Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199149/Gau-1601239.inp" -scrdir="/scratch/webmo-1704971/199149/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1601240. 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 2-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------- C7H6O3 salicylic acid --------------------- 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 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 O 7 B7 2 A6 3 D5 0 H 8 B8 7 A7 2 D6 0 H 6 B9 7 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 O 1 B13 2 A12 3 D11 0 O 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 Variables: B1 1.46181 B2 1.40495 B3 1.3799 B4 1.39964 B5 1.38187 B6 1.41471 B7 1.34165 B8 0.98405 B9 1.08244 B10 1.08386 B11 1.08221 B12 1.08151 B13 1.2257 B14 1.3485 B15 0.9698 A1 121.7951 A2 120.87525 A3 119.29551 A4 121.03996 A5 119.33283 A6 122.77776 A7 107.59357 A8 118.2655 A9 119.72359 A10 120.37071 A11 120.4837 A12 124.49044 A13 114.96295 A14 106.52245 D1 180. D2 0. D3 0. D4 0. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 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 1.461811 3 6 0 1.194120 0.000000 2.202056 4 6 0 1.171967 0.000000 3.581780 5 6 0 -0.059509 0.000000 4.246961 6 6 0 -1.249136 0.000000 3.543855 7 6 0 -1.238858 0.000000 2.144909 8 8 0 -2.419589 0.000000 1.507816 9 1 0 -2.235930 0.000000 0.541061 10 1 0 -2.206245 0.000000 4.049433 11 1 0 -0.085006 0.000000 5.330523 12 1 0 2.097124 0.000000 4.143259 13 1 0 2.134826 0.000000 1.668445 14 8 0 -1.010249 0.000000 -0.694077 15 8 0 1.222522 0.000000 -0.569109 16 1 0 1.080173 0.000000 -1.528403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461811 0.000000 3 C 2.504989 1.404950 0.000000 4 C 3.768641 2.422349 1.379902 0.000000 5 C 4.247378 2.785785 2.398588 1.399643 0.000000 6 C 3.757559 2.428013 2.787459 2.421400 1.381872 7 C 2.476975 1.414705 2.433649 2.806541 2.410287 8 O 2.850951 2.420027 3.679791 4.147361 3.615645 9 H 2.300463 2.418091 3.811055 4.567246 4.297732 10 H 4.611445 3.400486 3.869791 3.410428 2.155804 11 H 5.331201 3.869646 3.379863 2.153621 1.083862 12 H 4.643762 3.404129 2.140955 1.082208 2.159125 13 H 2.709463 2.144803 1.081512 2.141950 3.385831 14 O 1.225703 2.380852 3.639619 4.800523 5.031676 15 O 1.348498 2.370485 2.771311 4.151197 4.983788 16 H 1.871574 3.179332 3.732198 5.111007 5.886739 6 7 8 9 10 6 C 0.000000 7 C 1.398983 0.000000 8 O 2.348492 1.341646 0.000000 9 H 3.160781 1.888513 0.984046 0.000000 10 H 1.082436 2.136129 2.550555 3.508497 0.000000 11 H 2.132459 3.388142 4.479215 5.250278 2.478074 12 H 3.399521 3.888724 5.229365 5.634819 4.304392 13 H 3.868897 3.407163 4.557247 4.513812 4.951162 14 O 4.244660 2.848176 2.614302 1.740074 4.891962 15 O 4.798497 3.663917 4.192684 3.632268 5.752163 16 H 5.581530 4.344091 4.633246 3.908864 6.474009 11 12 13 14 15 11 H 0.000000 12 H 2.484207 0.000000 13 H 4.282344 2.475102 0.000000 14 O 6.095234 5.749399 3.933575 0.000000 15 O 6.042789 4.792843 2.416392 2.236266 0.000000 16 H 6.957191 5.762112 3.366323 2.250770 0.969797 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 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 -1.152991 1.214905 -0.000000 2 6 0 0.000000 0.316293 -0.000000 3 6 0 1.317917 0.803098 -0.000000 4 6 0 2.392545 -0.062526 0.000000 5 6 0 2.160181 -1.442746 0.000000 6 6 0 0.874319 -1.948837 0.000000 7 6 0 -0.222769 -1.080763 0.000000 8 8 0 -1.451096 -1.620418 0.000000 9 1 0 -2.100716 -0.881269 -0.000000 10 1 0 0.684731 -3.014540 0.000000 11 1 0 2.999158 -2.128949 0.000000 12 1 0 3.404124 0.322029 0.000000 13 1 0 1.475312 1.873096 -0.000000 14 8 0 -2.321464 0.844746 -0.000000 15 8 0 -0.850356 2.529005 -0.000000 16 1 0 -1.694496 3.006430 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3513230 1.2248865 0.8053510 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 15 0 S 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 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 503.6145947407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 2.40D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 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') (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -496.218953449 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19159 -19.15605 -19.13804 -10.32984 -10.25951 Alpha occ. eigenvalues -- -10.20215 -10.19682 -10.19670 -10.18391 -10.18325 Alpha occ. eigenvalues -- -1.13521 -1.07757 -1.03934 -0.87586 -0.79018 Alpha occ. eigenvalues -- -0.76061 -0.68398 -0.63706 -0.61969 -0.55708 Alpha occ. eigenvalues -- -0.53601 -0.51849 -0.49158 -0.47917 -0.47534 Alpha occ. eigenvalues -- -0.45321 -0.42537 -0.42317 -0.40677 -0.39214 Alpha occ. eigenvalues -- -0.36494 -0.35708 -0.34882 -0.30746 -0.28028 Alpha occ. eigenvalues -- -0.24450 Alpha virt. eigenvalues -- -0.07033 -0.01762 -0.00788 0.00615 0.02352 Alpha virt. eigenvalues -- 0.02853 0.02881 0.04399 0.04556 0.05487 Alpha virt. eigenvalues -- 0.06763 0.07562 0.07760 0.08783 0.09177 Alpha virt. eigenvalues -- 0.11890 0.11986 0.12918 0.13029 0.13910 Alpha virt. eigenvalues -- 0.14030 0.14710 0.16043 0.16371 0.16569 Alpha virt. eigenvalues -- 0.16786 0.17821 0.18654 0.19060 0.20007 Alpha virt. eigenvalues -- 0.20032 0.20734 0.21647 0.22082 0.22734 Alpha virt. eigenvalues -- 0.22928 0.23595 0.24815 0.24871 0.25658 Alpha virt. eigenvalues -- 0.26384 0.26649 0.27638 0.27943 0.29159 Alpha virt. eigenvalues -- 0.29966 0.30946 0.31158 0.32623 0.33492 Alpha virt. eigenvalues -- 0.34764 0.36451 0.37203 0.38776 0.40755 Alpha virt. eigenvalues -- 0.42448 0.44467 0.45858 0.47010 0.48689 Alpha virt. eigenvalues -- 0.50033 0.51106 0.51907 0.52227 0.52793 Alpha virt. eigenvalues -- 0.52928 0.55550 0.56222 0.57098 0.57340 Alpha virt. eigenvalues -- 0.59143 0.59814 0.61895 0.62163 0.62413 Alpha virt. eigenvalues -- 0.63339 0.64232 0.66549 0.67882 0.69264 Alpha virt. eigenvalues -- 0.70540 0.71425 0.72378 0.74105 0.75198 Alpha virt. eigenvalues -- 0.77096 0.77981 0.79518 0.79576 0.79902 Alpha virt. eigenvalues -- 0.82170 0.82899 0.83050 0.84792 0.86193 Alpha virt. eigenvalues -- 0.88249 0.91688 0.95398 0.96857 0.97426 Alpha virt. eigenvalues -- 0.98224 1.01057 1.02916 1.03190 1.03716 Alpha virt. eigenvalues -- 1.07355 1.08745 1.11135 1.12574 1.12826 Alpha virt. eigenvalues -- 1.14160 1.15322 1.16163 1.17922 1.17931 Alpha virt. eigenvalues -- 1.21145 1.24303 1.25234 1.27049 1.29183 Alpha virt. eigenvalues -- 1.29622 1.31606 1.31943 1.33644 1.34269 Alpha virt. eigenvalues -- 1.36914 1.37911 1.38580 1.45212 1.47334 Alpha virt. eigenvalues -- 1.50309 1.52844 1.53846 1.54396 1.56012 Alpha virt. eigenvalues -- 1.57460 1.58901 1.60599 1.63736 1.67058 Alpha virt. eigenvalues -- 1.67728 1.70464 1.76311 1.79270 1.80912 Alpha virt. eigenvalues -- 1.82803 1.87550 1.88365 1.91394 1.91698 Alpha virt. eigenvalues -- 1.99347 2.03619 2.04120 2.08105 2.10742 Alpha virt. eigenvalues -- 2.14053 2.18866 2.22569 2.25290 2.29955 Alpha virt. eigenvalues -- 2.33075 2.35514 2.40538 2.45300 2.50148 Alpha virt. eigenvalues -- 2.60413 2.62258 2.62870 2.63646 2.65660 Alpha virt. eigenvalues -- 2.67995 2.69156 2.71729 2.74141 2.76048 Alpha virt. eigenvalues -- 2.76142 2.77452 2.81179 2.82689 2.84027 Alpha virt. eigenvalues -- 2.88457 2.90638 2.92918 2.95072 3.03153 Alpha virt. eigenvalues -- 3.06931 3.07769 3.09926 3.12027 3.13373 Alpha virt. eigenvalues -- 3.16413 3.23012 3.24614 3.26253 3.26789 Alpha virt. eigenvalues -- 3.30172 3.30339 3.32743 3.34382 3.38145 Alpha virt. eigenvalues -- 3.40279 3.42912 3.44203 3.45238 3.50340 Alpha virt. eigenvalues -- 3.52495 3.54780 3.56068 3.58222 3.58264 Alpha virt. eigenvalues -- 3.60517 3.60886 3.61533 3.67328 3.68115 Alpha virt. eigenvalues -- 3.70687 3.74280 3.76150 3.76314 3.78633 Alpha virt. eigenvalues -- 3.84526 3.85754 3.91565 3.93548 3.94430 Alpha virt. eigenvalues -- 3.99200 4.03198 4.05577 4.11251 4.17240 Alpha virt. eigenvalues -- 4.43111 4.55547 4.62750 4.77692 4.85612 Alpha virt. eigenvalues -- 4.94468 5.01254 5.03326 5.24996 5.29689 Alpha virt. eigenvalues -- 5.52673 5.59429 5.84855 5.98170 6.12616 Alpha virt. eigenvalues -- 6.73451 6.78596 6.85025 6.94654 6.96560 Alpha virt. eigenvalues -- 6.96621 7.00941 7.05653 7.05916 7.14986 Alpha virt. eigenvalues -- 7.24238 7.29059 7.33341 7.36551 7.43418 Alpha virt. eigenvalues -- 23.68628 23.95210 24.00712 24.06787 24.13305 Alpha virt. eigenvalues -- 24.15819 24.17845 49.91716 50.00910 50.07082 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19159 -19.15605 -19.13804 -10.32984 -10.25951 1 1 C 1S 0.00002 -0.00001 0.00001 0.56311 0.00003 2 2S -0.00009 0.00004 -0.00005 0.46290 0.00010 3 2PX -0.00003 0.00003 -0.00024 -0.00022 0.00011 4 2PY 0.00010 0.00006 -0.00004 0.00089 -0.00021 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00059 0.00090 0.02300 -0.00192 7 3PX 0.00054 -0.00033 -0.00053 -0.00126 -0.00133 8 3PY 0.00117 -0.00019 -0.00039 -0.00221 0.00147 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.01550 0.01220 0.01567 0.00387 0.01790 11 4PX 0.00846 0.00494 -0.01266 -0.00510 0.00146 12 4PY 0.00819 -0.00441 -0.00926 -0.00109 0.00007 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00855 0.00356 0.00030 -0.02591 0.05633 15 5PX -0.00027 0.00103 -0.00000 -0.00855 0.00798 16 5PY 0.00365 -0.00018 0.00059 0.00313 -0.00596 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00008 0.00001 0.00018 -0.00119 0.00022 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 -0.00013 0.00000 0.00004 0.00045 -0.00011 22 6D-2 0.00008 0.00007 -0.00002 0.00031 0.00001 23 7D 0 -0.00143 -0.00008 -0.00114 -0.00170 -0.00208 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 0.00013 -0.00137 -0.00221 0.00150 0.00388 27 7D-2 -0.00100 -0.00025 -0.00060 0.00012 0.00307 28 2 C 1S -0.00001 -0.00000 -0.00000 0.00078 0.00237 29 2S 0.00006 0.00002 0.00001 0.00055 0.00198 30 2PX -0.00006 -0.00000 -0.00006 -0.00049 -0.00018 31 2PY 0.00009 -0.00002 0.00005 0.00042 -0.00076 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00045 -0.00017 0.00025 0.00267 0.00133 34 3PX 0.00049 -0.00001 0.00043 0.00158 0.00071 35 3PY -0.00074 0.00010 -0.00030 -0.00125 0.00249 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00459 0.01052 -0.00369 -0.01235 -0.00294 38 4PX -0.00195 0.01854 0.01356 0.00065 0.00397 39 4PY -0.01344 -0.01073 0.01410 0.00809 -0.00992 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00067 0.00033 -0.01566 0.05754 0.04769 42 5PX -0.02008 -0.00802 0.00786 0.02460 0.05282 43 5PY -0.01941 -0.01517 0.01238 0.01544 -0.01723 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00006 0.00001 0.00002 -0.00016 -0.00008 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 0.00011 0.00011 0.00008 -0.00024 49 6D-2 0.00004 0.00013 0.00007 -0.00035 0.00007 50 7D 0 0.00001 -0.00002 0.00025 0.00211 0.00174 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 -0.00011 -0.00174 -0.00213 -0.00137 0.00801 54 7D-2 0.00054 -0.00231 -0.00008 0.00852 -0.00274 55 3 C 1S -0.00000 0.00001 0.00001 -0.00003 -0.00005 56 2S 0.00002 -0.00006 -0.00004 0.00004 0.00004 57 2PX -0.00001 -0.00001 -0.00006 -0.00014 -0.00013 58 2PY 0.00006 -0.00006 0.00004 0.00010 -0.00022 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00018 0.00109 0.00085 -0.00126 -0.00151 61 3PX 0.00008 -0.00059 -0.00014 0.00112 0.00144 62 3PY -0.00030 0.00011 -0.00026 -0.00004 0.00167 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00452 -0.01555 -0.01424 -0.00169 0.00642 65 4PX -0.00525 0.00231 0.00531 0.00026 0.00089 66 4PY 0.00161 0.00732 0.00211 -0.00303 0.00369 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.05845 0.01664 0.00573 -0.09759 -0.08490 69 5PX -0.00768 -0.00925 0.01052 -0.00027 0.01600 70 5PY -0.00502 0.00189 -0.00437 0.01344 0.01207 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00003 -0.00003 -0.00002 0.00010 0.00015 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 -0.00005 0.00002 0.00007 0.00006 -0.00018 76 6D-2 -0.00002 0.00008 0.00003 -0.00003 -0.00000 77 7D 0 -0.00006 0.00035 0.00028 -0.00094 -0.00125 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 0.00063 0.00031 -0.00113 -0.00539 0.00189 81 7D-2 -0.00001 -0.00046 0.00065 0.00195 -0.00389 82 4 C 1S -0.00000 -0.00000 0.00000 -0.00001 -0.00013 83 2S 0.00001 0.00000 -0.00001 0.00001 0.00006 84 2PX -0.00001 0.00006 0.00002 -0.00014 -0.00009 85 2PY 0.00004 -0.00000 -0.00005 -0.00007 0.00001 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00006 -0.00025 0.00008 0.00015 -0.00192 88 3PX 0.00009 -0.00031 -0.00019 0.00064 0.00129 89 3PY -0.00025 -0.00005 0.00034 0.00041 -0.00015 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00302 0.00779 0.00428 0.00494 -0.00813 92 4PX -0.00077 -0.00376 -0.00195 -0.00118 0.00150 93 4PY 0.00113 -0.00078 -0.00163 -0.00049 0.00097 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S -0.02404 0.00902 -0.02200 0.05632 0.03183 96 5PX 0.00481 -0.00076 0.00467 -0.00998 -0.00350 97 5PY 0.00100 0.00158 -0.00487 0.00331 -0.00824 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00002 -0.00000 0.00001 0.00006 0.00001 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 0.00001 0.00003 -0.00001 -0.00005 0.00005 103 6D-2 0.00001 0.00004 0.00002 0.00007 0.00006 104 7D 0 -0.00009 -0.00014 -0.00017 -0.00026 0.00053 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 0.00014 -0.00028 -0.00046 -0.00228 0.00126 108 7D-2 0.00016 -0.00057 -0.00046 -0.00163 0.00095 109 5 C 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00005 110 2S -0.00000 0.00001 0.00000 0.00000 0.00003 111 2PX -0.00002 -0.00010 0.00002 0.00004 -0.00023 112 2PY -0.00002 0.00002 0.00002 -0.00003 0.00000 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S 0.00007 0.00030 -0.00000 -0.00016 -0.00093 115 3PX 0.00011 0.00045 -0.00002 -0.00015 0.00180 116 3PY 0.00007 -0.00016 -0.00010 0.00018 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91 4S 0.38258 92 4PX 0.21043 93 4PY 0.15654 94 4PZ 0.35931 95 5S 0.01614 96 5PX -0.00922 97 5PY 0.00466 98 5PZ 0.01742 99 6D 0 0.00170 100 6D+1 0.00091 101 6D-1 0.00151 102 6D+2 0.00554 103 6D-2 0.00562 104 7D 0 0.00358 105 7D+1 0.00704 106 7D-1 0.02095 107 7D+2 0.01883 108 7D-2 0.01659 109 5 C 1S 1.10330 110 2S 0.88517 111 2PX 0.24267 112 2PY 0.24302 113 2PZ 0.16329 114 3S 0.78477 115 3PX 0.52349 116 3PY 0.52833 117 3PZ 0.40293 118 4S 0.36311 119 4PX 0.18557 120 4PY 0.17231 121 4PZ 0.32745 122 5S 0.04844 123 5PX 0.02172 124 5PY -0.01608 125 5PZ 0.02467 126 6D 0 0.00168 127 6D+1 0.00141 128 6D-1 0.00157 129 6D+2 0.00549 130 6D-2 0.00554 131 7D 0 0.00337 132 7D+1 0.01540 133 7D-1 0.01930 134 7D+2 0.01317 135 7D-2 0.02308 136 6 C 1S 1.10320 137 2S 0.88516 138 2PX 0.24262 139 2PY 0.23513 140 2PZ 0.18294 141 3S 0.77219 142 3PX 0.52652 143 3PY 0.50848 144 3PZ 0.44336 145 4S 0.39291 146 4PX 0.18204 147 4PY 0.22767 148 4PZ 0.35939 149 5S -0.15817 150 5PX -0.05145 151 5PY -0.02942 152 5PZ 0.01089 153 6D 0 0.00172 154 6D+1 0.00153 155 6D-1 0.00076 156 6D+2 0.00470 157 6D-2 0.00597 158 7D 0 0.00263 159 7D+1 0.02244 160 7D-1 0.00580 161 7D+2 0.01519 162 7D-2 0.01539 163 7 C 1S 1.10349 164 2S 0.88481 165 2PX 0.21594 166 2PY 0.24573 167 2PZ 0.16885 168 3S 0.78464 169 3PX 0.47347 170 3PY 0.54214 171 3PZ 0.41684 172 4S 0.30988 173 4PX -0.09106 174 4PY 0.02731 175 4PZ 0.27533 176 5S 0.47940 177 5PX 0.09742 178 5PY 0.19772 179 5PZ 0.04604 180 6D 0 0.00244 181 6D+1 0.00470 182 6D-1 0.00246 183 6D+2 0.00892 184 6D-2 0.00918 185 7D 0 0.00530 186 7D+1 0.04785 187 7D-1 0.03245 188 7D+2 0.06224 189 7D-2 0.06267 190 8 O 1S 1.08386 191 2S 0.90896 192 2PX 0.27483 193 2PY 0.34089 194 2PZ 0.36679 195 3S 0.99333 196 3PX 0.60800 197 3PY 0.70522 198 3PZ 0.74775 199 4S 0.87780 200 4PX 0.38535 201 4PY 0.48877 202 4PZ 0.61470 203 5S 0.03965 204 5PX -0.01624 205 5PY 0.02003 206 5PZ 0.03189 207 6D 0 0.00043 208 6D+1 0.00017 209 6D-1 0.00019 210 6D+2 0.00046 211 6D-2 0.00128 212 7D 0 0.00312 213 7D+1 0.00502 214 7D-1 0.00318 215 7D+2 0.00476 216 7D-2 0.01235 217 9 H 1S 0.24961 218 2S 0.32806 219 3S -0.01467 220 4PX 0.02253 221 4PY 0.03213 222 4PZ 0.01665 