Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262246/Gau-154290.inp" -scrdir="/scratch/webmo-1704971/262246/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 154292. 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 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------- C7H5O4N m-nitrobenzoic acid 1 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 C 4 B8 5 A7 6 D6 0 O 9 B9 4 A8 5 D7 0 H 10 B10 9 A9 4 D8 0 O 9 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 N 2 B13 1 A12 6 D11 0 O 14 B14 2 A13 1 D12 0 O 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.38884 B2 1.38589 B3 1.39332 B4 1.3971 B5 1.38951 B6 1.0824 B7 1.08219 B8 1.48938 B9 1.35205 B10 0.96979 B11 1.20629 B12 1.07928 B13 1.47754 B14 1.22465 B15 1.22395 B16 1.08055 A1 122.27224 A2 118.49743 A3 120.04301 A4 118.67878 A5 119.73511 A6 121.09317 A7 118.12397 A8 112.9713 A9 106.78346 A10 124.41583 A11 121.47577 A12 118.92754 A13 117.51478 A14 117.62576 A15 119.50792 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 0. D13 180. D14 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.388845 3 6 0 1.171796 0.000000 2.128829 4 6 0 2.387699 0.000000 1.448439 5 6 0 2.407515 0.000000 0.051484 6 6 0 1.219047 0.000000 -0.666822 7 1 0 1.239001 0.000000 -1.749042 8 1 0 3.365168 0.000000 -0.452538 9 6 0 3.691140 0.000000 2.169065 10 8 0 3.550626 0.000000 3.513789 11 1 0 4.444972 0.000000 3.888797 12 8 0 4.769305 0.000000 1.628042 13 1 0 1.129509 0.000000 3.207284 14 7 0 -1.293188 0.000000 2.103534 15 8 0 -2.313728 0.000000 1.426575 16 8 0 -1.265382 0.000000 3.327164 17 1 0 -0.940386 0.000000 -0.532216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388845 0.000000 3 C 2.430024 1.385887 0.000000 4 C 2.792684 2.388443 1.393324 0.000000 5 C 2.408065 2.754027 2.417098 1.397095 0.000000 6 C 1.389506 2.389945 2.796050 2.416625 1.388676 7 H 2.143425 3.373642 3.878453 3.397557 2.146466 8 H 3.395460 3.836020 3.387379 2.137559 1.082191 9 C 4.281280 3.772700 2.519666 1.489383 2.476256 10 O 4.995364 4.137914 2.752626 2.370247 3.646129 11 H 5.905973 5.099759 3.716338 3.191821 4.344676 12 O 5.039523 4.775299 3.632198 2.388368 2.839646 13 H 3.400362 2.140681 1.079284 2.162540 3.404758 14 N 2.469249 1.477537 2.465114 3.738727 4.231562 15 O 2.718171 2.314036 3.555565 4.701478 4.917420 16 O 3.559664 2.314794 2.715850 4.107872 4.921407 17 H 1.080546 2.138878 3.397421 3.872873 3.398403 6 7 8 9 10 6 C 0.000000 7 H 1.082404 0.000000 8 H 2.156793 2.490283 0.000000 9 C 3.762114 4.622181 2.641791 0.000000 10 O 4.786833 5.748130 3.970660 1.352045 0.000000 11 H 5.582138 6.485637 4.473608 1.877696 0.969786 12 O 4.227379 4.885462 2.510062 1.206294 2.245266 13 H 3.875141 4.957536 4.288644 2.764029 2.440441 14 N 3.739812 4.610241 5.313548 4.984759 5.044934 15 O 4.106435 4.765126 5.981717 6.050598 6.224718 16 O 4.703648 5.660371 5.977302 5.090020 4.819623 17 H 2.163624 2.496075 4.306291 5.361712 6.044779 11 12 13 14 15 11 H 0.000000 12 O 2.283902 0.000000 13 H 3.384783 3.967634 0.000000 14 N 6.009463 6.081111 2.662278 0.000000 15 O 7.193231 7.085898 3.876443 1.224654 0.000000 16 O 5.737907 6.269327 2.397890 1.223945 2.170546 17 H 6.967599 6.104694 4.274147 2.659257 2.392265 16 17 16 O 0.000000 17 H 3.873040 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290858 -1.526455 0.000000 2 6 0 -1.211947 -0.139854 0.000000 3 6 0 0.000000 0.532356 -0.000000 4 6 0 1.175281 -0.216020 0.000000 5 6 0 1.115693 -1.611844 0.000000 6 6 0 -0.111668 -2.261463 0.000000 7 1 0 -0.153235 -3.343069 0.000000 8 1 0 2.043162 -2.169463 0.000000 9 6 0 2.517561 0.429384 -0.000000 10 8 0 2.453678 1.779919 -0.000000 11 1 0 3.367886 2.103507 -0.000000 12 8 0 3.563244 -0.172024 -0.000000 13 1 0 0.019057 1.611472 -0.000000 14 7 0 -2.462439 0.647157 -0.000000 15 8 0 -3.519794 0.029276 0.000000 16 8 0 -2.365154 1.867230 -0.000000 17 1 0 -2.259964 -2.004381 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8956915 0.6029446 0.4574483 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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 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 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 **** 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 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 658.8814677076 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.51D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 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") (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -625.526035513 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19686 -19.17476 -19.17469 -19.13872 -14.56964 Alpha occ. eigenvalues -- -10.33398 -10.25930 -10.22938 -10.22607 -10.22583 Alpha occ. eigenvalues -- -10.22179 -10.21794 -1.25080 -1.13825 -1.07786 Alpha occ. eigenvalues -- -1.04848 -0.91959 -0.83596 -0.80920 -0.72667 Alpha occ. eigenvalues -- -0.70170 -0.64979 -0.60575 -0.58493 -0.55592 Alpha occ. eigenvalues -- -0.54246 -0.53478 -0.52391 -0.50968 -0.49376 Alpha occ. eigenvalues -- -0.48298 -0.47787 -0.43688 -0.41394 -0.41141 Alpha occ. eigenvalues -- -0.40263 -0.35446 -0.33570 -0.33381 -0.31669 Alpha occ. eigenvalues -- -0.31142 -0.30667 -0.30437 Alpha virt. eigenvalues -- -0.11481 -0.08585 -0.03486 -0.01351 -0.00048 Alpha virt. eigenvalues -- 0.01926 0.02289 0.02530 0.03565 0.04265 Alpha virt. eigenvalues -- 0.05175 0.06031 0.06720 0.07554 0.07907 Alpha virt. eigenvalues -- 0.09180 0.10621 0.11086 0.12045 0.12081 Alpha virt. eigenvalues -- 0.12286 0.12825 0.13006 0.14206 0.14968 Alpha virt. eigenvalues -- 0.15427 0.16249 0.16420 0.17400 0.17797 Alpha virt. eigenvalues -- 0.17905 0.18613 0.19025 0.19406 0.20053 Alpha virt. eigenvalues -- 0.20697 0.20991 0.21579 0.21638 0.22585 Alpha virt. eigenvalues -- 0.23704 0.24533 0.25004 0.25199 0.25934 Alpha virt. eigenvalues -- 0.26149 0.26282 0.27119 0.27559 0.28002 Alpha virt. eigenvalues -- 0.28388 0.29440 0.29576 0.30206 0.31552 Alpha virt. eigenvalues -- 0.33303 0.33552 0.35457 0.35708 0.37882 Alpha virt. eigenvalues -- 0.39717 0.40712 0.41264 0.41846 0.42866 Alpha virt. eigenvalues -- 0.44248 0.45606 0.45799 0.47793 0.48250 Alpha virt. eigenvalues -- 0.49659 0.51113 0.51445 0.52457 0.53379 Alpha virt. eigenvalues -- 0.53821 0.54802 0.56978 0.57842 0.58109 Alpha virt. eigenvalues -- 0.59253 0.59534 0.60236 0.60664 0.61746 Alpha virt. eigenvalues -- 0.62810 0.65300 0.66532 0.66586 0.67788 Alpha virt. eigenvalues -- 0.68803 0.69444 0.72436 0.73064 0.74217 Alpha virt. eigenvalues -- 0.75332 0.76777 0.78164 0.78744 0.78925 Alpha virt. eigenvalues -- 0.79816 0.80770 0.83071 0.83490 0.85115 Alpha virt. eigenvalues -- 0.87144 0.89283 0.90067 0.91331 0.95821 Alpha virt. eigenvalues -- 0.95982 0.97381 1.00366 1.00904 1.02521 Alpha virt. eigenvalues -- 1.03235 1.04373 1.05095 1.06248 1.06695 Alpha virt. eigenvalues -- 1.09053 1.11298 1.11538 1.12472 1.12562 Alpha virt. eigenvalues -- 1.13473 1.15122 1.16703 1.17823 1.18825 Alpha virt. eigenvalues -- 1.21388 1.21920 1.23476 1.23568 1.24984 Alpha virt. eigenvalues -- 1.27895 1.28593 1.28708 1.30687 1.31302 Alpha virt. eigenvalues -- 1.31758 1.32906 1.33653 1.33688 1.36946 Alpha virt. eigenvalues -- 1.43669 1.46359 1.48073 1.49381 1.50407 Alpha virt. eigenvalues -- 1.53055 1.55817 1.56013 1.57818 1.60068 Alpha virt. eigenvalues -- 1.63038 1.63049 1.63988 1.65675 1.67275 Alpha virt. eigenvalues -- 1.70042 1.71507 1.73944 1.76411 1.77630 Alpha virt. eigenvalues -- 1.80541 1.82497 1.85230 1.85719 1.87415 Alpha virt. eigenvalues -- 1.88998 1.89492 1.91754 1.93645 2.02912 Alpha virt. eigenvalues -- 2.03738 2.04411 2.06963 2.14401 2.17486 Alpha virt. eigenvalues -- 2.19537 2.25804 2.27263 2.31949 2.38123 Alpha virt. eigenvalues -- 2.38881 2.49956 2.53157 2.56507 2.58215 Alpha virt. eigenvalues -- 2.59992 2.59995 2.61506 2.64969 2.67729 Alpha virt. eigenvalues -- 2.70566 2.71777 2.73609 2.74451 2.75333 Alpha virt. eigenvalues -- 2.79802 2.80759 2.82142 2.82889 2.86696 Alpha virt. eigenvalues -- 2.90230 2.90579 2.93874 3.05256 3.06554 Alpha virt. eigenvalues -- 3.06686 3.11600 3.11708 3.15376 3.15888 Alpha virt. eigenvalues -- 3.21561 3.23586 3.24148 3.25929 3.28417 Alpha virt. eigenvalues -- 3.31654 3.34865 3.36292 3.38677 3.42579 Alpha virt. eigenvalues -- 3.43003 3.44188 3.47837 3.49386 3.52347 Alpha virt. eigenvalues -- 3.54088 3.55080 3.56721 3.57926 3.58409 Alpha virt. eigenvalues -- 3.58818 3.60811 3.63506 3.64232 3.73137 Alpha virt. eigenvalues -- 3.74076 3.77306 3.78488 3.78547 3.86584 Alpha virt. eigenvalues -- 3.87592 3.89345 3.90527 3.92769 3.97583 Alpha virt. eigenvalues -- 4.00402 4.08164 4.11904 4.14227 4.30035 Alpha virt. eigenvalues -- 4.42737 4.52245 4.58898 4.63111 4.76700 Alpha virt. eigenvalues -- 4.80118 4.81592 4.82519 4.93994 4.99931 Alpha virt. eigenvalues -- 5.01133 5.03006 5.03352 5.04750 5.09965 Alpha virt. eigenvalues -- 5.24208 5.28305 5.47522 5.49863 5.52951 Alpha virt. eigenvalues -- 5.84115 5.98972 6.12089 6.32910 6.70939 Alpha virt. eigenvalues -- 6.72734 6.72908 6.78660 6.80310 6.83380 Alpha virt. eigenvalues -- 6.86605 6.90997 6.93917 6.94676 6.99777 Alpha virt. eigenvalues -- 7.03325 7.05916 7.15396 7.16304 7.22288 Alpha virt. eigenvalues -- 7.25502 7.28079 7.30570 7.36122 23.65081 Alpha virt. eigenvalues -- 23.93822 23.98785 24.06843 24.09975 24.15986 Alpha virt. eigenvalues -- 24.18749 35.55232 49.91606 49.93638 50.03543 Alpha virt. eigenvalues -- 50.04977 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19686 -19.17476 -19.17469 -19.13872 -14.56964 1 1 C 1S 0.00000 0.00001 -0.00002 -0.00000 -0.00001 2 2S -0.00000 -0.00003 0.00009 0.00002 0.00007 3 2PX 0.00002 -0.00007 -0.00004 -0.00002 -0.00010 4 2PY -0.00002 0.00005 0.00011 0.00003 0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00012 0.00071 -0.00107 -0.00024 -0.00113 7 3PX -0.00010 0.00037 0.00013 0.00014 0.00045 8 3PY 0.00013 0.00009 -0.00116 -0.00032 -0.00080 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00111 -0.00914 0.00175 0.00210 0.00864 11 4PX -0.00133 0.00119 -0.00268 -0.00047 0.00792 12 4PY 0.00017 -0.00350 0.00184 -0.00004 0.00095 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.02023 0.07148 -0.02950 0.02074 0.04779 15 5PX 0.00127 -0.00071 0.00553 0.00332 0.00536 16 5PY 0.00534 0.01336 -0.01342 0.00099 0.00836 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00000 -0.00001 0.00002 0.00001 0.00006 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00001 -0.00004 0.00009 -0.00000 -0.00001 22 6D-2 -0.00002 -0.00001 0.00001 0.00003 -0.00006 23 7D 0 0.00010 0.00028 -0.00006 -0.00005 -0.00048 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00001 0.00055 0.00026 -0.00004 0.00134 27 7D-2 0.00012 0.00150 -0.00004 -0.00012 0.00227 28 2 C 1S -0.00000 -0.00001 -0.00002 0.00000 0.00002 29 2S 0.00001 0.00005 0.00008 -0.00001 -0.00010 30 2PX 0.00001 -0.00005 -0.00015 -0.00002 -0.00020 31 2PY 0.00003 0.00010 0.00004 -0.00004 0.00011 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00013 -0.00042 -0.00071 0.00000 0.00068 34 3PX -0.00007 0.00042 0.00108 0.00024 -0.00001 35 3PY -0.00018 -0.00064 -0.00032 0.00038 0.00010 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00419 0.00172 0.00558 0.00562 0.00667 38 4PX 0.00032 -0.00522 0.00581 0.00474 -0.01474 39 4PY 0.00215 -0.00944 0.00517 0.00224 0.01066 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.02643 0.01318 0.03265 -0.02673 -0.03937 42 5PX -0.00365 0.02043 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0.00031 343 6D-2 0.00000 0.00000 0.00012 344 7D 0 -0.00000 0.00000 0.00000 0.00038 345 7D+1 0.00000 0.00000 -0.00000 0.00000 0.00001 346 7D-1 0.00024 0.00000 0.00000 -0.00000 0.00000 347 7D+2 0.00000 0.00026 0.00000 -0.00000 0.00000 348 7D-2 0.00000 0.00000 0.00017 -0.00000 -0.00000 349 17 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 350 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 351 3S 0.00000 -0.00000 0.00000 -0.00000 0.00000 352 4PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 353 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 354 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 346 347 348 349 350 346 7D-1 0.00219 347 7D+2 0.00000 0.00113 348 7D-2 0.00000 0.00000 0.00130 349 17 H 1S -0.00000 -0.00000 -0.00000 0.08224 350 2S 0.00000 0.00000 -0.00000 0.08294 0.16843 351 3S 0.00000 -0.00000 -0.00000 0.00931 0.02848 352 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 353 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 354 4PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 351 352 353 354 351 3S 0.01475 352 4PX 0.00000 0.00174 353 4PY 0.00000 0.00000 0.00046 354 4PZ 0.00000 0.00000 0.00000 0.00042 Gross orbital populations: 1 1 1 C 1S 1.10330 2 2S 0.88498 3 2PX 0.24819 4 2PY 0.24116 5 2PZ 0.16322 6 3S 0.78528 7 3PX 0.53404 8 3PY 0.52496 9 3PZ 0.40206 10 4S 0.39033 11 4PX 0.20268 12 4PY 0.18171 13 4PZ 0.31817 14 5S -0.10716 15 5PX 0.10220 16 5PY -0.04184 17 5PZ 0.01238 18 6D 0 0.00172 19 6D+1 0.00104 20 6D-1 0.00175 21 6D+2 0.00608 22 6D-2 0.00458 23 7D 0 0.00319 24 7D+1 0.01037 25 7D-1 0.02372 26 7D+2 0.02059 27 7D-2 0.02227 28 2 C 1S 1.10333 29 2S 0.88498 30 2PX 0.21027 31 2PY 0.23909 32 2PZ 0.19579 33 3S 0.78318 34 3PX 0.48200 35 3PY 0.52731 36 3PZ 0.47800 37 4S 0.29862 38 4PX 0.04110 39 4PY 0.11352 40 4PZ 0.32323 41 5S 0.05739 42 5PX -0.15570 43 5PY -0.52765 44 5PZ 0.02304 45 6D 0 0.00198 46 6D+1 0.00147 47 6D-1 0.00179 48 6D+2 0.00634 49 6D-2 0.00750 50 7D 0 0.00807 51 7D+1 0.02204 52 7D-1 0.02725 53 7D+2 0.02702 54 7D-2 0.05230 55 3 C 1S 1.10332 56 2S 0.88473 57 2PX 0.24171 58 2PY 0.24861 59 2PZ 0.16318 60 3S 0.78513 61 3PX 0.53212 62 3PY 0.53250 63 3PZ 0.40019 64 4S 0.43685 65 4PX 0.15023 66 4PY 0.25440 67 4PZ 0.32089 68 5S 0.12341 69 5PX 0.22149 70 5PY 0.04831 71 5PZ 0.02257 72 6D 0 0.00173 73 6D+1 0.00200 74 6D-1 0.00083 75 6D+2 0.00476 76 6D-2 0.00566 77 7D 0 0.00367 78 7D+1 0.03038 79 7D-1 0.00662 80 7D+2 0.03724 81 7D-2 0.01655 82 4 C 1S 1.10326 83 2S 0.88506 84 2PX 0.22861 85 2PY 0.24236 86 2PZ 0.18188 87 3S 0.77665 88 3PX 0.52394 89 3PY 0.53608 90 3PZ 0.45152 91 4S 0.30575 92 4PX 0.14099 93 4PY 0.17958 94 4PZ 0.31632 95 5S -0.25006 96 5PX -0.18384 97 5PY 0.13895 98 5PZ -0.03777 99 6D 0 0.00176 100 6D+1 0.00114 101 6D-1 0.00151 102 6D+2 0.00617 103 6D-2 0.00609 104 7D 0 0.00538 105 7D+1 0.01971 106 7D-1 0.02435 107 7D+2 0.02025 108 7D-2 0.02881 109 5 C 1S 1.10333 110 2S 0.88492 111 2PX 0.24669 112 2PY 0.24274 113 2PZ 0.16011 114 3S 0.78781 115 3PX 0.53228 116 3PY 0.53109 117 3PZ 0.39535 118 4S 0.39518 119 4PX 0.18815 120 4PY 0.20597 121 4PZ 0.31901 122 5S 0.16852 123 5PX 0.07039 124 5PY 0.10011 125 5PZ 0.02646 126 6D 0 0.00168 127 6D+1 0.00110 128 6D-1 0.00154 129 6D+2 0.00578 130 6D-2 0.00505 131 7D 0 0.00419 132 7D+1 0.01155 133 7D-1 0.02150 134 7D+2 0.01941 135 7D-2 0.02750 136 6 C 1S 1.10325 137 2S 0.88517 138 2PX 0.24346 139 2PY 0.23924 140 2PZ 0.17167 141 3S 0.77808 142 3PX 0.52853 143 3PY 0.51496 144 3PZ 0.42187 145 4S 0.37430 146 4PX 0.14312 147 4PY 0.21009 148 4PZ 0.34039 149 5S 0.15408 150 5PX 0.08604 151 5PY 0.00978 152 5PZ 0.01846 153 6D 0 0.00169 154 6D+1 0.00160 155 6D-1 0.00077 156 6D+2 0.00544 157 6D-2 0.00582 158 7D 0 0.00365 159 7D+1 0.02172 160 7D-1 0.00549 161 7D+2 0.02490 162 7D-2 0.01326 163 7 H 1S 0.27985 164 2S 0.52061 165 3S 0.06652 166 4PX 0.00331 167 4PY 0.01837 168 4PZ 0.00612 169 8 H 1S 0.27767 170 2S 0.50361 171 3S 0.05218 172 4PX 0.01564 173 4PY 0.00727 174 4PZ 0.00538 175 9 C 1S 1.10370 176 2S 0.88458 177 2PX 0.25502 178 2PY 0.20925 179 2PZ 0.15520 180 3S 0.78906 181 3PX 0.51282 182 3PY 0.44097 183 3PZ 0.37400 184 4S 0.11196 185 4PX -0.00761 186 4PY -0.06459 187 4PZ 0.22296 188 5S 0.00327 189 5PX -0.00290 190 5PY -0.02742 191 5PZ 0.04622 192 6D 0 0.00350 193 6D+1 0.00539 194 6D-1 0.00608 195 6D+2 0.01924 196 6D-2 0.01318 197 7D 0 0.00231 198 7D+1 0.04270 199 7D-1 0.04401 200 7D+2 0.10960 201 7D-2 0.08007 202 10 O 1S 1.08388 203 2S 0.90904 204 2PX 0.32118 205 2PY 0.29288 206 2PZ 0.36571 207 3S 1.00169 208 3PX 0.67359 209 3PY 0.63944 210 3PZ 0.74845 211 4S 0.84633 212 4PX 0.45033 213 4PY 0.41439 214 4PZ 0.61418 215 5S -0.01224 216 5PX 0.00077 217 5PY 0.01133 218 5PZ 0.03720 219 6D 0 0.00044 220 6D+1 0.00010 221 6D-1 0.00021 222 6D+2 0.00132 223 6D-2 0.00042 224 7D 0 0.00300 225 7D+1 0.00108 226 7D-1 0.00569 227 7D+2 0.01121 228 7D-2 0.00529 229 11 H 1S 0.26280 230 2S 0.33964 231 3S 0.02156 232 4PX 0.02868 233 4PY 0.01376 234 4PZ 0.01679 235 12 O 1S 1.08393 236 2S 0.90895 237 2PX 0.32492 238 2PY 0.36111 239 2PZ 0.28626 240 3S 1.01168 241 3PX 0.67345 242 3PY 0.73173 243 3PZ 0.60495 244 4S 0.92627 245 4PX 0.39475 246 4PY 0.52938 247 4PZ 0.49360 248 5S 0.07514 249 5PX -0.00604 250 5PY 0.05349 251 5PZ 0.01155 252 6D 0 0.00052 253 6D+1 0.00057 254 6D-1 0.00020 255 6D+2 0.00085 256 6D-2 0.00138 257 7D 0 0.00179 258 7D+1 0.00975 259 7D-1 0.00319 260 7D+2 0.00745 261 7D-2 0.00621 262 13 H 1S 0.27537 263 2S 0.49022 264 3S 0.03536 265 4PX 0.00389 266 4PY 0.01981 267 4PZ 0.00531 268 14 N 1S 1.09498 269 2S 0.89588 270 2PX 0.26373 271 2PY 0.25973 272 2PZ 0.23325 273 3S 0.90962 274 3PX 0.59398 275 3PY 0.57748 276 3PZ 0.53564 277 4S 0.39533 278 4PX 0.11280 279 4PY 0.01853 280 4PZ 0.34079 281 5S 0.22377 282 5PX 0.10809 283 5PY 0.18812 284 5PZ 0.00839 285 6D 0 0.00152 286 6D+1 0.00214 287 6D-1 0.00371 288 6D+2 0.00813 289 6D-2 0.00873 290 7D 0 0.00426 291 7D+1 0.03357 292 7D-1 0.05416 293 7D+2 0.08696 294 7D-2 0.11013 295 15 O 1S 1.08404 296 2S 0.90884 297 2PX 0.29426 298 2PY 0.36562 299 2PZ 0.29590 300 3S 1.03009 301 3PX 0.62218 302 3PY 0.73653 303 3PZ 0.61422 304 4S 0.95783 305 4PX 0.35934 306 4PY 0.52838 307 4PZ 0.47664 308 5S -0.21440 309 5PX 0.03072 310 5PY -0.00852 311 5PZ 0.02026 312 6D 0 0.00060 313 6D+1 0.00059 314 6D-1 0.00019 315 6D+2 0.00089 316 6D-2 0.00158 317 7D 0 0.00361 318 7D+1 0.01095 319 7D-1 0.00321 320 7D+2 0.00850 321 7D-2 0.01040 322 16 O 1S 1.08404 323 2S 0.90884 324 2PX 0.40285 325 2PY 0.25731 326 2PZ 0.29554 327 3S 1.03034 328 3PX 0.79623 329 3PY 0.56279 330 3PZ 0.61353 331 4S 0.95807 332 4PX 0.61076 333 4PY 0.27699 334 4PZ 0.47559 335 5S -0.22549 336 5PX 0.01131 337 5PY 0.01329 338 5PZ 0.01921 339 6D 0 0.00060 340 6D+1 0.00001 341 6D-1 0.00078 342 6D+2 0.00184 343 6D-2 0.00064 344 7D 0 0.00362 345 7D+1 0.00015 346 7D-1 0.01407 347 7D+2 0.01101 348 7D-2 0.00794 349 17 H 1S 0.27678 350 2S 0.50058 351 3S 0.04832 352 4PX 0.01691 353 4PY 0.00604 354 4PZ 0.00545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.887915 