Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384809/Gau-37442.inp" -scrdir="/scratch/webmo-1704971/384809/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 37444. 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 3-May-2026 ****************************************** %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; ------------------------------------------- C6H7O2N2(+1) para-nitration arenium aniline ------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 N 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 3 A11 4 D10 0 N 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 O 14 B15 1 A14 2 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.48275 B2 1.34162 B3 1.44157 B4 1.44157 B5 1.48275 B6 1.08234 B7 1.08362 B8 1.31456 B9 1.01243 B10 1.01243 B11 1.08362 B12 1.08234 B13 1.57335 B14 1.20949 B15 1.20949 B16 1.10237 A1 121.5693 A2 120.21913 A3 120.15343 A4 115.84726 A5 117.32623 A6 120.796 A7 119.91516 A8 121.5884 A9 121.5884 A10 118.96999 A11 121.09061 A12 111.38415 A13 115.93814 A14 115.93814 A15 108.15516 D1 -3.39795 D2 -0.90752 D3 7.26491 D4 174.07547 D5 -178.01945 D6 -179.44044 D7 179.04347 D8 -0.50702 D9 177.70082 D10 177.99262 D11 135.93235 D12 25.63736 D13 -156.64463 D14 -114.28376 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 1.482751 3 6 0 1.143066 0.000000 2.185126 4 6 0 2.412239 -0.073831 1.505523 5 6 0 2.459395 -0.167806 0.067797 6 6 0 1.323703 -0.168746 -0.646440 7 1 0 1.341085 -0.271016 -1.723797 8 1 0 3.422166 -0.260198 -0.420840 9 7 0 3.528220 -0.084528 2.200169 10 1 0 4.432598 -0.150133 1.749825 11 1 0 3.523983 -0.034303 3.211342 12 1 0 1.128733 0.032170 3.268173 13 1 0 -0.961294 0.022493 1.979606 14 7 0 -1.052654 -1.018941 -0.573673 15 8 0 -1.990810 -1.272091 0.146504 16 8 0 -0.845111 -1.418145 -1.696365 17 1 0 -0.430788 0.954811 -0.343490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482751 0.000000 3 C 2.466045 1.341615 0.000000 4 C 2.844459 2.413476 1.441565 0.000000 5 C 2.466045 2.842336 2.498792 1.441565 0.000000 6 C 1.482751 2.512792 2.842336 2.413476 1.341615 7 H 2.200780 3.486245 3.923307 3.408043 2.114493 8 H 3.457749 3.924612 3.471751 2.183016 1.083619 9 N 4.158873 3.601412 2.386699 1.314558 2.386699 10 H 4.767846 4.443174 3.321603 2.036506 2.592886 11 H 4.767846 3.925259 2.592886 2.036506 3.321603 12 H 3.457749 2.112535 1.083619 2.183016 3.471751 13 H 2.200780 1.082339 2.114493 3.408043 3.923307 14 N 1.573347 2.524916 3.670204 4.149912 3.670204 15 O 2.367066 2.714240 3.949098 4.761260 4.585843 16 O 2.367066 3.582196 4.585843 4.761260 3.949098 17 H 1.102373 2.105326 3.127712 3.543974 3.127712 6 7 8 9 10 6 C 0.000000 7 H 1.082339 0.000000 8 H 2.112535 2.455344 0.000000 9 N 3.601412 4.496203 2.629029 0.000000 10 H 3.925259 4.651679 2.396846 1.012429 0.000000 11 H 4.443174 5.401544 3.640624 1.012429 1.724828 12 H 3.924612 5.005674 4.353634 2.629029 3.640624 13 H 3.486245 4.370616 5.005674 4.496203 5.401544 14 N 2.524916 2.759015 4.541262 5.436150 6.020088 15 O 3.582196 3.949898 5.535893 6.007290 6.714879 16 O 2.714240 2.469031 4.601897 6.007290 6.429486 17 H 2.105326 2.558794 4.040728 4.819146 5.408825 11 12 13 14 15 11 H 0.000000 12 H 2.396846 0.000000 13 H 4.651679 2.455344 0.000000 14 N 6.020088 4.541262 2.759015 0.000000 15 O 6.429486 4.601897 2.469031 1.209494 0.000000 16 O 6.714879 5.535893 3.949898 1.209494 2.174884 17 H 5.408825 4.040728 2.558794 2.082162 2.762762 16 17 16 O 0.000000 17 H 2.762762 0.000000 Stoichiometry C6H7N2O2(1+) Framework group CS[SG(C2HN2),X(C4H6O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431607 0.842564 -0.000000 2 6 0 0.346768 0.059734 1.256396 3 6 0 0.346768 -1.281863 1.249396 4 6 0 0.356610 -2.000906 0.000000 5 6 0 0.346768 -1.281863 -1.249396 6 6 0 0.346768 0.059734 -1.256396 7 1 0 0.306984 0.613807 -2.185308 8 1 0 0.316392 -1.841504 -2.176817 9 7 0 0.345428 -3.315416 0.000000 10 1 0 0.337534 -3.845692 -0.862414 11 1 0 0.337534 -3.845692 0.862414 12 1 0 0.316392 -1.841504 2.176817 13 1 0 0.306984 0.613807 2.185308 14 7 0 -0.589219 2.039784 -0.000000 15 8 0 -0.915988 2.456398 1.087442 16 8 0 -0.915988 2.456398 -1.087442 17 1 0 1.388770 1.389433 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3365379 0.8631620 0.7201833 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 9 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.6293480000D+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 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 194 symmetry adapted cartesian basis functions of A' symmetry. There are 138 symmetry adapted cartesian basis functions of A" symmetry. There are 180 symmetry adapted basis functions of A' symmetry. There are 132 symmetry adapted basis functions of A" symmetry. 312 basis functions, 476 primitive gaussians, 332 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 510.1460343750 Hartrees. NAtoms= 17 NActive= 17 NUniq= 11 SFac= 2.39D+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= 312 RedAO= T EigKep= 1.92D-06 NBF= 180 132 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 180 132 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -492.583404369 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.32334 -19.32332 -14.71519 -14.57669 -10.47181 Alpha occ. eigenvalues -- -10.42713 -10.39902 -10.39901 -10.38620 -10.38620 Alpha occ. eigenvalues -- -1.40187 -1.23490 -1.18020 -1.06807 -0.97504 Alpha occ. eigenvalues -- -0.97451 -0.87336 -0.83562 -0.79800 -0.75678 Alpha occ. eigenvalues -- -0.74841 -0.72717 -0.71721 -0.67754 -0.67098 Alpha occ. eigenvalues -- -0.65063 -0.64139 -0.63426 -0.61815 -0.59282 Alpha occ. eigenvalues -- -0.54946 -0.49834 -0.48779 -0.47634 -0.46039 Alpha occ. eigenvalues -- -0.45929 Alpha virt. eigenvalues -- -0.29361 -0.22584 -0.21026 -0.16009 -0.13570 Alpha virt. eigenvalues -- -0.13200 -0.12778 -0.10367 -0.09115 -0.08807 Alpha virt. eigenvalues -- -0.08238 -0.06867 -0.06182 -0.05815 -0.04925 Alpha virt. eigenvalues -- -0.03993 -0.02895 -0.01841 -0.01423 -0.00750 Alpha virt. eigenvalues -- -0.00406 0.00550 0.01024 0.01066 0.01328 Alpha virt. eigenvalues -- 0.03137 0.03863 0.04037 0.04799 0.05251 Alpha virt. eigenvalues -- 0.05419 0.05681 0.06528 0.06753 0.07712 Alpha virt. eigenvalues -- 0.07831 0.07969 0.08849 0.09679 0.10426 Alpha virt. eigenvalues -- 0.10671 0.11236 0.12699 0.14074 0.14653 Alpha virt. eigenvalues -- 0.15520 0.15677 0.16499 0.16621 0.18208 Alpha virt. eigenvalues -- 0.18603 0.19720 0.20632 0.21640 0.22616 Alpha virt. eigenvalues -- 0.23564 0.26072 0.26727 0.29100 0.29625 Alpha virt. eigenvalues -- 0.31810 0.32670 0.32985 0.33864 0.34134 Alpha virt. eigenvalues -- 0.35472 0.36489 0.36496 0.37432 0.38357 Alpha virt. eigenvalues -- 0.41223 0.41799 0.43524 0.43790 0.45650 Alpha virt. eigenvalues -- 0.46630 0.47758 0.48597 0.49001 0.49597 Alpha virt. eigenvalues -- 0.51048 0.51729 0.53028 0.53985 0.54766 Alpha virt. eigenvalues -- 0.55124 0.56730 0.58115 0.59126 0.61314 Alpha virt. eigenvalues -- 0.62227 0.63554 0.63907 0.64617 0.66010 Alpha virt. eigenvalues -- 0.67102 0.68927 0.70408 0.72159 0.74332 Alpha virt. eigenvalues -- 0.76876 0.77466 0.83319 0.83567 0.86217 Alpha virt. eigenvalues -- 0.87383 0.90988 0.91756 0.93059 0.95233 Alpha virt. eigenvalues -- 0.96898 0.97190 0.98735 0.99205 1.00873 Alpha virt. eigenvalues -- 1.01360 1.02473 1.04993 1.05262 1.06708 Alpha virt. eigenvalues -- 1.08325 1.10800 1.10837 1.12340 1.13301 Alpha virt. eigenvalues -- 1.15191 1.16324 1.18215 1.18936 1.22768 Alpha virt. eigenvalues -- 1.22961 1.27226 1.28699 1.30952 1.32851 Alpha virt. eigenvalues -- 1.33048 1.35413 1.37811 1.44316 1.44895 Alpha virt. eigenvalues -- 1.46690 1.49115 1.50929 1.52823 1.55173 Alpha virt. eigenvalues -- 1.55315 1.57468 1.57759 1.59409 1.63343 Alpha virt. eigenvalues -- 1.65629 1.66600 1.69051 1.73345 1.74223 Alpha virt. eigenvalues -- 1.75874 1.76861 1.85691 1.88921 1.90306 Alpha virt. eigenvalues -- 1.95211 2.00886 2.01263 2.05406 2.12220 Alpha virt. eigenvalues -- 2.14939 2.18447 2.19707 2.21630 2.32741 Alpha virt. eigenvalues -- 2.35486 2.37863 2.41411 2.43301 2.43403 Alpha virt. eigenvalues -- 2.44737 2.45495 2.56020 2.56673 2.56854 Alpha virt. eigenvalues -- 2.57316 2.59695 2.61860 2.64450 2.69032 Alpha virt. eigenvalues -- 2.69226 2.71636 2.75451 2.78597 2.84924 Alpha virt. eigenvalues -- 2.86693 2.94451 2.94492 2.97491 2.98443 Alpha virt. eigenvalues -- 3.02109 3.04762 3.09780 3.10317 3.14360 Alpha virt. eigenvalues -- 3.16598 3.19774 3.22267 3.25270 3.26424 Alpha virt. eigenvalues -- 3.30306 3.30621 3.33791 3.35468 3.36888 Alpha virt. eigenvalues -- 3.39685 3.42004 3.42643 3.45289 3.48330 Alpha virt. eigenvalues -- 3.50840 3.52634 3.54353 3.56597 3.57248 Alpha virt. eigenvalues -- 3.59284 3.60025 3.65562 3.67826 3.69607 Alpha virt. eigenvalues -- 3.70378 3.74695 3.77606 3.83531 3.89068 Alpha virt. eigenvalues -- 4.04078 4.17265 4.24156 4.30414 4.38707 Alpha virt. eigenvalues -- 4.45963 4.58381 4.61399 4.67332 4.69494 Alpha virt. eigenvalues -- 4.71395 4.71784 4.78987 4.81157 4.84482 Alpha virt. eigenvalues -- 4.89175 4.89778 4.93584 4.96300 4.99132 Alpha virt. eigenvalues -- 5.14690 5.22920 5.25386 5.39350 5.80072 Alpha virt. eigenvalues -- 6.18485 6.57529 6.62419 6.65249 6.66039 Alpha virt. eigenvalues -- 6.78595 6.82158 6.87636 7.01237 7.10905 Alpha virt. eigenvalues -- 7.11280 23.53065 23.71254 23.73646 23.79685 Alpha virt. eigenvalues -- 23.90487 24.10583 35.37894 35.48264 49.78208 Alpha virt. eigenvalues -- 49.86218 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.32334 -19.32332 -14.71519 -14.57669 -10.47181 1 1 C 1S 0.00000 -0.00002 0.00001 -0.00000 -0.00015 2 2S 0.00000 0.00010 -0.00003 0.00001 -0.00000 3 2PX 0.00000 -0.00008 -0.00003 -0.00000 -0.00004 4 2PY 0.00000 0.00018 0.00004 0.00003 -0.00013 5 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00048 -0.00100 -0.00002 -0.00094 7 3PX 0.00000 0.00053 -0.00034 0.00001 0.00027 8 3PY 0.00000 -0.00100 0.00048 -0.00007 0.00109 9 3PZ -0.00016 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00170 0.01866 -0.00289 -0.00609 11 4PX 0.00000 -0.00049 -0.00345 0.00043 0.00086 12 4PY 0.00000 0.00004 0.00094 0.00050 0.00091 13 4PZ -0.00323 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.07783 -0.02059 0.02173 0.05210 15 5PX 0.00000 -0.00963 0.00399 -0.00145 -0.00378 16 5PY 0.00000 -0.00302 -0.00095 -0.00475 -0.00614 17 5PZ 0.00853 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 -0.00004 -0.00009 -0.00001 -0.00007 19 6D+1 -0.00008 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00006 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00001 -0.00002 -0.00002 0.00002 22 6D-2 0.00000 0.00020 -0.00014 -0.00001 -0.00001 23 7D 0 0.00000 0.00148 -0.00042 -0.00045 -0.00100 24 7D+1 0.00102 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00146 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00024 -0.00038 -0.00009 0.00024 27 7D-2 0.00000 -0.00021 -0.00006 0.00007 0.00005 28 2 C 1S -0.00000 -0.00001 0.00000 -0.00001 -0.00005 29 2S 0.00000 0.00003 0.00000 0.00003 0.00005 30 2PX 0.00004 0.00001 -0.00001 0.00000 -0.00000 31 2PY 0.00002 0.00007 0.00008 -0.00008 -0.00018 32 2PZ -0.00000 -0.00002 -0.00004 -0.00013 -0.00011 33 3S -0.00007 -0.00016 0.00032 -0.00007 -0.00129 34 3PX -0.00023 -0.00002 0.00010 -0.00001 0.00002 35 3PY -0.00000 -0.00039 -0.00049 0.00032 0.00155 36 3PZ 0.00012 0.00027 0.00019 0.00080 0.00091 37 4S -0.00118 -0.00215 -0.00421 -0.00322 0.00053 38 4PX 0.00028 -0.00011 0.00077 -0.00007 -0.00021 39 4PY 0.00246 0.00086 -0.00183 0.00133 0.00232 40 4PZ 0.00140 0.00031 0.00370 0.00004 0.00034 41 5S -0.01015 -0.02142 0.00740 -0.02799 -0.01294 42 5PX -0.00161 0.00196 -0.00140 -0.00002 0.00069 43 5PY -0.00027 -0.00884 0.00269 0.00393 -0.00644 44 5PZ 0.00166 0.00925 -0.00161 0.00208 0.00842 45 6D 0 0.00001 -0.00003 0.00007 0.00000 -0.00000 46 6D+1 0.00004 -0.00001 0.00003 -0.00000 -0.00001 47 6D-1 -0.00001 0.00002 0.00002 -0.00005 0.00007 48 6D+2 0.00003 -0.00001 -0.00001 0.00007 0.00020 49 6D-2 -0.00004 0.00003 0.00011 -0.00000 -0.00000 50 7D 0 -0.00031 0.00041 -0.00070 -0.00014 0.00127 51 7D+1 0.00010 0.00013 -0.00026 0.00001 -0.00002 52 7D-1 0.00005 0.00067 -0.00002 -0.00126 -0.00213 53 7D+2 -0.00024 0.00032 -0.00001 -0.00027 -0.00054 54 7D-2 0.00006 -0.00021 -0.00059 0.00007 0.00009 55 3 C 1S -0.00001 -0.00000 -0.00000 -0.00001 0.00131 56 2S 0.00003 0.00000 0.00001 0.00008 0.00109 57 2PX -0.00001 0.00001 0.00005 0.00000 0.00000 58 2PY -0.00001 0.00001 0.00001 -0.00012 -0.00038 59 2PZ 0.00000 -0.00002 0.00001 -0.00003 -0.00050 60 3S -0.00047 0.00007 -0.00020 -0.00127 0.00056 61 3PX 0.00006 -0.00006 -0.00024 -0.00003 -0.00001 62 3PY -0.00010 0.00002 -0.00015 0.00067 0.00116 63 3PZ -0.00001 0.00010 0.00001 0.00064 0.00138 64 4S 0.00416 0.00215 0.00016 0.00905 0.00417 65 4PX -0.00015 -0.00000 -0.00044 0.00015 0.00016 66 4PY 0.00142 0.00081 -0.00059 0.00513 0.00424 67 4PZ -0.00141 -0.00048 -0.00160 -0.00627 -0.00259 68 5S 0.01001 0.00130 -0.00106 0.02429 -0.00839 69 5PX 0.00070 -0.00098 0.00076 0.00015 -0.00034 70 5PY -0.00088 -0.00411 -0.00013 0.00821 -0.00526 71 5PZ -0.00191 -0.00526 0.00064 -0.00222 -0.00412 72 6D 0 0.00002 -0.00000 -0.00000 -0.00014 -0.00003 73 6D+1 -0.00000 0.00001 0.00000 0.00001 -0.00000 74 6D-1 0.00001 0.00000 0.00001 0.00002 0.00008 75 6D+2 0.00003 0.00002 0.00000 0.00005 -0.00002 76 6D-2 0.00002 0.00001 0.00001 -0.00000 -0.00001 77 7D 0 -0.00008 0.00001 0.00029 0.00226 -0.00146 78 7D+1 -0.00001 -0.00005 0.00005 -0.00007 -0.00001 79 7D-1 -0.00003 0.00034 -0.00021 -0.00318 -0.00459 80 7D+2 -0.00023 -0.00008 0.00013 0.00028 -0.00033 81 7D-2 -0.00004 -0.00010 -0.00033 0.00009 0.00012 82 4 C 1S 0.00000 -0.00000 -0.00000 0.00002 0.56297 83 2S 0.00000 0.00000 0.00001 -0.00002 0.46311 84 2PX 0.00000 0.00001 0.00001 -0.00000 -0.00000 85 2PY 0.00000 -0.00001 0.00004 -0.00057 -0.00060 86 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00005 -0.00010 0.00190 0.02286 88 3PX 0.00000 -0.00005 -0.00006 -0.00001 -0.00006 89 3PY 0.00000 0.00002 -0.00030 0.00143 -0.00077 90 3PZ -0.00011 0.00000 0.00000 0.00000 0.00000 91 4S 0.00000 -0.00140 -0.00197 -0.00025 -0.00359 92 4PX 0.00000 -0.00002 0.00021 -0.00011 -0.00008 93 4PY 0.00000 -0.00125 -0.00021 -0.01851 -0.00963 94 4PZ -0.00161 0.00000 0.00000 0.00000 0.00000 95 5S 0.00000 -0.02271 0.00340 -0.01006 -0.00758 96 5PX 0.00000 0.00172 -0.00079 -0.00010 0.00038 97 5PY 0.00000 -0.00246 0.00125 -0.01093 0.00261 98 5PZ -0.00543 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00000 -0.00001 0.00000 -0.00011 0.00024 100 6D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00000 0.00001 0.00002 0.00002 -0.00119 103 6D-2 0.00000 -0.00001 -0.00002 -0.00001 0.00001 104 7D 0 0.00000 -0.00016 0.00006 0.00424 0.00071 105 7D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 -0.00007 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00000 -0.00007 -0.00006 0.00327 0.00082 108 7D-2 0.00000 0.00003 0.00016 0.00001 -0.00000 109 5 C 1S 0.00001 -0.00000 -0.00000 -0.00001 0.00131 110 2S -0.00003 0.00000 0.00001 0.00008 0.00109 111 2PX 0.00001 0.00001 0.00005 0.00000 0.00000 112 2PY 0.00001 0.00001 0.00001 -0.00012 -0.00038 113 2PZ 0.00000 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-0.02969 205 4PX 0.01267 206 4PY 0.01258 207 4PZ 0.02092 208 11 H 1S 0.26784 209 2S 0.41741 210 3S -0.02969 211 4PX 0.01267 212 4PY 0.01258 213 4PZ 0.02092 214 12 H 1S 0.27579 215 2S 0.50953 216 3S 0.04711 217 4PX 0.00617 218 4PY 0.00673 219 4PZ 0.01549 220 13 H 1S 0.27398 221 2S 0.48826 222 3S 0.02917 223 4PX 0.00494 224 4PY 0.00801 225 4PZ 0.01540 226 14 N 1S 1.09500 227 2S 0.89592 228 2PX 0.24390 229 2PY 0.24991 230 2PZ 0.26142 231 3S 0.91178 232 3PX 0.55584 233 3PY 0.56865 234 3PZ 0.56834 235 4S 0.39731 236 4PX 0.26691 237 4PY 0.25227 238 4PZ -0.02889 239 5S 0.12671 240 5PX 0.03461 241 5PY -0.00384 242 5PZ 0.10820 243 6D 0 0.00906 244 6D+1 0.00654 245 6D-1 0.00729 246 6D+2 0.00089 247 6D-2 0.00160 248 7D 0 0.09052 249 7D+1 0.07383 250 7D-1 0.07543 251 7D+2 0.01345 252 7D-2 0.02616 253 15 O 1S 1.08405 254 2S 0.90885 255 2PX 0.32405 256 2PY 0.34270 257 2PZ 0.28660 258 3S 1.03710 259 3PX 0.66299 260 3PY 0.69518 261 3PZ 0.61228 262 4S 0.94662 263 4PX 0.49125 264 4PY 0.50320 265 4PZ 0.32151 266 5S -0.14409 267 5PX 0.01145 268 5PY 0.02534 269 5PZ -0.00384 270 6D 0 0.00168 271 6D+1 0.00100 272 6D-1 0.00120 273 6D+2 0.00018 274 6D-2 0.00019 275 7D 0 0.01102 276 7D+1 0.01085 277 7D-1 0.01061 278 7D+2 0.00357 279 7D-2 0.00224 280 16 O 1S 1.08405 281 2S 0.90885 282 2PX 