05335 ( 98.2924%) Valence non-Lewis 1.78893 ( 1.5692%) Rydberg non-Lewis 0.15772 ( 0.1384%) ------------------------------- Total unit 1 114.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 9 2 12 3 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 5831680 words of 99526215 available 84 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 59 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.57 above minimum (rhomin=1.94665) Initial loops searched 114 bonding pattern(s); 7 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 3.06 kcal/mol for reference 3 Delocalization list threshold set to 1.08 kcal/mol for reference 4 Delocalization list threshold set to 1.08 kcal/mol for reference 5 Delocalization list threshold set to 19.12 kcal/mol for reference 6 Delocalization list threshold set to 4.18 kcal/mol for reference 7 Reference 1: rho*=2.05305, f(w)=0.96794 converged after 133 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=1.94665, f(w)=0.96515 converged after 123 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.43123, f(w)=0.89981 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.47313, f(w)=0.84158 converged after 108 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.33432, f(w)=0.84407 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.45147, f(w)=0.90346 converged after 121 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=2.40680, f(w)=0.91298 converged after 115 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03823, F(W)=0.21676 converged after 209 iterations 5 reference structures have low weight (<35.0% of 10.4%); discarded Delocalization list threshold set to 1.03 kcal/mol for reference 8 Delocalization list threshold set to 1.00 kcal/mol for reference 9 Reference 8: rho*=2.69816, f(w)=0.87426 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 9: rho*=2.63067, f(w)=0.88369 converged after 112 iterations low weight, neglected in multi-reference treatment 2 reference structures have low weight (<35.0% of 10.4%); discarded Delocalization list threshold set to 1.08 kcal/mol for reference 3 Delocalization list threshold set to 3.06 kcal/mol for reference 4 Delocalization list threshold set to 4.18 kcal/mol for reference 5 Reference 3: rho*=2.47313, f(w)=0.84164 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.43123, f(w)=0.90123 converged after 112 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.40680, f(w)=0.91324 converged after 113 iterations low weight, neglected in multi-reference treatment 3 reference structures have low weight (<35.0% of 10.4%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.48210 2.05305 0.05261 0.96794 0.97853 0.97853 2 0.51790 1.94665 0.04842 0.96515 0.97666 0.97666 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 1 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. O 0 0 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. Br 0 0 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 13. C 0 0 0 0 1 0 0 0 0 0 0 0 0 2 1 0 0 14. O 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. O 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. C 0 0 9. O 0 0 10. H 0 0 11. H 0 0 12. Br 0 0 13. C 0 0 14. O 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 17.57 2* 15.61 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 6.23 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 4 4.53 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 5 4.24 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 6 (2) 4.04 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- O 9, C 3, ( O 9) 7 3.86 ( C 7- C 8), C 8- O 9, C 7, ( O 9) 8 3.51 ( C 5- C 6), C 5- C 13, ( C 13- O 14), O 14 9 (2) 3.44 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- O 14), O 14 10 (2) 2.87 O 2- C 3, ( C 3- C 4), ( O 2), C 4 11 2.48 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 8 12 (2) 2.43 ( C 5- C 6), C 6-Br 12, C 5, (Br 12) 13 (2) 2.27 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6-Br 12, ( C 7- C 8), C 7, (Br 12) 14 1.95 C 13- O 14, ( C 13- H 15), ( O 14), H 15 15 1.81 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 13- O 14, ( C 13- H 15), ( O 14), H 15 16 (2) 1.65 ( C 5- C 13), C 13- O 14, C 5, ( O 14) 17 (2) 1.54 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 13), C 6- C 7, ( C 7- C 8), C 13- O 14, C 5, ( O 14) 18 1.03 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 19 0.50 C 1- O 2, ( C 1- H 18), ( O 2), H 18 20 0.50 C 1- O 2, ( C 1- H 19), ( O 2), H 19 21 0.49 C 6- C 7, ( C 6-Br 12), ( C 7- C 8), Br 12 22 0.48 ( C 3- C 8), C 8- O 9, C 3, ( O 9) 23 0.47 C 1- O 2, ( C 1- H 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 18 24 0.47 C 1- O 2, ( C 1- H 19), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 19 25 0.44 ( C 4- C 5), C 5- C 6, ( C 6-Br 12), Br 12 26 0.43 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6-Br 12), ( C 7- C 8), ( C 7- C 8), Br 12 27 0.43 ( C 5- C 6), C 5- C 13, ( C 13- O 14), C 6 28 0.43 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6-Br 12), ( C 7- C 8), Br 12 29 0.42 ( O 2- C 3), C 3- C 4, ( C 4- H 16), O 2 30 0.40 ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- O 14), C 4 31 0.39 ( O 2- C 3), C 3- C 8, C 4- C 5, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 2 32 0.32 ( C 6- C 7), C 6-Br 12, C 7, (Br 12) 33 0.30 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 