Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269294/Gau-35670.inp" -scrdir="/scratch/webmo-1704971/269294/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 35672. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Methanol) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,70=2201,72=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------ C7H6O benzadehyde (MeOH) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39665 B2 1.39223 B3 1.38971 B4 1.39811 B5 1.3857 B6 1.08282 B7 1.47225 B8 1.21705 B9 1.10648 B10 1.08458 B11 1.08286 B12 1.08343 B13 1.08312 A1 120.41525 A2 119.68381 A3 120.16234 A4 119.98367 A5 120.93114 A6 121.18632 A7 125.11995 A8 114.76283 A9 119.56823 A10 120.15626 A11 119.76205 A12 119.9344 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.396645 3 6 0 1.200629 0.000000 2.101480 4 6 0 2.405350 0.000000 1.408708 5 6 0 2.411729 0.000000 0.010610 6 6 0 1.200248 0.000000 -0.692508 7 1 0 1.218154 0.000000 -1.775181 8 6 0 3.703307 0.000000 -0.696031 9 8 0 3.839736 0.000000 -1.905415 10 1 0 4.592146 0.000000 -0.037040 11 1 0 3.346237 0.000000 1.948205 12 1 0 1.195803 0.000000 3.184329 13 1 0 -0.940523 0.000000 1.934461 14 1 0 -0.938625 0.000000 -0.540483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 2.420274 1.392229 0.000000 4 C 2.787502 2.405380 1.389707 0.000000 5 C 2.411752 2.781642 2.416299 1.398113 0.000000 6 C 1.385700 2.409389 2.793988 2.422267 1.400735 7 H 2.152944 3.397703 3.876701 3.398027 2.147946 8 C 3.768149 4.253678 3.753594 2.472776 1.472249 9 O 4.286511 5.064304 4.797926 3.611215 2.389635 10 H 4.592296 4.810744 4.009446 2.621500 2.180938 11 H 3.872054 3.391389 2.151076 1.084585 2.151181 12 H 3.401455 2.150758 1.082860 2.148449 3.398672 13 H 2.150982 1.083434 2.147656 3.386928 3.865074 14 H 1.083115 2.152553 3.399467 3.870597 3.395376 6 7 8 9 10 6 C 0.000000 7 H 1.082822 0.000000 8 C 2.503061 2.709346 0.000000 9 O 2.904830 2.624815 1.217055 0.000000 10 H 3.454650 3.795387 1.106482 2.014186 0.000000 11 H 3.402739 4.288630 2.668236 3.885091 2.343820 12 H 3.876840 4.959561 4.620040 5.735493 4.681065 13 H 3.388785 4.292008 5.337101 6.131519 5.873435 14 H 2.144269 2.485191 4.644538 4.969484 5.553637 11 12 13 14 11 H 0.000000 12 H 2.480396 0.000000 13 H 4.286782 2.475088 0.000000 14 H 4.955160 4.293019 2.474945 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768483 -1.715335 0.000000 2 6 0 0.557309 -2.154535 0.000000 3 6 0 1.603944 -1.236464 0.000000 4 6 0 1.325164 0.124994 -0.000000 5 6 0 -0.000000 0.570706 -0.000000 6 6 0 -1.048419 -0.358206 0.000000 7 1 0 -2.070536 -0.000744 0.000000 8 6 0 -0.264632 2.018976 -0.000000 9 8 0 -1.369759 2.528796 -0.000000 10 1 0 0.640438 2.655491 -0.000000 11 1 0 2.133170 0.848493 -0.000000 12 1 0 2.630341 -1.581566 0.000000 13 1 0 0.772076 -3.216469 0.000000 14 1 0 -1.576713 -2.436378 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2601327 1.5651735 1.2062492 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 198 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 182 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.3371775432 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.768483 -1.715335 0.000000 2 C 2 1.9255 1.100 0.557309 -2.154535 0.000000 3 C 3 1.9255 1.100 1.603944 -1.236464 0.000000 4 C 4 1.9255 1.100 1.325164 0.124994 -0.000000 5 C 5 1.9255 1.100 -0.000000 0.570706 -0.000000 6 C 6 1.9255 1.100 -1.048419 -0.358206 0.000000 7 H 7 1.4430 1.100 -2.070536 -0.000744 0.000000 8 C 8 1.9255 1.100 -0.264632 2.018976 -0.000000 9 O 9 1.7500 1.100 -1.369759 2.528796 -0.000000 10 H 10 1.4430 1.100 0.640438 2.655491 -0.000000 11 H 11 1.4430 1.100 2.133170 0.848493 -0.000000 12 H 12 1.4430 1.100 2.630341 -1.581566 0.000000 13 H 13 1.4430 1.100 0.772076 -3.216469 0.000000 14 H 14 1.4430 1.100 -1.576713 -2.436378 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 252 RedAO= T EigKep= 3.28D-06 NBF= 182 70 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 182 70 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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') 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') 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. Inv3: Mode=1 IEnd= 4907523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1042 817. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1181 628. Error on total polarization charges = 0.01368 SCF Done: E(RB3LYP) = -345.685017588 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0041 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13257 -10.26988 -10.19619 -10.19551 -10.19399 Alpha occ. eigenvalues -- -10.19292 -10.18924 -10.18919 -1.05970 -0.87929 Alpha occ. eigenvalues -- -0.78211 -0.76762 -0.66395 -0.62634 -0.58402 Alpha occ. eigenvalues -- -0.53346 -0.49536 -0.47400 -0.45025 -0.44494 Alpha occ. eigenvalues -- -0.43967 -0.42269 -0.37831 -0.37610 -0.36184 Alpha occ. eigenvalues -- -0.27759 -0.27649 -0.27520 Alpha virt. eigenvalues -- -0.08186 -0.03025 0.00519 0.01481 0.02059 Alpha virt. eigenvalues -- 0.02452 0.04423 0.04463 0.04892 0.05336 Alpha virt. eigenvalues -- 0.07602 0.07627 0.07870 0.08536 0.10308 Alpha virt. eigenvalues -- 0.12120 0.13170 0.13212 0.13487 0.13763 Alpha virt. eigenvalues -- 0.14044 0.15381 0.15699 0.16474 0.17921 Alpha virt. eigenvalues -- 0.18271 0.19349 0.19532 0.20235 0.20927 Alpha virt. eigenvalues -- 0.21188 0.22400 0.22580 0.23039 0.23498 Alpha virt. eigenvalues -- 0.25177 0.25523 0.26157 0.26842 0.27998 Alpha virt. eigenvalues -- 0.29047 0.30461 0.30618 0.31625 0.32448 Alpha virt. eigenvalues -- 0.35132 0.38684 0.41846 0.44307 0.45282 Alpha virt. eigenvalues -- 0.48336 0.48817 0.50776 0.51233 0.51303 Alpha virt. eigenvalues -- 0.51930 0.52039 0.52489 0.52631 0.55759 Alpha virt. eigenvalues -- 0.57578 0.58650 0.60148 0.61205 0.62858 Alpha virt. eigenvalues -- 0.63473 0.63892 0.64338 0.66974 0.67182 Alpha virt. eigenvalues -- 0.68286 0.69592 0.71601 0.71964 0.74802 Alpha virt. eigenvalues -- 0.76059 0.76662 0.76898 0.78940 0.79867 Alpha virt. eigenvalues -- 0.80110 0.81497 0.82485 0.82802 0.83021 Alpha virt. eigenvalues -- 0.87061 0.89996 0.90819 0.94498 1.00175 Alpha virt. eigenvalues -- 1.02174 1.02279 1.04657 1.06798 1.11092 Alpha virt. eigenvalues -- 1.12083 1.13784 1.15696 1.17328 1.21021 Alpha virt. eigenvalues -- 1.22468 1.24434 1.24894 1.26420 1.30479 Alpha virt. eigenvalues -- 1.30840 1.31808 1.32000 1.33052 1.36583 Alpha virt. eigenvalues -- 1.43900 1.44968 1.48156 1.49608 1.52507 Alpha virt. eigenvalues -- 1.53651 1.55474 1.59052 1.60396 1.61846 Alpha virt. eigenvalues -- 1.65177 1.67210 1.71371 1.74302 1.76995 Alpha virt. eigenvalues -- 1.78190 1.85717 1.90699 1.93087 1.95857 Alpha virt. eigenvalues -- 2.05882 2.06154 2.12140 2.16699 2.22365 Alpha virt. eigenvalues -- 2.31750 2.32138 2.35550 2.47379 2.52575 Alpha virt. eigenvalues -- 2.58467 2.62281 2.64851 2.66411 2.68004 Alpha virt. eigenvalues -- 2.71674 2.72451 2.73151 2.74995 2.76341 Alpha virt. eigenvalues -- 2.82336 2.82794 2.83196 2.86678 2.87383 Alpha virt. eigenvalues -- 2.89473 2.96446 3.06789 3.06962 3.09517 Alpha virt. eigenvalues -- 3.10662 3.11531 3.13724 3.15226 3.25252 Alpha virt. eigenvalues -- 3.26194 3.27356 3.27770 3.28771 3.31172 Alpha virt. eigenvalues -- 3.31269 3.35022 3.37450 3.41044 3.42059 Alpha virt. eigenvalues -- 3.45065 3.45457 3.46969 3.53234 3.55114 Alpha virt. eigenvalues -- 3.56262 3.56759 3.57727 3.60488 3.60901 Alpha virt. eigenvalues -- 3.61491 3.67257 3.71001 3.73423 3.75081 Alpha virt. eigenvalues -- 3.75654 3.82892 3.85496 3.89398 3.89830 Alpha virt. eigenvalues -- 3.92041 3.93689 3.96014 4.01797 4.06215 Alpha virt. eigenvalues -- 4.10356 4.18548 4.52266 4.56573 4.65383 Alpha virt. eigenvalues -- 4.80442 4.90012 5.02457 5.21795 5.28592 Alpha virt. eigenvalues -- 6.02111 6.77907 6.84484 6.99887 7.20357 Alpha virt. eigenvalues -- 7.23229 23.66857 23.94119 23.99509 24.04227 Alpha virt. eigenvalues -- 24.10003 24.12875 24.15197 49.97788 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13257 -10.26988 -10.19619 -10.19551 -10.19399 1 1 C 1S 0.00000 -0.00002 -0.00050 0.00238 0.03331 2 2S -0.00001 0.00001 -0.00022 0.00195 0.02748 3 2PX -0.00004 0.00012 0.00006 0.00002 0.00069 4 2PY 0.00002 0.00010 0.00021 0.00023 -0.00031 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00009 0.00003 -0.00224 0.00020 0.00192 7 3PX 0.00019 -0.00064 -0.00070 -0.00009 -0.00233 8 3PY -0.00010 -0.00051 -0.00195 -0.00136 0.00124 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00175 0.00357 -0.00454 0.00269 0.00508 11 4PX -0.00033 0.00061 -0.00008 0.00056 0.00091 12 4PY 0.00011 0.00038 -0.00208 -0.00281 0.00568 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.01660 0.02818 0.03488 -0.00458 -0.00625 15 5PX -0.00369 0.00129 0.00339 -0.00508 0.00093 16 5PY -0.00133 0.00423 0.00345 0.00295 -0.00082 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00006 0.00009 0.00012 -0.00004 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00003 0.00008 0.00004 0.00009 -0.00010 22 6D-2 0.00001 -0.00001 0.00011 0.00004 -0.00000 23 7D 0 -0.00002 -0.00027 -0.00006 -0.00093 0.00093 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00008 0.00003 0.00094 0.00194 -0.00330 27 7D-2 0.00010 -0.00228 0.00032 -0.00192 0.00317 28 2 C 1S 0.00000 -0.00000 -0.00025 -0.00610 0.56081 29 2S -0.00001 -0.00000 -0.00008 -0.00490 0.46148 30 2PX 0.00003 0.00001 0.00010 -0.00011 0.00001 31 2PY 0.00000 -0.00004 0.00023 -0.00001 -0.00011 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00013 0.00001 -0.00143 -0.00148 0.02225 34 3PX -0.00015 -0.00002 -0.00061 0.00072 -0.00017 35 3PY -0.00001 0.00020 -0.00186 -0.00026 0.00125 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00178 -0.00619 -0.00263 -0.00394 -0.00775 38 4PX 0.00001 0.00051 -0.00179 0.00151 0.00138 39 4PY -0.00144 -0.00276 -0.00221 0.00141 -0.00593 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00803 -0.01816 -0.01056 0.01745 0.00494 42 5PX -0.00269 0.00215 0.00627 -0.00321 -0.00214 43 5PY 0.00124 -0.00406 -0.00244 0.00207 0.00321 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00000 -0.00005 0.00013 -0.00004 -0.00105 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00001 0.00000 -0.00009 -0.00002 0.00000 49 6D-2 0.00003 0.00001 -0.00004 -0.00000 0.00001 50 7D 0 0.00010 0.00046 -0.00059 0.00070 0.00009 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00019 -0.00143 0.00093 -0.00178 0.00050 54 7D-2 -0.00007 -0.00064 -0.00146 0.00060 0.00031 55 3 C 1S -0.00000 -0.00002 0.02062 -0.01294 0.03327 56 2S 0.00000 0.00001 0.01706 -0.01060 0.02746 57 2PX -0.00000 -0.00013 -0.00015 -0.00011 -0.00052 58 2PY -0.00005 0.00003 0.00069 -0.00017 -0.00057 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00009 -0.00009 0.00098 -0.00176 0.00186 61 3PX -0.00001 0.00070 0.00076 0.00111 0.00175 62 3PY 0.00028 -0.00023 -0.00267 -0.00015 0.00216 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00671 0.00526 0.00317 -0.00195 0.00448 65 4PX -0.00183 -0.00144 -0.00372 0.00412 -0.00271 66 4PY 0.00251 0.00101 -0.00298 -0.00138 0.00494 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00610 0.04870 0.00868 0.01646 -0.00752 69 5PX -0.00099 -0.00514 0.00108 0.00091 -0.00129 70 5PY -0.00344 0.00927 0.00675 0.00423 -0.00412 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00002 0.00006 0.00005 0.00015 -0.00003 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00004 0.00006 0.00011 0.00008 -0.00008 76 6D-2 0.00003 0.00008 0.00011 -0.00006 -0.00009 77 7D 0 -0.00019 -0.00028 0.00043 -0.00126 0.00094 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00054 -0.00165 0.00376 -0.00219 -0.00011 81 7D-2 0.00008 0.00141 0.00198 0.00182 -0.00462 82 4 C 1S 0.00000 -0.00004 0.49881 -0.25960 -0.00388 83 2S -0.00002 0.00003 0.41036 -0.21353 -0.00312 84 2PX -0.00003 -0.00004 -0.00015 -0.00066 -0.00004 85 2PY 0.00008 0.00013 0.00022 0.00025 -0.00025 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00045 -0.00139 0.02144 -0.01036 -0.00099 88 3PX -0.00007 0.00088 -0.00096 0.00292 0.00043 89 3PY -0.00021 -0.00057 -0.00095 -0.00074 0.00176 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.01210 0.00102 -0.01056 0.00936 -0.00339 92 4PX 0.00301 -0.00170 0.00699 -0.00358 0.00081 93 4PY 0.00307 -0.00062 0.00147 -0.00542 0.00473 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S -0.02282 -0.08470 -0.02962 -0.04560 -0.01667 96 5PX 0.00747 0.00744 -0.00015 0.00442 0.00768 97 5PY -0.00600 0.01024 0.00820 0.00700 -0.00108 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00001 0.00011 -0.00095 0.00055 0.00016 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00003 -0.00002 0.00006 -0.00008 0.00005 103 6D-2 -0.00001 -0.00004 -0.00008 0.00002 0.00011 104 7D 0 0.00009 -0.00110 0.00033 0.00027 -0.00084 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00042 0.00059 -0.00136 -0.00308 0.00213 108 7D-2 0.00075 0.00481 0.00139 0.00459 -0.00086 109 5 C 1S -0.00000 0.00130 0.25908 0.49646 0.00475 110 2S 0.00001 0.00093 0.21318 0.40845 0.00408 111 2PX -0.00001 -0.00012 0.00069 -0.00046 0.00001 112 2PY 0.00007 0.00059 -0.00012 0.00031 -0.00013 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00019 0.00302 0.01252 0.02061 -0.00152 115 3PX 0.00006 0.00033 -0.00236 0.00182 -0.00022 116 3PY -0.00032 -0.00154 0.00015 -0.00165 0.00123 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S -0.00525 -0.01063 -0.00665 -0.00891 -0.00468 119 