Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/302936/Gau-814368.inp" -scrdir="/scratch/webmo-1704971/302936/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 814369. 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 7-Nov-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88gb ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-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; ---------------------------------------------------- C8H4ON3F3 (trifluoromethyl)benzotriazole conformer 2 ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 N 9 B9 8 A8 7 D7 0 N 10 B10 9 A9 8 D8 0 H 8 B11 7 A10 6 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 5 A12 4 D11 0 H 5 B14 6 A13 7 D12 0 O 2 B15 3 A14 4 D13 0 F 1 B16 2 A15 3 D14 0 F 1 B17 2 A16 3 D15 0 F 1 B18 2 A17 3 D16 0 Variables: B1 1.55924 B2 1.3863 B3 1.38544 B4 1.39228 B5 1.38781 B6 1.40662 B7 1.38444 B8 1.39303 B9 1.39139 B10 1.26485 B11 1.08203 B12 1.08271 B13 1.08312 B14 1.07951 B15 1.20054 B16 1.3397 B17 1.33967 B18 1.33179 A1 116.2702 A2 128.1717 A3 134.27764 A4 115.99961 A5 122.24697 A6 121.26411 A7 116.91031 A8 129.81795 A9 109.9145 A10 122.23454 A11 119.0677 A12 118.83283 A13 122.21121 A14 122.6634 A15 111.311 A16 111.31034 A17 108.64213 D1 -179.92252 D2 -0.03936 D3 -179.98996 D4 0.00412 D5 0.00075 D6 -0.00161 D7 179.98868 D8 179.98754 D9 179.99657 D10 179.99788 D11 179.99954 D12 -179.99381 D13 0.07597 D14 -60.91302 D15 60.91323 D16 -179.99943 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 1.559238 3 7 0 1.243120 0.000000 2.172822 4 6 0 1.528840 -0.001473 3.528482 5 6 0 0.753901 -0.002654 4.685161 6 6 0 1.451567 -0.003772 5.884855 7 6 0 2.857272 -0.003635 5.935600 8 6 0 3.617999 -0.002350 4.778892 9 6 0 2.926581 -0.001241 3.569560 10 7 0 3.412125 0.000360 2.265636 11 7 0 2.448009 0.000689 1.446895 12 1 0 4.699832 -0.002171 4.799608 13 1 0 3.348816 -0.004508 6.900298 14 1 0 0.893921 -0.004708 6.813389 15 1 0 -0.324930 -0.002662 4.646891 16 8 0 -1.028346 -0.000027 2.178753 17 9 0 0.606746 1.090690 -0.486889 18 9 0 0.606731 -1.090673 -0.486864 19 9 0 -1.261918 0.000012 -0.425716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559238 0.000000 3 N 2.503298 1.386302 0.000000 4 C 3.845457 2.493046 1.385443 0.000000 5 C 4.745430 3.215551 2.559529 1.392278 0.000000 6 C 6.061236 4.562678 3.717883 2.357641 1.387806 7 C 6.587516 5.226525 4.094386 2.749355 2.446992 8 C 5.993975 4.843150 3.525856 2.434771 2.865632 9 C 4.615911 3.550531 2.187445 1.398344 2.442356 10 N 4.095815 3.484479 2.170990 2.267498 3.594477 11 N 2.843634 2.450585 1.406673 2.275496 3.654638 12 H 6.717489 5.708627 4.341528 3.416277 3.947590 13 H 7.669987 6.304087 5.175230 3.831640 3.411806 14 H 6.871781 5.329654 4.653689 3.345705 2.132829 15 H 4.658238 3.104704 2.929130 2.165018 1.079510 16 O 2.409245 1.200539 2.271473 2.891534 3.075466 17 F 1.339704 2.396744 2.944255 4.262192 5.288398 18 F 1.339674 2.396711 2.944229 4.261414 5.287276 19 F 1.331793 2.352122 3.609379 4.839836 5.494051 6 7 8 9 10 6 C 0.000000 7 C 1.406621 0.000000 8 C 2.432403 1.384443 0.000000 9 C 2.745226 2.367056 1.393035 0.000000 10 N 4.116133 3.711672 2.521675 1.391392 0.000000 11 N 4.548451 4.507326 3.531443 2.175946 1.264855 12 H 3.424761 2.164604 1.082031 2.158110 2.842395 13 H 2.151901 1.082709 2.138417 3.357396 4.635096 14 H 1.083118 2.150642 3.399969 3.828073 5.198406 15 H 2.165294 3.433247 3.945139 3.425342 4.431248 16 O 4.459279 5.404807 5.324401 4.192348 4.441320 17 F 6.520022 6.892806 6.163670 4.798825 4.078647 18 F 6.518735 6.891635 6.162821 4.798243 4.078829 19 F 6.869230 7.578528 7.134532 5.788415 5.393520 11 12 13 14 15 11 N 0.000000 12 H 4.038737 0.000000 13 H 5.527304 2.497629 0.000000 14 H 5.586992 4.305843 2.456433 0.000000 15 H 4.234286 5.027082 4.309786 2.485823 0.000000 16 O 3.552557 6.299278 6.438365 5.017467 2.566418 17 F 2.884072 6.774566 7.955434 7.387585 5.330959 18 F 2.884579 6.773854 7.954177 7.386168 5.329840 19 F 4.155747 7.927577 8.656175 7.553297 5.158419 16 17 18 19 16 O 0.000000 17 F 3.311923 0.000000 18 F 3.311872 2.181364 0.000000 19 F 2.614922 2.164539 2.164529 0.000000 Stoichiometry C8H4F3N3O Framework group C1[X(C8H4F3N3O)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.593151 -0.001952 0.000398 2 6 0 -1.208254 0.714485 -0.000680 3 7 0 -0.092088 -0.107711 -0.000798 4 6 0 1.243277 0.261414 -0.000192 5 6 0 1.914558 1.481176 -0.000001 6 6 0 3.300676 1.412752 0.000459 7 6 0 3.991639 0.187537 0.000633 8 6 0 3.313802 -1.019616 0.000335 9 6 0 1.921994 -0.961169 -0.000108 10 7 0 0.986961 -1.991550 -0.000688 11 7 0 -0.183227 -1.511428 -0.000688 12 1 0 3.829281 -1.970969 0.000408 13 1 0 5.074327 0.194212 0.000960 14 1 0 3.869162 2.334689 0.000616 15 1 0 1.384866 2.421797 -0.000233 16 8 0 -1.130511 1.912504 -0.001335 17 9 0 -2.747359 -0.765157 -1.089806 18 9 0 -2.746251 -0.763962 1.091557 19 9 0 -3.551092 0.923262 0.000369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5489196 0.3828006 0.3247745 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 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 10 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 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 **** 17 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 429 symmetry adapted basis functions of A symmetry. 429 basis functions, 662 primitive gaussians, 459 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1000.0622485043 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 429 RedAO= T EigKep= 1.08D-06 NBF= 429 NBsUse= 429 1.00D-06 EigRej= -1.00D+00 NBFU= 429 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+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. 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) = -846.488685624 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.73679 -24.73676 -24.73526 -19.17006 -14.44240 Alpha occ. eigenvalues -- -14.42347 -14.38629 -10.45849 -10.34930 -10.25691 Alpha occ. eigenvalues -- -10.23728 -10.21621 -10.21533 -10.21370 -10.20964 Alpha occ. eigenvalues -- -1.34629 -1.25717 -1.25649 -1.14590 -1.11083 Alpha occ. eigenvalues -- -0.96729 -0.90530 -0.81688 -0.80015 -0.76996 Alpha occ. eigenvalues -- -0.71747 -0.68703 -0.66596 -0.64605 -0.62598 Alpha occ. eigenvalues -- -0.62229 -0.59437 -0.56092 -0.52949 -0.51600 Alpha occ. eigenvalues -- -0.50348 -0.49738 -0.49579 -0.49062 -0.47889 Alpha occ. eigenvalues -- -0.46709 -0.46185 -0.44563 -0.44431 -0.43718 Alpha occ. eigenvalues -- -0.41351 -0.41017 -0.39565 -0.37966 -0.35902 Alpha occ. eigenvalues -- -0.33272 -0.30839 -0.29044 -0.28131 Alpha virt. eigenvalues -- -0.10497 -0.06724 -0.01837 -0.00780 -0.00564 Alpha virt. eigenvalues -- 0.00900 0.01434 0.03284 0.03464 0.03867 Alpha virt. eigenvalues -- 0.04396 0.05909 0.06277 0.06434 0.07314 Alpha virt. eigenvalues -- 0.07614 0.08760 0.09570 0.09873 0.10330 Alpha virt. eigenvalues -- 0.11206 0.11229 0.11905 0.12085 0.12735 Alpha virt. eigenvalues -- 0.13270 0.13274 0.14583 0.15034 0.15155 Alpha virt. eigenvalues -- 0.16112 0.16461 0.16959 0.17526 0.18223 Alpha virt. eigenvalues -- 0.18433 0.18526 0.18956 0.19465 0.19782 Alpha virt. eigenvalues -- 0.20156 0.20995 0.21344 0.21717 0.22530 Alpha virt. eigenvalues -- 0.22730 0.23312 0.23524 0.23701 0.25142 Alpha virt. eigenvalues -- 0.25292 0.25679 0.26277 0.26749 0.27171 Alpha virt. eigenvalues -- 0.27303 0.27837 0.28808 0.29500 0.30079 Alpha virt. eigenvalues -- 0.31454 0.31728 0.32067 0.33677 0.34673 Alpha virt. eigenvalues -- 0.34786 0.34961 0.35082 0.35835 0.37692 Alpha virt. eigenvalues -- 0.37728 0.37988 0.38747 0.40105 0.41442 Alpha virt. eigenvalues -- 0.41885 0.42450 0.43379 0.44613 0.46329 Alpha virt. eigenvalues -- 0.47112 0.47355 0.48183 0.49431 0.49933 Alpha virt. eigenvalues -- 0.50497 0.51631 0.51741 0.53176 0.54344 Alpha virt. eigenvalues -- 0.55065 0.56567 0.56812 0.57388 0.58109 Alpha virt. eigenvalues -- 0.59495 0.60727 0.61045 0.61783 0.62720 Alpha virt. eigenvalues -- 0.62987 0.65762 0.66341 0.67200 0.67480 Alpha virt. eigenvalues -- 0.68299 0.69751 0.71325 0.72744 0.74061 Alpha virt. eigenvalues -- 0.74420 0.74588 0.75367 0.76305 0.77722 Alpha virt. eigenvalues -- 0.78871 0.79437 0.79818 0.81726 0.81797 Alpha virt. eigenvalues -- 0.82532 0.83361 0.84432 0.84603 0.86178 Alpha virt. eigenvalues -- 0.87045 0.87335 0.89025 0.90067 0.91808 Alpha virt. eigenvalues -- 0.92655 0.92816 0.95273 0.98262 0.98779 Alpha virt. eigenvalues -- 1.01025 1.02632 1.06755 1.06808 1.09310 Alpha virt. eigenvalues -- 1.09560 1.10131 1.10649 1.13232 1.13906 Alpha virt. eigenvalues -- 1.16327 1.16892 1.16990 1.17122 1.19844 Alpha virt. eigenvalues -- 1.20557 1.22019 1.22064 1.26159 1.26543 Alpha virt. eigenvalues -- 1.27586 1.28805 1.29841 1.30415 1.31137 Alpha virt. eigenvalues -- 1.31353 1.34482 1.35960 1.36371 1.37631 Alpha virt. eigenvalues -- 1.39131 1.39563 1.41304 1.41377 1.42621 Alpha virt. eigenvalues -- 1.44676 1.45106 1.46084 1.46626 1.47244 Alpha virt. eigenvalues -- 1.48376 1.49653 1.52566 1.53368 1.53405 Alpha virt. eigenvalues -- 1.53761 1.57459 1.59114 1.60214 1.61622 Alpha virt. eigenvalues -- 1.63993 1.67149 1.68406 1.69961 1.74903 Alpha virt. eigenvalues -- 1.77458 1.77885 1.81725 1.83107 1.86324 Alpha virt. eigenvalues -- 1.88670 1.89131 1.89176 1.92142 1.93442 Alpha virt. eigenvalues -- 1.95295 1.95914 1.96002 1.97531 1.98923 Alpha virt. eigenvalues -- 2.00063 2.01300 2.05795 2.09081 2.11944 Alpha virt. eigenvalues -- 2.12626 2.15030 2.19039 2.19879 2.21274 Alpha virt. eigenvalues -- 2.24687 2.25811 2.27971 2.34470 2.35365 Alpha virt. eigenvalues -- 2.39393 2.42577 2.49458 2.55199 2.56782 Alpha virt. eigenvalues -- 2.58831 2.59793 2.60481 2.61672 2.63495 Alpha virt. eigenvalues -- 2.65464 2.66659 2.68874 2.73630 2.74424 Alpha virt. eigenvalues -- 2.76930 2.78845 2.80780 2.81791 2.83414 Alpha virt. eigenvalues -- 2.85955 2.86688 2.94377 3.01434 3.02118 Alpha virt. eigenvalues -- 3.07649 3.08787 3.11036 3.11243 3.11840 Alpha virt. eigenvalues -- 3.18231 3.20912 3.23504 3.24906 3.26171 Alpha virt. eigenvalues -- 3.26383 3.29028 3.29597 3.32264 3.32661 Alpha virt. eigenvalues -- 3.35086 3.36880 3.38026 3.40155 3.40170 Alpha virt. eigenvalues -- 3.43343 3.44046 3.45302 3.46254 3.48037 Alpha virt. eigenvalues -- 3.48155 3.52439 3.53508 3.54754 3.55784 Alpha virt. eigenvalues -- 3.56306 3.56977 3.58373 3.61384 3.63656 Alpha virt. eigenvalues -- 3.68090 3.68231 3.73258 3.73343 3.73503 Alpha virt. eigenvalues -- 3.73992 3.78579 3.81574 3.84828 3.87173 Alpha virt. eigenvalues -- 3.90922 3.91578 3.91706 3.94585 3.98136 Alpha virt. eigenvalues -- 3.99802 4.00090 4.10491 4.12820 4.18225 Alpha virt. eigenvalues -- 4.19959 4.23712 4.25198 4.29198 4.41481 Alpha virt. eigenvalues -- 4.56582 4.58740 4.72706 4.76086 4.77183 Alpha virt. eigenvalues -- 4.77727 4.84291 4.94277 4.98316 4.99480 Alpha virt. eigenvalues -- 5.03501 5.05405 5.11244 5.12571 5.14679 Alpha virt. eigenvalues -- 5.20515 5.21870 5.24275 5.29172 5.30517 Alpha virt. eigenvalues -- 5.37638 5.47426 5.71419 5.82184 5.99728 Alpha virt. eigenvalues -- 6.14219 6.31233 6.33750 6.34999 6.37617 Alpha virt. eigenvalues -- 6.38758 6.44622 6.49365 6.72084 6.77914 Alpha virt. eigenvalues -- 6.78625 6.86371 7.02773 7.21499 7.27774 Alpha virt. eigenvalues -- 8.98029 8.99810 9.02156 9.10756 9.11792 Alpha virt. eigenvalues -- 9.15071 9.15504 9.23046 9.28666 9.39986 Alpha virt. eigenvalues -- 9.58406 9.59142 9.66529 9.76584 9.81934 Alpha virt. eigenvalues -- 23.67636 23.88096 23.98293 24.00314 24.03890 Alpha virt. eigenvalues -- 24.09837 24.14871 24.20208 35.53440 35.56852 Alpha virt. eigenvalues -- 35.77660 50.01598 66.79375 66.82827 66.87689 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.73679 -24.73676 -24.73526 -19.17006 -14.44240 1 1 C 1S 0.00003 0.00003 0.00003 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7D-2 0.03990 244 10 N 1S 1.09500 245 2S 0.89567 246 2PX 0.23196 247 2PY 0.31708 248 2PZ 0.20751 249 3S 0.92427 250 3PX 0.52853 251 3PY 0.67270 252 3PZ 0.47550 253 4S 0.84552 254 4PX 0.19890 255 4PY 0.38922 256 4PZ 0.38026 257 5S -0.18705 258 5PX 0.01043 259 5PY 0.02690 260 5PZ -0.01756 261 6D 0 0.00143 262 6D+1 0.00148 263 6D-1 0.00091 264 6D+2 0.00221 265 6D-2 0.00464 266 7D 0 0.00489 267 7D+1 0.02057 268 7D-1 0.01325 269 7D+2 0.01653 270 7D-2 0.02524 271 11 N 1S 1.09523 272 2S 0.89555 273 2PX 0.30199 274 2PY 0.20668 275 2PZ 0.22141 276 3S 0.95442 277 3PX 0.63541 278 3PY 0.49109 279 3PZ 0.49702 280 4S 0.80207 281 4PX 0.28944 282 4PY 0.21974 283 4PZ 0.37603 284 5S 0.05716 285 5PX 0.14224 286 5PY 0.13166 287 5PZ 0.02212 288 6D 0 0.00164 289 6D+1 0.00169 290 6D-1 0.00099 291 6D+2 0.00528 292 6D-2 0.00227 293 7D 0 0.00645 294 7D+1 0.01928 295 7D-1 0.01841 296 7D+2 0.03758 297 7D-2 0.02121 298 12 H 1S 0.27772 299 2S 0.51750 300 3S 0.05939 301 4PX 0.00665 302 4PY 0.01528 303 4PZ 0.00595 304 13 H 1S 0.28020 305 2S 0.52124 306 3S 0.07304 307 4PX 0.01813 308 4PY 0.00335 309 4PZ 0.00628 310 14 H 1S 0.28016 311 2S 0.52024 312 3S 0.07197 313 4PX 0.00740 314 4PY 0.01411 315 4PZ 0.00606 316 15 H 1S 0.27737 317 2S 0.50524 318 3S 0.04720 319 4PX 0.00776 320 4PY 0.01482 321 4PZ 0.00608 322 16 O 1S 1.08395 323 2S 0.90890 324 2PX 0.38660 325 2PY 0.30937 326 2PZ 0.27339 327 3S 1.01715 328 3PX 0.77237 329 3PY 0.64762 330 3PZ 0.58035 331 4S 0.93007 332 4PX 0.59549 333 4PY 0.33533 334 4PZ 0.47256 335 5S 0.02065 336 5PX 0.01134 337 5PY -0.01312 338 5PZ 0.00763 339 6D 0 0.00053 340 6D+1 0.00001 341 6D-1 0.00082 342 6D+2 0.00165 343 6D-2 0.00066 344 7D 0 0.00195 345 7D+1 0.00005 346 7D-1 0.01393 347 7D+2 0.00627 348 7D-2 0.00835 349 17 F 1S 1.07732 350 2S 0.91707 351 2PX 0.42804 352 2PY 0.39432 353 2PZ 0.35887 354 3S 1.08493 355 3PX 0.83106 356 3PY 0.78224 357 3PZ 0.73108 358 4S 0.93444 359 4PX 0.61793 360 4PY 0.56348 361 4PZ 0.51445 362 5S 0.00188 363 5PX 0.00689 364 5PY 0.01447 365 5PZ 0.01981 366 6D 0 0.00022 367 6D+1 0.00010 368 6D-1 0.00036 369 6D+2 0.00007 370 6D-2 0.00006 371 7D 0 0.00396 372 7D+1 0.00235 373 7D-1 0.00583 374 7D+2 0.00143 375 7D-2 0.00138 376 18 F 1S 1.07732 377 2S 0.91707 378 2PX 0.42806 379 2PY 0.39442 380 2PZ 0.35875 381 3S 1.08493 382 3PX 0.83110 383 3PY 0.78240 384 3PZ 0.73089 385 4S 0.93443 386 4PX 0.61794 387 4PY 0.56363 388 4PZ 0.51426 389 5S 0.00195 390 5PX 0.00699 391 5PY 0.01450 392 5PZ 0.01978 393 6D 0 0.00022 394 6D+1 0.00010 395 6D-1 0.00036 396 6D+2 0.00007 397 6D-2 0.00006 398 7D 0 0.00397 399 7D+1 0.00235 400 7D-1 0.00583 401 7D+2 0.00143 402 7D-2 0.00137 403 19 F 1S 1.07732 404 2S 0.91708 405 2PX 0.37226 406 2PY 0.38153 407 2PZ 0.42786 408 3S 1.08513 409 3PX 0.75023 410 3PY 0.76519 411 3PZ 0.83372 412 4S 0.93578 413 4PX 0.52670 414 4PY 0.53899 415 4PZ 0.61089 416 5S 0.01688 417 5PX -0.00459 418 5PY 0.02310 419 5PZ 0.03128 420 6D 0 0.00014 421 6D+1 0.00007 422 6D-1 0.00008 423 6D+2 0.00015 424 6D-2 0.00041 425 7D 0 0.00228 426 7D+1 0.00166 427 7D-1 0.00124 428 7D+2 0.00346 429 7D-2 0.00658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.282941 -1.798294 -0.041322 0.124553 -0.017626 -0.152752 2 C -1.798294 7.407622 0.504259 -0.865995 0.234322 -0.270269 3 N -0.041322 0.504259 6.940342 -0.757184 -0.458671 0.020814 4 C 0.124553 -0.865995 -0.757184 15.705847 -0.805103 -0.136422 5 C -0.017626 0.234322 -0.458671 -0.805103 15.179286 -1.899516 6 C -0.152752 -0.270269 0.020814 -0.136422 -1.899516 7.936734 7 C 0.014425 0.032199 -0.041191 -0.915492 0.740515 0.180174 8 C -0.073898 0.107118 0.329742 -2.198252 -2.632018 0.784642 9 C -0.066626 0.282564 0.543815 -4.412446 -5.491114 -0.670665 10 N -0.108176 0.076925 -0.246477 0.331552 0.492636 0.014790 11 N 0.260766 -0.268426 -0.058915 0.135622 0.442057 -0.007624 12 H 0.000176 0.000288 -0.000059 -0.008012 -0.018415 0.029988 13 H -0.000030 0.000031 0.000853 -0.009238 0.017779 -0.062486 14 H 0.000039 0.001143 0.000231 0.029444 -0.070375 0.424149 15 H 0.006321 0.010004 -0.000672 -0.110265 0.518641 -0.104289 16 O -0.003050 0.295649 0.021881 -0.266080 0.335321 0.050183 17 F 0.153686 0.041013 -0.026659 0.004868 0.017190 0.002194 18 F 0.154361 0.040341 -0.026800 0.005021 0.017287 0.002153 19 F 0.228036 -0.034189 -0.000779 0.000496 0.001155 0.001405 7 8 9 10 11 12 1 C 0.014425 -0.073898 -0.066626 -0.108176 0.260766 0.000176 2 C 0.032199 0.107118 0.282564 0.076925 -0.268426 0.000288 3 N -0.041191 0.329742 0.543815 -0.246477 -0.058915 -0.000059 4 C -0.915492 -2.198252 -4.412446 0.331552 0.135622 -0.008012 5 C 0.740515 -2.632018 -5.491114 0.492636 0.442057 -0.018415 6 C 0.180174 0.784642 -0.670665 0.014790 -0.007624 0.029988 7 C 5.581575 0.055743 0.070156 -0.006633 0.001036 -0.065095 8 C 0.055743 9.646624 0.175532 -0.266865 -0.338852 0.536229 9 C 0.070156 0.175532 15.873454 -0.179146 -0.307161 -0.131379 10 N -0.006633 -0.266865 -0.179146 6.997762 -0.067647 0.003017 11 N 0.001036 -0.338852 -0.307161 -0.067647 7.619284 0.001354 12 H -0.065095 0.536229 -0.131379 0.003017 0.001354 0.540075 13 H 0.432944 -0.064233 0.026243 -0.000589 0.000151 -0.005413 14 H -0.065405 0.025798 -0.005519 0.000224 -0.000135 -0.000345 15 H 0.032564 -0.016342 0.014186 -0.002206 0.000795 0.000093 16 O 0.000459 -0.014777 -0.181531 0.012087 0.017362 -0.000004 17 F -0.000211 -0.001746 -0.030223 0.019771 0.012690 0.000000 18 F -0.000209 -0.001770 -0.030453 0.019620 0.012855 0.000000 19 F 0.000004 0.000248 0.006561 -0.004628 -0.001153 0.000000 13 14 15 16 17 18 1 C -0.000030 0.000039 0.006321 -0.003050 0.153686 0.154361 2 C 0.000031 0.001143 0.010004 0.295649 0.041013 0.040341 3 N 0.000853 0.000231 -0.000672 0.021881 -0.026659 -0.026800 4 C -0.009238 0.029444 -0.110265 -0.266080 0.004868 0.005021 5 C 0.017779 -0.070375 0.518641 0.335321 0.017190 0.017287 6 C -0.062486 0.424149 -0.104289 0.050183 0.002194 0.002153 7 C 0.432944 -0.065405 0.032564 0.000459 -0.000211 -0.000209 8 C -0.064233 0.025798 -0.016342 -0.014777 -0.001746 -0.001770 9 C 0.026243 -0.005519 0.014186 -0.181531 -0.030223 -0.030453 10 N -0.000589 0.000224 -0.002206 0.012087 0.019771 0.019620 11 N 0.000151 -0.000135 0.000795 0.017362 0.012690 0.012855 12 H -0.005413 -0.000345 0.000093 -0.000004 0.000000 0.000000 13 H 0.571993 -0.005427 -0.000333 0.000002 -0.000000 -0.000000 14 H -0.005427 0.571055 -0.004897 -0.000037 0.000000 0.000000 15 H -0.000333 -0.004897 0.514841 -0.000049 0.000019 0.000019 16 O 0.000002 -0.000037 -0.000049 8.098452 -0.003661 -0.003658 17 F -0.000000 0.000000 0.000019 -0.003661 9.094171 0.012231 18 F -0.000000 0.000000 0.000019 -0.003658 0.012231 9.094485 19 F -0.000000 0.000000 0.000033 0.015314 -0.001296 -0.001295 19 1 C 0.228036 2 C -0.034189 3 N -0.000779 4 C 0.000496 5 C 0.001155 6 C 0.001405 7 C 0.000004 8 C 0.000248 9 C 0.006561 10 N -0.004628 11 N -0.001153 12 H 0.000000 13 H -0.000000 14 H 0.000000 15 H 0.000033 16 O 0.015314 17 F -0.001296 18 F -0.001295 19 F 9.095529 Mulliken charges: 1 1 C 1.036469 2 C 0.203694 3 N 0.296792 4 C 0.147087 5 C -0.603352 6 C -0.143202 7 C -0.047558 8 C -0.052923 9 C 0.513752 10 N -0.086017 11 N -0.454059 12 H 0.117501 13 H 0.097754 14 H 0.100057 15 H 0.141534 16 O -0.373863 17 F -0.294037 18 F -0.294188 19 F -0.305441 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.036469 2 C 0.203694 3 N 0.296792 4 C 0.147087 5 C -0.461817 6 C -0.043145 7 C 0.050195 8 C 0.064579 9 C 0.513752 10 N -0.086017 11 N -0.454059 16 O -0.373863 17 F -0.294037 18 F -0.294188 19 F -0.305441 Electronic spatial extent (au): = 3118.2997 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1847 Y= 1.4226 Z= 0.0014 Tot= 4.4199 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.6168 YY= -88.8116 ZZ= -84.1544 XY= 2.8106 XZ= 0.0023 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5775 YY= -6.6173 ZZ= -1.9601 XY= 2.8106 XZ= 0.0023 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3487 YYY= 13.0213 ZZZ= -0.0000 XYY= -2.8753 XXY= -1.5618 XXZ= 0.0184 XZZ= -30.7812 YZZ= -0.2031 YYZ= 0.0183 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2689.3137 YYYY= -780.8026 ZZZZ= -151.3387 XXXY= 11.2223 XXXZ= 0.0416 YYYX= 36.5242 YYYZ= -0.0038 ZZZX= -0.0334 ZZZY= -0.0062 XXYY= -578.3751 XXZZ= -552.9415 YYZZ= -153.5846 XXYZ= -0.0006 YYXZ= -0.0116 ZZXY= -7.8097 N-N= 1.000062248504D+03 E-N=-3.988924354657D+03 KE= 8.436621811982D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.736788 37.179206 2 O -24.736764 37.179801 3 O -24.735262 37.179693 4 O -19.170063 29.125814 5 O -14.442397 22.047906 6 O -14.423470 22.054277 7 O -14.386294 22.051030 8 O -10.458486 15.971261 9 O -10.349295 15.955578 10 O -10.256906 15.950522 11 O -10.237277 15.950063 12 O -10.216215 15.950293 13 O -10.215328 15.951217 14 O -10.213704 15.953619 15 O -10.209640 15.953589 16 O -1.346291 3.293426 17 O -1.257167 3.870806 18 O -1.256493 3.870847 19 O -1.145901 2.093549 20 O -1.110828 2.561309 21 O -0.967291 2.286774 22 O -0.905301 1.606687 23 O -0.816878 1.794644 24 O -0.800150 1.805263 25 O -0.769957 2.322861 26 O -0.717472 2.350321 27 O -0.687033 1.821471 28 O -0.665956 1.802126 29 O -0.646054 2.072482 30 O -0.625976 2.834212 31 O -0.622289 2.761038 32 O -0.594369 1.562168 33 O -0.560921 1.763537 34 O -0.529488 1.465385 35 O -0.515996 2.332218 36 O -0.503484 1.887395 37 O -0.497381 2.341162 38 O -0.495787 3.080432 39 O -0.490623 2.209807 40 O -0.478892 1.376628 41 O -0.467085 2.733451 42 O -0.461846 3.199094 43 O -0.445635 2.960287 44 O -0.444311 2.332068 45 O -0.437178 3.579289 46 O -0.413507 1.583533 47 O -0.410168 1.542282 48 O -0.395653 1.155384 49 O -0.379663 1.840590 50 O -0.359022 1.743410 51 O -0.332717 2.570952 52 O -0.308389 2.272439 53 O -0.290445 1.320946 54 O -0.281307 1.376952 55 V -0.104966 1.982877 56 V -0.067236 1.646760 57 