0.32405 283 2PY 0.34270 284 2PZ 0.28660 285 3S 1.03710 286 3PX 0.66299 287 3PY 0.69518 288 3PZ 0.61228 289 4S 0.94662 290 4PX 0.49125 291 4PY 0.50320 292 4PZ 0.32151 293 5S -0.14409 294 5PX 0.01145 295 5PY 0.02534 296 5PZ -0.00384 297 6D 0 0.00168 298 6D+1 0.00100 299 6D-1 0.00120 300 6D+2 0.00018 301 6D-2 0.00019 302 7D 0 0.01102 303 7D+1 0.01085 304 7D-1 0.01061 305 7D+2 0.00357 306 7D-2 0.00224 307 17 H 1S 0.26542 308 2S 0.48863 309 3S 0.01903 310 4PX 0.01429 311 4PY 0.00698 312 4PZ 0.00416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.272188 -0.424109 -0.015913 -0.924959 -0.015913 -0.424109 2 C -0.424109 6.734040 -0.294376 0.165420 -0.023456 -0.397277 3 C -0.015913 -0.294376 6.537878 0.046176 -0.543285 -0.023456 4 C -0.924959 0.165420 0.046176 6.082869 0.046176 0.165420 5 C -0.015913 -0.023456 -0.543285 0.046176 6.537878 -0.294376 6 C -0.424109 -0.397277 -0.023456 0.165420 -0.294376 6.734040 7 H -0.031530 0.009744 -0.000645 0.031394 -0.038064 0.391643 8 H 0.041698 -0.016441 -0.027245 -0.178904 0.533078 -0.005292 9 N 0.034400 0.031245 -0.012942 0.159627 -0.012942 0.031245 10 H 0.000537 -0.000947 -0.020270 -0.065320 0.057184 0.004461 11 H 0.000537 0.004461 0.057184 -0.065320 -0.020270 -0.000947 12 H 0.041698 -0.005292 0.533078 -0.178904 -0.027245 -0.016441 13 H -0.031530 0.391643 -0.038064 0.031394 -0.000645 0.009744 14 N -0.037362 0.098915 -0.053546 0.045807 -0.053546 0.098915 15 O -0.137432 0.047480 0.135182 -0.007292 -0.013344 -0.054608 16 O -0.137432 -0.054608 -0.013344 -0.007292 0.135182 0.047480 17 H 0.363974 -0.020480 -0.006703 0.002786 -0.006703 -0.020480 7 8 9 10 11 12 1 C -0.031530 0.041698 0.034400 0.000537 0.000537 0.041698 2 C 0.009744 -0.016441 0.031245 -0.000947 0.004461 -0.005292 3 C -0.000645 -0.027245 -0.012942 -0.020270 0.057184 0.533078 4 C 0.031394 -0.178904 0.159627 -0.065320 -0.065320 -0.178904 5 C -0.038064 0.533078 -0.012942 0.057184 -0.020270 -0.027245 6 C 0.391643 -0.005292 0.031245 0.004461 -0.000947 -0.016441 7 H 0.472184 -0.005573 -0.000539 -0.000035 0.000017 0.000047 8 H -0.005573 0.511557 0.004641 0.004170 0.000110 -0.000159 9 N -0.000539 0.004641 6.412352 0.373193 0.373193 0.004641 10 H -0.000035 0.004170 0.373193 0.355804 -0.007149 0.000110 11 H 0.000017 0.000110 0.373193 -0.007149 0.355804 0.004170 12 H 0.000047 -0.000159 0.004641 0.000110 0.004170 0.511557 13 H -0.000187 0.000047 -0.000539 0.000017 -0.000035 -0.005573 14 N -0.007443 -0.000691 -0.001043 -0.000005 -0.000005 -0.000691 15 O -0.000136 0.000043 0.000139 0.000001 -0.000001 0.000118 16 O 0.000222 0.000118 0.000139 -0.000001 0.000001 0.000043 17 H -0.001349 -0.000332 0.000457 -0.000009 -0.000009 -0.000332 13 14 15 16 17 1 C -0.031530 -0.037362 -0.137432 -0.137432 0.363974 2 C 0.391643 0.098915 0.047480 -0.054608 -0.020480 3 C -0.038064 -0.053546 0.135182 -0.013344 -0.006703 4 C 0.031394 0.045807 -0.007292 -0.007292 0.002786 5 C -0.000645 -0.053546 -0.013344 0.135182 -0.006703 6 C 0.009744 0.098915 -0.054608 0.047480 -0.020480 7 H -0.000187 -0.007443 -0.000136 0.000222 -0.001349 8 H 0.000047 -0.000691 0.000043 0.000118 -0.000332 9 N -0.000539 -0.001043 0.000139 0.000139 0.000457 10 H 0.000017 -0.000005 0.000001 -0.000001 -0.000009 11 H -0.000035 -0.000005 -0.000001 0.000001 -0.000009 12 H -0.005573 -0.000691 0.000118 0.000043 -0.000332 13 H 0.472184 -0.007443 0.000222 -0.000136 -0.001349 14 N -0.007443 5.856477 0.432719 0.432719 0.005047 15 O 0.000222 0.432719 7.793924 -0.043002 -0.006214 16 O -0.000136 0.432719 -0.043002 7.793924 -0.006214 17 H -0.001349 0.005047 -0.006214 -0.006214 0.496417 Mulliken charges: 1 1 C 0.425256 2 C -0.245964 3 C -0.259710 4 C 0.650923 5 C -0.259710 6 C -0.245964 7 H 0.180249 8 H 0.139174 9 N -0.397262 10 H 0.298257 11 H 0.298257 12 H 0.139174 13 H 0.180249 14 N 0.191175 15 O -0.147798 16 O -0.147798 17 H 0.201491 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.626747 2 C -0.065714 3 C -0.120536 4 C 0.650923 5 C -0.120536 6 C -0.065714 9 N 0.199252 14 N 0.191175 15 O -0.147798 16 O -0.147798 Electronic spatial extent (au): = 1488.9190 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3338 Y= -9.4081 Z= 0.0000 Tot= 9.9813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5480 YY= -24.3292 ZZ= -44.6261 XY= 1.8861 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7136 YY= 17.5052 ZZ= -2.7917 XY= 1.8861 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5475 YYY= -132.8260 ZZZ= 0.0000 XYY= 21.2802 XXY= 5.6095 XXZ= -0.0000 XZZ= 4.1528 YZZ= -18.1369 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.2163 YYYY= -807.8342 ZZZZ= -330.0746 XXXY= 138.6797 XXXZ= 0.0000 YYYX= 116.4243 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -250.5003 XXZZ= -97.7848 YYZZ= -232.6774 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 43.6502 N-N= 5.101460343750D+02 E-N=-2.157660967332D+03 KE= 4.907462927407D+02 Symmetry A' KE= 3.274823581129D+02 Symmetry A" KE= 1.632639346277D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.323339 29.126670 2 O -19.323316 29.128758 3 O -14.715189 22.057217 4 O -14.576689 22.046764 5 O -10.471814 15.955780 6 O -10.427127 15.955827 7 O -10.399019 15.952914 8 O -10.399015 15.952857 9 O -10.386204 15.950814 10 O -10.386198 15.951124 11 O -1.401875 2.605241 12 O -1.234901 2.887022 13 O -1.180202 1.932322 14 O -1.068069 1.557010 15 O -0.975043 1.745038 16 O -0.974506 1.654581 17 O -0.873358 1.901496 18 O -0.835617 1.404320 19 O -0.797997 2.165143 20 O -0.756778 1.355351 21 O -0.748412 1.483449 22 O -0.727173 1.783224 23 O -0.717212 2.048032 24 O -0.677540 2.487073 25 O -0.670979 1.560412 26 O -0.650628 1.734348 27 O -0.641393 1.258134 28 O -0.634258 1.425929 29 O -0.618153 1.321303 30 O -0.592819 1.520241 31 O -0.549455 1.423367 32 O -0.498342 1.611029 33 O -0.487787 1.638527 34 O -0.476344 2.250095 35 O -0.460394 2.380652 36 O -0.459291 2.161080 37 V -0.293612 1.605631 38 V -0.225835 2.685602 39 V -0.210263 1.335882 40 V -0.160087 0.610517 41 V -0.135695 1.318690 42 V -0.131999 0.746948 43 V -0.127783 0.525740 44 V -0.103673 0.555280 45 V -0.091152 0.484928 46 V -0.088072 0.463323 47 V -0.082382 0.496558 48 V -0.068666 0.654312 49 V -0.061820 0.964965 50 V -0.058146 0.531393 51 V -0.049251 0.470009 52 V -0.039932 0.766663 53 V -0.028948 0.594196 54 V -0.018409 0.458594 55 V -0.014232 0.910543 56 V -0.007503 0.481124 57 V -0.004055 0.465548 58 V 0.005496 0.469752 59 V 0.010236 0.602206 60 V 0.010659 1.052486 61 V 0.013279 0.960771 62 V 0.031365 1.019297 63 V 0.038632 0.732643 64 V 0.040369 0.548888 65 V 0.047991 0.527400 66 V 0.052507 0.647706 67 V 0.054186 0.523860 68 V 0.056813 0.853001 69 V 0.065276 1.054243 70 V 0.067534 0.805809 71 V 0.077123 0.753143 72 V 0.078312 0.672343 73 V 0.079690 0.710922 74 V 0.088486 1.058276 75 V 0.096795 0.801724 76 V 0.104259 0.804620 77 V 0.106713 0.927431 78 V 0.112357 0.521770 79 V 0.126987 0.989764 80 V 0.140736 0.633108 81 V 0.146526 1.104124 82 V 0.155197 1.311175 83 V 0.156771 0.835145 84 V 0.164990 0.640682 85 V 0.166214 1.442792 86 V 0.182075 1.110134 87 V 0.186027 0.689128 88 V 0.197204 1.209066 89 V 0.206316 1.196526 90 V 0.216401 1.521057 91 V 0.226160 0.783278 92 V 0.235641 1.304188 93 V 0.260718 1.137977 94 V 0.267274 2.552357 95 V 0.291001 1.391759 96 V 0.296246 1.539849 97 V 0.318098 1.646292 98 V 0.326700 1.591480 99 V 0.329847 1.443699 100 V 0.338636 1.576333 101 V 0.341343 1.310674 102 V 0.354717 1.294717 103 V 0.364891 1.343180 104 V 0.364962 1.275166 105 V 0.374315 1.457427 106 V 0.383571 1.400636 107 V 0.412234 1.613210 108 V 0.417995 1.424535 109 V 0.435241 1.385527 110 V 0.437899 1.514674 111 V 0.456503 1.380424 112 V 0.466297 1.735153 113 V 0.477584 1.568755 114 V 0.485974 1.787394 115 V 0.490007 1.607889 116 V 0.495973 1.447514 117 V 0.510484 1.789651 118 V 0.517287 1.700349 119 V 0.530283 1.771941 120 V 0.539850 1.812563 121 V 0.547660 1.701516 122 V 0.551240 1.582981 123 V 0.567301 1.815185 124 V 0.581147 2.112361 125 V 0.591263 1.857833 126 V 0.613138 1.789959 127 V 0.622265 1.841351 128 V 0.635544 1.651046 129 V 0.639066 1.987251 130 V 0.646167 1.913324 131 V 0.660095 1.818823 132 V 0.671015 1.509965 133 V 0.689266 1.946983 134 V 0.704079 2.031367 135 V 0.721585 1.687080 136 V 0.743316 1.861243 137 V 0.768758 1.596719 138 V 0.774660 2.069031 139 V 0.833190 1.787568 140 V 0.835674 1.895174 141 V 0.862167 1.787459 142 V 0.873825 2.178561 143 V 0.909878 2.246199 144 V 0.917560 2.053869 145 V 0.930590 1.972398 146 V 0.952330 2.243220 147 V 0.968977 2.160519 148 V 0.971899 2.201549 149 V 0.987350 2.383213 150 V 0.992054 2.087090 151 V 1.008727 2.026649 152 V 1.013599 2.191895 153 V 1.024734 2.031140 154 V 1.049934 2.366020 155 V 1.052616 2.284895 156 V 1.067081 2.253161 157 V 1.083251 2.345575 158 V 1.107998 2.296675 159 V 1.108374 2.409264 160 V 1.123395 2.292513 161 V 1.133008 2.387969 162 V 1.151908 2.373894 163 V 1.163244 2.774559 164 V 1.182149 2.290909 165 V 1.189357 2.423131 166 V 1.227683 2.520823 167 V 1.229615 2.363074 168 V 1.272256 2.435764 169 V 1.286993 2.540021 170 V 1.309518 2.627752 171 V 1.328512 2.769885 172 V 1.330479 2.430943 173 V 1.354130 2.590565 174 V 1.378108 2.528122 175 V 1.443165 2.690126 176 V 1.448947 2.726173 177 V 1.466905 2.803441 178 V 1.491150 3.767182 179 V 1.509289 2.785046 180 V 1.528231 3.032701 181 V 1.551727 2.863060 182 V 1.553152 2.955637 183 V 1.574678 3.351870 184 V 1.577591 2.670717 185 V 1.594090 3.352718 186 V 1.633427 2.687274 187 V 1.656287 3.057873 188 V 1.666004 3.663235 189 V 1.690509 2.882906 190 V 1.733447 3.685764 191 V 1.742231 3.103465 192 V 1.758744 2.756475 193 V 1.768611 3.334102 194 V 1.856913 2.785988 195 V 1.889209 3.091544 196 V 1.903061 3.053940 197 V 1.952112 3.211086 198 V 2.008856 3.228280 199 V 2.012631 3.430283 200 V 2.054062 3.404305 201 V 2.122204 3.531766 202 V 2.149393 4.342887 203 V 2.184473 3.931080 204 V 2.197066 4.224015 205 V 2.216296 3.927491 206 V 2.327411 3.815795 207 V 2.354862 3.928699 208 V 2.378634 4.443338 209 V 2.414107 4.354508 210 V 2.433014 4.097193 211 V 2.434031 4.848824 212 V 2.447375 4.275430 213 V 2.454945 4.962747 214 V 2.560200 4.386229 215 V 2.566726 4.539298 216 V 2.568539 4.298315 217 V 2.573164 4.800900 218 V 2.596954 4.146235 219 V 2.618603 5.679761 220 V 2.644497 4.340248 221 V 2.690315 4.592075 222 V 2.692261 6.228606 223 V 2.716360 5.017057 224 V 2.754514 5.965071 225 V 2.785968 5.503349 226 V 2.849241 6.137097 227 V 2.866928 5.204986 228 V 2.944510 5.098559 229 V 2.944916 5.274370 230 V 2.974914 5.457459 231 V 2.984428 5.039811 232 V 3.021089 5.711539 233 V 3.047624 6.044231 234 V 3.097796 5.033147 235 V 3.103165 5.680789 236 V 3.143595 5.892244 237 V 3.165979 5.373969 238 V 3.197741 6.138208 239 V 3.222674 6.306819 240 V 3.252702 5.849062 241 V 3.264237 5.196044 242 V 3.303058 5.368769 243 V 3.306214 5.767040 244 V 3.337905 5.518718 245 V 3.354685 5.948113 246 V 3.368882 5.447765 247 V 3.396847 6.245591 248 V 3.420037 5.397082 249 V 3.426428 6.194397 250 V 3.452888 5.806552 251 V 3.483297 5.536637 252 V 3.508396 6.271677 253 V 3.526340 6.631093 254 V 3.543531 7.452638 255 V 3.565968 5.566288 256 V 3.572477 6.333188 257 V 3.592840 5.940109 258 V 3.600249 6.139324 259 V 3.655618 6.427157 260 V 3.678259 6.272608 261 V 3.696069 7.935749 262 V 3.703779 6.878583 263 V 3.746953 6.093783 264 V 3.776063 5.810699 265 V 3.835308 5.878238 266 V 3.890680 7.094925 267 V 4.040778 6.769452 268 V 4.172652 7.638220 269 V 4.241560 10.343502 270 V 4.304140 6.942345 271 V 4.387066 8.702575 272 V 4.459631 7.630596 273 V 4.583812 7.621206 274 V 4.613988 7.283081 275 V 4.673320 7.997919 276 V 4.694942 7.627354 277 V 4.713951 7.419899 278 V 4.717840 9.257082 279 V 4.789875 8.212129 280 V 4.811569 7.790242 281 V 4.844815 9.795165 282 V 4.891746 11.370442 283 V 4.897784 11.506200 284 V 4.935839 8.804519 285 V 4.963004 9.693613 286 V 4.991321 7.947056 287 V 5.146895 9.807707 288 V 5.229202 7.923012 289 V 5.253862 10.110200 290 V 5.393502 9.630028 291 V 5.800716 11.939120 292 V 6.184848 12.084361 293 V 6.575293 10.175414 294 V 6.624187 10.206873 295 V 6.652494 10.239951 296 V 6.660393 10.297646 297 V 6.785948 10.386219 298 V 6.821584 10.425730 299 V 6.876360 10.514167 300 V 7.012368 10.588557 301 V 7.109051 10.754444 302 V 7.112799 10.921521 303 V 23.530648 60.294999 304 V 23.712540 60.342171 305 V 23.736455 60.367092 306 V 23.796848 60.354425 307 V 23.904870 60.414778 308 V 24.105832 60.534378 309 V 35.378940 89.031130 310 V 35.482641 89.031479 311 V 49.782082 123.697639 312 V 49.862182 123.667971 Total kinetic energy from orbitals= 4.907462927407D+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: C6H7O2N2(+1) para-nitration arenium aniline Storage needed: 293400 in NPA, 390628 in NBO (********** available) GSVD: LWork= 46152 too small for GESVD, short by 54810 words or 54810 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99897 -10.29534 2 C 1 S Val( 2S) 0.99824 -0.44281 3 C 1 S Ryd( 3S) 0.00189 0.97096 4 C 1 S Ryd( 4S) 0.00028 1.28972 5 C 1 S Ryd( 5S) 0.00001 22.20655 6 C 1 px Val( 2p) 1.08417 -0.32307 7 C 1 px Ryd( 4p) 0.00088 0.48214 8 C 1 px Ryd( 3p) 0.00021 0.36147 9 C 1 px Ryd( 5p) 0.00011 2.78131 10 C 1 py Val( 2p) 0.99040 -0.30959 11 C 1 py Ryd( 4p) 0.00504 0.61840 12 C 1 py Ryd( 3p) 0.00031 0.55632 13 C 1 py Ryd( 5p) 0.00008 2.88306 14 C 1 pz Val( 2p) 1.08693 -0.31340 15 C 1 pz Ryd( 4p) 0.00697 0.71801 16 C 1 pz Ryd( 3p) 0.00045 0.44521 17 C 1 pz Ryd( 5p) 0.00018 2.80816 18 C 1 dxy Ryd( 3d) 0.00222 1.29893 19 C 1 dxy Ryd( 4d) 0.00018 3.28483 20 C 1 dxz Ryd( 3d) 0.00054 1.24172 21 C 1 dxz Ryd( 4d) 0.00011 3.02464 22 C 1 dyz Ryd( 3d) 0.00112 1.61101 23 C 1 dyz Ryd( 4d) 0.00031 3.40983 24 C 1 dx2y2 Ryd( 3d) 0.00086 1.32844 25 C 1 dx2y2 Ryd( 4d) 0.00018 3.12263 26 C 1 dz2 Ryd( 3d) 0.00157 1.70194 27 C 1 dz2 Ryd( 4d) 0.00052 3.24603 28 C 2 S Cor( 1S) 1.99910 -10.25245 29 C 2 S Val( 2S) 0.97095 -0.39386 30 C 2 S Ryd( 3S) 0.00163 0.89348 31 C 2 S Ryd( 4S) 0.00021 1.35144 32 C 2 S Ryd( 5S) 0.00001 21.12699 33 C 2 px Val( 2p) 0.83273 -0.31146 34 C 2 px Ryd( 4p) 0.00206 0.36400 35 C 2 px Ryd( 3p) 0.00024 0.33680 36 C 2 px Ryd( 5p) 0.00003 2.55540 37 C 2 py Val( 2p) 1.08695 -0.25485 38 C 2 py Ryd( 4p) 0.00447 0.76085 39 C 2 py Ryd( 3p) 0.00038 0.40742 40 C 2 py Ryd( 5p) 0.00014 3.34888 41 C 2 pz Val( 2p) 1.12444 -0.25908 42 C 2 pz Ryd( 4p) 0.00579 0.79175 43 C 2 pz Ryd( 3p) 0.00038 0.28711 44 C 2 pz Ryd( 5p) 0.00010 3.25523 45 C 2 dxy Ryd( 3d) 0.00079 1.13300 46 C 2 dxy Ryd( 4d) 0.00013 3.01743 47 C 2 dxz Ryd( 3d) 0.00028 1.11488 48 C 2 dxz Ryd( 4d) 0.00011 2.97164 49 C 2 dyz Ryd( 3d) 0.00071 1.66704 50 C 2 dyz Ryd( 4d) 0.00061 3.46180 51 C 2 dx2y2 Ryd( 3d) 0.00141 1.85791 52 C 2 dx2y2 Ryd( 4d) 0.00018 3.27800 53 C 2 dz2 Ryd( 3d) 0.00124 1.56081 54 C 2 dz2 Ryd( 4d) 0.00026 3.37265 55 C 3 S Cor( 1S) 1.99899 -10.23920 56 C 3 S Val( 2S) 0.95479 -0.37938 57 C 3 S Ryd( 3S) 0.00182 0.91773 58 C 3 S Ryd( 4S) 0.00011 1.62336 59 C 3 S Ryd( 5S) 0.00002 20.61359 60 C 3 px Val( 2p) 1.03287 -0.32007 61 C 3 px Ryd( 4p) 0.00057 0.37941 62 C 3 px Ryd( 3p) 0.00022 0.15198 63 C 3 px Ryd( 5p) 0.00005 2.57787 64 C 3 py Val( 2p) 1.12415 -0.27898 65 C 3 py Ryd( 4p) 0.00555 0.88916 66 C 3 py Ryd( 3p) 0.00036 0.32917 67 C 3 py Ryd( 5p) 0.00015 3.18115 68 C 3 pz Val( 2p) 1.12437 -0.26814 69 C 3 pz Ryd( 4p) 0.00509 0.89049 70 C 3 pz Ryd( 3p) 0.00027 0.29334 71 C 3 pz Ryd( 5p) 0.00010 3.14351 72 C 3 dxy Ryd( 3d) 0.00056 1.10555 73 C 3 dxy Ryd( 4d) 0.00009 2.94985 74 C 3 dxz Ryd( 3d) 0.00052 1.04911 75 C 3 dxz Ryd( 4d) 0.00004 2.90236 76 C 3 dyz Ryd( 3d) 0.00097 1.80629 77 C 3 dyz Ryd( 4d) 0.00075 3.46120 78 C 3 dx2y2 Ryd( 3d) 0.00133 1.82949 79 C 3 dx2y2 Ryd( 4d) 0.00012 3.27314 80 C 3 dz2 Ryd( 3d) 0.00112 1.62372 81 C 3 dz2 Ryd( 4d) 0.00027 3.34482 82 C 4 S Cor( 1S) 1.99916 -10.33182 83 C 4 S Val( 2S) 0.86287 -0.37522 84 C 4 S Ryd( 3S) 0.00175 0.84951 85 C 4 S Ryd( 4S) 0.00013 6.43595 86 C 4 S Ryd( 5S) 0.00001 15.29039 87 C 4 px Val( 2p) 0.77754 -0.33618 88 C 4 px Ryd( 4p) 0.00010 0.43032 89 C 4 px Ryd( 3p) 0.00031 0.42944 90 C 4 px Ryd( 5p) 0.00006 2.21036 91 C 4 py Val( 2p) 0.90279 -0.25993 92 C 4 py Ryd( 4p) 0.00770 0.86771 93 C 4 py Ryd( 3p) 0.00034 0.66287 94 C 4 py Ryd( 5p) 0.00007 2.75146 95 C 4 pz Val( 2p) 1.09401 -0.28750 96 C 4 pz Ryd( 4p) 0.00447 1.17989 97 C 4 pz Ryd( 3p) 0.00050 0.44123 98 C 4 pz Ryd( 5p) 0.00009 2.50309 99 C 4 dxy Ryd( 3d) 0.00131 1.12099 100 C 4 dxy Ryd( 4d) 0.00024 2.98123 101 C 4 dxz Ryd( 3d) 0.00038 1.11497 102 C 4 dxz Ryd( 4d) 0.00011 3.02479 103 C 4 dyz Ryd( 3d) 0.00065 1.91272 104 C 4 dyz