0.238138 -3.733473 -1.245951 -0.729804 0.668822 2 C 0.238138 14.277542 -4.183233 -2.303006 -0.337679 -0.641130 3 C -3.733473 -4.183233 15.886728 -0.114843 -1.211536 -1.107674 4 C -1.245951 -2.303006 -0.114843 9.103323 0.429293 0.214741 5 C -0.729804 -0.337679 -1.211536 0.429293 8.422463 -0.220930 6 C 0.668822 -0.641130 -1.107674 0.214741 -0.220930 6.965085 7 H -0.057562 0.015774 -0.002763 0.030550 -0.086102 0.439713 8 H 0.032851 -0.018534 0.009014 -0.072803 0.456277 -0.066734 9 C 0.310567 -0.796574 0.357952 -0.628566 -0.268316 -0.064000 10 O -0.003886 0.134015 -0.287220 0.311265 0.072191 0.000845 11 H 0.000421 -0.018625 0.014876 -0.089545 0.004437 0.004153 12 O -0.002771 0.051476 0.038132 -0.063598 -0.128072 0.083389 13 H 0.006006 -0.082982 0.516443 -0.087487 -0.002994 -0.001837 14 N -0.245578 -0.048338 0.336347 -0.089083 0.068762 -0.034079 15 O 0.348730 -0.418974 -0.181133 0.067534 0.015649 0.123284 16 O 0.052694 -0.535066 0.258566 0.184427 -0.037421 0.006974 17 H 0.513836 -0.099551 -0.017111 0.008186 0.011182 -0.063795 7 8 9 10 11 12 1 C -0.057562 0.032851 0.310567 -0.003886 0.000421 -0.002771 2 C 0.015774 -0.018534 -0.796574 0.134015 -0.018625 0.051476 3 C -0.002763 0.009014 0.357952 -0.287220 0.014876 0.038132 4 C 0.030550 -0.072803 -0.628566 0.311265 -0.089545 -0.063598 5 C -0.086102 0.456277 -0.268316 0.072191 0.004437 -0.128072 6 C 0.439713 -0.066734 -0.064000 0.000845 0.004153 0.083389 7 H 0.561895 -0.004692 0.002757 0.000039 -0.000001 0.000032 8 H -0.004692 0.518209 0.002859 0.000380 -0.000068 0.005150 9 C 0.002757 0.002859 5.993527 -0.001300 0.083806 0.328091 10 O 0.000039 0.000380 -0.001300 8.036505 0.233091 -0.077823 11 H -0.000001 -0.000068 0.083806 0.233091 0.435112 0.016178 12 O 0.000032 0.005150 0.328091 -0.077823 0.016178 8.246455 13 H 0.000074 -0.000247 -0.001360 0.010257 -0.000554 0.000328 14 N -0.000255 0.000356 -0.018543 -0.000715 -0.000035 0.000053 15 O 0.000138 -0.000014 0.006213 -0.000110 0.000001 0.000015 16 O 0.000048 0.000009 0.023757 -0.000620 -0.000030 0.000014 17 H -0.004859 -0.000262 0.001685 -0.000015 -0.000000 0.000003 13 14 15 16 17 1 C 0.006006 -0.245578 0.348730 0.052694 0.513836 2 C -0.082982 -0.048338 -0.418974 -0.535066 -0.099551 3 C 0.516443 0.336347 -0.181133 0.258566 -0.017111 4 C -0.087487 -0.089083 0.067534 0.184427 0.008186 5 C -0.002994 0.068762 0.015649 -0.037421 0.011182 6 C -0.001837 -0.034079 0.123284 0.006974 -0.063795 7 H 0.000074 -0.000255 0.000138 0.000048 -0.004859 8 H -0.000247 0.000356 -0.000014 0.000009 -0.000262 9 C -0.001360 -0.018543 0.006213 0.023757 0.001685 10 O 0.010257 -0.000715 -0.000110 -0.000620 -0.000015 11 H -0.000554 -0.000035 0.000001 -0.000030 -0.000000 12 O 0.000328 0.000053 0.000015 0.000014 0.000003 13 H 0.475806 -0.009211 0.000903 0.007038 -0.000206 14 N -0.009211 6.301504 0.404216 0.416514 -0.008507 15 O 0.000903 0.404216 7.825756 -0.053394 0.003653 16 O 0.007038 0.416514 -0.053394 7.808019 0.000337 17 H -0.000206 -0.008507 0.003653 0.000337 0.509509 Mulliken charges: 1 1 C -0.040956 2 C 0.766748 3 C -0.579073 4 C 0.345564 5 C -0.457400 6 C -0.306827 7 H 0.105216 8 H 0.138251 9 C 0.667445 10 O -0.426897 11 H 0.316781 12 O -0.497050 13 H 0.170024 14 N -0.073408 15 O -0.142468 16 O -0.131866 17 H 0.145917 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.104961 2 C 0.766748 3 C -0.409050 4 C 0.345564 5 C -0.319150 6 C -0.201611 9 C 0.667445 10 O -0.110116 12 O -0.497050 14 N -0.073408 15 O -0.142468 16 O -0.131866 Electronic spatial extent (au): = 2215.7602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1669 Y= -1.7903 Z= -0.0000 Tot= 2.8108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.3864 YY= -61.4564 ZZ= -68.0270 XY= 11.6160 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4298 YY= 9.5002 ZZ= 2.9296 XY= 11.6160 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.3382 YYY= -7.0512 ZZZ= -0.0000 XYY= 21.6562 XXY= 19.2211 XXZ= -0.0000 XZZ= -2.2764 YZZ= 8.6147 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2230.9413 YYYY= -666.3270 ZZZZ= -68.3353 XXXY= 167.4087 XXXZ= -0.0000 YYYX= 60.2482 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -391.0372 XXZZ= -326.6253 YYZZ= -141.8052 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.9543 N-N= 6.588814677076D+02 E-N=-2.782220810254D+03 KE= 6.233061485544D+02 Symmetry A' KE= 5.995741076423D+02 Symmetry A" KE= 2.373204091208D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196861 29.127244 2 O -19.174760 29.127016 3 O -19.174690 29.128042 4 O -19.138717 29.126295 5 O -14.569638 22.056806 6 O -10.333983 15.957661 7 O -10.259297 15.952773 8 O -10.229377 15.951179 9 O -10.226074 15.950730 10 O -10.225831 15.951341 11 O -10.221786 15.951419 12 O -10.217936 15.952796 13 O -1.250800 2.568121 14 O -1.138247 2.531986 15 O -1.077863 2.870473 16 O -1.048476 2.873329 17 O -0.919590 1.574368 18 O -0.835963 1.816943 19 O -0.809197 1.661357 20 O -0.726668 1.994038 21 O -0.701699 1.773254 22 O -0.649790 1.641074 23 O -0.605754 2.280411 24 O -0.584929 1.817662 25 O -0.555921 1.772340 26 O -0.542456 2.208575 27 O -0.534779 1.652306 28 O -0.523914 2.168192 29 O -0.509685 2.051966 30 O -0.493764 1.788789 31 O -0.482983 1.599888 32 O -0.477871 1.453171 33 O -0.436885 2.077831 34 O -0.413937 1.160839 35 O -0.411409 1.719020 36 O -0.402627 1.521743 37 O -0.354462 2.334414 38 O -0.335695 2.409376 39 O -0.333808 2.401333 40 O -0.316691 2.620449 41 O -0.311419 2.487361 42 O -0.306673 1.323316 43 O -0.304365 1.265848 44 V -0.114811 2.137243 45 V -0.085852 1.659176 46 V -0.034860 1.707128 47 V -0.013510 0.483559 48 V -0.000476 0.400561 49 V 0.019264 0.308984 50 V 0.022886 1.955681 51 V 0.025297 0.352424 52 V 0.035651 0.261502 53 V 0.042651 0.423923 54 V 0.051749 0.424000 55 V 0.060310 0.375100 56 V 0.067200 0.294246 57 V 0.075540 0.306879 58 V 0.079073 0.344800 59 V 0.091800 0.413972 60 V 0.106207 1.002317 61 V 0.110855 0.439754 62 V 0.120446 0.537211 63 V 0.120809 1.222828 64 V 0.122858 0.494515 65 V 0.128245 0.433604 66 V 0.130057 0.927997 67 V 0.142060 0.411773 68 V 0.149680 0.804916 69 V 0.154268 0.469335 70 V 0.162494 0.822777 71 V 0.164204 0.979317 72 V 0.174003 0.912781 73 V 0.177973 0.452803 74 V 0.179048 1.048507 75 V 0.186125 0.467839 76 V 0.190248 1.208631 77 V 0.194058 0.865801 78 V 0.200528 0.982887 79 V 0.206969 0.504061 80 V 0.209915 1.147294 81 V 0.215789 0.573177 82 V 0.216379 0.933604 83 V 0.225847 0.889177 84 V 0.237040 0.696554 85 V 0.245328 0.566638 86 V 0.250044 0.783915 87 V 0.251989 1.282851 88 V 0.259342 1.220285 89 V 0.261486 0.623886 90 V 0.262820 1.359086 91 V 0.271188 0.924008 92 V 0.275590 0.645789 93 V 0.280022 1.201680 94 V 0.283875 1.227890 95 V 0.294405 1.092665 96 V 0.295758 1.497378 97 V 0.302056 0.637917 98 V 0.315520 1.049953 99 V 0.333032 1.085144 100 V 0.335516 1.742184 101 V 0.354574 0.913953 102 V 0.357079 2.125386 103 V 0.378820 1.248166 104 V 0.397173 1.112284 105 V 0.407118 1.392540 106 V 0.412640 1.604395 107 V 0.418460 1.378799 108 V 0.428659 1.554302 109 V 0.442475 1.255046 110 V 0.456064 1.357615 111 V 0.457991 1.096037 112 V 0.477929 1.800715 113 V 0.482503 1.478676 114 V 0.496591 1.345455 115 V 0.511134 1.278970 116 V 0.514450 1.951277 117 V 0.524567 1.256907 118 V 0.533787 1.367211 119 V 0.538208 2.180850 120 V 0.548022 1.435191 121 V 0.569784 1.368195 122 V 0.578421 1.435500 123 V 0.581088 1.539752 124 V 0.592531 1.705428 125 V 0.595342 1.387210 126 V 0.602362 2.003237 127 V 0.606635 1.496395 128 V 0.617463 1.476035 129 V 0.628101 1.837789 130 V 0.653001 1.885777 131 V 0.665325 1.600228 132 V 0.665858 2.172658 133 V 0.677875 2.274068 134 V 0.688034 1.590297 135 V 0.694437 1.397837 136 V 0.724356 1.500193 137 V 0.730643 1.958730 138 V 0.742165 1.512775 139 V 0.753319 2.115280 140 V 0.767772 1.997865 141 V 0.781643 2.063554 142 V 0.787444 1.581867 143 V 0.789248 2.064370 144 V 0.798158 1.786995 145 V 0.807702 1.819716 146 V 0.830706 1.965060 147 V 0.834902 2.115251 148 V 0.851146 1.774921 149 V 0.871444 1.766419 150 V 0.892826 1.818937 151 V 0.900666 1.713677 152 V 0.913314 1.981467 153 V 0.958210 1.644894 154 V 0.959822 1.928260 155 V 0.973815 2.153641 156 V 1.003655 1.803882 157 V 1.009039 1.935351 158 V 1.025213 2.654135 159 V 1.032354 2.244281 160 V 1.043733 2.072613 161 V 1.050955 2.003349 162 V 1.062482 1.914672 163 V 1.066949 2.218311 164 V 1.090529 2.076880 165 V 1.112983 2.098500 166 V 1.115384 2.108887 167 V 1.124719 2.113401 168 V 1.125617 2.518148 169 V 1.134733 2.170505 170 V 1.151216 2.265803 171 V 1.167029 2.298452 172 V 1.178225 2.411848 173 V 1.188247 2.310924 174 V 1.213878 1.955507 175 V 1.219200 2.288538 176 V 1.234756 2.078059 177 V 1.235685 2.539633 178 V 1.249840 2.437411 179 V 1.278947 2.394474 180 V 1.285931 2.225394 181 V 1.287078 2.610031 182 V 1.306869 2.542209 183 V 1.313024 2.593563 184 V 1.317577 2.097637 185 V 1.329059 2.497340 186 V 1.336533 2.578722 187 V 1.336883 2.207285 188 V 1.369463 2.529566 189 V 1.436693 2.825751 190 V 1.463594 3.061824 191 V 1.480727 2.798951 192 V 1.493806 2.856271 193 V 1.504070 2.395759 194 V 1.530553 3.377916 195 V 1.558171 2.470533 196 V 1.560132 2.959879 197 V 1.578185 2.837330 198 V 1.600682 2.280479 199 V 1.630379 2.622158 200 V 1.630493 3.021166 201 V 1.639882 3.469939 202 V 1.656753 3.171093 203 V 1.672748 3.227271 204 V 1.700424 3.160771 205 V 1.715072 2.612327 206 V 1.739438 4.024447 207 V 1.764107 3.182693 208 V 1.776299 3.502713 209 V 1.805409 3.143726 210 V 1.824968 3.739019 211 V 1.852299 3.596851 212 V 1.857191 2.779022 213 V 1.874152 3.244572 214 V 1.889978 2.754555 215 V 1.894923 3.203270 216 V 1.917539 2.830758 217 V 1.936455 3.135226 218 V 2.029118 3.720999 219 V 2.037376 2.911963 220 V 2.044108 3.068311 221 V 2.069629 3.576905 222 V 2.144007 3.138752 223 V 2.174865 3.248325 224 V 2.195368 3.139428 225 V 2.258038 3.254796 226 V 2.272630 4.416371 227 V 2.319495 4.052191 228 V 2.381235 3.898367 229 V 2.388812 4.023649 230 V 2.499564 3.952049 231 V 2.531574 4.358554 232 V 2.565070 4.124394 233 V 2.582149 4.040082 234 V 2.599919 6.256094 235 V 2.599946 3.985252 236 V 2.615058 4.259993 237 V 2.649687 4.111764 238 V 2.677292 4.233610 239 V 2.705655 4.293491 240 V 2.717768 4.412381 241 V 2.736091 6.124748 242 V 2.744514 4.159664 243 V 2.753332 4.423796 244 V 2.798020 6.281121 245 V 2.807593 4.753571 246 V 2.821424 6.216770 247 V 2.828887 4.355520 248 V 2.866957 6.254666 249 V 2.902296 6.283986 250 V 2.905787 5.074932 251 V 2.938742 5.086569 252 V 3.052557 4.835530 253 V 3.065544 5.874808 254 V 3.066861 5.666364 255 V 3.116005 5.357790 256 V 3.117084 5.358952 257 V 3.153762 5.551567 258 V 3.158876 5.718224 259 V 3.215606 5.545070 260 V 3.235861 5.279974 261 V 3.241479 4.952679 262 V 3.259292 4.987565 263 V 3.284165 5.019629 264 V 3.316537 5.119600 265 V 3.348649 5.865798 266 V 3.362919 5.094298 267 V 3.386772 6.396782 268 V 3.425788 6.251717 269 V 3.430034 5.206634 270 V 3.441879 6.338552 271 V 3.478371 6.223966 272 V 3.493856 6.208683 273 V 3.523470 6.069514 274 V 3.540880 5.346260 275 V 3.550801 6.311896 276 V 3.567207 5.382602 277 V 3.579264 6.123144 278 V 3.584090 5.442089 279 V 3.588181 5.380325 280 V 3.608110 6.330274 281 V 3.635060 5.707620 282 V 3.642323 6.345134 283 V 3.731372 6.611853 284 V 3.740758 5.618153 285 V 3.773064 6.307577 286 V 3.784877 8.362325 287 V 3.785472 6.099570 288 V 3.865841 6.501347 289 V 3.875925 6.295380 290 V 3.893447 6.468698 291 V 3.905271 6.044950 292 V 3.927691 6.274779 293 V 3.975832 6.372708 294 V 4.004019 6.225375 295 V 4.081641 6.230091 296 V 4.119036 6.854067 297 V 4.142269 6.208227 298 V 4.300346 7.378594 299 V 4.427368 9.908956 300 V 4.522455 7.311497 301 V 4.588981 7.580023 302 V 4.631113 8.186051 303 V 4.767003 7.791031 304 V 4.801179 7.641400 305 V 4.815921 7.530041 306 V 4.825191 8.061457 307 V 4.939941 11.770401 308 V 4.999311 11.546126 309 V 5.011329 11.675088 310 V 5.030060 11.792845 311 V 5.033522 10.412708 312 V 5.047503 9.117953 313 V 5.099649 9.600148 314 V 5.242078 11.353295 315 V 5.283051 8.936677 316 V 5.475219 10.008798 317 V 5.498626 10.290192 318 V 5.529508 11.208863 319 V 5.841152 12.167332 320 V 5.989716 12.168387 321 V 6.120894 12.261103 322 V 6.329098 12.151360 323 V 6.709390 10.160757 324 V 6.727340 10.183427 325 V 6.729082 10.173576 326 V 6.786605 10.255824 327 V 6.803103 10.242098 328 V 6.833799 10.334807 329 V 6.866048 10.324740 330 V 6.909969 10.368907 331 V 6.939175 10.391642 332 V 6.946756 10.406782 333 V 6.997771 10.512328 334 V 7.033253 10.505214 335 V 7.059156 10.489479 336 V 7.153956 10.629760 337 V 7.163042 10.591461 338 V 7.222881 10.694436 339 V 7.255021 10.767174 340 V 7.280790 10.870152 341 V 7.305702 10.857976 342 V 7.361215 10.815645 343 V 23.650810 60.279381 344 V 23.938223 60.344658 345 V 23.987850 60.375184 346 V 24.068427 60.404928 347 V 24.099752 60.455196 348 V 24.159860 60.485867 349 V 24.187494 60.522848 350 V 35.552319 89.031148 351 V 49.916065 123.699041 352 V 49.936383 123.695902 353 V 50.035430 123.669663 354 V 50.049767 123.665040 Total kinetic energy from orbitals= 6.233061485544D+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: C7H5O4N m-nitrobenzoic acid 1 Storage needed: 377484 in NPA, 502642 in NBO (********** available) GSVD: LWork= 57612 too small for GESVD, short by 76158 words or 76158 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99903 -10.07598 2 C 1 S Val( 2S) 0.95468 -0.21089 3 C 1 S Ryd( 3S) 0.00147 1.01246 4 C 1 S Ryd( 4S) 0.00011 2.44046 5 C 1 S Ryd( 5S) 0.00001 20.25385 6 C 1 px Val( 2p) 1.17754 -0.10479 7 C 1 px Ryd( 4p) 0.00664 1.07577 8 C 1 px Ryd( 3p) 0.00038 0.43233 9 C 1 px Ryd( 5p) 0.00009 3.50644 10 C 1 py Val( 2p) 1.08054 -0.09664 11 C 1 py Ryd( 4p) 0.00483 0.91839 12 C 1 py Ryd( 3p) 0.00044 0.54507 13 C 1 py Ryd( 5p) 0.00019 3.39676 14 C 1 pz Val( 2p) 0.92554 -0.15037 15 C 1 pz Ryd( 4p) 0.00120 0.49011 16 C 1 pz Ryd( 3p) 0.00037 0.30115 17 C 1 pz Ryd( 5p) 0.00003 2.75013 18 C 1 dxy Ryd( 3d) 0.00077 2.05568 19 C 1 dxy Ryd( 4d) 0.00058 3.64156 20 C 1 dxz Ryd( 3d) 0.00047 1.18477 21 C 1 dxz Ryd( 4d) 0.00008 3.06272 22 C 1 dyz Ryd( 3d) 0.00034 1.27387 23 C 1 dyz Ryd( 4d) 0.00013 3.13153 24 C 1 dx2y2 Ryd( 3d) 0.00098 2.02394 25 C 1 dx2y2 Ryd( 4d) 0.00057 3.64029 26 C 1 dz2 Ryd( 3d) 0.00168 1.68577 27 C 1 dz2 Ryd( 4d) 0.00006 3.37851 28 C 2 S Cor( 1S) 1.99875 -10.12318 29 C 2 S Val( 2S) 0.87665 -0.19903 30 C 2 S Ryd( 3S) 0.00070 0.96411 31 C 2 S Ryd( 4S) 0.00015 2.46187 32 C 2 S Ryd( 5S) 0.00002 19.68714 33 C 2 px Val( 2p) 0.92253 -0.10303 34 C 2 px Ryd( 4p) 0.00682 1.05110 35 C 2 px Ryd( 3p) 0.00020 0.58265 36 C 2 px Ryd( 5p) 0.00012 3.31192 37 C 2 py Val( 2p) 1.03732 -0.11254 38 C 2 py Ryd( 4p) 0.00706 1.25855 39 C 2 py Ryd( 3p) 0.00036 0.51167 40 C 2 py Ryd( 5p) 0.00014 3.26321 41 C 2 pz Val( 2p) 1.07392 -0.17010 42 C 2 pz Ryd( 4p) 0.00056 0.55882 43 C 2 pz Ryd( 3p) 0.00037 0.42726 44 C 2 pz Ryd( 5p) 0.00006 2.60849 45 C 2 dxy Ryd( 3d) 0.00103 2.06990 46 C 2 dxy Ryd( 4d) 0.00076 3.67236 47 C 2 dxz Ryd( 3d) 0.00039 1.29348 48 C 2 dxz Ryd( 4d) 0.00012 3.14613 49 C 2 dyz Ryd( 3d) 0.00039 1.29600 50 C 2 dyz Ryd( 4d) 0.00017 3.15130 51 C 2 dx2y2 Ryd( 3d) 0.00071 2.26369 52 C 2 dx2y2 Ryd( 4d) 0.00058 3.80384 53 C 2 dz2 Ryd( 3d) 0.00118 1.72438 54 C 2 dz2 Ryd( 4d) 0.00017 3.38947 55 C 3 S Cor( 1S) 1.99896 -10.07362 56 C 3 S Val( 2S) 0.94486 -0.20147 57 C 3 S Ryd( 3S) 0.00152 1.10278 58 C 3 S Ryd( 4S) 0.00012 1.26564 59 C 3 S Ryd( 5S) 0.00002 21.42704 60 C 3 px Val( 2p) 1.05544 -0.09200 61 C 3 px Ryd( 4p) 0.00449 1.12065 62 C 3 px Ryd( 3p) 0.00051 0.71490 63 C 3 px Ryd( 5p) 0.00021 3.44102 64 C 3 py Val( 2p) 1.21108 -0.11272 65 C 3 py Ryd( 4p) 0.00697 0.99323 66 C 3 py Ryd( 3p) 0.00045 0.41865 67 C 3 py Ryd( 5p) 0.00009 3.60358 68 C 3 pz Val( 2p) 0.91425 -0.14928 69 C 3 pz Ryd( 4p) 0.00134 0.50660 70 C 3 pz Ryd( 3p) 0.00056 0.31712 71 C 3 pz Ryd( 5p) 0.00003 2.79532 72 C 3 dxy Ryd( 3d) 0.00091 2.21089 73 C 3 dxy Ryd( 4d) 0.00037 3.71688 74 C 3 dxz Ryd( 3d) 0.00029 1.24104 75 C 3 dxz Ryd( 4d) 0.00017 3.20722 76 C 3 dyz Ryd( 3d) 0.00058 1.12746 77 C 3 dyz Ryd( 4d) 0.00005 3.12201 78 C 3 dx2y2 Ryd( 3d) 0.00080 2.06840 79 C 3 dx2y2 Ryd( 4d) 0.00075 3.78671 80 C 3 dz2 Ryd( 3d) 0.00185 1.67016 81 C 3 dz2 Ryd( 4d) 0.00007 3.44870 82 C 4 S Cor( 1S) 1.99890 -10.08560 83 C 4 S Val( 2S) 0.90943 -0.19042 84 C 4 S Ryd( 3S) 0.00089 1.29417 85 C 4 S Ryd( 4S) 0.00008 1.56238 86 C 4 S Ryd( 5S) 0.00001 20.92581 87 C 4 px Val( 2p) 1.07608 -0.11630 88 C 4 px Ryd( 4p) 0.00621 1.29956 89 C 4 px Ryd( 3p) 0.00014 0.84408 90 C 4 px Ryd( 5p) 0.00014 3.34195 91 C 4 py Val( 2p) 1.10258 -0.11305 92 C 4 py Ryd( 4p) 0.00667 1.25569 93 C 4 py Ryd( 3p) 0.00037 0.72750 94 C 4 py Ryd( 5p) 0.00014 3.37941 95 C 4 pz Val( 2p) 1.05007 -0.15461 96 C 4 pz Ryd( 3p) 0.00059 0.55605 97 C 4 pz Ryd( 4p) 0.00019 0.58181 98 C 4 pz Ryd( 5p) 0.00005 2.53029 99 C 4 dxy Ryd( 3d) 0.00125 2.08738 100 C 4 dxy Ryd( 4d) 0.00073 3.69113 101 C 4 dxz Ryd( 3d) 0.00030 1.02353 102 C 4 dxz Ryd( 4d) 0.00018 3.35005 103 C 4 dyz Ryd( 3d) 0.00036 1.06579 104 C 4 dyz Ryd( 4d) 0.00023 3.33767 105 C 4 dx2y2 Ryd( 3d) 0.00087 2.05617 106 C 4 dx2y2 Ryd( 4d) 0.00071 3.74394 107 C 4 dz2 Ryd( 3d) 0.00131 1.62827 108 C 4 dz2 Ryd( 4d) 0.00004 3.52095 109 C 5 S Cor( 1S) 1.99908 -10.07233 110 C 5 S Val( 2S) 0.95077 -0.20328 111 C 5 S Ryd( 3S) 0.00145 1.00369 112 C 5 S Ryd( 4S) 0.00008 1.84893 113 C 5 S Ryd( 5S) 0.00002 20.86341 114 C 5 px Val( 2p) 1.15826 -0.09536 115 C 5 px Ryd( 4p) 0.00617 1.10024 116 C 5 px Ryd( 3p) 0.00030 0.50363 117 C 5 px Ryd( 5p) 0.00011 3.51620 118 C 5 py Val( 2p) 1.08420 -0.08651 119 C 5 py Ryd( 4p) 0.00469 0.85581 120 C 5 py Ryd( 3p) 0.00039 0.55402 121 C 5 py Ryd( 5p) 0.00016 3.46748 122 C 5 pz Val( 2p) 0.91059 -0.14542 123 C 5 pz Ryd( 4p) 0.00065 0.49926 124 C 5 pz Ryd( 3p) 0.00035 0.29257 125 C 5 pz Ryd( 5p) 0.00002 2.75478 126 C 5 dxy Ryd( 3d) 0.00084 2.06675 127 C 5 dxy Ryd( 4d) 0.00071 3.67341 128 C 5 dxz Ryd( 3d) 0.00045 1.21571 129 C 5 dxz Ryd( 4d) 0.00009 3.04817 130 C 5 dyz Ryd( 3d) 0.00025 1.27978 131 C 5 dyz Ryd( 4d) 0.00013 3.11147 132 C 5 dx2y2 Ryd( 3d) 0.00095 2.00832 133 C 5 dx2y2 Ryd( 4d) 0.00053 3.62403 134 C 5 dz2 Ryd( 3d) 0.00143 1.68508 135 C 5 dz2 Ryd( 4d) 0.00005 3.35810 136 C 6 S Cor( 1S) 1.99916 -10.07173 137 C 6 S Val( 2S) 0.95209 -0.20743 138 C 6 S Ryd( 3S) 0.00109 1.44430 139 C 6 S Ryd( 4S) 0.00009 2.85182 140 C 6 S Ryd( 5S) 0.00001 19.14454 141 C 6 px Val( 2p) 1.05605 -0.08854 142 C 6 px Ryd( 4p) 0.00423 0.82075 143 C 6 px Ryd( 3p) 