Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385015/Gau-89012.inp" -scrdir="/scratch/webmo-1704971/385015/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 89013. 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 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------------- C8H10ON(+1) N-protonated acetanilide C1 --------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 H 3 B14 4 A13 5 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.48707 B2 1.64579 B3 1.47181 B4 1.38653 B5 1.3896 B6 1.39166 B7 1.39144 B8 1.38615 B9 1.08454 B10 1.08215 B11 1.08247 B12 1.08216 B13 1.08467 B14 1.02386 B15 1.02425 B16 1.16727 B17 1.08807 B18 1.09416 B19 1.09338 A1 111.56336 A2 114.80875 A3 118.69599 A4 118.44094 A5 120.09086 A6 120.43773 A7 122.49208 A8 121.25113 A9 119.58706 A10 119.77778 A11 120.31302 A12 120.29254 A13 110.38697 A14 110.16926 A15 115.7922 A16 108.82029 A17 110.1162 A18 110.76599 D1 174.52534 D2 -89.56445 D3 178.82206 D4 -0.2544 D5 0.05294 D6 0.47363 D7 179.50383 D8 -179.73086 D9 179.95559 D10 -179.87672 D11 179.85395 D12 32.59632 D13 149.40642 D14 -5.46015 D15 176.6506 D16 -63.37329 D17 55.8292 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 1.487073 3 7 0 1.530605 0.000000 2.091950 4 6 0 1.616168 0.127460 3.555730 5 6 0 1.688292 1.396136 4.110452 6 6 0 1.743828 1.511235 5.494163 7 6 0 1.721208 0.370292 6.290686 8 6 0 1.644144 -0.892450 5.711328 9 6 0 1.587983 -1.022744 4.328802 10 1 0 1.523352 -2.005076 3.873748 11 1 0 1.627795 -1.778346 6.332596 12 1 0 1.765444 0.465807 7.368030 13 1 0 1.805802 2.492227 5.946811 14 1 0 1.703327 2.283318 3.486598 15 1 0 2.048037 0.757416 1.637127 16 1 0 1.975639 -0.870526 1.786647 17 8 0 -0.858608 0.000266 2.277833 18 1 0 -1.028138 -0.060172 -0.351013 19 1 0 0.460461 0.918450 -0.376309 20 1 0 0.574214 -0.845857 -0.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487073 0.000000 3 N 2.592105 1.645791 0.000000 4 C 3.907872 2.628229 1.471808 0.000000 5 C 4.657826 3.417843 2.459352 1.386527 0.000000 6 C 5.959077 4.624018 3.728854 2.385090 1.389600 7 C 6.532411 5.116089 4.219339 2.747723 2.409742 8 C 6.009904 4.619958 3.729511 2.384869 2.793273 9 C 4.722947 3.412202 2.460245 1.386147 2.430785 10 H 4.620266 3.469460 2.682385 2.158115 3.413426 11 H 6.775987 5.412147 4.599461 3.367969 3.875425 12 H 7.590892 6.157876 5.301806 3.830195 3.388699 13 H 6.696020 5.418615 4.598574 3.368287 2.141831 14 H 4.502359 3.480369 2.681123 2.158727 1.084672 15 H 2.729161 2.188756 1.023856 2.065042 2.579674 16 H 2.802333 2.179612 1.024246 2.062729 3.258895 17 O 2.434283 1.167266 2.396434 2.788138 3.434188 18 H 1.088071 2.106952 3.538199 4.721250 5.422591 19 H 1.094159 2.127854 2.842720 4.173997 4.676193 20 H 1.093378 2.135372 2.789018 4.193249 5.147884 6 7 8 9 10 6 C 0.000000 7 C 1.391658 0.000000 8 C 2.415533 1.391442 0.000000 9 C 2.793457 2.409830 1.389787 0.000000 10 H 3.877989 3.394570 2.151564 1.084540 0.000000 11 H 3.396731 2.151076 1.082152 2.141894 2.471487 12 H 2.145872 1.082475 2.145749 3.388832 4.286476 13 H 1.082163 2.151282 3.396708 3.875619 4.960152 14 H 2.151295 3.394539 3.877941 3.413599 4.309594 15 H 3.941766 4.681057 4.414103 3.259715 3.592928 16 H 4.412732 4.678753 3.938717 2.576044 2.418214 17 O 4.404598 4.784909 4.341612 3.352437 3.498868 18 H 6.657267 7.201136 6.677256 5.447137 5.304843 19 H 6.038283 6.807259 6.460633 5.213215 5.266851 20 H 6.443580 6.884396 6.192299 4.827424 4.517106 11 12 13 14 15 11 H 0.000000 12 H 2.475337 0.000000 13 H 4.291657 2.475454 0.000000 14 H 4.960094 4.286342 2.471193 0.000000 15 H 5.352955 5.745272 4.652056 2.422343 0.000000 16 H 4.648741 5.742979 5.352002 3.593149 1.636396 17 O 5.078067 5.745649 5.174007 3.638262 3.071217 18 H 7.394372 8.225836 7.362645 5.261188 3.752866 19 H 7.324260 7.866553 6.653462 4.281312 2.569095 20 H 6.865960 7.955515 7.265338 5.106516 2.973617 16 17 18 19 20 16 H 0.000000 17 O 3.005412 0.000000 18 H 3.774776 2.635000 0.000000 19 H 3.189761 3.102817 1.781647 0.000000 20 H 2.586930 3.142253 1.784986 1.768007 0.000000 Stoichiometry C8H10NO(1+) Framework group C1[X(C8H10NO)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.554598 0.094774 -0.121539 2 6 0 -2.153265 -0.054799 0.353096 3 7 0 -1.079812 0.041595 -0.890703 4 6 0 0.335571 0.029290 -0.487269 5 6 0 0.960227 1.236400 -0.213138 6 6 0 2.289519 1.216832 0.191322 7 6 0 2.962355 0.005302 0.318592 8 6 0 2.313225 -1.193965 0.042006 9 6 0 0.983908 -1.189617 -0.363463 10 1 0 0.473287 -2.122613 -0.575625 11 1 0 2.838694 -2.134826 0.140579 12 1 0 3.998021 -0.003993 0.633332 13 1 0 2.796916 2.148471 0.405036 14 1 0 0.431968 2.178659 -0.311136 15 1 0 -1.291534 0.890044 -1.423233 16 1 0 -1.274785 -0.743462 -1.518995 17 8 0 -1.690496 -0.222274 1.411542 18 1 0 -4.227259 -0.035084 0.723779 19 1 0 -3.701146 1.088834 -0.554611 20 1 0 -3.783168 -0.644317 -0.894181 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3516469 0.7588484 0.7213096 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 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 **** 17 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 **** 18 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 **** 19 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 **** 20 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 350 symmetry adapted cartesian basis functions of A symmetry. There are 330 symmetry adapted basis functions of A symmetry. 330 basis functions, 500 primitive gaussians, 350 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 497.8641057984 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 330 RedAO= T EigKep= 2.60D-06 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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. 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) = -440.726040389 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34413 -14.61196 -10.50361 -10.38803 -10.37161 Alpha occ. eigenvalues -- -10.33846 -10.33818 -10.32414 -10.32395 -10.32013 Alpha occ. eigenvalues -- -1.29453 -1.17385 -1.01677 -0.95696 -0.91157 Alpha occ. eigenvalues -- -0.90345 -0.79652 -0.78417 -0.77466 -0.73494 Alpha occ. eigenvalues -- -0.70901 -0.69388 -0.65439 -0.64453 -0.64079 Alpha occ. eigenvalues -- -0.60855 -0.59901 -0.58815 -0.58297 -0.57712 Alpha occ. eigenvalues -- -0.52903 -0.51483 -0.50567 -0.49635 -0.41379 Alpha occ. eigenvalues -- -0.41207 Alpha virt. eigenvalues -- -0.22419 -0.18339 -0.17680 -0.16876 -0.12848 Alpha virt. eigenvalues -- -0.11497 -0.11035 -0.09959 -0.08765 -0.07620 Alpha virt. eigenvalues -- -0.07188 -0.06615 -0.06514 -0.06029 -0.05384 Alpha virt. eigenvalues -- -0.04786 -0.03843 -0.02874 -0.02711 -0.02275 Alpha virt. eigenvalues -- -0.01995 -0.01065 -0.00219 0.00471 0.00850 Alpha virt. eigenvalues -- 0.01552 0.01924 0.02143 0.03682 0.03965 Alpha virt. eigenvalues -- 0.05149 0.05178 0.05862 0.06291 0.06860 Alpha virt. eigenvalues -- 0.07306 0.07664 0.07994 0.08448 0.08765 Alpha virt. eigenvalues -- 0.09256 0.09371 0.10301 0.11145 0.11810 Alpha virt. eigenvalues -- 0.11876 0.12040 0.13290 0.13981 0.14220 Alpha virt. eigenvalues -- 0.15407 0.16376 0.16595 0.17910 0.18332 Alpha virt. eigenvalues -- 0.18746 0.19871 0.20272 0.20713 0.22070 Alpha virt. eigenvalues -- 0.25723 0.26020 0.28744 0.29361 0.30394 Alpha virt. eigenvalues -- 0.30938 0.33605 0.35534 0.36660 0.36874 Alpha virt. eigenvalues -- 0.38177 0.38317 0.39193 0.39516 0.40262 Alpha virt. eigenvalues -- 0.41473 0.41790 0.42390 0.43540 0.44872 Alpha virt. eigenvalues -- 0.45478 0.46637 0.47357 0.48883 0.49787 Alpha virt. eigenvalues -- 0.50475 0.51144 0.51826 0.51981 0.52684 Alpha virt. eigenvalues -- 0.53389 0.54376 0.55131 0.55907 0.56588 Alpha virt. eigenvalues -- 0.58043 0.59438 0.60542 0.61553 0.61789 Alpha virt. eigenvalues -- 0.63185 0.63625 0.64736 0.65729 0.67838 Alpha virt. eigenvalues -- 0.68018 0.68200 0.68880 0.69136 0.70845 Alpha virt. eigenvalues -- 0.70994 0.72153 0.76257 0.79427 0.81742 Alpha virt. eigenvalues -- 0.82013 0.85404 0.86560 0.89589 0.90113 Alpha virt. eigenvalues -- 0.92267 0.94021 0.95769 0.97587 0.98582 Alpha virt. eigenvalues -- 0.99369 1.02845 1.04183 1.06066 1.09304 Alpha virt. eigenvalues -- 1.09550 1.10113 1.12173 1.13697 1.14490 Alpha virt. eigenvalues -- 1.17203 1.17763 1.19694 1.20579 1.20985 Alpha virt. eigenvalues -- 1.22135 1.24642 1.26270 1.28337 1.29949 Alpha virt. eigenvalues -- 1.31467 1.35586 1.36996 1.37903 1.40915 Alpha virt. eigenvalues -- 1.41194 1.42632 1.43556 1.45436 1.48439 Alpha virt. eigenvalues -- 1.48946 1.52797 1.54475 1.57264 1.58769 Alpha virt. eigenvalues -- 1.59313 1.63223 1.64533 1.67548 1.72358 Alpha virt. eigenvalues -- 1.75530 1.77076 1.80294 1.80848 1.82829 Alpha virt. eigenvalues -- 1.85015 1.90355 1.92464 1.99716 2.04768 Alpha virt. eigenvalues -- 2.04905 2.05967 2.11002 2.13959 2.15668 Alpha virt. eigenvalues -- 2.19315 2.19613 2.20701 2.22234 2.29927 Alpha virt. eigenvalues -- 2.32269 2.33560 2.42894 2.44715 2.45981 Alpha virt. eigenvalues -- 2.47413 2.50665 2.52256 2.52843 2.53547 Alpha virt. eigenvalues -- 2.54737 2.60921 2.61142 2.63692 2.64128 Alpha virt. eigenvalues -- 2.64425 2.68198 2.69658 2.69855 2.72927 Alpha virt. eigenvalues -- 2.73081 2.77594 2.81904 2.84047 2.86971 Alpha virt. eigenvalues -- 2.90133 2.93786 2.94970 2.97104 2.99393 Alpha virt. eigenvalues -- 3.02586 3.04347 3.04604 3.05465 3.11287 Alpha virt. eigenvalues -- 3.11858 3.13783 3.14307 3.14882 3.17825 Alpha virt. eigenvalues -- 3.18121 3.18981 3.23622 3.24171 3.25552 Alpha virt. eigenvalues -- 3.27777 3.29123 3.30177 3.32449 3.32947 Alpha virt. eigenvalues -- 3.33198 3.38473 3.41985 3.42309 3.42898 Alpha virt. eigenvalues -- 3.45404 3.46686 3.48136 3.49612 3.50914 Alpha virt. eigenvalues -- 3.58860 3.60176 3.61588 3.62550 3.68622 Alpha virt. eigenvalues -- 3.69910 3.73034 3.75444 3.75692 3.78731 Alpha virt. eigenvalues -- 3.80147 3.80805 3.87562 3.94233 4.01188 Alpha virt. eigenvalues -- 4.07841 4.13072 4.19943 4.34252 4.36952 Alpha virt. eigenvalues -- 4.47290 4.59865 4.60459 4.67348 4.87143 Alpha virt. eigenvalues -- 4.89398 4.90055 4.92730 5.03345 5.05820 Alpha virt. eigenvalues -- 5.15469 5.18446 5.25247 5.86507 6.62367 Alpha virt. eigenvalues -- 6.66259 6.86600 7.02808 7.05311 23.47156 Alpha virt. eigenvalues -- 23.79683 23.82294 23.85254 23.88716 23.93040 Alpha virt. eigenvalues -- 23.94340 23.99575 35.44798 49.81111 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34413 -14.61196 -10.50361 -10.38803 -10.37161 1 1 C 1S -0.00001 -0.00000 0.00060 -0.00012 0.56293 2 2S 0.00003 0.00003 0.00050 -0.00006 0.46304 3 2PX 0.00002 0.00016 0.00050 0.00003 0.00058 4 2PY -0.00001 -0.00000 -0.00005 -0.00001 -0.00005 5 2PZ 0.00011 -0.00003 0.00009 0.00000 0.00010 6 3S -0.00011 -0.00009 0.00037 -0.00046 0.02107 7 3PX -0.00013 -0.00098 -0.00144 -0.00037 -0.00030 8 3PY 0.00005 0.00005 0.00011 0.00006 0.00013 9 3PZ -0.00032 -0.00003 0.00000 -0.00007 -0.00040 10 4S 0.00352 -0.00432 0.00063 0.00236 -0.01091 11 4PX 0.00240 -0.00256 -0.00096 0.00125 -0.00335 12 4PY 0.00023 0.00008 0.00008 0.00006 0.00031 13 4PZ -0.00211 0.00103 -0.00045 -0.00041 -0.00114 14 5S -0.01353 0.00540 0.02587 0.00194 -0.02189 15 5PX -0.00268 0.00173 0.00539 0.00096 -0.00428 16 5PY 0.00035 -0.00015 -0.00066 0.00014 0.00027 17 5PZ -0.00086 -0.00003 0.00175 -0.00050 -0.00076 18 6D 0 0.00011 -0.00006 0.00008 0.00008 0.00005 19 6D+1 0.00006 -0.00005 0.00002 -0.00002 0.00000 20 6D-1 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 21 6D+2 -0.00005 -0.00003 -0.00001 -0.00006 0.00005 22 6D-2 0.00000 0.00000 -0.00000 0.00001 -0.00000 23 7D 0 -0.00092 0.00072 0.00058 -0.00025 0.00016 24 7D+1 -0.00091 0.00016 -0.00058 -0.00001 -0.00057 25 7D-1 0.00028 -0.00021 0.00003 0.00010 0.00022 26 7D+2 0.00016 -0.00041 -0.00132 -0.00001 -0.00151 27 7D-2 0.00007 0.00005 0.00023 0.00007 0.00023 28 2 C 1S -0.00002 0.00001 0.56300 0.00001 -0.00063 29 2S 0.00007 -0.00006 0.46308 0.00005 -0.00055 30 2PX 0.00012 -0.00005 0.00065 0.00014 -0.00054 31 2PY -0.00003 0.00000 0.00004 0.00000 0.00006 32 2PZ 0.00024 -0.00002 -0.00062 -0.00005 -0.00019 33 3S 0.00061 -0.00054 0.02269 -0.00018 0.00118 34 3PX -0.00004 0.00068 0.00215 -0.00069 0.00082 35 3PY -0.00005 0.00001 -0.00100 0.00002 -0.00014 36 3PZ 0.00030 -0.00026 0.00684 0.00017 0.00067 37 4S 0.01331 0.01109 0.00270 -0.00230 0.00184 38 4PX 0.00731 0.00128 0.00093 0.00069 -0.00260 39 4PY -0.00178 0.00045 -0.00161 -0.00055 0.00054 40 4PZ 0.00922 -0.00422 0.01094 0.00379 -0.00232 41 5S 0.00925 -0.00763 -0.03018 -0.00348 0.01761 42 5PX -0.00745 0.00051 0.01028 -0.00176 -0.00532 43 5PY 0.00065 -0.00013 -0.00158 -0.00018 0.00080 44 5PZ -0.00245 0.00169 0.00695 0.00046 -0.00269 45 6D 0 -0.00031 0.00004 0.00112 0.00000 -0.00005 46 6D+1 -0.00010 -0.00015 0.00094 -0.00003 0.00022 47 6D-1 0.00009 0.00000 -0.00040 0.00001 -0.00001 48 6D+2 -0.00015 -0.00001 0.00055 -0.00014 0.00010 49 6D-2 0.00004 0.00003 -0.00018 -0.00000 -0.00004 50 7D 0 0.00027 -0.00002 0.00252 -0.00007 0.00208 51 7D+1 -0.00114 0.00081 0.00355 0.00083 -0.00276 52 7D-1 -0.00006 -0.00021 -0.00079 0.00001 -0.00010 53 7D+2 0.00097 0.00125 0.00013 0.00044 -0.00194 54 7D-2 -0.00001 -0.00029 -0.00056 -0.00002 0.00060 55 3 N 1S 0.00000 0.55739 -0.00001 -0.00003 0.00000 56 2S 0.00000 0.46554 -0.00007 -0.00012 0.00002 57 2PX -0.00007 0.00001 0.00004 0.00010 -0.00010 58 2PY -0.00001 0.00001 0.00000 -0.00000 -0.00001 59 2PZ 0.00008 -0.00020 0.00004 0.00004 0.00010 60 3S 0.00044 0.01795 0.00046 0.00069 0.00013 61 3PX 0.00031 0.00026 -0.00053 0.00084 0.00034 62 3PY 0.00003 0.00003 -0.00005 0.00000 0.00006 63 3PZ -0.00019 -0.00063 0.00021 0.00013 -0.00053 64 4S -0.00513 -0.01998 -0.00392 0.00483 -0.00522 65 4PX -0.00185 -0.00471 -0.00410 -0.00098 -0.00086 66 4PY 0.00103 0.00060 0.00020 0.00006 -0.00027 67 4PZ -0.00209 -0.00645 -0.00011 0.00085 -0.00044 68 5S -0.00874 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0.017425 0.000252 20 H 0.364771 -0.009457 0.012977 -0.007343 -0.010643 -0.000293 7 8 9 10 11 12 1 C 0.004826 -0.009090 0.006735 0.002675 -0.000096 -0.000011 2 C 0.021532 -0.040549 0.104307 -0.004526 -0.000261 0.000029 3 N 0.012501 0.014898 0.108548 0.005211 -0.000960 0.000323 4 C -0.478373 0.124545 -0.854812 -0.151131 0.036763 -0.004172 5 C 0.217791 -0.363557 -0.608522 -0.042601 0.004899 0.030443 6 C 0.313831 0.294679 -0.395898 -0.002503 0.020380 -0.078256 7 C 5.029139 0.306674 0.260878 0.018665 -0.058347 0.445347 8 C 0.306674 5.281598 0.157245 -0.005247 0.425287 -0.077773 9 C 0.260878 0.157245 7.034155 0.524480 -0.081262 0.031398 10 H 0.018665 -0.005247 0.524480 0.546705 -0.004872 -0.000337 11 H -0.058347 0.425287 -0.081262 -0.004872 0.538458 -0.004725 12 H 0.445347 -0.077773 0.031398 -0.000337 -0.004725 0.536333 13 H -0.058476 0.019860 0.005410 0.000070 -0.000285 -0.004725 14 H 0.020421 -0.004324 -0.036473 -0.000238 0.000070 -0.000338 15 H 0.000158 0.000044 0.055769 0.000079 0.000026 -0.000008 16 H 0.001184 -0.003351 -0.065106 0.005250 -0.000032 -0.000008 17 O 0.004982 -0.013030 -0.052934 -0.001777 -0.000011 0.000011 18 H -0.000047 0.000081 -0.000593 0.000007 0.000000 -0.000000 19 H -0.000078 -0.000124 -0.013703 0.000010 -0.000000 0.000000 20 H 0.000084 -0.000306 0.016107 -0.000074 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000113 0.001664 0.002147 -0.011851 0.066075 0.453196 2 C -0.000230 -0.003315 -0.009626 0.002274 0.415283 -0.081573 3 N -0.000949 0.005296 0.333941 0.332134 -0.058177 0.001256 4 C 0.037302 -0.157560 0.017803 0.020823 0.129165 0.004227 5 C -0.080342 0.533207 -0.068724 0.060149 -0.049584 -0.002216 6 C 0.423907 -0.014362 0.000526 -0.003920 -0.005356 -0.000009 7 C -0.058476 0.020421 0.000158 0.001184 0.004982 -0.000047 8 C 0.019860 -0.004324 0.000044 -0.003351 -0.013030 0.000081 9 C 0.005410 -0.036473 0.055769 -0.065106 -0.052934 -0.000593 10 H 0.000070 -0.000238 0.000079 0.005250 -0.001777 0.000007 11 H -0.000285 0.000070 0.000026 -0.000032 -0.000011 0.000000 12 H -0.004725 -0.000338 -0.000008 -0.000008 0.000011 -0.000000 13 H 0.538742 -0.004881 -0.000037 0.000026 -0.000009 0.000000 14 H -0.004881 0.547855 0.004886 -0.000005 -0.000941 0.000007 15 H -0.000037 0.004886 0.390040 -0.028187 -0.002865 -0.000058 16 H 0.000026 -0.000005 -0.028187 0.386741 -0.004701 -0.000085 17 O -0.000009 -0.000941 -0.002865 -0.004701 7.797766 0.004778 18 H 0.000000 0.000007 -0.000058 -0.000085 0.004778 0.445285 19 H 0.000000 -0.000131 0.001100 0.000198 -0.001639 -0.014935 20 H 0.000000 0.000019 -0.000657 0.000123 -0.000220 -0.016085 19 20 1 C 0.387112 0.364771 2 C -0.026434 -0.009457 3 N 0.005790 0.012977 