Ryd( 4d) 0.00128 3.49643 105 C 4 dx2y2 Ryd( 3d) 0.00079 1.46460 106 C 4 dx2y2 Ryd( 4d) 0.00036 3.39790 107 C 4 dz2 Ryd( 3d) 0.00118 1.98192 108 C 4 dz2 Ryd( 4d) 0.00088 3.35243 109 C 5 S Cor( 1S) 1.99899 -10.23920 110 C 5 S Val( 2S) 0.95479 -0.37938 111 C 5 S Ryd( 3S) 0.00182 0.91773 112 C 5 S Ryd( 4S) 0.00011 1.62336 113 C 5 S Ryd( 5S) 0.00002 20.61359 114 C 5 px Val( 2p) 1.03287 -0.32007 115 C 5 px Ryd( 4p) 0.00057 0.37941 116 C 5 px Ryd( 3p) 0.00022 0.15198 117 C 5 px Ryd( 5p) 0.00005 2.57787 118 C 5 py Val( 2p) 1.12415 -0.27898 119 C 5 py Ryd( 4p) 0.00555 0.88916 120 C 5 py Ryd( 3p) 0.00036 0.32917 121 C 5 py Ryd( 5p) 0.00015 3.18115 122 C 5 pz Val( 2p) 1.12437 -0.26814 123 C 5 pz Ryd( 4p) 0.00509 0.89049 124 C 5 pz Ryd( 3p) 0.00027 0.29334 125 C 5 pz Ryd( 5p) 0.00010 3.14351 126 C 5 dxy Ryd( 3d) 0.00056 1.10555 127 C 5 dxy Ryd( 4d) 0.00009 2.94985 128 C 5 dxz Ryd( 3d) 0.00052 1.04911 129 C 5 dxz Ryd( 4d) 0.00004 2.90236 130 C 5 dyz Ryd( 3d) 0.00097 1.80629 131 C 5 dyz Ryd( 4d) 0.00075 3.46120 132 C 5 dx2y2 Ryd( 3d) 0.00133 1.82949 133 C 5 dx2y2 Ryd( 4d) 0.00012 3.27314 134 C 5 dz2 Ryd( 3d) 0.00112 1.62372 135 C 5 dz2 Ryd( 4d) 0.00027 3.34482 136 C 6 S Cor( 1S) 1.99910 -10.25245 137 C 6 S Val( 2S) 0.97095 -0.39386 138 C 6 S Ryd( 3S) 0.00163 0.89348 139 C 6 S Ryd( 4S) 0.00021 1.35144 140 C 6 S Ryd( 5S) 0.00001 21.12699 141 C 6 px Val( 2p) 0.83273 -0.31146 142 C 6 px Ryd( 4p) 0.00206 0.36400 143 C 6 px Ryd( 3p) 0.00024 0.33680 144 C 6 px Ryd( 5p) 0.00003 2.55540 145 C 6 py Val( 2p) 1.08695 -0.25485 146 C 6 py Ryd( 4p) 0.00447 0.76085 147 C 6 py Ryd( 3p) 0.00038 0.40742 148 C 6 py Ryd( 5p) 0.00014 3.34888 149 C 6 pz Val( 2p) 1.12444 -0.25908 150 C 6 pz Ryd( 4p) 0.00579 0.79175 151 C 6 pz Ryd( 3p) 0.00038 0.28711 152 C 6 pz Ryd( 5p) 0.00010 3.25523 153 C 6 dxy Ryd( 3d) 0.00079 1.13300 154 C 6 dxy Ryd( 4d) 0.00013 3.01743 155 C 6 dxz Ryd( 3d) 0.00028 1.11488 156 C 6 dxz Ryd( 4d) 0.00011 2.97164 157 C 6 dyz Ryd( 3d) 0.00071 1.66704 158 C 6 dyz Ryd( 4d) 0.00061 3.46180 159 C 6 dx2y2 Ryd( 3d) 0.00141 1.85791 160 C 6 dx2y2 Ryd( 4d) 0.00018 3.27800 161 C 6 dz2 Ryd( 3d) 0.00124 1.56081 162 C 6 dz2 Ryd( 4d) 0.00026 3.37265 163 H 7 S Val( 1S) 0.73700 -0.11423 164 H 7 S Ryd( 2S) 0.00086 1.11381 165 H 7 S Ryd( 3S) 0.00014 1.54083 166 H 7 px Ryd( 2p) 0.00018 1.78730 167 H 7 py Ryd( 2p) 0.00013 2.48885 168 H 7 pz Ryd( 2p) 0.00035 2.64233 169 H 8 S Val( 1S) 0.75407 -0.13978 170 H 8 S Ryd( 2S) 0.00071 1.11020 171 H 8 S Ryd( 3S) 0.00013 1.55376 172 H 8 px Ryd( 2p) 0.00022 1.76328 173 H 8 py Ryd( 2p) 0.00012 2.49770 174 H 8 pz Ryd( 2p) 0.00036 2.62470 175 N 9 S Cor( 1S) 1.99932 -14.39692 176 N 9 S Val( 2S) 1.29094 -0.78457 177 N 9 S Ryd( 4S) 0.00033 0.97664 178 N 9 S Ryd( 3S) 0.00005 0.96414 179 N 9 S Ryd( 5S) 0.00000 35.12838 180 N 9 px Val( 2p) 1.55535 -0.48006 181 N 9 px Ryd( 3p) 0.00254 0.24777 182 N 9 px Ryd( 4p) 0.00004 0.44090 183 N 9 px Ryd( 5p) 0.00002 3.61144 184 N 9 py Val( 2p) 1.33965 -0.47830 185 N 9 py Ryd( 3p) 0.00166 0.36314 186 N 9 py Ryd( 4p) 0.00028 0.43436 187 N 9 py Ryd( 5p) 0.00009 4.51335 188 N 9 pz Val( 2p) 1.42088 -0.45925 189 N 9 pz Ryd( 4p) 0.00279 0.86120 190 N 9 pz Ryd( 3p) 0.00009 0.47533 191 N 9 pz Ryd( 5p) 0.00005 4.39617 192 N 9 dxy Ryd( 3d) 0.00079 1.19233 193 N 9 dxy Ryd( 4d) 0.00002 4.53538 194 N 9 dxz Ryd( 3d) 0.00014 0.95412 195 N 9 dxz Ryd( 4d) 0.00002 4.31225 196 N 9 dyz Ryd( 3d) 0.00121 1.54655 197 N 9 dyz Ryd( 4d) 0.00021 4.83190 198 N 9 dx2y2 Ryd( 3d) 0.00247 1.54818 199 N 9 dx2y2 Ryd( 4d) 0.00002 4.66462 200 N 9 dz2 Ryd( 3d) 0.00291 1.43636 201 N 9 dz2 Ryd( 4d) 0.00001 4.69818 202 H 10 S Val( 1S) 0.57310 -0.12118 203 H 10 S Ryd( 2S) 0.00072 1.28628 204 H 10 S Ryd( 3S) 0.00018 1.41424 205 H 10 px Ryd( 2p) 0.00052 1.69019 206 H 10 py Ryd( 2p) 0.00017 2.28348 207 H 10 pz Ryd( 2p) 0.00027 2.58479 208 H 11 S Val( 1S) 0.57310 -0.12118 209 H 11 S Ryd( 2S) 0.00072 1.28628 210 H 11 S Ryd( 3S) 0.00018 1.41424 211 H 11 px Ryd( 2p) 0.00052 1.69019 212 H 11 py Ryd( 2p) 0.00017 2.28348 213 H 11 pz Ryd( 2p) 0.00027 2.58479 214 H 12 S Val( 1S) 0.75407 -0.13978 215 H 12 S Ryd( 2S) 0.00071 1.11020 216 H 12 S Ryd( 3S) 0.00013 1.55376 217 H 12 px Ryd( 2p) 0.00022 1.76328 218 H 12 py Ryd( 2p) 0.00012 2.49770 219 H 12 pz Ryd( 2p) 0.00036 2.62470 220 H 13 S Val( 1S) 0.73700 -0.11423 221 H 13 S Ryd( 2S) 0.00086 1.11381 222 H 13 S Ryd( 3S) 0.00014 1.54083 223 H 13 px Ryd( 2p) 0.00018 1.78730 224 H 13 py Ryd( 2p) 0.00013 2.48885 225 H 13 pz Ryd( 2p) 0.00035 2.64233 226 N 14 S Cor( 1S) 1.99957 -14.57531 227 N 14 S Val( 2S) 1.09488 -0.69467 228 N 14 S Ryd( 4S) 0.00714 0.97779 229 N 14 S Ryd( 3S) 0.00038 0.81634 230 N 14 S Ryd( 5S) 0.00001 34.92163 231 N 14 px Val( 2p) 1.16144 -0.47125 232 N 14 px Ryd( 4p) 0.00552 0.65028 233 N 14 px Ryd( 3p) 0.00090 0.42729 234 N 14 px Ryd( 5p) 0.00004 3.68086 235 N 14 py Val( 2p) 1.16821 -0.46643 236 N 14 py Ryd( 4p) 0.00732 0.68150 237 N 14 py Ryd( 3p) 0.00108 0.50061 238 N 14 py Ryd( 5p) 0.00003 3.77539 239 N 14 pz Val( 2p) 0.99895 -0.42142 240 N 14 pz Ryd( 4p) 0.01941 0.83795 241 N 14 pz Ryd( 3p) 0.00019 0.37661 242 N 14 pz Ryd( 5p) 0.00004 4.43928 243 N 14 dxy Ryd( 3d) 0.00066 1.70994 244 N 14 dxy Ryd( 4d) 0.00011 4.41532 245 N 14 dxz Ryd( 3d) 0.00439 2.01580 246 N 14 dxz Ryd( 4d) 0.00006 4.43763 247 N 14 dyz Ryd( 3d) 0.00479 2.10290 248 N 14 dyz Ryd( 4d) 0.00009 4.50781 249 N 14 dx2y2 Ryd( 3d) 0.00052 1.68593 250 N 14 dx2y2 Ryd( 4d) 0.00001 4.33270 251 N 14 dz2 Ryd( 3d) 0.00449 2.36390 252 N 14 dz2 Ryd( 4d) 0.00010 4.70739 253 O 15 S Cor( 1S) 1.99978 -19.10204 254 O 15 S Val( 2S) 1.74212 -1.06370 255 O 15 S Ryd( 3S) 0.00160 1.14941 256 O 15 S Ryd( 4S) 0.00019 1.80440 257 O 15 S Ryd( 5S) 0.00000 49.20500 258 O 15 px Val( 2p) 1.54513 -0.44269 259 O 15 px Ryd( 3p) 0.00208 0.53381 260 O 15 px Ryd( 4p) 0.00012 0.79285 261 O 15 px Ryd( 5p) 0.00001 4.80907 262 O 15 py Val( 2p) 1.61891 -0.44417 263 O 15 py Ryd( 3p) 0.00214 0.59256 264 O 15 py Ryd( 4p) 0.00015 0.80805 265 O 15 py Ryd( 5p) 0.00001 4.85755 266 O 15 pz Val( 2p) 1.38970 -0.43047 267 O 15 pz Ryd( 3p) 0.00195 0.58472 268 O 15 pz Ryd( 4p) 0.00013 0.82541 269 O 15 pz Ryd( 5p) 0.00007 5.11052 270 O 15 dxy Ryd( 3d) 0.00111 1.55821 271 O 15 dxy Ryd( 4d) 0.00001 6.59619 272 O 15 dxz Ryd( 3d) 0.00346 1.77096 273 O 15 dxz Ryd( 4d) 0.00003 6.74408 274 O 15 dyz Ryd( 3d) 0.00362 1.83700 275 O 15 dyz Ryd( 4d) 0.00003 6.78274 276 O 15 dx2y2 Ryd( 3d) 0.00140 1.51738 277 O 15 dx2y2 Ryd( 4d) 0.00002 6.56712 278 O 15 dz2 Ryd( 3d) 0.00503 1.99423 279 O 15 dz2 Ryd( 4d) 0.00005 6.88430 280 O 16 S Cor( 1S) 1.99978 -19.10204 281 O 16 S Val( 2S) 1.74212 -1.06370 282 O 16 S Ryd( 3S) 0.00160 1.14941 283 O 16 S Ryd( 4S) 0.00019 1.80440 284 O 16 S Ryd( 5S) 0.00000 49.20500 285 O 16 px Val( 2p) 1.54513 -0.44269 286 O 16 px Ryd( 3p) 0.00208 0.53381 287 O 16 px Ryd( 4p) 0.00012 0.79285 288 O 16 px Ryd( 5p) 0.00001 4.80907 289 O 16 py Val( 2p) 1.61891 -0.44417 290 O 16 py Ryd( 3p) 0.00214 0.59256 291 O 16 py Ryd( 4p) 0.00015 0.80805 292 O 16 py Ryd( 5p) 0.00001 4.85755 293 O 16 pz Val( 2p) 1.38970 -0.43047 294 O 16 pz Ryd( 3p) 0.00195 0.58472 295 O 16 pz Ryd( 4p) 0.00013 0.82541 296 O 16 pz Ryd( 5p) 0.00007 5.11052 297 O 16 dxy Ryd( 3d) 0.00111 1.55821 298 O 16 dxy Ryd( 4d) 0.00001 6.59619 299 O 16 dxz Ryd( 3d) 0.00346 1.77096 300 O 16 dxz Ryd( 4d) 0.00003 6.74408 301 O 16 dyz Ryd( 3d) 0.00362 1.83700 302 O 16 dyz Ryd( 4d) 0.00003 6.78274 303 O 16 dx2y2 Ryd( 3d) 0.00140 1.51738 304 O 16 dx2y2 Ryd( 4d) 0.00002 6.56712 305 O 16 dz2 Ryd( 3d) 0.00503 1.99423 306 O 16 dz2 Ryd( 4d) 0.00005 6.88430 307 H 17 S Val( 1S) 0.69696 -0.15787 308 H 17 S Ryd( 2S) 0.00103 0.67005 309 H 17 S Ryd( 3S) 0.00006 1.87140 310 H 17 px Ryd( 2p) 0.00034 2.59562 311 H 17 py Ryd( 2p) 0.00014 2.24289 312 H 17 pz Ryd( 2p) 0.00015 2.09364 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom N 9 Population inversion found on atom N 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18271 1.99897 4.15973 0.02401 6.18271 C 2 -0.03532 1.99910 4.01506 0.02115 6.03532 C 3 -0.25525 1.99899 4.23618 0.02007 6.25525 C 4 0.34093 1.99916 3.63721 0.02270 5.65907 C 5 -0.25525 1.99899 4.23618 0.02007 6.25525 C 6 -0.03532 1.99910 4.01506 0.02115 6.03532 H 7 0.26135 0.00000 0.73700 0.00165 0.73865 H 8 0.24438 0.00000 0.75407 0.00155 0.75562 N 9 -0.62188 1.99932 5.60683 0.01572 7.62188 H 10 0.42503 0.00000 0.57310 0.00187 0.57497 H 11 0.42503 0.00000 0.57310 0.00187 0.57497 H 12 0.24438 0.00000 0.75407 0.00155 0.75562 H 13 0.26135 0.00000 0.73700 0.00165 0.73865 N 14 0.51964 1.99957 4.42348 0.05732 6.48036 O 15 -0.31885 1.99978 6.29586 0.02321 8.31885 O 16 -0.31885 1.99978 6.29586 0.02321 8.31885 H 17 0.30133 0.00000 0.69696 0.00172 0.69867 ======================================================================= * Total * 1.00000 19.99276 51.74678 0.26046 72.00000 Natural Population -------------------------------------------------------- Core 19.99276 ( 99.9638% of 20) Valence 51.74678 ( 99.5130% of 52) Natural Minimal Basis 71.73954 ( 99.6383% of 72) Natural Rydberg Basis 0.26046 ( 0.3617% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 3.16)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.97)2p( 3.04)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 4 [core]2S( 0.86)2p( 2.77)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 6 [core]2S( 0.97)2p( 3.04)4p( 0.01) H 7 1S( 0.74) H 8 1S( 0.75) N 9 [core]2S( 1.29)2p( 4.32)3d( 0.01) H 10 1S( 0.57) H 11 1S( 0.57) H 12 1S( 0.75) H 13 1S( 0.74) N 14 [core]2S( 1.09)2p( 3.33)4S( 0.01)3d( 0.01)4p( 0.03) O 15 [core]2S( 1.74)2p( 4.55)3p( 0.01)3d( 0.01) O 16 [core]2S( 1.74)2p( 4.55)3p( 0.01)3d( 0.01) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 68.26510 3.73490 10 20 0 6 6 6 0.75 2(2) 1.90 68.26510 3.73490 10 20 0 6 6 6 0.75 3(1) 1.80 70.22137 1.77863 10 21 0 5 1 3 0.56 4(2) 1.80 70.22137 1.77863 10 21 0 5 1 3 0.56 5(1) 1.70 70.22137 1.77863 10 21 0 5 1 3 0.56 6(2) 1.70 70.22137 1.77863 10 21 0 5 1 3 0.56 7(1) 1.60 70.22137 1.77863 10 21 0 5 1 3 0.56 8(2) 1.60 70.22137 1.77863 10 21 0 5 1 3 0.56 9(1) 1.50 69.81365 2.18635 10 20 0 6 1 3 0.56 10(2) 1.50 69.81365 2.18635 10 20 0 6 1 3 0.56 11(1) 1.80 70.22137 1.77863 10 21 0 5 1 3 0.56 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 19.99277 ( 99.964% of 20) Valence Lewis 50.22860 ( 96.593% of 52) ================== ============================ Total Lewis 70.22137 ( 97.530% of 72) ----------------------------------------------------- Valence non-Lewis 1.61799 ( 2.247% of 72) Rydberg non-Lewis 0.16064 ( 0.223% of 72) ================== ============================ Total non-Lewis 1.77863 ( 2.470% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97598) BD ( 1) C 1 - C 2 ( 51.99%) 0.7211* C 1 s( 30.82%)p 2.24( 69.09%)d 0.00( 0.09%) 0.0001 0.5550 0.0131 -0.0032 -0.0001 -0.0835 -0.0057 0.0029 -0.0017 -0.4291 -0.0136 0.0050 0.0003 0.7066 -0.0160 -0.0054 -0.0025 0.0061 0.0001 -0.0038 -0.0003 -0.0188 -0.0054 -0.0109 0.0041 0.0170 0.0021 ( 48.01%) 0.6929* C 2 s( 31.93%)p 2.13( 67.95%)d 0.00( 0.13%) 0.0001 0.5650 -0.0023 -0.0041 -0.0005 0.0328 -0.0047 0.0004 0.0014 0.4459 -0.0274 0.0043 -0.0025 -0.6917 -0.0131 -0.0122 0.0021 -0.0018 0.0008 -0.0025 0.0004 -0.0132 -0.0078 -0.0147 0.0049 0.0277 -0.0006 2. (1.97598) BD ( 1) C 1 - C 6 ( 51.99%) 0.7211* C 1 s( 30.82%)p 2.24( 69.09%)d 0.00( 0.09%) 0.0001 0.5550 0.0131 -0.0032 -0.0001 -0.0835 -0.0057 0.0029 -0.0017 -0.4291 -0.0136 0.0050 0.0003 -0.7066 0.0160 0.0054 0.0025 0.0061 0.0001 0.0038 0.0003 0.0188 0.0054 -0.0109 0.0041 0.0170 0.0021 ( 48.01%) 0.6929* C 6 s( 31.93%)p 2.13( 67.95%)d 0.00( 0.13%) 0.0001 0.5650 -0.0023 -0.0041 -0.0005 0.0328 -0.0047 0.0004 0.0014 0.4459 -0.0274 0.0043 -0.0025 0.6917 0.0131 0.0122 -0.0021 -0.0018 0.0008 0.0025 -0.0004 0.0132 0.0078 -0.0147 0.0049 0.0277 -0.0006 3. (1.96671) BD ( 1) C 1 - N 14 ( 38.45%) 0.6201* C 1 s( 17.78%)p 4.61( 82.05%)d 0.01( 0.17%) -0.0002 0.4216 -0.0002 0.0053 0.0007 -0.6160 0.0005 -0.0032 -0.0007 0.6640 -0.0039 0.0053 -0.0027 0.0000 -0.0000 0.0000 0.0000 -0.0359 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0015 -0.0012 -0.0193 -0.0050 ( 61.55%) 0.7845* N 14 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0003 0.5566 0.0505 0.0007 0.0003 0.5251 0.0131 -0.0128 0.0001 -0.6405 -0.0240 0.0192 0.0005 -0.0004 0.0000 -0.0000 0.0000 -0.0098 -0.0023 -0.0003 0.0000 -0.0003 0.0000 -0.0028 0.0002 -0.0197 0.0006 4. (1.90987) BD ( 1) C 1 - H 17 ( 64.15%) 0.8010* C 1 s( 20.62%)p 3.84( 79.27%)d 0.01( 0.11%) -0.0001 0.4537 -0.0195 0.0050 -0.0004 0.7773 0.0052 0.0039 0.0046 0.4339 0.0100 0.0014 0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0237 0.0023 0.0000 0.0000 -0.0000 -0.0000 0.0159 0.0001 -0.0164 -0.0011 ( 35.85%) 0.5987* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0000 -0.0181 -0.0083 0.0000 5. (1.98039) BD ( 1) C 2 - C 3 ( 49.25%) 0.7018* C 2 s( 38.08%)p 1.62( 61.80%)d 0.00( 0.12%) 0.0000 0.6167 -0.0201 0.0006 0.0012 0.0014 0.0025 0.0008 -0.0007 -0.7848 0.0190 -0.0097 -0.0031 -0.0017 -0.0403 -0.0056 -0.0017 -0.0006 0.0005 -0.0019 0.0010 0.0058 -0.0004 -0.0315 -0.0042 -0.0071 -0.0097 ( 50.75%) 0.7124* C 3 s( 38.06%)p 1.62( 61.83%)d 0.00( 0.11%) -0.0000 0.6165 -0.0230 0.0014 -0.0000 0.0022 0.0004 -0.0004 0.0003 0.7851 -0.0177 -0.0097 0.0020 0.0136 -0.0367 0.0033 -0.0011 0.0005 -0.0003 -0.0005 0.0004 -0.0082 0.0003 -0.0291 -0.0057 -0.0031 -0.0108 6. (1.80113) BD ( 2) C 2 - C 3 ( 44.22%) 0.6650* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0001 -0.0052 -0.0002 0.0017 0.0001 0.9985 0.0090 -0.0113 0.0036 -0.0026 -0.0006 -0.0009 0.0012 0.0412 0.0035 -0.0008 0.0002 -0.0260 -0.0076 -0.0154 0.0052 0.0000 -0.0000 0.0032 -0.0011 -0.0016 0.0011 ( 55.78%) 0.7468* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0001 0.0029 0.0012 0.0004 0.0004 0.9990 0.0120 0.0123 0.0053 -0.0056 0.0006 0.0009 0.0000 0.0286 -0.0008 0.0012 -0.0004 0.0186 0.0049 -0.0193 0.0031 -0.0000 0.0008 0.0005 -0.0002 -0.0011 0.0003 7. (1.97382) BD ( 1) C 2 - H 13 ( 63.02%) 0.7939* C 2 s( 29.84%)p 2.35( 70.11%)d 0.00( 0.05%) -0.0003 0.5460 0.0174 0.0028 -0.0006 -0.0258 0.0026 -0.0014 0.0009 0.4269 0.0085 -0.0014 -0.0017 0.7197 0.0110 -0.0063 -0.0007 0.0009 -0.0016 0.0003 -0.0008 0.0132 0.0088 -0.0054 0.0007 0.0126 0.0056 ( 36.98%) 0.6081* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 0.0005 0.0015 -0.0105 -0.0191 8. (1.97239) BD ( 1) C 3 - C 4 ( 48.22%) 0.6944* C 3 s( 31.96%)p 2.12( 67.88%)d 0.00( 0.16%) 0.0001 0.5653 -0.0037 -0.0024 0.0013 0.0160 0.0004 0.0001 -0.0001 -0.4320 0.0322 0.0042 0.0038 -0.7005 -0.0090 0.0123 0.0003 -0.0002 0.0000 -0.0009 0.0001 0.0182 0.0088 -0.0181 0.0056 0.0287 0.0018 ( 51.78%) 0.7196* C 4 s( 35.01%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5916 0.0106 -0.0011 -0.0002 0.0023 0.0002 -0.0000 -0.0001 0.3859 0.0262 -0.0050 -0.0003 0.7070 0.0032 -0.0063 -0.0027 0.0001 -0.0000 -0.0003 -0.0001 0.0049 0.0118 -0.0058 0.0021 0.0131 0.0075 9. (1.97497) BD ( 1) C 3 - H 12 ( 62.25%) 0.7890* C 3 s( 29.84%)p 2.35( 70.12%)d 0.00( 0.04%) -0.0004 0.5458 0.0217 0.0006 -0.0011 -0.0244 -0.0002 -0.0002 0.0000 -0.4410 -0.0202 -0.0012 0.0008 0.7111 0.0034 0.0044 -0.0034 0.0006 0.0002 -0.0008 -0.0004 -0.0114 -0.0103 -0.0085 0.0010 0.0096 0.0056 ( 37.75%) 0.6144* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0009 0.0008 0.0100 -0.0191 10. (1.97239) BD ( 1) C 4 - C 5 ( 51.78%) 0.7196* C 4 s( 35.01%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5916 0.0106 -0.0011 -0.0002 0.0023 0.0002 -0.0000 -0.0001 0.3859 0.0262 -0.0050 -0.0003 -0.7070 -0.0032 0.0063 0.0027 0.0001 -0.0000 0.0003 0.0001 -0.0049 -0.0118 -0.0058 0.0021 0.0131 0.0075 ( 48.22%) 0.6944* C 5 s( 31.96%)p 2.12( 67.88%)d 0.00( 0.16%) 0.0001 0.5653 -0.0037 -0.0024 0.0013 0.0160 0.0004 0.0001 -0.0001 -0.4320 0.0322 0.0042 0.0038 0.7005 0.0090 -0.0123 -0.0003 -0.0002 0.0000 0.0009 -0.0001 -0.0182 -0.0088 -0.0181 0.0056 0.0287 0.0018 11. (1.99270) BD ( 1) C 4 - N 9 ( 39.56%) 0.6290* C 4 s( 29.73%)p 2.36( 70.18%)d 0.00( 0.09%) 0.0000 0.5443 -0.0325 0.0023 0.0000 0.0112 -0.0000 0.0005 0.0002 -0.8365 0.0435 0.0067 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0196 -0.0170 -0.0005 -0.0157 ( 60.44%) 0.7774* N 9 s( 41.96%)p 1.38( 57.83%)d 0.01( 0.21%) 0.0000 0.6477 0.0087 -0.0028 0.0002 0.0244 0.0001 0.0001 0.0001 0.7599 -0.0108 -0.0100 0.0029 0.0000 0.0000 -0.0000 -0.0000 0.0009 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0426 -0.0002 -0.0172 -0.0022 12. (1.96442) BD ( 2) C 4 - N 9 ( 25.58%) 0.5057* C 4 s( 0.01%)p 1.00( 99.84%)d 0.00( 0.15%) 0.0000 -0.0088 0.0007 0.0008 0.0005 0.9988 0.0032 0.0233 0.0104 