0.00045 0.47853 144 C 6 px Ryd( 5p) 0.00020 3.38427 145 C 6 py Val( 2p) 1.17836 -0.09720 146 C 6 py Ryd( 4p) 0.00647 1.12941 147 C 6 py Ryd( 3p) 0.00023 0.32090 148 C 6 py Ryd( 5p) 0.00006 3.42783 149 C 6 pz Val( 2p) 0.99185 -0.14947 150 C 6 pz Ryd( 4p) 0.00082 0.49421 151 C 6 pz Ryd( 3p) 0.00027 0.30070 152 C 6 pz Ryd( 5p) 0.00003 2.71264 153 C 6 dxy Ryd( 3d) 0.00084 2.06955 154 C 6 dxy Ryd( 4d) 0.00037 3.55213 155 C 6 dxz Ryd( 3d) 0.00020 1.37442 156 C 6 dxz Ryd( 4d) 0.00012 3.06313 157 C 6 dyz Ryd( 3d) 0.00045 1.25183 158 C 6 dyz Ryd( 4d) 0.00004 2.96193 159 C 6 dx2y2 Ryd( 3d) 0.00070 2.14402 160 C 6 dx2y2 Ryd( 4d) 0.00089 3.59750 161 C 6 dz2 Ryd( 3d) 0.00134 1.76331 162 C 6 dz2 Ryd( 4d) 0.00006 3.29200 163 H 7 S Val( 1S) 0.77939 0.01908 164 H 7 S Ryd( 2S) 0.00041 1.05217 165 H 7 S Ryd( 3S) 0.00016 1.98328 166 H 7 px Ryd( 2p) 0.00005 2.54501 167 H 7 py Ryd( 2p) 0.00039 2.87079 168 H 7 pz Ryd( 2p) 0.00020 1.88672 169 H 8 S Val( 1S) 0.76139 0.03326 170 H 8 S Ryd( 2S) 0.00071 1.22906 171 H 8 S Ryd( 3S) 0.00015 1.76096 172 H 8 px Ryd( 2p) 0.00033 2.81591 173 H 8 py Ryd( 2p) 0.00015 2.66207 174 H 8 pz Ryd( 2p) 0.00019 1.90639 175 C 9 S Cor( 1S) 1.99931 -10.21674 176 C 9 S Val( 2S) 0.75958 -0.15927 177 C 9 S Ryd( 4S) 0.00350 1.22380 178 C 9 S Ryd( 3S) 0.00016 0.90846 179 C 9 S Ryd( 5S) 0.00006 21.61129 180 C 9 px Val( 2p) 0.89081 -0.06213 181 C 9 px Ryd( 4p) 0.01400 1.32591 182 C 9 px Ryd( 3p) 0.00060 0.55948 183 C 9 px Ryd( 5p) 0.00014 2.21372 184 C 9 py Val( 2p) 0.74422 -0.07039 185 C 9 py Ryd( 4p) 0.01081 1.23605 186 C 9 py Ryd( 3p) 0.00048 0.39656 187 C 9 py Ryd( 5p) 0.00026 2.65148 188 C 9 pz Val( 2p) 0.76205 -0.15690 189 C 9 pz Ryd( 4p) 0.00085 0.77696 190 C 9 pz Ryd( 3p) 0.00060 0.31600 191 C 9 pz Ryd( 5p) 0.00015 2.38223 192 C 9 dxy Ryd( 4d) 0.00138 3.45513 193 C 9 dxy Ryd( 3d) 0.00011 3.35704 194 C 9 dxz Ryd( 4d) 0.00126 2.69756 195 C 9 dxz Ryd( 3d) 0.00010 2.41229 196 C 9 dyz Ryd( 4d) 0.00137 2.71792 197 C 9 dyz Ryd( 3d) 0.00006 2.43112 198 C 9 dx2y2 Ryd( 4d) 0.00194 3.57751 199 C 9 dx2y2 Ryd( 3d) 0.00010 3.35022 200 C 9 dz2 Ryd( 3d) 0.00036 2.84112 201 C 9 dz2 Ryd( 4d) 0.00029 2.90978 202 O 10 S Cor( 1S) 1.99975 -18.98448 203 O 10 S Val( 2S) 1.68204 -0.96714 204 O 10 S Ryd( 3S) 0.00049 1.48065 205 O 10 S Ryd( 4S) 0.00005 2.61694 206 O 10 S Ryd( 5S) 0.00000 48.94535 207 O 10 px Val( 2p) 1.65491 -0.36079 208 O 10 px Ryd( 3p) 0.00163 0.89198 209 O 10 px Ryd( 4p) 0.00018 1.31292 210 O 10 px Ryd( 5p) 0.00004 5.18941 211 O 10 py Val( 2p) 1.51198 -0.36664 212 O 10 py Ryd( 3p) 0.00143 0.44326 213 O 10 py Ryd( 4p) 0.00019 1.27968 214 O 10 py Ryd( 5p) 0.00008 5.08231 215 O 10 pz Val( 2p) 1.82185 -0.36359 216 O 10 pz Ryd( 3p) 0.00117 0.41135 217 O 10 pz Ryd( 4p) 0.00005 1.05088 218 O 10 pz Ryd( 5p) 0.00001 4.74548 219 O 10 dxy Ryd( 3d) 0.00309 1.75498 220 O 10 dxy Ryd( 4d) 0.00007 6.89936 221 O 10 dxz Ryd( 3d) 0.00203 1.36568 222 O 10 dxz Ryd( 4d) 0.00001 6.66767 223 O 10 dyz Ryd( 3d) 0.00234 1.51162 224 O 10 dyz Ryd( 4d) 0.00003 6.77116 225 O 10 dx2y2 Ryd( 3d) 0.00646 1.97365 226 O 10 dx2y2 Ryd( 4d) 0.00004 6.98506 227 O 10 dz2 Ryd( 3d) 0.00311 1.70611 228 O 10 dz2 Ryd( 4d) 0.00000 6.82233 229 H 11 S Val( 1S) 0.49995 0.06949 230 H 11 S Ryd( 2S) 0.00126 1.38280 231 H 11 S Ryd( 3S) 0.00044 1.45896 232 H 11 px Ryd( 2p) 0.00027 2.78443 233 H 11 py Ryd( 2p) 0.00039 2.14067 234 H 11 pz Ryd( 2p) 0.00060 1.86277 235 O 12 S Cor( 1S) 1.99974 -18.86869 236 O 12 S Val( 2S) 1.70196 -0.92045 237 O 12 S Ryd( 4S) 0.00160 1.46369 238 O 12 S Ryd( 3S) 0.00017 1.20673 239 O 12 S Ryd( 5S) 0.00000 49.52422 240 O 12 px Val( 2p) 1.63685 -0.32035 241 O 12 px Ryd( 3p) 0.00104 0.76306 242 O 12 px Ryd( 4p) 0.00008 1.10606 243 O 12 px Ryd( 5p) 0.00006 5.44642 244 O 12 py Val( 2p) 1.77737 -0.30084 245 O 12 py Ryd( 3p) 0.00295 0.73763 246 O 12 py Ryd( 4p) 0.00012 1.01178 247 O 12 py Ryd( 5p) 0.00002 5.16488 248 O 12 pz Val( 2p) 1.45516 -0.27932 249 O 12 pz Ryd( 3p) 0.00047 0.58220 250 O 12 pz Ryd( 4p) 0.00005 0.88901 251 O 12 pz Ryd( 5p) 0.00001 4.91664 252 O 12 dxy Ryd( 3d) 0.00695 1.92512 253 O 12 dxy Ryd( 4d) 0.00005 6.96847 254 O 12 dxz Ryd( 3d) 0.00468 1.55789 255 O 12 dxz Ryd( 4d) 0.00003 6.82318 256 O 12 dyz Ryd( 3d) 0.00156 1.50317 257 O 12 dyz Ryd( 4d) 0.00001 6.75256 258 O 12 dx2y2 Ryd( 3d) 0.00591 1.85362 259 O 12 dx2y2 Ryd( 4d) 0.00007 6.96462 260 O 12 dz2 Ryd( 3d) 0.00219 1.70123 261 O 12 dz2 Ryd( 4d) 0.00001 6.84710 262 H 13 S Val( 1S) 0.73551 0.04003 263 H 13 S Ryd( 2S) 0.00133 1.28082 264 H 13 S Ryd( 3S) 0.00017 1.67325 265 H 13 px Ryd( 2p) 0.00006 2.62885 266 H 13 py Ryd( 2p) 0.00040 2.94060 267 H 13 pz Ryd( 2p) 0.00017 1.94677 268 N 14 S Cor( 1S) 1.99945 -14.42336 269 N 14 S Val( 2S) 1.09073 -0.54484 270 N 14 S Ryd( 4S) 0.00444 1.25243 271 N 14 S Ryd( 3S) 0.00044 0.93324 272 N 14 S Ryd( 5S) 0.00001 35.26001 273 N 14 px Val( 2p) 1.14415 -0.31008 274 N 14 px Ryd( 4p) 0.01280 0.99790 275 N 14 px Ryd( 3p) 0.00094 0.66043 276 N 14 px Ryd( 5p) 0.00005 4.36930 277 N 14 py Val( 2p) 1.05794 -0.29513 278 N 14 py Ryd( 4p) 0.01601 1.08530 279 N 14 py Ryd( 3p) 0.00050 0.61980 280 N 14 py Ryd( 5p) 0.00005 4.44648 281 N 14 pz Val( 2p) 1.15840 -0.33718 282 N 14 pz Ryd( 4p) 0.00154 0.65975 283 N 14 pz Ryd( 3p) 0.00033 0.55185 284 N 14 pz Ryd( 5p) 0.00004 3.63875 285 N 14 dxy Ryd( 3d) 0.00448 2.42307 286 N 14 dxy Ryd( 4d) 0.00010 4.96462 287 N 14 dxz Ryd( 3d) 0.00205 1.77236 288 N 14 dxz Ryd( 4d) 0.00001 4.43531 289 N 14 dyz Ryd( 3d) 0.00365 1.82869 290 N 14 dyz Ryd( 4d) 0.00001 4.43018 291 N 14 dx2y2 Ryd( 3d) 0.00400 2.47411 292 N 14 dx2y2 Ryd( 4d) 0.00019 5.03729 293 N 14 dz2 Ryd( 3d) 0.00089 1.97757 294 N 14 dz2 Ryd( 4d) 0.00013 4.61456 295 O 15 S Cor( 1S) 1.99979 -18.96119 296 O 15 S Val( 2S) 1.74828 -0.92070 297 O 15 S Ryd( 3S) 0.00147 1.40756 298 O 15 S Ryd( 4S) 0.00015 1.99730 299 O 15 S Ryd( 5S) 0.00000 49.34211 300 O 15 px Val( 2p) 1.43388 -0.28815 301 O 15 px Ryd( 3p) 0.00145 0.69322 302 O 15 px Ryd( 4p) 0.00014 0.82687 303 O 15 px Ryd( 5p) 0.00006 5.32996 304 O 15 py Val( 2p) 1.73304 -0.30481 305 O 15 py Ryd( 3p) 0.00316 0.73029 306 O 15 py Ryd( 4p) 0.00018 1.04881 307 O 15 py Ryd( 5p) 0.00004 5.20350 308 O 15 pz Val( 2p) 1.44400 -0.29945 309 O 15 pz Ryd( 3p) 0.00154 0.56224 310 O 15 pz Ryd( 4p) 0.00019 0.82978 311 O 15 pz Ryd( 5p) 0.00000 4.93450 312 O 15 dxy Ryd( 3d) 0.00423 2.07508 313 O 15 dxy Ryd( 4d) 0.00004 6.97838 314 O 15 dxz Ryd( 3d) 0.00336 1.79158 315 O 15 dxz Ryd( 4d) 0.00003 6.80728 316 O 15 dyz Ryd( 3d) 0.00072 1.65403 317 O 15 dyz Ryd( 4d) 0.00001 6.69269 318 O 15 dx2y2 Ryd( 3d) 0.00355 2.04180 319 O 15 dx2y2 Ryd( 4d) 0.00003 7.00809 320 O 15 dz2 Ryd( 3d) 0.00124 1.79242 321 O 15 dz2 Ryd( 4d) 0.00001 6.78590 322 O 16 S Cor( 1S) 1.99979 -18.96091 323 O 16 S Val( 2S) 1.74789 -0.92035 324 O 16 S Ryd( 3S) 0.00146 1.44951 325 O 16 S Ryd( 4S) 0.00016 2.01136 326 O 16 S Ryd( 5S) 0.00000 49.33077 327 O 16 px Val( 2p) 1.89008 -0.31264 328 O 16 px Ryd( 3p) 0.00321 0.76691 329 O 16 px Ryd( 4p) 0.00019 1.03689 330 O 16 px Ryd( 5p) 0.00001 5.13732 331 O 16 py Val( 2p) 1.27607 -0.27953 332 O 16 py Ryd( 3p) 0.00135 0.67166 333 O 16 py Ryd( 4p) 0.00013 0.86438 334 O 16 py Ryd( 5p) 0.00008 5.41711 335 O 16 pz Val( 2p) 1.44137 -0.29908 336 O 16 pz Ryd( 3p) 0.00155 0.56551 337 O 16 pz Ryd( 4p) 0.00020 0.83051 338 O 16 pz Ryd( 5p) 0.00000 4.93240 339 O 16 dxy Ryd( 3d) 0.00390 2.01938 340 O 16 dxy Ryd( 4d) 0.00005 7.00511 341 O 16 dxz Ryd( 3d) 0.00010 1.58066 342 O 16 dxz Ryd( 4d) 0.00001 6.63348 343 O 16 dyz Ryd( 3d) 0.00400 1.86648 344 O 16 dyz Ryd( 4d) 0.00003 6.86650 345 O 16 dx2y2 Ryd( 3d) 0.00390 2.10520 346 O 16 dx2y2 Ryd( 4d) 0.00002 6.98672 347 O 16 dz2 Ryd( 3d) 0.00125 1.79457 348 O 16 dz2 Ryd( 4d) 0.00001 6.78832 349 H 17 S Val( 1S) 0.75235 0.02915 350 H 17 S Ryd( 2S) 0.00095 1.24655 351 H 17 S Ryd( 3S) 0.00015 1.68541 352 H 17 px Ryd( 2p) 0.00038 2.85451 353 H 17 py Ryd( 2p) 0.00009 2.63835 354 H 17 pz Ryd( 2p) 0.00016 1.92689 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 9 Population inversion found on atom O 12 Population inversion found on atom N 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.15873 1.99903 4.13830 0.02140 6.15873 C 2 0.06878 1.99875 3.91042 0.02204 5.93122 C 3 -0.14675 1.99896 4.12563 0.02216 6.14675 C 4 -0.15848 1.99890 4.13816 0.02143 6.15848 C 5 -0.12272 1.99908 4.10382 0.01981 6.12272 C 6 -0.19647 1.99916 4.17836 0.01895 6.19647 H 7 0.21940 0.00000 0.77939 0.00121 0.78060 H 8 0.23707 0.00000 0.76139 0.00154 0.76293 C 9 0.80546 1.99931 3.15666 0.03857 5.19454 O 10 -0.69304 1.99975 6.67077 0.02251 8.69304 H 11 0.49708 0.00000 0.49995 0.00297 0.50292 O 12 -0.59914 1.99974 6.57135 0.02805 8.59914 H 13 0.26236 0.00000 0.73551 0.00212 0.73764 N 14 0.49668 1.99945 4.45121 0.05266 6.50332 O 15 -0.38060 1.99979 6.35920 0.02160 8.38060 O 16 -0.37683 1.99979 6.35540 0.02163 8.37683 H 17 0.24592 0.00000 0.75235 0.00173 0.75408 ======================================================================= * Total * -0.00000 23.99172 61.68789 0.32039 86.00000 Natural Population -------------------------------------------------------- Core 23.99172 ( 99.9655% of 24) Valence 61.68789 ( 99.4966% of 62) Natural Minimal Basis 85.67961 ( 99.6274% of 86) Natural Rydberg Basis 0.32039 ( 0.3726% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.18)4p( 0.01) C 2 [core]2S( 0.88)2p( 3.03)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.18)4p( 0.01) C 4 [core]2S( 0.91)2p( 3.23)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.15)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) H 7 1S( 0.78) H 8 1S( 0.76) C 9 [core]2S( 0.76)2p( 2.40)4p( 0.03)4d( 0.01) O 10 [core]2S( 1.68)2p( 4.99)3d( 0.02) H 11 1S( 0.50) O 12 [core]2S( 1.70)2p( 4.87)3d( 0.02) H 13 1S( 0.74) N 14 [core]2S( 1.09)2p( 3.36)3d( 0.02)4p( 0.03) O 15 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) O 16 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) H 17 1S( 0.75) 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 80.88338 5.11662 12 21 0 10 11 7 0.50 2(2) 1.90 80.58568 5.41432 12 22 0 9 11 8 0.44 3(3) 1.90 80.58568 5.41432 12 22 0 9 11 8 0.44 4(4) 1.90 80.97569 5.02431 12 22 0 9 9 7 0.50 5(5) 1.90 80.58832 5.41168 12 22 0 9 11 8 0.44 6(6) 1.90 80.58832 5.41168 12 22 0 9 11 8 0.44 7(7) 1.90 80.97569 5.02431 12 22 0 9 9 7 0.50 8(8) 1.90 80.58832 5.41168 12 22 0 9 11 8 0.44 9(9) 1.90 80.58832 5.41168 12 22 0 9 11 8 0.44 10(1) 1.80 81.32592 4.67408 12 19 0 12 4 6 0.50 11(2) 1.80 81.60988 4.39012 12 19 0 12 4 6 0.50 12(3) 1.80 81.60724 4.39276 12 19 0 12 4 6 0.50 13(4) 1.80 81.60988 4.39012 12 19 0 12 4 6 0.50 14(1) 1.70 81.60988 4.39012 12 19 0 12 4 6 0.50 15(2) 1.70 81.60724 4.39276 12 19 0 12 4 6 0.50 16(3) 1.70 81.60988 4.39012 12 19 0 12 4 6 0.50 17(1) 1.60 83.37778 2.62222 12 22 0 9 1 6 0.50 18(2) 1.60 83.37513 2.62487 12 22 0 9 1 6 0.50 19(3) 1.60 83.37778 2.62222 12 22 0 9 1 6 0.50 20(1) 1.50 81.97079 4.02921 12 21 0 10 2 8 1.01 21(2) 1.50 83.36904 2.63096 12 22 0 9 1 6 0.50 22(3) 1.50 83.36639 2.63361 12 22 0 9 1 6 0.50 23(4) 1.50 83.36904 2.63096 12 22 0 9 1 6 0.50 24(1) 1.60 83.37778 2.62222 12 22 0 9 1 6 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 23.99173 ( 99.966% of 24) Valence Lewis 59.38604 ( 95.784% of 62) ================== ============================ Total Lewis 83.37778 ( 96.951% of 86) ----------------------------------------------------- Valence non-Lewis 2.42709 ( 2.822% of 86) Rydberg non-Lewis 0.19513 ( 0.227% of 86) ================== ============================ Total non-Lewis 2.62222 ( 3.049% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97523) BD ( 1) C 1 - C 2 ( 48.88%) 0.6992* C 1 s( 34.32%)p 1.91( 65.54%)d 0.00( 0.14%) 0.0001 0.5857 -0.0106 -0.0030 -0.0001 0.0110 0.0281 -0.0028 0.0020 0.8088 -0.0107 -0.0114 0.0017 0.0000 0.0000 0.0000 0.0000 0.0061 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0188 -0.0115 -0.0297 0.0035 ( 51.12%) 0.7150* C 2 s( 38.08%)p 1.62( 61.84%)d 0.00( 0.07%) -0.0001 0.6171 -0.0012 -0.0033 -0.0006 -0.0860 0.0249 0.0002 0.0005 -0.7812 0.0018 0.0086 0.0014 0.0000 0.0000 0.0000 0.0000 0.0052 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0120 -0.0197 0.0034 2. (1.63327) BD ( 2) C 1 - C 2 ( 44.16%) 0.6645* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0049 0.0138 0.0041 0.0000 0.0000 0.0142 0.0007 0.0187 0.0053 0.0000 0.0000 0.0000 0.0000 ( 55.84%) 0.7473* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0059 0.0098 0.0058 0.0000 0.0000 0.0023 0.0004 -0.0080 -0.0063 0.0000 0.0000 0.0000 0.0000 3. (1.97546) BD ( 1) C 1 - C 6 ( 50.52%) 0.7108* C 1 s( 36.10%)p 1.77( 63.79%)d 0.00( 0.11%) -0.0001 0.6006 -0.0163 0.0009 0.0005 0.6620 0.0113 -0.0123 0.0011 -0.4445 0.0428 0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0135 0.0038 -0.0253 0.0018 ( 49.48%) 0.7034* C 6 s( 35.28%)p 1.83( 64.60%)d 0.00( 0.11%) 0.0001 0.5939 -0.0115 -0.0008 -0.0001 -0.6932 0.0362 0.0083 0.0005 0.4042 0.0251 -0.0104 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0012 0.0070 -0.0251 0.0028 4. (1.97549) BD ( 1) C 1 - H 17 ( 62.33%) 0.7895* C 1 s( 29.44%)p 2.40( 70.52%)d 0.00( 0.04%) 0.0003 -0.5421 -0.0211 -0.0021 0.0004 0.7477 0.0116 0.0015 -0.0043 0.3820 0.0036 0.0043 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0087 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0075 0.0109 0.0028 ( 37.67%) 0.6138* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0008 -0.0203 -0.0070 0.0000 5. (1.97460) BD ( 1) C 2 - C 3 ( 50.83%) 0.7129* C 2 s( 38.13%)p 1.62( 61.79%)d 0.00( 0.07%) -0.0000 0.6175 -0.0001 -0.0024 -0.0001 0.6671 0.0106 -0.0073 -0.0005 0.4150 -0.0223 -0.0041 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0125 0.0109 0.0000 0.0000 0.0000 0.0000 0.0043 0.0056 -0.0194 0.0031 ( 49.17%) 0.7012* C 3 s( 34.64%)p 1.88( 65.23%)d 0.00( 0.14%) 0.0001 0.5883 -0.0146 -0.0010 0.0006 -0.7207 0.0199 0.0077 -0.0008 -0.3631 -0.0231 0.0069 -0.0021 0.0000 -0.0000 0.0000 -0.0000 0.0177 0.0101 0.0000 0.0000 -0.0000 -0.0000 0.0068 0.0066 -0.0291 0.0023 6. (1.98777) BD ( 1) C 2 - N 14 ( 37.08%) 0.6089* C 2 s( 23.63%)p 3.23( 76.26%)d 0.00( 0.10%) -0.0002 0.4860 -0.0064 0.0079 0.0007 -0.7391 -0.0008 -0.0006 0.0041 0.4651 0.0013 -0.0004 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0111 0.0056 -0.0131 -0.0051 ( 62.92%) 0.7932* N 14 s( 35.72%)p 1.80( 64.22%)d 0.00( 0.06%) 0.0001 0.5963 0.0399 0.0009 0.0007 0.6779 0.0225 0.0158 0.0009 -0.4261 -0.0141 -0.0097 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0103 0.0005 -0.0033 -0.0020 7. (1.97122) BD ( 1) C 3 - C 4 ( 49.31%) 0.7022* C 3 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) -0.0001 0.5958 -0.0138 0.0004 0.0004 0.6917 -0.0177 -0.0099 0.0012 -0.4053 -0.0221 0.0073 -0.0017 0.0000 -0.0000 0.0000 -0.0000 -0.0155 -0.0110 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0059 -0.0264 0.0014 ( 50.69%) 0.7120* C 4 s( 35.38%)p 1.82( 64.54%)d 0.00( 0.08%) -0.0000 0.5947 -0.0052 -0.0010 0.0003 -0.6625 -0.0053 0.0065 -0.0011 0.4538 -0.0218 -0.0036 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0144 0.0000 -0.0000 -0.0000 -0.0000 0.0035 0.0063 -0.0227 -0.0020 8. (1.62970) BD ( 2) C 3 - C 4 ( 44.77%) 0.6691* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9996 0.0032 0.0184 0.0035 0.0000 0.0000 0.0039 0.0069 -0.0204 -0.0045 0.0000 -0.0000 -0.0000 -0.0000 ( 55.23%) 0.7432* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9998 0.0013 0.0127 0.0054 0.0000 0.0000 -0.0022 -0.0099 0.0060 0.0006 -0.0000 -0.0000 -0.0000 0.0000 9. (1.97365) BD ( 1) C 3 - H 13 ( 63.15%) 0.7947* C 3 s( 29.70%)p 2.37( 70.26%)d 0.00( 0.04%) -0.0003 0.5445 0.0214 0.0012 -0.0009 0.0221 -0.0006 0.0000 -0.0003 0.8379 0.0073 0.0016 -0.0046 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0105 -0.0116 -0.0141 -0.0017 ( 36.85%) 0.6071* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0006 0.0016 -0.0208 0.0000 10. (1.97340) BD ( 1) C 4 - C 5 ( 51.35%) 0.7166* C 4 s( 35.03%)p 1.85( 64.89%)d 0.00( 0.08%) -0.0001 0.5918 -0.0062 -0.0009 -0.0003 -0.0197 -0.0191 0.0012 -0.0014 -0.8050 0.0109 0.0068 0.0007 0.0000 0.0000 0.0000 0.0000 0.0025 0.0014 0.0000 -0.0000 -0.0000 -0.0000 -0.0071 -0.0150 -0.0229 -0.0018 ( 48.65%) 0.6975* C 5 s( 34.87%)p 1.86( 65.02%)d 0.00( 0.12%) 0.0001 0.5904 -0.0086 -0.0017 0.0005 0.0541 -0.0265 -0.0003 -0.0017 0.8039 -0.0063 -0.0129 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0119 -0.0269 0.0030 11. (1.97418) BD ( 1) C 4 - C 9 ( 51.93%) 0.7206* C 4 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.07%) -0.0001 0.5429 0.0068 0.0020 0.0001 0.7479 0.0156 -0.0020 -0.0027 0.3807 0.0075 -0.0010 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0162 0.0104 0.0000 -0.0000 -0.0000 -0.0000 0.0102 0.0081 -0.0125 -0.0036 ( 48.07%) 0.6934* C 9 s( 38.54%)p 1.59( 61.41%)d 0.00( 0.06%) 0.0002 0.6203 0.0251 0.0042 0.0015 -0.6985 -0.0163 0.0146 -0.0007 -0.3543 -0.0075 0.0082 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0140 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0129 -0.0039 0.0009 0.0117 12. (1.97938) BD ( 1) C 5 - C 6 ( 50.09%) 0.7077* C 5 s( 35.96%)p 1.78( 63.93%)d 0.00( 0.11%) 0.0000 0.5994 -0.0166 -0.0008 0.0003 -0.6943 -0.0078 0.0114 -0.0012 -0.3940 0.0439 0.0015 0.0006 0.0000 0.0000 0.0000 0.0000 0.0108 0.0101 0.0000 0.0000 0.0000 0.0000 0.0139 0.0058 -0.0245 0.0020 ( 49.91%) 0.7065* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0001 0.5975 -0.0121 -0.0008 -0.0003 0.7176 -0.0341 -0.0088 -0.0006 0.3530 0.0276 -0.0093 0.0010 0.0000 0.0000 0.0000 0.0000 0.0182 0.0080 0.0000 0.0000 0.0000 0.0000 0.0037 0.0077 -0.0250 0.0028 13. (1.62220) BD ( 2) C 5 - C 6 ( 46.96%) 0.6853* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9996 0.0098 0.0175 0.0024 -0.0000 -0.0000 -0.0198 -0.0058 0.0061 -0.0040 0.0000 0.0000 0.0000 0.0000 ( 53.04%) 0.7283* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9996 0.0154 0.0154 0.0034 0.0000 -0.0000 0.0053 0.0039 0.0179 0.0029 -0.0000 0.0000 -0.0000 0.0000 14. (1.97776) BD ( 1) C 5 - H 8 ( 61.91%) 0.7868* C 5 s( 29.04%)p 2.44( 70.91%)d 0.00( 0.05%) -0.0003 0.5385 0.0196 0.0021 -0.0008 0.7158 0.0111 0.0013 -0.0035 -0.4434 -0.0066 -0.0037 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0080 0.0048 -0.0102 -0.0031 ( 38.09%) 0.6172* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0007 -0.0185 0.0098 0.0000 15. (1.97906) BD ( 1) C 6 - H 7 ( 61.03%) 0.7812* C 6 s( 28.87%)p 2.46( 71.09%)d 0.00( 0.04%) 0.0004 -0.5369 -0.0193 -0.0013 -0.0003 0.0320 0.0015 0.0001 -0.0000 0.8424 0.0159 0.0032 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0156 