4 C -0.004829 -0.007343 5 C 0.017425 -0.010643 6 C 0.000252 -0.000293 7 C -0.000078 0.000084 8 C -0.000124 -0.000306 9 C -0.013703 0.016107 10 H 0.000010 -0.000074 11 H -0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H -0.000131 0.000019 15 H 0.001100 -0.000657 16 H 0.000198 0.000123 17 O -0.001639 -0.000220 18 H -0.014935 -0.016085 19 H 0.490413 -0.024417 20 H -0.024417 0.498881 Mulliken charges: 1 1 C -0.509962 2 C 0.447451 3 N -0.363939 4 C 0.544346 5 C -0.198402 6 C -0.101430 7 C -0.062692 8 C -0.107559 9 C -0.195728 10 H 0.110151 11 H 0.124967 12 H 0.126468 13 H 0.124730 14 H 0.109142 15 H 0.303644 16 H 0.308344 17 O -0.226819 18 H 0.206763 19 H 0.183990 20 H 0.176534 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057325 2 C 0.447451 3 N 0.248049 4 C 0.544346 5 C -0.089261 6 C 0.023301 7 C 0.063777 8 C 0.017408 9 C -0.085577 17 O -0.226819 Electronic spatial extent (au): = 1641.2948 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9071 Y= 0.4327 Z= -3.8404 Tot= 6.2462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1339 YY= -46.6594 ZZ= -56.5776 XY= -1.1022 XZ= 8.7580 YZ= 0.9474 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.9897 YY= -5.5358 ZZ= -15.4539 XY= -1.1022 XZ= 8.7580 YZ= 0.9474 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -56.8694 YYY= 0.6794 ZZZ= -8.2141 XYY= 1.3141 XXY= 1.5050 XXZ= 4.0167 XZZ= -16.1729 YZZ= -0.0516 YYZ= -3.3350 XYZ= 0.6919 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1184.4024 YYYY= -275.0655 ZZZZ= -190.1652 XXXY= -7.3562 XXXZ= 39.9604 YYYX= -3.2134 YYYZ= 1.4266 ZZZX= 13.8696 ZZZY= 0.1647 XXYY= -281.5222 XXZZ= -304.0763 YYZZ= -84.0959 XXYZ= 3.5015 YYXZ= 11.7910 ZZXY= 1.0561 N-N= 4.978641057984D+02 E-N=-2.009014886704D+03 KE= 4.389154399678D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.344130 29.125833 2 O -14.611961 22.049711 3 O -10.503611 15.956797 4 O -10.388030 15.953591 5 O -10.371611 15.953107 6 O -10.338457 15.951470 7 O -10.338176 15.951509 8 O -10.324145 15.952529 9 O -10.323950 15.952479 10 O -10.320130 15.953433 11 O -1.294534 2.730707 12 O -1.173851 1.940505 13 O -1.016772 1.535193 14 O -0.956956 1.500275 15 O -0.911572 1.607721 16 O -0.903448 1.687666 17 O -0.796522 1.378870 18 O -0.784168 1.621851 19 O -0.774661 1.664417 20 O -0.734942 1.520865 21 O -0.709009 1.346765 22 O -0.693882 1.767357 23 O -0.654392 1.720721 24 O -0.644534 1.380336 25 O -0.640792 1.710695 26 O -0.608553 1.524709 27 O -0.599007 1.209818 28 O -0.588149 1.292545 29 O -0.582966 1.264373 30 O -0.577120 1.613506 31 O -0.529026 1.123676 32 O -0.514834 1.499956 33 O -0.505670 1.417836 34 O -0.496349 2.248367 35 O -0.413785 1.211534 36 O -0.412073 1.136996 37 V -0.224192 1.931580 38 V -0.183385 1.105174 39 V -0.176800 1.104347 40 V -0.168756 1.265438 41 V -0.128476 0.621625 42 V -0.114965 0.589176 43 V -0.110355 0.491959 44 V -0.099593 1.555114 45 V -0.087649 0.403043 46 V -0.076196 0.421527 47 V -0.071885 0.498978 48 V -0.066151 0.479960 49 V -0.065144 0.465735 50 V -0.060291 0.576392 51 V -0.053842 0.597149 52 V -0.047859 0.441783 53 V -0.038428 0.532184 54 V -0.028739 0.436837 55 V -0.027112 0.619917 56 V -0.022749 0.569422 57 V -0.019947 0.478862 58 V -0.010651 0.458763 59 V -0.002187 1.255816 60 V 0.004711 0.419773 61 V 0.008501 0.901034 62 V 0.015522 0.448170 63 V 0.019238 0.749085 64 V 0.021427 0.407110 65 V 0.036823 0.532466 66 V 0.039647 0.581173 67 V 0.051485 0.578395 68 V 0.051782 0.537499 69 V 0.058619 0.525418 70 V 0.062911 0.577393 71 V 0.068596 0.497784 72 V 0.073059 0.669522 73 V 0.076645 0.559007 74 V 0.079943 0.662942 75 V 0.084484 0.937533 76 V 0.087648 1.098860 77 V 0.092560 0.744639 78 V 0.093714 0.631644 79 V 0.103013 0.816040 80 V 0.111453 1.061396 81 V 0.118101 0.810195 82 V 0.118761 0.665450 83 V 0.120403 0.548554 84 V 0.132899 0.727465 85 V 0.139809 0.842050 86 V 0.142205 0.788958 87 V 0.154067 1.029849 88 V 0.163759 0.605738 89 V 0.165948 0.640011 90 V 0.179096 1.013602 91 V 0.183322 0.721819 92 V 0.187461 1.232211 93 V 0.198705 1.325573 94 V 0.202724 1.108768 95 V 0.207127 1.336654 96 V 0.220696 0.832144 97 V 0.257233 0.948255 98 V 0.260201 0.840679 99 V 0.287436 1.163280 100 V 0.293613 1.261385 101 V 0.303937 1.158531 102 V 0.309379 1.171504 103 V 0.336051 1.272663 104 V 0.355342 1.262334 105 V 0.366596 1.447870 106 V 0.368744 1.713795 107 V 0.381774 1.405018 108 V 0.383173 1.427925 109 V 0.391934 1.465420 110 V 0.395162 1.502065 111 V 0.402620 1.363470 112 V 0.414726 1.736483 113 V 0.417903 1.526114 114 V 0.423902 1.486175 115 V 0.435402 1.631740 116 V 0.448722 1.673500 117 V 0.454780 1.588763 118 V 0.466366 1.473771 119 V 0.473572 1.630190 120 V 0.488829 1.456771 121 V 0.497872 1.687654 122 V 0.504746 1.758496 123 V 0.511443 1.736136 124 V 0.518257 1.522123 125 V 0.519812 1.538792 126 V 0.526836 1.579081 127 V 0.533887 1.660091 128 V 0.543756 1.592189 129 V 0.551307 1.757304 130 V 0.559073 1.962357 131 V 0.565878 1.839912 132 V 0.580434 1.522299 133 V 0.594382 1.616491 134 V 0.605416 1.986180 135 V 0.615528 1.733789 136 V 0.617886 1.626768 137 V 0.631846 2.002411 138 V 0.636249 2.098544 139 V 0.647360 1.961979 140 V 0.657292 2.067100 141 V 0.678378 1.719898 142 V 0.680179 1.791881 143 V 0.682002 1.729060 144 V 0.688801 1.661424 145 V 0.691360 1.691206 146 V 0.708446 1.594395 147 V 0.709941 1.692179 148 V 0.721532 2.226938 149 V 0.762567 1.589281 150 V 0.794272 1.863459 151 V 0.817423 1.979335 152 V 0.820128 1.825472 153 V 0.854040 1.835772 154 V 0.865602 1.727756 155 V 0.895892 1.716749 156 V 0.901127 1.836579 157 V 0.922674 1.898599 158 V 0.940210 2.173830 159 V 0.957690 2.003098 160 V 0.975871 1.708099 161 V 0.985816 1.947983 162 V 0.993692 2.087624 163 V 1.028451 2.279703 164 V 1.041828 2.161105 165 V 1.060659 2.062709 166 V 1.093041 2.156130 167 V 1.095496 2.185422 168 V 1.101127 2.209953 169 V 1.121733 2.306647 170 V 1.136973 2.271017 171 V 1.144898 2.350834 172 V 1.172032 2.571682 173 V 1.177634 2.575241 174 V 1.196943 2.361102 175 V 1.205789 2.245568 176 V 1.209846 2.464408 177 V 1.221346 2.246235 178 V 1.246425 2.313525 179 V 1.262699 2.699256 180 V 1.283369 2.814947 181 V 1.299488 2.831884 182 V 1.314670 2.333983 183 V 1.355859 2.504787 184 V 1.369957 2.510730 185 V 1.379027 2.709946 186 V 1.409151 2.669821 187 V 1.411944 2.606981 188 V 1.426316 2.688513 189 V 1.435560 2.809810 190 V 1.454355 2.684004 191 V 1.484393 2.995935 192 V 1.489458 2.264819 193 V 1.527972 2.800274 194 V 1.544755 2.489804 195 V 1.572637 2.811323 196 V 1.587693 2.770935 197 V 1.593128 2.828938 198 V 1.632233 2.612840 199 V 1.645326 3.372730 200 V 1.675478 3.040080 201 V 1.723582 2.857820 202 V 1.755300 3.572899 203 V 1.770762 3.004043 204 V 1.802938 3.131544 205 V 1.808480 2.933007 206 V 1.828292 3.231845 207 V 1.850153 2.695462 208 V 1.903553 3.143336 209 V 1.924636 3.172472 210 V 1.997157 3.450024 211 V 2.047685 3.204861 212 V 2.049046 3.598396 213 V 2.059674 3.654182 214 V 2.110017 4.035768 215 V 2.139590 3.579867 216 V 2.156685 4.007184 217 V 2.193152 3.724200 218 V 2.196133 4.374991 219 V 2.207010 3.356703 220 V 2.222344 3.465535 221 V 2.299268 4.001459 222 V 2.322686 4.153396 223 V 2.335598 4.185871 224 V 2.428941 4.203340 225 V 2.447149 4.199447 226 V 2.459806 4.370210 227 V 2.474125 3.999533 228 V 2.506647 4.303372 229 V 2.522559 5.364899 230 V 2.528426 4.422442 231 V 2.535466 4.072051 232 V 2.547370 4.051404 233 V 2.609214 4.240403 234 V 2.611418 4.190135 235 V 2.636921 4.276230 236 V 2.641282 4.805043 237 V 2.644248 4.100965 238 V 2.681983 4.902319 239 V 2.696582 6.147234 240 V 2.698554 6.261263 241 V 2.729272 5.117399 242 V 2.730813 5.819304 243 V 2.775943 5.844903 244 V 2.819038 5.612813 245 V 2.840474 5.278796 246 V 2.869710 5.510900 247 V 2.901331 6.111447 248 V 2.937855 5.193714 249 V 2.949702 5.068168 250 V 2.971036 5.833129 251 V 2.993930 5.544018 252 V 3.025860 5.844516 253 V 3.043467 5.336554 254 V 3.046043 5.371727 255 V 3.054650 5.564325 256 V 3.112871 5.258824 257 V 3.118578 5.101624 258 V 3.137830 5.372820 259 V 3.143066 5.035794 260 V 3.148820 4.926510 261 V 3.178246 5.442561 262 V 3.181207 5.427312 263 V 3.189807 5.420112 264 V 3.236225 5.934333 265 V 3.241706 6.218595 266 V 3.255523 5.706181 267 V 3.277769 5.726053 268 V 3.291235 5.483231 269 V 3.301770 5.696582 270 V 3.324492 6.429909 271 V 3.329468 5.618271 272 V 3.331975 5.564075 273 V 3.384734 6.203651 274 V 3.419853 5.887494 275 V 3.423087 5.849061 276 V 3.428981 5.770298 277 V 3.454043 5.825862 278 V 3.466862 5.393086 279 V 3.481364 5.681386 280 V 3.496118 5.608797 281 V 3.509140 6.073860 282 V 3.588597 5.890194 283 V 3.601762 6.144032 284 V 3.615883 5.612571 285 V 3.625497 6.145714 286 V 3.686224 6.108167 287 V 3.699103 6.173213 288 V 3.730340 6.351220 289 V 3.754440 6.056733 290 V 3.756917 6.207971 291 V 3.787308 6.164458 292 V 3.801475 6.469791 293 V 3.808054 6.111044 294 V 3.875624 5.913059 295 V 3.942333 6.075050 296 V 4.011876 6.261854 297 V 4.078414 6.530622 298 V 4.130723 7.912852 299 V 4.199431 6.925320 300 V 4.342522 8.529818 301 V 4.369520 6.931952 302 V 4.472901 7.046994 303 V 4.598654 7.940622 304 V 4.604585 8.764584 305 V 4.673478 7.697358 306 V 4.871430 8.531968 307 V 4.893983 11.688943 308 V 4.900545 9.184096 309 V 4.927302 7.834845 310 V 5.033454 8.177050 311 V 5.058201 7.994881 312 V 5.154692 8.368513 313 V 5.184465 9.070111 314 V 5.252465 9.552407 315 V 5.865067 12.487389 316 V 6.623669 10.232001 317 V 6.662586 10.278087 318 V 6.866001 10.490416 319 V 7.028085 10.708597 320 V 7.053109 10.657597 321 V 23.471558 60.258814 322 V 23.796830 60.420444 323 V 23.822937 60.380508 324 V 23.852542 60.353230 325 V 23.887164 60.388588 326 V 23.930397 60.436554 327 V 23.943398 60.443175 328 V 23.995752 60.395675 329 V 35.447982 89.025949 330 V 49.811112 123.676271 Total kinetic energy from orbitals= 4.389154399678D+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: C8H10ON(+1) N-protonated acetanilide C1 Storage needed: 328250 in NPA, 437017 in NBO (********** available) GSVD: LWork= 46250 too small for GESVD, short by 77475 words or 77475 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99920 -10.23010 2 C 1 S Val( 2S) 1.12550 -0.46739 3 C 1 S Ryd( 4S) 0.00031 0.90415 4 C 1 S Ryd( 3S) 0.00012 0.50505 5 C 1 S Ryd( 5S) 0.00000 23.15871 6 C 1 px Val( 2p) 1.08396 -0.30819 7 C 1 px Ryd( 4p) 0.00189 0.39700 8 C 1 px Ryd( 3p) 0.00028 0.17162 9 C 1 px Ryd( 5p) 0.00010 2.77350 10 C 1 py Val( 2p) 1.22727 -0.30794 11 C 1 py Ryd( 4p) 0.00034 0.37433 12 C 1 py Ryd( 3p) 0.00004 0.11854 13 C 1 py Ryd( 5p) 0.00001 2.87820 14 C 1 pz Val( 2p) 1.24852 -0.30775 15 C 1 pz Ryd( 4p) 0.00192 0.42653 16 C 1 pz Ryd( 3p) 0.00014 0.18813 17 C 1 pz Ryd( 5p) 0.00002 2.91113 18 C 1 dxy Ryd( 3d) 0.00039 1.01813 19 C 1 dxy Ryd( 4d) 0.00020 2.76234 20 C 1 dxz Ryd( 3d) 0.00092 1.38937 21 C 1 dxz Ryd( 4d) 0.00013 3.04380 22 C 1 dyz Ryd( 3d) 0.00207 1.29481 23 C 1 dyz Ryd( 4d) 0.00001 2.99136 24 C 1 dx2y2 Ryd( 3d) 0.00248 1.50749 25 C 1 dx2y2 Ryd( 4d) 0.00005 3.10976 26 C 1 dz2 Ryd( 3d) 0.00140 1.22284 27 C 1 dz2 Ryd( 4d) 0.00005 2.92283 28 C 2 S Cor( 1S) 1.99941 -10.39042 29 C 2 S Val( 2S) 0.85584 -0.40086 30 C 2 S Ryd( 3S) 0.00530 0.51433 31 C 2 S Ryd( 4S) 0.00015 3.79383 32 C 2 S Ryd( 5S) 0.00003 19.40693 33 C 2 px Val( 2p) 0.87786 -0.25865 34 C 2 px Ryd( 4p) 0.00622 1.06680 35 C 2 px Ryd( 3p) 0.00033 0.42226 36 C 2 px Ryd( 5p) 0.00017 2.27614 37 C 2 py Val( 2p) 0.73610 -0.33445 38 C 2 py Ryd( 4p) 0.00124 0.56268 39 C 2 py Ryd( 3p) 0.00035 0.28715 40 C 2 py Ryd( 5p) 0.00013 2.24408 41 C 2 pz Val( 2p) 0.74029 -0.21103 42 C 2 pz Ryd( 4p) 0.01502 0.78216 43 C 2 pz Ryd( 3p) 0.00073 0.33575 44 C 2 pz Ryd( 5p) 0.00010 2.45298 45 C 2 dxy Ryd( 4d) 0.00056 2.42267 46 C 2 dxy Ryd( 3d) 0.00003 2.24347 47 C 2 dxz Ryd( 4d) 0.00193 3.06473 48 C 2 dxz Ryd( 3d) 0.00002 2.87143 49 C 2 dyz Ryd( 4d) 0.00098 2.64341 50 C 2 dyz Ryd( 3d) 0.00004 2.33676 51 C 2 dx2y2 Ryd( 4d) 0.00045 2.65092 52 C 2 dx2y2 Ryd( 3d) 0.00009 2.56053 53 C 2 dz2 Ryd( 4d) 0.00131 3.03218 54 C 2 dz2 Ryd( 3d) 0.00005 2.68882 55 N 3 S Cor( 1S) 1.99941 -14.43503 56 N 3 S Val( 2S) 1.36633 -0.86276 57 N 3 S Ryd( 3S) 0.00041 0.96606 58 N 3 S Ryd( 4S) 0.00030 1.39022 59 N 3 S Ryd( 5S) 0.00000 34.84579 60 N 3 px Val( 2p) 1.37813 -0.49545 61 N 3 px Ryd( 3p) 0.00316 0.58482 62 N 3 px Ryd( 4p) 0.00072 0.64486 63 N 3 px Ryd( 5p) 0.00006 4.07655 64 N 3 py Val( 2p) 1.43386 -0.49953 65 N 3 py Ryd( 4p) 0.00316 0.62512 66 N 3 py Ryd( 3p) 0.00027 0.52770 67 N 3 py Ryd( 5p) 0.00003 4.28968 68 N 3 pz Val( 2p) 1.43225 -0.50234 69 N 3 pz Ryd( 3p) 0.00187 0.41144 70 N 3 pz Ryd( 4p) 0.00025 0.49135 71 N 3 pz Ryd( 5p) 0.00002 3.97817 72 N 3 dxy Ryd( 3d) 0.00059 1.17021 73 N 3 dxy Ryd( 4d) 0.00009 4.64363 74 N 3 dxz Ryd( 3d) 0.00216 1.31455 75 N 3 dxz Ryd( 4d) 0.00015 4.82851 76 N 3 dyz Ryd( 3d) 0.00324 1.38830 77 N 3 dyz Ryd( 4d) 0.00004 4.78061 78 N 3 dx2y2 Ryd( 3d) 0.00257 1.41391 79 N 3 dx2y2 Ryd( 4d) 0.00003 4.79270 80 N 3 dz2 Ryd( 3d) 0.00084 1.19312 81 N 3 dz2 Ryd( 4d) 0.00005 4.70544 82 C 4 S Cor( 1S) 1.99888 -10.24872 83 C 4 S Val( 2S) 0.84755 -0.31476 84 C 4 S Ryd( 3S) 0.00119 0.94094 85 C 4 S Ryd( 4S) 0.00029 1.99631 86 C 4 S Ryd( 5S) 0.00002 20.18331 87 C 4 px Val( 2p) 0.81888 -0.22438 88 C 4 px Ryd( 4p) 0.00558 0.99352 89 C 4 px Ryd( 3p) 0.00026 0.77648 90 C 4 px Ryd( 5p) 0.00011 2.92097 91 C 4 py Val( 2p) 1.12341 -0.24920 92 C 4 py Ryd( 4p) 0.00457 0.90733 93 C 4 py Ryd( 3p) 0.00053 0.67501 94 C 4 py Ryd( 5p) 0.00015 3.03238 95 C 4 pz Val( 2p) 1.09536 -0.29083 96 C 4 pz Ryd( 3p) 0.00377 0.48276 97 C 4 pz Ryd( 4p) 0.00040 0.56855 98 C 4 pz Ryd( 5p) 0.00008 2.42495 99 C 4 dxy Ryd( 3d) 0.00076 2.21852 100 C 4 dxy Ryd( 4d) 0.00069 3.18563 101 C 4 dxz Ryd( 3d) 0.00075 1.29912 102 C 4 dxz Ryd( 4d) 0.00032 3.17055 103 C 4 dyz Ryd( 3d) 0.00016 1.27498 104 C 4 dyz Ryd( 4d) 0.00052 3.06250 105 C 4 dx2y2 Ryd( 3d) 0.00088 2.33237 106 C 4 dx2y2 Ryd( 4d) 0.00086 3.17934 107 C 4 dz2 Ryd( 3d) 0.00116 1.57689 108 C 4 dz2 Ryd( 4d) 0.00029 3.19882 109 C 5 S Cor( 1S) 1.99900 -10.18825 110 C 5 S Val( 2S) 0.94164 -0.31928 111 C 5 S Ryd( 4S) 0.00155 0.97487 112 C 5 S Ryd( 3S) 0.00011 0.63672 113 C 5 S Ryd( 5S) 0.00001 21.56450 114 C 5 px Val( 2p) 1.10651 -0.22581 115 C 5 px Ryd( 4p) 0.00459 0.83859 116 C 5 px Ryd( 3p) 0.00034 0.34791 117 C 5 px Ryd( 5p) 0.00014 3.17463 118 C 5 py Val( 2p) 1.13673 -0.21926 119 C 5 py Ryd( 4p) 0.00461 0.98280 120 C 5 py Ryd( 3p) 0.00032 0.32620 121 C 5 py Ryd( 5p) 0.00012 3.20656 122 C 5 pz Val( 2p) 1.00813 -0.26429 123 C 5 pz Ryd( 4p) 0.00158 0.44080 124 C 5 pz Ryd( 3p) 0.00043 0.22610 125 C 5 pz Ryd( 5p) 0.00004 2.68121 126 C 5 dxy Ryd( 3d) 0.00093 1.81084 127 C 5 dxy Ryd( 4d) 0.00075 3.45458 128 C 5 dxz Ryd( 3d) 0.00063 1.39189 129 C 5 dxz Ryd( 4d) 0.00014 3.07498 130 C 5 dyz Ryd( 3d) 0.00042 1.22995 131 C 5 dyz Ryd( 4d) 0.00013 3.02043 132 C 5 dx2y2 Ryd( 3d) 0.00061 1.86736 133 C 5 dx2y2 Ryd( 4d) 0.00035 3.45016 134 C 5 dz2 Ryd( 3d) 0.00130 1.49184 135 C 5 dz2 Ryd( 4d) 0.00008 3.17680 136 C 6 S Cor( 1S) 1.99916 -10.17795 137 C 6 S Val( 2S) 0.95529 -0.31361 138 C 6 S Ryd( 3S) 0.00131 1.14926 139 C 6 S Ryd( 4S) 0.00010 1.26106 140 C 6 S Ryd( 5S) 0.00000 20.70443 141 C 6 px Val( 2p) 1.06204 -0.19652 142 C 6 px Ryd( 4p) 0.00440 0.76550 143 C 6 px Ryd( 3p) 0.00034 0.33807 144 C 6 px Ryd( 5p) 0.00014 3.20907 145 C 6 py Val( 2p) 1.15916 -0.20027 146 C 6 py Ryd( 4p) 0.00687 0.91738 147 C 6 py Ryd( 3p) 0.00022 0.26287 148 C 6 py Ryd( 5p) 0.00009 3.31591 149 C 6 pz Val( 2p) 0.96699 -0.24505 150 C 6 pz Ryd( 4p) 0.00107 0.44716 151 C 6 pz Ryd( 3p) 0.00023 0.23689 152 C 6 pz Ryd( 5p) 0.00003 2.64702 153 C 6 dxy Ryd( 3d) 0.00074 1.99187 154 C 6 dxy Ryd( 4d) 0.00059 3.36557 155 C 6 dxz Ryd( 3d) 0.00055 1.49026 156 C 6 dxz Ryd( 4d) 0.00013 2.97081 157 C 6 dyz Ryd( 3d) 0.00042 1.31237 158 C 6 dyz Ryd( 4d) 0.00010 2.86316 159 C 6 dx2y2 Ryd( 3d) 0.00079 1.93481 160 C 6 dx2y2 Ryd( 4d) 0.00047 3.34535 161 C 6 dz2 Ryd( 3d) 0.00113 1.60400 162 C 6 dz2 Ryd( 4d) 0.00009 3.04970 163 C 7 S Cor( 1S) 1.99916 -10.17389 164 C 7 S Val( 2S) 0.95978 -0.31099 165 C 7 S Ryd( 4S) 0.00111 0.98574 166 C 7 S Ryd( 3S) 0.00011 0.78263 167 C 7 S Ryd( 5S) 0.00001 21.50585 168 C 7 px Val( 2p) 1.16520 -0.20018 169 C 7 px Ryd( 4p) 0.00637 0.93624 170 C 7 px Ryd( 3p) 0.00023 0.28808 171 C 7 px Ryd( 5p) 0.00005 3.26661 172 C 7 py Val( 2p) 1.05337 -0.18662 173 C 7 py Ryd( 4p) 0.00421 0.71145 174 C 7 py Ryd( 3p) 0.00051 0.38184 175 C 7 py Ryd( 5p) 0.00019 3.25372 176 C 7 pz Val( 2p) 0.96108 -0.24115 177 C 7 pz Ryd( 4p) 0.00110 0.46159 178 C 7 pz Ryd( 3p) 0.00019 0.23828 179 C 7 pz Ryd( 5p) 0.00002 