0.0075 -0.0012 -0.0006 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0337 -0.0202 0.0000 0.0000 -0.0000 -0.0000 0.0004 -0.0005 -0.0000 0.0002 ( 74.42%) 0.8627* N 9 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0000 -0.0097 -0.0006 0.0002 0.0000 0.9993 0.0099 0.0051 0.0026 -0.0237 0.0002 0.0004 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0231 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0009 0.0001 0.0003 0.0001 13. (1.98039) BD ( 1) C 5 - C 6 ( 50.75%) 0.7124* C 5 s( 38.06%)p 1.62( 61.83%)d 0.00( 0.11%) -0.0000 0.6165 -0.0230 0.0014 -0.0000 0.0022 0.0004 -0.0004 0.0003 0.7851 -0.0177 -0.0097 0.0020 -0.0136 0.0367 -0.0033 0.0011 0.0005 -0.0003 0.0005 -0.0004 0.0082 -0.0003 -0.0291 -0.0057 -0.0031 -0.0108 ( 49.25%) 0.7018* C 6 s( 38.08%)p 1.62( 61.80%)d 0.00( 0.12%) 0.0000 0.6167 -0.0201 0.0006 0.0012 0.0014 0.0025 0.0008 -0.0007 -0.7848 0.0190 -0.0097 -0.0031 0.0017 0.0403 0.0056 0.0017 -0.0006 0.0005 0.0019 -0.0010 -0.0058 0.0004 -0.0315 -0.0042 -0.0071 -0.0097 14. (1.80113) BD ( 2) C 5 - C 6 ( 55.78%) 0.7468* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0001 0.0029 0.0012 0.0004 0.0004 0.9990 0.0120 0.0123 0.0053 -0.0056 0.0006 0.0009 0.0000 -0.0286 0.0008 -0.0012 0.0004 0.0186 0.0049 0.0193 -0.0031 0.0000 -0.0008 0.0005 -0.0002 -0.0011 0.0003 ( 44.22%) 0.6650* C 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0001 -0.0052 -0.0002 0.0017 0.0001 0.9985 0.0090 -0.0113 0.0036 -0.0026 -0.0006 -0.0009 0.0012 -0.0412 -0.0035 0.0008 -0.0002 -0.0260 -0.0076 0.0154 -0.0052 -0.0000 0.0000 0.0032 -0.0011 -0.0016 0.0011 15. (1.97497) BD ( 1) C 5 - H 8 ( 62.25%) 0.7890* C 5 s( 29.84%)p 2.35( 70.12%)d 0.00( 0.04%) 0.0004 -0.5458 -0.0217 -0.0006 0.0011 0.0244 0.0002 0.0002 -0.0000 0.4410 0.0202 0.0012 -0.0008 0.7111 0.0034 0.0044 -0.0034 -0.0006 -0.0002 -0.0008 -0.0004 -0.0114 -0.0103 0.0085 -0.0010 -0.0096 -0.0056 ( 37.75%) 0.6144* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0009 -0.0008 -0.0100 -0.0191 16. (1.97382) BD ( 1) C 6 - H 7 ( 63.02%) 0.7939* C 6 s( 29.84%)p 2.35( 70.11%)d 0.00( 0.05%) 0.0003 -0.5460 -0.0174 -0.0028 0.0006 0.0258 -0.0026 0.0014 -0.0009 -0.4269 -0.0085 0.0014 0.0017 0.7197 0.0110 -0.0063 -0.0007 -0.0009 0.0016 0.0003 -0.0008 0.0132 0.0088 0.0054 -0.0007 -0.0126 -0.0056 ( 36.98%) 0.6081* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 -0.0005 -0.0015 0.0105 -0.0191 17. (1.98840) BD ( 1) N 9 - H 10 ( 71.51%) 0.8456* N 9 s( 28.92%)p 2.45( 70.96%)d 0.00( 0.13%) 0.0003 -0.5377 0.0046 -0.0014 0.0001 0.0056 -0.0003 0.0001 -0.0000 0.4576 -0.0215 0.0049 -0.0018 0.7068 0.0068 -0.0020 -0.0023 -0.0003 0.0000 -0.0005 -0.0000 -0.0189 -0.0042 0.0077 -0.0015 -0.0290 0.0014 ( 28.49%) 0.5337* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0033 -0.0001 -0.0002 -0.0088 -0.0190 18. (1.98840) BD ( 1) N 9 - H 11 ( 71.51%) 0.8456* N 9 s( 28.92%)p 2.45( 70.96%)d 0.00( 0.13%) 0.0003 -0.5377 0.0046 -0.0014 0.0001 0.0056 -0.0003 0.0001 -0.0000 0.4576 -0.0215 0.0049 -0.0018 -0.7068 -0.0068 0.0020 0.0023 -0.0003 0.0000 0.0005 0.0000 0.0189 0.0042 0.0077 -0.0015 -0.0290 0.0014 ( 28.49%) 0.5337* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0033 -0.0001 -0.0002 -0.0088 0.0190 19. (1.99481) BD ( 1) N 14 - O 15 ( 48.54%) 0.6967* N 14 s( 31.32%)p 2.19( 68.58%)d 0.00( 0.10%) 0.0000 0.5589 -0.0286 -0.0004 -0.0004 -0.4028 0.0208 -0.0056 -0.0002 0.1541 -0.0357 0.0002 -0.0019 0.7044 -0.0423 -0.0061 -0.0016 -0.0049 -0.0011 -0.0213 -0.0039 0.0121 0.0053 0.0029 -0.0002 0.0173 0.0063 ( 51.46%) 0.7173* O 15 s( 24.08%)p 3.13( 75.47%)d 0.02( 0.45%) 0.0000 0.4901 -0.0240 0.0055 -0.0001 0.0536 -0.0034 -0.0051 0.0001 -0.4257 0.0082 0.0022 0.0003 -0.7548 0.0289 0.0067 -0.0008 -0.0085 -0.0005 -0.0196 -0.0016 0.0426 0.0026 -0.0091 0.0001 0.0461 0.0034 20. (1.98788) BD ( 2) N 14 - O 15 ( 41.01%) 0.6404* N 14 s( 3.25%)p29.74( 96.54%)d 0.07( 0.22%) -0.0001 0.1797 -0.0131 -0.0005 -0.0003 0.6743 0.0345 0.0129 0.0037 0.7081 0.0107 0.0107 0.0021 0.0872 -0.0057 0.0029 -0.0007 0.0016 0.0004 0.0310 -0.0007 0.0309 -0.0015 -0.0148 -0.0020 0.0068 0.0014 ( 58.99%) 0.7681* O 15 s( 1.29%)p76.40( 98.37%)d 0.26( 0.34%) -0.0000 0.1133 -0.0057 0.0012 -0.0000 0.8134 -0.0093 0.0077 -0.0012 0.5403 -0.0062 0.0066 -0.0010 -0.1727 0.0075 0.0028 -0.0002 -0.0094 0.0001 -0.0439 -0.0014 -0.0215 -0.0005 0.0284 -0.0003 0.0103 0.0009 21. (1.99118) BD ( 1) N 14 - O 16 ( 48.30%) 0.6950* N 14 s( 34.15%)p 1.92( 65.74%)d 0.00( 0.11%) 0.0000 0.5836 -0.0304 -0.0004 -0.0004 -0.3217 0.0251 -0.0040 0.0003 0.2429 -0.0345 0.0015 -0.0016 -0.7009 0.0420 0.0064 0.0016 -0.0047 -0.0010 0.0238 0.0039 -0.0097 -0.0055 0.0011 -0.0004 0.0182 0.0066 ( 51.70%) 0.7190* O 16 s( 23.90%)p 3.17( 75.65%)d 0.02( 0.45%) 0.0000 0.4883 -0.0239 0.0055 -0.0001 0.0410 -0.0033 -0.0052 0.0001 -0.4340 0.0083 0.0021 0.0003 0.7520 -0.0288 -0.0066 0.0008 -0.0083 -0.0005 0.0189 0.0015 -0.0429 -0.0026 -0.0096 0.0001 0.0459 0.0034 22. (1.99897) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 23. (1.99910) 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 0.0003 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 24. (1.99899) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -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 25. (1.99916) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 26. (1.99899) CR ( 1) C 5 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 -0.0004 -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 27. (1.99910) CR ( 1) C 6 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 -0.0003 -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 28. (1.99932) CR ( 1) N 9 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 29. (1.99957) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 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 30. (1.99978) CR ( 1) O 15 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 -0.0000 -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 31. (1.99978) 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 -0.0000 -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 32. (1.97759) LP ( 1) O 15 s( 74.53%)p 0.34( 25.43%)d 0.00( 0.04%) -0.0004 0.8633 0.0082 -0.0013 0.0000 -0.1146 0.0025 -0.0007 -0.0006 0.1423 -0.0030 0.0013 0.0008 0.4700 -0.0046 -0.0015 0.0014 0.0043 0.0003 0.0076 0.0001 -0.0095 -0.0002 0.0011 -0.0000 -0.0145 -0.0006 33. (1.86568) LP ( 2) O 15 s( 0.13%)p99.99( 99.65%)d 1.79( 0.23%) 0.0001 0.0354 0.0037 0.0011 0.0001 -0.5646 -0.0087 -0.0002 -0.0002 0.7094 0.0079 -0.0019 -0.0003 -0.4173 -0.0099 0.0009 0.0014 0.0209 -0.0009 0.0155 -0.0004 -0.0190 0.0003 0.0044 0.0001 0.0346 -0.0027 34. (1.97759) LP ( 1) O 16 s( 74.54%)p 0.34( 25.42%)d 0.00( 0.04%) -0.0004 0.8633 0.0082 -0.0013 0.0000 -0.1143 0.0025 -0.0007 -0.0006 0.1425 -0.0030 0.0013 0.0008 -0.4699 0.0045 0.0015 -0.0014 0.0043 0.0003 -0.0076 -0.0001 0.0095 0.0002 0.0011 -0.0000 -0.0145 -0.0006 35. (1.86568) LP ( 2) O 16 s( 0.13%)p99.99( 99.65%)d 1.78( 0.23%) 0.0001 0.0354 0.0037 0.0011 0.0001 -0.5643 -0.0087 -0.0001 -0.0002 0.7096 0.0079 -0.0019 -0.0003 0.4173 0.0099 -0.0009 -0.0014 0.0209 -0.0009 -0.0155 0.0004 0.0190 -0.0003 0.0044 0.0001 0.0346 -0.0027 36. (1.40031) LP ( 3) O 16 s( 1.46%)p67.39( 98.22%)d 0.22( 0.32%) -0.0000 0.1206 -0.0057 0.0009 -0.0000 0.8145 0.0021 0.0061 -0.0008 0.5335 0.0026 0.0047 -0.0008 0.1843 -0.0077 -0.0029 0.0004 -0.0096 0.0003 0.0426 -0.0000 0.0195 -0.0007 0.0289 -0.0015 0.0109 0.0009 37. (0.00684) RY*( 1) C 1 s( 0.00%)p 1.00( 96.85%)d 0.03( 3.15%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0244 0.9808 0.0513 -0.0569 0.0000 0.0000 -0.0085 0.0534 0.1102 -0.1283 -0.0000 0.0000 0.0000 0.0000 38. (0.00515) RY*( 2) C 1 s( 0.33%)p99.99( 91.83%)d23.44( 7.83%) 0.0000 -0.0128 -0.0227 0.0483 0.0181 0.0128 -0.0469 0.0231 -0.0233 0.0146 -0.9542 0.0608 -0.0227 -0.0000 -0.0000 -0.0000 -0.0000 -0.0164 -0.0360 -0.0000 -0.0000 -0.0000 0.0000 -0.0462 0.0866 -0.0025 0.2591 39. (0.00180) RY*( 3) C 1 s( 60.40%)p 0.39( 23.70%)d 0.26( 15.91%) 0.0000 -0.0039 0.7419 0.2313 0.0002 0.0205 0.4563 0.0658 0.0820 0.0067 -0.0654 0.0618 -0.0954 -0.0000 0.0000 -0.0000 -0.0000 -0.1768 -0.2618 -0.0000 0.0000 -0.0000 -0.0000 -0.1124 -0.0665 -0.0174 -0.2048 40. (0.00109) RY*( 4) C 1 s( 5.27%)p 8.61( 45.33%)d 9.38( 49.40%) 0.0000 -0.0058 0.2045 -0.1035 -0.0095 0.0332 -0.5495 0.2559 -0.1653 0.0039 0.0684 0.2269 0.0371 0.0000 -0.0000 0.0000 0.0000 -0.5485 0.1151 0.0000 0.0000 0.0000 0.0000 -0.4175 -0.0579 -0.0404 0.0263 41. (0.00075) RY*( 5) C 1 s( 8.96%)p 2.63( 23.55%)d 7.54( 67.50%) 0.0000 -0.0078 0.2967 -0.0365 -0.0121 -0.0190 -0.2459 -0.0266 0.1074 0.0207 0.0816 0.3940 -0.0077 0.0000 -0.0000 0.0000 0.0000 0.7259 -0.0235 0.0000 0.0000 0.0000 0.0000 -0.2971 0.0599 -0.1570 0.1759 42. (0.00058) RY*( 6) C 1 s( 0.00%)p 1.00( 16.00%)d 5.25( 84.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0047 0.0242 0.3988 0.0168 -0.0000 -0.0000 0.8614 0.1650 -0.1893 0.1872 0.0000 -0.0000 -0.0000 -0.0000 43. (0.00051) RY*( 7) C 1 s( 0.00%)p 1.00( 54.80%)d 0.82( 45.20%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0194 -0.0575 0.7367 0.0393 -0.0000 0.0000 -0.2828 -0.0347 0.5294 0.3009 0.0000 -0.0000 -0.0000 -0.0000 44. (0.00040) RY*( 8) C 1 s( 9.12%)p 1.35( 12.32%)d 8.61( 78.55%) 0.0000 -0.0053 -0.1710 0.2473 -0.0280 -0.0036 -0.0999 0.2225 0.1534 0.0254 -0.0739 0.1486 0.1098 0.0000 -0.0000 0.0000 -0.0000 0.1569 -0.0963 -0.0000 0.0000 0.0000 0.0000 -0.1541 -0.2256 0.7534 -0.3307 45. (0.00035) RY*( 9) C 1 s( 0.00%)p 1.00( 35.09%)d 1.85( 64.91%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0136 -0.0849 -0.2022 0.5502 0.0000 -0.0000 0.2872 0.1200 0.6226 -0.4056 0.0000 -0.0000 0.0000 -0.0000 46. (0.00024) RY*(10) C 1 s( 22.12%)p 0.55( 12.11%)d 2.97( 65.76%) 0.0000 0.0001 -0.0743 0.4638 -0.0248 0.0032 0.0443 -0.0199 0.1341 0.0059 0.1857 -0.2567 -0.0191 0.0000 -0.0000 0.0000 -0.0000 -0.0883 -0.0506 0.0000 0.0000 0.0000 0.0000 -0.3532 0.5703 0.1755 0.4080 47. (0.00010) RY*(11) C 1 s( 21.77%)p 2.82( 61.48%)d 0.77( 16.74%) -0.0000 -0.0003 0.1625 0.4374 0.0037 0.0078 -0.1847 -0.6747 -0.0894 -0.0036 -0.0032 0.2446 0.2401 0.0000 -0.0000 -0.0000 -0.0000 -0.1192 0.2911 0.0000 0.0000 0.0000 0.0000 0.2307 -0.0850 0.0894 0.0061 48. (0.00011) RY*(12) C 1 s( 8.14%)p 7.84( 63.79%)d 3.45( 28.07%) 0.0000 0.0005 0.2561 -0.1079 0.0644 0.0033 -0.4439 -0.1358 0.1123 0.0125 0.0288 -0.2049 -0.6057 -0.0000 0.0000 0.0000 0.0000 -0.0052 -0.2360 -0.0000 -0.0000 -0.0000 -0.0000 0.3609 0.0480 0.2877 0.0983 49. (0.00009) RY*(13) C 1 s( 0.00%)p 1.00( 22.43%)d 3.46( 77.57%) 50. (0.00003) RY*(14) C 1 s( 15.18%)p 2.30( 34.94%)d 3.29( 49.88%) 51. (0.00002) RY*(15) C 1 s( 0.00%)p 1.00( 49.95%)d 1.00( 50.05%) 52. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 24.96%)d 3.01( 75.04%) 53. (0.00001) RY*(17) C 1 s( 25.11%)p 1.69( 42.51%)d 1.29( 32.38%) 54. (0.00000) RY*(18) C 1 s( 13.63%)p 3.15( 42.87%)d 3.19( 43.50%) 55. (0.00001) RY*(19) C 1 s( 10.66%)p 7.99( 85.21%)d 0.39( 4.14%) 56. (0.00000) RY*(20) C 1 s( 0.73%)p 5.90( 4.29%)d99.99( 94.99%) 57. (0.00000) RY*(21) C 1 s( 96.86%)p 0.01( 0.84%)d 0.02( 2.30%) 58. (0.00000) RY*(22) C 1 s( 1.68%)p33.14( 55.64%)d25.43( 42.68%) 59. (0.00536) RY*( 1) C 2 s( 0.30%)p99.99( 91.02%)d29.05( 8.68%) 0.0000 -0.0190 0.0448 -0.0211 0.0133 0.0020 0.0259 0.0080 0.0029 0.0120 -0.5190 0.0133 -0.0292 0.0273 -0.7966 -0.0539 -0.0272 0.0256 0.0199 0.0137 -0.0124 0.0777 -0.2517 0.0690 -0.0761 -0.0193 -0.0715 60. (0.00367) RY*( 2) C 2 s( 0.73%)p99.99( 96.49%)d 3.84( 2.79%) -0.0000 -0.0088 0.0739 0.0377 0.0171 0.0061 -0.5356 0.0050 -0.0175 0.0279 0.6936 -0.0493 -0.0739 -0.0095 -0.4280 -0.0647 0.0191 -0.0321 0.0564 -0.0249 -0.0402 0.0208 -0.0484 0.0784 -0.0606 -0.0936 0.0091 61. (0.00198) RY*( 3) C 2 s( 30.72%)p 2.14( 65.72%)d 0.12( 3.56%) -0.0000 0.0128 0.5538 0.0042 0.0180 0.0066 -0.6412 0.0805 -0.0225 -0.0304 -0.3952 0.0864 0.1188 0.0025 0.2325 0.0707 -0.0344 -0.0019 0.0612 0.0161 -0.0787 -0.1284 0.0693 0.0089 -0.0061 -0.0632 0.0050 62. (0.00075) RY*( 4) C 2 s( 17.99%)p 2.38( 42.78%)d 2.18( 39.22%) 0.0000 -0.0092 0.3725 -0.2016 -0.0219 -0.0109 0.2099 0.0777 0.0166 -0.0067 0.1394 0.4860 0.1225 -0.0040 -0.0477 -0.3230 0.0070 -0.3470 -0.0215 -0.0811 0.1585 0.1341 -0.1719 -0.2556 0.2440 -0.0379 0.2566 63. (0.00051) RY*( 5) C 2 s( 4.25%)p 4.06( 17.23%)d18.48( 78.52%) -0.0000 0.0098 0.0304 0.2020 0.0256 -0.0174 0.1381 0.2709 -0.0204 0.0108 -0.0458 -0.2638 -0.0039 -0.0015 -0.0666 0.0340 0.0411 -0.5486 -0.0343 -0.1253 0.2388 -0.3604 0.1977 0.1082 -0.1842 -0.4340 0.0860 64. (0.00038) RY*( 6) C 2 s( 21.94%)p 1.47( 32.24%)d 2.09( 45.82%) -0.0000 0.0032 0.4504 -0.1066 0.0718 0.0124 0.3457 0.0691 -0.0503 -0.0017 0.1531 0.1035 -0.1865 -0.0085 -0.2106 0.2575 0.1254 0.3843 -0.1174 0.1993 -0.1287 -0.3087 0.3607 0.0316 0.0388 -0.0441 0.1032 65. (0.00026) RY*( 7) C 2 s( 31.27%)p 0.45( 14.11%)d 1.75( 54.62%) -0.0000 0.0030 -0.1326 0.5381 -0.0748 0.0078 -0.0201 -0.0773 -0.0592 0.0086 -0.0361 0.0991 0.1842 0.0009 0.0226 -0.1010 0.2745 0.3140 -0.0572 0.0788 -0.1632 -0.0971 -0.2399 -0.2184 0.0837 -0.4140 0.3439 66. (0.00023) RY*( 8) C 2 s( 13.53%)p 1.03( 13.99%)d 5.36( 72.48%) -0.0000 0.0203 0.3223 0.1760 -0.0027 0.0024 0.1852 0.1645 0.0470 -0.0091 0.1071 -0.1057 0.1409 -0.0224 0.1520 -0.0650 -0.0771 0.0474 -0.2227 0.3131 0.0139 0.4310 -0.2649 0.4766 -0.2843 -0.0934 -0.0462 67. (0.00015) RY*( 9) C 2 s( 18.33%)p 2.85( 52.33%)d 1.60( 29.34%) 0.0000 -0.0073 -0.0414 0.4155 0.0944 0.0019 -0.0763 0.4231 -0.1000 -0.0114 -0.0148 0.2637 -0.3791 0.0083 0.0263 0.1428 0.3061 -0.1046 -0.1259 -0.0017 0.1318 -0.0241 -0.1468 -0.0238 -0.0032 0.4708 -0.0697 68. (0.00009) RY*(10) C 2 s( 11.89%)p 1.98( 23.57%)d 5.43( 64.54%) 69. (0.00010) RY*(11) C 2 s( 12.33%)p 4.64( 57.18%)d 2.47( 30.49%) 70. (0.00006) RY*(12) C 2 s( 7.36%)p 3.85( 28.37%)d 8.73( 64.26%) 71. (0.00004) RY*(13) C 2 s( 1.36%)p19.22( 26.08%)d53.47( 72.56%) 72. (0.00005) RY*(14) C 2 s( 3.24%)p 9.33( 30.25%)d20.52( 66.51%) 73. (0.00001) RY*(15) C 2 s( 0.06%)p99.99( 96.18%)d64.38( 3.76%) 74. (0.00001) RY*(16) C 2 s( 9.81%)p 4.34( 42.56%)d 4.85( 47.63%) 75. (0.00002) RY*(17) C 2 s( 5.15%)p 7.50( 38.60%)d10.93( 56.25%) 76. (0.00001) RY*(18) C 2 s( 16.81%)p 2.41( 40.46%)d 2.54( 42.73%) 77. (0.00000) RY*(19) C 2 s( 0.25%)p 8.74( 2.18%)d99.99( 97.57%) 78. (0.00000) RY*(20) C 2 s( 1.25%)p 0.52( 0.64%)d78.66( 98.11%) 79. (0.00000) RY*(21) C 2 s( 90.77%)p 0.07( 6.47%)d 0.03( 2.76%) 80. (0.00001) RY*(22) C 2 s( 0.82%)p99.99( 81.79%)d21.30( 17.39%) 81. (0.00589) RY*( 1) C 3 s( 1.16%)p76.86( 88.85%)d 8.64( 9.99%) -0.0000 0.0138 0.1060 -0.0113 -0.0019 0.0022 -0.0211 -0.0017 0.0006 0.0078 -0.6771 -0.0595 0.0270 -0.0339 0.6467 -0.0644 0.0416 0.0020 0.0023 -0.0075 -0.0006 0.1175 -0.2671 -0.0638 0.0612 -0.0248 0.0792 82. (0.00276) RY*( 2) C 3 s( 0.33%)p99.99( 98.06%)d 4.80( 1.60%) -0.0000 -0.0186 0.0415 0.0168 0.0314 -0.0001 0.0179 -0.0031 0.0024 -0.0285 -0.6909 0.0930 0.1400 -0.0192 -0.6861 0.0525 0.0054 0.0078 -0.0119 0.0120 -0.0071 0.0094 0.0961 0.0492 -0.0063 -0.0260 0.0566 83. (0.00092) RY*( 3) C 3 s( 64.67%)p 0.13( 8.26%)d 0.42( 27.07%) 0.0000 0.0033 0.8014 0.0515 0.0429 -0.0004 0.0051 0.0024 -0.0050 0.0223 0.1498 0.0798 -0.1883 -0.0037 -0.1177 0.0548 -0.0302 -0.0307 0.0177 0.0199 -0.0148 0.3851 -0.1138 -0.1069 0.0680 -0.2308 0.1956 84. (0.00053) RY*( 4) C 3 s( 0.61%)p99.99( 76.60%)d37.23( 22.79%) 0.0000 -0.0003 0.0625 0.0469 0.0038 -0.0127 0.8299 -0.1194 0.1335 0.0040 -0.0244 0.1285 -0.0425 -0.0026 0.0940 0.1303 -0.0184 0.3468 0.0389 0.1986 0.1308 -0.1462 0.1471 -0.0483 0.0454 0.0133 0.0439 85. (0.00042) RY*( 5) C 3 s( 5.31%)p 8.49( 45.11%)d 9.33( 49.58%) 0.0000 -0.0005 0.1820 0.1410 -0.0120 0.0032 -0.2724 0.0481 -0.0430 0.0135 -0.0919 0.4752 -0.1989 -0.0045 0.1981 0.2318 -0.0753 -0.0933 -0.0397 -0.0570 -0.0553 -0.3946 0.5060 -0.0953 0.1488 0.1618 0.1002 86. (0.00034) RY*( 6) C 3 s( 0.89%)p22.81( 20.27%)d88.69( 78.84%) -0.0000 0.0016 0.0877 -0.0340 -0.0057 -0.0126 -0.2325 -0.3770 -0.0259 0.0022 0.0203 0.0287 0.0291 -0.0037 -0.0145 -0.0373 0.0447 0.6655 -0.3073 -0.4481 0.1984 -0.0602 -0.0517 0.0612 -0.0270 -0.0019 -0.0084 87. (0.00022) RY*( 7) C 3 s( 4.18%)p11.31( 47.22%)d11.64( 48.60%) 0.0000 0.0084 0.1935 -0.0649 -0.0058 0.0025 0.0221 -0.0025 0.0309 0.0209 0.0459 0.4500 0.1437 0.0052 0.0093 -0.3110 0.3851 -0.0108 0.0533 0.1322 -0.0163 0.1102 -0.1306 0.3538 -0.1054 0.5178 -0.1782 88. (0.00019) RY*( 8) C 3 s( 38.38%)p 0.55( 21.02%)d 1.06( 40.59%) -0.0000 0.0152 -0.4061 0.4673 0.0195 -0.0003 -0.0495 -0.0849 -0.0209 -0.0032 0.0209 0.4290 -0.0916 0.0113 0.0617 0.0565 0.0131 0.0636 0.0755 0.0353 0.0471 0.4404 0.0126 0.2017 -0.1270 -0.3054 0.2201 89. (0.00013) RY*( 9) C 3 s( 10.03%)p 0.86( 8.66%)d 8.10( 81.30%) -0.0000 0.0298 0.2246 0.2126 -0.0614 0.0026 -0.0088 0.0038 0.0250 0.0027 -0.0293 -0.2741 -0.0611 -0.0240 0.0670 0.0164 0.0293 -0.0479 -0.0259 0.0852 -0.0645 -0.3871 0.0230 0.7041 -0.2809 -0.2561 0.0897 90. (0.00009) RY*(10) C 3 s( 27.44%)p 1.63( 44.66%)d 1.02( 27.91%) 91. (0.00006) RY*(11) C 3 s( 7.00%)p 2.57( 18.02%)d10.71( 74.98%) 92. (0.00004) RY*(12) C 3 s( 3.98%)p 5.40( 21.50%)d18.70( 74.51%) 93. (0.00004) RY*(13) C 3 s( 10.92%)p 5.63( 61.54%)d 2.52( 27.54%) 94. (0.00002) RY*(14) C 3 s( 27.00%)p 2.01( 54.30%)d 0.69( 18.70%) 95. (0.00000) RY*(15) C 3 s( 4.75%)p 3.99( 18.96%)d16.06( 76.29%) 96. (0.00000) RY*(16) C 3 s( 0.60%)p 6.75( 4.07%)d99.99( 95.33%) 97. (0.00000) RY*(17) C 3 s( 76.82%)p 0.23( 17.91%)d 0.07( 5.27%) 98. (0.00000) RY*(18) C 3 s( 0.06%)p99.99( 80.80%)d99.99( 19.14%) 99. (0.00001) RY*(19) C 3 s( 4.33%)p13.90( 60.17%)d 8.20( 35.50%) 100. (0.00000) RY*(20) C 3 s( 4.88%)p 0.64( 3.12%)d18.86( 92.00%) 101. (0.00000) RY*(21) C 3 s( 1.52%)p60.03( 91.33%)d 4.70( 7.15%) 102. (0.00001) RY*(22) C 3 s( 5.25%)p 1.87( 9.81%)d16.19( 84.94%) 103. (0.00530) RY*( 1) C 4 s( 0.31%)p99.99( 93.21%)d20.56( 6.48%) 0.0000 0.0490 -0.0237 -0.0110 -0.0079 -0.0011 -0.0068 0.0024 0.0029 -0.0099 -0.9633 -0.0611 -0.0178 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0056 -0.0000 -0.0000 0.0000 -0.0000 -0.1290 -0.0569 0.0661 -0.2011 104. (0.00505) RY*( 2) C 4 s( 0.00%)p 1.00( 86.65%)d 0.15( 13.35%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0103 0.9194 -0.1450 -0.0011 -0.0000 -0.0000 0.0029 0.0063 -0.1172 0.3460 -0.0000 0.0000 0.0000 0.0000 105. (0.00233) RY*( 3) C 4 s( 0.20%)p19.37( 3.88%)d99.99( 95.92%) -0.0000 0.0020 0.0433 0.0051 -0.0099 0.0410 0.1221 -0.1260 -0.0669 -0.0031 -0.0246 -0.0321 0.0152 0.0000 0.0000 0.0000 -0.0000 0.9197 0.3305 0.0000 -0.0000 0.0000 0.0000 0.0056 0.0208 -0.0415 0.0446 106. (0.00164) RY*( 4) C 4 s( 25.95%)p 0.66( 17.03%)d 2.20( 57.02%) -0.0000 0.0218 0.4939 0.1163 -0.0403 -0.0040 0.0051 0.0046 0.0009 -0.0288 -0.1537 -0.3412 0.1714 -0.0000 -0.0000 -0.0000 -0.0000 -0.0859 -0.0218 -0.0000 -0.0000 -0.0000 0.0000 0.1511 0.0710 -0.5583 0.4719 107. (0.00140) RY*( 5) C 4 s( 0.00%)p 1.00( 37.49%)d 1.67( 62.51%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0074 0.3550 0.4811 -0.1319 -0.0000 -0.0000 0.0155 0.0083 0.5678 -0.5499 -0.0000 0.0000 -0.0000 0.0000 108. (0.00091) RY*( 6) C 4 s( 33.63%)p 0.07( 2.24%)d 1.91( 64.13%) -0.0000 0.0065 0.5679 0.0961 0.0671 0.0001 -0.0133 -0.0161 0.0077 -0.0221 -0.0185 0.1385 0.0437 0.0000 0.0000 -0.0000 -0.0000 0.0075 0.0013 -0.0000 -0.0000 0.0000 -0.0000 0.5919 -0.2893 0.4129 -0.1914 109. (0.00049) RY*( 7) C 4 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0010 -0.0105 0.0530 0.0089 -0.0000 0.0000 0.8823 0.4645 -0.0506 0.0171 0.0000 -0.0000 -0.0000 -0.0000 110. (0.00018) RY*( 8) C 4 s( 61.73%)p 0.08( 5.00%)d 0.54( 33.27%) 0.0000 0.0090 -0.4957 0.6082 0.0394 0.0009 -0.1446 -0.0273 -0.0143 0.0064 -0.1205 0.0658 -0.0962 -0.0000 0.0000 -0.0000 -0.0000 0.0450 -0.0716 0.0000 0.0000 0.0000 -0.0000 0.3846 -0.1020 0.0742 0.4022 111. (0.00012) RY*( 9) C 4 s( 12.19%)p 1.79( 21.80%)d 5.42( 66.02%) -0.0000 -0.0135 0.2054 0.2586 -0.1123 -0.0033 0.2753 0.0401 0.0406 -0.0229 0.0197 -0.3413 -0.1466 -0.0000 0.0000 -0.0000 -0.0000 -0.0653 0.0677 0.0000 0.0000 -0.0000 -0.0000 -0.3048 0.3233 0.6111 0.2837 112. (0.00010) RY*(10) C 4 s( 0.00%)p 1.00( 26.22%)d 2.81( 73.78%) 113. (0.00006) RY*(11) C 4 s( 9.59%)p 5.65( 54.21%)d 3.77( 36.19%) 114. (0.00005) RY*(12) C 4 s( 8.58%)p 7.25( 62.21%)d 3.41( 29.21%) 115. (0.00003) RY*(13) C 4 s( 0.00%)p 1.00( 73.51%)d 0.36( 26.49%) 116. (0.00002) RY*(14) C 4 s( 0.00%)p 1.00( 75.66%)d 0.32( 24.34%) 117. (0.00003) RY*(15) C 4 s( 32.04%)p 1.13( 36.27%)d 0.99( 31.69%) 118. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 119. (0.00000) RY*(17) C 4 s( 93.72%)p 0.03( 3.12%)d 0.03( 3.17%) 120. (0.00000) RY*(18) C 4 s( 0.28%)p99.99( 97.87%)d 6.56( 1.85%) 121. (0.00000) RY*(19) C 4 s( 11.82%)p 6.51( 76.91%)d 0.95( 11.27%) 122. (0.00000) RY*(20) C 4 s( 9.78%)p 0.06( 0.56%)d 9.16( 89.66%) 123. (0.00000) RY*(21) C 4 s( 0.25%)p99.99( 26.54%)d99.99( 73.21%) 124. (0.00000) RY*(22) C 4 s( 0.16%)p99.99( 99.23%)d 3.94( 0.62%) 125. (0.00589) RY*( 1) C 5 s( 1.16%)p76.86( 88.85%)d 8.64( 9.99%) -0.0000 0.0138 0.1060 -0.0113 -0.0019 0.0022 -0.0211 -0.0017 0.0006 0.0078 -0.6771 -0.0595 0.0270 0.0339 -0.6467 0.0644 -0.0416 0.0020 0.0023 0.0075 0.0006 -0.1175 0.2671 -0.0638 0.0612 -0.0248 0.0792 126. (0.00276) RY*( 2) C 5 s( 0.33%)p99.99( 98.06%)d 4.80( 1.60%) -0.0000 -0.0186 0.0415 0.0168 0.0314 -0.0001 0.0179 -0.0031 0.0024 -0.0285 -0.6909 0.0930 0.1400 0.0192 0.6861 -0.0525 -0.0054 0.0078 -0.0119 -0.0120 0.0071 -0.0094 -0.0961 0.0492 -0.0063 -0.0260 0.0566 127. (0.00092) RY*( 3) C 5 s( 64.67%)p 0.13( 8.26%)d 0.42( 27.07%) -0.0000 0.0033 0.8014 0.0515 0.0429 -0.0004 0.0051 0.0024 -0.0050 0.0223 0.1498 0.0798 -0.1883 0.0037 0.1177 -0.0548 0.0302 -0.0307 0.0177 -0.0199 0.0148 -0.3851 0.1138 -0.1069 0.0680 -0.2308 0.1956 128. (0.00053) RY*( 4) C 5 s( 0.61%)p99.99( 76.60%)d37.23( 22.79%) -0.0000 -0.0003 0.0625 0.0469 0.0038 -0.0127 0.8299 -0.1194 0.1335 0.0040 -0.0244 0.1285 -0.0425 0.0026 -0.0940 -0.1303 0.0184 0.3468 0.0389 -0.1986 -0.1308 0.1462 -0.1471 -0.0483 0.0454 0.0133 0.0439 129. (0.00042) RY*( 5) C 5 s( 5.31%)p 8.49( 45.11%)d 9.33( 49.58%) -0.0000 -0.0005 0.1820 0.1410 -0.0120 0.0032 -0.2724 0.0481 -0.0430 0.0135 -0.0919 0.4752 -0.1989 0.0045 -0.1981 -0.2318 0.0753 -0.0933 -0.0397 0.0570 0.0553 0.3946 -0.5060 -0.0953 0.1488 0.1618 0.1002 130. (0.00034) RY*( 6) C 5 s( 0.89%)p22.81( 20.27%)d88.69( 78.84%) -0.0000 0.0016 0.0877 -0.0340 -0.0057 -0.0126 -0.2325 -0.3770 -0.0259 0.0022 0.0203 0.0287 0.0291 0.0037 0.0145 0.0373 -0.0447 0.6655 -0.3073 0.4481 -0.1984 0.0602 0.0517 0.0612 -0.0270 -0.0019 -0.0084 131. (0.00022) RY*( 7) C 5 s( 4.18%)p11.31( 47.22%)d11.64( 48.60%) -0.0000 0.0084 0.1935 -0.0649 -0.0058 0.0025 0.0221 -0.0025 0.0309 0.0209 0.0459 0.4500 0.1437 -0.0052 -0.0093 0.3110 -0.3851 -0.0108 0.0533 -0.1322 0.0163 -0.1102 0.1306 0.3538 -0.1054 0.5178 -0.1782 132. (0.00019) RY*( 8) C 5 s( 38.38%)p 0.55( 21.02%)d 1.06( 40.59%) 0.0000 0.0152 -0.4061 0.4673 0.0195 -0.0003 -0.0495 -0.0849 -0.0209 -0.0032 0.0209 0.4290 -0.0916 -0.0113 -0.0617 -0.0565 -0.0131 0.0636 0.0755 -0.0353 -0.0471 -0.4404 -0.0126 0.2017 -0.1270 -0.3054 0.2201 133. (0.00013) RY*( 9) C 5 s( 10.03%)p 0.86( 8.66%)d 8.10( 81.30%) -0.0000 0.0298 0.2246 0.2126 -0.0614 0.0026 -0.0088 0.0038 0.0250 0.0027 -0.0293 -0.2741 -0.0611 0.0240 -0.0670 -0.0164 -0.0293 -0.0479 -0.0259 -0.0852 0.0645 0.3871 -0.0230 0.7041 -0.2809 -0.2561 0.0897 134. (0.00009) RY*(10) C 5 s( 27.44%)p 1.63( 44.66%)d 1.02( 27.91%) 135. (0.00006) RY*(11) C 5 s( 7.00%)p 2.57( 18.02%)d10.71( 74.98%) 136. (0.00004) RY*(12) C 5 s( 3.98%)p 5.40( 21.50%)d18.70( 74.51%) 137. (0.00004) RY*(13) C 5 s( 10.92%)p 5.63( 61.54%)d 2.52( 27.54%) 138. (0.00002) RY*(14) C 5 s( 27.00%)p 2.01( 54.30%)d 0.69( 18.70%) 139. (0.00000) RY*(15) C 5 s( 4.75%)p 3.99( 18.96%)d16.06( 76.29%) 140. (0.00000) RY*(16) C 5 s( 0.60%)p 6.75( 4.07%)d99.99( 95.33%) 141. (0.00000) RY*(17) C 5 s( 76.82%)p 0.23( 17.91%)d 0.07( 5.27%) 142. (0.00000) RY*(18) C 5 s( 0.06%)p99.99( 80.80%)d99.99( 19.14%) 143. (0.00001) RY*(19) C 5 s( 4.33%)p13.90( 60.17%)d 8.20( 35.50%) 144. (0.00000) RY*(20) C 5 s( 4.88%)p 0.64( 3.12%)d18.86( 92.00%) 145. (0.00000) RY*(21) C 5 s( 1.52%)p60.03( 91.33%)d 4.70( 7.15%) 146. (0.00001) RY*(22) C 5 s( 5.25%)p 1.87( 9.81%)d16.19( 84.94%) 147. (0.00536) RY*( 1) C 6 s( 0.30%)p99.99( 91.02%)d29.05( 8.68%) 0.0000 -0.0190 0.0448 -0.0211 0.0133 0.0020 0.0259 0.0080 0.0029 0.0120 -0.5190 0.0133 -0.0292 -0.0273 0.7966 0.0539 0.0272 0.0256 0.0199 -0.0137 0.0124 -0.0777 0.2517 0.0690 -0.0761 -0.0193 -0.0715 148. (0.00367) RY*( 2) C 6 s( 0.73%)p99.99( 96.49%)d 3.84( 2.79%) 0.0000 -0.0088 0.0739 0.0377 0.0171 0.0061 -0.5356 0.0050 -0.0175 0.0279 0.6936 -0.0493 -0.0739 0.0095 0.4280 0.0647 -0.0191 -0.0321 0.0564 0.0249 0.0402 -0.0208 0.0484 0.0784 -0.0606 -0.0936 0.0091 149. (0.00198) RY*( 3) C 6 s( 30.72%)p 2.14( 65.72%)d 0.12( 3.56%) -0.0000 0.0128 0.5538 0.0042 0.0180 0.0066 -0.6412 0.0805 -0.0225 -0.0304 -0.3952 0.0864 0.1188 -0.0025 -0.2325 -0.0707 0.0344 -0.0019 0.0612 -0.0161 0.0787 0.1284 -0.0693 0.0089 -0.0061 -0.0632 0.0050 150. (0.00075) RY*( 4) C 6 s( 17.99%)p 2.38( 42.78%)d 2.18( 39.22%) -0.0000 -0.0092 0.3725 -0.2016 -0.0219 -0.0109 0.2099 0.0777 0.0166 -0.0067 0.1394 0.4860 0.1225 0.0040 0.0477 0.3230 -0.0070 -0.3470 -0.0215 0.0811 -0.1585 -0.1341 0.1719 -0.2556 0.2440 -0.0379 0.2566 151. (0.00051) RY*( 5) C 6 s( 4.25%)p 4.06( 17.23%)d18.48( 78.52%) 0.0000 0.0098 0.0304 0.2020 0.0256 -0.0174 0.1381 0.2709 -0.0204 0.0108 -0.0458 -0.2638 -0.0039 0.0015 0.0666 -0.0340 -0.0411 -0.5486 -0.0343 0.1253 -0.2388 0.3604 -0.1977 0.1082 -0.1842 -0.4340 0.0860 152. (0.00038) RY*( 6) C 6 s( 21.94%)p 1.47( 32.24%)d 2.09( 45.82%) -0.0000 0.0032 0.4504 -0.1066 0.0718 0.0124 0.3457 0.0691 -0.0503 -0.0017 0.1531 0.1035 -0.1865 0.0085 0.2106 -0.2575 -0.1254 0.3843 -0.1174 -0.1993 0.1287 0.3087 -0.3607 0.0316 0.0388 -0.0441 0.1032 153. (0.00026) RY*( 7) C 6 s( 31.27%)p 0.45( 14.11%)d 1.75( 54.62%) 0.0000 0.0030 -0.1326 0.5381 -0.0748 0.0078 -0.0201 -0.0773 -0.0592 0.0086 -0.0361 0.0991 0.1842 -0.0009 -0.0226 0.1010 -0.2745 0.3140 -0.0572 -0.0788 0.1632 0.0971 0.2399 -0.2184 0.0837 -0.4140 0.3439 154. (0.00023) RY*( 8) C 6 s( 13.53%)p 1.03( 13.99%)d 5.36( 72.48%) -0.0000 0.0203 0.3223 0.1760 -0.0027 0.0024 0.1852 0.1645 0.0470 -0.0091 0.1071 -0.1057 0.1409 0.0224 -0.1520 0.0650 0.0771 0.0474 -0.2227 -0.3131 -0.0139 -0.4310 0.2649 0.4766 -0.2843 -0.0934 -0.0462 155. (0.00015) RY*( 9) C 6 s( 18.33%)p 2.85( 52.33%)d 1.60( 29.34%) -0.0000 -0.0073 -0.0414 0.4155 0.0944 0.0019 -0.0763 0.4231 -0.1000 -0.0114 -0.0148 0.2637 -0.3791 -0.0083 -0.0263 -0.1428 -0.3061 -0.1046 -0.1259 0.0017 -0.1318 0.0241 0.1468 -0.0238 -0.0032 0.4708 -0.0697 156. (0.00009) RY*(10) C 6 s( 11.89%)p 1.98( 23.57%)d 5.43( 64.54%) 157. (0.00010) RY*(11) C 6 s( 12.33%)p 4.64( 57.18%)d 2.47( 30.49%) 158. (0.00006) RY*(12) C 6 s( 7.36%)p 3.85( 28.37%)d 8.73( 64.26%) 159. (0.00004) RY*(13) C 6 s( 1.36%)p19.22( 26.08%)d53.47( 72.56%) 160. (0.00005) RY*(14) C 6 s( 3.24%)p 9.33( 30.25%)d20.52( 66.51%) 161. (0.00001) RY*(15) C 6 s( 0.06%)p99.99( 96.18%)d64.38( 3.76%) 162. (0.00001) RY*(16) C 6 s( 9.81%)p 4.34( 42.56%)d 4.85( 47.63%) 163. (0.00002) RY*(17) C 6 s( 5.15%)p 7.50( 38.60%)d10.93( 56.25%) 164. (0.00001) RY*(18) C 6 s( 16.81%)p 2.41( 40.46%)d 2.54( 42.73%) 165. (0.00000) RY*(19) C 6 s( 0.25%)p 8.74( 2.18%)d99.99( 97.57%) 166. (0.00000) RY*(20) C 6 s( 1.25%)p 0.52( 0.64%)d78.66( 98.11%) 167. (0.00000) RY*(21) C 6 s( 90.77%)p 0.07( 6.47%)d 0.03( 2.76%) 168. (0.00001) RY*(22) C 6 s( 0.82%)p99.99( 81.79%)d21.30( 17.39%) 169. (0.00087) RY*( 1) H 7 s( 98.38%)p 0.02( 1.62%) -0.0027 0.9919 -0.0016 0.0460 -0.1180 -0.0136 170. (0.00016) RY*( 2) H 7 s( 82.53%)p 0.21( 17.47%) 0.0086 0.0155 0.9083 -0.0002 0.1617 -0.3854 171. (0.00017) RY*( 3) H 7 s( 0.31%)p99.99( 99.69%) 0.0005 0.0514 0.0214 -0.9955 0.0354 0.0678 172. (0.00004) RY*( 4) H 7 s( 10.92%)p 8.16( 89.08%) 173. (0.00003) RY*( 5) H 7 s( 7.92%)p11.63( 92.08%) 174. (0.00071) RY*( 1) H 8 s( 99.91%)p 0.00( 0.09%) -0.0012 0.9995 0.0028 -0.0255 -0.0154 -0.0061 175. (0.00022) RY*( 2) H 8 s( 0.11%)p99.99( 99.89%) -0.0004 0.0254 -0.0218 0.9993 -0.0028 -0.0191 176. (0.00015) RY*( 3) H 8 s( 76.11%)p 0.31( 23.89%) 0.0097 -0.0078 0.8723 0.0101 -0.1851 -0.4522 177. (0.00004) RY*( 4) H 8 s( 4.32%)p22.15( 95.68%) 178. (0.00005) RY*( 5) H 8 s( 19.59%)p 4.10( 80.41%) 179. (0.00290) RY*( 1) N 9 s( 0.00%)p 1.00( 94.70%)d 0.06( 5.30%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0122 0.9696 0.0315 -0.0757 0.0000 -0.0000 -0.0034 -0.0010 -0.0504 -0.2245 0.0000 -0.0000 0.0000 -0.0000 180. (0.00221) RY*( 2) N 9 s( 0.00%)p 1.00( 95.98%)d 0.04( 4.02%) 0.0000 0.0003 0.0011 0.0049 -0.0002 0.0055 -0.9786 0.0301 -0.0332 0.0005 0.0101 0.0090 0.0025 -0.0000 -0.0000 0.0000 0.0000 0.1762 0.0944 0.0000 0.0000 0.0000 0.0000 0.0103 -0.0007 0.0085 -0.0020 181. (0.00034) RY*( 3) N 9 s( 37.33%)p 0.86( 31.96%)d 0.82( 30.71%) 0.0000 0.0181 0.5750 0.2055 0.0120 0.0006 0.0098 0.0139 0.0103 0.0148 0.1750 0.3989 0.3595 -0.0000 -0.0000 0.0000 0.0000 -0.0251 0.0021 -0.0000 0.0000 -0.0000 -0.0000 0.5144 -0.1984 0.0408 -0.0271 182. (0.00029) RY*( 4) N 9 s( 0.00%)p 1.00( 26.88%)d 2.72( 73.12%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0218 -0.0381 0.4646 -0.2260 0.0000 -0.0000 -0.0663 0.0237 0.8262 -0.2090 0.0000 -0.0000 -0.0000 0.0000 183. (0.00025) RY*( 5) N 9 s( 19.68%)p 2.82( 55.46%)d 1.26( 24.86%) -0.0000 0.0141 0.4318 0.0967 -0.0285 -0.0007 -0.0098 0.0055 0.0028 -0.0481 -0.7421 -0.0188 -0.0323 0.0000 0.0000 0.0000 -0.0000 0.0197 -0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.1914 -0.0042 -0.4560 0.0596 184. (0.00015) RY*( 6) N 9 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0018 -0.0002 0.0773 -0.0179 0.0000 -0.0000 0.9392 -0.3320 0.0353 -0.0048 -0.0000 0.0000 0.0000 -0.0000 185. (0.00009) RY*( 7) N 9 s( 2.77%)p20.62( 57.20%)d14.43( 40.03%) 186. (0.00005) RY*( 8) N 9 s( 34.51%)p 1.17( 40.50%)d 0.72( 24.99%) 187. (0.00001) RY*( 9) N 9 s( 7.58%)p 7.95( 60.20%)d 4.25( 32.22%) 188. (0.00001) RY*(10) N 9 s( 94.03%)p 0.02( 2.21%)d 0.04( 3.76%) 189. (0.00001) RY*(11) N 9 s( 0.00%)p 1.00( 75.42%)d 0.33( 24.58%) 190. (0.00000) RY*(12) N 9 s( 0.00%)p 1.00( 95.91%)d 0.04( 4.09%) 191. (0.00000) RY*(13) N 9 s( 0.02%)p99.99( 3.24%)d99.99( 96.74%) 192. (0.00000) RY*(14) N 9 s( 0.08%)p13.30( 1.00%)d99.99( 98.92%) 193. (0.00000) RY*(15) N 9 s( 0.98%)p99.99( 98.92%)d 0.11( 0.11%) 194. (0.00000) RY*(16) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 195. (0.00000) RY*(17) N 9 s( 0.10%)p99.99( 99.86%)d 0.47( 0.05%) 196. (0.00001) RY*(18) N 9 s( 0.00%)p 1.00( 6.54%)d14.30( 93.46%) 197. (0.00000) RY*(19) N 9 s( 95.59%)p 0.04( 4.04%)d 0.00( 0.37%) 198. (0.00000) RY*(20) N 9 s( 2.01%)p 2.06( 4.14%)d46.77( 93.86%) 199. (0.00001) RY*(21) N 9 s( 5.27%)p 8.43( 44.45%)d 9.54( 50.28%) 200. (0.00000) RY*(22) N 9 s( 0.26%)p 4.11( 1.07%)d99.99( 98.67%) 201. (0.00078) RY*( 1) H 10 s( 93.20%)p 0.07( 6.80%) -0.0029 0.9653 -0.0083 0.0095 0.2304 -0.1219 202. (0.00052) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0068 -0.0012 -0.9999 0.0129 0.0011 203. (0.00020) RY*( 3) H 10 s( 84.33%)p 0.19( 15.67%) 0.0069 0.0576 0.9165 -0.0051 -0.3262 -0.2241 204. (0.00009) RY*( 4) H 10 s( 9.95%)p 9.05( 90.05%) 205. (0.00002) RY*( 5) H 10 s( 12.56%)p 6.96( 87.44%) 206. (0.00078) RY*( 1) H 11 s( 93.20%)p 0.07( 6.80%) -0.0029 0.9653 -0.0083 0.0095 0.2304 0.1219 207. (0.00052) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0068 -0.0012 -0.9999 0.0129 -0.0011 208. (0.00020) RY*( 3) H 11 s( 84.33%)p 0.19( 15.67%) 0.0069 0.0576 0.9165 -0.0051 -0.3262 0.2241 209. (0.00009) RY*( 4) H 11 s( 9.95%)p 9.05( 90.05%) 210. (0.00002) RY*( 5) H 11 s( 12.56%)p 6.96( 87.44%) 211. (0.00071) RY*( 1) H 12 s( 99.91%)p 0.00( 0.09%) -0.0012 0.9995 0.0028 -0.0255 -0.0154 0.0061 212. (0.00022) RY*( 2) H 12 s( 0.11%)p99.99( 99.89%) -0.0004 0.0254 -0.0218 0.9993 -0.0028 0.0191 213. (0.00015) RY*( 3) H 12 s( 76.11%)p 0.31( 23.89%) 0.0097 -0.0078 0.8723 0.0101 -0.1851 0.4522 214. (0.00004) RY*( 4) H 12 s( 4.32%)p22.15( 95.68%) 215. (0.00005) RY*( 5) H 12 s( 19.59%)p 4.10( 80.41%) 216. (0.00087) RY*( 1) H 13 s( 98.38%)p 0.02( 1.62%) -0.0027 0.9919 -0.0016 0.0460 -0.1180 0.0136 217. (0.00016) RY*( 2) H 13 s( 82.53%)p 0.21( 17.47%) 0.0086 0.0155 0.9083 -0.0002 0.1617 0.3854 218. (0.00017) RY*( 3) H 13 s( 0.31%)p99.99( 99.69%) 0.0005 0.0514 0.0214 -0.9955 0.0354 -0.0678 219. (0.00004) RY*( 4) H 13 s( 10.92%)p 8.16( 89.08%) 220. (0.00003) RY*( 5) H 13 s( 7.92%)p11.63( 92.08%) 221. (0.01790) RY*( 1) N 14 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 -0.0001 -0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0643 0.9839 -0.0252 -0.0224 -0.0000 -0.0000 0.1107 0.0033 -0.1191 -0.0140 0.0000 -0.0000 -0.0001 0.0000 222. (0.00918) RY*( 2) N 14 s( 10.93%)p 4.99( 54.53%)d 3.16( 34.54%) 0.0000 0.0467 0.2743 0.1785 -0.0049 -0.0255 -0.4586 -0.1738 0.0229 0.0431 0.5046 0.2166 -0.0141 -0.0010 -0.0000 -0.0080 0.0009 -0.1660 -0.0688 -0.0728 0.0005 -0.0663 0.0049 -0.0468 -0.0157 -0.5486 -0.0024 223. (0.00754) RY*( 3) N 14 s( 0.16%)p10.67( 1.68%)d99.99( 98.16%) -0.0000 -0.0044 0.0380 0.0104 -0.0018 -0.0325 -0.0330 -0.0203 0.0054 -0.0295 