V -0.018372 1.617999 58 V -0.007797 0.322319 59 V -0.005644 1.849878 60 V 0.008997 0.353160 61 V 0.014336 0.291494 62 V 0.032842 0.440219 63 V 0.034644 0.441695 64 V 0.038672 0.267333 65 V 0.043959 0.392265 66 V 0.059086 0.345710 67 V 0.062772 0.535192 68 V 0.064336 0.334911 69 V 0.073137 0.355078 70 V 0.076136 0.391034 71 V 0.087599 0.350833 72 V 0.095696 1.177041 73 V 0.098735 0.991610 74 V 0.103302 1.084604 75 V 0.112064 1.550041 76 V 0.112292 0.828413 77 V 0.119051 0.396345 78 V 0.120850 0.688075 79 V 0.127352 0.899148 80 V 0.132699 0.857875 81 V 0.132737 0.626258 82 V 0.145828 0.689989 83 V 0.150342 0.571211 84 V 0.151554 0.959535 85 V 0.161123 1.270757 86 V 0.164607 1.281606 87 V 0.169586 0.928301 88 V 0.175256 1.409374 89 V 0.182229 1.413901 90 V 0.184331 1.204767 91 V 0.185263 1.034014 92 V 0.189561 0.921951 93 V 0.194650 1.106760 94 V 0.197825 1.495210 95 V 0.201562 1.162458 96 V 0.209952 0.881535 97 V 0.213438 1.533708 98 V 0.217167 1.342732 99 V 0.225304 1.058092 100 V 0.227305 0.708309 101 V 0.233116 0.762101 102 V 0.235236 0.782153 103 V 0.237014 1.038246 104 V 0.251418 0.578157 105 V 0.252924 0.613603 106 V 0.256786 0.580826 107 V 0.262773 0.978675 108 V 0.267488 0.640332 109 V 0.271707 0.999224 110 V 0.273032 1.342632 111 V 0.278375 0.977890 112 V 0.288083 0.751883 113 V 0.294997 1.048237 114 V 0.300789 1.121788 115 V 0.314545 1.044086 116 V 0.317279 0.963838 117 V 0.320672 1.477360 118 V 0.336770 1.212426 119 V 0.346731 1.357372 120 V 0.347856 0.881993 121 V 0.349614 1.181066 122 V 0.350819 0.840215 123 V 0.358351 1.155393 124 V 0.376925 1.318096 125 V 0.377283 0.730654 126 V 0.379878 1.204460 127 V 0.387472 1.727267 128 V 0.401052 1.241397 129 V 0.414423 1.201990 130 V 0.418854 1.026385 131 V 0.424499 1.664488 132 V 0.433787 1.085644 133 V 0.446133 1.232412 134 V 0.463288 1.917271 135 V 0.471117 1.056969 136 V 0.473545 1.539347 137 V 0.481829 1.972589 138 V 0.494309 1.653544 139 V 0.499333 1.381918 140 V 0.504969 1.342699 141 V 0.516313 1.355711 142 V 0.517413 1.955770 143 V 0.531757 1.126336 144 V 0.543438 1.490262 145 V 0.550650 1.098632 146 V 0.565671 1.394359 147 V 0.568116 2.109366 148 V 0.573883 1.667763 149 V 0.581087 1.519248 150 V 0.594946 1.660862 151 V 0.607270 1.422370 152 V 0.610448 1.748674 153 V 0.617826 1.463507 154 V 0.627199 1.628605 155 V 0.629873 1.830127 156 V 0.657622 1.461934 157 V 0.663410 1.816716 158 V 0.672004 1.837410 159 V 0.674801 1.468202 160 V 0.682987 2.048071 161 V 0.697514 1.955110 162 V 0.713250 2.014017 163 V 0.727437 1.642236 164 V 0.740609 1.493898 165 V 0.744196 1.656716 166 V 0.745879 2.155271 167 V 0.753666 1.872772 168 V 0.763052 1.995078 169 V 0.777224 1.811393 170 V 0.788706 2.044747 171 V 0.794375 1.726499 172 V 0.798178 1.684439 173 V 0.817257 1.946685 174 V 0.817970 1.855903 175 V 0.825318 1.936359 176 V 0.833614 1.849934 177 V 0.844321 1.779844 178 V 0.846029 1.823316 179 V 0.861776 1.982748 180 V 0.870449 1.691368 181 V 0.873346 1.911585 182 V 0.890248 2.007837 183 V 0.900668 1.824090 184 V 0.918082 1.987120 185 V 0.926551 1.799389 186 V 0.928158 1.729861 187 V 0.952728 1.913843 188 V 0.982625 2.018369 189 V 0.987791 1.829172 190 V 1.010246 2.094658 191 V 1.026324 1.883857 192 V 1.067554 1.999420 193 V 1.068079 1.980608 194 V 1.093105 1.865231 195 V 1.095600 2.159886 196 V 1.101305 2.292341 197 V 1.106492 2.338684 198 V 1.132320 2.260697 199 V 1.139062 1.901748 200 V 1.163273 2.319338 201 V 1.168916 2.258040 202 V 1.169898 2.059449 203 V 1.171216 2.309403 204 V 1.198436 1.951904 205 V 1.205574 2.370153 206 V 1.220194 2.219159 207 V 1.220639 2.457673 208 V 1.261586 2.494613 209 V 1.265432 2.511630 210 V 1.275864 2.235921 211 V 1.288046 2.445587 212 V 1.298406 2.465283 213 V 1.304150 2.512624 214 V 1.311370 2.492791 215 V 1.313532 2.535587 216 V 1.344822 2.814278 217 V 1.359599 2.615687 218 V 1.363711 2.417450 219 V 1.376305 3.266051 220 V 1.391308 2.922958 221 V 1.395633 2.717828 222 V 1.413043 2.907177 223 V 1.413766 3.301277 224 V 1.426211 3.001217 225 V 1.446762 2.533468 226 V 1.451059 3.148899 227 V 1.460843 2.950354 228 V 1.466263 3.022802 229 V 1.472440 2.561679 230 V 1.483762 3.318758 231 V 1.496533 2.624161 232 V 1.525658 2.859903 233 V 1.533681 2.851080 234 V 1.534048 3.107014 235 V 1.537611 2.887638 236 V 1.574589 2.860391 237 V 1.591141 3.019098 238 V 1.602141 3.224351 239 V 1.616216 3.203809 240 V 1.639930 2.482506 241 V 1.671488 3.121421 242 V 1.684057 2.587737 243 V 1.699612 2.563067 244 V 1.749025 3.449753 245 V 1.774575 2.554368 246 V 1.778849 3.160653 247 V 1.817253 2.844751 248 V 1.831071 3.196686 249 V 1.863238 3.542862 250 V 1.886703 3.396129 251 V 1.891314 3.626860 252 V 1.891759 3.592874 253 V 1.921422 3.498306 254 V 1.934420 3.448022 255 V 1.952955 3.250072 256 V 1.959139 3.644576 257 V 1.960023 3.032328 258 V 1.975308 3.451337 259 V 1.989232 4.031341 260 V 2.000633 3.605291 261 V 2.012999 3.888326 262 V 2.057947 3.698608 263 V 2.090813 3.822367 264 V 2.119445 3.271849 265 V 2.126255 3.473730 266 V 2.150300 3.940810 267 V 2.190392 3.988353 268 V 2.198795 3.231521 269 V 2.212741 3.989399 270 V 2.246873 4.145545 271 V 2.258108 4.183924 272 V 2.279705 4.318117 273 V 2.344701 4.071181 274 V 2.353651 3.968415 275 V 2.393926 4.083263 276 V 2.425772 4.065481 277 V 2.494579 4.015749 278 V 2.551993 4.433040 279 V 2.567822 5.434348 280 V 2.588306 4.302251 281 V 2.597933 4.354753 282 V 2.604814 6.243619 283 V 2.616718 3.945380 284 V 2.634950 4.620003 285 V 2.654639 4.462858 286 V 2.666585 4.338512 287 V 2.688740 4.331015 288 V 2.736303 4.094241 289 V 2.744237 4.242118 290 V 2.769296 5.417665 291 V 2.788450 4.445672 292 V 2.807796 6.250384 293 V 2.817907 6.264942 294 V 2.834142 6.007655 295 V 2.859555 5.551388 296 V 2.866883 6.252442 297 V 2.943770 5.281443 298 V 3.014336 5.022275 299 V 3.021176 5.550695 300 V 3.076492 6.344964 301 V 3.087871 5.329266 302 V 3.110364 5.231643 303 V 3.112425 4.956088 304 V 3.118400 5.147203 305 V 3.182312 5.796905 306 V 3.209117 5.571736 307 V 3.235040 5.440406 308 V 3.249064 4.917135 309 V 3.261705 4.965091 310 V 3.263828 5.743036 311 V 3.290278 5.389031 312 V 3.295972 5.265555 313 V 3.322642 5.148234 314 V 3.326615 5.940100 315 V 3.350858 6.304834 316 V 3.368796 5.258188 317 V 3.380260 6.170666 318 V 3.401554 5.862234 319 V 3.401698 5.342289 320 V 3.433433 6.321935 321 V 3.440462 5.745630 322 V 3.453021 6.374710 323 V 3.462537 5.548210 324 V 3.480370 5.753507 325 V 3.481550 5.537357 326 V 3.524390 6.194352 327 V 3.535075 6.386942 328 V 3.547543 5.323703 329 V 3.557843 5.342912 330 V 3.563059 5.553318 331 V 3.569768 5.379478 332 V 3.583726 6.399343 333 V 3.613840 6.816095 334 V 3.636558 5.646155 335 V 3.680903 6.329795 336 V 3.682312 6.864999 337 V 3.732576 6.222137 338 V 3.733431 8.399145 339 V 3.735028 5.604487 340 V 3.739919 6.438805 341 V 3.785792 6.175770 342 V 3.815741 6.561578 343 V 3.848275 6.158571 344 V 3.871734 6.297625 345 V 3.909215 6.605482 346 V 3.915781 8.746278 347 V 3.917061 6.320263 348 V 3.945853 6.367617 349 V 3.981356 6.009410 350 V 3.998018 8.945907 351 V 4.000902 6.602708 352 V 4.104909 6.631293 353 V 4.128195 8.123196 354 V 4.182250 6.926766 355 V 4.199592 7.566889 356 V 4.237117 7.078377 357 V 4.251982 7.601647 358 V 4.291983 7.158239 359 V 4.414810 7.416834 360 V 4.565820 7.181657 361 V 4.587402 7.710614 362 V 4.727058 7.963468 363 V 4.760863 7.714098 364 V 4.771825 8.754480 365 V 4.777273 7.239278 366 V 4.842910 7.485652 367 V 4.942770 7.474503 368 V 4.983165 7.511787 369 V 4.994803 9.525598 370 V 5.035010 8.523463 371 V 5.054053 9.322563 372 V 5.112437 9.269144 373 V 5.125711 7.954263 374 V 5.146789 7.870674 375 V 5.205155 8.340448 376 V 5.218704 8.029022 377 V 5.242749 8.809064 378 V 5.291716 8.837286 379 V 5.305171 8.675779 380 V 5.376376 9.743438 381 V 5.474257 9.014130 382 V 5.714187 8.780195 383 V 5.821843 9.192640 384 V 5.997278 10.530488 385 V 6.142189 11.687510 386 V 6.312333 15.109703 387 V 6.337499 15.104062 388 V 6.349990 15.139038 389 V 6.376166 15.134113 390 V 6.387581 15.144586 391 V 6.446222 15.232881 392 V 6.493645 15.139802 393 V 6.720836 14.866123 394 V 6.779142 10.380954 395 V 6.786245 14.307825 396 V 6.863711 11.172252 397 V 7.027727 10.711570 398 V 7.214991 10.719432 399 V 7.277742 10.844701 400 V 8.980288 13.719440 401 V 8.998100 13.729968 402 V 9.021558 13.749269 403 V 9.107564 13.847469 404 V 9.117917 13.865459 405 V 9.150711 13.878780 406 V 9.155041 13.871460 407 V 9.230457 13.969249 408 V 9.286660 14.017105 409 V 9.399859 14.111304 410 V 9.584057 14.449667 411 V 9.591423 14.281156 412 V 9.665292 14.349628 413 V 9.765837 14.460218 414 V 9.819341 14.499422 415 V 23.676363 60.298807 416 V 23.880965 60.352140 417 V 23.982934 60.357837 418 V 24.003142 60.410459 419 V 24.038903 60.398811 420 V 24.098369 60.456479 421 V 24.148710 60.502039 422 V 24.202081 60.480827 423 V 35.534397 88.987128 424 V 35.568516 89.044433 425 V 35.776600 89.037340 426 V 50.015976 123.671875 427 V 66.793751 163.870218 428 V 66.828269 163.852010 429 V 66.876890 163.821765 Total kinetic energy from orbitals= 8.436621811982D+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: C8H4ON3F3 (trifluoromethyl)benzotriazole conformer 2 Storage needed: 553959 in NPA, 737839 in NBO (********** available) GSVD: LWork= 76401 too small for GESVD, short by 136809 words or 136809 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99949 -10.37808 2 C 1 S Val( 2S) 0.80984 -0.30951 3 C 1 S Ryd( 4S) 0.00532 0.98946 4 C 1 S Ryd( 3S) 0.00032 0.80611 5 C 1 S Ryd( 5S) 0.00004 22.76910 6 C 1 px Val( 2p) 0.85512 -0.17903 7 C 1 px Ryd( 4p) 0.00802 1.42030 8 C 1 px Ryd( 3p) 0.00043 0.58383 9 C 1 px Ryd( 5p) 0.00026 1.68977 10 C 1 py Val( 2p) 0.65346 -0.15574 11 C 1 py Ryd( 4p) 0.01036 1.35792 12 C 1 py Ryd( 3p) 0.00045 0.56470 13 C 1 py Ryd( 5p) 0.00013 1.93085 14 C 1 pz Val( 2p) 0.60612 -0.15035 15 C 1 pz Ryd( 4p) 0.01059 1.24286 16 C 1 pz Ryd( 3p) 0.00074 0.45377 17 C 1 pz Ryd( 5p) 0.00006 2.03300 18 C 1 dxy Ryd( 3d) 0.00291 2.90892 19 C 1 dxy Ryd( 4d) 0.00022 2.94251 20 C 1 dxz Ryd( 3d) 0.00288 2.34060 21 C 1 dxz Ryd( 4d) 0.00014 2.96584 22 C 1 dyz Ryd( 3d) 0.00379 2.71226 23 C 1 dyz Ryd( 4d) 0.00039 2.71564 24 C 1 dx2y2 Ryd( 3d) 0.00251 2.75647 25 C 1 dx2y2 Ryd( 4d) 0.00010 3.16421 26 C 1 dz2 Ryd( 3d) 0.00384 2.70724 27 C 1 dz2 Ryd( 4d) 0.00025 3.02809 28 C 2 S Cor( 1S) 1.99930 -10.23280 29 C 2 S Val( 2S) 0.80513 -0.21971 30 C 2 S Ryd( 3S) 0.00567 0.97795 31 C 2 S Ryd( 4S) 0.00021 1.42043 32 C 2 S Ryd( 5S) 0.00005 20.96656 33 C 2 px Val( 2p) 0.92128 -0.11939 34 C 2 px Ryd( 4p) 0.00412 1.46093 35 C 2 px Ryd( 3p) 0.00024 0.65149 36 C 2 px Ryd( 5p) 0.00017 2.36086 37 C 2 py Val( 2p) 0.80441 -0.07613 38 C 2 py Ryd( 4p) 0.01631 1.27680 39 C 2 py Ryd( 3p) 0.00022 0.65798 40 C 2 py Ryd( 5p) 0.00018 2.64105 41 C 2 pz Val( 2p) 0.79440 -0.18853 42 C 2 pz Ryd( 4p) 0.00215 0.79926 43 C 2 pz Ryd( 3p) 0.00034 0.47146 44 C 2 pz Ryd( 5p) 0.00013 2.41870 45 C 2 dxy Ryd( 3d) 0.00309 2.21083 46 C 2 dxy Ryd( 4d) 0.00072 3.47545 47 C 2 dxz Ryd( 3d) 0.00093 1.61457 48 C 2 dxz Ryd( 4d) 0.00031 2.72631 49 C 2 dyz Ryd( 3d) 0.00202 1.69039 50 C 2 dyz Ryd( 4d) 0.00034 2.76675 51 C 2 dx2y2 Ryd( 3d) 0.00138 2.12129 52 C 2 dx2y2 Ryd( 4d) 0.00082 3.62218 53 C 2 dz2 Ryd( 3d) 0.00107 1.98264 54 C 2 dz2 Ryd( 4d) 0.00046 3.01975 55 N 3 S Cor( 1S) 1.99916 -14.27847 56 N 3 S Val( 2S) 1.21250 -0.57439 57 N 3 S Ryd( 4S) 0.00176 1.79298 58 N 3 S Ryd( 3S) 0.00017 1.02613 59 N 3 S Ryd( 5S) 0.00000 35.14245 60 N 3 px Val( 2p) 1.31574 -0.32389 61 N 3 px Ryd( 4p) 0.00387 1.40834 62 N 3 px Ryd( 3p) 0.00183 0.72939 63 N 3 px Ryd( 5p) 0.00011 4.29096 64 N 3 py Val( 2p) 1.18860 -0.30234 65 N 3 py Ryd( 4p) 0.00711 1.01002 66 N 3 py Ryd( 3p) 0.00178 0.71990 67 N 3 py Ryd( 5p) 0.00005 4.32515 68 N 3 pz Val( 2p) 1.55424 -0.32156 69 N 3 pz Ryd( 3p) 0.00119 0.47372 70 N 3 pz Ryd( 4p) 0.00113 0.53764 71 N 3 pz Ryd( 5p) 0.00001 3.80395 72 N 3 dxy Ryd( 3d) 0.00181 2.11614 73 N 3 dxy Ryd( 4d) 0.00023 5.27588 74 N 3 dxz Ryd( 3d) 0.00063 1.47307 75 N 3 dxz Ryd( 4d) 0.00009 4.82827 76 N 3 dyz Ryd( 3d) 0.00096 1.49428 77 N 3 dyz Ryd( 4d) 0.00002 4.81034 78 N 3 dx2y2 Ryd( 3d) 0.00152 1.96152 79 N 3 dx2y2 Ryd( 4d) 0.00046 5.20892 80 N 3 dz2 Ryd( 3d) 0.00165 1.78100 81 N 3 dz2 Ryd( 4d) 0.00006 4.95888 82 C 4 S Cor( 1S) 1.99889 -10.11059 83 C 4 S Val( 2S) 0.82653 -0.15762 84 C 4 S Ryd( 4S) 0.00101 1.41473 85 C 4 S Ryd( 3S) 0.00016 0.97111 86 C 4 S Ryd( 5S) 0.00001 20.35979 87 C 4 px Val( 2p) 0.87259 -0.07495 88 C 4 px Ryd( 4p) 0.00589 1.15679 89 C 4 px Ryd( 3p) 0.00010 0.86473 90 C 4 px Ryd( 5p) 0.00012 3.33523 91 C 4 py Val( 2p) 1.12534 -0.11126 92 C 4 py Ryd( 4p) 0.00467 1.63985 93 C 4 py Ryd( 3p) 0.00014 0.83504 94 C 4 py Ryd( 5p) 0.00022 3.04499 95 C 4 pz Val( 2p) 1.01646 -0.15937 96 C 4 pz Ryd( 4p) 0.00074 0.59357 97 C 4 pz Ryd( 3p) 0.00027 0.54780 98 C 4 pz Ryd( 5p) 0.00003 2.64110 99 C 4 dxy Ryd( 3d) 0.00060 2.60725 100 C 4 dxy Ryd( 4d) 0.00065 3.92284 101 C 4 dxz Ryd( 3d) 0.00061 1.51208 102 C 4 dxz Ryd( 4d) 0.00024 3.02906 103 C 4 dyz Ryd( 3d) 0.00056 1.47003 104 C 4 dyz Ryd( 4d) 0.00019 3.05128 105 C 4 dx2y2 Ryd( 3d) 0.00106 2.26667 106 C 4 dx2y2 Ryd( 4d) 0.00078 3.68430 107 C 4 dz2 Ryd( 3d) 0.00115 2.30723 108 C 4 dz2 Ryd( 4d) 0.00018 3.48774 109 C 5 S Cor( 1S) 1.99904 -10.06744 110 C 5 S Val( 2S) 0.94638 -0.19611 111 C 5 S Ryd( 4S) 0.00189 1.22176 112 C 5 S Ryd( 3S) 0.00010 0.83002 113 C 5 S Ryd( 5S) 0.00002 21.34414 114 C 5 px Val( 2p) 1.09822 -0.09161 115 C 5 px Ryd( 4p) 0.00452 1.12717 116 C 5 px Ryd( 3p) 0.00032 0.68537 117 C 5 px Ryd( 5p) 0.00014 3.27798 118 C 5 py Val( 2p) 1.14523 -0.08871 119 C 5 py Ryd( 4p) 0.00550 1.11855 120 C 5 py Ryd( 3p) 0.00030 0.52487 121 C 5 py Ryd( 5p) 0.00014 3.24554 122 C 5 pz Val( 2p) 1.00151 -0.14410 123 C 5 pz Ryd( 4p) 0.00097 0.51495 124 C 5 pz Ryd( 3p) 0.00043 0.34860 125 C 5 pz Ryd( 5p) 0.00002 2.75441 126 C 5 dxy Ryd( 3d) 0.00086 2.16645 127 C 5 dxy Ryd( 4d) 0.00073 3.61413 128 C 5 dxz Ryd( 3d) 0.00026 1.40654 129 C 5 dxz Ryd( 4d) 0.00010 2.97871 130 C 5 dyz Ryd( 3d) 0.00047 1.38932 131 C 5 dyz Ryd( 4d) 0.00003 2.96881 132 C 5 dx2y2 Ryd( 3d) 0.00078 2.19964 133 C 5 dx2y2 Ryd( 4d) 0.00037 3.56400 134 C 5 dz2 Ryd( 3d) 0.00146 1.90986 135 C 5 dz2 Ryd( 4d) 0.00006 3.28058 136 C 6 S Cor( 1S) 1.99918 -10.06896 137 C 6 S Val( 2S) 0.95498 -0.20495 138 C 6 S Ryd( 3S) 0.00106 1.30638 139 C 6 S Ryd( 4S) 0.00011 1.60780 140 C 6 S Ryd( 5S) 0.00001 20.72641 141 C 6 px Val( 2p) 1.08200 -0.07987 142 C 6 px Ryd( 4p) 0.00484 0.88723 143 C 6 px Ryd( 3p) 0.00042 0.46072 144 C 6 px Ryd( 5p) 0.00014 3.44198 145 C 6 py Val( 2p) 1.14178 -0.08620 146 C 6 py Ryd( 4p) 0.00605 0.97264 147 C 6 py Ryd( 3p) 0.00028 0.43280 148 C 6 py Ryd( 5p) 0.00008 3.46965 149 C 6 pz Val( 2p) 0.97276 -0.14203 150 C 6 pz Ryd( 4p) 0.00080 0.49109 151 C 6 pz Ryd( 3p) 0.00025 0.31308 152 C 6 pz Ryd( 5p) 0.00002 2.72022 153 C 6 dxy Ryd( 3d) 0.00079 2.15871 154 C 6 dxy Ryd( 4d) 0.00068 3.56217 155 C 6 dxz Ryd( 3d) 0.00031 1.39537 156 C 6 dxz Ryd( 4d) 0.00011 2.99228 157 C 6 dyz Ryd( 3d) 0.00032 1.34098 158 C 6 dyz Ryd( 4d) 0.00007 2.93164 159 C 6 dx2y2 Ryd( 3d) 0.00082 2.12385 160 C 6 dx2y2 Ryd( 4d) 0.00049 3.50751 161 C 6 dz2 Ryd( 3d) 0.00138 1.80202 162 C 6 dz2 Ryd( 4d) 0.00008 3.25191 163 C 7 S Cor( 1S) 1.99918 -10.06492 164 C 7 S Val( 2S) 0.95350 -0.20168 165 C 7 S Ryd( 3S) 0.00119 1.12620 166 C 7 S Ryd( 4S) 0.00009 1.99771 167 C 7 S Ryd( 5S) 0.00001 20.53948 168 C 7 px Val( 2p) 1.17414 -0.08745 169 C 7 px Ryd( 4p) 0.00669 1.09522 170 C 7 px Ryd( 3p) 0.00028 0.35887 171 C 7 px Ryd( 5p) 0.00006 3.45472 172 C 7 py Val( 2p) 1.05444 -0.08026 173 C 7 py Ryd( 4p) 0.00455 0.77572 174 C 7 py Ryd( 3p) 0.00044 0.54023 175 C 7 py Ryd( 5p) 0.00019 3.40443 176 C 7 pz Val( 2p) 1.00062 -0.14128 177 C 7 pz Ryd( 4p) 0.00104 0.48971 178 C 7 pz Ryd( 3p) 0.00030 0.29882 179 C 7 pz Ryd( 5p) 0.00003 2.72635 180 C 7 dxy Ryd( 3d) 0.00080 2.00542 181 C 7 dxy Ryd( 4d) 0.00041 3.50495 182 C 7 dxz Ryd( 3d) 0.00039 1.27850 183 C 7 dxz Ryd( 4d) 0.00003 2.93913 184 C 7 dyz Ryd( 3d) 0.00017 1.39819 185 C 7 dyz Ryd( 4d) 0.00014 3.05071 186 C 7 dx2y2 Ryd( 3d) 0.00074 2.20958 187 C 7 dx2y2 Ryd( 4d) 0.00081 3.59302 188 C 7 dz2 Ryd( 3d) 0.00139 1.77630 189 C 7 dz2 Ryd( 4d) 0.00007 3.27262 190 C 8 S Cor( 1S) 1.99904 -10.06560 191 C 8 S Val( 2S) 0.94664 -0.19486 192 C 8 S Ryd( 4S) 0.00135 1.37245 193 C 8 S Ryd( 3S) 0.00009 0.75696 194 C 8 S Ryd( 5S) 0.00002 21.34060 195 C 8 px Val( 2p) 1.07152 -0.08216 196 C 8 px Ryd( 4p) 0.00442 0.93348 197 C 8 px Ryd( 3p) 0.00043 0.50314 198 C 8 px Ryd( 5p) 0.00018 3.32875 199 C 8 py Val( 2p) 1.16773 -0.09292 200 C 8 py Ryd( 4p) 0.00600 1.20467 201 C 8 py Ryd( 3p) 0.00034 0.41178 202 C 8 py Ryd( 5p) 0.00011 3.39224 203 C 8 pz Val( 2p) 0.96918 -0.14158 204 C 8 pz Ryd( 4p) 0.00094 0.50693 205 C 8 pz Ryd( 3p) 0.00035 0.29770 206 C 8 pz Ryd( 5p) 0.00002 2.75974 207 C 8 dxy Ryd( 3d) 0.00057 2.16030 208 C 8 dxy Ryd( 4d) 0.00055 3.53525 209 C 8 dxz Ryd( 3d) 0.00035 1.47685 210 C 8 dxz Ryd( 4d) 0.00008 2.95414 211 C 8 dyz Ryd( 3d) 0.00042 1.40352 212 C 8 dyz Ryd( 4d) 0.00005 2.87786 213 C 8 dx2y2 Ryd( 3d) 0.00101 2.16958 214 C 8 dx2y2 Ryd( 4d) 0.00052 3.53720 215 C 8 dz2 Ryd( 3d) 0.00142 1.96679 216 C 8 dz2 Ryd( 4d) 0.00007 3.23798 217 C 9 S Cor( 1S) 1.99888 -10.09554 218 C 9 S Val( 2S) 0.84863 -0.15792 219 C 9 S Ryd( 3S) 0.00168 1.37109 220 C 9 S Ryd( 4S) 0.00015 1.95640 221 C 9 S Ryd( 5S) 0.00002 19.18822 222 C 9 px Val( 2p) 1.06463 -0.09857 223 C 9 px Ryd( 4p) 0.00613 1.52628 224 C 9 px Ryd( 3p) 0.00038 0.55128 225 C 9 px Ryd( 5p) 0.00016 3.14191 226 C 9 py Val( 2p) 0.94737 -0.08419 227 C 9 py Ryd( 4p) 0.00846 1.22616 228 C 9 py Ryd( 3p) 0.00067 0.49107 229 C 9 py Ryd( 5p) 0.00015 3.24402 230 C 9 pz Val( 2p) 1.04029 -0.15046 231 C 9 pz Ryd( 4p) 0.00055 0.59843 232 C 9 pz Ryd( 3p) 0.00044 0.34757 233 C 9 pz Ryd( 5p) 0.00008 2.72060 234 C 9 dxy Ryd( 3d) 0.00100 2.15089 235 C 9 dxy Ryd( 4d) 0.00094 3.78695 236 C 9 dxz Ryd( 3d) 0.00075 1.34925 237 C 9 dxz Ryd( 4d) 0.00017 3.25416 238 C 9 dyz Ryd( 3d) 0.00039 1.33346 239 C 9 dyz Ryd( 4d) 0.00011 3.19182 240 C 9 dx2y2 Ryd( 3d) 0.00080 2.39708 241 C 9 dx2y2 Ryd( 4d) 0.00058 3.83625 242 C 9 dz2 Ryd( 3d) 0.00137 2.16955 243 C 9 dz2 Ryd( 4d) 0.00010 3.57123 244 N 10 S Cor( 1S) 1.99945 -14.20696 245 N 10 S Val( 2S) 1.39933 -0.56493 246 N 10 S Ryd( 4S) 0.00235 1.84179 247 N 10 S Ryd( 3S) 0.00023 1.12142 248 N 10 S Ryd( 5S) 0.00000 35.26507 249 N 10 px Val( 2p) 1.05510 -0.17617 250 N 10 px Ryd( 3p) 0.00925 0.90381 251 N 10 px Ryd( 4p) 0.00028 1.05337 252 N 10 px Ryd( 5p) 0.00006 4.49448 253 N 10 py Val( 2p) 1.58799 -0.25127 254 N 10 py Ryd( 3p) 0.00739 0.66668 255 N 10 py Ryd( 4p) 0.00019 0.70520 256 N 10 py Ryd( 5p) 0.00005 4.22889 257 N 10 pz Val( 2p) 1.09899 -0.22514 258 N 10 pz Ryd( 3p) 0.00057 0.61576 259 N 10 pz Ryd( 4p) 0.00013 0.63674 260 N 10 pz Ryd( 5p) 0.00001 3.76519 261 N 10 dxy Ryd( 3d) 0.00480 1.92362 262 N 10 dxy Ryd( 4d) 0.00020 5.18966 263 N 10 dxz Ryd( 3d) 0.00114 1.41116 264 N 10 dxz Ryd( 4d) 0.00009 4.85262 265 N 10 dyz Ryd( 3d) 0.00451 1.32820 266 N 10 dyz Ryd( 4d) 0.00002 4.84165 267 N 10 dx2y2 Ryd( 3d) 0.00451 1.75880 268 N 10 dx2y2 Ryd( 4d) 0.00026 5.17441 269 N 10 dz2 Ryd( 3d) 0.00567 1.55311 270 N 10 dz2 Ryd( 4d) 0.00003 4.93120 271 N 11 S Cor( 1S) 1.99957 -14.25849 272 N 11 S Val( 2S) 1.45608 -0.59800 273 N 11 S Ryd( 4S) 0.00264 1.74485 274 N 11 S Ryd( 3S) 0.00032 1.09343 275 N 11 S Ryd( 5S) 0.00000 34.95824 276 N 11 px Val( 2p) 1.40403 -0.24012 277 N 11 px Ryd( 4p) 0.00664 0.85359 278 N 11 px Ryd( 3p) 0.00032 0.81470 279 N 11 px Ryd( 5p) 0.00004 4.39131 280 N 11 py Val( 2p) 0.97961 -0.17929 281 N 11 py Ryd( 4p) 0.00679 0.82582 282 N 11 py Ryd( 3p) 0.00038 0.66251 283 N 11 py Ryd( 5p) 0.00004 4.53526 284 N 11 pz Val( 2p) 1.13021 -0.24493 285 N 11 pz Ryd( 4p) 0.00140 0.67933 286 N 11 pz Ryd( 3p) 0.00028 0.52224 287 N 11 pz Ryd( 5p) 0.00002 3.77729 288 N 11 dxy Ryd( 3d) 0.00274 1.85940 289 N 11 dxy Ryd( 4d) 0.00022 5.10974 290 N 11 dxz Ryd( 3d) 0.00379 1.44002 291 N 11 dxz Ryd( 4d) 0.00001 4.72456 292 N 11 dyz Ryd( 3d) 0.00098 1.44632 293 N 11 dyz Ryd( 4d) 0.00009 4.74629 294 N 11 dx2y2 Ryd( 3d) 0.00435 1.96614 295 N 11 dx2y2 Ryd( 4d) 0.00020 5.23611 296 N 11 dz2 Ryd( 3d) 0.00507 1.55937 297 N 11 dz2 Ryd( 4d) 0.00007 4.89986 298 H 12 S Val( 1S) 0.77015 0.02355 299 H 12 S Ryd( 2S) 0.00087 1.27010 300 H 12 S Ryd( 3S) 0.00016 1.70042 301 H 12 px Ryd( 2p) 0.00011 2.64683 302 H 12 py Ryd( 2p) 0.00036 2.82452 303 H 12 pz Ryd( 2p) 0.00020 1.94187 304 H 13 S Val( 1S) 0.78413 0.02468 305 H 13 S Ryd( 2S) 0.00046 1.00084 306 H 13 S Ryd( 3S) 0.00016 2.00114 307 H 13 px Ryd( 2p) 0.00040 2.88113 308 H 13 py Ryd( 2p) 0.00005 2.54766 309 H 13 pz Ryd( 2p) 0.00021 1.89013 310 H 14 S Val( 1S) 0.78431 0.02388 311 H 14 S Ryd( 2S) 0.00040 1.01680 312 H 14 S Ryd( 3S) 0.00015 2.04052 313 H 14 px Ryd( 2p) 0.00014 2.65327 314 H 14 py Ryd( 2p) 0.00030 2.78293 315 H 14 pz Ryd( 2p) 0.00020 1.88455 316 H 15 S Val( 1S) 0.75569 0.03667 317 H 15 S Ryd( 2S) 0.00096 1.33693 318 H 15 S Ryd( 3S) 0.00018 1.64411 319 H 15 px Ryd( 2p) 0.00015 2.67554 320 H 15 py Ryd( 2p) 0.00030 2.83337 321 H 15 pz Ryd( 2p) 0.00021 1.95901 322 O 16 S Cor( 1S) 1.99974 -18.89898 323 O 16 S Val( 2S) 1.69887 -0.94488 324 O 16 S Ryd( 4S) 0.00207 1.76625 325 O 16 S Ryd( 3S) 0.00021 1.18799 326 O 16 S Ryd( 5S) 0.00000 49.46493 327 O 16 px Val( 2p) 1.84419 -0.31357 328 O 16 px Ryd( 3p) 0.00292 0.86239 329 O 16 px Ryd( 4p) 0.00036 1.29216 330 O 16 px Ryd( 5p) 0.00002 5.10505 331 O 16 py Val( 2p) 1.56459 -0.35448 332 O 16 py Ryd( 3p) 0.00040 0.70365 333 O 16 py Ryd( 4p) 0.00021 1.22598 334 O 16 py Ryd( 