2.64185 180 C 7 dxy Ryd( 3d) 0.00083 1.90574 181 C 7 dxy Ryd( 4d) 0.00038 3.28748 182 C 7 dxz Ryd( 3d) 0.00066 1.35571 183 C 7 dxz Ryd( 4d) 0.00010 2.86655 184 C 7 dyz Ryd( 3d) 0.00027 1.42916 185 C 7 dyz Ryd( 4d) 0.00012 2.90063 186 C 7 dx2y2 Ryd( 3d) 0.00077 2.10404 187 C 7 dx2y2 Ryd( 4d) 0.00071 3.36664 188 C 7 dz2 Ryd( 3d) 0.00115 1.65433 189 C 7 dz2 Ryd( 4d) 0.00007 3.00512 190 C 8 S Cor( 1S) 1.99916 -10.17777 191 C 8 S Val( 2S) 0.95534 -0.31341 192 C 8 S Ryd( 3S) 0.00130 1.15045 193 C 8 S Ryd( 4S) 0.00010 1.28293 194 C 8 S Ryd( 5S) 0.00000 20.68417 195 C 8 px Val( 2p) 1.06394 -0.19646 196 C 8 px Ryd( 4p) 0.00444 0.77069 197 C 8 px Ryd( 3p) 0.00035 0.33401 198 C 8 px Ryd( 5p) 0.00014 3.20975 199 C 8 py Val( 2p) 1.16090 -0.20024 200 C 8 py Ryd( 4p) 0.00689 0.92381 201 C 8 py Ryd( 3p) 0.00022 0.25891 202 C 8 py Ryd( 5p) 0.00009 3.31557 203 C 8 pz Val( 2p) 0.96311 -0.24454 204 C 8 pz Ryd( 4p) 0.00099 0.43793 205 C 8 pz Ryd( 3p) 0.00024 0.24219 206 C 8 pz Ryd( 5p) 0.00004 2.64776 207 C 8 dxy Ryd( 3d) 0.00072 1.96417 208 C 8 dxy Ryd( 4d) 0.00060 3.36878 209 C 8 dxz Ryd( 3d) 0.00057 1.51895 210 C 8 dxz Ryd( 4d) 0.00014 2.97063 211 C 8 dyz Ryd( 3d) 0.00045 1.33269 212 C 8 dyz Ryd( 4d) 0.00007 2.85909 213 C 8 dx2y2 Ryd( 3d) 0.00079 1.92955 214 C 8 dx2y2 Ryd( 4d) 0.00047 3.34293 215 C 8 dz2 Ryd( 3d) 0.00110 1.58517 216 C 8 dz2 Ryd( 4d) 0.00010 3.06007 217 C 9 S Cor( 1S) 1.99900 -10.18794 218 C 9 S Val( 2S) 0.94172 -0.31884 219 C 9 S Ryd( 4S) 0.00160 0.95478 220 C 9 S Ryd( 3S) 0.00011 0.64509 221 C 9 S Ryd( 5S) 0.00001 21.57441 222 C 9 px Val( 2p) 1.10360 -0.22487 223 C 9 px Ryd( 4p) 0.00462 0.83416 224 C 9 px Ryd( 3p) 0.00034 0.34883 225 C 9 px Ryd( 5p) 0.00014 3.17676 226 C 9 py Val( 2p) 1.13460 -0.21850 227 C 9 py Ryd( 4p) 0.00458 0.97464 228 C 9 py Ryd( 3p) 0.00032 0.32462 229 C 9 py Ryd( 5p) 0.00012 3.21405 230 C 9 pz Val( 2p) 1.01052 -0.26412 231 C 9 pz Ryd( 4p) 0.00164 0.45299 232 C 9 pz Ryd( 3p) 0.00042 0.22289 233 C 9 pz Ryd( 5p) 0.00004 2.68683 234 C 9 dxy Ryd( 3d) 0.00095 1.83147 235 C 9 dxy Ryd( 4d) 0.00075 3.45967 236 C 9 dxz Ryd( 3d) 0.00064 1.35499 237 C 9 dxz Ryd( 4d) 0.00014 3.08499 238 C 9 dyz Ryd( 3d) 0.00040 1.19079 239 C 9 dyz Ryd( 4d) 0.00015 3.02857 240 C 9 dx2y2 Ryd( 3d) 0.00063 1.86537 241 C 9 dx2y2 Ryd( 4d) 0.00035 3.46548 242 C 9 dz2 Ryd( 3d) 0.00131 1.50194 243 C 9 dz2 Ryd( 4d) 0.00007 3.17846 244 H 10 S Val( 1S) 0.77671 -0.11101 245 H 10 S Ryd( 2S) 0.00057 1.16654 246 H 10 S Ryd( 3S) 0.00013 1.61175 247 H 10 px Ryd( 2p) 0.00012 2.45217 248 H 10 py Ryd( 2p) 0.00035 2.67970 249 H 10 pz Ryd( 2p) 0.00020 1.87551 250 H 11 S Val( 1S) 0.76655 -0.07473 251 H 11 S Ryd( 2S) 0.00043 0.90638 252 H 11 S Ryd( 3S) 0.00017 1.88381 253 H 11 px Ryd( 2p) 0.00014 2.45996 254 H 11 py Ryd( 2p) 0.00032 2.67943 255 H 11 pz Ryd( 2p) 0.00018 1.84961 256 H 12 S Val( 1S) 0.76728 -0.06865 257 H 12 S Ryd( 2S) 0.00029 0.91892 258 H 12 S Ryd( 3S) 0.00016 1.89977 259 H 12 px Ryd( 2p) 0.00038 2.69785 260 H 12 py Ryd( 2p) 0.00005 2.42671 261 H 12 pz Ryd( 2p) 0.00021 1.87866 262 H 13 S Val( 1S) 0.76666 -0.07502 263 H 13 S Ryd( 2S) 0.00044 0.90311 264 H 13 S Ryd( 3S) 0.00017 1.88535 265 H 13 px Ryd( 2p) 0.00014 2.45421 266 H 13 py Ryd( 2p) 0.00031 2.67393 267 H 13 pz Ryd( 2p) 0.00020 1.85947 268 H 14 S Val( 1S) 0.77755 -0.11233 269 H 14 S Ryd( 2S) 0.00056 1.16139 270 H 14 S Ryd( 3S) 0.00013 1.62177 271 H 14 px Ryd( 2p) 0.00013 2.45429 272 H 14 py Ryd( 2p) 0.00035 2.68211 273 H 14 pz Ryd( 2p) 0.00019 1.86614 274 H 15 S Val( 1S) 0.56496 -0.14909 275 H 15 S Ryd( 2S) 0.00074 0.93339 276 H 15 S Ryd( 3S) 0.00018 1.77228 277 H 15 px Ryd( 2p) 0.00020 1.98385 278 H 15 py Ryd( 2p) 0.00019 2.42939 279 H 15 pz Ryd( 2p) 0.00021 2.11002 280 H 16 S Val( 1S) 0.56363 -0.14939 281 H 16 S Ryd( 2S) 0.00072 0.95493 282 H 16 S Ryd( 3S) 0.00017 1.75691 283 H 16 px Ryd( 2p) 0.00019 1.98252 284 H 16 py Ryd( 2p) 0.00018 2.34031 285 H 16 pz Ryd( 2p) 0.00023 2.20032 286 O 17 S Cor( 1S) 1.99970 -19.05242 287 O 17 S Val( 2S) 1.68388 -1.11454 288 O 17 S Ryd( 4S) 0.00080 1.61489 289 O 17 S Ryd( 3S) 0.00010 1.12135 290 O 17 S Ryd( 5S) 0.00000 49.26426 291 O 17 px Val( 2p) 1.74227 -0.48182 292 O 17 px Ryd( 3p) 0.00288 0.53988 293 O 17 px Ryd( 4p) 0.00010 1.18705 294 O 17 px Ryd( 5p) 0.00002 4.92439 295 O 17 py Val( 2p) 1.32627 -0.46183 296 O 17 py Ryd( 3p) 0.00073 0.43268 297 O 17 py Ryd( 4p) 0.00004 0.90689 298 O 17 py Ryd( 5p) 0.00002 4.67668 299 O 17 pz Val( 2p) 1.62601 -0.52520 300 O 17 pz Ryd( 3p) 0.00074 0.50216 301 O 17 pz Ryd( 4p) 0.00019 1.29654 302 O 17 pz Ryd( 5p) 0.00006 5.04889 303 O 17 dxy Ryd( 3d) 0.00107 1.33251 304 O 17 dxy Ryd( 4d) 0.00000 6.55329 305 O 17 dxz Ryd( 3d) 0.00796 1.72247 306 O 17 dxz Ryd( 4d) 0.00005 6.79001 307 O 17 dyz Ryd( 3d) 0.00622 1.44808 308 O 17 dyz Ryd( 4d) 0.00002 6.66215 309 O 17 dx2y2 Ryd( 3d) 0.00113 1.41352 310 O 17 dx2y2 Ryd( 4d) 0.00001 6.59758 311 O 17 dz2 Ryd( 3d) 0.00952 1.80601 312 O 17 dz2 Ryd( 4d) 0.00004 6.82181 313 H 18 S Val( 1S) 0.72400 -0.12293 314 H 18 S Ryd( 2S) 0.00064 0.76000 315 H 18 S Ryd( 3S) 0.00008 1.68230 316 H 18 px Ryd( 2p) 0.00015 2.20442 317 H 18 py Ryd( 2p) 0.00015 1.74539 318 H 18 pz Ryd( 2p) 0.00020 2.29197 319 H 19 S Val( 1S) 0.74198 -0.15499 320 H 19 S Ryd( 2S) 0.00060 0.48469 321 H 19 S Ryd( 3S) 0.00008 1.94518 322 H 19 px Ryd( 2p) 0.00011 1.81792 323 H 19 py Ryd( 2p) 0.00020 2.46656 324 H 19 pz Ryd( 2p) 0.00014 1.87626 325 H 20 S Val( 1S) 0.74614 -0.15585 326 H 20 S Ryd( 2S) 0.00058 0.47357 327 H 20 S Ryd( 3S) 0.00008 1.95379 328 H 20 px Ryd( 2p) 0.00012 1.85019 329 H 20 py Ryd( 2p) 0.00016 2.13533 330 H 20 pz Ryd( 2p) 0.00017 2.18160 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 9 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom O 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69732 1.99920 4.68524 0.01288 6.69732 C 2 0.75524 1.99941 3.21009 0.03526 5.24476 N 3 -0.62998 1.99941 5.61057 0.02000 7.62998 C 4 0.09257 1.99888 3.88520 0.02335 5.90743 C 5 -0.21120 1.99900 4.19300 0.01920 6.21120 C 6 -0.16244 1.99916 4.14347 0.01981 6.16244 C 7 -0.15774 1.99916 4.13942 0.01916 6.15774 C 8 -0.16226 1.99916 4.14330 0.01980 6.16226 C 9 -0.20877 1.99900 4.19044 0.01934 6.20877 H 10 0.22193 0.00000 0.77671 0.00137 0.77807 H 11 0.23220 0.00000 0.76655 0.00125 0.76780 H 12 0.23164 0.00000 0.76728 0.00108 0.76836 H 13 0.23209 0.00000 0.76666 0.00125 0.76791 H 14 0.22109 0.00000 0.77755 0.00136 0.77891 H 15 0.43352 0.00000 0.56496 0.00153 0.56648 H 16 0.43487 0.00000 0.56363 0.00150 0.56513 O 17 -0.40983 1.99970 6.37843 0.03170 8.40983 H 18 0.27477 0.00000 0.72400 0.00123 0.72523 H 19 0.25689 0.00000 0.74198 0.00113 0.74311 H 20 0.25275 0.00000 0.74614 0.00111 0.74725 ======================================================================= * Total * 1.00000 19.99209 51.77462 0.23330 72.00000 Natural Population -------------------------------------------------------- Core 19.99209 ( 99.9604% of 20) Valence 51.77462 ( 99.5666% of 52) Natural Minimal Basis 71.76670 ( 99.6760% of 72) Natural Rydberg Basis 0.23330 ( 0.3240% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.56)3d( 0.01) C 2 [core]2S( 0.86)2p( 2.35)3S( 0.01)4p( 0.02)4d( 0.01) N 3 [core]2S( 1.37)2p( 4.24)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.85)2p( 3.04)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 6 [core]2S( 0.96)2p( 3.19)4p( 0.01) C 7 [core]2S( 0.96)2p( 3.18)4p( 0.01) C 8 [core]2S( 0.96)2p( 3.19)4p( 0.01) C 9 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 10 1S( 0.78) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.78) H 15 1S( 0.56) H 16 1S( 0.56) O 17 [core]2S( 1.68)2p( 4.69)3d( 0.03) H 18 1S( 0.72) H 19 1S( 0.74) H 20 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 68.19563 3.80437 10 22 0 4 6 5 0.44 2(2) 1.90 68.19563 3.80437 10 22 0 4 6 5 0.44 3(1) 1.80 68.19563 3.80437 10 22 0 4 4 5 0.44 4(2) 1.80 68.19563 3.80437 10 22 0 4 4 5 0.44 5(1) 1.70 68.94345 3.05655 10 22 0 4 2 4 0.44 6(2) 1.70 68.94345 3.05655 10 22 0 4 2 4 0.44 7(1) 1.60 70.24373 1.75627 10 24 0 2 0 4 0.43 8(2) 1.60 70.24058 1.75942 10 24 0 2 0 4 0.44 9(3) 1.60 70.24373 1.75627 10 24 0 2 0 4 0.43 10(1) 1.50 70.24373 1.75627 10 24 0 2 0 4 0.43 11(2) 1.50 70.24058 1.75942 10 24 0 2 0 4 0.44 12(3) 1.50 70.24373 1.75627 10 24 0 2 0 4 0.43 13(1) 1.60 70.24373 1.75627 10 24 0 2 0 4 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 19.99209 ( 99.960% of 20) Valence Lewis 50.25164 ( 96.638% of 52) ================== ============================ Total Lewis 70.24373 ( 97.561% of 72) ----------------------------------------------------- Valence non-Lewis 1.62013 ( 2.250% of 72) Rydberg non-Lewis 0.13614 ( 0.189% of 72) ================== ============================ Total non-Lewis 1.75627 ( 2.439% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98503) BD ( 1) C 1 - C 2 ( 49.07%) 0.7005* C 1 s( 26.44%)p 2.77( 73.33%)d 0.01( 0.23%) 0.0002 0.5141 0.0113 -0.0036 -0.0001 0.8117 -0.0172 -0.0110 -0.0028 -0.0871 0.0019 0.0006 0.0000 0.2577 -0.0050 -0.0015 -0.0001 -0.0074 0.0001 0.0218 0.0002 -0.0016 -0.0005 0.0366 -0.0006 -0.0195 0.0017 ( 50.93%) 0.7137* C 2 s( 44.36%)p 1.25( 55.61%)d 0.00( 0.03%) 0.0001 0.6658 0.0170 -0.0009 0.0007 -0.7116 -0.0009 0.0062 0.0064 0.0698 0.0016 -0.0021 -0.0004 -0.2107 -0.0157 0.0098 -0.0000 -0.0025 0.0007 0.0123 -0.0009 0.0005 0.0003 0.0082 -0.0030 -0.0101 0.0011 2. (1.97456) BD ( 1) C 1 - H 18 ( 63.45%) 0.7965* C 1 s( 25.57%)p 2.91( 74.34%)d 0.00( 0.09%) -0.0002 0.5057 -0.0020 0.0023 0.0005 -0.5411 0.0049 -0.0071 -0.0008 -0.1031 -0.0033 -0.0000 -0.0002 0.6631 0.0162 0.0015 0.0005 0.0022 0.0015 -0.0173 -0.0075 -0.0075 -0.0001 0.0089 0.0001 0.0196 0.0010 ( 36.55%) 0.6046* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0004 0.0094 0.0017 -0.0119 3. (1.95979) BD ( 1) C 1 - H 19 ( 62.29%) 0.7892* C 1 s( 23.89%)p 3.18( 75.97%)d 0.01( 0.14%) -0.0002 0.4887 -0.0033 0.0011 -0.0002 -0.1145 0.0213 -0.0037 0.0006 0.7929 0.0037 0.0003 0.0011 -0.3426 -0.0047 -0.0020 0.0001 0.0118 -0.0078 0.0014 -0.0004 -0.0237 -0.0003 -0.0226 -0.0045 -0.0115 0.0004 ( 37.71%) 0.6141* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0002 0.0039 -0.0133 0.0054 4. (1.96338) BD ( 1) C 1 - H 20 ( 62.14%) 0.7883* C 1 s( 24.07%)p 3.15( 75.79%)d 0.01( 0.14%) -0.0002 0.4906 -0.0027 0.0005 -0.0003 -0.1789 0.0209 -0.0042 0.0003 -0.5924 -0.0036 0.0008 -0.0011 -0.6119 -0.0056 -0.0017 -0.0000 -0.0086 0.0079 0.0005 0.0025 0.0320 0.0013 -0.0135 -0.0024 0.0077 0.0014 ( 37.86%) 0.6153* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0002 0.0055 0.0099 0.0099 5. (1.97960) BD ( 1) C 2 - N 3 ( 30.62%) 0.5533* C 2 s( 21.24%)p 3.70( 78.66%)d 0.00( 0.11%) 0.0001 0.4605 0.0161 0.0074 0.0012 0.6216 0.0039 -0.0052 -0.0100 0.0464 -0.0008 -0.0012 -0.0004 -0.6306 0.0103 0.0077 0.0063 0.0033 0.0005 -0.0302 0.0003 -0.0006 0.0010 0.0048 -0.0068 0.0080 -0.0003 ( 69.38%) 0.8330* N 3 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) -0.0000 0.4766 -0.0068 -0.0020 -0.0002 -0.5629 -0.0016 0.0117 0.0017 -0.0476 -0.0005 0.0001 0.0001 0.6728 0.0117 -0.0024 0.0001 0.0021 -0.0002 -0.0251 0.0028 -0.0014 0.0001 0.0099 -0.0009 0.0058 -0.0007 6. (1.99642) BD ( 1) C 2 - O 17 ( 33.37%) 0.5777* C 2 s( 34.47%)p 1.90( 65.40%)d 0.00( 0.13%) 0.0001 0.5851 -0.0488 -0.0032 -0.0032 0.3201 -0.0120 -0.0045 -0.0002 -0.1111 0.0094 0.0015 -0.0006 0.7314 -0.0620 -0.0088 0.0053 -0.0033 0.0008 0.0244 -0.0029 -0.0069 0.0019 0.0012 -0.0038 0.0232 -0.0059 ( 66.63%) 0.8163* O 17 s( 45.41%)p 1.19( 53.97%)d 0.01( 0.63%) 0.0000 0.6737 -0.0116 -0.0031 -0.0002 -0.2767 0.0031 -0.0024 0.0008 0.1099 -0.0011 0.0006 -0.0003 -0.6715 0.0065 -0.0045 0.0021 -0.0076 -0.0004 0.0483 0.0023 -0.0180 -0.0009 0.0073 0.0004 0.0592 0.0026 7. (1.98821) BD ( 2) C 2 - O 17 ( 34.54%) 0.5877* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 -0.0025 -0.0001 -0.0001 -0.0000 0.0570 0.0015 0.0004 0.0003 0.9891 0.0209 0.0129 0.0118 0.1272 0.0028 0.0015 0.0014 0.0174 0.0027 0.0041 0.0006 0.0327 0.0025 0.0067 0.0009 0.0076 0.0005 ( 65.46%) 0.8091* O 17 s( 0.00%)p 1.00( 99.48%)d 0.01( 0.52%) -0.0000 -0.0029 -0.0002 -0.0002 0.0000 0.0576 -0.0010 0.0000 -0.0002 0.9864 -0.0155 0.0012 -0.0026 0.1348 -0.0020 0.0005 -0.0005 -0.0247 -0.0006 -0.0075 -0.0000 -0.0643 -0.0001 -0.0115 -0.0001 -0.0153 -0.0001 8. (1.99073) BD ( 1) N 3 - C 4 ( 65.28%) 0.8080* N 3 s( 33.77%)p 1.96( 66.14%)d 0.00( 0.09%) 0.0000 0.5811 -0.0033 0.0049 0.0001 0.7774 0.0015 -0.0072 -0.0000 -0.0073 -0.0012 0.0004 -0.0000 0.2384 0.0077 -0.0044 0.0008 -0.0004 0.0000 0.0117 -0.0001 0.0000 0.0001 0.0245 0.0003 -0.0140 -0.0006 ( 34.72%) 0.5892* C 4 s( 23.07%)p 3.33( 76.86%)d 0.00( 0.07%) -0.0001 0.4801 -0.0131 0.0025 -0.0011 -0.8420 0.0197 0.0065 0.0061 0.0070 -0.0009 0.0002 0.0002 -0.2424 0.0185 0.0004 -0.0013 -0.0001 -0.0003 0.0017 0.0108 0.0007 -0.0002 0.0006 0.0220 -0.0054 -0.0103 9. (1.98358) BD ( 1) N 3 - H 15 ( 71.91%) 0.8480* N 3 s( 21.86%)p 3.57( 77.97%)d 0.01( 0.16%) -0.0001 0.4675 0.0066 -0.0012 -0.0000 -0.2043 0.0053 -0.0021 0.0000 0.7318 -0.0028 0.0047 0.0011 -0.4498 0.0099 -0.0062 0.0002 -0.0078 -0.0023 0.0086 0.0004 -0.0312 -0.0019 -0.0226 -0.0014 -0.0041 0.0018 ( 28.09%) 0.5300* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 0.0004 0.0009 -0.0153 0.0096 10. (1.98242) BD ( 1) N 3 - H 16 ( 71.96%) 0.8483* N 3 s( 21.61%)p 3.62( 78.22%)d 0.01( 0.17%) 0.0001 -0.4648 -0.0068 0.0016 -0.0000 0.1893 -0.0051 0.0028 -0.0001 0.6781 -0.0022 0.0039 0.0011 0.5351 -0.0106 0.0066 -0.0001 -0.0059 -0.0022 -0.0088 -0.0005 -0.0343 -0.0014 0.0193 0.0012 -0.0028 -0.0019 ( 28.04%) 0.5295* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0033 -0.0005 -0.0007 -0.0140 -0.0112 11. (1.97325) BD ( 1) C 4 - C 5 ( 51.45%) 0.7173* C 4 s( 38.37%)p 1.60( 61.57%)d 0.00( 0.06%) 0.0000 0.6194 0.0024 -0.0010 0.0003 0.3174 0.0119 -0.0017 -0.0002 0.7025 -0.0076 -0.0053 -0.0000 0.1454 0.0044 -0.0027 0.0001 0.0016 0.0123 0.0066 0.0015 0.0027 0.0057 -0.0035 -0.0117 -0.0134 -0.0067 ( 48.55%) 0.6968* C 5 s( 34.67%)p 1.88( 65.20%)d 0.00( 0.13%) 0.0001 0.5887 -0.0095 0.0029 0.0008 -0.3979 0.0320 0.0035 0.0024 -0.6817 -0.0029 0.0127 -0.0027 -0.1664 0.0102 0.0015 0.0006 0.0134 0.0100 0.0107 -0.0018 0.0088 0.0027 -0.0143 -0.0043 -0.0246 0.0020 12. (1.97331) BD ( 1) C 4 - C 9 ( 51.47%) 0.7174* C 4 s( 38.42%)p 1.60( 61.52%)d 0.00( 0.06%) 0.0000 0.6198 0.0025 -0.0012 0.0003 0.3307 0.0115 -0.0016 -0.0002 -0.7086 0.0075 0.0056 0.0001 0.0589 0.0057 -0.0021 -0.0000 -0.0025 -0.0128 0.0064 0.0000 0.0008 -0.0026 -0.0037 -0.0118 -0.0135 -0.0076 ( 48.53%) 0.6967* C 9 s( 34.66%)p 1.88( 65.21%)d 0.00( 0.13%) 0.0001 0.5887 -0.0096 0.0028 0.0008 -0.4112 0.0321 0.0039 0.0023 0.6892 0.0025 -0.0126 0.0026 -0.0816 0.0104 -0.0002 0.0009 -0.0150 -0.0100 0.0092 -0.0030 -0.0014 -0.0026 -0.0145 -0.0043 -0.0258 0.0013 13. (1.70784) BD ( 2) C 4 - C 9 ( 54.69%) 0.7395* C 4 s( 0.02%)p99.99( 99.96%)d 0.93( 0.02%) 0.0002 -0.0107 -0.0016 -0.0089 -0.0017 -0.2819 -0.0110 -0.0009 0.0016 -0.0613 0.0008 0.0022 0.0010 0.9570 0.0179 0.0091 0.0052 0.0014 0.0023 0.0029 0.0060 -0.0027 -0.0087 0.0001 -0.0012 -0.0066 0.0020 ( 45.31%) 0.6732* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0018 -0.0048 -0.0035 -0.0003 -0.2886 -0.0010 -0.0008 -0.0014 -0.0578 -0.0009 -0.0036 -0.0000 0.9553 0.0049 0.0162 0.0033 -0.0049 -0.0019 -0.0041 -0.0001 0.0178 0.0064 0.0045 -0.0011 -0.0038 0.0031 14. (1.97323) BD ( 1) C 5 - C 6 ( 51.21%) 0.7156* C 5 s( 36.28%)p 1.75( 63.62%)d 0.00( 0.10%) -0.0001 0.6021 -0.0164 -0.0011 0.0002 0.7615 -0.0122 -0.0096 0.0009 0.0189 -0.0382 0.0057 -0.0015 0.2328 -0.0066 -0.0029 0.0004 -0.0096 0.0019 0.0153 0.0023 -0.0007 -0.0005 0.0121 0.0108 -0.0210 0.0029 ( 48.79%) 0.6985* C 6 s( 34.96%)p 1.86( 64.92%)d 0.00( 0.12%) 0.0001 0.5911 -0.0144 -0.0002 0.0000 -0.7691 0.0165 -0.0115 -0.0004 0.0354 -0.0428 -0.0038 -0.0022 -0.2329 0.0023 -0.0040 -0.0003 0.0042 -0.0017 0.0185 0.0004 0.0033 -0.0019 0.0157 0.0106 -0.0217 0.0050 15. (1.64610) BD ( 2) C 5 - C 6 ( 51.72%) 0.7192* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 -0.0010 -0.0009 0.0002 -0.2904 -0.0044 -0.0026 -0.0009 -0.0632 -0.0016 -0.0011 -0.0002 0.9543 0.0159 0.0173 0.0029 0.0037 -0.0006 0.0067 0.0074 -0.0123 -0.0007 -0.0022 -0.0029 0.0004 0.0054 ( 48.28%) 0.6948* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0014 -0.0009 -0.0004 -0.2913 -0.0018 0.0028 -0.0009 -0.0611 -0.0002 0.0014 0.0002 0.9543 0.0086 -0.0147 0.0022 0.0047 0.0004 -0.0117 -0.0050 -0.0114 -0.0001 0.0033 0.0016 -0.0092 -0.0023 16. (1.97643) BD ( 1) C 5 - H 14 ( 61.05%) 0.7814* C 5 s( 28.90%)p 2.46( 71.05%)d 0.00( 0.05%) -0.0003 0.5372 0.0210 -0.0017 -0.0009 -0.4190 -0.0234 0.0014 