Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262247/Gau-32822.inp" -scrdir="/scratch/webmo-1704971/262247/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32824. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------- C7H5O4N o-nitrobenzoic acid 1 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 C 3 B9 4 A8 5 D7 0 O 10 B10 3 A9 4 D8 0 H 11 B11 10 A10 3 D9 0 O 10 B12 3 A11 4 D10 0 N 2 B13 1 A12 6 D11 0 O 14 B14 2 A13 1 D12 0 O 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.3863 B2 1.39608 B3 1.39321 B4 1.38989 B5 1.38891 B6 1.08264 B7 1.08283 B8 1.08226 B9 1.49842 B10 1.34733 B11 0.97055 B12 1.20284 B13 1.47542 B14 1.2231 B15 1.22363 B16 1.08105 A1 121.89095 A2 117.90346 A3 120.85346 A4 119.25414 A5 119.66552 A6 120.17104 A7 120.68805 A8 117.08404 A9 112.36783 A10 107.34946 A11 123.68867 A12 117.05078 A13 117.18666 A14 117.36545 A15 119.14784 D1 1.58732 D2 -0.95673 D3 -1.12892 D4 -179.30744 D5 -179.59797 D6 179.34827 D7 176.67425 D8 -129.63611 D9 -178.4111 D10 45.79596 D11 174.73682 D12 -141.75257 D13 36.16508 D14 179.98138 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 1.386303 3 6 0 1.185347 0.000000 2.123857 4 6 0 2.389148 0.034106 1.423327 5 6 0 2.404998 0.047105 0.033587 6 6 0 1.211534 0.023874 -0.678739 7 1 0 1.219116 0.035397 -1.761288 8 1 0 3.351717 0.072330 -0.491403 9 1 0 3.313405 0.041403 1.986345 10 6 0 1.267425 -0.089105 3.617372 11 8 0 0.495981 -1.075105 4.115355 12 1 0 0.583664 -1.051160 5.081640 13 8 0 2.005141 0.585374 4.286451 14 7 0 -1.310594 0.094732 2.057293 15 8 0 -1.370863 0.774368 3.072401 16 8 0 -2.254395 -0.479995 1.531752 17 1 0 -0.944156 -0.000307 -0.526543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386303 0.000000 3 C 2.432245 1.396078 0.000000 4 C 2.781196 2.389678 1.393212 0.000000 5 C 2.405694 2.759724 2.420536 1.389891 0.000000 6 C 1.388910 2.394323 2.802819 2.409472 1.390073 7 H 2.142342 3.375621 3.885452 3.392749 2.151285 8 H 3.388320 3.842527 3.396759 2.143407 1.082833 9 H 3.863409 3.367554 2.132898 1.082263 2.153717 10 C 3.834017 2.567484 1.498421 2.467241 3.762465 11 O 4.282288 2.974823 2.365828 3.472959 4.643762 12 H 5.221940 3.886015 3.196160 4.221472 5.477799 13 O 4.768324 3.574089 2.385695 2.940890 4.305400 14 N 2.441124 1.475418 2.498625 3.754155 4.231227 15 O 3.452327 2.306911 2.834360 4.171944 4.901064 16 O 2.767482 2.309512 3.523182 4.673172 4.922629 17 H 1.081054 2.133169 3.399912 3.861876 3.396001 6 7 8 9 10 6 C 0.000000 7 H 1.082637 0.000000 8 H 2.148912 2.482329 0.000000 9 H 3.394236 4.293114 2.478237 0.000000 10 C 4.297959 5.380317 4.610029 2.619793 0.000000 11 O 4.970222 6.024206 5.540221 3.703668 1.347334 12 H 5.893376 6.957734 6.323223 4.269196 1.880734 13 O 5.059467 6.123353 4.990428 2.701471 1.202836 14 N 3.721831 4.580886 5.313521 4.624851 3.018911 15 O 4.615525 5.533409 5.957879 4.864065 2.828983 16 O 4.141596 4.814043 5.985542 5.610606 4.111669 17 H 2.161191 2.491106 4.296630 4.944003 4.697979 11 12 13 14 15 11 O 0.000000 12 H 0.970550 0.000000 13 O 2.250340 2.308933 0.000000 14 N 2.977893 3.748060 4.025416 0.000000 15 O 2.827262 3.345111 3.592637 1.223103 0.000000 16 O 3.820173 4.580667 5.183341 1.223628 2.174317 17 H 4.977590 5.906796 5.675059 2.611421 3.706022 16 17 16 O 0.000000 17 H 2.486646 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -1.772507 0.995739 0.005079 2 6 0 -0.440751 0.611654 -0.022113 3 6 0 -0.059877 -0.731303 -0.001233 4 6 0 -1.066528 -1.694346 0.014321 5 6 0 -2.406320 -1.324836 0.029062 6 6 0 -2.760085 0.019467 0.030661 7 1 0 -3.802447 0.311846 0.040606 8 1 0 -3.173034 -2.089362 0.042382 9 1 0 -0.781349 -2.738320 0.023546 10 6 0 1.354600 -1.221864 0.060968 11 8 0 2.072959 -0.595906 1.013567 12 1 0 2.976337 -0.948404 0.973299 13 8 0 1.775149 -2.131532 -0.604207 14 7 0 0.563552 1.682472 -0.169028 15 8 0 1.536958 1.443338 -0.869939 16 8 0 0.335156 2.748014 0.387497 17 1 0 -2.017336 2.048559 -0.012441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1929598 1.0614664 0.6137867 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 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 **** 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 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 **** 14 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 378 symmetry