5p) 0.00007 5.46380 335 O 16 pz Val( 2p) 1.38524 -0.30062 336 O 16 pz Ryd( 3p) 0.00110 0.51644 337 O 16 pz Ryd( 4p) 0.00016 1.03156 338 O 16 pz Ryd( 5p) 0.00001 4.89832 339 O 16 dxy Ryd( 3d) 0.00621 1.88838 340 O 16 dxy Ryd( 4d) 0.00010 7.07321 341 O 16 dxz Ryd( 3d) 0.00009 1.53319 342 O 16 dxz Ryd( 4d) 0.00000 6.72561 343 O 16 dyz Ryd( 3d) 0.00523 1.73337 344 O 16 dyz Ryd( 4d) 0.00003 6.92986 345 O 16 dx2y2 Ryd( 3d) 0.00634 2.04182 346 O 16 dx2y2 Ryd( 4d) 0.00002 6.96377 347 O 16 dz2 Ryd( 3d) 0.00220 1.74391 348 O 16 dz2 Ryd( 4d) 0.00001 6.85499 349 F 17 S Cor( 1S) 1.99991 -24.47574 350 F 17 S Val( 2S) 1.84922 -1.32950 351 F 17 S Ryd( 3S) 0.00052 1.48374 352 F 17 S Ryd( 4S) 0.00007 2.45604 353 F 17 S Ryd( 5S) 0.00000 66.44781 354 F 17 px Val( 2p) 1.93792 -0.46393 355 F 17 px Ryd( 3p) 0.00111 0.57399 356 F 17 px Ryd( 4p) 0.00012 1.43143 357 F 17 px Ryd( 5p) 0.00001 6.20272 358 F 17 py Val( 2p) 1.82521 -0.46722 359 F 17 py Ryd( 3p) 0.00085 0.52525 360 F 17 py Ryd( 4p) 0.00017 1.50378 361 F 17 py Ryd( 5p) 0.00003 6.19496 362 F 17 pz Val( 2p) 1.71582 -0.47306 363 F 17 pz Ryd( 3p) 0.00062 0.47774 364 F 17 pz Ryd( 4p) 0.00017 1.49747 365 F 17 pz Ryd( 5p) 0.00005 6.16527 366 F 17 dxy Ryd( 3d) 0.00070 2.19413 367 F 17 dxy Ryd( 4d) 0.00001 9.11154 368 F 17 dxz Ryd( 3d) 0.00123 2.28690 369 F 17 dxz Ryd( 4d) 0.00001 9.15973 370 F 17 dyz Ryd( 3d) 0.00188 2.63665 371 F 17 dyz Ryd( 4d) 0.00003 9.32823 372 F 17 dx2y2 Ryd( 3d) 0.00072 2.20570 373 F 17 dx2y2 Ryd( 4d) 0.00001 9.10612 374 F 17 dz2 Ryd( 3d) 0.00182 2.53344 375 F 17 dz2 Ryd( 4d) 0.00002 9.28601 376 F 18 S Cor( 1S) 1.99991 -24.47576 377 F 18 S Val( 2S) 1.84920 -1.32953 378 F 18 S Ryd( 3S) 0.00052 1.48365 379 F 18 S Ryd( 4S) 0.00007 2.45603 380 F 18 S Ryd( 5S) 0.00000 66.44780 381 F 18 px Val( 2p) 1.93800 -0.46395 382 F 18 px Ryd( 3p) 0.00111 0.57406 383 F 18 px Ryd( 4p) 0.00012 1.43124 384 F 18 px Ryd( 5p) 0.00001 6.20264 385 F 18 py Val( 2p) 1.82554 -0.46723 386 F 18 py Ryd( 3p) 0.00085 0.52544 387 F 18 py Ryd( 4p) 0.00016 1.50348 388 F 18 py Ryd( 5p) 0.00003 6.19488 389 F 18 pz Val( 2p) 1.71542 -0.47310 390 F 18 pz Ryd( 3p) 0.00062 0.47770 391 F 18 pz Ryd( 4p) 0.00017 1.49750 392 F 18 pz Ryd( 5p) 0.00005 6.16544 393 F 18 dxy Ryd( 3d) 0.00070 2.19367 394 F 18 dxy Ryd( 4d) 0.00001 9.11125 395 F 18 dxz Ryd( 3d) 0.00123 2.28710 396 F 18 dxz Ryd( 4d) 0.00001 9.15988 397 F 18 dyz Ryd( 3d) 0.00188 2.63647 398 F 18 dyz Ryd( 4d) 0.00003 9.32819 399 F 18 dx2y2 Ryd( 3d) 0.00071 2.20515 400 F 18 dx2y2 Ryd( 4d) 0.00001 9.10580 401 F 18 dz2 Ryd( 3d) 0.00182 2.53433 402 F 18 dz2 Ryd( 4d) 0.00002 9.28640 403 F 19 S Cor( 1S) 1.99991 -24.47144 404 F 19 S Val( 2S) 1.84528 -1.32683 405 F 19 S Ryd( 3S) 0.00232 0.94811 406 F 19 S Ryd( 4S) 0.00023 2.48056 407 F 19 S Ryd( 5S) 0.00000 66.50617 408 F 19 px Val( 2p) 1.76100 -0.46986 409 F 19 px Ryd( 3p) 0.00087 0.68283 410 F 19 px Ryd( 4p) 0.00011 2.13591 411 F 19 px Ryd( 5p) 0.00002 5.55075 412 F 19 py Val( 2p) 1.78393 -0.46864 413 F 19 py Ryd( 3p) 0.00123 0.50347 414 F 19 py Ryd( 4p) 0.00021 2.10365 415 F 19 py Ryd( 5p) 0.00003 5.52876 416 F 19 pz Val( 2p) 1.93368 -0.46150 417 F 19 pz Ryd( 3p) 0.00075 0.46749 418 F 19 pz Ryd( 4p) 0.00004 2.03281 419 F 19 pz Ryd( 5p) 0.00001 5.53835 420 F 19 dxy Ryd( 3d) 0.00155 2.81592 421 F 19 dxy Ryd( 4d) 0.00003 9.39198 422 F 19 dxz Ryd( 3d) 0.00109 2.19488 423 F 19 dxz Ryd( 4d) 0.00001 9.10888 424 F 19 dyz Ryd( 3d) 0.00094 2.25394 425 F 19 dyz Ryd( 4d) 0.00001 9.14284 426 F 19 dx2y2 Ryd( 3d) 0.00183 2.42001 427 F 19 dx2y2 Ryd( 4d) 0.00002 9.24636 428 F 19 dz2 Ryd( 3d) 0.00062 2.31861 429 F 19 dz2 Ryd( 4d) 0.00001 9.15622 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom N 10 Population inversion found on atom N 11 Population inversion found on atom O 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.02221 1.99949 2.92455 0.05375 4.97779 C 2 0.63454 1.99930 3.32522 0.04094 5.36546 N 3 -0.29668 1.99916 5.27108 0.02643 7.29668 C 4 0.14083 1.99889 3.84093 0.01936 5.85917 C 5 -0.20983 1.99904 4.19134 0.01945 6.20983 C 6 -0.16981 1.99918 4.15152 0.01911 6.16981 C 7 -0.20168 1.99918 4.18270 0.01980 6.20168 C 8 -0.17340 1.99904 4.15507 0.01928 6.17340 C 9 0.07512 1.99888 3.90092 0.02508 5.92488 N 10 -0.18260 1.99945 5.14140 0.04175 7.18260 N 11 -0.00592 1.99957 4.96993 0.03641 7.00592 H 12 0.22814 0.00000 0.77015 0.00170 0.77186 H 13 0.21460 0.00000 0.78413 0.00127 0.78540 H 14 0.21450 0.00000 0.78431 0.00119 0.78550 H 15 0.24250 0.00000 0.75569 0.00180 0.75750 O 16 -0.52039 1.99974 6.49289 0.02776 8.52039 F 17 -0.33820 1.99991 7.32816 0.01013 9.33820 F 18 -0.33820 1.99991 7.32816 0.01013 9.33820 F 19 -0.33572 1.99991 7.32388 0.01192 9.33572 ======================================================================= * Total * -0.00000 29.99067 77.62205 0.38728 108.00000 Natural Population -------------------------------------------------------- Core 29.99067 ( 99.9689% of 30) Valence 77.62205 ( 99.5154% of 78) Natural Minimal Basis 107.61272 ( 99.6414% of 108) Natural Rydberg Basis 0.38728 ( 0.3586% of 108) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.81)2p( 2.11)4S( 0.01)3d( 0.02)4p( 0.03) C 2 [core]2S( 0.81)2p( 2.52)3S( 0.01)3d( 0.01)4p( 0.02) N 3 [core]2S( 1.21)2p( 4.06)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.83)2p( 3.01)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 9 [core]2S( 0.85)2p( 3.05)4p( 0.02) N 10 [core]2S( 1.40)2p( 3.74)3p( 0.02)3d( 0.02) N 11 [core]2S( 1.46)2p( 3.51)3d( 0.02)4p( 0.01) H 12 1S( 0.77) H 13 1S( 0.78) H 14 1S( 0.78) H 15 1S( 0.76) O 16 [core]2S( 1.70)2p( 4.79)3d( 0.02) F 17 [core]2S( 1.85)2p( 5.48)3d( 0.01) F 18 [core]2S( 1.85)2p( 5.48)3d( 0.01) F 19 [core]2S( 1.85)2p( 5.48)3d( 0.01) 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) 1.90 103.14484 4.85516 15 23 0 16 6 6 0.50 2(2) 1.90 103.14484 4.85516 15 23 0 16 6 6 0.50 3(1) 1.80 103.49148 4.50852 15 22 0 17 4 6 0.50 4(2) 1.80 103.49148 4.50852 15 22 0 17 4 6 0.50 5(1) 1.70 102.90834 5.09166 15 22 0 17 4 6 0.72 6(2) 1.70 103.69477 4.30523 15 23 0 16 3 6 0.50 7(3) 1.70 103.69477 4.30523 15 23 0 16 3 6 0.50 8(1) 1.60 105.07194 2.92806 15 25 0 14 1 6 0.38 9(2) 1.60 104.29937 3.70063 15 24 0 15 2 6 0.50 10(3) 1.60 105.07194 2.92806 15 25 0 14 1 6 0.38 11(1) 1.50 105.41393 2.58607 15 25 0 14 0 6 0.38 12(2) 1.50 105.23759 2.76241 15 25 0 14 0 6 0.50 13(3) 1.50 105.41393 2.58607 15 25 0 14 0 6 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 -------------------------------------------------------- Core 29.99069 ( 99.969% of 30) Valence Lewis 75.42324 ( 96.696% of 78) ================== ============================ Total Lewis 105.41393 ( 97.605% of 108) ----------------------------------------------------- Valence non-Lewis 2.35763 ( 2.183% of 108) Rydberg non-Lewis 0.22844 ( 0.212% of 108) ================== ============================ Total non-Lewis 2.58607 ( 2.395% of 108) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98302) BD ( 1) C 1 - C 2 ( 50.02%) 0.7072* C 1 s( 31.10%)p 2.21( 68.84%)d 0.00( 0.06%) 0.0002 0.5571 -0.0249 0.0050 0.0027 0.7479 0.0182 -0.0007 0.0109 0.3586 0.0009 0.0022 0.0028 -0.0006 -0.0000 -0.0000 -0.0000 0.0165 -0.0035 -0.0000 0.0000 -0.0000 0.0000 0.0136 -0.0025 -0.0110 0.0048 ( 49.98%) 0.7070* C 2 s( 32.65%)p 2.06( 67.23%)d 0.00( 0.12%) -0.0002 0.5704 0.0328 0.0042 0.0023 -0.7351 -0.0208 0.0029 -0.0008 -0.3617 -0.0233 0.0076 0.0024 0.0005 0.0000 -0.0000 -0.0000 0.0288 0.0015 -0.0000 0.0000 -0.0000 0.0000 0.0146 0.0017 -0.0119 0.0053 2. (1.99487) BD ( 1) C 1 - F 17 ( 28.07%) 0.5298* C 1 s( 22.95%)p 3.34( 76.72%)d 0.01( 0.32%) -0.0001 0.4788 0.0161 -0.0062 -0.0024 -0.1137 0.0151 -0.0034 -0.0042 -0.5062 0.0217 0.0052 0.0043 -0.7046 0.0281 0.0098 0.0055 0.0050 -0.0045 0.0090 -0.0033 0.0426 -0.0176 -0.0128 0.0061 0.0259 -0.0093 ( 71.93%) 0.8481* F 17 s( 26.70%)p 2.74( 73.15%)d 0.01( 0.15%) 0.0000 0.5166 0.0099 -0.0023 -0.0002 0.1135 0.0029 0.0007 -0.0008 0.4884 -0.0061 0.0002 -0.0025 0.6928 -0.0090 0.0000 -0.0034 0.0049 0.0004 0.0071 0.0004 0.0309 0.0030 -0.0104 -0.0010 0.0184 0.0020 3. (1.99487) BD ( 1) C 1 - F 18 ( 28.07%) 0.5298* C 1 s( 22.96%)p 3.34( 76.72%)d 0.01( 0.32%) -0.0001 0.4788 0.0161 -0.0062 -0.0024 -0.1130 0.0151 -0.0034 -0.0042 -0.5054 0.0217 0.0052 0.0043 0.7052 -0.0281 -0.0098 -0.0055 0.0049 -0.0045 -0.0089 0.0032 -0.0425 0.0176 -0.0128 0.0061 0.0260 -0.0094 ( 71.93%) 0.8481* F 18 s( 26.70%)p 2.74( 73.15%)d 0.01( 0.15%) 0.0000 0.5166 0.0099 -0.0023 -0.0002 0.1128 0.0029 0.0007 -0.0008 0.4876 -0.0061 0.0002 -0.0025 -0.6934 0.0091 -0.0000 0.0034 0.0049 0.0004 -0.0071 -0.0004 -0.0309 -0.0030 -0.0103 -0.0010 0.0185 0.0020 4. (1.99570) BD ( 1) C 1 - F 19 ( 28.12%) 0.5303* C 1 s( 22.94%)p 3.35( 76.73%)d 0.01( 0.33%) -0.0001 0.4787 0.0158 0.0002 -0.0009 -0.6416 0.0317 0.0013 0.0010 0.5953 -0.0141 -0.0082 -0.0047 -0.0000 -0.0000 0.0000 0.0000 -0.0455 0.0157 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0041 -0.0304 0.0089 ( 71.88%) 0.8478* F 19 s( 27.35%)p 2.65( 72.52%)d 0.00( 0.13%) 0.0000 0.5227 -0.0165 0.0020 -0.0002 0.6206 -0.0084 0.0018 -0.0016 -0.5829 0.0129 -0.0009 0.0023 0.0000 -0.0000 -0.0000 -0.0000 -0.0308 -0.0039 0.0000 0.0000 -0.0000 0.0000 0.0010 0.0001 -0.0180 -0.0021 5. (1.98977) BD ( 1) C 2 - N 3 ( 36.21%) 0.6017* C 2 s( 32.71%)p 2.05( 67.19%)d 0.00( 0.10%) 0.0001 0.5718 -0.0104 0.0006 -0.0025 0.6728 -0.0210 -0.0000 0.0081 -0.4674 0.0135 0.0028 -0.0042 -0.0001 0.0000 -0.0000 -0.0000 -0.0214 -0.0167 0.0000 -0.0000 -0.0000 0.0000 0.0099 0.0014 -0.0119 -0.0066 ( 63.79%) 0.7987* N 3 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.10%) -0.0001 0.6012 0.0020 -0.0006 -0.0001 -0.6628 -0.0099 0.0061 0.0020 0.4449 0.0121 -0.0044 -0.0008 0.0001 0.0000 -0.0000 0.0000 -0.0252 -0.0030 -0.0000 0.0000 0.0000 -0.0000 0.0078 0.0015 -0.0165 0.0007 6. (1.99299) BD ( 1) C 2 - O 16 ( 35.45%) 0.5954* C 2 s( 34.63%)p 1.88( 65.25%)d 0.00( 0.11%) -0.0001 0.5868 -0.0451 -0.0041 -0.0017 0.0599 0.0015 -0.0005 0.0001 0.8031 -0.0626 -0.0081 -0.0015 -0.0004 0.0000 0.0000 0.0000 0.0022 0.0052 -0.0000 0.0000 -0.0000 -0.0000 -0.0179 -0.0201 -0.0194 -0.0029 ( 64.55%) 0.8035* O 16 s( 40.91%)p 1.43( 58.58%)d 0.01( 0.50%) 0.0000 0.6393 0.0199 -0.0046 -0.0002 -0.0465 0.0027 0.0007 -0.0003 -0.7639 0.0107 -0.0055 0.0010 0.0004 -0.0000 0.0000 -0.0000 0.0061 0.0007 -0.0000 -0.0000 -0.0001 -0.0000 -0.0613 -0.0037 -0.0350 -0.0019 7. (1.98021) BD ( 2) C 2 - O 16 ( 33.22%) 0.5764* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0000 0.0005 0.0000 0.0000 -0.0000 0.9989 0.0236 0.0168 -0.0094 0.0000 0.0000 -0.0040 0.0071 0.0335 0.0133 -0.0000 -0.0000 -0.0000 -0.0000 ( 66.78%) 0.8172* O 16 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0005 -0.0000 -0.0000 0.0000 0.0005 -0.0000 0.0000 -0.0000 0.9981 -0.0102 0.0056 -0.0027 -0.0000 -0.0000 -0.0029 -0.0003 -0.0607 -0.0014 0.0000 0.0000 0.0001 0.0000 8. (1.98344) BD ( 1) N 3 - C 4 ( 62.72%) 0.7919* N 3 s( 36.69%)p 1.72( 63.24%)d 0.00( 0.07%) -0.0001 0.6057 -0.0036 0.0027 0.0001 0.7417 0.0065 -0.0105 0.0009 0.2866 -0.0089 -0.0003 -0.0003 0.0003 -0.0000 -0.0000 -0.0000 0.0092 0.0045 0.0000 -0.0000 0.0000 -0.0000 0.0148 0.0043 -0.0191 0.0018 ( 37.28%) 0.6106* C 4 s( 26.12%)p 2.83( 73.79%)d 0.00( 0.10%) -0.0002 0.5108 -0.0139 0.0049 0.0004 -0.8510 0.0210 0.0018 0.0032 -0.1139 -0.0157 0.0021 0.0029 -0.0004 0.0000 0.0000 0.0000 0.0094 0.0077 0.0000 0.0000 0.0000 0.0000 0.0161 0.0143 -0.0181 -0.0043 9. (1.98686) BD ( 1) N 3 - N 11 ( 56.90%) 0.7543* N 3 s( 27.00%)p 2.70( 72.92%)d 0.00( 0.09%) 0.0001 -0.5195 -0.0111 0.0014 0.0001 0.0972 -0.0344 0.0074 0.0001 0.8474 -0.0211 0.0044 0.0012 -0.0002 -0.0000 0.0000 0.0000 0.0006 -0.0021 -0.0000 0.0000 0.0000 -0.0000 0.0141 0.0092 0.0236 -0.0038 ( 43.10%) 0.6565* N 11 s( 19.66%)p 4.06( 79.90%)d 0.02( 0.44%) -0.0000 -0.4429 0.0198 -0.0058 0.0001 -0.0546 -0.0315 0.0017 0.0003 -0.8911 0.0302 0.0038 0.0031 -0.0001 -0.0000 0.0000 -0.0000 -0.0306 0.0008 -0.0000 0.0000 -0.0000 0.0000 0.0397 0.0078 0.0430 -0.0039 10. (1.97240) BD ( 1) C 4 - C 5 ( 52.27%) 0.7230* C 4 s( 41.00%)p 1.44( 58.96%)d 0.00( 0.04%) -0.0001 0.6403 -0.0022 -0.0033 -0.0008 0.2902 0.0235 -0.0041 -0.0007 0.7105 -0.0066 -0.0054 0.0008 0.0001 0.0000 -0.0000 -0.0000 0.0050 0.0081 0.0000 -0.0000 -0.0000 0.0000 -0.0058 -0.0073 -0.0139 0.0030 ( 47.73%) 0.6909* C 5 s( 33.27%)p 2.00( 66.60%)d 0.00( 0.13%) 0.0001 0.5767 -0.0102 -0.0009 0.0017 -0.4451 0.0346 0.0034 0.0011 -0.6830 -0.0070 0.0111 -0.0035 -0.0001 0.0000 0.0000 0.0000 0.0158 0.0098 0.0000 -0.0000 0.0000 0.0000 -0.0140 -0.0040 -0.0273 0.0047 11. (1.96302) BD ( 1) C 4 - C 9 ( 51.01%) 0.7142* C 4 s( 32.69%)p 2.06( 67.22%)d 0.00( 0.09%) -0.0000 0.5717 0.0070 -0.0007 0.0008 0.4362 0.0089 -0.0037 0.0020 -0.6941 -0.0067 0.0052 -0.0015 0.0001 0.0000 -0.0000 0.0000 -0.0111 -0.0094 0.0000 -0.0000 0.0000 -0.0000 -0.0136 -0.0047 -0.0218 0.0056 ( 48.99%) 0.6999* C 9 s( 32.50%)p 2.07( 67.41%)d 0.00( 0.09%) 0.0002 0.5700 0.0101 -0.0009 0.0009 -0.3713 -0.0060 0.0035 0.0004 0.7321 0.0028 -0.0091 0.0017 -0.0000 -0.0000 0.0000 -0.0000 -0.0150 -0.0108 0.0000 -0.0000 -0.0000 -0.0000 -0.0045 -0.0083 -0.0216 0.0014 12. (1.60152) BD ( 2) C 4 - C 9 ( 48.94%) 0.6995* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 0.0045 0.0138 0.0026 0.0000 0.0000 0.0057 0.0035 -0.0182 0.0012 -0.0000 -0.0000 -0.0000 0.0000 ( 51.06%) 0.7146* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.9996 0.0113 0.0137 0.0076 -0.0000 0.0000 -0.0122 0.0008 0.0150 0.0022 0.0000 0.0000 -0.0000 -0.0000 13. (1.97516) BD ( 1) C 5 - C 6 ( 50.67%) 0.7119* C 5 s( 36.17%)p 1.76( 63.73%)d 0.00( 0.10%) -0.0001 0.6011 -0.0183 0.0014 -0.0010 0.7969 -0.0181 -0.0102 0.0004 -0.0116 -0.0397 0.0053 -0.0013 0.0003 -0.0000 -0.0000 -0.0000 -0.0093 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0152 0.0103 -0.0246 0.0038 ( 49.33%) 0.7023* C 6 s( 35.86%)p 1.79( 64.02%)d 0.00( 0.12%) 0.0001 0.5988 -0.0099 0.0002 0.0008 -0.7971 0.0161 0.0123 -0.0012 0.0526 -0.0409 0.0037 -0.0018 -0.0002 0.0000 0.0000 0.0000 0.0040 -0.0029 0.0000 0.0000 0.0000 -0.0000 0.0185 0.0104 -0.0262 0.0045 14. (1.68687) BD ( 2) C 5 - C 6 ( 51.04%) 0.7144* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9995 0.0150 0.0170 0.0019 0.0000 -0.0000 0.0133 0.0060 -0.0164 0.0015 -0.0000 -0.0000 0.0000 0.0000 ( 48.96%) 0.6997* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0169 0.0155 0.0030 0.0000 -0.0000 -0.0160 -0.0054 -0.0100 0.0006 0.0000 0.0000 -0.0000 -0.0000 15. (1.97828) BD ( 1) C 5 - H 15 ( 62.21%) 0.7888* C 5 s( 30.44%)p 2.28( 69.52%)d 0.00( 0.04%) -0.0003 0.5513 0.0218 -0.0004 -0.0004 -0.4048 -0.0064 0.0033 0.0028 0.7289 0.0076 0.0021 -0.0021 -0.0002 0.0000 0.0000 0.0000 -0.0121 -0.0091 0.0000 0.0000 -0.0000 -0.0000 -0.0059 -0.0047 -0.0118 -0.0008 ( 37.79%) 0.6147* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 0.0115 -0.0174 0.0000 16. (1.97973) BD ( 1) C 6 - C 7 ( 50.02%) 0.7073* C 6 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0000 0.5974 -0.0129 -0.0013 -0.0005 0.4032 -0.0435 -0.0020 -0.0018 -0.6908 -0.0030 0.0124 -0.0001 0.0001 -0.0000 -0.0000 -0.0000 -0.0118 -0.0091 0.0000 -0.0000 -0.0000 -0.0000 -0.0140 -0.0039 -0.0253 0.0042 ( 49.98%) 0.7069* C 7 s( 35.43%)p 1.82( 64.46%)d 0.00( 0.11%) 0.0000 0.5951 -0.0127 -0.0001 -0.0001 -0.3810 -0.0251 0.0097 -0.0006 0.7052 -0.0365 -0.0084 -0.0014 -0.0001 -0.0000 0.0000 -0.0000 -0.0173 -0.0082 0.0000 -0.0000 -0.0000 -0.0000 -0.0033 -0.0065 -0.0260 0.0039 17. (1.97820) BD ( 1) C 6 - H 14 ( 60.72%) 0.7792* C 6 s( 28.30%)p 2.53( 71.66%)d 0.00( 0.05%) -0.0004 0.5316 0.0192 0.0010 -0.0003 0.4461 0.0082 0.0025 -0.0008 0.7193 0.0139 0.0023 -0.0010 0.0001 0.0000 0.0000 -0.0000 0.0152 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0046 -0.0079 -0.0035 ( 39.28%) 0.6267* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0009 -0.0102 -0.0173 -0.0000 18. (1.97680) BD ( 1) C 7 - C 8 ( 49.48%) 0.7034* C 7 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5987 -0.0117 -0.0008 0.0003 -0.3728 -0.0263 0.0107 -0.0025 -0.7065 0.0371 0.0093 -0.0003 -0.0001 -0.0000 0.0000 -0.0000 0.0166 0.0090 0.0000 -0.0000 0.0000 0.0000 -0.0043 -0.0074 -0.0259 0.0038 ( 50.52%) 0.7108* C 8 s( 36.18%)p 1.76( 63.70%)d 0.00( 0.12%) -0.0001 0.6012 -0.0195 0.0003 -0.0013 0.4196 -0.0426 -0.0013 -0.0011 0.6774 0.0061 -0.0118 0.0008 0.0002 -0.0000 -0.0000 -0.0000 0.0111 0.0090 0.0000 -0.0000 0.0000 0.0000 -0.0171 -0.0023 -0.0252 0.0051 19. (1.69441) BD ( 2) C 7 - C 8 ( 51.11%) 0.7149* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9995 0.0200 0.0172 0.0030 0.0000 0.0000 -0.0165 -0.0030 -0.0069 -0.0049 0.0000 0.0000 -0.0000 -0.0000 ( 48.89%) 0.6992* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.9995 0.0159 0.0165 0.0025 -0.0000 -0.0000 -0.0046 0.0045 0.0204 0.0041 0.0000 -0.0000 0.0000 0.0000 20. (1.97902) BD ( 1) C 7 - H 13 ( 60.76%) 0.7795* C 7 s( 28.59%)p 2.50( 71.36%)d 0.00( 0.04%) -0.0004 0.5343 0.0204 0.0007 -0.0002 0.8446 0.0154 0.0030 -0.0018 0.0062 -0.0007 0.0001 -0.0002 0.0003 0.0000 0.0000 -0.0000 0.0011 -0.0005 0.0000 0.0000 0.0000 -0.0000 0.0159 0.0105 -0.0078 -0.0038 ( 39.24%) 0.6264* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0204 0.0002 -0.0000 21. (1.97614) BD ( 1) C 8 - C 9 ( 48.39%) 0.6956* C 8 s( 33.94%)p 1.94( 65.92%)d 0.00( 0.14%) 0.0001 0.5826 -0.0049 -0.0010 0.0021 -0.8108 0.0127 0.0134 -0.0021 -0.0148 0.0349 -0.0045 0.0028 -0.0003 0.0000 0.0000 -0.0000 -0.0070 0.0019 0.0000 0.0000 -0.0000 -0.0000 0.0218 0.0090 -0.0270 0.0051 ( 51.61%) 0.7184* C 9 s( 39.43%)p 1.53( 60.52%)d 0.00( 0.04%) -0.0001 0.6280 -0.0030 0.0001 -0.0010 0.7710 0.0079 -0.0077 -0.0024 -0.0982 0.0321 -0.0032 -0.0009 0.0002 0.0000 -0.0000 -0.0000 -0.0018 -0.0020 0.0000 0.0000 0.0000 -0.0000 0.0083 0.0126 -0.0136 -0.0005 22. (1.97796) BD ( 1) C 8 - H 12 ( 61.46%) 0.7840* C 8 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) 0.0003 -0.5450 -0.0197 -0.0008 0.0004 -0.4045 -0.0002 -0.0020 0.0010 0.7338 0.0126 0.0012 -0.0030 -0.0001 0.0000 -0.0000 0.0000 0.0113 0.0085 -0.0000 0.0000 0.0000 0.0000 0.0050 0.0080 0.0099 0.0020 ( 38.54%) 0.6208* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0010 0.0092 -0.0193 0.0000 23. (1.98255) BD ( 1) C 9 - N 10 ( 42.15%) 0.6492* C 9 s( 27.75%)p 2.60( 72.16%)d 0.00( 0.09%) -0.0001 0.5266 -0.0131 0.0015 0.0000 -0.5166 -0.0142 0.0090 0.0049 -0.6723 0.0484 0.0044 0.0042 -0.0004 0.0000 0.0000 0.0000 0.0098 0.0175 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0050 -0.0214 -0.0012 ( 57.85%) 0.7606* N 10 s( 33.05%)p 2.01( 66.58%)d 0.01( 0.36%) -0.0001 0.5748 -0.0012 -0.0097 -0.0002 0.5942 -0.0227 -0.0094 0.0000 0.5582 0.0210 -0.0079 -0.0004 0.0003 0.0000 -0.0000 0.0000 0.0399 0.0052 0.0000 0.0000 0.0000 -0.0000 -0.0279 0.0003 -0.0352 0.0020 24. (1.98648) BD ( 1) N 10 - N 11 ( 49.46%) 0.7033* N 10 s( 29.28%)p 2.40( 70.25%)d 0.02( 0.46%) 0.0001 0.5398 -0.0380 0.0048 -0.0002 -0.7851 0.0734 0.0017 -0.0004 0.2825 0.0299 -0.0029 0.0017 -0.0000 0.0000 -0.0000 0.0000 -0.0461 -0.0082 -0.0000 -0.0000 0.0000 -0.0000 0.0085 0.0098 -0.0477 0.0019 ( 50.54%) 0.7109* N 11 s( 32.53%)p 2.06( 67.02%)d 0.01( 0.44%) 0.0001 0.5693 -0.0346 -0.0024 0.0001 0.7480 -0.0128 -0.0086 0.0017 -0.3266 0.0610 -0.0018 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0144 -0.0065 0.0000 -0.0000 -0.0000 0.0000 0.0461 0.0054 -0.0450 0.0044 25. (1.92611) BD ( 2) N 10 - N 11 ( 49.07%) 0.7005* N 10 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.9974 -0.0082 0.0058 -0.0019 -0.0000 0.0000 -0.0322 -0.0054 0.0635 -0.0030 0.0000 -0.0000 0.0000 -0.0000 ( 50.93%) 0.7136* N 11 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.9979 -0.0002 0.0111 -0.0003 -0.0000 -0.0000 0.0614 -0.0000 0.0186 -0.0065 -0.0000 -0.0000 0.0000 -0.0000 26. (1.99950) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0001 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 27. (1.99930) CR ( 1) C 2 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 28. (1.99916) CR ( 1) N 3 s(100.00%) 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 29. (1.99889) CR ( 1) C 4 s(100.00%) 1.0000 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 0.0000 0.0000 -0.0000 -0.0000 30. (1.99905) CR ( 1) C 5 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 0.0003 -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 31. (1.99919) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 32. (1.99918) CR ( 1) C 7 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 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 33. (1.99904) CR ( 1) C 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 -0.0002 -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 34. (1.99888) CR ( 1) C 9 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 -0.0002 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 35. (1.99945) CR ( 1) N 10 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 36. (1.99957) CR ( 1) N 11 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 37. (1.99974) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99991) CR ( 1) F 17 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 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 39. (1.99991) CR ( 1) F 18 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -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 40. (1.99991) CR ( 1) F 19 s(100.00%) 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 41. (1.55438) LP ( 1) N 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0004 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 -0.0039 -0.0074 -0.0009 -0.0000 0.0000 0.0038 -0.0012 -0.0014 0.0004 0.0000 0.0000 -0.0000 0.0000 42. (1.92116) LP ( 1) N 10 s( 37.63%)p 1.65( 62.10%)d 0.01( 0.28%) -0.0002 0.6131 