223 10 H 1S 0.27852 224 2S 0.51890 225 3S 0.07235 226 4PX 0.00376 227 4PY 0.01769 228 4PZ 0.00645 229 11 H 1S 0.28064 230 2S 0.52328 231 3S 0.07616 232 4PX 0.01211 233 4PY 0.00936 234 4PZ 0.00577 235 12 H 1S 0.28055 236 2S 0.52596 237 3S 0.07792 238 4PX 0.01606 239 4PY 0.00524 240 4PZ 0.00673 241 13 H 1S 0.27962 242 2S 0.51307 243 3S 0.06308 244 4PX 0.00386 245 4PY 0.01844 246 4PZ 0.00580 247 14 O 1S 1.08392 248 2S 0.90895 249 2PX 0.30987 250 2PY 0.36588 251 2PZ 0.29819 252 3S 1.00470 253 3PX 0.65160 254 3PY 0.73965 255 3PZ 0.62597 256 4S 0.93584 257 4PX 0.37720 258 4PY 0.59540 259 4PZ 0.52333 260 5S 0.05674 261 5PX -0.00156 262 5PY 0.05927 263 5PZ 0.02334 264 6D 0 0.00047 265 6D+1 0.00060 266 6D-1 0.00006 267 6D+2 0.00117 268 6D-2 0.00084 269 7D 0 0.00201 270 7D+1 0.01108 271 7D-1 0.00079 272 7D+2 0.00738 273 7D-2 0.00643 274 15 O 1S 1.08388 275 2S 0.90904 276 2PX 0.33098 277 2PY 0.28235 278 2PZ 0.36672 279 3S 1.00154 280 3PX 0.68989 281 3PY 0.62272 282 3PZ 0.75042 283 4S 0.84791 284 4PX 0.46569 285 4PY 0.39421 286 4PZ 0.61364 287 5S -0.00229 288 5PX 0.00628 289 5PY 0.00740 290 5PZ 0.03620 291 6D 0 0.00044 292 6D+1 0.00015 293 6D-1 0.00017 294 6D+2 0.00092 295 6D-2 0.00084 296 7D 0 0.00297 297 7D+1 0.00200 298 7D-1 0.00503 299 7D+2 0.00830 300 7D-2 0.00825 301 16 H 1S 0.26287 302 2S 0.34086 303 3S 0.01977 304 4PX 0.02600 305 4PY 0.01645 306 4PZ 0.01694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.275413 -0.148198 0.144583 -0.169542 0.007174 -0.207449 2 C -0.148198 6.617437 -0.578950 0.332565 -0.593233 0.099030 3 C 0.144583 -0.578950 9.046200 -1.698666 0.300974 -0.787402 4 C -0.169542 0.332565 -1.698666 6.756291 0.272174 0.463229 5 C 0.007174 -0.593233 0.300974 0.272174 5.341181 0.218792 6 C -0.207449 0.099030 -0.787402 0.463229 0.218792 7.023925 7 C 0.032105 -0.575472 -0.152497 -0.258184 0.284190 -1.215073 8 O 0.019356 -0.104684 -0.038667 -0.009611 -0.017774 -0.335958 9 H -0.037997 -0.036082 -0.013616 0.000181 0.002920 0.103036 10 H -0.000204 0.028383 -0.007072 0.023173 -0.088663 0.500495 11 H 0.000307 0.001987 0.010781 -0.054213 0.423264 -0.060070 12 H 0.003805 0.035379 -0.062091 0.428556 -0.078074 0.029285 13 H -0.000922 -0.082102 0.468933 -0.060080 0.028091 -0.006725 14 O 0.288387 0.065474 0.003507 0.021947 -0.004494 0.083061 15 O 0.106321 0.225257 -0.200700 0.075043 -0.002448 -0.002513 16 H 0.042029 -0.055441 0.000781 -0.011250 0.000111 0.003921 7 8 9 10 11 12 1 C 0.032105 0.019356 -0.037997 -0.000204 0.000307 0.003805 2 C -0.575472 -0.104684 -0.036082 0.028383 0.001987 0.035379 3 C -0.152497 -0.038667 -0.013616 -0.007072 0.010781 -0.062091 4 C -0.258184 -0.009611 0.000181 0.023173 -0.054213 0.428556 5 C 0.284190 -0.017774 0.002920 -0.088663 0.423264 -0.078074 6 C -1.215073 -0.335958 0.103036 0.500495 -0.060070 0.029285 7 C 8.059731 0.532562 -0.037645 -0.110114 0.014171 -0.016016 8 O 0.532562 8.206370 0.266857 0.001710 -0.000579 0.000196 9 H -0.037645 0.266857 0.335705 0.000532 0.000029 -0.000005 10 H -0.110114 0.001710 0.000532 0.555929 -0.006270 -0.000351 11 H 0.014171 -0.000579 0.000029 -0.006270 0.583477 -0.005140 12 H -0.016016 0.000196 -0.000005 -0.000351 -0.005140 0.582323 13 H -0.013755 -0.000309 -0.000032 0.000085 -0.000420 -0.005440 14 O -0.170593 -0.015584 0.047984 -0.000015 -0.000002 0.000006 15 O 0.027321 -0.000775 0.001800 0.000042 -0.000007 0.000026 16 H 0.015438 -0.000556 0.000648 -0.000001 0.000000 -0.000002 13 14 15 16 1 C -0.000922 0.288387 0.106321 0.042029 2 C -0.082102 0.065474 0.225257 -0.055441 3 C 0.468933 0.003507 -0.200700 0.000781 4 C -0.060080 0.021947 0.075043 -0.011250 5 C 0.028091 -0.004494 -0.002448 0.000111 6 C -0.006725 0.083061 -0.002513 0.003921 7 C -0.013755 -0.170593 0.027321 0.015438 8 O -0.000309 -0.015584 -0.000775 -0.000556 9 H -0.000032 0.047984 0.001800 0.000648 10 H 0.000085 -0.000015 0.000042 -0.000001 11 H -0.000420 -0.000002 -0.000007 0.000000 12 H -0.005440 0.000006 0.000026 -0.000002 13 H 0.548908 -0.000316 0.008448 -0.000489 14 O -0.000316 8.332001 -0.078099 0.015853 15 O 0.008448 -0.078099 8.035249 0.240686 16 H -0.000489 0.015853 0.240686 0.431172 Mulliken charges: 1 1 C 0.644829 2 C 0.768649 3 C -0.436097 4 C -0.111614 5 C -0.094183 6 C 0.090417 7 C -0.416167 8 O -0.502553 9 H 0.365686 10 H 0.102342 11 H 0.092687 12 H 0.087544 13 H 0.116125 14 O -0.589116 15 O -0.435650 16 H 0.317101 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.644829 2 C 0.768649 3 C -0.319972 4 C -0.024070 5 C -0.001497 6 C 0.192759 7 C -0.416167 8 O -0.136866 14 O -0.589116 15 O -0.118549 Electronic spatial extent (au): = 1347.2037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7002 Y= 1.3921 Z= -0.0000 Tot= 2.1974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6686 YY= -51.4081 ZZ= -60.1187 XY= -5.9974 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0632 YY= 4.3237 ZZ= -4.3869 XY= -5.9974 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2578 YYY= 25.4998 ZZZ= -0.0000 XYY= -10.5825 XXY= 6.6728 XXZ= 0.0000 XZZ= -11.5644 YZZ= 5.0051 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.3276 YYYY= -676.9243 ZZZZ= -64.3975 XXXY= 112.0081 XXXZ= -0.0000 YYYX= 34.7474 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -235.2752 XXZZ= -172.9636 YYZZ= -147.6718 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 42.6653 N-N= 5.036145947407D+02 E-N=-2.168177942800D+03 KE= 4.943779930486D+02 Symmetry A' KE= 4.749275792998D+02 Symmetry A" KE= 1.945041374873D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.191589 29.127247 2 O -19.156052 29.126297 3 O -19.138045 29.126208 4 O -10.329835 15.958099 5 O -10.259507 15.955681 6 O -10.202152 15.950757 7 O -10.196817 15.951953 8 O -10.196700 15.952793 9 O -10.183908 15.951192 10 O -10.183246 15.952246 11 O -1.135208 2.510850 12 O -1.077569 2.561548 13 O -1.039345 2.885265 14 O -0.875865 1.568434 15 O -0.790185 1.659426 16 O -0.760613 1.747408 17 O -0.683981 1.803923 18 O -0.637062 1.632578 19 O -0.619689 1.776836 20 O -0.557085 1.590920 21 O -0.536013 1.643102 22 O -0.518489 2.373536 23 O -0.491579 1.658340 24 O -0.479170 1.582465 25 O -0.475340 1.573899 26 O -0.453209 1.558047 27 O -0.425370 2.046962 28 O -0.423171 1.572509 29 O -0.406772 1.967920 30 O -0.392135 1.631379 31 O -0.364941 1.720746 32 O -0.357077 1.440525 33 O -0.348822 2.353968 34 O -0.307464 2.500197 35 O -0.280284 1.233746 36 O -0.244499 1.541995 37 V -0.070333 1.679407 38 V -0.017618 1.429110 39 V -0.007877 0.501079 40 V 0.006153 0.337531 41 V 0.023517 0.310163 42 V 0.028526 1.675765 43 V 0.028806 0.398947 44 V 0.043987 0.318831 45 V 0.045563 0.241324 46 V 0.054872 0.289013 47 V 0.067627 0.332819 48 V 0.075619 0.289557 49 V 0.077597 0.277832 50 V 0.087833 0.322531 51 V 0.091774 0.347480 52 V 0.118897 0.446978 53 V 0.119857 0.390019 54 V 0.129181 0.587908 55 V 0.130292 0.411450 56 V 0.139095 0.373432 57 V 0.140303 0.693460 58 V 0.147104 0.965850 59 V 0.160430 0.946403 60 V 0.163708 0.719894 61 V 0.165687 0.640731 62 V 0.167864 0.669463 63 V 0.178207 0.794012 64 V 0.186544 0.966907 65 V 0.190602 0.671961 66 V 0.200068 0.779721 67 V 0.200317 0.532396 68 V 0.207344 0.865192 69 V 0.216468 0.759966 70 V 0.220823 0.840161 71 V 0.227340 0.573325 72 V 0.229285 1.200289 73 V 0.235951 1.184725 74 V 0.248152 0.500022 75 V 0.248711 0.850522 76 V 0.256575 0.689351 77 V 0.263839 0.767868 78 V 0.266488 0.971634 79 V 0.276377 1.110239 80 V 0.279426 1.353472 81 V 0.291591 0.699175 82 V 0.299663 0.947589 83 V 0.309458 0.799126 84 V 0.311581 1.087240 85 V 0.326232 1.472865 86 V 0.334916 1.339516 87 V 0.347643 1.078820 88 V 0.364507 1.568340 89 V 0.372030 1.287964 90 V 0.387764 1.116044 91 V 0.407550 1.699601 92 V 0.424483 1.582189 93 V 0.444673 1.497556 94 V 0.458576 1.547600 95 V 0.470095 1.064292 96 V 0.486892 1.722214 97 V 0.500330 1.532675 98 V 0.511060 1.612562 99 V 0.519071 1.357729 100 V 0.522270 1.567124 101 V 0.527928 1.631456 102 V 0.529283 1.291299 103 V 0.555502 1.533872 104 V 0.562220 1.348119 105 V 0.570976 1.658630 106 V 0.573397 1.397701 107 V 0.591434 1.403478 108 V 0.598139 1.691543 109 V 0.618949 1.392104 110 V 0.621631 2.035236 111 V 0.624135 1.795105 112 V 0.633392 1.450065 113 V 0.642316 1.802114 114 V 0.665488 1.594160 115 V 0.678817 1.582190 116 V 0.692636 1.806559 117 V 0.705397 1.954229 118 V 0.714250 1.387285 119 V 0.723783 2.072498 120 V 0.741046 1.873610 121 V 0.751977 1.424291 122 V 0.770956 2.190510 123 V 0.779808 2.151733 124 V 0.795181 1.837700 125 V 0.795762 1.515206 126 V 0.799017 2.115220 127 V 0.821698 1.749362 128 V 0.828987 1.617864 129 V 0.830500 1.958267 130 V 0.847918 1.929893 131 V 0.861932 2.183278 132 V 0.882493 1.560198 133 V 0.916877 1.708963 134 V 0.953978 1.819062 135 V 0.968566 1.740218 136 V 0.974258 1.664377 137 V 0.982243 1.655619 138 V 1.010569 2.026580 139 V 1.029163 2.627991 140 V 1.031895 1.943687 141 V 1.037156 1.829343 142 V 1.073549 1.956085 143 V 1.087455 2.202279 144 V 1.111348 1.893377 145 V 1.125743 2.616825 146 V 1.128256 2.309250 147 V 1.141596 2.262663 148 V 1.153219 1.881288 149 V 1.161632 2.461410 150 V 1.179220 1.991237 151 V 1.179308 2.280526 152 V 1.211448 2.269206 153 V 1.243033 1.983865 154 V 1.252341 2.354227 155 V 1.270493 2.423034 156 V 1.291835 2.187373 157 V 1.296219 2.789231 158 V 1.316062 2.623385 159 V 1.319427 2.080452 160 V 1.336435 2.454118 161 V 1.342686 2.413934 162 V 1.369142 2.570131 163 V 1.379106 2.265759 164 V 1.385798 2.580048 165 V 1.452125 3.176762 166 V 1.473342 2.499184 167 V 1.503091 3.080326 168 V 1.528441 3.061043 169 V 1.538462 2.387534 170 V 1.543957 3.332218 171 V 1.560117 2.667888 172 V 1.574598 2.943838 173 V 1.589013 2.787921 174 V 1.605995 3.071066 175 V 1.637355 2.863473 176 V 1.670579 2.373028 177 V 1.677284 2.430125 178 V 1.704639 3.227903 179 V 1.763114 3.205335 180 V 1.792701 2.708752 181 V 1.809116 3.242563 182 V 1.828034 3.384355 183 V 1.875502 3.429784 184 V 1.883653 2.909366 185 V 1.913944 2.745802 186 V 1.916982 3.385492 187 V 1.993471 2.952931 188 V 2.036186 3.546547 189 V 2.041200 2.825522 190 V 2.081050 3.414902 191 V 2.107418 3.072068 192 V 2.140528 3.214911 193 V 2.188662 3.084414 194 V 2.225686 4.189581 195 V 2.252896 3.185683 196 V 2.299553 3.944722 197 V 2.330745 4.021066 198 V 2.355136 4.103035 199 V 2.405375 4.274354 200 V 2.452996 4.167765 201 V 2.501479 3.873746 202 V 2.604133 4.158794 203 V 2.622582 6.240207 204 V 2.628698 4.177433 205 V 2.636459 4.079299 206 V 2.656600 3.645801 207 V 2.679947 4.187528 208 V 2.691560 4.215158 209 V 2.717288 4.385590 210 V 2.741410 4.181339 211 V 2.760485 4.177147 212 V 2.761418 6.131904 213 V 2.774517 4.216352 214 V 2.811790 4.474875 215 V 2.826888 6.256910 216 V 2.840274 6.271203 217 V 2.884571 6.162296 218 V 2.906375 5.049005 219 V 2.929182 6.303745 220 V 2.950719 5.061540 221 V 3.031532 5.373882 222 V 3.069310 4.763356 223 V 3.077691 5.229019 224 V 3.099260 6.254765 225 V 3.120270 5.050825 226 V 3.133731 5.381400 227 V 3.164130 5.411432 228 V 3.230124 5.145562 229 V 3.246137 5.197520 230 V 3.262530 5.002212 231 V 3.267893 4.944957 232 V 3.301718 5.813185 233 V 3.303386 5.034466 234 V 3.327427 5.065151 235 V 3.343821 5.687764 236 V 3.381450 5.064572 237 V 3.402787 6.261693 238 V 3.429124 6.628617 239 V 3.442033 6.265046 240 V 3.452379 5.206788 241 V 3.503396 5.773523 242 V 3.524950 6.459871 243 V 3.547803 6.360975 244 V 3.560678 5.314065 245 V 3.582223 5.313380 246 V 3.582640 6.308671 247 V 3.605170 5.362019 248 V 3.608860 5.365416 249 V 3.615333 6.375915 250 V 3.673279 5.968157 251 V 3.681148 5.381099 252 V 3.706873 6.596539 253 V 3.742797 6.603956 254 V 3.761502 6.224424 255 V 3.763143 5.541286 256 V 3.786329 6.289897 257 V 3.845256 6.429176 258 V 3.857545 6.103888 259 V 3.915655 6.226979 260 V 3.935483 6.095490 261 V 3.944297 6.128484 262 V 3.992004 6.029457 263 V 4.031978 6.526322 264 V 4.055769 6.372470 265 V 4.112508 6.194489 266 V 4.172397 6.700118 267 V 4.431109 6.995531 268 V 4.555468 7.206089 269 V 4.627497 7.156252 270 V 4.776924 7.666112 271 V 4.856124 8.224395 272 V 4.944678 11.772043 273 V 5.012541 11.804108 274 V 5.033261 11.811898 275 V 5.249964 9.318236 276 V 5.296894 11.115087 277 V 5.526727 11.917759 278 V 5.594290 11.870432 279 V 5.848555 12.168197 280 V 5.981702 12.170957 281 V 6.126163 12.224898 282 V 6.734506 10.187234 283 V 6.785955 10.251095 284 V 6.850254 10.288719 285 V 6.946543 10.391654 286 V 6.965601 10.404096 287 V 6.966213 10.460186 288 V 7.009411 10.504551 289 V 7.056528 10.498009 290 V 7.059160 10.487159 291 V 7.149860 10.628607 292 V 7.242384 10.718091 293 V 7.290587 10.810867 294 V 7.333409 10.836756 295 V 7.365514 10.811395 296 V 7.434185 10.884046 297 V 23.686282 60.287873 298 V 23.952097 60.337166 299 V 24.007116 60.365554 300 V 24.067874 60.394317 301 V 24.133054 60.472064 302 V 24.158188 60.475734 303 V 24.178452 60.491193 304 V 49.917161 123.701190 305 V 50.009098 123.677380 306 V 50.070822 123.664145 Total kinetic energy from orbitals= 4.943779930486D+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: C7H6O3 salicylic acid Storage needed: 282252 in NPA, 375745 in NBO ( 104856192 available) GSVD: LWork= 41156 too small for GESVD, short by 62364 words or 62364 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99926 -10.21071 2 C 1 S Val( 2S) 0.76172 -0.15378 3 C 1 S Ryd( 4S) 0.00367 1.22894 4 C 1 S Ryd( 3S) 0.00021 0.81768 5 C 1 S Ryd( 5S) 0.00006 21.49497 6 C 1 px Val( 2p) 0.85012 -0.05060 7 C 1 px Ryd( 4p) 0.01518 1.32809 8 C 1 px Ryd( 3p) 0.00065 0.46021 9 C 1 px Ryd( 5p) 0.00018 2.45063 10 C 1 py Val( 2p) 0.77746 -0.07471 11 C 1 py Ryd( 4p) 0.00793 1.27136 12 C 1 py Ryd( 3p) 0.00051 0.43410 13 C 1 py Ryd( 5p) 0.00022 2.63003 14 C 1 pz Val( 2p) 0.76001 -0.15151 15 C 1 pz Ryd( 4p) 0.00074 0.77874 16 C 1 pz Ryd( 3p) 0.00063 0.26732 17 C 1 pz Ryd( 5p) 0.00013 2.46115 18 C 1 dxy Ryd( 4d) 0.00177 3.44738 19 C 1 dxy Ryd( 3d) 0.00012 3.29176 20 C 1 dxz Ryd( 4d) 0.00147 2.76637 21 C 1 dxz Ryd( 3d) 0.00008 2.46799 22 C 1 dyz Ryd( 4d) 0.00123 2.69449 23 C 1 dyz Ryd( 3d) 0.00008 2.41906 24 C 1 dx2y2 Ryd( 4d) 0.00136 3.63216 25 C 1 dx2y2 Ryd( 3d) 0.00011 3.45483 26 C 1 dz2 Ryd( 3d) 0.00038 2.87728 27 C 1 dz2 Ryd( 4d) 0.00029 2.92032 28 C 2 S Cor( 1S) 1.99883 -10.05843 29 C 2 S Val( 2S) 0.90038 -0.16672 30 C 2 S Ryd( 3S) 0.00070 1.12016 31 C 2 S Ryd( 4S) 0.00010 1.41447 32 C 2 S Ryd( 5S) 0.00002 21.20989 33 C 2 px Val( 2p) 1.10080 -0.10338 34 C 2 px Ryd( 4p) 0.00519 1.42584 35 C 2 px Ryd( 3p) 0.00014 0.56472 36 C 2 px Ryd( 5p) 0.00014 3.54255 37 C 2 py Val( 2p) 1.09510 -0.09172 38 C 2 py Ryd( 4p) 0.00576 1.59582 39 C 2 py Ryd( 3p) 0.00027 0.64729 40 C 2 py Ryd( 5p) 0.00017 3.52463 41 C 2 pz Val( 2p) 1.14088 -0.13729 42 C 2 pz Ryd( 4p) 0.00093 0.58839 43 C 2 pz Ryd( 3p) 0.00029 0.35185 44 C 2 pz Ryd( 5p) 0.00004 2.80472 45 C 2 dxy Ryd( 3d) 0.00122 2.29007 46 C 2 dxy Ryd( 4d) 0.00067 3.72758 47 C 2 dxz Ryd( 3d) 0.00050 1.06462 48 C 2 dxz Ryd( 4d) 0.00023 3.35538 49 C 2 dyz Ryd( 3d) 0.00042 1.08734 50 C 2 dyz Ryd( 4d) 0.00017 3.34748 51 C 2 dx2y2 Ryd( 3d) 0.00077 2.14444 52 C 2 dx2y2 Ryd( 4d) 0.00065 3.76314 53 C 2 dz2 Ryd( 3d) 0.00150 1.91855 54 C 2 dz2 Ryd( 4d) 0.00004 3.53506 55 C 3 S Cor( 1S) 1.99911 -10.04733 56 C 3 S Val( 2S) 0.94162 -0.17529 57 C 3 S Ryd( 4S) 0.00162 1.12477 58 C 3 S Ryd( 3S) 0.00009 1.09706 59 C 3 S Ryd( 5S) 0.00001 21.35320 60 C 3 px Val( 2p) 1.04957 -0.05959 61 C 3 px Ryd( 4p) 0.00393 0.93537 62 C 3 px Ryd( 3p) 0.00057 0.57622 63 C 3 px Ryd( 5p) 0.00019 3.43444 64 C 3 py Val( 2p) 1.18270 -0.07187 65 C 3 py Ryd( 4p) 0.00632 1.24569 66 C 3 py Ryd( 3p) 0.00036 0.36822 67 C 3 py Ryd( 5p) 0.00007 3.54634 68 C 3 pz Val( 2p) 0.94607 -0.12261 69 C 3 pz Ryd( 4p) 0.00090 0.52825 70 C 3 pz Ryd( 3p) 0.00045 0.30122 71 C 3 pz Ryd( 5p) 0.00003 2.78184 72 C 3 dxy Ryd( 3d) 0.00066 2.12860 73 C 3 dxy Ryd( 4d) 0.00037 3.60706 74 C 3 dxz Ryd( 3d) 0.00029 1.38966 75 C 3 dxz Ryd( 4d) 0.00018 3.10821 76 C 3 dyz Ryd( 3d) 0.00040 1.27976 77 C 3 dyz Ryd( 4d) 0.00008 2.98999 78 C 3 dx2y2 Ryd( 3d) 0.00069 2.16408 79 C 3 dx2y2 Ryd( 4d) 0.00082 3.67836 80 C 3 dz2 Ryd( 3d) 