adapted cartesian basis functions of A symmetry. There are 354 symmetry adapted basis functions of A symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 685.1659672694 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.44D-06 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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) = -625.513506145 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19260 -19.17575 -19.17503 -19.13704 -14.56889 Alpha occ. eigenvalues -- -10.33421 -10.26384 -10.23665 -10.22143 -10.21868 Alpha occ. eigenvalues -- -10.21776 -10.21698 -1.25135 -1.13536 -1.07885 Alpha occ. eigenvalues -- -1.04719 -0.91899 -0.83127 -0.81032 -0.73211 Alpha occ. eigenvalues -- -0.69251 -0.63945 -0.62239 -0.58339 -0.55873 Alpha occ. eigenvalues -- -0.54287 -0.53621 -0.51186 -0.50620 -0.50063 Alpha occ. eigenvalues -- -0.47663 -0.46441 -0.43659 -0.41650 -0.41028 Alpha occ. eigenvalues -- -0.39954 -0.35153 -0.33246 -0.33104 -0.32683 Alpha occ. eigenvalues -- -0.31680 -0.29669 -0.29345 Alpha virt. eigenvalues -- -0.10942 -0.06842 -0.04086 -0.01166 -0.00037 Alpha virt. eigenvalues -- 0.00179 0.01467 0.02809 0.03648 0.04032 Alpha virt. eigenvalues -- 0.04822 0.06533 0.06824 0.07388 0.08165 Alpha virt. eigenvalues -- 0.09672 0.09761 0.10638 0.10954 0.12291 Alpha virt. eigenvalues -- 0.12377 0.12637 0.13244 0.13797 0.15034 Alpha virt. eigenvalues -- 0.15343 0.16412 0.17205 0.17505 0.18110 Alpha virt. eigenvalues -- 0.18175 0.18732 0.18765 0.19785 0.20091 Alpha virt. eigenvalues -- 0.20643 0.20906 0.21342 0.21778 0.22757 Alpha virt. eigenvalues -- 0.23708 0.24437 0.24812 0.25473 0.26073 Alpha virt. eigenvalues -- 0.26637 0.27344 0.27852 0.28248 0.29135 Alpha virt. eigenvalues -- 0.29482 0.30230 0.30846 0.31809 0.32670 Alpha virt. eigenvalues -- 0.32920 0.33638 0.34667 0.35247 0.36268 Alpha virt. eigenvalues -- 0.36752 0.37436 0.39393 0.40656 0.42778 Alpha virt. eigenvalues -- 0.43231 0.44598 0.46379 0.47643 0.48497 Alpha virt. eigenvalues -- 0.49058 0.49676 0.50803 0.51062 0.53100 Alpha virt. eigenvalues -- 0.53249 0.54795 0.56094 0.56737 0.56890 Alpha virt. eigenvalues -- 0.58148 0.59507 0.61027 0.61913 0.62541 Alpha virt. eigenvalues -- 0.63845 0.64765 0.66062 0.67315 0.68050 Alpha virt. eigenvalues -- 0.68522 0.69505 0.72063 0.73060 0.74349 Alpha virt. eigenvalues -- 0.75316 0.76467 0.77338 0.77495 0.78089 Alpha virt. eigenvalues -- 0.79285 0.80548 0.81337 0.82674 0.84724 Alpha virt. eigenvalues -- 0.85329 0.89452 0.89924 0.91537 0.95139 Alpha virt. eigenvalues -- 0.96576 0.98225 0.98480 1.00968 1.03005 Alpha virt. eigenvalues -- 1.03370 1.05000 1.06914 1.08284 1.09927 Alpha virt. eigenvalues -- 1.10459 1.12127 1.13043 1.13768 1.14387 Alpha virt. eigenvalues -- 1.15386 1.16196 1.18524 1.19627 1.20558 Alpha virt. eigenvalues -- 1.20868 1.22263 1.23065 1.24413 1.25685 Alpha virt. eigenvalues -- 1.27257 1.29519 1.30301 1.30422 1.32857 Alpha virt. eigenvalues -- 1.34242 1.34890 1.36075 1.37863 1.41989 Alpha virt. eigenvalues -- 1.44325 1.46637 1.47129 1.49554 1.51838 Alpha virt. eigenvalues -- 1.52389 1.53557 1.55924 1.57283 1.59316 Alpha virt. eigenvalues -- 1.60416 1.61663 1.62651 1.64349 1.65715 Alpha virt. eigenvalues -- 1.68112 1.69863 1.72700 1.74263 1.77138 Alpha virt. eigenvalues -- 1.79162 1.80316 1.81963 1.85578 1.88976 Alpha virt. eigenvalues -- 1.92479 1.93367 1.95256 1.96623 2.00577 Alpha virt. eigenvalues -- 2.06477 2.08435 2.09917 2.13910 2.16528 Alpha virt. eigenvalues -- 2.21504 2.26757 2.28825 2.32941 2.34720 Alpha virt. eigenvalues -- 2.36062 2.41603 2.49776 2.53238 2.56602 Alpha virt. eigenvalues -- 2.58130 2.59779 2.61417 2.62014 2.64143 Alpha virt. eigenvalues -- 2.65708 2.67944 2.69873 2.72948 2.73421 Alpha virt. eigenvalues -- 2.76293 2.81086 2.82065 2.86339 2.89484 Alpha virt. eigenvalues -- 2.92032 2.97190 2.98197 3.03925 3.07910 Alpha virt. eigenvalues -- 3.08524 3.10820 3.11427 3.15739 3.18150 Alpha virt. eigenvalues -- 3.20141 3.21270 3.25951 3.26642 3.30607 Alpha virt. eigenvalues -- 3.32461 3.35449 3.39238 3.40620 3.42509 Alpha virt. eigenvalues -- 3.43267 3.43676 3.45683 3.48903 3.50166 Alpha virt. eigenvalues -- 3.53408 3.56111 3.56854 3.58991 3.59737 Alpha virt. eigenvalues -- 3.60776 3.63222 3.65911 3.68779 3.71119 Alpha virt. eigenvalues -- 3.73994 