0.0180 0.0035 0.0002 0.1390 0.0096 0.0022 0.0009 -0.7748 -0.0359 -0.0034 -0.0015 -0.0001 -0.0000 0.0000 -0.0000 0.0170 -0.0014 0.0000 -0.0000 -0.0000 0.0000 0.0388 -0.0050 0.0306 -0.0020 43. (1.95610) LP ( 1) N 11 s( 47.85%)p 1.09( 52.00%)d 0.00( 0.15%) -0.0003 0.6914 0.0202 0.0000 -0.0000 -0.6545 -0.0304 0.0054 -0.0010 -0.3010 -0.0089 -0.0060 -0.0007 -0.0001 -0.0000 -0.0000 -0.0000 -0.0244 0.0035 -0.0000 0.0000 -0.0000 -0.0000 -0.0163 0.0020 0.0248 -0.0013 44. (1.98241) LP ( 1) O 16 s( 59.08%)p 0.69( 40.82%)d 0.00( 0.09%) -0.0004 0.7686 -0.0105 0.0025 0.0001 0.0385 -0.0005 -0.0017 0.0005 0.6378 -0.0001 0.0029 0.0037 -0.0003 -0.0000 -0.0000 -0.0000 -0.0012 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0253 0.0003 0.0172 0.0005 45. (1.85164) LP ( 2) O 16 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 -0.0002 0.0035 0.0029 0.0000 -0.9964 -0.0096 0.0096 -0.0000 0.0604 -0.0015 0.0003 -0.0002 0.0005 0.0000 0.0000 -0.0000 0.0569 -0.0028 -0.0000 0.0000 -0.0000 0.0000 0.0056 -0.0003 0.0020 -0.0002 46. (1.99109) LP ( 1) F 17 s( 73.24%)p 0.37( 26.75%)d 0.00( 0.01%) -0.0002 0.8558 -0.0051 0.0008 0.0001 -0.0445 -0.0016 -0.0024 0.0001 -0.2923 0.0040 -0.0042 -0.0011 -0.4243 0.0037 -0.0058 -0.0018 -0.0004 -0.0002 -0.0012 -0.0001 -0.0056 -0.0010 0.0022 0.0003 -0.0034 -0.0005 47. (1.94660) LP ( 2) F 17 s( 0.05%)p99.99( 99.87%)d 1.87( 0.09%) 0.0000 0.0213 -0.0028 0.0021 -0.0000 -0.9665 -0.0039 0.0036 -0.0015 -0.1174 -0.0040 -0.0036 0.0008 0.2253 0.0026 0.0004 0.0001 -0.0166 0.0005 -0.0224 0.0009 0.0018 -0.0001 -0.0020 0.0001 0.0092 -0.0002 48. (1.93639) LP ( 3) F 17 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0001 0.0010 -0.0006 0.0000 0.2239 -0.0030 -0.0029 0.0007 -0.8131 -0.0028 0.0002 -0.0004 0.5365 0.0031 0.0001 0.0004 0.0002 0.0001 0.0080 -0.0003 -0.0097 0.0003 0.0161 -0.0007 0.0227 -0.0009 49. (1.99109) LP ( 1) F 18 s( 73.24%)p 0.37( 26.75%)d 0.00( 0.01%) -0.0002 0.8558 -0.0051 0.0008 0.0001 -0.0441 -0.0016 -0.0024 0.0001 -0.2918 0.0040 -0.0042 -0.0011 0.4247 -0.0037 0.0058 0.0018 -0.0003 -0.0001 0.0012 0.0001 0.0056 0.0010 0.0022 0.0003 -0.0034 -0.0006 50. (1.94659) LP ( 2) F 18 s( 0.05%)p99.99( 99.87%)d 1.87( 0.09%) 0.0000 0.0213 -0.0028 0.0021 -0.0000 -0.9667 -0.0039 0.0036 -0.0015 -0.1175 -0.0040 -0.0036 0.0008 -0.2241 -0.0025 -0.0004 -0.0001 -0.0166 0.0005 0.0225 -0.0009 -0.0018 0.0001 -0.0019 0.0001 0.0091 -0.0002 51. (1.93639) LP ( 3) F 18 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0001 0.0010 -0.0006 0.0000 0.2232 -0.0030 -0.0029 0.0007 -0.8137 -0.0028 0.0002 -0.0004 -0.5359 -0.0031 -0.0001 -0.0004 0.0002 0.0001 -0.0079 0.0003 0.0097 -0.0003 0.0161 -0.0007 0.0227 -0.0009 52. (1.99137) LP ( 1) F 19 s( 72.65%)p 0.38( 27.34%)d 0.00( 0.00%) -0.0002 0.8523 0.0084 -0.0014 0.0001 -0.3753 0.0040 0.0041 -0.0015 0.3640 -0.0066 -0.0043 0.0011 -0.0000 0.0000 0.0000 0.0000 0.0047 0.0015 -0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0001 0.0030 0.0008 53. (1.94595) LP ( 2) F 19 s( 0.01%)p99.99( 99.90%)d 5.99( 0.09%) 0.0000 0.0071 0.0097 0.0024 -0.0000 -0.6873 -0.0014 -0.0013 -0.0006 -0.7256 -0.0056 -0.0008 -0.0003 0.0009 0.0000 0.0000 -0.0000 -0.0020 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0298 0.0014 -0.0019 0.0005 54. (1.93569) LP ( 3) F 19 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.9995 0.0080 -0.0003 0.0002 0.0000 -0.0000 0.0233 -0.0013 -0.0207 0.0009 0.0000 -0.0000 0.0000 0.0000 55. (0.01250) RY*( 1) C 1 s( 0.12%)p99.99( 87.97%)d96.26( 11.91%) 0.0000 0.0022 0.0296 -0.0153 -0.0111 -0.0152 -0.3721 0.0363 0.0129 0.0479 0.8582 0.0044 -0.0248 -0.0007 -0.0105 -0.0012 -0.0001 0.1472 -0.0030 0.0009 0.0003 -0.0039 0.0003 0.0504 0.0302 0.3061 0.0157 56. (0.01243) RY*( 2) C 1 s( 0.00%)p 1.00( 85.42%)d 0.17( 14.58%) 0.0000 0.0000 0.0002 -0.0001 -0.0001 -0.0001 -0.0038 0.0005 0.0002 0.0006 0.0100 0.0001 -0.0003 0.0607 0.9156 0.1091 0.0136 0.0018 -0.0001 -0.0634 -0.0281 0.3745 -0.0276 0.0004 0.0003 0.0031 0.0002 57. (0.00924) RY*( 3) C 1 s( 23.70%)p 2.75( 65.28%)d 0.47( 11.02%) -0.0000 -0.0420 0.4756 -0.0900 0.0310 0.0336 0.7341 -0.0104 -0.0581 0.0141 0.3228 0.0539 0.0447 -0.0000 -0.0004 0.0000 0.0000 -0.2504 -0.0279 0.0003 -0.0000 0.0002 -0.0000 -0.1901 -0.0071 0.0979 -0.0310 58. (0.00388) RY*( 4) C 1 s( 47.34%)p 0.22( 10.41%)d 0.89( 42.25%) 0.0000 0.0037 0.6591 0.1972 0.0073 -0.0044 -0.0521 -0.2613 0.0796 0.0078 -0.1271 -0.1021 -0.0104 -0.0000 0.0007 -0.0005 -0.0000 0.4876 0.0385 0.0006 0.0002 -0.0010 -0.0000 0.4222 0.0532 -0.0436 0.0171 59. (0.00378) RY*( 5) C 1 s( 0.00%)p 1.00( 23.57%)d 3.24( 76.43%) 0.0000 0.0000 0.0011 0.0002 0.0000 0.0000 -0.0003 -0.0003 0.0002 0.0000 -0.0004 0.0000 -0.0000 0.0179 -0.3254 0.3597 -0.0076 0.0008 -0.0000 -0.6452 -0.1427 0.5711 0.0384 0.0001 -0.0000 -0.0001 0.0001 60. (0.00377) RY*( 6) C 1 s( 4.11%)p 4.41( 18.11%)d18.94( 77.78%) -0.0000 0.0052 0.1995 0.0337 0.0101 0.0170 -0.2134 0.0258 -0.0050 -0.0269 0.2338 -0.2788 0.0386 0.0000 0.0000 0.0001 -0.0000 -0.0934 0.0290 -0.0006 -0.0001 -0.0009 -0.0001 -0.2977 -0.0820 -0.8162 -0.0823 61. (0.00209) RY*( 7) C 1 s( 0.00%)p 1.00( 13.45%)d 6.43( 86.55%) 0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 -0.0001 0.0001 0.0001 0.0386 -0.2119 0.2816 0.0942 0.0008 0.0001 0.7304 0.1338 0.5604 0.0036 -0.0001 0.0000 -0.0012 -0.0001 62. (0.00176) RY*( 8) C 1 s( 0.04%)p93.58( 3.47%)d99.99( 96.49%) 0.0000 0.0003 0.0013 0.0185 0.0053 -0.0170 0.0339 -0.0345 0.0285 0.0345 -0.0952 0.1006 0.1043 -0.0000 0.0001 -0.0002 -0.0001 0.6283 0.0072 -0.0000 -0.0000 -0.0007 -0.0000 -0.7386 -0.0614 0.1402 -0.0342 63. (0.00049) RY*( 9) C 1 s( 26.72%)p 2.02( 53.97%)d 0.72( 19.31%) -0.0000 0.0134 0.5117 0.0593 -0.0404 0.0271 -0.4416 0.4278 -0.2318 0.0151 -0.2384 0.2158 0.0607 -0.0000 0.0003 -0.0004 0.0001 -0.3111 -0.0659 0.0004 -0.0000 0.0003 0.0001 -0.1976 -0.0228 0.2281 -0.0188 64. (0.00014) RY*(10) C 1 s( 50.51%)p 0.94( 47.34%)d 0.04( 2.15%) 0.0000 -0.0022 -0.1439 0.6911 -0.0820 -0.0064 0.2073 0.4142 -0.2758 -0.0047 0.0456 -0.4232 0.0400 -0.0000 -0.0002 0.0001 0.0001 0.1018 -0.0183 -0.0002 -0.0003 -0.0000 -0.0000 0.0352 0.0538 0.0814 0.0041 65. (0.00006) RY*(11) C 1 s( 19.38%)p 3.62( 70.23%)d 0.54( 10.39%) 66. (0.00004) RY*(12) C 1 s( 0.00%)p 1.00( 59.81%)d 0.67( 40.19%) 67. (0.00003) RY*(13) C 1 s( 3.69%)p25.08( 92.46%)d 1.04( 3.85%) 68. (0.00003) RY*(14) C 1 s( 0.00%)p 1.00( 51.54%)d 0.94( 48.46%) 69. (0.00001) RY*(15) C 1 s( 15.32%)p 4.62( 70.76%)d 0.91( 13.93%) 70. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 7.54%)d12.26( 92.46%) 71. (0.00000) RY*(17) C 1 s( 24.21%)p 2.41( 58.36%)d 0.72( 17.43%) 72. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 59.11%)d 0.69( 40.89%) 73. (0.00000) RY*(19) C 1 s( 83.62%)p 0.19( 15.97%)d 0.00( 0.42%) 74. (0.00000) RY*(20) C 1 s( 0.92%)p 2.24( 2.06%)d99.99( 97.02%) 75. (0.00000) RY*(21) C 1 s( 0.18%)p12.26( 2.25%)d99.99( 97.57%) 76. (0.00001) RY*(22) C 1 s( 0.20%)p 9.67( 1.92%)d99.99( 97.88%) 77. (0.01469) RY*( 1) C 2 s( 11.83%)p 7.42( 87.87%)d 0.02( 0.30%) 0.0000 0.0456 0.3386 -0.0251 -0.0312 -0.0104 0.0791 -0.0298 -0.0122 0.0568 0.9304 -0.0367 0.0327 -0.0000 -0.0004 0.0000 -0.0000 -0.0055 -0.0287 -0.0001 0.0000 0.0000 0.0000 -0.0336 -0.0209 -0.0221 0.0066 78. (0.00503) RY*( 2) C 2 s( 3.93%)p12.38( 48.69%)d12.04( 47.38%) -0.0000 0.0116 0.1975 -0.0086 0.0111 0.0318 0.6772 0.0239 0.0517 -0.0152 -0.1226 -0.0742 -0.0574 -0.0000 -0.0001 0.0001 -0.0001 0.6055 0.2046 -0.0004 -0.0001 -0.0003 0.0001 -0.1689 0.1638 -0.0597 0.0800 79. (0.00269) RY*( 3) C 2 s( 0.00%)p 1.00( 25.73%)d 2.89( 74.27%) -0.0000 -0.0000 0.0004 -0.0002 0.0000 0.0001 -0.0006 -0.0001 0.0001 0.0000 -0.0002 -0.0001 0.0002 0.0421 -0.4533 -0.2148 0.0626 0.0004 -0.0000 0.4871 -0.0695 -0.7010 -0.0959 0.0001 0.0002 -0.0002 0.0005 80. (0.00248) RY*( 4) C 2 s( 25.61%)p 1.63( 41.88%)d 1.27( 32.51%) 0.0000 -0.0158 0.4936 -0.1098 0.0123 0.0404 -0.5970 0.0778 0.1065 0.0326 -0.1189 0.0124 0.1669 -0.0001 -0.0057 0.0002 0.0001 0.4563 0.1176 0.0005 -0.0021 0.0058 -0.0015 0.2501 0.1177 -0.0975 0.1310 81. (0.00230) RY*( 5) C 2 s( 0.00%)p 1.00( 48.67%)d 1.05( 51.33%) 0.0000 -0.0002 0.0043 -0.0012 0.0002 0.0003 -0.0051 0.0009 0.0008 0.0003 -0.0008 0.0002 0.0015 -0.0010 0.6969 0.0047 -0.0315 0.0036 0.0012 -0.1662 0.2539 -0.6213 0.1875 0.0023 0.0010 -0.0004 0.0010 82. (0.00150) RY*( 6) C 2 s( 28.72%)p 0.30( 8.70%)d 2.18( 62.58%) 0.0000 0.0120 0.5219 0.1105 -0.0486 0.0051 0.0231 0.1251 0.1038 0.0138 -0.1996 -0.0604 0.1280 -0.0000 0.0001 0.0002 -0.0001 -0.2954 -0.2394 0.0005 -0.0002 0.0002 0.0000 -0.4086 0.3357 0.3472 -0.2846 83. (0.00087) RY*( 7) C 2 s( 25.98%)p 0.50( 13.11%)d 2.35( 60.92%) -0.0000 -0.0077 0.4472 -0.2403 0.0440 0.0067 0.2645 -0.0754 -0.0945 0.0035 -0.2148 -0.0133 -0.0123 -0.0000 -0.0003 -0.0000 0.0000 -0.3879 -0.2251 -0.0006 0.0007 0.0000 0.0002 0.1664 -0.2347 -0.4129 0.3933 84. (0.00060) RY*( 8) C 2 s( 4.57%)p 5.63( 25.74%)d15.24( 69.69%) 0.0000 0.0122 0.2112 0.0131 -0.0283 0.0072 0.1953 -0.4570 0.0665 0.0128 -0.0735 -0.0108 -0.0146 0.0000 -0.0002 0.0003 0.0002 -0.0676 0.1982 0.0002 0.0000 -0.0001 -0.0005 0.5851 -0.1610 0.4225 -0.3261 85. (0.00046) RY*( 9) C 2 s( 0.00%)p 1.00( 26.99%)d 2.70( 73.01%) 0.0000 -0.0000 0.0004 -0.0003 0.0003 0.0000 0.0001 -0.0007 -0.0002 0.0000 -0.0000 -0.0007 -0.0001 -0.0142 0.4817 -0.1834 -0.0632 0.0011 -0.0015 0.7272 -0.3359 0.2560 0.1513 0.0003 -0.0010 -0.0004 0.0001 86. (0.00035) RY*(10) C 2 s( 1.51%)p 3.96( 5.98%)d61.22( 92.51%) -0.0000 -0.0059 -0.0275 -0.0187 0.1182 0.0028 -0.0132 0.0049 -0.1163 0.0017 -0.0111 -0.1799 -0.1163 0.0000 -0.0009 0.0005 0.0003 0.3955 -0.7860 -0.0013 0.0011 -0.0005 -0.0002 0.0603 -0.3161 0.1948 -0.0967 87. (0.00021) RY*(11) C 2 s( 21.56%)p 0.37( 7.95%)d 3.27( 70.50%) 0.0000 -0.0017 -0.0980 0.4472 -0.0769 -0.0048 0.1549 0.1082 0.1031 0.0227 0.0496 0.1347 0.1093 -0.0000 -0.0001 -0.0001 -0.0003 -0.0236 -0.3331 -0.0000 -0.0002 -0.0002 0.0010 0.4907 0.5220 -0.2811 -0.0355 88. (0.00019) RY*(12) C 2 s( 0.00%)p 1.00( 35.76%)d 1.80( 64.24%) 0.0000 -0.0000 0.0000 0.0006 -0.0000 0.0000 0.0001 0.0005 0.0002 0.0000 0.0001 0.0003 -0.0000 -0.0021 0.1887 0.4923 0.2821 0.0001 -0.0001 0.2832 0.2600 0.0194 -0.7030 0.0003 0.0004 -0.0006 0.0005 89. (0.00011) RY*(13) C 2 s( 27.48%)p 1.67( 46.01%)d 0.96( 26.51%) -0.0000 -0.0056 0.1515 0.4975 0.0657 0.0039 0.0138 0.5311 0.2247 -0.0016 -0.0248 -0.2797 -0.2201 -0.0000 -0.0004 0.0002 0.0012 -0.0736 0.2030 0.0004 0.0002 -0.0000 0.0014 0.1058 -0.4409 -0.0657 -0.0924 90. (0.00007) RY*(14) C 2 s( 0.00%)p 1.00( 52.84%)d 0.89( 47.16%) 91. (0.00006) RY*(15) C 2 s( 1.61%)p53.31( 85.69%)d 7.91( 12.71%) 92. (0.00003) RY*(16) C 2 s( 0.00%)p 1.00( 60.41%)d 0.66( 39.59%) 93. (0.00003) RY*(17) C 2 s( 26.68%)p 1.59( 42.43%)d 1.16( 30.90%) 94. (0.00001) RY*(18) C 2 s( 84.96%)p 0.13( 11.27%)d 0.04( 3.78%) 95. (0.00001) RY*(19) C 2 s( 18.60%)p 4.23( 78.61%)d 0.15( 2.78%) 96. (0.00001) RY*(20) C 2 s( 3.36%)p27.68( 93.14%)d 1.04( 3.50%) 97. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 49.73%)d 1.01( 50.27%) 98. (0.00001) RY*(22) C 2 s( 13.61%)p 0.24( 3.28%)d 6.11( 83.11%) 99. (0.00820) RY*( 1) N 3 s( 11.53%)p 7.12( 82.12%)d 0.55( 6.35%) -0.0000 -0.0179 0.3386 -0.0192 0.0016 0.0190 0.0603 -0.1534 0.0113 0.0177 0.8683 0.1977 0.0141 0.0000 -0.0003 0.0000 0.0000 -0.2202 -0.0550 0.0000 -0.0000 -0.0001 0.0000 -0.0447 0.0686 -0.0724 0.0044 100. (0.00236) RY*( 2) N 3 s( 3.59%)p26.55( 95.33%)d 0.30( 1.08%) -0.0000 0.0157 0.1861 0.0295 -0.0127 0.0053 -0.9450 -0.1652 0.0500 -0.0268 -0.0626 0.1459 0.0683 0.0000 -0.0002 0.0002 0.0000 0.0198 0.0087 0.0003 0.0000 0.0002 -0.0000 -0.0662 -0.0465 0.0116 -0.0602 101. (0.00201) RY*( 3) N 3 s( 0.00%)p 1.00( 80.36%)d 0.24( 19.64%) -0.0000 -0.0000 -0.0019 0.0023 -0.0000 0.0000 -0.0019 0.0026 0.0010 -0.0000 0.0034 -0.0091 0.0004 0.0001 -0.6930 0.5667 -0.0461 0.0027 -0.0002 0.4250 -0.0315 0.1165 0.0346 -0.0015 0.0043 -0.0005 0.0004 102. (0.00190) RY*( 4) N 3 s( 4.73%)p16.55( 78.33%)d 3.58( 16.94%) -0.0000 0.0002 -0.1073 0.1892 -0.0029 0.0066 -0.2051 0.3247 0.0776 -0.0039 0.2961 -0.7348 0.0435 0.0000 0.0078 -0.0070 0.0006 0.1992 -0.0450 -0.0053 0.0005 -0.0018 -0.0004 -0.0967 0.3423 -0.0315 0.0128 103. (0.00172) RY*( 5) N 3 s( 6.48%)p 9.65( 62.50%)d 4.79( 31.02%) 0.0000 -0.0094 0.2429 0.0744 -0.0127 -0.0093 0.1651 -0.6903 0.0225 0.0194 -0.1872 -0.2906 -0.0292 0.0000 0.0005 -0.0015 0.0001 0.0668 0.1150 -0.0003 0.0000 0.0000 0.0001 -0.4927 0.1478 -0.1668 -0.0092 104. (0.00110) RY*( 6) N 3 s( 36.72%)p 0.92( 33.62%)d 0.81( 29.65%) 0.0000 0.0100 0.5857 0.1543 0.0160 0.0076 0.1078 0.5227 0.0220 0.0120 -0.1785 0.1365 0.0126 -0.0000 0.0007 0.0034 -0.0001 0.0528 -0.1678 0.0001 -0.0004 -0.0049 -0.0002 -0.4880 -0.0680 0.1195 -0.0920 105. (0.00103) RY*( 7) N 3 s( 0.00%)p 1.00( 16.39%)d 5.10( 83.61%) 0.0000 0.0000 0.0035 0.0008 0.0001 0.0001 0.0007 0.0035 0.0002 0.0000 -0.0009 0.0005 0.0001 0.0022 -0.1198 -0.3859 0.0244 -0.0000 -0.0011 0.0741 0.0644 0.9080 0.0448 -0.0024 -0.0006 0.0007 -0.0004 106. (0.00077) RY*( 8) N 3 s( 20.57%)p 1.04( 21.39%)d 2.82( 58.05%) -0.0000 -0.0172 0.4495 -0.0564 -0.0116 0.0115 -0.0109 0.0306 0.0161 -0.0087 -0.2107 -0.4084 -0.0338 0.0000 0.0006 0.0010 -0.0001 -0.5654 -0.0665 0.0009 -0.0001 -0.0002 -0.0001 0.4308 -0.1380 -0.2216 0.0519 107. (0.00047) RY*( 9) N 3 s( 0.00%)p 1.00( 73.21%)d 0.37( 26.79%) 0.0000 -0.0000 0.0012 -0.0006 0.0000 -0.0000 0.0001 0.0006 -0.0005 0.0000 -0.0003 0.0001 0.0001 0.0087 -0.4720 -0.7131 0.0276 0.0008 -0.0008 0.2978 0.1169 -0.4019 0.0637 0.0009 -0.0008 -0.0001 0.0001 108. (0.00036) RY*(10) N 3 s( 6.49%)p 1.76( 11.39%)d12.65( 82.12%) -0.0000 -0.0135 0.2186 -0.1254 -0.0350 -0.0132 0.0202 -0.0211 -0.3185 0.0106 0.0444 -0.0194 0.0949 -0.0000 0.0001 0.0011 -0.0001 0.6265 -0.2627 -0.0013 -0.0009 0.0006 -0.0002 0.2178 -0.2373 -0.4912 0.1208 109. (0.00030) RY*(11) N 3 s( 0.00%)p 1.00( 26.01%)d 2.84( 73.99%) 0.0000 0.0000 -0.0002 0.0003 0.0001 -0.0001 0.0001 -0.0009 -0.0011 0.0000 0.0006 -0.0004 -0.0002 0.0002 0.5074 0.0503 0.0115 0.0017 -0.0017 0.7874 0.3462 -0.0006 -0.0024 0.0005 -0.0000 0.0013 -0.0001 110. (0.00022) RY*(12) N 3 s( 2.86%)p 6.16( 17.61%)d27.85( 79.54%) 0.0000 0.0221 0.1544 -0.0280 0.0586 -0.0034 0.0275 -0.2594 -0.2420 -0.0039 0.0241 -0.1830 -0.1240 -0.0000 -0.0009 0.0004 -0.0001 0.1525 -0.4315 -0.0023 -0.0011 0.0003 0.0001 0.2067 -0.0315 0.7212 -0.1487 111. (0.00008) RY*(13) N 3 s( 31.14%)p 0.50( 15.52%)d 1.71( 53.34%) 112. (0.00004) RY*(14) N 3 s( 7.01%)p11.47( 80.43%)d 1.79( 12.56%) 113. (0.00005) RY*(15) N 3 s( 28.02%)p 0.43( 12.13%)d 2.14( 59.85%) 114. (0.00005) RY*(16) N 3 s( 0.00%)p 1.00( 4.27%)d22.43( 95.73%) 115. (0.00004) RY*(17) N 3 s( 11.53%)p 2.54( 29.28%)d 5.13( 59.19%) 116. (0.00001) RY*(18) N 3 s( 0.00%)p 1.00( 8.72%)d10.46( 91.28%) 117. (0.00000) RY*(19) N 3 s( 99.34%)p 0.00( 0.04%)d 0.01( 0.62%) 118. (0.00000) RY*(20) N 3 s( 0.00%)p 1.00( 91.04%)d 0.10( 8.96%) 119. (0.00001) RY*(21) N 3 s( 29.60%)p 2.00( 59.27%)d 0.38( 11.13%) 120. (0.00000) RY*(22) N 3 s( 0.55%)p 2.04( 1.12%)d99.99( 98.33%) 121. (0.00598) RY*( 1) C 4 s( 0.33%)p99.99( 95.64%)d12.22( 4.03%) -0.0000 -0.0310 0.0349 -0.0332 -0.0045 0.0070 0.7962 0.0291 0.0166 -0.0040 -0.5630 0.0622 -0.0198 0.0000 0.0002 -0.0000 0.0000 0.0131 -0.1594 -0.0001 -0.0001 -0.0000 -0.0001 -0.0063 -0.1017 0.0631 -0.0203 122. (0.00394) RY*( 2) C 4 s( 0.81%)p99.99( 94.04%)d 6.33( 5.15%) 0.0000 0.0073 0.0757 0.0477 0.0089 0.0050 -0.5655 -0.0251 0.0102 0.0083 -0.7849 0.0359 0.0488 -0.0000 -0.0002 0.0000 0.0000 -0.0815 -0.1044 0.0001 0.0001 -0.0000 -0.0001 0.1428 0.1067 0.0397 -0.0245 123. (0.00148) RY*( 3) C 4 s( 39.03%)p 0.05( 1.95%)d 1.51( 59.01%) 0.0000 0.0198 0.6200 0.0741 0.0027 -0.0113 -0.0089 -0.0759 0.0097 -0.0016 0.1158 -0.0021 -0.0086 -0.0000 0.0015 0.0005 -0.0000 -0.2451 0.0894 0.0009 0.0008 0.0002 0.0003 0.3212 -0.4251 0.4390 -0.2133 124. (0.00122) RY*( 4) C 4 s( 0.00%)p 1.00( 53.06%)d 0.88( 46.94%) 0.0000 0.0001 0.0014 -0.0001 0.0000 -0.0000 0.0001 -0.0002 0.0003 -0.0000 0.0003 -0.0001 0.0001 0.0079 -0.6957 -0.2152 -0.0125 -0.0002 0.0004 -0.5104 -0.4081 -0.1508 -0.1402 0.0009 -0.0006 0.0006 -0.0009 125. (0.00074) RY*( 5) C 4 s( 28.81%)p 0.12( 3.47%)d 2.35( 67.72%) 0.0000 0.0088 0.5340 -0.0534 -0.0027 -0.0141 -0.0309 0.1005 -0.0055 0.0068 0.0419 0.0319 -0.1434 -0.0000 0.0004 0.0003 0.0001 0.1545 -0.2745 -0.0005 0.0003 -0.0005 -0.0003 -0.5943 0.4173 0.1626 -0.1558 126. (0.00061) RY*( 6) C 4 s( 0.00%)p 1.00( 9.16%)d 9.92( 90.84%) 0.0000 0.0000 0.0004 -0.0002 -0.0001 -0.0000 -0.0000 -0.0001 0.0003 0.0000 0.0002 0.0002 -0.0006 0.0180 -0.2652 -0.1273 -0.0686 0.0002 -0.0009 0.1835 -0.1369 0.8708 0.3126 -0.0002 0.0002 0.0003 -0.0002 127. (0.00054) RY*( 7) C 4 s( 0.71%)p34.03( 24.29%)d99.99( 74.99%) 0.0000 0.0002 0.0745 -0.0017 -0.0399 -0.0023 -0.0998 -0.1129 0.1787 0.0040 0.0871 0.1457 -0.3993 -0.0000 -0.0002 0.0002 0.0001 0.4807 -0.5631 0.0007 0.0000 -0.0009 -0.0008 0.2638 -0.2868 -0.1952 0.1088 128. (0.00043) RY*( 8) C 4 s( 0.00%)p 1.00( 21.51%)d 3.65( 78.49%) -0.0000 0.0000 0.0002 -0.0002 -0.0001 0.0000 0.0003 -0.0000 0.0003 -0.0000 -0.0001 -0.0006 0.0007 -0.0067 -0.4593 -0.0044 -0.0639 0.0000 0.0006 0.8213 -0.0785 -0.2643 -0.1855 -0.0005 0.0005 0.0007 -0.0002 129. (0.00025) RY*( 9) C 4 s( 6.71%)p 5.11( 34.29%)d 8.80( 59.00%) 0.0000 -0.0017 -0.1150 0.2320 -0.0044 -0.0197 -0.0559 -0.0384 -0.2975 0.0112 -0.0030 0.2233 -0.4465 -0.0000 -0.0005 -0.0002 -0.0001 -0.5838 -0.1677 0.0003 -0.0007 -0.0003 -0.0007 -0.3384 -0.2707 -0.1283 0.1302 130. (0.00018) RY*(10) C 4 s( 14.14%)p 1.34( 18.96%)d 4.73( 66.90%) -0.0000 -0.0151 0.3749 0.0159 -0.0183 0.0103 0.1412 -0.0876 -0.2315 0.0024 0.0078 -0.0834 -0.3182 0.0000 -0.0002 0.0002 -0.0002 -0.1286 0.2106 0.0004 0.0003 -0.0000 0.0003 0.4173 0.4609 -0.4415 0.1632 131. (0.00014) RY*(11) C 4 s( 0.00%)p 1.00( 28.50%)d 2.51( 71.50%) -0.0000 -0.0000 0.0005 0.0022 -0.0002 -0.0000 -0.0000 -0.0005 -0.0009 -0.0000 -0.0003 -0.0004 0.0003 -0.0006 -0.0798 -0.4678 -0.2445 0.0013 0.0002 0.0139 0.2463 -0.3397 0.7340 -0.0010 -0.0010 -0.0007 0.0000 132. (0.00012) RY*(12) C 4 s( 52.86%)p 0.37( 19.65%)d 0.52( 27.49%) -0.0000 -0.0074 0.1039 0.7131 -0.0964 0.0051 0.0166 -0.0951 -0.3658 -0.0035 -0.0542 0.0597 0.2163 0.0000 0.0001 0.0012 0.0008 0.4043 0.1670 0.0001 -0.0008 0.0014 -0.0021 -0.1177 -0.1374 -0.1778 -0.1384 133. (0.00011) RY*(13) C 4 s( 23.81%)p 0.78( 18.59%)d 2.42( 57.60%) -0.0000 -0.0159 0.3758 -0.2801 -0.1349 -0.0186 -0.0454 -0.0556 0.1464 0.0048 -0.0589 0.0284 0.3933 -0.0000 0.0000 0.0004 0.0002 -0.0567 0.0866 0.0000 -0.0004 0.0004 -0.0001 -0.2715 -0.3500 -0.4837 0.3676 134. (0.00006) RY*(14) C 4 s( 25.28%)p 2.52( 63.59%)d 0.44( 11.12%) 135. (0.00005) RY*(15) C 4 s( 2.16%)p19.81( 42.72%)d25.57( 55.13%) 136. (0.00005) RY*(16) C 4 s( 0.00%)p 1.00( 86.73%)d 0.15( 13.27%) 137. (0.00003) RY*(17) C 4 s( 5.48%)p16.59( 90.88%)d 0.66( 3.64%) 138. (0.00002) RY*(18) C 4 s( 0.00%)p 1.00( 23.54%)d 3.25( 76.46%) 139. (0.00002) RY*(19) C 4 s( 1.27%)p69.98( 88.89%)d 7.75( 9.84%) 140. (0.00001) RY*(20) C 4 s( 94.67%)p 0.02( 2.14%)d 0.03( 3.19%) 141. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 77.54%)d 0.29( 22.46%) 142. (0.00000) RY*(22) C 4 s( 4.12%)p 0.23( 0.93%)d23.05( 94.95%) 143. (0.00518) RY*( 1) C 5 s( 0.07%)p99.99( 87.42%)d99.99( 12.51%) 0.0000 0.0223 0.0031 0.0000 -0.0141 0.0133 -0.4548 -0.0484 0.0249 -0.0245 0.8073 -0.0973 0.0504 0.0000 -0.0001 -0.0000 0.0000 0.0951 -0.2978 0.0000 -0.0000 0.0001 -0.0001 0.0758 -0.1420 -0.0356 0.0129 144. (0.00309) RY*( 2) C 5 s( 4.81%)p19.64( 94.51%)d 0.14( 0.68%) -0.0000 -0.0058 0.2173 0.0293 -0.0004 -0.0315 -0.8358 0.0467 0.0997 -0.0218 -0.4671 0.1143 0.0423 -0.0000 -0.0002 0.0000 0.0001 0.0714 -0.0080 -0.0000 -0.0000 0.0000 0.0000 -0.0335 0.0060 0.0149 -0.0158 145. (0.00101) RY*( 3) C 5 s( 72.52%)p 0.13( 9.57%)d 0.25( 17.91%) 0.0000 0.0021 0.8515 0.0050 0.0115 0.0248 0.2395 -0.0364 -0.1374 -0.0075 0.0025 0.0128 0.1314 -0.0000 0.0004 0.0001 -0.0000 0.3673 -0.1924 -0.0001 -0.0001 0.0001 -0.0001 0.0325 -0.0183 -0.0748 0.0158 146. (0.00084) RY*( 4) C 5 s( 0.00%)p 1.00( 85.48%)d 0.17( 14.52%) -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 0.0001 -0.0001 0.0000 -0.0000 -0.0002 0.0000 0.0112 -0.8827 -0.2629 -0.0797 0.0004 -0.0002 0.1412 -0.1101 -0.3297 0.0668 0.0001 -0.0000 -0.0000 -0.0000 147. (0.00041) RY*( 5) C 5 s( 0.37%)p99.99( 37.66%)d99.99( 61.97%) -0.0000 -0.0014 0.0129 0.0504 0.0309 -0.0027 -0.0265 0.3404 -0.3173 0.0017 -0.0031 0.2079 -0.3408 -0.0000 -0.0001 0.0005 -0.0002 0.0459 0.2160 0.0017 0.0007 0.0007 0.0006 0.5909 -0.4694 -0.0374 -0.0058 148. (0.00036) RY*( 6) C 5 s( 0.00%)p 1.00( 3.78%)d25.47( 96.22%) 0.0000 -0.0000 0.0004 -0.0001 -0.0002 0.0000 0.0000 -0.0004 0.0005 -0.0000 0.0003 0.0001 0.0008 -0.0086 -0.0767 0.1442 -0.1051 -0.0007 -0.0001 0.7617 0.4436 0.3456 0.2567 -0.0019 0.0008 0.0002 0.0004 149. (0.00031) RY*( 7) C 5 s( 9.34%)p 3.14( 29.29%)d 6.57( 61.37%) 0.0000 -0.0064 0.2435 0.1417 -0.1182 0.0198 -0.0523 0.3493 -0.1247 -0.0046 0.2552 0.2819 0.0874 0.0000 -0.0001 -0.0003 -0.0000 -0.3766 0.4268 -0.0009 -0.0005 -0.0006 -0.0002 -0.4554 0.0184 -0.2459 0.1466 150. (0.00016) RY*( 8) C 5 s( 21.18%)p 2.79( 59.08%)d 0.93( 19.74%) -0.0000 -0.0148 0.0016 0.4599 0.0061 -0.0129 -0.0754 -0.6036 -0.2355 0.0046 0.0336 0.1020 -0.3919 -0.0000 0.0000 -0.0003 0.0001 0.0333 0.1245 0.0004 -0.0001 0.0001 0.0000 0.0577 0.2627 -0.3186 0.0834 151. (0.00012) RY*( 9) C 5 s( 29.76%)p 0.68( 20.28%)d 1.68( 49.96%) 0.0000 -0.0118 -0.2650 0.4749 0.0411 0.0067 0.0548 0.3578 0.1910 0.0232 -0.0548 -0.1432 0.1058 0.0000 0.0002 0.0000 -0.0000 0.5902 0.0121 0.0002 0.0001 0.0003 0.0001 -0.1607 -0.0794 -0.3356 0.0794 152. (0.00009) RY*(10) C 5 s( 0.00%)p 1.00( 79.99%)d 0.25( 20.01%) 153. (0.00008) RY*(11) C 5 s( 39.02%)p 0.26( 10.05%)d 1.31( 50.93%) 154. (0.00005) RY*(12) C 5 s( 2.23%)p33.12( 73.95%)d10.66( 23.81%) 155. (0.00003) RY*(13) C 5 s( 19.77%)p 2.53( 49.98%)d 1.53( 30.25%) 156. (0.00003) RY*(14) C 5 s( 1.43%)p11.93( 17.09%)d56.89( 81.48%) 157. (0.00002) RY*(15) C 5 s( 8.47%)p 7.21( 61.02%)d 3.60( 30.51%) 158. (0.00001) RY*(16) C 5 s( 0.00%)p 1.00( 13.52%)d 6.39( 86.48%) 159. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 16.91%)d 4.91( 83.09%) 160. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 1.60%)d61.55( 98.40%) 161. (0.00000) RY*(19) C 5 s( 86.55%)p 0.13( 11.67%)d 0.02( 1.77%) 162. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 98.78%)d 0.01( 1.22%) 163. (0.00001) RY*(21) C 5 s( 2.99%)p12.38( 37.05%)d20.03( 59.95%) 164. (0.00000) RY*(22) C 5 s( 1.61%)p 0.94( 1.51%)d60.18( 96.88%) 165. (0.00609) RY*( 1) C 6 s( 0.61%)p99.99( 90.07%)d15.33( 9.32%) 0.0000 -0.0206 0.0736 -0.0078 0.0136 0.0179 -0.4850 0.0583 -0.0239 0.0255 -0.8112 0.0459 -0.0202 0.0000 -0.0002 0.0000 -0.0000 0.0670 -0.2489 -0.0001 0.0001 0.0000 -0.0001 -0.0449 0.1364 0.0691 -0.0369 166. (0.00214) RY*( 2) C 6 s( 0.26%)p99.99( 99.14%)d 2.36( 0.61%) -0.0000 -0.0001 0.0448 0.0111 0.0210 0.0399 0.8265 -0.0496 -0.1930 -0.0250 -0.5023 0.0378 0.1124 0.0000 0.0003 -0.0000 -0.0000 -0.0576 0.0407 0.0000 0.0000 -0.0000 -0.0000 -0.0116 0.0250 -0.0178 0.0013 167. (0.00070) RY*( 3) C 6 s( 0.00%)p 1.00( 70.65%)d 0.42( 29.35%) -0.0000 0.0000 0.0012 -0.0002 0.0001 -0.0000 0.0000 0.0007 -0.0002 -0.0000 -0.0001 -0.0006 0.0004 0.0098 -0.8226 -0.1154 -0.1283 -0.0011 0.0010 -0.1457 0.1718 -0.4783 0.1184 0.0000 0.0005 -0.0000 0.0000 168. (0.00068) RY*( 4) C 6 s( 2.13%)p21.71( 46.26%)d24.22( 51.61%) -0.0000 -0.0015 0.1423 -0.0184 0.0268 0.0012 -0.0505 0.5502 -0.1882 -0.0029 0.0401 -0.3268 0.1165 -0.0000 0.0014 0.0004 0.0002 -0.2566 0.3318 0.0003 -0.0001 0.0008 -0.0002 -0.2534 0.5215 -0.0525 0.0339 169. (0.00062) RY*( 5) C 6 s( 37.30%)p 0.14( 5.34%)d 1.54( 57.36%) -0.0000 0.0074 0.5814 -0.1869 -0.0022 -0.0062 -0.1160 -0.1301 0.0861 -0.0033 -0.0824 0.0184 0.0918 -0.0000 0.0012 0.0001 0.0002 -0.5298 0.3025 0.0000 -0.0005 0.0006 0.0000 0.3160 -0.2964 0.0987 -0.0628 170. (0.00040) RY*( 6) C 6 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0002 0.0001 -0.0000 0.0001 -0.0001 -0.0001 -0.0000 0.0001 -0.0002 0.0001 -0.0111 -0.0610 -0.0020 0.0078 0.0002 -0.0002 -0.7530 -0.4662 0.2591 0.3803 0.0000 0.0004 -0.0004 -0.0002 171. (0.00018) RY*( 7) C 6 s( 64.86%)p 0.20( 12.72%)d 0.35( 22.43%) -0.0000 -0.0011 0.6369 0.4913 -0.0393 -0.0108 0.0495 -0.0371 0.0580 -0.0140 0.1655 0.1110 0.2828 -0.0000 0.0001 0.0000 -0.0000 0.1727 -0.3728 0.0003 0.0001 -0.0000 -0.0002 -0.0861 0.1684 -0.1348 0.0385 172. (0.00013) RY*( 8) C 6 s( 36.00%)p 0.15( 5.47%)d 1.63( 58.53%) 0.0000 -0.0195 -0.3541 0.4838 -0.0146 0.0145 -0.0538 0.0921 0.0434 0.0263 -0.0575 0.1926 -0.0126 0.0000 -0.0001 0.0000 -0.0000 -0.5527 -0.0920 0.0003 -0.0002 -0.0001 0.0000 0.2545 0.0154 -0.4459 0.0866 173. (0.00006) RY*( 9) C 6 s( 7.81%)p10.39( 81.18%)d 1.41( 11.01%) 174. (0.00006) RY*(10) C 6 s( 20.60%)p 1.09( 22.39%)d 2.77( 57.02%) 175. (0.00004) RY*(11) C 6 s( 1.75%)p24.31( 42.45%)d31.96( 55.81%) 176. (0.00002) RY*(12) C 6 s( 9.83%)p 5.71( 56.12%)d 3.46( 34.05%) 177. (0.00002) RY*(13) C 6 s( 0.00%)p 1.00( 19.15%)d 4.22( 80.85%) 178. (0.00000) RY*(14) C 6 s( 84.95%)p 0.15( 13.16%)d 0.02( 1.89%) 179. (0.00001) RY*(15) C 6 s( 19.28%)p 0.82( 15.74%)d 3.37( 64.98%) 180. (0.00001) RY*(16) C 6 s( 0.00%)p 1.00( 96.71%)d 0.03( 3.29%) 181. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 11.48%)d 7.71( 88.52%) 182. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 2.29%)d42.68( 97.71%) 183. (0.00001) RY*(19) C 6 s( 0.16%)p99.99( 52.57%)d99.99( 47.27%) 184. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) 185. (0.00001) RY*(21) C 6 s( 13.84%)p 3.76( 52.10%)d 2.46( 34.06%) 186. (0.00000) RY*(22) C 6 s( 0.77%)p 7.10( 5.44%)d99.99( 93.79%) 187. (0.00619) RY*( 1) C 7 s( 0.62%)p99.99( 90.03%)d14.98( 9.35%) 0.0000 -0.0218 0.0643 -0.0388 0.0108 0.0312 -0.9436 0.0880 -0.0298 0.0015 -0.0027 0.0146 -0.0103 0.0000 -0.0003 0.0000 -0.0000 0.0088 -0.0007 -0.0000 -0.0001 -0.0000 0.0000 0.0931 -0.2868 0.0455 -0.0211 188. (0.00226) RY*( 2) C 7 s( 0.10%)p99.99( 98.77%)d11.23( 1.13%) 0.0000 -0.0005 0.0260 -0.0136 0.0121 0.0009 -0.0108 0.0096 -0.0154 0.0482 0.9641 -0.0616 -0.2274 0.0000 0.0001 -0.0000 -0.0000 -0.0762 0.0514 -0.0000 0.0000 -0.0000 0.0000 -0.0464 0.0266 -0.0033 -0.0032 189. (0.00081) RY*( 3) C 7 s( 0.00%)p 1.00( 76.27%)d 0.31( 23.73%) -0.0000 0.0000 0.0007 -0.0000 0.0001 -0.0000 0.0001 -0.0001 0.0001 -0.0000 -0.0000 -0.0001 -0.0000 0.0149 -0.8507 -0.1413 -0.1375 -0.0001 -0.0001 -0.4249 0.1433 0.1581 0.1060 -0.0006 0.0003 -0.0002 0.0000 190. (0.00068) RY*( 4) C 7 s( 2.82%)p14.49( 40.92%)d19.91( 56.25%) -0.0000 0.0013 0.1635 -0.0334 0.0198 -0.0010 -0.0293 0.0232 -0.0215 0.0004 -0.0971 0.5890 -0.2258 -0.0000 0.0002 0.0001 0.0000 -0.3880 0.5958 -0.0000 0.0000 -0.0002 0.0002 -0.2050 0.1143 0.0351 -0.0258 191. (0.00064) RY*( 5) C 7 s( 39.37%)p 0.22( 8.83%)d 1.32( 51.80%) -0.0000 0.0066 0.6215 -0.0860 0.0037 -0.0093 -0.1202 -0.0234 0.1569 -0.0046 -0.0392 -0.2098 0.0553 -0.0000 0.0009 0.0002 0.0002 0.0728 -0.1826 0.0002 -0.0000 -0.0003 -0.0003 -0.5960 0.3359 0.0723 -0.0774 192. (0.00034) RY*( 6) C 7 s( 0.00%)p 1.00( 1.88%)d52.11( 98.12%) -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0106 0.1045 -0.0823 0.0319 -0.0002 -0.0002 0.2079 -0.0794 0.7033 0.6611 -0.0001 0.0001 0.0001 0.0000 193. (0.00023) RY*( 7) C 7 s( 48.29%)p 0.24( 11.53%)d 0.83( 40.17%) -0.0000 -0.0109 0.5804 0.3818 -0.0127 -0.0131 0.1560 0.1223 0.2151 0.0039 -0.0104 0.0497 -0.1644 -0.0000 0.0001 0.0001 0.0001 0.1473 0.0477 0.0002 -0.0002 -0.0000 -0.0001 0.2548 -0.3942 -0.3629 0.1604 194. (0.00012) RY*( 8) C 7 s( 34.95%)p 0.09( 3.19%)d 1.77( 61.86%) 0.0000 -0.0212 -0.3951 0.4340 0.0672 0.0314 -0.0909 0.1239 -0.0836 0.0010 -0.0094 -0.0088 0.0144 0.0000 -0.0000 0.0001 -0.0000 0.0452 0.0055 0.0001 -0.0001 0.0001 -0.0000 -0.5908 -0.0730 -0.4996 0.1118 195. (0.00006) RY*( 9) C 7 s( 20.71%)p 0.47( 9.78%)d 3.36( 69.52%) 196. (0.00005) RY*(10) C 7 s( 7.30%)p 9.78( 71.43%)d 2.91( 21.26%) 197. (0.00004) RY*(11) C 7 s( 6.67%)p 7.30( 48.70%)d 6.69( 44.63%) 198. (0.00001) RY*(12) C 7 s( 0.00%)p 1.00( 23.27%)d 3.30( 76.73%) 199. (0.00001) RY*(13) C 7 s( 7.75%)p11.38( 88.18%)d 0.53( 4.07%) 200. (0.00001) RY*(14) C 7 s( 0.65%)p77.88( 50.29%)d76.00( 49.07%) 201. (0.00000) RY*(15) C 7 s( 87.73%)p 0.12( 10.96%)d 0.01( 1.31%) 202. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 1.85%)d53.16( 98.15%) 203. (0.00001) RY*(17) C 7 s( 4.35%)p14.01( 60.87%)d 8.00( 34.78%) 204. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 205. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 98.20%)d 0.02( 1.80%) 206. (0.00001) RY*(20) C 7 s( 38.38%)p 0.14( 5.37%)d 1.47( 56.25%) 207. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 208. (0.00000) RY*(22) C 7 s( 0.43%)p 2.99( 1.29%)d99.99( 98.28%) 209. (0.00577) RY*( 1) C 8 s( 0.13%)p99.99( 89.53%)d80.25( 10.34%) -0.0000 0.0206 -0.0013 0.0284 -0.0075 -0.0221 0.2799 -0.0974 0.0508 0.0221 -0.8965 0.0097 0.0092 -0.0000 -0.0000 -0.0000 0.0000 0.0779 -0.2395 0.0001 -0.0001 0.0000 -0.0001 0.0539 -0.1876 -0.0399 0.0162 210. (0.00252) RY*( 2) C 8 s( 0.40%)p99.99( 97.46%)d 5.39( 2.14%) -0.0000 -0.0105 -0.0165 0.0598 0.0049 -0.0344 -0.9079 0.1498 0.0663 -0.0218 -0.3334 0.0157 0.1015 -0.0000 -0.0005 0.0000 0.0000 -0.0584 0.0262 -0.0001 0.0000 -0.0000 -0.0000 -0.0501 0.1104 0.0464 -0.0223 211. (0.00074) RY*( 3) C 8 s( 61.27%)p 0.11( 6.95%)d 0.52( 31.78%) 0.0000 0.0009 0.7815 -0.0452 -0.0011 0.0020 -0.1312 0.0510 0.0657 0.0177 0.1052 -0.0145 -0.1836 0.0001 -0.0074 -0.0013 -0.0008 0.3260 -0.2551 -0.0014 0.0002 0.0027 -0.0011 0.3424 -0.1697 0.0008 -0.0196 212. (0.00073) RY*( 4) C 8 s( 0.00%)p 1.00( 84.75%)d 0.18( 15.24%) 0.0000 0.0000 0.0064 -0.0005 -0.0000 0.0000 -0.0014 0.0006 0.0006 0.0001 0.0007 -0.0000 -0.0015 -0.0101 0.9004 0.1653 0.0964 0.0028 -0.0021 0.1772 -0.0461 -0.3244 0.1169 0.0027 -0.0013 0.0001 -0.0002 213. (0.00042) RY*( 5) C 8 s( 0.00%)p 1.00( 2.99%)d32.43( 97.01%) -0.0000 0.0000 -0.0001 0.0003 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0057 -0.0305 0.1534 0.0736 0.0002 0.0003 -0.7584 -0.4078 -0.4220 -0.2248 0.0002 0.0001 -0.0006 -0.0002 214. (0.00042) RY*( 6) C 8 s( 6.83%)p 9.00( 61.41%)d 4.65( 31.76%) 0.0000 0.0018 0.2093 0.1556 -0.0148 0.0102 0.1769 0.5295 -0.2381 0.0131 -0.1268 0.4389 -0.1918 0.0000 -0.0001 0.0002 -0.0001 -0.0650 0.0028 -0.0001 0.0002 0.0001 -0.0001 -0.1419 0.5253 -0.1263 0.0367 215. (0.00022) RY*( 7) C 8 s( 11.93%)p 6.63( 79.10%)d 0.75( 8.96%) 0.0000 -0.0080 0.0235 0.3325 0.0905 -0.0063 -0.0401 -0.0859 -0.6727 -0.0086 -0.0273 -0.5726 -0.0260 0.0000 0.0000 0.0000 -0.0002 0.2139 -0.0939 0.0002 -0.0001 -0.0001 0.0000 -0.1190 0.1340 -0.0541 0.0041 216. (0.00016) RY*( 8) C 8 s( 18.42%)p 1.69( 31.13%)d 2.74( 50.45%) 0.0000 -0.0033 0.3963 -0.0587 -0.1540 -0.0044 0.0844 0.0699 0.1751 0.0160 -0.1112 -0.4806 -0.1580 0.0000 -0.0001 0.0000 -0.0000 -0.6301 0.2450 -0.0000 -0.0001 -0.0004 0.0002 -0.2055 0.0085 -0.0174 0.0697 217. (0.00010) RY*( 9) C 8 s( 13.12%)p 1.00( 13.07%)d 5.63( 73.82%) 218. (0.00008) RY*(10) C 8 s( 0.00%)p 1.00( 21.83%)d 3.58( 78.17%) 219. (0.00005) RY*(11) C 8 s( 65.44%)p 0.25( 16.45%)d 0.28( 18.11%) 220. (0.00004) RY*(12) C 8 s( 2.74%)p14.51( 39.75%)d20.99( 57.51%) 221. (0.00003) RY*(13) C 8 s( 1.57%)p42.41( 66.43%)d20.43( 32.00%) 222. (0.00001) RY*(14) C 8 s( 5.88%)p 4.27( 25.10%)d11.75( 69.02%) 223. (0.00000) RY*(15) C 8 s( 83.95%)p 0.17( 14.48%)d 0.02( 1.58%) 224. (0.00001) RY*(16) C 8 s( 0.00%)p 1.00( 1.55%)d63.32( 98.45%) 225. (0.00001) RY*(17) C 8 s( 0.00%)p 1.00( 90.74%)d 0.10( 9.26%) 226. (0.00001) RY*(18) C 8 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 227. (0.00001) RY*(19) C 8 s( 17.17%)p 1.85( 31.74%)d 2.97( 51.08%) 228. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 97.87%)d 0.02( 2.13%) 229. (0.00001) RY*(21) C 8 s( 10.88%)p 2.46( 26.70%)d 5.74( 62.42%) 230. (0.00000) RY*(22) C 8 s( 0.41%)p 2.06( 0.85%)d99.99( 98.74%) 231. (0.00716) RY*( 1) C 9 s( 5.96%)p14.82( 88.33%)d 0.96( 5.71%) 0.0000 0.0199 0.2428 0.0152 -0.0057 0.0145 -0.8056 0.0170 0.0014 -0.0179 -0.4602 -0.1456 0.0233 0.0000 -0.0002 -0.0000 0.0000 0.0812 -0.0090 -0.0001 -0.0000 0.0000 0.0000 -0.1663 -0.1416 0.0472 -0.0229 232. (0.00518) RY*( 2) C 9 s( 2.95%)p31.74( 93.49%)d 1.21( 3.57%) -0.0000 -0.0396 0.1640 -0.0247 0.0197 0.0074 -0.4157 0.1219 -0.0160 0.0250 0.8607 -0.0614 -0.0418 0.0000 0.0001 0.0000 -0.0000 0.0160 -0.1554 -0.0001 -0.0000 -0.0000 -0.0000 -0.0056 -0.0292 0.1001 -0.0185 233. (0.00236) RY*( 3) C 9 s( 25.94%)p 1.05( 27.15%)d 1.81( 46.91%) 0.0000 0.0184 0.5001 0.0925 -0.0190 -0.0108 0.3593 -0.0696 0.0040 -0.0203 -0.0461 -0.3315 0.1580 -0.0000 0.0000 -0.0001 0.0000 0.2402 -0.4104 -0.0003 -0.0000 0.0000 -0.0001 -0.3219 0.0164 0.3401 -0.1531 234. (0.00094) RY*( 4) C 9 s( 38.36%)p 0.21( 8.01%)d 1.40( 53.63%) 0.0000 0.0051 0.5976 -0.1615 0.0213 -0.0019 0.0754 -0.0602 -0.0222 -0.0125 0.0017 0.2588 -0.0562 -0.0000 -0.0002 -0.0004 -0.0001 -0.6204 0.3542 0.0011 0.0002 0.0008 0.0005 -0.0632 0.0399 0.1339 -0.0491 235. (0.00084) RY*( 5) C 9 s( 0.00%)p 1.00( 7.26%)d12.78( 92.74%) 0.0000 0.0000 0.0011 -0.0001 0.0001 -0.0000 0.0002 -0.0001 -0.0002 -0.0000 -0.0001 0.0001 -0.0001 -0.0067 0.1844 0.1860 0.0625 -0.0009 0.0007 -0.7911 -0.1487 -0.5089 -0.1433 0.0004 -0.0002 -0.0004 -0.0003 236. (0.00064) RY*( 6) C 9 s( 4.29%)p 6.83( 29.32%)d15.48( 66.39%) 0.0000 -0.0056 0.1929 0.0752 0.0028 0.0067 0.1073 0.3517 -0.1862 -0.0086 -0.0610 -0.3172 0.1376 0.0000 -0.0006 -0.0001 -0.0001 -0.1414 -0.0576 0.0004 -0.0003 0.0004 0.0002 0.6084 -0.5062 -0.1122 -0.0407 237. (0.00057) RY*( 7) C 9 s( 0.00%)p 1.00( 32.23%)d 2.10( 67.77%) -0.0000 0.0000 -0.0002 0.0003 0.0001 -0.0000 -0.0000 -0.0002 0.0003 0.0000 0.0001 0.0003 -0.0000 -0.0037 -0.4817 -0.2999 -0.0176 0.0000 -0.0001 -0.4713 -0.3977 0.5037 0.2089 -0.0000 0.0004 -0.0001 -0.0002 238. (0.00030) RY*( 8) C 9 s( 0.00%)p 1.00( 68.63%)d 0.46( 31.37%) -0.0000 -0.0000 0.0000 0.0004 -0.0000 0.0000 -0.0001 -0.0002 -0.0004 0.0000 -0.0001 -0.0001 -0.0001 -0.0105 0.7542 -0.2718 0.2087 0.0000 -0.0005 -0.0422 -0.1807 0.1782 0.4975 0.0002 -0.0001 -0.0003 0.0002 239. (0.00023) RY*( 9) C 9 s( 8.92%)p 4.84( 43.18%)d 5.37( 47.89%) 0.0000 -0.0121 0.2749 -0.1116 -0.0325 0.0025 0.0491 0.2244 -0.5708 -0.0031 -0.0033 0.2181 0.0748 0.0000 -0.0003 0.0002 -0.0002 0.2273 -0.0841 0.0000 -0.0000 0.0002 -0.0001 -0.1988 0.1484 -0.5235 0.2910 240. (0.00012) RY*(10) C 9 s( 48.31%)p 0.44( 21.31%)d 0.63( 30.37%) 0.0000 -0.0163 0.0137 0.6948 -0.0014 -0.0002 0.0027 -0.2574 -0.0434 -0.0090 0.0647 -0.2772 -0.2529 -0.0000 -0.0001 0.0003 -0.0002 -0.3283 -0.0449 0.0004 -0.0001 0.0002 -0.0006 -0.1953 -0.0117 -0.3912 0.0512 241. (0.00010) RY*(11) C 9 s( 21.28%)p 1.68( 35.79%)d 2.02( 42.93%) -0.0000 0.0150 -0.2008 0.3591 0.2081 -0.0056 -0.1061 0.2183 -0.3509 -0.0068 -0.1049 0.3372 0.2259 -0.0000 -0.0001 0.0002 -0.0001 -0.2987 -0.3693 -0.0001 -0.0000 -0.0004 -0.0001 0.0758 0.2452 0.3556 -0.1067 242. (0.00006) RY*(12) C 9 s( 0.00%)p 1.00( 12.34%)d 7.10( 87.66%) 243. (0.00007) RY*(13) C 9 s( 11.43%)p 3.86( 44.08%)d 3.89( 44.50%) 244. (0.00004) RY*(14) C 9 s( 8.39%)p 4.88( 40.97%)d 6.03( 50.64%) 245. (0.00004) RY*(15) C 9 s( 25.36%)p 2.19( 55.51%)d 0.75( 19.13%) 246. (0.00003) RY*(16) C 9 s( 1.37%)p62.80( 85.73%)d 9.45( 12.90%) 247. (0.00003) RY*(17) C 9 s( 4.61%)p 3.59( 16.52%)d17.12( 78.87%) 248. (0.00003) RY*(18) C 9 s( 0.00%)p 1.00( 74.50%)d 0.34( 25.50%) 249. (0.00000) RY*(19) C 9 s( 0.00%)p 1.00( 93.04%)d 0.07( 6.96%) 250. (0.00000) RY*(20) C 9 s( 89.63%)p 0.08( 7.46%)d 0.03( 2.91%) 251. (0.00000) RY*(21) C 9 s( 0.00%)p 1.00( 12.04%)d 7.30( 87.96%) 252. (0.00001) RY*(22) C 9 s( 3.51%)p 0.87( 3.06%)d26.62( 93.43%) 253. (0.00528) RY*( 1) N 10 s( 0.15%)p99.99( 90.43%)d63.88( 9.43%) -0.0000 -0.0139 0.0026 0.0346 0.0087 0.0428 0.6343 0.0117 -0.0389 0.0213 -0.7042 0.0431 0.0111 0.0000 0.0002 -0.0000 0.0000 -0.1759 -0.0783 -0.0001 -0.0001 0.0000 -0.0000 -0.1982 -0.1053 -0.0718 0.0405 254. (0.00222) RY*( 2) N 10 s( 3.12%)p28.87( 90.00%)d 2.21( 6.89%) -0.0000 0.0284 0.1584 0.0709 -0.0153 -0.0731 -0.6575 0.1244 0.0703 0.0506 -0.6618 0.0193 -0.0317 -0.0000 0.0000 0.0000 0.0000 0.1829 -0.0590 -0.0001 -0.0000 -0.0001 0.0000 0.1040 -0.0862 0.1132 -0.0293 255. (0.00067) RY*( 3) N 10 s( 0.00%)p 1.00( 29.16%)d 2.43( 70.84%) -0.0000 -0.0002 0.0058 -0.0001 -0.0003 -0.0001 0.0029 -0.0030 0.0015 0.0004 -0.0001 -0.0014 -0.0003 0.0386 0.5053 0.1860 -0.0117 0.0034 0.0024 0.7788 0.2844 -0.1362 0.0476 0.0061 -0.0022 -0.0008 0.0004 256. (0.00065) RY*( 4) N 10 s( 24.63%)p 0.73( 17.87%)d 2.33( 57.49%) -0.0000 -0.0176 0.4944 -0.0236 -0.0323 -0.0113 0.2702 -0.2575 0.1326 0.0336 -0.0102 -0.1411 -0.0226 -0.0004 -0.0061 -0.0023 0.0001 0.3339 0.2226 -0.0078 -0.0031 0.0016 -0.0003 0.5993 -0.2102 -0.0989 0.0259 257. (0.00058) RY*( 5) N 10 s( 0.00%)p 1.00( 65.20%)d 0.53( 34.80%) -0.0000 -0.0000 0.0004 0.0000 -0.0000 0.0000 0.0001 -0.0002 0.0001 0.0000 0.0001 -0.0003 -0.0000 0.0031 0.7983 0.0729 0.0967 0.0003 0.0004 -0.4868 -0.2140 -0.2211 -0.1279 0.0006 -0.0001 -0.0003 -0.0001 258. (0.00022) RY*( 6) N 10 s( 20.48%)p 1.24( 25.41%)d 2.64( 54.10%) 0.0000 -0.0014 0.4249 0.1534 -0.0273 -0.0336 -0.0873 -0.2809 -0.1055 -0.0376 0.0317 -0.2241 -0.3205 -0.0000 -0.0001 -0.0004 -0.0001 0.2062 -0.0586 -0.0001 -0.0001 0.0004 -0.0001 -0.5517 0.2097 -0.3704 0.0977 259. (0.00019) RY*( 7) N 10 s( 22.59%)p 0.95( 21.36%)d 2.48( 56.04%) -0.0000 0.0287 0.4738 0.0055 0.0238 -0.0116 -0.0389 -0.2508 0.1715 0.0252 0.0583 0.3337 0.0658 0.0000 -0.0005 0.0005 -0.0000 -0.3868 0.2840 -0.0006 -0.0002 -0.0009 0.0003 -0.2514 -0.0369 0.5039 -0.1084 260. (0.00013) RY*( 8) N 10 s( 26.75%)p 1.98( 52.96%)d 0.76( 20.29%) -0.0000 0.0055 0.5163 -0.0261 0.0152 0.0100 0.0787 0.6474 -0.2193 0.0188 0.1545 -0.1648 -0.0683 0.0000 -0.0000 -0.0001 -0.0001 -0.2026 -0.3756 -0.0001 -0.0000 -0.0000 -0.0001 0.0744 -0.0596 0.1073 0.0104 261. (0.00012) RY*( 9) N 10 s( 0.00%)p 1.00( 41.47%)d 1.41( 58.53%) 0.0000 0.0000 0.0003 0.0012 -0.0000 0.0000 -0.0000 -0.0002 0.0002 0.0000 0.0001 0.0007 0.0001 -0.0370 0.2688 -0.5712 0.1217 -0.0006 0.0001 -0.0078 0.2865 0.6837 -0.1889 0.0002 0.0001 0.0008 -0.0002 262. (0.00007) RY*(10) N 10 s( 59.44%)p 0.19( 11.15%)d 0.49( 29.42%) 263. (0.00003) RY*(11) N 10 s( 0.95%)p72.49( 68.65%)d32.11( 30.40%) 264. (0.00004) RY*(12) N 10 s( 24.50%)p 1.27( 31.07%)d 1.81( 44.43%) 265. (0.00003) RY*(13) N 10 s( 4.31%)p13.24( 57.01%)d 8.98( 38.68%) 266. (0.00002) RY*(14) N 10 s( 0.00%)p 1.00( 62.19%)d 0.61( 37.81%) 267. (0.00001) RY*(15) N 10 s( 3.14%)p29.15( 91.53%)d 1.70( 5.33%) 268. (0.00000) RY*(16) N 10 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 269. (0.00000) RY*(17) N 10 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 270. (0.00000) RY*(18) N 10 s( 0.00%)p 1.00( 2.07%)d47.42( 97.93%) 271. (0.00000) RY*(19) N 10 s( 99.51%)p 0.00( 0.31%)d 0.00( 0.18%) 272. (0.00001) RY*(20) N 10 s( 5.21%)p 2.04( 10.64%)d16.17( 84.15%) 273. (0.00001) RY*(21) N 10 s( 5.00%)p 6.23( 31.12%)d12.79( 63.89%) 274. (0.00000) RY*(22) N 10 s( 0.28%)p 5.64( 1.56%)d99.99( 98.17%) 275. (0.00532) RY*( 1) N 11 s( 1.40%)p60.07( 84.39%)d10.11( 14.21%) -0.0000 0.0118 -0.0757 0.0902 -0.0067 0.0134 0.8802 0.0447 -0.0480 -0.0545 -0.2110 -0.1292 0.0198 0.0000 0.0003 -0.0000 0.0000 -0.1809 -0.0853 -0.0001 0.0000 -0.0000 0.0000 -0.3063 -0.0769 0.0236 -0.0422 276. (0.00225) RY*( 2) N 11 s( 0.15%)p99.99( 96.11%)d25.26( 3.75%) -0.0000 0.0138 0.0308 0.0179 -0.0048 0.0458 -0.1521 -0.0541 -0.0482 -0.0367 -0.9489 0.1641 0.0438 -0.0000 -0.0011 -0.0001 -0.0001 0.0813 0.0874 0.0002 -0.0000 0.0004 0.0000 0.0426 0.1376 -0.0381 0.0320 277. (0.00166) RY*( 3) N 11 s( 0.00%)p 1.00( 85.51%)d 0.17( 14.49%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0001 -0.0005 -0.0002 -0.0001 -0.0000 -0.0011 0.0002 0.0001 0.0230 0.9100 0.1410 0.0817 -0.0001 0.0002 -0.3619 0.0233 -0.1152 -0.0094 0.0000 0.0002 -0.0001 0.0001 278. (0.00097) RY*( 4) N 11 s( 0.00%)p 1.00( 10.15%)d 8.85( 89.85%) -0.0000 -0.0000 0.0003 0.0008 0.0000 0.0001 -0.0006 0.0003 -0.0001 -0.0000 -0.0003 -0.0004 0.0001 -0.0365 0.1519 0.2756 0.0345 -0.0002 0.0002 0.6912 0.0610 -0.5820 -0.2797 -0.0009 -0.0001 0.0002 -0.0001 279. (0.00074) RY*( 5) N 11 s( 21.22%)p 1.46( 31.03%)d 2.25( 47.75%) -0.0000 -0.0094 0.1022 0.4490 -0.0090 0.0442 -0.3760 0.1557 -0.1161 0.0007 -0.0509 -0.3535 0.0416 0.0000 -0.0005 -0.0003 -0.0001 -0.3515 0.1871 -0.0009 -0.0002 0.0009 0.0005 -0.5388 -0.1526 0.0360 -0.0635 280. (0.00049) RY*( 6) N 11 s( 66.19%)p 0.12( 7.91%)d 0.39( 25.90%) -0.0000 0.0188 0.7846 -0.2142 -0.0036 0.0466 0.1023 -0.1279 -0.0418 0.0270 0.0739 0.2038 0.0251 0.0000 -0.0002 0.0003 0.0000 -0.2269 0.2377 -0.0001 0.0001 0.0001 0.0000 -0.0810 0.2405 0.2941 -0.0088 281. (0.00025) RY*( 7) N 11 s( 37.86%)p 1.19( 45.17%)d 0.45( 16.97%) 0.0000 0.0001 0.3105 0.5302 0.0327 -0.0132 0.0648 -0.6307 -0.0182 -0.0079 0.0195 -0.2207 0.0107 -0.0000 -0.0000 -0.0000 -0.0000 0.2337 -0.2419 0.0001 0.0001 0.0003 -0.0001 0.1701 -0.0178 -0.1519 0.0652 282. (0.00013) RY*( 8) N 11 s( 8.40%)p 2.68( 22.55%)d 8.22( 69.05%) -0.0000 0.0184 0.2287 0.1666 0.0599 0.0284 0.0556 0.4385 0.1485 -0.0338 0.0216 -0.0169 0.0732 -0.0001 -0.0001 0.0031 -0.0001 0.7622 -0.0130 0.0000 -0.0000 0.0021 0.0001 -0.2457 0.0232 0.2151 0.0470 283. (0.00011) RY*( 9) N 11 s( 0.00%)p 1.00( 76.86%)d 0.30( 23.14%) -0.0000 -0.0000 -0.0014 0.0019 -0.0002 -0.0001 0.0000 -0.0006 -0.0002 0.0002 0.0002 0.0025 -0.0000 -0.0213 -0.0624 0.8739 0.0212 -0.0038 -0.0006 0.0425 0.0778 0.4720 -0.0276 0.0021 -0.0005 0.0005 -0.0010 284. (0.00008) RY*(10) N 11 s( 29.00%)p 1.08( 31.37%)d 1.37( 39.63%) 285. (0.00006) RY*(11) N 11 s( 0.00%)p 1.00( 22.17%)d 3.51( 77.83%) 286. (0.00006) RY*(12) N 11 s( 1.53%)p30.48( 46.73%)d33.75( 51.74%) 287. (0.00006) RY*(13) N 11 s( 8.82%)p 2.60( 22.96%)d 7.74( 68.22%) 288. (0.00003) RY*(14) N 11 s( 5.02%)p 5.26( 26.42%)d13.64( 68.56%) 289. (0.00002) RY*(15) N 11 s( 3.40%)p24.91( 84.74%)d 3.49( 11.86%) 290. (0.00000) RY*(16) N 11 s( 0.00%)p 1.00( 4.83%)d19.69( 95.17%) 291. (0.00000) RY*(17) N 11 s( 0.67%)p99.99( 89.10%)d15.17( 10.22%) 292. (0.00001) RY*(18) N 11 s( 0.00%)p 1.00( 1.39%)d71.16( 98.61%) 293. (0.00000) RY*(19) N 11 s( 96.71%)p 0.03( 2.86%)d 0.00( 0.43%) 294. (0.00001) RY*(20) N 11 s( 19.18%)p 0.37( 7.09%)d 3.85( 73.74%) 295. (0.00000) RY*(21) N 11 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 296. (0.00000) RY*(22) N 11 s( 0.40%)p 6.72( 2.66%)d99.99( 96.95%) 297. (0.00087) RY*( 1) H 12 s( 99.64%)p 0.00( 0.36%) -0.0015 0.9982 0.0008 -0.0568 -0.0190 0.0000 298. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0004 -0.0000 -1.0000 299. (0.00018) RY*( 3) H 12 s( 88.64%)p 0.13( 11.36%) 0.0062 0.0033 0.9415 0.1690 -0.2915 0.0006 300. (0.00004) RY*( 4) H 12 s( 8.33%)p11.00( 91.67%) 301. (0.00004) RY*( 5) H 12 s( 3.43%)p28.19( 96.57%) 302. (0.00047) RY*( 1) H 13 s( 96.86%)p 0.03( 3.14%) 0.0040 0.9840 0.0156 0.1771 0.0047 0.0001 303. (0.00021) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 0.0003 0.0000 -1.0000 304. (0.00017) RY*( 3) H 13 s( 95.20%)p 0.05( 4.80%) 0.0034 -0.0541 0.9742 0.2160 -0.0370 0.0003 305. (0.00005) RY*( 4) H 13 s( 0.57%)p99.99( 99.43%) 306. (0.00003) RY*( 5) H 13 s( 7.42%)p12.48( 92.58%) 307. (0.00042) RY*( 1) H 14 s( 95.79%)p 0.04( 4.21%) 0.0044 0.9785 0.0183 0.1154 0.1696 0.0001 308. (0.00020) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0004 0.0003 0.0001 -1.0000 309. (0.00016) RY*( 3) H 14 s( 96.60%)p 0.04( 3.40%) 0.0028 -0.0569 0.9812 0.0948 0.1582 0.0004 310. (0.00004) RY*( 4) H 14 s( 5.40%)p17.52( 94.60%) 311. (0.00004) RY*( 5) H 14 s( 2.25%)p43.45( 97.75%) 312. (0.00097) RY*( 1) H 15 s( 99.69%)p 0.00( 0.31%) -0.0025 0.9984 -0.0007 0.0509 -0.0236 -0.0002 313. (0.00021) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) -0.0000 0.0002 0.0004 -0.0003 0.0000 1.0000 314. (0.00019) RY*( 3) H 15 s( 91.46%)p 0.09( 8.54%) 0.0051 0.0121 0.9563 -0.0965 0.2759 -0.0004 315. (0.00004) RY*( 4) H 15 s( 7.77%)p11.88( 92.23%) 316. (0.00005) RY*( 5) H 15 s( 1.13%)p87.36( 98.87%) 317. (0.00336) RY*( 1) O 16 s( 17.59%)p 4.43( 77.92%)d 0.26( 4.49%) 0.0000 0.0001 0.4174 0.0409 0.0029 0.0186 -0.8729 -0.0225 0.0118 0.0021 0.0600 -0.0964 -0.0571 -0.0000 0.0003 0.0000 0.0000 0.1389 -0.1348 -0.0000 0.0001 -0.0000 0.0000 0.0770 -0.0346 0.0180 -0.0058 318. (0.00119) RY*( 2) O 16 s( 0.00%)p 1.00( 96.64%)d 0.03( 3.35%) -0.0000 -0.0000 0.0020 0.0004 0.0000 -0.0000 0.0007 -0.0003 -0.0001 0.0001 -0.0003 -0.0002 -0.0002 -0.0060 -0.9618 -0.2028 -0.0131 0.0001 0.0001 0.1223 -0.0332 0.0419 -0.1254 -0.0003 0.0001 -0.0002 0.0001 319. (0.00101) RY*( 3) O 16 s( 75.78%)p 0.29( 22.04%)d 0.03( 2.18%) -0.0000 -0.0068 0.8601 0.1339 0.0048 -0.0027 0.4170 -0.1095 -0.0263 0.0276 0.0245 -0.1598 -0.0835 0.0000 0.0021 0.0005 0.0001 -0.0312 0.0849 -0.0003 0.0001 -0.0002 0.0002 -0.1150 -0.0034 0.0081 -0.0172 320. (0.00030) RY*( 4) O 16 s( 2.60%)p31.89( 82.92%)d 5.57( 14.48%) 0.0000 0.0018 -0.0301 0.1571 -0.0204 -0.0172 -0.0033 -0.5074 0.1184 -0.0175 0.6987 0.2535 0.0682 0.0000 -0.0002 0.0000 -0.0000 -0.2112 0.1194 -0.0001 -0.0001 0.0002 0.0000 0.2923 0.0054 0.0187 -0.0135 321. (0.00026) RY*( 5) O 16 s( 28.30%)p 2.03( 57.57%)d 0.50( 14.14%) 0.0000 0.0103 -0.1338 0.5147 -0.0091 -0.0076 -0.0204 -0.4577 -0.0048 -0.0276 -0.5166 -0.3118 -0.0280 0.0000 0.0001 0.0002 0.0000 -0.0883 0.0520 -0.0002 0.0000 0.0002 -0.0000 0.3485 -0.0135 -0.0891 0.0353 322. (0.00012) RY*( 6) O 16 s( 9.17%)p 3.60( 33.05%)d 6.30( 57.78%) -0.0000 -0.0079 -0.1232 0.2764 0.0082 -0.0316 -0.1466 0.2632 -0.0371 0.0309 0.2363 -0.4076 -0.1200 -0.0000 -0.0001 0.0002 0.0001 -0.6016 0.1874 0.0002 -0.0001 -0.0001 -0.0001 -0.3724 0.0072 -0.2049 -0.0077 323. (0.00009) RY*( 7) O 16 s( 0.00%)p 1.00( 57.64%)d 0.73( 42.36%) 324. (0.00008) RY*( 8) O 16 s( 42.09%)p 1.21( 50.75%)d 0.17( 7.17%) 325. (0.00009) RY*( 9) O 16 s( 12.98%)p 1.51( 19.60%)d 5.19( 67.42%) 326. (0.00005) RY*(10) O 16 s( 5.09%)p12.06( 61.33%)d 6.60( 33.58%) 327. (0.00003) RY*(11) O 16 s( 0.00%)p 1.00( 22.48%)d 3.45( 77.52%) 328. (0.00002) RY*(12) O 16 s( 4.08%)p 5.55( 22.64%)d17.97( 73.28%) 329. (0.00001) RY*(13) O 16 s( 1.44%)p57.38( 82.55%)d11.13( 16.01%) 330. (0.00000) RY*(14) O 16 s( 0.47%)p 3.62( 1.69%)d99.99( 97.84%) 331. (0.00001) RY*(15) O 16 s( 0.00%)p 1.00( 16.50%)d 5.06( 83.50%) 332. (0.00000) RY*(16) O 16 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 333. (0.00000) RY*(17) O 16 s( 99.85%)p 0.00( 0.12%)d 0.00( 0.03%) 334. (0.00000) RY*(18) O 16 s( 0.00%)p 1.00( 7.49%)d12.35( 92.51%) 335. (0.00001) RY*(19) O 16 s( 0.42%)p99.99( 88.04%)d27.71( 11.54%) 336. (0.00000) RY*(20) O 16 s( 0.15%)p 3.58( 0.55%)d99.99( 99.30%) 337. (0.00000) RY*(21) O 16 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 338. (0.00000) RY*(22) O 16 s( 0.01%)p 1.00( 0.16%)d99.99( 99.83%) 339. (0.00132) RY*( 1) F 17 s( 9.58%)p 9.03( 86.50%)d 0.41( 3.92%) 0.0000 -0.0025 0.2932 0.0989 0.0046 -0.0026 0.7608 0.0289 0.0112 -0.0053 0.4717 0.0152 -0.0696 -0.0028 0.2161 -0.0227 -0.1015 -0.0506 -0.0300 -0.0162 -0.0547 0.1214 -0.0598 -0.0379 0.0166 0.1108 -0.0136 340. (0.00075) RY*( 2) F 17 s( 15.51%)p 4.52( 70.20%)d 0.92( 14.29%) 0.0000 -0.0048 0.3932 0.0224 0.0056 -0.0039 -0.5481 0.0995 -0.0602 -0.0030 0.3329 -0.1560 -0.0189 -0.0036 0.4813 -0.1339 -0.0537 0.2181 -0.0043 0.1063 0.0308 0.2662 -0.0889 -0.0437 0.0265 0.0260 -0.0319 341. (0.00063) RY*( 3) F 17 s( 1.10%)p82.80( 90.97%)d 7.21( 7.93%) 0.0000 -0.0020 0.0882 0.0566 -0.0016 -0.0019 0.2400 0.0321 0.0010 0.0021 -0.7471 -0.1397 -0.0460 -0.0101 0.5177 -0.0244 -0.0520 0.1532 -0.0282 0.0900 -0.0371 0.0615 -0.0050 0.0437 -0.0468 0.1642 -0.1032 342. (0.00024) RY*( 4) F 17 s( 3.69%)p19.58( 72.34%)d 6.49( 23.97%) 0.0000 -0.0087 0.1742 0.0802 -0.0096 -0.0089 0.1143 0.1679 -0.0359 -0.0146 -0.1465 -0.3687 -0.0104 -0.0104 -0.5515 -0.4649 -0.0506 0.1707 0.0078 0.2281 0.0320 0.3720 -0.0948 0.0691 0.0239 -0.0630 0.0282 343. (0.00011) RY*( 5) F 17 s( 1.10%)p42.20( 46.52%)d47.52( 52.38%) -0.0000 0.0043 0.0990 -0.0348 0.0010 -0.0097 0.0746 -0.3325 0.1075 0.0048 0.0651 -0.3792 0.1573 0.0105 -0.0194 0.4047 -0.0199 0.3937 -0.1634 -0.0087 -0.0796 -0.0879 -0.0208 0.4172 -0.0595 -0.3346 0.1948 344. (0.00011) RY*( 6) F 17 s( 1.63%)p12.35( 20.11%)d48.07( 78.26%) 0.0000 -0.0006 0.0932 -0.0871 0.0004 0.0044 0.0138 -0.2833 0.0296 -0.0176 -0.1536 0.2816 -0.0704 0.0066 0.0970 -0.0252 -0.0392 -0.3252 0.0342 -0.0825 -0.0454 0.5147 -0.0631 -0.0389 -0.0585 -0.6264 0.0251 345. (0.00008) RY*( 7) F 17 s( 28.68%)p 0.73( 21.02%)d 1.75( 50.30%) 346. (0.00004) RY*( 8) F 17 s( 49.94%)p 0.47( 23.30%)d 0.54( 26.77%) 347. (0.00004) RY*( 9) F 17 s( 4.52%)p17.21( 77.86%)d 3.89( 17.61%) 348. (0.00002) RY*(10) F 17 s( 2.53%)p 3.61( 9.12%)d34.96( 88.35%) 349. (0.00001) RY*(11) F 17 s( 37.94%)p 0.79( 30.07%)d 0.84( 31.98%) 350. (0.00002) RY*(12) F 17 s( 31.38%)p 1.05( 32.87%)d 1.14( 35.75%) 351. (0.00000) RY*(13) F 17 s( 2.23%)p42.36( 94.38%)d 1.52( 3.39%) 352. (0.00000) RY*(14) F 17 s( 0.11%)p 7.63( 0.81%)d99.99( 99.08%) 353. (0.00000) RY*(15) F 17 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 354. (0.00000) RY*(16) F 17 s( 0.41%)p 7.80( 3.19%)d99.99( 96.40%) 355. (0.00000) RY*(17) F 17 s( 0.26%)p99.99( 98.54%)d 4.50( 1.19%) 356. (0.00000) RY*(18) F 17 s( 3.53%)p 0.20( 0.71%)d27.15( 95.77%) 357. (0.00001) RY*(19) F 17 s( 1.13%)p19.82( 22.29%)d68.07( 76.58%) 358. (0.00000) RY*(20) F 17 s( 3.04%)p 0.69( 2.09%)d31.20( 94.86%) 359. (0.00000) RY*(21) F 17 s( 1.21%)p75.64( 91.17%)d 6.33( 7.63%) 360. (0.00000) RY*(22) F 17 s( 0.59%)p10.48( 6.19%)d99.99( 93.22%) 361. (0.00132) RY*( 1) F 18 s( 9.59%)p 9.02( 86.49%)d 0.41( 3.92%) -0.0000 -0.0025 0.2934 0.0989 0.0046 -0.0026 0.7604 0.0289 0.0113 -0.0053 0.4716 0.0153 -0.0695 0.0028 -0.2175 0.0226 0.1016 -0.0508 -0.0299 0.0165 0.0547 -0.1213 0.0598 -0.0377 0.0166 0.1110 -0.0138 362. (0.00075) RY*( 2) F 18 s( 15.52%)p 4.52( 70.21%)d 0.92( 14.28%) 0.0000 -0.0048 0.3932 0.0222 0.0056 -0.0039 -0.5490 0.0994 -0.0602 -0.0030 0.3329 -0.1557 -0.0188 0.0036 -0.4805 0.1339 0.0537 0.2176 -0.0042 -0.1064 -0.0309 -0.2663 0.0889 -0.0436 0.0264 0.0266 -0.0319 363. (0.00063) RY*( 3) F 18 s( 1.11%)p82.21( 90.96%)d 7.17( 7.94%) 0.0000 -0.0021 0.0885 0.0568 -0.0016 -0.0019 0.2390 0.0323 0.0009 0.0021 -0.7473 -0.1399 -0.0460 0.0101 -0.5175 0.0247 0.0521 0.1533 -0.0282 -0.0900 0.0370 -0.0615 0.0049 0.0436 -0.0467 0.1645 -0.1033 364. (0.00024) RY*( 4) F 18 s( 3.69%)p19.61( 72.33%)d 6.50( 23.98%) 0.0000 -0.0087 0.1740 0.0803 -0.0096 -0.0088 0.1150 0.1684 -0.0358 -0.0146 -0.1457 -0.3682 -0.0104 0.0105 0.5515 0.4653 0.0506 0.1701 0.0079 -0.2286 -0.0320 -0.3722 0.0948 0.0694 0.0237 -0.0620 0.0282 365. (0.00011) RY*( 5) F 18 s( 1.10%)p42.36( 46.47%)d47.79( 52.43%) 0.0000 0.0043 0.0987 -0.0348 0.0010 -0.0097 0.0747 -0.3330 0.1075 0.0048 0.0650 -0.3792 0.1571 -0.0105 0.0191 -0.4038 0.0195 0.3938 -0.1633 0.0074 0.0803 0.0868 0.0213 0.4171 -0.0596 -0.3356 0.1946 366. (0.00011) RY*( 6) F 18 s( 1.64%)p12.31( 20.14%)d47.80( 78.22%) -0.0000 -0.0006 0.0932 -0.0876 0.0004 0.0044 0.0138 -0.2829 0.0295 -0.0176 -0.1539 0.2824 -0.0706 -0.0066 -0.0968 0.0257 0.0391 -0.3256 0.0344 0.0816 0.0454 -0.5156 0.0630 -0.0385 -0.0585 -0.6253 0.0247 367. (0.00008) RY*( 7) F 18 s( 28.68%)p 0.73( 21.02%)d 1.75( 50.30%) 368. (0.00004) RY*( 8) F 18 s( 49.85%)p 0.47( 23.35%)d 0.54( 26.80%) 369. (0.00004) RY*( 9) F 18 s( 4.54%)p17.14( 77.87%)d 3.87( 17.58%) 370. (0.00002) RY*(10) F 18 s( 2.51%)p 3.64( 9.14%)d35.22( 88.35%) 371. (0.00001) RY*(11) F 18 s( 37.90%)p 0.79( 30.06%)d 0.85( 32.04%) 372. (0.00002) RY*(12) F 18 s( 31.47%)p 1.04( 32.83%)d 1.13( 35.71%) 373. (0.00000) RY*(13) F 18 s( 2.23%)p42.29( 94.39%)d 1.51( 3.38%) 374. (0.00000) RY*(14) F 18 s( 0.11%)p 7.65( 0.81%)d99.99( 99.08%) 375. (0.00000) RY*(15) F 18 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 376. (0.00000) RY*(16) F 18 s( 0.41%)p 7.82( 3.20%)d99.99( 96.39%) 377. (0.00000) RY*(17) F 18 s( 0.26%)p99.99( 98.55%)d 4.50( 1.19%) 378. (0.00000) RY*(18) F 18 s( 3.54%)p 0.20( 0.71%)d27.06( 95.75%) 379. (0.00001) RY*(19) F 18 s( 1.13%)p19.65( 22.29%)d67.51( 76.58%) 380. (0.00000) RY*(20) F 18 s( 3.04%)p 0.69( 2.09%)d31.24( 94.87%) 381. (0.00000) RY*(21) F 18 s( 1.21%)p75.11( 91.16%)d 6.29( 7.63%) 382. (0.00000) RY*(22) F 18 s( 0.59%)p10.57( 6.18%)d99.99( 93.23%) 383. (0.00200) RY*( 1) F 19 s( 57.26%)p 0.73( 42.02%)d 0.01( 0.72%) -0.0000 0.0022 0.7567 0.0019 -0.0032 0.0178 -0.4269 -0.0891 0.0139 -0.0052 -0.4629 0.1227 -0.0087 -0.0000 0.0005 -0.0000 0.0000 0.0132 -0.0084 -0.0000 -0.0000 0.0001 0.0000 0.0727 0.0378 -0.0151 0.0017 384. (0.00096) RY*( 2) F 19 s( 34.94%)p 1.69( 59.11%)d 0.17( 5.95%) -0.0000 0.0038 0.5898 0.0386 -0.0008 0.0139 0.5060 -0.0974 0.0005 -0.0024 0.5344 0.1938 0.0473 -0.0000 -0.0006 -0.0000 -0.0000 0.1024 -0.0076 0.0001 -0.0000 -0.0000 -0.0000 -0.2041 -0.0162 0.0818 -0.0172 385. (0.00066) RY*( 3) F 19 s( 0.00%)p 1.00( 95.55%)d 0.05( 4.45%) -0.0000 -0.0000 0.0001 0.0001 -0.0000 -0.0000 0.0005 -0.0000 -0.0000 -0.0000 0.0005 -0.0001 -0.0000 -0.0131 0.9724 -0.0904 -0.0389 -0.0001 0.0000 0.0738 -0.0828 -0.1604 0.0808 0.0002 -0.0001 0.0000 0.0000 386. (0.00047) RY*( 4) F 19 s( 37.15%)p 1.20( 44.72%)d 0.49( 18.12%) 0.0000 -0.0054 0.1074 0.6000 0.0050 0.0002 0.4700 0.1565 -0.1030 0.0000 -0.3354 -0.2771 0.0446 0.0000 -0.0002 0.0001 0.0000 -0.1745 0.1022 -0.0003 0.0001 -0.0000 0.0000 0.1537 -0.0095 -0.3240 0.1079 387. (0.00021) RY*( 5) F 19 s( 8.05%)p10.36( 83.45%)d 1.05( 8.49%) 0.0000 -0.0069 0.1656 0.2301 -0.0109 -0.0146 -0.4812 0.2543 0.0406 0.0100 0.5777 -0.4368 -0.1091 -0.0000 -0.0002 0.0000 0.0000 -0.1700 0.0090 -0.0001 0.0000 -0.0002 0.0001 0.1072 0.0734 -0.1965 0.0209 388. (0.00012) RY*( 6) F 19 s( 0.00%)p 1.00( 14.21%)d 6.04( 85.79%) 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0004 0.0001 0.0000 0.0003 0.0002 0.0001 0.0217 0.1985 0.3071 0.0888 0.0002 -0.0001 -0.1988 -0.0526 0.8988 -0.0881 -0.0005 -0.0000 -0.0008 0.0001 389. (0.00008) RY*( 7) F 19 s( 7.15%)p 0.36( 2.54%)d12.62( 90.30%) 390. (0.00006) RY*( 8) F 19 s( 5.00%)p13.92( 69.62%)d 5.08( 25.38%) 391. (0.00006) RY*( 9) F 19 s( 0.00%)p 1.00( 36.22%)d 1.76( 63.78%) 392. (0.00002) RY*(10) F 19 s( 35.57%)p 0.11( 3.76%)d 1.71( 60.67%) 393. (0.00002) RY*(11) F 19 s( 9.82%)p 7.39( 72.59%)d 1.79( 17.59%) 394. (0.00000) RY*(12) F 19 s( 0.00%)p 1.00( 96.01%)d 0.04( 3.99%) 395. (0.00000) RY*(13) F 19 s( 1.57%)p60.99( 95.94%)d 1.58( 2.49%) 396. (0.00000) RY*(14) F 19 s( 0.71%)p 1.81( 1.28%)d99.99( 98.02%) 397. (0.00000) RY*(15) F 19 s( 1.43%)p66.26( 94.61%)d 2.77( 3.96%) 398. (0.00000) RY*(16) F 19 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 399. (0.00000) RY*(17) F 19 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 400. (0.00000) RY*(18) F 19 s( 0.00%)p 1.00( 3.06%)d31.64( 96.94%) 401. (0.00000) RY*(19) F 19 s( 0.00%)p 1.00( 54.13%)d 0.85( 45.87%) 402. (0.00000) RY*(20) F 19 s( 0.32%)p52.53( 16.69%)d99.99( 82.99%) 403. (0.00000) RY*(21) F 19 s( 0.84%)p16.21( 13.61%)d99.99( 85.55%) 404. (0.00000) RY*(22) F 19 s( 0.19%)p 1.49( 0.28%)d99.99( 99.54%) 405. (0.12259) BD*( 1) C 1 - C 2 ( 49.98%) 0.7070* C 1 s( 31.10%)p 2.21( 68.84%)d 0.00( 0.06%) -0.0002 -0.5571 0.0249 -0.0050 -0.0027 -0.7479 -0.0182 0.0007 -0.0109 -0.3586 -0.0009 -0.0022 -0.0028 0.0006 0.0000 0.0000 0.0000 -0.0165 0.0035 0.0000 -0.0000 0.0000 -0.0000 -0.0136 0.0025 0.0110 -0.0048 ( 50.02%) -0.7072* C 2 s( 32.65%)p 2.06( 67.23%)d 0.00( 0.12%) 0.0002 -0.5704 -0.0328 -0.0042 -0.0023 0.7351 0.0208 -0.0029 0.0008 0.3617 0.0233 -0.0076 -0.0024 -0.0005 -0.0000 0.0000 0.0000 -0.0288 -0.0015 0.0000 -0.0000 0.0000 -0.0000 -0.0146 -0.0017 0.0119 -0.0053 406. (0.09254) BD*( 1) C 1 - F 17 ( 71.93%) 0.8481* C 1 s( 22.95%)p 3.34( 76.72%)d 0.01( 0.32%) -0.0001 0.4788 0.0161 -0.0062 -0.0024 -0.1137 0.0151 -0.0034 -0.0042 -0.5062 0.0217 0.0052 0.0043 -0.7046 0.0281 0.0098 0.0055 0.0050 -0.0045 0.0090 -0.0033 0.0426 -0.0176 -0.0128 0.0061 0.0259 -0.0093 ( 28.07%) -0.5298* F 17 s( 26.70%)p 2.74( 73.15%)d 0.01( 0.15%) 0.0000 0.5166 0.0099 -0.0023 -0.0002 0.1135 0.0029 0.0007 -0.0008 0.4884 -0.0061 0.0002 -0.0025 0.6928 -0.0090 0.0000 -0.0034 0.0049 0.0004 0.0071 0.0004 0.0309 0.0030 -0.0104 -0.0010 0.0184 0.0020 407. (0.09254) BD*( 1) C 1 - F 18 ( 71.93%) 0.8481* C 1 s( 22.96%)p 3.34( 76.72%)d 0.01( 0.32%) -0.0001 0.4788 0.0161 -0.0062 -0.0024 -0.1130 0.0151 -0.0034 -0.0042 -0.5054 0.0217 0.0052 0.0043 0.7052 -0.0281 -0.0098 -0.0055 0.0049 -0.0045 -0.0089 0.0032 -0.0425 0.0176 -0.0128 0.0061 0.0260 -0.0094 ( 28.07%) -0.5298* F 18 s( 26.70%)p 2.74( 73.15%)d 0.01( 0.15%) 0.0000 0.5166 0.0099 -0.0023 -0.0002 0.1128 0.0029 0.0007 -0.0008 0.4876 -0.0061 0.0002 -0.0025 -0.6934 0.0091 -0.0000 0.0034 0.0049 0.0004 -0.0071 -0.0004 -0.0309 -0.0030 -0.0103 -0.0010 0.0185 0.0020 408. (0.08411) BD*( 1) C 1 - F 19 ( 71.88%) 0.8478* C 1 s( 22.94%)p 3.35( 76.73%)d 0.01( 0.33%) -0.0001 0.4787 0.0158 0.0002 -0.0009 -0.6416 0.0317 0.0013 0.0010 0.5953 -0.0141 -0.0082 -0.0047 -0.0000 -0.0000 0.0000 0.0000 -0.0455 0.0157 -0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0041 -0.0304 0.0089 ( 28.12%) -0.5303* F 19 s( 27.35%)p 2.65( 72.52%)d 0.00( 0.13%) 0.0000 0.5227 -0.0165 0.0020 -0.0002 0.6206 -0.0084 0.0018 -0.0016 -0.5829 0.0129 -0.0009 0.0023 0.0000 -0.0000 -0.0000 -0.0000 -0.0308 -0.0039 0.0000 0.0000 -0.0000 0.0000 0.0010 0.0001 -0.0180 -0.0021 409. (0.08636) BD*( 1) C 2 - N 3 ( 63.79%) 0.7987* C 2 s( 32.71%)p 2.05( 67.19%)d 0.00( 0.10%) 0.0001 0.5718 -0.0104 0.0006 -0.0025 0.6728 -0.0210 -0.0000 0.0081 -0.4674 0.0135 0.0028 -0.0042 -0.0001 0.0000 -0.0000 -0.0000 -0.0214 -0.0167 0.0000 -0.0000 -0.0000 0.0000 0.0099 0.0014 -0.0119 -0.0066 ( 36.21%) -0.6017* N 3 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.10%) -0.0001 0.6012 0.0020 -0.0006 -0.0001 -0.6628 -0.0099 0.0061 0.0020 0.4449 0.0121 -0.0044 -0.0008 0.0001 0.0000 -0.0000 0.0000 -0.0252 -0.0030 -0.0000 0.0000 0.0000 -0.0000 0.0078 0.0015 -0.0165 0.0007 410. (0.00806) BD*( 1) C 2 - O 16 ( 64.55%) 0.8035* C 2 s( 34.63%)p 1.88( 65.25%)d 0.00( 0.11%) -0.0001 0.5868 -0.0451 -0.0041 -0.0017 0.0599 0.0015 -0.0005 0.0001 0.8031 -0.0626 -0.0081 -0.0015 -0.0004 0.0000 0.0000 0.0000 0.0022 0.0052 -0.0000 0.0000 -0.0000 -0.0000 -0.0179 -0.0201 -0.0194 -0.0029 ( 35.45%) -0.5954* O 16 s( 40.91%)p 1.43( 58.58%)d 0.01( 0.50%) 0.0000 0.6393 0.0199 -0.0046 -0.0002 -0.0465 0.0027 0.0007 -0.0003 -0.7639 0.0107 -0.0055 0.0010 0.0004 -0.0000 0.0000 -0.0000 0.0061 0.0007 -0.0000 -0.0000 -0.0001 -0.0000 -0.0613 -0.0037 -0.0350 -0.0019 411. (0.20519) BD*( 2) C 2 - O 16 ( 66.78%) 0.8172* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0000 0.0005 0.0000 0.0000 -0.0000 0.9989 0.0236 0.0168 -0.0094 0.0000 0.0000 -0.0040 0.0071 0.0335 0.0133 -0.0000 -0.0000 -0.0000 -0.0000 ( 33.22%) -0.5764* O 16 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0005 -0.0000 -0.0000 0.0000 0.0005 -0.0000 0.0000 -0.0000 0.9981 -0.0102 0.0056 -0.0027 -0.0000 -0.0000 -0.0029 -0.0003 -0.0607 -0.0014 0.0000 0.0000 0.0001 0.0000 412. (0.04444) BD*( 1) N 3 - C 4 ( 37.28%) 0.6106* N 3 s( 36.69%)p 1.72( 63.24%)d 0.00( 0.07%) 0.0001 -0.6057 0.0036 -0.0027 -0.0001 -0.7417 -0.0065 0.0105 -0.0009 -0.2866 0.0089 0.0003 0.0003 -0.0003 0.0000 0.0000 0.0000 -0.0092 -0.0045 -0.0000 0.0000 -0.0000 0.0000 -0.0148 -0.0043 0.0191 -0.0018 ( 62.72%) -0.7919* C 4 s( 26.12%)p 2.83( 73.79%)d 0.00( 0.10%) 0.0002 -0.5108 0.0139 -0.0049 -0.0004 0.8510 -0.0210 -0.0018 -0.0032 0.1139 0.0157 -0.0021 -0.0029 0.0004 -0.0000 -0.0000 -0.0000 -0.0094 -0.0077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0161 -0.0143 0.0181 0.0043 413. (0.07120) BD*( 1) N 3 - N 11 ( 43.10%) 0.6565* N 3 s( 27.00%)p 2.70( 72.92%)d 0.00( 0.09%) -0.0001 0.5195 0.0111 -0.0014 -0.0001 -0.0972 0.0344 -0.0074 -0.0001 -0.8474 0.0211 -0.0044 -0.0012 0.0002 0.0000 -0.0000 -0.0000 -0.0006 0.0021 0.0000 -0.0000 -0.0000 0.0000 -0.0141 -0.0092 -0.0236 0.0038 ( 56.90%) -0.7543* N 11 s( 19.66%)p 4.06( 79.90%)d 0.02( 0.44%) 0.0000 0.4429 -0.0198 0.0058 -0.0001 0.0546 0.0315 -0.0017 -0.0003 0.8911 -0.0302 -0.0038 -0.0031 0.0001 0.0000 -0.0000 0.0000 0.0306 -0.0008 0.0000 -0.0000 0.0000 -0.0000 -0.0397 -0.0078 -0.0430 0.0039 414. (0.02082) BD*( 1) C 4 - C 5 ( 47.73%) 0.6909* C 4 s( 41.00%)p 1.44( 58.96%)d 0.00( 0.04%) 0.0001 -0.6403 0.0022 0.0033 0.0008 -0.2902 -0.0235 0.0041 0.0007 -0.7105 0.0066 0.0054 -0.0008 -0.0001 -0.0000 0.0000 0.0000 -0.0050 -0.0081 -0.0000 0.0000 0.0000 -0.0000 0.0058 0.0073 0.0139 -0.0030 ( 52.27%) -0.7230* C 5 s( 33.27%)p 2.00( 66.60%)d 0.00( 0.13%) -0.0001 -0.5767 0.0102 0.0009 -0.0017 0.4451 -0.0346 -0.0034 -0.0011 0.6830 0.0070 -0.0111 0.0035 0.0001 -0.0000 -0.0000 -0.0000 -0.0158 -0.0098 -0.0000 0.0000 -0.0000 -0.0000 0.0140 0.0040 0.0273 -0.0047 415. (0.03683) BD*( 1) C 4 - C 9 ( 48.99%) 0.6999* C 4 s( 32.69%)p 2.06( 67.22%)d 0.00( 0.09%) 0.0000 -0.5717 -0.0070 0.0007 -0.0008 -0.4362 -0.0089 0.0037 -0.0020 0.6941 0.0067 -0.0052 0.0015 -0.0001 -0.0000 0.0000 -0.0000 0.0111 0.0094 -0.0000 0.0000 -0.0000 0.0000 0.0136 0.0047 0.0218 -0.0056 ( 51.01%) -0.7142* C 9 s( 32.50%)p 2.07( 67.41%)d 0.00( 0.09%) -0.0002 -0.5700 -0.0101 0.0009 -0.0009 0.3713 0.0060 -0.0035 -0.0004 -0.7321 -0.0028 0.0091 -0.0017 0.0000 0.0000 -0.0000 0.0000 0.0150 0.0108 -0.0000 0.0000 0.0000 0.0000 0.0045 0.0083 0.0216 -0.0014 416. (0.45606) BD*( 2) C 4 - C 9 ( 51.06%) 0.7146* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.9997 0.0045 0.0138 0.0026 0.0000 0.0000 0.0057 0.0035 -0.0182 0.0012 -0.0000 -0.0000 -0.0000 0.0000 ( 48.94%) -0.6995* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.9996 0.0113 0.0137 0.0076 -0.0000 0.0000 -0.0122 0.0008 0.0150 0.0022 0.0000 0.0000 -0.0000 -0.0000 417. (0.01475) BD*( 1) C 5 - C 6 ( 49.33%) 0.7023* C 5 s( 36.17%)p 1.76( 63.73%)d 0.00( 0.10%) 0.0001 -0.6011 0.0183 -0.0014 0.0010 -0.7969 0.0181 0.0102 -0.0004 0.0116 0.0397 -0.0053 0.0013 -0.0003 0.0000 0.0000 0.0000 0.0093 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0152 -0.0103 0.0246 -0.0038 ( 50.67%) -0.7119* C 6 s( 35.86%)p 1.79( 64.02%)d 0.00( 0.12%) -0.0001 -0.5988 0.0099 -0.0002 -0.0008 0.7971 -0.0161 -0.0123 0.0012 -0.0526 0.0409 -0.0037 0.0018 0.0002 -0.0000 -0.0000 -0.0000 -0.0040 0.0029 -0.0000 -0.0000 -0.0000 0.0000 -0.0185 -0.0104 0.0262 -0.0045 418. (0.28910) BD*( 2) C 5 - C 6 ( 48.96%) 0.6997* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.9995 -0.0150 -0.0170 -0.0019 -0.0000 0.0000 -0.0133 -0.0060 0.0164 -0.0015 0.0000 0.0000 -0.0000 -0.0000 ( 51.04%) -0.7144* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0169 -0.0155 -0.0030 -0.0000 0.0000 0.0160 0.0054 0.0100 -0.0006 -0.0000 -0.0000 0.0000 0.0000 419. (0.01373) BD*( 1) C 5 - H 15 ( 37.79%) 0.6147* C 5 s( 30.44%)p 2.28( 69.52%)d 0.00( 0.04%) 0.0003 -0.5513 -0.0218 0.0004 0.0004 0.4048 0.0064 -0.0033 -0.0028 -0.7289 -0.0076 -0.0021 0.0021 0.0002 -0.0000 -0.0000 -0.0000 0.0121 0.0091 -0.0000 -0.0000 0.0000 0.0000 0.0059 0.0047 0.0118 0.0008 ( 62.21%) -0.7888* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 -0.0115 0.0174 -0.0000 420. (0.01553) BD*( 1) C 6 - C 7 ( 49.98%) 0.7069* C 6 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) -0.0000 -0.5974 0.0129 0.0013 0.0005 -0.4032 0.0435 0.0020 0.0018 0.6908 0.0030 -0.0124 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0118 0.0091 -0.0000 0.0000 0.0000 0.0000 0.0140 0.0039 0.0253 -0.0042 ( 50.02%) -0.7073* C 7 s( 35.43%)p 1.82( 64.46%)d 0.00( 0.11%) -0.0000 -0.5951 0.0127 0.0001 0.0001 0.3810 0.0251 -0.0097 0.0006 -0.7052 0.0365 0.0084 0.0014 0.0001 0.0000 -0.0000 0.0000 0.0173 0.0082 -0.0000 0.0000 0.0000 0.0000 0.0033 0.0065 0.0260 -0.0039 421. (0.01259) BD*( 1) C 6 - H 14 ( 39.28%) 0.6267* C 6 s( 28.30%)p 2.53( 71.66%)d 0.00( 0.05%) 0.0004 -0.5316 -0.0192 -0.0010 0.0003 -0.4461 -0.0082 -0.0025 0.0008 -0.7193 -0.0139 -0.0023 0.0010 -0.0001 -0.0000 -0.0000 0.0000 -0.0152 -0.0087 -0.0000 -0.0000 -0.0000 -0.0000 0.0080 0.0046 0.0079 0.0035 ( 60.72%) -0.7792* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0009 0.0102 0.0173 0.0000 422. (0.01307) BD*( 1) C 7 - C 8 ( 50.52%) 0.7108* C 7 s( 35.85%)p 1.79( 64.04%)d 0.00( 0.11%) 0.0001 0.5987 -0.0117 -0.0008 0.0003 -0.3728 -0.0263 0.0107 -0.0025 -0.7065 0.0371 0.0093 -0.0003 -0.0001 -0.0000 0.0000 -0.0000 0.0166 0.0090 0.0000 -0.0000 0.0000 0.0000 -0.0043 -0.0074 -0.0259 0.0038 ( 49.48%) -0.7034* C 8 s( 36.18%)p 1.76( 63.70%)d 0.00( 0.12%) -0.0001 0.6012 -0.0195 0.0003 -0.0013 0.4196 -0.0426 -0.0013 -0.0011 0.6774 0.0061 -0.0118 0.0008 0.0002 -0.0000 -0.0000 -0.0000 0.0111 0.0090 0.0000 -0.0000 0.0000 0.0000 -0.0171 -0.0023 -0.0252 0.0051 423. (0.27729) BD*( 2) C 7 - C 8 ( 48.89%) 0.6992* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0200 -0.0172 -0.0030 -0.0000 -0.0000 0.0165 0.0030 0.0069 0.0049 -0.0000 -0.0000 0.0000 0.0000 ( 51.11%) -0.7149* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.9995 -0.0159 -0.0165 -0.0025 0.0000 0.0000 0.0046 -0.0045 -0.0204 -0.0041 -0.0000 0.0000 -0.0000 -0.0000 424. (0.01302) BD*( 1) C 7 - H 13 ( 39.24%) 0.6264* C 7 s( 28.59%)p 2.50( 71.36%)d 0.00( 0.04%) 0.0004 -0.5343 -0.0204 -0.0007 0.0002 -0.8446 -0.0154 -0.0030 0.0018 -0.0062 0.0007 -0.0001 0.0002 -0.0003 -0.0000 -0.0000 0.0000 -0.0011 0.0005 -0.0000 -0.0000 -0.0000 0.0000 -0.0159 -0.0105 0.0078 0.0038 ( 60.76%) -0.7795* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0204 -0.0002 0.0000 425. (0.02059) BD*( 1) C 8 - C 9 ( 51.61%) 0.7184* C 8 s( 33.94%)p 1.94( 65.92%)d 0.00( 0.14%) 0.0001 0.5826 -0.0049 -0.0010 0.0021 -0.8108 0.0127 0.0134 -0.0021 -0.0148 0.0349 -0.0045 0.0028 -0.0003 0.0000 0.0000 -0.0000 -0.0070 0.0019 0.0000 0.0000 -0.0000 -0.0000 0.0218 0.0090 -0.0270 0.0051 ( 48.39%) -0.6956* C 9 s( 39.43%)p 1.53( 60.52%)d 0.00( 0.04%) -0.0001 0.6280 -0.0030 0.0001 -0.0010 0.7710 0.0079 -0.0077 -0.0024 -0.0982 0.0321 -0.0032 -0.0009 0.0002 0.0000 -0.0000 -0.0000 -0.0018 -0.0020 0.0000 0.0000 0.0000 -0.0000 0.0083 0.0126 -0.0136 -0.0005 426. (0.01351) BD*( 1) C 8 - H 12 ( 38.54%) 0.6208* C 8 s( 29.74%)p 2.36( 70.22%)d 0.00( 0.04%) -0.0003 0.5450 0.0197 0.0008 -0.0004 0.4045 0.0002 0.0020 -0.0010 -0.7338 -0.0126 -0.0012 0.0030 0.0001 -0.0000 0.0000 -0.0000 -0.0113 -0.0085 0.0000 -0.0000 -0.0000 -0.0000 -0.0050 -0.0080 -0.0099 -0.0020 ( 61.46%) -0.7840* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0010 -0.0092 0.0193 -0.0000 427. (0.03508) BD*( 1) C 9 - N 10 ( 57.85%) 0.7606* C 9 s( 27.75%)p 2.60( 72.16%)d 0.00( 0.09%) -0.0001 0.5266 -0.0131 0.0015 0.0000 -0.5166 -0.0142 0.0090 0.0049 -0.6723 0.0484 0.0044 0.0042 -0.0004 0.0000 0.0000 0.0000 0.0098 0.0175 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0050 -0.0214 -0.0012 ( 42.15%) -0.6492* N 10 s( 33.05%)p 2.01( 66.58%)d 0.01( 0.36%) -0.0001 0.5748 -0.0012 -0.0097 -0.0002 0.5942 -0.0227 -0.0094 0.0000 0.5582 0.0210 -0.0079 -0.0004 0.0003 0.0000 -0.0000 0.0000 0.0399 0.0052 0.0000 0.0000 0.0000 -0.0000 -0.0279 0.0003 -0.0352 0.0020 428. (0.00670) BD*( 1) N 10 - N 11 ( 50.54%) 0.7109* N 10 s( 29.28%)p 2.40( 70.25%)d 0.02( 0.46%) 0.0001 0.5398 -0.0380 0.0048 -0.0002 -0.7851 0.0734 0.0017 -0.0004 0.2825 0.0299 -0.0029 0.0017 -0.0000 0.0000 -0.0000 0.0000 -0.0461 -0.0082 -0.0000 -0.0000 0.0000 -0.0000 0.0085 0.0098 -0.0477 0.0019 ( 49.46%) -0.7033* N 11 s( 32.53%)p 2.06( 67.02%)d 0.01( 0.44%) 0.0001 0.5693 -0.0346 -0.0024 0.0001 0.7480 -0.0128 -0.0086 0.0017 -0.3266 0.0610 -0.0018 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0144 -0.0065 0.0000 -0.0000 -0.0000 0.0000 0.0461 0.0054 -0.0450 0.0044 429. (0.31193) BD*( 2) N 10 - N 11 ( 50.93%) 0.7136* N 10 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.9974 -0.0082 0.0058 -0.0019 -0.0000 0.0000 -0.0322 -0.0054 0.0635 -0.0030 0.0000 -0.0000 0.0000 -0.0000 ( 49.07%) -0.7005* N 11 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.9979 -0.0002 0.0111 -0.0003 -0.0000 -0.0000 0.0614 -0.0000 0.0186 -0.0065 -0.0000 -0.0000 0.0000 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 27.4 90.0 25.1 2.2 -- -- -- 2. BD ( 1) C 1 - F 17 144.5 258.6 143.6 257.4 1.1 36.0 76.4 1.4 3. BD ( 1) C 1 - F 18 35.5 258.6 36.3 257.5 1.1 144.1 76.4 1.4 4. BD ( 1) C 1 - F 19 90.0 136.0 -- -- -- 90.0 317.1 1.1 5. BD ( 1) C 2 - N 3 90.0 323.6 90.0 325.4 1.8 90.0 145.8 2.2 6. BD ( 1) C 2 - O 16 90.0 86.3 90.0 85.2 1.1 -- -- -- 7. BD ( 2) C 2 - O 16 90.0 86.3 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 3 - C 4 90.0 15.5 90.0 20.6 5.1 90.0 188.6 6.9 9. BD ( 1) N 3 - N 11 90.0 266.3 90.0 265.2 1.1 90.0 84.4 1.9 10. BD ( 1) C 4 - C 5 90.0 61.2 90.0 66.2 5.0 90.0 239.2 1.9 11. BD ( 1) C 4 - C 9 90.0 299.0 90.0 302.5 3.4 90.0 117.2 1.9 12. BD ( 2) C 4 - C 9 90.0 299.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 357.2 -- -- -- 90.0 179.0 1.8 14. BD ( 2) C 5 - C 6 90.0 357.2 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 299.4 90.0 297.6 1.8 90.0 121.1 1.6 18. BD ( 1) C 7 - C 8 90.0 240.7 90.0 239.4 1.3 -- -- -- 19. BD ( 2) C 7 - C 8 90.0 240.7 0.0 0.0 90.0 0.0 0.0 90.0 21. BD ( 1) C 8 - C 9 90.0 177.6 90.0 178.7 1.1 90.0 354.8 2.8 23. BD ( 1) C 9 - N 10 90.0 227.8 90.0 230.0 2.2 90.0 45.4 2.3 24. BD ( 1) N 10 - N 11 90.0 157.7 90.0 156.3 1.3 90.0 339.8 2.2 25. BD ( 2) N 10 - N 11 90.0 157.7 0.0 0.0 90.0 0.0 0.0 90.0 41. LP ( 1) N 3 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 1) N 10 -- -- 90.0 280.5 -- -- -- -- 43. LP ( 1) N 11 -- -- 90.0 205.0 -- -- -- -- 44. LP ( 1) O 16 -- -- 90.0 86.7 -- -- -- -- 45. LP ( 2) O 16 -- -- 90.0 176.6 -- -- -- -- 46. LP ( 1) F 17 -- -- 145.2 260.6 -- -- -- -- 47. LP ( 2) F 17 -- -- 76.8 187.3 -- -- -- -- 48. LP ( 3) F 17 -- -- 57.4 285.0 -- -- -- -- 49. LP ( 1) F 18 -- -- 34.7 260.7 -- -- -- -- 50. LP ( 2) F 18 -- -- 103.1 187.3 -- -- -- -- 51. LP ( 3) F 18 -- -- 122.5 284.9 -- -- -- -- 52. LP ( 1) F 19 -- -- 90.0 136.2 -- -- -- -- 53. LP ( 2) F 19 -- -- 89.9 226.7 -- -- -- -- 54. LP ( 3) F 19 -- -- 0.1 47.4 -- -- -- -- 405. BD*( 1) C 1 - C 2 90.0 27.4 90.0 25.1 2.2 -- -- -- 411. BD*( 2) C 2 - O 16 90.0 86.3 0.0 0.0 90.0 0.0 0.0 90.0 416. BD*( 2) C 4 - C 9 90.0 299.0 0.0 0.0 90.0 0.0 0.0 90.0 418. BD*( 2) C 5 - C 6 90.0 357.2 0.0 0.0 90.0 0.0 0.0 90.0 423. BD*( 2) C 7 - C 8 90.0 240.7 0.0 0.0 90.0 0.0 0.0 90.0 429. BD*( 2) N 10 - N 11 90.0 157.7 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 / 99. RY*( 1) N 3 0.83 1.64 0.033 1. BD ( 1) C 1 - C 2 /102. RY*( 4) N 3 0.77 2.32 0.038 1. BD ( 1) C 1 - C 2 /317. RY*( 1) O 16 1.53 2.00 0.049 1. BD ( 1) C 1 - C 2 /410. BD*( 1) C 2 - O 16 0.52 1.28 0.023 1. BD ( 1) C 1 - C 2 /412. BD*( 1) N 3 - C 4 3.66 1.10 0.057 2. BD ( 1) C 1 - F 17 / 56. RY*( 2) C 1 0.58 2.31 0.033 2. BD ( 1) C 1 - F 17 /407. BD*( 1) C 1 - F 18 0.58 1.26 0.025 2. BD ( 1) C 1 - F 17 /408. BD*( 1) C 1 - F 19 0.53 1.27 0.024 2. BD ( 1) C 1 - F 17 /410. BD*( 1) C 2 - O 16 0.62 1.63 0.028 2. BD ( 1) C 1 - F 17 /411. BD*( 2) C 2 - O 16 0.68 1.01 0.025 3. BD ( 1) C 1 - F 18 / 56. RY*( 2) C 1 0.57 2.31 0.032 3. BD ( 1) C 1 - F 18 /406. BD*( 1) C 1 - F 17 0.58 1.26 0.025 3. BD ( 1) C 1 - F 18 /408. BD*( 1) C 1 - F 19 0.53 1.27 0.024 3. BD ( 1) C 1 - F 18 /410. BD*( 1) C 2 - O 16 0.62 1.63 0.028 3. BD ( 1) C 1 - F 18 /411. BD*( 2) C 2 - O 16 0.68 1.01 0.025 4. BD ( 1) C 1 - F 19 / 55. RY*( 1) C 1 0.80 2.42 0.039 4. BD ( 1) C 1 - F 19 /406. BD*( 1) C 1 - F 17 0.53 1.27 0.024 4. BD ( 1) C 1 - F 19 /407. BD*( 1) C 1 - F 18 0.53 1.27 0.024 4. BD ( 1) C 1 - F 19 /409. BD*( 1) C 2 - N 3 1.10 1.43 0.036 5. BD ( 1) C 2 - N 3 /121. RY*( 1) C 4 0.84 2.19 0.038 5. BD ( 1) C 2 - N 3 /122. RY*( 2) C 4 0.84 2.62 0.042 5. BD ( 1) C 2 - N 3 /410. BD*( 1) C 2 - O 16 1.00 1.46 0.034 5. BD ( 1) C 2 - N 3 /412. BD*( 1) N 3 - C 4 1.83 1.28 0.044 5. BD ( 1) C 2 - N 3 /415. BD*( 1) C 4 - C 9 0.66 1.41 0.027 5. BD ( 1) C 2 - N 3 /428. BD*( 1) N 10 - N 11 0.89 1.39 0.031 6. BD ( 1) C 2 - O 16 / 77. RY*( 1) C 2 1.33 2.32 0.050 6. BD ( 1) C 2 - O 16 / 99. RY*( 1) N 3 0.72 2.08 0.035 6. BD ( 1) C 2 - O 16 /409. BD*( 1) C 2 - N 3 1.17 1.51 0.038 6. BD ( 1) C 2 - O 16 /413. BD*( 1) N 3 - N 11 1.95 1.40 0.047 7. BD ( 2) C 2 - O 16 /406. BD*( 1) C 1 - F 17 1.88 0.64 0.032 7. BD ( 2) C 2 - O 16 /407. BD*( 1) C 1 - F 18 1.88 0.64 0.032 8. BD ( 1) N 3 - C 4 / 77. RY*( 1) C 2 1.38 2.03 0.047 8. BD ( 1) N 3 - C 4 /143. RY*( 1) C 5 0.59 2.23 0.032 8. BD ( 1) N 3 - C 4 /231. RY*( 1) C 9 0.59 2.23 0.032 8. BD ( 1) N 3 - C 4 /275. RY*( 1) N 11 0.60 1.90 0.030 8. BD ( 1) N 3 - C 4 /405. BD*( 1) C 1 - C 2 1.18 1.09 0.033 8. BD ( 1) N 3 - C 4 /409. BD*( 1) C 2 - N 3 1.93 1.22 0.044 8. BD ( 1) N 3 - C 4 /414. BD*( 1) C 4 - C 5 2.40 1.38 0.051 8. BD ( 1) N 3 - C 4 /415. BD*( 1) C 4 - C 9 1.06 1.38 0.034 8. BD ( 1) N 3 - C 4 /417. BD*( 1) C 5 - C 6 0.71 1.41 0.028 8. BD ( 1) N 3 - C 4 /425. BD*( 1) C 8 - C 9 3.09 1.39 0.059 8. BD ( 1) N 3 - C 4 /427. BD*( 1) C 9 - N 10 0.62 1.27 0.025 9. BD ( 1) N 3 - N 11 / 80. RY*( 4) C 2 1.05 2.77 0.048 9. BD ( 1) N 3 - N 11 /121. RY*( 1) C 4 0.85 2.14 0.038 9. BD ( 1) N 3 - N 11 /254. RY*( 2) N 10 2.03 1.66 0.052 9. BD ( 1) N 3 - N 11 /410. BD*( 1) C 2 - O 16 1.74 1.42 0.044 9. BD ( 1) N 3 - N 11 /412. BD*( 1) N 3 - C 4 1.07 1.24 0.033 9. BD ( 1) N 3 - N 11 /414. BD*( 1) C 4 - C 5 3.38 1.38 0.061 9. BD ( 1) N 3 - N 11 /425. BD*( 1) C 8 - C 9 0.56 1.38 0.025 10. BD ( 1) C 4 - C 5 /100. RY*( 2) N 3 0.54 2.01 0.030 10. BD ( 1) C 4 - C 5 /102. RY*( 4) N 3 0.66 2.36 0.035 10. BD ( 1) C 4 - C 5 /104. RY*( 6) N 3 0.77 2.53 0.040 10. BD ( 1) C 4 - C 5 /140. RY*( 20) C 4 0.61 18.61 0.096 10. BD ( 1) C 4 - C 5 /165. RY*( 1) C 6 1.62 1.97 0.051 10. BD ( 1) C 4 - C 5 /166. RY*( 2) C 6 1.21 2.00 0.044 10. BD ( 1) C 4 - C 5 /231. RY*( 1) C 9 0.79 2.12 0.037 10. BD ( 1) C 4 - C 5 /412. BD*( 1) N 3 - C 4 2.93 1.13 0.052 10. BD ( 1) C 4 - C 5 /413. BD*( 1) N 3 - N 11 1.54 1.00 0.035 10. BD ( 1) C 4 - C 5 /415. BD*( 1) C 4 - C 9 5.28 1.27 0.073 10. BD ( 1) C 4 - C 5 /417. BD*( 1) C 5 - C 6 2.44 1.29 0.050 10. BD ( 1) C 4 - C 5 /419. BD*( 1) C 5 - H 15 1.09 1.16 0.032 10. BD ( 1) C 4 - C 5 /421. BD*( 1) C 6 - H 14 2.29 1.16 0.046 10. BD ( 1) C 4 - C 5 /427. BD*( 1) C 9 - N 10 1.25 1.16 0.034 11. BD ( 1) C 4 - C 9 / 99. RY*( 1) N 3 0.80 1.65 0.033 11. BD ( 1) C 4 - C 9 /102. RY*( 4) N 3 0.64 2.33 0.035 11. BD ( 1) C 4 - C 9 /143. RY*( 1) C 5 1.03 2.09 0.042 11. BD ( 1) C 4 - C 9 /144. RY*( 2) C 5 1.46 2.04 0.049 11. BD ( 1) C 4 - C 9 /209. RY*( 1) C 8 1.42 2.10 0.049 11. BD ( 1) C 4 - C 9 /210. RY*( 2) C 8 0.83 1.77 0.034 11. BD ( 1) C 4 - C 9 /253. RY*( 1) N 10 0.79 1.62 0.032 11. BD ( 1) C 4 - C 9 /256. RY*( 4) N 10 0.64 2.63 0.037 11. BD ( 1) C 4 - C 9 /409. BD*( 1) C 2 - N 3 5.59 1.08 0.070 11. BD ( 1) C 4 - C 9 /412. BD*( 1) N 3 - C 4 0.85 1.11 0.027 11. BD ( 1) C 4 - C 9 /413. BD*( 1) N 3 - N 11 0.62 0.97 0.022 11. BD ( 1) C 4 - C 9 /414. BD*( 1) C 4 - C 5 4.70 1.25 0.069 11. BD ( 1) C 4 - C 9 /419. BD*( 1) C 5 - H 15 2.41 1.14 0.047 11. BD ( 1) C 4 - C 9 /425. BD*( 1) C 8 - C 9 4.04 1.25 0.064 11. BD ( 1) C 4 - C 9 /426. BD*( 1) C 8 - H 12 2.21 1.13 0.045 12. BD ( 2) C 4 - C 9 /101. RY*( 3) N 3 1.25 1.21 0.039 12. BD ( 2) C 4 - C 9 /146. RY*( 4) C 5 1.31 0.73 0.031 12. BD ( 2) C 4 - C 9 /212. RY*( 4) C 8 1.25 0.73 0.030 12. BD ( 2) C 4 - C 9 /257. RY*( 5) N 10 0.93 1.43 0.036 12. BD ( 2) C 4 - C 9 /418. BD*( 2) C 5 - C 6 16.25 0.30 0.064 12. BD ( 2) C 4 - C 9 /423. BD*( 2) C 7 - C 8 17.49 0.30 0.066 12. BD ( 2) C 4 - C 9 /429. BD*( 2) N 10 - N 11 25.10 0.23 0.069 13. BD ( 1) C 5 - C 6 /121. RY*( 1) C 4 2.37 2.02 0.062 13. BD ( 1) C 5 - C 6 /187. RY*( 1) C 7 1.24 1.98 0.044 13. BD ( 1) C 5 - C 6 /188. RY*( 2) C 7 1.36 2.02 0.047 13. BD ( 1) C 5 - C 6 /412. BD*( 1) N 3 - C 4 7.06 1.12 0.080 13. BD ( 1) C 5 - C 6 /414. BD*( 1) C 4 - C 5 3.11 1.26 0.056 13. BD ( 1) C 5 - C 6 /419. BD*( 1) C 5 - H 15 1.26 1.15 0.034 13. BD ( 1) C 5 - C 6 /420. BD*( 1) C 6 - C 7 2.42 1.26 0.049 13. BD ( 1) C 5 - C 6 /421. BD*( 1) C 6 - H 14 0.84 1.14 0.028 13. BD ( 1) C 5 - C 6 /424. BD*( 1) C 7 - H 13 1.98 1.14 0.043 14. BD ( 2) C 5 - C 6 /126. RY*( 6) C 4 0.62 2.23 0.036 14. BD ( 2) C 5 - C 6 /189. RY*( 3) C 7 1.47 0.80 0.033 14. BD ( 2) C 5 - C 6 /416. BD*( 2) C 4 - C 9 22.22 0.27 0.072 14. BD ( 2) C 5 - C 6 /423. BD*( 2) C 7 - C 8 17.59 0.29 0.064 15. BD ( 1) C 5 - H 15 /121. RY*( 1) C 4 0.82 1.84 0.035 15. BD ( 1) C 5 - H 15 /122. RY*( 2) C 4 0.98 2.28 0.042 15. BD ( 1) C 5 - H 15 /127. RY*( 7) C 4 0.71 3.56 0.045 15. BD ( 1) C 5 - H 15 /165. RY*( 1) C 6 1.18 1.78 0.041 15. BD ( 1) C 5 - H 15 /414. BD*( 1) C 4 - C 5 0.69 1.07 0.024 15. BD ( 1) C 5 - H 15 /415. BD*( 1) C 4 - C 9 3.86 1.07 0.058 15. BD ( 1) C 5 - H 15 /417. BD*( 1) C 5 - C 6 1.14 1.10 0.032 15. BD ( 1) C 5 - H 15 /420. BD*( 1) C 6 - C 7 3.77 1.07 0.057 15. BD ( 1) C 5 - H 15 /421. BD*( 1) C 6 - H 14 0.51 0.96 0.020 16. BD ( 1) C 6 - C 7 /143. RY*( 1) C 5 1.23 2.09 0.045 16. BD ( 1) C 6 - C 7 /144. RY*( 2) C 5 1.25 2.04 0.045 16. BD ( 1) C 6 - C 7 /209. RY*( 1) C 8 0.83 2.10 0.037 16. BD ( 1) C 6 - C 7 /210. RY*( 2) C 8 2.02 1.77 0.054 16. BD ( 1) C 6 - C 7 /417. BD*( 1) C 5 - C 6 2.43 1.27 0.050 16. BD ( 1) C 6 - C 7 /419. BD*( 1) C 5 - H 15 2.44 1.14 0.047 16. BD ( 1) C 6 - C 7 /421. BD*( 1) C 6 - H 14 0.83 1.13 0.028 16. BD ( 1) C 6 - C 7 /422. BD*( 1) C 7 - C 8 2.55 1.27 0.051 16. BD ( 1) C 6 - C 7 /424. BD*( 1) C 7 - H 13 0.87 1.13 0.028 16. BD ( 1) C 6 - C 7 /426. BD*( 1) C 8 - H 12 2.60 1.13 0.048 17. BD ( 1) C 6 - H 14 /143. RY*( 1) C 5 1.68 1.91 0.051 17. BD ( 1) C 6 - H 14 /187. RY*( 1) C 7 1.42 1.79 0.045 17. BD ( 1) C 6 - H 14 /414. BD*( 1) C 4 - C 5 3.79 1.07 0.057 17. BD ( 1) C 6 - H 14 /417. BD*( 1) C 5 - C 6 0.52 1.09 0.021 17. BD ( 1) C 6 - H 14 /422. BD*( 1) C 7 - C 8 3.92 1.09 0.059 17. BD ( 1) C 6 - H 14 /424. BD*( 1) C 7 - H 13 0.54 0.95 0.020 18. BD ( 1) C 7 - C 8 /165. RY*( 1) C 6 1.26 1.96 0.044 18. BD ( 1) C 7 - C 8 /166. RY*( 2) C 6 1.36 1.99 0.047 18. BD ( 1) C 7 - C 8 /232. RY*( 2) C 9 2.55 2.18 0.067 18. BD ( 1) C 7 - C 8 /420. BD*( 1) C 6 - C 7 2.44 1.26 0.050 18. BD ( 1) C 7 - C 8 /421. BD*( 1) C 6 - H 14 2.02 1.14 0.043 18. BD ( 1) C 7 - C 8 /424. BD*( 1) C 7 - H 13 0.95 1.14 0.029 18. BD ( 1) C 7 - C 8 /425. BD*( 1) C 8 - C 9 2.86 1.26 0.054 18. BD ( 1) C 7 - C 8 /426. BD*( 1) C 8 - H 12 1.22 1.14 0.033 18. BD ( 1) C 7 - C 8 /427. BD*( 1) C 9 - N 10 5.72 1.14 0.072 19. BD ( 2) C 7 - C 8 /167. RY*( 3) C 6 1.40 0.81 0.033 19. BD ( 2) C 7 - C 8 /416. BD*( 2) C 4 - C 9 19.51 0.27 0.068 19. BD ( 2) C 7 - C 8 /418. BD*( 2) C 5 - C 6 20.15 0.28 0.068 20. BD ( 1) C 7 - H 13 /165. RY*( 1) C 6 1.42 1.77 0.045 20. BD ( 1) C 7 - H 13 /209. RY*( 1) C 8 1.67 1.92 0.051 20. BD ( 1) C 7 - H 13 /297. RY*( 1) H 12 0.55 1.82 0.028 20. BD ( 1) C 7 - H 13 /417. BD*( 1) C 5 - C 6 3.96 1.09 0.059 20. BD ( 1) C 7 - H 13 /420. BD*( 1) C 6 - C 7 0.51 1.07 0.021 20. BD ( 1) C 7 - H 13 /421. BD*( 1) C 6 - H 14 0.53 0.95 0.020 20. BD ( 1) C 7 - H 13 /422. BD*( 1) C 7 - C 8 0.61 1.09 0.023 20. BD ( 1) C 7 - H 13 /425. BD*( 1) C 8 - C 9 3.53 1.07 0.055 21. BD ( 1) C 8 - C 9 /122. RY*( 2) C 4 1.38 2.47 0.052 21. BD ( 1) C 8 - C 9 /187. RY*( 1) C 7 1.40 1.99 0.047 21. BD ( 1) C 8 - C 9 /188. RY*( 2) C 7 1.26 2.03 0.045 21. BD ( 1) C 8 - C 9 /253. RY*( 1) N 10 0.62 1.64 0.029 21. BD ( 1) C 8 - C 9 /412. BD*( 1) N 3 - C 4 1.16 1.12 0.032 21. BD ( 1) C 8 - C 9 /415. BD*( 1) C 4 - C 9 4.22 1.26 0.065 21. BD ( 1) C 8 - C 9 /422. BD*( 1) C 7 - C 8 2.55 1.29 0.051 21. BD ( 1) C 8 - C 9 /424. BD*( 1) C 7 - H 13 2.45 1.15 0.048 21. BD ( 1) C 8 - C 9 /426. BD*( 1) C 8 - H 12 1.00 1.14 0.030 21. BD ( 1) C 8 - C 9 /427. BD*( 1) C 9 - N 10 2.46 1.15 0.048 21. BD ( 1) C 8 - C 9 /428. BD*( 1) N 10 - N 11 1.02 1.24 0.032 22. BD ( 1) C 8 - H 12 /187. RY*( 1) C 7 1.36 1.80 0.044 22. BD ( 1) C 8 - H 12 /231. RY*( 1) C 9 0.80 1.92 0.035 22. BD ( 1) C 8 - H 12 /233. RY*( 3) C 9 0.66 2.14 0.034 22. BD ( 1) C 8 - H 12 /236. RY*( 6) C 9 0.54 3.33 0.038 22. BD ( 1) C 8 - H 12 /415. BD*( 1) C 4 - C 9 4.20 1.07 0.060 22. BD ( 1) C 8 - H 12 /420. BD*( 1) C 6 - C 7 3.78 1.07 0.057 22. BD ( 1) C 8 - H 12 /422. BD*( 1) C 7 - C 8 0.91 1.10 0.028 22. BD ( 1) C 8 - H 12 /425. BD*( 1) C 8 - C 9 0.69 1.08 0.024 23. BD ( 1) C 9 - N 10 /209. RY*( 1) C 8 0.70 2.20 0.035 23. BD ( 1) C 9 - N 10 /276. RY*( 2) N 11 2.50 1.74 0.059 23. BD ( 1) C 9 - N 10 /412. BD*( 1) N 3 - C 4 0.95 1.20 0.030 23. BD ( 1) C 9 - N 10 /413. BD*( 1) N 3 - N 11 1.08 1.07 0.031 23. BD ( 1) C 9 - N 10 /414. BD*( 1) C 4 - C 5 3.08 1.34 0.058 23. BD ( 1) C 9 - N 10 /415. BD*( 1) C 4 - C 9 1.05 1.34 0.034 23. BD ( 1) C 9 - N 10 /422. BD*( 1) C 7 - C 8 0.91 1.37 0.032 23. BD ( 1) C 9 - N 10 /425. BD*( 1) C 8 - C 9 2.32 1.35 0.050 24. BD ( 1) N 10 - N 11 /100. RY*( 2) N 3 0.95 2.25 0.042 24. BD ( 1) N 10 - N 11 /231. RY*( 1) C 9 0.70 2.36 0.036 24. BD ( 1) N 10 - N 11 /232. RY*( 2) C 9 2.89 2.44 0.075 24. BD ( 1) N 10 - N 11 /409. BD*( 1) C 2 - N 3 2.23 1.35 0.050 24. BD ( 1) N 10 - N 11 /425. BD*( 1) C 8 - C 9 3.39 1.52 0.064 25. BD ( 2) N 10 - N 11 /105. RY*( 7) N 3 0.84 1.79 0.035 25. BD ( 2) N 10 - N 11 /416. BD*( 2) C 4 - C 9 11.77 0.39 0.067 26. CR ( 1) C 1 /405. BD*( 1) C 1 - C 2 0.58 10.61 0.072 27. CR ( 1) C 2 / 57. RY*( 3) C 1 0.61 11.42 0.075 27. CR ( 1) C 2 / 63. RY*( 9) C 1 0.82 11.91 0.088 27. CR ( 1) C 2 /412. BD*( 1) N 3 - C 4 1.16 10.62 0.100 27. CR ( 1) C 2 /413. BD*( 1) N 3 - N 11 0.78 10.48 0.082 28. CR ( 1) N 3 / 78. RY*( 2) C 2 1.37 15.98 0.132 28. CR ( 1) N 3 /121. RY*( 1) C 4 0.87 15.57 0.104 28. CR ( 1) N 3 /122. RY*( 2) C 4 1.07 16.01 0.117 28. CR ( 1) N 3 /276. RY*( 2) N 11 0.91 15.20 0.105 28. CR ( 1) N 3 /414. BD*( 1) C 4 - C 5 0.89 14.80 0.103 29. CR ( 1) C 4 /144. RY*( 2) C 5 1.44 11.42 0.115 29. CR ( 1) C 4 /232. RY*( 2) C 9 2.37 11.56 0.148 29. CR ( 1) C 4 /409. BD*( 1) C 2 - N 3 1.31 10.47 0.107 29. CR ( 1) C 4 /415. BD*( 1) C 4 - C 9 1.08 10.63 0.096 29. CR ( 1) C 4 /425. BD*( 1) C 8 - C 9 0.88 10.64 0.087 30. CR ( 1) C 5 /122. RY*( 2) C 4 1.65 11.80 0.125 30. CR ( 1) C 5 /166. RY*( 2) C 6 1.54 11.32 0.118 30. CR ( 1) C 5 /312. RY*( 1) H 15 0.51 11.43 0.068 30. CR ( 1) C 5 /412. BD*( 1) N 3 - C 4 1.42 10.45 0.110 30. CR ( 1) C 5 /415. BD*( 1) C 4 - C 9 0.74 10.59 0.080 30. CR ( 1) C 5 /420. BD*( 1) C 6 - C 7 0.78 10.59 0.081 31. CR ( 1) C 6 /144. RY*( 2) C 5 1.05 11.38 0.098 31. CR ( 1) C 6 /145. RY*( 3) C 5 0.74 11.92 0.084 31. CR ( 1) C 6 /188. RY*( 2) C 7 1.45 11.35 0.115 31. CR ( 1) C 6 /414. BD*( 1) C 4 - C 5 0.64 10.59 0.074 31. CR ( 1) C 6 /422. BD*( 1) C 7 - C 8 0.71 10.62 0.078 32. CR ( 1) C 7 /166. RY*( 2) C 6 1.48 11.32 0.116 32. CR ( 1) C 7 /210. RY*( 2) C 8 1.27 11.11 0.106 32. CR ( 1) C 7 /417. BD*( 1) C 5 - C 6 0.74 10.61 0.079 32. CR ( 1) C 7 /425. BD*( 1) C 8 - C 9 0.60 10.60 0.071 33. CR ( 1) C 8 /188. RY*( 2) C 7 1.50 11.35 0.116 33. CR ( 1) C 8 /231. RY*( 1) C 9 0.83 11.43 0.087 33. CR ( 1) C 8 /233. RY*( 3) C 9 0.79 11.66 0.085 33. CR ( 1) C 8 /415. BD*( 1) C 4 - C 9 0.80 10.58 0.083 33. CR ( 1) C 8 /420. BD*( 1) C 6 - C 7 0.75 10.59 0.080 33. CR ( 1) C 8 /427. BD*( 1) C 9 - N 10 1.21 10.47 0.101 34. CR ( 1) C 9 /121. RY*( 1) C 4 1.63 11.39 0.122 34. CR ( 1) C 9 /210. RY*( 2) C 8 1.37 11.14 0.110 34. CR ( 1) C 9 /254. RY*( 2) N 10 0.59 10.90 0.072 34. CR ( 1) C 9 /414. BD*( 1) C 4 - C 5 1.03 10.62 0.094 34. CR ( 1) C 9 /415. BD*( 1) C 4 - C 9 0.80 10.61 0.083 34. CR ( 1) C 9 /422. BD*( 1) C 7 - C 8 0.51 10.65 0.066 35. CR ( 1) N 10 /231. RY*( 1) C 9 2.00 15.57 0.158 35. CR ( 1) N 10 /275. RY*( 1) N 11 1.34 15.24 0.128 35. CR ( 1) N 10 /425. BD*( 1) C 8 - C 9 0.82 14.74 0.098 36. CR ( 1) N 11 / 99. RY*( 1) N 3 0.54 15.19 0.081 36. CR ( 1) N 11 /253. RY*( 1) N 10 1.10 15.16 0.115 36. CR ( 1) N 11 /254. RY*( 2) N 10 0.98 15.06 0.108 36. CR ( 1) N 11 /409. BD*( 1) C 2 - N 3 0.57 14.62 0.083 36. CR ( 1) N 11 /412. BD*( 1) N 3 - C 4 0.67 14.64 0.089 36. CR ( 1) N 11 /427. BD*( 1) C 9 - N 10 0.90 14.67 0.104 37. CR ( 1) O 16 / 77. RY*( 1) C 2 6.37 20.07 0.320 38. CR ( 1) F 17 / 55. RY*( 1) C 1 0.60 25.82 0.112 38. CR ( 1) F 17 / 56. RY*( 2) C 1 1.73 25.73 0.189 38. CR ( 1) F 17 / 57. RY*( 3) C 1 0.71 25.67 0.121 39. CR ( 1) F 18 / 55. RY*( 1) C 1 0.65 25.82 0.116 39. CR ( 1) F 18 / 56. RY*( 2) C 1 1.69 25.73 0.187 39. CR ( 1) F 18 / 57. RY*( 3) C 1 0.71 25.67 0.121 40. CR ( 1) F 19 / 55. RY*( 1) C 1 2.23 25.82 0.215 40. CR ( 1) F 19 / 57. RY*( 3) C 1 0.86 25.66 0.133 41. LP ( 1) N 3 / 79. RY*( 3) C 2 1.84 1.80 0.058 41. LP ( 1) N 3 /124. RY*( 4) C 4 1.95 1.95 0.062 41. LP ( 1) N 3 /277. RY*( 3) N 11 0.96 0.98 0.031 41. LP ( 1) N 3 /278. RY*( 4) N 11 0.58 2.20 0.036 41. LP ( 1) N 3 /411. BD*( 2) C 2 - O 16 49.26 0.27 0.110 41. LP ( 1) N 3 /416. BD*( 2) C 4 - C 9 31.65 0.31 0.088 41. LP ( 1) N 3 /429. BD*( 2) N 10 - N 11 30.32 0.25 0.081 42. LP ( 1) N 10 /231. RY*( 1) C 9 2.73 1.80 0.064 42. LP ( 1) N 10 /275. RY*( 1) N 11 2.60 1.47 0.056 42. LP ( 1) N 10 /409. BD*( 1) C 2 - N 3 0.61 0.79 0.020 42. LP ( 1) N 10 /413. BD*( 1) N 3 - N 11 12.39 0.68 0.082 42. LP ( 1) N 10 /415. BD*( 1) C 4 - C 9 5.34 0.95 0.064 43. LP ( 1) N 11 / 99. RY*( 1) N 3 1.06 1.42 0.035 43. LP ( 1) N 11 /253. RY*( 1) N 10 2.54 1.39 0.054 43. LP ( 1) N 11 /412. BD*( 1) N 3 - C 4 5.82 0.88 0.064 43. LP ( 1) N 11 /427. BD*( 1) C 9 - N 10 6.95 0.91 0.071 44. LP ( 1) O 16 / 77. RY*( 1) C 2 16.38 1.92 0.158 44. LP ( 1) O 16 / 96. RY*( 20) C 2 1.47 3.34 0.063 44. LP ( 1) O 16 /405. BD*( 1) C 1 - C 2 0.97 0.98 0.028 44. LP ( 1) O 16 /409. BD*( 1) C 2 - N 3 1.01 1.11 0.030 45. LP ( 2) O 16 / 78. RY*( 2) C 2 1.19 2.02 0.045 45. LP ( 2) O 16 / 80. RY*( 4) C 2 0.72 2.24 0.037 45. LP ( 2) O 16 / 83. RY*( 7) C 2 0.52 2.09 0.031 45. LP ( 2) O 16 /405. BD*( 1) C 1 - C 2 27.30 0.55 0.110 45. LP ( 2) O 16 /409. BD*( 1) C 2 - N 3 28.25 0.67 0.125 46. LP ( 1) F 17 / 55. RY*( 1) C 1 1.80 2.46 0.060 46. LP ( 1) F 17 / 56. RY*( 2) C 1 5.18 2.36 0.099 46. LP ( 1) F 17 / 57. RY*( 3) C 1 2.08 2.30 0.062 46. LP ( 1) F 17 / 59. RY*( 5) C 1 0.84 3.13 0.046 47. LP ( 2) F 17 / 57. RY*( 3) C 1 0.74 1.65 0.032 47. LP ( 2) F 17 / 59. RY*( 5) C 1 0.57 2.48 0.034 47. LP ( 2) F 17 /405. BD*( 1) C 1 - C 2 7.40 0.70 0.065 47. LP ( 2) F 17 /407. BD*( 1) C 1 - F 18 2.47 0.67 0.037 47. LP ( 2) F 17 /408. BD*( 1) C 1 - F 19 6.63 0.68 0.060 47. LP ( 2) F 17 /411. BD*( 2) C 2 - O 16 1.01 0.42 0.019 48. LP ( 3) F 17 / 55. RY*( 1) C 1 1.04 1.81 0.039 48. LP ( 3) F 17 / 60. RY*( 6) C 1 0.60 2.72 0.037 48. LP ( 3) F 17 /407. BD*( 1) C 1 - F 18 13.03 0.66 0.084 48. LP ( 3) F 17 /408. BD*( 1) C 1 - F 19 8.53 0.67 0.068 49. LP ( 1) F 18 / 55. RY*( 1) C 1 1.94 2.46 0.062 49. LP ( 1) F 18 / 56. RY*( 2) C 1 5.04 2.36 0.098 49. LP ( 1) F 18 / 57. RY*( 3) C 1 2.08 2.30 0.062 49. LP ( 1) F 18 / 59. RY*( 5) C 1 0.84 3.13 0.046 50. LP ( 2) F 18 / 57. RY*( 3) C 1 0.74 1.65 0.032 50. LP ( 2) F 18 / 59. RY*( 5) C 1 0.57 2.48 0.034 50. LP ( 2) F 18 /405. BD*( 1) C 1 - C 2 7.41 0.70 0.065 