0.00149 1.83781 81 C 3 dz2 Ryd( 4d) 0.00008 3.36610 82 C 4 S Cor( 1S) 1.99914 -10.03660 83 C 4 S Val( 2S) 0.94630 -0.17340 84 C 4 S Ryd( 4S) 0.00127 1.29347 85 C 4 S Ryd( 3S) 0.00010 1.16175 86 C 4 S Ryd( 5S) 0.00001 21.03390 87 C 4 px Val( 2p) 1.16212 -0.06653 88 C 4 px Ryd( 4p) 0.00632 1.10936 89 C 4 px Ryd( 3p) 0.00028 0.44034 90 C 4 px Ryd( 5p) 0.00008 3.36040 91 C 4 py Val( 2p) 1.07326 -0.06293 92 C 4 py Ryd( 4p) 0.00493 0.81811 93 C 4 py Ryd( 3p) 0.00042 0.60841 94 C 4 py Ryd( 5p) 0.00018 3.32723 95 C 4 pz Val( 2p) 1.04214 -0.12095 96 C 4 pz Ryd( 4p) 0.00153 0.49816 97 C 4 pz Ryd( 3p) 0.00031 0.31731 98 C 4 pz Ryd( 5p) 0.00003 2.74360 99 C 4 dxy Ryd( 3d) 0.00076 2.21455 100 C 4 dxy Ryd( 4d) 0.00060 3.55759 101 C 4 dxz Ryd( 3d) 0.00035 1.35393 102 C 4 dxz Ryd( 4d) 0.00007 2.94361 103 C 4 dyz Ryd( 3d) 0.00016 1.43392 104 C 4 dyz Ryd( 4d) 0.00012 3.01131 105 C 4 dx2y2 Ryd( 3d) 0.00075 2.11315 106 C 4 dx2y2 Ryd( 4d) 0.00061 3.53939 107 C 4 dz2 Ryd( 3d) 0.00141 1.83940 108 C 4 dz2 Ryd( 4d) 0.00008 3.25723 109 C 5 S Cor( 1S) 1.99917 -10.04957 110 C 5 S Val( 2S) 0.95323 -0.18334 111 C 5 S Ryd( 3S) 0.00117 1.27760 112 C 5 S Ryd( 4S) 0.00009 2.64461 113 C 5 S Ryd( 5S) 0.00001 19.67651 114 C 5 px Val( 2p) 1.12486 -0.06474 115 C 5 px Ryd( 4p) 0.00569 1.01124 116 C 5 px Ryd( 3p) 0.00035 0.40045 117 C 5 px Ryd( 5p) 0.00012 3.46612 118 C 5 py Val( 2p) 1.10464 -0.06387 119 C 5 py Ryd( 4p) 0.00550 0.88205 120 C 5 py Ryd( 3p) 0.00033 0.50865 121 C 5 py Ryd( 5p) 0.00013 3.46470 122 C 5 pz Val( 2p) 0.94773 -0.12286 123 C 5 pz Ryd( 4p) 0.00072 0.50898 124 C 5 pz Ryd( 3p) 0.00030 0.31725 125 C 5 pz Ryd( 5p) 0.00002 2.73165 126 C 5 dxy Ryd( 3d) 0.00081 2.23441 127 C 5 dxy Ryd( 4d) 0.00084 3.59706 128 C 5 dxz Ryd( 3d) 0.00040 1.34439 129 C 5 dxz Ryd( 4d) 0.00008 3.00026 130 C 5 dyz Ryd( 3d) 0.00025 1.36384 131 C 5 dyz Ryd( 4d) 0.00012 3.01729 132 C 5 dx2y2 Ryd( 3d) 0.00081 2.01292 133 C 5 dx2y2 Ryd( 4d) 0.00041 3.52280 134 C 5 dz2 Ryd( 3d) 0.00136 1.81261 135 C 5 dz2 Ryd( 4d) 0.00007 3.28727 136 C 6 S Cor( 1S) 1.99905 -10.03679 137 C 6 S Val( 2S) 0.95066 -0.17728 138 C 6 S Ryd( 3S) 0.00170 1.09780 139 C 6 S Ryd( 4S) 0.00006 1.34558 140 C 6 S Ryd( 5S) 0.00001 21.20874 141 C 6 px Val( 2p) 1.06643 -0.06617 142 C 6 px Ryd( 4p) 0.00533 0.93742 143 C 6 px Ryd( 3p) 0.00044 0.62700 144 C 6 px Ryd( 5p) 0.00017 3.28063 145 C 6 py Val( 2p) 1.17586 -0.07599 146 C 6 py Ryd( 4p) 0.00568 1.21715 147 C 6 py Ryd( 3p) 0.00026 0.52318 148 C 6 py Ryd( 5p) 0.00010 3.32886 149 C 6 pz Val( 2p) 1.04471 -0.12357 150 C 6 pz Ryd( 4p) 0.00148 0.51638 151 C 6 pz Ryd( 3p) 0.00038 0.35011 152 C 6 pz Ryd( 5p) 0.00003 2.72064 153 C 6 dxy Ryd( 3d) 0.00099 2.04549 154 C 6 dxy Ryd( 4d) 0.00040 3.62316 155 C 6 dxz Ryd( 3d) 0.00014 1.32284 156 C 6 dxz Ryd( 4d) 0.00013 3.14739 157 C 6 dyz Ryd( 3d) 0.00068 1.21321 158 C 6 dyz Ryd( 4d) 0.00005 3.06720 159 C 6 dx2y2 Ryd( 3d) 0.00068 2.10189 160 C 6 dx2y2 Ryd( 4d) 0.00072 3.66530 161 C 6 dz2 Ryd( 3d) 0.00157 1.81319 162 C 6 dz2 Ryd( 4d) 0.00004 3.39677 163 C 7 S Cor( 1S) 1.99881 -10.12534 164 C 7 S Val( 2S) 0.82102 -0.14572 165 C 7 S Ryd( 3S) 0.00108 1.94112 166 C 7 S Ryd( 4S) 0.00014 1.95775 167 C 7 S Ryd( 5S) 0.00002 18.74379 168 C 7 px Val( 2p) 0.83095 -0.06055 169 C 7 px Ryd( 4p) 0.00744 1.17567 170 C 7 px Ryd( 3p) 0.00046 0.60544 171 C 7 px Ryd( 5p) 0.00017 3.23468 172 C 7 py Val( 2p) 1.02623 -0.06246 173 C 7 py Ryd( 4p) 0.00659 1.42472 174 C 7 py Ryd( 3p) 0.00073 0.66369 175 C 7 py Ryd( 5p) 0.00020 2.81592 176 C 7 pz Val( 2p) 0.91062 -0.13093 177 C 7 pz Ryd( 4p) 0.00053 0.63392 178 C 7 pz Ryd( 3p) 0.00064 0.34901 179 C 7 pz Ryd( 5p) 0.00008 2.66909 180 C 7 dxy Ryd( 3d) 0.00096 2.60358 181 C 7 dxy Ryd( 4d) 0.00084 3.60622 182 C 7 dxz Ryd( 3d) 0.00131 1.98808 183 C 7 dxz Ryd( 4d) 0.00010 2.53921 184 C 7 dyz Ryd( 3d) 0.00043 1.94923 185 C 7 dyz Ryd( 4d) 0.00012 2.60359 186 C 7 dx2y2 Ryd( 3d) 0.00075 2.59523 187 C 7 dx2y2 Ryd( 4d) 0.00088 3.48564 188 C 7 dz2 Ryd( 3d) 0.00103 2.45334 189 C 7 dz2 Ryd( 4d) 0.00047 2.99095 190 O 8 S Cor( 1S) 1.99974 -18.93062 191 O 8 S Val( 2S) 1.64598 -0.91486 192 O 8 S Ryd( 4S) 0.00085 1.57881 193 O 8 S Ryd( 3S) 0.00017 1.26521 194 O 8 S Ryd( 5S) 0.00000 49.66993 195 O 8 px Val( 2p) 1.43970 -0.31713 196 O 8 px Ryd( 3p) 0.00183 0.71260 197 O 8 px Ryd( 4p) 0.00017 1.36929 198 O 8 px Ryd( 5p) 0.00003 5.14517 199 O 8 py Val( 2p) 1.74796 -0.33396 200 O 8 py Ryd( 3p) 0.00182 0.76436 201 O 8 py Ryd( 4p) 0.00021 1.40715 202 O 8 py Ryd( 5p) 0.00005 5.13479 203 O 8 pz Val( 2p) 1.81863 -0.32133 204 O 8 pz Ryd( 3p) 0.00254 0.44907 205 O 8 pz Ryd( 4p) 0.00017 1.12209 206 O 8 pz Ryd( 5p) 0.00001 4.83528 207 O 8 dxy Ryd( 3d) 0.00558 2.13611 208 O 8 dxy Ryd( 4d) 0.00005 7.07568 209 O 8 dxz Ryd( 3d) 0.00065 1.68615 210 O 8 dxz Ryd( 4d) 0.00002 6.88154 211 O 8 dyz Ryd( 3d) 0.00336 1.52234 212 O 8 dyz Ryd( 4d) 0.00001 6.77556 213 O 8 dx2y2 Ryd( 3d) 0.00425 1.89292 214 O 8 dx2y2 Ryd( 4d) 0.00004 7.04306 215 O 8 dz2 Ryd( 3d) 0.00328 1.84198 216 O 8 dz2 Ryd( 4d) 0.00001 6.91847 217 H 9 S Val( 1S) 0.48812 0.11499 218 H 9 S Ryd( 3S) 0.00227 1.74373 219 H 9 S Ryd( 2S) 0.00020 1.52039 220 H 9 px Ryd( 2p) 0.00026 2.66537 221 H 9 py Ryd( 2p) 0.00049 2.71618 222 H 9 pz Ryd( 2p) 0.00055 1.96401 223 H 10 S Val( 1S) 0.77569 0.04096 224 H 10 S Ryd( 2S) 0.00085 1.23421 225 H 10 S Ryd( 3S) 0.00015 1.77188 226 H 10 px Ryd( 2p) 0.00007 2.61064 227 H 10 py Ryd( 2p) 0.00039 2.88966 228 H 10 pz Ryd( 2p) 0.00022 1.94676 229 H 11 S Val( 1S) 0.79061 0.03615 230 H 11 S Ryd( 2S) 0.00047 1.03783 231 H 11 S Ryd( 3S) 0.00015 2.00643 232 H 11 px Ryd( 2p) 0.00026 2.75033 233 H 11 py Ryd( 2p) 0.00021 2.68605 234 H 11 pz Ryd( 2p) 0.00019 1.90288 235 H 12 S Val( 1S) 0.78804 0.04071 236 H 12 S Ryd( 2S) 0.00049 1.05844 237 H 12 S Ryd( 3S) 0.00015 2.00128 238 H 12 px Ryd( 2p) 0.00035 2.85527 239 H 12 py Ryd( 2p) 0.00010 2.59438 240 H 12 pz Ryd( 2p) 0.00022 1.91530 241 H 13 S Val( 1S) 0.77445 0.04591 242 H 13 S Ryd( 2S) 0.00065 1.25566 243 H 13 S Ryd( 3S) 0.00017 1.74435 244 H 13 px Ryd( 2p) 0.00007 2.61436 245 H 13 py Ryd( 2p) 0.00041 2.92427 246 H 13 pz Ryd( 2p) 0.00020 1.92418 247 O 14 S Cor( 1S) 1.99972 -18.88086 248 O 14 S Val( 2S) 1.70675 -0.92354 249 O 14 S Ryd( 4S) 0.00179 1.29744 250 O 14 S Ryd( 3S) 0.00020 1.24276 251 O 14 S Ryd( 5S) 0.00000 49.56266 252 O 14 px Val( 2p) 1.59138 -0.32844 253 O 14 px Ryd( 3p) 0.00091 0.65599 254 O 14 px Ryd( 4p) 0.00015 1.14327 255 O 14 px Ryd( 5p) 0.00007 5.51598 256 O 14 py Val( 2p) 1.81210 -0.30159 257 O 14 py Ryd( 3p) 0.00356 0.84312 258 O 14 py Ryd( 4p) 0.00033 1.03219 259 O 14 py Ryd( 5p) 0.00001 5.18213 260 O 14 pz Val( 2p) 1.52435 -0.28717 261 O 14 pz Ryd( 3p) 0.00169 0.53420 262 O 14 pz Ryd( 4p) 0.00019 0.89364 263 O 14 pz Ryd( 5p) 0.00001 4.94976 264 O 14 dxy Ryd( 3d) 0.00661 1.82505 265 O 14 dxy Ryd( 4d) 0.00008 6.97787 266 O 14 dxz Ryd( 3d) 0.00554 1.57204 267 O 14 dxz Ryd( 4d) 0.00004 6.84278 268 O 14 dyz Ryd( 3d) 0.00048 1.46816 269 O 14 dyz Ryd( 4d) 0.00001 6.73326 270 O 14 dx2y2 Ryd( 3d) 0.00502 2.00452 271 O 14 dx2y2 Ryd( 4d) 0.00004 7.02291 272 O 14 dz2 Ryd( 3d) 0.00215 1.72316 273 O 14 dz2 Ryd( 4d) 0.00001 6.87830 274 O 15 S Cor( 1S) 1.99974 -18.97694 275 O 15 S Val( 2S) 1.67742 -0.96100 276 O 15 S Ryd( 3S) 0.00048 1.38470 277 O 15 S Ryd( 4S) 0.00006 2.59215 278 O 15 S Ryd( 5S) 0.00000 49.03318 279 O 15 px Val( 2p) 1.69499 -0.36004 280 O 15 px Ryd( 3p) 0.00158 0.84010 281 O 15 px Ryd( 4p) 0.00020 1.24696 282 O 15 px Ryd( 5p) 0.00004 5.18882 283 O 15 py Val( 2p) 1.46782 -0.35665 284 O 15 py Ryd( 3p) 0.00159 0.48152 285 O 15 py Ryd( 4p) 0.00015 1.21526 286 O 15 py Ryd( 5p) 0.00007 5.20852 287 O 15 pz Val( 2p) 1.82243 -0.35781 288 O 15 pz Ryd( 3p) 0.00122 0.41753 289 O 15 pz Ryd( 4p) 0.00006 1.00342 290 O 15 pz Ryd( 5p) 0.00001 4.80165 291 O 15 dxy Ryd( 3d) 0.00401 1.86951 292 O 15 dxy Ryd( 4d) 0.00007 6.93291 293 O 15 dxz Ryd( 3d) 0.00295 1.38516 294 O 15 dxz Ryd( 4d) 0.00001 6.68101 295 O 15 dyz Ryd( 3d) 0.00161 1.50101 296 O 15 dyz Ryd( 4d) 0.00003 6.76984 297 O 15 dx2y2 Ryd( 3d) 0.00567 1.87373 298 O 15 dx2y2 Ryd( 4d) 0.00004 6.95903 299 O 15 dz2 Ryd( 3d) 0.00320 1.71717 300 O 15 dz2 Ryd( 4d) 0.00000 6.82857 301 H 16 S Val( 1S) 0.50168 0.07254 302 H 16 S Ryd( 2S) 0.00140 1.33474 303 H 16 S Ryd( 3S) 0.00043 1.52123 304 H 16 px Ryd( 2p) 0.00030 2.66449 305 H 16 py Ryd( 2p) 0.00037 2.26981 306 H 16 pz Ryd( 2p) 0.00061 1.86821 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom O 8 Population inversion found on atom H 9 Population inversion found on atom O 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.81445 1.99926 3.14931 0.03698 5.18555 C 2 -0.25592 1.99883 4.23717 0.01992 6.25592 C 3 -0.13867 1.99911 4.11996 0.01960 6.13867 C 4 -0.24334 1.99914 4.22382 0.02037 6.24334 C 5 -0.14921 1.99917 4.13046 0.01958 6.14921 C 6 -0.25775 1.99905 4.23766 0.02104 6.25775 C 7 0.38741 1.99881 3.58882 0.02496 5.61259 O 8 -0.67710 1.99974 6.65227 0.02509 8.67710 H 9 0.50811 0.00000 0.48812 0.00377 0.49189 H 10 0.22262 0.00000 0.77569 0.00169 0.77738 H 11 0.20812 0.00000 0.79061 0.00127 0.79188 H 12 0.21066 0.00000 0.78804 0.00130 0.78934 H 13 0.22405 0.00000 0.77445 0.00150 0.77595 O 14 -0.66318 1.99972 6.63458 0.02889 8.66318 O 15 -0.68545 1.99974 6.66265 0.02306 8.68545 H 16 0.49521 0.00000 0.50168 0.00310 0.50479 ======================================================================= * Total * 0.00000 19.99256 51.75531 0.25213 72.00000 Natural Population -------------------------------------------------------- Core 19.99256 ( 99.9628% of 20) Valence 51.75531 ( 99.5294% of 52) Natural Minimal Basis 71.74787 ( 99.6498% of 72) Natural Rydberg Basis 0.25213 ( 0.3502% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.76)2p( 2.39)4p( 0.02)4d( 0.01) C 2 [core]2S( 0.90)2p( 3.34)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.18)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.18)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.29)4p( 0.01) C 7 [core]2S( 0.82)2p( 2.77)4p( 0.01) O 8 [core]2S( 1.65)2p( 5.01)3p( 0.01)3d( 0.02) H 9 1S( 0.49) H 10 1S( 0.78) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.77) O 14 [core]2S( 1.71)2p( 4.93)3p( 0.01)3d( 0.02) O 15 [core]2S( 1.68)2p( 4.99)3d( 0.02) H 16 1S( 0.50) 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 68.23949 3.76051 10 19 0 7 6 5 0.49 2(2) 1.90 68.23949 3.76051 10 19 0 7 6 5 0.49 3(1) 1.80 68.33262 3.66738 10 17 0 9 3 4 0.49 4(2) 1.80 68.33262 3.66738 10 17 0 9 3 4 0.49 5(1) 1.70 68.33262 3.66738 10 17 0 9 3 4 0.49 6(2) 1.70 68.33262 3.66738 10 17 0 9 3 4 0.49 7(1) 1.60 69.41465 2.58535 10 19 0 7 1 4 0.49 8(2) 1.60 70.11029 1.88971 10 20 0 6 0 4 0.37 9(3) 1.60 69.41465 2.58535 10 19 0 7 1 4 0.49 10(4) 1.60 70.11029 1.88971 10 20 0 6 0 4 0.37 11(1) 1.50 69.21284 2.78716 10 18 0 8 0 5 0.67 12(2) 1.50 69.21284 2.78716 10 18 0 8 0 5 0.67 13(1) 1.60 70.11029 1.88971 10 20 0 6 0 4 0.37 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 19.99258 ( 99.963% of 20) Valence Lewis 50.11771 ( 96.380% of 52) ================== ============================ Total Lewis 70.11029 ( 97.375% of 72) ----------------------------------------------------- Valence non-Lewis 1.74777 ( 2.427% of 72) Rydberg non-Lewis 0.14194 ( 0.197% of 72) ================== ============================ Total non-Lewis 1.88971 ( 2.625% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97549) BD ( 1) C 1 - C 2 ( 48.59%) 0.6971* C 1 s( 40.17%)p 1.49( 59.77%)d 0.00( 0.05%) 0.0002 0.6332 0.0285 0.0034 0.0017 0.6008 -0.0136 -0.0124 -0.0010 -0.4859 0.0165 0.0118 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0177 0.0075 0.0000 0.0000 0.0000 0.0000 0.0051 -0.0016 0.0003 0.0109 ( 51.41%) 0.7170* C 2 s( 30.10%)p 2.32( 69.82%)d 0.00( 0.07%) -0.0000 0.5487 0.0037 0.0023 -0.0004 -0.6505 -0.0082 0.0036 0.0023 0.5244 -0.0045 -0.0014 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0032 0.0038 -0.0154 -0.0031 2. (1.99478) BD ( 1) C 1 - O 14 ( 34.92%) 0.5909* C 1 s( 32.75%)p 2.05( 67.15%)d 0.00( 0.10%) 0.0000 0.5715 -0.0295 -0.0045 -0.0016 -0.7853 -0.0573 0.0076 -0.0043 -0.2268 0.0013 0.0039 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0137 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0213 -0.0079 -0.0152 0.0028 ( 65.08%) 0.8067* O 14 s( 39.65%)p 1.51( 59.88%)d 0.01( 0.48%) -0.0000 0.6295 -0.0151 -0.0045 -0.0002 0.7384 -0.0170 0.0036 -0.0020 0.2305 -0.0133 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0345 0.0026 0.0000 0.0000 0.0000 0.0000 0.0475 0.0040 -0.0360 -0.0021 3. (1.98501) BD ( 2) C 1 - O 14 ( 27.09%) 0.5205* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0269 0.0232 -0.0147 0.0000 0.0000 -0.0404 -0.0045 -0.0130 -0.0004 0.0000 0.0000 0.0000 0.0000 ( 72.91%) 0.8539* O 14 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0093 0.0068 -0.0024 0.0000 0.0000 0.0593 0.0003 0.0134 0.0005 0.0000 0.0000 0.0000 0.0000 4. (1.99519) BD ( 1) C 1 - O 15 ( 32.08%) 0.5664* C 1 s( 26.97%)p 2.70( 72.93%)d 0.00( 0.10%) -0.0000 0.5191 -0.0136 -0.0020 -0.0020 0.1348 -0.0005 -0.0031 0.0090 0.8425 0.0319 -0.0127 0.0068 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0232 0.0087 -0.0142 0.0035 ( 67.92%) 0.8241* O 15 s( 33.90%)p 1.94( 65.78%)d 0.01( 0.32%) 0.0000 0.5822 -0.0079 -0.0014 -0.0001 -0.1692 0.0051 0.0069 0.0012 -0.7931 0.0084 0.0045 0.0021 0.0000 0.0000 0.0000 0.0000 0.0328 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.0022 -0.0317 -0.0008 5. (1.97086) BD ( 1) C 2 - C 3 ( 51.85%) 0.7201* C 2 s( 36.12%)p 1.77( 63.79%)d 0.00( 0.08%) -0.0002 0.6010 -0.0084 -0.0023 -0.0005 0.7430 -0.0006 -0.0071 0.0009 0.2924 -0.0177 -0.0026 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0058 0.0088 0.0000 0.0000 0.0000 0.0000 0.0064 0.0110 -0.0239 -0.0005 ( 48.15%) 0.6939* C 3 s( 34.41%)p 1.90( 65.48%)d 0.00( 0.11%) 0.0001 0.5865 -0.0109 -0.0025 0.0004 -0.7653 0.0189 0.0141 -0.0011 -0.2610 -0.0205 0.0052 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0123 0.0078 -0.0000 0.0000 -0.0000 -0.0000 0.0071 0.0102 -0.0270 0.0040 6. (1.97268) BD ( 1) C 2 - C 7 ( 51.10%) 0.7148* C 2 s( 33.63%)p 1.97( 66.27%)d 0.00( 0.10%) -0.0002 0.5799 0.0021 -0.0002 0.0012 -0.1550 0.0095 0.0009 0.0008 -0.7991 0.0033 0.0082 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0030 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0141 -0.0253 -0.0010 ( 48.90%) 0.6993* C 7 s( 36.97%)p 1.70( 62.98%)d 0.00( 0.05%) 0.0001 0.6079 0.0096 -0.0002 0.0007 0.0607 0.0066 -0.0024 0.0009 0.7911 0.0106 -0.0123 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0159 0.0095 -0.0126 -0.0025 7. (1.61083) BD ( 2) C 2 - C 7 ( 59.84%) 0.7735* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9998 0.0086 0.0156 0.0042 -0.0000 -0.0000 -0.0087 0.0028 -0.0037 -0.0065 -0.0000 0.0000 -0.0000 0.0000 ( 40.16%) 0.6337* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0069 0.0215 0.0065 0.0000 -0.0000 0.0128 0.0042 0.0189 0.0003 0.0000 0.0000 -0.0000 -0.0000 8. (1.97878) BD ( 1) C 3 - C 4 ( 50.39%) 0.7099* C 3 s( 36.86%)p 1.71( 63.04%)d 0.00( 0.10%) 0.0000 0.6069 -0.0178 0.0015 -0.0003 0.6297 -0.0368 -0.0064 -0.0004 -0.4816 -0.0212 0.0103 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0107 -0.0000 0.0000 -0.0000 -0.0000 -0.0021 0.0034 -0.0244 0.0031 ( 49.61%) 0.7043* C 4 s( 35.77%)p 1.79( 64.11%)d 0.00( 0.12%) 0.0001 0.5980 -0.0121 0.0002 0.0005 -0.6053 -0.0095 0.0117 -0.0023 0.5220 -0.0447 -0.0033 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0095 0.0007 -0.0269 0.0045 9. (1.69924) BD ( 2) C 3 - C 4 ( 46.58%) 0.6825* C 3 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 0.9996 0.0136 0.0190 0.0024 -0.0000 0.0000 0.0045 0.0069 -0.0155 -0.0055 -0.0000 -0.0000 -0.0000 0.0000 ( 53.42%) 0.7309* 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 0.0206 0.0162 0.0021 -0.0000 -0.0000 -0.0153 -0.0056 0.0002 0.0028 0.0000 -0.0000 0.0000 -0.0000 10. (1.97753) BD ( 1) C 3 - H 13 ( 61.22%) 0.7824* C 3 s( 28.62%)p 2.49( 71.34%)d 0.00( 0.04%) -0.0003 0.5345 0.0232 0.0008 -0.0001 0.1243 -0.0037 0.0037 0.0017 0.8353 0.0117 0.0015 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0039 