3.75687 3.77344 3.80234 3.83508 Alpha virt. eigenvalues -- 3.86385 3.87563 3.90136 3.91787 3.94143 Alpha virt. eigenvalues -- 3.98416 4.02502 4.11908 4.14314 4.30812 Alpha virt. eigenvalues -- 4.39427 4.51942 4.58024 4.63851 4.75527 Alpha virt. eigenvalues -- 4.79930 4.83846 4.88095 4.96842 4.99087 Alpha virt. eigenvalues -- 5.03685 5.06167 5.07220 5.07628 5.15268 Alpha virt. eigenvalues -- 5.23039 5.28500 5.38990 5.40593 5.50299 Alpha virt. eigenvalues -- 5.76987 5.95235 6.11177 6.30911 6.74100 Alpha virt. eigenvalues -- 6.74854 6.78877 6.79455 6.80649 6.84033 Alpha virt. eigenvalues -- 6.85262 6.93568 6.95773 6.97572 6.99545 Alpha virt. eigenvalues -- 7.03573 7.08842 7.12948 7.15073 7.20641 Alpha virt. eigenvalues -- 7.25744 7.26104 7.28493 7.34939 23.61426 Alpha virt. eigenvalues -- 23.94282 23.97869 24.05000 24.08167 24.10320 Alpha virt. eigenvalues -- 24.22639 35.56474 49.92047 49.93444 50.00102 Alpha virt. eigenvalues -- 50.03047 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19260 -19.17575 -19.17503 -19.13704 -14.56889 1 1 C 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 2 2S -0.00002 0.00000 0.00003 0.00000 0.00010 3 2PX -0.00004 0.00001 0.00007 0.00000 0.00010 4 2PY -0.00000 0.00005 -0.00002 -0.00000 0.00010 5 2PZ 0.00002 0.00002 0.00005 0.00001 -0.00001 6 3S 0.00012 0.00012 -0.00029 -0.00000 -0.00157 7 3PX 0.00033 0.00012 -0.00060 -0.00003 -0.00111 8 3PY 0.00000 -0.00038 0.00025 0.00001 -0.00031 9 3PZ -0.00009 -0.00005 -0.00024 -0.00004 0.00005 10 4S 0.00055 0.00226 -0.00244 0.00227 0.01289 11 4PX 0.00018 0.00160 -0.00127 0.00087 0.00079 12 4PY -0.00010 -0.00063 0.00112 -0.00053 -0.00945 13 4PZ -0.00031 -0.00064 0.00005 0.00016 0.00030 14 5S -0.00091 0.07521 0.02100 0.01853 0.02928 15 5PX 0.00068 0.00802 0.00787 0.00063 0.00384 16 5PY -0.00057 -0.00920 -0.00105 -0.00226 -0.00790 17 5PZ -0.00085 0.00125 -0.00117 0.00013 -0.00020 18 6D 0 0.00000 0.00002 -0.00002 0.00001 0.00010 19 6D+1 0.00002 0.00005 -0.00003 -0.00001 0.00000 20 6D-1 0.00000 0.00001 -0.00002 0.00001 0.00001 21 6D+2 0.00001 0.00001 -0.00002 -0.00000 -0.00001 22 6D-2 -0.00001 -0.00001 0.00004 0.00002 0.00005 23 7D 0 -0.00014 -0.00007 0.00023 -0.00004 -0.00076 24 7D+1 -0.00024 -0.00045 -0.00013 -0.00001 0.00005 25 7D-1 0.00001 -0.00008 0.00015 -0.00002 -0.00008 26 7D+2 0.00008 -0.00007 -0.00038 -0.00002 -0.00177 27 7D-2 -0.00007 -0.00022 0.00005 0.00001 -0.00122 28 2 C 1S 0.00000 -0.00001 -0.00001 -0.00000 0.00003 29 2S -0.00002 0.00007 0.00007 0.00000 -0.00010 30 2PX -0.00004 0.00009 0.00005 0.00007 0.00017 31 2PY -0.00001 0.00006 0.00011 0.00001 0.00014 32 2PZ 0.00004 -0.00007 0.00007 -0.00002 -0.00002 33 3S 0.00049 -0.00044 -0.00046 0.00002 0.00088 34 3PX 0.00030 -0.00063 -0.00054 -0.00039 0.00007 35 3PY -0.00002 -0.00062 -0.00079 -0.00022 0.00034 36 3PZ -0.00016 0.00034 -0.00024 0.00009 -0.00003 37 4S -0.00515 0.00092 0.00360 -0.00015 -0.00583 38 4PX -0.00149 0.00177 0.00009 0.00237 0.01500 39 4PY 0.00192 -0.00056 0.00029 -0.00030 0.01625 40 4PZ 0.00113 0.00122 -0.00087 -0.00082 -0.00120 41 5S -0.04057 -0.05679 -0.00948 -0.02240 -0.08765 42 5PX -0.00488 0.04007 0.02251 0.00843 0.01410 43 5PY 0.00970 0.00291 0.00344 0.00282 0.02547 44 5PZ 0.00258 -0.00514 0.00159 -0.00041 0.00011 45 6D 0 -0.00003 0.00007 0.00006 0.00002 -0.00004 46 6D+1 0.00003 0.00007 0.00009 0.00001 0.00001 47 6D-1 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 48 6D+2 0.00005 0.00008 -0.00003 -0.00001 -0.00004 49 6D-2 -0.00004 -0.00012 -0.00009 0.00001 0.00032 50 7D 0 0.00038 -0.00022 -0.00007 -0.00010 -0.00015 51 7D+1 -0.00024 0.00000 -0.00088 -0.00016 -0.00001 52 7D-1 0.00012 0.00073 0.00005 0.00007 -0.00000 53 7D+2 -0.00029 -0.00185 0.00139 -0.00030 0.00084 54 7D-2 0.00042 -0.00015 -0.00078 0.00021 -0.00350 55 3 C 1S -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 56 2S 0.00004 0.00003 0.00001 0.00004 0.00007 57 2PX 0.00011 -0.00002 0.00005 0.00009 0.00005 58 2PY -0.00003 0.00006 0.00006 -0.00003 0.00008 59 2PZ 0.00001 -0.00006 -0.00002 -0.00005 0.00000 60 3S 0.00006 -0.00010 0.00002 -0.00019 -0.00107 61 3PX -0.00084 0.00027 -0.00035 -0.00070 -0.00022 62 3PY 0.00039 -0.00061 -0.00020 0.00002 -0.00061 63 3PZ -0.00004 0.00026 0.00006 0.00016 0.00000 64 4S -0.00865 -0.00458 -0.00012 0.00206 0.01197 65 4PX -0.00271 -0.00076 -0.00023 -0.00207 -0.01640 66 4PY 0.00484 -0.00114 0.00051 -0.00058 0.00331 67 4PZ -0.00241 -0.00063 0.00059 0.00260 0.00018 68 5S 0.02188 0.04004 0.02365 0.01529 0.06482 69 5PX 0.00872 -0.04085 -0.03082 -0.00853 -0.03684 70 5PY 0.02244 -0.01139 -0.01731 0.00273 0.01415 71 5PZ -0.00239 0.00308 -0.00033 -0.00115 -0.00084 72 6D 0 0.00000 -0.00002 0.00002 0.00002 0.00009 73 6D+1 -0.00002 0.00001 -0.00001 -0.00010 0.00004 74 6D-1 -0.00008 0.00000 -0.00003 -0.00002 0.00002 75 6D+2 -0.00006 0.00005 -0.00001 -0.00005 -0.00006 76 6D-2 0.00004 0.00004 -0.00001 -0.00002 0.00011 77 7D 0 0.00040 0.00039 -0.00005 0.00006 -0.00061 78 7D+1 -0.00007 -0.00010 0.00017 0.00090 -0.00025 79 7D-1 0.00048 0.00025 0.00035 -0.00010 -0.00005 80 7D+2 -0.00034 -0.00016 0.00051 0.00002 0.00187 81 7D-2 -0.00007 0.00050 -0.00025 0.00151 -0.00229 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242 2S 0.90899 243 2PX 0.36009 244 2PY 0.29802 245 2PZ 0.31352 246 3S 1.01398 247 3PX 0.73062 248 3PY 0.62677 249 3PZ 0.65094 250 4S 0.91307 251 4PX 0.54630 252 4PY 0.40441 253 4PZ 0.45732 254 5S 0.04669 255 5PX 0.03245 256 5PY -0.00424 257 5PZ 0.02454 258 6D 0 0.00048 259 6D+1 0.00046 260 6D-1 0.00126 261 6D+2 0.00070 262 6D-2 0.00069 263 7D 0 0.00729 264 7D+1 0.00418 265 7D-1 0.00511 266 7D+2 0.00709 267 7D-2 0.00481 268 14 N 1S 1.09497 269 2S 0.89587 270 2PX 0.25620 271 2PY 0.25979 272 2PZ 0.24235 273 3S 0.90803 274 3PX 0.57580 275 3PY 0.58306 276 3PZ 0.54561 277 4S 0.41646 278 4PX 0.16207 279 4PY 0.13042 280 4PZ 0.22489 281 5S 0.19426 282 5PX 0.02884 283 5PY 0.01541 284 5PZ 0.07264 285 6D 0 0.00383 286 6D+1 0.00399 287 6D-1 0.00459 288 6D+2 0.00557 289 6D-2 0.00651 290 7D 0 0.05487 291 7D+1 0.03352 292 7D-1 0.04825 293 7D+2 0.05855 294 7D-2 0.09229 295 15 O 1S 1.08404 296 2S 0.90886 297 2PX 0.28597 298 2PY 0.38518 299 2PZ 0.28407 300 3S 1.03233 301 3PX 0.60676 302 3PY 0.76653 303 3PZ 0.59746 304 4S 0.94472 305 4PX 0.36718 306 4PY 0.58939 307 4PZ 0.41135 308 5S -0.16968 309 5PX 0.00813 310 5PY 0.00522 311 5PZ 0.01825 312 6D 0 0.00053 313 6D+1 0.00165 314 6D-1 0.00029 315 6D+2 0.00088 316 6D-2 0.00057 317 7D 0 0.00898 318 7D+1 0.01089 319 7D-1 0.00303 320 7D+2 0.00705 321 7D-2 0.00680 322 16 O 1S 1.08404 323 2S 0.90887 324 2PX 0.37004 325 2PY 0.28255 326 2PZ 0.30253 327 3S 1.03198 328 3PX 0.74127 329 3PY 0.60297 330 3PZ 0.62771 331 4S 0.94593 332 4PX 0.56929 333 4PY 0.34318 334 4PZ 0.44984 335 5S -0.18287 336 5PX 0.00294 337 5PY 0.01555 338 5PZ 0.00803 339 6D 0 0.00045 340 6D+1 0.00018 341 6D-1 0.00144 342 6D+2 0.00114 343 6D-2 0.00067 344 7D 0 0.00677 345 7D+1 0.00192 346 7D-1 0.01123 347 7D+2 0.00805 348 7D-2 0.00858 349 17 H 1S 0.27737 350 2S 0.50629 351 3S 0.05492 352 4PX 0.00406 353 4PY 0.01845 354 4PZ 0.00580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 18.295733 -3.356054 -5.408380 -4.578523 1.934268 -1.508002 2 C -3.356054 19.145664 -6.584768 -0.816558 -0.599256 0.088439 3 C -5.408380 -6.584768 17.251293 0.248700 -0.379407 -0.851800 4 C -4.578523 -0.816558 0.248700 12.120952 -1.768077 1.478790 5 C 1.934268 -0.599256 -0.379407 -1.768077 6.672099 -0.144773 6 C -1.508002 0.088439 -0.851800 1.478790 -0.144773 6.769394 7 H -0.025736 0.007319 0.008965 -0.001514 -0.055632 0.407313 8 H 0.012132 -0.017571 0.021912 -0.038690 0.420121 -0.059075 9 H -0.001430 -0.000927 -0.065085 0.414177 -0.050395 0.025852 10 C 0.362369 -0.801137 0.236996 -0.496340 -0.091839 -0.035575 11 O 0.098692 0.177867 -0.194912 -0.063044 0.007546 -0.001917 12 H -0.001333 0.017179 -0.051852 0.004261 -0.001070 0.000429 13 O -0.011192 -0.043827 0.075589 -0.083795 0.036672 -0.002860 14 N -0.355478 -0.111335 0.236919 0.254288 -0.030733 0.016325 15 O 0.333124 -0.128747 -0.169063 -0.083139 0.011428 -0.023525 16 O -0.289058 -0.047676 0.247126 -0.020904 -0.004535 0.086080 17 H 0.476608 -0.151135 0.042953 -0.007910 0.024136 -0.040784 7 8 9 10 11 12 1 C -0.025736 0.012132 -0.001430 0.362369 0.098692 -0.001333 2 C 0.007319 -0.017571 -0.000927 -0.801137 0.177867 0.017179 3 C 0.008965 0.021912 -0.065085 0.236996 -0.194912 -0.051852 4 C -0.001514 -0.038690 0.414177 -0.496340 -0.063044 0.004261 5 C -0.055632 0.420121 -0.050395 -0.091839 0.007546 -0.001070 6 C 0.407313 -0.059075 0.025852 -0.035575 -0.001917 0.000429 7 H 0.566780 -0.005282 -0.000320 0.000752 -0.000004 