0.0009 0.7267 -0.0004 0.0017 -0.0034 -0.0794 -0.0079 -0.0001 -0.0001 -0.0104 -0.0106 0.0055 -0.0020 -0.0027 -0.0019 -0.0033 -0.0064 -0.0120 -0.0019 ( 38.95%) 0.6241* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0008 0.0095 -0.0189 0.0015 17. (1.97977) BD ( 1) C 6 - C 7 ( 50.28%) 0.7091* C 6 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0001 0.5985 -0.0119 -0.0004 -0.0002 0.4046 -0.0418 0.0021 -0.0013 -0.6844 -0.0065 -0.0116 -0.0003 0.0794 -0.0132 -0.0001 -0.0003 -0.0121 -0.0087 0.0074 -0.0035 0.0002 -0.0030 -0.0157 -0.0031 -0.0234 0.0033 ( 49.72%) 0.7051* C 7 s( 35.39%)p 1.82( 64.50%)d 0.00( 0.11%) 0.0001 0.5948 -0.0117 0.0001 0.0003 -0.3703 -0.0254 0.0086 -0.0013 0.7079 -0.0347 -0.0082 -0.0008 -0.0677 -0.0100 0.0021 -0.0005 -0.0185 -0.0074 0.0101 -0.0045 -0.0026 -0.0023 -0.0063 -0.0057 -0.0230 0.0033 18. (1.97805) BD ( 1) C 6 - H 13 ( 61.61%) 0.7849* C 6 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) -0.0004 0.5388 0.0210 0.0002 0.0001 0.3958 0.0054 -0.0022 -0.0007 0.7238 0.0175 -0.0035 -0.0009 0.1669 0.0026 -0.0008 -0.0003 0.0137 0.0074 0.0021 0.0007 0.0054 0.0030 -0.0088 -0.0050 -0.0070 -0.0031 ( 38.39%) 0.6196* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0099 -0.0177 -0.0041 19. (1.97980) BD ( 1) C 7 - C 8 ( 49.72%) 0.7052* C 7 s( 35.40%)p 1.82( 64.48%)d 0.00( 0.11%) 0.0001 0.5949 -0.0117 0.0001 0.0003 -0.3568 -0.0260 0.0085 -0.0013 -0.7012 0.0352 0.0081 0.0008 -0.1541 -0.0057 0.0031 -0.0004 0.0169 0.0077 0.0122 -0.0036 0.0084 0.0022 -0.0062 -0.0058 -0.0218 0.0038 ( 50.28%) 0.7091* C 8 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0001 0.5986 -0.0120 -0.0004 -0.0002 0.3911 -0.0420 0.0018 -0.0013 0.6771 0.0073 0.0116 0.0004 0.1642 -0.0123 0.0013 -0.0003 0.0105 0.0090 0.0087 -0.0025 0.0069 0.0025 -0.0158 -0.0032 -0.0227 0.0039 20. (1.61106) BD ( 2) C 7 - C 8 ( 49.46%) 0.7033* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0001 -0.0005 -0.0001 -0.0000 -0.2915 -0.0034 -0.0045 -0.0008 -0.0613 -0.0006 -0.0001 -0.0001 0.9541 0.0119 0.0132 0.0030 0.0029 0.0012 -0.0174 -0.0003 -0.0049 -0.0039 0.0055 -0.0001 -0.0112 -0.0004 ( 50.54%) 0.7109* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0001 -0.0011 0.0008 -0.0001 -0.2926 -0.0035 0.0044 -0.0007 -0.0622 -0.0010 0.0002 -0.0002 0.9538 0.0128 -0.0124 0.0031 -0.0053 -0.0011 -0.0059 0.0025 0.0195 0.0029 0.0029 -0.0004 -0.0013 0.0022 21. (1.97808) BD ( 1) C 7 - H 12 ( 61.59%) 0.7848* C 7 s( 29.08%)p 2.44( 70.87%)d 0.00( 0.05%) -0.0004 0.5389 0.0191 -0.0002 -0.0005 0.8050 0.0176 0.0040 -0.0012 -0.0073 -0.0001 -0.0000 0.0000 0.2455 0.0053 0.0012 -0.0003 -0.0002 -0.0001 0.0084 0.0044 -0.0003 -0.0002 0.0162 0.0085 -0.0055 -0.0025 ( 38.41%) 0.6198* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0010 -0.0197 0.0002 -0.0060 22. (1.97323) BD ( 1) C 8 - C 9 ( 48.80%) 0.6986* C 8 s( 34.95%)p 1.86( 64.92%)d 0.00( 0.12%) 0.0001 0.5910 -0.0143 -0.0001 0.0000 -0.7683 0.0155 -0.0116 -0.0005 -0.0214 0.0425 0.0040 0.0022 -0.2371 0.0075 -0.0035 -0.0000 -0.0060 0.0021 0.0180 0.0006 -0.0002 -0.0005 0.0157 0.0106 -0.0220 0.0050 ( 51.20%) 0.7156* C 9 s( 36.26%)p 1.76( 63.64%)d 0.00( 0.10%) -0.0001 0.6019 -0.0164 -0.0008 0.0002 0.7622 -0.0129 -0.0094 0.0009 -0.0325 0.0386 -0.0055 0.0014 0.2293 -0.0018 -0.0035 0.0005 0.0081 -0.0016 0.0163 0.0022 0.0040 -0.0014 0.0120 0.0109 -0.0205 0.0026 23. (1.97804) BD ( 1) C 8 - H 11 ( 61.62%) 0.7850* C 8 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) 0.0004 -0.5388 -0.0210 -0.0002 -0.0001 -0.4096 -0.0058 0.0023 0.0008 0.7311 0.0176 -0.0035 -0.0009 -0.0781 -0.0004 0.0003 0.0002 0.0142 0.0076 -0.0004 0.0001 0.0027 0.0017 0.0088 0.0049 0.0079 0.0036 ( 38.38%) 0.6195* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0102 -0.0179 0.0020 24. (1.97634) BD ( 1) C 9 - H 10 ( 61.09%) 0.7816* C 9 s( 28.93%)p 2.46( 71.03%)d 0.00( 0.05%) 0.0003 -0.5374 -0.0210 0.0018 0.0010 0.4058 0.0233 -0.0012 -0.0009 0.7195 -0.0007 0.0020 -0.0034 0.1650 0.0083 0.0004 -0.0003 -0.0093 -0.0106 -0.0067 0.0009 -0.0057 -0.0030 0.0030 0.0065 0.0111 0.0014 ( 38.91%) 0.6238* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0009 -0.0008 -0.0092 -0.0188 -0.0037 25. (1.99920) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 -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 26. (1.99941) CR ( 1) C 2 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. (1.99941) CR ( 1) N 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 0.0000 -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 28. (1.99888) CR ( 1) C 4 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 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99900) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 30. (1.99917) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0001 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 31. (1.99916) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 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 32. (1.99916) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0001 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 33. (1.99900) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 34. (1.99970) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 35. (1.97652) LP ( 1) O 17 s( 54.43%)p 0.83( 45.41%)d 0.00( 0.16%) -0.0005 0.7377 0.0070 0.0018 0.0001 0.2958 0.0006 -0.0014 0.0020 -0.0967 -0.0007 -0.0005 -0.0006 0.5976 0.0043 0.0045 0.0034 0.0042 0.0000 -0.0250 0.0001 0.0092 0.0000 -0.0071 -0.0003 -0.0290 0.0001 36. (1.76685) LP ( 2) O 17 s( 0.12%)p99.99( 99.48%)d 3.45( 0.40%) -0.0000 0.0338 0.0027 0.0034 -0.0001 -0.9099 -0.0108 0.0051 0.0000 -0.0025 0.0004 0.0002 -0.0001 0.4083 0.0030 -0.0041 0.0011 -0.0083 0.0003 0.0444 -0.0019 0.0037 -0.0002 0.0202 -0.0004 -0.0393 0.0018 37. (0.00174) RY*( 1) C 1 s( 1.52%)p61.91( 94.32%)d 2.73( 4.16%) 0.0000 0.0026 -0.0409 0.1164 -0.0003 0.0053 -0.2464 -0.0085 -0.0533 0.0042 -0.1307 -0.0080 0.0109 -0.0215 0.9263 0.0377 -0.0471 0.0157 0.0105 -0.1226 -0.0952 0.0297 -0.0180 0.0713 0.0361 -0.0937 0.0281 38. (0.00078) RY*( 2) C 1 s( 21.35%)p 2.27( 48.49%)d 1.41( 30.16%) 0.0000 0.0110 0.4522 0.0943 0.0033 -0.0101 -0.6684 0.0244 0.1204 0.0029 0.0734 -0.0120 -0.0016 -0.0122 -0.0779 0.1047 -0.0145 -0.0019 -0.0049 0.2326 -0.1062 -0.0873 0.0478 -0.2045 0.0935 0.3792 -0.1785 39. (0.00038) RY*( 3) C 1 s( 0.22%)p99.99( 73.33%)d99.99( 26.45%) -0.0000 -0.0008 -0.0213 0.0411 0.0074 0.0062 0.1421 0.0067 0.0318 -0.0236 0.8066 -0.1722 0.0603 -0.0024 0.1596 -0.0422 -0.0184 0.0145 -0.3464 -0.0354 -0.0661 -0.3543 0.0040 -0.0932 -0.0487 -0.0051 -0.0454 40. (0.00029) RY*( 4) C 1 s( 2.38%)p19.69( 46.87%)d21.32( 50.75%) 0.0000 0.0028 0.1092 0.1051 -0.0284 -0.0420 -0.4456 0.1319 -0.2500 -0.0016 0.1224 0.0029 0.0076 -0.0151 -0.1829 -0.3473 0.1384 -0.0289 -0.0581 0.0514 -0.0136 -0.0225 -0.0191 0.4024 -0.0899 -0.5381 0.2003 41. (0.00022) RY*( 5) C 1 s( 26.37%)p 2.18( 57.58%)d 0.61( 16.04%) -0.0000 -0.0026 0.2685 0.4376 0.0113 0.0143 0.3773 0.3757 -0.1137 -0.0031 -0.1313 0.0697 0.0066 0.0101 0.0864 -0.4967 0.0523 -0.0232 0.0776 0.1788 -0.2560 -0.0640 0.0684 -0.1491 -0.0023 0.1581 0.0183 42. (0.00010) RY*( 6) C 1 s( 16.13%)p 4.75( 76.63%)d 0.45( 7.23%) 43. (0.00010) RY*( 7) C 1 s( 0.14%)p99.99( 27.71%)d99.99( 72.15%) 44. (0.00003) RY*( 8) C 1 s( 18.96%)p 0.35( 6.63%)d 3.93( 74.41%) 45. (0.00003) RY*( 9) C 1 s( 0.10%)p99.99( 22.33%)d99.99( 77.57%) 46. (0.00004) RY*(10) C 1 s( 11.20%)p 6.08( 68.07%)d 1.85( 20.73%) 47. (0.00001) RY*(11) C 1 s( 19.44%)p 0.45( 8.77%)d 3.69( 71.79%) 48. (0.00000) RY*(12) C 1 s( 2.69%)p33.94( 91.18%)d 2.28( 6.14%) 49. (0.00000) RY*(13) C 1 s( 48.97%)p 1.01( 49.25%)d 0.04( 1.79%) 50. (0.00000) RY*(14) C 1 s( 0.57%)p 7.93( 4.49%)d99.99( 94.94%) 51. (0.00000) RY*(15) C 1 s( 0.02%)p99.99( 72.91%)d99.99( 27.07%) 52. (0.00000) RY*(16) C 1 s( 4.86%)p 1.26( 6.13%)d18.32( 89.01%) 53. (0.00000) RY*(17) C 1 s( 0.14%)p99.99( 94.72%)d36.27( 5.13%) 54. (0.00000) RY*(18) C 1 s( 0.14%)p28.92( 3.98%)d99.99( 95.89%) 55. (0.00001) RY*(19) C 1 s( 26.36%)p 1.58( 41.58%)d 1.22( 32.06%) 56. (0.00000) RY*(20) C 1 s( 1.02%)p 1.68( 1.71%)d95.69( 97.27%) 57. (0.00000) RY*(21) C 1 s( 96.94%)p 0.02( 2.15%)d 0.01( 0.91%) 58. (0.00000) RY*(22) C 1 s( 0.53%)p 3.27( 1.72%)d99.99( 97.75%) 59. (0.01818) RY*( 1) C 2 s( 15.36%)p 5.50( 84.54%)d 0.01( 0.10%) -0.0000 0.0413 0.3892 -0.0029 -0.0205 0.0096 0.4239 0.0047 -0.0032 -0.0088 -0.1327 0.0032 0.0014 0.0638 0.8020 -0.0194 -0.0127 -0.0022 -0.0035 0.0093 0.0125 -0.0014 -0.0072 0.0078 0.0093 -0.0010 0.0225 60. (0.00494) RY*( 2) C 2 s( 0.64%)p93.73( 60.01%)d61.46( 39.35%) -0.0000 0.0114 -0.0028 0.0768 -0.0190 -0.0179 -0.6451 -0.0641 -0.0757 -0.0023 -0.0112 -0.0178 -0.0043 0.0268 0.3528 0.2118 0.0568 0.0852 0.0007 -0.5157 0.0295 -0.0258 0.0154 -0.1264 -0.0524 0.3147 -0.0276 61. (0.00189) RY*( 3) C 2 s( 7.40%)p 6.15( 45.54%)d 6.36( 47.06%) 0.0000 0.0059 0.2577 -0.0857 -0.0161 0.0261 -0.6065 0.2089 -0.0127 -0.0008 -0.0117 -0.0034 0.0128 0.0021 0.1792 -0.0086 -0.1029 -0.0928 -0.0065 0.5262 -0.0094 0.0219 -0.0157 0.1876 0.0841 -0.3767 0.0068 62. (0.00110) RY*( 4) C 2 s( 0.01%)p 1.00( 48.66%)d 1.05( 51.33%) 0.0000 0.0000 -0.0043 0.0084 -0.0012 -0.0027 0.0183 -0.0168 0.0029 -0.0386 0.5970 -0.2783 0.1970 -0.0054 0.0913 -0.0534 0.0249 0.3641 0.0799 0.0993 0.0235 0.5640 0.1135 0.1256 0.0245 0.1282 0.0133 63. (0.00093) RY*( 5) C 2 s( 9.23%)p 5.14( 47.39%)d 4.70( 43.38%) -0.0000 0.0010 0.2354 -0.1919 0.0085 0.0095 0.1173 -0.0573 -0.1121 -0.0053 0.0096 -0.1053 0.0353 0.0330 -0.1696 0.6047 -0.1904 0.0309 -0.0052 -0.3784 -0.0206 0.0987 -0.0469 0.2834 0.1150 -0.4113 0.1209 64. (0.00054) RY*( 6) C 2 s( 48.08%)p 0.42( 20.20%)d 0.66( 31.72%) 0.0000 -0.0069 0.6562 -0.2190 0.0466 0.0043 0.0003 0.0674 -0.1957 0.0005 0.2878 -0.0087 0.0294 0.0094 -0.2713 -0.0247 -0.0326 -0.2400 -0.0857 0.0211 0.0311 -0.0767 -0.0168 -0.3959 -0.0355 0.2938 0.0182 65. (0.00047) RY*( 7) C 2 s( 7.00%)p 6.48( 45.40%)d 6.80( 47.59%) 0.0000 -0.0032 0.2247 -0.1392 0.0118 0.0015 -0.0274 0.0607 -0.1036 -0.0046 -0.6271 -0.0661 -0.0436 0.0004 -0.1979 0.0040 0.0137 0.5769 0.1251 0.1359 0.0386 0.2132 0.0924 -0.0635 0.0367 0.2170 0.0325 66. (0.00023) RY*( 8) C 2 s( 5.80%)p14.65( 84.97%)d 1.59( 9.22%) 0.0000 -0.0016 0.1772 -0.1304 -0.0980 -0.0005 -0.0986 -0.8621 0.2153 -0.0018 0.0852 0.1861 -0.0119 -0.0021 -0.0235 -0.0887 0.0035 0.1915 0.0100 0.1170 0.0463 -0.1627 -0.0629 0.0770 -0.0091 -0.0415 0.0381 67. (0.00021) RY*( 9) C 2 s( 0.59%)p63.69( 37.55%)d99.99( 61.87%) -0.0000 -0.0001 0.0376 0.0617 -0.0259 0.0004 -0.0566 -0.3032 0.0921 0.0058 -0.3234 -0.3840 -0.0673 0.0019 -0.0420 -0.1130 -0.0266 -0.5586 -0.1363 -0.0356 0.0198 0.4879 0.1994 0.0478 -0.0415 0.0587 0.0334 68. (0.00008) RY*(10) C 2 s( 49.47%)p 0.53( 26.27%)d 0.49( 24.26%) 69. (0.00005) RY*(11) C 2 s( 3.54%)p17.39( 61.47%)d 9.90( 35.00%) 70. (0.00003) RY*(12) C 2 s( 15.60%)p 2.69( 41.92%)d 2.72( 42.48%) 71. (0.00003) RY*(13) C 2 s( 18.44%)p 1.57( 28.94%)d 2.85( 52.62%) 72. (0.00001) RY*(14) C 2 s( 0.64%)p 4.37( 2.79%)d99.99( 96.57%) 73. (0.00000) RY*(15) C 2 s( 83.29%)p 0.01( 1.02%)d 0.19( 15.69%) 74. (0.00000) RY*(16) C 2 s( 0.63%)p 6.02( 3.78%)d99.99( 95.59%) 75. (0.00000) RY*(17) C 2 s( 20.96%)p 3.31( 69.38%)d 0.46( 9.66%) 76. (0.00000) RY*(18) C 2 s( 0.12%)p38.69( 4.75%)d99.99( 95.13%) 77. (0.00000) RY*(19) C 2 s( 1.94%)p41.60( 80.68%)d 8.96( 17.38%) 78. (0.00000) RY*(20) C 2 s( 10.19%)p 0.66( 6.69%)d 8.16( 83.13%) 79. (0.00000) RY*(21) C 2 s( 0.07%)p99.99( 97.46%)d34.97( 2.47%) 80. (0.00000) RY*(22) C 2 s( 0.93%)p 1.14( 1.07%)d99.99( 98.00%) 81. (0.00361) RY*( 1) N 3 s( 1.96%)p46.98( 92.21%)d 2.97( 5.83%) -0.0000 -0.0011 0.0623 0.1253 -0.0067 0.0001 0.7787 0.0677 -0.0192 -0.0014 -0.5196 -0.0162 -0.0072 -0.0009 -0.1678 -0.1109 0.0008 0.0885 0.0517 -0.0982 -0.1199 -0.0287 0.0465 0.0886 0.0559 0.0876 -0.0462 82. (0.00316) RY*( 2) N 3 s( 0.74%)p99.99( 93.02%)d 8.39( 6.23%) -0.0000 -0.0008 0.0327 0.0796 -0.0044 0.0020 0.4952 0.0734 -0.0109 -0.0001 0.8205 0.0424 0.0134 -0.0013 -0.0243 -0.0615 0.0010 -0.1579 -0.0668 -0.1211 -0.0792 -0.0244 -0.0663 0.0575 0.0350 0.0360 -0.0341 83. (0.00192) RY*( 3) N 3 s( 3.87%)p10.49( 40.62%)d14.34( 55.51%) -0.0000 0.0113 0.1947 0.0258 0.0025 -0.0057 -0.0078 -0.3054 -0.0376 -0.0017 0.0755 -0.0049 0.0045 0.0260 -0.5502 0.0113 -0.0465 -0.0406 -0.0058 0.5639 -0.0548 -0.0259 -0.0093 -0.2672 -0.0013 0.4003 0.0024 84. (0.00085) RY*( 4) N 3 s( 3.14%)p21.79( 68.31%)d 9.11( 28.56%) 0.0000 0.0153 0.0813 0.1565 -0.0035 0.0037 -0.2585 0.2617 0.0202 0.0022 0.0394 -0.0311 -0.0018 -0.0145 -0.7343 -0.0721 0.0115 0.1025 -0.0020 -0.4487 -0.1125 0.0306 -0.0207 0.0583 0.0251 -0.1994 0.1260 85. (0.00049) RY*( 5) N 3 s( 0.02%)p99.99( 29.74%)d99.99( 70.24%) 0.0000 -0.0010 0.0106 0.0105 -0.0001 -0.0009 0.0286 -0.0506 0.0041 0.0028 0.1117 0.5013 -0.1660 0.0007 0.0376 0.0334 -0.0102 0.8007 -0.2339 0.0599 -0.0096 -0.0383 0.0289 -0.0083 0.0081 -0.0221 -0.0002 86. (0.00044) RY*( 6) N 3 s( 4.29%)p 7.43( 31.88%)d14.87( 63.83%) 0.0000 -0.0038 0.2007 0.0456 -0.0238 -0.0296 0.0265 -0.5437 -0.0453 0.0016 0.0137 -0.0167 -0.0007 -0.0064 -0.0751 -0.1156 -0.0047 -0.0399 -0.0035 0.1828 -0.0136 0.0571 -0.0266 0.5861 -0.0481 -0.4922 0.1054 87. (0.00027) RY*( 7) N 3 s( 46.67%)p 0.31( 14.36%)d 0.84( 38.97%) 0.0000 0.0010 -0.4335 0.5279 -0.0061 -0.0063 -0.1703 -0.0619 -0.1586 0.0091 0.0178 -0.1156 -0.0379 -0.0185 0.0282 -0.2629 0.0096 0.0675 -0.0908 -0.0078 0.0033 0.0834 0.0187 0.3841 -0.0540 0.4356 -0.1712 88. (0.00021) RY*( 8) N 3 s( 6.30%)p 1.28( 8.08%)d13.59( 85.62%) -0.0000 0.0000 -0.0490 0.2461 0.0042 -0.0005 -0.0495 -0.1324 0.0056 -0.0429 -0.0091 0.1210 0.2075 -0.0042 0.0161 0.0004 0.0308 -0.0304 0.1700 -0.0668 0.0460 -0.9001 -0.0266 -0.0632 0.0102 -0.0680 -0.0097 89. (0.00018) RY*( 9) N 3 s( 24.87%)p 1.50( 37.40%)d 1.52( 37.73%) -0.0000 -0.0005 0.1411 0.4769 0.0371 0.0081 0.0432 -0.4626 0.3090 0.0100 -0.0197 0.0553 -0.0457 0.0080 0.0844 0.2231 0.0026 -0.0519 0.0122 -0.3661 0.2500 0.2515 0.0154 -0.3275 -0.0285 0.0344 0.0719 90. (0.00013) RY*(10) N 3 s( 1.27%)p53.01( 67.49%)d24.54( 31.24%) -0.0000 -0.0018 0.0828 -0.0762 0.0080 0.0032 0.0412 -0.1039 0.1360 0.0010 0.0722 -0.7866 0.1013 0.0038 0.0575 -0.0776 0.0165 0.4208 -0.2587 -0.0383 0.0382 -0.1350 -0.1745 -0.1143 0.0066 -0.0331 -0.0512 91. (0.00004) RY*(11) N 3 s( 14.51%)p 2.64( 38.33%)d 3.25( 47.16%) 92. (0.00003) RY*(12) N 3 s( 14.25%)p 3.96( 56.43%)d 2.06( 29.32%) 93. (0.00002) RY*(13) N 3 s( 40.24%)p 1.30( 52.30%)d 0.19( 7.46%) 94. (0.00001) RY*(14) N 3 s( 0.20%)p25.64( 5.08%)d99.99( 94.72%) 95. (0.00000) RY*(15) N 3 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.23%) 96. (0.00000) RY*(16) N 3 s( 1.11%)p35.57( 39.38%)d53.77( 59.52%) 97. (0.00000) RY*(17) N 3 s( 27.60%)p 1.23( 33.93%)d 1.39( 38.47%) 98. (0.00001) RY*(18) N 3 s( 3.19%)p 1.98( 6.30%)d28.40( 90.51%) 99. (0.00000) RY*(19) N 3 s( 2.31%)p38.25( 88.42%)d 4.01( 9.27%) 100. (0.00000) RY*(20) N 3 s( 1.17%)p 1.78( 2.08%)d82.95( 96.76%) 101. (0.00000) RY*(21) N 3 s( 0.56%)p99.99( 92.79%)d11.81( 6.64%) 102. (0.00000) RY*(22) N 3 s( 2.10%)p 1.06( 2.22%)d45.62( 95.68%) 103. (0.00537) RY*( 1) C 4 s( 0.54%)p99.99( 89.42%)d18.42( 10.04%) -0.0000 -0.0169 0.0646 0.0315 -0.0013 -0.0027 0.9321 0.0300 0.0069 -0.0007 0.0572 0.0014 0.0012 0.0139 -0.1435 0.0181 -0.0027 -0.0077 0.0085 0.0763 -0.1119 -0.0255 0.0100 0.1495 -0.1802 0.1620 0.0100 104. (0.00488) RY*( 2) C 4 s( 0.01%)p 1.00( 92.20%)d 0.08( 7.79%) -0.0000 -0.0007 0.0077 0.0035 0.0003 -0.0002 0.0472 0.0019 -0.0005 -0.0064 -0.9500 0.1128 0.0455 0.0015 -0.0481 0.0106 0.0039 0.1944 -0.1935 0.0089 -0.0164 0.0309 -0.0339 0.0055 -0.0081 0.0115 -0.0025 105. (0.00387) RY*( 3) C 4 s( 11.83%)p 6.12( 72.41%)d 1.33( 15.76%) -0.0000 -0.0076 0.3362 0.0720 0.0060 0.0079 0.0650 -0.0250 -0.0076 0.0008 -0.0368 -0.0133 -0.0047 -0.0106 0.8460 -0.0363 0.0192 0.0170 -0.0004 -0.2870 0.0658 -0.0233 0.0042 0.1555 -0.1561 0.1038 0.1040 106. (0.00127) RY*( 4) C 4 s( 44.16%)p 0.47( 20.77%)d 0.79( 35.07%) 0.0000 0.0192 0.6640 -0.0153 -0.0116 -0.0140 -0.1650 0.1176 0.0611 -0.0020 -0.0245 -0.1185 0.0261 0.0021 -0.2481 0.2883 0.0519 -0.1011 0.0409 -0.0283 -0.1752 -0.0421 0.0651 -0.2454 -0.0353 0.4877 -0.0446 107. (0.00118) RY*( 5) C 4 s( 1.29%)p32.99( 42.71%)d43.26( 56.00%) 0.0000 0.0032 0.1134 -0.0072 -0.0040 -0.0008 -0.0319 0.0223 0.0194 0.0105 0.2428 0.5692 -0.1923 -0.0037 -0.0208 0.0677 -0.0108 0.6394 -0.1857 0.0215 -0.0263 0.0547 -0.3151 -0.0590 -0.0238 0.0902 -0.0325 108. (0.00092) RY*( 6) C 4 s( 7.87%)p 3.00( 23.62%)d 8.71( 68.51%) 0.0000 0.0213 -0.1563 0.2303 -0.0273 -0.0055 -0.2275 -0.3666 0.1100 -0.0005 0.0146 -0.0025 -0.0059 0.0043 -0.1852 -0.0495 