0.0023 -0.0000 0.0000 -0.0000 -0.0000 -0.0130 -0.0108 -0.0117 -0.0022 ( 38.78%) 0.6227* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0007 -0.0022 -0.0209 0.0000 11. (1.97875) BD ( 1) C 4 - C 5 ( 49.90%) 0.7064* C 4 s( 35.11%)p 1.85( 64.78%)d 0.00( 0.12%) 0.0001 0.5924 -0.0132 -0.0011 -0.0004 -0.1025 -0.0367 0.0071 -0.0019 -0.7969 0.0270 0.0111 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0114 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0145 -0.0104 -0.0262 0.0045 ( 50.10%) 0.7078* C 5 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0000 0.5980 -0.0123 -0.0007 -0.0005 0.1571 -0.0420 0.0024 -0.0019 0.7838 -0.0107 -0.0125 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0092 -0.0256 0.0039 12. (1.97906) BD ( 1) C 4 - H 12 ( 60.59%) 0.7784* C 4 s( 29.00%)p 2.45( 70.95%)d 0.00( 0.04%) -0.0004 0.5382 0.0209 0.0007 -0.0001 0.7877 0.0137 0.0015 -0.0023 0.2980 0.0057 0.0001 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0102 0.0070 0.0000 0.0000 0.0000 0.0000 0.0117 0.0076 -0.0071 -0.0041 ( 39.41%) 0.6278* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 -0.0189 -0.0076 0.0000 13. (1.97754) BD ( 1) C 5 - C 6 ( 49.65%) 0.7046* C 5 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5991 -0.0112 -0.0006 0.0005 -0.7360 0.0032 0.0136 -0.0018 -0.3095 0.0449 0.0006 0.0016 0.0000 0.0000 0.0000 0.0000 0.0077 0.0088 0.0000 0.0000 0.0000 0.0000 0.0156 0.0073 -0.0260 0.0036 ( 50.35%) 0.7096* C 6 s( 36.71%)p 1.72( 63.18%)d 0.00( 0.11%) -0.0001 0.6055 -0.0221 0.0010 -0.0007 0.7467 -0.0310 -0.0087 0.0000 0.2689 0.0278 -0.0086 0.0018 0.0000 0.0000 0.0000 0.0000 0.0180 0.0063 0.0000 0.0000 0.0000 0.0000 0.0068 0.0092 -0.0250 0.0019 14. (1.69833) BD ( 2) C 5 - C 6 ( 46.52%) 0.6821* C 5 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 0.9994 0.0202 0.0179 0.0033 0.0000 0.0000 -0.0189 -0.0060 0.0041 -0.0031 0.0000 0.0000 0.0000 0.0000 ( 53.48%) 0.7313* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0190 0.0163 0.0023 0.0000 0.0000 0.0051 0.0065 0.0204 0.0010 0.0000 0.0000 0.0000 0.0000 15. (1.97943) BD ( 1) C 5 - H 11 ( 60.45%) 0.7775* C 5 s( 28.18%)p 2.55( 71.77%)d 0.00( 0.05%) -0.0004 0.5305 0.0199 0.0011 -0.0000 0.6562 0.0124 0.0028 -0.0011 -0.5355 -0.0120 -0.0015 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0038 0.0016 -0.0073 -0.0041 ( 39.55%) 0.6289* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0009 -0.0157 0.0133 0.0000 16. (1.97619) BD ( 1) C 6 - C 7 ( 49.18%) 0.7013* C 6 s( 34.00%)p 1.94( 65.86%)d 0.00( 0.14%) 0.0001 0.5831 -0.0051 -0.0012 0.0014 -0.6479 0.0337 0.0068 -0.0003 0.4870 0.0167 -0.0109 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.0105 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0036 -0.0282 0.0030 ( 50.82%) 0.7129* C 7 s( 37.13%)p 1.69( 62.82%)d 0.00( 0.05%) -0.0000 0.6093 0.0031 -0.0010 -0.0004 0.6013 0.0297 -0.0102 0.0005 -0.5150 0.0209 0.0019 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0101 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0038 -0.0115 -0.0011 17. (1.97684) BD ( 1) C 6 - H 10 ( 61.14%) 0.7819* C 6 s( 29.18%)p 2.43( 70.78%)d 0.00( 0.04%) 0.0003 -0.5397 -0.0222 -0.0002 0.0005 0.1384 0.0071 -0.0025 -0.0017 0.8298 0.0070 0.0006 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0104 0.0114 0.0121 0.0020 ( 38.86%) 0.6234* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0010 -0.0052 -0.0203 0.0000 18. (1.99380) BD ( 1) C 7 - O 8 ( 33.69%) 0.5805* C 7 s( 25.60%)p 2.90( 74.28%)d 0.00( 0.12%) -0.0001 0.5054 -0.0226 0.0016 -0.0008 -0.7954 0.0362 0.0123 0.0023 -0.3278 0.0340 0.0021 0.0041 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0163 0.0000 0.0000 0.0000 0.0000 0.0160 -0.0085 -0.0219 -0.0013 ( 66.31%) 0.8143* O 8 s( 34.22%)p 1.91( 65.49%)d 0.01( 0.29%) 0.0000 0.5849 0.0096 -0.0050 0.0001 0.7460 -0.0147 -0.0023 0.0009 0.3132 -0.0001 -0.0020 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0417 0.0027 0.0000 0.0000 0.0000 0.0000 0.0177 0.0019 -0.0295 -0.0013 19. (1.98641) BD ( 1) O 8 - H 9 ( 77.20%) 0.8787* O 8 s( 23.99%)p 3.15( 75.63%)d 0.02( 0.39%) -0.0002 0.4897 0.0041 -0.0016 -0.0003 -0.6321 0.0273 0.0004 0.0005 0.5965 0.0023 -0.0096 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0394 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0362 0.0015 -0.0318 0.0012 ( 22.80%) 0.4775* H 9 s( 99.92%)p 0.00( 0.08%) 0.9995 0.0127 0.0002 0.0103 -0.0254 0.0000 20. (1.98629) BD ( 1) O 15 - H 16 ( 75.10%) 0.8666* O 15 s( 21.32%)p 3.67( 78.33%)d 0.02( 0.35%) 0.0002 -0.4617 -0.0064 0.0040 0.0001 0.7340 -0.0008 -0.0015 -0.0030 -0.4938 0.0256 -0.0065 0.0003 0.0000 0.0000 0.0000 0.0000 0.0201 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0458 -0.0011 0.0309 -0.0002 ( 24.90%) 0.4990* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0062 -0.0001 -0.0207 0.0036 0.0000 21. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -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. (1.99883) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 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 0.0000 0.0000 -0.0000 -0.0000 23. (1.99911) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.99917) CR ( 1) C 5 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 26. (1.99905) CR ( 1) C 6 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 27. (1.99881) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 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 28. (1.99974) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 29. (1.99972) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 30. (1.99974) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 31. (1.97586) LP ( 1) O 8 s( 41.74%)p 1.39( 58.11%)d 0.00( 0.15%) -0.0002 0.6460 -0.0088 0.0040 0.0001 -0.1960 0.0006 -0.0040 -0.0002 -0.7366 -0.0072 0.0018 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0188 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0290 -0.0019 0.0163 -0.0002 32. (1.82309) LP ( 2) O 8 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0169 0.0076 -0.0013 0.0000 0.0000 0.0171 0.0002 0.0425 -0.0014 0.0000 0.0000 0.0000 0.0000 33. (1.97296) LP ( 1) O 14 s( 59.09%)p 0.69( 40.83%)d 0.00( 0.09%) -0.0003 0.7686 0.0098 0.0028 0.0001 -0.6370 0.0076 -0.0036 -0.0040 -0.0485 0.0086 0.0039 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0004 0.0139 0.0007 34. (1.84776) LP ( 2) O 14 s( 1.26%)p78.04( 98.45%)d 0.23( 0.29%) 0.0001 0.1118 -0.0108 -0.0018 0.0000 0.2080 0.0015 0.0014 -0.0002 -0.9699 -0.0200 0.0093 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0512 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 0.0165 0.0005 -0.0044 0.0010 35. (1.97784) LP ( 1) O 15 s( 44.69%)p 1.23( 55.17%)d 0.00( 0.14%) -0.0001 0.6685 0.0026 0.0030 0.0001 0.6551 0.0015 -0.0014 0.0034 0.3500 0.0004 0.0019 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0302 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0009 0.0122 0.0004 36. (1.82717) LP ( 2) O 15 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0152 0.0026 0.0007 0.0000 0.0000 -0.0386 0.0013 -0.0293 0.0014 0.0000 0.0000 0.0000 0.0000 37. (0.01655) RY*( 1) C 1 s( 3.74%)p25.74( 96.17%)d 0.03( 0.10%) -0.0000 0.0235 0.1892 -0.0297 -0.0109 -0.0441 0.8511 0.0489 0.0090 -0.0226 0.4805 0.0195 -0.0337 0.0000 0.0000 0.0000 0.0000 0.0224 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0063 -0.0068 -0.0053 38. (0.00589) RY*( 2) C 1 s( 11.62%)p 6.19( 71.85%)d 1.42( 16.53%) 0.0000 0.0378 0.3184 0.1090 -0.0384 -0.0228 0.3687 -0.1227 -0.1123 0.0281 -0.7347 0.0980 0.0644 -0.0000 -0.0000 -0.0000 -0.0000 -0.3095 0.0703 -0.0000 -0.0000 -0.0000 -0.0000 0.2091 -0.0277 0.0945 0.1060 39. (0.00230) RY*( 3) C 1 s( 22.49%)p 1.17( 26.31%)d 2.28( 51.19%) -0.0000 0.0114 0.4439 -0.1658 -0.0170 -0.0002 0.0255 0.2940 0.0669 -0.0141 -0.2981 -0.2849 -0.0373 0.0000 0.0000 0.0000 0.0000 0.6299 -0.0491 0.0000 0.0000 0.0000 0.0000 -0.3122 0.0528 -0.1080 -0.0297 40. (0.00231) RY*( 4) C 1 s( 0.00%)p 1.00( 3.52%)d27.39( 96.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0376 -0.0295 0.1477 0.1055 0.0000 0.0000 0.8079 0.1315 0.5400 0.0564 0.0000 0.0000 0.0000 0.0000 41. (0.00119) RY*( 5) C 1 s( 0.00%)p 1.00( 9.36%)d 9.69( 90.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.3022 0.0309 -0.0296 0.0000 0.0000 -0.5000 -0.1926 0.7534 0.2274 0.0000 0.0000 0.0000 0.0000 42. (0.00080) RY*( 6) C 1 s( 6.77%)p 2.87( 19.44%)d10.90( 73.78%) 0.0000 -0.0028 0.2600 -0.0105 -0.0013 -0.0343 -0.0960 -0.3885 -0.1365 -0.0087 0.0979 -0.0666 0.0197 -0.0000 -0.0000 -0.0000 -0.0000 -0.3275 0.0184 -0.0000 -0.0000 -0.0000 -0.0000 -0.7674 0.0668 0.1089 0.1582 43. (0.00071) RY*( 7) C 1 s( 48.16%)p 0.73( 35.03%)d 0.35( 16.82%) 0.0000 -0.0217 0.6835 -0.1122 0.0359 -0.0146 -0.3202 -0.0128 -0.0241 0.0283 0.3132 0.3216 0.2108 0.0000 0.0000 0.0000 0.0000 0.0154 -0.0478 0.0000 0.0000 0.0000 0.0000 0.3423 -0.0547 0.1030 0.1867 44. (0.00024) RY*( 8) C 1 s( 13.53%)p 3.47( 46.95%)d 2.92( 39.52%) 0.0000 -0.0033 0.2602 -0.2239 -0.1322 -0.0036 -0.0815 -0.2822 0.1740 0.0071 0.0340 -0.2585 -0.5338 -0.0000 -0.0000 -0.0000 -0.0000 -0.2495 -0.1166 -0.0000 -0.0000 -0.0000 -0.0000 0.1961 -0.0358 -0.3527 -0.3939 45. (0.00014) RY*( 9) C 1 s( 21.97%)p 2.19( 48.03%)d 1.37( 30.00%) 0.0000 0.0010 0.0627 0.3376 0.3190 -0.0021 -0.0436 -0.0916 -0.2549 0.0050 0.0970 -0.4827 -0.4033 0.0000 0.0000 0.0000 0.0000 0.1076 -0.0402 0.0000 0.0000 0.0000 0.0000 0.2335 0.1059 0.3532 0.3103 46. (0.00011) RY*(10) C 1 s( 0.00%)p 1.00( 86.44%)d 0.16( 13.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0300 0.8937 -0.2537 0.0191 0.0000 0.0000 -0.0633 -0.1424 0.2151 0.2551 0.0000 0.0000 0.0000 0.0000 47. (0.00006) RY*(11) C 1 s( 42.37%)p 0.82( 34.69%)d 0.54( 22.94%) 48. (0.00003) RY*(12) C 1 s( 0.00%)p 1.00( 87.80%)d 0.14( 12.20%) 49. (0.00004) RY*(13) C 1 s( 12.31%)p 4.56( 56.13%)d 2.56( 31.56%) 50. (0.00002) RY*(14) C 1 s( 47.84%)p 0.06( 2.82%)d 1.03( 49.35%) 51. (0.00000) RY*(15) C 1 s( 25.60%)p 0.06( 1.61%)d 2.84( 72.79%) 52. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 2.89%)d33.57( 97.11%) 53. (0.00000) RY*(17) C 1 s( 7.09%)p12.54( 88.88%)d 0.57( 4.04%) 54. (0.00001) RY*(18) C 1 s( 25.62%)p 2.46( 63.14%)d 0.44( 11.25%) 55. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 56. (0.00000) RY*(20) C 1 s( 2.54%)p 1.69( 4.29%)d36.69( 93.17%) 57. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 10.40%)d 8.62( 89.60%) 58. (0.00000) RY*(22) C 1 s( 8.47%)p 0.57( 4.81%)d10.24( 86.72%) 59. (0.00593) RY*( 1) C 2 s( 0.31%)p99.99( 93.70%)d19.32( 5.99%) -0.0000 -0.0084 0.0532 -0.0016 0.0139 -0.0108 0.4106 0.0184 0.0172 -0.0020 -0.8746 0.0489 -0.0190 0.0000 -0.0000 -0.0000 -0.0000 -0.0570 0.1648 0.0000 -0.0000 0.0000 0.0000 0.1041 -0.1234 0.0540 -0.0228 60. (0.00550) RY*( 2) C 2 s( 0.10%)p99.99( 91.26%)d86.67( 8.64%) -0.0000 -0.0052 0.0107 0.0183 0.0228 -0.0013 -0.8608 0.0080 0.0271 -0.0142 -0.4078 0.0027 0.0666 0.0000 -0.0000 -0.0000 -0.0000 0.1411 -0.1458 0.0000 -0.0000 0.0000 0.0000 0.1685 -0.1157 -0.0578 0.0098 61. (0.00095) RY*( 3) C 2 s( 0.00%)p 1.00( 85.14%)d 0.17( 14.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0136 0.9099 0.0808 0.1290 0.0000 0.0000 -0.3041 -0.0616 -0.0120 -0.2285 0.0000 -0.0000 0.0000 -0.0000 62. (0.00081) RY*( 4) C 2 s( 7.34%)p 1.50( 11.00%)d11.13( 81.66%) 0.0000 0.0030 0.2676 -0.0266 -0.0326 0.0161 -0.2061 0.0815 0.0137 -0.0003 0.0694 0.2143 -0.0981 -0.0000 -0.0000 -0.0000 -0.0000 -0.8094 0.2545 0.0000 -0.0000 0.0000 0.0000 -0.0948 -0.2576 0.1459 0.0109 63. (0.00074) RY*( 5) C 2 s( 63.06%)p 0.13( 8.30%)d 0.45( 28.64%) 0.0000 0.0135 0.7930 0.0401 0.0006 0.0077 0.0149 0.1748 -0.1947 0.0079 0.0232 0.0492 -0.1061 0.0000 0.0000 0.0000 0.0000 0.3682 -0.1019 -0.0000 0.0000 -0.0000 -0.0000 -0.2165 -0.0899 0.2687 -0.1151 64. (0.00058) RY*( 6) C 2 s( 0.00%)p 1.00( 9.03%)d10.07( 90.97%) -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 0.0080 0.2407 -0.1728 -0.0495 -0.0000 -0.0000 0.5334 0.2423 0.7507 0.0545 -0.0000 0.0000 -0.0000 0.0000 65. (0.00051) RY*( 7) C 2 s( 10.34%)p 1.33( 13.73%)d 7.35( 75.94%) -0.0000 -0.0084 0.3019 -0.1101 -0.0050 -0.0026 0.0817 -0.0836 -0.1900 -0.0019 0.1619 -0.2135 -0.1251 0.0000 0.0000 0.0000 0.0000 -0.0070 0.1309 -0.0000 0.0000 -0.0000 -0.0000 0.7766 -0.1718 -0.3153 0.1008 66. (0.00040) RY*( 8) C 2 s( 0.00%)p 1.00( 7.66%)d12.05( 92.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0060 -0.1747 0.2111 -0.0387 0.0000 0.0000 -0.7168 0.3935 0.4713 0.1807 0.0000 -0.0000 0.0000 -0.0000 67. (0.00028) RY*( 9) C 2 s( 16.46%)p 3.86( 63.57%)d 1.21( 19.97%) -0.0000 -0.0070 -0.2757 0.2971 0.0152 -0.0019 0.0042 0.1517 -0.3314 0.0140 0.0689 0.6013 -0.3692 0.0000 0.0000 0.0000 0.0000 0.2216 0.1372 -0.0000 0.0000 -0.0000 -0.0000 0.0141 -0.3073 -0.1895 -0.0348 68. (0.00016) RY*(10) C 2 s( 0.00%)p 1.00( 14.19%)d 6.05( 85.81%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0030 0.1932 -0.3191 0.0528 -0.0000 -0.0000 0.0622 0.6892 -0.4306 0.4403 -0.0000 0.0000 -0.0000 0.0000 69. (0.00013) RY*(11) C 2 s( 34.20%)p 0.90( 30.90%)d 1.02( 34.91%) 0.0000 0.0049 -0.0509 0.5812 -0.0396 0.0122 0.1040 0.1157 -0.3553 -0.0073 -0.0052 -0.1318 0.3754 0.0000 0.0000 0.0000 0.0000 -0.2549 -0.4660 -0.0000 0.0000 -0.0000 -0.0000 0.1584 -0.0935 0.1017 -0.1508 70. (0.00012) RY*(12) C 2 s( 0.00%)p 1.00( 2.70%)d35.99( 97.30%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0052 0.1507 0.0055 0.0653 0.0000 0.0000 -0.0473 -0.5140 0.0960 0.8350 -0.0000 0.0000 -0.0000 0.0000 71. (0.00010) RY*(13) C 2 s( 2.44%)p18.60( 45.39%)d21.38( 52.17%) -0.0000 -0.0118 0.0933 0.0013 0.1248 0.0086 0.0620 -0.2684 0.0933 -0.0074 -0.1008 0.0018 -0.5992 -0.0000 -0.0000 -0.0000 -0.0000 -0.2120 -0.6290 0.0000 -0.0000 0.0000 0.0000 -0.1008 0.1000 -0.2438 0.0385 72. (0.00011) RY*(14) C 2 s( 4.24%)p 7.67( 32.50%)d14.92( 63.26%) -0.0000 -0.0234 0.1772 -0.0622 -0.0811 -0.0047 -0.0349 -0.1337 -0.4603 0.0038 -0.1143 0.0246 0.2834 -0.0000 0.0000 0.0000 0.0000 -0.0859 0.1209 -0.0000 0.0000 -0.0000 -0.0000 -0.3730 0.2262 -0.6209 0.1867 73. (0.00005) RY*(15) C 2 s( 7.51%)p 4.43( 33.24%)d 7.89( 59.25%) 74. (0.00004) RY*(16) C 2 s( 7.62%)p 7.85( 59.87%)d 4.26( 32.51%) 75. (0.00002) RY*(17) C 2 s( 19.78%)p 2.68( 52.94%)d 1.38( 27.28%) 76. (0.00001) RY*(18) C 2 s( 94.12%)p 0.05( 4.42%)d 0.02( 1.46%) 77. (0.00001) RY*(19) C 2 s( 25.09%)p 2.21( 55.44%)d 0.78( 19.47%) 78. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 79. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 82.24%)d 0.22( 17.76%) 80. (0.00000) RY*(22) C 2 s( 7.55%)p 0.51( 3.85%)d11.74( 88.60%) 81. (0.00615) RY*( 1) C 3 s( 0.19%)p99.99( 91.51%)d44.08( 8.30%) 0.0000 -0.0189 0.0297 0.0197 0.0161 0.0044 -0.0124 0.0392 -0.0186 0.0261 -0.9530 0.0623 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0312 -0.0694 0.0000 0.0000 -0.0000 -0.0000 -0.0789 0.2652 0.0242 -0.0060 82. (0.00251) RY*( 2) C 3 s( 0.26%)p99.99( 97.92%)d 7.10( 1.82%) -0.0000 -0.0119 0.0365 -0.0327 0.0047 -0.0335 -0.9693 0.1349 0.1257 0.0063 0.0516 0.0262 -0.0348 -0.0000 -0.0000 -0.0000 -0.0000 0.0654 0.0252 -0.0000 -0.0000 0.0000 0.0000 -0.0388 0.1011 0.0375 -0.0136 83. (0.00088) RY*( 3) C 3 s( 0.00%)p 1.00( 78.92%)d 0.27( 21.08%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0113 0.8493 0.2274 0.1268 0.0000 -0.0000 0.0399 0.0850 0.4206 -0.1584 0.0000 0.0000 0.0000 -0.0000 84. (0.00084) RY*( 4) C 3 s( 54.91%)p 0.07( 3.90%)d 0.75( 41.19%) -0.0000 0.0030 0.7399 -0.0400 0.0005 0.0022 -0.0313 -0.0075 0.0533 -0.0170 -0.1155 0.0087 0.1462 0.0000 0.0000 0.0000 0.0000 0.0311 -0.0053 0.0000 0.0000 -0.0000 -0.0000 0.5553 -0.3175 -0.0421 0.0042 85. (0.00070) RY*( 5) C 3 s( 9.52%)p 6.35( 60.48%)d 3.15( 29.99%) -0.0000 0.0008 0.3086 -0.0014 -0.0023 0.0136 0.0722 0.5924 -0.3259 -0.0135 0.0666 -0.3628 0.0777 0.0000 0.0000 0.0000 0.0000 -0.1932 0.3863 0.0000 0.0000 -0.0000 -0.0000 -0.2126 0.2554 -0.0488 0.0227 86. (0.00050) RY*( 6) C 3 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0086 -0.0388 -0.0318 -0.0828 -0.0000 0.0000 0.7889 0.5865 -0.1133 -0.1068 0.0000 0.0000 0.0000 -0.0000 87. (0.00031) RY*( 7) C 3 s( 3.47%)p 3.05( 10.58%)d24.75( 85.94%) -0.0000 -0.0157 0.1717 -0.0075 -0.0703 0.0124 0.0800 0.1168 0.2156 -0.0065 0.0896 -0.1692 0.0497 -0.0000 -0.0000 -0.0000 -0.0000 0.5535 -0.3715 -0.0000 -0.0000 0.0000 0.0000 -0.2076 0.1795 -0.4940 0.3094 88. (0.00018) RY*( 8) C 3 s( 0.00%)p 1.00( 27.21%)d 2.68( 72.79%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0100 -0.4079 0.2660 -0.1868 -0.0000 0.0000 0.2634 -0.3359 0.6414 -0.3664 -0.0000 -0.0000 -0.0000 0.0000 89. (0.00018) RY*( 9) C 3 s( 15.19%)p 4.72( 71.65%)d 0.87( 13.17%) -0.0000 -0.0071 0.2161 0.3225 -0.0332 0.0012 0.0396 0.0262 -0.1799 -0.0032 0.1605 0.7906 0.1761 0.0000 0.0000 0.0000 0.0000 0.0297 0.0468 0.0000 0.0000 -0.0000 -0.0000 -0.0885 0.3315 -0.0909 -0.0509 90. (0.00015) RY*(10) C 3 s( 10.44%)p 1.31( 13.66%)d 7.27( 75.90%) -0.0000 0.0287 0.3200 0.0334 -0.0035 0.0010 0.1028 -0.0588 0.3092 -0.0272 0.0586 -0.0773 0.1298 -0.0000 -0.0000 -0.0000 -0.0000 0.2763 -0.0383 -0.0000 -0.0000 0.0000 0.0000 -0.4337 0.0031 0.6416 -0.2854 91. (0.00010) RY*(11) C 3 s( 35.23%)p 1.14( 40.04%)d 0.70( 24.74%) 92. (0.00005) RY*(12) C 3 s( 12.95%)p 3.28( 42.46%)d 3.44( 44.59%) 93. (0.00004) RY*(13) C 3 s( 48.32%)p 0.27( 13.02%)d 0.80( 38.67%) 94. (0.00002) RY*(14) C 3 s( 9.76%)p 1.94( 18.98%)d 7.30( 71.26%) 95. (0.00002) RY*(15) C 3 s( 0.00%)p 1.00( 84.07%)d 0.19( 15.93%) 96. (0.00001) RY*(16) C 3 s( 5.87%)p14.49( 85.03%)d 1.55( 9.10%) 97. (0.00000) RY*(17) C 3 s( 89.10%)p 0.01( 1.31%)d 0.11( 9.58%) 98. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 2.66%)d36.66( 97.34%) 99. (0.00001) RY*(19) C 3 s( 0.00%)p 1.00( 9.24%)d 9.83( 90.76%) 100. (0.00000) RY*(20) C 3 s( 1.91%)p14.01( 26.73%)d37.41( 71.36%) 101. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 97.00%)d 0.03( 3.00%) 102. (0.00000) RY*(22) C 3 s( 3.01%)p 7.61( 22.87%)d24.66( 74.13%) 103. (0.00619) RY*( 1) C 4 s( 0.47%)p99.99( 89.49%)d21.37( 10.04%) 0.0000 -0.0204 0.0633 0.0066 0.0154 0.0280 -0.8821 0.0600 -0.0320 0.0112 -0.3324 0.0267 0.0085 -0.0000 -0.0000 -0.0000 -0.0000 0.0735 -0.2088 0.0000 0.0000 -0.0000 -0.0000 0.0596 -0.2128 0.0463 -0.0203 104. (0.00218) RY*( 2) C 4 s( 0.18%)p99.99( 99.61%)d 1.11( 0.20%) 0.0000 -0.0003 -0.0127 0.0364 0.0186 0.0189 0.3371 -0.0758 -0.0753 -0.0461 -0.8971 0.1502 0.2032 0.0000 0.0000 0.0000 0.0000 0.0091 -0.0113 -0.0000 -0.0000 0.0000 0.0000 -0.0356 0.0221 -0.0084 -0.0015 105. (0.00119) RY*( 3) C 4 s( 0.00%)p 1.00( 81.20%)d 0.23( 18.80%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0157 0.8838 0.1249 0.1230 0.0000 0.0000 0.3624 -0.1444 0.1877 -0.0232 -0.0000 0.0000 -0.0000 0.0000 106. (0.00070) RY*( 4) C 4 s( 23.75%)p 1.39( 33.01%)d 1.82( 43.24%) -0.0000 0.0014 0.4775 -0.0955 0.0206 -0.0061 -0.0426 0.2157 -0.0496 -0.0075 -0.0187 -0.4432 0.2870 -0.0000 -0.0000 -0.0000 -0.0000 -0.0333 -0.2215 0.0000 0.0000 -0.0000 -0.0000 -0.4196 0.4536 -0.0176 -0.0028 107. (0.00055) RY*( 5) C 4 s( 30.05%)p 0.70( 21.04%)d 1.63( 48.91%) -0.0000 0.0051 0.5359 -0.1134 -0.0217 -0.0096 -0.1024 -0.1211 0.1766 0.0006 -0.0246 0.3737 -0.1168 -0.0000 -0.0000 -0.0000 -0.0000 -0.4557 0.4783 0.0000 0.0000 -0.0000 -0.0000 -0.2039 -0.0681 0.0638 -0.0497 108. (0.00029) RY*( 6) C 4 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) -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 -0.0061 -0.0736 0.0309 0.0181 -0.0000 -0.0000 -0.2326 -0.2606 0.6454 0.6743 -0.0000 0.0000 -0.0000 0.0000 109. (0.00020) RY*( 7) C 4 s( 51.93%)p 0.25( 13.05%)d 0.67( 35.02%) -0.0000 -0.0016 0.5538 0.4564 -0.0653 -0.0162 0.2099 0.1689 0.2034 -0.0064 0.0730 0.0836 0.0624 -0.0000 -0.0000 -0.0000 -0.0000 0.2087 -0.2877 0.0000 0.0000 -0.0000 -0.0000 0.2317 -0.3926 -0.1217 0.0352 110. (0.00012) RY*( 8) C 4 s( 31.61%)p 0.13( 3.96%)d 2.04( 64.43%) 0.0000 -0.0208 -0.2583 0.4963 0.0516 0.0236 -0.0767 0.0314 -0.1019 0.0161 0.0437 0.1399 -0.0099 -0.0000 -0.0000 -0.0000 -0.0000 -0.2989 -0.0838 0.0000 0.0000 -0.0000 -0.0000 -0.4894 -0.0490 -0.5309 0.1554 111. (0.00005) RY*( 9) C 4 s( 20.03%)p 2.72( 54.48%)d 1.27( 25.49%) 112. (0.00004) RY*(10) C 4 s( 2.64%)p28.38( 74.99%)d 8.47( 22.37%) 113. (0.00005) RY*(11) C 4 s( 16.98%)p 2.20( 37.37%)d 2.69( 45.65%) 114. (0.00004) RY*(12) C 4 s( 0.00%)p 1.00( 25.30%)d 2.95( 74.70%) 115. (0.00001) RY*(13) C 4 s( 16.17%)p 0.84( 13.52%)d 4.35( 70.31%) 116. (0.00001) RY*(14) C 4 s( 13.85%)p 2.01( 27.80%)d 4.21( 58.34%) 117. (0.00002) RY*(15) C 4 s( 1.33%)p32.45( 43.11%)d41.82( 55.56%) 118. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 8.15%)d11.27( 91.85%) 119. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 11.92%)d 7.39( 88.08%) 120. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 74.91%)d 0.33( 25.09%) 121. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 97.87%)d 0.02( 2.13%) 122. (0.00000) RY*(20) C 4 s( 83.96%)p 0.15( 12.55%)d 0.04( 3.49%) 123. (0.00000) RY*(21) C 4 s( 6.57%)p10.83( 71.18%)d 3.39( 22.25%) 124. (0.00000) RY*(22) C 4 s( 0.58%)p 8.62( 5.01%)d99.99( 94.41%) 125. (0.00623) RY*( 1) C 5 s( 0.43%)p99.99( 89.62%)d23.22( 9.95%) 0.0000 -0.0212 0.0517 -0.0339 0.0041 0.0264 -0.7161 0.0730 -0.0380 -0.0197 0.6118 -0.0337 0.0074 -0.0000 -0.0000 -0.0000 -0.0000 -0.1041 0.2899 -0.0000 -0.0000 -0.0000 -0.0000 0.0136 -0.0452 0.0460 -0.0170 126. (0.00228) RY*( 2) C 5 s( 0.09%)p99.99( 98.67%)d14.25( 1.24%) -0.0000 0.0009 0.0211 -0.0000 -0.0206 -0.0318 -0.6200 0.0282 0.1571 -0.0348 -0.7396 0.0376 0.1617 -0.0000 -0.0000 -0.0000 -0.0000 -0.0163 0.0171 -0.0000 -0.0000 -0.0000 -0.0000 0.0834 -0.0680 0.0169 -0.0023 127. (0.00079) RY*( 3) C 5 s( 33.74%)p 0.43( 14.56%)d 1.53( 51.70%) -0.0000 0.0056 0.5754 -0.0704 0.0364 -0.0058 -0.1193 0.1740 -0.0219 0.0059 0.0170 0.2815 -0.1447 0.0000 0.0000 0.0000 0.0000 0.4619 -0.2243 0.0000 0.0000 0.0000 0.0000 -0.2922 0.3976 0.0691 -0.0713 128. (0.00065) RY*( 4) C 5 s( 0.00%)p 1.00( 50.45%)d 0.98( 49.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 0.6848 0.1451 0.1185 0.0000 0.0000 -0.1649 -0.2984 -0.5531 -0.2708 0.0000 0.0000 0.0000 0.0000 129. (0.00061) RY*( 5) C 5 s( 9.11%)p 3.88( 35.39%)d 6.09( 55.50%) -0.0000 0.0030 0.2943 -0.0646 -0.0180 -0.0020 -0.0522 -0.3911 0.1556 -0.0001 0.1173 -0.3973 0.0489 -0.0000 -0.0000 -0.0000 -0.0000 0.4285 -0.2996 -0.0000 -0.0000 -0.0000 -0.0000 0.2590 -0.4621 0.0227 -0.0224 130. (0.00041) RY*( 6) C 5 s( 0.00%)p 1.00( 18.05%)d 4.54( 81.95%) 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 0.0069 0.4213 0.0355 0.0414 0.0000 0.0000 0.7654 0.0635 0.0436 0.4771 0.0000 0.0000 0.0000 0.0000 131. (0.00021) RY*( 7) C 5 s( 49.23%)p 0.29( 14.47%)d 0.74( 36.30%) -0.0000 -0.0034 0.6441 0.2632 -0.0904 -0.0128 0.1500 0.0797 0.1182 0.0162 -0.0956 -0.0351 -0.3018 0.0000 0.0000 0.0000 0.0000 -0.3291 0.3766 0.0000 0.0000 0.0000 0.0000 0.2278 -0.1294 -0.1826 0.1039 132. (0.00013) RY*( 8) C 5 s( 43.41%)p 0.08( 3.50%)d 1.22( 53.09%) 0.0000 -0.0178 -0.2542 0.6043 0.0634 0.0178 -0.0587 0.1003 0.0210 -0.0193 -0.0101 -0.1009 -0.1006 0.0000 0.0000 0.0000 0.0000 0.4965 0.2113 0.0000 0.0000 0.0000 0.0000 -0.1674 -0.0431 -0.4510 0.0803 133. (0.00006) RY*( 9) C 5 s( 2.26%)p37.05( 83.66%)d 6.24( 14.08%) 134. (0.00005) RY*(10) C 5 s( 0.00%)p 1.00( 36.48%)d 1.74( 63.52%) 135. (0.00005) RY*(11) C 5 s( 9.80%)p 1.46( 14.34%)d 7.74( 75.86%) 136. (0.00004) RY*(12) C 5 s( 7.55%)p 6.68( 50.40%)d 5.57( 42.05%) 137. (0.00001) RY*(13) C 5 s( 13.41%)p 5.26( 70.55%)d 1.20( 16.04%) 138. (0.00000) RY*(14) C 5 s( 94.89%)p 0.04( 3.90%)d 0.01( 1.21%) 139. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 80.89%)d 0.24( 19.11%) 140. (0.00001) RY*(16) C 5 s( 1.08%)p35.30( 38.03%)d56.52( 60.89%) 141. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 11.33%)d 7.83( 88.67%) 142. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 4.57%)d20.90( 95.43%) 143. (0.00000) RY*(19) C 5 s( 22.24%)p 1.20( 26.67%)d 2.30( 51.09%) 144. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 98.27%)d 0.02( 1.73%) 145. (0.00000) RY*(21) C 5 s( 12.60%)p 3.44( 43.40%)d 3.49( 43.99%) 146. (0.00000) RY*(22) C 5 s( 0.29%)p44.73( 12.97%)d99.99( 86.74%) 147. (0.00622) RY*( 1) C 6 s( 0.10%)p99.99( 89.63%)d99.99( 10.27%) -0.0000 0.0168 0.0258 0.0011 -0.0060 -0.0093 -0.4290 -0.0405 0.0730 0.0271 -0.8360 0.0702 -0.0264 -0.0000 -0.0000 -0.0000 -0.0000 -0.0401 0.1087 -0.0000 -0.0000 -0.0000 -0.0000 0.1406 -0.2545 -0.0645 0.0239 148. (0.00288) RY*( 2) C 6 s( 0.37%)p99.99( 97.81%)d 4.86( 1.82%) -0.0000 -0.0119 0.0510 0.0284 0.0139 -0.0405 -0.8746 0.1658 0.0999 0.0038 0.4099 -0.0668 0.0381 -0.0000 -0.0000 -0.0000 -0.0000 0.0439 -0.1169 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 0.0442 0.0219 -0.0041 149. (0.00093) RY*( 3) C 6 s( 58.10%)p 0.10( 5.92%)d 0.62( 35.98%) 0.0000 0.0023 0.7620 0.0140 0.0147 0.0186 0.0739 0.0703 -0.1311 0.0139 0.1510 -0.0046 -0.0905 0.0000 0.0000 0.0000 0.0000 -0.2148 0.0388 0.0000 0.0000 0.0000 0.0000 0.4859 -0.2723 0.0157 -0.0401 150. (0.00094) RY*( 4) C 6 s( 0.00%)p 1.00( 93.29%)d 0.07( 6.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.9469 0.1319 0.1363 0.0000 0.0000 -0.1532 -0.1298 -0.1634 0.0079 0.0000 0.0000 0.0000 0.0000 151. (0.00046) RY*( 5) C 6 s( 10.22%)p 4.72( 48.22%)d 4.07( 41.56%) 0.0000 -0.0017 0.3059 0.0887 -0.0271 0.0208 0.0605 0.6065 -0.2318 0.0086 -0.2221 0.0744 -0.0400 -0.0000 -0.0000 -0.0000 -0.0000 0.0640 -0.3880 -0.0000 -0.0000 -0.0000 -0.0000 -0.3905 0.1997 -0.2287 0.1278 152. (0.00031) RY*( 6) C 6 s( 0.00%)p 1.00( 1.41%)d70.03( 98.59%) 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 0.0093 -0.0118 0.0775 -0.0885 0.0000 0.0000 0.2953 0.5069 -0.7463 0.2913 0.0000 0.0000 0.0000 0.0000 153. (0.00024) RY*( 7) C 6 s( 0.00%)p 1.00( 18.60%)d 4.38( 81.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.2601 -0.3365 0.0705 0.0000 0.0000 0.6702 0.3779 0.3519 -0.3135 0.0000 0.0000 0.0000 0.0000 154. (0.00024) RY*( 8) C 6 s( 5.82%)p 8.42( 48.98%)d 7.77( 45.20%) 0.0000 0.0153 0.1755 -0.1370 -0.0914 0.0114 0.0215 0.1780 0.4914 0.0145 0.0217 0.2726 -0.3756 0.0000 0.0000 0.0000 0.0000 -0.2871 0.3404 0.0000 0.0000 0.0000 0.0000 -0.3946 0.0293 0.2990 -0.0882 155. (0.00009) RY*( 9) C 6 s( 29.04%)p 0.73( 21.14%)d 1.72( 49.82%) 156. (0.00007) RY*(10) C 6 s( 37.44%)p 1.34( 50.17%)d 0.33( 12.39%) 157. (0.00005) RY*(11) C 6 s( 5.01%)p 5.00( 25.07%)d13.96( 69.92%) 158. (0.00004) RY*(12) C 6 s( 5.81%)p 5.13( 29.83%)d11.07( 64.36%) 159. (0.00002) RY*(13) C 6 s( 17.35%)p 3.35( 58.08%)d 1.42( 24.57%) 160. (0.00001) RY*(14) C 6 s( 6.71%)p 7.65( 51.34%)d 6.25( 41.96%) 161. (0.00000) RY*(15) C 6 s( 89.74%)p 0.09( 7.82%)d 0.03( 2.43%) 162. (0.00001) RY*(16) C 6 s( 0.00%)p 1.00( 10.37%)d 8.65( 89.63%) 163. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 96.98%)d 0.03( 3.02%) 164. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 2.16%)d45.35( 97.84%) 165. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 77.25%)d 0.29( 22.75%) 166. (0.00001) RY*(20) C 6 s( 23.13%)p 0.48( 11.17%)d 2.84( 65.70%) 167. (0.00001) RY*(21) C 6 s( 10.14%)p 5.14( 52.12%)d 3.72( 37.75%) 168. (0.00000) RY*(22) C 6 s( 1.13%)p 2.54( 2.87%)d84.87( 95.99%) 169. (0.00791) RY*( 1) C 7 s( 1.31%)p74.31( 97.10%)d 1.22( 1.59%) -0.0000 0.0533 0.0989 0.0026 -0.0211 -0.0163 -0.7108 -0.0541 0.0371 -0.0251 -0.6777 0.0166 0.0318 0.0000 0.0000 0.0000 0.0000 0.0841 -0.0527 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0734 -0.0211 0.0013 170. (0.00351) RY*( 2) C 7 s( 1.81%)p50.53( 91.64%)d 3.61( 6.55%) -0.0000 -0.0006 0.1337 0.0157 0.0002 -0.0115 0.6421 -0.0753 0.0513 0.0087 -0.6652 0.2305 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.1703 0.1725 0.0000 0.0000 0.0000 0.0000 0.0339 -0.0677 -0.0226 -0.0220 171. (0.00225) RY*( 3) C 7 s( 9.85%)p 2.05( 20.20%)d 7.10( 69.95%) 0.0000 0.0113 0.2563 0.1807 -0.0037 -0.0157 0.0751 -0.2188 0.0848 -0.0170 -0.0678 -0.3515 0.1124 -0.0000 -0.0000 -0.0000 -0.0000 0.2838 0.1982 -0.0000 -0.0000 -0.0000 -0.0000 -0.1702 0.4791 0.4064 0.3949 172. (0.00172) RY*( 4) C 7 s( 0.00%)p 1.00( 20.43%)d 3.90( 79.57%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0077 -0.3609 -0.2497 -0.1077 0.0000 -0.0000 0.8220 0.0047 0.3053 -0.1636 -0.0000 -0.0000 0.0000 0.0000 173. (0.00081) RY*( 5) C 7 s( 8.37%)p 5.44( 45.53%)d 5.51( 46.10%) -0.0000 0.0060 0.2797 -0.0687 0.0271 -0.0162 -0.1562 -0.2019 0.3076 0.0037 0.2286 0.3607 -0.3359 -0.0000 -0.0000 -0.0000 -0.0000 0.0863 0.5731 -0.0000 -0.0000 -0.0000 -0.0000 -0.0011 -0.3248 0.1014 0.0970 174. (0.00065) RY*( 6) C 7 s( 32.01%)p 0.20( 6.32%)d 1.93( 61.68%) 0.0000 0.0035 0.5631 -0.0367 0.0396 -0.0109 -0.0010 0.2323 -0.0353 -0.0076 0.0727 0.0059 0.0494 -0.0000 -0.0000 -0.0000 -0.0000 -0.3593 -0.4037 -0.0000 -0.0000 -0.0000 -0.0000 -0.2962 -0.3251 0.2425 0.2690 175. (0.00057) RY*( 7) C 7 s( 0.00%)p 1.00( 5.63%)d16.75( 94.37%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0087 -0.2337 0.0319 0.0253 0.0000 -0.0000 -0.4497 0.0348 0.8025 -0.3102 -0.0000 -0.0000 0.0000 0.0000 176. (0.00044) RY*( 8) C 7 s( 1.01%)p 7.07( 7.14%)d90.99( 91.85%) 0.0000 -0.0101 -0.0357 0.0891 0.0279 0.0083 0.1455 -0.1149 -0.1593 -0.0069 -0.0487 -0.0890 -0.0352 -0.0000 -0.0000 -0.0000 -0.0000 0.5876 -0.0876 -0.0000 -0.0000 -0.0000 -0.0000 -0.6016 -0.3870 -0.2055 -0.1082 177. (0.00026) RY*( 9) C 7 s( 42.78%)p 0.43( 18.33%)d 0.91( 38.89%) 0.0000 -0.0158 0.5914 -0.2292 -0.1589 -0.0092 0.0351 -0.1823 0.0925 -0.0103 0.0565 -0.3462 -0.1307 -0.0000 0.0000 0.0000 0.0000 0.0030 -0.0442 0.0000 0.0000 0.0000 0.0000 0.1037 0.1899 -0.4422 -0.3803 178. (0.00023) RY*(10) C 7 s( 0.00%)p 1.00( 61.22%)d 0.63( 38.78%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0128 0.7648 0.0092 0.1646 -0.0000 0.0000 0.2189 -0.4721 0.2900 -0.1815 -0.0000 -0.0000 0.0000 0.0000 179. (0.00012) RY*(11) C 7 s( 13.36%)p 1.34( 17.97%)d 5.14( 68.68%) 0.0000 -0.0031 -0.2172 0.2695 -0.1175 -0.0230 -0.1161 -0.3480 0.0644 -0.0070 0.0190 -0.1998 -0.0089 -0.0000 -0.0000 -0.0000 -0.0000 -0.6175 0.2072 -0.0000 -0.0000 -0.0000 -0.0000 -0.4866 0.0150 -0.1156 -0.1104 180. (0.00007) RY*(12) C 7 s( 6.38%)p13.29( 84.79%)d 1.38( 8.82%) 181. (0.00006) RY*(13) C 7 s( 0.00%)p 1.00( 26.99%)d 2.71( 73.01%) 182. (0.00005) RY*(14) C 7 s( 37.17%)p 1.20( 44.56%)d 0.49( 18.27%) 183. (0.00002) RY*(15) C 7 s( 8.19%)p10.11( 82.80%)d 1.10( 9.01%) 184. (0.00002) RY*(16) C 7 s( 34.10%)p 0.51( 17.55%)d 1.42( 48.35%) 185. (0.00001) RY*(17) C 7 s( 84.89%)p 0.16( 13.17%)d 0.02( 1.94%) 186. (0.00001) RY*(18) C 7 s( 0.00%)p 1.00( 4.89%)d19.44( 95.11%) 187. (0.00001) RY*(19) C 7 s( 5.30%)p 9.40( 49.83%)d 8.46( 44.87%) 188. (0.00001) RY*(20) C 7 s( 0.00%)p 1.00( 86.13%)d 0.16( 13.87%) 189. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 94.76%)d 0.06( 5.24%) 190. (0.00000) RY*(22) C 7 s( 13.79%)p 0.22( 2.99%)d 6.04( 83.22%) 191. (0.00215) RY*( 1) O 8 s( 0.00%)p 1.00( 94.15%)d 0.06( 5.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0138 0.9675 -0.0632 0.0360 0.0000 0.0000 -0.2127 -0.0904 0.0371 -0.0609 0.0000 0.0000 0.0000 0.0000 192. (0.00209) RY*( 2) O 8 s( 10.46%)p 8.34( 87.15%)d 0.23( 2.39%) 0.0000 0.0037 0.2967 0.1285 0.0004 -0.0061 -0.2395 0.0438 0.0373 -0.0050 0.8943 -0.1021 -0.0234 0.0000 0.0000 0.0000 0.0000 -0.0330 -0.1082 0.0000 0.0000 0.0000 0.0000 0.0288 0.0951 0.0300 -0.0184 193. (0.00053) RY*( 3) O 8 s( 59.37%)p 0.53( 31.27%)d 0.16( 9.36%) 0.0000 0.0044 0.7632 0.1053 0.0097 -0.0036 0.3951 0.3465 -0.0197 -0.0036 -0.1598 0.0974 0.0327 0.0000 0.0000 0.0000 0.0000 0.1957 0.0159 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0543 0.2267 -0.0259 194. (0.00023) RY*( 4) O 8 s( 2.39%)p16.04( 38.38%)d24.75( 59.23%) 0.0000 0.0095 0.1512 0.0309 -0.0035 -0.0432 -0.5737 -0.0811 -0.0001 -0.0137 -0.1802 0.0512 -0.1047 -0.0000 -0.0000 -0.0000 -0.0000 0.6347 -0.0517 -0.0000 -0.0000 -0.0000 -0.0000 -0.4116 0.1104 -0.0584 0.0423 195. (0.00018) RY*( 5) O 8 s( 34.55%)p 0.65( 22.32%)d 1.25( 43.13%) -0.0000 -0.0064 0.2879 0.5123 -0.0115 0.0293 -0.3279 -0.0632 0.0529 -0.0106 -0.2510 0.0042 0.2118 -0.0000 -0.0000 -0.0000 -0.0000 -0.5744 0.0292 -0.0000 -0.0000 -0.0000 -0.0000 -0.1870 -0.0133 -0.2547 0.0235 196. (0.00018) RY*( 6) O 8 s( 7.56%)p 2.54( 19.16%)d 9.70( 73.28%) 0.0000 -0.0159 0.2665 -0.0608 -0.0243 -0.0427 -0.2380 -0.2055 -0.1008 0.0166 -0.1581 -0.2339 -0.0275 0.0000 0.0000 0.0000 0.0000 0.1584 -0.0171 0.0000 0.0000 0.0000 0.0000 0.7846 -0.0890 -0.2854 0.0504 197. (0.00011) RY*( 7) O 8 s( 0.00%)p 1.00( 22.93%)d 3.36( 77.