0.000000 8 H -0.005282 0.566820 -0.005293 0.001967 0.000034 -0.000002 9 H -0.000320 -0.005293 0.538606 0.017094 0.000975 -0.000141 10 C 0.000752 0.001967 0.017094 5.673749 0.268297 0.024579 11 O -0.000004 0.000034 0.000975 0.268297 8.011368 0.235458 12 H 0.000000 -0.000002 -0.000141 0.024579 0.235458 0.444267 13 O 0.000003 0.000016 0.004297 0.381969 -0.093816 0.025094 14 N -0.000611 0.000373 -0.000002 -0.176132 -0.059016 0.001652 15 O 0.000097 -0.000021 0.000102 0.111426 0.019033 -0.004634 16 O 0.000076 -0.000004 0.000078 0.049434 -0.006869 0.000702 17 H -0.005052 -0.000282 0.000068 0.002551 -0.000061 -0.000001 13 14 15 16 17 1 C -0.011192 -0.355478 0.333124 -0.289058 0.476608 2 C -0.043827 -0.111335 -0.128747 -0.047676 -0.151135 3 C 0.075589 0.236919 -0.169063 0.247126 0.042953 4 C -0.083795 0.254288 -0.083139 -0.020904 -0.007910 5 C 0.036672 -0.030733 0.011428 -0.004535 0.024136 6 C -0.002860 0.016325 -0.023525 0.086080 -0.040784 7 H 0.000003 -0.000611 0.000097 0.000076 -0.005052 8 H 0.000016 0.000373 -0.000021 -0.000004 -0.000282 9 H 0.004297 -0.000002 0.000102 0.000078 0.000068 10 C 0.381969 -0.176132 0.111426 0.049434 0.002551 11 O -0.093816 -0.059016 0.019033 -0.006869 -0.000061 12 H 0.025094 0.001652 -0.004634 0.000702 -0.000001 13 O 8.150883 0.005302 -0.005082 0.000199 0.000029 14 N 0.005302 6.584687 0.295510 0.259961 -0.003071 15 O -0.005082 0.295510 7.865956 -0.054952 -0.001115 16 O 0.000199 0.259961 -0.054952 7.915206 0.009444 17 H 0.000029 -0.003071 -0.001115 0.009444 0.520525 Mulliken charges: 1 1 C 0.022259 2 C -0.777475 3 C 1.334816 4 C -0.562673 5 C 0.019447 6 C -0.204310 7 H 0.102846 8 H 0.102844 9 H 0.122346 10 C 0.469842 11 O -0.399629 12 H 0.305413 13 O -0.439480 14 N 0.081359 15 O -0.166394 16 O -0.144305 17 H 0.133097 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.155356 2 C -0.777475 3 C 1.334816 4 C -0.440328 5 C 0.122291 6 C -0.101465 10 C 0.469842 11 O -0.094216 13 O -0.439480 14 N 0.081359 15 O -0.166394 16 O -0.144305 Electronic spatial extent (au): = 1788.8755 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6079 Y= -1.8643 Z= 1.3133 Tot= 4.2682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1155 YY= -74.5278 ZZ= -71.5750 XY= -0.8173 XZ= 5.1105 YZ= -4.2010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2906 YY= -7.1217 ZZ= -4.1689 XY= -0.8173 XZ= 5.1105 YZ= -4.2010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.5730 YYY= -10.3608 ZZZ= -0.0573 XYY= -19.7578 XXY= -4.5359 XXZ= 15.0849 XZZ= 10.7595 YZZ= 4.4327 YYZ= 4.3334 XYZ= -5.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -952.3075 YYYY= -1025.4980 ZZZZ= -154.6640 XXXY= -23.0050 XXXZ= 44.8427 YYYX= 13.7120 YYYZ= -27.1878 ZZZX= 4.2991 ZZZY= -1.1604 XXYY= -350.7339 XXZZ= -229.3928 YYZZ= -193.7189 XXYZ= -15.0191 YYXZ= 19.0313 ZZXY= -5.6373 N-N= 6.851659672694D+02 E-N=-2.834874474125D+03 KE= 6.232995461222D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.192598 29.126905 2 O -19.175748 29.127655 3 O -19.175026 29.128032 4 O -19.137038 29.126759 5 O -14.568889 22.056401 6 O -10.334213 15.957498 7 O -10.263839 15.952722 8 O -10.236648 15.951458 9 O -10.221431 15.951083 10 O -10.218682 15.951052 11 O -10.217764 15.951323 12 O -10.216981 15.954879 13 O -1.251353 2.568462 14 O -1.135356 2.537519 15 O -1.078847 2.875132 16 O -1.047189 2.877793 17 O -0.918993 1.587061 18 O -0.831267 1.792347 19 O -0.810317 1.674396 20 O -0.732106 1.965034 21 O -0.692509 1.757987 22 O -0.639450 1.652106 23 O -0.622387 1.973015 24 O -0.583386 2.130945 25 O -0.558731 1.758926 26 O -0.542872 1.884465 27 O -0.536211 2.288544 28 O -0.511856 2.070461 29 O -0.506198 2.017986 30 O -0.500634 1.594481 31 O -0.476633 1.337126 32 O -0.464406 1.771845 33 O -0.436590 2.095019 34 O -0.416499 1.219793 35 O -0.410283 1.561943 36 O -0.399543 1.624324 37 O -0.351529 2.348829 38 O -0.332465 2.444876 39 O -0.331035 2.385319 40 O -0.326835 2.131573 41 O -0.316798 2.070611 42 O -0.296690 1.618286 43 O -0.293447 1.797801 44 V -0.109417 2.236267 45 V -0.068422 1.612602 46 V -0.040857 1.754928 47 V -0.011659 0.488145 48 V -0.000372 1.413571 49 V 0.001791 0.864294 50 V 0.014672 0.354762 51 V 0.028088 0.353025 52 V 0.036482 0.434898 53 V 0.040317 0.260459 54 V 0.048223 0.395049 55 V 0.065327 0.348579 56 V 0.068241 0.387488 57 V 0.073882 