0.0301 0.0397 -0.0174 -0.0563 -0.0445 -0.0568 0.0408 0.6563 -0.1280 0.4602 0.1194 109. (0.00072) RY*( 7) C 4 s( 0.03%)p99.99( 6.31%)d99.99( 93.66%) -0.0000 -0.0016 -0.0085 0.0117 0.0076 -0.0016 0.0180 0.0164 -0.0102 0.0008 0.0768 -0.0120 -0.2340 0.0086 0.0161 0.0360 0.0024 0.1568 -0.3474 -0.0230 -0.0520 0.4282 0.7715 -0.0124 0.0794 -0.0040 0.0564 110. (0.00062) RY*( 8) C 4 s( 11.92%)p 1.32( 15.71%)d 6.07( 72.36%) 0.0000 0.0078 -0.1497 0.3106 0.0183 0.0014 0.0978 -0.0571 0.1159 -0.0010 0.0078 0.0153 0.0358 0.0120 -0.1800 -0.2957 -0.0964 0.0172 -0.0041 -0.6322 0.2284 0.0063 -0.0146 -0.4362 0.0324 0.1950 0.2046 111. (0.00027) RY*( 9) C 4 s( 8.92%)p 4.06( 36.21%)d 6.15( 54.87%) -0.0000 -0.0028 0.2219 -0.1902 -0.0615 -0.0109 -0.0425 -0.1384 0.0307 0.0002 -0.0012 0.0015 -0.0347 -0.0018 -0.0210 -0.5404 -0.2152 -0.0265 -0.0712 0.4827 0.4140 0.0055 0.0504 -0.1329 -0.2554 0.1416 0.1817 112. (0.00017) RY*(10) C 4 s( 8.09%)p 6.38( 51.58%)d 4.98( 40.33%) -0.0000 -0.0097 0.2756 0.0320 -0.0618 -0.0154 0.0177 -0.5885 0.2382 0.0001 0.0041 0.0148 -0.0172 -0.0019 -0.0918 -0.2263 0.2282 0.0003 0.0116 -0.1271 -0.2458 0.0359 0.0323 -0.0924 -0.1873 -0.3817 -0.3673 113. (0.00011) RY*(11) C 4 s( 43.56%)p 0.51( 22.09%)d 0.79( 34.35%) -0.0000 -0.0036 -0.0458 0.6400 -0.1548 -0.0160 -0.1016 0.0787 -0.4009 -0.0002 -0.0010 -0.0045 -0.0059 -0.0004 0.0044 0.1022 -0.1812 -0.0104 0.0056 0.1722 -0.1073 0.0225 0.0266 -0.1435 -0.5095 -0.1144 -0.0876 114. (0.00012) RY*(12) C 4 s( 0.20%)p99.99( 31.19%)d99.99( 68.61%) -0.0000 -0.0008 0.0415 0.0066 -0.0147 0.0000 0.0058 0.0005 -0.0217 -0.0137 0.0061 -0.2312 0.5061 -0.0010 -0.0134 -0.0303 0.0206 0.5428 0.5293 0.0478 0.0623 0.3014 0.1150 0.0244 0.0174 -0.0076 0.0128 115. (0.00008) RY*(13) C 4 s( 25.64%)p 1.14( 29.30%)d 1.76( 45.06%) 116. (0.00005) RY*(14) C 4 s( 0.98%)p45.03( 44.17%)d55.92( 54.85%) 117. (0.00005) RY*(15) C 4 s( 1.70%)p41.91( 71.14%)d16.00( 27.16%) 118. (0.00006) RY*(16) C 4 s( 6.40%)p 8.39( 53.75%)d 6.22( 39.84%) 119. (0.00003) RY*(17) C 4 s( 19.29%)p 1.49( 28.76%)d 2.69( 51.95%) 120. (0.00000) RY*(18) C 4 s( 1.15%)p78.19( 89.67%)d 8.01( 9.18%) 121. (0.00000) RY*(19) C 4 s( 88.55%)p 0.12( 10.55%)d 0.01( 0.90%) 122. (0.00001) RY*(20) C 4 s( 0.78%)p52.15( 40.56%)d75.43( 58.67%) 123. (0.00000) RY*(21) C 4 s( 0.08%)p74.31( 5.92%)d99.99( 94.00%) 124. (0.00001) RY*(22) C 4 s( 17.14%)p 1.29( 22.04%)d 3.55( 60.82%) 125. (0.00537) RY*( 1) C 5 s( 0.55%)p99.99( 86.08%)d24.52( 13.37%) 0.0000 0.0155 0.0663 -0.0285 -0.0015 0.0121 -0.6203 -0.0351 0.0288 -0.0312 0.6551 -0.1108 0.0552 0.0025 -0.1674 -0.0161 0.0091 0.1454 -0.2784 0.0571 -0.0669 0.0424 -0.0848 0.0633 -0.1126 -0.0407 -0.0025 126. (0.00218) RY*( 2) C 5 s( 3.55%)p26.67( 94.72%)d 0.49( 1.72%) -0.0000 -0.0139 0.1859 0.0056 0.0267 -0.0217 -0.6426 0.1049 0.1523 -0.0292 -0.6708 0.0495 0.0660 -0.0098 -0.1897 0.0476 0.0609 0.0664 0.0320 -0.0319 0.0146 0.0094 0.0307 0.0078 -0.0437 0.0812 -0.0314 127. (0.00126) RY*( 3) C 5 s( 20.96%)p 2.92( 61.21%)d 0.85( 17.83%) 0.0000 0.0087 0.4524 0.0605 0.0343 0.0165 -0.0406 -0.0158 -0.0916 0.0003 -0.0252 -0.1073 0.0095 -0.0091 0.7562 0.1255 0.0408 0.2051 -0.1518 -0.0086 0.1506 0.2321 0.0512 0.1236 -0.0889 0.1008 0.0250 128. (0.00102) RY*( 4) C 5 s( 26.78%)p 1.38( 36.91%)d 1.36( 36.31%) 0.0000 0.0049 0.5169 0.0083 0.0223 0.0081 0.3636 0.0026 -0.0912 -0.0018 -0.0562 0.0036 0.0134 0.0119 -0.4549 -0.1088 -0.0786 0.4599 -0.1963 0.1371 -0.0959 -0.0780 -0.0356 0.2030 -0.0866 0.1242 -0.1165 129. (0.00053) RY*( 5) C 5 s( 0.33%)p60.00( 19.88%)d99.99( 79.78%) 0.0000 -0.0047 0.0486 0.0055 -0.0300 0.0044 -0.0109 0.3261 -0.1597 0.0038 0.0358 0.1876 -0.0628 0.0054 0.0440 0.1524 0.0353 0.1058 0.2236 -0.5033 -0.2777 -0.0117 -0.2453 0.3244 -0.1225 -0.4594 -0.1208 130. (0.00040) RY*( 6) C 5 s( 9.06%)p 4.37( 39.60%)d 5.67( 51.34%) 0.0000 -0.0054 0.1323 0.2665 -0.0454 0.0126 -0.0492 0.4976 -0.1868 0.0025 0.1444 0.1869 -0.0950 -0.0002 -0.0510 0.1598 -0.1340 -0.1362 0.3235 0.4622 0.0400 0.0021 0.2666 -0.0613 -0.2814 0.0254 0.1422 131. (0.00020) RY*( 7) C 5 s( 22.26%)p 0.60( 13.41%)d 2.89( 64.32%) 0.0000 0.0195 0.4534 0.1233 -0.0384 0.0163 -0.0093 -0.0231 -0.0283 -0.0151 0.1779 -0.1099 0.1693 -0.0004 -0.0741 0.2331 0.0031 -0.2253 0.1424 -0.4062 0.0872 -0.4231 0.1190 -0.3794 0.1939 0.1245 -0.0970 132. (0.00017) RY*( 8) C 5 s( 0.66%)p74.64( 49.39%)d75.49( 49.95%) -0.0000 0.0103 0.0226 -0.0018 0.0774 -0.0105 -0.1334 -0.3475 -0.2042 -0.0173 0.0229 0.1060 -0.5407 -0.0052 0.0092 -0.0442 -0.0838 -0.2689 0.1036 -0.0794 0.0233 -0.2403 0.0896 0.4389 -0.1258 0.3294 -0.1641 133. (0.00010) RY*( 9) C 5 s( 45.34%)p 0.11( 5.04%)d 1.09( 49.62%) 134. (0.00008) RY*(10) C 5 s( 18.82%)p 2.82( 53.08%)d 1.49( 28.10%) 135. (0.00006) RY*(11) C 5 s( 2.78%)p31.96( 88.89%)d 3.00( 8.33%) 136. (0.00005) RY*(12) C 5 s( 4.60%)p 5.42( 24.91%)d15.34( 70.49%) 137. (0.00003) RY*(13) C 5 s( 6.42%)p 7.17( 46.00%)d 7.41( 47.58%) 138. (0.00003) RY*(14) C 5 s( 9.09%)p 6.17( 56.08%)d 3.83( 34.83%) 139. (0.00000) RY*(15) C 5 s( 91.82%)p 0.07( 6.74%)d 0.02( 1.43%) 140. (0.00000) RY*(16) C 5 s( 2.92%)p 2.12( 6.19%)d31.09( 90.89%) 141. (0.00000) RY*(17) C 5 s( 0.12%)p99.99( 95.70%)d35.49( 4.18%) 142. (0.00000) RY*(18) C 5 s( 1.79%)p 2.12( 3.80%)d52.76( 94.41%) 143. (0.00001) RY*(19) C 5 s( 8.57%)p 6.43( 55.09%)d 4.24( 36.34%) 144. (0.00001) RY*(20) C 5 s( 6.37%)p 5.32( 33.90%)d 9.37( 59.73%) 145. (0.00001) RY*(21) C 5 s( 17.15%)p 1.22( 20.87%)d 3.61( 61.98%) 146. (0.00000) RY*(22) C 5 s( 0.20%)p13.18( 2.67%)d99.99( 97.13%) 147. (0.00651) RY*( 1) C 6 s( 0.31%)p99.99( 90.55%)d29.08( 9.14%) -0.0000 0.0229 -0.0272 0.0432 -0.0025 -0.0211 0.3808 0.0535 0.0339 -0.0284 0.8517 0.0224 0.0196 -0.0089 0.1691 0.0132 0.0100 -0.0771 0.2340 0.0278 -0.0367 -0.0203 0.0780 0.0342 -0.1401 -0.0348 0.0089 148. (0.00225) RY*( 2) C 6 s( 0.25%)p99.99( 99.27%)d 1.98( 0.49%) -0.0000 -0.0022 0.0487 0.0048 -0.0081 -0.0405 -0.8361 -0.0500 0.1840 0.0211 0.4353 0.0261 -0.1064 -0.0103 -0.2254 -0.0106 0.0505 0.0465 -0.0409 -0.0044 0.0091 0.0084 -0.0138 0.0114 0.0044 0.0222 -0.0071 149. (0.00067) RY*( 3) C 6 s( 1.97%)p37.77( 74.36%)d12.02( 23.67%) -0.0000 0.0046 0.1298 0.0531 0.0012 -0.0030 -0.2489 0.1830 0.0100 -0.0018 -0.0801 0.0178 0.0169 -0.0005 0.7888 -0.0048 0.1370 -0.1233 0.0583 0.2897 0.1111 0.1065 -0.1628 -0.0383 -0.1183 0.2617 0.0034 150. (0.00066) RY*( 4) C 6 s( 53.41%)p 0.16( 8.38%)d 0.72( 38.22%) -0.0000 0.0074 0.7276 -0.0677 0.0038 -0.0069 0.0110 0.0537 0.1090 -0.0105 -0.1026 -0.0089 0.1491 -0.0012 -0.1840 0.0409 0.0185 -0.3733 0.1875 -0.0244 -0.0167 -0.2040 0.1144 0.3029 -0.2313 0.0379 -0.0737 151. (0.00055) RY*( 5) C 6 s( 3.85%)p10.11( 38.87%)d14.89( 57.28%) -0.0000 0.0014 0.1375 0.1370 0.0280 0.0006 -0.0475 -0.4764 -0.1925 -0.0028 0.0311 0.2803 0.1061 -0.0009 0.0860 -0.1518 -0.0349 -0.3037 0.2888 -0.0860 0.1590 0.0013 0.0421 -0.2501 0.5479 -0.0038 0.0030 152. (0.00037) RY*( 6) C 6 s( 1.44%)p 3.93( 5.64%)d64.68( 92.92%) -0.0000 0.0010 -0.0070 0.1180 0.0195 -0.0023 0.0524 -0.0047 -0.0081 -0.0001 0.0183 0.0169 -0.0070 0.0044 -0.1508 0.1722 -0.0225 0.1481 0.0017 0.3151 0.5112 -0.6306 -0.1256 -0.2054 -0.0705 0.1241 0.2659 153. (0.00020) RY*( 7) C 6 s( 38.61%)p 0.30( 11.64%)d 1.29( 49.75%) -0.0000 -0.0016 0.5120 0.3417 -0.0847 -0.0062 0.1109 -0.0327 0.0397 -0.0192 0.1346 -0.0004 0.2821 -0.0035 0.0514 -0.0125 0.0237 0.4432 -0.4424 0.0200 -0.0198 0.1704 -0.1374 -0.0815 0.1728 -0.1362 0.0404 154. (0.00012) RY*( 8) C 6 s( 10.34%)p 1.27( 13.18%)d 7.40( 76.48%) 0.0000 -0.0284 -0.1410 0.2873 -0.0130 0.0147 -0.0532 -0.2327 -0.0092 0.0213 -0.0218 -0.2598 -0.0360 0.0062 0.0602 0.0232 0.0240 -0.3758 -0.1638 0.3728 -0.1022 -0.0409 -0.0825 0.2582 -0.0207 -0.5742 0.2050 155. (0.00008) RY*( 9) C 6 s( 47.71%)p 0.74( 35.11%)d 0.36( 17.18%) 156. (0.00004) RY*(10) C 6 s( 1.16%)p66.91( 77.35%)d18.59( 21.50%) 157. (0.00004) RY*(11) C 6 s( 1.19%)p48.41( 57.66%)d34.54( 41.15%) 158. (0.00002) RY*(12) C 6 s( 1.51%)p18.58( 28.11%)d46.51( 70.37%) 159. (0.00000) RY*(13) C 6 s( 6.10%)p10.89( 66.41%)d 4.51( 27.49%) 160. (0.00000) RY*(14) C 6 s( 22.35%)p 0.80( 17.78%)d 2.68( 59.87%) 161. (0.00001) RY*(15) C 6 s( 1.53%)p21.64( 33.18%)d42.58( 65.28%) 162. (0.00000) RY*(16) C 6 s( 0.01%)p99.99( 8.32%)d99.99( 91.67%) 163. (0.00001) RY*(17) C 6 s( 7.58%)p 6.05( 45.90%)d 6.14( 46.52%) 164. (0.00000) RY*(18) C 6 s( 0.66%)p 6.15( 4.06%)d99.99( 95.28%) 165. (0.00000) RY*(19) C 6 s( 0.07%)p99.99( 98.35%)d24.20( 1.59%) 166. (0.00000) RY*(20) C 6 s( 2.22%)p30.19( 66.97%)d13.89( 30.81%) 167. (0.00000) RY*(21) C 6 s( 97.29%)p 0.02( 1.84%)d 0.01( 0.87%) 168. (0.00000) RY*(22) C 6 s( 0.58%)p29.82( 17.27%)d99.99( 82.15%) 169. (0.00614) RY*( 1) C 7 s( 1.27%)p70.47( 89.80%)d 7.00( 8.93%) 0.0000 -0.0197 0.1091 0.0038 0.0209 0.0315 -0.9041 0.0569 -0.0385 -0.0004 0.0074 -0.0004 0.0005 0.0099 -0.2727 0.0157 -0.0115 0.0021 -0.0017 -0.0216 -0.0591 -0.0098 0.0224 0.0501 -0.2741 0.0635 -0.0549 170. (0.00216) RY*( 2) C 7 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) -0.0000 0.0001 0.0013 0.0010 0.0002 0.0004 0.0098 -0.0017 -0.0023 -0.0463 -0.9641 0.0328 0.2405 -0.0028 -0.0593 0.0019 0.0149 0.0523 -0.0490 0.0029 -0.0027 0.0171 -0.0131 -0.0013 0.0011 0.0017 -0.0014 171. (0.00078) RY*( 3) C 7 s( 0.00%)p 1.00( 52.30%)d 0.91( 47.69%) 0.0000 -0.0000 0.0034 -0.0000 0.0004 0.0001 0.0029 -0.0062 0.0022 0.0022 -0.0702 0.6972 -0.1732 -0.0006 -0.0105 0.0419 -0.0121 -0.3161 0.5801 -0.0217 0.0359 -0.1290 0.1467 -0.0009 -0.0023 -0.0168 0.0169 172. (0.00062) RY*( 4) C 7 s( 34.51%)p 0.19( 6.59%)d 1.71( 58.90%) -0.0000 0.0074 0.5828 -0.0699 0.0231 -0.0059 -0.1381 -0.0918 0.1075 0.0002 -0.0089 -0.0031 -0.0036 -0.0024 0.1505 0.0128 0.0624 -0.0116 -0.0017 -0.1297 0.1193 0.0542 -0.0027 -0.6309 0.3896 0.0513 -0.0498 173. (0.00049) RY*( 5) C 7 s( 2.70%)p26.19( 70.85%)d 9.78( 26.45%) -0.0000 -0.0001 0.1246 -0.1072 -0.0069 -0.0016 0.2195 0.0953 0.0814 0.0001 0.0537 0.0059 0.0154 0.0016 -0.7880 -0.0830 -0.1164 0.0575 -0.0058 -0.4032 0.1704 -0.0557 -0.0690 -0.0146 0.0386 -0.2350 0.0691 174. (0.00033) RY*( 6) C 7 s( 0.00%)p 1.00( 1.29%)d76.36( 98.70%) 0.0000 0.0001 0.0039 0.0054 -0.0005 0.0021 -0.0274 -0.0069 -0.0048 0.0021 0.0118 0.0314 0.0489 -0.0071 0.0894 0.0137 0.0186 0.2749 0.1044 0.0619 -0.0014 -0.7565 -0.5574 -0.0675 -0.0311 -0.0584 -0.0684 175. (0.00019) RY*( 7) C 7 s( 66.95%)p 0.09( 6.03%)d 0.40( 27.02%) -0.0000 -0.0010 0.5190 0.6314 -0.0384 -0.0119 0.2007 0.0423 0.1304 0.0003 0.0040 0.0029 0.0057 -0.0031 0.0123 0.0055 0.0294 -0.0016 -0.0034 0.0719 -0.1481 0.0139 0.0268 0.0439 -0.4690 -0.1422 -0.0074 176. (0.00012) RY*( 8) C 7 s( 40.54%)p 0.09( 3.48%)d 1.38( 55.98%) -0.0000 0.0211 0.4968 -0.3976 -0.0083 -0.0331 0.1149 -0.0964 0.0685 0.0002 -0.0022 0.0021 -0.0024 -0.0088 0.0431 -0.0599 0.0309 0.0145 -0.0048 -0.0578 0.0447 -0.0854 0.0169 0.5546 -0.0358 0.4717 -0.1233 177. (0.00007) RY*( 9) C 7 s( 18.93%)p 3.02( 57.13%)d 1.26( 23.94%) 178. (0.00006) RY*(10) C 7 s( 0.00%)p 1.00( 77.86%)d 0.28( 22.14%) 179. (0.00003) RY*(11) C 7 s( 18.41%)p 2.97( 54.75%)d 1.46( 26.83%) 180. (0.00001) RY*(12) C 7 s( 0.01%)p 1.00( 26.39%)d 2.79( 73.60%) 181. (0.00001) RY*(13) C 7 s( 0.00%)p 1.00( 42.75%)d 1.34( 57.25%) 182. (0.00000) RY*(14) C 7 s( 87.78%)p 0.14( 11.94%)d 0.00( 0.28%) 183. (0.00001) RY*(15) C 7 s( 1.87%)p12.92( 24.21%)d39.42( 73.91%) 184. (0.00000) RY*(16) C 7 s( 0.09%)p27.48( 2.40%)d99.99( 97.52%) 185. (0.00000) RY*(17) C 7 s( 0.77%)p99.99( 97.62%)d 2.10( 1.61%) 186. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 1.21%)d81.35( 98.78%) 187. (0.00000) RY*(19) C 7 s( 0.62%)p99.99( 99.03%)d 0.57( 0.35%) 188. (0.00000) RY*(20) C 7 s( 21.52%)p 0.35( 7.62%)d 3.29( 70.86%) 189. (0.00000) RY*(21) C 7 s( 3.64%)p16.32( 59.38%)d10.16( 36.98%) 190. (0.00000) RY*(22) C 7 s( 0.50%)p16.24( 8.11%)d99.99( 91.39%) 191. (0.00652) RY*( 1) C 8 s( 0.32%)p99.99( 90.52%)d28.79( 9.16%) -0.0000 0.0229 -0.0294 0.0423 -0.0027 -0.0216 0.4001 0.0530 0.0343 0.0288 -0.8571 -0.0224 -0.0201 -0.0052 0.0642 0.0096 0.0077 0.0753 -0.2334 0.0375 -0.0646 0.0240 -0.0620 0.0335 -0.1393 -0.0303 -0.0060 192. (0.00224) RY*( 2) C 8 s( 0.23%)p99.99( 99.31%)d 2.08( 0.47%) -0.0000 -0.0022 0.0466 0.0027 -0.0081 -0.0398 -0.8265 -0.0504 0.1815 -0.0205 -0.4232 -0.0245 0.1034 -0.0133 -0.2788 -0.0122 0.0636 -0.0443 0.0392 -0.0098 0.0147 -0.0123 0.0141 0.0127 0.0032 0.0185 -0.0024 193. (0.00066) RY*( 3) C 8 s( 54.49%)p 0.12( 6.63%)d 0.71( 38.88%) -0.0000 0.0083 0.7362 -0.0530 0.0036 -0.0073 -0.0461 0.1096 0.1140 0.0107 0.1152 0.0070 -0.1505 -0.0014 0.0077 0.0453 0.0302 0.3847 -0.1987 0.0878 -0.0106 0.1228 -0.0244 0.2935 -0.2624 0.1298 -0.0779 194. (0.00062) RY*( 4) C 8 s( 0.34%)p99.99( 78.73%)d61.84( 20.94%) -0.0000 0.0026 -0.0375 0.0443 -0.0021 0.0007 -0.2488 0.1833 -0.0058 -0.0002 -0.0493 0.0047 0.0031 -0.0066 0.8190 -0.0318 0.1319 0.0104 -0.0078 0.2543 0.0262 -0.2677 0.1754 -0.0963 -0.0506 0.1711 0.0171 195. (0.00056) RY*( 5) C 8 s( 3.88%)p10.16( 39.43%)d14.61( 56.69%) -0.0000 0.0014 0.1520 0.1224 0.0264 0.0001 -0.0602 -0.4672 -0.1864 0.0030 -0.0407 -0.2662 -0.1072 0.0006 0.1163 -0.1959 -0.0410 0.3241 -0.2869 -0.0522 0.0947 -0.0100 -0.1067 -0.2485 0.5419 -0.0076 -0.0307 196. (0.00039) RY*( 6) C 8 s( 1.92%)p 1.44( 2.77%)d49.60( 95.31%) -0.0000 0.0021 -0.0079 0.1370 0.0198 0.0016 0.0182 0.0101 -0.0202 0.0009 -0.0097 -0.0626 0.0025 -0.0096 -0.0344 0.1466 -0.0107 -0.1823 -0.0858 0.3176 0.5190 0.5772 0.1060 -0.1641 -0.0173 0.3004 0.2837 197. (0.00020) RY*( 7) C 8 s( 38.85%)p 0.31( 11.87%)d 1.27( 49.28%) -0.0000 -0.0007 0.5103 0.3484 -0.0821 -0.0073 0.1102 -0.0106 0.0360 0.0195 -0.1407 -0.0071 -0.2888 -0.0010 0.0283 -0.0196 -0.0165 -0.4462 0.4413 -0.0542 0.0345 -0.1318 0.0989 -0.0906 0.1777 -0.1571 0.0570 198. (0.00013) RY*( 8) C 8 s( 8.66%)p 1.82( 15.79%)d 8.72( 75.54%) 0.0000 -0.0285 -0.1168 0.2682 -0.0163 0.0152 -0.0432 -0.2762 0.0087 -0.0202 0.0093 0.2550 0.0314 0.0034 0.0737 0.0793 0.0354 0.3083 0.1866 0.4154 -0.0638 0.1459 0.0447 0.2510 -0.0216 -0.5553 0.2319 199. (0.00008) RY*( 9) C 8 s( 47.79%)p 0.76( 36.14%)d 0.34( 16.07%) 200. (0.00004) RY*(10) C 8 s( 2.11%)p36.63( 77.23%)d 9.80( 20.66%) 201. (0.00001) RY*(11) C 8 s( 2.92%)p 8.26( 24.10%)d25.00( 72.98%) 202. (0.00002) RY*(12) C 8 s( 3.23%)p20.90( 67.43%)d 9.10( 29.34%) 203. (0.00001) RY*(13) C 8 s( 4.57%)p 5.34( 24.41%)d15.52( 71.01%) 204. (0.00002) RY*(14) C 8 s( 1.30%)p15.60( 20.24%)d60.49( 78.46%) 205. (0.00001) RY*(15) C 8 s( 1.18%)p35.44( 41.76%)d48.43( 57.06%) 206. (0.00000) RY*(16) C 8 s( 0.72%)p12.97( 9.39%)d99.99( 89.89%) 207. (0.00000) RY*(17) C 8 s( 0.34%)p99.99( 97.10%)d 7.54( 2.56%) 208. (0.00001) RY*(18) C 8 s( 9.31%)p 9.18( 85.43%)d 0.57( 5.27%) 209. (0.00001) RY*(19) C 8 s( 21.42%)p 0.40( 8.66%)d 3.26( 69.92%) 210. (0.00000) RY*(20) C 8 s( 0.23%)p99.99( 26.35%)d99.99( 73.42%) 211. (0.00000) RY*(21) C 8 s( 94.59%)p 0.05( 4.27%)d 0.01( 1.14%) 212. (0.00000) RY*(22) C 8 s( 1.75%)p18.70( 32.64%)d37.60( 65.62%) 213. (0.00540) RY*( 1) C 9 s( 0.63%)p99.99( 85.92%)d21.43( 13.45%) -0.0000 0.0155 0.0719 -0.0295 -0.0007 0.0116 -0.6124 -0.0395 0.0297 0.0315 -0.6356 0.1109 -0.0550 0.0055 -0.2475 -0.0009 0.0023 -0.1540 0.2797 0.0384 -0.0329 -0.0401 0.0953 0.0659 -0.1113 -0.0483 0.0157 214. (0.00226) RY*( 2) C 9 s( 5.13%)p18.03( 92.58%)d 0.44( 2.28%) -0.0000 -0.0131 0.2238 0.0141 0.0296 -0.0221 -0.6514 0.0938 0.1464 0.0293 0.6742 -0.0524 -0.0661 -0.0039 -0.0532 0.0530 0.0518 -0.0739 -0.0312 -0.0468 0.0249 -0.0420 -0.0213 0.0204 -0.0488 0.0845 -0.0379 215. (0.00139) RY*( 3) C 9 s( 12.42%)p 5.82( 72.29%)d 1.23( 15.29%) 0.0000 0.0092 0.3468 0.0562 0.0268 0.0116 -0.0534 -0.0336 -0.0846 -0.0018 -0.1345 0.0856 -0.0068 0.0037 0.8159 0.1364 0.0419 -0.1096 0.0975 -0.0019 0.2013 -0.2694 -0.0728 0.0464 -0.0816 0.0508 0.0401 216. (0.00107) RY*( 4) C 9 s( 34.21%)p 0.75( 25.69%)d 1.17( 40.11%) 0.0000 0.0061 0.5840 0.0178 0.0270 0.0122 0.3640 0.0119 -0.1077 0.0003 0.0941 0.0177 -0.0050 0.0072 -0.3046 -0.0735 -0.0708 -0.4896 0.2070 0.0237 -0.0650 -0.0086 0.0841 0.2724 -0.1007 0.1052 -0.1054 217. (0.00052) RY*( 5) C 9 s( 0.35%)p64.28( 22.69%)d99.99( 76.96%) 0.0000 -0.0042 0.0449 0.0251 -0.0295 0.0093 -0.0428 0.3341 -0.1561 -0.0030 -0.0693 -0.1978 0.0580 -0.0101 0.1055 0.1693 0.0424 0.0138 -0.2238 -0.5073 -0.2975 0.0708 0.2460 0.3114 -0.0815 -0.4477 -0.0625 218. (0.00039) RY*( 6) C 9 s( 8.39%)p 4.54( 38.04%)d 6.39( 53.57%) 0.0000 -0.0062 0.1269 0.2554 -0.0497 0.0101 -0.0380 0.4997 -0.1817 -0.0027 -0.1235 -0.1849 0.0996 0.0059 -0.0941 0.1210 -0.1149 0.0616 -0.3195 0.5093 0.0063 0.0010 -0.2567 -0.0704 -0.3008 0.0293 0.0908 219. (0.00021) RY*( 7) C 9 s( 21.93%)p 0.54( 11.87%)d 3.02( 66.20%) 0.0000 0.0214 0.4496 0.1267 -0.0260 0.0140 -0.0251 -0.1022 -0.0524 0.0180 -0.1836 0.0194 -0.0704 0.0005 -0.0978 0.2314 -0.0470 0.3191 -0.1688 -0.3550 0.0982 0.4173 -0.1346 -0.2558 0.1569 0.3056 -0.1425 220. (0.00017) RY*( 8) C 9 s( 1.34%)p39.55( 53.00%)d34.07( 45.66%) -0.0000 0.0061 -0.0786 -0.0203 0.0823 -0.0134 -0.1230 -0.3386 -0.2069 0.0134 -0.0026 -0.1513 0.5701 -0.0034 0.0127 -0.0933 -0.0180 0.2216 -0.0861 0.0308 0.0125 0.0279 -0.0256 0.5003 -0.1576 0.3177 -0.1464 221. (0.00010) RY*( 9) C 9 s( 43.26%)p 0.17( 7.36%)d 1.14( 49.38%) 222. (0.00009) RY*(10) C 9 s( 20.29%)p 2.67( 54.16%)d 1.26( 25.55%) 223. (0.00006) RY*(11) C 9 s( 1.79%)p46.07( 82.66%)d 8.66( 15.54%) 224. (0.00005) RY*(12) C 9 s( 5.28%)p 4.99( 26.39%)d12.93( 68.32%) 225. (0.00003) RY*(13) C 9 s( 7.10%)p 6.55( 46.49%)d 6.54( 46.41%) 226. (0.00003) RY*(14) C 9 s( 11.23%)p 5.00( 56.18%)d 2.90( 32.59%) 227. (0.00001) RY*(15) C 9 s( 12.36%)p 3.84( 47.44%)d 3.25( 40.20%) 228. (0.00001) RY*(16) C 9 s( 2.84%)p 3.35( 9.53%)d30.84( 87.63%) 229. (0.00001) RY*(17) C 9 s( 3.57%)p10.74( 38.39%)d16.24( 58.04%) 230. (0.00000) RY*(18) C 9 s( 1.18%)p 4.99( 5.88%)d78.86( 92.94%) 231. (0.00000) RY*(19) C 9 s( 0.31%)p99.99( 95.47%)d13.60( 4.22%) 232. (0.00000) RY*(20) C 9 s( 85.14%)p 0.13( 11.36%)d 0.04( 3.50%) 233. (0.00001) RY*(21) C 9 s( 20.98%)p 0.71( 14.88%)d 3.06( 64.14%) 234. (0.00000) RY*(22) C 9 s( 0.41%)p 4.63( 1.89%)d99.99( 97.70%) 235. (0.00057) RY*( 1) H 10 s( 99.70%)p 0.00( 0.30%) -0.0012 0.9985 -0.0002 0.0050 0.0005 0.0541 236. (0.00020) RY*( 2) H 10 s( 0.63%)p99.99( 99.37%) 0.0008 0.0508 0.0609 0.2645 0.0122 -0.9610 237. (0.00015) RY*( 3) H 10 s( 81.54%)p 0.23( 18.46%) 0.0082 0.0019 0.9030 -0.2226 -0.3674 -0.0086 238. (0.00004) RY*( 4) H 10 s( 14.08%)p 6.10( 85.92%) 239. (0.00004) RY*( 5) H 10 s( 4.09%)p23.44( 95.91%) 240. (0.00044) RY*( 1) H 11 s( 97.75%)p 0.02( 2.25%) 0.0035 0.9885 0.0180 0.0960 -0.1153 0.0074 241. (0.00019) RY*( 2) H 11 s( 0.32%)p99.99( 99.68%) 0.0005 0.0093 0.0558 -0.2819 -0.0853 0.9540 242. (0.00018) RY*( 3) H 11 s( 92.62%)p 0.08( 7.38%) 0.0043 -0.0554 0.9608 0.0942 -0.2497 -0.0502 243. (0.00004) RY*( 4) H 11 s( 7.92%)p11.63( 92.08%) 244. (0.00004) RY*( 5) H 11 s( 1.44%)p68.58( 98.56%) 245. (0.00031) RY*( 1) H 12 s( 93.25%)p 0.07( 6.75%) 0.0054 0.9639 0.0578 0.2441 -0.0030 0.0888 246. (0.00019) RY*( 2) H 12 s( 1.59%)p61.77( 98.41%) 0.0002 -0.0265 0.1234 -0.2716 -0.0617 0.9521 247. (0.00017) RY*( 3) H 12 s( 94.24%)p 0.06( 5.76%) 0.0032 -0.1108 0.9644 0.2318 0.0065 -0.0616 248. (0.00005) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 249. (0.00003) RY*( 5) H 12 s( 10.95%)p 8.13( 89.05%) 250. (0.00045) RY*( 1) H 13 s( 97.80%)p 0.02( 2.20%) 0.0034 0.9888 0.0175 0.0927 0.1130 0.0247 251. (0.00019) RY*( 2) H 13 s( 0.22%)p99.99( 99.78%) 0.0004 0.0062 0.0468 -0.2818 -0.0395 0.9575 252. (0.00018) RY*( 3) H 13 s( 92.74%)p 0.08( 7.26%) 0.0043 -0.0541 0.9615 0.0882 0.2543 -0.0102 253. (0.00004) RY*( 4) H 13 s( 7.72%)p11.95( 92.28%) 254. (0.00004) RY*( 5) H 13 s( 1.55%)p63.34( 98.45%) 255. (0.00056) RY*( 1) H 14 s( 99.82%)p 0.00( 0.18%) -0.0012 0.9991 -0.0001 0.0141 -0.0035 0.0395 256. (0.00020) RY*( 2) H 14 s( 0.51%)p99.99( 99.49%) 0.0007 0.0343 0.0627 0.2682 0.1023 -0.9552 257. (0.00015) RY*( 3) H 14 s( 81.57%)p 0.23( 18.43%) 0.0082 0.0032 0.9031 -0.2270 0.3627 0.0345 258. (0.00004) RY*( 4) H 14 s( 14.35%)p 5.97( 85.65%) 259. (0.00004) RY*( 5) H 14 s( 3.79%)p25.39( 96.21%) 260. (0.00078) RY*( 1) H 15 s( 94.82%)p 0.05( 5.18%) -0.0051 0.9737 -0.0025 0.1827 -0.0239 0.1338 261. (0.00025) RY*( 2) H 15 s( 49.37%)p 1.03( 50.63%) 0.0076 -0.0252 0.7021 0.4966 0.2687 -0.4329 262. (0.00015) RY*( 3) H 15 s( 25.47%)p 2.93( 74.53%) 0.0025 0.1857 0.4693 -0.8420 0.0518 -0.1834 263. (0.00014) RY*( 4) H 15 s( 13.02%)p 6.68( 86.98%) -0.0015 -0.1061 0.3449 0.0121 0.4133 0.8360 264. (0.00002) RY*( 5) H 15 s( 17.36%)p 4.76( 82.64%) 265. (0.00076) RY*( 1) H 16 s( 94.95%)p 0.05( 5.05%) -0.0052 0.9744 -0.0057 0.1679 0.0130 0.1489 266. (0.00024) RY*( 2) H 16 s( 47.67%)p 1.10( 52.33%) 0.0074 -0.0065 0.6904 0.5039 -0.1920 -0.4822 267. (0.00015) RY*( 3) H 16 s( 31.33%)p 2.19( 68.67%) 0.0025 0.1434 0.5411 -0.8057 -0.1935 0.0078 268. (0.00014) RY*( 4) H 16 s( 7.76%)p11.89( 92.24%) -0.0018 -0.1561 0.2308 0.2516 -0.4863 0.7891 269. (0.00002) RY*( 5) H 16 s( 18.32%)p 4.46( 81.68%) 270. (0.00294) RY*( 1) O 17 s( 0.02%)p99.99( 97.95%)d99.99( 2.04%) -0.0000 0.0002 -0.0007 0.0134 0.0024 0.0119 -0.9430 -0.0311 0.0239 0.0005 0.0354 0.0151 0.0008 -0.0068 0.2730 -0.1094 -0.0221 -0.0017 0.0172 0.0119 -0.0902 0.0028 -0.0109 0.0175 -0.0441 -0.0251 0.0938 271. (0.00088) RY*( 2) O 17 s( 54.09%)p 0.79( 42.75%)d 0.06( 3.16%) -0.0000 0.0010 0.7273 -0.1090 -0.0065 -0.0098 0.1491 0.0526 0.0368 0.0037 -0.0258 -0.0270 -0.0061 -0.0218 0.5975 0.2033 0.0281 0.0230 0.0065 -0.1234 -0.0289 0.0222 0.0144 -0.0188 -0.0145 -0.1170 0.0002 272. (0.00055) RY*( 3) O 17 s( 0.21%)p99.99( 91.13%)d40.78( 8.66%) 0.0000 0.0001 0.0460 -0.0029 -0.0003 0.0005 -0.0567 0.0049 0.0004 -0.0041 -0.9354 -0.1514 0.0600 -0.0028 -0.0795 -0.0157 0.0067 -0.1465 -0.0045 -0.0037 -0.0187 0.2012 -0.1459 0.0276 -0.0264 0.0237 -0.0304 273. (0.00019) RY*( 4) O 17 s( 21.95%)p 2.64( 57.84%)d 0.92( 20.21%) -0.0000 0.0157 0.4475 -0.1377 -0.0028 -0.0014 -0.1986 0.0559 0.0264 0.0063 0.1069 -0.0237 -0.0131 -0.0422 -0.6948 0.1896 0.0506 0.0043 0.0220 -0.0716 -0.1076 0.0949 0.0154 0.0818 -0.0468 -0.4083 0.0088 274. (0.00013) RY*( 5) O 17 s( 7.37%)p 3.79( 27.95%)d 8.78( 64.68%) -0.0000 0.0073 -0.1341 0.2348 0.0231 0.0192 0.1118 -0.2895 -0.0384 0.0031 -0.0100 -0.0209 0.0673 -0.0325 0.1528 -0.0296 -0.3886 -0.0326 0.0147 0.0086 -0.0559 0.0082 0.0182 0.6154 -0.1508 -0.4866 0.0608 275. (0.00009) RY*( 6) O 17 s( 19.79%)p 0.61( 12.08%)d 3.44( 68.13%) 276. (0.00004) RY*( 7) O 17 s( 0.01%)p 1.00( 56.99%)d 0.75( 43.00%) 277. (0.00005) RY*( 8) O 17 s( 32.94%)p 1.18( 38.96%)d 0.85( 28.10%) 278. (0.00001) RY*( 9) O 17 s( 0.96%)p38.61( 37.10%)d64.47( 61.94%) 279. (0.00001) RY*(10) O 17 s( 1.04%)p95.38( 98.75%)d 0.21( 0.22%) 280. (0.00001) RY*(11) O 17 s( 5.58%)p15.56( 86.81%)d 1.36( 7.61%) 281. (0.00001) RY*(12) O 17 s( 30.76%)p 2.11( 64.86%)d 0.14( 4.38%) 282. (0.00000) RY*(13) O 17 s( 0.22%)p99.99( 99.58%)d 0.92( 0.20%) 283. (0.00000) RY*(14) O 17 s( 0.16%)p20.60( 3.38%)d99.99( 96.45%) 284. (0.00001) RY*(15) O 17 s( 4.08%)p 3.05( 12.44%)d20.44( 83.47%) 285. (0.00000) RY*(16) O 17 s( 2.19%)p 0.73( 1.61%)d43.99( 96.21%) 286. (0.00000) RY*(17) O 17 s( 0.25%)p27.43( 6.87%)d99.99( 92.88%) 287. (0.00000) RY*(18) O 17 s( 0.36%)p15.98( 5.68%)d99.99( 93.96%) 288. (0.00000) RY*(19) O 17 s( 99.58%)p 0.00( 0.41%)d 0.00( 0.01%) 289. (0.00000) RY*(20) O 17 s( 0.80%)p 3.96( 3.17%)d99.99( 96.03%) 290. (0.00001) RY*(21) O 17 s( 17.56%)p 3.03( 53.21%)d 1.67( 29.23%) 291. (0.00000) RY*(22) O 17 s( 0.14%)p15.32( 2.15%)d99.99( 97.71%) 292. (0.00066) RY*( 1) H 18 s( 95.89%)p 0.04( 4.11%) -0.0030 0.9792 -0.0090 0.1980 -0.0156 -0.0409 293. (0.00015) RY*( 2) H 18 s( 0.13%)p99.99( 99.87%) 0.0003 0.0135 0.0340 0.0555 0.9749 0.2127 294. (0.00012) RY*( 3) H 18 s( 29.28%)p 2.42( 70.72%) 0.0070 -0.0177 0.5408 0.2563 -0.2023 0.7750 295. (0.00010) RY*( 4) H 18 s( 44.99%)p 1.22( 55.01%) 296. (0.00002) RY*( 5) H 18 s( 29.73%)p 2.36( 70.27%) 297. (0.00063) RY*( 1) H 19 s( 95.71%)p 0.04( 4.29%) -0.0034 0.9783 -0.0061 0.0529 -0.1817 0.0839 298. (0.00013) RY*( 2) H 19 s( 10.18%)p 8.82( 89.82%) 0.0009 0.0067 0.3190 -0.3124 0.3201 0.8355 299. (0.00010) RY*( 3) H 19 s( 13.77%)p 6.26( 86.23%) 300. (0.00008) RY*( 4) H 19 s( 67.50%)p 0.48( 32.50%) 301. (0.00003) RY*( 5) H 19 s( 12.85%)p 6.78( 87.15%) 302. (0.00061) RY*( 1) H 20 s( 95.93%)p 0.04( 4.07%) -0.0033 0.9794 -0.0055 0.0287 0.1314 0.1504 303. (0.00012) RY*( 2) H 20 s( 8.91%)p10.22( 91.09%) 0.0017 -0.0074 0.2984 -0.4339 -0.5646 0.6355 304. (0.00010) RY*( 3) H 20 s( 12.17%)p 7.22( 87.83%) 305. (0.00008) RY*( 4) H 20 s( 70.40%)p 0.42( 29.60%) 306. (0.00003) RY*( 5) H 20 s( 12.62%)p 6.93( 87.38%) 307. (0.04282) BD*( 1) C 1 - C 2 ( 50.93%) 0.7137* C 1 s( 26.44%)p 2.77( 73.33%)d 0.01( 0.23%) 0.0002 0.5141 0.0113 -0.0036 -0.0001 0.8117 -0.0172 -0.0110 -0.0028 -0.0871 0.0019 0.0006 0.0000 0.2577 -0.0050 -0.0015 -0.0001 -0.0074 0.0001 0.0218 0.0002 -0.0016 -0.0005 0.0366 -0.0006 -0.0195 0.0017 ( 49.07%) -0.7005* C 2 s( 44.36%)p 1.25( 55.61%)d 0.00( 0.03%) 0.0001 0.6658 0.0170 -0.0009 0.0007 -0.7116 -0.0009 0.0062 0.0064 0.0698 0.0016 -0.0021 -0.0004 -0.2107 -0.0157 0.0098 -0.0000 -0.0025 0.0007 0.0123 -0.0009 0.0005 0.0003 0.0082 -0.0030 -0.0101 0.0011 308. (0.00380) BD*( 1) C 1 - H 18 ( 36.55%) 0.6046* C 1 s( 25.57%)p 2.91( 74.34%)d 0.00( 0.09%) 0.0002 -0.5057 0.0020 -0.0023 -0.0005 0.5411 -0.0049 0.0071 0.0008 0.1031 0.0033 0.0000 0.0002 -0.6631 -0.0162 -0.0015 -0.0005 -0.0022 -0.0015 0.0173 0.0075 0.0075 0.0001 -0.0089 -0.0001 -0.0196 -0.0010 ( 63.45%) -0.7965* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0004 -0.0094 -0.0017 0.0119 309. (0.00486) BD*( 1) C 1 - H 19 ( 37.71%) 0.6141* C 1 s( 23.89%)p 3.18( 75.97%)d 0.01( 0.14%) 0.0002 -0.4887 0.0033 -0.0011 0.0002 0.1145 -0.0213 0.0037 -0.0006 -0.7929 -0.0037 -0.0003 -0.0011 0.3426 0.0047 0.0020 -0.0001 -0.0118 0.0078 -0.0014 0.0004 0.0237 0.0003 0.0226 0.0045 0.0115 -0.0004 ( 62.29%) -0.7892* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0002 -0.0039 0.0133 -0.0054 310. (0.00485) BD*( 1) C 1 - H 20 ( 37.86%) 0.6153* C 1 s( 24.07%)p 3.15( 75.79%)d 0.01( 0.14%) 0.0002 -0.4906 0.0027 -0.0005 0.0003 0.1789 -0.0209 0.0042 -0.0003 0.5924 0.0036 -0.0008 0.0011 0.6119 0.0056 0.0017 0.0000 0.0086 -0.0079 -0.0005 -0.0025 -0.0320 -0.0013 0.0135 0.0024 -0.0077 -0.0014 ( 62.14%) -0.7883* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0002 -0.0055 -0.0099 -0.0099 311. (0.24174) BD*( 1) C 2 - N 3 ( 69.38%) 0.8330* C 2 s( 21.24%)p 3.70( 78.66%)d 0.00( 0.11%) 0.0001 0.4605 0.0161 0.0074 0.0012 0.6216 0.0039 -0.0052 -0.0100 0.0464 -0.0008 -0.0012 -0.0004 -0.6306 0.0103 0.0077 0.0063 0.0033 0.0005 -0.0302 0.0003 -0.0006 0.0010 0.0048 -0.0068 0.0080 -0.0003 ( 30.62%) -0.5533* N 3 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) -0.0000 0.4766 -0.0068 -0.0020 -0.0002 -0.5629 -0.0016 0.0117 0.0017 -0.0476 -0.0005 0.0001 0.0001 0.6728 0.0117 -0.0024 0.0001 0.0021 -0.0002 -0.0251 0.0028 -0.0014 0.0001 0.0099 -0.0009 0.0058 -0.0007 312. (0.01299) BD*( 1) C 2 - O 17 ( 66.63%) 0.8163* C 2 s( 34.47%)p 1.90( 65.40%)d 0.00( 0.13%) 0.0001 0.5851 -0.0488 -0.0032 -0.0032 0.3201 -0.0120 -0.0045 -0.0002 -0.1111 0.0094 0.0015 -0.0006 0.7314 -0.0620 -0.0088 0.0053 -0.0033 0.0008 0.0244 -0.0029 -0.0069 0.0019 0.0012 -0.0038 0.0232 -0.0059 ( 33.37%) -0.5777* O 17 s( 45.41%)p 1.19( 53.97%)d 0.01( 0.63%) 0.0000 0.6737 -0.0116 -0.0031 -0.0002 -0.2767 0.0031 -0.0024 0.0008 0.1099 -0.0011 0.0006 -0.0003 -0.6715 0.0065 -0.0045 0.0021 -0.0076 -0.0004 0.0483 0.0023 -0.0180 -0.0009 0.0073 0.0004 0.0592 0.0026 313. (0.07494) BD*( 2) C 2 - O 17 ( 65.46%) 0.8091* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 -0.0025 -0.0001 -0.0001 -0.0000 0.0570 0.0015 0.0004 0.0003 0.9891 0.0209 0.0129 0.0118 0.1272 0.0028 0.0015 0.0014 0.0174 0.0027 0.0041 0.0006 0.0327 0.0025 0.0067 0.0009 0.0076 0.0005 ( 34.54%) -0.5877* O 17 s( 0.00%)p 1.00( 99.48%)d 0.01( 0.52%) -0.0000 -0.0029 -0.0002 -0.0002 0.0000 0.0576 -0.0010 0.0000 -0.0002 0.9864 -0.0155 0.0012 -0.0026 0.1348 -0.0020 0.0005 -0.0005 -0.0247 -0.0006 -0.0075 -0.0000 -0.0643 -0.0001 -0.0115 -0.0001 -0.0153 -0.0001 314. (0.03729) BD*( 1) N 3 - C 4 ( 34.72%) 0.5892* N 3 s( 33.77%)p 1.96( 66.14%)d 0.00( 0.09%) -0.0000 -0.5811 0.0033 -0.0049 -0.0001 -0.7774 -0.0015 0.0072 0.0000 0.0073 0.0012 -0.0004 0.0000 -0.2384 -0.0077 0.0044 -0.0008 0.0004 -0.0000 -0.0117 0.0001 -0.0000 -0.0001 -0.0245 -0.0003 0.0140 0.0006 ( 65.28%) -0.8080* C 4 s( 23.07%)p 3.33( 76.86%)d 0.00( 0.07%) 0.0001 -0.4801 0.0131 -0.0025 0.0011 0.8420 -0.0197 -0.0065 -0.0061 -0.0070 0.0009 -0.0002 -0.0002 0.2424 -0.0185 -0.0004 0.0013 0.0001 0.0003 -0.0017 -0.0108 -0.0007 0.0002 -0.0006 -0.0220 0.0054 0.0103 315. (0.01113) BD*( 1) N 3 - H 15 ( 28.09%) 0.5300* N 3 s( 21.86%)p 3.57( 77.97%)d 0.01( 0.16%) 0.0001 -0.4675 -0.0066 0.0012 0.0000 0.2043 -0.0053 0.0021 -0.0000 -0.7318 0.0028 -0.0047 -0.0011 0.4498 -0.0099 0.0062 -0.0002 0.0078 0.0023 -0.0086 -0.0004 0.0312 0.0019 0.0226 0.0014 0.0041 -0.0018 ( 71.91%) -0.8480* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 -0.0004 -0.0009 0.0153 -0.0096 316. (0.01098) BD*( 1) N 3 - H 16 ( 28.04%) 0.5295* N 3 s( 21.61%)p 3.62( 78.22%)d 0.01( 0.17%) -0.0001 0.4648 0.0068 -0.0016 0.0000 -0.1893 0.0051 -0.0028 0.0001 -0.6781 0.0022 -0.0039 -0.0011 -0.5351 0.0106 -0.0066 0.0001 0.0059 0.0022 0.0088 0.0005 0.0343 0.0014 -0.0193 -0.0012 0.0028 0.0019 ( 71.96%) -0.8483* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0033 0.0005 0.0007 0.0140 0.0112 317. (0.02308) BD*( 1) C 4 - C 5 ( 48.55%) 0.6968* C 4 s( 38.37%)p 1.60( 61.57%)d 0.00( 0.06%) -0.0000 -0.6194 -0.0024 0.0010 -0.0003 -0.3174 -0.0119 0.0017 0.0002 -0.7025 0.0076 0.0053 0.0000 -0.1454 -0.0044 0.0027 -0.0001 -0.0016 -0.0123 -0.0066 -0.0015 -0.0027 -0.0057 0.0035 0.0117 0.0134 0.0067 ( 51.45%) -0.7173* C 5 s( 34.67%)p 1.88( 65.20%)d 0.00( 0.13%) -0.0001 -0.5887 0.0095 -0.0029 -0.0008 0.3979 -0.0320 -0.0035 -0.0024 0.6817 0.0029 -0.0127 0.0027 0.1664 -0.0102 -0.0015 -0.0006 -0.0134 -0.0100 -0.0107 0.0018 -0.0088 -0.0027 0.0143 0.0043 0.0246 -0.0020 318. (0.02301) BD*( 1) C 4 - C 9 ( 48.53%) 0.6967* C 4 s( 38.42%)p 1.60( 61.52%)d 0.00( 0.06%) -0.0000 -0.6198 -0.0025 0.0012 -0.0003 -0.3307 -0.0115 0.0016 0.0002 0.7086 -0.0075 -0.0056 -0.0001 -0.0589 -0.0057 0.0021 0.0000 0.0025 0.0128 -0.0064 -0.0000 -0.0008 0.0026 0.0037 0.0118 0.0135 0.0076 ( 51.47%) -0.7174* C 9 s( 34.66%)p 1.88( 65.21%)d 0.00( 0.13%) -0.0001 -0.5887 0.0096 -0.0028 -0.0008 0.4112 -0.0321 -0.0039 -0.0023 -0.6892 -0.0025 0.0126 -0.0026 0.0816 -0.0104 0.0002 -0.0009 0.0150 0.0100 -0.0092 0.0030 0.0014 0.0026 0.0145 0.0043 0.0258 -0.0013 319. (0.41070) BD*( 2) C 4 - C 9 ( 45.31%) 0.6732* C 4 s( 0.02%)p99.99( 99.96%)d 0.93( 0.02%) -0.0002 0.0107 0.0016 0.0089 0.0017 0.2819 0.0110 0.0009 -0.0016 0.0613 -0.0008 -0.0022 -0.0010 -0.9570 -0.0179 -0.0091 -0.0052 -0.0014 -0.0023 -0.0029 -0.0060 0.0027 0.0087 -0.0001 0.0012 0.0066 -0.0020 ( 54.69%) -0.7395* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0018 0.0048 0.0035 0.0003 0.2886 0.0010 0.0008 0.0014 0.0578 0.0009 0.0036 0.0000 -0.9553 -0.0049 -0.0162 -0.0033 0.0049 0.0019 0.0041 0.0001 -0.0178 -0.0064 -0.0045 0.0011 0.0038 -0.0031 320. (0.01434) BD*( 1) C 5 - C 6 ( 48.79%) 0.6985* C 5 s( 36.28%)p 1.75( 63.62%)d 0.00( 0.10%) 0.0001 -0.6021 0.0164 0.0011 -0.0002 -0.7615 0.0122 0.0096 -0.0009 -0.0189 0.0382 -0.0057 0.0015 -0.2328 0.0066 0.0029 -0.0004 0.0096 -0.0019 -0.0153 -0.0023 0.0007 0.0005 -0.0121 -0.0108 0.0210 -0.0029 ( 51.21%) -0.7156* C 6 s( 34.96%)p 1.86( 64.92%)d 0.00( 0.12%) -0.0001 -0.5911 0.0144 0.0002 -0.0000 0.7691 -0.0165 0.0115 0.0004 -0.0354 0.0428 0.0038 0.0022 0.2329 -0.0023 0.0040 0.0003 -0.0042 0.0017 -0.0185 -0.0004 -0.0033 0.0019 -0.0157 -0.0106 0.0217 -0.0050 321. (0.31062) BD*( 2) C 5 - C 6 ( 48.28%) 0.6948* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0001 0.0010 0.0009 -0.0002 0.2904 0.0044 0.0026 0.0009 0.0632 0.0016 0.0011 0.0002 -0.9543 -0.0159 -0.0173 -0.0029 -0.0037 0.0006 -0.0067 -0.0074 0.0123 0.0007 0.0022 0.0029 -0.0004 -0.0054 ( 51.72%) -0.7192* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 0.0014 0.0009 0.0004 0.2913 0.0018 -0.0028 0.0009 0.0611 0.0002 -0.0014 -0.0002 -0.9543 -0.0086 0.0147 -0.0022 -0.0047 -0.0004 0.0117 0.0050 0.0114 0.0001 -0.0033 -0.0016 0.0092 0.0023 322. (0.01336) BD*( 1) C 5 - H 14 ( 38.95%) 0.6241* C 5 s( 28.90%)p 2.46( 71.05%)d 0.00( 0.05%) 0.0003 -0.5372 -0.0210 0.0017 0.0009 0.4190 0.0234 -0.0014 -0.0009 -0.7267 0.0004 -0.0017 0.0034 0.0794 0.0079 0.0001 0.0001 0.0104 0.0106 -0.0055 0.0020 0.0027 0.0019 0.0033 0.0064 0.0120 0.0019 ( 61.05%) -0.7814* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0008 -0.0095 0.0189 -0.0015 323. (0.01474) BD*( 1) C 6 - C 7 ( 49.72%) 0.7051* C 6 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) -0.0001 -0.5985 0.0119 0.0004 0.0002 -0.4046 0.0418 -0.0021 0.0013 0.6844 0.0065 0.0116 0.0003 -0.0794 0.0132 0.0001 0.0003 0.0121 0.0087 -0.0074 0.0035 -0.0002 0.0030 0.0157 0.0031 0.0234 -0.0033 ( 50.28%) -0.7091* C 7 s( 35.39%)p 1.82( 64.50%)d 0.00( 0.11%) -0.0001 -0.5948 0.0117 -0.0001 -0.0003 0.3703 0.0254 -0.0086 0.0013 -0.7079 0.0347 0.0082 0.0008 0.0677 0.0100 -0.0021 0.0005 0.0185 0.0074 -0.0101 0.0045 0.0026 0.0023 0.0063 