0.0803 0.0199 -0.0003 0.0100 0.0001 0.0793 -0.0092 -0.0198 -0.0018 0.7256 -0.0049 0.6713 -0.0501 -0.0163 -0.0009 -0.0342 -0.0028 224. (0.00388) RY*( 4) N 14 s( 32.14%)p 0.80( 25.75%)d 1.31( 42.11%) -0.0000 0.0321 0.5585 -0.0855 -0.0342 -0.0088 -0.3200 0.1814 0.0233 0.0164 0.2993 -0.1759 -0.0289 -0.0001 -0.0006 -0.0016 0.0002 0.1192 0.0367 -0.0144 0.0000 -0.0187 0.0014 0.0203 0.0113 0.6353 -0.0288 225. (0.00326) RY*( 5) N 14 s( 0.00%)p 1.00( 3.18%)d30.46( 96.82%) 0.0000 0.0004 0.0028 0.0004 -0.0000 0.0009 -0.0044 0.0019 -0.0003 0.0012 -0.0032 -0.0013 -0.0005 -0.0230 0.1611 -0.0726 -0.0034 0.0017 -0.0005 -0.6643 0.0252 0.7237 -0.0501 0.0022 -0.0000 0.0019 0.0002 226. (0.00238) RY*( 6) N 14 s( 4.53%)p16.99( 76.96%)d 4.09( 18.51%) 0.0000 -0.0056 0.1665 0.1301 0.0243 0.0144 -0.5396 0.1604 -0.0594 0.0311 -0.6647 -0.0511 -0.0596 0.0005 -0.0011 0.0034 -0.0002 0.1880 -0.1091 0.0310 -0.0005 0.0203 -0.0016 0.3172 -0.0126 -0.1824 0.0498 227. (0.00064) RY*( 7) N 14 s( 52.53%)p 0.78( 40.95%)d 0.12( 6.51%) 0.0000 -0.0308 0.7085 -0.1282 0.0769 -0.0365 0.4350 -0.1756 0.1170 0.0357 -0.3007 0.2793 -0.0690 -0.0000 0.0001 -0.0003 -0.0000 0.0458 0.0908 -0.0033 0.0001 -0.0026 0.0002 -0.1647 -0.0302 -0.1635 -0.0056 228. (0.00018) RY*( 8) N 14 s( 0.92%)p 7.99( 7.38%)d99.25( 91.70%) -0.0000 0.0182 -0.0467 -0.0571 0.0589 -0.0067 0.0646 0.0295 0.1250 -0.0083 0.1712 -0.1519 0.0249 -0.0000 0.0000 -0.0000 -0.0001 0.8501 -0.3204 -0.0007 0.0001 -0.0005 0.0000 -0.2271 -0.0003 -0.1999 0.0038 229. (0.00010) RY*( 9) N 14 s( 0.00%)p 1.00( 92.30%)d 0.08( 7.70%) 230. (0.00004) RY*(10) N 14 s( 43.86%)p 0.69( 30.12%)d 0.59( 26.02%) 231. (0.00005) RY*(11) N 14 s( 0.00%)p 1.00( 18.96%)d 4.27( 81.04%) 232. (0.00002) RY*(12) N 14 s( 2.00%)p14.59( 29.20%)d34.36( 68.79%) 233. (0.00001) RY*(13) N 14 s( 37.51%)p 1.50( 56.43%)d 0.16( 6.06%) 234. (0.00000) RY*(14) N 14 s( 6.58%)p 0.56( 3.68%)d13.65( 89.74%) 235. (0.00000) RY*(15) N 14 s( 1.29%)p73.91( 95.25%)d 2.68( 3.46%) 236. (0.00000) RY*(16) N 14 s( 0.63%)p99.99( 90.83%)d13.49( 8.53%) 237. (0.00000) RY*(17) N 14 s( 98.69%)p 0.00( 0.46%)d 0.01( 0.86%) 238. (0.00001) RY*(18) N 14 s( 0.00%)p 1.00( 7.09%)d13.11( 92.91%) 239. (0.00000) RY*(19) N 14 s( 0.00%)p 1.00( 80.60%)d 0.24( 19.40%) 240. (0.00000) RY*(20) N 14 s( 0.06%)p99.99( 6.95%)d99.99( 92.99%) 241. (0.00000) RY*(21) N 14 s( 7.92%)p 9.86( 78.09%)d 1.77( 13.99%) 242. (0.00000) RY*(22) N 14 s( 0.31%)p 8.57( 2.68%)d99.99( 97.01%) 243. (0.00343) RY*( 1) O 15 s( 11.89%)p 7.19( 85.57%)d 0.21( 2.54%) -0.0000 0.0047 0.3429 0.0366 -0.0005 0.0100 -0.5309 0.0028 -0.0234 -0.0105 0.6362 0.0205 0.0254 -0.0054 -0.4031 0.0237 0.0651 -0.1133 -0.0190 -0.0196 -0.0399 0.0263 0.0448 -0.0413 -0.0001 -0.0371 -0.0665 244. (0.00196) RY*( 2) O 15 s( 0.47%)p99.99( 95.03%)d 9.66( 4.50%) -0.0000 0.0006 0.0679 -0.0074 0.0002 0.0143 0.7539 -0.1040 0.0192 0.0114 0.5961 -0.1213 0.0157 -0.0027 -0.0058 0.0018 0.0028 -0.0072 0.0180 0.1133 0.0968 0.0861 0.0773 0.0485 -0.0819 -0.0019 -0.0004 245. (0.00065) RY*( 3) O 15 s( 44.34%)p 0.90( 40.08%)d 0.35( 15.58%) -0.0000 -0.0059 0.5322 0.4001 -0.0037 0.0068 -0.0388 -0.1078 -0.0670 -0.0084 0.0187 0.1957 0.1042 0.0133 0.5410 -0.0726 0.1880 0.1061 -0.0319 0.1438 -0.0334 -0.1666 0.0223 0.0215 -0.0039 0.3041 0.0236 246. (0.00023) RY*( 4) O 15 s( 47.30%)p 0.61( 28.82%)d 0.50( 23.88%) 0.0000 0.0002 0.5719 -0.3815 -0.0200 -0.0031 0.1097 0.2040 -0.0295 -0.0036 -0.2629 -0.3213 0.0553 -0.0011 -0.1116 0.1463 0.1560 0.1025 -0.0251 -0.1916 0.0289 0.3100 -0.0948 0.2197 -0.0413 0.1468 -0.1161 247. (0.00014) RY*( 5) O 15 s( 11.48%)p 4.59( 52.66%)d 3.12( 35.86%) 0.0000 0.0166 0.3381 0.0050 0.0127 0.0181 0.2222 -0.1742 -0.0080 -0.0226 -0.3213 0.2604 0.0465 -0.0567 -0.5019 -0.1317 0.0176 -0.0445 -0.0041 0.3494 -0.0616 -0.3566 0.0427 0.0668 -0.0101 -0.3085 0.0454 248. (0.00010) RY*( 6) O 15 s( 20.00%)p 3.17( 63.44%)d 0.83( 16.56%) 249. (0.00006) RY*( 7) O 15 s( 9.61%)p 3.06( 29.38%)d 6.35( 61.01%) 250. (0.00003) RY*( 8) O 15 s( 19.51%)p 2.93( 57.08%)d 1.20( 23.41%) 251. (0.00002) RY*( 9) O 15 s( 0.12%)p99.99( 30.98%)d99.99( 68.90%) 252. (0.00000) RY*(10) O 15 s( 0.22%)p99.99( 98.85%)d 4.18( 0.93%) 253. (0.00000) RY*(11) O 15 s( 99.90%)p 0.00( 0.05%)d 0.00( 0.06%) 254. (0.00000) RY*(12) O 15 s( 15.27%)p 2.83( 43.27%)d 2.72( 41.47%) 255. (0.00001) RY*(13) O 15 s( 6.82%)p 4.52( 30.83%)d 9.15( 62.36%) 256. (0.00000) RY*(14) O 15 s( 0.42%)p 4.57( 1.92%)d99.99( 97.66%) 257. (0.00000) RY*(15) O 15 s( 4.36%)p 3.58( 15.59%)d18.37( 80.06%) 258. (0.00000) RY*(16) O 15 s( 0.38%)p 6.98( 2.68%)d99.99( 96.93%) 259. (0.00001) RY*(17) O 15 s( 1.69%)p57.28( 96.87%)d 0.85( 1.44%) 260. (0.00000) RY*(18) O 15 s( 0.33%)p 7.65( 2.53%)d99.99( 97.14%) 261. (0.00000) RY*(19) O 15 s( 1.11%)p88.54( 98.21%)d 0.61( 0.68%) 262. (0.00000) RY*(20) O 15 s( 0.05%)p17.74( 0.90%)d99.99( 99.05%) 263. (0.00001) RY*(21) O 15 s( 3.64%)p 6.25( 22.73%)d20.25( 73.63%) 264. (0.00000) RY*(22) O 15 s( 1.08%)p 3.36( 3.62%)d88.39( 95.30%) 265. (0.00343) RY*( 1) O 16 s( 11.91%)p 7.18( 85.55%)d 0.21( 2.54%) 0.0000 0.0048 0.3432 0.0365 -0.0005 0.0104 -0.5264 0.0022 -0.0233 -0.0102 0.6397 0.0197 0.0255 0.0055 0.4031 -0.0237 -0.0651 -0.1134 -0.0189 0.0189 0.0394 -0.0269 -0.0453 -0.0410 -0.0006 -0.0371 -0.0665 266. (0.00165) RY*( 2) O 16 s( 0.56%)p99.99( 94.89%)d 8.13( 4.55%) -0.0000 -0.0012 0.0748 -0.0014 0.0002 0.0022 0.7568 -0.1057 0.0182 0.0033 0.5917 -0.1191 0.0172 -0.0002 -0.0035 -0.0012 -0.0053 -0.0059 0.0180 -0.1164 -0.0966 -0.0838 -0.0770 0.0505 -0.0823 0.0021 0.0006 267. (0.00065) RY*( 3) O 16 s( 44.21%)p 0.91( 40.20%)d 0.35( 15.59%) -0.0000 -0.0058 0.5310 0.4001 -0.0037 0.0073 -0.0499 -0.1063 -0.0673 -0.0081 0.0104 0.1976 0.1039 -0.0132 -0.5411 0.0728 -0.1879 0.1064 -0.0322 -0.1420 0.0348 0.1679 -0.0213 0.0205 -0.0026 0.3042 0.0235 268. (0.00023) RY*( 4) O 16 s( 47.30%)p 0.61( 28.82%)d 0.50( 23.88%) 0.0000 0.0002 0.5720 -0.3814 -0.0200 -0.0031 0.1086 0.2041 -0.0295 -0.0035 -0.2636 -0.3211 0.0553 0.0011 0.1114 -0.1463 -0.1561 0.1026 -0.0251 0.1918 -0.0288 -0.3099 0.0949 0.2196 -0.0412 0.1469 -0.1161 269. (0.00014) RY*( 5) O 16 s( 11.49%)p 4.58( 52.67%)d 3.12( 35.85%) 0.0000 0.0166 0.3383 0.0048 0.0127 0.0182 0.2211 -0.1740 -0.0080 -0.0226 -0.3221 0.2607 0.0465 0.0567 0.5017 0.1319 -0.0176 -0.0442 -0.0042 -0.3492 0.0617 0.3567 -0.0427 0.0666 -0.0100 -0.3083 0.0454 270. (0.00010) RY*( 6) O 16 s( 19.99%)p 3.17( 63.44%)d 0.83( 16.57%) 271. (0.00006) RY*( 7) O 16 s( 9.62%)p 3.06( 29.40%)d 6.34( 60.98%) 272. (0.00003) RY*( 8) O 16 s( 12.88%)p 3.42( 44.02%)d 3.35( 43.10%) 273. (0.00001) RY*( 9) O 16 s( 6.24%)p 7.49( 46.73%)d 7.53( 47.03%) 274. (0.00001) RY*(10) O 16 s( 3.60%)p26.44( 95.23%)d 0.32( 1.16%) 275. (0.00001) RY*(11) O 16 s( 10.87%)p 1.43( 15.57%)d 6.77( 73.55%) 276. (0.00000) RY*(12) O 16 s( 14.50%)p 5.23( 75.78%)d 0.67( 9.72%) 277. (0.00001) RY*(13) O 16 s( 3.78%)p 5.92( 22.35%)d19.57( 73.87%) 278. (0.00000) RY*(14) O 16 s( 0.29%)p 4.68( 1.34%)d99.99( 98.37%) 279. (0.00000) RY*(15) O 16 s( 0.47%)p99.99( 95.50%)d 8.52( 4.03%) 280. (0.00000) RY*(16) O 16 s( 0.86%)p 4.07( 3.49%)d99.99( 95.65%) 281. (0.00000) RY*(17) O 16 s( 0.41%)p 7.79( 3.16%)d99.99( 96.43%) 282. (0.00000) RY*(18) O 16 s( 0.25%)p13.93( 3.43%)d99.99( 96.32%) 283. (0.00000) RY*(19) O 16 s( 99.89%)p 0.00( 0.04%)d 0.00( 0.06%) 284. (0.00000) RY*(20) O 16 s( 0.06%)p13.25( 0.78%)d99.99( 99.16%) 285. (0.00000) RY*(21) O 16 s( 0.22%)p99.99( 96.27%)d15.92( 3.51%) 286. (0.00000) RY*(22) O 16 s( 0.58%)p 4.12( 2.38%)d99.99( 97.04%) 287. (0.00106) RY*( 1) H 17 s( 96.88%)p 0.03( 3.12%) -0.0037 0.9843 0.0007 -0.0785 -0.1582 -0.0000 288. (0.00015) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 289. (0.00012) RY*( 3) H 17 s( 3.88%)p24.80( 96.12%) 0.0095 -0.0303 0.1943 0.7906 -0.5799 0.0000 290. (0.00006) RY*( 4) H 17 s( 95.25%)p 0.05( 4.75%) 291. (0.00004) RY*( 5) H 17 s( 4.03%)p23.79( 95.97%) 292. (0.02062) BD*( 1) C 1 - C 2 ( 48.01%) 0.6929* C 1 s( 30.82%)p 2.24( 69.09%)d 0.00( 0.09%) -0.0001 -0.5550 -0.0131 0.0032 0.0001 0.0835 0.0057 -0.0029 0.0017 0.4291 0.0136 -0.0050 -0.0003 -0.7066 0.0160 0.0054 0.0025 -0.0061 -0.0001 0.0038 0.0003 0.0188 0.0054 0.0109 -0.0041 -0.0170 -0.0021 ( 51.99%) -0.7211* C 2 s( 31.93%)p 2.13( 67.95%)d 0.00( 0.13%) -0.0001 -0.5650 0.0023 0.0041 0.0005 -0.0328 0.0047 -0.0004 -0.0014 -0.4459 0.0274 -0.0043 0.0025 0.6917 0.0131 0.0122 -0.0021 0.0018 -0.0008 0.0025 -0.0004 0.0132 0.0078 0.0147 -0.0049 -0.0277 0.0006 293. (0.02062) BD*( 1) C 1 - C 6 ( 48.01%) 0.6929* C 1 s( 30.82%)p 2.24( 69.09%)d 0.00( 0.09%) -0.0001 -0.5550 -0.0131 0.0032 0.0001 0.0835 0.0057 -0.0029 0.0017 0.4291 0.0136 -0.0050 -0.0003 0.7066 -0.0160 -0.0054 -0.0025 -0.0061 -0.0001 -0.0038 -0.0003 -0.0188 -0.0054 0.0109 -0.0041 -0.0170 -0.0021 ( 51.99%) -0.7211* C 6 s( 31.93%)p 2.13( 67.95%)d 0.00( 0.13%) -0.0001 -0.5650 0.0023 0.0041 0.0005 -0.0328 0.0047 -0.0004 -0.0014 -0.4459 0.0274 -0.0043 0.0025 -0.6917 -0.0131 -0.0122 0.0021 0.0018 -0.0008 -0.0025 0.0004 -0.0132 -0.0078 0.0147 -0.0049 -0.0277 0.0006 294. (0.16657) BD*( 1) C 1 - N 14 ( 61.55%) 0.7845* C 1 s( 17.78%)p 4.61( 82.05%)d 0.01( 0.17%) -0.0002 0.4216 -0.0002 0.0053 0.0007 -0.6160 0.0005 -0.0032 -0.0007 0.6640 -0.0039 0.0053 -0.0027 0.0000 -0.0000 0.0000 0.0000 -0.0359 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0015 -0.0012 -0.0193 -0.0050 ( 38.45%) -0.6201* N 14 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0003 0.5566 0.0505 0.0007 0.0003 0.5251 0.0131 -0.0128 0.0001 -0.6405 -0.0240 0.0192 0.0005 -0.0004 0.0000 -0.0000 0.0000 -0.0098 -0.0023 -0.0003 0.0000 -0.0003 0.0000 -0.0028 0.0002 -0.0197 0.0006 295. (0.01968) BD*( 1) C 1 - H 17 ( 35.85%) 0.5987* C 1 s( 20.62%)p 3.84( 79.27%)d 0.01( 0.11%) 0.0001 -0.4537 0.0195 -0.0050 0.0004 -0.7773 -0.0052 -0.0039 -0.0046 -0.4339 -0.0100 -0.0014 -0.0009 0.0000 -0.0000 0.0000 0.0000 -0.0237 -0.0023 -0.0000 -0.0000 0.0000 0.0000 -0.0159 -0.0001 0.0164 0.0011 ( 64.15%) -0.8010* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0000 0.0181 0.0083 -0.0000 296. (0.01209) BD*( 1) C 2 - C 3 ( 50.75%) 0.7124* C 2 s( 38.08%)p 1.62( 61.80%)d 0.00( 0.12%) 0.0000 0.6167 -0.0201 0.0006 0.0012 0.0014 0.0025 0.0008 -0.0007 -0.7848 0.0190 -0.0097 -0.0031 -0.0017 -0.0403 -0.0056 -0.0017 -0.0006 0.0005 -0.0019 0.0010 0.0058 -0.0004 -0.0315 -0.0042 -0.0071 -0.0097 ( 49.25%) -0.7018* C 3 s( 38.06%)p 1.62( 61.83%)d 0.00( 0.11%) -0.0000 0.6165 -0.0230 0.0014 -0.0000 0.0022 0.0004 -0.0004 0.0003 0.7851 -0.0177 -0.0097 0.0020 0.0136 -0.0367 0.0033 -0.0011 0.0005 -0.0003 -0.0005 0.0004 -0.0082 0.0003 -0.0291 -0.0057 -0.0031 -0.0108 297. (0.06628) BD*( 2) C 2 - C 3 ( 55.78%) 0.7468* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0001 -0.0052 -0.0002 0.0017 0.0001 0.9985 0.0090 -0.0113 0.0036 -0.0026 -0.0006 -0.0009 0.0012 0.0412 0.0035 -0.0008 0.0002 -0.0260 -0.0076 -0.0154 0.0052 0.0000 -0.0000 0.0032 -0.0011 -0.0016 0.0011 ( 44.22%) -0.6650* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0001 0.0029 0.0012 0.0004 0.0004 0.9990 0.0120 0.0123 0.0053 -0.0056 0.0006 0.0009 0.0000 0.0286 -0.0008 0.0012 -0.0004 0.0186 0.0049 -0.0193 0.0031 -0.0000 0.0008 0.0005 -0.0002 -0.0011 0.0003 298. (0.01189) BD*( 1) C 2 - H 13 ( 36.98%) 0.6081* C 2 s( 29.84%)p 2.35( 70.11%)d 0.00( 0.05%) 0.0003 -0.5460 -0.0174 -0.0028 0.0006 0.0258 -0.0026 0.0014 -0.0009 -0.4269 -0.0085 0.0014 0.0017 -0.7197 -0.0110 0.0063 0.0007 -0.0009 0.0016 -0.0003 0.0008 -0.0132 -0.0088 0.0054 -0.0007 -0.0126 -0.0056 ( 63.02%) -0.7939* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 -0.0005 -0.0015 0.0105 0.0191 299. (0.02598) BD*( 1) C 3 - C 4 ( 51.78%) 0.7196* C 3 s( 31.96%)p 2.12( 67.88%)d 0.00( 0.16%) 0.0001 0.5653 -0.0037 -0.0024 0.0013 0.0160 0.0004 0.0001 -0.0001 -0.4320 0.0322 0.0042 0.0038 -0.7005 -0.0090 0.0123 0.0003 -0.0002 0.0000 -0.0009 0.0001 0.0182 0.0088 -0.0181 0.0056 0.0287 0.0018 ( 48.22%) -0.6944* C 4 s( 35.01%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5916 0.0106 -0.0011 -0.0002 0.0023 0.0002 -0.0000 -0.0001 0.3859 0.0262 -0.0050 -0.0003 0.7070 0.0032 -0.0063 -0.0027 0.0001 -0.0000 -0.0003 -0.0001 0.0049 0.0118 -0.0058 0.0021 0.0131 0.0075 300. (0.01440) BD*( 1) C 3 - H 12 ( 37.75%) 0.6144* C 3 s( 29.84%)p 2.35( 70.12%)d 0.00( 0.04%) 0.0004 -0.5458 -0.0217 -0.0006 0.0011 0.0244 0.0002 0.0002 -0.0000 0.4410 0.0202 0.0012 -0.0008 -0.7111 -0.0034 -0.0044 0.0034 -0.0006 -0.0002 0.0008 0.0004 0.0114 0.0103 0.0085 -0.0010 -0.0096 -0.0056 ( 62.25%) -0.7890* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0009 -0.0008 -0.0100 0.0191 301. (0.02598) BD*( 1) C 4 - C 5 ( 48.22%) 0.6944* C 4 s( 35.01%)p 1.85( 64.94%)d 0.00( 0.04%) 0.0000 -0.5916 -0.0106 0.0011 0.0002 -0.0023 -0.0002 0.0000 0.0001 -0.3859 -0.0262 0.0050 0.0003 0.7070 0.0032 -0.0063 -0.0027 -0.0001 0.0000 -0.0003 -0.0001 0.0049 0.0118 0.0058 -0.0021 -0.0131 -0.0075 ( 51.78%) -0.7196* C 5 s( 31.96%)p 2.12( 67.88%)d 0.00( 0.16%) -0.0001 -0.5653 0.0037 0.0024 -0.0013 -0.0160 -0.0004 -0.0001 0.0001 0.4320 -0.0322 -0.0042 -0.0038 -0.7005 -0.0090 0.0123 0.0003 0.0002 -0.0000 -0.0009 0.0001 0.0182 0.0088 0.0181 -0.0056 -0.0287 -0.0018 302. (0.01534) BD*( 1) C 4 - N 9 ( 60.44%) 0.7774* C 4 s( 29.73%)p 2.36( 70.18%)d 0.00( 0.09%) 0.0000 0.5443 -0.0325 0.0023 0.0000 0.0112 -0.0000 0.0005 0.0002 -0.8365 0.0435 0.0067 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0196 -0.0170 -0.0005 -0.0157 ( 39.56%) -0.6290* N 9 s( 41.96%)p 1.38( 57.83%)d 0.01( 0.21%) 0.0000 0.6477 0.0087 -0.0028 0.0002 0.0244 0.0001 0.0001 0.0001 0.7599 -0.0108 -0.0100 0.0029 0.0000 0.0000 -0.0000 -0.0000 0.0009 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0426 -0.0002 -0.0172 -0.0022 303. (0.36912) BD*( 2) C 4 - N 9 ( 74.42%) 0.8627* C 4 s( 0.01%)p 1.00( 99.84%)d 0.00( 0.15%) 0.0000 -0.0088 0.0007 0.0008 0.0005 0.9988 0.0032 0.0233 0.0104 0.0075 -0.0012 -0.0006 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0337 -0.0202 0.0000 0.0000 -0.0000 -0.0000 0.0004 -0.0005 -0.0000 0.0002 ( 25.58%) -0.5057* N 9 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0000 -0.0097 -0.0006 0.0002 0.0000 0.9993 0.0099 0.0051 0.0026 -0.0237 0.0002 0.0004 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0231 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0009 0.0001 0.0003 0.0001 304. (0.01209) BD*( 1) C 5 - C 6 ( 49.25%) 0.7018* C 5 s( 38.06%)p 1.62( 61.83%)d 0.00( 0.11%) 0.0000 -0.6165 0.0230 -0.0014 0.0000 -0.0022 -0.0004 0.0004 -0.0003 -0.7851 0.0177 0.0097 -0.0020 0.0136 -0.0367 0.0033 -0.0011 -0.0005 0.0003 -0.0005 0.0004 -0.0082 0.0003 0.0291 0.0057 0.0031 0.0108 ( 50.75%) -0.7124* C 6 s( 38.08%)p 1.62( 61.80%)d 0.00( 0.12%) -0.0000 -0.6167 0.0201 -0.0006 -0.0012 -0.0014 -0.0025 -0.0008 0.0007 0.7848 -0.0190 0.0097 0.0031 -0.0017 -0.0403 -0.0056 -0.0017 0.0006 -0.0005 -0.0019 0.0010 0.0058 -0.0004 0.0315 0.0042 0.0071 0.0097 305. (0.06628) BD*( 2) C 5 - C 6 ( 44.22%) 0.6650* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0001 -0.0029 -0.0012 -0.0004 -0.0004 -0.9990 -0.0120 -0.0123 -0.0053 0.0056 -0.0006 -0.0009 -0.0000 0.0286 -0.0008 0.0012 -0.0004 -0.0186 -0.0049 -0.0193 0.0031 -0.0000 0.0008 -0.0005 0.0002 0.0011 -0.0003 ( 55.78%) -0.7468* C 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0001 0.0052 0.0002 -0.0017 -0.0001 -0.9985 -0.0090 0.0113 -0.0036 0.0026 0.0006 0.0009 -0.0012 0.0412 0.0035 -0.0008 0.0002 0.0260 0.0076 -0.0154 0.0052 0.0000 -0.0000 -0.0032 0.0011 0.0016 -0.0011 306. (0.01440) BD*( 1) C 5 - H 8 ( 37.75%) 0.6144* C 5 s( 29.84%)p 2.35( 70.12%)d 0.00( 0.04%) -0.0004 0.5458 0.0217 0.0006 -0.0011 -0.0244 -0.0002 -0.0002 0.0000 -0.4410 -0.0202 -0.0012 0.0008 -0.7111 -0.0034 -0.0044 0.0034 0.0006 0.0002 0.0008 0.0004 0.0114 0.0103 -0.0085 0.0010 0.0096 0.0056 ( 62.25%) -0.7890* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0009 0.0008 0.0100 0.0191 307. (0.01189) BD*( 1) C 6 - H 7 ( 36.98%) 0.6081* C 6 s( 29.84%)p 2.35( 70.11%)d 0.00( 0.05%) -0.0003 0.5460 0.0174 0.0028 -0.0006 -0.0258 0.0026 -0.0014 0.0009 0.4269 0.0085 -0.0014 -0.0017 -0.7197 -0.0110 0.0063 0.0007 0.0009 -0.0016 -0.0003 0.0008 -0.0132 -0.0088 -0.0054 0.0007 0.0126 0.0056 ( 63.02%) -0.7939* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 0.0005 0.0015 -0.0105 0.0191 308. (0.00962) BD*( 1) N 9 - H 10 ( 28.49%) 0.5337* N 9 s( 28.92%)p 2.45( 70.96%)d 0.00( 0.13%) -0.0003 0.5377 -0.0046 0.0014 -0.0001 -0.0056 0.0003 -0.0001 0.0000 -0.4576 0.0215 -0.0049 0.0018 -0.7068 -0.0068 0.0020 0.0023 0.0003 -0.0000 0.0005 0.0000 0.0189 0.0042 -0.0077 0.0015 0.0290 -0.0014 ( 71.51%) -0.8456* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0033 