0.0105 0.0078 0.0036 ( 38.97%) 0.6243* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 -0.0007 -0.0202 0.0000 16. (1.99509) BD ( 1) C 9 - O 10 ( 31.95%) 0.5652* C 9 s( 27.23%)p 2.67( 72.66%)d 0.00( 0.11%) 0.0001 -0.5218 0.0080 0.0029 0.0014 -0.0312 0.0071 -0.0033 -0.0069 -0.8510 0.0338 0.0142 0.0081 0.0000 0.0000 0.0000 0.0000 0.0051 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0273 -0.0092 0.0142 -0.0033 ( 68.05%) 0.8249* O 10 s( 33.40%)p 1.98( 66.29%)d 0.01( 0.31%) -0.0000 -0.5779 0.0077 0.0016 0.0000 -0.0285 0.0040 0.0056 0.0007 0.8136 -0.0100 -0.0060 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0192 0.0010 0.0000 0.0000 0.0000 0.0000 0.0419 0.0026 0.0312 0.0009 17. (1.99521) BD ( 1) C 9 - O 12 ( 35.10%) 0.5924* C 9 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.10%) 0.0000 0.5831 -0.0276 -0.0044 -0.0018 0.7123 -0.0587 -0.0059 -0.0028 -0.3836 0.0144 0.0056 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0087 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0040 -0.0144 0.0037 ( 64.90%) 0.8056* O 12 s( 40.91%)p 1.43( 58.57%)d 0.01( 0.52%) 0.0000 0.6394 -0.0150 -0.0055 -0.0001 -0.6660 0.0136 -0.0020 0.0018 0.3766 -0.0127 -0.0016 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0553 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0286 0.0027 -0.0354 -0.0023 18. (1.98340) BD ( 2) C 9 - O 12 ( 29.97%) 0.5474* C 9 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0302 0.0225 0.0151 0.0000 0.0000 0.0354 0.0045 -0.0201 -0.0004 0.0000 0.0000 0.0000 0.0000 ( 70.03%) 0.8368* O 12 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0086 0.0027 -0.0021 0.0000 0.0000 -0.0550 -0.0004 0.0315 0.0003 0.0000 0.0000 0.0000 0.0000 19. (1.98673) BD ( 1) O 10 - H 11 ( 75.18%) 0.8671* O 10 s( 21.55%)p 3.62( 78.11%)d 0.02( 0.34%) -0.0001 0.4642 0.0071 -0.0037 -0.0000 0.8084 -0.0042 -0.0001 -0.0028 0.3563 -0.0250 0.0067 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0491 0.0027 -0.0307 0.0002 ( 24.82%) 0.4982* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0058 0.0000 -0.0205 0.0002 0.0000 20. (1.99566) BD ( 1) N 14 - O 15 ( 49.00%) 0.7000* N 14 s( 32.03%)p 2.12( 67.88%)d 0.00( 0.09%) 0.0001 0.5654 -0.0253 -0.0012 -0.0007 -0.7321 0.0557 -0.0012 0.0027 -0.3737 0.0077 -0.0063 0.0011 0.0000 0.0000 0.0000 0.0000 0.0218 0.0066 0.0000 0.0000 0.0000 0.0000 0.0147 0.0038 -0.0128 -0.0040 ( 51.00%) 0.7141* O 15 s( 24.90%)p 3.00( 74.68%)d 0.02( 0.42%) 0.0000 0.4985 -0.0218 0.0043 -0.0002 0.7435 -0.0257 -0.0095 0.0004 0.4391 -0.0235 -0.0039 0.0009 0.0000 0.0000 0.0000 0.0000 0.0491 0.0036 0.0000 0.0000 0.0000 0.0000 0.0284 0.0014 -0.0311 -0.0023 21. (1.99568) BD ( 1) N 14 - O 16 ( 49.01%) 0.7000* N 14 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.09%) 0.0001 0.5657 -0.0255 -0.0013 -0.0007 0.0189 0.0170 0.0052 0.0002 0.8215 -0.0536 0.0036 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0020 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0076 -0.0127 -0.0041 ( 50.99%) 0.7141* O 16 s( 24.93%)p 2.99( 74.65%)d 0.02( 0.42%) 0.0000 0.4988 -0.0215 0.0044 -0.0002 -0.0725 0.0103 -0.0005 -0.0006 -0.8602 0.0330 0.0100 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0084 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0562 -0.0037 -0.0312 -0.0023 22. (1.98634) BD ( 2) N 14 - O 16 ( 39.51%) 0.6286* N 14 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0339 -0.0171 0.0053 0.0000 0.0000 0.0092 -0.0021 0.0443 0.0003 0.0000 0.0000 0.0000 0.0000 ( 60.49%) 0.7778* O 16 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 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 0.9984 -0.0080 0.0124 -0.0014 0.0000 0.0000 0.0005 -0.0010 -0.0544 -0.0010 0.0000 0.0000 0.0000 0.0000 23. (1.99904) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99876) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.99896) 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 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 26. (1.99890) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 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. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 29. (1.99931) CR ( 1) C 9 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 0.0002 -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. (1.99975) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 31. (1.99974) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 32. (1.99945) CR ( 1) N 14 s(100.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 33. (1.99979) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 34. (1.99979) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.97810) LP ( 1) O 10 s( 44.96%)p 1.22( 54.90%)d 0.00( 0.13%) -0.0001 0.6705 0.0023 0.0030 0.0000 -0.5849 -0.0018 0.0018 -0.0033 0.4549 -0.0001 0.0017 0.0020 0.0000 0.0000 0.0000 0.0000 0.0341 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0003 0.0116 0.0004 36. (1.82645) LP ( 2) O 10 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0150 0.0027 0.0006 0.0000 0.0000 0.0317 -0.0009 -0.0357 0.0017 0.0000 0.0000 0.0000 0.0000 37. (1.98010) LP ( 1) O 12 s( 59.06%)p 0.69( 40.85%)d 0.00( 0.10%) -0.0005 0.7684 0.0084 0.0032 0.0000 0.5621 -0.0028 0.0018 0.0038 -0.3040 0.0056 0.0018 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0231 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0004 0.0165 0.0006 38. (1.85142) LP ( 2) O 12 s( 0.03%)p99.99( 99.64%)d11.48( 0.33%) 0.0001 -0.0092 0.0141 -0.0015 -0.0000 0.4845 0.0044 -0.0002 0.0003 0.8726 0.0171 -0.0024 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0310 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0482 0.0020 -0.0014 0.0003 39. (1.98144) LP ( 1) O 15 s( 74.99%)p 0.33( 24.98%)d 0.00( 0.03%) -0.0003 0.8659 0.0075 -0.0008 0.0001 -0.4489 0.0043 -0.0002 -0.0012 -0.2195 0.0044 0.0021 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0002 0.0103 0.0007 40. (1.89968) LP ( 2) O 15 s( 0.12%)p99.99( 99.69%)d 1.58( 0.19%) -0.0001 0.0341 -0.0077 -0.0003 0.0000 0.4905 0.0034 -0.0002 0.0013 -0.8695 -0.0138 0.0024 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0266 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0348 -0.0014 0.0004 -0.0008 41. (1.44815) LP ( 3) O 15 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0063 0.0095 -0.0010 0.0000 0.0000 0.0478 -0.0015 0.0211 0.0004 0.0000 0.0000 0.0000 0.0000 42. (1.98142) LP ( 1) O 16 s( 74.96%)p 0.33( 25.01%)d 0.00( 0.03%) -0.0003 0.8658 0.0075 -0.0008 0.0001 0.0027 -0.0025 -0.0022 0.0000 0.5000 -0.0057 -0.0007 0.0014 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0145 0.0004 0.0104 0.0007 43. (1.89879) LP ( 2) O 16 s( 0.12%)p99.99( 99.68%)d 1.57( 0.19%) -0.0001 0.0341 -0.0083 -0.0004 -0.0000 0.9962 0.0136 -0.0027 -0.0008 -0.0641 0.0026 -0.0011 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0009 0.0005 -0.0008 44. (0.00663) RY*( 1) C 1 s( 1.03%)p88.18( 90.80%)d 7.93( 8.17%) 0.0000 -0.0192 0.0964 -0.0189 0.0166 -0.0204 0.9297 -0.0252 0.0027 -0.0161 0.2003 -0.0401 0.0233 0.0000 0.0000 0.0000 0.0000 0.1253 -0.1989 0.0000 0.0000 0.0000 0.0000 0.0436 -0.1544 0.0264 -0.0016 45. (0.00321) RY*( 2) C 1 s( 0.28%)p99.99( 96.41%)d11.84( 3.31%) -0.0000 -0.0107 -0.0333 0.0390 0.0073 -0.0260 -0.2389 -0.0734 0.0737 0.0301 0.9332 -0.1470 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.0602 0.0000 0.0000 0.0000 0.0000 0.0561 -0.1074 0.1060 -0.0579 46. (0.00143) RY*( 3) C 1 s( 0.00%)p 1.00( 85.01%)d 0.18( 14.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.8793 0.2724 0.0515 0.0000 0.0000 -0.3005 0.1805 -0.1095 -0.1227 0.0000 0.0000 0.0000 0.0000 47. (0.00093) RY*( 4) C 1 s( 43.59%)p 0.08( 3.56%)d 1.21( 52.85%) 0.0000 0.0035 0.6512 -0.1073 0.0170 0.0104 0.0818 -0.0400 -0.0684 0.0039 0.1180 0.0794 -0.0477 0.0000 0.0000 0.0000 0.0000 -0.4643 0.2180 0.0000 0.0000 0.0000 0.0000 -0.4366 0.2675 0.0318 -0.0471 48. (0.00057) RY*( 5) C 1 s( 2.02%)p28.67( 57.94%)d19.81( 40.04%) 0.0000 -0.0016 0.1376 0.0354 -0.0027 0.0067 -0.0041 0.3971 -0.1789 -0.0070 -0.0690 -0.5646 0.2571 -0.0000 -0.0000 -0.0000 -0.0000 -0.3066 0.2472 -0.0000 -0.0000 -0.0000 -0.0000 0.2103 -0.4387 -0.0909 0.0170 49. (0.00043) RY*( 6) C 1 s( 0.00%)p 1.00( 1.03%)d95.86( 98.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 0.0343 0.0036 0.0951 0.0000 0.0000 -0.4702 -0.2253 0.6756 0.5112 0.0000 0.0000 0.0000 0.0000 50. (0.00032) RY*( 7) C 1 s( 10.85%)p 5.25( 57.02%)d 2.96( 32.13%) -0.0000 0.0021 -0.1951 0.2622 0.0411 -0.0156 0.0526 -0.5256 -0.1234 0.0094 -0.0385 0.1594 0.4987 0.0000 0.0000 0.0000 0.0000 -0.4834 -0.0493 0.0000 0.0000 0.0000 0.0000 0.1988 -0.0075 0.1647 -0.1359 51. (0.00019) RY*( 8) C 1 s( 41.25%)p 0.63( 26.09%)d 0.79( 32.66%) 0.0000 0.0002 0.5939 0.2416 -0.0371 0.0204 -0.2063 -0.3164 -0.2355 0.0057 -0.0871 -0.1590 0.1717 0.0000 0.0000 0.0000 0.0000 0.4410 -0.3325 0.0000 0.0000 0.0000 0.0000 0.0727 -0.1106 -0.0623 0.0152 52. (0.00015) RY*( 9) C 1 s( 7.64%)p 0.96( 7.32%)d11.13( 85.04%) -0.0000 0.0357 0.2288 -0.1477 0.0307 0.0196 -0.0296 0.1953 0.0347 0.0170 -0.0788 0.1547 -0.0463 0.0000 0.0000 0.0000 0.0000 0.1074 0.0978 0.0000 0.0000 0.0000 0.0000 0.3858 0.0022 0.7746 -0.2837 53. (0.00010) RY*(10) C 1 s( 27.34%)p 2.16( 58.95%)d 0.50( 13.71%) 54. (0.00008) RY*(11) C 1 s( 0.00%)p 1.00( 15.70%)d 5.37( 84.30%) 55. (0.00006) RY*(12) C 1 s( 9.93%)p 2.42( 24.07%)d 6.65( 66.00%) 56. (0.00005) RY*(13) C 1 s( 0.00%)p 1.00( 82.66%)d 0.21( 17.34%) 57. (0.00002) RY*(14) C 1 s( 10.79%)p 1.35( 14.61%)d 6.91( 74.60%) 58. (0.00001) RY*(15) C 1 s( 46.78%)p 0.85( 39.97%)d 0.28( 13.25%) 59. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 8.24%)d11.14( 91.76%) 60. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 97.56%)d 0.03( 2.44%) 61. (0.00001) RY*(18) C 1 s( 4.93%)p18.24( 89.91%)d 1.05( 5.16%) 62. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 9.86%)d 9.15( 90.14%) 63. (0.00001) RY*(20) C 1 s( 4.18%)p 7.48( 31.21%)d15.48( 64.61%) 64. (0.00000) RY*(21) C 1 s( 89.17%)p 0.02( 2.11%)d 0.10( 8.72%) 65. (0.00000) RY*(22) C 1 s( 0.37%)p 0.50( 0.18%)d99.99( 99.45%) 66. (0.00707) RY*( 1) C 2 s( 0.01%)p 1.00( 98.77%)d 0.01( 1.22%) 0.0000 -0.0007 0.0089 0.0023 0.0031 -0.0115 -0.4403 -0.0106 0.0378 -0.0150 -0.8883 -0.0162 0.0511 -0.0000 -0.0000 -0.0000 -0.0000 0.0125 -0.0189 -0.0000 -0.0000 -0.0000 -0.0000 0.0399 -0.0980 0.0187 -0.0115 67. (0.00678) RY*( 2) C 2 s( 0.47%)p99.99( 90.32%)d19.61( 9.21%) -0.0000 -0.0185 0.0606 0.0231 -0.0121 -0.0124 0.8542 -0.0101 0.0416 0.0095 -0.4130 -0.0041 -0.0293 0.0000 0.0000 0.0000 0.0000 -0.0491 0.2070 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0852 0.1744 -0.0953 68. (0.00086) RY*( 3) C 2 s( 76.93%)p 0.07( 5.16%)d 0.23( 17.92%) 0.0000 0.0077 0.8766 -0.0258 0.0128 -0.0121 -0.1076 -0.0482 -0.0969 0.0045 0.0706 -0.1249 0.0868 0.0000 0.0000 0.0000 0.0000 0.0753 0.3531 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.1206 0.0634 0.1717 69. (0.00070) RY*( 4) C 2 s( 0.00%)p 1.00( 77.97%)d 0.28( 22.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.6959 -0.5434 -0.0108 0.0000 0.0000 0.2419 0.1782 -0.2689 -0.2402 0.0000 0.0000 0.0000 0.0000 70. (0.00067) RY*( 5) C 2 s( 1.22%)p28.43( 34.59%)d52.77( 64.20%) -0.0000 0.0001 0.0809 -0.0721 -0.0204 0.0020 0.0315 0.2508 -0.1483 0.0080 0.0446 0.4491 -0.2371 -0.0000 -0.0000 -0.0000 -0.0000 0.2217 -0.2195 -0.0000 -0.0000 -0.0000 -0.0000 0.4713 -0.5661 0.0066 0.0445 71. (0.00057) RY*( 6) C 2 s( 0.00%)p 1.00( 22.43%)d 3.46( 77.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.4463 0.1142 0.1099 0.0000 0.0000 -0.0970 0.2942 0.7742 0.2833 0.0000 0.0000 0.0000 0.0000 72. (0.00054) RY*( 7) C 2 s( 5.68%)p 0.62( 3.51%)d15.99( 90.81%) 0.0000 0.0075 0.2261 0.0672 -0.0330 -0.0090 0.0963 0.1062 -0.0434 0.0053 -0.0545 -0.0858 0.0469 -0.0000 -0.0000 -0.0000 -0.0000 0.6245 -0.5662 -0.0000 -0.0000 -0.0000 -0.0000 -0.2462 0.2430 0.1999 -0.1947 73. (0.00046) RY*( 8) C 2 s( 0.00%)p 1.00( 14.50%)d 5.90( 85.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 -0.3211 -0.1929 -0.0686 0.0000 0.0000 0.8397 0.1700 0.1489 0.3143 0.0000 0.0000 0.0000 0.0000 74. (0.00041) RY*( 9) C 2 s( 0.55%)p67.27( 37.02%)d99.99( 62.43%) -0.0000 0.0024 0.0735 -0.0072 -0.0067 0.0076 -0.0265 0.3521 -0.0192 0.0162 -0.0151 0.4917 0.0534 -0.0000 -0.0000 -0.0000 -0.0000 -0.2918 -0.0434 -0.0000 -0.0000 -0.0000 -0.0000 -0.7156 -0.1541 0.0372 0.0088 75. (0.00017) RY*(10) C 2 s( 3.99%)p 3.83( 15.27%)d20.26( 80.75%) -0.0000 -0.0310 0.0682 0.1723 -0.0675 -0.0057 0.1938 -0.1270 -0.2487 0.0052 -0.1155 0.0290 0.1513 -0.0000 -0.0000 -0.0000 -0.0000 0.0677 -0.1734 -0.0000 -0.0000 -0.0000 -0.0000 -0.0806 -0.0036 -0.8411 0.2426 76. (0.00014) RY*(11) C 2 s( 26.83%)p 0.28( 7.44%)d 2.45( 65.74%) 0.0000 0.0057 0.2764 0.4348 0.0528 0.0241 0.0132 -0.1553 -0.1027 -0.0149 -0.0003 0.1488 0.1288 -0.0000 -0.0000 -0.0000 -0.0000 -0.5596 -0.4242 -0.0000 -0.0000 -0.0000 -0.0000 0.2835 0.1749 0.1579 -0.1686 77. (0.00012) RY*(12) C 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0281 0.0569 0.0137 0.0000 0.0000 -0.2372 0.5214 -0.4929 0.6517 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*(13) C 2 s( 26.34%)p 2.43( 64.08%)d 0.36( 9.58%) 0.0000 0.0070 -0.1776 0.4747 -0.0804 -0.0003 -0.0536 0.5020 -0.5344 -0.0022 0.0177 -0.2810 0.1452 0.0000 0.0000 0.0000 0.0000 0.0542 0.2573 0.0000 0.0000 0.0000 0.0000 0.0371 -0.0618 0.0870 -0.1177 79. (0.00007) RY*(14) C 2 s( 1.80%)p50.17( 90.07%)d 4.53( 8.14%) 80. (0.00007) RY*(15) C 2 s( 41.12%)p 0.88( 36.05%)d 0.56( 22.83%) 81. (0.00003) RY*(16) C 2 s( 6.56%)p 4.81( 31.54%)d 9.44( 61.90%) 82. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 83. (0.00001) RY*(18) C 2 s( 90.86%)p 0.04( 3.65%)d 0.06( 5.49%) 84. (0.00001) RY*(19) C 2 s( 11.46%)p 6.89( 78.95%)d 0.84( 9.59%) 85. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 58.43%)d 0.71( 41.57%) 86. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 27.54%)d 2.63( 72.46%) 87. (0.00001) RY*(22) C 2 s( 6.35%)p 0.58( 3.69%)d14.17( 89.96%) 88. (0.00681) RY*( 1) C 3 s( 0.65%)p99.99( 92.09%)d11.10( 7.26%) 0.0000 -0.0216 0.0714 0.0160 0.0268 0.0031 0.0602 -0.0067 -0.0209 0.0226 -0.9566 0.0330 0.0044 0.0000 0.0000 0.0000 0.0000 0.0294 -0.0054 0.0000 0.0000 -0.0000 -0.0000 -0.1168 0.2401 0.0197 0.0043 89. (0.00405) RY*( 2) C 3 s( 0.43%)p99.99( 97.83%)d 4.00( 1.74%) -0.0000 0.0008 -0.0128 0.0646 -0.0018 -0.0245 -0.9725 0.1269 0.0193 0.0019 -0.0620 0.1054 -0.0230 0.0000 0.0000 0.0000 0.0000 -0.0602 0.0692 0.0000 0.0000 -0.0000 -0.0000 0.0644 0.0248 0.0517 -0.0391 90. (0.00164) RY*( 3) C 3 s( 0.00%)p 1.00( 89.99%)d 0.11( 10.01%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0036 0.8858 0.3338 0.0615 -0.0000 -0.0000 -0.0782 0.0549 0.2919 -0.0760 -0.0000 0.0000 0.0000 0.0000 91. (0.00094) RY*( 4) C 3 s( 46.66%)p 0.10( 4.51%)d 1.05( 48.83%) -0.0000 0.0010 0.6786 -0.0695 0.0354 0.0010 0.0032 -0.0522 0.0144 -0.0141 -0.1129 -0.1039 0.1358 -0.0000 -0.0000 -0.0000 -0.0000 -0.0381 0.0104 -0.0000 -0.0000 0.0000 0.0000 0.6093 -0.3313 -0.0758 0.0066 92. (0.00056) RY*( 5) C 3 s( 5.38%)p12.03( 64.66%)d 5.57( 29.96%) 0.0000 0.0022 -0.1232 0.1962 0.0082 0.0054 0.1884 0.3920 -0.3907 0.0064 -0.0157 0.5515 -0.0194 -0.0000 -0.0000 -0.0000 -0.0000 -0.3681 0.1835 -0.0000 -0.0000 0.0000 0.0000 0.2881 -0.0080 0.1652 -0.1417 93. (0.00046) RY*( 6) C 3 s( 6.13%)p 4.70( 28.78%)d10.62( 65.09%) -0.0000 0.0122 0.0066 0.2452 0.0314 0.0030 0.0267 -0.1688 0.2772 -0.0026 0.0060 0.4197 -0.0750 -0.0000 -0.0000 -0.0000 -0.0000 0.4913 -0.3962 -0.0000 -0.0000 0.0000 0.0000 0.1399 -0.0715 0.4171 -0.2321 94. (0.00044) RY*( 7) C 3 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0082 0.0155 0.0466 -0.0264 -0.0000 -0.0000 0.8041 0.5902 -0.0016 -0.0423 -0.0000 0.0000 0.0000 0.0000 95. (0.00030) RY*( 8) C 3 s( 7.31%)p 8.73( 63.78%)d 3.96( 28.91%) -0.0000 -0.0036 0.1745 0.2040 -0.0313 -0.0247 -0.0680 -0.7198 -0.2641 -0.0031 0.0743 0.1971 -0.0146 -0.0000 -0.0000 -0.0000 -0.0000 -0.4261 -0.2363 -0.0000 -0.0000 0.0000 0.0000 -0.1073 0.1827 -0.0816 0.0130 96. (0.00020) RY*( 9) C 3 s( 40.89%)p 0.66( 27.08%)d 0.78( 32.03%) -0.0000 0.0036 0.6323 -0.0907 -0.0283 0.0026 0.0167 0.2973 0.0815 -0.0224 0.1828 0.3323 0.1765 0.0000 0.0000 0.0000 0.0000 0.0667 0.0329 0.0000 0.0000 -0.0000 -0.0000 -0.4916 0.2686 -0.0173 0.0254 97. (0.00018) RY*(10) C 3 s( 3.96%)p 4.94( 19.57%)d19.31( 76.47%) -0.0000 0.0362 0.1622 0.0023 0.1095 -0.0083 0.0088 0.0154 -0.0805 -0.0178 0.0178 -0.4331 -0.0256 -0.0000 -0.0000 -0.0000 -0.0000 -0.2714 0.0584 -0.0000 -0.0000 0.0000 0.0000 -0.1986 -0.0520 0.7515 -0.2841 98. (0.00015) RY*(11) C 3 s( 0.00%)p 1.00( 30.24%)d 2.31( 69.76%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0090 -0.3816 0.3432 -0.1973 -0.0000 -0.0000 0.0248 -0.0866 0.7251 -0.4046 0.0000 -0.0000 -0.0000 -0.0000 99. (0.00010) RY*(12) C 3 s( 0.00%)p 1.00( 46.52%)d 1.15( 53.48%) 100. (0.00009) RY*(13) C 3 s( 3.01%)p23.16( 69.73%)d 9.05( 27.25%) 101. (0.00005) RY*(14) C 3 s( 0.00%)p 1.00( 31.50%)d 2.17( 68.50%) 102. (0.00005) RY*(15) C 3 s( 14.26%)p 0.99( 14.16%)d 5.02( 71.58%) 103. (0.00005) RY*(16) C 3 s( 46.65%)p 0.88( 41.24%)d 0.26( 12.11%) 104. (0.00002) RY*(17) C 3 s( 12.83%)p 1.69( 21.71%)d 5.10( 65.46%) 105. (0.00001) RY*(18) C 3 s( 26.81%)p 1.84( 49.24%)d 0.89( 23.95%) 106. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 96.50%)d 0.04( 3.50%) 107. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 4.98%)d19.08( 95.02%) 108. (0.00001) RY*(21) C 3 s( 82.80%)p 0.06( 5.27%)d 0.14( 11.93%) 109. (0.00000) RY*(22) C 3 s( 2.38%)p 0.20( 0.48%)d40.87( 97.15%) 110. (0.00696) RY*( 1) C 4 s( 0.24%)p99.99( 93.64%)d26.05( 6.13%) 0.0000 -0.0040 0.0441 0.0176 0.0088 0.0254 -0.6357 0.0445 -0.0341 0.0007 -0.7270 -0.0011 0.0045 0.0000 -0.0000 -0.0000 -0.0000 0.0143 -0.1366 0.0000 0.0000 -0.0000 -0.0000 0.1159 -0.1460 0.0809 -0.0333 111. (0.00573) RY*( 2) C 4 s( 0.80%)p99.99( 92.79%)d 7.98( 6.41%) -0.0000 -0.0014 0.0868 -0.0197 -0.0105 -0.0026 -0.7120 -0.0045 -0.0118 0.0227 0.6441 0.0346 -0.0643 0.0000 0.0000 0.0000 0.0000 0.1646 -0.1525 -0.0000 -0.0000 0.0000 0.0000 -0.0901 0.0394 0.0630 -0.0094 112. (0.00105) RY*( 3) C 4 s( 37.69%)p 0.17( 6.30%)d 1.49( 56.01%) -0.0000 -0.0001 0.6109 -0.0594 0.0125 -0.0160 0.2216 -0.0710 -0.0804 -0.0068 -0.0230 0.0231 0.0329 0.0000 0.0000 0.0000 0.0000 0.6435 -0.2290 -0.0000 -0.0000 0.0000 0.0000 0.1764 -0.2390 0.0559 0.0462 113. (0.00073) RY*( 4) C 4 s( 0.00%)p 1.00( 76.74%)d 0.30( 23.26%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0055 0.8673 -0.0277 0.1204 -0.0000 -0.0000 0.1337 -0.2021 0.4105 -0.0731 0.0000 0.0000 0.0000 -0.0000 114. (0.00069) RY*( 5) C 4 s( 10.59%)p 1.10( 11.67%)d 7.34( 77.74%) 0.0000 0.0105 0.3191 0.0630 0.0045 0.0033 0.0201 0.0119 -0.1083 -0.0034 -0.1460 -0.1646 0.2366 -0.0000 0.0000 0.0000 0.0000 -0.0200 -0.0495 -0.0000 -0.0000 0.0000 0.0000 -0.7865 0.3303 0.2058 -0.0669 115. (0.00057) RY*( 6) C 4 s( 26.38%)p 1.03( 27.30%)d 1.76( 46.32%) 0.0000 0.0136 0.5118 0.0356 -0.0192 -0.0066 -0.0439 -0.2702 0.1839 0.0071 0.0432 0.3714 -0.1560 0.0000 0.0000 0.0000 0.0000 -0.4526 0.3710 -0.0000 -0.0000 0.0000 0.0000 0.0019 -0.2428 0.2396 -0.0661 116. (0.00049) RY*( 7) C 4 s( 0.00%)p 1.00( 4.45%)d21.45( 95.55%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0076 0.2027 -0.0539 0.0219 0.0000 0.0000 0.5996 0.2174 -0.6032 -0.4300 -0.0000 -0.0000 -0.0000 0.0000 117. (0.00041) RY*( 8) C 4 s( 17.25%)p 2.89( 49.84%)d 1.91( 32.92%) 0.0000 -0.0021 0.4101 -0.0627 -0.0178 0.0050 -0.0381 0.1032 0.1494 -0.0112 0.0708 -0.6742 0.0650 0.0000 -0.0000 -0.0000 -0.0000 -0.3878 -0.1201 0.0000 0.0000 -0.0000 -0.0000 0.3267 0.1633 -0.1714 0.0394 118. (0.00026) RY*( 9) C 4 s( 0.00%)p 1.00( 8.65%)d10.55( 91.35%) 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 -0.0038 -0.1001 0.2642 0.0819 -0.0000 -0.0000 0.6545 -0.0676 0.0812 0.6884 0.0000 0.0000 0.0000 -0.0000 119. (0.00016) RY*(10) C 4 s( 0.00%)p 1.00( 7.03%)d13.23( 92.97%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0015 -0.1822 0.1901 -0.0307 -0.0000 -0.0000 0.2218 0.6508 0.5991 -0.3134 -0.0000 -0.0000 -0.0000 0.0000 120. (0.00017) RY*(11) C 4 s( 6.54%)p 4.57( 29.91%)d 9.71( 63.55%) -0.0000 -0.0203 0.1033 0.2066 -0.1081 0.0124 -0.0120 0.1197 0.3734 0.0099 -0.0032 0.2940 0.2418 0.0000 0.0000 0.0000 0.0000 -0.1093 -0.2979 -0.0000 -0.0000 0.0000 0.0000 -0.2292 -0.2194 -0.6538 0.0813 121. (0.00010) RY*(12) C 4 s( 22.23%)p 0.54( 12.08%)d 2.96( 65.69%) -0.0000 -0.0071 0.1120 0.4526 0.0692 -0.0126 -0.1119 -0.1162 0.0839 -0.0097 -0.0528 0.1555 0.2461 0.0000 0.0000 0.0000 0.0000 0.2446 0.4010 -0.0000 -0.0000 0.0000 0.0000 0.2808 0.5705 -0.1774 -0.0233 122. (0.00008) RY*(13) C 4 s( 13.03%)p 4.85( 63.22%)d 1.82( 23.75%) 123. (0.00007) RY*(14) C 4 s( 7.89%)p 6.98( 55.04%)d 4.70( 37.07%) 124. (0.00004) RY*(15) C 4 s( 14.37%)p 3.60( 51.70%)d 2.36( 33.93%) 125. (0.00004) RY*(16) C 4 s( 41.60%)p 0.58( 24.27%)d 0.82( 34.13%) 126. (0.00003) RY*(17) C 4 s( 0.00%)p 1.00( 29.35%)d 2.41( 70.65%) 127. (0.00002) RY*(18) C 4 s( 2.32%)p32.50( 75.36%)d 9.63( 22.33%) 128. (0.00000) RY*(19) C 4 s( 93.22%)p 0.06( 5.72%)d 0.01( 1.06%) 129. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 90.42%)d 0.11( 9.58%) 130. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 83.36%)d 0.20( 16.64%) 131. (0.00000) RY*(22) C 4 s( 5.97%)p 0.22( 1.30%)d15.54( 92.73%) 132. (0.00664) RY*( 1) C 5 s( 1.18%)p77.70( 91.52%)d 6.20( 7.31%) 0.0000 -0.0197 0.1051 -0.0101 0.0153 0.0229 -0.8750 0.0159 -0.0177 -0.0139 0.3821 -0.0462 0.0063 -0.0000 -0.0000 -0.0000 -0.0000 -0.0713 0.2379 0.0000 0.0000 -0.0000 0.0000 -0.0013 -0.1018 0.0306 -0.0089 133. (0.00254) RY*( 2) C 5 s( 0.78%)p99.99( 94.91%)d 5.55( 4.31%) -0.0000 0.0096 0.0862 0.0155 -0.0026 -0.0259 -0.4122 -0.0246 0.0774 -0.0254 -0.8634 0.1348 0.0868 -0.0000 -0.0000 -0.0000 -0.0000 0.0816 -0.0411 0.0000 0.0000 -0.0000 0.0000 -0.0826 0.1258 -0.0998 0.0468 134. (0.00099) RY*( 3) C 5 s( 45.35%)p 0.13( 5.75%)d 1.08( 48.89%) -0.0000 0.0045 0.6625 -0.1180 0.0252 -0.0092 0.0287 -0.0380 -0.0194 0.0055 0.1780 0.0712 -0.1342 -0.0000 -0.0000 -0.0000 -0.0000 0.3735 -0.2269 0.0000 0.0000 -0.0000 0.0000 -0.4596 0.2932 0.0074 -0.0258 135. (0.00079) RY*( 4) C 5 s( 0.00%)p 1.00( 74.15%)d 0.35( 25.85%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0053 0.8177 0.2476 0.1075 0.0000 0.0000 0.3709 -0.2290 -0.2518 -0.0717 -0.0000 -0.0000 -0.0000 -0.0000 136. (0.00069) RY*( 5) C 5 s( 3.94%)p 9.33( 36.78%)d15.03( 59.27%) -0.0000 0.0012 0.1844 0.0737 -0.0027 -0.0031 -0.0361 -0.2865 0.2573 -0.0016 -0.0020 -0.3580 0.3001 -0.0000 -0.0000 -0.0000 -0.0000 0.4385 -0.3028 0.0000 0.0000 -0.0000 0.0000 0.3452 -0.4335 0.0201 -0.0372 137. (0.00039) RY*( 6) C 5 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0118 0.0045 0.0114 0.0748 0.0000 0.0000 0.5732 0.2611 0.4956 0.5931 0.0000 0.0000 0.0000 0.0000 138. (0.00030) RY*( 7) C 5 s( 24.60%)p 0.88( 21.75%)d 2.18( 53.65%) -0.0000 0.0054 0.4954 -0.0216 -0.0040 -0.0313 0.1541 -0.2631 0.0403 -0.0077 -0.1562 -0.3122 0.0088 -0.0000 -0.0000 -0.0000 -0.0000 -0.6109 0.2603 0.0000 0.0000 -0.0000 0.0000 -0.1560 -0.2662 0.0181 -0.0009 139. (0.00016) RY*( 8) C 5 s( 15.82%)p 4.73( 74.76%)d 0.60( 9.42%) -0.0000 -0.0002 0.2602 0.2948 0.0597 -0.0001 0.0916 0.7731 0.2991 0.0100 -0.0363 -0.1284 0.1850 -0.0000 -0.0000 -0.0000 -0.0000 0.0572 0.2460 0.0000 0.0000 -0.0000 0.0000 0.0960 0.0300 0.0800 -0.1179 140. (0.00015) RY*( 9) C 5 s( 15.14%)p 1.73( 26.16%)d 3.88( 58.71%) 0.0000 -0.0268 -0.1674 0.3438 -0.0665 0.0109 -0.0008 0.0299 -0.0217 -0.0169 0.0049 -0.4125 -0.2993 -0.0000 -0.0000 -0.0000 -0.0000 0.1803 0.1086 0.0000 0.0000 -0.0000 0.0000 -0.2914 -0.0834 -0.6433 0.1924 141. (0.00009) RY*(10) C 5 s( 0.00%)p 1.00( 55.90%)d 0.79( 44.10%) 142. (0.00008) RY*(11) C 5 s( 19.23%)p 1.86( 35.68%)d 2.34( 45.08%) 143. (0.00005) RY*(12) C 5 s( 18.68%)p 1.93( 36.06%)d 2.42( 45.26%) 144. (0.00004) RY*(13) C 5 s( 0.00%)p 1.00( 39.11%)d 1.56( 60.89%) 145. (0.00002) RY*(14) C 5 s( 19.31%)p 1.08( 20.95%)d 3.09( 59.74%) 146. (0.00002) RY*(15) C 5 s( 6.55%)p 2.21( 14.50%)d12.04( 78.94%) 147. (0.00001) RY*(16) C 5 s( 21.75%)p 2.51( 54.61%)d 1.09( 23.64%) 148. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 94.39%)d 0.06( 5.61%) 149. (0.00001) RY*(18) C 5 s( 12.93%)p 5.95( 76.96%)d 0.78( 10.11%) 150. (0.00000) RY*(19) C 5 s( 84.83%)p 0.10( 8.08%)d 0.08( 7.09%) 151. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 26.02%)d 2.84( 73.98%) 152. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 9.90%)d 9.10( 90.10%) 153. (0.00000) RY*(22) C 5 s( 10.04%)p 0.17( 1.67%)d 8.79( 88.29%) 154. (0.00605) RY*( 1) C 6 s( 0.10%)p99.99( 86.85%)d99.99( 13.05%) -0.0000 0.0212 -0.0117 -0.0209 0.0005 0.0008 -0.0328 0.0083 -0.0001 0.0322 -0.9283 0.0599 -0.0322 -0.0000 -0.0000 -0.0000 -0.0000 -0.0018 0.0224 -0.0000 -0.0000 -0.0000 -0.0000 0.1503 -0.3156 -0.0816 0.0338 155. (0.00212) RY*( 2) C 6 s( 0.13%)p99.99( 99.83%)d 0.30( 0.04%) 0.0000 0.0007 0.0353 0.0053 0.0081 0.0465 0.9670 -0.1108 -0.2180 -0.0017 -0.0315 0.0026 0.0121 -0.0000 -0.0000 -0.0000 -0.0000 0.0101 -0.0077 -0.0000 -0.0000 -0.0000 -0.0000 0.0121 -0.0089 0.0018 -0.0038 156. (0.00068) RY*( 3) C 6 s( 0.00%)p 1.00( 76.55%)d 0.31( 23.45%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0078 0.8521 0.1520 0.1276 -0.0000 0.0000 -0.0611 0.0009 -0.4552 0.1537 0.0000 -0.0000 0.0000 -0.0000 157. (0.00062) RY*( 4) C 6 s( 11.59%)p 3.92( 45.39%)d 3.71( 43.02%) -0.0000 0.0029 0.3385 -0.0355 -0.0087 -0.0066 -0.0110 -0.6024 0.2750 0.0067 0.0661 0.0266 -0.1001 0.0000 0.0000 0.0000 0.0000 -0.2990 0.5508 0.0000 0.0000 0.0000 0.0000 0.1583 -0.1004 0.0412 -0.0236 158. (0.00057) RY*( 5) C 6 s( 45.51%)p 0.33( 14.94%)d 0.87( 39.54%) -0.0000 0.0043 0.6569 -0.1515 -0.0260 0.0020 -0.0265 0.2829 -0.1394 0.0086 0.1801 0.0039 -0.1295 -0.0000 -0.0000 -0.0000 -0.0000 0.0900 -0.2325 -0.0000 -0.0000 -0.0000 -0.0000 0.4694 -0.3299 0.0576 -0.0278 159. (0.00032) RY*( 6) C 6 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0056 0.0237 -0.0125 0.0163 -0.0000 0.0000 0.8102 0.5813 -0.0673 -0.0133 0.0000 -0.0000 0.0000 -0.0000 160. (0.00017) RY*( 7) C 6 s( 35.86%)p 0.52( 18.64%)d 1.27( 45.50%) -0.0000 -0.0135 0.4967 0.3338 -0.0173 0.0021 -0.0429 0.0300 -0.1500 0.0098 -0.1768 -0.2786 -0.2285 -0.0000 0.0000 0.0000 0.0000 -0.0853 -0.0336 0.0000 0.0000 0.0000 0.0000 -0.2827 0.4364 -0.3872 0.1622 161. (0.00012) RY*( 8) C 6 s( 43.52%)p 0.07( 3.00%)d 1.23( 53.49%) 0.0000 -0.0054 -0.2944 0.5893 -0.0347 -0.0028 0.0097 -0.0345 0.0447 -0.0230 0.0575 -0.1127 -0.1008 0.0000 0.0000 0.0000 0.0000 0.0279 -0.0104 0.0000 0.0000 0.0000 0.0000 0.6939 0.1476 -0.1550 -0.0818 162. (0.00009) RY*( 9) C 6 s( 9.33%)p 1.67( 15.53%)d 8.06( 75.14%) 163. (0.00007) RY*(10) C 6 s( 0.00%)p 1.00( 27.83%)d 2.59( 72.17%) 164. (0.00004) RY*(11) C 6 s( 1.62%)p 8.03( 13.01%)d52.73( 85.37%) 165. (0.00004) RY*(12) C 6 s( 3.09%)p30.20( 93.25%)d 1.19( 3.67%) 166. (0.00003) RY*(13) C 6 s( 0.00%)p 1.00( 8.06%)d11.41( 91.94%) 167. (0.00001) RY*(14) C 6 s( 0.17%)p99.99( 45.92%)d99.99( 53.91%) 168. (0.00001) RY*(15) C 6 s( 3.29%)p24.51( 80.65%)d 4.88( 16.05%) 169. (0.00001) RY*(16) C 6 s( 10.01%)p 7.40( 74.03%)d 1.59( 15.96%) 170. (0.00001) RY*(17) C 6 s( 37.02%)p 0.13( 4.85%)d 1.57( 58.13%) 171. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 1.24%)d79.95( 98.76%) 172. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 93.58%)d 0.07( 6.42%) 173. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 174. (0.00000) RY*(21) C 6 s( 95.13%)p 0.03( 3.06%)d 0.02( 1.81%) 175. (0.00000) RY*(22) C 6 s( 3.75%)p 0.32( 1.19%)d25.34( 95.06%) 176. (0.00042) RY*( 1) H 7 s( 98.04%)p 0.02( 1.96%) 0.0033 0.9900 0.0151 -0.0243 -0.1379 0.0000 177. (0.00020) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 178. (0.00017) RY*( 3) H 7 s( 94.42%)p 0.06( 5.58%) 0.0038 -0.0481 0.9705 -0.0178 -0.2356 0.0000 179. (0.00005) RY*( 4) H 7 s( 0.28%)p99.99( 99.72%) 180. (0.00004) RY*( 5) H 7 s( 7.30%)p12.70( 92.70%) 181. (0.00073) RY*( 1) H 8 s( 97.78%)p 0.02( 2.22%) -0.0024 0.9888 -0.0039 -0.1127 -0.0974 0.0000 182. (0.00019) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 183. (0.00017) RY*( 3) H 8 s( 83.65%)p 0.20( 16.35%) 0.0078 0.0232 0.9143 0.3488 -0.2047 0.0000 184. (0.00006) RY*( 4) H 8 s( 4.40%)p21.73( 95.60%) 185. (0.00004) RY*( 5) H 8 s( 14.22%)p 6.03( 85.78%) 186. (0.01798) RY*( 1) C 9 s( 4.46%)p21.39( 95.46%)d 0.02( 0.08%) -0.0000 0.0273 0.2088 -0.0136 -0.0107 0.0387 0.7251 -0.0456 0.0049 -0.0361 -0.6498 0.0313 0.0255 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0010 -0.0053 -0.0017 187. (0.00640) RY*( 2) C 9 s( 5.84%)p12.21( 71.27%)d 3.92( 22.90%) -0.0000 0.0356 0.2114 0.1056 -0.0355 0.0251 0.5280 0.1016 -0.0759 0.0265 0.6336 0.1128 -0.0468 0.0000 0.0000 0.0000 0.0000 0.2317 -0.0473 0.0000 0.0000 0.0000 0.0000 0.3919 -0.0622 0.0898 0.0868 188. (0.00230) RY*( 3) C 9 s( 34.61%)p 0.65( 22.59%)d 1.24( 42.80%) -0.0000 0.0101 0.5680 -0.1516 -0.0202 0.0027 0.0918 -0.2343 0.0233 -0.0117 0.3205 -0.2429 0.0144 -0.0000 -0.0000 -0.0000 -0.0000 -0.4224 0.0062 -0.0000 -0.0000 -0.0000 -0.0000 -0.4833 0.0671 -0.1055 -0.0179 189. (0.00218) RY*( 4) C 9 s( 0.00%)p 1.00( 5.26%)d17.99( 94.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0343 0.0369 0.1636 -0.1528 0.0000 0.0000 -0.5886 -0.1001 0.7626 0.0964 0.0000 0.0000 0.0000 0.0000 190. (0.00105) RY*( 5) C 9 s( 0.00%)p 1.00( 15.63%)d 5.40( 84.37%) 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 -0.0251 0.3701 -0.0691 0.1178 0.0000 0.0000 0.6568 0.2827 0.5401 0.2019 0.0000 0.0000 0.0000 0.0000 191. (0.00080) RY*( 6) C 9 s( 1.95%)p13.48( 26.25%)d36.85( 71.80%) 0.0000 -0.0102 0.1342 -0.0252 0.0273 -0.0174 -0.1238 -0.3496 0.1580 0.0231 -0.0853 0.2579 -0.1595 0.0000 0.0000 0.0000 0.0000 -0.5636 0.0644 0.0000 0.0000 0.0000 0.0000 0.6240 -0.0493 -0.0426 -0.0503 192. (0.00074) RY*( 7) C 9 s( 42.43%)p 0.98( 41.72%)d 0.37( 15.86%) 0.0000 -0.0185 0.6483 -0.0503 0.0330 0.0307 -0.3520 0.2543 -0.1386 0.0108 -0.2060 0.2811 -0.2947 0.0000 0.0000 0.0000 0.0000 0.2660 -0.0072 0.0000 0.0000 0.0000 0.0000 0.0194 0.0289 0.1621 0.2455 193. (0.00026) RY*( 8) C 9 s( 14.95%)p 2.36( 35.27%)d 3.33( 49.78%) 0.0000 -0.0054 0.3091 -0.2115 -0.0958 0.0074 -0.1228 0.2162 0.2563 0.0063 -0.0453 -0.1538 0.4465 -0.0000 -0.0000 -0.0000 -0.0000 0.2376 0.1020 -0.0000 -0.0000 -0.0000 -0.0000 0.2757 0.0258 -0.3822 -0.4564 194. (0.00014) RY*( 9) C 9 s( 12.56%)p 4.64( 58.28%)d 2.32( 29.16%) 0.0000 -0.0025 0.1245 0.1821 0.2773 0.0035 -0.0873 0.1317 -0.3584 0.0109 -0.0939 -0.4583 0.4587 0.0000 0.0000 0.0000 0.0000 -0.2043 0.0845 0.0000 0.0000 0.0000 0.0000 0.2391 -0.2043 0.2973 0.2356 195. (0.00004) RY*(10) C 9 s( 68.45%)p 0.02( 1.21%)d 0.44( 30.35%) 196. (0.00002) RY*(11) C 9 s( 2.58%)p23.84( 61.62%)d13.85( 35.80%) 197. (0.00003) RY*(12) C 9 s( 0.00%)p 1.00( 83.36%)d 0.20( 16.64%) 198. (0.00001) RY*(13) C 9 s( 66.76%)p 0.04( 2.95%)d 0.45( 30.28%) 199. (0.00001) RY*(14) C 9 s( 6.81%)p 1.41( 9.63%)d12.26( 83.56%) 200. (0.00001) RY*(15) C 9 s( 0.43%)p99.99( 94.08%)d12.70( 5.48%) 201. (0.00001) RY*(16) C 9 s( 13.55%)p 5.10( 69.08%)d 1.28( 17.37%) 202. (0.00000) RY*(17) C 9 s( 0.00%)p 1.00( 96.83%)d 0.03( 3.17%) 203. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 204. (0.00000) RY*(19) C 9 s( 0.00%)p 1.00( 98.16%)d 0.02( 1.84%) 205. (0.00001) RY*(20) C 9 s( 12.40%)p 0.28( 3.51%)d 6.78( 84.08%) 206. (0.00000) RY*(21) C 9 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 207. (0.00000) RY*(22) C 9 s( 12.37%)p 0.58( 7.19%)d 6.51( 80.44%) 208. (0.00188) RY*( 1) O 10 s( 8.54%)p10.16( 86.72%)d 0.56( 4.74%) -0.0000 0.0065 0.2920 0.0090 -0.0025 -0.0024 0.8777 0.1439 -0.0348 -0.0086 0.2345 0.0473 -0.1330 0.0000 0.0000 0.0000 0.0000 0.0135 0.1209 0.0000 0.0000 0.0000 0.0000 0.1656 -0.0630 -0.0199 -0.0288 209. (0.00085) RY*( 2) O 10 s( 0.00%)p 1.00( 92.37%)d 0.08( 7.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 0.9427 -0.1734 0.0699 0.0000 0.0000 -0.1985 0.0500 0.0464 0.1797 0.0000 0.0000 0.0000 0.0000 210. (0.00077) RY*( 3) O 10 s( 10.94%)p 3.68( 40.32%)d 4.45( 48.73%) -0.0000 0.0158 0.3295 0.0239 0.0027 -0.0116 -0.3254 0.0789 -0.0070 0.0056 0.4879 -0.1862 -0.1348 0.0000 0.0000 0.0000 0.0000 -0.5891 0.0088 0.0000 0.0000 0.0000 0.0000 0.3291 -0.1238 0.1241 -0.0345 211. (0.00024) RY*( 4) O 10 s( 3.63%)p16.88( 61.20%)d 9.70( 35.18%) 0.0000 -0.0105 0.1548 -0.1100 -0.0094 0.0261 -0.0652 -0.3536 0.0661 0.0347 0.6620 0.1679 0.0999 -0.0000 -0.0000 -0.0000 -0.0000 0.1978 -0.0457 -0.0000 -0.0000 -0.0000 -0.0000 -0.4822 0.0726 -0.2657 0.0465 212. (0.00018) RY*( 5) O 10 s( 0.00%)p 1.00( 5.11%)d18.59( 94.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 0.1568 -0.1451 0.0689 0.0000 0.0000 0.9357 -0.2010 0.1734 0.0543 0.0000 0.0000 0.0000 0.0000 213. (0.00012) RY*( 6) O 10 s( 27.50%)p 0.80( 22.10%)d 1.83( 50.40%) -0.0000 -0.0102 0.5201 -0.0663 0.0043 -0.0231 -0.2145 -0.2145 0.0702 -0.0422 -0.1497 0.2301 -0.2154 0.0000 0.0000 0.0000 0.0000 0.4694 -0.1873 0.0000 0.0000 0.0000 0.0000 0.4831 0.0031 -0.1222 0.0133 214. (0.00007) RY*( 7) O 10 s( 12.86%)p 4.72( 60.70%)d 2.06( 26.44%) 215. (0.00002) RY*( 8) O 10 s( 26.80%)p 1.86( 49.90%)d 0.87( 23.30%) 216. (0.00002) RY*( 9) O 10 s( 0.00%)p 1.00( 79.19%)d 0.26( 20.81%) 217. (0.00002) RY*(10) O 10 s( 3.82%)p 4.40( 16.82%)d20.77( 79.36%) 218. (0.00000) RY*(11) O 10 s( 1.06%)p79.61( 84.15%)d14.00( 14.80%) 219. (0.00000) RY*(12) O 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 220. (0.00000) RY*(13) O 10 s( 87.04%)p 0.06( 5.54%)d 0.09( 7.42%) 221. (0.00000) RY*(14) O 10 s( 1.07%)p11.56( 12.38%)d80.81( 86.55%) 222. (0.00000) RY*(15) O 10 s( 0.02%)p99.99( 84.49%)d99.99( 15.49%) 223. (0.00000) RY*(16) O 10 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 224. (0.00000) RY*(17) O 10 s( 0.00%)p 1.00( 17.94%)d 4.57( 82.06%) 225. (0.00000) RY*(18) O 10 s( 0.00%)p 1.00( 5.08%)d18.69( 94.92%) 226. (0.00001) RY*(19) O 10 s( 16.41%)p 4.49( 73.69%)d 0.60( 9.90%) 227. (0.00000) RY*(20) O 10 s( 0.11%)p21.08( 2.33%)d99.99( 97.56%) 228. (0.00000) RY*(21) O 10 s( 99.83%)p 0.00( 0.09%)d 0.00( 0.08%) 229. (0.00000) RY*(22) O 10 s( 0.46%)p 0.60( 0.27%)d99.99( 99.27%) 230. (0.00140) RY*( 1) H 11 s( 90.00%)p 0.11( 10.00%) -0.0087 0.9486 0.0128 -0.1570 -0.2744 0.0000 231. (0.00060) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 232. (0.00052) RY*( 3) H 11 s( 73.92%)p 0.35( 26.08%) 0.0056 -0.1011 0.8538 0.2433 -0.4490 0.0000 233. (0.00026) RY*( 4) H 11 s( 29.22%)p 2.42( 70.78%) -0.0036 0.2172 0.4950 -0.1063 0.8346 0.0000 234. (0.00001) RY*( 5) H 11 s( 6.90%)p13.49( 93.10%) 235. (0.00350) RY*( 1) O 12 s( 17.90%)p 4.40( 78.70%)d 0.19( 3.40%) -0.0000 0.0015 0.4107 -0.1019 -0.0002 -0.0242 0.4279 0.0808 0.0028 -0.0193 0.7720 0.0102 -0.0156 0.0000 0.0000 0.0000 0.0000 -0.0583 0.0829 0.0000 0.0000 0.0000 0.0000 -0.1122 0.1055 0.0030 0.0026 236. (0.00053) RY*( 2) O 12 s( 0.00%)p 1.00( 87.99%)d 0.14( 12.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.9104 -0.2126 0.0771 0.0000 0.0000 -0.2389 0.2307 -0.0446 -0.0883 0.0000 0.0000 0.0000 0.0000 237. (0.00033) RY*( 3) O 12 s( 54.15%)p 0.36( 19.75%)d 0.48( 26.11%) -0.0000 0.0084 0.7314 0.0807 0.0009 -0.0393 -0.1161 0.0910 -0.0756 -0.0060 -0.3915 0.1202 0.0256 -0.0000 -0.0000 -0.0000 -0.0000 0.0732 -0.0201 -0.0000 -0.0000 -0.0000 -0.0000 -0.5006 0.0033 0.0676 -0.0113 238. (0.00022) RY*( 4) O 12 s( 0.00%)p 1.00( 8.97%)d10.15( 91.