Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/153780/Gau-28085.inp" -scrdir="/scratch/webmo-13362/153780/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28086. 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; ------------------------------------------------------- 3-​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 Br 7 B10 6 A9 5 D8 0 H 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 1.42512 B2 1.36857 B3 1.38187 B4 1.40151 B5 1.39363 B6 1.38334 B7 1.40923 B8 1.34793 B9 0.96904 B10 1.90672 B11 1.08132 B12 1.47407 B13 1.21018 B14 1.11107 B15 1.0824 B16 1.08719 B17 1.093 B18 1.093 A1 118.27868 A2 126.28164 A3 119.64644 A4 120.32944 A5 119.72639 A6 120.36065 A7 119.97947 A8 108.00332 A9 120.20094 A10 121.08142 A11 120.4898 A12 125.2215 A13 114.42354 A14 119.3342 A15 105.92919 A16 110.88621 A17 110.88621 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 -61.18757 D16 61.18757 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 1.425123 3 6 0 1.205239 0.000000 2.073499 4 6 0 2.453120 0.000000 1.479903 5 6 0 3.602377 0.000000 2.282049 6 6 0 3.490986 0.000000 3.671220 7 6 0 2.238703 0.000000 4.258951 8 6 0 1.084353 0.000000 3.477539 9 8 0 -0.136708 0.000000 4.048448 10 1 0 -0.798359 0.000000 3.340447 11 35 0 2.070566 0.000000 6.158244 12 1 0 4.389795 0.000000 4.272389 13 6 0 4.928323 0.000000 1.638051 14 8 0 5.988069 0.000000 2.222414 15 1 0 4.899591 0.000000 0.527350 16 1 0 2.558362 0.000000 0.402629 17 1 0 -1.045447 0.000000 -0.298379 18 1 0 0.492150 0.894758 -0.389668 19 1 0 0.492150 -0.894758 -0.389668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425123 0.000000 3 C 2.398333 1.368574 0.000000 4 C 2.864945 2.453731 1.381869 0.000000 5 C 4.264372 3.702896 2.406192 1.401510 0.000000 6 C 5.066048 4.151137 2.788790 2.424673 1.393629 7 C 4.811492 3.611422 2.417487 2.787308 2.401613 8 C 3.642678 2.321257 1.409234 2.421585 2.787407 9 O 4.050756 2.626885 2.387728 3.647552 4.135325 10 H 3.434525 2.075053 2.370562 3.746163 4.526222 11 Br 6.497016 5.166205 4.175396 4.693956 4.167892 12 H 6.125651 5.232324 3.869949 3.398336 2.140439 13 C 5.193417 4.932921 3.748462 2.480250 1.474065 14 O 6.387182 6.040915 4.785148 3.612090 2.386438 15 H 4.927889 4.981163 4.004848 2.625372 2.182140 16 H 2.589850 2.755124 2.150058 1.082403 2.149928 17 H 1.087194 2.015793 3.269771 3.924571 5.316096 18 H 1.092998 2.082372 2.715931 2.853295 4.196686 19 H 1.092998 2.082372 2.715931 2.853295 4.196686 6 7 8 9 10 6 C 0.000000 7 C 1.383344 0.000000 8 C 2.414414 1.393961 0.000000 9 O 3.647255 2.384720 1.347934 0.000000 10 H 4.302080 3.172916 1.887697 0.969045 0.000000 11 Br 2.864068 1.906721 2.856360 3.053407 4.021282 12 H 1.081323 2.151134 3.399666 4.532039 5.271191 13 C 2.489922 3.755419 4.261434 5.609327 5.974365 14 O 2.886947 4.266759 5.061795 6.391189 6.877908 15 H 3.445008 4.583140 4.822826 6.145115 6.354538 16 H 3.399041 3.869548 3.409953 4.533806 4.460757 17 H 6.028014 5.617375 4.335160 4.440801 3.647206 18 H 5.126834 5.045860 4.013302 4.570879 4.047193 19 H 5.126834 5.045860 4.013302 4.570879 4.047193 11 12 13 14 15 11 Br 0.000000 12 H 2.989193 0.000000 13 C 5.347796 2.688819 0.000000 14 O 5.553160 2.599400 1.210183 0.000000 15 H 6.301615 3.779577 1.111072 2.014455 0.000000 16 H 5.776249 4.281260 2.672636 3.882591 2.344549 17 H 7.169207 7.101674 6.279784 7.471597 6.002109 18 H 6.794641 6.142231 4.959019 6.150504 4.589885 19 H 6.794641 6.142231 4.959019 6.150504 4.589885 16 17 18 19 16 H 0.000000 17 H 3.671355 0.000000 18 H 2.386955 1.781329 0.000000 19 H 2.386955 1.781329 1.789516 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 1.694832 -3.728200 0.000000 2 8 0 1.871071 -2.314016 0.000000 3 6 0 0.755265 -1.521570 0.000000 4 6 0 -0.556444 -1.956290 0.000000 5 6 0 -1.597681 -1.018177 0.000000 6 6 0 -1.315353 0.346555 0.000000 7 6 0 0.000000 0.774910 0.000000 8 6 0 1.048855 -0.143257 0.000000 9 8 0 2.331145 0.272266 0.000000 10 1 0 2.900162 -0.512124 0.000000 11 35 0 0.401724 2.638831 0.000000 12 1 0 -2.132918 1.054261 0.000000 13 6 0 -2.993090 -1.493258 0.000000 14 8 0 -3.972436 -0.782327 0.000000 15 1 0 -3.101934 -2.598987 0.000000 16 1 0 -0.794100 -3.012280 0.000000 17 1 0 2.695356 -4.153575 0.000000 18 1 0 1.158271 -4.054015 0.894758 19 1 0 1.158271 -4.054015 -0.894758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7737776 0.5033274 0.3055531 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 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 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 948.3546260553 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= 1.60D-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) = -3109.02552829 A.U. after 16 cycles NFock= 16 Conv=0.43D-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 -- -482.82421 -62.47832 -56.29833 -56.29427 -56.29406 Alpha occ. eigenvalues -- -19.19442 -19.18298 -19.12435 -10.27114 -10.26558 Alpha occ. eigenvalues -- -10.26545 -10.25498 -10.24542 -10.20749 -10.20100 Alpha occ. eigenvalues -- -10.19980 -8.69666 -6.52814 -6.51517 -6.51453 Alpha occ. eigenvalues -- -2.63846 -2.63472 -2.63430 -2.62393 -2.62390 Alpha occ. eigenvalues -- -1.11710 -1.08760 -1.05451 -0.89589 -0.82717 Alpha occ. eigenvalues -- -0.79434 -0.75244 -0.73660 -0.67861 -0.63164 Alpha occ. eigenvalues -- -0.59618 -0.58913 -0.53573 -0.53073 -0.50750 Alpha occ. eigenvalues -- -0.50012 -0.47059 -0.45664 -0.45211 -0.44901 Alpha occ. eigenvalues -- -0.42374 -0.41630 -0.41364 -0.38284 -0.37861 Alpha occ. eigenvalues -- -0.37684 -0.36110 -0.31911 -0.29675 -0.26925 Alpha occ. eigenvalues -- -0.25953 -0.24516 Alpha virt. eigenvalues -- -0.07583 -0.03390 -0.02374 -0.01523 -0.00639 Alpha virt. eigenvalues -- 0.01231 0.01645 0.02196 0.03259 0.03438 Alpha virt. eigenvalues -- 0.03936 0.04963 0.05187 0.06186 0.06519 Alpha virt. eigenvalues -- 0.06798 0.07631 0.08970 0.09096 0.09804 Alpha virt. eigenvalues -- 0.10216 0.10856 0.11398 0.11728 0.12520 Alpha virt. eigenvalues -- 0.13581 0.13761 0.14743 0.14992 0.15144 Alpha virt. eigenvalues -- 0.15266 0.15850 0.16458 0.17173 0.17751 Alpha virt. eigenvalues -- 0.17763 0.19097 0.19350 0.19785 0.20138 Alpha virt. eigenvalues -- 0.20753 0.21790 0.22451 0.23214 0.23616 Alpha virt. eigenvalues -- 0.24093 0.24618 0.25138 0.25995 0.26431 Alpha virt. eigenvalues -- 0.26997 0.27301 0.27652 0.28739 0.29698 Alpha virt. eigenvalues -- 0.30548 0.31114 0.31559 0.32120 0.32698 Alpha virt. eigenvalues -- 0.33949 0.34055 0.34106 0.35713 0.36010 Alpha virt. eigenvalues -- 0.36315 0.37898 0.38334 0.40348 0.41576 Alpha virt. eigenvalues -- 0.42637 0.43220 0.44530 0.44574 0.46147 Alpha virt. eigenvalues -- 0.47347 0.48162 0.48879 0.50316 0.51048 Alpha virt. eigenvalues -- 0.51896 0.52543 0.53010 0.54906 0.55009 Alpha virt. eigenvalues -- 0.55960 0.56568 0.56986 0.57387 0.58755 Alpha virt. eigenvalues -- 0.58899 0.60419 0.61849 0.62722 0.63397 Alpha virt. eigenvalues -- 0.63410 0.63702 0.65208 0.68090 0.68807 Alpha virt. eigenvalues -- 0.69691 0.70098 0.71861 0.72552 0.73022 Alpha virt. eigenvalues -- 0.74018 0.74483 0.76599 0.76714 0.77450 Alpha virt. eigenvalues -- 0.79008 0.81575 0.81943 0.82143 0.82782 Alpha virt. eigenvalues -- 0.84835 0.86978 0.88291 0.89109 0.89967 Alpha virt. eigenvalues -- 0.91624 0.94041 0.94677 0.96766 0.98175 Alpha virt. eigenvalues -- 1.00855 1.01490 1.02341 1.03791 1.04117 Alpha virt. eigenvalues -- 1.05723 1.07493 1.08632 1.09922 1.10258 Alpha virt. eigenvalues -- 1.11722 1.12373 1.13694 1.14166 1.16159 Alpha virt. eigenvalues -- 1.18970 1.19558 1.21176 1.21210 1.21954 Alpha virt. eigenvalues -- 1.23908 1.23913 1.27860 1.28816 1.30099 Alpha virt. eigenvalues -- 1.31792 1.32137 1.33718 1.34697 1.36669 Alpha virt. eigenvalues -- 1.38749 1.38907 1.41288 1.45885 1.48553 Alpha virt. eigenvalues -- 1.50555 1.54416 1.54941 1.55202 1.59934 Alpha virt. eigenvalues -- 1.60968 1.64133 1.65628 1.68077 1.69358 Alpha virt. eigenvalues -- 1.71686 1.73558 1.75422 1.77614 1.80349 Alpha virt. eigenvalues -- 1.81873 1.82040 1.82418 1.84826 1.86324 Alpha virt. eigenvalues -- 1.87806 1.88986 1.91507 1.92426 1.94224 Alpha virt. eigenvalues -- 1.95325 2.00045 2.02010 2.03499 2.04701 Alpha virt. eigenvalues -- 2.07815 2.10288 2.12173 2.13742 2.17330 Alpha virt. eigenvalues -- 2.18463 2.18995 2.23673 2.25883 2.27839 Alpha virt. eigenvalues -- 2.32359 2.34335 2.36155 2.36675 2.39846 Alpha virt. eigenvalues -- 2.43118 2.50015 2.53322 2.54086 2.58555 Alpha virt. eigenvalues -- 2.59837 2.62491 2.62570 2.64258 2.68597 Alpha virt. eigenvalues -- 2.70118 2.71822 2.71948 2.78590 2.81959 Alpha virt. eigenvalues -- 2.82177 2.86546 2.88040 2.88378 2.89859 Alpha virt. eigenvalues -- 2.90143 3.00888 3.02939 3.05753 3.07526 Alpha virt. eigenvalues -- 3.07724 3.11751 3.12901 3.16067 3.17421 Alpha virt. eigenvalues -- 3.17762 3.23248 3.25724 3.27762 3.29131 Alpha virt. eigenvalues -- 3.31319 3.33380 3.33578 3.36274 3.36412 Alpha virt. eigenvalues -- 3.39398 3.40889 3.42739 3.44157 3.45500 Alpha virt. eigenvalues -- 3.47391 3.47977 3.51665 3.54346 3.56041 Alpha virt. eigenvalues -- 3.57844 3.58700 3.61027 3.61146 3.61524 Alpha virt. eigenvalues -- 3.64282 3.66887 3.67967 3.70325 3.71330 Alpha virt. eigenvalues -- 3.76068 3.78414 3.88118 3.92821 3.93651 Alpha virt. eigenvalues -- 3.94363 3.96861 3.98138 4.01252 4.04134 Alpha virt. eigenvalues -- 4.09513 4.14411 4.17852 4.19489 4.23569 Alpha virt. eigenvalues -- 4.38814 4.45782 4.66292 4.74478 4.82347 Alpha virt. eigenvalues -- 4.97334 5.02994 5.04032 5.23001 5.24217 Alpha virt. eigenvalues -- 5.43219 5.60017 5.83576 6.00723 6.05024 Alpha virt. eigenvalues -- 6.19257 6.24860 6.26253 6.43223 6.43858 Alpha virt. eigenvalues -- 6.79009 6.82168 6.86335 6.89781 6.96910 Alpha virt. eigenvalues -- 6.99981 7.01054 7.01284 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0.00004 -0.00160 390 4PX 0.00002 0.00000 0.00000 0.00000 0.00005 391 4PY 0.00002 0.00000 0.00000 0.00000 0.00000 392 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 376 377 378 379 380 376 2S 0.16530 377 3S 0.03739 0.01815 378 4PX 0.00000 0.00000 0.00137 379 4PY 0.00000 0.00000 0.00000 0.00037 380 4PZ 0.00000 0.00000 0.00000 0.00000 0.00032 381 18 H 1S -0.00068 -0.00186 0.00001 0.00000 0.00003 382 2S -0.00475 -0.00690 0.00002 -0.00001 0.00033 383 3S -0.00611 -0.00372 -0.00016 -0.00001 0.00015 384 4PX 0.00045 0.00008 0.00004 0.00000 0.00002 385 4PY 0.00002 0.00001 0.00000 0.00000 0.00000 386 4PZ -0.00014 -0.00014 0.00001 0.00000 0.00000 387 19 H 1S -0.00068 -0.00186 0.00001 0.00000 0.00003 388 2S -0.00475 -0.00690 0.00002 -0.00001 0.00033 389 3S -0.00611 -0.00372 -0.00016 -0.00001 0.00015 390 4PX 0.00045 0.00008 0.00004 0.00000 0.00002 391 4PY 0.00002 0.00001 0.00000 0.00000 0.00000 392 4PZ -0.00014 -0.00014 0.00001 0.00000 0.00000 381 382 383 384 385 381 18 H 1S 0.08349 382 2S 0.08193 0.16259 383 3S 0.01355 0.04196 0.03191 384 4PX 0.00000 0.00000 0.00000 0.00055 385 4PY 0.00000 0.00000 0.00000 0.00000 0.00031 386 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 387 19 H 1S -0.00001 -0.00073 -0.00293 0.00000 0.00000 388 2S -0.00073 -0.00551 -0.01151 0.00000 0.00000 389 3S -0.00293 -0.01151 -0.01126 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 -0.00018 0.00000 0.00000 386 387 388 389 390 386 4PZ 0.00109 387 19 H 1S 0.00004 0.08349 388 2S 0.00028 0.08193 0.16259 389 3S -0.00018 0.01355 0.04196 0.03191 390 4PX 0.00000 0.00000 0.00000 0.00000 0.00055 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 0.00031 392 4PZ 0.00000 0.00109 Gross orbital populations: 1 1 1 C 1S 1.10331 2 2S 0.88526 3 2PX 0.24116 4 2PY 0.16448 5 2PZ 0.23737 6 3S 0.75774 7 3PX 0.51998 8 3PY 0.37755 9 3PZ 0.51853 10 4S 0.40975 11 4PX 0.32999 12 4PY 0.10698 13 4PZ 0.31605 14 5S 0.05271 15 5PX 0.01660 16 5PY -0.00688 17 5PZ 0.00892 18 6D 0 0.00372 19 6D+1 0.00283 20 6D-1 0.00371 21 6D+2 0.00581 22 6D-2 0.00332 23 7D 0 0.00590 24 7D+1 0.00664 25 7D-1 0.02737 26 7D+2 0.01063 27 7D-2 0.02080 28 2 O 1S 1.08388 29 2S 0.90888 30 2PX 0.32241 31 2PY 0.27231 32 2PZ 0.38477 33 3S 0.98137 34 3PX 0.67981 35 3PY 0.60877 36 3PZ 0.77770 37 4S 0.93189 38 4PX 0.50651 39 4PY 0.41700 40 4PZ 0.61292 41 5S 0.04592 42 5PX -0.01432 43 5PY 0.00660 44 5PZ 0.00002 45 6D 0 0.00035 46 6D+1 0.00023 47 6D-1 0.00020 48 6D+2 0.00070 49 6D-2 0.00080 50 7D 0 0.00406 51 7D+1 0.00544 52 7D-1 0.00639 53 7D+2 0.01149 54 7D-2 0.01114 55 3 C 1S 1.10335 56 2S 0.88495 57 2PX 0.22236 58 2PY 0.22413 59 2PZ 0.19576 60 3S 0.77173 61 3PX 0.48918 62 3PY 0.49552 63 3PZ 0.47071 64 4S 0.26002 65 4PX -0.07017 66 4PY 0.00067 67 4PZ 0.30938 68 5S 0.10770 69 5PX 0.15197 70 5PY 0.00324 71 5PZ 0.00368 72 6D 0 0.00244 73 6D+1 0.00402 74 6D-1 0.00259 75 6D+2 0.00857 76 6D-2 0.00867 77 7D 0 0.00372 78 7D+1 0.04369 79 7D-1 0.02777 80 7D+2 0.05336 81 7D-2 0.04107 82 4 C 1S 1.10324 83 2S 0.88488 84 2PX 0.23991 85 2PY 0.23753 86 2PZ 0.18188 87 3S 0.77080 88 3PX 0.52624 89 3PY 0.51289 90 3PZ 0.43637 91 4S 0.42505 92 4PX 0.18281 93 4PY 0.25367 94 4PZ 0.37340 95 5S -0.19571 96 5PX 0.26236 97 5PY 0.07345 98 5PZ 0.04788 99 6D 0 0.00173 100 6D+1 0.00217 101 6D-1 0.00071 102 6D+2 0.00538 103 6D-2 0.00484 104 7D 0 0.00388 105 7D+1 0.03153 106 7D-1 0.00629 107 7D+2 0.03191 108 7D-2 0.01639 109 5 C 1S 1.10324 110 2S 0.88506 111 2PX 0.23127 112 2PY 0.24013 113 2PZ 0.18314 114 3S 0.77567 115 3PX 0.52918 116 3PY 0.52923 117 3PZ 0.45406 118 4S 0.29870 119 4PX 0.13853 120 4PY 0.11736 121 4PZ 0.31359 122 5S -0.35597 123 5PX -0.01079 124 5PY -0.01439 125 5PZ -0.03346 126 6D 0 0.00177 127 6D+1 0.00113 128 6D-1 0.00197 129 6D+2 0.00585 130 6D-2 0.00630 131 7D 0 0.00578 132 7D+1 0.01822 133 7D-1 0.02912 134 7D+2 0.02407 135 7D-2 0.02396 136 6 C 1S 1.10327 137 2S 0.88496 138 2PX 0.23905 139 2PY 0.24318 140 2PZ 0.17245 141 3S 0.78239 142 3PX 0.52798 143 3PY 0.53158 144 3PZ 0.42024 145 4S 0.41226 146 4PX 0.14398 147 4PY 0.25186 148 4PZ 0.33909 149 5S 0.53358 150 5PX 0.01499 151 5PY 0.06780 152 5PZ 0.04640 153 6D 0 0.00176 154 6D+1 0.00150 155 6D-1 0.00144 156 6D+2 0.00560 157 6D-2 0.00502 158 7D 0 0.00277 159 7D+1 0.02038 160 7D-1 0.01760 161 7D+2 0.01383 162 7D-2 0.06704 163 7 C 1S 1.10343 164 2S 0.88493 165 2PX 0.25134 166 2PY 0.18158 167 2PZ 0.19717 168 3S 0.76150 169 3PX 0.53811 170 3PY 0.45099 171 3PZ 0.47581 172 4S 0.51735 173 4PX 0.13816 174 4PY 0.04943 175 4PZ 0.33227 176 5S -0.69175 177 5PX -0.44610 178 5PY 0.05553 179 5PZ -0.05926 180 6D 0 0.00151 181 6D+1 0.00192 182 6D-1 0.00156 183 6D+2 0.00408 184 6D-2 0.00659 185 7D 0 0.00698 186 7D+1 0.02867 187 7D-1 0.02684 188 7D+2 0.06237 189 7D-2 0.04601 190 8 C 1S 1.10337 191 2S 0.88502 192 2PX 0.20839 193 2PY 0.24499 194 2PZ 0.18627 195 3S 0.77839 196 3PX 0.46262 197 3PY 0.54054 198 3PZ 0.45129 199 4S 0.29154 200 4PX -0.08292 201 4PY 0.09129 202 4PZ 0.29364 203 5S 0.22835 204 5PX -0.00861 205 5PY 0.21355 206 5PZ 0.06854 207 6D 0 0.00252 208 6D+1 0.00500 209 6D-1 0.00211 210 6D+2 0.00879 211 6D-2 0.00850 212 7D 0 0.00267 213 7D+1 0.05321 214 7D-1 0.02820 215 7D+2 0.06604 216 7D-2 0.06965 217 9 O 1S 1.08387 218 2S 0.90897 219 2PX 0.27263 220 2PY 0.33350 221 2PZ 0.37458 222 3S 0.99618 223 3PX 0.60488 224 3PY 0.69212 225 3PZ 0.76020 226 4S 0.87064 227 4PX 0.39498 228 4PY 0.47567 229 4PZ 0.62007 230 5S 0.02070 231 5PX -0.01889 232 5PY -0.01925 233 5PZ 0.02522 234 6D 0 0.00046 235 6D+1 0.00019 236 6D-1 0.00018 237 6D+2 0.00067 238 6D-2 0.00112 239 7D 0 0.00327 240 7D+1 0.00593 241 7D-1 0.00270 242 7D+2 0.00659 243 7D-2 0.01061 244 10 H 1S 0.26234 245 2S 0.34104 246 3S 0.00808 247 4PX 0.01893 248 4PY 0.02513 249 4PZ 0.01824 250 11 Br 1S 0.74784 251 2S 1.21095 252 3S 1.18974 253 4S 0.79286 254 5S 1.01366 255 6S 1.00977 256 7S 1.31958 257 8S 0.66408 258 9S -0.00521 259 9PX 0.02584 260 9PY 0.00177 261 9PZ 0.02553 262 10PX 0.15851 263 10PY 0.15797 264 10PZ 0.15850 265 11PX 1.83187 266 11PY 1.83212 267 11PZ 1.83190 268 12PX 1.61290 269 12PY 1.59188 270 12PZ 1.61213 271 13PX 0.35365 272 13PY 0.37268 273 13PZ 0.35544 274 14PX 0.33849 275 14PY 0.24823 276 14PZ 0.33039 277 15PX 1.05203 278 15PY 0.67902 279 15PZ 1.05381 280 16PX 0.58226 281 16PY 0.23674 282 16PZ 0.57275 283 17D 0 1.55076 284 17D+1 1.55146 285 17D-1 1.55006 286 17D+2 1.54988 287 17D-2 1.54939 288 18D 0 0.39993 289 18D+1 0.39759 290 18D-1 0.39941 291 18D+2 0.40184 292 18D-2 0.40213 293 19D 0 0.04535 294 19D+1 0.04645 295 19D-1 0.04744 296 19D+2 0.04640 297 19D-2 0.04396 298 20D 0 0.00968 299 20D+1 0.00609 300 20D-1 0.02177 301 20D+2 0.01435 302 20D-2 0.01409 303 12 H 1S 0.27631 304 2S 0.49849 305 3S 0.04547 306 4PX 0.01309 307 4PY 0.00962 308 4PZ 0.00606 309 13 C 1S 1.10365 310 2S 0.88462 311 2PX 0.24297 312 2PY 0.23926 313 2PZ 0.14452 314 3S 0.79653 315 3PX 0.50101 316 3PY 0.49714 317 3PZ 0.34729 318 4S 0.28877 319 4PX 0.07441 320 4PY 0.13574 321 4PZ 0.24375 322 5S 0.11493 323 5PX -0.01033 324 5PY -0.00950 325 5PZ 0.03043 326 6D 0 0.00263 327 6D+1 0.00466 328 6D-1 0.00171 329 6D+2 0.01515 330 6D-2 0.00966 331 7D 0 0.00207 332 7D+1 0.03872 333 7D-1 0.00547 334 7D+2 0.09640 335 7D-2 0.01913 336 14 O 1S 1.08396 337 2S 0.90901 338 2PX 0.33882 339 2PY 0.36329 340 2PZ 0.26570 341 3S 1.01871 342 3PX 0.69874 343 3PY 0.73641 344 3PZ 0.56686 345 4S 0.90859 346 4PX 0.43869 347 4PY 0.49347 348 4PZ 0.47304 349 5S 0.04903 350 5PX -0.00158 351 5PY 0.02097 352 5PZ 0.01066 353 6D 0 0.00050 354 6D+1 0.00049 355 6D-1 0.00025 356 6D+2 0.00069 357 6D-2 0.00146 358 7D 0 0.00182 359 7D+1 0.00895 360 7D-1 0.00447 361 7D+2 0.00790 362 7D-2 0.00566 363 15 H 1S 0.27818 364 2S 0.51823 365 3S 0.10382 366 4PX 0.00316 367 4PY 0.01747 368 4PZ 0.00327 369 16 H 1S 0.27893 370 2S 0.51992 371 3S 0.07552 372 4PX 0.00451 373 4PY 0.01754 374 4PZ 0.00673 375 17 H 1S 0.28197 376 2S 0.48813 377 3S 0.05984 378 4PX 0.01414 379 4PY 0.00398 380 4PZ 0.00516 381 18 H 1S 0.28088 382 2S 0.48895 383 3S 0.06189 384 4PX 0.00733 385 4PY 0.00393 386 4PZ 0.01208 387 19 H 1S 0.28088 388 2S 0.48895 389 3S 0.06189 390 4PX 0.00733 391 4PY 0.00393 392 4PZ 0.01208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828911 0.226590 -0.006909 -0.189186 -0.046001 0.027818 2 O 0.226590 8.592963 0.334461 0.098235 0.012329 0.073955 3 C -0.006909 0.334461 13.450395 -0.136835 -1.000421 -3.033614 4 C -0.189186 0.098235 -0.136835 11.732929 -1.475415 -2.662169 5 C -0.046001 0.012329 -1.000421 -1.475415 9.130339 0.549622 6 C 0.027818 0.073955 -3.033614 -2.662169 0.549622 13.773147 7 C 0.033400 0.010601 1.922166 0.589295 -0.651866 -3.959860 8 C 0.032413 -0.652400 -5.175558 -2.575623 0.118505 1.605189 9 O 0.002374 -0.010995 0.394493 0.059521 -0.053247 -0.106552 10 H 0.000283 0.034221 -0.192282 -0.021423 0.001834 0.008810 11 Br -0.001943 -0.000448 -0.053984 0.043890 0.080940 0.117470 12 H 0.000086 0.000027 0.016885 0.072827 -0.021003 0.410030 13 C -0.014095 -0.013323 -0.800258 0.205324 -0.995720 0.469271 14 O -0.000206 -0.000015 0.047785 -0.017962 0.101428 -0.264048 15 H 0.001508 -0.000240 0.140935 0.215048 -0.239607 -0.139639 16 H 0.000450 -0.011175 -0.057019 0.488809 -0.026239 -0.017948 17 H 0.402057 -0.046104 0.013083 -0.007807 -0.000830 -0.000558 18 H 0.416342 -0.040723 -0.021622 0.001002 0.009032 0.000530 19 H 0.416342 -0.040723 -0.021622 0.001002 0.009032 0.000530 7 8 9 10 11 12 1 C 0.033400 0.032413 0.002374 0.000283 -0.001943 0.000086 2 O 0.010601 -0.652400 -0.010995 0.034221 -0.000448 0.000027 3 C 1.922166 -5.175558 0.394493 -0.192282 -0.053984 0.016885 4 C 0.589295 -2.575623 0.059521 -0.021423 0.043890 0.072827 5 C -0.651866 0.118505 -0.053247 0.001834 0.080940 -0.021003 6 C -3.959860 1.605189 -0.106552 0.008810 0.117470 0.410030 7 C 11.380451 -3.945369 -0.089969 0.061442 -0.143859 -0.081520 8 C -3.945369 16.156959 -0.095969 0.123336 0.104671 -0.051056 