0.360000 58 V 0.081654 0.338575 59 V 0.096717 0.562779 60 V 0.097611 1.127869 61 V 0.106376 0.768384 62 V 0.109538 0.751512 63 V 0.122912 0.549650 64 V 0.123769 0.581387 65 V 0.126373 0.532894 66 V 0.132442 0.628940 67 V 0.137975 0.601553 68 V 0.150341 0.623229 69 V 0.153429 0.642538 70 V 0.164120 0.930626 71 V 0.172053 0.811157 72 V 0.175051 0.651462 73 V 0.181102 0.763877 74 V 0.181751 0.750946 75 V 0.187316 0.554198 76 V 0.187645 0.478259 77 V 0.197850 0.592917 78 V 0.200915 1.047723 79 V 0.206431 0.744009 80 V 0.209056 0.814972 81 V 0.213423 0.805896 82 V 0.217784 1.096240 83 V 0.227574 1.033693 84 V 0.237084 0.675545 85 V 0.244365 0.711377 86 V 0.248121 0.623087 87 V 0.254728 1.020254 88 V 0.260728 0.851480 89 V 0.266371 1.403233 90 V 0.273444 1.214104 91 V 0.278520 1.146852 92 V 0.282478 0.889231 93 V 0.291355 0.934865 94 V 0.294825 1.491642 95 V 0.302301 1.380848 96 V 0.308457 0.872165 97 V 0.318086 0.928264 98 V 0.326695 1.364766 99 V 0.329203 1.056730 100 V 0.336384 1.252790 101 V 0.346667 1.613050 102 V 0.352470 0.761387 103 V 0.362679 0.951067 104 V 0.367515 1.098160 105 V 0.374356 1.051221 106 V 0.393935 2.013876 107 V 0.406556 1.803848 108 V 0.427780 1.220545 109 V 0.432309 1.087414 110 V 0.445978 1.563585 111 V 0.463791 1.562768 112 V 0.476434 1.370019 113 V 0.484974 1.480016 114 V 0.490583 1.738181 115 V 0.496761 1.578640 116 V 0.508034 1.553572 117 V 0.510621 1.435155 118 V 0.531001 1.405183 119 V 0.532491 1.515997 120 V 0.547946 1.984717 121 V 0.560942 1.547588 122 V 0.567373 1.663212 123 V 0.568895 1.569231 124 V 0.581482 1.654287 125 V 0.595070 1.898287 126 V 0.610266 1.616022 127 V 0.619135 1.672015 128 V 0.625406 1.462668 129 V 0.638450 1.755426 130 V 0.647654 1.848230 131 V 0.660622 1.626264 132 V 0.673152 1.834042 133 V 0.680497 1.898070 134 V 0.685219 1.764575 135 V 0.695054 1.682173 136 V 0.720632 1.835258 137 V 0.730599 1.629893 138 V 0.743492 1.758748 139 V 0.753156 1.887678 140 V 0.764667 1.995249 141 V 0.773375 2.171293 142 V 0.774951 1.831491 143 V 0.780892 1.789574 144 V 0.792849 1.783873 145 V 0.805480 1.705499 146 V 0.813374 2.023254 147 V 0.826745 1.665351 148 V 0.847235 1.978188 149 V 0.853290 1.658156 150 V 0.894518 1.882312 151 V 0.899241 1.956170 152 V 0.915371 1.790562 153 V 0.951389 1.850883 154 V 0.965758 1.867889 155 V 0.982246 2.076838 156 V 0.984804 1.879325 157 V 1.009679 1.848043 158 V 1.030048 1.884383 159 V 1.033702 1.960955 160 V 1.049996 2.059633 161 V 1.069140 2.128731 162 V 1.082841 2.281946 163 V 1.099275 2.161063 164 V 1.104585 2.211557 165 V 1.121266 2.131698 166 V 1.130432 2.212581 167 V 1.137676 2.272133 168 V 1.143874 2.321183 169 V 1.153861 2.275724 170 V 1.161963 2.315340 171 V 1.185243 2.316246 172 V 1.196270 2.438729 173 V 1.205583 2.240841 174 V 1.208675 2.194273 175 V 1.222630 2.240531 176 V 1.230651 2.325690 177 V 1.244135 2.547679 178 V 1.256845 2.369387 179 V 1.272570 2.446023 180 V 1.295190 2.646866 181 V 1.303012 2.488832 182 V 1.304217 2.417232 183 V 1.328567 2.626112 184 V 1.342418 2.495584 185 V 1.348899 2.446520 186 V 1.360745 2.555260 187 V 1.378631 2.711423 188 V 1.419892 2.655973 189 V 1.443248 2.719289 190 V 1.466372 2.448552 191 V 1.471293 3.033410 192 V 1.495538 2.927857 193 V 1.518379 2.861739 194 V 1.523894 2.727322 195 V 1.535569 2.843185 196 V 1.559244 2.646988 197 V 1.572829 2.819874 198 V 1.593160 2.883197 199 V 1.604158 3.180676 200 V 1.616633 2.871044 201 V 1.626512 2.907837 202 V 1.643490 3.107250 203 V 1.657150 2.832017 204 V 1.681119 2.880597 205 V 1.698632 3.269653 206 V 1.726996 3.498891 207 V 1.742635 2.997397 208 V 1.771376 3.236928 209 V 1.791620 3.086800 210 V 1.803159 3.045956 211 V 1.819632 2.946597 212 V 1.855783 3.498628 213 V 1.889764 3.204239 214 V 1.924794 2.949123 215 V 1.933671 3.379246 216 V 1.952561 3.328946 217 V 1.966228 3.234893 218 V 2.005771 3.525377 219 V 2.064767 3.061224 220 V 2.084352 3.120100 221 V 2.099172 3.503348 222 V 2.139099 3.155958 223 V 2.165277 3.285572 224 V 2.215037 4.011952 225 V 2.267569 3.563252 226 V 2.288246 3.572545 227 V 2.329411 3.918942 228 V 2.347203 3.889753 229 V 2.360621 4.264497 230 V 2.416028 4.167908 231 V 2.497758 4.265844 232 V 2.532379 4.149032 233 V 2.566015 4.361245 234 V 2.581297 4.329019 235 V 2.597794 4.324234 236 V 2.614174 4.232406 237 V 2.620140 