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.2271 0.1946 -0.0149 0.0000 0.0000 0.4987 -0.1188 0.7809 -0.1943 0.0000 0.0000 0.0000 0.0000 239. (0.00018) RY*( 5) O 12 s( 25.99%)p 1.56( 40.48%)d 1.29( 33.53%) 0.0000 -0.0027 0.2246 0.4570 -0.0230 0.0172 0.3805 0.3748 0.0542 0.0239 -0.1862 -0.2815 0.0432 0.0000 0.0000 0.0000 0.0000 0.2435 -0.0277 0.0000 0.0000 0.0000 0.0000 0.4742 -0.1986 -0.0894 0.0541 240. (0.00016) RY*( 6) O 12 s( 5.82%)p10.51( 61.11%)d 5.69( 33.08%) 0.0000 0.0146 0.2145 -0.1092 0.0058 -0.0267 -0.6555 -0.0147 0.0008 0.0377 0.3314 -0.2540 0.0687 -0.0000 -0.0000 -0.0000 -0.0000 0.4963 -0.0251 -0.0000 -0.0000 -0.0000 -0.0000 0.2188 -0.1380 0.1246 0.0362 241. (0.00014) RY*( 7) O 12 s( 22.46%)p 1.94( 43.47%)d 1.52( 34.07%) 0.0000 0.0124 -0.2926 0.3722 0.0179 -0.0292 0.0811 0.0694 -0.3294 0.0244 0.1738 0.5113 0.1474 0.0000 0.0000 0.0000 0.0000 0.5110 -0.0949 0.0000 0.0000 0.0000 0.0000 -0.2471 -0.0841 0.0231 0.0438 242. (0.00007) RY*( 8) O 12 s( 10.08%)p 4.52( 45.52%)d 4.40( 44.40%) 243. (0.00004) RY*( 9) O 12 s( 3.57%)p14.11( 50.42%)d12.87( 46.00%) 244. (0.00002) RY*(10) O 12 s( 0.00%)p 1.00( 90.10%)d 0.11( 9.90%) 245. (0.00001) RY*(11) O 12 s( 7.27%)p 7.58( 55.08%)d 5.18( 37.65%) 246. (0.00000) RY*(12) O 12 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 247. (0.00000) RY*(13) O 12 s( 0.66%)p99.99( 95.70%)d 5.49( 3.64%) 248. (0.00000) RY*(14) O 12 s( 0.20%)p10.45( 2.13%)d99.99( 97.67%) 249. (0.00000) RY*(15) O 12 s( 0.00%)p 1.00( 3.82%)d25.21( 96.18%) 250. (0.00000) RY*(16) O 12 s( 0.00%)p 1.00( 8.14%)d11.29( 91.86%) 251. (0.00000) RY*(17) O 12 s( 50.98%)p 0.46( 23.34%)d 0.50( 25.69%) 252. (0.00000) RY*(18) O 12 s( 0.00%)p 1.00( 1.59%)d61.75( 98.41%) 253. (0.00000) RY*(19) O 12 s( 0.90%)p90.32( 81.13%)d20.01( 17.98%) 254. (0.00000) RY*(20) O 12 s( 0.05%)p52.05( 2.84%)d99.99( 97.10%) 255. (0.00000) RY*(21) O 12 s( 99.91%)p 0.00( 0.08%)d 0.00( 0.02%) 256. (0.00000) RY*(22) O 12 s( 0.06%)p19.96( 1.21%)d99.99( 98.73%) 257. (0.00133) RY*( 1) H 13 s( 99.99%)p 0.00( 0.01%) -0.0020 0.9999 0.0007 0.0096 -0.0071 0.0000 258. (0.00018) RY*( 2) H 13 s( 88.09%)p 0.14( 11.91%) 0.0053 -0.0002 0.9385 0.1774 0.2960 0.0000 259. (0.00017) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 260. (0.00005) RY*( 4) H 13 s( 8.47%)p10.81( 91.53%) 261. (0.00005) RY*( 5) H 13 s( 3.50%)p27.57( 96.50%) 262. (0.01702) RY*( 1) N 14 s( 0.00%)p 1.00( 98.25%)d 0.02( 1.75%) -0.0000 -0.0002 0.0013 -0.0006 0.0001 0.0290 0.5294 0.0287 -0.0072 0.0461 0.8341 0.0502 -0.0105 0.0000 0.0000 0.0000 0.0000 0.0603 -0.0012 0.0000 0.0000 0.0000 0.0000 0.1176 -0.0015 -0.0024 0.0009 263. (0.00960) RY*( 2) N 14 s( 6.52%)p 9.31( 60.71%)d 5.03( 32.77%) -0.0000 0.0476 0.1501 0.2009 -0.0072 -0.0344 -0.6210 0.2091 0.0377 0.0217 0.3974 -0.1270 -0.0250 -0.0000 -0.0000 -0.0000 -0.0000 -0.4974 -0.0381 -0.0000 -0.0000 -0.0000 -0.0000 0.2373 0.0179 0.1351 -0.0633 264. (0.00679) RY*( 3) N 14 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0441 0.0279 -0.0014 0.0057 0.0000 0.0000 0.4948 -0.0118 0.8670 -0.0217 0.0000 0.0000 0.0000 0.0000 265. (0.00354) RY*( 4) N 14 s( 21.43%)p 1.62( 34.62%)d 2.05( 43.95%) -0.0000 0.0359 0.4521 -0.0864 -0.0347 -0.0065 -0.4447 -0.2250 0.0166 0.0041 0.2779 0.1420 -0.0112 0.0000 0.0000 0.0000 0.0000 0.5587 -0.0067 0.0000 0.0000 0.0000 0.0000 -0.2717 0.0051 -0.2282 0.0370 266. (0.00318) RY*( 5) N 14 s( 0.00%)p 1.00( 2.32%)d42.12( 97.68%) -0.0000 0.0004 0.0006 0.0042 -0.0000 0.0135 -0.0715 -0.0439 0.0010 0.0213 -0.1073 -0.0633 0.0037 0.0000 0.0000 0.0000 0.0000 0.4265 -0.0275 0.0000 0.0000 0.0000 0.0000 0.8894 -0.0563 -0.0030 0.0006 267. (0.00132) RY*( 6) N 14 s( 0.00%)p 1.00( 34.24%)d 1.92( 65.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0315 -0.5704 0.0588 -0.1126 0.0000 0.0000 0.7124 -0.0295 -0.3858 0.0181 0.0000 0.0000 0.0000 0.0000 268. (0.00050) RY*( 7) N 14 s( 16.45%)p 0.68( 11.23%)d 4.40( 72.32%) -0.0000 -0.0238 0.3409 -0.2057 -0.0738 -0.0188 0.1391 0.2259 -0.0646 0.0117 -0.0873 -0.1653 0.0476 -0.0000 -0.0000 -0.0000 -0.0000 -0.2760 0.1012 -0.0000 -0.0000 -0.0000 -0.0000 0.1289 -0.0724 -0.7405 0.2580 269. (0.00017) RY*( 8) N 14 s( 59.32%)p 0.26( 15.49%)d 0.42( 25.19%) -0.0000 -0.0125 0.7559 0.1386 0.0493 -0.0339 0.2738 0.0855 -0.1815 0.0233 -0.1783 -0.0111 0.0783 0.0000 0.0000 0.0000 0.0000 -0.0394 0.2017 0.0000 0.0000 0.0000 0.0000 0.0371 0.1242 0.4079 -0.1627 270. (0.00015) RY*( 9) N 14 s( 1.50%)p18.33( 27.46%)d47.40( 71.04%) 0.0000 -0.0019 0.1213 0.0120 0.0112 -0.0115 0.0344 0.2331 0.1504 -0.0059 -0.0396 0.3009 0.3229 -0.0000 -0.0000 -0.0000 -0.0000 -0.0029 -0.3482 -0.0000 -0.0000 -0.0000 -0.0000 -0.0277 -0.7615 0.0847 -0.0364 271. (0.00009) RY*(10) N 14 s( 0.60%)p99.99( 75.45%)d39.64( 23.95%) 272. (0.00004) RY*(11) N 14 s( 30.90%)p 1.37( 42.27%)d 0.87( 26.82%) 273. (0.00003) RY*(12) N 14 s( 0.00%)p 1.00( 65.65%)d 0.52( 34.35%) 274. (0.00001) RY*(13) N 14 s( 50.74%)p 0.72( 36.61%)d 0.25( 12.64%) 275. (0.00001) RY*(14) N 14 s( 4.72%)p 1.60( 7.56%)d18.60( 87.72%) 276. (0.00001) RY*(15) N 14 s( 3.79%)p24.13( 91.47%)d 1.25( 4.73%) 277. (0.00000) RY*(16) N 14 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 278. (0.00000) RY*(17) N 14 s( 0.98%)p95.39( 93.96%)d 5.14( 5.06%) 279. (0.00001) RY*(18) N 14 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 280. (0.00000) RY*(19) N 14 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 281. (0.00000) RY*(20) N 14 s( 98.20%)p 0.00( 0.09%)d 0.02( 1.71%) 282. (0.00000) RY*(21) N 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 283. (0.00000) RY*(22) N 14 s( 5.02%)p 0.51( 2.56%)d18.41( 92.42%) 284. (0.00322) RY*( 1) O 15 s( 13.24%)p 6.36( 84.23%)d 0.19( 2.53%) -0.0000 0.0036 0.3635 0.0160 -0.0027 0.0160 -0.4564 -0.0268 -0.0750 -0.0042 0.7892 -0.0523 -0.0433 0.0000 0.0000 0.0000 0.0000 -0.0513 -0.0419 0.0000 0.0000 0.0000 0.0000 0.0785 0.0801 -0.0901 0.0151 285. (0.00160) RY*( 2) O 15 s( 0.00%)p 1.00( 95.41%)d 0.05( 4.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.9614 -0.1696 0.0333 0.0000 0.0000 -0.0858 -0.1292 -0.1360 -0.0576 0.0000 0.0000 0.0000 0.0000 286. (0.00067) RY*( 3) O 15 s( 35.40%)p 1.31( 46.35%)d 0.52( 18.25%) 0.0000 -0.0079 0.4842 0.3456 -0.0020 -0.0030 -0.3819 -0.2222 -0.1654 -0.0221 -0.4231 0.2266 -0.1008 -0.0000 -0.0000 -0.0000 -0.0000 0.2419 0.0204 -0.0000 -0.0000 -0.0000 -0.0000 -0.3421 0.0394 -0.0535 -0.0459 287. (0.00020) RY*( 4) O 15 s( 55.39%)p 0.49( 27.29%)d 0.31( 17.32%) -0.0000 0.0034 0.5538 -0.4967 -0.0193 0.0181 0.3863 0.1653 -0.1761 -0.0065 -0.0287 -0.2414 -0.0766 0.0000 0.0000 0.0000 0.0000 0.3539 -0.1588 0.0000 0.0000 0.0000 0.0000 -0.0416 0.0786 0.1218 -0.0059 288. (0.00015) RY*( 5) O 15 s( 4.38%)p11.51( 50.42%)d10.31( 45.19%) -0.0000 0.0158 0.2056 -0.0313 0.0182 0.0525 0.4636 -0.3639 0.0398 0.0260 0.2078 0.3296 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.4956 0.0892 -0.0000 -0.0000 -0.0000 -0.0000 -0.4325 0.0481 0.0918 -0.0229 289. (0.00011) RY*( 6) O 15 s( 7.69%)p 8.52( 65.51%)d 3.49( 26.80%) -0.0000 0.0036 0.0026 0.2769 -0.0141 0.0115 0.0872 -0.0146 0.0017 -0.0038 -0.0237 -0.7876 -0.1623 -0.0000 -0.0000 -0.0000 -0.0000 -0.1977 0.0281 -0.0000 -0.0000 -0.0000 -0.0000 -0.3626 -0.0461 -0.2877 0.1086 290. (0.00009) RY*( 7) O 15 s( 0.00%)p 1.00( 2.48%)d39.38( 97.52%) 291. (0.00005) RY*( 8) O 15 s( 14.10%)p 2.40( 33.88%)d 3.69( 52.03%) 292. (0.00001) RY*( 9) O 15 s( 9.73%)p 6.16( 59.95%)d 3.12( 30.32%) 293. (0.00002) RY*(10) O 15 s( 0.00%)p 1.00( 94.57%)d 0.06( 5.43%) 294. (0.00001) RY*(11) O 15 s( 5.55%)p 1.94( 10.75%)d15.07( 83.70%) 295. (0.00000) RY*(12) O 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 296. (0.00000) RY*(13) O 15 s( 35.10%)p 1.22( 42.79%)d 0.63( 22.11%) 297. (0.00000) RY*(14) O 15 s( 1.28%)p 0.97( 1.24%)d76.03( 97.48%) 298. (0.00000) RY*(15) O 15 s( 0.00%)p 1.00( 2.71%)d35.86( 97.29%) 299. (0.00000) RY*(16) O 15 s( 0.00%)p 1.00( 4.06%)d23.65( 95.94%) 300. (0.00000) RY*(17) O 15 s( 8.81%)p 9.97( 87.85%)d 0.38( 3.34%) 301. (0.00000) RY*(18) O 15 s( 0.00%)p 1.00( 1.08%)d91.27( 98.92%) 302. (0.00001) RY*(19) O 15 s( 9.10%)p 9.47( 86.21%)d 0.52( 4.70%) 303. (0.00000) RY*(20) O 15 s( 0.26%)p13.18( 3.45%)d99.99( 96.29%) 304. (0.00000) RY*(21) O 15 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.03%) 305. (0.00000) RY*(22) O 15 s( 0.05%)p12.23( 0.67%)d99.99( 99.28%) 306. (0.00322) RY*( 1) O 16 s( 13.47%)p 6.23( 83.95%)d 0.19( 2.58%) -0.0000 0.0035 0.3669 0.0118 -0.0029 0.0107 -0.9081 0.0320 0.0071 -0.0132 0.0634 0.0415 0.0884 -0.0000 -0.0000 -0.0000 -0.0000 -0.0952 -0.0886 -0.0000 -0.0000 -0.0000 -0.0000 -0.0079 -0.0177 -0.0907 0.0154 307. (0.00193) RY*( 2) O 16 s( 0.00%)p 1.00( 95.45%)d 0.05( 4.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0173 0.9621 -0.1663 0.0321 0.0000 0.0000 0.0851 -0.0044 0.1349 0.1415 0.0000 0.0000 0.0000 0.0000 308. (0.00066) RY*( 3) O 16 s( 34.94%)p 1.34( 46.83%)d 0.52( 18.23%) -0.0000 -0.0077 0.4640 0.3660 -0.0017 0.0189 0.2050 -0.3066 0.0212 0.0119 0.5352 0.0897 0.1919 0.0000 0.0000 0.0000 0.0000 0.4161 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0415 -0.0455 -0.0545 -0.0460 309. (0.00018) RY*( 4) O 16 s( 58.64%)p 0.30( 17.86%)d 0.40( 23.50%) -0.0000 0.0019 0.5442 -0.5385 -0.0169 0.0119 0.1849 0.1006 -0.0443 -0.0094 -0.2854 -0.1263 0.1863 -0.0000 -0.0000 -0.0000 -0.0000 0.2165 -0.1685 -0.0000 -0.0000 -0.0000 -0.0000 -0.3434 0.0763 0.1870 -0.0322 310. (0.00015) RY*( 5) O 16 s( 4.18%)p12.89( 53.83%)d10.06( 41.99%) 0.0000 0.0154 0.1977 -0.0454 0.0190 -0.0015 0.0129 -0.5023 0.0095 -0.0576 -0.5077 0.1532 -0.0349 -0.0000 -0.0000 -0.0000 -0.0000 0.0179 0.0157 -0.0000 -0.0000 -0.0000 -0.0000 0.6307 -0.1004 0.1034 -0.0276 311. (0.00010) RY*( 6) O 16 s( 4.61%)p15.55( 71.76%)d 5.12( 23.62%) -0.0000 0.0064 0.1624 0.1399 -0.0129 0.0120 0.1004 0.7453 0.1462 -0.0188 -0.1466 0.3217 0.0719 0.0000 0.0000 0.0000 0.0000 0.2235 -0.0161 0.0000 0.0000 0.0000 0.0000 0.3837 0.0140 -0.1759 0.0876 312. (0.00010) RY*( 7) O 16 s( 0.00%)p 1.00( 3.51%)d27.46( 96.49%) 313. (0.00005) RY*( 8) O 16 s( 15.43%)p 2.08( 32.07%)d 3.40( 52.50%) 314. (0.00002) RY*( 9) O 16 s( 0.00%)p 1.00( 93.60%)d 0.07( 6.40%) 315. (0.00002) RY*(10) O 16 s( 12.04%)p 0.40( 4.76%)d 6.91( 83.20%) 316. (0.00001) RY*(11) O 16 s( 21.82%)p 1.47( 32.00%)d 2.12( 46.17%) 317. (0.00000) RY*(12) O 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 318. (0.00000) RY*(13) O 16 s( 99.87%)p 0.00( 0.06%)d 0.00( 0.07%) 319. (0.00000) RY*(14) O 16 s( 2.53%)p 0.90( 2.28%)d37.62( 95.19%) 320. (0.00001) RY*(15) O 16 s( 14.77%)p 5.32( 78.61%)d 0.45( 6.62%) 321. (0.00000) RY*(16) O 16 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 322. (0.00000) RY*(17) O 16 s( 0.00%)p 1.00( 2.77%)d35.07( 97.23%) 323. (0.00000) RY*(18) O 16 s( 0.00%)p 1.00( 4.96%)d19.16( 95.04%) 324. (0.00001) RY*(19) O 16 s( 11.43%)p 7.26( 83.07%)d 0.48( 5.50%) 325. (0.00000) RY*(20) O 16 s( 0.04%)p30.42( 1.32%)d99.99( 98.63%) 326. (0.00000) RY*(21) O 16 s( 6.13%)p14.95( 91.58%)d 0.37( 2.29%) 327. (0.00000) RY*(22) O 16 s( 0.08%)p 8.00( 0.66%)d99.99( 99.26%) 328. (0.00096) RY*( 1) H 17 s( 99.33%)p 0.01( 0.67%) -0.0028 0.9966 -0.0011 0.0769 -0.0283 0.0000 329. (0.00017) RY*( 2) H 17 s( 85.94%)p 0.16( 14.06%) 0.0065 0.0142 0.9269 -0.2679 -0.2625 0.0000 330. (0.00016) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 331. (0.00004) RY*( 4) H 17 s( 6.49%)p14.42( 93.51%) 332. (0.00004) RY*( 5) H 17 s( 8.30%)p11.05( 91.70%) 333. (0.02263) BD*( 1) C 1 - C 2 ( 51.12%) 0.7150* C 1 s( 34.32%)p 1.91( 65.54%)d 0.00( 0.14%) 0.0001 0.5857 -0.0106 -0.0030 -0.0001 0.0110 0.0281 -0.0028 0.0020 0.8088 -0.0107 -0.0114 0.0017 0.0000 0.0000 0.0000 0.0000 0.0061 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0188 -0.0115 -0.0297 0.0035 ( 48.88%) -0.6992* C 2 s( 38.08%)p 1.62( 61.84%)d 0.00( 0.07%) -0.0001 0.6171 -0.0012 -0.0033 -0.0006 -0.0860 0.0249 0.0002 0.0005 -0.7812 0.0018 0.0086 0.0014 0.0000 0.0000 0.0000 0.0000 0.0052 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0120 -0.0197 0.0034 334. (0.36699) BD*( 2) C 1 - C 2 ( 55.84%) 0.7473* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0049 0.0138 0.0041 0.0000 0.0000 0.0142 0.0007 0.0187 0.0053 0.0000 0.0000 0.0000 0.0000 ( 44.16%) -0.6645* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0059 0.0098 0.0058 0.0000 0.0000 0.0023 0.0004 -0.0080 -0.0063 0.0000 0.0000 0.0000 0.0000 335. (0.01565) BD*( 1) C 1 - C 6 ( 49.48%) 0.7034* C 1 s( 36.10%)p 1.77( 63.79%)d 0.00( 0.11%) 0.0001 -0.6006 0.0163 -0.0009 -0.0005 -0.6620 -0.0113 0.0123 -0.0011 0.4445 -0.0428 -0.0011 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 0.0108 -0.0000 -0.0000 -0.0000 -0.0000 -0.0135 -0.0038 0.0253 -0.0018 ( 50.52%) -0.7108* C 6 s( 35.28%)p 1.83( 64.60%)d 0.00( 0.11%) -0.0001 -0.5939 0.0115 0.0008 0.0001 0.6932 -0.0362 -0.0083 -0.0005 -0.4042 -0.0251 0.0104 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0185 0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.0012 -0.0070 0.0251 -0.0028 336. (0.01361) BD*( 1) C 1 - H 17 ( 37.67%) 0.6138* C 1 s( 29.44%)p 2.40( 70.52%)d 0.00( 0.04%) -0.0003 0.5421 0.0211 0.0021 -0.0004 -0.7477 -0.0116 -0.0015 0.0043 -0.3820 -0.0036 -0.0043 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0089 0.0087 -0.0000 -0.0000 -0.0000 -0.0000 0.0086 0.0075 -0.0109 -0.0028 ( 62.33%) -0.7895* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0008 0.0203 0.0070 -0.0000 337. (0.02205) BD*( 1) C 2 - C 3 ( 49.17%) 0.7012* C 2 s( 38.13%)p 1.62( 61.79%)d 0.00( 0.07%) 0.0000 -0.6175 0.0001 0.0024 0.0001 -0.6671 -0.0106 0.0073 0.0005 -0.4150 0.0223 0.0041 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0125 -0.0109 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 -0.0056 0.0194 -0.0031 ( 50.83%) -0.7129* C 3 s( 34.64%)p 1.88( 65.23%)d 0.00( 0.14%) -0.0001 -0.5883 0.0146 0.0010 -0.0006 0.7207 -0.0199 -0.0077 0.0008 0.3631 0.0231 -0.0069 0.0021 -0.0000 0.0000 -0.0000 0.0000 -0.0177 -0.0101 -0.0000 -0.0000 0.0000 0.0000 -0.0068 -0.0066 0.0291 -0.0023 338. (0.10695) BD*( 1) C 2 - N 14 ( 62.92%) 0.7932* C 2 s( 23.63%)p 3.23( 76.26%)d 0.00( 0.10%) -0.0002 0.4860 -0.0064 0.0079 0.0007 -0.7391 -0.0008 -0.0006 0.0041 0.4651 0.0013 -0.0004 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0111 0.0056 -0.0131 -0.0051 ( 37.08%) -0.6089* N 14 s( 35.72%)p 1.80( 64.22%)d 0.00( 0.06%) 0.0001 0.5963 0.0399 0.0009 0.0007 0.6779 0.0225 0.0158 0.0009 -0.4261 -0.0141 -0.0097 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0218 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0103 0.0005 -0.0033 -0.0020 339. (0.02215) BD*( 1) C 3 - C 4 ( 50.69%) 0.7120* C 3 s( 35.52%)p 1.81( 64.37%)d 0.00( 0.11%) -0.0001 0.5958 -0.0138 0.0004 0.0004 0.6917 -0.0177 -0.0099 0.0012 -0.4053 -0.0221 0.0073 -0.0017 0.0000 -0.0000 0.0000 -0.0000 -0.0155 -0.0110 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0059 -0.0264 0.0014 ( 49.31%) -0.7022* C 4 s( 35.38%)p 1.82( 64.54%)d 0.00( 0.08%) -0.0000 0.5947 -0.0052 -0.0010 0.0003 -0.6625 -0.0053 0.0065 -0.0011 0.4538 -0.0218 -0.0036 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0144 0.0000 -0.0000 -0.0000 -0.0000 0.0035 0.0063 -0.0227 -0.0020 340. (0.33545) BD*( 2) C 3 - C 4 ( 55.23%) 0.7432* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9996 0.0032 0.0184 0.0035 0.0000 0.0000 0.0039 0.0069 -0.0204 -0.0045 0.0000 -0.0000 -0.0000 -0.0000 ( 44.77%) -0.6691* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9998 0.0013 0.0127 0.0054 0.0000 0.0000 -0.0022 -0.0099 0.0060 0.0006 -0.0000 -0.0000 -0.0000 0.0000 341. (0.01352) BD*( 1) C 3 - H 13 ( 36.85%) 0.6071* C 3 s( 29.70%)p 2.37( 70.26%)d 0.00( 0.04%) 0.0003 -0.5445 -0.0214 -0.0012 0.0009 -0.0221 0.0006 -0.0000 0.0003 -0.8379 -0.0073 -0.0016 0.0046 -0.0000 0.0000 -0.0000 0.0000 -0.0003 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0105 0.0116 0.0141 0.0017 ( 63.15%) -0.7947* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0006 -0.0016 0.0208 -0.0000 342. (0.02128) BD*( 1) C 4 - C 5 ( 48.65%) 0.6975* C 4 s( 35.03%)p 1.85( 64.89%)d 0.00( 0.08%) 0.0001 -0.5918 0.0062 0.0009 0.0003 0.0197 0.0191 -0.0012 0.0014 0.8050 -0.0109 -0.0068 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0025 -0.0014 -0.0000 0.0000 0.0000 0.0000 0.0071 0.0150 0.0229 0.0018 ( 51.35%) -0.7166* C 5 s( 34.87%)p 1.86( 65.02%)d 0.00( 0.12%) -0.0001 -0.5904 0.0086 0.0017 -0.0005 -0.0541 0.0265 0.0003 0.0017 -0.8039 0.0063 0.0129 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0037 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0162 0.0119 0.0269 -0.0030 343. (0.06828) BD*( 1) C 4 - C 9 ( 48.07%) 0.6934* C 4 s( 29.47%)p 2.39( 70.45%)d 0.00( 0.07%) 0.0001 -0.5429 -0.0068 -0.0020 -0.0001 -0.7479 -0.0156 0.0020 0.0027 -0.3807 -0.0075 0.0010 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0162 -0.0104 -0.0000 0.0000 0.0000 0.0000 -0.0102 -0.0081 0.0125 0.0036 ( 51.93%) -0.7206* C 9 s( 38.54%)p 1.59( 61.41%)d 0.00( 0.06%) -0.0002 -0.6203 -0.0251 -0.0042 -0.0015 0.6985 0.0163 -0.0146 0.0007 0.3543 0.0075 -0.0082 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0140 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0129 0.0039 -0.0009 -0.0117 344. (0.01471) BD*( 1) C 5 - C 6 ( 49.91%) 0.7065* C 5 s( 35.96%)p 1.78( 63.93%)d 0.00( 0.11%) -0.0000 -0.5994 0.0166 0.0008 -0.0003 0.6943 0.0078 -0.0114 0.0012 0.3940 -0.0439 -0.0015 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0108 -0.0101 -0.0000 -0.0000 -0.0000 -0.0000 -0.0139 -0.0058 0.0245 -0.0020 ( 50.09%) -0.7077* C 6 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) -0.0001 -0.5975 0.0121 0.0008 0.0003 -0.7176 0.0341 0.0088 0.0006 -0.3530 -0.0276 0.0093 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0182 -0.0080 -0.0000 -0.0000 -0.0000 -0.0000 -0.0037 -0.0077 0.0250 -0.0028 345. (0.28170) BD*( 2) C 5 - C 6 ( 53.04%) 0.7283* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9996 0.0098 0.0175 0.0024 -0.0000 -0.0000 -0.0198 -0.0058 0.0061 -0.0040 0.0000 0.0000 0.0000 0.0000 ( 46.96%) -0.6853* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9996 0.0154 0.0154 0.0034 0.0000 -0.0000 0.0053 0.0039 0.0179 0.0029 -0.0000 0.0000 -0.0000 0.0000 346. (0.01361) BD*( 1) C 5 - H 8 ( 38.09%) 0.6172* C 5 s( 29.04%)p 2.44( 70.91%)d 0.00( 0.05%) 0.0003 -0.5385 -0.0196 -0.0021 0.0008 -0.7158 -0.0111 -0.0013 0.0035 0.4434 0.0066 0.0037 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0132 0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.0080 -0.0048 0.0102 0.0031 ( 61.91%) -0.7868* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0007 0.0185 -0.0098 -0.0000 347. (0.01379) BD*( 1) C 6 - H 7 ( 38.97%) 0.6243* C 6 s( 28.87%)p 2.46( 71.09%)d 0.00( 0.04%) -0.0004 0.5369 0.0193 0.0013 0.0003 -0.0320 -0.0015 -0.0001 0.0000 -0.8424 -0.0159 -0.0032 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0010 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0156 -0.0105 -0.0078 -0.0036 ( 61.03%) -0.7812* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 0.0007 0.0202 -0.0000 348. (0.09664) BD*( 1) C 9 - O 10 ( 68.05%) 0.8249* C 9 s( 27.23%)p 2.67( 72.66%)d 0.00( 0.11%) 0.0001 -0.5218 0.0080 0.0029 0.0014 -0.0312 0.0071 -0.0033 -0.0069 -0.8510 0.0338 0.0142 0.0081 0.0000 0.0000 0.0000 0.0000 0.0051 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0273 -0.0092 0.0142 -0.0033 ( 31.95%) -0.5652* O 10 s( 33.40%)p 1.98( 66.29%)d 0.01( 0.31%) -0.0000 -0.5779 0.0077 0.0016 0.0000 -0.0285 0.0040 0.0056 0.0007 0.8136 -0.0100 -0.0060 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0192 0.0010 0.0000 0.0000 0.0000 0.0000 0.0419 0.0026 0.0312 0.0009 349. (0.01861) BD*( 1) C 9 - O 12 ( 64.90%) 0.8056* C 9 s( 34.08%)p 1.93( 65.82%)d 0.00( 0.10%) 0.0000 0.5831 -0.0276 -0.0044 -0.0018 0.7123 -0.0587 -0.0059 -0.0028 -0.3836 0.0144 0.0056 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0087 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0040 -0.0144 0.0037 ( 35.10%) -0.5924* O 12 s( 40.91%)p 1.43( 58.57%)d 0.01( 0.52%) 0.0000 0.6394 -0.0150 -0.0055 -0.0001 -0.6660 0.0136 -0.0020 0.0018 0.3766 -0.0127 -0.0016 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0553 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0286 0.0027 -0.0354 -0.0023 350. (0.24097) BD*( 2) C 9 - O 12 ( 70.03%) 0.8368* C 9 