9 O -0.089969 -0.095969 8.111588 0.259911 -0.035470 0.000366 10 H 0.061442 0.123336 0.259911 0.395078 0.001482 0.000009 11 Br -0.143859 0.104671 -0.035470 0.001482 34.920904 -0.005816 12 H -0.081520 -0.051056 0.000366 0.000009 -0.005816 0.510200 13 C -0.315612 0.635724 -0.008436 0.000919 -0.022386 -0.010237 14 O 0.094072 -0.025686 -0.000044 0.000001 0.001706 0.008010 15 H 0.016097 -0.019000 -0.000003 0.000000 0.000533 0.000502 16 H 0.005483 -0.054445 0.000017 -0.000118 -0.000114 -0.000273 17 H 0.001754 0.008419 0.000045 0.000232 -0.000004 0.000000 18 H 0.000166 0.006422 0.000088 0.000008 0.000064 0.000001 19 H 0.000166 0.006422 0.000088 0.000008 0.000064 0.000001 13 14 15 16 17 18 1 C -0.014095 -0.000206 0.001508 0.000450 0.402057 0.416342 2 O -0.013323 -0.000015 -0.000240 -0.011175 -0.046104 -0.040723 3 C -0.800258 0.047785 0.140935 -0.057019 0.013083 -0.021622 4 C 0.205324 -0.017962 0.215048 0.488809 -0.007807 0.001002 5 C -0.995720 0.101428 -0.239607 -0.026239 -0.000830 0.009032 6 C 0.469271 -0.264048 -0.139639 -0.017948 -0.000558 0.000530 7 C -0.315612 0.094072 0.016097 0.005483 0.001754 0.000166 8 C 0.635724 -0.025686 -0.019000 -0.054445 0.008419 0.006422 9 O -0.008436 -0.000044 -0.000003 0.000017 0.000045 0.000088 10 H 0.000919 0.000001 0.000000 -0.000118 0.000232 0.000008 11 Br -0.022386 0.001706 0.000533 -0.000114 -0.000004 0.000064 12 H -0.010237 0.008010 0.000502 -0.000273 0.000000 0.000001 13 C 5.957743 0.382985 0.347464 -0.001213 -0.000068 0.001353 14 O 0.382985 8.147971 -0.069437 -0.000009 0.000000 -0.000004 15 H 0.347464 -0.069437 0.659153 0.010780 0.000002 0.000022 16 H -0.001213 -0.000009 0.010780 0.566340 0.000032 -0.000106 17 H -0.000068 0.000000 0.000002 0.000032 0.534042 -0.025532 18 H 0.001353 -0.000004 0.000022 -0.000106 -0.025532 0.554822 19 H 0.001353 -0.000004 0.000022 -0.000106 -0.025532 -0.046794 19 1 C 0.416342 2 O -0.040723 3 C -0.021622 4 C 0.001002 5 C 0.009032 6 C 0.000530 7 C 0.000166 8 C 0.006422 9 O 0.000088 10 H 0.000008 11 Br 0.000064 12 H 0.000001 13 C 0.001353 14 O -0.000004 15 H 0.000022 16 H -0.000106 17 H -0.025532 18 H -0.046794 19 H 0.554822 Mulliken charges: 1 1 C -0.130235 2 O -0.567236 3 C 0.179919 4 C -0.421463 5 C 0.497286 6 C -0.851983 7 C 1.072961 8 C -0.202955 9 O -0.427807 10 H 0.326249 11 Br -0.007701 12 H 0.150962 13 C 0.179210 14 O -0.406545 15 H 0.075860 16 H 0.096853 17 H 0.146768 18 H 0.144929 19 H 0.144929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306391 2 O -0.567236 3 C 0.179919 4 C -0.324610 5 C 0.497286 6 C -0.701022 7 C 1.072961 8 C -0.202955 9 O -0.101558 11 Br -0.007701 13 C 0.255070 14 O -0.406545 Electronic spatial extent (au): = 3218.4930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6861 Y= -4.9779 Z= 0.0000 Tot= 6.1941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.6170 YY= -66.3323 ZZ= -83.5593 XY= -6.4415 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1141 YY= 15.1706 ZZ= -2.0565 XY= -6.4415 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.9740 YYY= 13.9446 ZZZ= 0.0000 XYY= 17.4587 XXY= 12.4583 XXZ= 0.0000 XZZ= 6.3896 YZZ= 23.0684 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1947.4336 YYYY= -1796.1450 ZZZZ= -98.1638 XXXY= -101.0238 XXXZ= 0.0000 YYYX= -64.5949 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -559.3261 XXZZ= -289.5708 YYZZ= -368.0275 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.4715 N-N= 9.483546260553D+02 E-N=-9.300001378967D+03 KE= 3.104188929969D+03 Symmetry A' KE= 2.706149508861D+03 Symmetry A" KE= 3.980394211079D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.824211 595.073745 2 O -62.478323 116.676837 3 O -56.298327 116.511391 4 O -56.294267 116.520604 5 O -56.294064 116.519652 6 O -19.194418 29.126642 7 O -19.182976 29.126927 8 O -19.124348 29.127741 9 O -10.271145 15.954757 10 O -10.265583 15.955142 11 O -10.265451 15.954622 12 O -10.254980 15.957656 13 O -10.245421 15.955502 14 O -10.207493 15.950144 15 O -10.201003 15.950502 16 O -10.199802 15.952235 17 O -8.696656 28.028663 18 O -6.528138 25.954339 19 O -6.515167 25.987655 20 O -6.514529 25.989383 21 O -2.638457 21.466530 22 O -2.634717 21.493628 23 O -2.634305 21.487520 24 O -2.623927 21.519043 25 O -2.623901 21.522025 26 O -1.117097 2.474081 27 O -1.087601 2.674748 28 O -1.054512 2.709656 29 O -0.895888 1.693052 30 O -0.827167 2.501713 31 O -0.794339 1.789270 32 O -0.752435 2.696092 33 O -0.736596 1.664525 34 O -0.678609 1.771236 35 O -0.631640 1.792720 36 O -0.596183 1.817712 37 O -0.589135 1.651540 38 O -0.535726 1.723618 39 O -0.530729 1.761595 40 O -0.507504 1.308171 41 O -0.500116 1.484965 42 O -0.470592 1.626269 43 O -0.456642 1.770789 44 O -0.452111 1.339116 45 O -0.449011 2.111806 46 O -0.423743 2.085168 47 O -0.416299 1.912429 48 O -0.413643 1.583415 49 O -0.382837 2.076437 50 O -0.378607 1.809686 51 O -0.376840 2.077681 52 O -0.361097 1.718450 53 O -0.319114 2.058856 54 O -0.296747 2.735844 55 O -0.269247 2.232837 56 O -0.259534 1.868154 57 O -0.245163 1.809950 58 V -0.075833 1.706347 59 V -0.033897 1.480278 60 V -0.023736 1.739415 61 V -0.015231 0.509293 62 V -0.006393 0.814836 63 V 0.012312 0.333381 64 V 0.016447 1.007894 65 V 0.021957 0.413709 66 V 0.032588 0.758016 67 V 0.034378 0.431820 68 V 0.039359 0.342716 69 V 0.049626 0.430580 70 V 0.051874 0.325633 71 V 0.061858 0.535392 72 V 0.065191 0.626574 73 V 0.067980 0.397899 74 V 0.076310 0.445680 75 V 0.089705 0.560678 76 V 0.090959 0.411445 77 V 0.098040 0.376961 78 V 0.102156 0.553034 79 V 0.108558 0.721694 80 V 0.113976 0.354749 81 V 0.117284 0.758298 82 V 0.125204 0.415836 83 V 0.135805 0.644575 84 V 0.137608 0.758761 85 V 0.147429 1.085004 86 V 0.149915 0.867406 87 V 0.151444 0.576232 88 V 0.152663 0.606425 89 V 0.158501 0.693789 90 V 0.164577 0.902853 91 V 0.171726 0.695642 92 V 0.177509 0.430920 93 V 0.177625 0.896532 94 V 0.190971 0.943951 95 V 0.193505 0.840876 96 V 0.197846 1.166771 97 V 0.201378 1.186176 98 V 0.207530 1.011623 99 V 0.217897 0.815977 100 V 0.224510 0.977062 101 V 0.232138 0.768001 102 V 0.236161 0.782203 103 V 0.240929 0.942779 104 V 0.246180 0.706286 105 V 0.251379 0.750523 106 V 0.259946 1.028499 107 V 0.264306 0.948338 108 V 0.269968 1.248612 109 V 0.273008 0.847146 110 V 0.276523 0.752503 111 V 0.287389 1.025913 112 V 0.296981 0.948750 113 V 0.305485 1.398413 114 V 0.311140 0.733771 115 V 0.315592 1.220663 116 V 0.321203 1.083925 117 V 0.326982 1.160088 118 V 0.339487 1.164878 119 V 0.340547 1.485178 120 V 0.341059 1.031162 121 V 0.357130 1.441325 122 V 0.360098 1.682533 123 V 0.363154 1.165231 124 V 0.378978 1.208926 125 V 0.383344 1.554648 126 V 0.403482 0.909767 127 V 0.415758 1.289358 128 V 0.426372 1.386012 129 V 0.432203 1.871805 130 V 0.445299 1.584345 131 V 0.445736 1.646922 132 V 0.461467 1.473528 133 V 0.473474 1.756812 134 V 0.481625 1.867519 135 V 0.488793 1.574585 136 V 0.503158 1.458874 137 V 0.510485 1.791953 138 V 0.518965 1.393552 139 V 0.525431 1.341536 140 V 0.530101 1.826781 141 V 0.549061 1.439187 142 V 0.550086 1.584799 143 V 0.559598 1.450040 144 V 0.565676 1.623207 145 V 0.569858 1.505457 146 V 0.573874 1.955174 147 V 0.587546 1.406610 148 V 0.588991 1.727969 149 V 0.604189 1.857757 150 V 0.618487 1.877354 151 V 0.627224 1.466313 152 V 0.633972 1.470291 153 V 0.634098 1.971778 154 V 0.637018 1.810877 155 V 0.652081 2.006688 156 V 0.680902 2.049573 157 V 0.688066 2.436689 158 V 0.696906 1.506994 159 V 0.700979 2.108870 160 V 0.718614 1.957091 161 V 0.725522 1.461718 162 V 0.730223 1.958997 163 V 0.740184 1.839479 164 V 0.744831 1.467248 165 V 0.765994 2.375201 166 V 0.767145 1.542072 167 V 0.774505 1.878461 168 V 0.790084 2.001394 169 V 0.815749 2.122219 170 V 0.819434 1.565835 171 V 0.821428 1.828745 172 V 0.827822 1.707332 173 V 0.848350 2.038958 174 V 0.869783 1.900822 175 V 0.882915 1.689180 176 V 0.891095 2.357739 177 V 0.899668 2.005938 178 V 0.916245 1.741911 179 V 0.940410 2.145871 180 V 0.946768 2.124556 181 V 0.967660 1.860424 182 V 0.981750 1.716651 183 V 1.008550 1.939215 184 V 1.014903 1.683662 185 V 1.023409 2.283816 186 V 1.037910 1.785222 187 V 1.041170 2.059486 188 V 1.057233 2.038222 189 V 1.074927 2.191356 190 V 1.086320 1.937844 191 V 1.099221 2.124097 192 V 1.102581 2.075383 193 V 1.117217 2.021505 194 V 1.123731 2.395205 195 V 1.136936 2.280621 196 V 1.141658 2.512452 197 V 1.161586 2.159591 198 V 1.189701 2.408768 199 V 1.195583 2.015262 200 V 1.211756 2.367465 201 V 1.212102 1.951628 202 V 1.219535 2.213226 203 V 1.239083 2.150893 204 V 1.239134 2.365745 205 V 1.278604 2.751902 206 V 1.288161 2.510690 207 V 1.300986 2.429802 208 V 1.317919 2.310548 209 V 1.321368 2.830551 210 V 1.337177 2.507325 211 V 1.346975 2.110214 212 V 1.366693 2.756830 213 V 1.387492 2.573471 214 V 1.389073 2.709658 215 V 1.412876 2.115876 216 V 1.458849 2.688526 217 V 1.485534 3.266863 218 V 1.505553 2.292486 219 V 1.544161 3.339346 220 V 1.549414 2.386468 221 V 1.552017 3.350384 222 V 1.599338 2.985853 223 V 1.609679 3.254080 224 V 1.641329 3.210832 225 V 1.656281 2.378027 226 V 1.680767 2.982624 227 V 1.693584 3.652699 228 V 1.716863 3.106838 229 V 1.735581 3.433654 230 V 1.754215 2.796057 231 V 1.776139 3.209191 232 V 1.803489 3.084734 233 V 1.818730 3.019383 234 V 1.820404 5.936784 235 V 1.824184 3.728930 236 V 1.848260 4.213671 237 V 1.863238 3.327975 238 V 1.878063 3.259354 239 V 1.889858 4.010317 240 V 1.915067 5.484256 241 V 1.924264 3.942292 242 V 1.942241 4.314477 243 V 1.953246 3.180306 244 V 2.000455 3.982645 245 V 2.020104 5.175202 246 V 2.034994 4.059100 247 V 2.047013 3.735306 248 V 2.078145 4.622261 249 V 2.102885 3.604744 250 V 2.121726 4.462727 251 V 2.137417 3.893302 252 V 2.173303 3.732035 253 V 2.184626 3.369865 254 V 2.189952 5.708281 255 V 2.236734 4.711481 256 V 2.258830 4.391533 257 V 2.278393 4.572354 258 V 2.323591 4.736926 259 V 2.343354 5.277955 260 V 2.361549 4.772774 261 V 2.366747 3.151483 262 V 2.398457 4.556520 263 V 2.431176 3.998084 264 V 2.500147 4.280243 265 V 2.533217 4.053363 266 V 2.540864 4.006797 267 V 2.585551 4.307756 268 V 2.598366 5.383967 269 V 2.624913 4.901858 270 V 2.625699 4.496067 271 V 2.642578 4.463515 272 V 2.685969 4.311286 273 V 2.701182 4.254883 274 V 2.718216 6.141194 275 V 2.719478 4.330169 276 V 2.785899 4.285480 277 V 2.819588 6.233340 278 V 2.821768 4.593799 279 V 2.865460 6.224176 280 V 2.880402 4.825931 281 V 2.883783 4.901301 282 V 2.898595 6.233898 283 V 2.901426 6.160004 284 V 3.008877 5.114189 285 V 3.029394 4.901777 286 V 3.057527 4.971136 287 V 3.075257 6.023644 288 V 3.077235 5.659113 289 V 3.117512 6.044300 290 V 3.129012 5.592857 291 V 3.160668 5.667806 292 V 3.174213 5.201957 293 V 3.177618 5.442291 294 V 3.232482 5.968814 295 V 3.257235 5.122094 296 V 3.277619 5.015291 297 V 3.291310 5.567210 298 V 3.313191 5.035544 299 V 3.333798 5.099047 300 V 3.335781 6.383113 301 V 3.362737 5.047399 302 V 3.364118 5.914548 303 V 3.393983 5.094659 304 V 3.408888 6.088578 305 V 3.427386 5.892999 306 V 3.441566 6.255108 307 V 3.454999 5.214900 308 V 3.473908 6.027312 309 V 3.479769 6.325278 310 V 3.516654 6.354596 311 V 3.543459 6.402678 312 V 3.560411 5.340705 313 V 3.578440 5.352578 314 V 3.586998 6.390264 315 V 3.610266 6.028335 316 V 3.611456 5.384362 317 V 3.615240 5.376398 318 V 3.642816 6.115093 319 V 3.668875 5.407280 320 V 3.679674 6.224694 321 V 3.703252 6.478720 322 V 3.713297 6.440437 323 V 3.760681 5.559831 324 V 3.784141 6.145928 325 V 3.881185 6.298121 326 V 3.928210 6.587779 327 V 3.936514 6.483730 328 V 3.943631 6.268192 329 V 3.968607 6.504252 330 V 3.981379 6.470551 331 V 4.012522 6.459466 332 V 4.041338 6.277480 333 V 4.095128 6.249530 334 V 4.144109 6.213158 335 V 4.178520 6.478084 336 V 4.194889 6.279499 337 V 4.235686 6.479282 338 V 4.388139 6.851871 339 V 4.457823 7.254208 340 V 4.662922 7.361653 341 V 4.744776 7.741634 342 V 4.823467 8.354661 343 V 4.973341 11.788759 344 V 5.029943 11.830251 345 V 5.040319 11.789899 346 V 5.230013 9.301509 347 V 5.242167 11.018197 348 V 5.432190 11.829960 349 V 5.600169 11.839258 350 V 5.835760 12.188444 351 V 6.007230 12.313682 352 V 6.050240 12.266981 353 V 6.192571 20.510906 354 V 6.248600 20.527308 355 V 6.262535 20.486933 356 V 6.432227 22.313952 357 V 6.438582 20.387210 358 V 6.790093 10.193975 359 V 6.821681 10.285106 360 V 6.863347 10.290515 361 V 6.897814 10.369033 362 V 6.969101 10.431490 363 V 6.999810 24.963055 364 V 7.010541 10.446240 365 V 7.012844 13.894541 366 V 7.017928 10.469777 367 V 7.058228 10.549489 368 V 7.216989 10.649255 369 V 7.249734 10.676894 370 V 7.291111 11.151398 371 V 7.337444 11.087816 372 V 7.437666 11.000911 373 V 7.506617 11.087968 374 V 7.569367 30.989621 375 V 7.711370 30.894013 376 V 7.907689 31.088238 377 V 23.665452 60.273543 378 V 23.955206 60.343560 379 V 23.971652 60.385948 380 V 24.029310 60.394012 381 V 24.065728 60.409280 382 V 24.131459 60.467860 383 V 24.171627 60.489645 384 V 24.191118 60.492656 385 V 48.128179 178.547166 386 V 49.974460 123.688880 387 V 50.001166 123.688949 388 V 50.044122 123.673079 389 V 289.776007 757.831514 390 V 289.915481 757.944768 391 V 290.130025 758.125196 392 V 1020.972179 2598.785964 Total kinetic energy from orbitals= 3.104188929969D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/153780/Gau-28086.EIn" output file "/scratch/webmo-13362/153780/Gau-28086.EOu" message file "/scratch/webmo-13362/153780/Gau-28086.EMs" fchk file "/scratch/webmo-13362/153780/Gau-28086.EFC" mat. el file "/scratch/webmo-13362/153780/Gau-28086.EUF" Writing Wrt12E file "/scratch/webmo-13362/153780/Gau-28086.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: 3-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.25485 2 C 1 s Val( 2s) 1.09000 -0.23583 3 C 1 s Ryd( 3s) 0.00194 0.91281 4 C 1 s Ryd( 4s) 0.00003 8.83996 5 C 1 s Ryd( 5s) 0.00001 13.69223 6 C 1 px Val( 2p) 1.20041 -0.14501 7 C 1 px Ryd( 3p) 0.00243 0.84409 8 C 1 px Ryd( 4p) 0.00013 1.79001 9 C 1 px Ryd( 5p) 0.00005 1.74189 10 C 1 py Val( 2p) 0.71170 -0.09447 11 C 1 py Ryd( 3p) 0.00285 0.76259 12 C 1 py Ryd( 4p) 0.00015 2.07619 13 C 1 py Ryd( 5p) 0.00008 1.93828 14 C 1 pz Val( 2p) 1.18674 -0.14255 15 C 1 pz Ryd( 3p) 0.00031 0.65241 16 C 1 pz Ryd( 4p) 0.00007 1.54024 17 C 1 pz Ryd( 5p) 0.00003 1.65204 18 C 1 dxy Ryd( 3d) 0.00106 1.93473 19 C 1 dxy Ryd( 4d) 0.00009 2.86213 20 C 1 dxz Ryd( 3d) 0.00112 1.98233 21 C 1 dxz Ryd( 4d) 0.00005 2.72399 22 C 1 dyz Ryd( 3d) 0.00126 1.80002 23 C 1 dyz Ryd( 4d) 0.00002 2.56274 24 C 1 dx2y2 Ryd( 3d) 0.00157 2.24882 25 C 1 dx2y2 Ryd( 4d) 0.00005 2.97034 26 C 1 dz2 Ryd( 3d) 0.00112 2.11527 27 C 1 dz2 Ryd( 4d) 0.00003 2.90587 28 O 2 s Cor( 1s) 1.99999 -19.19433 29 O 2 s Val( 2s) 1.59466 -0.75036 30 O 2 s Ryd( 3s) 0.00175 2.08160 31 O 2 s Ryd( 4s) 0.00012 1.56739 32 O 2 s Ryd( 5s) 0.00000 48.69167 33 O 2 px Val( 2p) 1.67010 -0.35986 34 O 2 px Ryd( 3p) 0.00353 0.65940 35 O 2 px Ryd( 4p) 0.00056 0.94495 36 O 2 px Ryd( 5p) 0.00002 5.27286 37 O 2 py Val( 2p) 1.42513 -0.33287 38 O 2 py Ryd( 3p) 0.00141 1.69230 39 O 2 py Ryd( 4p) 0.00048 0.98589 40 O 2 py Ryd( 5p) 0.00001 4.85689 41 O 2 pz Val( 2p) 1.85954 -0.35332 42 O 2 pz Ryd( 3p) 0.00495 0.48808 43 O 2 pz Ryd( 4p) 0.00022 0.86053 44 O 2 pz Ryd( 5p) 0.00000 4.93263 45 O 2 dxy Ryd( 3d) 0.00252 2.17820 46 O 2 dxy Ryd( 4d) 0.00004 7.17432 47 O 2 dxz Ryd( 3d) 0.00190 1.75861 48 O 2 dxz Ryd( 4d) 0.00002 6.87834 49 O 2 dyz Ryd( 3d) 0.00019 1.78859 50 O 2 dyz Ryd( 4d) 0.00004 6.92564 51 O 2 dx2y2 Ryd( 3d) 0.00261 2.26699 52 O 2 dx2y2 Ryd( 4d) 0.00005 7.19930 53 O 2 dz2 Ryd( 3d) 0.00196 1.92558 54 O 2 dz2 Ryd( 4d) 0.00001 6.95136 55 C 3 s Cor( 1s) 1.99998 -10.26534 56 C 3 s Val( 2s) 0.82311 -0.09552 57 C 3 s Ryd( 3s) 0.00106 1.48101 58 C 3 s Ryd( 4s) 0.00017 5.25352 59 C 3 s Ryd( 5s) 0.00002 14.23537 60 C 3 px Val( 2p) 0.89729 -0.03377 61 C 3 px Ryd( 3p) 0.00678 1.42327 62 C 3 px Ryd( 4p) 0.00030 1.23370 63 C 3 px Ryd( 5p) 0.00020 3.25685 64 C 3 py Val( 2p) 0.94558 -0.05401 65 C 3 py Ryd( 3p) 0.00360 1.36704 66 C 3 py Ryd( 4p) 0.00033 1.18244 67 C 3 py Ryd( 5p) 0.00020 3.32680 68 C 3 pz Val( 2p) 1.04006 -0.15364 69 C 3 pz Ryd( 3p) 0.00071 0.59089 70 C 3 pz Ryd( 4p) 0.00029 0.40019 71 C 3 pz Ryd( 5p) 0.00003 2.64615 72 C 3 dxy Ryd( 3d) 0.00099 2.82357 73 C 3 dxy Ryd( 4d) 0.00052 3.67925 74 C 3 dxz Ryd( 3d) 0.00117 2.01853 75 C 3 dxz Ryd( 4d) 0.00012 2.61062 76 C 3 dyz Ryd( 3d) 0.00094 2.00269 77 C 3 dyz Ryd( 4d) 0.00008 2.54862 78 C 3 dx2y2 Ryd( 3d) 0.00099 3.08495 79 C 3 dx2y2 Ryd( 4d) 0.00035 3.82425 80 C 3 dz2 Ryd( 3d) 0.00089 2.79359 81 C 3 dz2 Ryd( 4d) 0.00024 3.25658 82 C 4 s Cor( 1s) 1.99998 -10.20736 83 C 4 s Val( 2s) 0.94025 -0.10858 84 C 4 s Ryd( 3s) 0.00086 2.69769 85 C 4 s Ryd( 4s) 0.00008 8.75333 86 C 4 s Ryd( 5s) 0.00001 10.54170 87 C 4 px Val( 2p) 1.06473 -0.04688 88 C 4 px Ryd( 3p) 0.00323 1.00703 89 C 4 px Ryd( 4p) 0.00027 1.32475 90 C 4 px Ryd( 5p) 0.00012 3.35770 91 C 4 py Val( 2p) 1.18006 -0.07653 92 C 4 py Ryd( 3p) 0.00359 1.56780 93 C 4 py Ryd( 4p) 0.00057 0.70307 94 C 4 py Ryd( 5p) 0.00007 3.56927 95 C 4 pz Val( 2p) 1.04136 -0.14403 96 C 4 pz Ryd( 3p) 0.00158 0.46069 97 C 4 pz Ryd( 4p) 0.00038 0.41466 98 C 4 pz Ryd( 5p) 0.00001 2.74070 99 C 4 dxy Ryd( 3d) 0.00084 2.53635 100 C 4 dxy Ryd( 4d) 0.00022 3.84815 101 C 4 dxz Ryd( 3d) 0.00067 1.45784 102 C 4 dxz Ryd( 4d) 0.00004 3.04217 103 C 4 dyz Ryd( 3d) 0.00045 1.40793 104 C 4 dyz Ryd( 4d) 0.00006 2.97860 105 C 4 dx2y2 Ryd( 3d) 0.00072 2.57411 106 C 4 dx2y2 Ryd( 4d) 0.00041 3.83385 107 C 4 dz2 Ryd( 3d) 0.00149 2.14640 108 C 4 dz2 Ryd( 4d) 0.00006 3.44401 109 C 5 s Cor( 1s) 1.99999 -10.20084 110 C 5 s Val( 2s) 0.91270 -0.08813 111 C 5 s Ryd( 3s) 0.00107 1.36521 112 C 5 s Ryd( 4s) 0.00019 9.11792 113 C 5 s Ryd( 5s) 0.00001 11.96013 114 C 5 px Val( 2p) 1.08153 -0.05176 115 C 5 px Ryd( 3p) 0.00651 1.38715 116 C 5 px Ryd( 4p) 0.00031 2.73664 117 C 5 px Ryd( 5p) 0.00007 3.72603 118 C 5 py Val( 2p) 1.08703 -0.03688 119 C 5 py Ryd( 3p) 0.00353 1.26568 120 C 5 py Ryd( 4p) 0.00025 1.50007 121 C 5 py Ryd( 5p) 0.00010 3.22489 122 C 5 pz Val( 2p) 1.06613 -0.12976 123 C 5 pz Ryd( 3p) 0.00073 0.52428 124 C 5 pz Ryd( 4p) 0.00016 0.61893 125 C 5 pz Ryd( 5p) 0.00001 2.54985 126 C 5 dxy Ryd( 3d) 0.00067 2.81280 127 C 5 dxy Ryd( 4d) 0.00061 3.79078 128 C 5 dxz Ryd( 3d) 0.00041 1.69487 129 C 5 dxz Ryd( 4d) 0.00006 2.91173 130 C 5 dyz Ryd( 3d) 0.00043 1.69807 131 C 5 dyz Ryd( 4d) 0.00010 2.93324 132 C 5 dx2y2 Ryd( 4d) 0.00046 2.89327 133 C 5 dx2y2 Ryd( 3d) 0.00056 3.79736 134 C 5 dz2 Ryd( 3d) 0.00103 2.47264 135 C 5 dz2 Ryd( 4d) 0.00014 3.38284 136 C 6 s Cor( 1s) 1.99998 -10.19976 137 C 6 s Val( 2s) 0.94129 -0.08976 138 C 6 s Ryd( 3s) 0.00189 1.32600 139 C 6 s Ryd( 4s) 0.00012 12.03424 140 C 6 s Ryd( 5s) 0.00001 8.36930 141 C 6 px Val( 2p) 1.14055 -0.06427 142 C 6 px Ryd( 3p) 0.00504 1.11695 143 C 6 px Ryd( 4p) 0.00048 1.47838 144 C 6 px Ryd( 5p) 0.00005 3.16401 145 C 6 py Val( 2p) 1.11858 -0.04660 146 C 6 py Ryd( 3p) 0.00698 1.12004 147 C 6 py Ryd( 4p) 0.00019 1.34708 148 C 6 py Ryd( 5p) 0.00011 3.22577 149 C 6 pz Val( 2p) 0.95741 -0.12579 150 C 6 pz Ryd( 3p) 0.00093 0.49494 151 C 6 pz Ryd( 4p) 0.00039 0.56268 152 C 6 pz Ryd( 5p) 0.00001 2.53789 153 C 6 dxy Ryd( 3d) 0.00073 2.30205 154 C 6 dxy Ryd( 4d) 0.00046 3.72559 155 C 6 dxz Ryd( 3d) 0.00063 1.46497 156 C 6 dxz Ryd( 4d) 0.00008 2.94087 157 C 6 dyz Ryd( 3d) 0.00038 1.48172 158 C 6 dyz Ryd( 4d) 0.00010 2.94089 159 C 6 dx2y2 Ryd( 3d) 0.00144 2.30938 160 C 6 dx2y2 Ryd( 4d) 0.00012 3.71962 161 C 6 dz2 Ryd( 3d) 0.00141 1.94375 162 C 6 dz2 Ryd( 4d) 0.00008 3.32901 163 C 7 s Cor( 1s) 1.99999 -10.24531 164 C 7 s Val( 2s) 0.95274 -0.16421 165 C 7 s Ryd( 3s) 0.00111 1.99298 166 C 7 s Ryd( 4s) 0.00028 5.30010 167 C 7 s Ryd( 5s) 0.00001 