34 0.29 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6-Br 12, ( C 7- C 8), C 5, (Br 12) 35 0.28 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1 36 0.28 C 1- O 2, ( C 1- H 17), ( O 2), H 17 37 0.27 C 7- C 8, ( C 7- H 11), ( C 8- O 9), O 9 38 0.27 O 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 4 39 0.26 ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 40 0.26 C 1- O 2, ( C 1- H 17), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 17 41 0.25 ( C 5- C 6), C 5- C 13, ( C 13- H 15), C 6 42 0.25 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 11), ( C 8- O 9), O 9 43 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 44 0.24 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 45 0.24 ( C 4- C 5), C 5- C 6, ( C 6-Br 12), C 4 46 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 13, C 6- C 7, ( C 7- C 8), ( C 13- H 15), C 6 47 0.22 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6-Br 12), ( C 7- C 8), C 4 48 0.19 ( C 4- C 5), C 5- C 13, ( C 13- O 14), O 14 49 0.17 ( C 6- C 7), ( C 7- H 11), C 7, H 11 50 0.17 ( C 5- C 6), C 6- C 7, ( C 7- H 11), H 11 51 0.17 ( C 3- C 4), C 4- C 5, ( C 5- C 13), C 3 52 0.16 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 11), H 11 53 0.16 ( O 2- C 3), C 3- C 8, ( C 7- C 8), C 7 54 0.16 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 7- C 8), ( C 7- H 11), C 7, H 11 55 0.16 O 2- H 10, ( O 9- H 10), ( O 2), O 9 56 0.16 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 13), C 6- C 7, ( C 7- C 8), C 3 57 0.16 C 4- C 5, ( C 4- H 16), ( C 5- C 6), H 16 58 0.15 O 2- O 9, ( O 9- H 10), ( O 2), H 10 59 0.15 ( C 3- C 4), ( C 4- H 16), C 4, H 16 60 0.15 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 61 0.15 O 2- H 10, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 9- H 10), ( O 2), O 9 62 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 16), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 63 0.15 ( C 3- C 8), C 7- C 8, ( C 7- H 11), C 3 64 0.14 C 1- O 2, ( C 1- H 17), ( O 2- C 3), C 3 65 0.14 O 2- O 9, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 9- H 10), ( O 2), H 10 66 0.14 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, H 16 67 0.13 ( C 6- C 7), C 7- C 8, ( C 8- O 9), O 9 68 0.13 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 11), C 3 69 0.13 C 1- O 2, ( C 1- H 17), ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3 70 0.13 C 6- C 7, ( C 6-Br 12), ( C 7- C 8), C 8 71 0.13 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- O 9), O 9 72 0.13 ( C 3- C 4), C 3- C 8, ( C 8- O 9), O 9 73 0.12 ( C 4- C 5), ( C 5- C 13), C 4, C 5 74 0.12 ( C 5- C 6), C 6- C 7, ( C 7- H 11), C 5 75 0.12 ( C 3- C 4), ( C 4- C 5), C 4, C 5 76 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6-Br 12), ( C 7- C 8), ( C 7- C 8), C 8 77 0.12 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 78 0.12 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- O 9), O 9 79 0.12 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 80 0.12 C 3- C 4, ( C 3- C 8), ( C 4- H 16), H 16 81 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 11), C 5 82 0.11 ( C 3- C 4), C 3- C 8, ( C 5- C 6), ( C 5- C 13), C 6- C 7, ( C 7- C 8), C 4, C 5 83 0.11 ( C 3- C 4), ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, C 5 84 0.11 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 85 0.11 C 4- C 5, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 86 0.11 ( C 4- C 5), ( C 5- C 6), C 4, C 5 87 0.11 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 88 0.11 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), O 2 89 0.10 ( O 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 2 90 0.10 ( C 3- C 4), C 3- C 8, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, C 5 91-136 3.06 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0059 1.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0195 1.9246 1.0468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 c 0.6105 --- 0.6381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4090 --- 0.4088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 3. C t 0.0000 1.0468 0.0620 1.4654 0.0000 0.0000 0.0000 1.3713 0.0000 c 0.0000 0.6381 --- 1.3980 0.0000 0.0000 0.0000 1.3133 0.0000 i 0.0000 0.4088 --- 0.0675 0.0000 0.0000 0.0000 0.0580 0.0000 4. C t 0.0000 0.0000 1.4654 0.1016 1.3861 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3980 --- 1.3362 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0675 --- 0.0499 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.3861 0.1348 1.4188 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3362 --- 1.3447 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0499 --- 0.0740 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4188 0.0599 1.4396 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3447 --- 1.3881 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0740 --- 0.0515 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4396 0.0928 1.4287 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3881 --- 1.3536 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0515 --- 0.0752 0.0000 8. C t 0.0000 0.0000 1.3713 0.0000 0.0000 0.0000 1.4287 0.0379 1.0779 c 0.0000 0.0000 1.3133 0.0000 0.0000 0.0000 1.3536 --- 0.6667 i 0.0000 0.0000 0.0580 0.0000 0.0000 0.0000 0.0752 --- 0.4111 9. O t 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 1.0779 1.9296 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6667 --- i 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.4111 --- 10. H t 0.0000 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9876 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4896 i 0.0000 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4980 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9811 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7444 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2367 0.0000 0.0000 12. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0281 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9621 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0660 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 1.0416 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8961 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1455 0.0000 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9783 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7643 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2140 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9918 0.9903 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7949 0.8051 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1969 0.1852 2. O t 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9783 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7643 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2140 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0416 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8961 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1455 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 1.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. Br t 0.0000 0.0000 2.9649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0026 1.9898 0.9574 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 1.3100 0.8261 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.6798 0.1314 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 1.9898 2.0018 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3100 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.6798 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9574 0.0000 0.0376 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8261 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1314 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9903 c 0.8051 i 0.1852 2. O t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. O t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. Br t 0.0000 c 0.0000 i 0.0000 13. C t 0.0000 c 0.0000 i 0.0000 14. O t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0097 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9918 3.0156 0.9763 2. O 2.0723 1.2486 0.8237 3. C 3.8836 3.3494 0.5342 4. C 3.8298 3.4985 0.3313 5. C 3.8464 3.5770 0.2694 6. C 3.8864 3.6949 0.1915 7. C 3.8494 3.4860 0.3633 8. C 3.8779 3.3336 0.5443 9. O 2.0684 1.1564 0.9120 10. H 0.9907 0.4896 0.5010 11. H 0.9811 0.7444 0.2367 12. Br 1.0281 0.9621 0.0660 13. C 3.9889 3.0322 0.9567 14. O 1.9898 1.3100 0.6798 15. H 0.9574 0.8261 0.1314 16. H 0.9783 0.7643 0.2140 17. H 0.9918 0.7949 0.1969 18. H 0.9903 0.8051 0.1852 19. H 0.9903 0.8051 0.1852 $NRTSTR STR ! Wgt = 17.57% LONE 2 2 9 2 12 3 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 3 4 S 3 8 S 4 5 S 4 16 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END STR ! Wgt = 15.61% LONE 2 2 9 2 12 3 14 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 3 4 D 3 8 D 4 5 S 4 16 S 5 6 S 5 13 D 6 7 S 6 12 S 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 15 END END $END Maximum scratch memory used by NBO was 6563081 words (50.07 MB) Maximum scratch memory used by G09NBO was 850453 words (6.49 MB) Read Unf file /scratch/webmo-13362/153781/Gau-20595.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 2-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde NAtoms= 19 NBasis= 392 NBsUse= 392 ICharg= 0 Multip= 1 NE= 114 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -3109.02031830 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-311+G(2d,p)\C8H7Br1O3\ZDANOVSKAIA\17- Sep-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom =Connectivity\\2-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde \\0,1\C\O,1,1.4247913\C,2,1.367928838,1,118.2089034\C,3,1.378300203,2, 126.6820925,1,0.,0\C,4,1.408785738,3,121.6876651,2,180.,0\C,5,1.399929 728,4,118.1017921,3,0.,0\C,6,1.388204809,5,120.6622854,4,0.,0\C,3,1.40 6308338,4,119.1129751,5,0.,0\O,8,1.352267986,3,120.4528906,4,180.,0\H, 9,0.968534879,8,108.2698106,3,0.,0\H,7,1.081152409,6,120.913741,5,180. ,0\Br,6,1.909194871,7,116.2919459,8,180.,0\C,5,1.477516752,6,126.57847 55,7,180.,0\O,13,1.207430974,5,127.6050289,6,0.,0\H,13,1.112104877,5,1 12.4285968,6,180.,0\H,4,1.082885365,5,117.7673393,6,180.,0\H,1,1.08721 4162,2,105.9737811,3,180.,0\H,1,1.093172839,2,110.8955195,3,-61.157493 67,0\H,1,1.093172839,2,110.8955195,3,61.15749367,0\\Version=EM64L-G09R evD.01\State=1-A'\HF=-3109.0203183\RMSD=9.471e-09\Dipole=-2.0934236,0. ,-1.3882246\Quadrupole=-4.203949,-2.5992303,6.8031794,0.,8.1706175,0.\ PG=CS [SG(C8H5Br1O3),X(H2)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 44 minutes 58.2 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 17 20:24:51 2017.