5.052332 238 V 2.641427 4.435423 239 V 2.657076 4.378748 240 V 2.679437 4.251509 241 V 2.698725 4.253010 242 V 2.729479 4.161421 243 V 2.734210 4.151780 244 V 2.762935 4.329395 245 V 2.810861 6.189972 246 V 2.820648 6.211937 247 V 2.863388 5.254762 248 V 2.894840 5.425302 249 V 2.920325 6.062266 250 V 2.971901 5.568388 251 V 2.981970 6.228800 252 V 3.039251 5.654827 253 V 3.079100 5.114312 254 V 3.085239 6.195328 255 V 3.108203 5.082202 256 V 3.114272 5.450775 257 V 3.157390 5.311005 258 V 3.181496 5.410335 259 V 3.201412 5.700672 260 V 3.212701 5.091345 261 V 3.259508 4.963920 262 V 3.266419 4.984847 263 V 3.306065 5.567147 264 V 3.324609 5.823403 265 V 3.354490 5.969244 266 V 3.392375 6.025372 267 V 3.406200 5.994868 268 V 3.425086 5.890016 269 V 3.432674 5.589100 270 V 3.436759 5.868062 271 V 3.456827 5.769341 272 V 3.489025 5.739988 273 V 3.501656 6.340380 274 V 3.534076 5.514429 275 V 3.561108 5.538310 276 V 3.568539 5.344331 277 V 3.589911 6.027082 278 V 3.597370 5.970733 279 V 3.607760 5.594339 280 V 3.632224 6.486111 281 V 3.659112 6.286071 282 V 3.687787 6.344981 283 V 3.711190 5.639160 284 V 3.739941 6.178706 285 V 3.756872 6.184383 286 V 3.773443 5.884691 287 V 3.802335 6.757969 288 V 3.835085 6.257997 289 V 3.863852 6.952845 290 V 3.875630 6.318839 291 V 3.901364 6.452801 292 V 3.917871 6.259990 293 V 3.941427 6.063670 294 V 3.984162 6.857243 295 V 4.025024 6.228543 296 V 4.119084 6.812383 297 V 4.143138 6.801689 298 V 4.308119 7.241756 299 V 4.394268 9.824455 300 V 4.519421 7.274191 301 V 4.580237 7.311549 302 V 4.638512 8.450539 303 V 4.755267 7.855082 304 V 4.799295 7.869589 305 V 4.838457 7.762938 306 V 4.880953 7.713122 307 V 4.968419 11.362172 308 V 4.990871 10.182744 309 V 5.036847 10.479499 310 V 5.061672 10.644025 311 V 5.072196 10.239589 312 V 5.076277 11.508532 313 V 5.152685 10.784368 314 V 5.230394 11.132870 315 V 5.285002 9.133635 316 V 5.389903 10.184699 317 V 5.405933 9.991937 318 V 5.502988 11.868008 319 V 5.769874 12.238153 320 V 5.952351 11.913995 321 V 6.111775 12.231216 322 V 6.309108 12.164353 323 V 6.740996 10.189560 324 V 6.748537 10.195051 325 V 6.788775 10.234637 326 V 6.794548 10.245491 327 V 6.806493 10.311513 328 V 6.840327 10.293360 329 V 6.852623 10.296784 330 V 6.935681 10.396712 331 V 6.957731 10.416635 332 V 6.975723 10.439872 333 V 6.995448 10.480939 334 V 7.035732 10.512656 335 V 7.088417 10.523833 336 V 7.129481 10.587301 337 V 7.150730 10.615445 338 V 7.206412 10.673983 339 V 7.257439 10.760157 340 V 7.261043 10.872828 341 V 7.284933 10.834011 342 V 7.349386 10.780953 343 V 23.614260 60.267113 344 V 23.942823 60.349924 345 V 23.978693 60.364711 346 V 24.050004 60.397220 347 V 24.081667 60.446702 348 V 24.103204 60.454120 349 V 24.226389 60.538721 350 V 35.564744 89.030557 351 V 49.920471 123.699077 352 V 49.934438 123.696436 353 V 50.001024 123.676839 354 V 50.030475 123.664605 Total kinetic energy from orbitals= 6.232995461222D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C7H5O4N o-nitrobenzoic acid 1 Storage needed: 377484 in NPA, 502642 in NBO (********** available) GSVD: LWork= 57612 too small for GESVD, short by 76158 words or 76158 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99903 -10.07185 2 C 1 S Val( 2S) 0.94965 -0.20639 3 C 1 S Ryd( 4S) 0.00162 1.09040 4 C 1 S Ryd( 3S) 0.00009 0.89736 5 C 1 S Ryd( 5S) 0.00001 21.48159 6 C 1 px Val( 2p) 1.06125 -0.09469 7 C 1 px Ryd( 4p) 0.00427 0.91782 8 C 1 px Ryd( 3p) 0.00045 0.50117 9 C 1 px Ryd( 5p) 0.00022 3.36019 10 C 1 py Val( 2p) 1.19252 -0.10511 11 C 1 py Ryd( 4p) 0.00668 1.18948 12 C 1 py Ryd( 3p) 0.00032 0.34403 13 C 1 py Ryd( 5p) 0.00008 3.51113 14 C 1 pz Val( 2p) 0.95921 -0.14857 15 C 1 pz Ryd( 4p) 0.00093 0.51015 16 C 1 pz Ryd( 3p) 0.00037 0.29754 17 C 1 pz Ryd( 5p) 0.00003 2.76448 18 C 1 dxy Ryd( 3d) 0.00077 2.08550 19 C 1 dxy Ryd( 4d) 0.00041 3.65358 20 C 1 dxz Ryd( 3d) 0.00031 1.28688 21 C 1 dxz Ryd( 4d) 0.00014 3.19838 22 C 1 dyz Ryd( 3d) 0.00051 1.15832 23 C 1 dyz Ryd( 4d) 0.00007 3.09542 24 C 1 dx2y2 Ryd( 3d) 0.00088 2.01142 25 C 1 dx2y2 Ryd( 4d) 0.00077 3.66691 26 C 1 dz2 Ryd( 3d) 0.00170 1.73506 27 C 1 dz2 Ryd( 4d) 0.00005 3.41492 28 C 2 S Cor( 1S) 1.99868 -10.12606 29 C 2 S Val( 2S) 0.86479 -0.19266 30 C 2 S Ryd( 3S) 0.00081 1.23488 31 C 2 S Ryd( 4S) 0.00027 