15.73835 168 C 7 px Val( 2p) 1.07174 -0.05407 169 C 7 px Ryd( 3p) 0.00581 0.85858 170 C 7 px Ryd( 4p) 0.00010 2.32902 171 C 7 px Ryd( 5p) 0.00007 3.22723 172 C 7 py Val( 2p) 0.98354 -0.12796 173 C 7 py Ryd( 3p) 0.00549 1.12771 174 C 7 py Ryd( 4p) 0.00015 1.75101 175 C 7 py Ryd( 5p) 0.00012 3.18713 176 C 7 pz Val( 2p) 1.10841 -0.16217 177 C 7 pz Ryd( 3p) 0.00113 0.54623 178 C 7 pz Ryd( 4p) 0.00020 0.76643 179 C 7 pz Ryd( 5p) 0.00001 2.47077 180 C 7 dxy Ryd( 3d) 0.00209 1.96485 181 C 7 dxy Ryd( 4d) 0.00034 3.84451 182 C 7 dxz Ryd( 3d) 0.00048 1.16744 183 C 7 dxz Ryd( 4d) 0.00013 3.32670 184 C 7 dyz Ryd( 3d) 0.00182 1.05041 185 C 7 dyz Ryd( 4d) 0.00006 3.32890 186 C 7 dx2y2 Ryd( 3d) 0.00208 1.95287 187 C 7 dx2y2 Ryd( 4d) 0.00039 3.80958 188 C 7 dz2 Ryd( 3d) 0.00307 1.87383 189 C 7 dz2 Ryd( 4d) 0.00015 3.57480 190 C 8 s Cor( 1s) 1.99999 -10.27102 191 C 8 s Val( 2s) 0.82499 -0.09479 192 C 8 s Ryd( 3s) 0.00150 1.21731 193 C 8 s Ryd( 4s) 0.00024 9.73270 194 C 8 s Ryd( 5s) 0.00002 8.47525 195 C 8 px Val( 2p) 0.82717 -0.05098 196 C 8 px Ryd( 3p) 0.00664 1.09748 197 C 8 px Ryd( 4p) 0.00030 1.00647 198 C 8 px Ryd( 5p) 0.00018 3.45037 199 C 8 py Val( 2p) 1.05825 -0.06658 200 C 8 py Ryd( 3p) 0.00564 1.32541 201 C 8 py Ryd( 4p) 0.00035 1.27419 202 C 8 py Ryd( 5p) 0.00022 3.02650 203 C 8 pz Val( 2p) 0.97585 -0.14915 204 C 8 pz Ryd( 3p) 0.00065 0.59163 205 C 8 pz Ryd( 4p) 0.00039 0.57762 206 C 8 pz Ryd( 5p) 0.00004 2.42280 207 C 8 dxy Ryd( 3d) 0.00127 2.53158 208 C 8 dxy Ryd( 4d) 0.00047 3.73373 209 C 8 dxz Ryd( 3d) 0.00219 1.76024 210 C 8 dxz Ryd( 4d) 0.00013 2.77352 211 C 8 dyz Ryd( 3d) 0.00055 1.71768 212 C 8 dyz Ryd( 4d) 0.00008 2.77569 213 C 8 dx2y2 Ryd( 3d) 0.00141 2.60220 214 C 8 dx2y2 Ryd( 4d) 0.00036 3.71158 215 C 8 dz2 Ryd( 3d) 0.00107 2.41121 216 C 8 dz2 Ryd( 4d) 0.00018 3.33817 217 O 9 s Cor( 1s) 1.99999 -19.18278 218 O 9 s Val( 2s) 1.65352 -0.76091 219 O 9 s Ryd( 3s) 0.00015 3.09834 220 O 9 s Ryd( 4s) 0.00004 2.41172 221 O 9 s Ryd( 5s) 0.00000 46.95147 222 O 9 px Val( 2p) 1.43049 -0.32612 223 O 9 px Ryd( 3p) 0.00146 0.57543 224 O 9 px Ryd( 4p) 0.00032 1.01041 225 O 9 px Ryd( 5p) 0.00001 5.57578 226 O 9 py Val( 2p) 1.70681 -0.34682 227 O 9 py Ryd( 3p) 0.00161 0.68430 228 O 9 py Ryd( 4p) 0.00020 1.11820 229 O 9 py Ryd( 5p) 0.00002 5.33386 230 O 9 pz Val( 2p) 1.84542 -0.34544 231 O 9 pz Ryd( 3p) 0.00345 0.41531 232 O 9 pz Ryd( 4p) 0.00004 0.98649 233 O 9 pz Ryd( 5p) 0.00000 4.92681 234 O 9 dxy Ryd( 3d) 0.00383 2.18738 235 O 9 dxy Ryd( 4d) 0.00005 7.05653 236 O 9 dxz Ryd( 3d) 0.00078 1.74837 237 O 9 dxz Ryd( 4d) 0.00002 6.89156 238 O 9 dyz Ryd( 3d) 0.00291 1.57800 239 O 9 dyz Ryd( 4d) 0.00001 6.77762 240 O 9 dx2y2 Ryd( 3d) 0.00429 2.07179 241 O 9 dx2y2 Ryd( 4d) 0.00002 7.11909 242 O 9 dz2 Ryd( 3d) 0.00278 1.90054 243 O 9 dz2 Ryd( 4d) 0.00001 6.91106 244 H 10 s Val( 1s) 0.49945 0.10275 245 H 10 s Ryd( 2s) 0.00110 1.74364 246 H 10 s Ryd( 3s) 0.00016 1.56669 247 H 10 px Ryd( 2p) 0.00040 2.38881 248 H 10 py Ryd( 2p) 0.00053 2.52595 249 H 10 pz Ryd( 2p) 0.00090 1.75388 250 Br 11 s Cor( 1s) 2.00000 -481.64284 251 Br 11 s Cor( 2s) 2.00000 -62.11734 252 Br 11 s Cor( 3s) 1.99999 -10.23887 253 Br 11 s Val( 4s) 1.87059 -0.69624 254 Br 11 s Ryd( 5s) 0.00169 1.14898 255 Br 11 s Ryd( 6s) 0.00002 1.26687 256 Br 11 s Ryd( 7s) 0.00001 11.19186 257 Br 11 s Ryd( 9s) 0.00000 975.35074 258 Br 11 s Ryd( 8s) 0.00000 88.24693 259 Br 11 px Cor( 2p) 2.00000 -53.75052 260 Br 11 px Cor( 3p) 2.00000 -9.05866 261 Br 11 px Val( 4p) 1.93936 -0.28973 262 Br 11 px Ryd( 5p) 0.00135 0.51192 263 Br 11 px Ryd( 6p) 0.00004 0.55982 264 Br 11 px Ryd( 7p) 0.00001 2.38723 265 Br 11 px Ryd( 8p) 0.00000 12.02405 266 Br 11 px Ryd( 9p) 0.00000 284.47237 267 Br 11 py Cor( 2p) 2.00000 -53.75424 268 Br 11 py Cor( 3p) 2.00000 -9.07163 269 Br 11 py Val( 4p) 1.14391 -0.23628 270 Br 11 py Ryd( 5p) 0.00333 0.62419 271 Br 11 py Ryd( 7p) 0.00002 0.66315 272 Br 11 py Ryd( 6p) 0.00002 2.89542 273 Br 11 py Ryd( 8p) 0.00000 10.92201 274 Br 11 py Ryd( 9p) 0.00000 284.58646 275 Br 11 pz Cor( 2p) 2.00000 -53.75057 276 Br 11 pz Cor( 3p) 2.00000 -9.05884 277 Br 11 pz Val( 4p) 1.93221 -0.29300 278 Br 11 pz Ryd( 5p) 0.00163 0.43802 279 Br 11 pz Ryd( 6p) 0.00004 0.30900 280 Br 11 pz Ryd( 7p) 0.00001 2.25079 281 Br 11 pz Ryd( 8p) 0.00000 12.35339 282 Br 11 pz Ryd( 9p) 0.00000 284.45951 283 Br 11 dxy Cor( 3d) 1.99993 -2.63420 284 Br 11 dxy Ryd( 4d) 0.00079 1.14611 285 Br 11 dxy Ryd( 5d) 0.00010 2.29833 286 Br 11 dxy Ryd( 6d) 0.00000 6.08089 287 Br 11 dxz Cor( 3d) 1.99999 -2.62426 288 Br 11 dxz Ryd( 4d) 0.00030 0.55758 289 Br 11 dxz Ryd( 5d) 0.00003 1.72354 290 Br 11 dxz Ryd( 6d) 0.00000 6.09224 291 Br 11 dyz Cor( 3d) 1.99997 -2.63430 292 Br 11 dyz Ryd( 4d) 0.00217 0.68852 293 Br 11 dyz Ryd( 5d) 0.00001 1.89683 294 Br 11 dyz Ryd( 6d) 0.00000 6.08485 295 Br 11 dx2y2 Cor( 3d) 1.99992 -2.63435 296 Br 11 dx2y2 Ryd( 4d) 0.00275 1.41759 297 Br 11 dx2y2 Ryd( 5d) 0.00006 2.24505 298 Br 11 dx2y2 Ryd( 6d) 0.00000 6.04210 299 Br 11 dz2 Cor( 3d) 1.99995 -2.62773 300 Br 11 dz2 Ryd( 4d) 0.00120 0.88796 301 Br 11 dz2 Ryd( 5d) 0.00002 1.95083 302 Br 11 dz2 Ryd( 6d) 0.00000 6.08793 303 H 12 s Val( 1s) 0.75175 0.06681 304 H 12 s Ryd( 2s) 0.00163 0.77388 305 H 12 s Ryd( 3s) 0.00026 2.28487 306 H 12 px Ryd( 2p) 0.00044 2.45660 307 H 12 py Ryd( 2p) 0.00032 2.37775 308 H 12 pz Ryd( 2p) 0.00012 1.80525 309 C 13 s Cor( 1s) 1.99998 -10.26547 310 C 13 s Val( 2s) 0.91151 -0.13548 311 C 13 s Ryd( 3s) 0.00920 0.90138 312 C 13 s Ryd( 4s) 0.00012 13.16658 313 C 13 s Ryd( 5s) 0.00001 3.73179 314 C 13 px Val( 2p) 0.87291 0.00434 315 C 13 px Ryd( 3p) 0.01071 1.14875 316 C 13 px Ryd( 4p) 0.00018 2.19638 317 C 13 px Ryd( 5p) 0.00012 3.02225 318 C 13 py Val( 2p) 1.02259 -0.05487 319 C 13 py Ryd( 3p) 0.00571 1.26217 320 C 13 py Ryd( 4p) 0.00017 2.15425 321 C 13 py Ryd( 5p) 0.00006 1.66678 322 C 13 pz Val( 2p) 0.73409 -0.13035 323 C 13 pz Ryd( 3p) 0.00071 0.72061 324 C 13 pz Ryd( 4p) 0.00028 1.35603 325 C 13 pz Ryd( 5p) 0.00001 1.39010 326 C 13 dxy Ryd( 3d) 0.00136 2.75644 327 C 13 dxy Ryd( 4d) 0.00021 3.06726 328 C 13 dxz Ryd( 3d) 0.00133 2.27667 329 C 13 dxz Ryd( 4d) 0.00012 2.24138 330 C 13 dyz Ryd( 3d) 0.00040 2.19539 331 C 13 dyz Ryd( 4d) 0.00005 2.07797 332 C 13 dx2y2 Ryd( 3d) 0.00251 2.86905 333 C 13 dx2y2 Ryd( 4d) 0.00016 3.07630 334 C 13 dz2 Ryd( 3d) 0.00053 2.49214 335 C 13 dz2 Ryd( 4d) 0.00011 2.69358 336 O 14 s Cor( 1s) 1.99999 -19.12361 337 O 14 s Val( 2s) 1.70410 -0.68132 338 O 14 s Ryd( 3s) 0.00110 2.55231 339 O 14 s Ryd( 4s) 0.00006 1.45570 340 O 14 s Ryd( 5s) 0.00000 47.71692 341 O 14 px Val( 2p) 1.68129 -0.28017 342 O 14 px Ryd( 3p) 0.00192 0.92477 343 O 14 px Ryd( 4p) 0.00019 1.12589 344 O 14 px Ryd( 5p) 0.00002 5.54329 345 O 14 py Val( 2p) 1.76616 -0.27530 346 O 14 py Ryd( 3p) 0.00294 0.63559 347 O 14 py Ryd( 4p) 0.00009 1.28722 348 O 14 py Ryd( 5p) 0.00001 5.22406 349 O 14 pz Val( 2p) 1.36630 -0.25752 350 O 14 pz Ryd( 3p) 0.00095 0.48119 351 O 14 pz Ryd( 4p) 0.00002 1.06841 352 O 14 pz Ryd( 5p) 0.00001 4.82817 353 O 14 dxy Ryd( 3d) 0.00588 2.11568 354 O 14 dxy Ryd( 4d) 0.00001 7.05743 355 O 14 dxz Ryd( 3d) 0.00290 1.74237 356 O 14 dxz Ryd( 4d) 0.00000 6.89251 357 O 14 dyz Ryd( 3d) 0.00156 1.67209 358 O 14 dyz Ryd( 4d) 0.00001 6.81925 359 O 14 dx2y2 Ryd( 3d) 0.00447 1.97239 360 O 14 dx2y2 Ryd( 4d) 0.00005 7.12217 361 O 14 dz2 Ryd( 3d) 0.00195 1.82206 362 O 14 dz2 Ryd( 4d) 0.00000 6.90679 363 H 15 s Val( 1s) 0.89175 -0.02160 364 H 15 s Ryd( 2s) 0.00269 0.49506 365 H 15 s Ryd( 3s) 0.00009 2.32033 366 H 15 px Ryd( 2p) 0.00017 2.09272 367 H 15 py Ryd( 2p) 0.00094 2.67654 368 H 15 pz Ryd( 2p) 0.00007 1.73551 369 H 16 s Val( 1s) 0.78005 0.03158 370 H 16 s Ryd( 2s) 0.00167 0.83368 371 H 16 s Ryd( 3s) 0.00022 2.20026 372 H 16 px Ryd( 2p) 0.00007 2.24694 373 H 16 py Ryd( 2p) 0.00068 2.62293 374 H 16 pz Ryd( 2p) 0.00020 1.80193 375 H 17 s Val( 1s) 0.80220 0.00495 376 H 17 s Ryd( 2s) 0.00028 0.47063 377 H 17 s Ryd( 3s) 0.00002 2.29111 378 H 17 px Ryd( 2p) 0.00051 2.48314 379 H 17 py Ryd( 2p) 0.00012 2.06715 380 H 17 pz Ryd( 2p) 0.00006 1.81294 381 H 18 s Val( 1s) 0.82059 -0.00775 382 H 18 s Ryd( 2s) 0.00131 0.42267 383 H 18 s Ryd( 3s) 0.00005 2.31617 384 H 18 px Ryd( 2p) 0.00017 2.02614 385 H 18 py Ryd( 2p) 0.00009 2.03581 386 H 18 pz Ryd( 2p) 0.00039 2.35683 387 H 19 s Val( 1s) 0.82059 -0.00775 388 H 19 s Ryd( 2s) 0.00131 0.42267 389 H 19 s Ryd( 3s) 0.00005 2.31617 390 H 19 px Ryd( 2p) 0.00017 2.02614 391 H 19 py Ryd( 2p) 0.00009 2.03581 392 H 19 pz Ryd( 2p) 0.00039 2.35683 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 5 Population inversion found on atom C 6 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 Br 11 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 -0.20328 1.99998 4.18885 0.01444 6.20328 O 2 -0.57183 1.99999 6.54944 0.02239 8.57183 C 3 0.27399 1.99998 3.70604 0.01999 5.72601 C 4 -0.24211 1.99998 4.22640 0.01573 6.24211 C 5 -0.16481 1.99999 4.14740 0.01742 6.16481 C 6 -0.17946 1.99998 4.15783 0.02164 6.17946 C 7 -0.14151 1.99999 4.11642 0.02510 6.14151 C 8 0.28985 1.99999 3.68627 0.02389 5.71015 O 9 -0.65824 1.99999 6.63624 0.02200 8.65824 H 10 0.49746 0.00000 0.49945 0.00309 0.50254 Br 11 0.09857 27.99974 6.88606 0.01562 34.90143 H 12 0.24548 0.00000 0.75175 0.00277 0.75452 C 13 0.42485 1.99998 3.54110 0.03407 5.57515 O 14 -0.54200 1.99999 6.51786 0.02415 8.54200 H 15 0.10429 0.00000 0.89175 0.00396 0.89571 H 16 0.21711 0.00000 0.78005 0.00284 0.78289 H 17 0.19681 0.00000 0.80220 0.00099 0.80319 H 18 0.17740 0.00000 0.82059 0.00201 0.82260 H 19 0.17740 0.00000 0.82059 0.00201 0.82260 ==================================================================== * Total * 0.00000 49.99960 63.72628 0.27412 114.00000 Natural Population --------------------------------------------------------- Core 49.99960 ( 99.9992% of 50) Valence 63.72628 ( 99.5723% of 64) Natural Minimal Basis 113.72588 ( 99.7595% of 114) Natural Rydberg Basis 0.27412 ( 0.2405% 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( 2.88)3p( 0.01) C 4 [core]2s( 0.94)2p( 3.29)3p( 0.01) C 5 [core]2s( 0.91)2p( 3.23)3p( 0.01) C 6 [core]2s( 0.94)2p( 3.22)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.16)3p( 0.01)3d( 0.01) C 8 [core]2s( 0.82)2p( 2.86)3p( 0.01)3d( 0.01) O 9 [core]2s( 1.65)2p( 4.98)3p( 0.01)3d( 0.01) H 10 1s( 0.50) Br 11 [core]4s( 1.87)4p( 5.02)4d( 0.01)5p( 0.01) H 12 1s( 0.75) C 13 [core]2s( 0.91)2p( 2.63)3s( 0.01)3p( 0.02)3d( 0.01) O 14 [core]2s( 1.70)2p( 4.81)3p( 0.01)3d( 0.02) H 15 1s( 0.89) 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 1.90 108.52627 5.47373 25 20 0 12 6 7 2 2 1.89 108.52627 5.47373 25 20 0 12 6 7 3 2 1.88 108.52627 5.47373 25 20 0 12 6 7 4 2 1.87 110.53396 3.46604 25 22 0 10 3 4 5 2 1.86 110.42355 3.57645 25 21 0 11 3 4 6 2 1.85 110.42355 3.57645 25 21 0 11 3 4 7 2 1.84 110.28000 3.72000 25 20 0 12 3 4 8 2 1.70 110.94312 3.05688 25 21 0 11 2 4 9 2 1.69 111.52842 2.47158 25 22 0 10 1 4 10 2 1.65 111.52842 2.47158 25 22 0 10 1 4 11 2 1.63 112.05837 1.94163 25 23 0 9 0 4 12 2 1.57 112.05837 1.94163 25 23 0 9 0 4 13 2 1.53 112.05837 1.94163 25 23 0 9 0 4 14 2 1.50 111.57211 2.42789 25 22 0 10 0 5 15 2 1.40 111.57211 2.42789 25 22 0 10 0 5 16 2 1.63 112.05837 1.94163 25 23 0 9 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 49.99960 ( 99.999% of 50) Valence Lewis 62.05877 ( 96.967% of 64) ================== ============================= Total Lewis 112.05837 ( 98.297% of 114) ----------------------------------------------------- Valence non-Lewis 1.78717 ( 1.568% of 114) Rydberg non-Lewis 0.15445 ( 0.135% of 114) ================== ============================= Total non-Lewis 1.94163 ( 1.703% 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 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 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 2)Br 11 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 3)Br 11 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 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 5)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 7)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (2.00000) CR ( 9)Br 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99992) CR (13)Br 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 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. (1.96010) LP ( 1) O 2 s( 38.43%)p 1.60( 61.49%)d 0.00( 0.08%) 0.0000 0.6197 0.0159 -0.0026 0.0001 0.7235 0.0085 -0.0028 0.0020 0.3023 0.0064 -0.0041 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0018 0.0101 0.0001 27. (1.86163) 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 0.0069 -0.0082 -0.0008 0.0000 0.0000 -0.0309 0.0015 -0.0071 0.0003 0.0000 0.0000 0.0000 0.0000 28. (1.97692) LP ( 1) O 9 s( 45.11%)p 1.21( 54.77%)d 0.00( 0.12%) 0.0000 0.6716 0.0019 0.0016 0.0001 0.2829 -0.0008 -0.0010 0.0002 0.6839 0.0034 0.0012 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0224 0.0006 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0014 0.0129 0.0001 29. (1.84955) 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 0.0180 -0.0024 -0.0014 0.0000 0.0000 -0.0188 0.0003 -0.0393 0.0013 0.0000 0.0000 0.0000 0.0000 30. (1.99480) LP ( 1)Br 11 s( 87.49%)p 0.14( 12.51%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.9353 0.0070 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.1063 0.0025 -0.0004 -0.0002 0.0001 0.0000 0.0000 0.0000 0.3371 -0.0101 -0.0019 -0.0007 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.0007 0.0005 0.0000 0.0038 0.0005 0.0003 31. (1.97272) LP ( 2)Br 11 s( 0.13%)p99.99( 99.86%)d 0.09( 0.01%) 0.0000 0.0000 0.0000 0.0358 0.0032 0.0006 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.9771 0.0129 0.0012 0.0004 -0.0001 0.0000 0.0000 0.0000 0.2089 0.0017 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 -0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.0012 -0.0001 0.0000 -0.0014 -0.0009 0.0001 32. (1.93303) LP ( 3)Br 11 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 0.0163 -0.0020 -0.0003 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0003 0.0001 0.0000 -0.0122 -0.0007 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.98512) LP ( 1) O 14 s( 58.86%)p 0.70( 41.06%)d 0.00( 0.08%) 0.0000 0.7671 0.0114 -0.0001 0.0000 -0.5266 -0.0014 0.0028 -0.0024 0.3651 -0.0028 0.0017 0.0025 0.0000 0.0000 0.0000 0.0000 0.0221 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0000 0.0164 0.0004 34. (1.87648) LP ( 2) O 14 s( 0.02%)p99.99( 99.74%)d 9.82( 0.23%) 0.0000 0.0144 0.0009 0.0053 -0.0001 0.5830 0.0110 0.0013 -0.0007 0.8107 0.0125 0.0007 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0175 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0449 -0.0017 -0.0008 0.0001 35. (1.99172) BD ( 1) C 1- O 2 ( 30.71%) 0.5542* C 1 s( 20.85%)p 3.79( 78.94%)d 0.01( 0.21%) 0.0000 0.4547 -0.0425 -0.0007 -0.0004 0.0762 -0.0314 0.0033 0.0014 0.8833 -0.0487 -0.0076 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0376 0.0064 -0.0240 0.0033 ( 69.29%) 0.8324* O 2 s( 28.77%)p 2.47( 71.04%)d 0.01( 0.18%) 0.0000 0.5360 -0.0222 0.0008 0.0001 -0.1092 -0.0248 -0.0045 0.0012 -0.8352 0.0146 0.0093 0.0003 0.0000 0.0000 0.0000 0.0000 0.0256 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.0018 -0.0247 0.0016 36. (1.99176) BD ( 1) C 1- H 17 ( 59.94%) 0.7742* C 1 s( 25.82%)p 2.87( 74.09%)d 0.00( 0.10%) 0.0000 0.5081 -0.0031 0.0031 -0.0007 0.7950 0.0143 0.0050 0.0036 -0.3296 -0.0045 -0.0062 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0195 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0209 -0.0010 -0.0110 0.0027 ( 40.06%) 0.6329* H 17 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0005 0.0001 -0.0231 0.0121 0.0000 37. (1.99478) BD ( 1) C 1- H 18 ( 59.36%) 0.7705* C 1 s( 26.73%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 0.5169 0.0118 -0.0013 0.0005 -0.4244 -0.0104 0.0022 0.0024 -0.2278 0.0130 -0.0015 -0.0023 0.7066 0.0045 -0.0001 -0.0015 0.0067 0.0007 -0.0215 0.0005 -0.0132 -0.0011 0.0085 0.0013 0.0160 -0.0011 ( 40.64%) 0.6375* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0038 0.0000 0.0105 0.0084 -0.0197 38. (1.99478) BD ( 1) C 1- H 19 ( 59.36%) 0.7705* C 1 s( 26.73%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 0.5169 0.0118 -0.0013 0.0005 -0.4244 -0.0104 0.0022 0.0024 -0.2278 0.0130 -0.0015 -0.0023 -0.7066 -0.0045 0.0001 0.0015 0.0067 0.0007 0.0215 -0.0005 0.0132 0.0011 0.0085 0.0013 0.0160 -0.0011 ( 40.64%) 0.6375* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0038 0.0000 0.0105 0.0084 0.0197 39. (1.99071) BD ( 1) O 2- C 3 ( 67.71%) 0.8229* O 2 s( 32.80%)p 2.04( 67.01%)d 0.01( 0.20%) 0.0000 0.5727 -0.0048 0.0026 -0.0002 -0.6802 0.0086 -0.0026 0.0014 0.4552 -0.0108 -0.0059 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0265 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0250 0.0011 -0.0250 0.0004 ( 32.29%) 0.5682* C 3 s( 24.96%)p 3.00( 74.90%)d 0.01( 0.14%) 0.0000 0.4992 -0.0193 0.0036 -0.0011 0.6718 -0.0410 -0.0065 0.0058 -0.5437 0.0149 0.0059 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0271 0.0121 0.0000 0.0000 0.0000 0.0000 0.0067 -0.0070 -0.0203 0.0018 40. (1.97784) BD ( 1) C 3- C 4 ( 50.66%) 0.7118* C 3 s( 40.14%)p 1.49( 59.79%)d 0.00( 0.07%) 0.0000 0.6336 0.0004 -0.0020 -0.0005 -0.7130 -0.0045 0.0070 0.0009 -0.2986 0.0143 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0049 -0.0165 -0.0073 ( 49.34%) 0.7024* C 4 s( 34.84%)p 1.87( 65.02%)d 0.00( 0.13%) 0.0000 0.5901 -0.0130 0.0001 -0.0012 0.7756 -0.0208 -0.0039 0.0016 0.2183 0.0208 -0.0091 0.0017 0.0000 0.0000 0.0000 0.0000 0.0156 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0172 -0.0070 -0.0264 0.0046 41. (1.70555) BD ( 2) C 3- C 4 ( 49.93%) 0.7066* 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 0.9997 -0.0082 -0.0109 0.0017 0.0000 0.0000 -0.0209 -0.0039 0.0051 0.0049 0.0000 0.0000 0.0000 0.0000 ( 50.07%) 0.7076* 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 0.0000 0.9995 0.0169 0.0149 0.0006 0.0000 0.0000 0.0171 -0.0020 0.0165 0.0012 0.0000 0.0000 0.0000 0.0000 42. (1.96503) BD ( 1) C 3- C 8 ( 49.73%) 0.7052* C 3 s( 34.62%)p 1.89( 65.29%)d 0.00( 0.08%) 0.0000 0.5883 0.0087 -0.0001 0.0013 0.1956 -0.0219 0.0021 0.0008 0.7834 0.0217 -0.0070 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0128 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0032 -0.0164 -0.0063 ( 50.27%) 0.7090* C 8 s( 35.85%)p 1.79( 64.06%)d 0.00( 0.09%) 0.0000 0.5986 0.0139 -0.0002 0.0004 -0.1251 -0.0170 0.0036 0.0026 -0.7903 -0.0054 0.0049 0.0017 0.0000 0.0000 0.0000 0.0000 0.0047 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0044 -0.0184 -0.0048 43. (1.97063) BD ( 1) C 4- C 5 ( 49.77%) 0.7055* C 4 s( 36.35%)p 1.75( 63.54%)d 0.00( 0.11%) 0.0000 0.6028 -0.0088 -0.0004 0.0011 -0.6050 0.0213 0.0009 -0.0011 0.5184 0.0110 -0.0105 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0080 0.0000 0.0000 0.0000 0.0000 -0.0041 -0.0031 -0.0249 0.0043 ( 50.23%) 0.7087* C 5 s( 34.34%)p 1.91( 65.57%)d 0.00( 0.09%) 0.0000 0.5859 -0.0096 0.0021 0.0005 0.5934 0.0093 -0.0041 -0.0019 -0.5506 0.0185 0.0007 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0161 0.0102 0.0000 0.0000 0.0000 0.0000 0.0034 0.0003 -0.0212 0.0067 44. (1.97596) BD ( 1) C 4- H 16 ( 60.99%) 0.7810* C 4 s( 28.66%)p 2.49( 71.29%)d 0.00( 0.05%) 0.0000 0.5351 0.0176 0.0007 0.0000 -0.1744 0.0028 0.0009 0.0006 -0.8261 -0.0020 0.0056 0.0027 0.0000 0.0000 0.0000 0.0000 0.0035 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0124 0.0071 -0.0152 0.0023 ( 39.01%) 0.6245* H 16 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0035 0.0013 0.0065 0.0260 0.0000 45. (1.96417) BD ( 1) C 5- C 6 ( 50.73%) 0.7123* C 5 s( 35.01%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 