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0302 -0.0579 0.4537 -0.1385 0.0000 0.0000 -0.3340 0.1990 0.7780 -0.1193 0.0000 0.0000 0.0000 0.0000 198. (0.00007) RY*( 8) O 8 s( 11.65%)p 6.89( 80.25%)d 0.70( 8.11%) 199. (0.00004) RY*( 9) O 8 s( 0.00%)p 1.00( 74.20%)d 0.35( 25.80%) 200. (0.00002) RY*(10) O 8 s( 3.74%)p22.88( 85.59%)d 2.85( 10.67%) 201. (0.00003) RY*(11) O 8 s( 12.01%)p 7.16( 86.01%)d 0.17( 1.99%) 202. (0.00003) RY*(12) O 8 s( 1.34%)p16.28( 21.79%)d57.46( 76.87%) 203. (0.00000) RY*(13) O 8 s( 2.49%)p38.31( 95.25%)d 0.91( 2.26%) 204. (0.00000) RY*(14) O 8 s( 0.18%)p 9.46( 1.67%)d99.99( 98.15%) 205. (0.00000) RY*(15) O 8 s( 0.00%)p 1.00( 5.03%)d18.90( 94.97%) 206. (0.00000) RY*(16) O 8 s( 0.00%)p 1.00( 3.85%)d24.95( 96.15%) 207. (0.00000) RY*(17) O 8 s( 99.77%)p 0.00( 0.20%)d 0.00( 0.02%) 208. (0.00000) RY*(18) O 8 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 209. (0.00000) RY*(19) O 8 s( 54.23%)p 0.53( 28.54%)d 0.32( 17.23%) 210. (0.00000) RY*(20) O 8 s( 0.00%)p 1.00( 1.73%)d56.91( 98.27%) 211. (0.00000) RY*(21) O 8 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 212. (0.00000) RY*(22) O 8 s( 0.32%)p 4.55( 1.48%)d99.99( 98.20%) 213. (0.00244) RY*( 1) H 9 s( 96.18%)p 0.04( 3.82%) -0.0162 0.9806 -0.0080 0.1810 -0.0737 0.0000 214. (0.00055) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 215. (0.00037) RY*( 3) H 9 s( 25.08%)p 2.99( 74.92%) -0.0130 0.0468 0.4985 -0.5155 -0.6953 0.0000 216. (0.00022) RY*( 4) H 9 s( 41.73%)p 1.40( 58.27%) 0.0194 0.1158 0.6352 -0.3142 0.6957 0.0000 217. (0.00005) RY*( 5) H 9 s( 37.08%)p 1.70( 62.92%) 218. (0.00086) RY*( 1) H 10 s( 99.53%)p 0.00( 0.47%) -0.0014 0.9977 0.0005 -0.0624 0.0275 0.0000 219. (0.00022) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 220. (0.00017) RY*( 3) H 10 s( 87.87%)p 0.14( 12.13%) 0.0064 0.0035 0.9374 -0.0850 -0.3377 0.0000 221. (0.00004) RY*( 4) H 10 s( 11.61%)p 7.62( 88.39%) 222. (0.00004) RY*( 5) H 10 s( 1.03%)p95.82( 98.97%) 223. (0.00048) RY*( 1) H 11 s( 97.86%)p 0.02( 2.14%) 0.0035 0.9892 0.0130 0.1235 -0.0783 0.0000 224. (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 225. (0.00016) RY*( 3) H 11 s( 93.05%)p 0.07( 6.95%) 0.0044 -0.0500 0.9633 0.1720 -0.1997 0.0000 226. (0.00005) RY*( 4) H 11 s( 1.53%)p64.20( 98.47%) 227. (0.00004) RY*( 5) H 11 s( 7.59%)p12.17( 92.41%) 228. (0.00050) RY*( 1) H 12 s( 97.54%)p 0.03( 2.46%) 0.0034 0.9876 0.0110 0.1540 0.0293 0.0000 229. (0.00022) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 230. (0.00016) RY*( 3) H 12 s( 95.41%)p 0.05( 4.59%) 0.0033 -0.0425 0.9759 0.1809 0.1147 0.0000 231. (0.00005) RY*( 4) H 12 s( 0.31%)p99.99( 99.69%) 232. (0.00003) RY*( 5) H 12 s( 6.78%)p13.75( 93.22%) 233. (0.00066) RY*( 1) H 13 s( 99.27%)p 0.01( 0.73%) -0.0022 0.9963 -0.0036 0.0543 -0.0663 -0.0000 234. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0000 235. (0.00018) RY*( 3) H 13 s( 90.33%)p 0.11( 9.67%) 0.0057 0.0185 0.9502 0.0884 0.2981 0.0000 236. (0.00006) RY*( 4) H 13 s( 1.87%)p52.43( 98.13%) 237. (0.00004) RY*( 5) H 13 s( 8.57%)p10.66( 91.43%) 238. (0.00365) RY*( 1) O 14 s( 24.14%)p 3.01( 72.71%)d 0.13( 3.15%) -0.0000 0.0030 0.4753 -0.1243 -0.0023 0.0230 -0.2758 -0.0988 -0.0099 -0.0236 0.7998 0.0023 -0.0178 0.0000 0.0000 0.0000 0.0000 0.0972 -0.1106 0.0000 0.0000 0.0000 0.0000 -0.0818 0.0559 -0.0027 -0.0006 239. (0.00178) RY*( 2) O 14 s( 0.00%)p 1.00( 97.82%)d 0.02( 2.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.9806 0.1249 0.0310 0.0000 0.0000 0.0388 -0.1112 -0.0880 -0.0137 0.0000 0.0000 0.0000 0.0000 240. (0.00043) RY*( 3) O 14 s( 50.55%)p 0.82( 41.39%)d 0.16( 8.06%) -0.0000 0.0024 0.6667 0.2467 -0.0125 0.0160 -0.2656 -0.2674 0.0125 -0.0030 -0.5043 -0.1122 0.0672 0.0000 0.0000 0.0000 0.0000 0.0527 0.0404 0.0000 0.0000 0.0000 0.0000 -0.2625 -0.0622 0.0364 -0.0451 241. (0.00028) RY*( 4) O 14 s( 0.00%)p 1.00( 7.73%)d11.93( 92.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 0.0696 0.2669 -0.0346 0.0000 0.0000 -0.3584 0.1194 0.8627 -0.1890 0.0000 0.0000 0.0000 0.0000 242. (0.00024) RY*( 5) O 14 s( 9.62%)p 2.62( 25.21%)d 6.77( 65.17%) -0.0000 0.0065 -0.2087 0.2292 0.0068 0.0385 0.0077 0.1754 0.1660 -0.0110 0.0749 0.4310 0.0282 -0.0000 -0.0000 -0.0000 -0.0000 0.2151 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.7750 0.0575 0.0363 -0.0105 243. (0.00021) RY*( 6) O 14 s( 20.23%)p 2.59( 52.33%)d 1.36( 27.44%) -0.0000 0.0090 0.4289 -0.1332 0.0237 0.0236 0.5349 0.1486 0.2010 0.0331 0.0159 0.4126 0.0511 0.0000 0.0000 0.0000 0.0000 -0.4946 0.1326 0.0000 0.0000 0.0000 0.0000 0.0145 -0.0867 -0.0492 0.0450 244. (0.00015) RY*( 7) O 14 s( 27.77%)p 0.96( 26.52%)d 1.65( 45.71%) 0.0000 -0.0007 -0.2067 0.4847 -0.0056 -0.0126 -0.4110 -0.2068 0.0770 0.0286 0.1324 0.1705 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.5363 0.1414 -0.0000 -0.0000 -0.0000 -0.0000 0.0984 -0.0880 -0.3412 0.1250 245. (0.00012) RY*( 8) O 14 s( 0.00%)p 1.00( 75.55%)d 0.32( 24.45%) 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 0.0060 -0.0956 0.8619 -0.0593 0.0000 0.0000 -0.1469 0.2991 -0.3290 0.1588 0.0000 0.0000 0.0000 0.0000 246. (0.00010) RY*( 9) O 14 s( 5.62%)p10.86( 61.08%)d 5.92( 33.29%) -0.0000 0.0157 -0.1182 0.2045 -0.0132 0.0474 0.3981 -0.3155 -0.0986 0.0135 0.2083 -0.5440 0.0359 -0.0000 -0.0000 -0.0000 -0.0000 -0.3321 -0.0165 -0.0000 -0.0000 -0.0000 -0.0000 -0.3596 -0.0801 0.2944 0.0068 247. (0.00003) RY*(10) O 14 s( 12.38%)p 5.52( 68.37%)d 1.55( 19.25%) 248. (0.00003) RY*(11) O 14 s( 1.46%)p14.79( 21.62%)d52.63( 76.92%) 249. (0.00001) RY*(12) O 14 s( 42.54%)p 0.97( 41.24%)d 0.38( 16.22%) 250. (0.00000) RY*(13) O 14 s( 0.74%)p99.99( 97.83%)d 1.95( 1.44%) 251. (0.00000) RY*(14) O 14 s( 1.28%)p 1.43( 1.82%)d75.87( 96.90%) 252. (0.00001) RY*(15) O 14 s( 0.00%)p 1.00( 8.49%)d10.78( 91.51%) 253. (0.00000) RY*(16) O 14 s( 0.00%)p 1.00( 9.93%)d 9.07( 90.07%) 254. (0.00000) RY*(17) O 14 s( 99.83%)p 0.00( 0.10%)d 0.00( 0.07%) 255. (0.00000) RY*(18) O 14 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 256. (0.00001) RY*(19) O 14 s( 1.48%)p58.83( 86.88%)d 7.88( 11.64%) 257. (0.00000) RY*(20) O 14 s( 1.44%)p 0.89( 1.28%)d67.39( 97.27%) 258. (0.00000) RY*(21) O 14 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 259. (0.00000) RY*(22) O 14 s( 0.92%)p 2.66( 2.46%)d99.99( 96.62%) 260. (0.00196) RY*( 1) O 15 s( 7.25%)p12.28( 89.00%)d 0.52( 3.75%) -0.0000 0.0060 0.2690 -0.0050 -0.0018 -0.0001 -0.8414 -0.1230 0.0158 -0.0057 0.3790 0.0941 -0.1194 -0.0000 -0.0000 -0.0000 -0.0000 -0.0406 -0.0979 -0.0000 -0.0000 -0.0000 -0.0000 0.1251 -0.0936 -0.0391 -0.0191 261. (0.00087) RY*( 2) O 15 s( 0.00%)p 1.00( 94.91%)d 0.05( 5.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.9570 -0.1695 0.0676 0.0000 0.0000 0.1244 0.0023 0.0513 0.1810 0.0000 0.0000 0.0000 0.0000 262. (0.00073) RY*( 3) O 15 s( 13.51%)p 2.77( 37.49%)d 3.63( 49.00%) -0.0000 0.0164 0.3635 0.0526 -0.0001 0.0116 0.3785 -0.1362 -0.0116 0.0015 0.4100 -0.1673 -0.1292 0.0000 0.0000 0.0000 0.0000 0.4376 0.0247 0.0000 0.0000 0.0000 0.0000 0.5088 -0.1158 0.1532 -0.0460 263. (0.00026) RY*( 4) O 15 s( 0.00%)p 1.00( 2.14%)d45.65( 97.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 -0.0771 0.1130 -0.0453 0.0000 0.0000 0.9015 -0.2054 -0.3514 0.0141 0.0000 0.0000 0.0000 0.0000 264. (0.00024) RY*( 5) O 15 s( 2.16%)p27.62( 59.77%)d17.59( 38.07%) -0.0000 0.0087 -0.0782 0.1241 0.0074 0.0259 -0.2073 -0.2209 0.0170 -0.0411 -0.7009 -0.0369 -0.1030 0.0000 0.0000 0.0000 0.0000 0.0145 -0.0604 0.0000 0.0000 0.0000 0.0000 0.5656 -0.0868 0.2188 -0.0385 265. (0.00012) RY*( 6) O 15 s( 33.74%)p 0.73( 24.58%)d 1.24( 41.68%) -0.0000 -0.0121 0.5645 -0.1362 0.0042 0.0168 0.1784 0.3047 -0.1054 -0.0387 -0.1270 0.2456 -0.1781 0.0000 0.0000 0.0000 0.0000 -0.5448 0.1266 0.0000 0.0000 0.0000 0.0000 0.2376 0.0711 -0.2050 0.0233 266. (0.00006) RY*( 7) O 15 s( 6.09%)p10.95( 66.72%)d 4.46( 27.19%) 267. (0.00004) RY*( 8) O 15 s( 38.75%)p 0.62( 24.08%)d 0.96( 37.17%) 268. (0.00002) RY*( 9) O 15 s( 0.00%)p 1.00( 90.58%)d 0.10( 9.42%) 269. (0.00002) RY*(10) O 15 s( 0.27%)p71.06( 19.40%)d99.99( 80.33%) 270. (0.00000) RY*(11) O 15 s( 0.25%)p99.99( 89.52%)d40.82( 10.23%) 271. (0.00000) RY*(12) O 15 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 272. (0.00001) RY*(13) O 15 s( 88.13%)p 0.03( 2.62%)d 0.10( 9.25%) 273. (0.00000) RY*(14) O 15 s( 0.90%)p12.66( 11.41%)d97.26( 87.69%) 274. (0.00001) RY*(15) O 15 s( 8.49%)p10.45( 88.71%)d 0.33( 2.80%) 275. (0.00000) RY*(16) O 15 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 276. (0.00000) RY*(17) O 15 s( 0.00%)p 1.00( 8.36%)d10.96( 91.64%) 277. (0.00000) RY*(18) O 15 s( 0.00%)p 1.00( 4.59%)d20.80( 95.41%) 278. (0.00000) RY*(19) O 15 s( 0.41%)p99.99( 85.84%)d33.39( 13.75%) 279. (0.00000) RY*(20) O 15 s( 0.16%)p 8.73( 1.41%)d99.99( 98.43%) 280. (0.00000) RY*(21) O 15 s( 99.82%)p 0.00( 0.08%)d 0.00( 0.10%) 281. (0.00000) RY*(22) O 15 s( 0.13%)p 0.69( 0.09%)d99.99( 99.77%) 282. (0.00154) RY*( 1) H 16 s( 90.96%)p 0.10( 9.04%) -0.0091 0.9536 0.0091 0.1059 -0.2814 0.0000 283. (0.00061) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 284. (0.00050) RY*( 3) H 16 s( 74.61%)p 0.34( 25.39%) 0.0056 -0.0889 0.8591 -0.3160 -0.3925 0.0000 285. (0.00026) RY*( 4) H 16 s( 27.81%)p 2.60( 72.19%) -0.0037 0.2065 0.4852 0.2537 0.8109 0.0000 286. (0.00002) RY*( 5) H 16 s( 6.67%)p13.98( 93.33%) 287. (0.05441) BD*( 1) C 1 - C 2 ( 51.41%) 0.7170* C 1 s( 40.17%)p 1.49( 59.77%)d 0.00( 0.05%) 0.0002 0.6332 0.0285 0.0034 0.0017 0.6008 -0.0136 -0.0124 -0.0010 -0.4859 0.0165 0.0118 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0177 0.0075 0.0000 0.0000 0.0000 0.0000 0.0051 -0.0016 0.0003 0.0109 ( 48.59%) -0.6971* C 2 s( 30.10%)p 2.32( 69.82%)d 0.00( 0.07%) -0.0000 0.5487 0.0037 0.0023 -0.0004 -0.6505 -0.0082 0.0036 0.0023 0.5244 -0.0045 -0.0014 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0032 0.0038 -0.0154 -0.0031 288. (0.02086) BD*( 1) C 1 - O 14 ( 65.08%) 0.8067* C 1 s( 32.75%)p 2.05( 67.15%)d 0.00( 0.10%) 0.0000 0.5715 -0.0295 -0.0045 -0.0016 -0.7853 -0.0573 0.0076 -0.0043 -0.2268 0.0013 0.0039 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0137 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0213 -0.0079 -0.0152 0.0028 ( 34.92%) -0.5909* O 14 s( 39.65%)p 1.51( 59.88%)d 0.01( 0.48%) -0.0000 0.6295 -0.0151 -0.0045 -0.0002 0.7384 -0.0170 0.0036 -0.0020 0.2305 -0.0133 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0345 0.0026 0.0000 0.0000 0.0000 0.0000 0.0475 0.0040 -0.0360 -0.0021 289. (0.30584) BD*( 2) C 1 - O 14 ( 72.91%) 0.8539* C 1 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0269 0.0232 -0.0147 0.0000 0.0000 -0.0404 -0.0045 -0.0130 -0.0004 0.0000 0.0000 0.0000 0.0000 ( 27.09%) -0.5205* O 14 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0093 0.0068 -0.0024 0.0000 0.0000 0.0593 0.0003 0.0134 0.0005 0.0000 0.0000 0.0000 0.0000 290. (0.08422) BD*( 1) C 1 - O 15 ( 67.92%) 0.8241* C 1 s( 26.97%)p 2.70( 72.93%)d 0.00( 0.10%) -0.0000 0.5191 -0.0136 -0.0020 -0.0020 0.1348 -0.0005 -0.0031 0.0090 0.8425 0.0319 -0.0127 0.0068 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0232 0.0087 -0.0142 0.0035 ( 32.08%) -0.5664* O 15 s( 33.90%)p 1.94( 65.78%)d 0.01( 0.32%) 0.0000 0.5822 -0.0079 -0.0014 -0.0001 -0.1692 0.0051 0.0069 0.0012 -0.7931 0.0084 0.0045 0.0021 0.0000 0.0000 0.0000 0.0000 0.0328 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0328 -0.0022 -0.0317 -0.0008 291. (0.02100) BD*( 1) C 2 - C 3 ( 48.15%) 0.6939* C 2 s( 36.12%)p 1.77( 63.79%)d 0.00( 0.08%) 0.0002 -0.6010 0.0084 0.0023 0.0005 -0.7430 0.0006 0.0071 -0.0009 -0.2924 0.0177 0.0026 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0058 -0.0088 -0.0000 -0.0000 -0.0000 -0.0000 -0.0064 -0.0110 0.0239 0.0005 ( 51.85%) -0.7201* C 3 s( 34.41%)p 1.90( 65.48%)d 0.00( 0.11%) -0.0001 -0.5865 0.0109 0.0025 -0.0004 0.7653 -0.0189 -0.0141 0.0011 0.2610 0.0205 -0.0052 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0123 -0.0078 0.0000 -0.0000 0.0000 0.0000 -0.0071 -0.0102 0.0270 -0.0040 292. (0.03539) BD*( 1) C 2 - C 7 ( 48.90%) 0.6993* C 2 s( 33.63%)p 1.97( 66.27%)d 0.00( 0.10%) 0.0002 -0.5799 -0.0021 0.0002 -0.0012 0.1550 -0.0095 -0.0009 -0.0008 0.7991 -0.0033 -0.0082 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0030 -0.0056 -0.0000 -0.0000 -0.0000 -0.0000 0.0104 0.0141 0.0253 0.0010 ( 51.10%) -0.7148* C 7 s( 36.97%)p 1.70( 62.98%)d 0.00( 0.05%) -0.0001 -0.6079 -0.0096 0.0002 -0.0007 -0.0607 -0.0066 0.0024 -0.0009 -0.7911 -0.0106 0.0123 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0010 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 0.0159 -0.0095 0.0126 0.0025 293. (0.44167) BD*( 2) C 2 - C 7 ( 40.16%) 0.6337* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.9998 -0.0086 -0.0156 -0.0042 0.0000 0.0000 0.0087 -0.0028 0.0037 0.0065 0.0000 -0.0000 0.0000 -0.0000 ( 59.84%) -0.7735* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0069 -0.0215 -0.0065 -0.0000 0.0000 -0.0128 -0.0042 -0.0189 -0.0003 -0.0000 -0.0000 0.0000 0.0000 294. (0.01484) BD*( 1) C 3 - C 4 ( 49.61%) 0.7043* C 3 s( 36.86%)p 1.71( 63.04%)d 0.00( 0.10%) -0.0000 -0.6069 0.0178 -0.0015 0.0003 -0.6297 0.0368 0.0064 0.0004 0.4816 0.0212 -0.0103 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0162 0.0107 0.0000 -0.0000 0.0000 0.0000 0.0021 -0.0034 0.0244 -0.0031 ( 50.39%) -0.7099* C 4 s( 35.77%)p 1.79( 64.11%)d 0.00( 0.12%) -0.0001 -0.5980 0.0121 -0.0002 -0.0005 0.6053 0.0095 -0.0117 0.0023 -0.5220 0.0447 0.0033 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0164 0.0110 -0.0000 -0.0000 -0.0000 -0.0000 -0.0095 -0.0007 0.0269 -0.0045 295. (0.29075) BD*( 2) C 3 - C 4 ( 53.42%) 0.7309* C 3 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 0.9996 0.0136 0.0190 0.0024 -0.0000 0.0000 0.0045 0.0069 -0.0155 -0.0055 -0.0000 -0.0000 -0.0000 0.0000 ( 46.58%) -0.6825* 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 0.0206 0.0162 0.0021 -0.0000 -0.0000 -0.0153 -0.0056 0.0002 0.0028 0.0000 -0.0000 0.0000 -0.0000 296. (0.01299) BD*( 1) C 3 - H 13 ( 38.78%) 0.6227* C 3 s( 28.62%)p 2.49( 71.34%)d 0.00( 0.04%) 0.0003 -0.5345 -0.0232 -0.0008 0.0001 -0.1243 0.0037 -0.0037 -0.0017 -0.8353 -0.0117 -0.0015 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0039 -0.0023 0.0000 -0.0000 0.0000 0.0000 0.0130 0.0108 0.0117 0.0022 ( 61.22%) -0.7824* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0007 0.0022 0.0209 -0.0000 297. (0.01644) BD*( 1) C 4 - C 5 ( 50.10%) 0.7078* C 4 s( 35.11%)p 1.85( 64.78%)d 0.00( 0.12%) 0.0001 0.5924 -0.0132 -0.0011 -0.0004 -0.1025 -0.0367 0.0071 -0.0019 -0.7969 0.0270 0.0111 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0114 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0145 -0.0104 -0.0262 0.0045 ( 49.90%) -0.7064* C 5 s( 35.78%)p 1.79( 64.11%)d 0.00( 0.11%) 0.0000 0.5980 -0.0123 -0.0007 -0.0005 0.1571 -0.0420 0.0024 -0.0019 0.7838 -0.0107 -0.0125 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0052 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.0092 -0.0256 0.0039 298. (0.01392) BD*( 1) C 4 - H 12 ( 39.41%) 0.6278* C 4 s( 29.00%)p 2.45( 70.95%)d 0.00( 0.04%) 0.0004 -0.5382 -0.0209 -0.0007 0.0001 -0.7877 -0.0137 -0.0015 0.0023 -0.2980 -0.0057 -0.0001 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0102 -0.0070 -0.0000 -0.0000 -0.0000 -0.0000 -0.0117 -0.0076 0.0071 0.0041 ( 60.59%) -0.7784* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 0.0189 0.0076 -0.0000 299. (0.01347) BD*( 1) C 5 - C 6 ( 50.35%) 0.7096* C 5 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0001 0.5991 -0.0112 -0.0006 0.0005 -0.7360 0.0032 0.0136 -0.0018 -0.3095 0.0449 0.0006 0.0016 0.0000 0.0000 0.0000 0.0000 0.0077 0.0088 0.0000 0.0000 0.0000 0.0000 0.0156 0.0073 -0.0260 0.0036 ( 49.65%) -0.7046* C 6 s( 36.71%)p 1.72( 63.18%)d 0.00( 0.11%) -0.0001 0.6055 -0.0221 0.0010 -0.0007 0.7467 -0.0310 -0.0087 