0.0001 0.0002 0.0088 0.0190 309. (0.00962) BD*( 1) N 9 - H 11 ( 28.49%) 0.5337* N 9 s( 28.92%)p 2.45( 70.96%)d 0.00( 0.13%) -0.0003 0.5377 -0.0046 0.0014 -0.0001 -0.0056 0.0003 -0.0001 0.0000 -0.4576 0.0215 -0.0049 0.0018 0.7068 0.0068 -0.0020 -0.0023 0.0003 -0.0000 -0.0005 -0.0000 -0.0189 -0.0042 -0.0077 0.0015 0.0290 -0.0014 ( 71.51%) -0.8456* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0033 0.0001 0.0002 0.0088 -0.0190 310. (0.08263) BD*( 1) N 14 - O 15 ( 51.46%) 0.7173* N 14 s( 31.32%)p 2.19( 68.58%)d 0.00( 0.10%) 0.0000 0.5589 -0.0286 -0.0004 -0.0004 -0.4028 0.0208 -0.0056 -0.0002 0.1541 -0.0357 0.0002 -0.0019 0.7044 -0.0423 -0.0061 -0.0016 -0.0049 -0.0011 -0.0213 -0.0039 0.0121 0.0053 0.0029 -0.0002 0.0173 0.0063 ( 48.54%) -0.6967* O 15 s( 24.08%)p 3.13( 75.47%)d 0.02( 0.45%) 0.0000 0.4901 -0.0240 0.0055 -0.0001 0.0536 -0.0034 -0.0051 0.0001 -0.4257 0.0082 0.0022 0.0003 -0.7548 0.0289 0.0067 -0.0008 -0.0085 -0.0005 -0.0196 -0.0016 0.0426 0.0026 -0.0091 0.0001 0.0461 0.0034 311. (0.56053) BD*( 2) N 14 - O 15 ( 58.99%) 0.7681* N 14 s( 3.25%)p29.74( 96.54%)d 0.07( 0.22%) -0.0001 0.1797 -0.0131 -0.0005 -0.0003 0.6743 0.0345 0.0129 0.0037 0.7081 0.0107 0.0107 0.0021 0.0872 -0.0057 0.0029 -0.0007 0.0016 0.0004 0.0310 -0.0007 0.0309 -0.0015 -0.0148 -0.0020 0.0068 0.0014 ( 41.01%) -0.6404* O 15 s( 1.29%)p76.40( 98.37%)d 0.26( 0.34%) -0.0000 0.1133 -0.0057 0.0012 -0.0000 0.8134 -0.0093 0.0077 -0.0012 0.5403 -0.0062 0.0066 -0.0010 -0.1727 0.0075 0.0028 -0.0002 -0.0094 0.0001 -0.0439 -0.0014 -0.0215 -0.0005 0.0284 -0.0003 0.0103 0.0009 312. (0.08235) BD*( 1) N 14 - O 16 ( 51.70%) 0.7190* N 14 s( 34.15%)p 1.92( 65.74%)d 0.00( 0.11%) 0.0000 0.5836 -0.0304 -0.0004 -0.0004 -0.3217 0.0251 -0.0040 0.0003 0.2429 -0.0345 0.0015 -0.0016 -0.7009 0.0420 0.0064 0.0016 -0.0047 -0.0010 0.0238 0.0039 -0.0097 -0.0055 0.0011 -0.0004 0.0182 0.0066 ( 48.30%) -0.6950* O 16 s( 23.90%)p 3.17( 75.65%)d 0.02( 0.45%) 0.0000 0.4883 -0.0239 0.0055 -0.0001 0.0410 -0.0033 -0.0052 0.0001 -0.4340 0.0083 0.0021 0.0003 0.7520 -0.0288 -0.0066 0.0008 -0.0083 -0.0005 0.0189 0.0015 -0.0429 -0.0026 -0.0096 0.0001 0.0459 0.0034 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 32.1 263.8 33.2 258.6 3.0 149.5 85.9 1.9 2. BD ( 1) C 1 - C 6 147.9 263.8 146.8 258.6 3.0 30.5 85.9 1.9 3. BD ( 1) C 1 - N 14 90.0 130.5 90.0 133.1 2.6 90.0 309.2 1.3 5. BD ( 1) C 2 - C 3 90.3 270.0 93.6 270.3 3.3 91.6 89.8 1.9 6. BD ( 2) C 2 - C 3 90.3 270.0 92.5 179.8 90.2 88.4 359.8 90.2 9. BD ( 1) C 3 - H 12 31.1 266.9 32.9 266.9 1.7 -- -- -- 11. BD ( 1) C 4 - N 9 90.0 269.5 90.0 270.9 1.4 90.0 88.1 1.4 12. BD ( 2) C 4 - N 9 90.0 269.5 90.0 180.3 89.2 90.0 178.7 89.2 13. BD ( 1) C 5 - C 6 90.3 90.0 88.4 89.8 1.9 86.4 270.3 3.3 14. BD ( 2) C 5 - C 6 90.3 90.0 91.6 359.8 90.2 87.5 179.8 90.2 15. BD ( 1) C 5 - H 8 148.9 266.9 147.1 266.9 1.7 -- -- -- 19. BD ( 1) N 14 - O 15 26.0 128.1 31.8 163.2 17.6 149.9 276.2 15.4 20. BD ( 2) N 14 - O 15 26.0 128.1 85.4 45.2 82.7 99.5 33.7 79.5 21. BD ( 1) N 14 - O 16 154.0 128.1 150.7 145.3 8.6 30.6 274.4 16.4 32. LP ( 1) O 15 -- -- 21.3 128.7 -- -- -- -- 33. LP ( 2) O 15 -- -- 114.9 128.7 -- -- -- -- 34. LP ( 1) O 16 -- -- 158.7 128.6 -- -- -- -- 35. LP ( 2) O 16 -- -- 65.1 128.7 -- -- -- -- 36. LP ( 3) O 16 -- -- 80.0 33.3 -- -- -- -- 294. BD*( 1) C 1 - N 14 90.0 130.5 90.0 133.1 2.6 90.0 309.2 1.3 303. BD*( 2) C 4 - N 9 90.0 269.5 90.0 180.3 89.2 90.0 178.7 89.2 311. BD*( 2) N 14 - O 15 26.0 128.1 85.4 45.2 82.7 99.5 33.7 79.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 81. RY*( 1) C 3 0.72 1.95 0.034 1. BD ( 1) C 1 - C 2 / 82. RY*( 2) C 3 2.35 1.91 0.060 1. BD ( 1) C 1 - C 2 /147. RY*( 1) C 6 0.78 1.89 0.034 1. BD ( 1) C 1 - C 2 /221. RY*( 1) N 14 0.59 1.72 0.028 1. BD ( 1) C 1 - C 2 /293. BD*( 1) C 1 - C 6 1.43 1.09 0.035 1. BD ( 1) C 1 - C 2 /295. BD*( 1) C 1 - H 17 0.73 1.04 0.025 1. BD ( 1) C 1 - C 2 /296. BD*( 1) C 2 - C 3 1.74 1.30 0.043 1. BD ( 1) C 1 - C 2 /300. BD*( 1) C 3 - H 12 3.02 1.10 0.051 1. BD ( 1) C 1 - C 2 /307. BD*( 1) C 6 - H 7 1.84 1.12 0.041 1. BD ( 1) C 1 - C 2 /312. BD*( 1) N 14 - O 16 1.36 1.13 0.036 2. BD ( 1) C 1 - C 6 / 59. RY*( 1) C 2 0.78 1.89 0.034 2. BD ( 1) C 1 - C 6 /125. RY*( 1) C 5 0.72 1.95 0.034 2. BD ( 1) C 1 - C 6 /126. RY*( 2) C 5 2.35 1.91 0.060 2. BD ( 1) C 1 - C 6 /221. RY*( 1) N 14 0.59 1.72 0.028 2. BD ( 1) C 1 - C 6 /292. BD*( 1) C 1 - C 2 1.43 1.09 0.035 2. BD ( 1) C 1 - C 6 /295. BD*( 1) C 1 - H 17 0.73 1.04 0.025 2. BD ( 1) C 1 - C 6 /298. BD*( 1) C 2 - H 13 1.84 1.12 0.041 2. BD ( 1) C 1 - C 6 /304. BD*( 1) C 5 - C 6 1.74 1.30 0.043 2. BD ( 1) C 1 - C 6 /306. BD*( 1) C 5 - H 8 3.02 1.10 0.051 2. BD ( 1) C 1 - C 6 /310. BD*( 1) N 14 - O 15 1.25 1.12 0.034 2. BD ( 1) C 1 - C 6 /311. BD*( 2) N 14 - O 15 0.62 0.60 0.020 3. BD ( 1) C 1 - N 14 / 36. LP ( 3) O 16 0.68 0.45 0.028 3. BD ( 1) C 1 - N 14 /243. RY*( 1) O 15 1.90 1.55 0.049 3. BD ( 1) C 1 - N 14 /265. RY*( 1) O 16 1.90 1.55 0.049 3. BD ( 1) C 1 - N 14 /294. BD*( 1) C 1 - N 14 0.68 0.89 0.023 3. BD ( 1) C 1 - N 14 /296. BD*( 1) C 2 - C 3 0.91 1.33 0.031 3. BD ( 1) C 1 - N 14 /297. BD*( 2) C 2 - C 3 1.45 0.74 0.030 3. BD ( 1) C 1 - N 14 /304. BD*( 1) C 5 - C 6 0.91 1.33 0.031 3. BD ( 1) C 1 - N 14 /305. BD*( 2) C 5 - C 6 1.45 0.74 0.030 4. BD ( 1) C 1 - H 17 /226. RY*( 6) N 14 0.59 1.36 0.026 4. BD ( 1) C 1 - H 17 /295. BD*( 1) C 1 - H 17 0.57 0.88 0.020 4. BD ( 1) C 1 - H 17 /296. BD*( 1) C 2 - C 3 1.03 1.13 0.031 4. BD ( 1) C 1 - H 17 /297. BD*( 2) C 2 - C 3 6.01 0.54 0.051 4. BD ( 1) C 1 - H 17 /304. BD*( 1) C 5 - C 6 1.03 1.13 0.031 4. BD ( 1) C 1 - H 17 /305. BD*( 2) C 5 - C 6 6.01 0.54 0.051 4. BD ( 1) C 1 - H 17 /310. BD*( 1) N 14 - O 15 0.54 0.96 0.020 4. BD ( 1) C 1 - H 17 /311. BD*( 2) N 14 - O 15 3.65 0.43 0.041 5. BD ( 1) C 2 - C 3 / 37. RY*( 1) C 1 1.35 1.72 0.043 5. BD ( 1) C 2 - C 3 / 38. RY*( 2) C 1 0.94 1.79 0.037 5. BD ( 1) C 2 - C 3 /103. RY*( 1) C 4 0.97 1.91 0.038 5. BD ( 1) C 2 - C 3 /104. RY*( 2) C 4 1.37 2.25 0.050 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 1 - C 2 1.57 1.18 0.038 5. BD ( 1) C 2 - C 3 /294. BD*( 1) C 1 - N 14 0.92 0.93 0.027 5. BD ( 1) C 2 - C 3 /298. BD*( 1) C 2 - H 13 1.14 1.21 0.033 5. BD ( 1) C 2 - C 3 /299. BD*( 1) C 3 - C 4 2.63 1.23 0.051 5. BD ( 1) C 2 - C 3 /300. BD*( 1) C 3 - H 12 1.74 1.18 0.041 5. BD ( 1) C 2 - C 3 /302. BD*( 1) C 4 - N 9 2.87 1.26 0.054 6. BD ( 2) C 2 - C 3 /294. BD*( 1) C 1 - N 14 4.27 0.46 0.040 6. BD ( 2) C 2 - C 3 /295. BD*( 1) C 1 - H 17 2.74 0.65 0.040 6. BD ( 2) C 2 - C 3 /297. BD*( 2) C 2 - C 3 0.68 0.32 0.014 6. BD ( 2) C 2 - C 3 /303. BD*( 2) C 4 - N 9 32.87 0.24 0.082 7. BD ( 1) C 2 - H 13 / 38. RY*( 2) C 1 1.34 1.55 0.041 7. BD ( 1) C 2 - H 13 / 81. RY*( 1) C 3 1.71 1.80 0.050 7. BD ( 1) C 2 - H 13 /211. RY*( 1) H 12 0.52 1.82 0.028 7. BD ( 1) C 2 - H 13 /293. BD*( 1) C 1 - C 6 3.00 0.94 0.048 7. BD ( 1) C 2 - H 13 /294. BD*( 1) C 1 - N 14 0.75 0.70 0.021 7. BD ( 1) C 2 - H 13 /296. BD*( 1) C 2 - C 3 1.18 1.15 0.033 7. BD ( 1) C 2 - H 13 /299. BD*( 1) C 3 - C 4 5.19 0.99 0.064 7. BD ( 1) C 2 - H 13 /300. BD*( 1) C 3 - H 12 0.82 0.94 0.025 8. BD ( 1) C 3 - C 4 / 59. RY*( 1) C 2 1.36 1.92 0.046 8. BD ( 1) C 3 - C 4 / 60. RY*( 2) C 2 1.33 1.59 0.041 8. BD ( 1) C 3 - C 4 / 61. RY*( 3) C 2 0.93 1.63 0.035 8. BD ( 1) C 3 - C 4 /125. RY*( 1) C 5 1.43 1.98 0.048 8. BD ( 1) C 3 - C 4 /126. RY*( 2) C 5 0.56 1.94 0.030 8. BD ( 1) C 3 - C 4 /179. RY*( 1) N 9 1.37 1.96 0.046 8. BD ( 1) C 3 - C 4 /296. BD*( 1) C 2 - C 3 2.76 1.33 0.054 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 2 - H 13 2.42 1.16 0.047 8. BD ( 1) C 3 - C 4 /300. BD*( 1) C 3 - H 12 0.52 1.13 0.022 8. BD ( 1) C 3 - C 4 /301. BD*( 1) C 4 - C 5 1.94 1.18 0.043 8. BD ( 1) C 3 - C 4 /302. BD*( 1) C 4 - N 9 1.33 1.21 0.036 8. BD ( 1) C 3 - C 4 /306. BD*( 1) C 5 - H 8 1.69 1.13 0.039 8. BD ( 1) C 3 - C 4 /308. BD*( 1) N 9 - H 10 3.21 1.09 0.053 9. BD ( 1) C 3 - H 12 / 59. RY*( 1) C 2 1.61 1.74 0.048 9. BD ( 1) C 3 - H 12 /103. RY*( 1) C 4 1.02 1.68 0.037 9. BD ( 1) C 3 - H 12 /107. RY*( 5) C 4 0.84 2.99 0.045 9. BD ( 1) C 3 - H 12 /292. BD*( 1) C 1 - C 2 4.82 0.95 0.060 9. BD ( 1) C 3 - H 12 /296. BD*( 1) C 2 - C 3 1.90 1.15 0.042 9. BD ( 1) C 3 - H 12 /298. BD*( 1) C 2 - H 13 0.60 0.98 0.022 9. BD ( 1) C 3 - H 12 /301. BD*( 1) C 4 - C 5 3.84 1.00 0.055 9. BD ( 1) C 3 - H 12 /302. BD*( 1) C 4 - N 9 0.59 1.03 0.022 10. BD ( 1) C 4 - C 5 / 81. RY*( 1) C 3 1.43 1.98 0.048 10. BD ( 1) C 4 - C 5 / 82. RY*( 2) C 3 0.56 1.94 0.030 10. BD ( 1) C 4 - C 5 /147. RY*( 1) C 6 1.36 1.92 0.046 10. BD ( 1) C 4 - C 5 /148. RY*( 2) C 6 1.33 1.59 0.041 10. BD ( 1) C 4 - C 5 /149. RY*( 3) C 6 0.93 1.63 0.035 10. BD ( 1) C 4 - C 5 /179. RY*( 1) N 9 1.37 1.96 0.046 10. BD ( 1) C 4 - C 5 /299. BD*( 1) C 3 - C 4 1.94 1.18 0.043 10. BD ( 1) C 4 - C 5 /300. BD*( 1) C 3 - H 12 1.69 1.13 0.039 10. BD ( 1) C 4 - C 5 /302. BD*( 1) C 4 - N 9 1.33 1.21 0.036 10. BD ( 1) C 4 - C 5 /304. BD*( 1) C 5 - C 6 2.76 1.33 0.054 10. BD ( 1) C 4 - C 5 /306. BD*( 1) C 5 - H 8 0.52 1.13 0.022 10. BD ( 1) C 4 - C 5 /307. BD*( 1) C 6 - H 7 2.42 1.16 0.047 10. BD ( 1) C 4 - C 5 /309. BD*( 1) N 9 - H 11 3.21 1.09 0.053 11. BD ( 1) C 4 - N 9 / 81. RY*( 1) C 3 0.85 2.20 0.039 11. BD ( 1) C 4 - N 9 /125. RY*( 1) C 5 0.85 2.20 0.039 11. BD ( 1) C 4 - N 9 /296. BD*( 1) C 2 - C 3 0.92 1.55 0.034 11. BD ( 1) C 4 - N 9 /299. BD*( 1) C 3 - C 4 1.33 1.40 0.039 11. BD ( 1) C 4 - N 9 /301. BD*( 1) C 4 - C 5 1.33 1.40 0.039 11. BD ( 1) C 4 - N 9 /304. BD*( 1) C 5 - C 6 0.92 1.55 0.034 11. BD ( 1) C 4 - N 9 /308. BD*( 1) N 9 - H 10 0.54 1.31 0.024 11. BD ( 1) C 4 - N 9 /309. BD*( 1) N 9 - H 11 0.54 1.31 0.024 12. BD ( 2) C 4 - N 9 /202. RY*( 2) H 10 0.61 2.27 0.034 12. BD ( 2) C 4 - N 9 /207. RY*( 2) H 11 0.61 2.27 0.034 12. BD ( 2) C 4 - N 9 /297. BD*( 2) C 2 - C 3 4.97 0.42 0.041 12. BD ( 2) C 4 - N 9 /305. BD*( 2) C 5 - C 6 4.97 0.42 0.041 13. BD ( 1) C 5 - C 6 / 37. RY*( 1) C 1 1.35 1.72 0.043 13. BD ( 1) C 5 - C 6 / 38. RY*( 2) C 1 0.94 1.79 0.037 13. BD ( 1) C 5 - C 6 /103. RY*( 1) C 4 0.97 1.91 0.038 13. BD ( 1) C 5 - C 6 /104. RY*( 2) C 4 1.37 2.25 0.050 13. BD ( 1) C 5 - C 6 /293. BD*( 1) C 1 - C 6 1.57 1.18 0.038 13. BD ( 1) C 5 - C 6 /294. BD*( 1) C 1 - N 14 0.92 0.93 0.027 13. BD ( 1) C 5 - C 6 /301. BD*( 1) C 4 - C 5 2.63 1.23 0.051 13. BD ( 1) C 5 - C 6 /302. BD*( 1) C 4 - N 9 2.87 1.26 0.054 13. BD ( 1) C 5 - C 6 /306. BD*( 1) C 5 - H 8 1.74 1.18 0.041 13. BD ( 1) C 5 - C 6 /307. BD*( 1) C 6 - H 7 1.14 1.21 0.033 14. BD ( 2) C 5 - C 6 /294. BD*( 1) C 1 - N 14 4.27 0.46 0.040 14. BD ( 2) C 5 - C 6 /295. BD*( 1) C 1 - H 17 2.74 0.65 0.040 14. BD ( 2) C 5 - C 6 /303. BD*( 2) C 4 - N 9 32.87 0.24 0.082 14. BD ( 2) C 5 - C 6 /305. BD*( 2) C 5 - C 6 0.68 0.32 0.014 15. BD ( 1) C 5 - H 8 /103. RY*( 1) C 4 1.02 1.68 0.037 15. BD ( 1) C 5 - H 8 /107. RY*( 5) C 4 0.84 2.99 0.045 15. BD ( 1) C 5 - H 8 /147. RY*( 1) C 6 1.61 1.74 0.048 15. BD ( 1) C 5 - H 8 /293. BD*( 1) C 1 - C 6 4.82 0.95 0.060 15. BD ( 1) C 5 - H 8 /299. BD*( 1) C 3 - C 4 3.84 1.00 0.055 15. BD ( 1) C 5 - H 8 /302. BD*( 1) C 4 - N 9 0.59 1.03 0.022 15. BD ( 1) C 5 - H 8 /304. BD*( 1) C 5 - C 6 1.90 1.15 0.042 15. BD ( 1) C 5 - H 8 /307. BD*( 1) C 6 - H 7 0.60 0.98 0.022 16. BD ( 1) C 6 - H 7 / 38. RY*( 2) C 1 1.34 1.55 0.041 16. BD ( 1) C 6 - H 7 /125. RY*( 1) C 5 1.71 1.80 0.050 16. BD ( 1) C 6 - H 7 /174. RY*( 1) H 8 0.52 1.82 0.028 16. BD ( 1) C 6 - H 7 /292. BD*( 1) C 1 - C 2 3.00 0.94 0.048 16. BD ( 1) C 6 - H 7 /294. BD*( 1) C 1 - N 14 0.75 0.70 0.021 16. BD ( 1) C 6 - H 7 /301. BD*( 1) C 4 - C 5 5.19 0.99 0.064 16. BD ( 1) C 6 - H 7 /304. BD*( 1) C 5 - C 6 1.18 1.15 0.033 16. BD ( 1) C 6 - H 7 /306. BD*( 1) C 5 - H 8 0.82 0.94 0.025 17. BD ( 1) N 9 - H 10 /103. RY*( 1) C 4 1.02 1.85 0.039 17. BD ( 1) N 9 - H 10 /104. RY*( 2) C 4 2.13 2.19 0.061 17. BD ( 1) N 9 - H 10 /106. RY*( 4) C 4 0.66 2.66 0.038 17. BD ( 1) N 9 - H 10 /299. BD*( 1) C 3 - C 4 4.65 1.17 0.066 17. BD ( 1) N 9 - H 10 /302. BD*( 1) C 4 - N 9 0.56 1.20 0.023 18. BD ( 1) N 9 - H 11 /103. RY*( 1) C 4 1.02 1.85 0.039 18. BD ( 1) N 9 - H 11 /104. RY*( 2) C 4 2.13 2.19 0.061 18. BD ( 1) N 9 - H 11 /106. RY*( 4) C 4 0.66 2.66 0.038 18. BD ( 1) N 9 - H 11 /301. BD*( 1) C 4 - C 5 4.65 1.17 0.066 18. BD ( 1) N 9 - H 11 /302. BD*( 1) C 4 - N 9 0.56 1.20 0.023 19. BD ( 1) N 14 - O 15 / 37. RY*( 1) C 1 0.96 2.02 0.039 19. BD ( 1) N 14 - O 15 /221. RY*( 1) N 14 0.76 2.10 0.036 20. BD ( 2) N 14 - O 15 / 36. LP ( 3) O 16 16.07 0.21 0.094 20. BD ( 2) N 14 - O 15 /266. RY*( 2) O 16 1.27 1.43 0.038 20. BD ( 2) N 14 - O 15 /295. BD*( 1) C 1 - H 17 0.88 0.84 0.024 20. BD ( 2) N 14 - O 15 /311. BD*( 2) N 14 - O 15 6.92 0.39 0.055 20. BD ( 2) N 14 - O 15 /312. BD*( 1) N 14 - O 16 1.55 0.92 0.034 21. BD ( 1) N 14 - O 16 / 36. LP ( 3) O 16 7.63 0.81 0.127 21. BD ( 1) N 14 - O 16 / 37. RY*( 1) C 1 0.95 2.03 0.039 21. BD ( 1) N 14 - O 16 /221. RY*( 1) N 14 0.74 2.11 0.035 22. CR ( 1) C 1 / 60. RY*( 2) C 2 0.76 10.99 0.082 22. CR ( 1) C 1 /148. RY*( 2) C 6 0.76 10.99 0.082 22. CR ( 1) C 1 /294. BD*( 1) C 1 - N 14 0.97 10.28 0.093 22. CR ( 1) C 1 /295. BD*( 1) C 1 - H 17 0.54 10.47 0.067 23. CR ( 1) C 2 / 37. RY*( 1) C 1 1.19 11.02 0.102 23. CR ( 1) C 2 / 81. RY*( 1) C 3 0.50 11.34 0.068 23. CR ( 1) C 2 / 82. RY*( 2) C 3 1.26 11.30 0.107 23. CR ( 1) C 2 / 83. RY*( 3) C 3 0.59 11.83 0.074 23. CR ( 1) C 2 /216. RY*( 1) H 13 0.55 11.39 0.070 23. CR ( 1) C 2 /296. BD*( 1) C 2 - C 3 0.62 10.68 0.073 23. CR ( 1) C 2 /299. BD*( 1) C 3 - C 4 0.89 10.53 0.087 24. CR ( 1) C 3 / 60. RY*( 2) C 2 1.14 10.93 0.100 24. CR ( 1) C 3 / 61. RY*( 3) C 2 1.09 10.98 0.098 24. CR ( 1) C 3 /104. RY*( 2) C 4 1.40 11.54 0.114 24. CR ( 1) C 3 /292. BD*( 1) C 1 - C 2 0.84 10.47 0.084 24. CR ( 1) C 3 /296. BD*( 1) C 2 - C 3 0.77 10.67 0.081 24. CR ( 1) C 3 /301. BD*( 1) C 4 - C 5 0.66 10.52 0.075 25. CR ( 1) C 4 / 82. RY*( 2) C 3 1.30 11.37 0.108 25. CR ( 1) C 4 /126. RY*( 2) C 5 1.30 11.37 0.108 25. CR ( 1) C 4 /183. RY*( 5) N 9 0.65 11.08 0.076 26. CR ( 1) C 5 /104. RY*( 2) C 4 1.40 11.54 0.114 26. CR ( 1) C 5 /148. RY*( 2) C 6 1.14 10.93 0.100 26. CR ( 1) C 5 /149. RY*( 3) C 6 1.09 10.98 0.098 26. CR ( 1) C 5 /293. BD*( 1) C 1 - C 6 0.84 10.47 0.084 26. CR ( 1) C 5 /299. BD*( 1) C 3 - C 4 0.66 10.52 0.075 26. CR ( 1) C 5 /304. BD*( 1) C 5 - C 6 0.77 10.67 0.081 27. CR ( 1) C 6 / 37. RY*( 1) C 1 1.19 11.02 0.102 27. CR ( 1) C 6 /125. RY*( 1) C 5 0.50 11.34 0.068 27. CR ( 1) C 6 /126. RY*( 2) C 5 1.26 11.30 0.107 27. CR ( 1) C 6 /127. RY*( 3) C 5 0.59 11.83 0.074 27. CR ( 1) C 6 /169. RY*( 1) H 7 0.55 11.39 0.070 27. CR ( 1) C 6 /301. BD*( 1) C 4 - C 5 0.89 10.53 0.087 27. CR ( 1) C 6 /304. BD*( 1) C 5 - C 6 0.62 10.68 0.073 28. CR ( 1) N 9 /103. RY*( 1) C 4 3.58 15.36 0.210 28. CR ( 1) N 9 /106. RY*( 4) C 4 0.58 16.17 0.086 28. CR ( 1) N 9 /201. RY*( 1) H 10 0.70 15.65 0.093 28. CR ( 1) N 9 /206. RY*( 1) H 11 0.70 15.65 0.093 28. CR ( 1) N 9 /299. BD*( 1) C 3 - C 4 0.55 14.68 0.081 28. CR ( 1) N 9 /301. BD*( 1) C 4 - C 5 0.55 14.68 0.081 29. CR ( 1) N 14 /247. RY*( 5) O 15 0.53 15.67 0.081 29. CR ( 1) N 14 /269. RY*( 5) O 16 0.53 15.67 0.081 30. CR ( 1) O 15 /221. RY*( 1) N 14 3.31 19.96 0.230 30. CR ( 1) O 15 /222. RY*( 2) N 14 0.80 20.21 0.114 30. CR ( 1) O 15 /224. RY*( 4) N 14 0.53 20.67 0.094 30. CR ( 1) O 15 /294. BD*( 1) C 1 - N 14 0.80 19.09 0.115 30. CR ( 1) O 15 /312. BD*( 1) N 14 - O 16 0.90 19.37 0.120 31. CR ( 1) O 16 / 36. LP ( 3) O 16 0.78 18.66 0.197 31. CR ( 1) O 16 /221. RY*( 1) N 14 3.30 19.96 0.230 31. CR ( 1) O 16 /222. RY*( 2) N 14 0.80 20.21 0.114 31. CR ( 1) O 16 /224. RY*( 4) N 14 0.53 20.67 0.094 31. CR ( 1) O 16 /294. BD*( 1) C 1 - N 14 0.79 19.09 0.115 31. CR ( 1) O 16 /310. BD*( 1) N 14 - O 15 1.08 19.36 0.132 32. LP ( 1) O 15 /221. RY*( 1) N 14 7.17 1.82 0.102 32. LP ( 1) O 15 /222. RY*( 2) N 14 0.71 2.07 0.034 32. LP ( 1) O 15 /224. RY*( 4) N 14 1.83 2.53 0.061 32. LP ( 1) O 15 /225. RY*( 5) N 14 0.68 3.18 0.042 32. LP ( 1) O 15 /294. BD*( 1) C 1 - N 14 2.83 0.95 0.048 32. LP ( 1) O 15 /312. BD*( 1) N 14 - O 16 4.05 1.23 0.064 33. LP ( 2) O 15 / 36. LP ( 3) O 16 4.38 0.01 0.011 33. LP ( 2) O 15 /221. RY*( 1) N 14 0.55 1.31 0.025 33. LP ( 2) O 15 /222. RY*( 2) N 14 1.79 1.56 0.049 33. LP ( 2) O 15 /224. RY*( 4) N 14 0.59 2.02 0.032 33. LP ( 2) O 15 /225. RY*( 5) N 14 0.74 2.67 0.041 33. LP ( 2) O 15 /293. BD*( 1) C 1 - C 6 0.60 0.69 0.019 33. LP ( 2) O 15 /294. BD*( 1) C 1 - N 14 20.56 0.44 0.086 33. LP ( 2) O 15 /297. BD*( 2) C 2 - C 3 0.51 0.30 0.011 33. LP ( 2) O 15 /311. BD*( 2) N 14 - O 15 