0.5917 -0.0050 0.0016 0.0000 0.1497 0.0161 -0.0062 -0.0015 0.7914 -0.0099 -0.0056 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0087 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0105 -0.0182 0.0044 ( 49.27%) 0.7019* C 6 s( 35.49%)p 1.81( 64.38%)d 0.00( 0.13%) 0.0000 0.5957 -0.0067 -0.0009 0.0001 -0.1829 0.0290 -0.0047 -0.0001 -0.7807 -0.0022 0.0072 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0247 0.0045 -0.0255 -0.0050 46. (1.63955) BD ( 2) C 5- C 6 ( 54.31%) 0.7370* 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 0.9998 -0.0121 0.0123 -0.0014 0.0000 0.0000 0.0030 -0.0016 0.0066 -0.0066 0.0000 0.0000 0.0000 0.0000 ( 45.69%) 0.6759* C 6 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 0.0057 0.0150 -0.0010 0.0000 0.0000 0.0107 0.0031 -0.0184 0.0036 0.0000 0.0000 0.0000 0.0000 47. (1.98014) BD ( 1) C 5- C 13 ( 52.93%) 0.7275* C 5 s( 30.54%)p 2.27( 69.40%)d 0.00( 0.06%) 0.0000 0.5525 0.0074 -0.0046 -0.0007 -0.7903 -0.0067 0.0003 -0.0027 -0.2635 0.0031 0.0027 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0105 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0134 -0.0060 -0.0149 0.0036 ( 47.07%) 0.6861* C 13 s( 37.29%)p 1.68( 62.63%)d 0.00( 0.08%) 0.0000 0.6106 0.0018 -0.0056 -0.0003 0.7373 -0.0003 -0.0069 0.0030 0.2873 0.0076 -0.0002 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0191 0.0026 0.0000 0.0000 0.0000 0.0000 0.0175 -0.0007 -0.0126 -0.0036 48. (1.97859) BD ( 1) C 6- C 7 ( 49.40%) 0.7029* C 6 s( 35.68%)p 1.80( 64.19%)d 0.00( 0.13%) 0.0000 0.5968 -0.0246 0.0016 0.0002 0.7492 -0.0012 -0.0086 0.0011 0.2804 -0.0436 0.0040 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0095 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0039 -0.0246 -0.0035 ( 50.60%) 0.7113* C 7 s( 40.15%)p 1.49( 59.75%)d 0.00( 0.11%) 0.0000 0.6334 -0.0145 -0.0021 -0.0007 -0.7492 0.0198 0.0015 -0.0048 -0.1880 -0.0192 0.0003 0.0052 0.0000 0.0000 0.0000 0.0000 0.0152 0.0059 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0128 -0.0253 -0.0004 49. (1.97656) BD ( 1) C 6- H 12 ( 62.44%) 0.7902* C 6 s( 28.74%)p 2.48( 71.21%)d 0.00( 0.05%) 0.0000 0.5356 0.0239 -0.0008 -0.0003 -0.6338 -0.0041 0.0057 0.0010 0.5570 0.0125 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.0067 0.0000 0.0000 0.0000 0.0000 0.0030 -0.0001 -0.0142 -0.0024 ( 37.56%) 0.6129* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0029 -0.0015 0.0198 -0.0156 0.0000 50. (1.97600) BD ( 1) C 7- C 8 ( 49.05%) 0.7003* C 7 s( 37.04%)p 1.70( 62.83%)d 0.00( 0.13%) 0.0000 0.6085 -0.0079 0.0049 0.0008 0.6341 -0.0184 -0.0020 0.0016 -0.4752 -0.0087 0.0035 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0125 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0039 -0.0266 -0.0007 ( 50.95%) 0.7138* C 8 s( 37.92%)p 1.64( 62.02%)d 0.00( 0.07%) 0.0000 0.6158 -0.0030 0.0033 -0.0006 -0.5571 -0.0297 0.0078 0.0012 0.5555 -0.0165 -0.0020 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0191 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0004 -0.0149 -0.0005 51. (1.65080) BD ( 2) C 7- C 8 ( 55.43%) 0.7445* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0019 0.0110 -0.0023 0.0000 0.0000 0.0079 0.0016 -0.0130 -0.0067 0.0000 0.0000 0.0000 0.0000 ( 44.57%) 0.6676* C 8 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 0.9994 -0.0049 0.0192 0.0002 0.0000 0.0000 -0.0279 -0.0065 0.0003 -0.0070 0.0000 0.0000 0.0000 0.0000 52. (1.98186) BD ( 1) C 7-Br 11 ( 50.58%) 0.7112* C 7 s( 22.57%)p 3.41( 77.05%)d 0.02( 0.38%) 0.0000 0.4744 0.0255 -0.0038 0.0002 0.1869 0.0077 -0.0015 -0.0012 0.8573 0.0188 -0.0089 0.0047 0.0000 0.0000 0.0000 0.0000 0.0226 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0398 0.0001 -0.0399 0.0112 ( 49.42%) 0.7030*Br 11 s( 12.50%)p 6.97( 87.09%)d 0.03( 0.41%) 0.0000 0.0000 0.0000 0.3514 -0.0389 -0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.1827 -0.0130 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.9134 0.0543 0.0000 -0.0021 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 -0.0012 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0503 0.0015 -0.0014 0.0000 -0.0337 -0.0014 -0.0007 53. (1.99291) BD ( 1) C 8- O 9 ( 33.81%) 0.5815* C 8 s( 25.91%)p 2.85( 73.94%)d 0.01( 0.14%) 0.0000 0.5086 -0.0222 -0.0049 0.0000 0.8198 -0.0344 -0.0086 -0.0020 0.2558 -0.0248 -0.0025 0.0008 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0110 -0.0231 0.0003 ( 66.19%) 0.8135* O 9 s( 33.65%)p 1.96( 66.10%)d 0.01( 0.25%) 0.0000 0.5801 0.0012 -0.0031 -0.0004 -0.7740 0.0086 -0.0004 0.0015 -0.2486 0.0022 -0.0049 0.0012 0.0000 0.0000 0.0000 0.0000 0.0343 0.0027 0.0000 0.0000 0.0000 0.0000 0.0220 0.0023 -0.0284 -0.0006 54. (1.98700) BD ( 1) O 9- H 10 ( 75.37%) 0.8681* O 9 s( 21.17%)p 3.71( 78.50%)d 0.02( 0.33%) 0.0000 0.4601 -0.0051 0.0006 0.0002 0.5628 -0.0262 -0.0074 0.0005 -0.6837 0.0042 -0.0066 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0279 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0403 0.0009 -0.0298 0.0016 ( 24.63%) 0.4963* H 10 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0060 -0.0006 -0.0193 0.0239 0.0000 55. (1.99559) BD ( 1) C 13- O 14 ( 34.71%) 0.5892* C 13 s( 32.98%)p 2.03( 66.88%)d 0.00( 0.14%) 0.0000 0.5694 -0.0745 0.0046 -0.0006 -0.6577 -0.0760 0.0005 -0.0003 0.4794 -0.0241 -0.0034 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0110 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0041 -0.0176 0.0047 ( 65.29%) 0.8080* O 14 s( 41.12%)p 1.42( 58.40%)d 0.01( 0.48%) 0.0000 0.6409 -0.0211 0.0001 0.0000 0.6149 -0.0072 -0.0036 -0.0002 -0.4535 0.0123 0.0009 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0575 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0197 0.0002 -0.0328 -0.0006 56. (1.98078) BD ( 2) C 13- O 14 ( 32.87%) 0.5733* C 13 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0267 0.0187 -0.0008 0.0000 0.0000 -0.0304 0.0014 0.0234 -0.0024 0.0000 0.0000 0.0000 0.0000 ( 67.13%) 0.8193* O 14 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0165 0.0014 -0.0022 0.0000 0.0000 0.0464 0.0007 -0.0328 -0.0006 0.0000 0.0000 0.0000 0.0000 57. (1.98567) BD ( 1) C 13- H 15 ( 57.01%) 0.7551* C 13 s( 30.06%)p 2.32( 69.86%)d 0.00( 0.08%) 0.0000 0.5466 0.0424 0.0022 0.0004 -0.1306 -0.0149 0.0011 0.0044 -0.8251 -0.0232 0.0064 0.0004 0.0000 0.0000 0.0000 0.0000 0.0036 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0261 -0.0012 -0.0098 -0.0035 ( 42.99%) 0.6556* H 15 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0104 -0.0008 0.0058 0.0298 0.0000 ---------------- non-Lewis ---------------------------------------------------- 58. (0.00897) BD*( 1) C 1- O 2 ( 69.29%) 0.8324* C 1 s( 20.85%)p 3.79( 78.94%)d 0.01( 0.21%) 0.0000 0.4547 -0.0425 -0.0007 -0.0004 0.0762 -0.0314 0.0033 0.0014 0.8833 -0.0487 -0.0076 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0376 0.0064 -0.0240 0.0033 ( 30.71%) -0.5542* O 2 s( 28.77%)p 2.47( 71.04%)d 0.01( 0.18%) 0.0000 0.5360 -0.0222 0.0008 0.0001 -0.1092 -0.0248 -0.0045 0.0012 -0.8352 0.0146 0.0093 0.0003 0.0000 0.0000 0.0000 0.0000 0.0256 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.0018 -0.0247 0.0016 59. (0.00819) BD*( 1) C 1- H 17 ( 40.06%) 0.6329* C 1 s( 25.82%)p 2.87( 74.09%)d 0.00( 0.10%) 0.0000 -0.5081 0.0031 -0.0031 0.0007 -0.7950 -0.0143 -0.0050 -0.0036 0.3296 0.0045 0.0062 0.0030 0.0000 0.0000 0.0000 0.0000 0.0195 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0209 0.0010 0.0110 -0.0027 ( 59.94%) -0.7742* H 17 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0005 -0.0001 0.0231 -0.0121 0.0000 60. (0.01755) BD*( 1) C 1- H 18 ( 40.64%) 0.6375* C 1 s( 26.73%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 -0.5169 -0.0118 0.0013 -0.0005 0.4244 0.0104 -0.0022 -0.0024 0.2278 -0.0130 0.0015 0.0023 -0.7066 -0.0045 0.0001 0.0015 -0.0067 -0.0007 0.0215 -0.0005 0.0132 0.0011 -0.0085 -0.0013 -0.0160 0.0011 ( 59.36%) -0.7705* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0038 0.0000 -0.0105 -0.0084 0.0197 61. (0.01755) BD*( 1) C 1- H 19 ( 40.64%) 0.6375* C 1 s( 26.73%)p 2.74( 73.16%)d 0.00( 0.10%) 0.0000 -0.5169 -0.0118 0.0013 -0.0005 0.4244 0.0104 -0.0022 -0.0024 0.2278 -0.0130 0.0015 0.0023 0.7066 0.0045 -0.0001 -0.0015 -0.0067 -0.0007 -0.0215 0.0005 -0.0132 -0.0011 -0.0085 -0.0013 -0.0160 0.0011 ( 59.36%) -0.7705* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0038 0.0000 -0.0105 -0.0084 -0.0197 62. (0.02755) BD*( 1) O 2- C 3 ( 32.29%) 0.5682* O 2 s( 32.80%)p 2.04( 67.01%)d 0.01( 0.20%) 0.0000 -0.5727 0.0048 -0.0026 0.0002 0.6802 -0.0086 0.0026 -0.0014 -0.4552 0.0108 0.0059 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0265 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0250 -0.0011 0.0250 -0.0004 ( 67.71%) -0.8229* C 3 s( 24.96%)p 3.00( 74.90%)d 0.01( 0.14%) 0.0000 -0.4992 0.0193 -0.0036 0.0011 -0.6718 0.0410 0.0065 -0.0058 0.5437 -0.0149 -0.0059 0.0005 0.0000 0.0000 0.0000 0.0000 0.0271 -0.0121 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0070 0.0203 -0.0018 63. (0.02340) BD*( 1) C 3- C 4 ( 49.34%) 0.7024* C 3 s( 40.14%)p 1.49( 59.79%)d 0.00( 0.07%) 0.0000 0.6336 0.0004 -0.0020 -0.0005 -0.7130 -0.0045 0.0070 0.0009 -0.2986 0.0143 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0130 -0.0049 -0.0165 -0.0073 ( 50.66%) -0.7118* C 4 s( 34.84%)p 1.87( 65.02%)d 0.00( 0.13%) 0.0000 0.5901 -0.0130 0.0001 -0.0012 0.7756 -0.0208 -0.0039 0.0016 0.2183 0.0208 -0.0091 0.0017 0.0000 0.0000 0.0000 0.0000 0.0156 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0172 -0.0070 -0.0264 0.0046 64. (0.37728) BD*( 2) C 3- C 4 ( 50.07%) 0.7076* 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 0.9997 -0.0082 -0.0109 0.0017 0.0000 0.0000 -0.0209 -0.0039 0.0051 0.0049 0.0000 0.0000 0.0000 0.0000 ( 49.93%) -0.7066* 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 0.0000 0.9995 0.0169 0.0149 0.0006 0.0000 0.0000 0.0171 -0.0020 0.0165 0.0012 0.0000 0.0000 0.0000 0.0000 65. (0.03746) BD*( 1) C 3- C 8 ( 50.27%) 0.7090* C 3 s( 34.62%)p 1.89( 65.29%)d 0.00( 0.08%) 0.0000 -0.5883 -0.0087 0.0001 -0.0013 -0.1956 0.0219 -0.0021 -0.0008 -0.7834 -0.0217 0.0070 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0005 0.0000 0.0000 0.0000 0.0000 0.0189 -0.0032 0.0164 0.0063 ( 49.73%) -0.7052* C 8 s( 35.85%)p 1.79( 64.06%)d 0.00( 0.09%) 0.0000 -0.5986 -0.0139 0.0002 -0.0004 0.1251 0.0170 -0.0036 -0.0026 0.7903 0.0054 -0.0049 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0047 0.0034 0.0000 0.0000 0.0000 0.0000 0.0228 -0.0044 0.0184 0.0048 66. (0.01966) BD*( 1) C 4- C 5 ( 50.23%) 0.7087* C 4 s( 36.35%)p 1.75( 63.54%)d 0.00( 0.11%) 0.0000 0.6028 -0.0088 -0.0004 0.0011 -0.6050 0.0213 0.0009 -0.0011 0.5184 0.0110 -0.0105 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0080 0.0000 0.0000 0.0000 0.0000 -0.0041 -0.0031 -0.0249 0.0043 ( 49.77%) -0.7055* C 5 s( 34.34%)p 1.91( 65.57%)d 0.00( 0.09%) 0.0000 0.5859 -0.0096 0.0021 0.0005 0.5934 0.0093 -0.0041 -0.0019 -0.5506 0.0185 0.0007 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0161 0.0102 0.0000 0.0000 0.0000 0.0000 0.0034 0.0003 -0.0212 0.0067 67. (0.01623) BD*( 1) C 4- H 16 ( 39.01%) 0.6245* C 4 s( 28.66%)p 2.49( 71.29%)d 0.00( 0.05%) 0.0000 -0.5351 -0.0176 -0.0007 0.0000 0.1744 -0.0028 -0.0009 -0.0006 0.8261 0.0020 -0.0056 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0038 0.0000 0.0000 0.0000 0.0000 0.0124 -0.0071 0.0152 -0.0023 ( 60.99%) -0.7810* H 16 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0035 -0.0013 -0.0065 -0.0260 0.0000 68. (0.02456) BD*( 1) C 5- C 6 ( 49.27%) 0.7019* C 5 s( 35.01%)p 1.85( 64.92%)d 0.00( 0.07%) 0.0000 -0.5917 0.0050 -0.0016 0.0000 -0.1497 -0.0161 0.0062 0.0015 -0.7914 0.0099 0.0056 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0087 0.0023 0.0000 0.0000 0.0000 0.0000 0.0115 -0.0105 0.0182 -0.0044 ( 50.73%) -0.7123* C 6 s( 35.49%)p 1.81( 64.38%)d 0.00( 0.13%) 0.0000 -0.5957 0.0067 0.0009 -0.0001 0.1829 -0.0290 0.0047 0.0001 0.7807 0.0022 -0.0072 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0046 0.0000 0.0000 0.0000 0.0000 0.0247 -0.0045 0.0255 0.0050 69. (0.38491) BD*( 2) C 5- C 6 ( 45.69%) 0.6759* 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 -0.9998 0.0121 -0.0123 0.0014 0.0000 0.0000 -0.0030 0.0016 -0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 ( 54.31%) -0.7370* C 6 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 -0.0057 -0.0150 0.0010 0.0000 0.0000 -0.0107 -0.0031 0.0184 -0.0036 0.0000 0.0000 0.0000 0.0000 70. (0.05952) BD*( 1) C 5- C 13 ( 47.07%) 0.6861* C 5 s( 30.54%)p 2.27( 69.40%)d 0.00( 0.06%) 0.0000 -0.5525 -0.0074 0.0046 0.0007 0.7903 0.0067 -0.0003 0.0027 0.2635 -0.0031 -0.0027 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0050 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0060 0.0149 -0.0036 ( 52.93%) -0.7275* C 13 s( 37.29%)p 1.68( 62.63%)d 0.00( 0.08%) 0.0000 -0.6106 -0.0018 0.0056 0.0003 -0.7373 0.0003 0.0069 -0.0030 -0.2873 -0.0076 0.0002 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0191 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0007 0.0126 0.0036 71. (0.01939) BD*( 1) C 6- C 7 ( 50.60%) 0.7113* C 6 s( 35.68%)p 1.80( 64.19%)d 0.00( 0.13%) 0.0000 -0.5968 0.0246 -0.0016 -0.0002 -0.7492 0.0012 0.0086 -0.0011 -0.2804 0.0436 -0.0040 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0074 0.0000 0.0000 0.0000 0.0000 -0.0225 0.0039 0.0246 0.0035 ( 49.40%) -0.7029* C 7 s( 40.15%)p 1.49( 59.75%)d 0.00( 0.11%) 0.0000 -0.6334 0.0145 0.0021 0.0007 0.7492 -0.0198 -0.0015 0.0048 0.1880 0.0192 -0.0003 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0059 0.0000 0.0000 0.0000 0.0000 -0.0034 0.0128 0.0253 0.0004 72. (0.01571) BD*( 1) C 6- H 12 ( 37.56%) 0.6129* C 6 s( 28.74%)p 2.48( 71.21%)d 0.00( 0.05%) 0.0000 -0.5356 -0.0239 0.0008 0.0003 0.6338 0.0041 -0.0057 -0.0010 -0.5570 -0.0125 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0001 0.0142 0.0024 ( 62.44%) -0.7902* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0029 0.0015 -0.0198 0.0156 0.0000 73. (0.03457) BD*( 1) C 7- C 8 ( 50.95%) 0.7138* C 7 s( 37.04%)p 1.70( 62.83%)d 0.00( 0.13%) 0.0000 0.6085 -0.0079 0.0049 0.0008 0.6341 -0.0184 -0.0020 0.0016 -0.4752 -0.0087 0.0035 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0199 -0.0125 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0039 -0.0266 -0.0007 ( 49.05%) -0.7003* C 8 s( 37.92%)p 1.64( 62.02%)d 0.00( 0.07%) 0.0000 0.6158 -0.0030 0.0033 -0.0006 -0.5571 -0.0297 0.0078 0.0012 0.5555 -0.0165 -0.0020 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0191 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0004 -0.0149 -0.0005 74. (0.43401) BD*( 2) C 7- C 8 ( 44.57%) 0.6676* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0019 -0.0110 0.0023 0.0000 0.0000 -0.0079 -0.0016 0.0130 0.0067 0.0000 0.0000 0.0000 0.0000 ( 55.43%) -0.7445* C 8 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 -0.9994 0.0049 -0.0192 -0.0002 0.0000 0.0000 0.0279 0.0065 -0.0003 0.0070 0.0000 0.0000 0.0000 0.0000 75. (0.03198) BD*( 1) C 7-Br 11 ( 49.42%) 0.7030* C 7 s( 22.57%)p 3.41( 77.05%)d 0.02( 0.38%) 0.0000 0.4744 0.0255 -0.0038 0.0002 0.1869 0.0077 -0.0015 -0.0012 0.8573 0.0188 -0.0089 0.0047 0.0000 0.0000 0.0000 0.0000 0.0226 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0398 0.0001 -0.0399 0.0112 ( 50.58%) -0.7112*Br 11 s( 12.50%)p 6.97( 87.09%)d 0.03( 0.41%) 0.0000 0.0000 0.0000 0.3514 -0.0389 -0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.1827 -0.0130 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.9134 0.0543 0.0000 -0.0021 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 -0.0012 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0503 0.0015 -0.0014 0.0000 -0.0337 -0.0014 -0.0007 76. (0.01807) BD*( 1) C 8- O 9 ( 66.19%) 0.8135* C 8 s( 25.91%)p 2.85( 73.94%)d 0.01( 0.14%) 0.0000 0.5086 -0.0222 -0.0049 0.0000 0.8198 -0.0344 -0.0086 -0.0020 0.2558 -0.0248 -0.0025 0.0008 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0110 -0.0231 0.0003 ( 33.81%) -0.5815* O 9 s( 33.65%)p 1.96( 66.10%)d 0.01( 0.25%) 0.0000 0.5801 0.0012 -0.0031 -0.0004 -0.7740 0.0086 -0.0004 0.0015 -0.2486 0.0022 -0.0049 0.0012 0.0000 0.0000 0.0000 0.0000 0.0343 0.0027 0.0000 0.0000 0.0000 0.0000 0.0220 0.0023 -0.0284 -0.0006 77. (0.01377) BD*( 1) O 9- H 10 ( 24.63%) 0.4963* O 9 s( 21.17%)p 3.71( 78.50%)d 0.02( 0.33%) 0.0000 -0.4601 0.0051 -0.0006 -0.0002 -0.5628 0.0262 0.0074 -0.0005 0.6837 -0.0042 0.0066 0.0015 0.0000 0.0000 0.0000 0.0000 0.0279 0.0023 0.0000 0.0000 0.0000 0.0000 0.0403 -0.0009 0.0298 -0.0016 ( 75.37%) -0.8681* H 10 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0060 0.0006 0.0193 -0.0239 0.0000 78. (0.00306) BD*( 1) C 13- O 14 ( 65.29%) 0.8080* C 13 s( 32.98%)p 2.03( 66.88%)d 0.00( 0.14%) 0.0000 0.5694 -0.0745 0.0046 -0.0006 -0.6577 -0.0760 0.0005 -0.0003 0.4794 -0.0241 -0.0034 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0110 0.0000 0.0000 0.0000 0.0000 0.0074 -0.0041 -0.0176 0.0047 ( 34.71%) -0.5892* O 14 s( 41.12%)p 1.42( 58.40%)d 0.01( 0.48%) 0.0000 0.6409 -0.0211 0.0001 0.0000 0.6149 -0.0072 -0.0036 -0.0002 -0.4535 0.0123 0.0009 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0575 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0197 0.0002 -0.0328 -0.0006 79. (0.12540) BD*( 2) C 13- O 14 ( 67.13%) 0.8193* C 13 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0267 0.0187 -0.0008 0.0000 0.0000 -0.0304 0.0014 0.0234 -0.0024 0.0000 0.0000 0.0000 0.0000 ( 32.87%) -0.5733* O 14 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0165 0.0014 -0.0022 0.0000 0.0000 0.0464 0.0007 -0.0328 -0.0006 0.0000 0.0000 0.0000 0.0000 80. (0.06836) BD*( 1) C 13- H 15 ( 42.99%) 0.6556* C 13 s( 30.06%)p 2.32( 69.86%)d 0.00( 0.08%) 0.0000 -0.5466 -0.0424 -0.0022 -0.0004 0.1306 0.0149 -0.0011 -0.0044 0.8251 0.0232 -0.0064 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0036 0.0016 0.0000 0.0000 0.0000 0.0000 0.0261 0.0012 0.0098 0.0035 ( 57.01%) -0.7551* H 15 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0104 0.0008 -0.0058 -0.0298 0.0000 81. (0.00240) RY ( 1) C 1 s( 25.55%)p 2.09( 53.50%)d 0.82( 20.95%) 0.0000 0.0112 0.5044 0.0153 -0.0267 0.0338 -0.1594 -0.1425 0.0327 0.0536 0.6815 -0.0913 0.1070 0.0000 0.0000 0.0000 0.0000 0.4358 0.0905 0.0000 0.0000 0.0000 0.0000 0.0859 0.0110 0.0591 -0.0200 82. (0.00139) RY ( 2) C 1 s( 0.19%)p99.99( 95.46%)d22.48( 4.35%) 0.0000 -0.0189 -0.0266 0.0099 0.0278 0.0171 -0.9371 0.0624 0.0782 -0.0395 -0.2159 0.1232 -0.0524 0.0000 0.0000 0.0000 0.0000 0.1109 -0.0781 0.0000 0.0000 0.0000 0.0000 -0.0936 -0.0754 0.0894 0.0513 83. (0.00120) RY ( 3) C 1 s( 0.00%)p 1.00( 17.13%)d 4.84( 82.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0199 -0.3151 -0.2380 0.1225 0.0000 0.0000 0.0252 -0.1781 0.8907 0.0538 0.0000 0.0000 0.0000 0.0000 84. (0.00020) RY ( 4) C 1 s( 0.00%)p 1.00( 76.56%)d 0.31( 23.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.8712 -0.0744 -0.0317 0.0000 0.0000 0.3420 0.1349 0.3123 -0.0417 0.0000 0.0000 0.0000 0.0000 85. (0.00019) RY ( 5) C 1 s( 3.26%)p12.09( 39.44%)d17.56( 57.29%) 0.0000 0.0045 -0.0924 0.1529 0.0262 0.0083 0.2284 -0.3800 0.1503 -0.0171 -0.3580 0.1062 0.1883 0.0000 0.0000 0.0000 0.0000 0.6387 -0.2265 0.0000 0.0000 0.0000 0.0000 -0.1587 -0.1286 0.2568 0.0781 86. (0.00011) RY ( 6) C 1 s( 9.66%)p 1.92( 18.55%)d 7.43( 71.79%) 0.0000 0.0010 0.2988 0.0605 0.0601 0.0069 0.0521 0.1347 -0.0557 -0.0130 -0.0724 -0.3940 0.0291 0.0000 0.0000 0.0000 0.0000 -0.1702 0.1738 0.0000 0.0000 0.0000 0.0000 -0.6851 -0.1934 0.2577 0.2925 87. (0.00004) RY ( 7) C 1 s( 0.00%)p 1.00( 20.38%)d 3.91( 79.62%) 88. (0.00004) RY ( 8) C 1 s( 1.02%)p42.78( 43.50%)d54.56( 55.48%) 89. (0.00001) RY ( 9) C 1 s( 44.20%)p 0.49( 21.72%)d 0.77( 34.08%) 90. (0.00001) RY (10) C 1 s( 35.11%)p 1.22( 42.85%)d 0.63( 22.03%) 91. (0.00000) RY (11) C 1 s( 21.68%)p 1.70( 36.94%)d 1.91( 41.38%) 92. (0.00000) RY (12) C 1 s( 0.00%)p 1.00( 82.45%)d 0.21( 17.55%) 93. (0.00000) RY (13) C 1 s( 34.78%)p 0.84( 29.22%)d 1.04( 36.00%) 94. (0.00000) RY (14) C 1 s( 37.81%)p 0.86( 32.43%)d 0.79( 29.76%) 95. (0.00000) RY (15) C 1 s( 8.04%)p 8.36( 67.21%)d 3.08( 24.75%) 96. (0.00000) RY (16) C 1 s( 0.00%)p 1.00( 78.12%)d 0.28( 21.88%) 97. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 3.88%)d24.80( 96.12%) 98. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 21.61%)d 3.63( 78.39%) 99. (0.00000) RY (19) C 1 s( 15.15%)p 1.92( 29.04%)d 3.68( 55.80%) 100. (0.00000) RY (20) C 1 s( 7.96%)p 5.39( 42.90%)d 6.17( 49.14%) 101. (0.00000) RY (21) C 1 s( 55.12%)p 0.60( 33.32%)d 0.21( 11.56%) 102. (0.00000) RY (22) C 1 s( 0.32%)p44.47( 14.42%)d99.99( 85.25%) 103. (0.00496) RY ( 1) O 2 s( 0.00%)p 1.00( 98.24%)d 0.02( 1.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9899 0.0507 0.0024 0.0000 0.0000 0.1284 0.0284 0.0034 0.0159 0.0000 0.0000 0.0000 0.0000 104. (0.00356) RY ( 2) O 2 s( 9.88%)p 8.74( 86.38%)d 0.38( 3.74%) 0.0000 0.0052 0.2976 0.1012 -0.0024 -0.0113 0.8140 0.0461 0.0151 -0.0193 0.4434 0.0354 -0.0220 0.0000 0.0000 0.0000 0.0000 0.1313 0.0740 0.0000 0.0000 0.0000 0.0000 0.0873 0.0663 0.0506 0.0079 105. (0.00087) RY ( 3) O 2 s( 14.07%)p 4.96( 69.78%)d 1.15( 16.15%) 0.0000 0.0159 0.3658 0.0812 0.0065 -0.0132 -0.1500 0.7062 0.0180 0.0020 -0.2081 0.3639 0.0193 0.0000 0.0000 0.0000 0.0000 0.2432 0.0834 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0115 0.3066 -0.0341 106. (0.00034) RY ( 4) O 2 s( 24.80%)p 2.75( 68.14%)d 0.29( 7.07%) 0.0000 -0.0014 0.4392 -0.2346 -0.0062 -0.0043 -0.3275 -0.4000 0.0050 0.0063 0.3711 0.5257 0.0040 0.0000 0.0000 0.0000 0.0000 -0.0432 -0.0523 0.0000 0.0000 0.0000 0.0000 0.1950 -0.1641 -0.0279 -0.0188 107. (0.00023) RY ( 5) O 2 s( 32.80%)p 0.86( 28.13%)d 1.19( 39.07%) 0.0000 0.0071 0.5015 0.2761 0.0141 0.0066 -0.1222 -0.0500 0.0621 -0.0421 -0.1555 -0.4837 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.3218 -0.0803 0.0000 0.0000 0.0000 0.0000 0.5012 0.0905 0.1448 0.0183 108. (0.00015) RY ( 6) O 2 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0490 0.0586 0.0293 0.0000 0.0000 -0.4358 -0.2065 0.7226 0.4884 0.0000 0.0000 0.0000 0.0000 109. (0.00014) RY ( 7) O 2 s( 6.41%)p12.95( 83.01%)d 1.65( 10.58%) 0.0000 0.0010 0.2460 0.0596 -0.0037 0.0031 0.3200 -0.3828 -0.0022 -0.0143 -0.7263 0.2304 0.0166 0.0000 0.0000 0.0000 0.0000 0.0658 0.1639 0.0000 0.0000 0.0000 0.0000 -0.0988 -0.2062 -0.1392 0.0543 110. (0.00011) RY ( 8) O 2 s( 0.00%)p 1.00( 73.51%)d 0.36( 26.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0102 0.8573 -0.0110 0.0000 0.0000 -0.2948 0.0894 -0.3584 0.2037 0.0000 0.0000 0.0000 0.0000 111. (0.00006) RY ( 9) O 2 s( 3.40%)p 3.43( 11.65%)d24.99( 84.95%) 112. (0.00004) RY (10) O 2 s( 19.82%)p 1.18( 23.37%)d 2.87( 56.81%) 113. (0.00002) RY (11) O 2 s( 74.47%)p 0.20( 14.90%)d 0.14( 10.63%) 114. (0.00002) RY (12) O 2 s( 0.00%)p 1.00( 21.94%)d 3.56( 78.06%) 115. (0.00001) RY (13) O 2 s( 3.18%)p 6.95( 22.13%)d23.45( 74.68%) 116. (0.00000) RY (14) O 2 s( 1.86%)p17.53( 32.61%)d35.23( 65.53%) 117. (0.00000) RY (15) O 2 s( 3.46%)p19.46( 67.40%)d 8.42( 29.14%) 118. (0.00000) RY (16) O 2 s( 2.30%)p37.86( 87.20%)d 4.56( 10.49%) 119. (0.00000) RY (17) O 2 s( 8.20%)p 0.38( 3.09%)d10.82( 88.71%) 120. (0.00000) RY (18) O 2 s( 66.23%)p 0.02( 1.16%)d 0.49( 32.61%) 121. (0.00000) RY (19) O 2 s( 0.00%)p 1.00( 14.23%)d 6.03( 85.77%) 122. (0.00000) RY (20) O 2 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 123. (0.00000) RY (21) O 2 s( 0.00%)p 1.00( 84.49%)d 0.18( 15.51%) 124. (0.00000) RY (22) O 2 s( 29.12%)p 0.05( 1.51%)d 2.38( 69.37%) 125. (0.00560) RY ( 1) C 3 s( 1.29%)p72.79( 94.11%)d 3.55( 4.59%) 0.0000 0.0397 0.0934 0.0475 -0.0194 0.0279 0.9294 0.0275 0.1304 -0.0011 -0.2360 -0.0405 0.0397 0.0000 0.0000 0.0000 0.0000 -0.0210 0.1162 0.0000 0.0000 0.0000 0.0000 0.1712 -0.0435 -0.0116 0.0256 126. (0.00329) RY ( 2) C 3 s( 0.39%)p99.99( 89.96%)d24.43( 9.65%) 0.0000 0.0125 0.0615 0.0022 0.0031 -0.0022 -0.2784 0.1515 -0.0606 0.0126 -0.8790 0.1051 0.1079 0.0000 0.0000 0.0000 0.0000 -0.0387 0.0323 0.0000 0.0000 0.0000 0.0000 0.2109 -0.2018 -0.0740 -0.0572 127. (0.00149) RY ( 3) C 3 s( 0.00%)p 1.00( 2.01%)d48.83( 97.99%) 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 0.0188 -0.0528 -0.1206 -0.0489 0.0000 0.0000 0.8270 0.0200 -0.5375 -0.0812 0.0000 0.0000 0.0000 0.0000 128. (0.00126) RY ( 4) C 3 s( 50.07%)p 0.23( 11.58%)d 0.77( 38.35%) 0.0000 0.0057 0.7073 0.0193 0.0028 0.0206 -0.0844 0.2792 0.1160 -0.0148 0.1156 0.0317 -0.0478 0.0000 0.0000 0.0000 0.0000 0.3450 -0.2112 0.0000 0.0000 0.0000 0.0000 0.2771 0.0084 0.2843 0.2493 129. (0.00094) RY ( 5) C 3 s( 0.00%)p 1.00( 41.75%)d 1.40( 58.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.6178 -0.1465 0.1201 0.0000 0.0000 0.3767 -0.1365 0.6422 0.0980 0.0000 0.0000 0.0000 0.0000 130. (0.00049) RY ( 6) C 3 s( 12.61%)p 1.69( 21.30%)d 5.24( 66.09%) 0.0000 -0.0025 0.3504 -0.0440 -0.0369 -0.0049 -0.0179 -0.0511 -0.1575 -0.0088 -0.0428 0.3937 -0.1685 0.0000 0.0000 0.0000 0.0000 0.0842 0.6416 0.0000 0.0000 0.0000 0.0000 -0.2039 0.4028 -0.1734 -0.0907 131. (0.00030) RY ( 7) C 3 s( 8.41%)p 6.02( 50.63%)d 4.87( 40.96%) 0.0000 0.0041 0.1594 0.2383 -0.0431 -0.0120 0.0278 -0.1292 0.1273 0.0122 0.0683 0.6366 0.2500 0.0000 0.0000 0.0000 0.0000 -0.5377 -0.3397 0.0000 0.0000 0.0000 0.0000 -0.0204 0.0615 0.0099 0.0275 132. (0.00029) RY ( 8) C 3 s( 0.00%)p 1.00( 66.11%)d 0.51( 33.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.7524 -0.2834 -0.1213 0.0000 0.0000 0.3070 -0.1614 0.4461 0.1397 0.0000 0.0000 0.0000 0.0000 133. (0.00026) RY ( 9) C 3 s( 16.63%)p 0.81( 13.55%)d 4.20( 69.82%) 0.0000 0.0029 -0.0183 0.3998 0.0784 -0.0114 -0.0668 -0.0297 0.0701 0.0030 0.0778 0.0056 0.3449 0.0000 0.0000 0.0000 0.0000 0.0342 0.4857 0.0000 0.0000 0.0000 0.0000 -0.2249 -0.4645 0.2735 0.3463 134. (0.00016) RY (10) C 3 s( 32.69%)p 1.86( 60.96%)d 0.19( 6.36%) 0.0000 0.0052 -0.1398 0.5526 -0.0438 -0.0023 0.0449 0.4160 -0.1989 -0.0004 -0.0594 0.0182 -0.6254 0.0000 0.0000 0.0000 0.0000 -0.1486 -0.0827 0.0000 0.0000 0.0000 0.0000 -0.1368 0.0215 0.0940 0.0813 135. (0.00011) RY (11) C 3 s( 30.86%)p 0.56( 17.29%)d 1.68( 51.85%) 0.0000 -0.0182 -0.0208 0.5536 0.0370 0.0104 -0.0024 0.1496 0.0167 -0.0086 0.0812 -0.0297 0.3776 0.0000 0.0000 0.0000 0.0000 0.4142 -0.1111 0.0000 0.0000 0.0000 0.0000 0.0439 0.1489 -0.4395 -0.3426 136. (0.00009) RY (12) C 3 s( 0.00%)p 1.00( 20.80%)d 3.81( 79.20%) 137. (0.00007) RY (13) C 3 s( 12.03%)p 2.81( 33.79%)d 4.50( 54.17%) 138. (0.00004) RY (14) C 3 s( 4.23%)p 7.59( 32.09%)d15.07( 63.68%) 139. (0.00004) RY (15) C 3 s( 0.00%)p 1.00( 22.83%)d 3.38( 77.17%) 140. (0.00003) RY (16) C 3 s( 4.73%)p15.73( 74.35%)d 4.42( 20.92%) 141. (0.00002) RY (17) C 3 s( 64.40%)p 0.13( 8.25%)d 0.42( 27.35%) 142. (0.00002) RY (18) C 3 s( 27.48%)p 1.76( 48.48%)d 0.87( 24.03%) 143. (0.00000) RY (19) C 3 s( 27.51%)p 1.30( 35.71%)d 1.34( 36.78%) 144. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 47.23%)d 1.12( 52.77%) 145. (0.00000) RY (21) C 3 s( 6.94%)p 1.15( 7.96%)d12.26( 85.10%) 146. (0.00000) RY (22) C 3 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 147. (0.00425) RY ( 1) C 4 s( 0.68%)p99.99( 93.33%)d 8.88( 6.00%) 0.0000 0.0157 0.0779 0.0176 -0.0115 -0.0056 -0.5136 0.0181 -0.0149 0.0162 -0.8173 0.0283 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0523 0.0000 0.0000 0.0000 0.0000 -0.0008 0.2370 -0.0261 0.0188 148. (0.00192) RY ( 2) C 4 s( 4.27%)p21.61( 92.25%)d 0.82( 3.48%) 0.0000 0.0073 0.2030 -0.0376 0.0005 0.0281 0.8005 -0.0932 -0.1011 0.0091 -0.4482 0.2340 -0.0791 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.1484 0.0000 0.0000 0.0000 0.0000 0.0755 0.0577 -0.0523 0.0276 149. (0.00126) RY ( 3) C 4 s( 0.00%)p 1.00( 91.82%)d 0.09( 8.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0159 0.9414 0.1738 0.0386 0.0000 0.0000 0.1048 0.0065 -0.2640 -0.0335 0.0000 0.0000 0.0000 0.0000 150. (0.00077) RY ( 4) C 4 s( 0.00%)p 1.00( 1.33%)d73.95( 98.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.0342 -0.1081 -0.0139 0.0000 0.0000 0.9450 -0.1606 0.1498 0.2130 0.0000 0.0000 0.0000 0.0000 151. (0.00045) RY ( 5) C 4 s( 23.06%)p 1.00( 23.14%)d 2.33( 53.80%) 0.0000 -0.0020 0.4698 -0.0897 0.0432 -0.0005 -0.0173 0.2686 0.1661 0.0012 0.1648 -0.3158 -0.0667 0.0000 0.0000 0.0000 0.0000 -0.2912 -0.2478 0.0000 0.0000 0.0000 0.0000 0.5076 0.3648 0.0199 -0.0267 152. (0.00028) RY ( 6) C 4 s( 2.24%)p36.46( 81.58%)d 7.23( 16.18%) 0.0000 0.0000 0.0362 0.1411 0.0340 0.0081 -0.0937 0.4387 0.2839 0.0048 0.0738 0.6948 -0.2138 0.0000 0.0000 0.0000 0.0000 -0.3524 0.0658 0.0000 0.0000 0.0000 0.0000 -0.0698 -0.0715 -0.1455 0.0463 153. (0.00023) RY ( 7) C 4 s( 7.29%)p 9.33( 68.07%)d 3.38( 24.64%) 0.0000 -0.0046 -0.0871 0.2551 0.0163 -0.0095 -0.1383 -0.7667 0.1101 -0.0073 0.0808 0.2174 -0.0875 0.0000 0.0000 0.0000 0.0000 -0.2879 -0.1228 0.0000 0.0000 0.0000 0.0000 0.3720 -0.0078 -0.0986 0.0176 154. (0.00022) RY ( 8) C 4 s( 24.57%)p 1.46( 35.87%)d 1.61( 39.55%) 0.0000 0.0104 0.4619 0.1481 -0.1018 -0.0096 -0.1257 -0.0405 -0.4300 0.0137 0.1515 0.3638 0.0289 0.0000 0.0000 0.0000 0.0000 0.3692 0.3736 0.0000 0.0000 0.0000 0.0000 0.2370 0.1257 0.1924 -0.1034 155. (0.00017) RY ( 9) C 4 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.1899 0.3207 -0.0310 0.0000 0.0000 -0.1210 0.2708 0.7966 0.3705 0.0000 0.0000 0.0000 0.0000 156. (0.00012) RY (10) C 4 s( 34.76%)p 0.35( 12.33%)d 1.52( 52.91%) 0.0000 0.0224 -0.2422 0.5339 0.0581 0.0130 0.1080 0.1603 -0.1965 -0.0035 -0.0729 -0.0719 0.1913 0.0000 0.0000 0.0000 0.0000 -0.3514 -0.0258 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0857 0.5409 -0.3239 157. (0.00009) RY (11) C 4 s( 26.18%)p 0.94( 24.59%)d 1.88( 49.23%) 158. (0.00004) RY (12) C 4 s( 13.84%)p 2.04( 28.23%)d 4.19( 57.93%) 159. (0.00003) RY (13) C 4 s( 24.26%)p 1.83( 44.35%)d 1.29( 31.39%) 160. (0.00002) RY (14) C 4 s( 0.00%)p 1.00( 85.01%)d 0.18( 14.99%) 161. (0.00001) RY (15) C 4 s( 36.54%)p 0.33( 11.89%)d 1.41( 51.56%) 162. (0.00001) RY (16) C 4 s( 0.00%)p 1.00( 9.23%)d 9.84( 90.77%) 163. (0.00001) RY (17) C 4 s( 3.58%)p18.31( 65.47%)d 8.66( 30.96%) 164. (0.00000) RY (18) C 4 s( 30.47%)p 0.21( 6.55%)d 2.07( 62.98%) 165. (0.00000) RY (19) C 4 s( 60.64%)p 0.07( 4.24%)d 0.58( 35.12%) 166. (0.00000) RY (20) C 4 s( 7.75%)p 1.07( 8.26%)d10.83( 83.99%) 167. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 27.16%)d 2.68( 72.84%) 168. (0.00000) RY (22) C 4 s( 0.00%)p 1.00( 71.48%)d 0.40( 28.52%) 169. (0.00687) RY ( 1) C 5 s( 2.45%)p37.56( 91.90%)d 2.31( 5.66%) 0.0000 -0.0074 0.1349 0.0788 0.0033 -0.0128 0.9519 0.0560 -0.0056 -0.0107 -0.0955 0.0109 -0.0163 0.0000 0.0000 0.0000 0.0000 0.0070 0.2065 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0844 0.0660 -0.0451 170. (0.00342) RY ( 2) C 5 s( 0.75%)p99.99( 92.06%)d 9.55( 7.19%) 0.0000 0.0064 -0.0077 0.0854 0.0116 0.0090 -0.0860 0.0563 0.0450 -0.0135 -0.9440 0.1285 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0144 0.0433 0.0000 0.0000 0.0000 0.0000 0.0130 -0.2532 -0.0593 0.0444 171. (0.00087) RY ( 3) C 5 s( 81.31%)p 0.07( 5.97%)d 0.16( 12.72%) 0.0000 0.0080 0.9015 0.0065 0.0178 0.0151 -0.1691 0.0908 0.0823 -0.0004 0.0547 0.1087 -0.0323 0.0000 0.0000 0.0000 0.0000 0.2608 0.1671 0.0000 0.0000 0.0000 0.0000 -0.1595 -0.0541 0.0531 0.0105 172. (0.00077) RY ( 4) C 5 s( 0.00%)p 1.00( 61.22%)d 0.63( 38.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.7774 -0.0498 -0.0723 0.0000 0.0000 0.3683 0.0909 -0.3805 0.3148 0.0000 0.0000 0.0000 0.0000 173. (0.00054) RY ( 5) C 5 s( 0.00%)p 1.00( 23.07%)d 3.33( 76.93%) 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 -0.0023 0.4434 0.1731 -0.0637 0.0000 0.0000 -0.0600 0.2553 0.8333 -0.0785 0.0000 0.0000 0.0000 0.0000 174. (0.00040) RY ( 6) C 5 s( 3.96%)p11.30( 44.75%)d12.95( 51.29%) 0.0000 -0.0034 -0.1003 0.1713 -0.0138 -0.0052 -0.0064 0.3241 -0.0219 0.0092 0.1609 -0.3704 0.4228 0.0000 0.0000 0.0000 0.0000 -0.0078 0.3593 0.0000 0.0000 0.0000 0.0000 -0.1534 -0.5711 -0.1553 0.0994 175. (0.00036) RY ( 7) C 5 s( 0.00%)p 1.00( 10.95%)d 8.13( 89.05%) 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 -0.0063 -0.2776 -0.1503 0.0991 0.0000 0.0000 0.9064 0.0633 0.2204 -0.1274 0.0000 0.0000 0.0000 0.0000 176. (0.00034) RY ( 8) C 5 s( 7.92%)p 4.12( 32.66%)d 7.50( 59.41%) 0.0000 -0.0011 0.2234 0.1615 -0.0569 -0.0072 0.1093 -0.5166 0.1702 0.0003 0.0210 -0.1189 0.0651 0.0000 0.0000 0.0000 0.0000 -0.4914 -0.4091 0.0000 0.0000 0.0000 0.0000 -0.2849 -0.3195 -0.0437 0.0097 177. (0.00020) RY ( 9) C 5 s( 1.41%)p40.82( 57.36%)d29.34( 41.23%) 0.0000 -0.0009 0.0948 0.0700 0.0128 0.0065 0.0840 0.6301 0.1646 -0.0064 -0.0299 -0.3191 -0.1991 0.0000 0.0000 0.0000 0.0000 0.0107 -0.6203 0.0000 0.0000 0.0000 0.0000 0.0126 0.0607 -0.1391 0.0650 178. (0.00017) RY (10) C 5 s( 10.08%)p 0.96( 9.68%)d 7.96( 80.24%) 0.0000 0.0230 -0.0091 0.3013 0.0969 0.0101 -0.0352 -0.0961 -0.0044 -0.0007 -0.0089 -0.2861 -0.0659 0.0000 0.0000 0.0000 0.0000 0.2290 -0.1013 0.0000 0.0000 0.0000 0.0000 0.2980 -0.2271 0.6378 -0.4388 179. (0.00010) RY (11) C 5 s( 54.97%)p 0.62( 34.15%)d 0.20( 10.88%) 180. (0.00006) RY (12) C 5 s( 6.50%)p 3.93( 25.56%)d10.46( 67.94%) 181. (0.00004) RY (13) C 5 s( 12.51%)p 5.07( 63.40%)d 1.93( 24.10%) 182. (0.00002) RY (14) C 5 s( 0.00%)p 1.00( 23.99%)d 3.17( 76.01%) 183. (0.00001) RY (15) C 5 s( 21.49%)p 1.43( 30.64%)d 2.23( 47.87%) 184. (0.00001) RY (16) C 5 s( 9.35%)p 4.39( 41.07%)d 5.30( 49.58%) 185. (0.00000) RY (17) C 5 s( 9.85%)p 6.23( 61.41%)d 2.92( 28.74%) 186. (0.00001) RY (18) C 5 s( 0.00%)p 1.00( 24.40%)d 3.10( 75.60%) 187. (0.00000) RY (19) C 5 s( 25.02%)p 0.25( 6.25%)d 2.75( 68.73%) 188. (0.00000) RY (20) C 5 s( 52.56%)p 0.06( 3.23%)d 0.84( 44.21%) 189. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 64.69%)d 0.55( 35.31%) 190. (0.00000) RY (22) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 191. (0.00606) RY ( 1) C 6 s( 4.22%)p21.37( 90.30%)d 1.29( 5.47%) 0.0000 0.0229 0.2036 0.0166 -0.0001 0.0400 -0.4523 0.0711 -0.0096 -0.0135 0.8311 0.0211 0.0203 0.0000 0.0000 0.0000 0.0000 -0.0336 0.2050 0.0000 0.0000 0.0000 0.0000 0.0499 -0.0237 -0.0721 -0.0574 192. (0.00423) RY ( 2) C 6 s( 0.52%)p99.99( 98.22%)d 2.40( 1.25%) 0.0000 0.0028 0.0586 -0.0402 0.0129 -0.0198 -0.8586 -0.0450 0.0300 -0.0235 -0.4879 0.0558 -0.0048 0.0000 0.0000 0.0000 0.0000 -0.0322 0.0576 0.0000 0.0000 0.0000 0.0000 -0.0118 0.0883 0.0137 0.0079 193. (0.00097) RY ( 3) C 6 s( 0.00%)p 1.00( 84.32%)d 0.19( 15.68%) 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 0.0005 0.9037 0.1625 -0.0084 0.0000 0.0000 -0.2224 -0.1018 0.3052 0.0623 0.0000 0.0000 0.0000 0.0000 194. (0.00057) RY ( 4) C 6 s( 1.14%)p30.66( 34.80%)d56.43( 64.06%) 0.0000 0.0026 0.0118 0.0633 0.0848 0.0060 0.0112 0.5440 0.1547 -0.0167 -0.0351 0.0796 0.1419 0.0000 0.0000 0.0000 0.0000 -0.6769 -0.2259 0.0000 0.0000 0.0000 0.0000 0.3550 0.0411 0.0603 0.0056 195. (0.00055) RY ( 5) C 6 s( 0.00%)p 1.00( 4.63%)d20.59( 95.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0050 0.2088 -0.0516 0.0000 0.0000 0.7370 -0.1989 0.4553 -0.4046 0.0000 0.0000 0.0000 0.0000 196. (0.00051) RY ( 6) C 6 s( 77.01%)p 0.13( 10.26%)d 0.17( 12.73%) 0.0000 0.0107 0.8750 0.0495 0.0434 0.0185 0.1203 -0.0993 -0.0603 -0.0164 -0.1372 -0.2080 0.1093 0.0000 0.0000 0.0000 0.0000 0.0656 0.0419 0.0000 0.0000 0.0000 0.0000 0.2343 -0.0637 0.2209 0.1161 197. (0.00028) RY ( 7) C 6 s( 21.28%)p 1.54( 32.76%)d 2.16( 45.96%) 0.0000 -0.0064 0.0779 0.4546 0.0024 0.0040 -0.0574 -0.5362 0.1461 0.0053 0.0627 0.0831 0.0678 0.0000 0.0000 0.0000 0.0000 -0.3568 -0.4050 0.0000 0.0000 0.0000 0.0000 -0.2474 -0.3032 -0.1071 -0.0607 198. (0.00028) RY ( 8) C 6 s( 0.00%)p 1.00( 30.25%)d 2.31( 69.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 -0.4125 0.3306 -0.1509 0.0000 0.0000 -0.4413 -0.4105 0.5416 0.2024 0.0000 0.0000 0.0000 0.0000 199. (0.00026) RY ( 9) C 6 s( 11.39%)p 5.20( 59.27%)d 2.58( 29.34%) 0.0000 -0.0044 0.1440 0.2949 -0.0787 0.0054 0.0385 0.4231 0.1925 0.0088 -0.0980 0.3746 0.4745 0.0000 0.0000 0.0000 0.0000 0.2876 0.1566 0.0000 0.0000 0.0000 0.0000 -0.3645 -0.1999 -0.1109 -0.0326 200. (0.00015) RY (10) C 6 s( 2.52%)p11.13( 28.01%)d27.62( 69.48%) 0.0000 -0.0187 -0.1014 0.0034 0.1205 -0.0255 0.0453 -0.2950 0.3026 -0.0123 -0.0562 0.2190 0.2179 0.0000 0.0000 0.0000 0.0000 0.1773 0.1773 0.0000 0.0000 0.0000 0.0000 0.6747 -0.0942 -0.3437 -0.2229 201. (0.00005) RY (11) C 6 s( 14.31%)p 3.63( 52.00%)d 2.35( 33.69%) 202. (0.00003) RY (12) C 6 s( 39.97%)p 1.01( 40.27%)d 0.49( 19.76%) 203. (0.00002) RY (13) C 6 s( 13.58%)p 2.54( 34.46%)d 3.83( 51.96%) 204. (0.00002) RY (14) C 6 s( 0.00%)p 1.00( 19.03%)d 4.25( 80.97%) 205. (0.00001) RY (15) C 6 s( 26.45%)p 1.78( 47.07%)d 1.00( 26.48%) 206. (0.00000) RY (16) C 6 s( 0.00%)p 1.00( 59.67%)d 0.68( 40.33%) 207. (0.00000) RY (17) C 6 s( 13.27%)p 1.03( 13.70%)d 5.50( 73.03%) 208. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 82.81%)d 0.21( 17.19%) 209. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 19.35%)d 4.17( 80.65%) 210. (0.00000) RY (20) C 6 s( 34.09%)p 0.38( 12.82%)d 1.56( 53.09%) 211. (0.00000) RY (21) C 6 s( 20.77%)p 1.96( 40.68%)d 1.86( 38.55%) 212. (0.00000) RY (22) C 6 s( 19.58%)p 0.29( 5.58%)d 3.82( 74.84%) 213. (0.00639) RY ( 1) C 7 s( 0.02%)p99.99( 91.83%)d99.99( 8.15%) 0.0000 -0.0041 0.0106 -0.0057 -0.0078 0.0189 0.8188 0.0010 -0.0089 -0.0287 0.4942 -0.0323 -0.0362 0.0000 0.0000 0.0000 0.0000 0.2286 0.0588 0.0000 0.0000 0.0000 0.0000 0.0553 0.1145 -0.0951 0.0231 214. (0.00511) RY ( 2) C 7 s( 0.07%)p99.99( 89.56%)d99.99( 10.37%) 0.0000 -0.0042 -0.0077 0.0223 0.0123 0.0287 0.4605 -0.0047 -0.0280 0.0163 -0.8252 -0.0207 0.0155 0.0000 0.0000 0.0000 0.0000 0.2271 -0.0667 0.0000 0.0000 0.0000 0.0000 0.1395 -0.1144 0.1207 -0.0228 215. (0.00268) RY ( 3) C 7 s( 0.00%)p 1.00( 33.56%)d 1.98( 66.