0.0000 0.2689 0.0278 -0.0086 0.0018 0.0000 0.0000 0.0000 0.0000 0.0180 0.0063 0.0000 0.0000 0.0000 0.0000 0.0068 0.0092 -0.0250 0.0019 300. (0.29628) BD*( 2) C 5 - C 6 ( 53.48%) 0.7313* C 5 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 0.9994 0.0202 0.0179 0.0033 0.0000 0.0000 -0.0189 -0.0060 0.0041 -0.0031 0.0000 0.0000 0.0000 0.0000 ( 46.52%) -0.6821* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0190 0.0163 0.0023 0.0000 0.0000 0.0051 0.0065 0.0204 0.0010 0.0000 0.0000 0.0000 0.0000 301. (0.01346) BD*( 1) C 5 - H 11 ( 39.55%) 0.6289* C 5 s( 28.18%)p 2.55( 71.77%)d 0.00( 0.05%) 0.0004 -0.5305 -0.0199 -0.0011 0.0000 -0.6562 -0.0124 -0.0028 0.0011 0.5355 0.0120 0.0015 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0159 0.0106 -0.0000 -0.0000 -0.0000 -0.0000 -0.0038 -0.0016 0.0073 0.0041 ( 60.45%) -0.7775* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0009 0.0157 -0.0133 -0.0000 302. (0.02404) BD*( 1) C 6 - C 7 ( 50.82%) 0.7129* C 6 s( 34.00%)p 1.94( 65.86%)d 0.00( 0.14%) 0.0001 0.5831 -0.0051 -0.0012 0.0014 -0.6479 0.0337 0.0068 -0.0003 0.4870 0.0167 -0.0109 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0219 -0.0105 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0036 -0.0282 0.0030 ( 49.18%) -0.7013* C 7 s( 37.13%)p 1.69( 62.82%)d 0.00( 0.05%) -0.0000 0.6093 0.0031 -0.0010 -0.0004 0.6013 0.0297 -0.0102 0.0005 -0.5150 0.0209 0.0019 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0101 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0038 -0.0115 -0.0011 303. (0.01277) BD*( 1) C 6 - H 10 ( 38.86%) 0.6234* C 6 s( 29.18%)p 2.43( 70.78%)d 0.00( 0.04%) -0.0003 0.5397 0.0222 0.0002 -0.0005 -0.1384 -0.0071 0.0025 0.0017 -0.8298 -0.0070 -0.0006 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0014 0.0060 -0.0000 -0.0000 -0.0000 -0.0000 -0.0104 -0.0114 -0.0121 -0.0020 ( 61.14%) -0.7819* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0010 0.0052 0.0203 -0.0000 304. (0.01976) BD*( 1) C 7 - O 8 ( 66.31%) 0.8143* C 7 s( 25.60%)p 2.90( 74.28%)d 0.00( 0.12%) -0.0001 0.5054 -0.0226 0.0016 -0.0008 -0.7954 0.0362 0.0123 0.0023 -0.3278 0.0340 0.0021 0.0041 0.0000 0.0000 0.0000 0.0000 0.0125 -0.0163 0.0000 0.0000 0.0000 0.0000 0.0160 -0.0085 -0.0219 -0.0013 ( 33.69%) -0.5805* O 8 s( 34.22%)p 1.91( 65.49%)d 0.01( 0.29%) 0.0000 0.5849 0.0096 -0.0050 0.0001 0.7460 -0.0147 -0.0023 0.0009 0.3132 -0.0001 -0.0020 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0417 0.0027 0.0000 0.0000 0.0000 0.0000 0.0177 0.0019 -0.0295 -0.0013 305. (0.04588) BD*( 1) O 8 - H 9 ( 22.80%) 0.4775* O 8 s( 23.99%)p 3.15( 75.63%)d 0.02( 0.39%) 0.0002 -0.4897 -0.0041 0.0016 0.0003 0.6321 -0.0273 -0.0004 -0.0005 -0.5965 -0.0023 0.0096 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0394 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 0.0362 -0.0015 0.0318 -0.0012 ( 77.20%) -0.8787* H 9 s( 99.92%)p 0.00( 0.08%) -0.9995 -0.0127 -0.0002 -0.0103 0.0254 -0.0000 306. (0.00976) BD*( 1) O 15 - H 16 ( 24.90%) 0.4990* O 15 s( 21.32%)p 3.67( 78.33%)d 0.02( 0.35%) -0.0002 0.4617 0.0064 -0.0040 -0.0001 -0.7340 0.0008 0.0015 0.0030 0.4938 -0.0256 0.0065 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0201 -0.0045 -0.0000 -0.0000 -0.0000 -0.0000 0.0458 0.0011 -0.0309 0.0002 ( 75.10%) -0.8666* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0062 0.0001 0.0207 -0.0036 -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 ======================================================================================== 2. BD ( 1) C 1 - O 14 90.0 197.6 90.0 194.8 2.7 90.0 16.6 1.0 3. BD ( 2) C 1 - O 14 90.0 197.6 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - O 15 90.0 77.0 90.0 80.8 3.8 90.0 258.7 1.6 6. BD ( 1) C 2 - C 7 90.0 260.9 90.0 259.7 1.3 90.0 85.2 4.3 7. BD ( 2) C 2 - C 7 90.0 260.9 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 321.1 90.0 319.9 1.3 -- -- -- 9. BD ( 2) C 3 - C 4 90.0 321.1 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 201.5 90.0 200.0 1.5 -- -- -- 14. BD ( 2) C 5 - C 6 90.0 201.5 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - O 8 90.0 203.7 90.0 201.1 2.6 -- -- -- 19. BD ( 1) O 8 - H 9 90.0 131.3 90.0 135.8 4.5 -- -- -- 20. BD ( 1) O 15 - H 16 90.0 150.5 90.0 146.9 3.6 -- -- -- 31. LP ( 1) O 8 -- -- 90.0 255.0 -- -- -- -- 32. LP ( 2) O 8 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 1) O 14 -- -- 90.0 183.3 -- -- -- -- 34. LP ( 2) O 14 -- -- 90.0 282.1 -- -- -- -- 35. LP ( 1) O 15 -- -- 90.0 28.2 -- -- -- -- 36. LP ( 2) O 15 -- -- 0.0 0.0 -- -- -- -- 289. BD*( 2) C 1 - O 14 90.0 197.6 0.0 0.0 90.0 0.0 0.0 90.0 293. BD*( 2) C 2 - C 7 90.0 260.9 0.0 0.0 90.0 0.0 0.0 90.0 295. BD*( 2) C 3 - C 4 90.0 321.1 0.0 0.0 90.0 0.0 0.0 90.0 300. BD*( 2) C 5 - C 6 90.0 201.5 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 / 81. RY*( 1) C 3 1.47 2.09 0.050 1. BD ( 1) C 1 - C 2 /169. RY*( 1) C 7 1.15 1.91 0.042 1. BD ( 1) C 1 - C 2 /238. RY*( 1) O 14 1.20 1.74 0.041 1. BD ( 1) C 1 - C 2 /288. BD*( 1) C 1 - O 14 1.64 1.26 0.041 1. BD ( 1) C 1 - C 2 /291. BD*( 1) C 2 - C 3 2.80 1.24 0.053 1. BD ( 1) C 1 - C 2 /292. BD*( 1) C 2 - C 7 1.43 1.23 0.037 1. BD ( 1) C 1 - C 2 /294. BD*( 1) C 3 - C 4 1.93 1.28 0.045 1. BD ( 1) C 1 - C 2 /302. BD*( 1) C 6 - C 7 2.34 1.24 0.048 1. BD ( 1) C 1 - C 2 /306. BD*( 1) O 15 - H 16 1.85 1.07 0.040 2. BD ( 1) C 1 - O 14 / 37. RY*( 1) C 1 1.34 2.29 0.050 2. BD ( 1) C 1 - O 14 / 60. RY*( 2) C 2 1.30 2.50 0.051 2. BD ( 1) C 1 - O 14 /287. BD*( 1) C 1 - C 2 1.99 1.52 0.050 2. BD ( 1) C 1 - O 14 /291. BD*( 1) C 2 - C 3 1.24 1.62 0.040 3. BD ( 2) C 1 - O 14 /261. RY*( 2) O 15 0.55 1.18 0.023 3. BD ( 2) C 1 - O 14 /289. BD*( 2) C 1 - O 14 1.01 0.38 0.019 3. BD ( 2) C 1 - O 14 /293. BD*( 2) C 2 - C 7 2.82 0.41 0.034 4. BD ( 1) C 1 - O 15 / 60. RY*( 2) C 2 0.84 2.38 0.040 4. BD ( 1) C 1 - O 15 /292. BD*( 1) C 2 - C 7 1.38 1.49 0.041 5. BD ( 1) C 2 - C 3 / 38. RY*( 2) C 1 0.55 2.23 0.031 5. BD ( 1) C 2 - C 3 / 44. RY*( 8) C 1 0.61 4.06 0.045 5. BD ( 1) C 2 - C 3 /103. RY*( 1) C 4 1.54 1.99 0.050 5. BD ( 1) C 2 - C 3 /104. RY*( 2) C 4 1.61 2.03 0.051 5. BD ( 1) C 2 - C 3 /170. RY*( 2) C 7 1.24 2.15 0.046 5. BD ( 1) C 2 - C 3 /287. BD*( 1) C 1 - C 2 1.96 1.14 0.042 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 1 - O 14 2.25 1.26 0.048 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 2 - C 7 3.97 1.23 0.063 5. BD ( 1) C 2 - C 3 /294. BD*( 1) C 3 - C 4 2.75 1.29 0.053 5. BD ( 1) C 2 - C 3 /296. BD*( 1) C 3 - H 13 0.86 1.14 0.028 5. BD ( 1) C 2 - C 3 /298. BD*( 1) C 4 - H 12 2.42 1.13 0.047 5. BD ( 1) C 2 - C 3 /304. BD*( 1) C 7 - O 8 3.78 1.08 0.057 6. BD ( 1) C 2 - C 7 / 37. RY*( 1) C 1 1.36 1.92 0.046 6. BD ( 1) C 2 - C 7 / 81. RY*( 1) C 3 1.00 2.10 0.041 6. BD ( 1) C 2 - C 7 / 82. RY*( 2) C 3 0.64 1.92 0.032 6. BD ( 1) C 2 - C 7 / 84. RY*( 4) C 3 0.54 2.79 0.035 6. BD ( 1) C 2 - C 7 /147. RY*( 1) C 6 1.90 2.04 0.056 6. BD ( 1) C 2 - C 7 /148. RY*( 2) C 6 0.67 1.81 0.031 6. BD ( 1) C 2 - C 7 /192. RY*( 2) O 8 0.63 1.70 0.029 6. BD ( 1) C 2 - C 7 /287. BD*( 1) C 1 - C 2 1.72 1.15 0.040 6. BD ( 1) C 2 - C 7 /290. BD*( 1) C 1 - O 15 2.18 1.04 0.043 6. BD ( 1) C 2 - C 7 /291. BD*( 1) C 2 - C 3 4.13 1.25 0.064 6. BD ( 1) C 2 - C 7 /296. BD*( 1) C 3 - H 13 2.05 1.14 0.043 6. BD ( 1) C 2 - C 7 /302. BD*( 1) C 6 - C 7 3.37 1.25 0.058 6. BD ( 1) C 2 - C 7 /303. BD*( 1) C 6 - H 10 1.88 1.14 0.041 7. BD ( 2) C 2 - C 7 / 41. RY*( 5) C 1 0.69 2.25 0.039 7. BD ( 2) C 2 - C 7 / 83. RY*( 3) C 3 1.31 0.75 0.031 7. BD ( 2) C 2 - C 7 /150. RY*( 4) C 6 0.62 0.77 0.022 7. BD ( 2) C 2 - C 7 /191. RY*( 1) O 8 0.96 0.87 0.029 7. BD ( 2) C 2 - C 7 /289. BD*( 2) C 1 - O 14 31.31 0.24 0.079 7. BD ( 2) C 2 - C 7 /293. BD*( 2) C 2 - C 7 2.53 0.27 0.024 7. BD ( 2) C 2 - C 7 /295. BD*( 2) C 3 - C 4 22.94 0.29 0.075 7. BD ( 2) C 2 - C 7 /300. BD*( 2) C 5 - C 6 13.27 0.29 0.057 8. BD ( 1) C 3 - C 4 / 59. RY*( 1) C 2 2.30 2.30 0.065 8. BD ( 1) C 3 - C 4 /125. RY*( 1) C 5 1.28 1.98 0.045 8. BD ( 1) C 3 - C 4 /126. RY*( 2) C 5 1.24 2.03 0.045 8. BD ( 1) C 3 - C 4 /287. BD*( 1) C 1 - C 2 3.00 1.15 0.053 8. BD ( 1) C 3 - C 4 /291. BD*( 1) C 2 - C 3 3.04 1.25 0.055 8. BD ( 1) C 3 - C 4 /296. BD*( 1) C 3 - H 13 1.20 1.15 0.033 8. BD ( 1) C 3 - C 4 /297. BD*( 1) C 4 - C 5 2.77 1.27 0.053 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 4 - H 12 1.13 1.14 0.032 8. BD ( 1) C 3 - C 4 /301. BD*( 1) C 5 - H 11 2.40 1.14 0.047 9. BD ( 2) C 3 - C 4 / 61. RY*( 3) C 2 1.28 1.01 0.035 9. BD ( 2) C 3 - C 4 /128. RY*( 4) C 5 1.13 1.72 0.043 9. BD ( 2) C 3 - C 4 /293. BD*( 2) C 2 - C 7 14.94 0.27 0.059 9. BD ( 2) C 3 - C 4 /300. BD*( 2) C 5 - C 6 22.73 0.29 0.072 10. BD ( 1) C 3 - H 13 / 59. RY*( 1) C 2 1.12 2.11 0.044 10. BD ( 1) C 3 - H 13 / 65. RY*( 7) C 2 0.55 2.94 0.036 10. BD ( 1) C 3 - H 13 /103. RY*( 1) C 4 1.41 1.81 0.045 10. BD ( 1) C 3 - H 13 /291. BD*( 1) C 2 - C 3 0.57 1.06 0.022 10. BD ( 1) C 3 - H 13 /292. BD*( 1) C 2 - C 7 4.29 1.05 0.060 10. BD ( 1) C 3 - H 13 /294. BD*( 1) C 3 - C 4 0.81 1.11 0.027 10. BD ( 1) C 3 - H 13 /297. BD*( 1) C 4 - C 5 3.85 1.08 0.058 10. BD ( 1) C 3 - H 13 /298. BD*( 1) C 4 - H 12 0.55 0.96 0.020 11. BD ( 1) C 4 - C 5 / 81. RY*( 1) C 3 0.89 2.09 0.039 11. BD ( 1) C 4 - C 5 / 82. RY*( 2) C 3 1.82 1.91 0.053 11. BD ( 1) C 4 - C 5 /147. RY*( 1) C 6 0.67 2.04 0.033 11. BD ( 1) C 4 - C 5 /148. RY*( 2) C 6 2.18 1.80 0.056 11. BD ( 1) C 4 - C 5 /294. BD*( 1) C 3 - C 4 2.82 1.29 0.054 11. BD ( 1) C 4 - C 5 /296. BD*( 1) C 3 - H 13 2.73 1.14 0.050 11. BD ( 1) C 4 - C 5 /298. BD*( 1) C 4 - H 12 0.98 1.13 0.030 11. BD ( 1) C 4 - C 5 /299. BD*( 1) C 5 - C 6 2.64 1.28 0.052 11. BD ( 1) C 4 - C 5 /301. BD*( 1) C 5 - H 11 0.87 1.13 0.028 11. BD ( 1) C 4 - C 5 /303. BD*( 1) C 6 - H 10 2.63 1.13 0.049 12. BD ( 1) C 4 - H 12 / 81. RY*( 1) C 3 1.53 1.91 0.048 12. BD ( 1) C 4 - H 12 / 85. RY*( 5) C 3 0.63 2.03 0.032 12. BD ( 1) C 4 - H 12 /125. RY*( 1) C 5 1.45 1.79 0.046 12. BD ( 1) C 4 - H 12 /291. BD*( 1) C 2 - C 3 4.04 1.06 0.058 12. BD ( 1) C 4 - H 12 /294. BD*( 1) C 3 - C 4 0.81 1.10 0.027 12. BD ( 1) C 4 - H 12 /297. BD*( 1) C 4 - C 5 0.59 1.07 0.023 12. BD ( 1) C 4 - H 12 /299. BD*( 1) C 5 - C 6 3.63 1.10 0.057 13. BD ( 1) C 5 - C 6 /103. RY*( 1) C 4 1.31 2.00 0.046 13. BD ( 1) C 5 - C 6 /104. RY*( 2) C 4 1.31 2.04 0.046 13. BD ( 1) C 5 - C 6 /169. RY*( 1) C 7 1.44 1.92 0.047 13. BD ( 1) C 5 - C 6 /170. RY*( 2) C 7 1.12 2.16 0.044 13. BD ( 1) C 5 - C 6 /297. BD*( 1) C 4 - C 5 2.62 1.27 0.052 13. BD ( 1) C 5 - C 6 /298. BD*( 1) C 4 - H 12 2.34 1.15 0.046 13. BD ( 1) C 5 - C 6 /301. BD*( 1) C 5 - H 11 0.88 1.14 0.028 13. BD ( 1) C 5 - C 6 /302. BD*( 1) C 6 - C 7 2.55 1.26 0.051 13. BD ( 1) C 5 - C 6 /303. BD*( 1) C 6 - H 10 1.38 1.14 0.036 13. BD ( 1) C 5 - C 6 /304. BD*( 1) C 7 - O 8 3.52 1.09 0.055 14. BD ( 2) C 5 - C 6 /105. RY*( 3) C 4 1.35 0.72 0.030 14. BD ( 2) C 5 - C 6 /293. BD*( 2) C 2 - C 7 24.61 0.27 0.075 14. BD ( 2) C 5 - C 6 /295. BD*( 2) C 3 - C 4 15.50 0.29 0.060 15. BD ( 1) C 5 - H 11 /103. RY*( 1) C 4 1.57 1.81 0.048 15. BD ( 1) C 5 - H 11 /147. RY*( 1) C 6 1.67 1.86 0.050 15. BD ( 1) C 5 - H 11 /294. BD*( 1) C 3 - C 4 3.63 1.11 0.057 15. BD ( 1) C 5 - H 11 /299. BD*( 1) C 5 - C 6 0.60 1.10 0.023 15. BD ( 1) C 5 - H 11 /302. BD*( 1) C 6 - C 7 3.81 1.07 0.057 15. BD ( 1) C 5 - H 11 /303. BD*( 1) C 6 - H 10 0.50 0.95 0.020 16. BD ( 1) C 6 - C 7 / 60. RY*( 2) C 2 1.40 2.13 0.049 16. BD ( 1) C 6 - C 7 /125. RY*( 1) C 5 1.29 1.97 0.045 16. BD ( 1) C 6 - C 7 /126. RY*( 2) C 5 1.35 2.02 0.047 16. BD ( 1) C 6 - C 7 /192. RY*( 2) O 8 0.57 1.70 0.028 16. BD ( 1) C 6 - C 7 /287. BD*( 1) C 1 - C 2 2.50 1.15 0.048 16. BD ( 1) C 6 - C 7 /292. BD*( 1) C 2 - C 7 3.67 1.24 0.060 16. BD ( 1) C 6 - C 7 /299. BD*( 1) C 5 - C 6 2.76 1.29 0.053 16. BD ( 1) C 6 - C 7 /301. BD*( 1) C 5 - H 11 2.28 1.14 0.046 16. BD ( 1) C 6 - C 7 /303. BD*( 1) C 6 - H 10 0.88 1.13 0.028 16. BD ( 1) C 6 - C 7 /304. BD*( 1) C 7 - O 8 0.58 1.08 0.022 16. BD ( 1) C 6 - C 7 /305. BD*( 1) O 8 - H 9 1.79 1.11 0.040 17. BD ( 1) C 6 - H 10 /125. RY*( 1) C 5 1.27 1.79 0.043 17. BD ( 1) C 6 - H 10 /169. RY*( 1) C 7 0.53 1.73 0.027 17. BD ( 1) C 6 - H 10 /177. RY*( 9) C 7 0.60 3.91 0.044 17. BD ( 1) C 6 - H 10 /292. BD*( 1) C 2 - C 7 4.15 1.05 0.059 17. BD ( 1) C 6 - H 10 /297. BD*( 1) C 4 - C 5 3.88 1.08 0.058 17. BD ( 1) C 6 - H 10 /299. BD*( 1) C 5 - C 6 0.94 1.10 0.029 17. BD ( 1) C 6 - H 10 /301. BD*( 1) C 5 - H 11 0.53 0.95 0.020 17. BD ( 1) C 6 - H 10 /302. BD*( 1) C 6 - C 7 0.57 1.06 0.022 17. BD ( 1) C 6 - H 10 /304. BD*( 1) C 7 - O 8 1.06 0.89 0.027 18. BD ( 1) C 7 - O 8 /147. RY*( 1) C 6 0.64 2.27 0.034 18. BD ( 1) C 7 - O 8 /169. RY*( 1) C 7 0.64 2.14 0.033 18. BD ( 1) C 7 - O 8 /291. BD*( 1) C 2 - C 3 1.36 1.47 0.040 18. BD ( 1) C 7 - O 8 /292. BD*( 1) C 2 - C 7 0.88 1.46 0.032 18. BD ( 1) C 7 - O 8 /299. BD*( 1) C 5 - C 6 1.29 1.51 0.040 18. BD ( 1) C 7 - O 8 /302. BD*( 1) C 6 - C 7 0.91 1.48 0.033 19. BD ( 1) O 8 - H 9 /169. RY*( 1) C 7 2.92 1.95 0.067 19. BD ( 1) O 8 - H 9 /170. RY*( 2) C 7 0.78 2.18 0.037 19. BD ( 1) O 8 - H 9 /302. BD*( 1) C 6 - C 7 5.05 1.28 0.072 20. BD ( 1) O 15 - H 16 / 37. RY*( 1) C 1 0.94 1.98 0.039 20. BD ( 1) O 15 - H 16 / 38. RY*( 2) C 1 0.59 2.29 0.033 20. BD ( 1) O 15 - H 16 /287. BD*( 1) C 1 - C 2 3.97 1.21 0.062 20. BD ( 1) O 15 - H 16 /288. BD*( 1) C 1 - O 14 1.24 1.32 0.036 21. CR ( 1) C 1 / 59. RY*( 1) C 2 1.00 11.80 0.097 21. CR ( 1) C 1 /287. BD*( 1) C 1 - C 2 0.59 10.64 0.071 21. CR ( 1) C 1 /290. BD*( 1) C 1 - O 15 0.52 10.53 0.067 21. CR ( 1) C 1 /291. BD*( 1) C 2 - C 3 0.69 10.75 0.077 22. CR ( 1) C 2 / 38. RY*( 2) C 1 0.91 11.58 0.092 22. CR ( 1) C 2 / 43. RY*( 7) C 1 0.82 11.54 0.087 22. CR ( 1) C 2 / 82. RY*( 2) C 3 1.45 11.26 0.114 22. CR ( 1) C 2 /169. RY*( 1) C 7 1.31 11.26 0.109 22. CR ( 1) C 2 /170. RY*( 2) C 7 0.65 11.50 0.077 22. CR ( 1) C 2 /288. BD*( 1) C 1 - O 14 0.64 10.61 0.074 22. CR ( 1) C 2 /294. BD*( 1) C 3 - C 4 0.66 10.64 0.075 22. CR ( 1) C 2 /302. BD*( 1) C 6 - C 7 0.65 10.60 0.075 22. CR ( 1) C 2 /304. BD*( 1) C 7 - O 8 0.72 10.43 0.078 23. CR ( 1) C 3 / 60. RY*( 2) C 2 1.62 11.46 0.122 23. CR ( 1) C 3 /104. RY*( 2) C 4 1.64 11.37 0.122 23. CR ( 1) C 3 /287. BD*( 1) C 1 - C 2 0.68 10.48 0.076 23. CR ( 1) C 3 /292. BD*( 1) C 2 - C 7 0.75 10.57 0.080 23. CR ( 1) C 3 /297. BD*( 1) C 4 - C 5 0.72 10.60 0.079 24. CR ( 1) C 4 / 82. RY*( 2) C 3 1.33 11.24 0.109 24. CR ( 1) C 4 /126. RY*( 2) C 5 1.35 11.35 0.110 24. CR ( 1) C 4 /291. BD*( 1) C 2 - C 3 0.78 10.57 0.082 24. CR ( 1) C 4 /299. BD*( 1) C 5 - C 6 0.69 10.61 0.077 25. CR ( 1) C 5 /104. RY*( 2) C 4 1.40 11.37 0.113 25. CR ( 1) C 5 /147. RY*( 1) C 6 0.57 11.38 0.072 25. CR ( 1) C 5 /148. RY*( 2) C 6 1.03 11.15 0.096 25. CR ( 1) C 5 /294. BD*( 1) C 3 - C 4 0.66 10.63 0.075 25. CR ( 1) C 5 /302. BD*( 1) C 6 - C 7 0.64 10.59 0.074 26. CR ( 1) C 6 /126. RY*( 2) C 5 1.64 11.35 0.122 26. CR ( 1) C 6 /170. RY*( 2) C 7 2.18 11.48 0.141 26. CR ( 1) C 6 /292. BD*( 1) C 2 - C 7 0.91 10.56 0.088 26. CR ( 1) C 6 /297. BD*( 1) C 4 - C 5 0.78 10.59 0.082 26. CR ( 1) C 6 /304. BD*( 1) C 7 - O 8 0.55 10.41 0.068 27. CR ( 1) C 7 / 59. RY*( 1) C 2 1.17 11.71 0.104 27. CR ( 1) C 7 / 60. RY*( 2) C 2 0.54 11.54 0.070 27. CR ( 1) C 7 /148. RY*( 2) C 6 1.57 11.22 0.118 27. CR ( 1) C 7 /287. BD*( 1) C 1 - C 2 0.57 10.56 0.070 27. CR ( 1) C 7 /291. BD*( 1) C 2 - C 3 0.69 10.66 0.077 27. CR ( 1) C 7 /292. BD*( 1) C 2 - C 7 0.65 10.65 0.075 27. CR ( 1) C 7 /299. BD*( 1) C 5 - C 6 0.65 10.70 0.074 27. CR ( 1) C 7 /302. BD*( 1) C 6 - C 7 0.86 10.66 0.086 27. CR ( 1) C 7 /304. BD*( 1) C 7 - O 8 0.89 10.49 0.087 28. CR ( 1) O 8 /169. RY*( 1) C 7 2.89 20.14 0.216 28. CR ( 1) O 8 /213. RY*( 1) H 9 1.09 20.75 0.134 29. CR ( 1) O 14 / 37. RY*( 1) C 1 5.73 20.09 0.304 29. CR ( 1) O 14 /287. BD*( 1) C 1 - C 2 0.77 19.31 0.110 30. CR ( 1) O 15 / 37. RY*( 1) C 1 1.07 20.18 0.132 30. CR ( 1) O 15 / 38. RY*( 2) C 1 1.69 20.50 0.166 30. CR ( 1) O 15 /282. RY*( 1) H 16 0.52 20.51 0.092 31. LP ( 1) O 8 /169. RY*( 1) C 7 3.86 1.80 0.075 31. LP ( 1) O 8 /171. RY*( 3) C 7 0.74 2.44 0.038 31. LP ( 1) O 8 /213. RY*( 1) H 9 1.33 2.42 0.051 31. LP ( 1) O 8 /292. BD*( 1) C 2 - C 7 7.12 1.12 0.080 31. LP ( 1) O 8 /302. BD*( 1) C 6 - C 7 0.60 1.13 0.023 32. LP ( 2) O 8 /172. RY*( 4) C 7 1.14 2.09 0.046 32. LP ( 2) O 8 /178. RY*( 10) C 7 1.18 1.88 0.044 32. LP ( 2) O 8 /214. RY*( 2) H 9 0.75 2.29 0.039 32. LP ( 2) O 8 /293. BD*( 2) C 2 - C 7 37.78 0.33 0.106 33. LP ( 1) O 14 / 37. RY*( 1) C 1 13.51 1.93 0.145 33. LP ( 1) O 14 / 38. RY*( 2) C 1 1.36 2.24 0.049 33. LP ( 1) O 14 / 54. RY*( 18) C 1 0.85 8.86 0.078 33. LP ( 1) O 14 /287. BD*( 1) C 1 - C 2 3.52 1.16 0.057 33. LP ( 1) O 14 /305. BD*( 1) O 8 - H 9 3.20 1.12 0.054 34. LP ( 2) O 14 / 37. RY*( 1) C 1 0.62 1.52 0.028 34. LP ( 2) O 14 / 38. RY*( 2) C 1 0.86 1.83 0.037 34. LP ( 2) O 14 / 39. RY*( 3) C 1 1.27 2.48 0.052 34. LP ( 2) O 14 /244. RY*( 7) O 14 0.59 1.96 0.031 34. LP ( 2) O 14 /264. RY*( 5) O 15 0.52 1.37 0.025 34. LP ( 2) O 14 /287. BD*( 1) C 1 - C 2 12.78 0.75 0.089 34. LP ( 2) O 14 /290. BD*( 1) C 1 - O 15 32.29 0.63 0.130 34. LP ( 2) O 14 /305. BD*( 1) O 8 - H 9 14.97 0.71 0.094 35. LP ( 1) O 15 / 37. RY*( 1) C 1 2.76 1.85 0.064 35. LP ( 1) O 15 / 38. RY*( 2) C 1 1.04 2.17 0.042 35. LP ( 1) O 15 / 39. RY*( 3) C 1 1.01 2.82 0.048 35. LP ( 1) O 15 /284. RY*( 3) H 16 0.72 2.15 0.035 35. LP ( 1) O 15 /288. BD*( 1) C 1 - O 14 6.93 1.20 0.081 36. LP ( 2) O 15 / 40. RY*( 4) C 1 0.83 2.94 0.046 36. LP ( 2) O 15 / 41. RY*( 5) C 1 0.52 2.34 0.033 36. LP ( 2) O 15 /283. RY*( 2) H 16 0.91 2.23 0.042 36. LP ( 2) O 15 /289. BD*( 2) C 1 - O 14 47.16 0.33 0.115 289. BD*( 2) C 1 - O 14 / 40. RY*( 4) C 1 1.30 2.61 0.132 289. BD*( 2) C 1 - O 14 / 48. RY*( 12) C 1 0.59 0.87 0.052 289. BD*( 2) C 1 - O 14 /239. RY*( 2) O 14 1.15 0.55 0.057 289. BD*( 2) C 1 - O 14 /252. RY*( 15) O 14 0.56 1.53 0.067 289. BD*( 2) C 1 - O 14 /293. BD*( 2) C 2 - C 7 80.94 0.03 0.075 293. BD*( 2) C 2 - C 7 / 61. RY*( 3) C 2 0.52 0.74 0.037 293. BD*( 2) C 2 - C 7 /172. RY*( 4) C 7 0.57 1.76 0.060 293. BD*( 2) C 2 - C 7 /191. RY*( 1) O 8 1.09 0.60 0.048 293. BD*( 2) C 2 - C 7 /295. BD*( 2) C 3 - C 4 143.84 0.02 0.077 293. BD*( 2) C 2 - C 7 /300. BD*( 2) C 5 - C 6 186.22 0.02 0.083 295. BD*( 2) C 3 - C 4 / 83. RY*( 3) C 3 1.65 0.46 0.064 295. BD*( 2) C 3 - C 4 / 95. RY*( 15) C 3 0.57 0.42 0.036 295. BD*( 2) C 3 - C 4 /105. RY*( 3) C 4 1.95 0.43 0.068 300. BD*( 2) C 5 - C 6 /130. RY*( 6) C 5 0.79 1.61 0.082 300. BD*( 2) C 5 - C 6 /150. RY*( 4) C 6 2.53 0.48 0.081 300. BD*( 2) C 5 - C 6 /165. RY*( 19) C 6 0.51 0.51 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6O3) 1. BD ( 1) C 1 - C 2 1.97549 -0.70506 291(g),302(v),294(v),306(v) 288(g),81(v),292(g),238(v) 169(v) 2. BD ( 1) C 1 - O 14 1.99478 -1.08874 287(g),37(g),60(v),291(v) 3. BD ( 2) C 1 - O 14 1.98501 -0.40872 293(v),289(g),261(v) 4. BD ( 1) C 1 - O 15 1.99519 -0.96217 292(v),60(v) 5. BD ( 1) C 2 - C 3 1.97086 -0.70798 292(g),304(v),294(g),298(v) 288(v),287(g),104(v),103(v) 170(v),296(g),44(v),38(v) 6. BD ( 1) C 2 - C 7 1.97268 -0.71406 291(g),302(g),290(v),296(v) 147(v),303(v),287(g),37(v) 81(v),148(v),82(v),192(v) 84(v) 7. BD ( 2) C 2 - C 7 1.61083 -0.27095 289(v),295(v),300(v),293(g) 83(v),191(v),41(v),150(v) 8. BD ( 1) C 3 - C 4 1.97878 -0.71861 287(v),291(g),297(g),301(v) 59(v),125(v),126(v),296(g) 298(g) 9. BD ( 2) C 3 - C 4 1.69924 -0.26641 300(v),293(v),61(v),128(v) 10. BD ( 1) C 3 - H 13 1.97753 -0.52908 292(v),297(v),103(v),59(v) 294(g),291(g),65(v),298(v) 11. BD ( 1) C 4 - C 5 1.97875 -0.70551 294(g),296(v),299(g),303(v) 148(v),82(v),298(g),81(v) 301(g),147(v) 12. BD ( 1) C 4 - H 12 1.97906 -0.52506 291(v),299(v),81(v),125(v) 294(g),85(v),297(g) 13. BD ( 1) C 5 - C 6 1.97754 -0.71940 304(v),297(g),302(g),298(v) 169(v),303(g),103(v),104(v) 170(v),301(g) 14. BD ( 2) C 5 - C 6 1.69833 -0.26770 293(v),295(v),105(v) 15. BD ( 1) C 5 - H 11 1.97943 -0.52958 302(v),294(v),147(v),103(v) 299(g) 16. BD ( 1) C 6 - C 7 1.97619 -0.71340 292(g),299(g),287(v),301(v) 305(v),60(v),126(v),125(v) 303(g),304(g),192(v) 17. BD ( 1) C 6 - H 10 1.97684 -0.52547 292(v),297(v),125(v),304(v) 299(g),177(v),302(g),169(v) 301(v) 18. BD ( 1) C 7 - O 8 1.99380 -0.93951 291(v),299(v),302(g),292(g) 169(g),147(v) 19. BD ( 1) O 8 - H 9 1.98641 -0.74386 302(v),169(v),170(v) 20. BD ( 1) O 15 - H 16 1.98629 -0.77265 287(v),288(v),37(v),38(v) 21. CR ( 1) C 1 1.99926 -10.21059 59(v),291(v),287(g),290(g) 22. CR ( 1) C 2 1.99883 -10.05880 82(v),169(v),38(v),43(v) 304(v),294(v),302(v),170(v) 288(v) 23. CR ( 1) C 3 1.99911 -10.04750 104(v),60(v),292(v),297(v) 287(v) 24. CR ( 1) C 4 1.99915 -10.03684 126(v),82(v),291(v),299(v) 25. CR ( 1) C 5 1.99917 -10.04980 104(v),148(v),294(v),302(v) 147(v) 26. CR ( 1) C 6 1.99905 -10.03707 170(v),126(v),292(v),297(v) 304(v) 27. CR ( 1) C 7 1.99881 -10.12537 148(v),59(v),304(g),302(g) 291(v),292(g),299(v),287(v) 60(v) 28. CR ( 1) O 8 1.99974 -18.93131 169(v),213(v) 29. CR ( 1) O 14 1.99972 -18.88172 37(v),287(v) 30. CR ( 1) O 15 1.99974 -18.97751 38(v),37(v),282(v) 31. LP ( 1) O 8 1.97586 -0.59398 292(v),169(v),213(v),171(v) 302(v) 32. LP ( 2) O 8 1.82309 -0.32430 293(v),178(v),172(v),214(v) 33. LP ( 1) O 14 1.97296 -0.72620 37(v),287(v),305(r),38(v) 54(v) 34. LP ( 2) O 14 1.84776 -0.31278 290(v),305(r),287(v),39(v) 38(v),37(v),244(g),264(r) 35. LP ( 1) O 15 1.97784 -0.64974 288(v),37(v),38(v),39(v) 284(v) 36. LP ( 2) O 15 1.82717 -0.36050 289(v),283(v),40(v),41(v) 37. RY*( 1) C 1 0.01655 1.20394 38. RY*( 2) C 1 0.00589 1.51779 39. RY*( 3) C 1 0.00230 2.16830 40. RY*( 4) C 1 0.00231 2.58152 41. RY*( 5) C 1 0.00119 1.98315 42. RY*( 6) C 1 0.00080 2.73353 43. RY*( 7) C 1 0.00071 1.48278 44. RY*( 8) C 1 0.00024 3.35492 45. RY*( 9) C 1 0.00014 4.34037 46. RY*( 10) C 1 0.00011 0.79593 47. RY*( 11) C 1 0.00006 5.54628 48. RY*( 12) C 1 0.00003 0.83513 49. RY*( 13) C 1 0.00004 2.92574 50. RY*( 14) C 1 0.00002 2.29773 51. RY*( 15) C 1 0.00000 6.63862 52. RY*( 16) C 1 0.00000 2.69980 53. RY*( 17) C 1 0.00000 2.70409 54. RY*( 18) C 1 0.00001 8.13565 55. RY*( 19) C 1 0.00000 2.31323 56. RY*( 20) C 1 0.00000 3.47405 57. RY*( 21) C 1 0.00000 2.64439 58. RY*( 22) C 1 0.00000 3.19330 59. RY*( 1) C 2 0.00593 1.58543 60. RY*( 2) C 2 0.00550 1.41381 61. RY*( 3) C 2 0.00095 0.74177 62. RY*( 4) C 2 0.00081 2.32318 63. RY*( 5) C 2 0.00074 1.24999 64. RY*( 6) C 2 0.00058 1.32997 65. RY*( 7) C 2 0.00051 2.40948 66. RY*( 8) C 2 0.00040 1.28858 67. RY*( 9) C 2 0.00028 1.83605 68. RY*( 10) C 2 0.00016 2.43183 69. RY*( 11) C 2 0.00013 2.78337 70. RY*( 12) C 2 0.00012 3.33784 71. RY*( 13) C 2 0.00010 3.43423 72. RY*( 14) C 2 0.00011 3.15971 73. RY*( 15) C 2 0.00005 2.31722 74. RY*( 16) C 2 0.00004 2.19104 75. RY*( 17) C 2 0.00002 3.81606 76. RY*( 18) C 2 0.00001 18.90590 77. RY*( 19) C 2 0.00001 1.62687 78. RY*( 20) C 2 0.00000 2.83969 79. RY*( 21) C 2 0.00000 0.63062 80. RY*( 22) C 2 0.00000 3.36202 81. RY*( 1) C 3 0.00615 1.38286 82. RY*( 2) C 3 0.00251 1.20432 83. RY*( 3) C 3 0.00088 0.47707 84. RY*( 4) C 3 0.00084 2.07629 85. RY*( 5) C 3 0.00070 1.50350 86. RY*( 6) C 3 0.00050 2.74446 87. RY*( 7) C 3 0.00031 1.96905 88. RY*( 8) C 3 0.00018 1.05144 89. RY*( 9) C 3 0.00018 1.25769 90. RY*( 10) C 3 0.00015 1.84293 91. RY*( 11) C 3 0.00010 1.89316 92. RY*( 12) C 3 0.00005 3.51760 93. RY*( 13) C 3 0.00004 2.51152 94. RY*( 14) C 3 0.00002 3.59002 95. RY*( 15) C 3 0.00002 0.44640 96. RY*( 16) C 3 0.00001 3.10987 97. RY*( 17) C 3 0.00000 18.67442 98. RY*( 18) C 3 0.00000 3.17643 99. RY*( 19) C 3 0.00001 1.67052 100. RY*( 20) C 3 0.00000 3.04286 101. RY*( 21) C 3 0.00000 2.81280 102. RY*( 22) C 3 0.00000 2.87023 103. RY*( 1) C 4 0.00619 1.28536 104. RY*( 2) C 4 0.00218 1.32307 105. RY*( 3) C 4 0.00119 0.45641 106. RY*( 4) C 4 0.00070 1.54176 107. RY*( 5) C 4 0.00055 2.07603 108. RY*( 6) C 4 0.00029 3.12230 109. RY*( 7) C 4 0.00020 2.18658 110. RY*( 8) C 4 0.00012 1.48913 111. RY*( 9) C 4 0.00005 3.58334 112. RY*( 10) C 4 0.00004 2.89079 113. RY*( 11) C 4 0.00005 1.80217 114. RY*( 12) C 4 0.00004 1.05625 115. RY*( 13) C 4 0.00001 2.80890 116. RY*( 14) C 4 0.00001 2.61580 117. RY*( 15) C 4 0.00002 1.98243 118. RY*( 16) C 4 0.00000 3.10808 119. RY*( 17) C 4 0.00000 1.23784 120. RY*( 18) C 4 0.00000 0.53091 121. RY*( 19) C 4 0.00000 2.79123 122. RY*( 20) C 4 0.00000 17.83126 123. RY*( 21) C 4 0.00000 2.90783 124. RY*( 22) C 4 0.00000 3.33107 125. RY*( 1) C 5 0.00623 1.26063 126. RY*( 2) C 5 0.00228 1.31080 127. RY*( 3) C 5 0.00079 1.61897 128. RY*( 4) C 5 0.00065 1.45188 129. RY*( 5) C 5 0.00061 1.75357 130. RY*( 6) C 5 0.00041 1.62870 131. RY*( 7) C 5 0.00021 2.65637 132. RY*( 8) C 5 0.00013 1.92405 133. RY*( 9) C 5 0.00006 2.61452 134. RY*( 10) C 5 0.00005 1.44550 135. RY*( 11) C 5 0.00005 1.99051 136. RY*( 12) C 5 0.00004 2.07799 137. RY*( 13) C 5 0.00001 2.62432 138. RY*( 14) C 5 0.00000 19.49437 139. RY*( 15) C 5 0.00000 0.66945 140. RY*( 16) C 5 0.00001 2.62710 141. RY*( 17) C 5 0.00000 2.01102 142. RY*( 18) C 5 0.00000 2.31140 143. RY*( 19) C 5 0.00000 2.66363 144. RY*( 20) C 5 0.00000 2.76646 145. RY*( 21) C 5 0.00000 1.93982 146. RY*( 22) C 5 0.00000 3.22502 147. RY*( 1) C 6 0.00622 1.32953 148. RY*( 2) C 6 0.00288 1.09774 149. RY*( 3) C 6 0.00093 1.88534 150. RY*( 4) C 6 0.00094 0.50396 151. RY*( 5) C 6 0.00046 1.24447 152. RY*( 6) C 6 0.00031 1.73506 153. RY*( 7) C 6 0.00024 1.80721 154. RY*( 8) C 6 0.00024 2.57007 155. RY*( 9) C 6 0.00009 1.62652 156. RY*( 10) C 6 0.00007 2.73142 157. RY*( 11) C 6 0.00005 1.51517 158. RY*( 12) C 6 0.00004 3.59408 159. RY*( 13) C 6 0.00002 2.06083 160. RY*( 14) C 6 0.00001 2.82356 161. RY*( 15) C 6 0.00000 19.54758 162. RY*( 16) C 6 0.00001 1.73217 163. RY*( 17) C 6 0.00000 2.72875 164. RY*( 18) C 6 0.00000 3.30103 165. RY*( 19) C 6 0.00000 0.53049 166. RY*( 20) C 6 0.00001 2.79732 167. RY*( 21) C 6 0.00001 1.95534 168. RY*( 22) C 6 0.00000 3.41364 169. RY*( 1) C 7 0.00791 1.20508 170. RY*( 2) C 7 0.00351 1.44089 171. RY*( 3) C 7 0.00225 1.84234 172. RY*( 4) C 7 0.00172 1.76678 173. RY*( 5) C 7 0.00081 2.96962 174. RY*( 6) C 7 0.00065 1.73950 175. RY*( 7) C 7 0.00057 2.50097 176. RY*( 8) C 7 0.00044 2.37868 177. RY*( 9) C 7 0.00026 3.38147 178. RY*( 10) C 7 0.00023 1.55894 179. RY*( 11) C 7 0.00012 2.75662 180. RY*( 12) C 7 0.00007 2.44351 181. RY*( 13) C 7 0.00006 1.77502 182. RY*( 14) C 7 0.00005 2.07986 183. RY*( 15) C 7 0.00002 3.01214 184. RY*( 16) C 7 0.00002 4.14279 185. RY*( 17) C 7 0.00001 15.69519 186. RY*( 18) C 7 0.00001 1.95279 187. RY*( 19) C 7 0.00001 2.02834 188. RY*( 20) C 7 0.00001 0.49034 189. RY*( 21) C 7 0.00000 2.68704 190. RY*( 22) C 7 0.00000 3.17142 191. RY*( 1) O 8 0.00215 0.59957 192. RY*( 2) O 8 0.00209 0.98948 193. RY*( 3) O 8 0.00053 1.20865 194. RY*( 4) O 8 0.00023 1.61461 195. RY*( 5) O 8 0.00018 1.84216 196. RY*( 6) O 8 0.00018 1.93741 197. RY*( 7) O 8 0.00011 1.64588 198. RY*( 8) O 8 0.00007 2.59762 199. RY*( 9) O 8 0.00004 1.11970 200. RY*( 10) O 8 0.00002 2.09976 201. RY*( 11) O 8 0.00003 2.92546 202. RY*( 12) O 8 0.00003 1.76888 203. RY*( 13) O 8 0.00000 5.01284 204. RY*( 14) O 8 0.00000 6.92751 205. RY*( 15) O 8 0.00000 1.80233 206. RY*( 16) O 8 0.00000 6.53930 207. RY*( 17) O 8 0.00000 49.57424 208. RY*( 18) O 8 0.00000 6.66366 209. RY*( 19) O 8 0.00000 2.05203 210. RY*( 20) O 8 0.00000 6.70042 211. RY*( 21) O 8 0.00000 4.90457 212. RY*( 22) O 8 0.00000 6.70577 213. RY*( 1) H 9 0.00244 1.82189 214. RY*( 2) H 9 0.00055 1.96401 215. RY*( 3) H 9 0.00037 2.16866 216. RY*( 4) H 9 0.00022 2.63673 217. RY*( 5) H 9 0.00005 2.00487 218. RY*( 1) H 10 0.00086 1.24519 219. RY*( 2) H 10 0.00022 1.94676 220. RY*( 3) H 10 0.00017 2.05266 221. RY*( 4) H 10 0.00004 2.60571 222. RY*( 5) H 10 0.00004 2.60048 223. RY*( 1) H 11 0.00048 1.15115 224. RY*( 2) H 11 0.00019 1.90288 225. RY*( 3) H 11 0.00016 2.15585 226. RY*( 4) H 11 0.00005 2.55655 227. RY*( 5) H 11 0.00004 2.61507 228. RY*( 1) H 12 0.00050 1.18380 229. RY*( 2) H 12 0.00022 1.91530 230. RY*( 3) H 12 0.00016 2.11494 231. RY*( 4) H 12 0.00005 2.55182 232. RY*( 5) H 12 0.00003 2.65682 233. RY*( 1) H 13 0.00066 1.29557 234. RY*( 2) H 13 0.00020 1.92418 235. RY*( 3) H 13 0.00018 1.99378 236. RY*( 4) H 13 0.00006 2.61502 237. RY*( 5) H 13 0.00004 2.63200 238. RY*( 1) O 14 0.00365 1.03610 239. RY*( 2) O 14 0.00178 0.51840 240. RY*( 3) O 14 0.00043 0.88483 241. RY*( 4) O 14 0.00028 1.55450 242. RY*( 5) O 14 0.00024 2.02492 243. RY*( 6) O 14 0.00021 1.82139 244. RY*( 7) O 14 0.00015 1.64479 245. RY*( 8) O 14 0.00012 1.78081 246. RY*( 9) O 14 0.00010 1.39350 247. RY*( 10) O 14 0.00003 2.36994 248. RY*( 11) O 14 0.00003 1.71683 249. RY*( 12) O 14 0.00001 1.43142 250. RY*( 13) O 14 0.00000 4.99822 251. RY*( 14) O 14 0.00000 6.62144 252. RY*( 15) O 14 0.00001 1.50291 253. RY*( 16) O 14 0.00000 6.16886 254. RY*( 17) O 14 0.00000 49.35478 255. RY*( 18) O 14 0.00000 6.49918 256. RY*( 19) O 14 0.00001 4.33326 257. RY*( 20) O 14 0.00000 6.66653 258. RY*( 21) O 14 0.00000 4.97145 259. RY*( 22) O 14 0.00000 6.60764 260. RY*( 1) O 15 0.00196 0.98317 261. RY*( 2) O 15 0.00087 0.77307 262. RY*( 3) O 15 0.00073 1.37422 263. RY*( 4) O 15 0.00026 1.50865 264. RY*( 5) O 15 0.00024 1.05347 265. RY*( 6) O 15 0.00012 1.74561 266. RY*( 7) O 15 0.00006 2.23183 267. RY*( 8) O 15 0.00004 2.59987 268. RY*( 9) O 15 0.00002 0.90809 269. RY*( 10) O 15 0.00002 2.14016 270. RY*( 11) O 15 0.00000 4.94522 271. RY*( 12) O 15 0.00000 4.88670 272. RY*( 13) O 15 0.00001 2.53840 273. RY*( 14) O 15 0.00000 5.43747 274. RY*( 15) O 15 0.00001 1.12598 275. RY*( 16) O 15 0.00000 6.49991 276. RY*( 17) O 15 0.00000 1.52194 277. RY*( 18) O 15 0.00000 6.46395 278. RY*( 19) O 15 0.00000 4.65379 279. RY*( 20) O 15 0.00000 6.71565 280. RY*( 21) O 15 0.00000 49.03999 281. RY*( 22) O 15 0.00000 6.78753 282. RY*( 1) H 16 0.00154 1.53063 283. RY*( 2) H 16 0.00061 1.86821 284. RY*( 3) H 16 0.00050 1.50059 285. RY*( 4) H 16 0.00026 2.13349 286. RY*( 5) H 16 0.00002 2.61694 287. BD*( 1) C 1 - C 2 0.05441 0.43239 288. BD*( 1) C 1 - O 14 0.02086 0.55148 289. BD*( 2) C 1 - O 14 0.30584 -0.03026 293(v),40(g),239(g),48(g) 252(g) 290. BD*( 1) C 1 - O 15 0.08422 0.32108 291. BD*( 1) C 2 - C 3 0.02100 0.53515 292. BD*( 1) C 2 - C 7 0.03539 0.52514 293. BD*( 2) C 2 - C 7 0.44167 0.00246 300(v),295(v),289(v),191(v) 172(g),61(g) 294. BD*( 1) C 3 - C 4 0.01484 0.57958 295. BD*( 2) C 3 - C 4 0.29075 0.02147 300(v),293(v),105(g),83(g) 95(g) 296. BD*( 1) C 3 - H 13 0.01299 0.42985 297. BD*( 1) C 4 - C 5 0.01644 0.54982 298. BD*( 1) C 4 - H 12 0.01392 0.42636 299. BD*( 1) C 5 - C 6 0.01347 0.57469 300. BD*( 2) C 5 - C 6 0.29628 0.01963 295(v),293(v),150(g),130(g) 165(g) 301. BD*( 1) C 5 - H 11 0.01346 0.42396 302. BD*( 1) C 6 - C 7 0.02404 0.53717 303. BD*( 1) C 6 - H 10 0.01277 0.42155 304. BD*( 1) C 7 - O 8 0.01976 0.36906 305. BD*( 1) O 8 - H 9 0.04588 0.39483 306. BD*( 1) O 15 - H 16 0.00976 0.36394 ------------------------------- Total Lewis 70.11029 ( 97.3754%) Valence non-Lewis 1.74777 ( 2.4275%) Rydberg non-Lewis 0.14194 ( 0.1971%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H6O3\BESSELMAN\02-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C7H6O3 salicylic acid\\0,1\C\C,1,1.461811128\C,2,1.404949938, 1,121.7951044\C,3,1.37990226,2,120.8752489,1,180.,0\C,4,1.39964291,3,1 19.2955066,2,0.,0\C,5,1.381871623,4,121.0399597,3,0.,0\C,2,1.414705444 ,3,119.3328318,4,0.,0\O,7,1.341646279,2,122.7777611,3,180.,0\H,8,0.984 046436,7,107.5935728,2,0.,0\H,6,1.082435621,7,118.2654982,2,180.,0\H,5 ,1.083862059,4,119.7235875,3,180.,0\H,4,1.08220786,5,120.3707093,6,180 .,0\H,3,1.081512324,4,120.4836983,5,180.,0\O,1,1.225702589,2,124.49043 99,3,180.,0\O,1,1.348497962,2,114.9629525,3,0.,0\H,15,0.969797386,1,10 6.5224456,2,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-496.218953 4\RMSD=4.633e-09\Dipole=0.8431856,0.,0.1909035\Quadrupole=-2.306288,-3 .2615661,5.5678541,0.,-2.6248295,0.\PG=CS [SG(C7H6O3)]\\@ The archive entry for this job was punched. WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 4 minutes 16.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 23.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 17:46:22 2025.