0.0057 0.0230 -0.0033 324. (0.01247) BD*( 1) C 6 - H 13 ( 38.39%) 0.6196* C 6 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) 0.0004 -0.5388 -0.0210 -0.0002 -0.0001 -0.3958 -0.0054 0.0022 0.0007 -0.7238 -0.0175 0.0035 0.0009 -0.1669 -0.0026 0.0008 0.0003 -0.0137 -0.0074 -0.0021 -0.0007 -0.0054 -0.0030 0.0088 0.0050 0.0070 0.0031 ( 61.61%) -0.7849* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0099 0.0177 0.0041 325. (0.01473) BD*( 1) C 7 - C 8 ( 50.28%) 0.7091* C 7 s( 35.40%)p 1.82( 64.48%)d 0.00( 0.11%) 0.0001 0.5949 -0.0117 0.0001 0.0003 -0.3568 -0.0260 0.0085 -0.0013 -0.7012 0.0352 0.0081 0.0008 -0.1541 -0.0057 0.0031 -0.0004 0.0169 0.0077 0.0122 -0.0036 0.0084 0.0022 -0.0062 -0.0058 -0.0218 0.0038 ( 49.72%) -0.7052* C 8 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0001 0.5986 -0.0120 -0.0004 -0.0002 0.3911 -0.0420 0.0018 -0.0013 0.6771 0.0073 0.0116 0.0004 0.1642 -0.0123 0.0013 -0.0003 0.0105 0.0090 0.0087 -0.0025 0.0069 0.0025 -0.0158 -0.0032 -0.0227 0.0039 326. (0.28486) BD*( 2) C 7 - C 8 ( 50.54%) 0.7109* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0001 -0.0005 -0.0001 -0.0000 -0.2915 -0.0034 -0.0045 -0.0008 -0.0613 -0.0006 -0.0001 -0.0001 0.9541 0.0119 0.0132 0.0030 0.0029 0.0012 -0.0174 -0.0003 -0.0049 -0.0039 0.0055 -0.0001 -0.0112 -0.0004 ( 49.46%) -0.7033* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0001 -0.0011 0.0008 -0.0001 -0.2926 -0.0035 0.0044 -0.0007 -0.0622 -0.0010 0.0002 -0.0002 0.9538 0.0128 -0.0124 0.0031 -0.0053 -0.0011 -0.0059 0.0025 0.0195 0.0029 0.0029 -0.0004 -0.0013 0.0022 327. (0.01269) BD*( 1) C 7 - H 12 ( 38.41%) 0.6198* C 7 s( 29.08%)p 2.44( 70.87%)d 0.00( 0.05%) 0.0004 -0.5389 -0.0191 0.0002 0.0005 -0.8050 -0.0176 -0.0040 0.0012 0.0073 0.0001 0.0000 -0.0000 -0.2455 -0.0053 -0.0012 0.0003 0.0002 0.0001 -0.0084 -0.0044 0.0003 0.0002 -0.0162 -0.0085 0.0055 0.0025 ( 61.59%) -0.7848* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0010 0.0197 -0.0002 0.0060 328. (0.01435) BD*( 1) C 8 - C 9 ( 51.20%) 0.7156* C 8 s( 34.95%)p 1.86( 64.92%)d 0.00( 0.12%) 0.0001 0.5910 -0.0143 -0.0001 0.0000 -0.7683 0.0155 -0.0116 -0.0005 -0.0214 0.0425 0.0040 0.0022 -0.2371 0.0075 -0.0035 -0.0000 -0.0060 0.0021 0.0180 0.0006 -0.0002 -0.0005 0.0157 0.0106 -0.0220 0.0050 ( 48.80%) -0.6986* C 9 s( 36.26%)p 1.76( 63.64%)d 0.00( 0.10%) -0.0001 0.6019 -0.0164 -0.0008 0.0002 0.7622 -0.0129 -0.0094 0.0009 -0.0325 0.0386 -0.0055 0.0014 0.2293 -0.0018 -0.0035 0.0005 0.0081 -0.0016 0.0163 0.0022 0.0040 -0.0014 0.0120 0.0109 -0.0205 0.0026 329. (0.01247) BD*( 1) C 8 - H 11 ( 38.38%) 0.6195* C 8 s( 29.08%)p 2.44( 70.88%)d 0.00( 0.04%) -0.0004 0.5388 0.0210 0.0002 0.0001 0.4096 0.0058 -0.0023 -0.0008 -0.7311 -0.0176 0.0035 0.0009 0.0781 0.0004 -0.0003 -0.0002 -0.0142 -0.0076 0.0004 -0.0001 -0.0027 -0.0017 -0.0088 -0.0049 -0.0079 -0.0036 ( 61.62%) -0.7850* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0102 0.0179 -0.0020 330. (0.01331) BD*( 1) C 9 - H 10 ( 38.91%) 0.6238* C 9 s( 28.93%)p 2.46( 71.03%)d 0.00( 0.05%) -0.0003 0.5374 0.0210 -0.0018 -0.0010 -0.4058 -0.0233 0.0012 0.0009 -0.7195 0.0007 -0.0020 0.0034 -0.1650 -0.0083 -0.0004 0.0003 0.0093 0.0106 0.0067 -0.0009 0.0057 0.0030 -0.0030 -0.0065 -0.0111 -0.0014 ( 61.09%) -0.7816* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0009 0.0008 0.0092 0.0188 0.0037 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 71.4 353.9 -- -- -- 107.1 174.4 1.6 3. BD ( 1) C 1 - H 19 113.3 98.4 113.5 96.9 1.4 -- -- -- 4. BD ( 1) C 1 - H 20 135.0 252.8 135.1 254.8 1.4 -- -- -- 5. BD ( 1) C 2 - N 3 139.1 5.1 134.7 4.1 4.4 39.0 185.0 1.9 6. BD ( 1) C 2 - O 17 24.9 340.1 -- -- -- 156.1 158.4 1.3 7. BD ( 2) C 2 - O 17 24.9 340.1 97.3 266.7 89.8 97.8 266.7 89.8 8. BD ( 1) N 3 - C 4 74.1 359.5 72.6 359.4 1.5 -- -- -- 9. BD ( 1) N 3 - H 15 121.3 104.0 120.3 105.3 1.5 -- -- -- 10. BD ( 1) N 3 - H 16 127.8 256.1 126.9 254.7 1.4 -- -- -- 11. BD ( 1) C 4 - C 5 78.6 62.6 79.1 64.6 2.0 -- -- -- 12. BD ( 1) C 4 - C 9 84.9 298.0 85.4 296.1 2.0 -- -- -- 13. BD ( 2) C 4 - C 9 84.9 298.0 163.2 11.1 90.1 163.1 12.1 89.7 14. BD ( 1) C 5 - C 6 73.1 359.2 -- -- -- 107.1 181.0 1.8 15. BD ( 2) C 5 - C 6 73.1 359.2 162.9 12.5 90.2 162.6 11.6 90.1 16. BD ( 1) C 5 - H 14 95.2 119.3 95.9 121.3 2.1 -- -- -- 17. BD ( 1) C 6 - C 7 84.8 299.0 85.2 297.4 1.8 95.6 120.3 1.3 19. BD ( 1) C 7 - C 8 101.5 241.6 101.7 240.2 1.3 78.9 63.3 1.8 20. BD ( 2) C 7 - C 8 101.5 241.6 162.7 11.7 89.9 162.6 12.2 90.0 22. BD ( 1) C 8 - C 9 107.0 179.8 106.9 178.0 1.8 -- -- -- 24. BD ( 1) C 9 - H 10 101.3 241.3 101.7 239.2 2.1 -- -- -- 35. LP ( 1) O 17 -- -- 27.2 341.6 -- -- -- -- 36. LP ( 2) O 17 -- -- 66.0 180.1 -- -- -- -- 311. BD*( 1) C 2 - N 3 139.1 5.1 134.7 4.1 4.4 39.0 185.0 1.9 319. BD*( 2) C 4 - C 9 84.9 298.0 163.2 11.1 90.1 163.1 12.1 89.7 321. BD*( 2) C 5 - C 6 73.1 359.2 162.9 12.5 90.2 162.6 11.6 90.1 326. BD*( 2) C 7 - C 8 101.5 241.6 162.7 11.7 89.9 162.6 12.2 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 81. RY*( 1) N 3 0.84 1.57 0.033 1. BD ( 1) C 1 - C 2 /270. RY*( 1) O 17 1.07 1.60 0.037 1. BD ( 1) C 1 - C 2 /311. BD*( 1) C 2 - N 3 0.75 0.81 0.023 1. BD ( 1) C 1 - C 2 /312. BD*( 1) C 2 - O 17 1.66 1.37 0.043 1. BD ( 1) C 1 - C 2 /314. BD*( 1) N 3 - C 4 1.17 1.01 0.031 2. BD ( 1) C 1 - H 18 /311. BD*( 1) C 2 - N 3 6.95 0.62 0.062 3. BD ( 1) C 1 - H 19 /312. BD*( 1) C 2 - O 17 2.88 1.19 0.053 3. BD ( 1) C 1 - H 19 /313. BD*( 2) C 2 - O 17 6.96 0.52 0.054 4. BD ( 1) C 1 - H 20 /312. BD*( 1) C 2 - O 17 3.54 1.19 0.058 4. BD ( 1) C 1 - H 20 /313. BD*( 2) C 2 - O 17 5.70 0.52 0.049 5. BD ( 1) C 2 - N 3 / 37. RY*( 1) C 1 0.66 1.35 0.027 5. BD ( 1) C 2 - N 3 /105. RY*( 3) C 4 1.28 1.63 0.041 5. BD ( 1) C 2 - N 3 /106. RY*( 4) C 4 0.59 1.67 0.028 5. BD ( 1) C 2 - N 3 /270. RY*( 1) O 17 0.68 1.57 0.029 5. BD ( 1) C 2 - N 3 /308. BD*( 1) C 1 - H 18 1.17 1.08 0.032 5. BD ( 1) C 2 - N 3 /311. BD*( 1) C 2 - N 3 0.85 0.78 0.024 5. BD ( 1) C 2 - N 3 /319. BD*( 2) C 4 - C 9 2.60 0.71 0.043 6. BD ( 1) C 2 - O 17 / 59. RY*( 1) C 2 1.76 2.12 0.055 6. BD ( 1) C 2 - O 17 /307. BD*( 1) C 1 - C 2 1.39 1.58 0.042 7. BD ( 2) C 2 - O 17 /309. BD*( 1) C 1 - H 19 1.51 0.81 0.031 7. BD ( 2) C 2 - O 17 /310. BD*( 1) C 1 - H 20 1.31 0.81 0.029 7. BD ( 2) C 2 - O 17 /315. BD*( 1) N 3 - H 15 0.64 0.76 0.020 7. BD ( 2) C 2 - O 17 /316. BD*( 1) N 3 - H 16 0.76 0.76 0.021 8. BD ( 1) N 3 - C 4 / 59. RY*( 1) C 2 0.91 1.71 0.035 8. BD ( 1) N 3 - C 4 /125. RY*( 1) C 5 0.83 2.15 0.038 8. BD ( 1) N 3 - C 4 /213. RY*( 1) C 9 0.82 2.14 0.038 8. BD ( 1) N 3 - C 4 /307. BD*( 1) C 1 - C 2 0.50 1.17 0.022 8. BD ( 1) N 3 - C 4 /317. BD*( 1) C 4 - C 5 0.58 1.38 0.025 8. BD ( 1) N 3 - C 4 /318. BD*( 1) C 4 - C 9 0.59 1.38 0.026 8. BD ( 1) N 3 - C 4 /320. BD*( 1) C 5 - C 6 1.29 1.39 0.038 8. BD ( 1) N 3 - C 4 /328. BD*( 1) C 8 - C 9 1.29 1.39 0.038 9. BD ( 1) N 3 - H 15 /104. RY*( 2) C 4 1.27 1.90 0.044 9. BD ( 1) N 3 - H 15 /312. BD*( 1) C 2 - O 17 0.79 1.37 0.029 9. BD ( 1) N 3 - H 15 /313. BD*( 2) C 2 - O 17 1.59 0.69 0.030 9. BD ( 1) N 3 - H 15 /318. BD*( 1) C 4 - C 9 2.27 1.29 0.048 9. BD ( 1) N 3 - H 15 /319. BD*( 2) C 4 - C 9 0.66 0.74 0.022 10. BD ( 1) N 3 - H 16 /104. RY*( 2) C 4 1.37 1.90 0.046 10. BD ( 1) N 3 - H 16 /312. BD*( 1) C 2 - O 17 0.53 1.36 0.024 10. BD ( 1) N 3 - H 16 /313. BD*( 2) C 2 - O 17 2.11 0.69 0.035 10. BD ( 1) N 3 - H 16 /317. BD*( 1) C 4 - C 5 2.30 1.29 0.049 10. BD ( 1) N 3 - H 16 /319. BD*( 2) C 4 - C 9 0.51 0.74 0.019 11. BD ( 1) C 4 - C 5 / 82. RY*( 2) N 3 0.67 1.55 0.029 11. BD ( 1) C 4 - C 5 /147. RY*( 1) C 6 1.79 2.00 0.054 11. BD ( 1) C 4 - C 5 /148. RY*( 2) C 6 1.33 2.05 0.047 11. BD ( 1) C 4 - C 5 /213. RY*( 1) C 9 1.35 2.05 0.047 11. BD ( 1) C 4 - C 5 /214. RY*( 2) C 9 0.76 2.01 0.035 11. BD ( 1) C 4 - C 5 /316. BD*( 1) N 3 - H 16 1.04 1.02 0.029 11. BD ( 1) C 4 - C 5 /318. BD*( 1) C 4 - C 9 5.20 1.29 0.073 11. BD ( 1) C 4 - C 5 /320. BD*( 1) C 5 - C 6 2.97 1.30 0.056 11. BD ( 1) C 4 - C 5 /322. BD*( 1) C 5 - H 14 1.08 1.15 0.031 11. BD ( 1) C 4 - C 5 /324. BD*( 1) C 6 - H 13 1.96 1.18 0.043 11. BD ( 1) C 4 - C 5 /330. BD*( 1) C 9 - H 10 2.08 1.15 0.044 12. BD ( 1) C 4 - C 9 / 82. RY*( 2) N 3 0.70 1.55 0.030 12. BD ( 1) C 4 - C 9 /125. RY*( 1) C 5 1.33 2.05 0.047 12. BD ( 1) C 4 - C 9 /126. RY*( 2) C 5 0.78 2.03 0.036 12. BD ( 1) C 4 - C 9 /191. RY*( 1) C 8 1.78 2.00 0.054 12. BD ( 1) C 4 - C 9 /192. RY*( 2) C 8 1.33 2.05 0.047 12. BD ( 1) C 4 - C 9 /315. BD*( 1) N 3 - H 15 1.05 1.02 0.029 12. BD ( 1) C 4 - C 9 /317. BD*( 1) C 4 - C 5 5.19 1.29 0.073 12. BD ( 1) C 4 - C 9 /322. BD*( 1) C 5 - H 14 2.08 1.15 0.044 12. BD ( 1) C 4 - C 9 /328. BD*( 1) C 8 - C 9 2.96 1.30 0.056 12. BD ( 1) C 4 - C 9 /329. BD*( 1) C 8 - H 11 1.96 1.18 0.043 12. BD ( 1) C 4 - C 9 /330. BD*( 1) C 9 - H 10 1.08 1.15 0.032 13. BD ( 2) C 4 - C 9 / 83. RY*( 3) N 3 0.67 1.33 0.029 13. BD ( 2) C 4 - C 9 /127. RY*( 3) C 5 1.08 1.17 0.034 13. BD ( 2) C 4 - C 9 /194. RY*( 4) C 8 1.38 0.89 0.034 13. BD ( 2) C 4 - C 9 /311. BD*( 1) C 2 - N 3 4.97 0.35 0.038 13. BD ( 2) C 4 - C 9 /315. BD*( 1) N 3 - H 15 1.09 0.57 0.024 13. BD ( 2) C 4 - C 9 /316. BD*( 1) N 3 - H 16 0.54 0.57 0.017 13. BD ( 2) C 4 - C 9 /321. BD*( 2) C 5 - C 6 18.81 0.31 0.068 13. BD ( 2) C 4 - C 9 /326. BD*( 2) C 7 - C 8 15.73 0.32 0.063 14. BD ( 1) C 5 - C 6 /103. RY*( 1) C 4 0.87 1.92 0.037 14. BD ( 1) C 5 - C 6 /104. RY*( 2) C 4 1.63 1.87 0.050 14. BD ( 1) C 5 - C 6 /169. RY*( 1) C 7 1.32 2.00 0.046 14. BD ( 1) C 5 - C 6 /170. RY*( 2) C 7 1.29 2.10 0.047 14. BD ( 1) C 5 - C 6 /314. BD*( 1) N 3 - C 4 5.59 0.98 0.066 14. BD ( 1) C 5 - C 6 /317. BD*( 1) C 4 - C 5 3.62 1.26 0.060 14. BD ( 1) C 5 - C 6 /322. BD*( 1) C 5 - H 14 1.25 1.12 0.034 14. BD ( 1) C 5 - C 6 /323. BD*( 1) C 6 - C 7 2.36 1.28 0.049 14. BD ( 1) C 5 - C 6 /324. BD*( 1) C 6 - H 13 0.86 1.15 0.028 14. BD ( 1) C 5 - C 6 /327. BD*( 1) C 7 - H 12 2.14 1.16 0.045 15. BD ( 2) C 5 - C 6 /173. RY*( 5) C 7 0.67 0.90 0.024 15. BD ( 2) C 5 - C 6 /319. BD*( 2) C 4 - C 9 23.20 0.26 0.071 15. BD ( 2) C 5 - C 6 /326. BD*( 2) C 7 - C 8 18.55 0.29 0.067 16. BD ( 1) C 5 - H 14 /103. RY*( 1) C 4 1.43 1.75 0.045 16. BD ( 1) C 5 - H 14 /107. RY*( 5) C 4 0.70 3.16 0.042 16. BD ( 1) C 5 - H 14 /147. RY*( 1) C 6 1.35 1.80 0.044 16. BD ( 1) C 5 - H 14 /314. BD*( 1) N 3 - C 4 0.99 0.81 0.025 16. BD ( 1) C 5 - H 14 /317. BD*( 1) C 4 - C 5 0.68 1.09 0.024 16. BD ( 1) C 5 - H 14 /318. BD*( 1) C 4 - C 9 4.70 1.09 0.064 16. BD ( 1) C 5 - H 14 /320. BD*( 1) C 5 - C 6 0.95 1.10 0.029 16. BD ( 1) C 5 - H 14 /323. BD*( 1) C 6 - C 7 3.27 1.11 0.054 17. BD ( 1) C 6 - C 7 /125. RY*( 1) C 5 0.87 2.01 0.037 17. BD ( 1) C 6 - C 7 /126. RY*( 2) C 5 1.60 1.99 0.051 17. BD ( 1) C 6 - C 7 /191. RY*( 1) C 8 1.19 1.96 0.043 17. BD ( 1) C 6 - C 7 /192. RY*( 2) C 8 1.52 2.02 0.050 17. BD ( 1) C 6 - C 7 /320. BD*( 1) C 5 - C 6 2.51 1.26 0.050 17. BD ( 1) C 6 - C 7 /322. BD*( 1) C 5 - H 14 2.70 1.11 0.049 17. BD ( 1) C 6 - C 7 /324. BD*( 1) C 6 - H 13 1.00 1.15 0.030 17. BD ( 1) C 6 - C 7 /325. BD*( 1) C 7 - C 8 2.40 1.27 0.049 17. BD ( 1) C 6 - C 7 /327. BD*( 1) C 7 - H 12 0.89 1.15 0.029 17. BD ( 1) C 6 - C 7 /329. BD*( 1) C 8 - H 11 2.33 1.15 0.046 18. BD ( 1) C 6 - H 13 /125. RY*( 1) C 5 1.49 1.83 0.047 18. BD ( 1) C 6 - H 13 /169. RY*( 1) C 7 1.43 1.80 0.046 18. BD ( 1) C 6 - H 13 /317. BD*( 1) C 4 - C 5 3.77 1.06 0.057 18. BD ( 1) C 6 - H 13 /320. BD*( 1) C 5 - C 6 0.55 1.07 0.022 18. BD ( 1) C 6 - H 13 /322. BD*( 1) C 5 - H 14 0.51 0.92 0.019 18. BD ( 1) C 6 - H 13 /323. BD*( 1) C 6 - C 7 0.66 1.08 0.024 18. BD ( 1) C 6 - H 13 /325. BD*( 1) C 7 - C 8 3.71 1.08 0.057 18. BD ( 1) C 6 - H 13 /327. BD*( 1) C 7 - H 12 0.55 0.96 0.021 19. BD ( 1) C 7 - C 8 /147. RY*( 1) C 6 1.18 1.96 0.043 19. BD ( 1) C 7 - C 8 /148. RY*( 2) C 6 1.52 2.02 0.050 19. BD ( 1) C 7 - C 8 /213. RY*( 1) C 9 0.86 2.01 0.037 19. BD ( 1) C 7 - C 8 /214. RY*( 2) C 9 1.55 1.97 0.050 19. BD ( 1) C 7 - C 8 /323. BD*( 1) C 6 - C 7 2.40 1.27 0.049 19. BD ( 1) C 7 - C 8 /324. BD*( 1) C 6 - H 13 2.33 1.15 0.046 19. BD ( 1) C 7 - C 8 /327. BD*( 1) C 7 - H 12 0.89 1.15 0.029 19. BD ( 1) C 7 - C 8 /328. BD*( 1) C 8 - C 9 2.51 1.26 0.050 19. BD ( 1) C 7 - C 8 /329. BD*( 1) C 8 - H 11 1.00 1.15 0.030 19. BD ( 1) C 7 - C 8 /330. BD*( 1) C 9 - H 10 2.69 1.11 0.049 20. BD ( 2) C 7 - C 8 /319. BD*( 2) C 4 - C 9 25.12 0.25 0.071 20. BD ( 2) C 7 - C 8 /321. BD*( 2) C 5 - C 6 21.12 0.27 0.069 21. BD ( 1) C 7 - H 12 /147. RY*( 1) C 6 1.51 1.77 0.046 21. BD ( 1) C 7 - H 12 /191. RY*( 1) C 8 1.51 1.77 0.046 21. BD ( 1) C 7 - H 12 /320. BD*( 1) C 5 - C 6 3.99 1.07 0.058 21. BD ( 1) C 7 - H 12 /323. BD*( 1) C 6 - C 7 0.60 1.08 0.023 21. BD ( 1) C 7 - H 12 /324. BD*( 1) C 6 - H 13 0.55 0.95 0.020 21. BD ( 1) C 7 - H 12 /325. BD*( 1) C 7 - C 8 0.60 1.08 0.023 21. BD ( 1) C 7 - H 12 /328. BD*( 1) C 8 - C 9 3.99 1.07 0.058 21. BD ( 1) C 7 - H 12 /329. BD*( 1) C 8 - H 11 0.55 0.95 0.020 22. BD ( 1) C 8 - C 9 /103. RY*( 1) C 4 1.06 1.92 0.040 22. BD ( 1) C 8 - C 9 /104. RY*( 2) C 4 1.40 1.87 0.046 22. BD ( 1) C 8 - C 9 /169. RY*( 1) C 7 1.31 2.00 0.046 22. BD ( 1) C 8 - C 9 /170. RY*( 2) C 7 1.30 2.10 0.047 22. BD ( 1) C 8 - C 9 /314. BD*( 1) N 3 - C 4 5.61 0.98 0.066 22. BD ( 1) C 8 - C 9 /318. BD*( 1) C 4 - C 9 3.61 1.26 0.060 22. BD ( 1) C 8 - C 9 /325. BD*( 1) C 7 - C 8 2.36 1.28 0.049 22. BD ( 1) C 8 - C 9 /327. BD*( 1) C 7 - H 12 2.14 1.16 0.045 22. BD ( 1) C 8 - C 9 /329. BD*( 1) C 8 - H 11 0.86 1.15 0.028 22. BD ( 1) C 8 - C 9 /330. BD*( 1) C 9 - H 10 1.25 1.12 0.033 23. BD ( 1) C 8 - H 11 /169. RY*( 1) C 7 1.43 1.80 0.045 23. BD ( 1) C 8 - H 11 /213. RY*( 1) C 9 1.49 1.82 0.047 23. BD ( 1) C 8 - H 11 /318. BD*( 1) C 4 - C 9 3.77 1.06 0.057 23. BD ( 1) C 8 - H 11 /323. BD*( 1) C 6 - C 7 3.72 1.08 0.057 23. BD ( 1) C 8 - H 11 /325. BD*( 1) C 7 - C 8 0.66 1.08 0.024 23. BD ( 1) C 8 - H 11 /327. BD*( 1) C 7 - H 12 0.55 0.96 0.021 23. BD ( 1) C 8 - H 11 /328. BD*( 1) C 8 - C 9 0.55 1.07 0.022 23. BD ( 1) C 8 - H 11 /330. BD*( 1) C 9 - H 10 0.51 0.92 0.019 24. BD ( 1) C 9 - H 10 /103. RY*( 1) C 4 1.36 1.75 0.044 24. BD ( 1) C 9 - H 10 /107. RY*( 5) C 4 0.74 3.16 0.043 24. BD ( 1) C 9 - H 10 /191. RY*( 1) C 8 1.35 1.80 0.044 24. BD ( 1) C 9 - H 10 /314. BD*( 1) N 3 - C 4 1.00 0.81 0.025 24. BD ( 1) C 9 - H 10 /317. BD*( 1) C 4 - C 5 4.72 1.09 0.064 24. BD ( 1) C 9 - H 10 /318. BD*( 1) C 4 - C 9 0.68 1.09 0.024 24. BD ( 1) C 9 - H 10 /325. BD*( 1) C 7 - C 8 3.27 1.11 0.054 24. BD ( 1) C 9 - H 10 /328. BD*( 1) C 8 - C 9 0.95 1.10 0.029 25. CR ( 1) C 1 / 59. RY*( 1) C 2 0.66 10.97 0.076 25. CR ( 1) C 1 / 60. RY*( 2) C 2 0.63 11.88 0.077 25. CR ( 1) C 1 / 61. RY*( 3) C 2 0.61 12.24 0.077 25. CR ( 1) C 1 /292. RY*( 1) H 18 0.68 11.05 0.077 25. CR ( 1) C 1 /312. BD*( 1) C 2 - O 17 1.01 10.72 0.093 26. CR ( 1) C 2 / 38. RY*( 2) C 1 0.64 11.37 0.076 26. CR ( 1) C 2 /273. RY*( 4) O 17 0.57 11.72 0.073 26. CR ( 1) C 2 /311. BD*( 1) C 2 - N 3 1.43 10.32 0.116 27. CR ( 1) N 3 /103. RY*( 1) C 4 1.31 15.51 0.127 27. CR ( 1) N 3 /106. RY*( 4) C 4 0.54 15.25 0.081 27. CR ( 1) N 3 /260. RY*( 1) H 15 0.52 15.45 0.080 27. CR ( 1) N 3 /265. RY*( 1) H 16 0.52 15.47 0.080 28. CR ( 1) C 4 /126. RY*( 2) C 5 1.78 11.40 0.127 28. CR ( 1) C 4 /214. RY*( 2) C 9 1.79 11.38 0.128 28. CR ( 1) C 4 /314. BD*( 1) N 3 - C 4 0.72 10.38 0.078 28. CR ( 1) C 4 /317. BD*( 1) C 4 - C 5 0.70 10.66 0.077 28. CR ( 1) C 4 /318. BD*( 1) C 4 - C 9 0.70 10.66 0.078 28. CR ( 1) C 4 /320. BD*( 1) C 5 - C 6 0.54 10.67 0.068 28. CR ( 1) C 4 /328. BD*( 1) C 8 - C 9 0.54 10.67 0.068 29. CR ( 1) C 5 /104. RY*( 2) C 4 1.77 11.21 0.126 29. CR ( 1) C 5 /148. RY*( 2) C 6 1.70 11.36 0.124 29. CR ( 1) C 5 /314. BD*( 1) N 3 - C 4 0.76 10.32 0.080 29. CR ( 1) C 5 /318. BD*( 1) C 4 - C 9 1.09 10.60 0.096 29. CR ( 1) C 5 /323. BD*( 1) C 6 - C 7 0.66 10.62 0.075 30. CR ( 1) C 6 /126. RY*( 2) C 5 0.76 11.33 0.083 30. CR ( 1) C 6 /170. RY*( 2) C 7 1.51 11.43 0.117 30. CR ( 1) C 6 /317. BD*( 1) C 4 - C 5 0.70 10.59 0.077 30. CR ( 1) C 6 /325. BD*( 1) C 7 - C 8 0.68 10.61 0.076 31. CR ( 1) C 7 /148. RY*( 2) C 6 1.35 11.35 0.111 31. CR ( 1) C 7 /192. RY*( 2) C 8 1.36 11.35 0.111 31. CR ( 1) C 7 /320. BD*( 1) C 5 - C 6 0.71 10.59 0.078 31. CR ( 1) C 7 /328. BD*( 1) C 8 - C 9 0.71 10.59 0.078 32. CR ( 1) C 8 /170. RY*( 2) C 7 1.51 11.43 0.117 32. CR ( 1) C 8 /214. RY*( 2) C 9 0.68 11.31 0.078 32. CR ( 1) C 8 /318. BD*( 1) C 4 - C 9 0.70 10.59 0.077 32. CR ( 1) C 8 /323. BD*( 1) C 6 - C 7 0.68 10.61 0.076 33. CR ( 1) C 9 /104. RY*( 2) C 4 1.96 11.21 0.132 33. CR ( 1) C 9 /192. RY*( 2) C 8 1.69 11.36 0.124 33. CR ( 1) C 9 /314. BD*( 1) N 3 - C 4 0.76 10.32 0.080 