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.5785 -0.0080 -0.0282 0.0000 0.0000 0.1360 -0.0300 0.8029 -0.0188 0.0000 0.0000 0.0000 0.0000 216. (0.00075) RY ( 4) C 7 s( 10.95%)p 0.98( 10.71%)d 7.16( 78.35%) 0.0000 0.0087 -0.0463 0.3268 -0.0211 -0.0136 0.3018 0.0704 0.0666 0.0150 -0.0490 0.0064 0.0611 0.0000 0.0000 0.0000 0.0000 -0.7661 -0.2291 0.0000 0.0000 0.0000 0.0000 -0.3079 0.0770 0.1961 -0.0704 217. (0.00073) RY ( 5) C 7 s( 0.00%)p 1.00( 14.91%)d 5.71( 85.09%) 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 -0.0111 -0.3806 0.0591 0.0246 0.0000 0.0000 0.7319 0.4121 -0.3807 0.0234 0.0000 0.0000 0.0000 0.0000 218. (0.00055) RY ( 6) C 7 s( 47.95%)p 0.06( 2.90%)d 1.03( 49.16%) 0.0000 0.0247 0.5335 0.4408 -0.0051 -0.0038 -0.0706 0.0939 0.0589 0.0125 0.0440 -0.0575 -0.0792 0.0000 0.0000 0.0000 0.0000 -0.0752 0.0432 0.0000 0.0000 0.0000 0.0000 0.6445 0.2030 0.1359 -0.0947 219. (0.00031) RY ( 7) C 7 s( 0.00%)p 1.00( 53.98%)d 0.85( 46.02%) 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 0.0015 0.6653 -0.3037 -0.0700 0.0000 0.0000 0.5034 0.1387 0.3893 -0.1897 0.0000 0.0000 0.0000 0.0000 220. (0.00021) RY ( 8) C 7 s( 25.22%)p 1.72( 43.43%)d 1.24( 31.35%) 0.0000 0.0071 0.4129 -0.2764 -0.0725 -0.0011 0.0722 -0.5585 -0.1341 -0.0149 -0.0722 -0.2496 -0.1771 0.0000 0.0000 0.0000 0.0000 -0.2235 0.4662 0.0000 0.0000 0.0000 0.0000 -0.1755 -0.0008 0.1238 -0.0100 221. (0.00016) RY ( 9) C 7 s( 0.64%)p23.60( 15.11%)d99.99( 84.25%) 0.0000 0.0255 -0.0086 0.0673 -0.0338 0.0048 -0.0308 -0.1295 -0.0095 0.0041 0.2383 -0.2200 0.1675 0.0000 0.0000 0.0000 0.0000 0.2037 -0.2094 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.5263 0.6308 -0.2866 222. (0.00009) RY (10) C 7 s( 33.14%)p 0.69( 22.95%)d 1.32( 43.91%) 223. (0.00008) RY (11) C 7 s( 38.12%)p 0.35( 13.44%)d 1.27( 48.44%) 224. (0.00004) RY (12) C 7 s( 15.53%)p 4.24( 65.82%)d 1.20( 18.65%) 225. (0.00003) RY (13) C 7 s( 0.00%)p 1.00( 77.09%)d 0.30( 22.91%) 226. (0.00002) RY (14) C 7 s( 7.03%)p 8.97( 63.07%)d 4.26( 29.90%) 227. (0.00001) RY (15) C 7 s( 17.03%)p 3.25( 55.44%)d 1.62( 27.53%) 228. (0.00001) RY (16) C 7 s( 22.78%)p 2.80( 63.69%)d 0.59( 13.53%) 229. (0.00001) RY (17) C 7 s( 0.00%)p 1.00( 4.54%)d21.03( 95.46%) 230. (0.00001) RY (18) C 7 s( 32.77%)p 1.17( 38.21%)d 0.89( 29.03%) 231. (0.00001) RY (19) C 7 s( 28.76%)p 0.79( 22.73%)d 1.69( 48.51%) 232. (0.00000) RY (20) C 7 s( 20.23%)p 0.07( 1.51%)d 3.87( 78.27%) 233. (0.00000) RY (21) C 7 s( 0.00%)p 1.00( 45.33%)d 1.21( 54.67%) 234. (0.00000) RY (22) C 7 s( 0.00%)p 1.00( 70.62%)d 0.42( 29.38%) 235. (0.00696) RY ( 1) C 8 s( 3.95%)p23.67( 93.61%)d 0.62( 2.44%) 0.0000 0.0485 0.1926 -0.0042 -0.0091 0.0130 0.6548 -0.0036 0.0778 0.0188 0.7071 0.0180 -0.0187 0.0000 0.0000 0.0000 0.0000 0.0989 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0662 -0.0897 -0.0434 -0.0172 236. (0.00332) RY ( 2) C 8 s( 1.64%)p56.13( 92.23%)d 3.73( 6.13%) 0.0000 -0.0114 0.1275 0.0028 -0.0054 0.0087 -0.7035 0.0180 0.0348 -0.0009 0.6435 -0.1074 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.1011 0.1902 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0181 0.0975 0.0683 237. (0.00233) RY ( 3) C 8 s( 0.00%)p 1.00( 6.67%)d14.00( 93.33%) 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 0.0240 -0.2354 0.0899 -0.0507 0.0000 0.0000 0.9608 0.0676 0.0453 -0.0603 0.0000 0.0000 0.0000 0.0000 238. (0.00150) RY ( 4) C 8 s( 24.02%)p 0.54( 12.96%)d 2.62( 63.01%) 0.0000 0.0088 0.4867 0.0545 -0.0174 0.0150 -0.0116 0.0888 0.1624 0.0246 -0.1196 0.0963 0.2661 0.0000 0.0000 0.0000 0.0000 0.5319 0.0546 0.0000 0.0000 0.0000 0.0000 -0.4094 0.2410 0.2668 0.2176 239. (0.00077) RY ( 5) C 8 s( 0.00%)p 1.00( 39.08%)d 1.56( 60.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.5149 0.3052 -0.1805 0.0000 0.0000 0.0339 0.1348 0.7540 -0.1461 0.0000 0.0000 0.0000 0.0000 240. (0.00074) RY ( 6) C 8 s( 13.23%)p 0.80( 10.59%)d 5.76( 76.18%) 0.0000 -0.0026 0.3373 -0.1265 -0.0499 0.0203 0.0786 0.0381 0.0153 0.0093 -0.0687 -0.2956 0.0738 0.0000 0.0000 0.0000 0.0000 -0.5693 -0.2150 0.0000 0.0000 0.0000 0.0000 -0.5410 -0.3130 -0.0035 0.0293 241. (0.00062) RY ( 7) C 8 s( 32.20%)p 1.21( 39.10%)d 0.89( 28.70%) 0.0000 0.0055 0.5614 -0.0538 0.0624 0.0042 -0.0063 -0.3563 0.1315 -0.0029 -0.1700 0.3635 -0.2926 0.0000 0.0000 0.0000 0.0000 -0.2749 0.1654 0.0000 0.0000 0.0000 0.0000 0.3771 -0.0531 0.1628 0.1121 242. (0.00047) RY ( 8) C 8 s( 26.29%)p 1.12( 29.49%)d 1.68( 44.22%) 0.0000 0.0186 -0.1264 0.4963 0.0174 0.0133 0.1549 0.3327 0.2808 -0.0106 -0.0472 -0.2781 -0.0389 0.0000 0.0000 0.0000 0.0000 -0.3010 0.0883 0.0000 0.0000 0.0000 0.0000 0.1907 0.2002 0.4078 0.3178 243. (0.00034) RY ( 9) C 8 s( 0.00%)p 1.00( 63.99%)d 0.56( 36.01%) 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 0.0109 0.7912 -0.0202 -0.1152 0.0000 0.0000 0.2206 -0.0227 -0.5550 0.0546 0.0000 0.0000 0.0000 0.0000 244. (0.00023) RY (10) C 8 s( 31.52%)p 0.81( 25.53%)d 1.36( 42.94%) 0.0000 -0.0030 0.0168 0.5611 0.0087 -0.0082 -0.1261 0.0693 -0.2625 0.0027 0.0735 0.3725 -0.1467 0.0000 0.0000 0.0000 0.0000 0.1165 -0.4690 0.0000 0.0000 0.0000 0.0000 -0.0657 -0.4152 0.0746 0.1164 245. (0.00017) RY (11) C 8 s( 18.11%)p 1.89( 34.21%)d 2.63( 47.68%) 0.0000 -0.0034 0.3754 -0.1370 0.1463 -0.0126 -0.0669 0.1931 -0.3250 -0.0051 -0.0366 -0.4102 0.1579 0.0000 0.0000 0.0000 0.0000 0.1066 -0.4536 0.0000 0.0000 0.0000 0.0000 0.4941 0.1234 -0.0191 0.0058 246. (0.00007) RY (12) C 8 s( 0.00%)p 1.00( 19.00%)d 4.26( 81.00%) 247. (0.00007) RY (13) C 8 s( 11.18%)p 6.85( 76.52%)d 1.10( 12.31%) 248. (0.00003) RY (14) C 8 s( 0.00%)p 1.00( 32.78%)d 2.05( 67.22%) 249. (0.00002) RY (15) C 8 s( 7.81%)p 9.11( 71.11%)d 2.70( 21.08%) 250. (0.00002) RY (16) C 8 s( 0.43%)p99.99( 69.66%)d69.63( 29.91%) 251. (0.00001) RY (17) C 8 s( 79.12%)p 0.02( 1.90%)d 0.24( 18.99%) 252. (0.00001) RY (18) C 8 s( 43.28%)p 0.20( 8.87%)d 1.11( 47.85%) 253. (0.00000) RY (19) C 8 s( 0.00%)p 1.00( 40.19%)d 1.49( 59.81%) 254. (0.00000) RY (20) C 8 s( 1.65%)p12.40( 20.46%)d47.19( 77.89%) 255. (0.00000) RY (21) C 8 s( 5.88%)p 2.34( 13.76%)d13.66( 80.36%) 256. (0.00000) RY (22) C 8 s( 0.00%)p 1.00( 98.38%)d 0.02( 1.62%) 257. (0.00299) RY ( 1) O 9 s( 0.00%)p 1.00( 95.63%)d 0.05( 4.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.9760 0.0585 0.0055 0.0000 0.0000 0.1917 0.0739 -0.0177 0.0341 0.0000 0.0000 0.0000 0.0000 258. (0.00173) RY ( 2) O 9 s( 0.81%)p99.99( 95.37%)d 4.72( 3.82%) 0.0000 0.0061 -0.0629 0.0638 -0.0060 -0.0003 0.2366 -0.1402 0.0146 -0.0086 -0.9345 0.0671 -0.0064 0.0000 0.0000 0.0000 0.0000 -0.1458 -0.0939 0.0000 0.0000 0.0000 0.0000 0.0539 0.0421 0.0487 -0.0332 259. (0.00043) RY ( 3) O 9 s( 2.97%)p28.85( 85.71%)d 3.81( 11.32%) 0.0000 -0.0071 0.1604 -0.0625 0.0050 0.0173 0.6354 -0.6270 0.0278 -0.0066 0.2417 -0.0121 0.0235 0.0000 0.0000 0.0000 0.0000 -0.0689 0.0366 0.0000 0.0000 0.0000 0.0000 0.2066 -0.0583 -0.2448 0.0339 260. (0.00018) RY ( 4) O 9 s( 15.42%)p 2.92( 45.06%)d 2.56( 39.52%) 0.0000 0.0086 0.3851 0.0757 -0.0120 -0.0275 -0.1187 -0.2655 -0.0160 0.0160 0.0055 0.6039 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0768 0.0844 0.0000 0.0000 0.0000 0.0000 -0.6073 -0.0402 0.1015 -0.0379 261. (0.00011) RY ( 5) O 9 s( 47.13%)p 0.09( 4.46%)d 1.03( 48.41%) 0.0000 0.0047 0.6776 0.1070 0.0265 0.0322 -0.1481 -0.0634 -0.0044 -0.0188 -0.0952 -0.0860 -0.0276 0.0000 0.0000 0.0000 0.0000 0.5055 -0.2380 0.0000 0.0000 0.0000 0.0000 0.3506 0.0070 0.2212 0.0001 262. (0.00008) RY ( 6) O 9 s( 2.18%)p24.67( 53.83%)d20.16( 43.98%) 263. (0.00007) RY ( 7) O 9 s( 7.31%)p 7.12( 52.07%)d 5.55( 40.62%) 264. (0.00007) RY ( 8) O 9 s( 0.00%)p 1.00( 13.77%)d 6.26( 86.23%) 265. (0.00002) RY ( 9) O 9 s( 40.86%)p 0.33( 13.62%)d 1.11( 45.52%) 266. (0.00002) RY (10) O 9 s( 0.00%)p 1.00( 61.48%)d 0.63( 38.52%) 267. (0.00002) RY (11) O 9 s( 12.88%)p 4.24( 54.58%)d 2.53( 32.54%) 268. (0.00001) RY (12) O 9 s( 49.45%)p 0.33( 16.35%)d 0.69( 34.20%) 269. (0.00000) RY (13) O 9 s( 14.22%)p 3.76( 53.49%)d 2.27( 32.29%) 270. (0.00000) RY (14) O 9 s( 4.27%)p 7.36( 31.44%)d15.04( 64.28%) 271. (0.00000) RY (15) O 9 s( 0.00%)p 1.00( 71.06%)d 0.41( 28.94%) 272. (0.00000) RY (16) O 9 s( 8.29%)p 8.32( 68.96%)d 2.75( 22.76%) 273. (0.00000) RY (17) O 9 s( 0.00%)p 1.00( 27.59%)d 2.62( 72.41%) 274. (0.00000) RY (18) O 9 s( 0.00%)p 1.00( 12.45%)d 7.03( 87.55%) 275. (0.00000) RY (19) O 9 s( 90.08%)p 0.06( 5.57%)d 0.05( 4.36%) 276. (0.00000) RY (20) O 9 s( 0.00%)p 1.00( 18.21%)d 4.49( 81.79%) 277. (0.00000) RY (21) O 9 s( 1.21%)p14.19( 17.22%)d67.21( 81.56%) 278. (0.00000) RY (22) O 9 s( 2.97%)p 0.98( 2.90%)d31.66( 94.13%) 279. (0.00124) RY ( 1) H 10 s( 88.28%)p 0.13( 11.72%) 0.0088 0.9395 -0.0011 0.3182 0.1262 0.0000 280. (0.00090) RY ( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 281. (0.00035) RY ( 3) H 10 s( 16.51%)p 5.06( 83.49%) 0.0128 0.2529 0.3178 -0.4252 -0.8087 0.0000 282. (0.00018) RY ( 4) H 10 s( 72.77%)p 0.37( 27.23%) 0.0095 -0.1757 0.8347 0.5218 -0.0012 0.0000 283. (0.00001) RY ( 5) H 10 s( 22.53%)p 3.44( 77.47%) 284. (0.00318) RY ( 1)Br 11 s( 0.00%)p 1.00( 35.04%)d 1.85( 64.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.5888 -0.0451 0.0385 0.0159 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.2446 0.0420 -0.0097 0.0000 0.7659 -0.0035 -0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 285. (0.00114) RY ( 2)Br 11 s( 0.66%)p99.99( 77.19%)d33.60( 22.15%) 0.0000 0.0000 0.0000 0.0021 0.0799 -0.0050 -0.0131 0.0000 0.0004 0.0000 0.0000 0.0054 0.8582 0.1373 -0.0145 -0.0197 0.0003 0.0000 0.0000 -0.0147 0.1200 -0.0350 -0.0025 0.0095 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3571 0.2637 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0642 0.1381 -0.0009 0.0000 0.0298 0.0174 0.0018 286. (0.00069) RY ( 3)Br 11 s( 14.68%)p 3.84( 56.35%)d 1.97( 28.96%) 0.0000 0.0000 0.0000 0.0183 0.3738 -0.0822 -0.0060 0.0003 0.0010 0.0000 0.0000 -0.0178 0.0045 -0.0377 -0.0150 -0.0026 0.0000 0.0000 0.0000 -0.0857 -0.7411 0.0675 -0.0195 0.0106 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2851 -0.0598 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3846 -0.0549 -0.0062 0.0000 0.2307 -0.0083 0.0003 287. (0.00019) RY ( 4)Br 11 s( 17.85%)p 0.90( 16.08%)d 3.70( 66.07%) 0.0000 0.0000 0.0000 0.0019 0.4058 0.0492 -0.1065 -0.0009 0.0066 0.0000 0.0000 0.0032 -0.1136 0.0952 -0.0071 -0.0212 0.0001 0.0000 0.0000 -0.0069 0.2991 0.0743 0.2064 0.0255 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0789 -0.0078 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5011 0.2996 0.0071 0.0000 -0.5430 -0.1266 0.0461 288. (0.00013) RY ( 5)Br 11 s( 0.00%)p 1.00( 6.04%)d15.55( 93.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 -0.1430 -0.1647 -0.1131 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8489 0.4256 -0.0151 0.0000 -0.1877 0.0453 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 289. (0.00005) RY ( 6)Br 11 s( 8.39%)p 0.94( 7.89%)d 9.98( 83.72%) 290. (0.00004) RY ( 7)Br 11 s( 29.89%)p 0.74( 21.97%)d 1.61( 48.14%) 291. (0.00004) RY ( 8)Br 11 s( 15.79%)p 2.15( 33.98%)d 3.18( 50.22%) 292. (0.00004) RY ( 9)Br 11 s( 0.00%)p 1.00( 64.96%)d 0.54( 35.04%) 293. (0.00002) RY (10)Br 11 s( 0.00%)p 1.00( 72.22%)d 0.38( 27.78%) 294. (0.00001) RY (11)Br 11 s( 15.04%)p 4.35( 65.48%)d 1.30( 19.48%) 295. (0.00001) RY (12)Br 11 s( 9.54%)p 4.69( 44.75%)d 4.79( 45.71%) 296. (0.00001) RY (13)Br 11 s( 55.62%)p 0.15( 8.32%)d 0.65( 36.06%) 297. (0.00001) RY (14)Br 11 s( 10.89%)p 6.40( 69.63%)d 1.79( 19.48%) 298. (0.00001) RY (15)Br 11 s( 1.60%)p28.76( 46.10%)d32.63( 52.30%) 299. (0.00000) RY (16)Br 11 s( 0.00%)p 1.00( 45.07%)d 1.22( 54.93%) 300. (0.00000) RY (17)Br 11 s( 28.90%)p 1.95( 56.28%)d 0.51( 14.82%) 301. (0.00000) RY (18)Br 11 s( 0.00%)p 1.00( 16.20%)d 5.17( 83.80%) 302. (0.00000) RY (19)Br 11 s( 8.43%)p 4.55( 38.34%)d 6.31( 53.23%) 303. (0.00000) RY (20)Br 11 s( 23.75%)p 1.63( 38.77%)d 1.58( 37.48%) 304. (0.00000) RY (21)Br 11 s( 6.63%)p11.89( 78.85%)d 2.19( 14.52%) 305. (0.00000) RY (22)Br 11 s( 16.97%)p 4.89( 82.96%)d 0.00( 0.07%) 306. (0.00000) RY (23)Br 11 s( 39.37%)p 0.31( 12.40%)d 1.23( 48.23%) 307. (0.00000) RY (24)Br 11 s( 0.00%)p 1.00( 71.10%)d 0.41( 28.90%) 308. (0.00000) RY (25)Br 11 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 309. (0.00000) RY (26)Br 11 s( 1.56%)p 6.88( 10.77%)d56.03( 87.66%) 310. (0.00000) RY (27)Br 11 s( 0.00%)p 1.00( 2.69%)d36.20( 97.31%) 311. (0.00000) RY (28)Br 11 s( 3.24%)p14.71( 47.73%)d15.11( 49.02%) 312. (0.00000) RY (29)Br 11 s( 0.00%)p 1.00( 57.64%)d 0.73( 42.36%) 313. (0.00000) RY (30)Br 11 s( 0.00%)p 1.00( 29.17%)d 2.43( 70.83%) 314. (0.00000) RY (31)Br 11 s( 0.01%)p 1.00( 99.72%)d 0.00( 0.27%) 315. (0.00000) RY (32)Br 11 s( 99.71%)p 0.00( 0.23%)d 0.00( 0.07%) 316. (0.00000) RY (33)Br 11 s( 29.76%)p 1.01( 29.95%)d 1.35( 40.29%) 317. (0.00000) RY (34)Br 11 s( 19.32%)p 2.45( 47.28%)d 1.73( 33.40%) 318. (0.00000) RY (35)Br 11 s( 42.29%)p 0.22( 9.50%)d 1.14( 48.20%) 319. (0.00165) RY ( 1) H 12 s( 98.53%)p 0.01( 1.47%) 0.0037 0.9926 0.0008 -0.0971 -0.0727 0.0000 320. (0.00036) RY ( 2) H 12 s( 67.55%)p 0.48( 32.45%) -0.0129 0.0088 0.8218 0.4001 -0.4055 0.0000 321. (0.00012) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 322. (0.00006) RY ( 4) H 12 s( 3.01%)p32.20( 96.99%) 323. (0.00005) RY ( 5) H 12 s( 30.97%)p 2.23( 69.03%) 324. (0.01145) RY ( 1) C 13 s( 17.61%)p 4.64( 81.77%)d 0.03( 0.62%) 0.0000 0.0569 0.4155 0.0038 -0.0153 -0.0690 0.7221 0.0354 0.0232 0.0405 0.5361 -0.0267 0.0081 0.0000 0.0000 0.0000 0.0000 -0.0447 -0.0397 0.0000 0.0000 0.0000 0.0000 0.0461 -0.0055 -0.0149 -0.0141 325. (0.00427) RY ( 2) C 13 s( 39.76%)p 0.31( 12.50%)d 1.20( 47.74%) 0.0000 0.0006 0.6225 0.0997 0.0075 0.0014 -0.1607 0.1210 -0.0611 0.0598 -0.2458 -0.1122 0.0651 0.0000 0.0000 0.0000 0.0000 -0.2027 -0.0664 0.0000 0.0000 0.0000 0.0000 -0.6395 0.1380 0.0506 0.0377 326. (0.00201) RY ( 3) C 13 s( 6.66%)p11.24( 74.82%)d 2.78( 18.52%) 0.0000 0.0102 0.2371 -0.1011 -0.0031 -0.0289 0.4028 -0.0859 0.1290 0.0298 -0.7368 0.0543 0.1202 0.0000 0.0000 0.0000 0.0000 0.3049 -0.0813 0.0000 0.0000 0.0000 0.0000 0.2915 0.0221 0.0137 0.0002 327. (0.00144) RY ( 4) C 13 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 -0.0207 0.0140 0.0125 0.0000 0.0000 0.9401 0.2692 -0.1995 -0.0465 0.0000 0.0000 0.0000 0.0000 328. (0.00028) RY ( 5) C 13 s( 27.30%)p 1.23( 33.61%)d 1.43( 39.08%) 0.0000 -0.0084 0.5178 0.0371 0.0592 -0.0200 -0.4597 -0.2502 0.0103 0.0101 0.2311 -0.0819 0.0386 0.0000 0.0000 0.0000 0.0000 0.2821 0.1708 0.0000 0.0000 0.0000 0.0000 0.4620 0.2384 0.0489 0.0969 329. (0.00022) RY ( 6) C 13 s( 0.00%)p 1.00( 86.05%)d 0.16( 13.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0285 0.8681 -0.3144 -0.0850 0.0000 0.0000 0.1293 -0.1648 0.2243 0.2129 0.0000 0.0000 0.0000 0.0000 330. (0.00022) RY ( 7) C 13 s( 8.15%)p 4.15( 33.79%)d 7.12( 58.05%) 0.0000 -0.0090 -0.0863 0.2498 -0.1077 0.0014 0.1040 -0.3603 -0.3517 -0.0058 -0.0639 -0.2432 0.1020 0.0000 0.0000 0.0000 0.0000 -0.0188 0.1193 0.0000 0.0000 0.0000 0.0000 -0.0413 0.2905 -0.4924 -0.4872 331. (0.00013) RY ( 8) C 13 s( 0.02%)p99.99( 4.28%)d99.99( 95.71%) 0.0000 0.0000 -0.0038 0.0118 -0.0033 -0.0110 0.0595 -0.0814 0.0159 0.0096 0.0268 -0.1566 0.0830 0.0000 0.0000 0.0000 0.0000 0.4663 0.6463 0.0000 0.0000 0.0000 0.0000 -0.3194 -0.4674 0.0361 0.0129 332. (0.00007) RY ( 9) C 13 s( 0.00%)p 1.00( 16.12%)d 5.20( 83.88%) 333. (0.00002) RY (10) C 13 s( 30.78%)p 1.08( 33.14%)d 1.17( 36.07%) 334. (0.00001) RY (11) C 13 s( 41.92%)p 0.78( 32.60%)d 0.61( 25.48%) 335. (0.00001) RY (12) C 13 s( 20.09%)p 2.84( 56.95%)d 1.14( 22.96%) 336. (0.00000) RY (13) C 13 s( 18.05%)p 3.20( 57.69%)d 1.34( 24.26%) 337. (0.00001) RY (14) C 13 s( 31.13%)p 1.58( 49.03%)d 0.64( 19.83%) 338. (0.00000) RY (15) C 13 s( 0.00%)p 1.00( 93.43%)d 0.07( 6.57%) 339. (0.00000) RY (16) C 13 s( 20.24%)p 0.27( 5.54%)d 3.67( 74.22%) 340. (0.00000) RY (17) C 13 s( 1.88%)p 6.02( 11.31%)d46.17( 86.81%) 341. (0.00000) RY (18) C 13 s( 12.44%)p 4.83( 60.12%)d 2.20( 27.43%) 342. (0.00000) RY (19) C 13 s( 0.00%)p 1.00( 12.73%)d 6.86( 87.27%) 343. (0.00000) RY (20) C 13 s( 23.64%)p 2.26( 53.45%)d 0.97( 22.91%) 344. (0.00000) RY (21) C 13 s( 0.00%)p 1.00( 14.54%)d 5.88( 85.46%) 345. (0.00000) RY (22) C 13 s( 0.00%)p 1.00( 77.09%)d 0.30( 22.91%) 346. (0.00404) RY ( 1) O 14 s( 0.13%)p99.99( 98.49%)d11.00( 1.38%) 0.0000 0.0006 0.0293 -0.0199 0.0012 0.0135 -0.6230 0.0203 0.0012 0.0117 -0.7712 -0.0364 0.0049 0.0000 0.0000 0.0000 0.0000 -0.0262 0.0362 0.0000 0.0000 0.0000 0.0000 -0.0039 0.1043 -0.0294 0.0065 347. (0.00079) RY ( 2) O 14 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.9769 0.0413 0.0332 0.0000 0.0000 -0.1031 -0.0735 -0.1395 0.0846 0.0000 0.0000 0.0000 0.0000 348. (0.00058) RY ( 3) O 14 s( 46.83%)p 1.11( 51.91%)d 0.03( 1.26%) 0.0000 0.0030 0.6843 -0.0076 0.0008 0.0154 -0.2670 0.5130 0.0122 -0.0128 0.2638 -0.3382 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0852 0.0328 0.0000 0.0000 0.0000 0.0000 -0.0351 -0.0478 0.0050 0.0275 349. (0.00006) RY ( 4) O 14 s( 10.35%)p 0.98( 10.18%)d 7.68( 79.47%) 350. (0.00002) RY ( 5) O 14 s( 25.49%)p 1.18( 30.05%)d 1.74( 44.46%) 351. (0.00002) RY ( 6) O 14 s( 0.00%)p 1.00( 51.41%)d 0.95( 48.59%) 352. (0.00001) RY ( 7) O 14 s( 19.28%)p 2.01( 38.83%)d 2.17( 41.88%) 353. (0.00001) RY ( 8) O 14 s( 13.06%)p 3.99( 52.14%)d 2.67( 34.80%) 354. (0.00000) RY ( 9) O 14 s( 4.36%)p21.70( 94.67%)d 0.22( 0.97%) 355. (0.00000) RY (10) O 14 s( 0.00%)p 1.00( 49.84%)d 1.01( 50.16%) 356. (0.00000) RY (11) O 14 s( 66.38%)p 0.23( 15.58%)d 0.27( 18.04%) 357. (0.00000) RY (12) O 14 s( 6.71%)p12.04( 80.79%)d 1.86( 12.50%) 358. (0.00000) RY (13) O 14 s( 0.00%)p 1.00( 97.10%)d 0.03( 2.90%) 359. (0.00000) RY (14) O 14 s( 5.35%)p15.62( 83.60%)d 2.06( 11.05%) 360. (0.00000) RY (15) O 14 s( 4.46%)p 5.20( 23.19%)d16.23( 72.36%) 361. (0.00000) RY (16) O 14 s( 3.73%)p 4.55( 16.99%)d21.23( 79.28%) 362. (0.00000) RY (17) O 14 s( 0.00%)p 1.00( 1.16%)d85.01( 98.84%) 363. (0.00000) RY (18) O 14 s( 0.00%)p 1.00( 4.74%)d20.09( 95.26%) 364. (0.00000) RY (19) O 14 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 365. (0.00000) RY (20) O 14 s( 70.02%)p 0.02( 1.24%)d 0.41( 28.73%) 366. (0.00000) RY (21) O 14 s( 22.71%)p 0.12( 2.83%)d 3.28( 74.46%) 367. (0.00000) RY (22) O 14 s( 1.14%)p 0.27( 0.30%)d86.82( 98.56%) 368. (0.00284) RY ( 1) H 15 s( 97.92%)p 0.02( 2.08%) 0.0081 0.9895 0.0038 0.1360 0.0477 0.0000 369. (0.00013) RY ( 2) H 15 s( 34.59%)p 1.89( 65.41%) -0.0227 -0.1000 0.5791 0.4860 0.6464 0.0000 370. (0.00007) RY ( 3) H 15 s( 0.00%)p 1.00(100.00%) 371. (0.00007) RY ( 4) H 15 s( 55.92%)p 0.79( 44.08%) 372. (0.00004) RY ( 5) H 15 s( 11.66%)p 7.58( 88.34%) 373. (0.00168) RY ( 1) H 16 s( 99.96%)p 0.00( 0.04%) 0.0036 0.9998 -0.0023 -0.0203 0.0016 0.0000 374. (0.00029) RY ( 2) H 16 s( 71.75%)p 0.39( 28.25%) 0.0131 0.0008 0.8469 -0.0923 -0.5235 0.0000 375. (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 376. (0.00005) RY ( 4) H 16 s( 20.95%)p 3.77( 79.05%) 377. (0.00003) RY ( 5) H 16 s( 7.42%)p12.48( 92.58%) 378. (0.00028) RY ( 1) H 17 s( 98.50%)p 0.02( 1.50%) 0.0032 0.9925 0.0021 0.1220 0.0110 0.0000 379. (0.00006) RY ( 2) H 17 s( 0.00%)p 1.00(100.00%) 380. (0.00006) RY ( 3) H 17 s( 3.36%)p28.74( 96.64%) 381. (0.00002) RY ( 4) H 17 s( 97.83%)p 0.02( 2.17%) 382. (0.00000) RY ( 5) H 17 s( 0.38%)p99.99( 99.62%) 383. (0.00133) RY ( 1) H 18 s( 99.45%)p 0.01( 0.55%) 0.0032 0.9972 0.0003 0.0020 -0.0536 -0.0512 384. (0.00009) RY ( 2) H 18 s( 32.70%)p 2.06( 67.30%) 385. (0.00007) RY ( 3) H 18 s( 7.54%)p12.27( 92.46%) 386. (0.00004) RY ( 4) H 18 s( 30.04%)p 2.33( 69.96%) 387. (0.00002) RY ( 5) H 18 s( 30.33%)p 2.30( 69.67%) 388. (0.00133) RY ( 1) H 19 s( 99.45%)p 0.01( 0.55%) 0.0032 0.9972 0.0003 0.0020 -0.0536 0.0512 389. (0.00009) RY ( 2) H 19 s( 32.70%)p 2.06( 67.30%) 390. (0.00007) RY ( 3) H 19 s( 7.54%)p12.27( 92.46%) 391. (0.00004) RY ( 4) H 19 s( 30.04%)p 2.33( 69.96%) 392. (0.00002) RY ( 5) H 19 s( 30.33%)p 2.30( 69.67%) 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 23.6 -- -- -- -- 27. LP ( 2) O 2 -- -- 0.5 192.6 -- -- -- -- 28. LP ( 1) O 9 -- -- 90.0 69.5 -- -- -- -- 29. LP ( 2) O 9 -- -- 0.7 242.3 -- -- -- -- 31. LP ( 2)Br 11 -- -- 90.0 168.9 -- -- -- -- 32. LP ( 3)Br 11 -- -- 1.0 257.8 -- -- -- -- 33. LP ( 1) O 14 -- -- 90.0 145.5 -- -- -- -- 34. LP ( 2) O 14 -- -- 90.0 53.3 -- -- -- -- 35. BD ( 1) C 1- O 2 90.0 82.9 90.0 84.0 1.1 -- -- -- 37. BD ( 1) C 1- H 18 35.1 211.3 34.3 208.6 1.7 -- -- -- 38. BD ( 1) C 1- H 19 144.9 211.3 145.7 208.6 1.7 -- -- -- 39. BD ( 1) O 2- C 3 90.0 144.6 90.0 146.9 2.3 90.0 322.2 2.4 40. BD ( 1) C 3- C 4 90.0 198.3 90.0 201.8 3.4 90.0 16.1 2.2 41. BD ( 2) C 3- C 4 90.0 198.3 1.2 176.4 88.9 1.2 32.1 88.8 42. BD ( 1) C 3- C 8 90.0 78.0 90.0 75.5 2.4 90.0 260.1 2.2 45. BD ( 1) C 5- C 6 90.0 78.3 90.0 79.5 1.2 -- -- -- 46. BD ( 2) C 5- C 6 90.0 78.3 1.0 70.8 89.0 178.8 280.0 88.9 47. BD ( 1) C 5- C 13 90.0 198.8 -- -- -- 90.0 21.1 2.3 48. BD ( 1) C 6- C 7 90.0 18.0 90.0 20.8 2.8 90.0 195.6 2.5 50. BD ( 1) C 7- C 8 90.0 318.8 90.0 321.7 2.9 90.0 134.5 4.3 51. BD ( 2) C 7- C 8 90.0 318.8 1.1 291.3 89.0 178.7 157.9 88.8 54. BD ( 1) O 9- H 10 90.0 306.0 90.0 308.1 2.1 -- -- -- 56. BD ( 2) C 13- O 14 90.0 144.0 2.8 143.9 87.2 1.2 324.7 88.8 57. BD ( 1) C 13- H 15 90.0 264.4 90.0 261.8 2.6 -- -- -- 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 2.70 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 