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0302 0.0225 0.0151 0.0000 0.0000 0.0354 0.0045 -0.0201 -0.0004 0.0000 0.0000 0.0000 0.0000 ( 29.97%) -0.5474* O 12 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0086 0.0027 -0.0021 0.0000 0.0000 -0.0550 -0.0004 0.0315 0.0003 0.0000 0.0000 0.0000 0.0000 351. (0.00941) BD*( 1) O 10 - H 11 ( 24.82%) 0.4982* O 10 s( 21.55%)p 3.62( 78.11%)d 0.02( 0.34%) 0.0001 -0.4642 -0.0071 0.0037 0.0000 -0.8084 0.0042 0.0001 0.0028 -0.3563 0.0250 -0.0067 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0037 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 -0.0491 -0.0027 0.0307 -0.0002 ( 75.18%) -0.8671* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0058 -0.0000 0.0205 -0.0002 -0.0000 352. (0.05632) BD*( 1) N 14 - O 15 ( 51.00%) 0.7141* N 14 s( 32.03%)p 2.12( 67.88%)d 0.00( 0.09%) 0.0001 0.5654 -0.0253 -0.0012 -0.0007 -0.7321 0.0557 -0.0012 0.0027 -0.3737 0.0077 -0.0063 0.0011 0.0000 0.0000 0.0000 0.0000 0.0218 0.0066 0.0000 0.0000 0.0000 0.0000 0.0147 0.0038 -0.0128 -0.0040 ( 49.00%) -0.7000* O 15 s( 24.90%)p 3.00( 74.68%)d 0.02( 0.42%) 0.0000 0.4985 -0.0218 0.0043 -0.0002 0.7435 -0.0257 -0.0095 0.0004 0.4391 -0.0235 -0.0039 0.0009 0.0000 0.0000 0.0000 0.0000 0.0491 0.0036 0.0000 0.0000 0.0000 0.0000 0.0284 0.0014 -0.0311 -0.0023 353. (0.05601) BD*( 1) N 14 - O 16 ( 50.99%) 0.7141* N 14 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.09%) 0.0001 0.5657 -0.0255 -0.0013 -0.0007 0.0189 0.0170 0.0052 0.0002 0.8215 -0.0536 0.0036 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0020 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0262 -0.0076 -0.0127 -0.0041 ( 49.01%) -0.7000* O 16 s( 24.93%)p 2.99( 74.65%)d 0.02( 0.42%) 0.0000 0.4988 -0.0215 0.0044 -0.0002 -0.0725 0.0103 -0.0005 -0.0006 -0.8602 0.0330 0.0100 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0084 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0562 -0.0037 -0.0312 -0.0023 354. (0.61675) BD*( 2) N 14 - O 16 ( 60.49%) 0.7778* N 14 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0339 -0.0171 0.0053 0.0000 0.0000 0.0092 -0.0021 0.0443 0.0003 0.0000 0.0000 0.0000 0.0000 ( 39.51%) -0.6286* O 16 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 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 0.9984 -0.0080 0.0124 -0.0014 0.0000 0.0000 0.0005 -0.0010 -0.0544 -0.0010 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 86.7 -- -- -- 90.0 265.5 1.2 2. BD ( 2) C 1 - C 2 90.0 86.7 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 328.1 -- -- -- 90.0 147.0 1.0 4. BD ( 1) C 1 - H 17 90.0 206.3 90.0 207.3 1.0 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 29.0 90.0 30.1 1.1 -- -- -- 8. BD ( 2) C 3 - C 4 90.0 327.5 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 9 90.0 25.7 90.0 27.0 1.3 90.0 206.8 1.2 12. BD ( 1) C 5 - C 6 90.0 207.9 90.0 206.7 1.2 90.0 28.9 1.0 13. BD ( 2) C 5 - C 6 90.0 207.9 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - H 8 90.0 329.0 90.0 327.9 1.1 -- -- -- 16. BD ( 1) C 9 - O 10 90.0 92.7 90.0 87.5 5.2 90.0 271.3 1.4 18. BD ( 2) C 9 - O 12 90.0 330.1 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 1) O 10 - H 11 90.0 19.5 90.0 22.9 3.4 -- -- -- 20. BD ( 1) N 14 - O 15 90.0 210.3 90.0 208.8 1.5 -- -- -- 21. BD ( 1) N 14 - O 16 90.0 85.4 90.0 86.9 1.5 -- -- -- 22. BD ( 2) N 14 - O 16 90.0 85.4 0.0 0.0 90.0 0.0 0.0 90.0 35. LP ( 1) O 10 -- -- 90.0 142.1 -- -- -- -- 36. LP ( 2) O 10 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 1) O 12 -- -- 90.0 332.1 -- -- -- -- 38. LP ( 2) O 12 -- -- 90.0 61.1 -- -- -- -- 40. LP ( 2) O 15 -- -- 90.0 299.4 -- -- -- -- 41. LP ( 3) O 15 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1) O 16 -- -- 90.0 90.2 -- -- -- -- 43. LP ( 2) O 16 -- -- 90.0 356.3 -- -- -- -- 334. BD*( 2) C 1 - C 2 90.0 86.7 0.0 0.0 90.0 0.0 0.0 90.0 340. BD*( 2) C 3 - C 4 90.0 327.5 0.0 0.0 90.0 0.0 0.0 90.0 345. BD*( 2) C 5 - C 6 90.0 207.9 0.0 0.0 90.0 0.0 0.0 90.0 350. BD*( 2) C 9 - O 12 90.0 330.1 0.0 0.0 90.0 0.0 0.0 90.0 354. BD*( 2) N 14 - O 16 90.0 85.4 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 88. RY*( 1) C 3 0.95 1.90 0.038 1. BD ( 1) C 1 - C 2 / 89. RY*( 2) C 3 0.75 1.80 0.033 1. BD ( 1) C 1 - C 2 /154. RY*( 1) C 6 1.43 2.01 0.048 1. BD ( 1) C 1 - C 2 /155. RY*( 2) C 6 1.36 2.03 0.047 1. BD ( 1) C 1 - C 2 /262. RY*( 1) N 14 1.32 1.89 0.045 1. BD ( 1) C 1 - C 2 /335. BD*( 1) C 1 - C 6 2.53 1.29 0.051 1. BD ( 1) C 1 - C 2 /336. BD*( 1) C 1 - H 17 1.19 1.16 0.033 1. BD ( 1) C 1 - C 2 /337. BD*( 1) C 2 - C 3 4.78 1.29 0.070 1. BD ( 1) C 1 - C 2 /341. BD*( 1) C 3 - H 13 2.05 1.16 0.044 1. BD ( 1) C 1 - C 2 /347. BD*( 1) C 6 - H 7 2.30 1.16 0.046 1. BD ( 1) C 1 - C 2 /353. BD*( 1) N 14 - O 16 2.24 1.16 0.046 2. BD ( 2) C 1 - C 2 / 90. RY*( 3) C 3 1.28 0.68 0.029 2. BD ( 2) C 1 - C 2 /156. RY*( 3) C 6 0.97 0.75 0.027 2. BD ( 2) C 1 - C 2 /267. RY*( 6) N 14 0.77 1.55 0.034 2. BD ( 2) C 1 - C 2 /340. BD*( 2) C 3 - C 4 23.32 0.29 0.075 2. BD ( 2) C 1 - C 2 /345. BD*( 2) C 5 - C 6 15.26 0.30 0.061 2. BD ( 2) C 1 - C 2 /354. BD*( 2) N 14 - O 16 28.33 0.14 0.061 3. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 2 1.08 2.24 0.044 3. BD ( 1) C 1 - C 6 / 67. RY*( 2) C 2 1.56 1.76 0.047 3. BD ( 1) C 1 - C 6 /132. RY*( 1) C 5 0.92 2.00 0.039 3. BD ( 1) C 1 - C 6 /133. RY*( 2) C 5 1.97 1.79 0.053 3. BD ( 1) C 1 - C 6 /333. BD*( 1) C 1 - C 2 2.98 1.27 0.055 3. BD ( 1) C 1 - C 6 /336. BD*( 1) C 1 - H 17 1.19 1.15 0.033 3. BD ( 1) C 1 - C 6 /338. BD*( 1) C 2 - N 14 4.41 0.98 0.060 3. BD ( 1) C 1 - C 6 /344. BD*( 1) C 5 - C 6 2.63 1.28 0.052 3. BD ( 1) C 1 - C 6 /346. BD*( 1) C 5 - H 8 2.40 1.15 0.047 3. BD ( 1) C 1 - C 6 /347. BD*( 1) C 6 - H 7 0.90 1.14 0.029 4. BD ( 1) C 1 - H 17 / 67. RY*( 2) C 2 1.43 1.57 0.043 4. BD ( 1) C 1 - H 17 / 70. RY*( 5) C 2 0.56 3.31 0.039 4. BD ( 1) C 1 - H 17 /154. RY*( 1) C 6 1.24 1.81 0.042 4. BD ( 1) C 1 - H 17 /333. BD*( 1) C 1 - C 2 0.70 1.08 0.025 4. BD ( 1) C 1 - H 17 /335. BD*( 1) C 1 - C 6 0.84 1.09 0.027 4. BD ( 1) C 1 - H 17 /337. BD*( 1) C 2 - C 3 4.42 1.09 0.062 4. BD ( 1) C 1 - H 17 /338. BD*( 1) C 2 - N 14 1.20 0.80 0.028 4. BD ( 1) C 1 - H 17 /344. BD*( 1) C 5 - C 6 3.55 1.09 0.056 4. BD ( 1) C 1 - H 17 /347. BD*( 1) C 6 - H 7 0.55 0.96 0.021 5. BD ( 1) C 2 - C 3 / 44. RY*( 1) C 1 1.19 1.98 0.044 5. BD ( 1) C 2 - C 3 /110. RY*( 1) C 4 2.24 2.07 0.061 5. BD ( 1) C 2 - C 3 /262. RY*( 1) N 14 1.34 1.90 0.045 5. BD ( 1) C 2 - C 3 /333. BD*( 1) C 1 - C 2 4.80 1.28 0.070 5. BD ( 1) C 2 - C 3 /336. BD*( 1) C 1 - H 17 1.96 1.16 0.043 5. BD ( 1) C 2 - C 3 /339. BD*( 1) C 3 - C 4 2.99 1.29 0.055 5. BD ( 1) C 2 - C 3 /341. BD*( 1) C 3 - H 13 1.38 1.17 0.036 5. BD ( 1) C 2 - C 3 /343. BD*( 1) C 4 - C 9 3.04 1.14 0.053 5. BD ( 1) C 2 - C 3 /352. BD*( 1) N 14 - O 15 2.21 1.16 0.046 6. BD ( 1) C 2 - N 14 / 44. RY*( 1) C 1 0.90 2.05 0.038 6. BD ( 1) C 2 - N 14 / 88. RY*( 1) C 3 1.04 1.98 0.040 6. BD ( 1) C 2 - N 14 /284. RY*( 1) O 15 1.57 1.65 0.046 6. BD ( 1) C 2 - N 14 /306. RY*( 1) O 16 1.57 1.66 0.046 6. BD ( 1) C 2 - N 14 /333. BD*( 1) C 1 - C 2 0.58 1.35 0.025 6. BD ( 1) C 2 - N 14 /335. BD*( 1) C 1 - C 6 1.46 1.36 0.040 6. BD ( 1) C 2 - N 14 /337. BD*( 1) C 2 - C 3 0.60 1.36 0.025 6. BD ( 1) C 2 - N 14 /339. BD*( 1) C 3 - C 4 1.49 1.36 0.040 7. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 2 1.80 2.24 0.057 7. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 2 1.03 1.76 0.038 7. BD ( 1) C 3 - C 4 /132. RY*( 1) C 5 1.02 2.00 0.041 7. BD ( 1) C 3 - C 4 /134. RY*( 3) C 5 0.67 2.53 0.037 7. BD ( 1) C 3 - C 4 /186. RY*( 1) C 9 0.53 1.97 0.029 7. BD ( 1) C 3 - C 4 /193. RY*( 8) C 9 0.51 3.82 0.040 7. BD ( 1) C 3 - C 4 /337. BD*( 1) C 2 - C 3 3.02 1.27 0.055 7. BD ( 1) C 3 - C 4 /338. BD*( 1) C 2 - N 14 4.26 0.99 0.059 7. BD ( 1) C 3 - C 4 /341. BD*( 1) C 3 - H 13 1.40 1.15 0.036 7. BD ( 1) C 3 - C 4 /342. BD*( 1) C 4 - C 5 4.10 1.27 0.064 7. BD ( 1) C 3 - C 4 /343. BD*( 1) C 4 - C 9 1.25 1.13 0.034 7. BD ( 1) C 3 - C 4 /346. BD*( 1) C 5 - H 8 2.10 1.15 0.044 7. BD ( 1) C 3 - C 4 /349. BD*( 1) C 9 - O 12 1.67 1.33 0.042 8. BD ( 2) C 3 - C 4 / 73. RY*( 8) C 2 0.67 1.92 0.035 8. BD ( 2) C 3 - C 4 /135. RY*( 4) C 5 1.36 0.82 0.033 8. BD ( 2) C 3 - C 4 /190. RY*( 5) C 9 0.66 2.04 0.036 8. BD ( 2) C 3 - C 4 /334. BD*( 2) C 1 - C 2 18.74 0.28 0.064 8. BD ( 2) C 3 - C 4 /340. BD*( 2) C 3 - C 4 0.63 0.28 0.012 8. BD ( 2) C 3 - C 4 /345. BD*( 2) C 5 - C 6 21.54 0.29 0.072 8. BD ( 2) C 3 - C 4 /350. BD*( 2) C 9 - O 12 21.46 0.27 0.070 9. BD ( 1) C 3 - H 13 / 67. RY*( 2) C 2 1.52 1.57 0.044 9. BD ( 1) C 3 - H 13 / 70. RY*( 5) C 2 0.60 3.31 0.040 9. BD ( 1) C 3 - H 13 /110. RY*( 1) C 4 0.86 1.86 0.036 9. BD ( 1) C 3 - H 13 /333. BD*( 1) C 1 - C 2 4.38 1.08 0.061 9. BD ( 1) C 3 - H 13 /337. BD*( 1) C 2 - C 3 0.94 1.08 0.029 9. BD ( 1) C 3 - H 13 /338. BD*( 1) C 2 - N 14 1.23 0.80 0.029 9. BD ( 1) C 3 - H 13 /339. BD*( 1) C 3 - C 4 1.07 1.08 0.030 9. BD ( 1) C 3 - H 13 /342. BD*( 1) C 4 - C 5 4.12 1.08 0.060 10. BD ( 1) C 4 - C 5 / 88. RY*( 1) C 3 0.86 1.88 0.036 10. BD ( 1) C 4 - C 5 / 89. RY*( 2) C 3 0.76 1.78 0.033 10. BD ( 1) C 4 - C 5 /154. RY*( 1) C 6 1.41 1.99 0.047 10. BD ( 1) C 4 - C 5 /155. RY*( 2) C 6 1.52 2.01 0.050 10. BD ( 1) C 4 - C 5 /186. RY*( 1) C 9 1.74 1.96 0.052 10. BD ( 1) C 4 - C 5 /339. BD*( 1) C 3 - C 4 4.09 1.26 0.064 10. BD ( 1) C 4 - C 5 /341. BD*( 1) C 3 - H 13 2.52 1.15 0.048 10. BD ( 1) C 4 - C 5 /343. BD*( 1) C 4 - C 9 1.49 1.12 0.037 10. BD ( 1) C 4 - C 5 /344. BD*( 1) C 5 - C 6 2.49 1.27 0.050 10. BD ( 1) C 4 - C 5 /346. BD*( 1) C 5 - H 8 1.01 1.15 0.031 10. BD ( 1) C 4 - C 5 /347. BD*( 1) C 6 - H 7 2.35 1.14 0.046 10. BD ( 1) C 4 - C 5 /348. BD*( 1) C 9 - O 10 1.72 1.05 0.039 11. BD ( 1) C 4 - C 9 / 88. RY*( 1) C 3 1.51 1.85 0.047 11. BD ( 1) C 4 - C 9 /132. RY*( 1) C 5 1.46 1.96 0.048 11. BD ( 1) C 4 - C 9 /235. RY*( 1) O 12 1.29 1.79 0.043 11. BD ( 1) C 4 - C 9 /337. BD*( 1) C 2 - C 3 1.99 1.23 0.044 11. BD ( 1) C 4 - C 9 /339. BD*( 1) C 3 - C 4 2.03 1.23 0.045 11. BD ( 1) C 4 - C 9 /342. BD*( 1) C 4 - C 5 1.56 1.22 0.039 11. BD ( 1) C 4 - C 9 /344. BD*( 1) C 5 - C 6 2.45 1.24 0.049 11. BD ( 1) C 4 - C 9 /349. BD*( 1) C 9 - O 12 1.68 1.29 0.042 11. BD ( 1) C 4 - C 9 /351. BD*( 1) O 10 - H 11 1.90 1.06 0.040 12. BD ( 1) C 5 - C 6 / 44. RY*( 1) C 1 0.78 1.97 0.035 12. BD ( 1) C 5 - C 6 / 45. RY*( 2) C 1 2.09 1.74 0.054 12. BD ( 1) C 5 - C 6 /110. RY*( 1) C 4 0.55 2.05 0.030 12. BD ( 1) C 5 - C 6 /111. RY*( 2) C 4 1.85 2.05 0.055 12. BD ( 1) C 5 - C 6 /335. BD*( 1) C 1 - C 6 2.62 1.27 0.052 12. BD ( 1) C 5 - C 6 /336. BD*( 1) C 1 - H 17 2.48 1.15 0.048 12. BD ( 1) C 5 - C 6 /342. BD*( 1) C 4 - C 5 2.89 1.27 0.054 12. BD ( 1) C 5 - C 6 /343. BD*( 1) C 4 - C 9 2.68 1.12 0.050 12. BD ( 1) C 5 - C 6 /346. BD*( 1) C 5 - H 8 1.05 1.15 0.031 12. BD ( 1) C 5 - C 6 /347. BD*( 1) C 6 - H 7 1.00 1.14 0.030 13. BD ( 2) C 5 - C 6 / 46. RY*( 3) C 1 0.65 0.76 0.022 13. BD ( 2) C 5 - C 6 /113. RY*( 4) C 4 0.80 0.99 0.028 13. BD ( 2) C 5 - C 6 /334. BD*( 2) C 1 - C 2 25.09 0.27 0.074 13. BD ( 2) C 5 - C 6 /340. BD*( 2) C 3 - C 4 17.94 0.28 0.064 14. BD ( 1) C 5 - H 8 /110. RY*( 1) C 4 1.46 1.86 0.047 14. BD ( 1) C 5 - H 8 /154. RY*( 1) C 6 1.27 1.80 0.043 14. BD ( 1) C 5 - H 8 /335. BD*( 1) C 1 - C 6 3.74 1.08 0.057 14. BD ( 1) C 5 - H 8 /339. BD*( 1) C 3 - C 4 4.45 1.08 0.062 14. BD ( 1) C 5 - H 8 /342. BD*( 1) C 4 - C 5 0.70 1.07 0.025 14. BD ( 1) C 5 - H 8 /344. BD*( 1) C 5 - C 6 0.69 1.09 0.025 14. BD ( 1) C 5 - H 8 /347. BD*( 1) C 6 - H 7 0.57 0.95 0.021 15. BD ( 1) C 6 - H 7 / 44. RY*( 1) C 1 1.57 1.78 0.047 15. BD ( 1) C 6 - H 7 /132. RY*( 1) C 5 1.39 1.81 0.045 15. BD ( 1) C 6 - H 7 /136. RY*( 5) C 5 0.63 2.74 0.037 15. BD ( 1) C 6 - H 7 /333. BD*( 1) C 1 - C 2 3.63 1.08 0.056 15. BD ( 1) C 6 - H 7 /335. BD*( 1) C 1 - C 6 0.62 1.08 0.023 15. BD ( 1) C 6 - H 7 /342. BD*( 1) C 4 - C 5 3.74 1.08 0.057 15. BD ( 1) C 6 - H 7 /344. BD*( 1) C 5 - C 6 0.67 1.09 0.024 16. BD ( 1) C 9 - O 10 /111. RY*( 2) C 4 1.03 2.27 0.043 16. BD ( 1) C 9 - O 10 /342. BD*( 1) C 4 - C 5 1.60 1.49 0.044 16. BD ( 1) C 9 - O 10 /349. BD*( 1) C 9 - O 12 0.54 1.55 0.026 17. BD ( 1) C 9 - O 12 /111. RY*( 2) C 4 1.40 2.42 0.052 17. BD ( 1) C 9 - O 12 /186. RY*( 1) C 9 1.53 2.34 0.054 17. BD ( 1) C 9 - O 12 /339. BD*( 1) C 3 - C 4 1.08 1.65 0.038 17. BD ( 1) C 9 - O 12 /343. BD*( 1) C 4 - C 9 2.08 1.50 0.051 18. BD ( 2) C 9 - O 12 /209. RY*( 2) O 10 0.60 1.22 0.024 18. BD ( 2) C 9 - O 12 /340. BD*( 2) C 3 - C 4 4.13 0.40 0.040 18. BD ( 2) C 9 - O 12 /350. BD*( 2) C 9 - O 12 0.76 0.39 0.016 19. BD ( 1) O 10 - H 11 /186. RY*( 1) C 9 0.85 2.00 0.037 19. BD ( 1) O 10 - H 11 /192. RY*( 7) C 9 0.53 2.04 0.029 19. BD ( 1) O 10 - H 11 /343. BD*( 1) C 4 - C 9 3.94 1.16 0.061 19. BD ( 1) O 10 - H 11 /349. BD*( 1) C 9 - O 12 1.08 1.37 0.034 20. BD ( 1) N 14 - O 15 / 66. RY*( 1) C 2 1.68 2.61 0.059 20. BD ( 1) N 14 - O 15 /262. RY*( 1) N 14 0.89 2.25 0.040 20. BD ( 1) N 14 - O 15 /337. BD*( 1) C 2 - C 3 0.65 1.64 0.029 20. BD ( 1) N 14 - O 15 /338. BD*( 1) C 2 - N 14 0.71 1.35 0.028 21. BD ( 1) N 14 - O 16 / 66. RY*( 1) C 2 1.74 2.61 0.060 21. BD ( 1) N 14 - O 16 /262. RY*( 1) N 14 0.88 2.25 0.040 21. BD ( 1) N 14 - O 16 /333. BD*( 1) C 1 - C 2 0.65 1.64 0.029 21. BD ( 1) N 14 - O 16 /338. BD*( 1) C 2 - N 14 0.70 1.36 0.028 22. BD ( 2) N 14 - O 16 / 41. LP ( 3) O 15 12.36 0.17 0.078 22. BD ( 2) N 14 - O 16 / 69. RY*( 4) C 2 0.56 1.50 0.026 22. BD ( 2) N 14 - O 16 /285. RY*( 2) O 15 1.24 1.32 0.036 22. BD ( 2) N 14 - O 16 /334. BD*( 2) C 1 - C 2 4.02 0.46 0.042 22. BD ( 2) N 14 - O 16 /354. BD*( 2) N 14 - O 16 7.43 0.32 0.052 23. CR ( 1) C 1 / 66. RY*( 1) C 2 2.12 11.58 0.140 23. CR ( 1) C 1 /155. RY*( 2) C 6 1.47 11.35 0.115 23. CR ( 1) C 1 /337. BD*( 1) C 2 - C 3 1.01 10.61 0.093 23. CR ( 1) C 1 /338. BD*( 1) C 2 - N 14 0.57 10.32 0.070 23. CR ( 1) C 1 /344. BD*( 1) C 5 - C 6 0.71 10.61 0.078 24. CR ( 1) C 2 / 45. RY*( 2) C 1 1.50 11.12 0.115 24. CR ( 1) C 2 / 89. RY*( 2) C 3 1.39 11.16 0.111 24. CR ( 1) C 2 /263. RY*( 2) N 14 0.67 11.37 0.078 24. CR ( 1) C 2 /333. BD*( 1) C 1 - C 2 0.71 10.65 0.078 24. CR ( 1) C 2 /335. BD*( 1) C 1 - C 6 0.56 10.66 0.069 24. CR ( 1) C 2 /337. BD*( 1) C 2 - C 3 0.74 10.65 0.080 24. CR ( 1) C 2 /338. BD*( 1) C 2 - N 14 1.03 10.37 0.095 24. CR ( 1) C 2 /339. BD*( 1) C 3 - C 4 0.61 10.65 0.072 25. CR ( 1) C 3 / 66. RY*( 1) C 2 1.79 11.57 0.129 25. CR ( 1) C 3 / 67. RY*( 2) C 2 0.60 11.09 0.073 25. CR ( 1) C 3 /111. RY*( 2) C 4 2.09 11.38 0.138 25. CR ( 1) C 3 /257. RY*( 1) H 13 0.58 11.36 0.072 25. CR ( 1) C 3 /333. BD*( 1) C 1 - C 2 1.02 10.60 0.094 25. CR ( 1) C 3 /338. BD*( 1) C 2 - N 14 0.54 10.32 0.069 25. CR ( 1) C 3 /342. BD*( 1) C 4 - C 5 0.84 10.60 0.085 25. CR ( 1) C 3 /343. BD*( 1) C 4 - C 9 0.64 10.46 0.075 26. CR ( 1) C 4 / 89. RY*( 2) C 3 1.17 11.13 0.102 26. CR ( 1) C 4 /133. RY*( 2) C 5 1.35 11.13 0.109 26. CR ( 1) C 4 /187. RY*( 2) C 9 0.89 11.72 0.091 26. CR ( 1) C 4 /192. RY*( 7) C 9 0.68 11.35 0.078 26. CR ( 1) C 4 /337. BD*( 1) C 2 - C 3 0.63 10.62 0.073 26. CR ( 1) C 4 /342. BD*( 1) C 4 - C 5 0.51 10.61 0.066 26. CR ( 1) C 4 /344. BD*( 1) C 5 - C 6 0.64 10.62 0.074 26. CR ( 1) C 4 /349. BD*( 1) C 9 - O 12 0.55 10.67 0.068 27. CR ( 1) C 5 /110. RY*( 1) C 4 1.06 11.38 0.098 27. CR ( 1) C 5 /111. RY*( 2) C 4 0.83 11.38 0.087 27. CR ( 1) C 5 /155. RY*( 2) C 6 1.57 11.34 0.119 27. CR ( 1) C 5 /335. BD*( 1) C 1 - C 6 0.71 10.61 0.078 27. CR ( 1) C 5 /339. BD*( 1) C 3 - C 4 0.86 10.60 0.086 27. CR ( 1) C 5 /343. BD*( 1) C 4 - C 9 0.56 10.46 0.070 28. CR ( 1) C 6 / 44. RY*( 1) C 1 0.58 11.30 0.072 28. CR ( 1) C 6 / 45. RY*( 2) C 1 1.19 11.07 0.102 28. CR ( 1) C 6 /133. RY*( 2) C 5 1.41 11.12 0.112 28. CR ( 1) C 6 /333. BD*( 1) C 1 - C 2 0.68 10.60 0.076 28. CR ( 1) C 6 /342. BD*( 1) C 4 - C 5 0.72 10.60 0.078 29. CR ( 1) C 9 /110. RY*( 1) C 4 0.92 11.53 0.092 29. CR ( 1) C 9 /339. BD*( 1) C 3 - C 4 0.64 10.75 0.074 29. CR ( 1) C 9 /348. BD*( 1) C 9 - O 10 0.51 10.53 0.067 30. CR ( 1) O 10 /186. RY*( 1) C 9 1.11 20.21 0.134 30. CR ( 1) O 10 /187. RY*( 2) C 9 1.38 20.62 0.151 30. CR ( 1) O 10 /188. RY*( 3) C 9 0.62 21.03 0.102 30. CR ( 1) O 10 /230. RY*( 1) H 11 0.54 20.57 0.094 31. CR ( 1) O 12 /186. RY*( 1) C 9 6.15 20.09 0.315 31. CR ( 1) O 12 /343. BD*( 1) C 4 - C 9 0.83 19.25 0.115 32. CR ( 1) N 14 / 67. RY*( 2) C 2 1.27 15.44 0.125 33. CR ( 1) O 15 /262. RY*( 1) N 14 2.85 20.10 0.215 33. CR ( 1) O 15 /263. RY*( 2) N 14 0.70 20.21 0.106 33. CR ( 1) O 15 /265. RY*( 4) N 14 0.53 20.72 0.094 33. CR ( 1) O 15 /338. BD*( 1) C 2 - N 14 0.95 19.21 0.124 33. CR ( 1) O 15 /353. BD*( 1) N 14 - O 16 0.75 19.36 0.109 34. CR ( 1) O 16 /262. RY*( 1) N 14 2.83 20.10 0.214 34. CR ( 1) O 16 /263. RY*( 2) N 14 0.73 20.21 0.109 34. CR ( 1) O 16 /265. RY*( 4) N 14 0.53 20.72 0.093 34. CR ( 1) O 16 /338. BD*( 1) C 2 - N 14 0.96 19.20 0.124 34. CR ( 1) O 16 /352. BD*( 1) N 14 - O 15 0.75 19.36 0.109 35. LP ( 1) O 10 /186. RY*( 1) C 9 2.85 1.88 0.065 35. LP ( 1) O 10 /187. RY*( 2) C 9 0.74 2.29 0.037 35. LP ( 1) O 10 /188. RY*( 3) C 9 1.22 2.70 0.051 35. LP ( 1) O 10 /232. RY*( 3) H 11 0.72 2.09 0.035 35. LP ( 1) O 10 /349. BD*( 1) C 9 - O 12 7.05 1.24 0.084 36. LP ( 2) O 10 /189. RY*( 4) C 9 1.02 2.91 0.051 36. LP ( 2) O 10 /197. RY*( 12) C 9 0.56 1.21 0.024 36. LP ( 2) O 10 /231. RY*( 2) H 11 0.90 2.23 0.042 36. LP ( 2) O 10 /350. BD*( 2) C 9 - O 12 45.93 0.34 0.114 37. LP ( 1) O 12 /186. RY*( 1) C 9 15.95 1.95 0.158 37. LP ( 1) O 12 /187. RY*( 2) C 9 0.78 2.36 0.038 37. LP ( 1) O 12 /201. RY*( 16) C 9 1.13 2.85 0.051 37. LP ( 1) O 12 /237. RY*( 3) O 12 0.55 2.01 0.030 37. LP ( 1) O 12 /343. BD*( 1) C 4 - C 9 2.34 1.11 0.046 37. LP ( 1) O 12 /348. BD*( 1) C 9 - O 10 1.28 1.04 0.033 38. LP ( 2) O 12 /187. RY*( 2) C 9 1.68 1.93 0.053 38. LP ( 2) O 12 /188. RY*( 3) C 9 1.03 2.34 0.046 38. LP ( 2) O 12 /211. RY*( 4) O 10 0.53 1.38 0.025 38. LP ( 2) O 12 /343. BD*( 1) C 4 - C 9 18.35 0.68 0.102 38. LP ( 2) O 12 /348. BD*( 1) C 9 - O 10 35.59 0.61 0.133 39. LP ( 1) O 15 /262. RY*( 1) N 14 6.40 1.96 0.100 39. LP ( 1) O 15 /263. RY*( 2) N 14 0.72 2.07 0.035 39. LP ( 1) O 15 /265. RY*( 4) N 14 1.71 2.59 0.060 39. LP ( 1) O 15 /266. RY*( 5) N 14 0.72 3.22 0.043 39. LP ( 1) O 15 /338. BD*( 1) C 2 - N 14 4.19 1.07 0.061 39. LP ( 1) O 15 /353. BD*( 1) N 14 - O 16 2.37 1.23 0.049 40. LP ( 2) O 15 /262. RY*( 1) N 14 0.66 1.46 0.028 40. LP ( 2) O 15 /263. RY*( 2) N 14 1.76 1.57 0.048 40. LP ( 2) O 15 /265. RY*( 4) N 14 0.79 2.08 0.037 40. LP ( 2) O 15 /266. RY*( 5) N 14 