4PX 0.01157 0.00170 0.00563 -0.00324 0.00082 120 4PY -0.00415 0.00502 -0.00861 0.00541 -0.00388 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S 0.00149 0.05488 0.05091 0.05902 0.02219 123 5PX 0.02179 0.02194 -0.00224 0.00233 0.00435 124 5PY 0.00738 0.00303 -0.02783 -0.00534 -0.01915 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 0.00003 -0.00022 -0.00061 -0.00097 0.00004 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 0.00003 -0.00036 0.00013 -0.00005 -0.00008 130 6D-2 -0.00008 -0.00009 -0.00008 -0.00000 -0.00004 131 7D 0 0.00027 0.00232 0.00252 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0.00047 Gross orbital populations: 1 1 1 C 1S 1.10326 2 2S 0.88520 3 2PX 0.24062 4 2PY 0.24291 5 2PZ 0.16970 6 3S 0.77869 7 3PX 0.52188 8 3PY 0.52385 9 3PZ 0.41717 10 4S 0.38422 11 4PX 0.18892 12 4PY 0.18075 13 4PZ 0.34427 14 5S 0.07524 15 5PX -0.00192 16 5PY -0.01190 17 5PZ 0.01756 18 6D 0 0.00167 19 6D+1 0.00113 20 6D-1 0.00131 21 6D+2 0.00572 22 6D-2 0.00546 23 7D 0 0.00360 24 7D+1 0.01339 25 7D-1 0.01446 26 7D+2 0.01346 27 7D-2 0.02560 28 2 C 1S 1.10330 29 2S 0.88519 30 2PX 0.24528 31 2PY 0.24063 32 2PZ 0.16321 33 3S 0.78394 34 3PX 0.53406 35 3PY 0.51842 36 3PZ 0.40265 37 4S 0.37863 38 4PX 0.15591 39 4PY 0.21347 40 4PZ 0.33065 41 5S -0.01189 42 5PX -0.02801 43 5PY 0.01768 44 5PZ 0.02042 45 6D 0 0.00165 46 6D+1 0.00180 47 6D-1 0.00077 48 6D+2 0.00548 49 6D-2 0.00558 50 7D 0 0.00350 51 7D+1 0.02431 52 7D-1 0.00606 53 7D+2 0.02408 54 7D-2 0.01472 55 3 C 1S 1.10325 56 2S 0.88520 57 2PX 0.23976 58 2PY 0.24339 59 2PZ 0.17061 60 3S 0.77836 61 3PX 0.51731 62 3PY 0.52818 63 3PZ 0.41923 64 4S 0.38471 65 4PX 0.21383 66 4PY 0.15935 67 4PZ 0.34471 68 5S 0.07277 69 5PX -0.00723 70 5PY -0.00132 71 5PZ 0.01945 72 6D 0 0.00167 73 6D+1 0.00084 74 6D-1 0.00159 75 6D+2 0.00556 76 6D-2 0.00562 77 7D 0 0.00360 78 7D+1 0.00739 79 7D-1 0.02107 80 7D+2 0.02109 81 7D-2 0.01658 82 4 C 1S 1.10331 83 2S 0.88499 84 2PX 0.24086 85 2PY 0.24480 86 2PZ 0.16488 87 3S 0.78295 88 3PX 0.52386 89 3PY 0.53034 90 3PZ 0.40450 91 4S 0.40061 92 4PX 0.20558 93 4PY 0.19438 94 4PZ 0.34170 95 5S 0.21175 96 5PX 0.07228 97 5PY 0.03749 98 5PZ 0.02773 99 6D 0 0.00165 100 6D+1 0.00119 101 6D-1 0.00144 102 6D+2 0.00546 103 6D-2 0.00542 104 7D 0 0.00413 105 7D+1 0.01594 106 7D-1 0.01755 107 7D+2 0.01306 108 7D-2 0.03206 109 5 C 1S 1.10326 110 2S 0.88508 111 2PX 0.24391 112 2PY 0.23193 113 2PZ 0.17801 114 3S 0.77860 115 3PX 0.53868 116 3PY 0.52880 117 3PZ 0.44415 118 4S 0.29772 119 4PX 0.16019 120 4PY 0.10617 121 4PZ 0.31645 122 5S -0.53381 123 5PX 0.03144 124 5PY -0.15290 125 5PZ -0.01795 126 6D 0 0.00173 127 6D+1 0.00183 128 6D-1 0.00089 129 6D+2 0.00629 130 6D-2 0.00600 131 7D 0 0.00574 132 7D+1 0.02798 133 7D-1 0.01508 134 7D+2 0.03584 135 7D-2 0.01933 136 6 C 1S 1.10330 137 2S 0.88498 138 2PX 0.24082 139 2PY 0.24549 140 2PZ 0.16506 141 3S 0.78347 142 3PX 0.52114 143 3PY 0.53622 144 3PZ 0.40506 145 4S 0.40178 146 4PX 0.24052 147 4PY 0.14879 148 4PZ 0.33484 149 5S 0.01308 150 5PX 0.04458 151 5PY 0.00332 152 5PZ 0.03059 153 6D 0 0.00166 154 6D+1 0.00080 155 6D-1 0.00178 156 6D+2 0.00517 157 6D-2 0.00573 158 7D 0 0.00387 159 7D+1 0.00812 160 7D-1 0.02391 161 7D+2 0.02350 162 7D-2 0.02287 163 7 H 1S 0.27857 164 2S 0.50895 165 3S 0.06103 166 4PX 0.01675 167 4PY 0.00554 168 4PZ 0.00569 169 8 C 1S 1.10367 170 2S 0.88462 171 2PX 0.24693 172 2PY 0.23879 173 2PZ 0.13803 174 3S 0.80059 175 3PX 0.48011 176 3PY 0.52645 177 3PZ 0.33475 178 4S 0.28914 179 4PX 0.06154 180 4PY 0.15517 181 4PZ 0.22772 182 5S 0.21059 183 5PX 0.00848 184 5PY 0.01747 185 5PZ 0.02465 186 6D 0 0.00262 187 6D+1 0.00424 188 6D-1 0.00207 189 6D+2 0.01234 190 6D-2 0.01209 191 7D 0 0.00213 192 7D+1 0.01883 193 7D-1 0.02385 194 7D+2 0.05029 195 7D-2 0.06242 196 9 O 1S 1.08394 197 2S 0.90905 198 2PX 0.32475 199 2PY 0.37596 200 2PZ 0.26935 201 3S 1.01383 202 3PX 0.67474 203 3PY 0.75852 204 3PZ 0.57346 205 4S 0.90182 206 4PX 0.38631 207 4PY 0.56962 208 4PZ 0.48824 209 5S 0.04923 210 5PX 0.00916 211 5PY 0.03832 212 5PZ 0.02395 213 6D 0 0.00047 214 6D+1 0.00056 215 6D-1 0.00012 216 6D+2 0.00094 217 6D-2 0.00110 218 7D 0 0.00176 219 7D+1 0.01027 220 7D-1 0.00229 221 7D+2 0.00629 222 7D-2 0.00679 223 10 H 1S 0.27808 224 2S 0.50760 225 3S 0.08098 226 4PX 0.01263 227 4PY 0.00851 228 4PZ 0.00311 229 11 H 1S 0.27867 230 2S 0.51326 231 3S 0.06198 232 4PX 0.01191 233 4PY 0.01015 234 4PZ 0.00582 235 12 H 1S 0.27963 236 2S 0.51602 237 3S 0.06248 238 4PX 0.01675 239 4PY 0.00485 240 4PZ 0.00605 241 13 H 1S 0.27965 242 2S 0.51424 243 3S 0.06236 244 4PX 0.00400 245 4PY 0.01770 246 4PZ 0.00568 247 14 H 1S 0.27968 248 2S 0.51573 249 3S 0.06291 250 4PX 0.01167 251 4PY 0.00991 252 4PZ 0.00600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.653525 0.106089 0.408699 -0.250546 0.209463 -0.360954 2 C 0.106089 5.175932 0.198753 0.186438 -0.344172 0.343965 3 C 0.408699 0.198753 5.572630 0.003566 0.152549 -0.504052 4 C -0.250546 0.186438 0.003566 5.965564 -0.206034 -0.018854 5 C 0.209463 -0.344172 0.152549 -0.206034 5.640101 0.291269 6 C -0.360954 0.343965 -0.504052 -0.018854 0.291269 6.282952 7 H -0.061092 0.026468 -0.006437 0.016185 -0.076638 0.456778 8 C -0.015173 0.040102 -0.107883 0.292274 -0.242122 0.009730 9 O 0.050133 -0.013003 0.022577 0.018202 0.054038 -0.182135 10 H 0.001442 -0.000836 0.039280 0.069528 -0.169967 -0.040309 11 H -0.003915 0.024044 -0.024521 0.437913 -0.096433 0.002812 12 H 0.026436 -0.076324 0.454965 -0.069158 0.020413 -0.012131 13 H -0.081843 0.455569 -0.078600 0.030407 -0.005083 0.022417 14 H 0.463951 -0.081548 0.025038 -0.005582 0.033060 -0.091034 7 8 9 10 11 12 1 C -0.061092 -0.015173 0.050133 0.001442 -0.003915 0.026436 2 C 0.026468 0.040102 -0.013003 -0.000836 0.024044 -0.076324 3 C -0.006437 -0.107883 0.022577 0.039280 -0.024521 0.454965 4 C 0.016185 0.292274 0.018202 0.069528 0.437913 -0.069158 5 C -0.076638 -0.242122 0.054038 -0.169967 -0.096433 0.020413 6 C 0.456778 0.009730 -0.182135 -0.040309 0.002812 -0.012131 7 H 0.534617 -0.014486 0.006699 0.000133 -0.000297 0.000083 8 C -0.014486 5.177096 0.352364 0.447751 -0.002609 0.001061 9 O 0.006699 0.352364 8.237723 -0.066250 0.000373 0.000004 10 H 0.000133 0.447751 -0.066250 0.601901 0.008189 0.000024 11 H -0.000297 -0.002609 0.000373 0.008189 0.541494 -0.005019 12 H 0.000083 0.001061 0.000004 0.000024 -0.005019 0.550790 13 H -0.000315 0.000741 -0.000001 -0.000003 -0.000321 -0.005043 14 H -0.005175 0.000735 0.000110 0.000029 0.000082 -0.000315 13 14 1 C -0.081843 0.463951 2 C 0.455569 -0.081548 3 C -0.078600 0.025038 4 C 0.030407 -0.005582 5 C -0.005083 0.033060 6 C 0.022417 -0.091034 7 H -0.000315 -0.005175 8 C 0.000741 0.000735 9 O -0.000001 0.000110 10 H -0.000003 0.000029 11 H -0.000321 0.000082 12 H -0.005043 -0.000315 13 H 0.550638 -0.004937 14 H -0.004937 0.551478 Mulliken charges: 1 1 C -0.146216 2 C -0.041479 3 C -0.156563 4 C -0.469903 5 C 0.739557 6 C -0.200454 7 H 0.123478 8 C 0.060419 9 O -0.480835 10 H 0.109088 11 H 0.118208 12 H 0.114215 13 H 0.116375 14 H 0.114109 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032107 2 C 0.074896 3 C -0.042348 4 C -0.351695 5 C 0.739557 6 C -0.076975 8 C 0.169507 9 O -0.480835 Electronic spatial extent (au): = 935.5414 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2124 Y= -3.4769 Z= 0.0000 Tot= 4.7338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7038 YY= -48.2101 ZZ= -49.5375 XY= 7.9291 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7800 YY= -0.7263 ZZ= -2.0537 XY= 7.9291 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4058 YYY= -32.9247 ZZZ= -0.0000 XYY= 22.8105 XXY= -13.4488 XXZ= 0.0000 XZZ= -2.6889 YZZ= 6.7041 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.1982 YYYY= -820.8388 ZZZZ= -56.6765 XXXY= 101.4994 XXXZ= 0.0000 YYYX= 143.3637 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -213.6271 XXZZ= -81.2758 YYZZ= -150.3522 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 29.4246 N-N= 3.213371775432D+02 E-N=-1.447656579205D+03 KE= 3.442603157195D+02 Symmetry A' KE= 3.341018802817D+02 Symmetry A" KE= 1.015843543781D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132567 29.128103 2 O -10.269876 15.955527 3 O -10.196187 15.949491 4 O -10.195513 15.953184 5 O -10.193993 15.952508 6 O -10.192915 15.951829 7 O -10.189241 15.952804 8 O -10.189187 15.953319 9 O -1.059699 2.706499 10 O -0.879287 1.513143 11 O -0.782109 1.648573 12 O -0.767617 1.624285 13 O -0.663947 1.643318 14 O -0.626339 1.474284 15 O -0.584016 1.524815 16 O -0.533457 1.170542 17 O -0.495360 1.497013 18 O -0.473997 1.715936 19 O -0.450252 1.373908 20 O -0.444938 1.905881 21 O -0.439669 1.292157 22 O -0.422695 1.410101 23 O -0.378315 1.267554 24 O -0.376104 1.526213 25 O -0.361836 1.439286 26 O -0.277592 1.221681 27 O -0.276494 2.198324 28 O -0.275196 1.179882 29 V -0.081862 1.565032 30 V -0.030255 1.251262 31 V 0.005187 0.294167 32 V 0.014813 1.321462 33 V 0.020586 0.284574 34 V 0.024524 0.276156 35 V 0.044235 0.282433 36 V 0.044629 0.309493 37 V 0.048923 0.416624 38 V 0.053356 0.273900 39 V 0.076015 0.310800 40 V 0.076266 0.315469 41 V 0.078697 0.282706 42 V 0.085356 0.283162 43 V 0.103084 0.267580 44 V 0.121202 0.325861 45 V 0.131699 0.309260 46 V 0.132125 0.832644 47 V 0.134869 0.411809 48 V 0.137634 0.363034 49 V 0.140444 0.686616 50 V 0.153814 0.402129 51 V 0.156991 0.732513 52 V 0.164740 0.587608 53 V 0.179209 0.491995 54 V 0.182705 0.639432 55 V 0.193488 0.885609 56 V 0.195316 0.698870 57 V 0.202346 0.694391 58 V 0.209274 0.483227 59 V 0.211877 0.713144 60 V 0.223997 0.781683 61 V 0.225800 0.698587 62 V 0.230390 0.639164 63 V 0.234977 0.641396 64 V 0.251773 0.684017 65 V 0.255232 0.669817 66 V 0.261569 0.625472 67 V 0.268417 0.749933 68 V 0.279983 1.070706 69 V 0.290470 0.956989 70 V 0.304612 1.171911 71 V 0.306180 1.247819 72 V 0.316254 1.237362 73 V 0.324480 1.066865 74 V 0.351324 1.462479 75 V 0.386842 1.275317 76 V 0.418457 1.322921 77 V 0.443067 1.417240 78 V 0.452822 1.054145 79 V 0.483356 1.544308 80 V 0.488169 1.822389 81 V 0.507759 1.425299 82 V 0.512326 1.536187 83 V 0.513033 1.293850 84 V 0.519299 1.624513 85 V 0.520388 1.373285 86 V 0.524887 1.653469 87 V 0.526313 1.316439 88 V 0.557595 1.322950 89 V 0.575778 1.442722 90 V 0.586502 1.445790 91 V 0.601482 1.554662 92 V 0.612048 1.406252 93 V 0.628580 1.407160 94 V 0.634726 1.927089 95 V 0.638922 1.749523 96 V 0.643383 2.081978 97 V 0.669742 1.529934 98 V 0.671817 1.579746 99 V 0.682861 1.805925 100 V 0.695921 1.769646 101 V 0.716006 2.245546 102 V 0.719642 1.364647 103 V 0.748016 1.404589 104 V 0.760595 2.090054 105 V 0.766623 1.462307 106 V 0.768977 2.348016 107 V 0.789397 2.098188 108 V 0.798665 2.088786 109 V 0.801097 1.620679 110 V 0.814970 1.733796 111 V 0.824854 1.556047 112 V 0.828018 1.549434 113 V 0.830207 1.822375 114 V 0.870613 2.294679 115 V 0.899959 1.659748 116 V 0.908186 1.737895 117 V 0.944985 1.497920 118 V 1.001753 1.919903 119 V 1.021741 1.676933 120 V 1.022786 1.714814 121 V 1.046570 1.757066 122 V 1.067977 1.938743 123 V 1.110923 2.452852 124 V 1.120831 1.778556 125 V 1.137840 2.187524 126 V 1.156963 2.330091 127 V 1.173284 1.792753 128 V 1.210208 2.221428 129 V 1.224678 1.913464 130 V 1.244340 1.960332 131 V 1.248936 2.701420 132 V 1.264197 2.565940 133 V 1.304791 2.703087 134 V 1.308399 2.025322 135 V 1.318077 2.355923 136 V 1.320005 2.423164 137 V 1.330518 2.370059 138 V 1.365829 2.419876 139 V 1.439004 2.712207 140 V 1.449679 2.997450 141 V 1.481562 2.440379 142 V 1.496077 2.535361 143 V 1.525069 2.263951 144 V 1.536508 2.841431 145 V 1.554735 2.556065 146 V 1.590515 2.821495 147 V 1.603964 2.197110 148 V 1.618463 3.077197 149 V 1.651766 2.854404 150 V 1.672097 2.419907 151 V 1.713707 2.896824 152 V 1.743025 3.406050 153 V 1.769950 2.606623 154 V 1.781896 3.119037 155 V 1.857174 2.739384 156 V 1.906989 3.096948 157 V 1.930866 2.665124 158 V 1.958571 2.797037 159 V 2.058816 2.917096 160 V 2.061538 3.041210 161 V 2.121403 3.736842 162 V 2.166993 3.008906 163 V 2.223654 4.168314 164 V 2.317503 4.447784 165 V 2.321380 3.673851 166 V 2.355500 3.904997 167 V 2.473794 3.764607 168 V 2.525754 3.735802 169 V 2.584666 3.907557 170 V 2.622808 6.273087 171 V 2.648511 3.945919 172 V 2.664114 3.627750 173 V 2.680040 4.372386 174 V 2.716740 6.138916 175 V 2.724509 4.211755 176 V 2.731510 4.151280 177 V 2.749953 4.087091 178 V 2.763415 4.076907 179 V 2.823357 6.263183 180 V 2.827944 6.280719 181 V 2.831956 4.619415 182 V 2.866776 4.559241 183 V 2.873834 6.208379 184 V 2.894730 6.261662 185 V 2.964463 5.187577 186 V 3.067893 4.838289 187 V 3.069617 5.482850 188 V 3.095167 5.619700 189 V 3.106619 6.033145 190 V 3.115310 5.583791 191 V 3.137245 5.091952 192 V 3.152262 5.206268 193 V 3.252524 5.206049 194 V 3.261943 5.001890 195 V 3.273562 5.173801 196 V 3.277700 4.950498 197 V 3.287710 4.954762 198 V 3.311719 5.680822 199 V 3.312688 4.973524 200 V 3.350223 5.073864 201 V 3.374503 5.984660 202 V 3.410439 6.479220 203 V 3.420592 6.395389 204 V 3.450654 5.566545 205 V 3.454565 5.211552 206 V 3.469686 6.373115 207 V 3.532339 6.118162 208 V 3.551137 6.591412 209 V 3.562624 5.311536 210 V 3.567592 6.109992 211 V 3.577269 5.307552 212 V 3.604883 5.351870 213 V 3.609008 5.368821 214 V 3.614910 6.199485 215 V 3.672568 5.348553 216 V 3.710008 6.339464 217 V 3.734233 6.221790 218 V 3.750815 5.529838 219 V 3.756540 6.057026 220 V 3.828924 6.042664 221 V 3.854956 