6.49 1.08 0.075 26. LP ( 1) O 2 65. BD*( 1) C 3- C 8 1.43 1.04 0.034 26. LP ( 1) O 2 77. BD*( 1) O 9- H 10 1.91 0.92 0.037 26. LP ( 1) O 2 81. RY ( 1) C 1 1.85 1.81 0.052 26. LP ( 1) O 2 125. RY ( 1) C 3 1.75 2.01 0.053 27. LP ( 2) O 2 60. BD*( 1) C 1- H 18 5.57 0.70 0.056 27. LP ( 2) O 2 61. BD*( 1) C 1- H 19 5.57 0.70 0.056 27. LP ( 2) O 2 64. BD*( 2) C 3- C 4 30.48 0.35 0.092 27. LP ( 2) O 2 83. RY ( 3) C 1 1.28 1.84 0.043 27. LP ( 2) O 2 127. RY ( 3) C 3 1.49 2.23 0.051 28. LP ( 1) O 9 65. BD*( 1) C 3- C 8 5.64 1.05 0.069 28. LP ( 1) O 9 73. BD*( 1) C 7- C 8 0.59 1.08 0.023 28. LP ( 1) O 9 235. RY ( 1) C 8 1.91 1.66 0.050 28. LP ( 1) O 9 238. RY ( 4) C 8 0.75 2.63 0.040 29. LP ( 2) O 9 74. BD*( 2) C 7- C 8 37.94 0.34 0.101 29. LP ( 2) O 9 237. RY ( 3) C 8 1.55 1.90 0.048 29. LP ( 2) O 9 280. RY ( 2) H 10 1.24 2.10 0.046 30. LP ( 1)Br 11 71. BD*( 1) C 6- C 7 0.96 1.24 0.031 30. LP ( 1)Br 11 213. RY ( 1) C 7 0.56 1.62 0.027 30. LP ( 1)Br 11 214. RY ( 2) C 7 0.62 1.62 0.028 31. LP ( 2)Br 11 71. BD*( 1) C 6- C 7 2.88 0.86 0.044 31. LP ( 2)Br 11 73. BD*( 1) C 7- C 8 4.06 0.82 0.052 32. LP ( 3)Br 11 74. BD*( 2) C 7- C 8 12.27 0.28 0.052 32. LP ( 3)Br 11 215. RY ( 3) C 7 0.78 1.14 0.027 33. LP ( 1) O 14 70. BD*( 1) C 5- C 13 1.03 1.01 0.029 33. LP ( 1) O 14 324. RY ( 1) C 13 9.81 1.69 0.115 33. LP ( 1) O 14 336. RY (13) C 13 0.68 2.99 0.040 33. LP ( 1) O 14 343. RY (20) C 13 0.56 4.52 0.045 34. LP ( 2) O 14 70. BD*( 1) C 5- C 13 19.06 0.72 0.104 34. LP ( 2) O 14 80. BD*( 1) C 13- H 15 24.37 0.62 0.109 34. LP ( 2) O 14 325. RY ( 2) C 13 2.23 2.08 0.061 34. LP ( 2) O 14 341. RY (18) C 13 0.50 1.83 0.027 35. BD ( 1) C 1- O 2 65. BD*( 1) C 3- C 8 1.98 1.27 0.045 35. BD ( 1) C 1- O 2 126. RY ( 2) C 3 1.78 2.45 0.059 36. BD ( 1) C 1- H 17 62. BD*( 1) O 2- C 3 2.71 0.85 0.043 37. BD ( 1) C 1- H 18 103. RY ( 1) O 2 0.63 1.06 0.023 38. BD ( 1) C 1- H 19 103. RY ( 1) O 2 0.63 1.06 0.023 39. BD ( 1) O 2- C 3 63. BD*( 1) C 3- C 4 0.75 1.38 0.029 39. BD ( 1) O 2- C 3 66. BD*( 1) C 4- C 5 0.80 1.37 0.030 39. BD ( 1) O 2- C 3 73. BD*( 1) C 7- C 8 1.37 1.35 0.038 39. BD ( 1) O 2- C 3 82. RY ( 2) C 1 1.31 1.76 0.043 39. BD ( 1) O 2- C 3 236. RY ( 2) C 8 0.67 2.19 0.034 40. BD ( 1) C 3- C 4 62. BD*( 1) O 2- C 3 0.51 0.97 0.020 40. BD ( 1) C 3- C 4 65. BD*( 1) C 3- C 8 2.84 1.15 0.051 40. BD ( 1) C 3- C 4 66. BD*( 1) C 4- C 5 2.35 1.19 0.047 40. BD ( 1) C 3- C 4 67. BD*( 1) C 4- H 16 0.98 1.06 0.029 40. BD ( 1) C 3- C 4 70. BD*( 1) C 5- C 13 2.47 1.09 0.046 40. BD ( 1) C 3- C 4 76. BD*( 1) C 8- O 9 2.50 0.99 0.044 40. BD ( 1) C 3- C 4 104. RY ( 2) O 2 0.59 1.46 0.026 40. BD ( 1) C 3- C 4 169. RY ( 1) C 5 0.61 2.00 0.031 40. BD ( 1) C 3- C 4 170. RY ( 2) C 5 1.99 2.24 0.060 40. BD ( 1) C 3- C 4 236. RY ( 2) C 8 1.57 2.01 0.050 41. BD ( 2) C 3- C 4 69. BD*( 2) C 5- C 6 17.51 0.31 0.066 41. BD ( 2) C 3- C 4 74. BD*( 2) C 7- C 8 21.19 0.28 0.069 41. BD ( 2) C 3- C 4 103. RY ( 1) O 2 1.02 0.83 0.026 41. BD ( 2) C 3- C 4 172. RY ( 4) C 5 1.17 1.55 0.038 41. BD ( 2) C 3- C 4 243. RY ( 9) C 8 1.03 1.33 0.033 42. BD ( 1) C 3- C 8 58. BD*( 1) C 1- O 2 2.93 0.89 0.046 42. BD ( 1) C 3- C 8 63. BD*( 1) C 3- C 4 2.70 1.19 0.051 42. BD ( 1) C 3- C 8 67. BD*( 1) C 4- H 16 2.12 1.05 0.042 42. BD ( 1) C 3- C 8 73. BD*( 1) C 7- C 8 3.31 1.17 0.056 42. BD ( 1) C 3- C 8 75. BD*( 1) C 7-Br 11 4.08 0.73 0.049 42. BD ( 1) C 3- C 8 104. RY ( 2) O 2 0.77 1.46 0.030 42. BD ( 1) C 3- C 8 148. RY ( 2) C 4 1.54 1.86 0.048 42. BD ( 1) C 3- C 8 213. RY ( 1) C 7 1.19 1.59 0.039 43. BD ( 1) C 4- C 5 62. BD*( 1) O 2- C 3 4.47 0.94 0.058 43. BD ( 1) C 4- C 5 63. BD*( 1) C 3- C 4 2.32 1.16 0.046 43. BD ( 1) C 4- C 5 67. BD*( 1) C 4- H 16 1.18 1.02 0.031 43. BD ( 1) C 4- C 5 68. BD*( 1) C 5- C 6 2.63 1.17 0.050 43. BD ( 1) C 4- C 5 70. BD*( 1) C 5- C 13 1.02 1.05 0.029 43. BD ( 1) C 4- C 5 72. BD*( 1) C 6- H 12 1.99 1.04 0.041 43. BD ( 1) C 4- C 5 78. BD*( 1) C 13- O 14 1.18 1.22 0.034 43. BD ( 1) C 4- C 5 126. RY ( 2) C 3 1.83 2.30 0.058 43. BD ( 1) C 4- C 5 191. RY ( 1) C 6 0.58 1.80 0.029 43. BD ( 1) C 4- C 5 192. RY ( 2) C 6 1.12 1.53 0.037 43. BD ( 1) C 4- C 5 324. RY ( 1) C 13 0.57 1.73 0.028 43. BD ( 1) C 4- C 5 326. RY ( 3) C 13 0.60 1.92 0.030 44. BD ( 1) C 4- H 16 62. BD*( 1) O 2- C 3 1.16 0.84 0.028 44. BD ( 1) C 4- H 16 65. BD*( 1) C 3- C 8 3.37 1.02 0.052 44. BD ( 1) C 4- H 16 66. BD*( 1) C 4- C 5 0.58 1.06 0.022 44. BD ( 1) C 4- H 16 68. BD*( 1) C 5- C 6 3.75 1.08 0.057 44. BD ( 1) C 4- H 16 70. BD*( 1) C 5- C 13 0.53 0.96 0.020 44. BD ( 1) C 4- H 16 125. RY ( 1) C 3 1.22 2.00 0.044 44. BD ( 1) C 4- H 16 133. RY ( 9) C 3 0.67 4.79 0.051 44. BD ( 1) C 4- H 16 156. RY (10) C 4 0.56 6.24 0.053 44. BD ( 1) C 4- H 16 169. RY ( 1) C 5 1.33 1.87 0.045 44. BD ( 1) C 4- H 16 178. RY (10) C 5 0.56 5.05 0.048 45. BD ( 1) C 5- C 6 66. BD*( 1) C 4- C 5 2.49 1.16 0.048 45. BD ( 1) C 5- C 6 67. BD*( 1) C 4- H 16 2.15 1.02 0.042 45. BD ( 1) C 5- C 6 70. BD*( 1) C 5- C 13 1.48 1.05 0.035 45. BD ( 1) C 5- C 6 71. BD*( 1) C 6- C 7 2.67 1.17 0.050 45. BD ( 1) C 5- C 6 72. BD*( 1) C 6- H 12 1.09 1.04 0.030 45. BD ( 1) C 5- C 6 75. BD*( 1) C 7-Br 11 4.65 0.70 0.051 45. BD ( 1) C 5- C 6 80. BD*( 1) C 13- H 15 0.98 0.95 0.027 45. BD ( 1) C 5- C 6 147. RY ( 1) C 4 1.02 2.11 0.041 45. BD ( 1) C 5- C 6 202. RY (12) C 6 0.51 7.75 0.056 45. BD ( 1) C 5- C 6 214. RY ( 2) C 7 1.58 1.55 0.044 45. BD ( 1) C 5- C 6 216. RY ( 4) C 7 0.62 2.94 0.038 45. BD ( 1) C 5- C 6 324. RY ( 1) C 13 1.22 1.73 0.041 45. BD ( 1) C 5- C 6 326. RY ( 3) C 13 0.59 1.91 0.030 46. BD ( 2) C 5- C 6 64. BD*( 2) C 3- C 4 21.50 0.27 0.068 46. BD ( 2) C 5- C 6 74. BD*( 2) C 7- C 8 19.51 0.26 0.063 46. BD ( 2) C 5- C 6 79. BD*( 2) C 13- O 14 22.23 0.27 0.069 46. BD ( 2) C 5- C 6 149. RY ( 3) C 4 2.10 0.68 0.034 46. BD ( 2) C 5- C 6 215. RY ( 3) C 7 0.65 1.12 0.024 46. BD ( 2) C 5- C 6 217. RY ( 5) C 7 0.62 1.93 0.031 46. BD ( 2) C 5- C 6 329. RY ( 6) C 13 1.14 0.86 0.028 47. BD ( 1) C 5- C 13 63. BD*( 1) C 3- C 4 1.90 1.15 0.042 47. BD ( 1) C 5- C 13 66. BD*( 1) C 4- C 5 1.29 1.14 0.034 47. BD ( 1) C 5- C 13 68. BD*( 1) C 5- C 6 1.26 1.16 0.034 47. BD ( 1) C 5- C 13 71. BD*( 1) C 6- C 7 2.03 1.16 0.043 47. BD ( 1) C 5- C 13 78. BD*( 1) C 13- O 14 0.58 1.21 0.024 47. BD ( 1) C 5- C 13 147. RY ( 1) C 4 1.84 2.10 0.055 47. BD ( 1) C 5- C 13 178. RY (10) C 5 0.60 5.13 0.050 47. BD ( 1) C 5- C 13 179. RY (11) C 5 0.66 5.03 0.052 47. BD ( 1) C 5- C 13 191. RY ( 1) C 6 0.99 1.79 0.038 47. BD ( 1) C 5- C 13 192. RY ( 2) C 6 0.78 1.52 0.031 47. BD ( 1) C 5- C 13 346. RY ( 1) O 14 1.62 1.39 0.042 48. BD ( 1) C 6- C 7 68. BD*( 1) C 5- C 6 2.43 1.20 0.048 48. BD ( 1) C 6- C 7 70. BD*( 1) C 5- C 13 2.33 1.08 0.045 48. BD ( 1) C 6- C 7 72. BD*( 1) C 6- H 12 1.38 1.07 0.034 48. BD ( 1) C 6- C 7 73. BD*( 1) C 7- C 8 1.94 1.17 0.042 48. BD ( 1) C 6- C 7 76. BD*( 1) C 8- O 9 3.17 0.99 0.050 48. BD ( 1) C 6- C 7 169. RY ( 1) C 5 2.19 1.99 0.059 48. BD ( 1) C 6- C 7 235. RY ( 1) C 8 1.49 1.76 0.046 48. BD ( 1) C 6- C 7 238. RY ( 4) C 8 0.64 2.72 0.037 49. BD ( 1) C 6- H 12 66. BD*( 1) C 4- C 5 4.09 1.04 0.058 49. BD ( 1) C 6- H 12 68. BD*( 1) C 5- C 6 0.63 1.06 0.023 49. BD ( 1) C 6- H 12 70. BD*( 1) C 5- C 13 0.62 0.94 0.021 49. BD ( 1) C 6- H 12 71. BD*( 1) C 6- C 7 0.72 1.06 0.025 49. BD ( 1) C 6- H 12 73. BD*( 1) C 7- C 8 3.67 1.02 0.055 49. BD ( 1) C 6- H 12 75. BD*( 1) C 7-Br 11 0.61 0.58 0.017 49. BD ( 1) C 6- H 12 169. RY ( 1) C 5 1.00 1.84 0.038 49. BD ( 1) C 6- H 12 213. RY ( 1) C 7 0.58 1.44 0.026 49. BD ( 1) C 6- H 12 214. RY ( 2) C 7 0.62 1.44 0.027 50. BD ( 1) C 7- C 8 62. BD*( 1) O 2- C 3 1.95 0.98 0.039 50. BD ( 1) C 7- C 8 65. BD*( 1) C 3- C 8 2.60 1.16 0.049 50. BD ( 1) C 7- C 8 71. BD*( 1) C 6- C 7 1.85 1.22 0.042 50. BD ( 1) C 7- C 8 72. BD*( 1) C 6- H 12 1.96 1.08 0.041 50. BD ( 1) C 7- C 8 76. BD*( 1) C 8- O 9 1.08 1.00 0.029 50. BD ( 1) C 7- C 8 77. BD*( 1) O 9- H 10 1.47 1.04 0.035 50. BD ( 1) C 7- C 8 125. RY ( 1) C 3 1.09 2.14 0.043 50. BD ( 1) C 7- C 8 191. RY ( 1) C 6 2.12 1.85 0.056 51. BD ( 2) C 7- C 8 64. BD*( 2) C 3- C 4 16.66 0.29 0.062 51. BD ( 2) C 7- C 8 69. BD*( 2) C 5- C 6 22.64 0.31 0.075 51. BD ( 2) C 7- C 8 132. RY ( 8) C 3 0.90 1.35 0.031 51. BD ( 2) C 7- C 8 193. RY ( 3) C 6 1.64 0.77 0.032 51. BD ( 2) C 7- C 8 195. RY ( 5) C 6 0.53 2.63 0.033 51. BD ( 2) C 7- C 8 257. RY ( 1) O 9 1.39 0.82 0.030 51. BD ( 2) C 7- C 8 284. RY ( 1)Br 11 1.75 0.82 0.034 52. BD ( 1) C 7-Br 11 65. BD*( 1) C 3- C 8 2.86 1.06 0.049 52. BD ( 1) C 7-Br 11 68. BD*( 1) C 5- C 6 2.51 1.11 0.047 52. BD ( 1) C 7-Br 11 72. BD*( 1) C 6- H 12 0.61 0.98 0.022 52. BD ( 1) C 7-Br 11 76. BD*( 1) C 8- O 9 1.18 0.90 0.029 52. BD ( 1) C 7-Br 11 191. RY ( 1) C 6 1.60 1.74 0.047 52. BD ( 1) C 7-Br 11 194. RY ( 4) C 6 0.76 3.01 0.043 52. BD ( 1) C 7-Br 11 223. RY (11) C 7 0.66 6.24 0.057 52. BD ( 1) C 7-Br 11 235. RY ( 1) C 8 1.14 1.67 0.039 52. BD ( 1) C 7-Br 11 240. RY ( 6) C 8 0.76 2.90 0.042 53. BD ( 1) C 8- O 9 63. BD*( 1) C 3- C 4 1.17 1.39 0.036 53. BD ( 1) C 8- O 9 71. BD*( 1) C 6- C 7 1.18 1.40 0.036 53. BD ( 1) C 8- O 9 73. BD*( 1) C 7- C 8 1.02 1.37 0.033 53. BD ( 1) C 8- O 9 125. RY ( 1) C 3 0.56 2.32 0.032 53. BD ( 1) C 8- O 9 213. RY ( 1) C 7 0.64 1.79 0.030 54. BD ( 1) O 9- H 10 65. BD*( 1) C 3- C 8 0.82 1.22 0.028 54. BD ( 1) O 9- H 10 73. BD*( 1) C 7- C 8 4.72 1.24 0.068 54. BD ( 1) O 9- H 10 235. RY ( 1) C 8 1.97 1.83 0.054 54. BD ( 1) O 9- H 10 236. RY ( 2) C 8 0.60 2.08 0.032 55. BD ( 1) C 13- O 14 66. BD*( 1) C 4- C 5 1.01 1.47 0.034 55. BD ( 1) C 13- O 14 70. BD*( 1) C 5- C 13 0.86 1.36 0.031 55. BD ( 1) C 13- O 14 169. RY ( 1) C 5 0.74 2.27 0.037 55. BD ( 1) C 13- O 14 170. RY ( 2) C 5 1.27 2.51 0.050 56. BD ( 2) C 13- O 14 69. BD*( 2) C 5- C 6 5.13 0.40 0.041 57. BD ( 1) C 13- H 15 68. BD*( 1) C 5- C 6 3.56 1.07 0.055 57. BD ( 1) C 13- H 15 169. RY ( 1) C 5 0.84 1.86 0.035 57. BD ( 1) C 13- H 15 346. RY ( 1) O 14 1.24 1.31 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 -10.25485 2. CR ( 1) O 2 1.99999 -19.19433 3. CR ( 1) C 3 1.99998 -10.26534 4. CR ( 1) C 4 1.99998 -10.20736 5. CR ( 1) C 5 1.99999 -10.20084 6. CR ( 1) C 6 1.99998 -10.19976 7. CR ( 1) C 7 1.99999 -10.24531 8. CR ( 1) C 8 1.99999 -10.27102 9. CR ( 1) O 9 1.99999 -19.18278 10. CR ( 1)Br 11 2.00000 -481.64284 11. CR ( 2)Br 11 2.00000 -62.11734 12. CR ( 3)Br 11 1.99999 -10.23887 13. CR ( 4)Br 11 2.00000 -53.75052 14. CR ( 5)Br 11 2.00000 -9.05866 15. CR ( 6)Br 11 2.00000 -53.75424 16. CR ( 7)Br 11 2.00000 -9.07163 17. CR ( 8)Br 11 2.00000 -53.75057 18. CR ( 9)Br 11 2.00000 -9.05884 19. CR (10)Br 11 1.99993 -2.63420 20. CR (11)Br 11 1.99999 -2.62426 21. CR (12)Br 11 1.99997 -2.63430 22. CR (13)Br 11 1.99992 -2.63435 23. CR (14)Br 11 1.99995 -2.62773 24. CR ( 1) C 13 1.99998 -10.26547 25. CR ( 1) O 14 1.99999 -19.12361 26. LP ( 1) O 2 1.96010 -0.53108 63(v),59(v),77(r),81(v) 125(v),65(v),60(v),61(v) 27. LP ( 2) O 2 1.86163 -0.35466 64(v),60(v),61(v),127(v) 83(v) 28. LP ( 1) O 9 1.97692 -0.54891 65(v),235(v),238(v),73(v) 29. LP ( 2) O 9 1.84955 -0.34814 74(v),237(v),280(v) 30. LP ( 1)Br 11 1.99480 -0.67623 71(v),214(v),213(v) 31. LP ( 2)Br 11 1.97272 -0.29303 73(v),71(v) 32. LP ( 3)Br 11 1.93303 -0.29314 74(v),215(v) 33. LP ( 1) O 14 1.98512 -0.57019 324(v),70(v),336(v),343(v) 34. LP ( 2) O 14 1.87648 -0.27505 80(v),70(v),325(v),341(v) 35. BD ( 1) C 1- O 2 1.99172 -0.76824 65(v),126(v) 36. BD ( 1) C 1- H 17 1.99176 -0.52835 62(v) 37. BD ( 1) C 1- H 18 1.99478 -0.53099 103(v) 38. BD ( 1) C 1- H 19 1.99478 -0.53099 103(v) 39. BD ( 1) O 2- C 3 1.99071 -0.82645 73(v),82(v),66(v),63(g) 236(v) 40. BD ( 1) C 3- C 4 1.97784 -0.64703 65(g),76(v),70(v),66(g) 170(v),236(v),67(g),169(v) 104(v),62(g) 41. BD ( 2) C 3- C 4 1.70555 -0.29533 74(v),69(v),172(v),243(v) 103(v) 42. BD ( 1) C 3- C 8 1.96503 -0.64504 75(v),73(g),58(v),63(g) 67(v),148(v),213(v),104(v) 43. BD ( 1) C 4- C 5 1.97063 -0.61431 62(v),68(g),63(g),72(v) 126(v),78(v),67(g),192(v) 70(g),326(v),191(v),324(v) 44. BD ( 1) C 4- H 16 1.97596 -0.51850 68(v),65(v),169(v),125(v) 62(v),133(v),66(g),178(v) 156(g),70(v) 45. BD ( 1) C 5- C 6 1.96417 -0.61003 75(v),71(g),66(g),67(v) 214(v),70(g),324(v),72(g) 147(v),80(v),216(v),326(v) 202(g) 46. BD ( 2) C 5- C 6 1.63955 -0.26922 79(v),64(v),74(v),149(v) 329(v),215(v),217(v) 47. BD ( 1) C 5- C 13 1.98014 -0.59703 71(v),63(v),147(v),346(v) 66(g),68(g),191(v),192(v) 179(g),178(g),78(g) 48. BD ( 1) C 6- C 7 1.97859 -0.63990 76(v),68(g),70(v),169(v) 73(g),235(v),72(g),238(v) 49. BD ( 1) C 6- H 12 1.97656 -0.49511 66(v),73(v),169(v),71(g) 68(g),214(v),70(v),75(v) 213(v) 50. BD ( 1) C 7- C 8 1.97600 -0.65635 65(g),191(v),72(v),62(v) 71(g),77(v),125(v),76(g) 51. BD ( 2) C 7- C 8 1.65080 -0.29664 69(v),64(v),284(v),193(v) 257(v),132(v),195(v) 52. BD ( 1) C 7-Br 11 1.98186 -0.55370 65(v),68(v),191(v),76(v) 235(v),240(v),194(v),223(g) 72(v) 53. BD ( 1) C 8- O 9 1.99291 -0.84097 71(v),63(v),73(g),213(v) 125(v) 54. BD ( 1) O 9- H 10 1.98700 -0.71364 73(v),235(v),65(v),236(v) 55. BD ( 1) C 13- O 14 1.99559 -0.91911 170(v),66(v),70(g),169(v) 56. BD ( 2) C 13- O 14 1.98078 -0.38892 69(v) 57. BD ( 1) C 13- H 15 1.98567 -0.51430 68(v),346(v),169(v) ------ non-Lewis ---------------------------------- 58. BD*( 1) C 1- O 2 0.00897 0.24627 59. BD*( 1) C 1- H 17 0.00819 0.36376 60. BD*( 1) C 1- H 18 0.01755 0.34773 61. BD*( 1) C 1- H 19 0.01755 0.34773 62. BD*( 1) O 2- C 3 0.02755 0.32522 63. BD*( 1) C 3- C 4 0.02340 0.54993 64. BD*( 2) C 3- C 4 0.37728 -0.00268 65. BD*( 1) C 3- C 8 0.03746 0.50462 66. BD*( 1) C 4- C 5 0.01966 0.54646 67. BD*( 1) C 4- H 16 0.01623 0.40860 68. BD*( 1) C 5- C 6 0.02456 0.56020 69. BD*( 2) C 5- C 6 0.38491 0.01344 70. BD*( 1) C 5- C 13 0.05952 0.43999 71. BD*( 1) C 6- C 7 0.01939 0.56340 72. BD*( 1) C 6- H 12 0.01571 0.42757 73. BD*( 1) C 7- C 8 0.03457 0.52688 74. BD*( 2) C 7- C 8 0.43401 -0.01310 75. BD*( 1) C 7-Br 11 0.03198 0.08701 76. BD*( 1) C 8- O 9 0.01807 0.34600 77. BD*( 1) O 9- H 10 0.01377 0.38394 78. BD*( 1) C 13- O 14 0.00306 0.60898 79. BD*( 2) C 13- O 14 0.12540 0.00017 80. BD*( 1) C 13- H 15 0.06836 0.34059 81. RY ( 1) C 1 0.00240 1.27450 82. RY ( 2) C 1 0.00139 0.93327 83. RY ( 3) C 1 0.00120 1.48228 84. RY ( 4) C 1 0.00020 0.90460 85. RY ( 5) C 1 0.00019 2.30569 86. RY ( 6) C 1 0.00011 1.93183 87. RY ( 7) C 1 0.00004 1.31785 88. RY ( 8) C 1 0.00004 1.44198 89. RY ( 9) C 1 0.00001 1.70498 90. RY (10) C 1 0.00001 2.69298 91. RY (11) C 1 0.00000 1.44915 92. RY (12) C 1 0.00000 2.65571 93. RY (13) C 1 0.00000 5.68029 94. RY (14) C 1 0.00000 5.56705 95. RY (15) C 1 0.00000 1.11006 96. RY (16) C 1 0.00000 1.06990 97. RY (17) C 1 0.00000 3.36980 98. RY (18) C 1 0.00000 2.11034 99. RY (19) C 1 0.00000 5.65753 100. RY (20) C 1 0.00000 4.68674 101. RY (21) C 1 0.00000 7.93094 102. RY (22) C 1 0.00000 3.24822 103. RY ( 1) O 2 0.00496 0.52996 104. RY ( 2) O 2 0.00356 0.81328 105. RY ( 3) O 2 0.00087 1.37114 106. RY ( 4) O 2 0.00034 1.65237 107. RY ( 5) O 2 0.00023 2.29450 108. RY ( 6) O 2 0.00015 3.44490 109. RY ( 7) O 2 0.00014 1.83721 110. RY ( 8) O 2 0.00011 1.29559 111. RY ( 9) O 2 0.00006 2.49580 112. RY (10) O 2 0.00004 2.12593 113. RY (11) O 2 0.00002 1.56424 114. RY (12) O 2 0.00002 1.49985 115. RY (13) O 2 0.00001 2.60239 116. RY (14) O 2 0.00000 5.35655 117. RY (15) O 2 0.00000 6.15096 118. RY (16) O 2 0.00000 5.26136 119. RY (17) O 2 0.00000 7.42457 120. RY (18) O 2 0.00000 34.96018 121. RY (19) O 2 0.00000 6.33914 122. RY (20) O 2 0.00000 5.35310 123. RY (21) O 2 0.00000 5.17124 124. RY (22) O 2 0.00000 18.53608 125. RY ( 1) C 3 0.00560 1.48211 126. RY ( 2) C 3 0.00329 1.68344 127. RY ( 3) C 3 0.00149 1.87350 128. RY ( 4) C 3 0.00126 1.66909 129. RY ( 5) C 3 0.00094 1.33941 130. RY ( 6) C 3 0.00049 3.04360 131. RY ( 7) C 3 0.00030 2.42748 132. RY ( 8) C 3 0.00029 1.04957 133. RY ( 9) C 3 0.00026 4.27581 134. RY (10) C 3 0.00016 2.97809 135. RY (11) C 3 0.00011 3.00346 136. RY (12) C 3 0.00009 1.72559 137. RY (13) C 3 0.00007 3.12517 138. RY (14) C 3 0.00004 3.55606 139. RY (15) C 3 0.00004 2.24469 140. RY (16) C 3 0.00003 3.39375 141. RY (17) C 3 0.00002 11.14922 142. RY (18) C 3 0.00002 2.63824 143. RY (19) C 3 0.00000 4.20179 144. RY (20) C 3 0.00000 1.78958 145. RY (21) C 3 0.00000 3.58070 146. RY (22) C 3 0.00000 2.79516 147. RY ( 1) C 4 0.00425 1.50362 148. RY ( 2) C 4 0.00192 1.21524 149. RY ( 3) C 4 0.00126 0.41433 150. RY ( 4) C 4 0.00077 1.75638 151. RY ( 5) C 4 0.00045 2.98799 152. RY ( 6) C 4 0.00028 1.52561 153. RY ( 7) C 4 0.00023 2.25101 154. RY ( 8) C 4 0.00022 2.49398 155. RY ( 9) C 4 0.00017 1.08515 156. RY (10) C 4 0.00012 5.71984 157. RY (11) C 4 0.00009 2.24597 158. RY (12) C 4 0.00004 2.27468 159. RY (13) C 4 0.00003 5.41588 160. RY (14) C 4 0.00002 0.84020 161. RY (15) C 4 0.00001 5.34695 162. RY (16) C 4 0.00001 2.34773 163. RY (17) C 4 0.00001 3.50903 164. RY (18) C 4 0.00000 5.23050 165. RY (19) C 4 0.00000 5.44827 166. RY (20) C 4 0.00000 4.71798 167. RY (21) C 4 0.00000 3.11291 168. RY (22) C 4 0.00000 2.94641 169. RY ( 1) C 5 0.00687 1.34905 170. RY ( 2) C 5 0.00342 1.59295 171. RY ( 3) C 5 0.00087 1.27319 172. RY ( 4) C 5 0.00077 1.25070 173. RY ( 5) C 5 0.00054 1.69013 174. RY ( 6) C 5 0.00040 3.66003 175. RY ( 7) C 5 0.00036 1.54144 176. RY ( 8) C 5 0.00034 3.30923 177. RY ( 9) C 5 0.00020 2.86446 178. RY (10) C 5 0.00017 4.52821 179. RY (11) C 5 0.00010 4.43668 180. RY (12) C 5 0.00006 3.45573 181. RY (13) C 5 0.00004 1.99547 182. RY (14) C 5 0.00002 2.28712 183. RY (15) C 5 0.00001 3.31851 184. RY (16) C 5 0.00001 4.21128 185. RY (17) C 5 0.00000 3.46412 186. RY (18) C 5 0.00001 1.86251 187. RY (19) C 5 0.00000 7.56919 188. RY (20) C 5 0.00000 8.39410 189. RY (21) C 5 0.00000 1.47736 190. RY (22) C 5 0.00000 2.82217 191. RY ( 1) C 6 0.00606 1.18994 192. RY ( 2) C 6 0.00423 0.91981 193. RY ( 3) C 6 0.00097 0.47471 194. RY ( 4) C 6 0.00057 2.45767 195. RY ( 5) C 6 0.00055 2.33573 196. RY ( 6) C 6 0.00051 1.50188 197. RY ( 7) C 6 0.00028 3.66968 198. RY ( 8) C 6 0.00028 0.99005 199. RY ( 9) C 6 0.00026 3.59081 200. RY (10) C 6 0.00015 2.02787 201. RY (11) C 6 0.00005 3.46851 202. RY (12) C 6 0.00003 7.13501 203. RY (13) C 6 0.00002 2.22271 204. RY (14) C 6 0.00002 1.29505 205. RY (15) C 6 0.00001 3.33747 206. RY (16) C 6 0.00000 1.19935 207. RY (17) C 6 0.00000 4.69312 208. RY (18) C 6 0.00000 2.93381 209. RY (19) C 6 0.00000 3.19504 210. RY (20) C 6 0.00000 5.77680 211. RY (21) C 6 0.00000 5.27312 212. RY (22) C 6 0.00000 3.22870 213. RY ( 1) C 7 0.00639 0.94511 214. RY ( 2) C 7 0.00511 0.94046 215. RY ( 3) C 7 0.00268 0.84922 216. RY ( 4) C 7 0.00075 2.33398 217. RY ( 5) C 7 0.00073 1.65667 218. RY ( 6) C 7 0.00055 1.60786 219. RY ( 7) C 7 0.00031 0.83558 220. RY ( 8) C 7 0.00021 3.63551 221. RY ( 9) C 7 0.00016 3.09873 222. RY (10) C 7 0.00009 2.17638 223. RY (11) C 7 0.00008 5.68589 224. RY (12) C 7 0.00004 1.57149 225. RY (13) C 7 0.00003 1.33023 226. RY (14) C 7 0.00002 3.42899 227. RY (15) C 7 0.00001 4.50134 228. RY (16) C 7 0.00001 2.15896 229. RY (17) C 7 0.00001 2.68407 230. RY (18) C 7 0.00001 7.83108 231. RY (19) C 7 0.00001 6.26255 232. RY (20) C 7 0.00000 6.34191 233. RY (21) C 7 0.00000 3.02480 234. RY (22) C 7 0.00000 2.27538 235. RY ( 1) C 8 0.00696 1.11527 236. RY ( 2) C 8 0.00332 1.36770 237. RY ( 3) C 8 0.00233 1.55153 238. RY ( 4) C 8 0.00150 2.07807 239. RY ( 5) C 8 0.00077 1.51904 240. RY ( 6) C 8 0.00074 2.34685 241. RY ( 7) C 8 0.00062 1.67263 242. RY ( 8) C 8 0.00047 5.02943 243. RY ( 9) C 8 0.00034 1.03185 244. RY (10) C 8 0.00023 5.28224 245. RY (11) C 8 0.00017 2.57655 246. RY (12) C 8 0.00007 2.53675 247. RY (13) C 8 0.00007 3.11314 248. RY (14) C 8 0.00003 1.51095 249. RY (15) C 8 0.00002 1.83506 250. RY (16) C 