0.53 2.71 0.035 40. LP ( 2) O 15 /335. BD*( 1) C 1 - C 6 0.53 0.85 0.019 40. LP ( 2) O 15 /337. BD*( 1) C 2 - C 3 0.69 0.85 0.022 40. LP ( 2) O 15 /338. BD*( 1) C 2 - N 14 12.64 0.56 0.075 40. LP ( 2) O 15 /353. BD*( 1) N 14 - O 16 20.76 0.72 0.110 41. LP ( 3) O 15 /264. RY*( 3) N 14 2.61 2.11 0.078 41. LP ( 3) O 15 /273. RY*( 12) N 14 0.60 1.25 0.029 41. LP ( 3) O 15 /285. RY*( 2) O 15 0.76 1.14 0.031 41. LP ( 3) O 15 /298. RY*( 15) O 15 0.51 2.17 0.035 41. LP ( 3) O 15 /354. BD*( 2) N 14 - O 16 168.37 0.14 0.141 42. LP ( 1) O 16 /262. RY*( 1) N 14 6.41 1.96 0.100 42. LP ( 1) O 16 /263. RY*( 2) N 14 0.78 2.07 0.036 42. LP ( 1) O 16 /265. RY*( 4) N 14 1.73 2.59 0.060 42. LP ( 1) O 16 /266. RY*( 5) N 14 0.71 3.21 0.043 42. LP ( 1) O 16 /338. BD*( 1) C 2 - N 14 4.20 1.07 0.061 42. LP ( 1) O 16 /352. BD*( 1) N 14 - O 15 2.38 1.22 0.049 43. LP ( 2) O 16 /262. RY*( 1) N 14 0.68 1.46 0.029 43. LP ( 2) O 16 /263. RY*( 2) N 14 1.76 1.56 0.048 43. LP ( 2) O 16 /265. RY*( 4) N 14 0.79 2.08 0.037 43. LP ( 2) O 16 /266. RY*( 5) N 14 0.52 2.71 0.034 43. LP ( 2) O 16 /333. BD*( 1) C 1 - C 2 0.68 0.84 0.022 43. LP ( 2) O 16 /338. BD*( 1) C 2 - N 14 12.78 0.56 0.076 43. LP ( 2) O 16 /339. BD*( 1) C 3 - C 4 0.54 0.84 0.019 43. LP ( 2) O 16 /352. BD*( 1) N 14 - O 15 20.89 0.72 0.110 334. BD*( 2) C 1 - C 2 / 46. RY*( 3) C 1 2.68 0.48 0.075 334. BD*( 2) C 1 - C 2 / 56. RY*( 13) C 1 0.50 0.88 0.044 334. BD*( 2) C 1 - C 2 / 71. RY*( 6) C 2 0.78 1.66 0.075 334. BD*( 2) C 1 - C 2 /345. BD*( 2) C 5 - C 6 259.65 0.01 0.083 338. BD*( 1) C 2 - N 14 / 68. RY*( 3) C 2 0.78 1.25 0.120 338. BD*( 1) C 2 - N 14 /269. RY*( 8) N 14 1.04 1.55 0.155 338. BD*( 1) C 2 - N 14 /335. BD*( 1) C 1 - C 6 1.17 0.29 0.066 338. BD*( 1) C 2 - N 14 /336. BD*( 1) C 1 - H 17 1.59 0.16 0.058 338. BD*( 1) C 2 - N 14 /339. BD*( 1) C 3 - C 4 1.29 0.29 0.068 338. BD*( 1) C 2 - N 14 /341. BD*( 1) C 3 - H 13 1.54 0.17 0.058 340. BD*( 2) C 3 - C 4 / 90. RY*( 3) C 3 2.55 0.39 0.068 345. BD*( 2) C 5 - C 6 /135. RY*( 4) C 5 1.14 0.53 0.058 345. BD*( 2) C 5 - C 6 /156. RY*( 3) C 6 2.01 0.45 0.072 350. BD*( 2) C 9 - O 12 /189. RY*( 4) C 9 0.94 2.57 0.126 350. BD*( 2) C 9 - O 12 /197. RY*( 12) C 9 1.04 0.86 0.077 350. BD*( 2) C 9 - O 12 /340. BD*( 2) C 3 - C 4 123.19 0.01 0.071 350. BD*( 2) C 9 - O 12 /345. BD*( 2) C 5 - C 6 0.56 0.02 0.006 354. BD*( 2) N 14 - O 16 /264. RY*( 3) N 14 2.58 1.97 0.114 354. BD*( 2) N 14 - O 16 /273. RY*( 12) N 14 1.01 1.11 0.054 354. BD*( 2) N 14 - O 16 /285. RY*( 2) O 15 1.19 1.00 0.055 354. BD*( 2) N 14 - O 16 /307. RY*( 2) O 16 2.66 1.00 0.083 354. BD*( 2) N 14 - O 16 /322. RY*( 17) O 16 0.62 2.04 0.057 354. BD*( 2) N 14 - O 16 /334. BD*( 2) C 1 - C 2 14.36 0.14 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H5NO4) 1. BD ( 1) C 1 - C 2 1.97523 -0.75486 337(g),335(g),347(v),353(v) 341(v),154(v),155(v),262(v) 336(g),88(v),89(v) 2. BD ( 2) C 1 - C 2 1.63327 -0.30332 354(v),340(v),345(v),41(r) 90(v),156(v),267(v) 3. BD ( 1) C 1 - C 6 1.97546 -0.74178 338(v),333(g),344(g),346(v) 133(v),67(v),336(g),66(v) 132(v),347(g) 4. BD ( 1) C 1 - H 17 1.97549 -0.55617 337(v),344(v),67(v),338(v) 154(v),335(g),333(g),70(v) 347(v) 5. BD ( 1) C 2 - C 3 1.97460 -0.75661 333(g),343(v),339(g),110(v) 352(v),336(v),341(g),262(v) 44(v) 6. BD ( 1) C 2 - N 14 1.98777 -0.82658 284(v),306(v),339(v),335(v) 88(v),44(v),337(g),333(g) 7. BD ( 1) C 3 - C 4 1.97122 -0.74239 338(v),342(g),337(g),346(v) 66(v),349(v),341(g),343(g) 67(v),132(v),134(v),186(v) 193(v) 8. BD ( 2) C 3 - C 4 1.62970 -0.29341 350(v),345(v),334(v),135(v) 73(v),190(v),340(g) 9. BD ( 1) C 3 - H 13 1.97365 -0.55393 333(v),342(v),67(v),338(v) 339(g),337(g),110(v),70(v) 10. BD ( 1) C 4 - C 5 1.97340 -0.73539 339(g),341(v),344(g),347(v) 348(v),186(v),155(v),343(g) 154(v),346(g),88(v),89(v) 11. BD ( 1) C 4 - C 9 1.97418 -0.69905 344(v),339(g),337(v),351(v) 349(g),342(g),88(v),132(v) 235(v) 12. BD ( 1) C 5 - C 6 1.97938 -0.74152 342(g),343(v),335(g),336(v) 45(v),111(v),346(g),347(g) 44(v),110(v) 13. BD ( 2) C 5 - C 6 1.62220 -0.28955 334(v),340(v),113(v),46(v) 14. BD ( 1) C 5 - H 8 1.97776 -0.54891 339(v),335(v),110(v),154(v) 342(g),344(g),347(v),343(v) 15. BD ( 1) C 6 - H 7 1.97906 -0.55228 342(v),333(v),44(v),132(v) 344(g),136(v),335(g) 16. BD ( 1) C 9 - O 10 1.99509 -0.96106 342(v),111(v),349(g) 17. BD ( 1) C 9 - O 12 1.99521 -1.11612 343(g),186(g),111(v),339(v) 18. BD ( 2) C 9 - O 12 1.98340 -0.41371 340(v),350(g),209(v) 19. BD ( 1) O 10 - H 11 1.98673 -0.77930 343(v),349(v),186(v),192(v) 20. BD ( 1) N 14 - O 15 1.99566 -1.11175 66(v),262(g),338(g),337(v) 21. BD ( 1) N 14 - O 16 1.99568 -1.11280 66(v),262(g),338(g),333(v) 22. BD ( 2) N 14 - O 16 1.98634 -0.47550 41(v),354(g),334(v),285(v) 69(v) 23. CR ( 1) C 1 1.99904 -10.07626 66(v),155(v),337(v),344(v) 338(v) 24. CR ( 1) C 2 1.99876 -10.12341 45(v),89(v),338(g),337(g) 333(g),263(v),339(v),335(v) 25. CR ( 1) C 3 1.99896 -10.07386 111(v),66(v),333(v),342(v) 343(v),67(v),257(v),338(v) 26. CR ( 1) C 4 1.99890 -10.08572 133(v),89(v),187(v),192(v) 344(v),337(v),349(v),342(g) 27. CR ( 1) C 5 1.99908 -10.07254 155(v),110(v),339(v),111(v) 335(v),343(v) 28. CR ( 1) C 6 1.99916 -10.07193 133(v),45(v),342(v),333(v) 44(v) 29. CR ( 1) C 9 1.99931 -10.21661 110(v),339(v),348(g) 30. CR ( 1) O 10 1.99975 -18.98504 187(v),186(v),188(v),230(v) 31. CR ( 1) O 12 1.99974 -18.87009 186(v),343(v) 32. CR ( 1) N 14 1.99945 -14.42309 67(v) 33. CR ( 1) O 15 1.99979 -18.96221 262(v),338(v),353(v),263(v) 265(v) 34. CR ( 1) O 16 1.99979 -18.96193 262(v),338(v),352(v),263(v) 265(v) 35. LP ( 1) O 10 1.97810 -0.65677 349(v),186(v),188(v),187(v) 232(v) 36. LP ( 2) O 10 1.82645 -0.36618 350(v),189(v),231(v),197(v) 37. LP ( 1) O 12 1.98010 -0.72721 186(v),343(v),348(v),201(v) 187(v),237(g) 38. LP ( 2) O 12 1.85142 -0.29482 348(v),343(v),187(v),188(v) 211(r) 39. LP ( 1) O 15 1.98144 -0.82380 262(v),338(v),353(v),265(v) 263(v),266(v) 40. LP ( 2) O 15 1.89968 -0.31640 353(v),338(v),263(v),265(v) 337(r),262(v),266(v),335(r) 41. LP ( 3) O 15 1.44815 -0.30120 354(v),264(v),285(g),273(v) 298(g) 42. LP ( 1) O 16 1.98142 -0.82331 262(v),338(v),352(v),265(v) 263(v),266(v) 43. LP ( 2) O 16 1.89879 -0.31602 352(v),338(v),263(v),265(v) 333(r),262(v),339(r),266(v) 44. RY*( 1) C 1 0.00663 1.22554 45. RY*( 2) C 1 0.00321 1.00098 46. RY*( 3) C 1 0.00143 0.46548 47. RY*( 4) C 1 0.00093 1.76274 48. RY*( 5) C 1 0.00057 1.64113 49. RY*( 6) C 1 0.00043 2.50458 50. RY*( 7) C 1 0.00032 2.22856 51. RY*( 8) C 1 0.00019 1.61342 52. RY*( 9) C 1 0.00015 1.73331 53. RY*( 10) C 1 0.00010 3.08171 54. RY*( 11) C 1 0.00008 1.01477 55. RY*( 12) C 1 0.00006 2.62494 56. RY*( 13) C 1 0.00005 0.86601 57. RY*( 14) C 1 0.00002 4.24078 58. RY*( 15) C 1 0.00001 1.73003 59. RY*( 16) C 1 0.00000 2.74247 60. RY*( 17) C 1 0.00000 2.62364 61. RY*( 18) C 1 0.00001 3.06864 62. RY*( 19) C 1 0.00000 1.97661 63. RY*( 20) C 1 0.00001 2.69483 64. RY*( 21) C 1 0.00000 17.85578 65. RY*( 22) C 1 0.00000 3.48716 66. RY*( 1) C 2 0.00707 1.50017 67. RY*( 2) C 2 0.00678 1.01362 68. RY*( 3) C 2 0.00086 1.49271 69. RY*( 4) C 2 0.00070 1.02735 70. RY*( 5) C 2 0.00067 2.75837 71. RY*( 6) C 2 0.00057 1.64067 72. RY*( 7) C 2 0.00054 2.36054 73. RY*( 8) C 2 0.00046 1.62430 74. RY*( 9) C 2 0.00041 1.63031 75. RY*( 10) C 2 0.00017 2.49041 76. RY*( 11) C 2 0.00014 2.12893 77. RY*( 12) C 2 0.00012 2.02844 78. RY*( 13) C 2 0.00010 3.07545 79. RY*( 14) C 2 0.00007 2.93629 80. RY*( 15) C 2 0.00007 2.83425 81. RY*( 16) C 2 0.00003 3.72898 82. RY*( 17) C 2 0.00000 2.65843 83. RY*( 18) C 2 0.00001 16.86207 84. RY*( 19) C 2 0.00001 2.01348 85. RY*( 20) C 2 0.00000 0.94970 86. RY*( 21) C 2 0.00000 2.55267 87. RY*( 22) C 2 0.00001 3.17156 88. RY*( 1) C 3 0.00681 1.14882 89. RY*( 2) C 3 0.00405 1.04027 90. RY*( 3) C 3 0.00164 0.37937 91. RY*( 4) C 3 0.00094 2.06841 92. RY*( 5) C 3 0.00056 1.74380 93. RY*( 6) C 3 0.00046 1.83512 94. RY*( 7) C 3 0.00044 2.52070 95. RY*( 8) C 3 0.00030 1.75052 96. RY*( 9) C 3 0.00020 1.21720 97. RY*( 10) C 3 0.00018 2.01138 98. RY*( 11) C 3 0.00015 0.97612 99. RY*( 12) C 3 0.00010 1.06249 100. RY*( 13) C 3 0.00009 2.61924 101. RY*( 14) C 3 0.00005 1.36715 102. RY*( 15) C 3 0.00005 3.69008 103. RY*( 16) C 3 0.00005 3.17830 104. RY*( 17) C 3 0.00002 3.92677 105. RY*( 18) C 3 0.00001 2.92094 106. RY*( 19) C 3 0.00000 2.80141 107. RY*( 20) C 3 0.00000 3.20858 108. RY*( 21) C 3 0.00001 18.32887 109. RY*( 22) C 3 0.00000 3.49155 110. RY*( 1) C 4 0.00696 1.30866 111. RY*( 2) C 4 0.00573 1.30498 112. RY*( 3) C 4 0.00105 2.09357 113. RY*( 4) C 4 0.00073 0.70257 114. RY*( 5) C 4 0.00069 2.43862 115. RY*( 6) C 4 0.00057 2.16200 116. RY*( 7) C 4 0.00049 1.80903 117. RY*( 8) C 4 0.00041 1.56202 118. RY*( 9) C 4 0.00026 2.12407 119. RY*( 10) C 4 0.00016 2.22262 120. RY*( 11) C 4 0.00017 2.99511 121. RY*( 12) C 4 0.00010 2.45588 122. RY*( 13) C 4 0.00008 3.27885 123. RY*( 14) C 4 0.00007 2.13798 124. RY*( 15) C 4 0.00004 3.18690 125. RY*( 16) C 4 0.00004 2.59184 126. RY*( 17) C 4 0.00003 2.27895 127. RY*( 18) C 4 0.00002 1.22339 128. RY*( 19) C 4 0.00000 19.26103 129. RY*( 20) C 4 0.00000 0.73676 130. RY*( 21) C 4 0.00000 2.57074 131. RY*( 22) C 4 0.00000 3.34548 132. RY*( 1) C 5 0.00664 1.26043 133. RY*( 2) C 5 0.00254 1.04826 134. RY*( 3) C 5 0.00099 1.78965 135. RY*( 4) C 5 0.00079 0.52703 136. RY*( 5) C 5 0.00069 2.18859 137. RY*( 6) C 5 0.00039 2.71146 138. RY*( 7) C 5 0.00030 1.43757 139. RY*( 8) C 5 0.00016 1.22149 140. RY*( 9) C 5 0.00015 2.34634 141. RY*( 10) C 5 0.00009 0.94189 142. RY*( 11) C 5 0.00008 2.24499 143. RY*( 12) C 5 0.00005 4.07746 144. RY*( 13) C 5 0.00004 0.88602 145. RY*( 14) C 5 0.00002 3.43862 146. RY*( 15) C 5 0.00002 3.51064 147. RY*( 16) C 5 0.00001 1.22890 148. RY*( 17) C 5 0.00000 2.72218 149. RY*( 18) C 5 0.00001 2.75227 150. RY*( 19) C 5 0.00000 18.34717 151. RY*( 20) C 5 0.00000 2.04426 152. RY*( 21) C 5 0.00000 2.36871 153. RY*( 22) C 5 0.00000 3.21931 154. RY*( 1) C 6 0.00605 1.25231 155. RY*( 2) C 6 0.00212 1.27223 156. RY*( 3) C 6 0.00068 0.44661 157. RY*( 4) C 6 0.00062 1.70431 158. RY*( 5) C 6 0.00057 1.96153 159. RY*( 6) C 6 0.00032 2.69264 160. RY*( 7) C 6 0.00017 2.34325 161. RY*( 8) C 6 0.00012 2.69120 162. RY*( 9) C 6 0.00009 2.64266 163. RY*( 10) C 6 0.00007 1.13697 164. RY*( 11) C 6 0.00004 2.29973 165. RY*( 12) C 6 0.00004 2.87553 166. RY*( 13) C 6 0.00003 1.59614 167. RY*( 14) C 6 0.00001 2.28234 168. RY*( 15) C 6 0.00001 0.81999 169. RY*( 16) C 6 0.00001 3.09636 170. RY*( 17) C 6 0.00001 3.46736 171. RY*( 18) C 6 0.00000 3.28393 172. RY*( 19) C 6 0.00000 2.66982 173. RY*( 20) C 6 0.00000 0.33326 174. RY*( 21) C 6 0.00000 17.19805 175. RY*( 22) C 6 0.00000 3.49573 176. RY*( 1) H 7 0.00042 1.15688 177. RY*( 2) H 7 0.00020 1.88672 178. RY*( 3) H 7 0.00017 2.11854 179. RY*( 4) H 7 0.00005 2.54094 180. RY*( 5) H 7 0.00004 2.63288 181. RY*( 1) H 8 0.00073 1.28482 182. RY*( 2) H 8 0.00019 1.90639 183. RY*( 3) H 8 0.00017 2.12834 184. RY*( 4) H 8 0.00006 2.59824 185. RY*( 5) H 8 0.00004 2.45420 186. RY*( 1) C 9 0.01798 1.22302 187. RY*( 2) C 9 0.00640 1.63391 188. RY*( 3) C 9 0.00230 2.04274 189. RY*( 4) C 9 0.00218 2.54417 190. RY*( 5) C 9 0.00105 1.74307 191. RY*( 6) C 9 0.00080 2.66284 192. RY*( 7) C 9 0.00074 1.26565 193. RY*( 8) C 9 0.00026 3.07960 194. RY*( 9) C 9 0.00014 3.42838 195. RY*( 10) C 9 0.00004 15.50234 196. RY*( 11) C 9 0.00002 1.59189 197. RY*( 12) C 9 0.00003 0.84099 198. RY*( 13) C 9 0.00001 2.22794 199. RY*( 14) C 9 0.00001 4.05074 200. RY*( 15) C 9 0.00001 1.80949 201. RY*( 16) C 9 0.00001 2.12753 202. RY*( 17) C 9 0.00000 0.30634 203. RY*( 18) C 9 0.00000 2.71963 204. RY*( 19) C 9 0.00000 2.73234 205. RY*( 20) C 9 0.00001 4.39576 206. RY*( 21) C 9 0.00000 2.84637 207. RY*( 22) C 9 0.00000 4.54961 208. RY*( 1) O 10 0.00188 1.02179 209. RY*( 2) O 10 0.00085 0.80716 210. RY*( 3) O 10 0.00077 1.40840 211. RY*( 4) O 10 0.00024 1.08614 212. RY*( 5) O 10 0.00018 1.49725 213. RY*( 6) O 10 0.00012 1.91915 214. RY*( 7) O 10 0.00007 1.94863 215. RY*( 8) O 10 0.00002 2.82873 216. RY*( 9) O 10 0.00002 1.03337 217. RY*( 10) O 10 0.00002 2.15629 218. RY*( 11) O 10 0.00000 4.70514 219. RY*( 12) O 10 0.00000 4.87194 220. RY*( 13) O 10 0.00000 2.66888 221. RY*( 14) O 10 0.00000 5.50816 222. RY*( 15) O 10 0.00000 4.45301 223. RY*( 16) O 10 0.00000 6.46877 224. RY*( 17) O 10 0.00000 1.42985 225. RY*( 18) O 10 0.00000 6.41807 226. RY*( 19) O 10 0.00001 1.31217 227. RY*( 20) O 10 0.00000 6.68106 228. RY*( 21) O 10 0.00000 48.94775 229. RY*( 22) O 10 0.00000 6.73857 230. RY*( 1) H 11 0.00140 1.58849 231. RY*( 2) H 11 0.00060 1.86277 232. RY*( 3) H 11 0.00052 1.42865 233. RY*( 4) H 11 0.00026 2.12329 234. RY*( 5) H 11 0.00001 2.61811 235. RY*( 1) O 12 0.00350 1.09317 236. RY*( 2) O 12 0.00053 1.19938 237. RY*( 3) O 12 0.00033 1.28034 238. RY*( 4) O 12 0.00022 1.51031 239. RY*( 5) O 12 0.00018 1.37545 240. RY*( 6) O 12 0.00016 1.31647 241. RY*( 7) O 12 0.00014 2.31321 242. RY*( 8) O 12 0.00007 1.65761 243. RY*( 9) O 12 0.00004 2.10899 244. RY*( 10) O 12 0.00002 0.99454 245. RY*( 11) O 12 0.00001 1.55526 246. RY*( 12) O 12 0.00000 4.94299 247. RY*( 13) O 12 0.00000 4.87277 248. RY*( 14) O 12 0.00000 6.75655 249. RY*( 15) O 12 0.00000 1.54096 250. RY*( 16) O 12 0.00000 6.30459 251. RY*( 17) O 12 0.00000 1.52852 252. RY*( 18) O 12 0.00000 6.53449 253. RY*( 19) O 12 0.00000 4.24920 254. RY*( 20) O 12 0.00000 6.35732 255. RY*( 21) O 12 0.00000 49.50016 256. RY*( 22) O 12 0.00000 6.71801 257. RY*( 1) H 13 0.00133 1.28397 258. RY*( 2) H 13 0.00018 1.93838 259. RY*( 3) H 13 0.00017 1.94677 260. RY*( 4) H 13 0.00005 2.69970 261. RY*( 5) H 13 0.00005 2.59854 262. RY*( 1) N 14 0.01702 1.14013 263. RY*( 2) N 14 0.00960 1.24872 264. RY*( 3) N 14 0.00679 1.80904 265. RY*( 4) N 14 0.00354 1.76278 266. RY*( 5) N 14 0.00318 2.39137 267. RY*( 6) N 14 0.00132 1.24790 268. RY*( 7) N 14 0.00050 1.78719 269. RY*( 8) N 14 0.00017 1.78848 270. RY*( 9) N 14 0.00015 4.15824 271. RY*( 10) N 14 0.00009 2.12169 272. RY*( 11) N 14 0.00004 1.96158 273. RY*( 12) N 14 0.00003 0.94993 274. RY*( 13) N 14 0.00001 1.25905 275. RY*( 14) N 14 0.00001 4.68464 276. RY*( 15) N 14 0.00001 3.80311 277. RY*( 16) N 14 0.00000 4.53224 278. RY*( 17) N 14 0.00000 3.93612 279. RY*( 18) N 14 0.00001 4.45509 280. RY*( 19) N 14 0.00000 3.71849 281. RY*( 20) N 14 0.00000 34.36551 282. RY*( 21) N 14 0.00000 0.60154 283. RY*( 22) N 14 0.00000 4.69351 284. RY*( 1) O 15 0.00322 0.82340 285. RY*( 2) O 15 0.00160 0.84298 286. RY*( 3) O 15 0.00067 1.01975 287. RY*( 4) O 15 0.00020 2.01476 288. RY*( 5) O 15 0.00015 1.40499 289. RY*( 6) O 15 0.00011 1.38547 290. RY*( 7) O 15 0.00009 1.54109 291. RY*( 8) O 15 0.00005 2.88299 292. RY*( 9) O 15 0.00001 1.24188 293. RY*( 10) O 15 0.00002 0.90399 294. RY*( 11) O 15 0.00001 1.74234 295. RY*( 12) O 15 0.00000 4.94213 296. RY*( 13) O 15 0.00000 1.63668 297. RY*( 14) O 15 0.00000 6.78198 298. RY*( 15) O 15 0.00000 1.86661 299. RY*( 16) O 15 0.00000 6.53032 300. RY*( 17) O 15 0.00000 5.08809 301. RY*( 18) O 15 0.00000 6.64673 302. RY*( 19) O 15 0.00001 4.55584 303. RY*( 20) O 15 0.00000 6.53011 304. RY*( 21) O 15 0.00000 49.39924 305. RY*( 22) O 15 0.00000 6.74375 306. RY*( 1) O 16 0.00322 0.83024 307. RY*( 2) O 16 0.00193 0.84245 308. RY*( 3) O 16 0.00066 1.05222 309. RY*( 4) O 16 0.00018 2.07098 310. RY*( 5) O 16 0.00015 1.39173 311. RY*( 6) O 16 0.00010 1.33618 312. RY*( 7) O 16 0.00010 1.53481 313. RY*( 8) O 16 0.00005 2.87746 314. RY*( 9) O 16 0.00002 0.90672 315. RY*( 10) O 16 0.00002 1.80227 316. RY*( 11) O 16 0.00001 1.80256 317. RY*( 12) O 16 0.00000 4.94143 318. RY*( 13) O 16 0.00000 49.31768 319. RY*( 14) O 16 0.00000 6.56590 320. RY*( 15) O 16 0.00001 4.94277 321. RY*( 16) O 16 0.00000 6.66262 322. RY*( 17) O 16 0.00000 1.87681 323. RY*( 18) O 16 0.00000 6.51127 324. RY*( 19) O 16 0.00001 1.02524 325. RY*( 20) O 16 0.00000 6.84213 326. RY*( 21) O 16 0.00000 4.78018 327. RY*( 22) O 16 0.00000 6.73767 328. RY*( 1) H 17 0.00096 1.28807 329. RY*( 2) H 17 0.00017 1.99679 330. RY*( 3) H 17 0.00016 1.92689 331. RY*( 4) H 17 0.00004 2.55727 332. RY*( 5) H 17 0.00004 2.58003 333. BD*( 1) C 1 - C 2 0.02263 0.52404 334. BD*( 2) C 1 - C 2 0.36699 -0.01649 340(v),345(v),354(v),46(g) 71(g),56(g) 335. BD*( 1) C 1 - C 6 0.01565 0.53268 336. BD*( 1) C 1 - H 17 0.01361 0.40486 337. BD*( 1) C 2 - C 3 0.02205 0.53051 338. BD*( 1) C 2 - N 14 0.10695 0.24282 336(v),341(v),339(v),269(g) 335(v),68(g) 339. BD*( 1) C 3 - C 4 0.02215 0.52891 340. BD*( 2) C 3 - C 4 0.33545 -0.00906 345(v),334(v),350(v),90(g) 341. BD*( 1) C 3 - H 13 0.01352 0.40977 342. BD*( 1) C 4 - C 5 0.02128 0.52494 343. BD*( 1) C 4 - C 9 0.06828 0.38323 344. BD*( 1) C 5 - C 6 0.01471 0.53751 345. BD*( 2) C 5 - C 6 0.28170 -0.00566 340(v),334(v),156(g),135(g) 346. BD*( 1) C 5 - H 8 0.01361 0.41095 347. BD*( 1) C 6 - H 7 0.01379 0.40124 348. BD*( 1) C 9 - O 10 0.09664 0.31129 349. BD*( 1) C 9 - O 12 0.01861 0.58681 350. BD*( 2) C 9 - O 12 0.24097 -0.02395 340(v),197(g),189(g) 351. BD*( 1) O 10 - H 11 0.00941 0.36043 352. BD*( 1) N 14 - O 15 0.05632 0.40002 353. BD*( 1) N 14 - O 16 0.05601 0.40161 354. BD*( 2) N 14 - O 16 0.61675 -0.15868 41(v),334(v),307(g),264(g) 285(v),273(g),322(g) ------------------------------- Total Lewis 83.37778 ( 96.9509%) Valence non-Lewis 2.42709 ( 2.8222%) Rydberg non-Lewis 0.19513 ( 0.2269%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O4\ESSELMAN\23-May- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H5O4N m-nitrobenzoic acid 1\\0,1\C\C,1,1.388844584\C,2,1.385886653,1,122.272 2417\C,3,1.393324107,2,118.497434,1,0.,0\C,4,1.397095333,3,120.0430109 ,2,0.,0\C,1,1.389505601,2,118.6787773,3,0.,0\H,6,1.082404432,1,119.735 1072,2,180.,0\H,5,1.082191155,6,121.0931734,1,180.,0\C,4,1.489383067,5 ,118.1239718,6,180.,0\O,9,1.352045052,4,112.9713019,5,180.,0\H,10,0.96 9786297,9,106.7834584,4,180.,0\O,9,1.206293712,4,124.4158342,5,0.,0\H, 3,1.079284259,4,121.4757664,5,180.,0\N,2,1.477537328,1,118.9275438,6,1 80.,0\O,14,1.224653635,2,117.5147759,1,0.,0\O,14,1.223945463,2,117.625 7643,1,180.,0\H,1,1.08054602,2,119.5079222,3,180.,0\\Version=ES64L-G16 RevC.01\State=1-A'\HF=-625.5260355\RMSD=7.220e-09\Dipole=0.8911668,0., -0.654785\Quadrupole=-10.1684254,2.1780935,7.990332,0.,7.6555533,0.\PG =CS [SG(C7H5N1O4)]\\@ The archive entry for this job was punched. BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 9 minutes 18.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.7 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 21:32:23 2025.