6.213861 222 V 3.893978 6.072430 223 V 3.898303 6.428029 224 V 3.920409 6.124395 225 V 3.936889 6.428062 226 V 3.960136 5.998483 227 V 4.017966 6.333251 228 V 4.062154 6.036025 229 V 4.103565 6.321615 230 V 4.185481 6.409557 231 V 4.522657 6.821972 232 V 4.565733 7.040240 233 V 4.653834 7.207764 234 V 4.804424 7.664338 235 V 4.900124 8.207309 236 V 5.024572 11.787564 237 V 5.217946 11.478236 238 V 5.285916 8.504931 239 V 6.021107 12.238605 240 V 6.779069 10.192551 241 V 6.844836 10.261347 242 V 6.998866 10.427813 243 V 7.203570 10.648695 244 V 7.232286 10.640995 245 V 23.668567 60.282692 246 V 23.941189 60.328170 247 V 23.995095 60.357567 248 V 24.042274 60.387224 249 V 24.100029 60.449703 250 V 24.128750 60.422922 251 V 24.151972 60.487191 252 V 49.977880 123.690806 Total kinetic energy from orbitals= 3.442603157195D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C7H6O benzadehyde (MeOH) Storage needed: 191640 in NPA, 254995 in NBO (********** available) GSVD: LWork= 27600 too small for GESVD, short by 43020 words or 43020 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99916 -10.04269 2 C 1 S Val( 2S) 0.95606 -0.18158 3 C 1 S Ryd( 3S) 0.00130 1.22594 4 C 1 S Ryd( 4S) 0.00010 1.37120 5 C 1 S Ryd( 5S) 0.00000 20.82502 6 C 1 px Val( 2p) 1.12807 -0.06704 7 C 1 px Ryd( 4p) 0.00596 0.97576 8 C 1 px Ryd( 3p) 0.00029 0.38989 9 C 1 px Ryd( 5p) 0.00012 3.43917 10 C 1 py Val( 2p) 1.11419 -0.06439 11 C 1 py Ryd( 4p) 0.00552 0.96878 12 C 1 py Ryd( 3p) 0.00032 0.42404 13 C 1 py Ryd( 5p) 0.00015 3.42797 14 C 1 pz Val( 2p) 0.98919 -0.12243 15 C 1 pz Ryd( 4p) 0.00095 0.50653 16 C 1 pz Ryd( 3p) 0.00028 0.31848 17 C 1 pz Ryd( 5p) 0.00002 2.72748 18 C 1 dxy Ryd( 3d) 0.00072 2.27304 19 C 1 dxy Ryd( 4d) 0.00084 3.54584 20 C 1 dxz Ryd( 3d) 0.00029 1.43377 21 C 1 dxz Ryd( 4d) 0.00006 2.91389 22 C 1 dyz Ryd( 3d) 0.00028 1.44859 23 C 1 dyz Ryd( 4d) 0.00008 2.93138 24 C 1 dx2y2 Ryd( 3d) 0.00084 2.11713 25 C 1 dx2y2 Ryd( 4d) 0.00037 3.47719 26 C 1 dz2 Ryd( 3d) 0.00130 1.86897 27 C 1 dz2 Ryd( 4d) 0.00009 3.21237 28 C 2 S Cor( 1S) 1.99916 -10.04745 29 C 2 S Val( 2S) 0.96021 -0.18622 30 C 2 S Ryd( 3S) 0.00122 0.99301 31 C 2 S Ryd( 4S) 0.00010 1.50018 32 C 2 S Ryd( 5S) 0.00001 21.08106 33 C 2 px Val( 2p) 1.06381 -0.06174 34 C 2 px Ryd( 4p) 0.00452 0.79836 35 C 2 px Ryd( 3p) 0.00047 0.47599 36 C 2 px Ryd( 5p) 0.00019 3.44339 37 C 2 py Val( 2p) 1.17350 -0.06802 38 C 2 py Ryd( 4p) 0.00692 1.05236 39 C 2 py Ryd( 3p) 0.00024 0.39196 40 C 2 py Ryd( 5p) 0.00005 3.46536 41 C 2 pz Val( 2p) 0.95026 -0.12288 42 C 2 pz Ryd( 4p) 0.00090 0.50607 43 C 2 pz Ryd( 3p) 0.00026 0.32092 44 C 2 pz Ryd( 5p) 0.00002 2.71923 45 C 2 dxy Ryd( 3d) 0.00083 2.09894 46 C 2 dxy Ryd( 4d) 0.00045 3.45703 47 C 2 dxz Ryd( 3d) 0.00019 1.49557 48 C 2 dxz Ryd( 4d) 0.00012 2.95785 49 C 2 dyz Ryd( 3d) 0.00040 1.39763 50 C 2 dyz Ryd( 4d) 0.00004 2.85646 51 C 2 dx2y2 Ryd( 3d) 0.00083 2.23859 52 C 2 dx2y2 Ryd( 4d) 0.00075 3.51776 53 C 2 dz2 Ryd( 3d) 0.00128 1.85545 54 C 2 dz2 Ryd( 4d) 0.00009 3.19075 55 C 3 S Cor( 1S) 1.99915 -10.04236 56 C 3 S Val( 2S) 0.95513 -0.18119 57 C 3 S Ryd( 3S) 0.00136 1.18607 58 C 3 S Ryd( 4S) 0.00009 1.22585 59 C 3 S Ryd( 5S) 0.00000 21.02990 60 C 3 px Val( 2p) 1.17094 -0.06978 61 C 3 px Ryd( 4p) 0.00697 1.09288 62 C 3 px Ryd( 3p) 0.00024 0.32623 63 C 3 px Ryd( 5p) 0.00007 3.44000 64 C 3 py Val( 2p) 1.07255 -0.06395 65 C 3 py Ryd( 4p) 0.00482 0.84025 66 C 3 py Ryd( 3p) 0.00034 0.48524 67 C 3 py Ryd( 5p) 0.00019 3.40078 68 C 3 pz Val( 2p) 0.99288 -0.12269 69 C 3 pz Ryd( 4p) 0.00105 0.50580 70 C 3 pz Ryd( 3p) 0.00027 0.31109 71 C 3 pz Ryd( 5p) 0.00002 2.73311 72 C 3 dxy Ryd( 3d) 0.00078 2.16303 73 C 3 dxy Ryd( 4d) 0.00051 3.47693 74 C 3 dxz Ryd( 3d) 0.00038 1.42088 75 C 3 dxz Ryd( 4d) 0.00003 2.85388 76 C 3 dyz Ryd( 3d) 0.00015 1.50443 77 C 3 dyz Ryd( 4d) 0.00013 2.93979 78 C 3 dx2y2 Ryd( 3d) 0.00076 2.22326 79 C 3 dx2y2 Ryd( 4d) 0.00069 3.50134 80 C 3 dz2 Ryd( 3d) 0.00131 1.88076 81 C 3 dz2 Ryd( 4d) 0.00010 3.18776 82 C 4 S Cor( 1S) 1.99908 -10.04654 83 C 4 S Val( 2S) 0.94701 -0.17818 84 C 4 S Ryd( 4S) 0.00111 1.11150 85 C 4 S Ryd( 3S) 0.00009 0.69546 86 C 4 S Ryd( 5S) 0.00002 21.74197 87 C 4 px Val( 2p) 1.11845 -0.06436 88 C 4 px Ryd( 4p) 0.00506 0.93979 89 C 4 px Ryd( 3p) 0.00038 0.53012 90 C 4 px Ryd( 5p) 0.00014 3.46706 91 C 4 py Val( 2p) 1.11978 -0.07023 92 C 4 py Ryd( 4p) 0.00544 1.01293 93 C 4 py Ryd( 3p) 0.00032 0.41007 94 C 4 py Ryd( 5p) 0.00015 3.52440 95 C 4 pz Val( 2p) 0.95247 -0.12502 96 C 4 pz Ryd( 4p) 0.00095 0.50014 97 C 4 pz Ryd( 3p) 0.00042 0.30976 98 C 4 pz Ryd( 5p) 0.00003 2.77247 99 C 4 dxy Ryd( 3d) 0.00081 2.25144 100 C 4 dxy Ryd( 4d) 0.00083 3.58222 101 C 4 dxz Ryd( 3d) 0.00031 1.46271 102 C 4 dxz Ryd( 4d) 0.00007 2.90782 103 C 4 dyz Ryd( 3d) 0.00032 1.46280 104 C 4 dyz Ryd( 4d) 0.00008 2.89980 105 C 4 dx2y2 Ryd( 3d) 0.00087 2.11561 106 C 4 dx2y2 Ryd( 4d) 0.00031 3.48506 107 C 4 dz2 Ryd( 3d) 0.00128 1.89404 108 C 4 dz2 Ryd( 4d) 0.00008 3.22888 109 C 5 S Cor( 1S) 1.99896 -10.05139 110 C 5 S Val( 2S) 0.91619 -0.16370 111 C 5 S Ryd( 3S) 0.00113 0.96994 112 C 5 S Ryd( 4S) 0.00009 2.69338 113 C 5 S Ryd( 5S) 0.00001 19.91423 114 C 5 px Val( 2p) 1.10486 -0.08064 115 C 5 px Ryd( 4p) 0.00530 1.22697 116 C 5 px Ryd( 3p) 0.00025 0.51025 117 C 5 px Ryd( 5p) 0.00016 3.52341 118 C 5 py Val( 2p) 1.09048 -0.08805 119 C 5 py Ryd( 4p) 0.00599 1.40477 120 C 5 py Ryd( 3p) 0.00011 0.57880 121 C 5 py Ryd( 5p) 0.00013 3.43519 122 C 5 pz Val( 2p) 1.05115 -0.12590 123 C 5 pz Ryd( 4p) 0.00080 0.56609 124 C 5 pz Ryd( 3p) 0.00025 0.36710 125 C 5 pz Ryd( 5p) 0.00002 2.73405 126 C 5 dxy Ryd( 3d) 0.00068 1.93302 127 C 5 dxy Ryd( 4d) 0.00076 3.73989 128 C 5 dxz Ryd( 3d) 0.00025 1.13374 129 C 5 dxz Ryd( 4d) 0.00020 3.31373 130 C 5 dyz Ryd( 3d) 0.00023 1.07199 131 C 5 dyz Ryd( 4d) 0.00017 3.30580 132 C 5 dx2y2 Ryd( 3d) 0.00092 2.14965 133 C 5 dx2y2 Ryd( 4d) 0.00084 3.70620 134 C 5 dz2 Ryd( 3d) 0.00105 1.62677 135 C 5 dz2 Ryd( 4d) 0.00005 3.48931 136 C 6 S Cor( 1S) 1.99906 -10.04313 137 C 6 S Val( 2S) 0.94704 -0.17331 138 C 6 S Ryd( 4S) 0.00137 1.06225 139 C 6 S Ryd( 3S) 0.00008 0.81332 140 C 6 S Ryd( 5S) 0.00001 21.75713 141 C 6 px Val( 2p) 1.16813 -0.06625 142 C 6 px Ryd( 4p) 0.00618 1.08117 143 C 6 px Ryd( 3p) 0.00038 0.41447 144 C 6 px Ryd( 5p) 0.00008 3.46882 145 C 6 py Val( 2p) 1.07487 -0.06194 146 C 6 py Ryd( 4p) 0.00504 0.95535 147 C 6 py Ryd( 3p) 0.00043 0.53759 148 C 6 py Ryd( 5p) 0.00021 3.46714 149 C 6 pz Val( 2p) 0.94387 -0.12127 150 C 6 pz Ryd( 4p) 0.00084 0.51496 151 C 6 pz Ryd( 3p) 0.00042 0.30215 152 C 6 pz Ryd( 5p) 0.00002 2.77229 153 C 6 dxy Ryd( 3d) 0.00094 2.13496 154 C 6 dxy Ryd( 4d) 0.00058 3.55225 155 C 6 dxz Ryd( 3d) 0.00039 1.39467 156 C 6 dxz Ryd( 4d) 0.00006 2.90191 157 C 6 dyz Ryd( 3d) 0.00023 1.46271 158 C 6 dyz Ryd( 4d) 0.00013 2.97560 159 C 6 dx2y2 Ryd( 3d) 0.00076 2.21854 160 C 6 dx2y2 Ryd( 4d) 0.00058 3.57392 161 C 6 dz2 Ryd( 3d) 0.00125 1.88193 162 C 6 dz2 Ryd( 4d) 0.00007 3.25651 163 H 7 S Val( 1S) 0.77258 0.05122 164 H 7 S Ryd( 2S) 0.00122 1.30484 165 H 7 S Ryd( 3S) 0.00015 1.69087 166 H 7 px Ryd( 2p) 0.00039 2.87466 167 H 7 py Ryd( 2p) 0.00011 2.61962 168 H 7 pz Ryd( 2p) 0.00019 1.92516 169 C 8 S Cor( 1S) 1.99935 -10.14453 170 C 8 S Val( 2S) 0.91634 -0.20276 171 C 8 S Ryd( 3S) 0.00898 0.83529 172 C 8 S Ryd( 4S) 0.00010 1.40660 173 C 8 S Ryd( 5S) 0.00003 21.62149 174 C 8 px Val( 2p) 0.90378 -0.04697 175 C 8 px Ryd( 4p) 0.01183 1.32722 176 C 8 px Ryd( 3p) 0.00037 0.73076 177 C 8 px Ryd( 5p) 0.00016 2.49269 178 C 8 py Val( 2p) 1.00387 -0.05691 179 C 8 py Ryd( 4p) 0.00504 1.15663 180 C 8 py Ryd( 3p) 0.00039 0.55016 181 C 8 py Ryd( 5p) 0.00017 2.18467 182 C 8 pz Val( 2p) 0.70273 -0.13156 183 C 8 pz Ryd( 4p) 0.00062 0.73599 184 C 8 pz Ryd( 3p) 0.00060 0.39522 185 C 8 pz Ryd( 5p) 0.00008 2.30422 186 C 8 dxy Ryd( 4d) 0.00141 3.51981 187 C 8 dxy Ryd( 3d) 0.00007 3.00222 188 C 8 dxz Ryd( 4d) 0.00075 2.89517 189 C 8 dxz Ryd( 3d) 0.00004 2.04489 190 C 8 dyz Ryd( 4d) 0.00056 2.72368 191 C 8 dyz Ryd( 3d) 0.00013 2.01854 192 C 8 dx2y2 Ryd( 4d) 0.00157 3.38999 193 C 8 dx2y2 Ryd( 3d) 0.00005 2.86491 194 C 8 dz2 Ryd( 4d) 0.00027 2.99039 195 C 8 dz2 Ryd( 3d) 0.00013 2.62861 196 O 9 S Cor( 1S) 1.99977 -18.87796 197 O 9 S Val( 2S) 1.70322 -0.90899 198 O 9 S Ryd( 3S) 0.00187 1.04884 199 O 9 S Ryd( 4S) 0.00020 1.48216 200 O 9 S Ryd( 5S) 0.00000 49.53602 201 O 9 px Val( 2p) 1.63282 -0.31545 202 O 9 px Ryd( 3p) 0.00109 0.62803 203 O 9 px Ryd( 4p) 0.00015 1.27563 204 O 9 px Ryd( 5p) 0.00007 5.16938 205 O 9 py Val( 2p) 1.83579 -0.29223 206 O 9 py Ryd( 3p) 0.00415 0.73926 207 O 9 py Ryd( 4p) 0.00004 1.11040 208 O 9 py Ryd( 5p) 0.00002 5.01894 209 O 9 pz Val( 2p) 1.39599 -0.27185 210 O 9 pz Ryd( 3p) 0.00076 0.48395 211 O 9 pz Ryd( 4p) 0.00001 1.02888 212 O 9 pz Ryd( 5p) 0.00001 4.81295 213 O 9 dxy Ryd( 3d) 0.00526 1.93981 214 O 9 dxy Ryd( 4d) 0.00005 6.97579 215 O 9 dxz Ryd( 3d) 0.00395 1.55838 216 O 9 dxz Ryd( 4d) 0.00003 6.81267 217 O 9 dyz Ryd( 3d) 0.00080 1.48992 218 O 9 dyz Ryd( 4d) 0.00000 6.72626 219 O 9 dx2y2 Ryd( 3d) 0.00519 1.83643 220 O 9 dx2y2 Ryd( 4d) 0.00007 6.95077 221 O 9 dz2 Ryd( 3d) 0.00194 1.71088 222 O 9 dz2 Ryd( 4d) 0.00001 6.84113 223 H 10 S Val( 1S) 0.87310 -0.02112 224 H 10 S Ryd( 2S) 0.00199 0.54037 225 H 10 S Ryd( 3S) 0.00014 2.16590 226 H 10 px Ryd( 2p) 0.00038 2.61224 227 H 10 py Ryd( 2p) 0.00038 2.35912 228 H 10 pz Ryd( 2p) 0.00007 1.70076 229 H 11 S Val( 1S) 0.77868 0.04339 230 H 11 S Ryd( 2S) 0.00085 1.42335 231 H 11 S Ryd( 3S) 0.00016 1.58585 232 H 11 px Ryd( 2p) 0.00027 2.76704 233 H 11 py Ryd( 2p) 0.00019 2.71439 234 H 11 pz Ryd( 2p) 0.00019 1.91678 235 H 12 S Val( 1S) 0.77855 0.04773 236 H 12 S Ryd( 2S) 0.00054 1.07865 237 H 12 S Ryd( 3S) 0.00015 1.95623 238 H 12 px Ryd( 2p) 0.00036 2.85229 239 H 12 py Ryd( 2p) 0.00008 2.58649 240 H 12 pz Ryd( 2p) 0.00019 1.91272 241 H 13 S Val( 1S) 0.78042 0.04747 242 H 13 S Ryd( 2S) 0.00037 1.02701 243 H 13 S Ryd( 3S) 0.00015 2.01558 244 H 13 px Ryd( 2p) 0.00006 2.55967 245 H 13 py Ryd( 2p) 0.00039 2.86981 246 H 13 pz Ryd( 2p) 0.00018 1.90716 247 H 14 S Val( 1S) 0.77932 0.04808 248 H 14 S Ryd( 2S) 0.00053 1.08834 249 H 14 S Ryd( 3S) 0.00015 1.95816 250 H 14 px Ryd( 2p) 0.00025 2.73641 251 H 14 py Ryd( 2p) 0.00020 2.70696 252 H 14 pz Ryd( 2p) 0.00019 1.91228 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20656 1.99916 4.18751 0.01990 6.20656 C 2 -0.16680 1.99916 4.14779 0.01986 6.16680 C 3 -0.21093 1.99915 4.19150 0.02028 6.21093 C 4 -0.15583 1.99908 4.13770 0.01905 6.15583 C 5 -0.18102 1.99896 4.16268 0.01938 6.18102 C 6 -0.15302 1.99906 4.13390 0.02005 6.15302 H 7 0.22537 0.00000 0.77258 0.00206 0.77463 C 8 0.44058 1.99935 3.52672 0.03335 5.55942 O 9 -0.59327 1.99977 6.56782 0.02569 8.59327 H 10 0.12394 0.00000 0.87310 0.00296 0.87606 H 11 0.21966 0.00000 0.77868 0.00167 0.78034 H 12 0.22012 0.00000 0.77855 0.00133 0.77988 H 13 0.21843 0.00000 0.78042 0.00115 0.78157 H 14 0.21935 0.00000 0.77932 0.00133 0.78065 ======================================================================= * Total * -0.00000 15.99368 39.81826 0.18806 56.00000 Natural Population -------------------------------------------------------- Core 15.99368 ( 99.9605% of 16) Valence 39.81826 ( 99.5457% of 40) Natural Minimal Basis 55.81194 ( 99.6642% of 56) Natural Rydberg Basis 0.18806 ( 0.3358% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.23)4p( 0.01) C 2 [core]2S( 0.96)2p( 3.19)4p( 0.01) C 3 [core]2S( 0.96)2p( 3.24)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.19)4p( 0.01) C 5 [core]2S( 0.92)2p( 3.25)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.19)4p( 0.01) H 7 1S( 0.77) C 8 [core]2S( 0.92)2p( 2.61)3S( 0.01)4p( 0.02) O 9 [core]2S( 1.70)2p( 4.86)3p( 0.01)3d( 0.02) H 10 1S( 0.87) H 11 1S( 0.78) H 12 1S( 0.78) H 13 1S( 0.78) H 14 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 52.16227 3.83773 8 16 0 4 5 5 0.47 2(2) 1.90 52.16227 3.83773 8 16 0 4 5 5 0.47 3(1) 1.80 52.61541 3.38459 8 15 0 5 3 4 0.47 4(2) 1.80 52.61541 3.38459 8 15 0 5 3 4 0.47 5(1) 1.70 52.61541 3.38459 8 15 0 5 3 4 0.47 6(2) 1.70 52.61541 3.38459 8 15 0 5 3 4 0.47 7(1) 1.60 54.44880 1.55120 8 18 0 2 0 4 0.47 8(2) 1.60 54.50721 1.49279 8 18 0 2 0 4 0.44 9(3) 1.60 53.93200 2.06800 8 17 0 3 1 4 0.44 10(4) 1.60 54.50721 1.49279 8 18 0 2 0 4 0.44 11(5) 1.60 54.44880 1.55120 8 18 0 2 0 4 0.47 12(6) 1.60 53.93200 2.06800 8 17 0 3 1 4 0.44 13(7) 1.60 54.50721 1.49279 8 18 0 2 0 4 0.44 14(8) 1.60 54.44880 1.55120 8 18 0 2 0 4 0.47 15(9) 1.60 53.93200 2.06800 8 17 0 3 1 4 0.44 16(1) 1.50 54.50721 1.49279 8 18 0 2 0 4 0.44 17(2) 1.50 54.44880 1.55120 8 18 0 2 0 4 0.47 18(3) 1.50 53.93200 2.06800 8 17 0 3 1 4 0.44 19(4) 1.50 54.50721 1.49279 8 18 0 2 0 4 0.44 20(5) 1.50 54.44880 1.55120 8 18 0 2 0 4 0.47 21(6) 1.50 53.93200 2.06800 8 17 0 3 1 4 0.44 22(7) 1.50 54.50721 1.49279 8 18 0 2 0 4 0.44 23(8) 1.50 54.44880 1.55120 8 18 0 2 0 4 0.47 24(9) 1.50 53.93200 2.06800 8 17 0 3 1 4 0.44 25(1) 1.60 54.50721 1.49279 8 18 0 2 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 15.99369 ( 99.961% of 16) Valence Lewis 38.51351 ( 96.284% of 40) ================== ============================ Total Lewis 54.50721 ( 97.334% of 56) ----------------------------------------------------- Valence non-Lewis 1.38208 ( 2.468% of 56) Rydberg non-Lewis 0.11071 ( 0.198% of 56) ================== ============================ Total non-Lewis 1.49279 ( 2.666% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97983) BD ( 1) C 1 - C 2 ( 50.06%) 0.7075* C 1 s( 35.40%)p 1.82( 64.49%)d 0.00( 0.11%) 0.0000 0.5948 -0.0132 0.0003 -0.0002 0.7526 -0.0057 -0.0125 0.0001 -0.2764 0.0448 -0.0010 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0180 0.0067 -0.0250 0.0045 ( 49.94%) 0.7067* C 2 s( 35.57%)p 1.81( 64.32%)d 0.00( 0.11%) 0.0000 0.5963 -0.0116 -0.0003 0.0003 -0.7671 0.0307 0.0096 0.0003 0.2291 0.0330 -0.0080 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0146 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0118 0.0087 -0.0251 0.0049 2. (1.97944) BD ( 1) C 1 - C 6 ( 49.79%) 0.7056* C 1 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0001 0.5978 -0.0123 -0.0006 0.0003 -0.1867 0.0442 -0.0024 0.0014 0.7774 -0.0096 -0.0128 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0086 -0.0253 0.0046 ( 50.21%) 0.7086* C 6 s( 36.10%)p 1.77( 63.79%)d 0.00( 0.11%) -0.0000 0.6005 -0.0191 -0.0004 -0.0002 0.1348 0.0367 -0.0061 0.0009 -0.7859 0.0241 0.0093 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0098 -0.0241 0.0043 3. (1.65813) BD ( 2) C 1 - C 6 ( 51.65%) 0.7187* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0195 0.0161 0.0035 0.0000 0.0000 0.0092 -0.0013 0.0157 0.0047 0.0000 0.0000 0.0000 0.0000 ( 48.35%) 0.6954* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0153 0.0191 0.0026 0.0000 0.0000 0.0150 0.0001 -0.0116 -0.0060 0.0000 0.0000 0.0000 0.0000 4. (1.97934) BD ( 1) C 1 - H 14 ( 61.04%) 0.7813* C 1 s( 28.75%)p 2.48( 71.21%)d 0.00( 0.05%) 0.0004 -0.5357 -0.0210 -0.0000 0.0001 0.6291 0.0122 0.0017 -0.0015 0.5622 0.0105 0.0017 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.0093 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0011 0.0070 0.0041 ( 38.96%) 0.6241* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0010 -0.0155 -0.0134 0.0000 5. (1.97981) BD ( 1) C 2 - C 3 ( 49.90%) 0.7064* C 2 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0000 0.5976 -0.0121 -0.0003 0.0002 0.6164 -0.0410 -0.0056 -0.0006 0.5094 0.0180 -0.0112 0.0015 0.0000 0.0000 0.0000 0.0000 0.0187 0.0096 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0029 -0.0249 0.0047 ( 50.10%) 0.7078* C 3 s( 35.54%)p 1.81( 64.35%)d 0.00( 0.11%) 0.0000 0.5960 -0.0127 -0.0003 -0.0000 -0.5841 -0.0126 0.0119 -0.0011 -0.5479 0.0436 0.0040 0.0010 0.0000 0.0000 0.0000 0.0000 0.0174 0.0098 0.0000 0.0000 0.0000 0.0000 0.0078 -0.0005 -0.0252 0.0050 6. (1.63874) BD ( 2) C 2 - C 3 ( 48.40%) 0.6957* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9995 0.0179 0.0155 0.0030 -0.0000 -0.0000 0.0024 0.0048 0.0190 0.0026 0.0000 -0.0000 -0.0000 0.0000 ( 51.60%) 0.7183* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0188 0.0144 0.0031 0.0000 0.0000 -0.0188 -0.0029 0.0019 -0.0039 -0.0000 -0.0000 -0.0000 0.0000 7. (1.97952) BD ( 1) C 2 - H 13 ( 60.97%) 0.7808* C 2 s( 28.58%)p 2.50( 71.37%)d 0.00( 0.05%) 0.0004 -0.5343 -0.0195 -0.0005 0.0006 -0.1672 -0.0032 -0.0005 0.0004 0.8279 0.0162 0.0025 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0070 0.0036 0.0000 0.0000 0.0000 0.0000 0.0163 0.0087 0.0070 0.0042 ( 39.03%) 0.6248* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0009 0.0042 -0.0201 0.0000 8. (1.97936) BD ( 1) C 3 - C 4 ( 49.74%) 0.7053* C 3 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5958 -0.0135 0.0002 0.0000 -0.1331 -0.0373 0.0067 -0.0015 0.7897 -0.0270 -0.0104 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0101 -0.0255 0.0050 ( 50.26%) 0.7089* C 4 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) 0.0000 0.5995 -0.0163 -0.0005 -0.0001 0.1867 -0.0434 -0.0018 -0.0006 -0.7761 0.0075 -0.0114 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0082 -0.0243 0.0047 9. (1.97937) BD ( 1) C 3 - H 12 ( 61.08%) 0.7815* C 3 s( 28.83%)p 2.47( 71.12%)d 0.00( 0.05%) -0.0004 0.5365 0.0215 -0.0001 -0.0000 0.7990 0.0158 0.0022 -0.0020 -0.2693 -0.0045 -0.0009 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0139 0.0073 -0.0069 -0.0041 ( 38.92%) 0.6239* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0010 -0.0194 0.0064 0.0000 10. (1.97507) BD ( 1) C 4 - C 5 ( 48.80%) 0.6986* C 4 s( 35.23%)p 1.84( 64.67%)d 0.00( 0.11%) 0.0001 0.5935 -0.0045 0.0009 0.0013 -0.7542 0.0028 -0.0147 -0.0016 0.2771 -0.0292 0.0022 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0172 0.0070 -0.0249 0.0045 ( 51.20%) 0.7155* C 5 s( 34.67%)p 1.88( 65.25%)d 0.00( 0.07%) -0.0000 0.5888 -0.0061 -0.0009 0.0000 0.7699 -0.0120 -0.0060 0.0007 -0.2437 -0.0155 0.0027 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0073 0.0121 -0.0206 -0.0017 11. (1.63061) BD ( 2) C 4 - C 5 ( 46.09%) 0.6789* C 4 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 0.9995 0.0140 -0.0199 0.0034 0.0000 0.0000 -0.0179 -0.0040 -0.0021 -0.0007 0.0000 0.0000 0.0000 0.0000 ( 53.91%) 0.7342* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0106 0.0137 0.0026 0.0000 0.0000 0.0100 0.0053 0.0030 -0.0060 0.0000 0.0000 0.0000 0.0000 12. (1.97822) BD ( 1) C 4 - H 11 ( 61.08%) 0.7815* C 4 s( 28.67%)p 2.49( 71.28%)d 0.00( 0.05%) -0.0004 0.5352 0.0168 -0.0008 -0.0012 0.6280 0.0037 -0.0024 -0.0019 0.5642 0.0133 0.0015 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0166 0.0095 0.0000 0.0000 0.0000 0.0000 0.0006 0.0019 -0.0096 -0.0024 ( 38.92%) 0.6239* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0007 -0.0159 -0.0135 0.0000 13. (1.97363) BD ( 1) C 5 - C 6 ( 51.28%) 0.7161* C 5 s( 34.93%)p 1.86( 65.00%)d 0.00( 0.07%) -0.0000 0.5910 -0.0049 0.0006 0.0004 -0.6165 0.0174 0.0042 -0.0004 -0.5191 -0.0075 0.0059 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0080 0.0148 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0027 -0.0186 -0.0025 ( 48.72%) 0.6980* C 6 s( 34.82%)p 1.87( 65.07%)d 0.00( 0.11%) 0.0001 0.5901 -0.0047 0.0006 0.0016 0.5875 0.0119 -0.0124 0.0025 0.5518 -0.0273 -0.0074 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0180 0.0099 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0007 -0.0248 0.0039 14. (1.98205) BD ( 1) C 5 - C 8 ( 52.51%) 0.7246* C 5 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) -0.0001 0.5503 0.0049 0.0005 -0.0006 -0.1618 -0.0053 0.0011 0.0003 0.8187 0.0039 -0.0042 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0134 -0.0121 -0.0033 ( 47.49%) 0.6891* C 8 s( 38.20%)p 1.62( 61.76%)d 0.00( 0.05%) 0.0002 0.6180 0.0001 0.0049 0.0012 0.1039 -0.0059 -0.0018 0.0005 -0.7788 -0.0040 0.0120 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0191 0.0043 -0.0048 0.0073 15. (1.97835) BD ( 1) C 6 - H 7 ( 61.39%) 0.7835* C 6 s( 28.96%)p 2.45( 71.00%)d 0.00( 0.04%) 0.0004 -0.5378 -0.0186 0.0005 0.0012 0.7968 0.0103 0.0018 -0.0019 -0.2737 -0.0064 0.0014 0.0023 0.0000 0.0000 0.0000 0.0000 0.0103 0.0058 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.0079 0.0091 0.0031 ( 38.61%) 0.6213* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0007 -0.0198 0.0072 0.0000 16. (1.99592) BD ( 1) C 8 - O 9 ( 34.51%) 0.5875* C 8 s( 31.94%)p 2.13( 67.95%)d 0.00( 0.11%) -0.0000 -0.5604 0.0730 0.0031 0.0026 0.7444 -0.0570 -0.0080 0.0028 -0.3449 0.0551 -0.0020 0.0006 0.0000 0.0000 0.0000 0.0000 0.0198 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0202 0.0036 0.0151 -0.0039 ( 65.49%) 0.8092* O 9 s( 41.60%)p 1.39( 57.92%)d 0.01( 0.47%) -0.0000 -0.6445 0.0258 -0.0010 0.0002 -0.6932 0.0162 -0.0010 0.0014 0.3137 -0.0025 -0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0466 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0388 -0.0023 0.0326 0.0017 17. (1.98161) BD ( 2) C 8 - O 9 ( 31.26%) 0.5591* C 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0272 0.0257 -0.0100 0.0000 0.0000 -0.0329 -0.0016 0.0147 0.0049 0.0000 0.0000 0.0000 0.0000 ( 68.74%) 0.8291* O 9 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0131 0.0002 -0.0027 0.0000 0.0000 0.0520 0.0005 -0.0241 -0.0004 0.0000 0.0000 0.0000 0.0000 18. (1.98641) BD ( 1) C 8 - H 10 ( 57.79%) 0.7602* C 8 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) -0.0003 0.5482 0.0415 -0.0025 0.0003 0.6515 0.0250 -0.0109 0.0001 0.5214 0.0028 -0.0018 0.0057 0.0000 0.0000 0.0000 0.0000 0.0207 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0009 -0.0079 -0.0034 ( 42.21%) 0.6497* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0080 0.0009 -0.0198 -0.0153 0.0000 19. (1.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99916) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 21. (1.99916) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 22. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 23. (1.99896) CR ( 1) C 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.99935) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 26. (1.99977) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 27. (1.98548) LP ( 1) O 9 s( 58.41%)p 0.71( 41.52%)d 0.00( 0.08%) -0.0004 0.7641 0.0141 -0.0007 0.0001 -0.5816 0.0030 0.0005 -0.0050 0.2772 0.0017 0.0006 0.0023 0.0000 0.0000 0.0000 0.0000 0.0179 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.0003 0.0161 0.0006 28. (1.89260) LP ( 2) O 9 s( 0.02%)p99.99( 99.75%)d14.65( 0.24%) 0.0001 0.0098 0.0005 0.0081 0.0001 -0.4192 -0.0053 -0.0032 0.0003 -0.9063 -0.0162 0.0014 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0304 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0379 0.0024 -0.0006 -0.0002 29. (0.00641) RY*( 1) C 1 s( 0.16%)p99.99( 89.57%)d66.01( 10.28%) 0.0000 -0.0217 0.0279 -0.0173 0.0032 -0.0233 0.7148 -0.0376 0.0220 -0.0228 0.6143 -0.0574 0.0333 0.0000 0.0000 0.0000 0.0000 0.0861 -0.3005 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0428 0.0490 -0.0189 30. (0.00223) RY*( 2) C 1 s( 0.11%)p99.99( 99.60%)d 2.51( 0.29%) -0.0000 0.0001 0.0280 0.0167 -0.0088 -0.0316 -0.6346 0.0616 0.1495 0.0370 0.7258 -0.0688 -0.1822 0.0000 0.0000 0.0000 0.0000 0.0288 -0.0212 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0151 0.0168 -0.0103 31. (0.00071) RY*( 3) C 1 s( 0.00%)p 1.00( 76.41%)d 0.31( 23.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 0.8453 0.1880 0.1186 0.0000 0.0000 -0.3758 0.0797 -0.2360 0.1807 0.0000 0.0000 0.0000 0.0000 32. (0.00072) RY*( 4) C 1 s( 53.76%)p 0.16( 8.41%)d 0.70( 37.83%) -0.0000 0.0083 0.7323 -0.0317 0.0141 0.0119 0.0791 0.1412 -0.1999 0.0082 0.0837 -0.1002 -0.0258 0.0000 0.0000 0.0000 0.0000 -0.4658 0.3292 0.0000 0.0000 0.0000 0.0000 0.0325 -0.1608 0.1190 -0.1089 33. (0.00056) RY*( 5) C 1 s( 3.38%)p13.26( 44.80%)d15.34( 51.82%) -0.0000 0.0040 0.1764 -0.0471 -0.0211 -0.0001 0.0780 -0.3824 0.1421 0.0042 0.0168 0.4475 -0.2736 0.0000 0.0000 0.0000 0.0000 -0.1343 0.0459 0.0000 0.0000 0.0000 0.0000 -0.3050 0.6290 0.0777 -0.0579 34. (0.00031) RY*( 6) C 1 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 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 -0.0075 -0.0860 0.0410 0.0198 0.0000 0.0000 -0.4536 -0.4396 0.6379 0.4296 0.0000 0.0000 0.0000 0.0000 35. (0.00019) RY*( 7) C 1 s( 47.18%)p 0.26( 12.48%)d 0.85( 40.33%) 0.0000 -0.0071 0.4581 0.5110 -0.0293 0.0119 -0.0939 -0.1201 -0.1489 0.0041 -0.1540 -0.0988 -0.2139 0.0000 0.0000 0.0000 0.0000 0.2704 -0.4976 0.0000 0.0000 0.0000 0.0000 -0.0712 -0.0376 -0.2610 0.0895 36. (0.00011) RY*( 8) C 1 s( 27.72%)p 0.11( 3.13%)d 2.49( 69.15%) 0.0000 -0.0175 -0.2912 0.4371 0.0337 -0.0250 0.0473 -0.0533 0.0835 -0.0178 0.0882 -0.0344 0.0965 -0.0000 -0.0000 -0.0000 -0.0000 -0.6808 -0.0090 -0.0000 -0.0000 -0.0000 -0.0000 -0.0329 0.0307 -0.4561 0.1337 37. (0.00008) RY*( 9) C 1 s( 26.79%)p 0.81( 21.77%)d 1.92( 51.44%) 38. (0.00004) RY*(10) C 1 s( 1.35%)p33.24( 44.79%)d39.96( 53.86%) 39. (0.00001) RY*(11) C 1 s( 4.95%)p15.25( 75.51%)d 3.95( 19.54%) 40. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 41. (0.00000) RY*(13) C 1 s( 98.97%)p 0.00( 0.40%)d 0.01( 0.63%) 42. (0.00001) RY*(14) C 1 s( 20.74%)p 0.71( 14.74%)d 3.11( 64.52%) 43. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 21.58%)d 3.63( 78.42%) 44. (0.00001) RY*(16) C 1 s( 3.69%)p15.70( 57.98%)d10.38( 38.33%) 45. (0.00001) RY*(17) C 1 s( 3.42%)p20.71( 70.76%)d 7.55( 25.82%) 46. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 2.08%)d46.97( 97.92%) 47. (0.00000) RY*(19) C 1 s( 5.84%)p 9.23( 53.94%)d 6.89( 40.22%) 48. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 98.78%)d 0.01( 1.22%) 49. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 0.66%)d99.99( 99.34%) 50. (0.00000) RY*(22) C 1 s( 2.04%)p 1.12( 2.29%)d46.80( 95.67%) 51. (0.00644) RY*( 1) C 2 s( 1.38%)p65.49( 90.08%)d 6.21( 8.55%) 0.0000 -0.0203 0.1140 -0.0084 0.0163 0.0068 -0.1806 0.0158 -0.0069 -0.0301 0.9280 -0.0661 0.0366 -0.0000 -0.0000 -0.0000 -0.0000 -0.0163 0.1076 -0.0000 -0.0000 -0.0000 -0.0000 -0.0450 0.2585 0.0608 -0.0329 52. (0.00216) RY*( 2) C 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 -0.0002 0.0013 -0.0007 -0.0008 -0.0474 -0.9458 0.0629 0.2409 -0.0097 -0.1855 0.0086 0.0482 -0.0000 -0.0000 -0.0000 -0.0000 -0.0437 0.0432 -0.0000 -0.0000 -0.0000 -0.0000 0.0188 -0.0160 0.0031 -0.0022 53. (0.00078) RY*( 3) C 2 s( 41.55%)p 0.07( 2.95%)d 1.34( 55.50%) -0.0000 0.0085 0.6392 -0.0806 0.0207 -0.0019 -0.0105 -0.0800 0.0389 0.0096 0.0771 0.0742 -0.0996 -0.0000 -0.0000 -0.0000 -0.0000 0.2121 -0.1129 -0.0000 -0.0000 -0.0000 -0.0000 0.5638 -0.4034 0.0881 -0.0939 54. (0.00072) RY*( 4) C 2 s( 0.44%)p99.99( 52.09%)d99.99( 47.47%) -0.0000 0.0010 0.0646 -0.0152 -0.0019 0.0028 -0.0516 0.6740 -0.1998 0.0020 -0.0090 0.1437 -0.0567 0.0000 0.0000 0.0000 0.0000 0.3132 -0.5720 0.0000 0.0000 0.0000 0.0000 -0.0831 0.2058 0.0113 -0.0093 55. (0.00069) RY*( 5) C 2 s( 0.00%)p 1.00( 75.28%)d 0.33( 24.72%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0096 0.8466 0.1492 0.1169 0.0000 0.0000 0.0447 -0.0530 -0.4554 0.1871 -0.0000 0.0000 0.0000 -0.0000 56. (0.00036) RY*( 6) C 2 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 -0.0084 0.0398 -0.0040 0.0095 -0.0000 0.0000 0.7610 0.6189 0.1335 0.1348 -0.0000 0.0000 0.0000 -0.0000 57. (0.00017) RY*( 7) C 2 s( 65.13%)p 0.14( 9.20%)d 0.39( 25.68%) -0.0000 -0.0028 0.4598 0.6629 -0.0202 -0.0018 0.0311 0.0140 0.0319 0.0097 -0.1708 -0.0898 -0.2291 -0.0000 -0.0000 -0.0000 -0.0000 -0.0314 0.1791 -0.0000 -0.0000 -0.0000 -0.0000 -0.0432 0.4289 -0.1941 0.0166 58. (0.00012) RY*( 8) C 2 s( 34.85%)p 0.13( 4.36%)d 1.74( 60.78%) -0.0000 0.0205 0.4842 -0.3366 -0.0196 -0.0059 0.0376 -0.0204 0.0425 0.0344 -0.1294 0.1387 -0.0531 0.0000 0.0000 0.0000 0.0000 -0.2575 0.0380 0.0000 0.0000 0.0000 0.0000 -0.5552 0.0650 0.4574 -0.1353 59. (0.00005) RY*( 9) C 2 s( 18.50%)p 3.03( 56.05%)d 1.38( 25.45%) 60. (0.00006) RY*(10) C 2 s( 0.50%)p99.99( 79.50%)d39.64( 20.00%) 61. (0.00001) RY*(11) C 2 s( 6.52%)p 3.43( 22.34%)d10.91( 71.13%) 62. (0.00001) RY*(12) C 2 s( 11.98%)p 2.47( 29.65%)d 4.87( 58.37%) 63. (0.00001) RY*(13) C 2 s( 4.57%)p 9.42( 43.03%)d11.47( 52.40%) 64. (0.00000) RY*(14) C 2 s( 86.80%)p 0.14( 12.14%)d 0.01( 1.05%) 65. (0.00000) RY*(15) C 2 s( 7.89%)p10.13( 79.86%)d 1.55( 12.26%) 66. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 67. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 22.07%)d 3.53( 77.93%) 68. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 3.07%)d31.53( 96.93%) 69. (0.00001) RY*(19) C 2 s( 18.67%)p 0.89( 16.69%)d 3.46( 64.63%) 70. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) 71. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 72. (0.00000) RY*(22) C 2 s( 1.33%)p 1.99( 2.65%)d72.27( 96.02%) 73. (0.00656) RY*( 1) C 3 s( 0.19%)p99.99( 90.26%)d50.18( 9.55%) 0.0000 -0.0219 0.0282 -0.0247 0.0043 0.0307 -0.9081 0.0501 -0.0312 -0.0130 0.2669 -0.0396 0.0256 0.0000 0.0000 0.0000 0.0000 -0.0364 0.1721 -0.0000 -0.0000 0.0000 -0.0000 0.0684 -0.2408 0.0410 -0.0146 74. (0.00226) RY*( 2) C 3 s( 0.31%)p99.99( 99.43%)d 0.87( 0.26%) -0.0000 -0.0004 0.0547 -0.0074 -0.0018 0.0144 0.2795 -0.0244 -0.0727 0.0469 0.9223 -0.1076 -0.2139 0.0000 0.0000 0.0000 0.0000 -0.0371 0.0278 -0.0000 -0.0000 0.0000 -0.0000 -0.0167 -0.0028 0.0125 -0.0070 75. (0.00079) RY*( 3) C 3 s( 0.00%)p 1.00( 79.55%)d 0.26( 20.45%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0114 0.8679 0.1686 0.1171 -0.0000 -0.0000 0.4092 -0.1582 -0.0844 0.0702 0.0000 0.0000 0.0000 -0.0000 76. (0.00069) RY*( 4) C 3 s( 61.22%)p 0.09( 5.61%)d 0.54( 33.17%) -0.0000 0.0090 0.7824 -0.0052 0.0068 -0.0162 -0.1109 -0.0479 0.1974 0.0034 0.0066 -0.0469 0.0034 0.0000 0.0000 0.0000 0.0000 0.2838 -0.2234 -0.0000 -0.0000 0.0000 -0.0000 -0.3579 0.2108 0.1207 -0.1187 77. (0.00057) RY*( 5) C 3 s( 0.69%)p63.33( 43.89%)d79.96( 55.42%) 0.0000 -0.0008 -0.0225 0.0795 0.0104 -0.0020 0.0635 -0.1861 0.0898 -0.0025 0.0216 -0.5404 0.3156 0.0000 0.0000 0.0000 0.0000 0.2022 -0.4831 -0.0000 -0.0000 0.0000 -0.0000 0.2566 -0.4619 -0.0230 0.0132 78. (0.00032) RY*( 6) C 3 s( 0.00%)p 1.00( 3.03%)d31.96( 96.97%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0087 -0.1312 0.1114 -0.0255 -0.0000 0.0000 0.3107 0.1543 0.6209 0.6810 -0.0000 -0.0000 -0.0000 0.0000 79. (0.00018) RY*( 7) C 3 s( 40.50%)p 0.27( 10.95%)d 1.20( 48.56%) 0.0000 -0.0092 0.4386 0.4602 -0.0271 -0.0122 0.1528 0.1743 0.1581 -0.0012 -0.1034 -0.0915 -0.1076 0.0000 0.0000 0.0000 0.0000 -0.2804 0.3919 -0.0000 -0.0000 0.0000 -0.0000 0.1635 -0.3565 -0.2945 0.1132 80. (0.00011) RY*( 8) C 3 s( 8.63%)p 1.02( 8.82%)d 9.56( 82.55%) -0.0000 0.0248 0.2090 -0.2017 -0.0372 -0.0285 0.0702 -0.1695 0.1579 0.0101 -0.0495 0.1295 -0.0972 -0.0000 -0.0000 -0.0000 -0.0000 -0.3414 -0.0029 0.0000 0.0000 -0.0000 0.0000 0.5202 -0.0524 0.6089 -0.2547 81. (0.00009) RY*( 9) C 3 s( 48.37%)p 0.37( 18.07%)d 0.69( 33.56%) 82. (0.00004) RY*(10) C 3 s( 0.87%)p64.46( 56.17%)d49.30( 42.96%) 83. (0.00001) RY*(11) C 3 s( 5.80%)p 7.99( 46.33%)d 8.26( 47.88%) 84. (0.00001) RY*(12) C 3 s( 6.08%)p 6.29( 38.22%)d 9.16( 55.70%) 85. (0.00002) RY*(13) C 3 s( 23.04%)p 0.93( 21.39%)d 2.41( 55.57%) 86. (0.00000) RY*(14) C 3 s( 88.60%)p 0.06( 4.94%)d 0.07( 6.46%) 87. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 15.89%)d 5.29( 84.11%) 88. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 2.91%)d33.32( 97.09%) 89. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 90. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 97.96%)d 0.02( 2.04%) 91. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 92. (0.00001) RY*(20) C 3 s( 10.81%)p 7.14( 77.12%)d 1.12( 12.07%) 93. (0.00001) RY*(21) C 3 s( 4.57%)p16.01( 73.17%)d 4.87( 22.26%) 94. (0.00000) RY*(22) C 3 s( 0.44%)p13.28( 5.79%)d99.99( 93.78%) 95. (0.00641) RY*( 1) C 4 s( 0.39%)p99.99( 92.30%)d18.67( 7.31%) 0.0000 -0.0178 0.0484 0.0317 0.0157 0.0221 -0.5711 -0.0649 -0.0117 0.0167 -0.7692 -0.0125 -0.0038 -0.0000 -0.0000 -0.0000 -0.0000 0.0213 -0.2680 -0.0000 -0.0000 -0.0000 -0.0000 -0.0023 -0.0163 0.0213 -0.0083 96. (0.00222) RY*( 2) C 4 s( 0.19%)p99.99( 96.70%)d16.06( 3.11%) 0.0000 0.0128 0.0046 0.0418 -0.0028 0.0246 0.7514 0.1416 -0.0382 -0.0289 -0.5926 -0.1188 0.1186 0.0000 0.0000 0.0000 0.0000 -0.0831 0.0693 0.0000 0.0000 0.0000 0.0000 0.0490 -0.1088 -0.0671 0.0257 97. (0.00094) RY*( 3) C 4 s( 44.19%)p 0.10( 4.24%)d 1.17( 51.56%) -0.0000 0.0048 0.6636 -0.0028 0.0398 -0.0040 -0.1260 0.0611 0.0693 -0.0082 -0.0394 0.1095 0.0664 0.0000 0.0000 0.0000 0.0000 -0.5642 0.4355 0.0000 0.0000 0.0000 0.0000 -0.0578 0.0351 0.0262 -0.0492 98. (0.00082) RY*( 4) C 4 s( 0.00%)p 1.00( 81.30%)d 0.23( 18.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.8755 -0.1868 0.1066 0.0000 0.0000 0.2840 -0.0896 0.2846 -0.1319 0.0000 0.0000 0.0000 0.0000 99. (0.00058) RY*( 5) C 4 s( 6.44%)p 7.77( 50.03%)d 6.76( 43.53%) 0.0000 0.0054 0.2387 0.0852 -0.0087 0.0006 0.1791 -0.3100 -0.2978 -0.0169 -0.0092 0.3964 0.3550 0.0000 0.0000 0.0000 0.0000 0.1711 -0.2448 0.0000 0.0000 0.0000 0.0000 -0.2763 0.5055 0.0894 -0.0794 100. (0.00044) RY*( 6) C 4 s( 0.00%)p 1.00( 1.22%)d80.79( 98.78%) 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 -0.0088 -0.0746 -0.0476 0.0657 0.0000 0.0000 -0.4883 -0.3956 0.6923 0.3369 0.0000 0.0000 0.0000 0.0000 101. (0.00022) RY*( 7) C 4 s( 10.91%)p 3.93( 42.89%)d 4.23( 46.20%) 0.0000 0.0145 0.2436 0.2190 0.0401 0.0045 0.1268 0.0162 0.4948 -0.0264 -0.0036 0.3594 -0.1946 0.0000 0.0000 0.0000 0.0000 0.1956 -0.1945 0.0000 0.0000 0.0000 0.0000 0.5351 0.0167 0.2295 -0.2158 102. (0.00016) RY*( 8) C 4 s( 30.56%)p 0.57( 17.55%)d 1.70( 51.89%) 0.0000 -0.0218 -0.2209 0.4955 -0.1041 0.0195 0.0166 -0.3394 0.1732 0.0083 0.0219 0.1557 -0.0700 -0.0000 -0.0000 -0.0000 -0.0000 -0.3903 -0.1001 -0.0000 -0.0000 -0.0000 -0.0000 0.0484 0.0757 -0.5511 0.2115 103. (0.00009) RY*( 9) C 4 s( 20.87%)p 2.02( 42.07%)d 1.78( 37.06%) 104. (0.00008) RY*(10) C 4 s( 0.00%)p 1.00( 26.36%)d 2.79( 73.64%) 105. (0.00006) RY*(11) C 4 s( 38.03%)p 0.58( 22.09%)d 1.05( 39.88%) 106. (0.00004) RY*(12) C 4 s( 12.57%)p 2.64( 33.24%)d 4.31( 54.19%) 107. (0.00002) RY*(13) C 4 s( 2.46%)p17.07( 42.01%)d22.57( 55.53%) 108. (0.00001) RY*(14) C 4 s( 17.88%)p 3.02( 53.99%)d 1.57( 28.13%) 109. (0.00000) RY*(15) C 4 s( 89.81%)p 0.04( 3.66%)d 0.07( 6.53%) 110. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 1.19%)d83.29( 98.81%) 111. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 93.04%)d 0.07( 6.96%) 112. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 113. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%) 114. (0.00001) RY*(20) C 4 s( 13.41%)p 5.79( 77.70%)d 0.66( 8.88%) 115. (0.00000) RY*(21) C 4 s( 8.57%)p 2.50( 21.41%)d 8.17( 70.01%) 116. (0.00000) RY*(22) C 4 s( 3.84%)p 0.06( 0.24%)d25.00( 95.92%) 117. (0.00776) RY*( 1) C 5 s( 2.76%)p33.13( 91.59%)d 2.04( 5.64%) 0.0000 -0.0067 0.1658 -0.0003 0.0103 0.0041 0.5627 -0.0079 -0.0046 0.0152 -0.7731 0.0171 -0.0303 -0.0000 -0.0000 -0.0000 -0.0000 0.0546 -0.0213 -0.0000 -0.0000 -0.0000 -0.0000 -0.0742 0.2010 0.0796 -0.0277 118. (0.00389) RY*( 2) C 5 s( 0.18%)p99.99( 91.52%)d46.58( 8.30%) -0.0000 -0.0042 0.0397 0.0068 -0.0119 -0.0173 -0.7826 0.0547 0.0781 -0.0011 -0.5417 0.0054 0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.1433 0.2116 -0.0000 -0.0000 -0.0000 -0.0000 -0.0171 0.0969 0.0873 -0.0194 119. (0.00109) RY*( 3) C 5 s( 61.16%)p 0.11( 6.49%)d 0.53( 32.35%) 0.0000 0.0072 0.7813 -0.0313 0.0112 0.0016 -0.1614 0.0688 0.1000 -0.0098 0.0742 -0.1348 0.0201 0.0000 0.0000 0.0000 0.0000 0.4987 -0.2491 0.0000 0.0000 0.0000 0.0000 -0.0502 -0.0884 0.0451 -0.0186 120. (0.00082) RY*( 4) C 5 s( 0.00%)p 1.00( 77.69%)d 0.29( 22.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0126 0.8700 0.0703 0.1216 0.0000 0.0000 0.0007 -0.1052 0.3941 -0.2383 0.0000 0.0000 0.0000 0.0000 121. (0.00077) RY*( 5) C 5 s( 3.00%)p 3.02( 9.06%)d29.32( 87.94%) 0.0000 0.0097 0.1207 0.1237 0.0042 -0.0001 0.0755 0.1539 -0.1807 0.0014 -0.0907 -0.1018 0.0999 0.0000 0.0000 0.0000 0.0000 -0.1143 0.1195 0.0000 0.0000 0.0000 0.0000 0.7968 -0.3970 0.2138 -0.1174 122. (0.00061) RY*( 6) C 5 s( 18.63%)p 1.60( 29.79%)d 2.77( 51.59%) 0.0000 0.0004 0.4301 -0.0100 -0.0343 0.0146 0.1114 0.2776 -0.3490 -0.0052 0.1754 -0.0007 -0.2358 -0.0000 -0.0000 -0.0000 -0.0000 -0.3701 0.5491 -0.0000 -0.0000 -0.0000 -0.0000 -0.2746 0.0340 0.0101 0.0270 123. (0.00046) RY*( 7) C 5 s( 0.00%)p 1.00( 0.84%)d99.99( 99.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.0750 -0.0516 -0.0025 0.0000 0.0000 0.7422 0.6605 0.0470 0.0464 0.0000 0.0000 0.0000 0.0000 124. (0.00022) RY*( 8) C 5 s( 0.00%)p 1.00( 12.89%)d 6.76( 87.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.1162 0.3397 0.0013 0.0000 0.0000 -0.2895 0.2810 0.6171 0.5722 0.0000 0.0000 0.0000 0.0000 125. (0.00022) RY*( 9) C 5 s( 15.17%)p 3.02( 45.75%)d 2.58( 39.08%) -0.0000 0.0115 0.1898 0.3391 -0.0243 -0.0087 -0.0023 -0.6038 0.0212 -0.0004 0.1663 -0.2442 0.0714 -0.0000 -0.0000 -0.0000 -0.0000 -0.2224 0.0262 -0.0000 -0.0000 -0.0000 -0.0000 0.1001 0.4523 0.3220 -0.1494 126. (0.00012) RY*(10) C 5 s( 21.21%)p 0.37( 7.88%)d 3.34( 70.90%) -0.0000 -0.0206 0.1118 0.4321 -0.1117 -0.0019 0.0055 0.0515 0.0331 0.0120 -0.0174 0.0875 0.2587 -0.0000 -0.0000 -0.0000 -0.0000 0.0838 0.1804 -0.0000 -0.0000 -0.0000 -0.0000 0.2096 0.2454 -0.7482 0.0748 127. (0.00009) RY*(11) C 5 s( 4.23%)p 9.87( 41.74%)d12.78( 54.03%) 128. (0.00006) RY*(12) C 5 s( 3.98%)p17.36( 69.11%)d 6.76( 26.91%) 129. (0.00006) RY*(13) C 5 s( 43.98%)p 0.45( 19.86%)d 0.82( 36.16%) 130. (0.00003) RY*(14) C 5 s( 4.08%)p 8.70( 35.49%)d14.82( 60.43%) 131. (0.00002) RY*(15) C 5 s( 11.13%)p 6.27( 69.82%)d 1.71( 19.05%) 132. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 31.13%)d 2.21( 68.87%) 133. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 134. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 18.53%)d 4.40( 81.47%) 135. (0.00000) RY*(19) C 5 s( 92.81%)p 0.04( 3.57%)d 0.04( 3.61%) 136. (0.00000) RY*(20) C 5 s( 11.93%)p 6.48( 77.35%)d 0.90( 10.71%) 137. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 59.29%)d 0.69( 40.71%) 138. (0.00000) RY*(22) C 5 s( 5.85%)p 0.18( 1.06%)d15.92( 93.09%) 139. (0.00649) RY*( 1) C 6 s( 0.15%)p99.99( 92.34%)d49.11( 7.51%) 0.0000 -0.0182 0.0103 0.0314 0.0104 -0.0282 0.7971 -0.0256 0.0215 0.0033 -0.5347 -0.0139 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0337 0.1768 0.0000 0.0000 0.0000 0.0000 0.0228 -0.2043 0.0208 -0.0049 140. (0.00304) RY*( 2) C 6 s( 0.56%)p99.99( 95.91%)d 6.37( 3.54%) -0.0000 -0.0126 0.0681 -0.0235 0.0146 0.0057 0.4960 -0.1564 -0.0100 0.0347 0.8181 -0.1039 -0.0848 0.0000 0.0000 0.0000 0.0000 -0.0450 0.1246 0.0000 0.0000 0.0000 0.0000 0.0858 -0.0466 0.0797 -0.0438 141. (0.00090) RY*( 3) C 6 s( 56.73%)p 0.12( 6.71%)d 0.64( 36.56%) -0.0000 0.0070 0.7525 -0.0027 0.0311 0.0094 0.1091 0.0769 -0.0969 -0.0142 -0.0309 -0.1500 0.1269 0.0000 0.0000 0.0000 0.0000 0.3430 -0.1847 0.0000 0.0000 0.0000 0.0000 -0.3486 0.2889 0.0605 -0.0720 142. (0.00086) RY*( 4) C 6 s( 0.00%)p 1.00( 74.75%)d 0.34( 25.25%) 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 -0.0118 0.8334 0.2135 0.0849 0.0000 0.0000 -0.4383 0.1153 0.0016 -0.2170 0.0000 0.0000 0.0000 0.0000 143. (0.00059) RY*( 5) C 6 s( 1.87%)p26.28( 49.22%)d26.11( 48.91%) -0.0000 0.0027 0.1059 0.0838 -0.0222 0.0046 -0.1489 -0.1448 0.1599 -0.0106 -0.0513 -0.4859 0.4297 -0.0000 -0.0000 -0.0000 -0.0000 -0.3998 0.5418 -0.0000 -0.0000 -0.0000 -0.0000 -0.0490 0.1786 0.0265 -0.0255 144. (0.00037) RY*( 6) C 6 s( 0.00%)p 1.00( 1.27%)d77.59( 98.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.0239 0.0972 0.0509 0.0000 0.0000 -0.0522 0.3329 0.7931 0.4948 0.0000 0.0000 0.0000 0.0000 145. (0.00030) RY*( 7) C 6 s( 21.33%)p 0.29( 6.11%)d 3.40( 72.56%) -0.0000 0.0126 0.4519 0.0844 0.0420 0.0140 -0.2021 0.0186 -0.0985 -0.0271 -0.0593 -0.0465 -0.0601 0.0000 0.0000 0.0000 0.0000 0.0735 0.1158 0.0000 0.0000 0.0000 0.0000 0.6813 -0.4203 0.2124 -0.1444 146. (0.00023) RY*( 8) C 6 s( 3.08%)p30.08( 92.68%)d 1.38( 4.24%) -0.0000 -0.0049 0.1690 0.0401 0.0245 0.0029 -0.0214 -0.5984 0.0934 0.0074 0.0111 0.6137 0.4274 0.0000 0.0000 0.0000 0.0000 -0.1315 -0.0902 0.0000 0.0000 0.0000 0.0000 -0.0649 -0.1050 0.0285 -0.0307 147. (0.00015) RY*( 9) C 6 s( 27.89%)p 0.99( 27.68%)d 1.59( 44.43%) 0.0000 -0.0193 -0.0450 0.5196 -0.0806 -0.0179 -0.0685 -0.3910 -0.2666 -0.0065 0.0002 -0.1842 -0.1178 0.0000 0.0000 0.0000 0.0000 0.3589 0.1482 0.0000 0.0000 0.0000 0.0000 -0.0731 -0.1520 -0.4942 0.1445 148. (0.00007) RY*(10) C 6 s( 0.00%)p 1.00( 57.84%)d 0.73( 42.16%) 149. (0.00005) RY*(11) C 6 s( 29.18%)p 0.99( 28.78%)d 1.44( 42.05%) 150. (0.00005) RY*(12) C 6 s( 28.37%)p 1.41( 40.08%)d 1.11( 31.55%) 151. (0.00002) RY*(13) C 6 s( 6.37%)p 3.13( 19.90%)d11.58( 73.73%) 152. (0.00001) RY*(14) C 6 s( 20.00%)p 0.37( 7.47%)d 3.63( 72.53%) 153. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 46.04%)d 1.17( 53.96%) 154. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 13.19%)d 6.58( 86.81%) 155. (0.00001) RY*(17) C 6 s( 7.75%)p 6.06( 46.96%)d 5.84( 45.29%) 156. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 7.31%)d12.68( 92.69%) 157. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 158. (0.00000) RY*(20) C 6 s( 81.11%)p 0.12( 9.62%)d 0.11( 9.26%) 159. (0.00001) RY*(21) C 6 s( 13.22%)p 5.76( 76.22%)d 0.80( 10.56%) 160. (0.00000) RY*(22) C 6 s( 2.51%)p 0.19( 0.47%)d38.72( 97.02%) 161. (0.00125) RY*( 1) H 7 s( 97.77%)p 0.02( 2.23%) -0.0020 0.9888 0.0014 -0.0589 -0.1372 0.0000 162. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 163. (0.00017) RY*( 3) H 7 s( 84.00%)p 0.19( 16.00%) 0.0078 -0.0085 0.9164 -0.3838 0.1128 0.0000 164. (0.00005) RY*( 4) H 7 s( 5.79%)p16.28( 94.21%) 165. (0.00003) RY*( 5) H 7 s( 12.49%)p 7.01( 87.51%) 166. (0.01177) RY*( 1) C 8 s( 16.10%)p 5.20( 83.70%)d 0.01( 0.20%) -0.0000 0.0547 0.3961 0.0159 -0.0297 -0.0703 -0.8256 0.0280 -0.0401 0.0389 0.3824 -0.0094 0.0160 -0.0000 -0.0000 -0.0000 -0.0000 -0.0381 0.0043 -0.0000 -0.0000 -0.0000 -0.0000 -0.0157 0.0108 0.0069 0.0111 167. (0.00404) RY*( 2) C 8 s( 46.92%)p 0.35( 16.51%)d 0.78( 36.57%) -0.0000 0.0014 0.6805 -0.0782 -0.0063 -0.0573 0.3274 -0.0134 -0.0920 -0.0253 0.0481 -0.2014 -0.0493 0.0000 0.0000 0.0000 0.0000 0.4450 -0.0693 0.0000 0.0000 0.0000 0.0000 0.4023 -0.0192 -0.0036 -0.0254 168. (0.00214) RY*( 3) C 8 s( 1.99%)p40.36( 80.16%)d 8.99( 17.86%) -0.0000 0.0082 0.0751 0.1189 -0.0056 -0.0331 0.3939 -0.2468 -0.1472 0.0092 0.7382 0.1284 0.0350 0.0000 0.0000 0.0000 0.0000 -0.0607 0.0591 0.0000 0.0000 0.0000 0.0000 -0.4098 -0.0044 0.0327 0.0484 169. (0.00118) RY*( 4) C 8 s( 0.00%)p 1.00( 5.05%)d18.80( 94.95%) 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 -0.0277 0.0322 -0.1763 -0.1327 0.0000 0.0000 -0.5286 -0.1586 0.7206 0.3545 0.0000 0.0000 0.0000 0.0000 170. (0.00031) RY*( 5) C 8 s( 26.62%)p 1.68( 44.85%)d 1.07( 28.53%) 0.0000 -0.0096 0.5086 0.0072 0.0859 -0.0206 0.0407 -0.1522 -0.0465 0.0105 -0.4699 0.4225 0.1473 0.0000 0.0000 0.0000 0.0000 -0.2015 0.0667 0.0000 0.0000 0.0000 0.0000 -0.3743 -0.0832 0.1461 0.2681 171. (0.00018) RY*( 6) C 8 s( 7.08%)p 9.31( 65.92%)d 3.81( 27.00%) -0.0000 0.0019 -0.0332 -0.1817 0.1916 -0.0007 0.0708 0.2260 0.2345 -0.0019 0.1701 0.0166 0.7203 0.0000 0.0000 0.0000 0.0000 -0.0768 -0.1458 0.0000 0.0000 0.0000 0.0000 0.1955 0.2912 0.2338 0.2553 172. (0.00013) RY*( 7) C 8 s( 0.00%)p 1.00( 86.57%)d 0.16( 13.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0260 0.8738 0.2026 -0.2459 0.0000 0.0000 0.2222 0.2220 0.0960 0.1626 0.0000 0.0000 0.0000 0.0000 173. (0.00013) RY*( 8) C 8 s( 8.59%)p 5.67( 48.66%)d 4.98( 42.75%) -0.0000 0.0017 0.2736 -0.0079 -0.1046 -0.0127 0.1468 0.3651 0.5605 0.0014 0.0355 -0.0823 -0.0971 0.0000 0.0000 0.0000 0.0000 -0.2907 -0.3178 0.0000 0.0000 0.0000 0.0000 -0.2619 -0.0201 -0.2423 -0.3382 174. (0.00006) RY*( 9) C 8 s( 29.56%)p 2.07( 61.05%)d 0.32( 9.38%) 175. (0.00003) RY*(10) C 8 s( 10.82%)p 2.54( 27.54%)d 5.70( 61.64%) 176. (0.00000) RY*(11) C 8 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 177. (0.00001) RY*(12) C 8 s( 4.01%)p 2.80( 11.21%)d21.15( 84.78%) 178. (0.00000) RY*(13) C 8 s( 0.15%)p99.99( 92.65%)d49.24( 7.21%) 179. (0.00000) RY*(14) C 8 s( 1.74%)p 6.72( 11.67%)d49.87( 86.59%) 180. (0.00000) RY*(15) C 8 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 181. (0.00001) RY*(16) C 8 s( 0.00%)p 1.00( 4.26%)d22.48( 95.74%) 182. (0.00000) RY*(17) C 8 s( 79.25%)p 0.03( 2.35%)d 0.23( 18.41%) 183. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 3.10%)d31.28( 96.90%) 184. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 98.39%)d 0.02( 1.61%) 185. (0.00000) RY*(20) C 8 s( 0.71%)p36.78( 26.18%)d99.99( 73.11%) 186. (0.00000) RY*(21) C 8 s( 4.53%)p 0.45( 2.05%)d20.61( 93.41%) 187. (0.00000) RY*(22) C 8 s( 61.57%)p 0.42( 26.09%)d 0.20( 12.34%) 188. (0.00432) RY*( 1) O 9 s( 0.79%)p99.99( 96.92%)d 2.91( 2.30%) -0.0000 0.0005 0.0493 0.0739 0.0012 0.0077 -0.3643 -0.0222 0.0043 0.0193 -0.9139 0.0068 0.0139 -0.0000 -0.0000 -0.0000 -0.0000 -0.0139 0.0817 -0.0000 -0.0000 -0.0000 -0.0000 -0.0661 0.1080 0.0061 -0.0016 189. (0.00079) RY*( 2) O 9 s( 77.62%)p 0.26( 20.53%)d 0.02( 1.85%) -0.0000 0.0044 0.8803 0.0319 -0.0145 0.0244 -0.1548 -0.3865 -0.0334 -0.0064 0.1337 0.0924 0.0614 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0578 -0.0000 -0.0000 -0.0000 -0.0000 -0.0946 -0.0033 -0.0680 0.0390 190. (0.00073) RY*( 3) O 9 s( 0.00%)p 1.00( 89.51%)d 0.12( 10.49%) 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 0.0046 0.9400 -0.0838 0.0667 0.0000 0.0000 0.2201 -0.1868 0.1455 0.0184 0.0000 0.0000 0.0000 0.0000 191. (0.00017) RY*( 4) O 9 s( 21.86%)p 2.48( 54.14%)d 1.10( 24.00%) 0.0000 0.0092 0.1743 0.4338 0.0017 0.0136 0.6291 -0.0360 -0.1303 -0.0257 -0.2569 -0.2349 0.0729 0.0000 0.0000 0.0000 0.0000 0.3605 -0.1074 0.0000 0.0000 0.0000 0.0000 0.2764 -0.1289 0.0736 -0.0059 192. (0.00011) RY*( 5) O 9 s( 8.60%)p 4.42( 38.00%)d 6.21( 53.40%) 0.0000 -0.0180 -0.0028 0.2923 -0.0147 -0.0445 -0.4625 0.1219 -0.3284 -0.0022 0.1336 0.0930 0.1225 0.0000 0.0000 0.0000 0.0000 -0.1276 -0.1067 0.0000 0.0000 0.0000 0.0000 0.6969 -0.1181 0.0062 -0.0815 193. (0.00006) RY*( 6) O 9 s( 1.86%)p10.23( 19.05%)d42.49( 79.09%) 194. (0.00003) RY*( 7) O 9 s( 3.93%)p17.00( 66.85%)d 7.43( 29.22%) 195. (0.00003) RY*( 8) O 9 s( 0.00%)p 1.00( 29.21%)d 2.42( 70.79%) 196. (0.00002) RY*( 9) O 9 s( 15.63%)p 4.53( 70.72%)d 0.87( 13.65%) 197. (0.00001) RY*(10) O 9 s( 61.96%)p 0.17( 10.33%)d 0.45( 27.71%) 198. (0.00000) RY*(11) O 9 s( 0.00%)p 1.00( 73.39%)d 0.36( 26.61%) 199. (0.00000) RY*(12) O 9 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 200. (0.00000) RY*(13) O 9 s( 5.60%)p11.74( 65.76%)d 5.11( 28.64%) 201. (0.00000) RY*(14) O 9 s( 0.08%)p99.99( 15.14%)d99.99( 84.78%) 202. (0.00000) RY*(15) O 9 s( 0.00%)p 1.00( 4.95%)d19.20( 95.05%) 203. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 3.50%)d27.60( 96.50%) 204. (0.00000) RY*(17) O 9 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 205. (0.00000) RY*(18) O 9 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 206. (0.00000) RY*(19) O 9 s( 0.23%)p99.99( 42.78%)d99.99( 56.99%) 207. (0.00000) RY*(20) O 9 s( 0.64%)p 3.25( 2.07%)d99.99( 97.29%) 208. (0.00000) RY*(21) O 9 s( 1.16%)p83.57( 96.99%)d 1.60( 1.85%) 209. (0.00000) RY*(22) O 9 s( 0.04%)p38.28( 1.51%)d99.99( 98.46%) 210. (0.00207) RY*( 1) H 10 s( 98.44%)p 0.02( 1.56%) -0.0069 0.9921 0.0048 -0.0380 0.1192 0.0000 211. (0.00015) RY*( 2) H 10 s( 78.09%)p 0.28( 21.91%) 0.0055 -0.0623 0.8815 -0.0645 0.4636 0.0000 212. (0.00009) RY*( 3) H 10 s( 23.29%)p 3.29( 76.71%) 213. (0.00007) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 214. (0.00004) RY*( 5) H 10 s( 0.25%)p99.99( 99.75%) 215. (0.00085) RY*( 1) H 11 s( 99.96%)p 0.00( 0.04%) -0.0023 0.9998 0.0006 0.0030 -0.0200 0.0000 216. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 217. (0.00018) RY*( 3) H 11 s( 88.28%)p 0.13( 11.72%) 0.0061 0.0048 0.9395 0.1795 0.2916 0.0000 218. (0.00006) RY*( 4) H 11 s( 1.37%)p72.06( 98.63%) 219. (0.00003) RY*( 5) H 11 s( 10.44%)p 8.58( 89.56%) 220. (0.00055) RY*( 1) H 12 s( 98.92%)p 0.01( 1.08%) -0.0028 0.9946 -0.0073 -0.0866 0.0571 0.0000 221. (0.00019) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 222. (0.00016) RY*( 3) H 12 s( 92.09%)p 0.09( 7.91%) 0.0048 0.0350 0.9590 0.2709 -0.0755 0.0000 223. (0.00005) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 224. (0.00004) RY*( 5) H 12 s( 8.93%)p10.20( 91.07%) 225. (0.00038) RY*( 1) H 13 s( 96.38%)p 0.04( 3.62%) 0.0042 0.9814 0.0236 0.0299 -0.1880 0.0000 226. (0.00018) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 227. (0.00016) RY*( 3) H 13 s( 94.80%)p 0.05( 5.20%) 0.0038 -0.0676 0.9713 0.0441 -0.2237 0.0000 228. (0.00005) RY*( 4) H 13 s( 0.02%)p99.99( 99.98%) 229. (0.00003) RY*( 5) H 13 s( 8.84%)p10.31( 91.16%) 230. (0.00054) RY*( 1) H 14 s( 98.84%)p 0.01( 1.16%) -0.0029 0.9942 -0.0079 0.0568 0.0914 0.0000 231. (0.00019) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 232. (0.00017) RY*( 3) H 14 s( 91.80%)p 0.09( 8.20%) 0.0049 0.0366 0.9574 -0.2274 -0.1742 0.0000 233. (0.00004) RY*( 4) H 14 s( 3.66%)p26.29( 96.34%) 234. (0.00004) RY*( 5) H 14 s( 5.74%)p16.42( 94.26%) 235. (0.01629) BD*( 1) C 1 - C 2 ( 49.94%) 0.7067* C 1 s( 35.40%)p 1.82( 64.49%)d 0.00( 0.11%) -0.0000 -0.5948 0.0132 -0.0003 0.0002 -0.7526 0.0057 0.0125 -0.0001 0.2764 -0.0448 0.0010 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0061 0.0073 -0.0000 -0.0000 -0.0000 -0.0000 -0.0180 -0.0067 0.0250 -0.0045 ( 50.06%) -0.7075* C 2 s( 35.57%)p 1.81( 64.32%)d 0.00( 0.11%) -0.0000 -0.5963 0.0116 0.0003 -0.0003 0.7671 -0.0307 -0.0096 -0.0003 -0.2291 -0.0330 0.0080 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0146 0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0118 -0.0087 0.0251 -0.0049 236. (0.01455) BD*( 1) C 1 - C 6 ( 50.21%) 0.7086* C 1 s( 35.75%)p 1.79( 64.14%)d 0.00( 0.11%) 0.0001 0.5978 -0.0123 -0.0006 0.0003 -0.1867 0.0442 -0.0024 0.0014 0.7774 -0.0096 -0.0128 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0086 -0.0253 0.0046 ( 49.79%) -0.7056* C 6 s( 36.10%)p 1.77( 63.79%)d 0.00( 0.11%) -0.0000 0.6005 -0.0191 -0.0004 -0.0002 0.1348 0.0367 -0.0061 0.0009 -0.7859 0.0241 0.0093 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0098 -0.0241 0.0043 237. (0.27664) BD*( 2) C 1 - C 6 ( 48.35%) 0.6954* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0195 -0.0161 -0.0035 -0.0000 -0.0000 -0.0092 0.0013 -0.0157 -0.0047 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.65%) -0.7187* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0153 -0.0191 -0.0026 -0.0000 -0.0000 -0.0150 -0.0001 0.0116 0.0060 -0.0000 -0.0000 -0.0000 -0.0000 238. (0.01409) BD*( 1) C 1 - H 14 ( 38.96%) 0.6241* C 1 s( 28.75%)p 2.48( 71.21%)d 0.00( 0.05%) -0.0004 0.5357 0.0210 0.0000 -0.0001 -0.6291 -0.0122 -0.0017 0.0015 -0.5622 -0.0105 -0.0017 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0171 0.0093 -0.0000 -0.0000 -0.0000 -0.0000 0.0022 0.0011 -0.0070 -0.0041 ( 61.04%) -0.7813* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0010 0.0155 0.0134 -0.0000 239. (0.01600) BD*( 1) C 2 - C 3 ( 50.10%) 0.7078* C 2 s( 35.73%)p 1.80( 64.16%)d 0.00( 0.11%) 0.0000 0.5976 -0.0121 -0.0003 0.0002 0.6164 -0.0410 -0.0056 -0.0006 0.5094 0.0180 -0.0112 0.0015 0.0000 0.0000 0.0000 0.0000 0.0187 0.0096 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0029 -0.0249 0.0047 ( 49.90%) -0.7064* C 3 s( 35.54%)p 1.81( 64.35%)d 0.00( 0.11%) 0.0000 0.5960 -0.0127 -0.0003 -0.0000 -0.5841 -0.0126 0.0119 -0.0011 -0.5479 0.0436 0.0040 0.0010 0.0000 0.0000 0.0000 0.0000 0.0174 0.0098 0.0000 0.0000 0.0000 0.0000 0.0078 -0.0005 -0.0252 0.0050 240. (0.30619) BD*( 2) C 2 - C 3 ( 51.60%) 0.7183* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9995 0.0179 0.0155 0.0030 -0.0000 -0.0000 0.0024 0.0048 0.0190 0.0026 0.0000 -0.0000 -0.0000 0.0000 ( 48.40%) -0.6957* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0188 0.0144 0.0031 0.0000 0.0000 -0.0188 -0.0029 0.0019 -0.0039 -0.0000 -0.0000 -0.0000 0.0000 241. (0.01331) BD*( 1) C 2 - H 13 ( 39.03%) 0.6248* C 2 s( 28.58%)p 2.50( 71.37%)d 0.00( 0.05%) -0.0004 0.5343 0.0195 0.0005 -0.0006 0.1672 0.0032 0.0005 -0.0004 -0.8279 -0.0162 -0.0025 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0070 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0163 -0.0087 -0.0070 -0.0042 ( 60.97%) -0.7808* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0009 -0.0042 0.0201 -0.0000 242. (0.01472) BD*( 1) C 3 - C 4 ( 50.26%) 0.7089* C 3 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5958 -0.0135 0.0002 0.0000 -0.1331 -0.0373 0.0067 -0.0015 0.7897 -0.0270 -0.0104 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0101 -0.0255 0.0050 ( 49.74%) -0.7053* C 4 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) 0.0000 0.5995 -0.0163 -0.0005 -0.0001 0.1867 -0.0434 -0.0018 -0.0006 -0.7761 0.0075 -0.0114 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0189 -0.0082 -0.0243 0.0047 243. (0.01396) BD*( 1) C 3 - H 12 ( 38.92%) 0.6239* C 3 s( 28.83%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0004 -0.5365 -0.0215 0.0001 0.0000 -0.7990 -0.0158 -0.0022 0.0020 0.2693 0.0045 0.0009 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0104 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 -0.0139 -0.0073 0.0069 0.0041 ( 61.08%) -0.7815* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0010 0.0194 -0.0064 -0.0000 244. (0.02216) BD*( 1) C 4 - C 5 ( 51.20%) 0.7155* C 4 s( 35.23%)p 1.84( 64.67%)d 0.00( 0.11%) 0.0001 0.5935 -0.0045 0.0009 0.0013 -0.7542 0.0028 -0.0147 -0.0016 0.2771 -0.0292 0.0022 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0172 0.0070 -0.0249 0.0045 ( 48.80%) -0.6986* C 5 s( 