8 0.00002 3.43939 251. RY (17) C 8 0.00001 9.03943 252. RY (18) C 8 0.00001 1.92245 253. RY (19) C 8 0.00000 1.88958 254. RY (20) C 8 0.00000 3.68775 255. RY (21) C 8 0.00000 4.41560 256. RY (22) C 8 0.00000 2.57882 257. RY ( 1) O 9 0.00299 0.52013 258. RY ( 2) O 9 0.00173 0.77925 259. RY ( 3) O 9 0.00043 0.71808 260. RY ( 4) O 9 0.00018 1.58177 261. RY ( 5) O 9 0.00011 3.85445 262. RY ( 6) O 9 0.00008 1.84196 263. RY ( 7) O 9 0.00007 2.02541 264. RY ( 8) O 9 0.00007 1.58253 265. RY ( 9) O 9 0.00002 2.44165 266. RY (10) O 9 0.00002 1.37910 267. RY (11) O 9 0.00002 2.46267 268. RY (12) O 9 0.00001 2.49986 269. RY (13) O 9 0.00000 4.18436 270. RY (14) O 9 0.00000 5.98915 271. RY (15) O 9 0.00000 5.31849 272. RY (16) O 9 0.00000 7.09757 273. RY (17) O 9 0.00000 3.40362 274. RY (18) O 9 0.00000 4.83561 275. RY (19) O 9 0.00000 43.98885 276. RY (20) O 9 0.00000 6.28736 277. RY (21) O 9 0.00000 6.72519 278. RY (22) O 9 0.00000 7.81601 279. RY ( 1) H 10 0.00124 1.70139 280. RY ( 2) H 10 0.00090 1.75388 281. RY ( 3) H 10 0.00035 2.05165 282. RY ( 4) H 10 0.00018 2.09055 283. RY ( 5) H 10 0.00001 2.37156 284. RY ( 1)Br 11 0.00318 0.52362 285. RY ( 2)Br 11 0.00114 0.80679 286. RY ( 3)Br 11 0.00069 0.70039 287. RY ( 4)Br 11 0.00019 0.67458 288. RY ( 5)Br 11 0.00013 0.40848 289. RY ( 6)Br 11 0.00005 1.41301 290. RY ( 7)Br 11 0.00004 2.26323 291. RY ( 8)Br 11 0.00004 1.62870 292. RY ( 9)Br 11 0.00004 0.63879 293. RY (10)Br 11 0.00002 0.60168 294. RY (11)Br 11 0.00001 3.82913 295. RY (12)Br 11 0.00001 1.85131 296. RY (13)Br 11 0.00001 1.10835 297. RY (14)Br 11 0.00001 1.83245 298. RY (15)Br 11 0.00001 2.51265 299. RY (16)Br 11 0.00000 2.77847 300. RY (17)Br 11 0.00000 3.95830 301. RY (18)Br 11 0.00000 2.39262 302. RY (19)Br 11 0.00000 3.31308 303. RY (20)Br 11 0.00000 4.95607 304. RY (21)Br 11 0.00000 9.08420 305. RY (22)Br 11 0.00000 260.66561 306. RY (23)Br 11 0.00000 66.94250 307. RY (24)Br 11 0.00000 6.95974 308. RY (25)Br 11 0.00000 287.63553 309. RY (26)Br 11 0.00000 6.26796 310. RY (27)Br 11 0.00000 5.96817 311. RY (28)Br 11 0.00000 9.12446 312. RY (29)Br 11 0.00000 3.53792 313. RY (30)Br 11 0.00000 5.40937 314. RY (31)Br 11 0.00000 285.39032 315. RY (32)Br 11 0.00000 967.50739 316. RY (33)Br 11 0.00000 9.17654 317. RY (34)Br 11 0.00000 3.78616 318. RY (35)Br 11 0.00000 56.19808 319. RY ( 1) H 12 0.00165 0.79749 320. RY ( 2) H 12 0.00036 2.63361 321. RY ( 3) H 12 0.00012 1.80525 322. RY ( 4) H 12 0.00006 2.19794 323. RY ( 5) H 12 0.00005 2.26130 324. RY ( 1) C 13 0.01145 1.11597 325. RY ( 2) C 13 0.00427 1.80711 326. RY ( 3) C 13 0.00201 1.30269 327. RY ( 4) C 13 0.00144 1.71520 328. RY ( 5) C 13 0.00028 2.33255 329. RY ( 6) C 13 0.00022 0.58643 330. RY ( 7) C 13 0.00022 3.43881 331. RY ( 8) C 13 0.00013 2.01597 332. RY ( 9) C 13 0.00007 1.04535 333. RY (10) C 13 0.00002 1.97169 334. RY (11) C 13 0.00001 4.86775 335. RY (12) C 13 0.00001 5.28301 336. RY (13) C 13 0.00000 2.41506 337. RY (14) C 13 0.00001 7.39978 338. RY (15) C 13 0.00000 0.43536 339. RY (16) C 13 0.00000 3.61779 340. RY (17) C 13 0.00000 3.08093 341. RY (18) C 13 0.00000 1.55889 342. RY (19) C 13 0.00000 2.62690 343. RY (20) C 13 0.00000 3.95427 344. RY (21) C 13 0.00000 3.16695 345. RY (22) C 13 0.00000 2.68128 346. RY ( 1) O 14 0.00404 0.79460 347. RY ( 2) O 14 0.00079 0.63100 348. RY ( 3) O 14 0.00058 1.16871 349. RY ( 4) O 14 0.00006 2.46509 350. RY ( 5) O 14 0.00002 1.74726 351. RY ( 6) O 14 0.00002 1.23665 352. RY ( 7) O 14 0.00001 1.65967 353. RY ( 8) O 14 0.00001 2.18150 354. RY ( 9) O 14 0.00000 3.44918 355. RY (10) O 14 0.00000 1.34406 356. RY (11) O 14 0.00000 2.20128 357. RY (12) O 14 0.00000 5.23808 358. RY (13) O 14 0.00000 4.91339 359. RY (14) O 14 0.00000 4.10626 360. RY (15) O 14 0.00000 2.11897 361. RY (16) O 14 0.00000 7.85155 362. RY (17) O 14 0.00000 6.64853 363. RY (18) O 14 0.00000 2.01194 364. RY (19) O 14 0.00000 6.72001 365. RY (20) O 14 0.00000 34.93260 366. RY (21) O 14 0.00000 16.41425 367. RY (22) O 14 0.00000 7.12980 368. RY ( 1) H 15 0.00284 0.53140 369. RY ( 2) H 15 0.00013 2.58147 370. RY ( 3) H 15 0.00007 1.73551 371. RY ( 4) H 15 0.00007 2.17975 372. RY ( 5) H 15 0.00004 2.28624 373. RY ( 1) H 16 0.00168 0.83373 374. RY ( 2) H 16 0.00029 2.53089 375. RY ( 3) H 16 0.00020 1.80193 376. RY ( 4) H 16 0.00005 2.27679 377. RY ( 5) H 16 0.00003 2.25922 378. RY ( 1) H 17 0.00028 0.52608 379. RY ( 2) H 17 0.00006 1.81294 380. RY ( 3) H 17 0.00006 2.25496 381. RY ( 4) H 17 0.00002 2.35068 382. RY ( 5) H 17 0.00000 2.17939 383. RY ( 1) H 18 0.00133 0.43028 384. RY ( 2) H 18 0.00009 2.05450 385. RY ( 3) H 18 0.00007 2.23581 386. RY ( 4) H 18 0.00004 2.24799 387. RY ( 5) H 18 0.00002 2.18704 388. RY ( 1) H 19 0.00133 0.43028 389. RY ( 2) H 19 0.00009 2.05450 390. RY ( 3) H 19 0.00007 2.23581 391. RY ( 4) H 19 0.00004 2.24799 392. RY ( 5) H 19 0.00002 2.18704 ------------------------------- Total Lewis 112.05837 ( 98.2968%) Valence non-Lewis 1.78717 ( 1.5677%) Rydberg non-Lewis 0.15445 ( 0.1355%) ------------------------------- Total unit 1 114.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 9 2 11 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 80 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 56 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.57 above minimum (rhomin=1.94163) Initial loops searched 280 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 3.05 kcal/mol for reference 3 Delocalization list threshold set to 1.17 kcal/mol for reference 4 Delocalization list threshold set to 1.17 kcal/mol for reference 5 Delocalization list threshold set to 21.24 kcal/mol for reference 6 Delocalization list threshold set to 2.81 kcal/mol for reference 7 Reference 1: rho*=2.01463, f(w)=0.96790 converged after 150 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=1.94163, f(w)=0.96594 converged after 129 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.40712, f(w)=0.90477 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.47158, f(w)=0.84139 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.32803, f(w)=0.84453 converged after 114 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.48378, f(w)=0.88824 converged after 124 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=2.34023, f(w)=0.92167 converged after 115 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03797, F(W)=0.22177 converged after 213 iterations 5 reference structures have low weight (<35.0% of 10.1%); discarded Delocalization list threshold set to 1.18 kcal/mol for reference 8 Delocalization list threshold set to 1.07 kcal/mol for reference 9 Reference 8: rho*=2.67629, f(w)=0.79366 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 9: rho*=2.67879, f(w)=0.88142 converged after 111 iterations low weight, neglected in multi-reference treatment 2 reference structures have low weight (<35.0% of 10.1%); discarded Delocalization list threshold set to 1.17 kcal/mol for reference 3 Delocalization list threshold set to 3.05 kcal/mol for reference 4 Delocalization list threshold set to 2.81 kcal/mol for reference 5 Reference 3: rho*=2.47158, f(w)=0.84145 converged after 110 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.40712, f(w)=0.90436 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.34023, f(w)=0.92205 converged after 112 iterations low weight, neglected in multi-reference treatment 3 reference structures have low weight (<35.0% of 10.1%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.48763 2.01463 0.05150 0.96790 0.97867 0.97867 2 0.51237 1.94163 0.04851 0.96594 0.97739 0.97739 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. Br 0 0 0 0 0 0 1 0 0 0 3 0 0 0 0 0 0 12. H 0 0 0 0 0 1 0 0 0 0 0 0 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. Br 0 0 12. H 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* 16.61 2* 15.85 ( 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 6.58 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 4 4.69 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 5 4.52 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 6 (2) 4.25 ( 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 3.94 ( C 7- C 8), C 8- O 9, C 7, ( O 9) 8 3.34 ( C 5- C 6), C 5- C 13, ( C 13- O 14), O 14 9 (2) 3.32 ( 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 2.49 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) 1.98 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 7- C 8), C 7-Br 11, C 6, (Br 11) 13 (2) 1.93 ( C 7- C 8), C 7-Br 11, C 8, (Br 11) 14 1.86 C 13- O 14, ( C 13- H 15), ( O 14), H 15 15 1.78 ( 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) 1.51 ( C 5- C 13), C 13- O 14, C 5, ( O 14) 17 (2) 1.44 ( 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 1.39 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 19 0.97 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 20 0.57 ( C 5- C 6), C 6- C 7, ( C 7-Br 11), Br 11 21 0.54 ( 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-Br 11), Br 11 22 0.52 ( C 3- C 8), C 8- O 9, C 3, ( O 9) 23 0.50 C 1- O 2, ( C 1- H 18), ( O 2), H 18 24 0.50 C 1- O 2, ( C 1- H 19), ( O 2), H 19 25 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 26 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 27 0.42 ( 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 28 0.41 ( C 5- C 6), C 5- C 13, ( C 13- O 14), C 6 29 0.40 ( O 2- C 3), C 3- C 4, ( C 4- H 16), O 2 30 0.39 ( C 6- C 7), C 7-Br 11, C 6, (Br 11) 31 0.38 ( 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 3- C 8), C 7- C 8, ( C 7-Br 11), Br 11 33 0.32 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7-Br 11), Br 11 34 0.31 ( C 4- C 5), C 5- C 6, ( C 6- H 12), C 4 35 0.31 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 36 0.30 ( C 5- C 6), C 5- C 13, ( C 13- H 15), C 6 37 0.29 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 4 38 0.29 ( 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 39 0.28 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 40 0.28 C 1- O 2, ( C 1- H 17), ( O 2), H 17 41 0.28 ( 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 42 0.27 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 43 0.25 ( C 7- C 8), C 8- O 9, ( O 9- H 10), C 7 44 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 45 0.23 ( 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 7-Br 11, C 8, (Br 11) 46 0.22 ( C 4- C 5), ( C 4- H 16), C 4, H 16 47 0.22 C 6- C 7, ( C 6- H 12), ( C 7- C 8), C 8 48 0.21 ( C 3- C 4), C 3- C 8, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, H 16 49 0.21 ( C 3- C 4), C 4- C 5, ( C 5- C 13), C 3 50 0.21 ( 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- H 12), ( C 7- C 8), ( C 7- C 8), C 8 51 0.21 ( C 6- C 7), ( C 6- H 12), C 6, H 12 52 0.20 ( 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 53 0.20 ( C 3- C 4), C 3- C 8, ( C 8- O 9), O 9 54 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 6- H 12), ( C 7- C 8), C 6, H 12 55 0.18 ( 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 56 0.17 O 2- H 10, ( O 9- H 10), ( O 2), O 9 57 0.17 ( O 2- C 3), C 3- C 8, ( C 7- C 8), C 7 58 0.16 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 59 0.16 O 2- O 9, ( O 9- H 10), ( O 2), H 10 60 0.16 ( O 2- C 3), C 3- C 8, ( C 7- C 8), O 2 61 0.16 C 7- C 8, ( C 7-Br 11), ( C 8- O 9), O 9 62 0.16 ( 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 63 0.15 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 64 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7-Br 11), ( C 8- O 9), O 9 65 0.15 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 66 0.15 ( C 4- C 5), C 5- C 13, ( C 13- O 14), O 14 67 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), O 2 68 0.14 ( 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 69 0.14 C 4- C 5, ( C 4- H 16), ( C 5- C 6), H 16 70 0.13 C 1- O 2, ( C 1- H 17), ( O 2- C 3), C 3 71 0.13 ( 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 72 0.13 C 6- C 7, ( C 6- H 12), ( C 7- C 8), H 12 73 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 74 0.13 C 3- C 4, ( C 3- C 8), ( C 4- H 16), H 16 75 0.12 ( C 5- C 6), C 6- C 7, ( C 7-Br 11), 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- H 12), ( C 7- C 8), ( C 7- C 8), H 12 77 0.12 ( C 3- C 4), ( C 4- C 5), C 4, C 5 78 0.12 C 4- C 5, ( C 4- H 16), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 16 79 0.12 ( C 3- C 4), ( C 3- C 8), C 3, C 8 80 0.12 ( 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 81 0.11 ( 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-Br 11), C 5 82 0.11 ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 8 83 0.11 ( C 3- C 8), C 7- C 8, ( C 7-Br 11), C 3 84 0.11 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7-Br 11), C 3 85 0.11 ( C 6- C 7), C 7- C 8, ( C 8- O 9), O 9 86 0.10 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- O 9), O 9 87-143 2.92 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0060 1.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0186 1.9244 1.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 c 0.6090 --- 0.6364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4096 --- 0.4108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 3. C t 0.0000 1.0472 0.0716 1.4499 0.0000 0.0000 0.0000 1.3712 0.0000 c 0.0000 0.6364 --- 1.3868 0.0000 0.0000 0.0000 1.3110 0.0000 i 0.0000 0.4108 --- 0.0631 0.0000 0.0000 0.0000 0.0602 0.0000 4. C t 0.0000 0.0000 1.4499 0.0994 1.4049 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3868 --- 1.3572 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0631 --- 0.0477 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4049 0.1066 1.4207 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3572 --- 1.3305 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0477 --- 0.0902 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4207 0.0930 1.4491 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3305 --- 1.3474 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0902 --- 0.1017 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4491 0.0661 1.4044 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3474 --- 1.2998 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1017 --- 0.1047 0.0000 8. C t 0.0000 0.0000 1.3712 0.0000 0.0000 0.0000 1.4044 0.0617 1.0811 c 0.0000 0.0000 1.3110 0.0000 0.0000 0.0000 1.2998 --- 0.6730 i 0.0000 0.0000 0.0602 0.0000 0.0000 0.0000 0.1047 --- 0.4080 9. O t 0.0000 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 1.0811 1.9268 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6730 --- i 0.0000 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.4080 --- 10. H t 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4863 i 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5007 11. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0202 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9644 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0558 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9803 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7365 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2439 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 1.0420 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9093 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1327 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 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7644 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2155 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1972 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 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1854 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 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1854 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 0.9919 0.9903 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7946 0.8049 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1972 0.1854 2. O t 0.0034 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 0.0034 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 0.9799 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7644 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2155 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0420 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9093 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1327 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 1.0202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0558 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 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.5007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0048 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. Br t 0.0000 2.9722 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. H t 0.0000 0.0000 0.0094 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 0.0024 1.9892 0.9578 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 1.3026 0.8235 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.6866 0.1343 0.0000 0.0000 0.0000 14. O t 0.0000 0.0000 0.0000 1.9892 2.0021 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3026 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.6866 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9578 0.0000 0.0364 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.8235 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1343 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 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 0.8049 i 0.1854 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. Br t 0.0000 c 0.0000 i 0.0000 12. H 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 3.9911 3.0134 0.9777 2. O 2.0724 1.2454 0.8270 3. C 3.8684 3.3342 0.5342 4. C 3.8347 3.5084 0.3263 5. C 3.8677 3.5970 0.2706 6. C 3.8501 3.4144 0.4357 7. C 3.8737 3.6116 0.2621 8. C 3.8567 3.2838 0.5729 9. O 2.0712 1.1593 0.9119 10. H 0.9903 0.4863 0.5041 11. Br 1.0202 0.9644 0.0558 12. H 0.9803 0.7365 0.2439 13. C 3.9891 3.0354 0.9537 14. O 1.9892 1.3026 0.6866 15. H 0.9578 0.8235 0.1343 16. H 0.9799 0.7644 0.2155 17. H 0.9919 0.7946 0.1972 18. H 0.9903 0.8049 0.1854 19. H 0.9903 0.8049 0.1854 $NRTSTR STR ! Wgt = 16.61% LONE 2 2 9 2 11 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 = 15.85% LONE 2 2 9 2 11 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-13362/153780/Gau-28086.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 3-​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= -3109.02552829 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-1\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\\3-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde \\0,1\C\O,1,1.425123353\C,2,1.368573598,1,118.2786763\C,3,1.381869017, 2,126.2816412,1,0.,0\C,4,1.401510075,3,119.6464404,2,180.,0\C,5,1.3936 29266,4,120.3294428,3,0.,0\C,6,1.383344325,5,119.7263925,4,0.,0\C,3,1. 409234478,4,120.360647,5,0.,0\O,8,1.347934348,3,119.9794703,4,180.,0\H ,9,0.9690449,8,108.0033195,3,0.,0\Br,7,1.906720658,6,120.2009446,5,180 .,0\H,6,1.081323408,7,121.0814204,8,180.,0\C,5,1.474065207,6,120.48980 43,7,180.,0\O,13,1.210183001,5,125.2214979,6,0.,0\H,13,1.111072197,5,1 14.4235416,6,180.,0\H,4,1.082402538,5,119.3341986,6,180.,0\H,1,1.08719 3711,2,105.9291863,3,180.,0\H,1,1.09299817,2,110.8862125,3,-61.1875716 3,0\H,1,1.09299817,2,110.8862125,3,61.18757163,0\\Version=EM64L-G09Rev D.01\State=1-A'\HF=-3109.0255283\RMSD=4.262e-09\Dipole=-1.6812848,0.,- 1.7640912\Quadrupole=-8.253017,-1.5289399,9.7819568,0.,7.2232344,0.\PG =CS [SG(C8H5Br1O3),X(H2)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 45 minutes 57.2 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 17 20:24:40 2017.