0.55 0.19 0.010 33. LP ( 2) O 15 /312. BD*( 1) N 14 - O 16 19.62 0.72 0.108 34. LP ( 1) O 16 / 36. LP ( 3) O 16 2.56 0.52 0.058 34. LP ( 1) O 16 /221. RY*( 1) N 14 7.16 1.82 0.102 34. LP ( 1) O 16 /222. RY*( 2) N 14 0.74 2.07 0.035 34. LP ( 1) O 16 /224. RY*( 4) N 14 1.86 2.53 0.061 34. LP ( 1) O 16 /225. RY*( 5) N 14 0.67 3.18 0.041 34. LP ( 1) O 16 /294. BD*( 1) C 1 - N 14 2.82 0.95 0.048 34. LP ( 1) O 16 /310. BD*( 1) N 14 - O 15 4.52 1.22 0.067 35. LP ( 2) O 16 /221. RY*( 1) N 14 0.55 1.31 0.025 35. LP ( 2) O 16 /222. RY*( 2) N 14 1.81 1.56 0.049 35. LP ( 2) O 16 /224. RY*( 4) N 14 0.57 2.02 0.031 35. LP ( 2) O 16 /225. RY*( 5) N 14 0.75 2.67 0.041 35. LP ( 2) O 16 /292. BD*( 1) C 1 - C 2 0.60 0.69 0.019 35. LP ( 2) O 16 /294. BD*( 1) C 1 - N 14 20.58 0.44 0.086 35. LP ( 2) O 16 /305. BD*( 2) C 5 - C 6 0.51 0.30 0.011 35. LP ( 2) O 16 /310. BD*( 1) N 14 - O 15 19.12 0.72 0.106 35. LP ( 2) O 16 /311. BD*( 2) N 14 - O 15 3.65 0.19 0.027 36. LP ( 3) O 16 /223. RY*( 3) N 14 3.17 2.16 0.088 36. LP ( 3) O 16 /266. RY*( 2) O 16 0.72 1.22 0.032 36. LP ( 3) O 16 /269. RY*( 5) O 16 0.54 1.54 0.031 36. LP ( 3) O 16 /310. BD*( 1) N 14 - O 15 2.93 0.70 0.047 36. LP ( 3) O 16 /311. BD*( 2) N 14 - O 15 152.03 0.18 0.149 36. LP ( 3) O 16 /312. BD*( 1) N 14 - O 16 15.55 0.71 0.109 294. BD*( 1) C 1 - N 14 / 39. RY*( 3) C 1 1.15 1.30 0.119 294. BD*( 1) C 1 - N 14 /224. RY*( 4) N 14 0.63 1.58 0.097 294. BD*( 1) C 1 - N 14 /227. RY*( 7) N 14 1.38 1.49 0.140 294. BD*( 1) C 1 - N 14 /295. BD*( 1) C 1 - H 17 0.84 0.19 0.037 303. BD*( 2) C 4 - N 9 / 84. RY*( 4) C 3 0.58 0.90 0.047 303. BD*( 2) C 4 - N 9 /105. RY*( 3) C 4 1.43 1.91 0.108 303. BD*( 2) C 4 - N 9 /114. RY*( 12) C 4 0.78 1.35 0.067 303. BD*( 2) C 4 - N 9 /128. RY*( 4) C 5 0.58 0.90 0.047 303. BD*( 2) C 4 - N 9 /180. RY*( 2) N 9 2.68 0.57 0.081 303. BD*( 2) C 4 - N 9 /297. BD*( 2) C 2 - C 3 20.15 0.08 0.076 303. BD*( 2) C 4 - N 9 /305. BD*( 2) C 5 - C 6 20.15 0.08 0.076 311. BD*( 2) N 14 - O 15 /222. RY*( 2) N 14 0.53 1.37 0.045 311. BD*( 2) N 14 - O 15 /223. RY*( 3) N 14 2.43 1.98 0.116 311. BD*( 2) N 14 - O 15 /244. RY*( 2) O 15 2.38 1.04 0.084 311. BD*( 2) N 14 - O 15 /266. RY*( 2) O 16 1.01 1.04 0.054 311. BD*( 2) N 14 - O 15 /295. BD*( 1) C 1 - H 17 0.96 0.45 0.034 311. BD*( 2) N 14 - O 15 /310. BD*( 1) N 14 - O 15 11.56 0.53 0.123 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7N2O2) 1. BD ( 1) C 1 - C 2 1.97598 -0.86409 300(v),82(v),307(v),296(g) 293(g),312(v),147(v),295(g) 81(v),221(v) 2. BD ( 1) C 1 - C 6 1.97598 -0.86409 306(v),126(v),298(v),304(g) 292(g),310(v),311(v),59(v) 295(g),125(v),221(v) 3. BD ( 1) C 1 - N 14 1.96671 -0.89950 36(v),243(v),265(v),305(v) 297(v),296(v),304(v),294(g) 4. BD ( 1) C 1 - H 17 1.90987 -0.70102 297(v),305(v),311(v),296(v) 304(v),226(v),295(g),310(v) 5. BD ( 1) C 2 - C 3 1.98039 -0.94855 302(v),299(g),300(g),292(g) 104(v),37(v),298(g),294(v) 103(v),38(v) 6. BD ( 2) C 2 - C 3 1.80113 -0.47325 303(v),294(v),295(v),297(g) 7. BD ( 1) C 2 - H 13 1.97382 -0.71304 299(v),293(v),81(v),38(v) 296(g),300(v),294(v),211(r) 8. BD ( 1) C 3 - C 4 1.97239 -0.89811 308(v),296(g),298(v),301(g) 306(v),125(v),179(v),59(v) 60(v),302(g),61(v),126(v) 300(g) 9. BD ( 1) C 3 - H 12 1.97497 -0.71863 292(v),301(v),296(g),59(v) 103(v),107(v),298(v),302(v) 10. BD ( 1) C 4 - C 5 1.97239 -0.89811 309(v),304(g),307(v),299(g) 300(v),81(v),179(v),147(v) 148(v),302(g),149(v),82(v) 306(g) 11. BD ( 1) C 4 - N 9 1.99270 -1.11761 299(g),301(g),296(v),304(v) 81(v),125(v),308(g),309(g) 12. BD ( 2) C 4 - N 9 1.96442 -0.57580 297(v),305(v),202(v),207(v) 13. BD ( 1) C 5 - C 6 1.98039 -0.94855 302(v),301(g),306(g),293(g) 104(v),37(v),307(g),294(v) 103(v),38(v) 14. BD ( 2) C 5 - C 6 1.80113 -0.47325 303(v),294(v),295(v),36(r) 305(g) 15. BD ( 1) C 5 - H 8 1.97497 -0.71863 293(v),299(v),304(g),147(v) 103(v),107(v),307(v),302(v) 16. BD ( 1) C 6 - H 7 1.97382 -0.71304 301(v),292(v),125(v),38(v) 304(g),306(v),294(v),174(r) 17. BD ( 1) N 9 - H 10 1.98840 -0.88889 299(v),104(v),103(v),106(v) 302(g) 18. BD ( 1) N 9 - H 11 1.98840 -0.88889 301(v),104(v),103(v),106(v) 302(g) 19. BD ( 1) N 14 - O 15 1.99481 -1.24887 37(v),221(g) 20. BD ( 2) N 14 - O 15 1.98788 -0.65789 36(v),311(g),312(g),266(v) 295(v) 21. BD ( 1) N 14 - O 16 1.99118 -1.25900 36(g),37(v),221(g),311(g) 22. CR ( 1) C 1 1.99897 -10.29541 294(g),60(v),148(v),295(g) 23. CR ( 1) C 2 1.99910 -10.25263 82(v),37(v),299(v),296(g) 83(v),216(v),81(v) 24. CR ( 1) C 3 1.99899 -10.23943 104(v),60(v),61(v),292(v) 296(g),301(v) 25. CR ( 1) C 4 1.99916 -10.33185 82(v),126(v),183(v) 26. CR ( 1) C 5 1.99899 -10.23943 104(v),148(v),149(v),293(v) 304(g),299(v) 27. CR ( 1) C 6 1.99910 -10.25263 126(v),37(v),301(v),304(g) 127(v),169(v),125(v) 28. CR ( 1) N 9 1.99932 -14.39756 103(v),201(v),206(v),106(v) 299(v),301(v) 29. CR ( 1) N 14 1.99957 -14.57494 36(v),247(v),269(v) 30. CR ( 1) O 15 1.99978 -19.10314 221(v),312(v),294(v),222(v) 224(v) 31. CR ( 1) O 16 1.99978 -19.10314 221(v),36(g),310(v),294(v) 222(v),224(v) 32. LP ( 1) O 15 1.97759 -0.96465 221(v),312(v),294(v),224(v) 222(v),225(v) 33. LP ( 2) O 15 1.86568 -0.45715 294(v),312(v),36(r),222(v) 225(v),311(g),293(r),224(v) 221(v) 34. LP ( 1) O 16 1.97759 -0.96469 36(g),221(v),310(v),294(v) 224(v),222(v),225(v) 35. LP ( 2) O 16 1.86568 -0.45715 294(v),310(v),311(v),222(v) 225(v),292(r),224(v),221(v) 36. LP ( 3) O 16 1.40031 -0.44551 311(v),312(g),223(v),310(v) 266(g),269(g) 37. RY*( 1) C 1 0.00684 0.76817 38. RY*( 2) C 1 0.00515 0.83748 39. RY*( 3) C 1 0.00180 1.28830 40. RY*( 4) C 1 0.00109 0.78537 41. RY*( 5) C 1 0.00075 1.02930 42. RY*( 6) C 1 0.00058 1.37644 43. RY*( 7) C 1 0.00051 1.13585 44. RY*( 8) C 1 0.00040 1.68497 45. RY*( 9) C 1 0.00035 2.75838 46. RY*( 10) C 1 0.00024 2.04417 47. RY*( 11) C 1 0.00010 0.81965 48. RY*( 12) C 1 0.00011 2.01028 49. RY*( 13) C 1 0.00009 2.62431 50. RY*( 14) C 1 0.00003 3.67176 51. RY*( 15) C 1 0.00002 1.64176 52. RY*( 16) C 1 0.00001 2.94608 53. RY*( 17) C 1 0.00001 1.14378 54. RY*( 18) C 1 0.00000 2.07511 55. RY*( 19) C 1 0.00001 1.93438 56. RY*( 20) C 1 0.00000 3.33924 57. RY*( 21) C 1 0.00000 20.91026 58. RY*( 22) C 1 0.00000 2.54950 59. RY*( 1) C 2 0.00536 1.02591 60. RY*( 2) C 2 0.00367 0.69334 61. RY*( 3) C 2 0.00198 0.73642 62. RY*( 4) C 2 0.00075 1.30049 63. RY*( 5) C 2 0.00051 1.15566 64. RY*( 6) C 2 0.00038 1.42591 65. RY*( 7) C 2 0.00026 2.56285 66. RY*( 8) C 2 0.00023 1.35503 67. RY*( 9) C 2 0.00015 1.63614 68. RY*( 10) C 2 0.00009 2.15928 69. RY*( 11) C 2 0.00010 1.74441 70. RY*( 12) C 2 0.00006 2.29310 71. RY*( 13) C 2 0.00004 1.88046 72. RY*( 14) C 2 0.00005 1.88844 73. RY*( 15) C 2 0.00001 2.69607 74. RY*( 16) C 2 0.00001 1.77642 75. RY*( 17) C 2 0.00002 1.93073 76. RY*( 18) C 2 0.00001 2.67851 77. RY*( 19) C 2 0.00000 3.10190 78. RY*( 20) C 2 0.00000 3.28431 79. RY*( 21) C 2 0.00000 19.11069 80. RY*( 22) C 2 0.00001 2.46161 81. RY*( 1) C 3 0.00589 1.08362 82. RY*( 2) C 3 0.00276 1.04238 83. RY*( 3) C 3 0.00092 1.57637 84. RY*( 4) C 3 0.00053 0.65825 85. RY*( 5) C 3 0.00042 1.28767 86. RY*( 6) C 3 0.00034 0.62946 87. RY*( 7) C 3 0.00022 1.61827 88. RY*( 8) C 3 0.00019 1.14844 89. RY*( 9) C 3 0.00013 1.43992 90. RY*( 10) C 3 0.00009 2.73744 91. RY*( 11) C 3 0.00006 2.70210 92. RY*( 12) C 3 0.00004 2.26675 93. RY*( 13) C 3 0.00004 1.66488 94. RY*( 14) C 3 0.00002 5.00057 95. RY*( 15) C 3 0.00000 1.87739 96. RY*( 16) C 3 0.00000 2.78660 97. RY*( 17) C 3 0.00000 17.18129 98. RY*( 18) C 3 0.00000 0.28416 99. RY*( 19) C 3 0.00001 2.40654 100. RY*( 20) C 3 0.00000 3.19692 101. RY*( 21) C 3 0.00000 2.70376 102. RY*( 22) C 3 0.00001 3.02536 103. RY*( 1) C 4 0.00530 0.95812 104. RY*( 2) C 4 0.00505 1.29780 105. RY*( 3) C 4 0.00233 1.67410 106. RY*( 4) C 4 0.00164 1.77005 107. RY*( 5) C 4 0.00140 2.27520 108. RY*( 6) C 4 0.00091 1.37210 109. RY*( 7) C 4 0.00049 2.01286 110. RY*( 8) C 4 0.00018 2.13360 111. RY*( 9) C 4 0.00012 3.80288 112. RY*( 10) C 4 0.00010 2.25759 113. RY*( 11) C 4 0.00006 2.60351 114. RY*( 12) C 4 0.00005 1.11735 115. RY*( 13) C 4 0.00003 2.75302 116. RY*( 14) C 4 0.00002 0.95770 117. RY*( 15) C 4 0.00003 4.49380 118. RY*( 16) C 4 0.00000 2.11817 119. RY*( 17) C 4 0.00000 13.68273 120. RY*( 18) C 4 0.00000 0.52218 121. RY*( 19) C 4 0.00000 2.37167 122. RY*( 20) C 4 0.00000 3.44895 123. RY*( 21) C 4 0.00000 2.04961 124. RY*( 22) C 4 0.00000 2.21250 125. RY*( 1) C 5 0.00589 1.08362 126. RY*( 2) C 5 0.00276 1.04238 127. RY*( 3) C 5 0.00092 1.57637 128. RY*( 4) C 5 0.00053 0.65825 129. RY*( 5) C 5 0.00042 1.28767 130. RY*( 6) C 5 0.00034 0.62946 131. RY*( 7) C 5 0.00022 1.61827 132. RY*( 8) C 5 0.00019 1.14844 133. RY*( 9) C 5 0.00013 1.43992 134. RY*( 10) C 5 0.00009 2.73744 135. RY*( 11) C 5 0.00006 2.70210 136. RY*( 12) C 5 0.00004 2.26675 137. RY*( 13) C 5 0.00004 1.66488 138. RY*( 14) C 5 0.00002 5.00057 139. RY*( 15) C 5 0.00000 1.87739 140. RY*( 16) C 5 0.00000 2.78660 141. RY*( 17) C 5 0.00000 17.18129 142. RY*( 18) C 5 0.00000 0.28416 143. RY*( 19) C 5 0.00001 2.40654 144. RY*( 20) C 5 0.00000 3.19692 145. RY*( 21) C 5 0.00000 2.70376 146. RY*( 22) C 5 0.00001 3.02536 147. RY*( 1) C 6 0.00536 1.02591 148. RY*( 2) C 6 0.00367 0.69334 149. RY*( 3) C 6 0.00198 0.73642 150. RY*( 4) C 6 0.00075 1.30049 151. RY*( 5) C 6 0.00051 1.15566 152. RY*( 6) C 6 0.00038 1.42591 153. RY*( 7) C 6 0.00026 2.56285 154. RY*( 8) C 6 0.00023 1.35503 155. RY*( 9) C 6 0.00015 1.63614 156. RY*( 10) C 6 0.00009 2.15928 157. RY*( 11) C 6 0.00010 1.74441 158. RY*( 12) C 6 0.00006 2.29310 159. RY*( 13) C 6 0.00004 1.88046 160. RY*( 14) C 6 0.00005 1.88844 161. RY*( 15) C 6 0.00001 2.69607 162. RY*( 16) C 6 0.00001 1.77642 163. RY*( 17) C 6 0.00002 1.93073 164. RY*( 18) C 6 0.00001 2.67851 165. RY*( 19) C 6 0.00000 3.10190 166. RY*( 20) C 6 0.00000 3.28431 167. RY*( 21) C 6 0.00000 19.11069 168. RY*( 22) C 6 0.00001 2.46161 169. RY*( 1) H 7 0.00087 1.14109 170. RY*( 2) H 7 0.00016 1.94220 171. RY*( 3) H 7 0.00017 1.78553 172. RY*( 4) H 7 0.00004 2.35244 173. RY*( 5) H 7 0.00003 2.34918 174. RY*( 1) H 8 0.00071 1.10591 175. RY*( 2) H 8 0.00022 1.76244 176. RY*( 3) H 8 0.00015 2.02464 177. RY*( 4) H 8 0.00004 2.40951 178. RY*( 5) H 8 0.00005 2.24458 179. RY*( 1) N 9 0.00290 1.05979 180. RY*( 2) N 9 0.00221 0.33540 181. RY*( 3) N 9 0.00034 1.93430 182. RY*( 4) N 9 0.00029 1.35057 183. RY*( 5) N 9 0.00025 0.74873 184. RY*( 6) N 9 0.00015 0.78158 185. RY*( 7) N 9 0.00009 2.09365 186. RY*( 8) N 9 0.00005 0.91245 187. RY*( 9) N 9 0.00001 2.58139 188. RY*( 10) N 9 0.00001 1.15672 189. RY*( 11) N 9 0.00001 0.77345 190. RY*( 12) N 9 0.00000 4.33920 191. RY*( 13) N 9 0.00000 1.18450 192. RY*( 14) N 9 0.00000 4.46784 193. RY*( 15) N 9 0.00000 0.43343 194. RY*( 16) N 9 0.00000 4.48434 195. RY*( 17) N 9 0.00000 3.61025 196. RY*( 18) N 9 0.00001 4.58649 197. RY*( 19) N 9 0.00000 33.44072 198. RY*( 20) N 9 0.00000 4.56977 199. RY*( 21) N 9 0.00001 2.55700 200. RY*( 22) N 9 0.00000 4.71983 201. RY*( 1) H 10 0.00078 1.25442 202. RY*( 2) H 10 0.00052 1.69005 203. RY*( 3) H 10 0.00020 1.77866 204. RY*( 4) H 10 0.00009 2.13204 205. RY*( 5) H 10 0.00002 2.39897 206. RY*( 1) H 11 0.00078 1.25442 207. RY*( 2) H 11 0.00052 1.69005 208. RY*( 3) H 11 0.00020 1.77866 209. RY*( 4) H 11 0.00009 2.13204 210. RY*( 5) H 11 0.00002 2.39897 211. RY*( 1) H 12 0.00071 1.10591 212. RY*( 2) H 12 0.00022 1.76244 213. RY*( 3) H 12 0.00015 2.02464 214. RY*( 4) H 12 0.00004 2.40951 215. RY*( 5) H 12 0.00005 2.24458 216. RY*( 1) H 13 0.00087 1.14109 217. RY*( 2) H 13 0.00016 1.94220 218. RY*( 3) H 13 0.00017 1.78553 219. RY*( 4) H 13 0.00004 2.35244 220. RY*( 5) H 13 0.00003 2.34918 221. RY*( 1) N 14 0.01790 0.85240 222. RY*( 2) N 14 0.00918 1.10559 223. RY*( 3) N 14 0.00754 1.71155 224. RY*( 4) N 14 0.00388 1.56369 225. RY*( 5) N 14 0.00326 2.21141 226. RY*( 6) N 14 0.00238 0.66373 227. RY*( 7) N 14 0.00064 1.47987 228. RY*( 8) N 14 0.00018 1.46302 229. RY*( 9) N 14 0.00010 1.45592 230. RY*( 10) N 14 0.00004 1.66969 231. RY*( 11) N 14 0.00005 4.11855 232. RY*( 12) N 14 0.00002 1.81461 233. RY*( 13) N 14 0.00001 1.17468 234. RY*( 14) N 14 0.00000 4.46823 235. RY*( 15) N 14 0.00000 3.61013 236. RY*( 16) N 14 0.00000 3.39225 237. RY*( 17) N 14 0.00000 33.82509 238. RY*( 18) N 14 0.00001 4.29732 239. RY*( 19) N 14 0.00000 4.04244 240. RY*( 20) N 14 0.00000 4.39358 241. RY*( 21) N 14 0.00000 0.60208 242. RY*( 22) N 14 0.00000 4.43163 243. RY*( 1) O 15 0.00343 0.65121 244. RY*( 2) O 15 0.00196 0.77070 245. RY*( 3) O 15 0.00065 0.91015 246. RY*( 4) O 15 0.00023 1.80530 247. RY*( 5) O 15 0.00014 1.09522 248. RY*( 6) O 15 0.00010 1.40100 249. RY*( 7) O 15 0.00006 2.51423 250. RY*( 8) O 15 0.00003 1.57237 251. RY*( 9) O 15 0.00002 2.26910 252. RY*( 10) O 15 0.00000 4.78302 253. RY*( 11) O 15 0.00000 49.24987 254. RY*( 12) O 15 0.00000 3.03413 255. RY*( 13) O 15 0.00001 1.49606 256. RY*( 14) O 15 0.00000 6.44259 257. RY*( 15) O 15 0.00000 2.13575 258. RY*( 16) O 15 0.00000 6.51583 259. RY*( 17) O 15 0.00001 0.70920 260. RY*( 18) O 15 0.00000 6.42755 261. RY*( 19) O 15 0.00000 4.89786 262. RY*( 20) O 15 0.00000 6.54777 263. RY*( 21) O 15 0.00001 1.64354 264. RY*( 22) O 15 0.00000 6.44332 265. RY*( 1) O 16 0.00343 0.65135 266. RY*( 2) O 16 0.00165 0.77069 267. RY*( 3) O 16 0.00065 0.91171 268. RY*( 4) O 16 0.00023 1.80531 269. RY*( 5) O 16 0.00014 1.09522 270. RY*( 6) O 16 0.00010 1.40072 271. RY*( 7) O 16 0.00006 2.51523 272. RY*( 8) O 16 0.00003 1.39504 273. RY*( 9) O 16 0.00001 1.35665 274. RY*( 10) O 16 0.00001 0.71927 275. RY*( 11) O 16 0.00001 1.87135 276. RY*( 12) O 16 0.00000 4.34652 277. RY*( 13) O 16 0.00001 1.66633 278. RY*( 14) O 16 0.00000 6.48697 279. RY*( 15) O 16 0.00000 4.81680 280. RY*( 16) O 16 0.00000 6.44699 281. RY*( 17) O 16 0.00000 1.73461 282. RY*( 18) O 16 0.00000 6.42728 283. RY*( 19) O 16 0.00000 49.23398 284. RY*( 20) O 16 0.00000 6.53659 285. RY*( 21) O 16 0.00000 4.62281 286. RY*( 22) O 16 0.00000 6.50558 287. RY*( 1) H 17 0.00106 0.73037 288. RY*( 2) H 17 0.00015 2.09364 289. RY*( 3) H 17 0.00012 2.28757 290. RY*( 4) H 17 0.00006 1.80209 291. RY*( 5) H 17 0.00004 2.55803 292. BD*( 1) C 1 - C 2 0.02062 0.22961 293. BD*( 1) C 1 - C 6 0.02062 0.22961 294. BD*( 1) C 1 - N 14 0.16657 -0.01376 297(v),305(v),227(g),39(g) 295(g),224(g) 295. BD*( 1) C 1 - H 17 0.01968 0.17893 296. BD*( 1) C 2 - C 3 0.01209 0.43225 297. BD*( 2) C 2 - C 3 0.06628 -0.15751 298. BD*( 1) C 2 - H 13 0.01189 0.25784 299. BD*( 1) C 3 - C 4 0.02598 0.28066 300. BD*( 1) C 3 - H 12 0.01440 0.23100 301. BD*( 1) C 4 - C 5 0.02598 0.28066 302. BD*( 1) C 4 - N 9 0.01534 0.30724 303. BD*( 2) C 4 - N 9 0.36912 -0.23680 297(v),305(v),180(g),105(g) 114(g),84(v),128(v) 304. BD*( 1) C 5 - C 6 0.01209 0.43225 305. BD*( 2) C 5 - C 6 0.06628 -0.15751 306. BD*( 1) C 5 - H 8 0.01440 0.23100 307. BD*( 1) C 6 - H 7 0.01189 0.25784 308. BD*( 1) N 9 - H 10 0.00962 0.19265 309. BD*( 1) N 9 - H 11 0.00962 0.19265 310. BD*( 1) N 14 - O 15 0.08263 0.25858 311. BD*( 2) N 14 - O 15 0.56053 -0.26672 36(v),310(g),223(g),244(g) 266(v),295(v),222(g) 312. BD*( 1) N 14 - O 16 0.08235 0.26580 ------------------------------- Total Lewis 70.22137 ( 97.5297%) Valence non-Lewis 1.61799 ( 2.2472%) Rydberg non-Lewis 0.16064 ( 0.2231%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H7N2O2(1+)\ESSELMAN\03- May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H7 O2N2(+1) para-nitration arenium aniline\\1,1\C\C,1,1.482751285\C,2,1.3 41615262,1,121.5693001\C,3,1.441565144,2,120.2191338,1,-3.39794591,0\C ,4,1.441565144,3,120.153431,2,-0.90751809,0\C,1,1.482751285,2,115.8472 643,3,7.26490833,0\H,6,1.082338745,1,117.3262314,2,174.0754728,0\H,5,1 .08361915,6,120.7960004,1,-178.0194466,0\N,4,1.314557559,3,119.9151639 ,2,-179.4404424,0\H,9,1.012429187,4,121.5883955,3,179.0434681,0\H,9,1. 012429187,4,121.5883955,3,-0.50701997,0\H,3,1.08361915,4,118.969991,5, 177.7008184,0\H,2,1.082338745,3,121.0906099,4,177.9926188,0\N,1,1.5733 47212,2,111.3841518,3,135.9323455,0\O,14,1.209493823,1,115.9381397,2,2 5.63736018,0\O,14,1.209493823,1,115.9381397,2,-156.6446281,0\H,1,1.102 373218,2,108.15516,3,-114.2837606,0\\Version=ES64L-G16RevC.01\State=1- A'\HF=-492.5834044\RMSD=2.219e-09\Dipole=3.189633,1.3099449,1.8791542\ Quadrupole=8.7137744,-10.900194,2.1864197,-1.4946525,6.826088,-0.22982 71\PG=CS [SG(C2H1N2),X(C4H6O2)]\\@ The archive entry for this job was punched. IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 5 minutes 32.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.6 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun May 3 08:55:31 2026.