33. CR ( 1) C 9 /317. BD*( 1) C 4 - C 5 1.09 10.60 0.097 33. CR ( 1) C 9 /325. BD*( 1) C 7 - C 8 0.66 10.62 0.075 34. CR ( 1) O 17 / 59. RY*( 1) C 2 8.02 19.80 0.357 34. CR ( 1) O 17 /307. BD*( 1) C 1 - C 2 0.87 19.25 0.117 35. LP ( 1) O 17 / 59. RY*( 1) C 2 19.56 1.63 0.160 35. LP ( 1) O 17 / 77. RY*( 19) C 2 1.11 3.94 0.059 35. LP ( 1) O 17 /307. BD*( 1) C 1 - C 2 3.17 1.09 0.053 35. LP ( 1) O 17 /311. BD*( 1) C 2 - N 3 0.53 0.81 0.020 36. LP ( 2) O 17 / 60. RY*( 2) C 2 1.16 2.12 0.047 36. LP ( 2) O 17 / 61. RY*( 3) C 2 1.70 2.48 0.062 36. LP ( 2) O 17 / 64. RY*( 6) C 2 0.51 1.91 0.029 36. LP ( 2) O 17 /307. BD*( 1) C 1 - C 2 16.81 0.68 0.100 36. LP ( 2) O 17 /311. BD*( 1) C 2 - N 3 65.92 0.40 0.146 36. LP ( 2) O 17 /319. BD*( 2) C 4 - C 9 0.51 0.34 0.012 311. BD*( 1) C 2 - N 3 / 60. RY*( 2) C 2 1.84 1.72 0.143 311. BD*( 1) C 2 - N 3 / 64. RY*( 6) C 2 0.78 1.51 0.088 311. BD*( 1) C 2 - N 3 / 81. RY*( 1) N 3 1.02 0.76 0.071 311. BD*( 1) C 2 - N 3 / 84. RY*( 4) N 3 0.95 0.98 0.078 311. BD*( 1) C 2 - N 3 /270. RY*( 1) O 17 0.80 0.79 0.064 311. BD*( 1) C 2 - N 3 /307. BD*( 1) C 1 - C 2 0.56 0.28 0.029 311. BD*( 1) C 2 - N 3 /308. BD*( 1) C 1 - H 18 0.75 0.30 0.038 311. BD*( 1) C 2 - N 3 /314. BD*( 1) N 3 - C 4 0.78 0.20 0.030 319. BD*( 2) C 4 - C 9 /194. RY*( 4) C 8 0.58 0.60 0.037 319. BD*( 2) C 4 - C 9 /215. RY*( 3) C 9 1.95 0.81 0.078 319. BD*( 2) C 4 - C 9 /311. BD*( 1) C 2 - N 3 9.83 0.06 0.039 319. BD*( 2) C 4 - C 9 /316. BD*( 1) N 3 - H 16 0.68 0.28 0.027 319. BD*( 2) C 4 - C 9 /321. BD*( 2) C 5 - C 6 149.06 0.02 0.081 319. BD*( 2) C 4 - C 9 /326. BD*( 2) C 7 - C 8 96.42 0.03 0.084 321. BD*( 2) C 5 - C 6 /149. RY*( 3) C 6 1.80 0.77 0.084 321. BD*( 2) C 5 - C 6 /326. BD*( 2) C 7 - C 8 214.76 0.01 0.083 326. BD*( 2) C 7 - C 8 /173. RY*( 5) C 7 1.68 0.60 0.075 326. BD*( 2) C 7 - C 8 /194. RY*( 4) C 8 1.13 0.57 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H10NO) 1. BD ( 1) C 1 - C 2 1.98503 -0.88546 312(g),314(v),270(v),311(g) 81(v) 2. BD ( 1) C 1 - H 18 1.97456 -0.69565 311(v) 3. BD ( 1) C 1 - H 19 1.95979 -0.70247 313(v),312(v) 4. BD ( 1) C 1 - H 20 1.96338 -0.70380 313(v),312(v) 5. BD ( 1) C 2 - N 3 1.97960 -0.85189 319(v),105(v),308(v),311(g) 270(v),37(v),106(v) 6. BD ( 1) C 2 - O 17 1.99642 -1.37742 59(g),307(g) 7. BD ( 2) C 2 - O 17 1.98821 -0.61197 309(v),310(v),316(v),315(v) 8. BD ( 1) N 3 - C 4 1.99073 -0.97261 320(v),328(v),59(v),125(v) 213(v),318(g),317(g),307(v) 9. BD ( 1) N 3 - H 15 1.98358 -0.87836 318(v),313(v),104(v),319(v) 312(v) 10. BD ( 1) N 3 - H 16 1.98242 -0.87702 317(v),313(v),104(v),319(v) 312(v) 11. BD ( 1) C 4 - C 5 1.97325 -0.87847 318(g),320(g),330(v),324(v) 147(v),213(v),148(v),322(g) 316(v),214(v),82(v) 12. BD ( 1) C 4 - C 9 1.97331 -0.87848 317(g),328(g),322(v),329(v) 191(v),192(v),125(v),330(g) 315(v),126(v),82(v) 13. BD ( 2) C 4 - C 9 1.70784 -0.42677 321(v),326(v),311(v),194(v) 127(v),315(v),83(v),316(v) 14. BD ( 1) C 5 - C 6 1.97323 -0.84878 314(v),317(g),323(g),327(v) 104(v),169(v),170(v),322(g) 103(v),324(g) 15. BD ( 2) C 5 - C 6 1.64610 -0.40047 319(v),326(v),173(v) 16. BD ( 1) C 5 - H 14 1.97643 -0.67938 318(v),323(v),103(v),147(v) 314(v),320(g),107(v),317(g) 17. BD ( 1) C 6 - C 7 1.97977 -0.84126 322(v),320(g),325(g),329(v) 126(v),192(v),191(v),324(g) 327(g),125(v) 18. BD ( 1) C 6 - H 13 1.97805 -0.65324 317(v),325(v),125(v),169(v) 323(g),320(g),327(v),322(v) 19. BD ( 1) C 7 - C 8 1.97980 -0.84130 330(v),328(g),323(g),324(v) 214(v),148(v),147(v),329(g) 327(g),213(v) 20. BD ( 2) C 7 - C 8 1.61106 -0.38917 319(v),321(v) 21. BD ( 1) C 7 - H 12 1.97808 -0.64847 328(v),320(v),147(v),191(v) 325(g),323(g),329(v),324(v) 22. BD ( 1) C 8 - C 9 1.97323 -0.84839 314(v),318(g),325(g),327(v) 104(v),169(v),170(v),330(g) 103(v),329(g) 23. BD ( 1) C 8 - H 11 1.97804 -0.65297 318(v),323(v),213(v),169(v) 325(g),328(g),327(v),330(v) 24. BD ( 1) C 9 - H 10 1.97634 -0.67868 317(v),325(v),103(v),191(v) 314(v),328(g),107(v),318(g) 25. CR ( 1) C 1 1.99920 -10.23041 312(v),292(v),59(v),60(v) 61(v) 26. CR ( 1) C 2 1.99941 -10.39026 311(g),38(v),273(v) 27. CR ( 1) N 3 1.99941 -14.43539 103(v),106(v),265(v),260(v) 28. CR ( 1) C 4 1.99888 -10.24881 214(v),126(v),314(g),318(g) 317(g),328(v),320(v) 29. CR ( 1) C 5 1.99900 -10.18860 104(v),148(v),318(v),314(v) 323(v) 30. CR ( 1) C 6 1.99917 -10.17813 170(v),126(v),317(v),325(v) 31. CR ( 1) C 7 1.99916 -10.17414 192(v),148(v),328(v),320(v) 32. CR ( 1) C 8 1.99916 -10.17795 170(v),318(v),214(v),323(v) 33. CR ( 1) C 9 1.99900 -10.18829 104(v),192(v),317(v),314(v) 325(v) 34. CR ( 1) O 17 1.99970 -19.05405 59(v),307(v) 35. LP ( 1) O 17 1.97652 -0.88937 59(v),307(v),77(v),311(v) 36. LP ( 2) O 17 1.76685 -0.47702 311(v),307(v),61(v),60(v) 64(v) 37. RY*( 1) C 1 0.00174 0.49844 38. RY*( 2) C 1 0.00078 0.98406 39. RY*( 3) C 1 0.00038 0.88431 40. RY*( 4) C 1 0.00029 0.79057 41. RY*( 5) C 1 0.00022 0.48942 42. RY*( 6) C 1 0.00010 1.91623 43. RY*( 7) C 1 0.00010 0.74326 44. RY*( 8) C 1 0.00003 1.18894 45. RY*( 9) C 1 0.00003 0.92065 46. RY*( 10) C 1 0.00004 1.02898 47. RY*( 11) C 1 0.00001 1.27729 48. RY*( 12) C 1 0.00000 2.76995 49. RY*( 13) C 1 0.00000 0.58342 50. RY*( 14) C 1 0.00000 2.55811 51. RY*( 15) C 1 0.00000 0.32285 52. RY*( 16) C 1 0.00000 3.14312 53. RY*( 17) C 1 0.00000 2.88161 54. RY*( 18) C 1 0.00000 3.15439 55. RY*( 19) C 1 0.00001 1.06350 56. RY*( 20) C 1 0.00000 3.27099 57. RY*( 21) C 1 0.00000 22.48473 58. RY*( 22) C 1 0.00000 3.09810 59. RY*( 1) C 2 0.01818 0.74113 60. RY*( 2) C 2 0.00494 1.64580 61. RY*( 3) C 2 0.00189 2.00480 62. RY*( 4) C 2 0.00110 1.35095 63. RY*( 5) C 2 0.00093 1.59680 64. RY*( 6) C 2 0.00054 1.43295 65. RY*( 7) C 2 0.00047 1.41522 66. RY*( 8) C 2 0.00023 0.98460 67. RY*( 9) C 2 0.00021 1.38268 68. RY*( 10) C 2 0.00008 2.84622 69. RY*( 11) C 2 0.00005 1.45223 70. RY*( 12) C 2 0.00003 1.61962 71. RY*( 13) C 2 0.00003 6.19350 72. RY*( 14) C 2 0.00001 2.63535 73. RY*( 15) C 2 0.00000 14.51138 74. RY*( 16) C 2 0.00000 2.94034 75. RY*( 17) C 2 0.00000 1.68299 76. RY*( 18) C 2 0.00000 2.82789 77. RY*( 19) C 2 0.00000 3.05194 78. RY*( 20) C 2 0.00000 3.11864 79. RY*( 21) C 2 0.00000 2.52034 80. RY*( 22) C 2 0.00000 2.66294 81. RY*( 1) N 3 0.00361 0.68822 82. RY*( 2) N 3 0.00316 0.67415 83. RY*( 3) N 3 0.00192 0.90670 84. RY*( 4) N 3 0.00085 0.90496 85. RY*( 5) N 3 0.00049 0.89482 86. RY*( 6) N 3 0.00044 1.31879 87. RY*( 7) N 3 0.00027 1.09145 88. RY*( 8) N 3 0.00021 1.66529 89. RY*( 9) N 3 0.00018 1.49491 90. RY*( 10) N 3 0.00013 1.30635 91. RY*( 11) N 3 0.00004 3.00192 92. RY*( 12) N 3 0.00003 1.63584 93. RY*( 13) N 3 0.00002 2.43350 94. RY*( 14) N 3 0.00001 4.23565 95. RY*( 15) N 3 0.00000 35.04439 96. RY*( 16) N 3 0.00000 2.87583 97. RY*( 17) N 3 0.00000 2.10038 98. RY*( 18) N 3 0.00001 4.41452 99. RY*( 19) N 3 0.00000 3.35788 100. RY*( 20) N 3 0.00000 4.69562 101. RY*( 21) N 3 0.00000 4.01926 102. RY*( 22) N 3 0.00000 4.29448 103. RY*( 1) C 4 0.00537 1.07470 104. RY*( 2) C 4 0.00488 1.01815 105. RY*( 3) C 4 0.00387 0.77466 106. RY*( 4) C 4 0.00127 0.81781 107. RY*( 5) C 4 0.00118 2.47633 108. RY*( 6) C 4 0.00092 2.19728 109. RY*( 7) C 4 0.00072 2.45095 110. RY*( 8) C 4 0.00062 1.73894 111. RY*( 9) C 4 0.00027 1.15252 112. RY*( 10) C 4 0.00017 2.35558 113. RY*( 11) C 4 0.00011 4.53117 114. RY*( 12) C 4 0.00012 2.01672 115. RY*( 13) C 4 0.00008 3.49412 116. RY*( 14) C 4 0.00005 2.60187 117. RY*( 15) C 4 0.00005 2.19111 118. RY*( 16) C 4 0.00006 1.70078 119. RY*( 17) C 4 0.00003 1.91654 120. RY*( 18) C 4 0.00000 2.65931 121. RY*( 19) C 4 0.00000 16.11788 122. RY*( 20) C 4 0.00001 2.07671 123. RY*( 21) C 4 0.00000 2.01457 124. RY*( 22) C 4 0.00001 3.00805 125. RY*( 1) C 5 0.00537 1.17331 126. RY*( 2) C 5 0.00218 1.15211 127. RY*( 3) C 5 0.00126 0.73899 128. RY*( 4) C 5 0.00102 1.21897 129. RY*( 5) C 5 0.00053 1.81964 130. RY*( 6) C 5 0.00040 1.51708 131. RY*( 7) C 5 0.00020 1.27462 132. RY*( 8) C 5 0.00017 2.45591 133. RY*( 9) C 5 0.00010 1.30191 134. RY*( 10) C 5 0.00008 2.32564 135. RY*( 11) C 5 0.00006 0.85150 136. RY*( 12) C 5 0.00005 1.45715 137. RY*( 13) C 5 0.00003 2.72250 138. RY*( 14) C 5 0.00003 1.04355 139. RY*( 15) C 5 0.00000 19.76111 140. RY*( 16) C 5 0.00000 2.48553 141. RY*( 17) C 5 0.00000 2.60614 142. RY*( 18) C 5 0.00000 2.91839 143. RY*( 19) C 5 0.00001 1.86602 144. RY*( 20) C 5 0.00001 2.78245 145. RY*( 21) C 5 0.00001 2.72173 146. RY*( 22) C 5 0.00000 3.15846 147. RY*( 1) C 6 0.00651 1.12193 148. RY*( 2) C 6 0.00225 1.17548 149. RY*( 3) C 6 0.00067 0.65381 150. RY*( 4) C 6 0.00066 1.82882 151. RY*( 5) C 6 0.00055 1.52072 152. RY*( 6) C 6 0.00037 2.27974 153. RY*( 7) C 6 0.00020 2.24884 154. RY*( 8) C 6 0.00012 1.72829 155. RY*( 9) C 6 0.00008 0.91769 156. RY*( 10) C 6 0.00004 1.89619 157. RY*( 11) C 6 0.00004 2.05282 158. RY*( 12) C 6 0.00002 2.41271 159. RY*( 13) C 6 0.00000 1.80587 160. RY*( 14) C 6 0.00000 2.34156 161. RY*( 15) C 6 0.00001 1.22009 162. RY*( 16) C 6 0.00000 2.28633 163. RY*( 17) C 6 0.00001 2.24844 164. RY*( 18) C 6 0.00000 2.55104 165. RY*( 19) C 6 0.00000 2.61482 166. RY*( 20) C 6 0.00000 1.06775 167. RY*( 21) C 6 0.00000 20.10636 168. RY*( 22) C 6 0.00000 3.08578 169. RY*( 1) C 7 0.00614 1.14758 170. RY*( 2) C 7 0.00216 1.25373 171. RY*( 3) C 7 0.00078 1.16746 172. RY*( 4) C 7 0.00062 1.71525 173. RY*( 5) C 7 0.00049 0.49669 174. RY*( 6) C 7 0.00033 2.66953 175. RY*( 7) C 7 0.00019 1.74744 176. RY*( 8) C 7 0.00012 1.12427 177. RY*( 9) C 7 0.00007 2.78523 178. RY*( 10) C 7 0.00006 2.46061 179. RY*( 11) C 7 0.00003 3.36581 180. RY*( 12) C 7 0.00001 3.00903 181. RY*( 13) C 7 0.00001 1.72913 182. RY*( 14) C 7 0.00000 18.91700 183. RY*( 15) C 7 0.00001 1.27088 184. RY*( 16) C 7 0.00000 3.04154 185. RY*( 17) C 7 0.00000 2.70076 186. RY*( 18) C 7 0.00000 1.53584 187. RY*( 19) C 7 0.00000 0.28361 188. RY*( 20) C 7 0.00000 2.48088 189. RY*( 21) C 7 0.00000 1.21189 190. RY*( 22) C 7 0.00000 3.19784 191. RY*( 1) C 8 0.00652 1.12344 192. RY*( 2) C 8 0.00224 1.17623 193. RY*( 3) C 8 0.00066 1.86654 194. RY*( 4) C 8 0.00062 0.46461 195. RY*( 5) C 8 0.00056 1.48887 196. RY*( 6) C 8 0.00039 2.44254 197. RY*( 7) C 8 0.00020 2.23242 198. RY*( 8) C 8 0.00013 1.74064 199. RY*( 9) C 8 0.00008 0.90805 200. RY*( 10) C 8 0.00004 2.70329 201. RY*( 11) C 8 0.00001 1.32936 202. RY*( 12) C 8 0.00002 1.61682 203. RY*( 13) C 8 0.00001 2.25296 204. RY*( 14) C 8 0.00002 2.20237 205. RY*( 15) C 8 0.00001 1.30364 206. RY*( 16) C 8 0.00000 2.42682 207. RY*( 17) C 8 0.00000 2.57064 208. RY*( 18) C 8 0.00001 3.04580 209. RY*( 19) C 8 0.00001 2.71137 210. RY*( 20) C 8 0.00000 2.34165 211. RY*( 21) C 8 0.00000 19.24059 212. RY*( 22) C 8 0.00000 1.98466 213. RY*( 1) C 9 0.00540 1.17072 214. RY*( 2) C 9 0.00226 1.12748 215. RY*( 3) C 9 0.00139 0.67122 216. RY*( 4) C 9 0.00107 1.39247 217. RY*( 5) C 9 0.00052 1.70969 218. RY*( 6) C 9 0.00039 1.51835 219. RY*( 7) C 9 0.00021 1.21864 220. RY*( 8) C 9 0.00017 2.49197 221. RY*( 9) C 9 0.00010 1.41523 222. RY*( 10) C 9 0.00009 2.24413 223. RY*( 11) C 9 0.00006 1.03610 224. RY*( 12) C 9 0.00005 1.35298 225. RY*( 13) C 9 0.00003 2.65412 226. RY*( 14) C 9 0.00003 1.22209 227. RY*( 15) C 9 0.00001 2.77935 228. RY*( 16) C 9 0.00001 2.47868 229. RY*( 17) C 9 0.00001 2.83144 230. RY*( 18) C 9 0.00000 2.89623 231. RY*( 19) C 9 0.00000 2.56657 232. RY*( 20) C 9 0.00000 18.56813 233. RY*( 21) C 9 0.00001 2.77238 234. RY*( 22) C 9 0.00000 3.23558 235. RY*( 1) H 10 0.00057 1.17598 236. RY*( 2) H 10 0.00020 1.80862 237. RY*( 3) H 10 0.00015 2.00501 238. RY*( 4) H 10 0.00004 2.39076 239. RY*( 5) H 10 0.00004 2.40299 240. RY*( 1) H 11 0.00044 1.01814 241. RY*( 2) H 11 0.00019 1.78999 242. RY*( 3) H 11 0.00018 2.03457 243. RY*( 4) H 11 0.00004 2.47907 244. RY*( 5) H 11 0.00004 2.45539 245. RY*( 1) H 12 0.00031 1.16319 246. RY*( 2) H 12 0.00019 1.79616 247. RY*( 3) H 12 0.00017 2.01965 248. RY*( 4) H 12 0.00005 2.42914 249. RY*( 5) H 12 0.00003 2.41185 250. RY*( 1) H 13 0.00045 1.01349 251. RY*( 2) H 13 0.00019 1.78973 252. RY*( 3) H 13 0.00018 2.03497 253. RY*( 4) H 13 0.00004 2.48022 254. RY*( 5) H 13 0.00004 2.45563 255. RY*( 1) H 14 0.00056 1.17088 256. RY*( 2) H 14 0.00020 1.80706 257. RY*( 3) H 14 0.00015 2.01339 258. RY*( 4) H 14 0.00004 2.39104 259. RY*( 5) H 14 0.00004 2.40103 260. RY*( 1) H 15 0.00078 1.01094 261. RY*( 2) H 15 0.00025 2.03364 262. RY*( 3) H 15 0.00015 2.08943 263. RY*( 4) H 15 0.00014 1.81988 264. RY*( 5) H 15 0.00002 2.27122 265. RY*( 1) H 16 0.00076 1.03094 266. RY*( 2) H 16 0.00024 2.03505 267. RY*( 3) H 16 0.00015 2.05377 268. RY*( 4) H 16 0.00014 1.85344 269. RY*( 5) H 16 0.00002 2.25803 270. RY*( 1) O 17 0.00294 0.71329 271. RY*( 2) O 17 0.00088 0.77566 272. RY*( 3) O 17 0.00055 0.53856 273. RY*( 4) O 17 0.00019 1.33303 274. RY*( 5) O 17 0.00013 2.18080 275. RY*( 6) O 17 0.00009 1.72715 276. RY*( 7) O 17 0.00004 1.61225 277. RY*( 8) O 17 0.00005 2.23201 278. RY*( 9) O 17 0.00001 1.21505 279. RY*( 10) O 17 0.00001 4.97329 280. RY*( 11) O 17 0.00001 4.11559 281. RY*( 12) O 17 0.00001 1.01808 282. RY*( 13) O 17 0.00000 4.70394 283. RY*( 14) O 17 0.00000 6.34479 284. RY*( 15) O 17 0.00001 1.83630 285. RY*( 16) O 17 0.00000 6.37396 286. RY*( 17) O 17 0.00000 1.33990 287. RY*( 18) O 17 0.00000 6.25868 288. RY*( 19) O 17 0.00000 49.08273 289. RY*( 20) O 17 0.00000 6.32314 290. RY*( 21) O 17 0.00001 1.36258 291. RY*( 22) O 17 0.00000 6.60635 292. RY*( 1) H 18 0.00066 0.82364 293. RY*( 2) H 18 0.00015 1.73047 294. RY*( 3) H 18 0.00012 2.03859 295. RY*( 4) H 18 0.00010 2.07263 296. RY*( 5) H 18 0.00002 2.01722 297. RY*( 1) H 19 0.00063 0.61329 298. RY*( 2) H 19 0.00013 1.77647 299. RY*( 3) H 19 0.00010 1.83803 300. RY*( 4) H 19 0.00008 2.11461 301. RY*( 5) H 19 0.00003 2.24695 302. RY*( 1) H 20 0.00061 0.60066 303. RY*( 2) H 20 0.00012 1.77907 304. RY*( 3) H 20 0.00010 1.82530 305. RY*( 4) H 20 0.00008 2.12834 306. RY*( 5) H 20 0.00003 2.25985 307. BD*( 1) C 1 - C 2 0.04282 0.19990 308. BD*( 1) C 1 - H 18 0.00380 0.22597 309. BD*( 1) C 1 - H 19 0.00486 0.19885 310. BD*( 1) C 1 - H 20 0.00485 0.19973 311. BD*( 1) C 2 - N 3 0.24174 -0.07522 319(v),60(g),81(g),84(g) 270(v),64(g),308(v),314(g) 312. BD*( 1) C 2 - O 17 0.01299 0.48685 313. BD*( 2) C 2 - O 17 0.07494 -0.18598 314. BD*( 1) N 3 - C 4 0.03729 0.12686 315. BD*( 1) N 3 - H 15 0.01113 0.14507 316. BD*( 1) N 3 - H 16 0.01098 0.14392 317. BD*( 1) C 4 - C 5 0.02308 0.40894 318. BD*( 1) C 4 - C 9 0.02301 0.40956 319. BD*( 2) C 4 - C 9 0.41070 -0.13827 321(v),326(v),311(v),215(g) 316(v),194(v) 320. BD*( 1) C 5 - C 6 0.01434 0.42058 321. BD*( 2) C 5 - C 6 0.31062 -0.11845 326(v),319(v),149(g) 322. BD*( 1) C 5 - H 14 0.01336 0.26935 323. BD*( 1) C 6 - C 7 0.01474 0.43025 324. BD*( 1) C 6 - H 13 0.01247 0.30377 325. BD*( 1) C 7 - C 8 0.01473 0.43063 326. BD*( 2) C 7 - C 8 0.28486 -0.10656 321(v),319(v),173(g),194(g) 327. BD*( 1) C 7 - H 12 0.01269 0.31129 328. BD*( 1) C 8 - C 9 0.01435 0.42067 329. BD*( 1) C 8 - H 11 0.01247 0.30398 330. BD*( 1) C 9 - H 10 0.01331 0.27054 ------------------------------- Total Lewis 70.24373 ( 97.5607%) Valence non-Lewis 1.62013 ( 2.2502%) Rydberg non-Lewis 0.13614 ( 0.1891%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C8H10N1O1(1+)\ESSELMAN\12 -May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H 10ON(+1) N-protonated acetanilide C1\\1,1\C\C,1,1.487072507\N,2,1.6457 91329,1,111.5633577\C,3,1.471808222,2,114.8087538,1,174.5253426,0\C,4, 1.386527128,3,118.6959892,2,-89.5644525,0\C,5,1.389599949,4,118.440939 7,3,178.8220628,0\C,6,1.3916576,5,120.0908621,4,-0.25439595,0\C,7,1.39 1442025,6,120.437727,5,0.05294041,0\C,4,1.386146841,5,122.4920764,6,0. 4736307,0\H,9,1.084540481,4,121.2511284,5,179.503829,0\H,8,1.082152359 ,9,119.5870594,4,-179.7308611,0\H,7,1.082474816,6,119.7777753,5,179.95 55939,0\H,6,1.082162934,7,120.3130223,8,-179.8767185,0\H,5,1.084671933 ,6,120.2925385,7,179.8539459,0\H,3,1.023855513,4,110.3869693,5,32.5963 2166,0\H,3,1.024245967,4,110.1692592,5,149.4064209,0\O,2,1.167266447,3 ,115.7921968,4,-5.46014841,0\H,1,1.088070973,2,108.8202894,3,176.65059 63,0\H,1,1.094158561,2,110.1161956,3,-63.37329238,0\H,1,1.093377982,2, 110.76599,3,55.82920407,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-440. 7260404\RMSD=7.446e-09\Dipole=0.8008484,-0.1467762,-2.3186393\Quadrupo le=-12.6927659,-3.9798415,16.6726073,0.2834609,3.2829491,1.2189868\PG= C01 [X(C8H10N1O1)]\\@ The archive entry for this job was punched. DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 8 minutes 36.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.7 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 14:29:15 2026.