50. LP ( 2) F 18 /406. BD*( 1) C 1 - F 17 2.47 0.67 0.037 50. LP ( 2) F 18 /408. BD*( 1) C 1 - F 19 6.63 0.68 0.060 50. LP ( 2) F 18 /411. BD*( 2) C 2 - O 16 1.01 0.42 0.019 51. LP ( 3) F 18 / 55. RY*( 1) C 1 1.01 1.81 0.039 51. LP ( 3) F 18 / 60. RY*( 6) C 1 0.60 2.72 0.037 51. LP ( 3) F 18 /406. BD*( 1) C 1 - F 17 13.03 0.66 0.084 51. LP ( 3) F 18 /408. BD*( 1) C 1 - F 19 8.53 0.67 0.068 52. LP ( 1) F 19 / 55. RY*( 1) C 1 7.57 2.45 0.122 52. LP ( 1) F 19 / 57. RY*( 3) C 1 3.12 2.30 0.076 52. LP ( 1) F 19 / 58. RY*( 4) C 1 0.98 2.51 0.044 52. LP ( 1) F 19 / 60. RY*( 6) C 1 0.70 3.36 0.043 53. LP ( 2) F 19 / 57. RY*( 3) C 1 0.81 1.65 0.033 53. LP ( 2) F 19 / 62. RY*( 8) C 1 0.71 3.30 0.044 53. LP ( 2) F 19 /405. BD*( 1) C 1 - C 2 7.61 0.69 0.066 53. LP ( 2) F 19 /406. BD*( 1) C 1 - F 17 4.60 0.66 0.050 53. LP ( 2) F 19 /407. BD*( 1) C 1 - F 18 4.60 0.66 0.050 53. LP ( 2) F 19 /409. BD*( 1) C 2 - N 3 0.74 0.82 0.022 54. LP ( 3) F 19 / 56. RY*( 2) C 1 1.66 1.71 0.048 54. LP ( 3) F 19 / 59. RY*( 5) C 1 0.83 2.48 0.041 54. LP ( 3) F 19 /406. BD*( 1) C 1 - F 17 11.32 0.66 0.078 54. LP ( 3) F 19 /407. BD*( 1) C 1 - F 18 11.31 0.66 0.078 405. BD*( 1) C 1 - C 2 / 58. RY*( 4) C 1 0.89 1.17 0.114 405. BD*( 1) C 1 - C 2 /409. BD*( 1) C 2 - N 3 0.67 0.13 0.025 405. BD*( 1) C 1 - C 2 /412. BD*( 1) N 3 - C 4 1.45 0.15 0.046 405. BD*( 1) C 1 - C 2 /413. BD*( 1) N 3 - N 11 14.28 0.02 0.046 411. BD*( 2) C 2 - O 16 / 81. RY*( 5) C 2 1.12 1.11 0.098 411. BD*( 2) C 2 - O 16 /318. RY*( 2) O 16 0.93 0.55 0.063 411. BD*( 2) C 2 - O 16 /406. BD*( 1) C 1 - F 17 2.22 0.25 0.054 411. BD*( 2) C 2 - O 16 /407. BD*( 1) C 1 - F 18 2.22 0.25 0.054 416. BD*( 2) C 4 - C 9 /101. RY*( 3) N 3 0.55 0.92 0.042 416. BD*( 2) C 4 - C 9 /128. RY*( 8) C 4 1.02 1.34 0.069 416. BD*( 2) C 4 - C 9 /146. RY*( 4) C 5 0.66 0.45 0.032 416. BD*( 2) C 4 - C 9 /212. RY*( 4) C 8 0.62 0.45 0.031 416. BD*( 2) C 4 - C 9 /237. RY*( 7) C 9 0.73 1.77 0.067 416. BD*( 2) C 4 - C 9 /257. RY*( 5) N 10 0.55 1.15 0.047 416. BD*( 2) C 4 - C 9 /418. BD*( 2) C 5 - C 6 239.86 0.01 0.082 416. BD*( 2) C 4 - C 9 /423. BD*( 2) C 7 - C 8 196.69 0.02 0.082 418. BD*( 2) C 5 - C 6 /146. RY*( 4) C 5 1.72 0.43 0.064 418. BD*( 2) C 5 - C 6 /167. RY*( 3) C 6 1.21 0.53 0.059 423. BD*( 2) C 7 - C 8 /189. RY*( 3) C 7 1.10 0.52 0.057 423. BD*( 2) C 7 - C 8 /212. RY*( 4) C 8 2.09 0.43 0.072 423. BD*( 2) C 7 - C 8 /225. RY*( 17) C 8 0.57 0.40 0.036 429. BD*( 2) N 10 - N 11 /255. RY*( 3) N 10 1.13 1.63 0.097 429. BD*( 2) N 10 - N 11 /277. RY*( 3) N 11 1.48 0.72 0.074 429. BD*( 2) N 10 - N 11 /278. RY*( 4) N 11 0.51 1.94 0.071 429. BD*( 2) N 10 - N 11 /416. BD*( 2) C 4 - C 9 36.62 0.05 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H4F3N3O) 1. BD ( 1) C 1 - C 2 1.98302 -0.71505 412(v),317(v),99(v),102(v) 410(g) 2. BD ( 1) C 1 - F 17 1.99487 -1.06064 411(v),410(v),407(g),56(g) 408(g) 3. BD ( 1) C 1 - F 18 1.99487 -1.06070 411(v),410(v),406(g),56(g) 408(g) 4. BD ( 1) C 1 - F 19 1.99570 -1.07042 409(v),55(g),406(g),407(g) 5. BD ( 1) C 2 - N 3 1.98977 -0.89593 412(g),410(g),428(v),121(v) 122(v),415(v) 6. BD ( 1) C 2 - O 16 1.99299 -1.14990 413(v),77(g),409(g),99(v) 7. BD ( 2) C 2 - O 16 1.98021 -0.44205 406(v),407(v) 8. BD ( 1) N 3 - C 4 1.98344 -0.86125 425(v),414(g),409(g),77(v) 405(v),415(g),417(v),427(v) 275(v),231(v),143(v) 9. BD ( 1) N 3 - N 11 1.98686 -0.85268 414(v),254(v),410(v),412(g) 80(v),121(v),425(r) 10. BD ( 1) C 4 - C 5 1.97240 -0.74855 415(g),412(g),417(g),421(v) 165(v),413(v),427(v),166(v) 419(g),231(v),104(v),102(v) 140(g),100(v) 11. BD ( 1) C 4 - C 9 1.96302 -0.72399 409(v),414(g),425(g),419(v) 426(v),144(v),209(v),143(v) 412(g),210(v),99(v),253(v) 102(v),256(v),413(v) 12. BD ( 2) C 4 - C 9 1.60152 -0.29655 429(v),423(v),418(v),146(v) 101(v),212(v),257(v) 13. BD ( 1) C 5 - C 6 1.97516 -0.73385 412(v),414(g),420(g),121(v) 424(v),188(v),419(g),187(v) 421(g) 14. BD ( 2) C 5 - C 6 1.68687 -0.28613 416(v),423(v),189(v),126(v) 15. BD ( 1) C 5 - H 15 1.97828 -0.55117 415(v),420(v),165(v),417(g) 122(v),121(v),127(v),414(g) 421(v) 16. BD ( 1) C 6 - C 7 1.97973 -0.72376 426(v),422(g),419(v),417(g) 210(v),144(v),143(v),424(g) 421(g),209(v) 17. BD ( 1) C 6 - H 14 1.97820 -0.54414 422(v),414(v),143(v),187(v) 424(v),417(g) 18. BD ( 1) C 7 - C 8 1.97680 -0.73474 427(v),425(g),232(v),420(g) 421(v),166(v),165(v),426(g) 424(g) 19. BD ( 2) C 7 - C 8 1.69441 -0.28565 416(v),418(v),167(v) 20. BD ( 1) C 7 - H 13 1.97902 -0.54362 417(v),425(v),209(v),165(v) 422(g),297(r),421(v),420(g) 21. BD ( 1) C 8 - C 9 1.97614 -0.74083 415(g),422(g),427(g),424(v) 187(v),122(v),188(v),412(v) 428(v),426(g),253(v) 22. BD ( 1) C 8 - H 12 1.97796 -0.55104 415(v),420(v),187(v),422(g) 231(v),425(g),233(v),236(v) 23. BD ( 1) C 9 - N 10 1.98255 -0.82047 414(v),276(v),425(g),413(v) 415(g),412(v),422(v),209(v) 24. BD ( 1) N 10 - N 11 1.98648 -0.99342 425(v),232(v),409(v),100(v) 231(v) 25. BD ( 2) N 10 - N 11 1.92611 -0.40307 416(v),105(v) 26. CR ( 1) C 1 1.99950 -10.37806 405(g) 27. CR ( 1) C 2 1.99930 -10.23297 412(v),63(v),413(v),57(v) 28. CR ( 1) N 3 1.99916 -14.27881 78(v),122(v),276(v),414(v) 121(v) 29. CR ( 1) C 4 1.99889 -10.11088 232(v),144(v),409(v),415(g) 425(v) 30. CR ( 1) C 5 1.99905 -10.06772 122(v),166(v),412(v),420(v) 415(v),312(v) 31. CR ( 1) C 6 1.99919 -10.06916 188(v),144(v),145(v),422(v) 414(v) 32. CR ( 1) C 7 1.99918 -10.06513 166(v),210(v),417(v),425(v) 33. CR ( 1) C 8 1.99904 -10.06591 188(v),427(v),231(v),415(v) 233(v),420(v) 34. CR ( 1) C 9 1.99888 -10.09553 121(v),210(v),414(v),415(g) 254(v),422(v) 35. CR ( 1) N 10 1.99945 -14.20726 231(v),275(v),425(v) 36. CR ( 1) N 11 1.99957 -14.25890 253(v),254(v),427(v),412(v) 409(v),99(v) 37. CR ( 1) O 16 1.99974 -18.90022 77(v) 38. CR ( 1) F 17 1.99991 -24.47643 56(v),57(v),55(v) 39. CR ( 1) F 18 1.99991 -24.47645 56(v),57(v),55(v) 40. CR ( 1) F 19 1.99991 -24.47213 55(v),57(v) 41. LP ( 1) N 3 1.55438 -0.32156 411(v),429(v),416(v),124(v) 79(v),277(v),278(v) 42. LP ( 1) N 10 1.92116 -0.43189 413(v),415(v),231(v),275(v) 409(r) 43. LP ( 1) N 11 1.95610 -0.49685 427(v),412(v),253(v),99(v) 44. LP ( 1) O 16 1.98241 -0.75152 77(v),96(v),409(v),405(v) 45. LP ( 2) O 16 1.85164 -0.31827 409(v),405(v),78(v),80(v) 83(v) 46. LP ( 1) F 17 1.99109 -1.11497 56(v),57(v),55(v),59(v) 47. LP ( 2) F 17 1.94660 -0.46540 405(v),408(v),407(v),411(r) 57(v),59(v) 48. LP ( 3) F 17 1.93639 -0.46307 407(v),408(v),55(v),60(v) 49. LP ( 1) F 18 1.99109 -1.11497 56(v),57(v),55(v),59(v) 50. LP ( 2) F 18 1.94659 -0.46542 405(v),408(v),406(v),411(r) 57(v),59(v) 51. LP ( 3) F 18 1.93639 -0.46310 406(v),408(v),55(v),60(v) 52. LP ( 1) F 19 1.99137 -1.10788 55(v),57(v),58(v),60(v) 53. LP ( 2) F 19 1.94595 -0.46202 405(v),407(v),406(v),57(v) 409(r),62(v) 54. LP ( 3) F 19 1.93569 -0.46233 406(v),407(v),56(v),59(v) 55. RY*( 1) C 1 0.01250 1.34649 56. RY*( 2) C 1 0.01243 1.24986 57. RY*( 3) C 1 0.00924 1.18886 58. RY*( 4) C 1 0.00388 1.39766 59. RY*( 5) C 1 0.00378 2.01350 60. RY*( 6) C 1 0.00377 2.25419 61. RY*( 7) C 1 0.00209 2.41065 62. RY*( 8) C 1 0.00176 2.83783 63. RY*( 9) C 1 0.00049 1.67608 64. RY*( 10) C 1 0.00014 1.08769 65. RY*( 11) C 1 0.00006 4.12831 66. RY*( 12) C 1 0.00004 1.11241 67. RY*( 13) C 1 0.00003 2.22447 68. RY*( 14) C 1 0.00003 2.12796 69. RY*( 15) C 1 0.00001 1.17015 70. RY*( 16) C 1 0.00000 3.09816 71. RY*( 17) C 1 0.00000 1.55253 72. RY*( 18) C 1 0.00000 2.43042 73. RY*( 19) C 1 0.00000 19.47117 74. RY*( 20) C 1 0.00000 3.19631 75. RY*( 21) C 1 0.00000 2.98142 76. RY*( 22) C 1 0.00001 3.08098 77. RY*( 1) C 2 0.01469 1.16707 78. RY*( 2) C 2 0.00503 1.70600 79. RY*( 3) C 2 0.00269 1.47552 80. RY*( 4) C 2 0.00248 1.91710 81. RY*( 5) C 2 0.00230 1.06029 82. RY*( 6) C 2 0.00150 1.61384 83. RY*( 7) C 2 0.00087 1.77204 84. RY*( 8) C 2 0.00060 1.43507 85. RY*( 9) C 2 0.00046 1.09355 86. RY*( 10) C 2 0.00035 3.17073 87. RY*( 11) C 2 0.00021 3.14730 88. RY*( 12) C 2 0.00019 2.02031 89. RY*( 13) C 2 0.00011 1.50907 90. RY*( 14) C 2 0.00007 2.66317 91. RY*( 15) C 2 0.00006 1.46082 92. RY*( 16) C 2 0.00003 1.19957 93. RY*( 17) C 2 0.00003 6.73930 94. RY*( 18) C 2 0.00001 14.12523 95. RY*( 19) C 2 0.00001 3.20450 96. RY*( 20) C 2 0.00001 2.59142 97. RY*( 21) C 2 0.00000 2.97326 98. RY*( 22) C 2 0.00001 3.25463 99. RY*( 1) N 3 0.00820 0.92758 100. RY*( 2) N 3 0.00236 1.26136 101. RY*( 3) N 3 0.00201 0.90905 102. RY*( 4) N 3 0.00190 1.60789 103. RY*( 5) N 3 0.00172 1.29882 104. RY*( 6) N 3 0.00110 1.77715 105. RY*( 7) N 3 0.00103 1.38595 106. RY*( 8) N 3 0.00077 1.62718 107. RY*( 9) N 3 0.00047 0.65884 108. RY*( 10) N 3 0.00036 2.51297 109. RY*( 11) N 3 0.00030 1.93290 110. RY*( 12) N 3 0.00022 2.67896 111. RY*( 13) N 3 0.00008 3.21203 112. RY*( 14) N 3 0.00004 3.81346 113. RY*( 15) N 3 0.00005 3.25155 114. RY*( 16) N 3 0.00005 4.13020 115. RY*( 17) N 3 0.00004 4.29436 116. RY*( 18) N 3 0.00001 4.53076 117. RY*( 19) N 3 0.00000 35.07231 118. RY*( 20) N 3 0.00000 3.87371 119. RY*( 21) N 3 0.00001 3.47201 120. RY*( 22) N 3 0.00000 4.93647 121. RY*( 1) C 4 0.00598 1.29079 122. RY*( 2) C 4 0.00394 1.72791 123. RY*( 3) C 4 0.00148 1.62307 124. RY*( 4) C 4 0.00122 1.62904 125. RY*( 5) C 4 0.00074 2.06806 126. RY*( 6) C 4 0.00061 1.94518 127. RY*( 7) C 4 0.00054 3.01092 128. RY*( 8) C 4 0.00043 1.32307 129. RY*( 9) C 4 0.00025 2.42469 130. RY*( 10) C 4 0.00018 2.79204 131. RY*( 11) C 4 0.00014 2.13283 132. RY*( 12) C 4 0.00012 2.77225 133. RY*( 13) C 4 0.00011 3.87258 134. RY*( 14) C 4 0.00006 2.22507 135. RY*( 15) C 4 0.00005 3.64392 136. RY*( 16) C 4 0.00005 0.65656 137. RY*( 17) C 4 0.00003 1.67264 138. RY*( 18) C 4 0.00002 2.39226 139. RY*( 19) C 4 0.00002 1.56088 140. RY*( 20) C 4 0.00001 17.85797 141. RY*( 21) C 4 0.00000 2.76605 142. RY*( 22) C 4 0.00000 3.34371 143. RY*( 1) C 5 0.00518 1.36670 144. RY*( 2) C 5 0.00309 1.31395 145. RY*( 3) C 5 0.00101 1.84746 146. RY*( 4) C 5 0.00084 0.43191 147. RY*( 5) C 5 0.00041 2.17773 148. RY*( 6) C 5 0.00036 2.55894 149. RY*( 7) C 5 0.00031 1.80350 150. RY*( 8) C 5 0.00016 1.56094 151. RY*( 9) C 5 0.00012 1.64304 152. RY*( 10) C 5 0.00009 0.56415 153. RY*( 11) C 5 0.00008 2.78747 154. RY*( 12) C 5 0.00005 1.61241 155. RY*( 13) C 5 0.00003 3.15462 156. RY*( 14) C 5 0.00003 2.84174 157. RY*( 15) C 5 0.00002 2.98430 158. RY*( 16) C 5 0.00001 1.56139 159. RY*( 17) C 5 0.00001 1.63979 160. RY*( 18) C 5 0.00000 2.82923 161. RY*( 19) C 5 0.00000 18.69379 162. RY*( 20) C 5 0.00000 2.77631 163. RY*( 21) C 5 0.00001 2.87950 164. RY*( 22) C 5 0.00000 3.42426 165. RY*( 1) C 6 0.00609 1.22553 166. RY*( 2) C 6 0.00214 1.25341 167. RY*( 3) C 6 0.00070 0.52493 168. RY*( 4) C 6 0.00068 1.42176 169. RY*( 5) C 6 0.00062 2.06171 170. RY*( 6) C 6 0.00040 2.74929 171. RY*( 7) C 6 0.00018 2.34074 172. RY*( 8) C 6 0.00013 1.79957 173. RY*( 9) C 6 0.00006 2.49319 174. RY*( 10) C 6 0.00006 1.59374 175. RY*( 11) C 6 0.00004 2.80625 176. RY*( 12) C 6 0.00002 3.77174 177. RY*( 13) C 6 0.00002 1.30273 178. RY*( 14) C 6 0.00000 18.56833 179. RY*( 15) C 6 0.00001 2.67928 180. RY*( 16) C 6 0.00001 0.34110 181. RY*( 17) C 6 0.00000 1.71606 182. RY*( 18) C 6 0.00000 2.78004 183. RY*( 19) C 6 0.00001 1.82723 184. RY*( 20) C 6 0.00000 2.77107 185. RY*( 21) C 6 0.00001 2.39618 186. RY*( 22) C 6 0.00000 3.45622 187. RY*( 1) C 7 0.00619 1.24923 188. RY*( 2) C 7 0.00226 1.28530 189. RY*( 3) C 7 0.00081 0.51767 190. RY*( 4) C 7 0.00068 1.44342 191. RY*( 5) C 7 0.00064 1.98778 192. RY*( 6) C 7 0.00034 2.83568 193. RY*( 7) C 7 0.00023 2.02095 194. RY*( 8) C 7 0.00012 1.43438 195. RY*( 9) C 7 0.00006 2.48445 196. RY*( 10) C 7 0.00005 3.06022 197. RY*( 11) C 7 0.00004 2.37611 198. RY*( 12) C 7 0.00001 1.18201 199. RY*( 13) C 7 0.00001 2.90903 200. RY*( 14) C 7 0.00001 2.33229 201. RY*( 15) C 7 0.00000 18.51691 202. RY*( 16) C 7 0.00000 3.02446 203. RY*( 17) C 7 0.00001 2.12003 204. RY*( 18) C 7 0.00000 1.47104 205. RY*( 19) C 7 0.00000 2.78029 206. RY*( 20) C 7 0.00001 2.93490 207. RY*( 21) C 7 0.00000 0.37116 208. RY*( 22) C 7 0.00000 3.48246 209. RY*( 1) C 8 0.00577 1.37525 210. RY*( 2) C 8 0.00252 1.04359 211. RY*( 3) C 8 0.00074 2.32105 212. RY*( 4) C 8 0.00073 0.43287 213. RY*( 5) C 8 0.00042 2.50498 214. RY*( 6) C 8 0.00042 1.26776 215. RY*( 7) C 8 0.00022 2.34649 216. RY*( 8) C 8 0.00016 1.98482 217. RY*( 9) C 8 0.00010 2.77218 218. RY*( 10) C 8 0.00008 0.97331 219. RY*( 11) C 8 0.00005 1.34304 220. RY*( 12) C 8 0.00004 3.49917 221. RY*( 13) C 8 0.00003 1.25700 222. RY*( 14) C 8 0.00001 2.27303 223. RY*( 15) C 8 0.00000 18.19704 224. RY*( 16) C 8 0.00001 2.31320 225. RY*( 17) C 8 0.00001 0.40056 226. RY*( 18) C 8 0.00001 2.83333 227. RY*( 19) C 8 0.00001 3.79069 228. RY*( 20) C 8 0.00000 2.81904 229. RY*( 21) C 8 0.00001 2.83732 230. RY*( 22) C 8 0.00000 3.52537 231. RY*( 1) C 9 0.00716 1.36767 232. RY*( 2) C 9 0.00518 1.44865 233. RY*( 3) C 9 0.00236 1.59349 234. RY*( 4) C 9 0.00094 1.82532 235. RY*( 5) C 9 0.00084 1.57729 236. RY*( 6) C 9 0.00064 2.78323 237. RY*( 7) C 9 0.00057 1.75444 238. RY*( 8) C 9 0.00030 1.45388 239. RY*( 9) C 9 0.00023 2.32519 240. RY*( 10) C 9 0.00012 2.19595 241. RY*( 11) C 9 0.00010 2.73566 242. RY*( 12) C 9 0.00006 2.56635 243. RY*( 13) C 9 0.00007 2.74681 244. RY*( 14) C 9 0.00004 2.05299 245. RY*( 15) C 9 0.00004 1.59298 246. RY*( 16) C 9 0.00003 3.12329 247. RY*( 17) C 9 0.00003 3.77863 248. RY*( 18) C 9 0.00003 1.06068 249. RY*( 19) C 9 0.00000 2.69391 250. RY*( 20) C 9 0.00000 17.51545 251. RY*( 21) C 9 0.00000 1.68960 252. RY*( 22) C 9 0.00001 3.51378 253. RY*( 1) N 10 0.00528 0.89673 254. RY*( 2) N 10 0.00222 0.80335 255. RY*( 3) N 10 0.00067 1.56639 256. RY*( 4) N 10 0.00065 1.90775 257. RY*( 5) N 10 0.00058 1.13560 258. RY*( 6) N 10 0.00022 2.34868 259. RY*( 7) N 10 0.00019 1.50796 260. RY*( 8) N 10 0.00013 2.02574 261. RY*( 9) N 10 0.00012 1.48997 262. RY*( 10) N 10 0.00007 1.64752 263. RY*( 11) N 10 0.00003 3.79369 264. RY*( 12) N 10 0.00004 1.87295 265. RY*( 13) N 10 0.00003 1.22493 266. RY*( 14) N 10 0.00002 0.80851 267. RY*( 15) N 10 0.00001 4.31876 268. RY*( 16) N 10 0.00000 3.86489 269. RY*( 17) N 10 0.00000 3.83355 270. RY*( 18) N 10 0.00000 4.75311 271. RY*( 19) N 10 0.00000 34.97656 272. RY*( 20) N 10 0.00001 4.54724 273. RY*( 21) N 10 0.00001 4.06862 274. RY*( 22) N 10 0.00000 4.85289 275. RY*( 1) N 11 0.00532 1.03430 276. RY*( 2) N 11 0.00225 0.91819 277. RY*( 3) N 11 0.00166 0.65648 278. RY*( 4) N 11 0.00097 1.87647 279. RY*( 5) N 11 0.00074 1.63821 280. RY*( 6) N 11 0.00049 1.85155 281. RY*( 7) N 11 0.00025 1.34828 282. RY*( 8) N 11 0.00013 1.76711 283. RY*( 9) N 11 0.00011 0.77915 284. RY*( 10) N 11 0.00008 1.66813 285. RY*( 11) N 11 0.00006 1.44510 286. RY*( 12) N 11 0.00006 2.74626 287. RY*( 13) N 11 0.00006 2.49872 288. RY*( 14) N 11 0.00003 3.33758 289. RY*( 15) N 11 0.00002 4.69743 290. RY*( 16) N 11 0.00000 4.48579 291. RY*( 17) N 11 0.00000 4.27402 292. RY*( 18) N 11 0.00001 4.29716 293. RY*( 19) N 11 0.00000 33.91759 294. RY*( 20) N 11 0.00001 3.95860 295. RY*( 21) N 11 0.00000 3.79660 296. RY*( 22) N 11 0.00000 4.82768 297. RY*( 1) H 12 0.00087 1.27416 298. RY*( 2) H 12 0.00020 1.94187 299. RY*( 3) H 12 0.00018 1.96886 300. RY*( 4) H 12 0.00004 2.62605 301. RY*( 5) H 12 0.00004 2.57026 302. RY*( 1) H 13 0.00047 1.15140 303. RY*( 2) H 13 0.00021 1.89013 304. RY*( 3) H 13 0.00017 2.12404 305. RY*( 4) H 13 0.00005 2.54223 306. RY*( 5) H 13 0.00003 2.61110 307. RY*( 1) H 14 0.00042 1.20284 308. RY*( 2) H 14 0.00020 1.88455 309. RY*( 3) H 14 0.00016 2.13524 310. RY*( 4) H 14 0.00004 2.57862 311. RY*( 5) H 14 0.00004 2.57492 312. RY*( 1) H 15 0.00097 1.36251 313. RY*( 2) H 15 0.00021 1.95901 314. RY*( 3) H 15 0.00019 1.87191 315. RY*( 4) H 15 0.00004 2.64296 316. RY*( 5) H 15 0.00005 2.60994 317. RY*( 1) O 16 0.00336 1.28404 318. RY*( 2) O 16 0.00119 0.49977 319. RY*( 3) O 16 0.00101 1.71879 320. RY*( 4) O 16 0.00030 1.27230 321. RY*( 5) O 16 0.00026 1.13087 322. RY*( 6) O 16 0.00012 1.64628 323. RY*( 7) O 16 0.00009 1.51085 324. RY*( 8) O 16 0.00008 1.42302 325. RY*( 9) O 16 0.00009 1.91494 326. RY*( 10) O 16 0.00005 2.85999 327. RY*( 11) O 16 0.00003 2.12160 328. RY*( 12) O 16 0.00002 2.38659 329. RY*( 13) O 16 0.00001 4.34233 330. RY*( 14) O 16 0.00000 6.00172 331. RY*( 15) O 16 0.00001 1.53523 332. RY*( 16) O 16 0.00000 6.61971 333. RY*( 17) O 16 0.00000 49.39875 334. RY*( 18) O 16 0.00000 6.18539 335. RY*( 19) O 16 0.00001 4.68506 336. RY*( 20) O 16 0.00000 6.86263 337. RY*( 21) O 16 0.00000 4.89866 338. RY*( 22) O 16 0.00000 6.71239 339. RY*( 1) F 17 0.00132 0.81104 340. RY*( 2) F 17 0.00075 1.27842 341. RY*( 3) F 17 0.00063 0.85333 342. RY*( 4) F 17 0.00024 1.69521 343. RY*( 5) F 17 0.00011 2.64154 344. RY*( 6) F 17 0.00011 2.09636 345. RY*( 7) F 17 0.00008 2.43393 346. RY*( 8) F 17 0.00004 1.53974 347. RY*( 9) F 17 0.00004 1.95615 348. RY*( 10) F 17 0.00002 3.02445 349. RY*( 11) F 17 0.00001 2.20224 350. RY*( 12) F 17 0.00002 2.25185 351. RY*( 13) F 17 0.00000 6.09865 352. RY*( 14) F 17 0.00000 8.37294 353. RY*( 15) F 17 0.00000 66.55981 354. RY*( 16) F 17 0.00000 8.81681 355. RY*( 17) F 17 0.00000 6.24124 356. RY*( 18) F 17 0.00000 8.96484 357. RY*( 19) F 17 0.00001 2.15893 358. RY*( 20) F 17 0.00000 8.61289 359. RY*( 21) F 17 0.00000 6.01720 360. RY*( 22) F 17 0.00000 8.18309 361. RY*( 1) F 18 0.00132 0.81123 362. RY*( 2) F 18 0.00075 1.27784 363. RY*( 3) F 18 0.00063 0.85389 364. RY*( 4) F 18 0.00024 1.69525 365. RY*( 5) F 18 0.00011 2.64229 366. RY*( 6) F 18 0.00011 2.09567 367. RY*( 7) F 18 0.00008 2.43393 368. RY*( 8) F 18 0.00004 1.53972 369. RY*( 9) F 18 0.00004 1.95571 370. RY*( 10) F 18 0.00002 3.02425 371. RY*( 11) F 18 0.00001 2.20279 372. RY*( 12) F 18 0.00002 2.25147 373. RY*( 13) F 18 0.00000 6.09870 374. RY*( 14) F 18 0.00000 8.37291 375. RY*( 15) F 18 0.00000 66.55979 376. RY*( 16) F 18 0.00000 8.81538 377. RY*( 17) F 18 0.00000 6.24131 378. RY*( 18) F 18 0.00000 8.96448 379. RY*( 19) F 18 0.00001 2.15905 380. RY*( 20) F 18 0.00000 8.61285 381. RY*( 21) F 18 0.00000 6.01707 382. RY*( 22) F 18 0.00000 8.18453 383. RY*( 1) F 19 0.00200 0.69076 384. RY*( 2) F 19 0.00096 1.10050 385. RY*( 3) F 19 0.00066 0.59012 386. RY*( 4) F 19 0.00047 2.72655 387. RY*( 5) F 19 0.00021 1.05783 388. RY*( 6) F 19 0.00012 2.14405 389. RY*( 7) F 19 0.00008 2.73707 390. RY*( 8) F 19 0.00006 2.39605 391. RY*( 9) F 19 0.00006 2.36248 392. RY*( 10) F 19 0.00002 2.37192 393. RY*( 11) F 19 0.00002 1.90558 394. RY*( 12) F 19 0.00000 5.95602 395. RY*( 13) F 19 0.00000 6.07882 396. RY*( 14) F 19 0.00000 9.05596 397. RY*( 15) F 19 0.00000 6.03157 398. RY*( 16) F 19 0.00000 9.02712 399. RY*( 17) F 19 0.00000 66.42582 400. RY*( 18) F 19 0.00000 8.46397 401. RY*( 19) F 19 0.00000 2.19626 402. RY*( 20) F 19 0.00000 7.66677 403. RY*( 21) F 19 0.00000 2.53302 404. RY*( 22) F 19 0.00000 9.01188 405. BD*( 1) C 1 - C 2 0.12259 0.23145 413(v),412(v),408(g),58(g) 406. BD*( 1) C 1 - F 17 0.09254 0.19968 407. BD*( 1) C 1 - F 18 0.09254 0.19970 408. BD*( 1) C 1 - F 19 0.08411 0.21073 409. BD*( 1) C 2 - N 3 0.08636 0.35653 410. BD*( 1) C 2 - O 16 0.00806 0.56593 411. BD*( 2) C 2 - O 16 0.20519 -0.04811 406(v),407(v),81(g),318(g) 412. BD*( 1) N 3 - C 4 0.04444 0.38254 413. BD*( 1) N 3 - N 11 0.07120 0.24908 414. BD*( 1) C 4 - C 5 0.02082 0.52345 415. BD*( 1) C 4 - C 9 0.03683 0.51780 416. BD*( 2) C 4 - C 9 0.45606 -0.01411 418(v),423(v),429(v),128(g) 237(g),146(v),212(v),101(v) 257(v) 417. BD*( 1) C 5 - C 6 0.01475 0.54513 418. BD*( 2) C 5 - C 6 0.28910 -0.00092 423(v),416(v),146(g),167(g) 419. BD*( 1) C 5 - H 15 0.01373 0.41433 420. BD*( 1) C 6 - C 7 0.01553 0.52174 421. BD*( 1) C 6 - H 14 0.01259 0.40958 422. BD*( 1) C 7 - C 8 0.01307 0.54984 423. BD*( 2) C 7 - C 8 0.27729 0.00146 418(v),416(v),212(g),189(g) 225(g) 424. BD*( 1) C 7 - H 13 0.01302 0.40971 425. BD*( 1) C 8 - C 9 0.02059 0.53025 426. BD*( 1) C 8 - H 12 0.01351 0.40352 427. BD*( 1) C 9 - N 10 0.03508 0.40902 428. BD*( 1) N 10 - N 11 0.00670 0.49879 429. BD*( 2) N 10 - N 11 0.31193 -0.06829 416(v),277(g),255(g),278(g) ------------------------------- Total Lewis 105.41393 ( 97.6055%) Valence non-Lewis 2.35763 ( 2.1830%) Rydberg non-Lewis 0.22844 ( 0.2115%) ------------------------------- Total unit 1 108.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C8H4F3N3O1\KDEGLOPPER\07- Nov-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H4 ON3F3 (trifluoromethyl)benzotriazole conformer 2\\0,1\C\C,1,1.55923790 3\N,2,1.386301849,1,116.2702031\C,3,1.385443364,2,128.1716972,1,-179.9 225204,0\C,4,1.392277829,3,134.2776445,2,-0.03936387,0\C,5,1.387805882 ,4,115.9996061,3,-179.9899566,0\C,6,1.406620665,5,122.2469731,4,0.0041 183,0\C,7,1.384442651,6,121.2641123,5,0.00074796,0\C,8,1.393034729,7,1 16.9103138,6,-0.00160587,0\N,9,1.391392128,8,129.8179524,7,179.9886779 ,0\N,10,1.264854573,9,109.9145038,8,179.9875369,0\H,8,1.082031023,7,12 2.2345363,6,179.9965671,0\H,7,1.082708626,6,119.0676959,5,179.9978752, 0\H,6,1.083117809,5,118.8328281,4,179.999543,0\H,5,1.079509858,6,122.2 112143,7,-179.99381,0\O,2,1.200539015,3,122.6634007,4,0.07597079,0\F,1 ,1.339703975,2,111.3109963,3,-60.91301552,0\F,1,1.339674144,2,111.3103 428,3,60.91323358,0\F,1,1.331792741,2,108.6421294,3,-179.9994332,0\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-846.4886856\RMSD=7.109e-09\Dipole =0.2593549,-0.0016932,1.7194633\Quadrupole=-4.2403604,-1.4573085,5.697 6689,-0.0031013,3.403047,-0.0059589\PG=C01 [X(C8H4F3N3O1)]\\@ The archive entry for this job was punched. QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 15 minutes 53.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.1 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 7 12:20:10 2025.