34.67%)p 1.88( 65.25%)d 0.00( 0.07%) -0.0000 0.5888 -0.0061 -0.0009 0.0000 0.7699 -0.0120 -0.0060 0.0007 -0.2437 -0.0155 0.0027 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0073 0.0121 -0.0206 -0.0017 245. (0.37427) BD*( 2) C 4 - C 5 ( 53.91%) 0.7342* C 4 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 0.9995 0.0140 -0.0199 0.0034 0.0000 0.0000 -0.0179 -0.0040 -0.0021 -0.0007 0.0000 0.0000 0.0000 0.0000 ( 46.09%) -0.6789* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0106 0.0137 0.0026 0.0000 0.0000 0.0100 0.0053 0.0030 -0.0060 0.0000 0.0000 0.0000 0.0000 246. (0.01487) BD*( 1) C 4 - H 11 ( 38.92%) 0.6239* C 4 s( 28.67%)p 2.49( 71.28%)d 0.00( 0.05%) 0.0004 -0.5352 -0.0168 0.0008 0.0012 -0.6280 -0.0037 0.0024 0.0019 -0.5642 -0.0133 -0.0015 0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0166 -0.0095 -0.0000 -0.0000 -0.0000 -0.0000 -0.0006 -0.0019 0.0096 0.0024 ( 61.08%) -0.7815* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0007 0.0159 0.0135 -0.0000 247. (0.02555) BD*( 1) C 5 - C 6 ( 48.72%) 0.6980* C 5 s( 34.93%)p 1.86( 65.00%)d 0.00( 0.07%) 0.0000 -0.5910 0.0049 -0.0006 -0.0004 0.6165 -0.0174 -0.0042 0.0004 0.5191 0.0075 -0.0059 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0080 -0.0148 -0.0000 -0.0000 -0.0000 -0.0000 0.0032 -0.0027 0.0186 0.0025 ( 51.28%) -0.7161* C 6 s( 34.82%)p 1.87( 65.07%)d 0.00( 0.11%) -0.0001 -0.5901 0.0047 -0.0006 -0.0016 -0.5875 -0.0119 0.0124 -0.0025 -0.5518 0.0273 0.0074 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0180 -0.0099 -0.0000 -0.0000 -0.0000 -0.0000 -0.0076 0.0007 0.0248 -0.0039 248. (0.05658) BD*( 1) C 5 - C 8 ( 47.49%) 0.6891* C 5 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) 0.0001 -0.5503 -0.0049 -0.0005 0.0006 0.1618 0.0053 -0.0011 -0.0003 -0.8187 -0.0039 0.0042 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0070 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 0.0127 0.0134 0.0121 0.0033 ( 52.51%) -0.7246* C 8 s( 38.20%)p 1.62( 61.76%)d 0.00( 0.05%) -0.0002 -0.6180 -0.0001 -0.0049 -0.0012 -0.1039 0.0059 0.0018 -0.0005 0.7788 0.0040 -0.0120 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0035 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0191 -0.0043 0.0048 -0.0073 249. (0.01496) BD*( 1) C 6 - H 7 ( 38.61%) 0.6213* C 6 s( 28.96%)p 2.45( 71.00%)d 0.00( 0.04%) -0.0004 0.5378 0.0186 -0.0005 -0.0012 -0.7968 -0.0103 -0.0018 0.0019 0.2737 0.0064 -0.0014 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0103 -0.0058 -0.0000 -0.0000 -0.0000 -0.0000 0.0117 0.0079 -0.0091 -0.0031 ( 61.39%) -0.7835* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0007 0.0198 -0.0072 -0.0000 250. (0.00387) BD*( 1) C 8 - O 9 ( 65.49%) 0.8092* C 8 s( 31.94%)p 2.13( 67.95%)d 0.00( 0.11%) -0.0000 -0.5604 0.0730 0.0031 0.0026 0.7444 -0.0570 -0.0080 0.0028 -0.3449 0.0551 -0.0020 0.0006 0.0000 0.0000 0.0000 0.0000 0.0198 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0202 0.0036 0.0151 -0.0039 ( 34.51%) -0.5875* O 9 s( 41.60%)p 1.39( 57.92%)d 0.01( 0.47%) -0.0000 -0.6445 0.0258 -0.0010 0.0002 -0.6932 0.0162 -0.0010 0.0014 0.3137 -0.0025 -0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0466 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0388 -0.0023 0.0326 0.0017 251. (0.12337) BD*( 2) C 8 - O 9 ( 68.74%) 0.8291* C 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0272 0.0257 -0.0100 0.0000 0.0000 -0.0329 -0.0016 0.0147 0.0049 0.0000 0.0000 0.0000 0.0000 ( 31.26%) -0.5591* O 9 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0131 0.0002 -0.0027 0.0000 0.0000 0.0520 0.0005 -0.0241 -0.0004 0.0000 0.0000 0.0000 0.0000 252. (0.06071) BD*( 1) C 8 - H 10 ( 42.21%) 0.6497* C 8 s( 30.22%)p 2.31( 69.72%)d 0.00( 0.06%) 0.0003 -0.5482 -0.0415 0.0025 -0.0003 -0.6515 -0.0250 0.0109 -0.0001 -0.5214 -0.0028 0.0018 -0.0057 -0.0000 -0.0000 -0.0000 -0.0000 -0.0207 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0080 0.0009 0.0079 0.0034 ( 57.79%) -0.7602* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0080 -0.0009 0.0198 0.0153 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 341.7 -- -- -- 90.0 160.6 1.1 3. BD ( 2) C 1 - C 6 90.0 101.7 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 41.3 90.0 42.3 1.0 -- -- -- 6. BD ( 2) C 2 - C 3 90.0 41.3 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 101.6 -- -- -- 90.0 280.2 1.3 11. BD ( 2) C 4 - C 5 90.0 161.4 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - C 8 90.0 100.4 90.0 101.5 1.1 90.0 277.2 3.2 16. BD ( 1) C 8 - O 9 90.0 155.2 90.0 156.9 1.6 -- -- -- 17. BD ( 2) C 8 - O 9 90.0 155.2 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 8 - H 10 90.0 35.1 90.0 38.4 3.3 -- -- -- 27. LP ( 1) O 9 -- -- 90.0 154.2 -- -- -- -- 28. LP ( 2) O 9 -- -- 90.0 245.1 -- -- -- -- 237. BD*( 2) C 1 - C 6 90.0 101.7 0.0 0.0 90.0 0.0 0.0 90.0 240. BD*( 2) C 2 - C 3 90.0 41.3 0.0 0.0 90.0 0.0 0.0 90.0 245. BD*( 2) C 4 - C 5 90.0 161.4 0.0 0.0 90.0 0.0 0.0 90.0 251. BD*( 2) C 8 - O 9 90.0 155.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 73. RY*( 1) C 3 1.25 1.96 0.044 1. BD ( 1) C 1 - C 2 / 74. RY*( 2) C 3 1.41 2.01 0.048 1. BD ( 1) C 1 - C 2 /139. RY*( 1) C 6 0.74 2.05 0.035 1. BD ( 1) C 1 - C 2 /140. RY*( 2) C 6 2.14 1.74 0.055 1. BD ( 1) C 1 - C 2 /236. BD*( 1) C 1 - C 6 2.69 1.28 0.052 1. BD ( 1) C 1 - C 2 /238. BD*( 1) C 1 - H 14 0.92 1.14 0.029 1. BD ( 1) C 1 - C 2 /239. BD*( 1) C 2 - C 3 2.48 1.27 0.050 1. BD ( 1) C 1 - C 2 /241. BD*( 1) C 2 - H 13 0.85 1.14 0.028 1. BD ( 1) C 1 - C 2 /243. BD*( 1) C 3 - H 12 2.41 1.14 0.047 1. BD ( 1) C 1 - C 2 /249. BD*( 1) C 6 - H 7 2.59 1.14 0.049 2. BD ( 1) C 1 - C 6 / 51. RY*( 1) C 2 1.32 1.96 0.046 2. BD ( 1) C 1 - C 6 / 52. RY*( 2) C 2 1.26 2.04 0.045 2. BD ( 1) C 1 - C 6 /117. RY*( 1) C 5 2.12 2.10 0.060 2. BD ( 1) C 1 - C 6 /235. BD*( 1) C 1 - C 2 2.60 1.27 0.051 2. BD ( 1) C 1 - C 6 /238. BD*( 1) C 1 - H 14 0.99 1.15 0.030 2. BD ( 1) C 1 - C 6 /241. BD*( 1) C 2 - H 13 2.30 1.15 0.046 2. BD ( 1) C 1 - C 6 /247. BD*( 1) C 5 - C 6 3.05 1.27 0.056 2. BD ( 1) C 1 - C 6 /248. BD*( 1) C 5 - C 8 3.29 1.16 0.056 2. BD ( 1) C 1 - C 6 /249. BD*( 1) C 6 - H 7 1.10 1.15 0.032 3. BD ( 2) C 1 - C 6 / 55. RY*( 5) C 2 1.08 0.73 0.028 3. BD ( 2) C 1 - C 6 /240. BD*( 2) C 2 - C 3 21.28 0.28 0.070 3. BD ( 2) C 1 - C 6 /245. BD*( 2) C 4 - C 5 18.96 0.28 0.066 4. BD ( 1) C 1 - H 14 / 51. RY*( 1) C 2 1.41 1.77 0.045 4. BD ( 1) C 1 - H 14 /139. RY*( 1) C 6 1.59 1.86 0.049 4. BD ( 1) C 1 - H 14 /143. RY*( 5) C 6 0.58 2.61 0.035 4. BD ( 1) C 1 - H 14 /235. BD*( 1) C 1 - C 2 0.57 1.08 0.022 4. BD ( 1) C 1 - H 14 /236. BD*( 1) C 1 - C 6 0.64 1.09 0.024 4. BD ( 1) C 1 - H 14 /239. BD*( 1) C 2 - C 3 3.77 1.08 0.057 4. BD ( 1) C 1 - H 14 /241. BD*( 1) C 2 - H 13 0.51 0.96 0.020 4. BD ( 1) C 1 - H 14 /247. BD*( 1) C 5 - C 6 3.77 1.07 0.057 5. BD ( 1) C 2 - C 3 / 29. RY*( 1) C 1 1.32 1.97 0.046 5. BD ( 1) C 2 - C 3 / 30. RY*( 2) C 1 1.38 2.04 0.048 5. BD ( 1) C 2 - C 3 / 95. RY*( 1) C 4 0.89 2.01 0.038 5. BD ( 1) C 2 - C 3 / 96. RY*( 2) C 4 1.86 1.70 0.050 5. BD ( 1) C 2 - C 3 /235. BD*( 1) C 1 - C 2 2.46 1.26 0.050 5. BD ( 1) C 2 - C 3 /238. BD*( 1) C 1 - H 14 2.35 1.14 0.046 5. BD ( 1) C 2 - C 3 /241. BD*( 1) C 2 - H 13 0.88 1.14 0.028 5. BD ( 1) C 2 - C 3 /242. BD*( 1) C 3 - C 4 2.72 1.27 0.053 5. BD ( 1) C 2 - C 3 /243. BD*( 1) C 3 - H 12 0.97 1.14 0.030 5. BD ( 1) C 2 - C 3 /246. BD*( 1) C 4 - H 11 2.64 1.14 0.049 6. BD ( 2) C 2 - C 3 / 31. RY*( 3) C 1 1.38 0.74 0.031 6. BD ( 2) C 2 - C 3 / 98. RY*( 4) C 4 1.32 0.71 0.030 6. BD ( 2) C 2 - C 3 /237. BD*( 2) C 1 - C 6 17.49 0.28 0.064 6. BD ( 2) C 2 - C 3 /245. BD*( 2) C 4 - C 5 23.14 0.28 0.072 7. BD ( 1) C 2 - H 13 / 29. RY*( 1) C 1 1.48 1.78 0.046 7. BD ( 1) C 2 - H 13 / 73. RY*( 1) C 3 1.52 1.77 0.046 7. BD ( 1) C 2 - H 13 /235. BD*( 1) C 1 - C 2 0.50 1.08 0.021 7. BD ( 1) C 2 - H 13 /236. BD*( 1) C 1 - C 6 3.83 1.09 0.058 7. BD ( 1) C 2 - H 13 /238. BD*( 1) C 1 - H 14 0.52 0.96 0.020 7. BD ( 1) C 2 - H 13 /239. BD*( 1) C 2 - C 3 0.54 1.08 0.022 7. BD ( 1) C 2 - H 13 /242. BD*( 1) C 3 - C 4 3.89 1.09 0.058 7. BD ( 1) C 2 - H 13 /243. BD*( 1) C 3 - H 12 0.53 0.96 0.020 8. BD ( 1) C 3 - C 4 / 51. RY*( 1) C 2 1.30 1.96 0.045 8. BD ( 1) C 3 - C 4 / 52. RY*( 2) C 2 1.29 2.04 0.046 8. BD ( 1) C 3 - C 4 /118. RY*( 2) C 5 2.16 2.14 0.061 8. BD ( 1) C 3 - C 4 /239. BD*( 1) C 2 - C 3 2.63 1.27 0.052 8. BD ( 1) C 3 - C 4 /241. BD*( 1) C 2 - H 13 2.37 1.15 0.047 8. BD ( 1) C 3 - C 4 /243. BD*( 1) C 3 - H 12 0.99 1.14 0.030 8. BD ( 1) C 3 - C 4 /244. BD*( 1) C 4 - C 5 3.03 1.27 0.055 8. BD ( 1) C 3 - C 4 /246. BD*( 1) C 4 - H 11 1.04 1.14 0.031 8. BD ( 1) C 3 - C 4 /248. BD*( 1) C 5 - C 8 3.26 1.16 0.055 9. BD ( 1) C 3 - H 12 / 51. RY*( 1) C 2 1.43 1.77 0.045 9. BD ( 1) C 3 - H 12 / 95. RY*( 1) C 4 1.49 1.83 0.047 9. BD ( 1) C 3 - H 12 / 99. RY*( 5) C 4 0.64 2.56 0.036 9. BD ( 1) C 3 - H 12 /235. BD*( 1) C 1 - C 2 3.82 1.08 0.057 9. BD ( 1) C 3 - H 12 /239. BD*( 1) C 2 - C 3 0.63 1.08 0.023 9. BD ( 1) C 3 - H 12 /241. BD*( 1) C 2 - H 13 0.51 0.96 0.020 9. BD ( 1) C 3 - H 12 /242. BD*( 1) C 3 - C 4 0.63 1.08 0.023 9. BD ( 1) C 3 - H 12 /244. BD*( 1) C 4 - C 5 3.74 1.08 0.057 10. BD ( 1) C 4 - C 5 / 73. RY*( 1) C 3 1.56 1.96 0.050 10. BD ( 1) C 4 - C 5 / 74. RY*( 2) C 3 1.42 2.01 0.048 10. BD ( 1) C 4 - C 5 /139. RY*( 1) C 6 1.29 2.05 0.046 10. BD ( 1) C 4 - C 5 /166. RY*( 1) C 8 0.50 1.89 0.028 10. BD ( 1) C 4 - C 5 /168. RY*( 3) C 8 0.59 2.05 0.031 10. BD ( 1) C 4 - C 5 /242. BD*( 1) C 3 - C 4 2.70 1.27 0.052 10. BD ( 1) C 4 - C 5 /243. BD*( 1) C 3 - H 12 2.34 1.14 0.046 10. BD ( 1) C 4 - C 5 /246. BD*( 1) C 4 - H 11 0.91 1.14 0.029 10. BD ( 1) C 4 - C 5 /247. BD*( 1) C 5 - C 6 3.96 1.26 0.063 10. BD ( 1) C 4 - C 5 /248. BD*( 1) C 5 - C 8 1.39 1.15 0.036 10. BD ( 1) C 4 - C 5 /249. BD*( 1) C 6 - H 7 2.23 1.14 0.045 10. BD ( 1) C 4 - C 5 /250. BD*( 1) C 8 - O 9 1.54 1.29 0.040 11. BD ( 2) C 4 - C 5 / 75. RY*( 3) C 3 1.03 0.71 0.027 11. BD ( 2) C 4 - C 5 /142. RY*( 4) C 6 1.56 0.85 0.036 11. BD ( 2) C 4 - C 5 /172. RY*( 7) C 8 0.52 0.84 0.021 11. BD ( 2) C 4 - C 5 /237. BD*( 2) C 1 - C 6 19.69 0.29 0.069 11. BD ( 2) C 4 - C 5 /240. BD*( 2) C 2 - C 3 17.42 0.28 0.064 11. BD ( 2) C 4 - C 5 /251. BD*( 2) C 8 - O 9 23.59 0.26 0.074 12. BD ( 1) C 4 - H 11 / 73. RY*( 1) C 3 1.36 1.78 0.044 12. BD ( 1) C 4 - H 11 /117. RY*( 1) C 5 1.60 1.91 0.049 12. BD ( 1) C 4 - H 11 /239. BD*( 1) C 2 - C 3 3.69 1.09 0.057 12. BD ( 1) C 4 - H 11 /242. BD*( 1) C 3 - C 4 0.65 1.09 0.024 12. BD ( 1) C 4 - H 11 /244. BD*( 1) C 4 - C 5 0.67 1.08 0.024 12. BD ( 1) C 4 - H 11 /247. BD*( 1) C 5 - C 6 4.64 1.08 0.063 13. BD ( 1) C 5 - C 6 / 29. RY*( 1) C 1 1.42 1.96 0.047 13. BD ( 1) C 5 - C 6 / 30. RY*( 2) C 1 1.41 2.03 0.048 13. BD ( 1) C 5 - C 6 / 95. RY*( 1) C 4 1.08 2.01 0.042 13. BD ( 1) C 5 - C 6 /166. RY*( 1) C 8 1.13 1.88 0.041 13. BD ( 1) C 5 - C 6 /236. BD*( 1) C 1 - C 6 2.68 1.27 0.052 13. BD ( 1) C 5 - C 6 /238. BD*( 1) C 1 - H 14 2.38 1.14 0.047 13. BD ( 1) C 5 - C 6 /244. BD*( 1) C 4 - C 5 3.90 1.26 0.063 13. BD ( 1) C 5 - C 6 /246. BD*( 1) C 4 - H 11 2.33 1.13 0.046 13. BD ( 1) C 5 - C 6 /248. BD*( 1) C 5 - C 8 1.77 1.15 0.041 13. BD ( 1) C 5 - C 6 /249. BD*( 1) C 6 - H 7 0.93 1.14 0.029 13. BD ( 1) C 5 - C 6 /252. BD*( 1) C 8 - H 10 1.01 1.06 0.029 14. BD ( 1) C 5 - C 8 / 95. RY*( 1) C 4 1.68 1.98 0.052 14. BD ( 1) C 5 - C 8 /139. RY*( 1) C 6 1.35 2.02 0.047 14. BD ( 1) C 5 - C 8 /188. RY*( 1) O 9 1.17 1.56 0.038 14. BD ( 1) C 5 - C 8 /236. BD*( 1) C 1 - C 6 2.23 1.25 0.047 14. BD ( 1) C 5 - C 8 /242. BD*( 1) C 3 - C 4 2.30 1.24 0.048 14. BD ( 1) C 5 - C 8 /244. BD*( 1) C 4 - C 5 2.08 1.23 0.045 14. BD ( 1) C 5 - C 8 /247. BD*( 1) C 5 - C 6 1.91 1.23 0.043 14. BD ( 1) C 5 - C 8 /250. BD*( 1) C 8 - O 9 0.93 1.27 0.031 15. BD ( 1) C 6 - H 7 / 29. RY*( 1) C 1 1.34 1.78 0.044 15. BD ( 1) C 6 - H 7 /117. RY*( 1) C 5 1.14 1.91 0.042 15. BD ( 1) C 6 - H 7 /118. RY*( 2) C 5 0.79 1.95 0.035 15. BD ( 1) C 6 - H 7 /235. BD*( 1) C 1 - C 2 3.81 1.08 0.057 15. BD ( 1) C 6 - H 7 /236. BD*( 1) C 1 - C 6 0.71 1.09 0.025 15. BD ( 1) C 6 - H 7 /238. BD*( 1) C 1 - H 14 0.53 0.95 0.020 15. BD ( 1) C 6 - H 7 /244. BD*( 1) C 4 - C 5 4.62 1.08 0.063 15. BD ( 1) C 6 - H 7 /247. BD*( 1) C 5 - C 6 0.70 1.07 0.024 16. BD ( 1) C 8 - O 9 /118. RY*( 2) C 5 1.29 2.51 0.051 16. BD ( 1) C 8 - O 9 /166. RY*( 1) C 8 1.34 2.26 0.049 16. BD ( 1) C 8 - O 9 /244. BD*( 1) C 4 - C 5 1.21 1.64 0.040 16. BD ( 1) C 8 - O 9 /248. BD*( 1) C 5 - C 8 1.06 1.53 0.036 17. BD ( 2) C 8 - O 9 /245. BD*( 2) C 4 - C 5 4.57 0.41 0.043 18. BD ( 1) C 8 - H 10 /117. RY*( 1) C 5 1.42 1.92 0.047 18. BD ( 1) C 8 - H 10 /188. RY*( 1) O 9 1.56 1.42 0.042 18. BD ( 1) C 8 - H 10 /247. BD*( 1) C 5 - C 6 4.21 1.09 0.061 19. CR ( 1) C 1 / 52. RY*( 2) C 2 1.50 11.37 0.117 19. CR ( 1) C 1 /139. RY*( 1) C 6 0.50 11.38 0.067 19. CR ( 1) C 1 /140. RY*( 2) C 6 1.04 11.07 0.096 19. CR ( 1) C 1 /239. BD*( 1) C 2 - C 3 0.69 10.60 0.077 19. CR ( 1) C 1 /247. BD*( 1) C 5 - C 6 0.70 10.59 0.077 20. CR ( 1) C 2 / 30. RY*( 2) C 1 1.44 11.37 0.114 20. CR ( 1) C 2 / 74. RY*( 2) C 3 1.40 11.35 0.113 20. CR ( 1) C 2 /236. BD*( 1) C 1 - C 6 0.70 10.62 0.077 20. CR ( 1) C 2 /242. BD*( 1) C 3 - C 4 0.71 10.61 0.078 21. CR ( 1) C 3 / 52. RY*( 2) C 2 1.50 11.37 0.117 21. CR ( 1) C 3 / 96. RY*( 2) C 4 1.23 11.03 0.104 21. CR ( 1) C 3 /235. BD*( 1) C 1 - C 2 0.70 10.60 0.077 21. CR ( 1) C 3 /244. BD*( 1) C 4 - C 5 0.70 10.60 0.077 22. CR ( 1) C 4 / 74. RY*( 2) C 3 1.65 11.35 0.122 22. CR ( 1) C 4 /117. RY*( 1) C 5 1.40 11.43 0.113 22. CR ( 1) C 4 /118. RY*( 2) C 5 0.79 11.47 0.085 22. CR ( 1) C 4 /239. BD*( 1) C 2 - C 3 0.70 10.61 0.077 22. CR ( 1) C 4 /247. BD*( 1) C 5 - C 6 0.88 10.60 0.087 22. CR ( 1) C 4 /248. BD*( 1) C 5 - C 8 0.66 10.49 0.075 23. CR ( 1) C 5 / 96. RY*( 2) C 4 1.54 11.04 0.116 23. CR ( 1) C 5 /140. RY*( 2) C 6 1.56 11.08 0.117 23. CR ( 1) C 5 /168. RY*( 3) C 8 0.53 11.39 0.070 23. CR ( 1) C 5 /170. RY*( 5) C 8 0.52 11.66 0.070 23. CR ( 1) C 5 /236. BD*( 1) C 1 - C 6 0.63 10.62 0.073 23. CR ( 1) C 5 /242. BD*( 1) C 3 - C 4 0.65 10.61 0.074 24. CR ( 1) C 6 / 30. RY*( 2) C 1 1.59 11.37 0.120 24. CR ( 1) C 6 /118. RY*( 2) C 5 2.09 11.47 0.138 24. CR ( 1) C 6 /235. BD*( 1) C 1 - C 2 0.72 10.60 0.078 24. CR ( 1) C 6 /244. BD*( 1) C 4 - C 5 0.87 10.60 0.086 24. CR ( 1) C 6 /248. BD*( 1) C 5 - C 8 0.70 10.48 0.078 25. CR ( 1) C 8 /117. RY*( 1) C 5 0.94 11.53 0.093 25. CR ( 1) C 8 /244. BD*( 1) C 4 - C 5 0.60 10.70 0.072 25. CR ( 1) C 8 /247. BD*( 1) C 5 - C 6 0.68 10.69 0.077 26. CR ( 1) O 9 /166. RY*( 1) C 8 5.57 20.05 0.299 26. CR ( 1) O 9 /248. BD*( 1) C 5 - C 8 0.52 19.32 0.091 27. LP ( 1) O 9 /166. RY*( 1) C 8 13.49 1.89 0.143 27. LP ( 1) O 9 /178. RY*( 13) C 8 0.81 2.52 0.040 27. LP ( 1) O 9 /248. BD*( 1) C 5 - C 8 1.27 1.16 0.035 28. LP ( 2) O 9 /167. RY*( 2) C 8 1.90 2.02 0.057 28. LP ( 2) O 9 /174. RY*( 9) C 8 0.52 1.09 0.022 28. LP ( 2) O 9 /248. BD*( 1) C 5 - C 8 17.34 0.73 0.102 28. LP ( 2) O 9 /252. BD*( 1) C 8 - H 10 21.78 0.64 0.107 237. BD*( 2) C 1 - C 6 / 31. RY*( 3) C 1 1.46 0.45 0.062 237. BD*( 2) C 1 - C 6 /142. RY*( 4) C 6 0.96 0.56 0.056 240. BD*( 2) C 2 - C 3 / 55. RY*( 5) C 2 2.21 0.45 0.072 240. BD*( 2) C 2 - C 3 / 75. RY*( 3) C 3 2.31 0.43 0.071 240. BD*( 2) C 2 - C 3 / 90. RY*( 18) C 3 0.63 0.39 0.036 245. BD*( 2) C 4 - C 5 / 98. RY*( 4) C 4 2.83 0.43 0.072 245. BD*( 2) C 4 - C 5 /111. RY*( 17) C 4 0.51 0.34 0.027 245. BD*( 2) C 4 - C 5 /120. RY*( 4) C 5 1.10 0.65 0.055 245. BD*( 2) C 4 - C 5 /142. RY*( 4) C 6 0.56 0.57 0.037 251. BD*( 2) C 8 - O 9 /172. RY*( 7) C 8 1.15 0.59 0.093 251. BD*( 2) C 8 - O 9 /245. BD*( 2) C 4 - C 5 68.07 0.02 0.072 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6O) 1. BD ( 1) C 1 - C 2 1.97983 -0.70927 236(g),249(v),239(g),243(v) 140(v),74(v),73(v),238(g) 241(g),139(v) 2. BD ( 1) C 1 - C 6 1.97944 -0.71521 248(v),247(g),235(g),241(v) 117(v),51(v),52(v),249(g) 238(g) 3. BD ( 2) C 1 - C 6 1.65813 -0.26556 240(v),245(v),55(v) 4. BD ( 1) C 1 - H 14 1.97934 -0.52386 247(v),239(v),139(v),51(v) 236(g),143(v),235(g),241(v) 5. BD ( 1) C 2 - C 3 1.97981 -0.71203 242(g),246(v),235(g),238(v) 96(v),30(v),29(v),243(g) 95(v),241(g) 6. BD ( 2) C 2 - C 3 1.63874 -0.26445 245(v),237(v),31(v),98(v) 7. BD ( 1) C 2 - H 13 1.97952 -0.52589 242(v),236(v),73(v),29(v) 239(g),243(v),238(v),235(g) 8. BD ( 1) C 3 - C 4 1.97936 -0.71415 248(v),244(g),239(g),241(v) 118(v),51(v),52(v),246(g) 243(g) 9. BD ( 1) C 3 - H 12 1.97937 -0.52450 235(v),244(v),95(v),51(v) 99(v),239(g),242(g),241(v) 10. BD ( 1) C 4 - C 5 1.97507 -0.71025 247(g),242(g),243(v),249(v) 73(v),250(v),74(v),248(g) 139(v),246(g),168(v) 11. BD ( 2) C 4 - C 5 1.63061 -0.26603 251(v),237(v),240(v),142(v) 75(v),172(v) 12. BD ( 1) C 4 - H 11 1.97822 -0.52922 247(v),239(v),117(v),73(v) 244(g),242(g) 13. BD ( 1) C 5 - C 6 1.97363 -0.70611 244(g),236(g),238(v),246(v) 248(g),30(v),29(v),166(v) 95(v),252(v),249(g) 14. BD ( 1) C 5 - C 8 1.98205 -0.68197 242(v),236(v),244(g),247(g) 95(v),139(v),188(v),250(g) 15. BD ( 1) C 6 - H 7 1.97835 -0.52464 244(v),235(v),29(v),117(v) 118(v),236(g),247(g),238(v) 16. BD ( 1) C 8 - O 9 1.99592 -1.08424 166(g),118(v),244(v),248(g) 17. BD ( 2) C 8 - O 9 1.98161 -0.39624 245(v) 18. BD ( 1) C 8 - H 10 1.98641 -0.54246 247(v),188(v),117(v) 19. CR ( 1) C 1 1.99916 -10.04294 52(v),140(v),247(v),239(v) 139(v) 20. CR ( 1) C 2 1.99916 -10.04771 30(v),74(v),242(v),236(v) 21. CR ( 1) C 3 1.99916 -10.04261 52(v),96(v),244(v),235(v) 22. CR ( 1) C 4 1.99908 -10.04683 74(v),117(v),247(v),118(v) 239(v),248(v) 23. CR ( 1) C 5 1.99896 -10.05149 140(v),96(v),242(v),236(v) 168(v),170(v) 24. CR ( 1) C 6 1.99906 -10.04340 118(v),30(v),244(v),235(v) 248(v) 25. CR ( 1) C 8 1.99935 -10.14452 117(v),247(v),244(v) 26. CR ( 1) O 9 1.99977 -18.87905 166(v),248(v) 27. LP ( 1) O 9 1.98548 -0.71769 166(v),248(v),178(v) 28. LP ( 2) O 9 1.89260 -0.28805 252(v),248(v),167(v),174(v) 29. RY*( 1) C 1 0.00641 1.25319 30. RY*( 2) C 1 0.00223 1.32701 31. RY*( 3) C 1 0.00071 0.47422 32. RY*( 4) C 1 0.00072 1.76331 33. RY*( 5) C 1 0.00056 1.80032 34. RY*( 6) C 1 0.00031 2.89719 35. RY*( 7) C 1 0.00019 2.14579 36. RY*( 8) C 1 0.00011 1.66221 37. RY*( 9) C 1 0.00008 1.54441 38. RY*( 10) C 1 0.00004 3.24973 39. RY*( 11) C 1 0.00001 2.75403 40. RY*( 12) C 1 0.00000 2.77294 41. RY*( 13) C 1 0.00000 20.65832 42. RY*( 14) C 1 0.00001 2.79894 43. RY*( 15) C 1 0.00000 1.24660 44. RY*( 16) C 1 0.00001 1.40627 45. RY*( 17) C 1 0.00001 1.56757 46. RY*( 18) C 1 0.00000 2.36330 47. RY*( 19) C 1 0.00000 2.16923 48. RY*( 20) C 1 0.00000 0.38688 49. RY*( 21) C 1 0.00000 2.13995 50. RY*( 22) C 1 0.00000 3.42375 51. RY*( 1) C 2 0.00644 1.24321 52. RY*( 2) C 2 0.00216 1.32500 53. RY*( 3) C 2 0.00078 1.70714 54. RY*( 4) C 2 0.00072 1.32570 55. RY*( 5) C 2 0.00069 0.46629 56. RY*( 6) C 2 0.00036 2.97197 57. RY*( 7) C 2 0.00017 2.22389 58. RY*( 8) C 2 0.00012 1.38406 59. RY*( 9) C 2 0.00005 2.44608 60. RY*( 10) C 2 0.00006 2.75511 61. RY*( 11) C 2 0.00001 3.03135 62. RY*( 12) C 2 0.00001 2.20271 63. RY*( 13) C 2 0.00001 1.94541 64. RY*( 14) C 2 0.00000 18.69965 65. RY*( 15) C 2 0.00000 3.32420 66. RY*( 16) C 2 0.00000 1.48260 67. RY*( 17) C 2 0.00000 1.28094 68. RY*( 18) C 2 0.00000 2.92701 69. RY*( 19) C 2 0.00001 2.52989 70. RY*( 20) C 2 0.00000 0.36293 71. RY*( 21) C 2 0.00000 2.76273 72. RY*( 22) C 2 0.00000 3.39876 73. RY*( 1) C 3 0.00656 1.24862 74. RY*( 2) C 3 0.00226 1.30029 75. RY*( 3) C 3 0.00079 0.44254 76. RY*( 4) C 3 0.00069 1.76819 77. RY*( 5) C 3 0.00057 1.79687 78. RY*( 6) C 3 0.00032 3.05329 79. RY*( 7) C 3 0.00018 1.95476 80. RY*( 8) C 3 0.00011 1.74296 81. RY*( 9) C 3 0.00009 1.50532 82. RY*( 10) C 3 0.00004 3.23181 83. RY*( 11) C 3 0.00001 3.21307 84. RY*( 12) C 3 0.00001 2.64022 85. RY*( 13) C 3 0.00002 3.04092 86. RY*( 14) C 3 0.00000 18.93728 87. RY*( 15) C 3 0.00000 1.51464 88. RY*( 16) C 3 0.00000 2.84368 89. RY*( 17) C 3 0.00000 1.22932 90. RY*( 18) C 3 0.00000 0.40646 91. RY*( 19) C 3 0.00000 2.77998 92. RY*( 20) C 3 0.00001 3.09192 93. RY*( 21) C 3 0.00001 0.60522 94. RY*( 22) C 3 0.00000 3.36453 95. RY*( 1) C 4 0.00641 1.30115 96. RY*( 2) C 4 0.00222 0.98976 97. RY*( 3) C 4 0.00094 1.81468 98. RY*( 4) C 4 0.00082 0.44112 99. RY*( 5) C 4 0.00058 2.03854 100. RY*( 6) C 4 0.00044 2.68192 101. RY*( 7) C 4 0.00022 2.43738 102. RY*( 8) C 4 0.00016 1.81750 103. RY*( 9) C 4 0.00009 2.51666 104. RY*( 10) C 4 0.00008 1.01342 105. RY*( 11) C 4 0.00006 1.83642 106. RY*( 12) C 4 0.00004 2.12093 107. RY*( 13) C 4 0.00002 2.97843 108. RY*( 14) C 4 0.00001 1.49677 109. RY*( 15) C 4 0.00000 18.95360 110. RY*( 16) C 4 0.00000 2.33167 111. RY*( 17) C 4 0.00000 0.35734 112. RY*( 18) C 4 0.00000 2.68416 113. RY*( 19) C 4 0.00000 2.80627 114. RY*( 20) C 4 0.00001 2.95144 115. RY*( 21) C 4 0.00000 2.88618 116. RY*( 22) C 4 0.00000 3.83373 117. RY*( 1) C 5 0.00776 1.38231 118. RY*( 2) C 5 0.00389 1.42440 119. RY*( 3) C 5 0.00109 1.38701 120. RY*( 4) C 5 0.00082 0.66748 121. RY*( 5) C 5 0.00077 2.33526 122. RY*( 6) C 5 0.00061 2.63239 123. RY*( 7) C 5 0.00046 2.53830 124. RY*( 8) C 5 0.00022 2.20295 125. RY*( 9) C 5 0.00022 1.73030 126. RY*( 10) C 5 0.00012 3.77445 127. RY*( 11) C 5 0.00009 2.81280 128. RY*( 12) C 5 0.00006 2.28290 129. RY*( 13) C 5 0.00006 1.87246 130. RY*( 14) C 5 0.00003 3.23613 131. RY*( 15) C 5 0.00002 2.44665 132. RY*( 16) C 5 0.00000 1.16137 133. RY*( 17) C 5 0.00000 2.78651 134. RY*( 18) C 5 0.00000 2.21025 135. RY*( 19) C 5 0.00000 19.27150 136. RY*( 20) C 5 0.00000 0.85999 137. RY*( 21) C 5 0.00000 0.92609 138. RY*( 22) C 5 0.00000 3.44220 139. RY*( 1) C 6 0.00649 1.33603 140. RY*( 2) C 6 0.00304 1.02759 141. RY*( 3) C 6 0.00090 1.65754 142. RY*( 4) C 6 0.00086 0.58412 143. RY*( 5) C 6 0.00059 2.09077 144. RY*( 6) C 6 0.00037 2.65293 145. RY*( 7) C 6 0.00030 1.73607 146. RY*( 8) C 6 0.00023 1.21849 147. RY*( 9) C 6 0.00015 2.07741 148. RY*( 10) C 6 0.00007 1.11539 149. RY*( 11) C 6 0.00005 2.29376 150. RY*( 12) C 6 0.00005 3.51904 151. RY*( 13) C 6 0.00002 1.75186 152. RY*( 14) C 6 0.00001 3.52150 153. RY*( 15) C 6 0.00000 0.83893 154. RY*( 16) C 6 0.00000 2.93490 155. RY*( 17) C 6 0.00001 3.79061 156. RY*( 18) C 6 0.00000 1.39605 157. RY*( 19) C 6 0.00000 2.80247 158. RY*( 20) C 6 0.00000 17.59585 159. RY*( 21) C 6 0.00001 3.00755 160. RY*( 22) C 6 0.00000 3.53416 161. RY*( 1) H 7 0.00125 1.33728 162. RY*( 2) H 7 0.00019 1.92516 163. RY*( 3) H 7 0.00017 2.05595 164. RY*( 4) H 7 0.00005 2.59288 165. RY*( 5) H 7 0.00003 2.50104 166. RY*( 1) C 8 0.01177 1.17480 167. RY*( 2) C 8 0.00404 1.73339 168. RY*( 3) C 8 0.00214 1.33723 169. RY*( 4) C 8 0.00118 2.06792 170. RY*( 5) C 8 0.00031 1.60911 171. RY*( 6) C 8 0.00018 4.09947 172. RY*( 7) C 8 0.00013 0.57879 173. RY*( 8) C 8 0.00013 2.33757 174. RY*( 9) C 8 0.00006 0.79940 175. RY*( 10) C 8 0.00003 5.77211 176. RY*( 11) C 8 0.00000 0.60520 177. RY*( 12) C 8 0.00001 3.25064 178. RY*( 13) C 8 0.00000 1.80573 179. RY*( 14) C 8 0.00000 2.75481 180. RY*( 15) C 8 0.00000 2.60536 181. RY*( 16) C 8 0.00001 2.19661 182. RY*( 17) C 8 0.00000 16.27743 183. RY*( 18) C 8 0.00000 2.56760 184. RY*( 19) C 8 0.00000 2.49653 185. RY*( 20) C 8 0.00000 2.34428 186. RY*( 21) C 8 0.00000 3.83641 187. RY*( 22) C 8 0.00000 1.53246 188. RY*( 1) O 9 0.00432 0.88104 189. RY*( 2) O 9 0.00079 0.98399 190. RY*( 3) O 9 0.00073 0.83419 191. RY*( 4) O 9 0.00017 1.46643 192. RY*( 5) O 9 0.00011 1.97086 193. RY*( 6) O 9 0.00006 1.89229 194. RY*( 7) O 9 0.00003 2.15972 195. RY*( 8) O 9 0.00003 1.35299 196. RY*( 9) O 9 0.00002 1.13045 197. RY*( 10) O 9 0.00001 1.38599 198. RY*( 11) O 9 0.00000 1.15539 199. RY*( 12) O 9 0.00000 4.86467 200. RY*( 13) O 9 0.00000 4.67976 201. RY*( 14) O 9 0.00000 6.35616 202. RY*( 15) O 9 0.00000 1.50756 203. RY*( 16) O 9 0.00000 6.48240 204. RY*( 17) O 9 0.00000 49.57236 205. RY*( 18) O 9 0.00000 6.71759 206. RY*( 19) O 9 0.00000 1.48959 207. RY*( 20) O 9 0.00000 6.69357 208. RY*( 21) O 9 0.00000 4.87838 209. RY*( 22) O 9 0.00000 6.72013 210. RY*( 1) H 10 0.00207 0.57608 211. RY*( 2) H 10 0.00015 2.18616 212. RY*( 3) H 10 0.00009 2.24332 213. RY*( 4) H 10 0.00007 1.70076 214. RY*( 5) H 10 0.00004 2.66690 215. RY*( 1) H 11 0.00085 1.42900 216. RY*( 2) H 11 0.00019 1.91678 217. RY*( 3) H 11 0.00018 1.91132 218. RY*( 4) H 11 0.00006 2.64905 219. RY*( 5) H 11 0.00003 2.49846 220. RY*( 1) H 12 0.00055 1.14775 221. RY*( 2) H 12 0.00019 1.91272 222. RY*( 3) H 12 0.00016 2.13112 223. RY*( 4) H 12 0.00005 2.54870 224. RY*( 5) H 12 0.00004 2.64397 225. RY*( 1) H 13 0.00038 1.19259 226. RY*( 2) H 13 0.00018 1.90716 227. RY*( 3) H 13 0.00016 2.14318 228. RY*( 4) H 13 0.00005 2.54743 229. RY*( 5) H 13 0.00003 2.58689 230. RY*( 1) H 14 0.00054 1.15979 231. RY*( 2) H 14 0.00019 1.91228 232. RY*( 3) H 14 0.00017 2.14097 233. RY*( 4) H 14 0.00004 2.58582 234. RY*( 5) H 14 0.00004 2.60115 235. BD*( 1) C 1 - C 2 0.01629 0.55253 236. BD*( 1) C 1 - C 6 0.01455 0.56876 237. BD*( 2) C 1 - C 6 0.27664 0.02040 240(v),245(v),31(g),142(g) 238. BD*( 1) C 1 - H 14 0.01409 0.43033 239. BD*( 1) C 2 - C 3 0.01600 0.55828 240. BD*( 2) C 2 - C 3 0.30619 0.01720 245(v),237(v),75(g),55(g) 90(g) 241. BD*( 1) C 2 - H 13 0.01331 0.43171 242. BD*( 1) C 3 - C 4 0.01472 0.56039 243. BD*( 1) C 3 - H 12 0.01396 0.42973 244. BD*( 1) C 4 - C 5 0.02216 0.55261 245. BD*( 2) C 4 - C 5 0.37427 0.01428 240(v),237(v),251(v),98(g) 120(g),142(v),111(g) 246. BD*( 1) C 4 - H 11 0.01487 0.42706 247. BD*( 1) C 5 - C 6 0.02555 0.54998 248. BD*( 1) C 5 - C 8 0.05658 0.44099 249. BD*( 1) C 6 - H 7 0.01496 0.43295 250. BD*( 1) C 8 - O 9 0.00387 0.58377 251. BD*( 2) C 8 - O 9 0.12337 -0.00925 245(v),172(g) 252. BD*( 1) C 8 - H 10 0.06071 0.35244 ------------------------------- Total Lewis 54.50721 ( 97.3343%) Valence non-Lewis 1.38208 ( 2.4680%) Rydberg non-Lewis 0.11071 ( 0.1977%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C7H6O1\ESSELMAN\10-Jul-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,S olvent=Methanol)\\C7H6O benzadehyde (MeOH)\\0,1\C\C,1,1.396645415\C,2, 1.392228888,1,120.4152519\C,3,1.389707226,2,119.6838136,1,0.,0\C,4,1.3 9811259,3,120.162344,2,0.,0\C,1,1.385699566,2,119.9836682,3,0.,0\H,6,1 .082821757,1,120.9311449,2,180.,0\C,5,1.47224865,6,121.1863213,1,180., 0\O,8,1.21705469,5,125.1199537,6,0.,0\H,8,1.106482286,5,114.7628296,6, 180.,0\H,4,1.084584943,5,119.5682268,6,180.,0\H,3,1.08286019,4,120.156 2619,5,180.,0\H,2,1.083433747,1,119.7620494,6,180.,0\H,1,1.083115375,2 ,119.9344048,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-345.685 0176\RMSD=8.517e-09\Dipole=-0.9010853,0.,1.629906\Quadrupole=3.2372976 ,-1.5268436,-1.710454,0.,5.5073333,0.\PG=CS [SG(C7H6O1)]\\@ The archive entry for this job was punched. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 4 minutes 53.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.2 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 10 21:16:20 2025.