1.24029 32 C 2 S Ryd( 5S) 0.00001 20.47279 33 C 2 px Val( 2p) 0.98617 -0.11097 34 C 2 px Ryd( 4p) 0.00604 1.17028 35 C 2 px Ryd( 3p) 0.00036 0.58484 36 C 2 px Ryd( 5p) 0.00015 3.44078 37 C 2 py Val( 2p) 0.96835 -0.10007 38 C 2 py Ryd( 4p) 0.00718 1.14210 39 C 2 py Ryd( 3p) 0.00035 0.63630 40 C 2 py Ryd( 5p) 0.00014 3.40990 41 C 2 pz Val( 2p) 1.04969 -0.16663 42 C 2 pz Ryd( 4p) 0.00228 0.56697 43 C 2 pz Ryd( 3p) 0.00037 0.39404 44 C 2 pz Ryd( 5p) 0.00004 2.78485 45 C 2 dxy Ryd( 3d) 0.00122 2.03997 46 C 2 dxy Ryd( 4d) 0.00091 3.68135 47 C 2 dxz Ryd( 3d) 0.00046 1.13080 48 C 2 dxz Ryd( 4d) 0.00023 3.39877 49 C 2 dyz Ryd( 3d) 0.00043 1.13964 50 C 2 dyz Ryd( 4d) 0.00023 3.38612 51 C 2 dx2y2 Ryd( 3d) 0.00080 2.39668 52 C 2 dx2y2 Ryd( 4d) 0.00061 3.72162 53 C 2 dz2 Ryd( 3d) 0.00178 1.71623 54 C 2 dz2 Ryd( 4d) 0.00016 3.49051 55 C 3 S Cor( 1S) 1.99878 -10.09090 56 C 3 S Val( 2S) 0.90313 -0.18981 57 C 3 S Ryd( 3S) 0.00117 1.18607 58 C 3 S Ryd( 4S) 0.00018 1.22063 59 C 3 S Ryd( 5S) 0.00002 21.14237 60 C 3 px Val( 2p) 1.09538 -0.12375 61 C 3 px Ryd( 4p) 0.00836 1.37622 62 C 3 px Ryd( 3p) 0.00017 0.78985 63 C 3 px Ryd( 5p) 0.00015 3.41477 64 C 3 py Val( 2p) 1.09454 -0.11001 65 C 3 py Ryd( 4p) 0.00434 1.28525 66 C 3 py Ryd( 3p) 0.00043 0.82970 67 C 3 py Ryd( 5p) 0.00018 3.49266 68 C 3 pz Val( 2p) 1.01097 -0.15228 69 C 3 pz Ryd( 4p) 0.00289 0.59331 70 C 3 pz Ryd( 3p) 0.00033 0.58924 71 C 3 pz Ryd( 5p) 0.00003 2.66456 72 C 3 dxy Ryd( 3d) 0.00088 2.21605 73 C 3 dxy Ryd( 4d) 0.00067 3.69220 74 C 3 dxz Ryd( 3d) 0.00061 1.07084 75 C 3 dxz Ryd( 4d) 0.00017 3.44979 76 C 3 dyz Ryd( 3d) 0.00038 1.09830 77 C 3 dyz Ryd( 4d) 0.00027 3.38894 78 C 3 dx2y2 Ryd( 3d) 0.00116 2.05651 79 C 3 dx2y2 Ryd( 4d) 0.00073 3.64549 80 C 3 dz2 Ryd( 3d) 0.00216 1.79722 81 C 3 dz2 Ryd( 4d) 0.00007 3.50286 82 C 4 S Cor( 1S) 1.99908 -10.07032 83 C 4 S Val( 2S) 0.94551 -0.20058 84 C 4 S Ryd( 4S) 0.00141 1.18332 85 C 4 S Ryd( 3S) 0.00010 0.79219 86 C 4 S Ryd( 5S) 0.00001 21.42474 87 C 4 px Val( 2p) 1.06268 -0.08736 88 C 4 px Ryd( 4p) 0.00360 0.95268 89 C 4 px Ryd( 3p) 0.00041 0.56133 90 C 4 px Ryd( 5p) 0.00020 3.45341 91 C 4 py Val( 2p) 1.16947 -0.09630 92 C 4 py Ryd( 4p) 0.00679 1.11943 93 C 4 py Ryd( 3p) 0.00026 0.38468 94 C 4 py Ryd( 5p) 0.00007 3.47266 95 C 4 pz Val( 2p) 0.96006 -0.14555 96 C 4 pz Ryd( 4p) 0.00076 0.50650 97 C 4 pz Ryd( 3p) 0.00034 0.29907 98 C 4 pz Ryd( 5p) 0.00003 2.78116 99 C 4 dxy Ryd( 3d) 0.00083 2.00728 100 C 4 dxy Ryd( 4d) 0.00057 3.63355 101 C 4 dxz Ryd( 3d) 0.00024 1.27122 102 C 4 dxz Ryd( 4d) 0.00016 3.17512 103 C 4 dyz Ryd( 3d) 0.00050 1.17576 104 C 4 dyz Ryd( 4d) 0.00005 3.10333 105 C 4 dx2y2 Ryd( 3d) 0.00083 2.07628 106 C 4 dx2y2 Ryd( 4d) 0.00071 3.71423 107 C 4 dz2 Ryd( 3d) 0.00144 1.73420 108 C 4 dz2 Ryd( 4d) 0.00003 3.41888 109 C 5 S Cor( 1S) 1.99915 -10.07004 110 C 5 S Val( 2S) 0.95374 -0.20581 111 C 5 S Ryd( 3S) 0.00129 1.12634 112 C 5 S Ryd( 4S) 0.00009 1.58460 113 C 5 S Ryd( 5S) 0.00001 20.75281 114 C 5 px Val( 2p) 1.11717 -0.08887 115 C 5 px Ryd( 4p) 0.00559 0.95582 116 C 5 px Ryd( 3p) 0.00033 0.38904 117 C 5 px Ryd( 5p) 0.00012 3.41213 118 C 5 py Val( 2p) 1.11924 -0.09016 119 C 5 py Ryd( 4p) 0.00544 0.93924 120 C 5 py Ryd( 3p) 0.00032 0.46688 121 C 5 py Ryd( 5p) 0.00012 3.40547 122 C 5 pz Val( 2p) 0.96557 -0.14590 123 C 5 pz Ryd( 4p) 0.00079 0.49692 124 C 5 pz Ryd( 3p) 0.00027 0.30828 125 C 5 pz Ryd( 5p) 0.00002 2.70374 126 C 5 dxy Ryd( 3d) 0.00075 2.24604 127 C 5 dxy Ryd( 4d) 0.00085 3.55469 128 C 5 dxz Ryd( 3d) 0.00032 1.38566 129 C 5 dxz Ryd( 4d) 0.00008 2.94635 130 C 5 dyz Ryd( 3d) 0.00029 1.38196 131 C 5 dyz Ryd( 4d) 0.00008 2.93859 132 C 5 dx2y2 Ryd( 3d) 0.00085 2.05223 133 C 5 dx2y2 Ryd( 4d) 0.00039 3.47845 134 C 5 dz2 Ryd( 3d) 0.00134 1.82413 135 C 5 dz2 Ryd( 4d) 0.00007 3.22042 136 C 6 S Cor( 1S) 1.99915 -10.07107 137 C 6 S Val( 2S) 0.95289 -0.20632 138 C 6 S Ryd( 3S) 0.00120 1.27740 139 C 6 S Ryd( 4S) 0.00011 1.71842 140 C 6 S Ryd( 5S) 0.00001 20.45465 141 C 6 px Val( 2p) 1.16546 -0.09339 142 C 6 px Ryd( 4p) 0.00649 1.10976 143 C 6 px Ryd( 3p) 0.00026 0.32209 144 C 6 px Ryd( 5p) 0.00007 3.41201 145 C 6 py Val( 2p) 1.06711 -0.08767 146 C 6 py Ryd( 4p) 0.00444 0.80856 147 C 6 py Ryd( 3p) 0.00043 0.50382 148 C 6 py Ryd( 5p) 0.00018 3.38017 149 C 6 pz Val( 2p) 0.97511 -0.14717 150 C 6 pz Ryd( 4p) 0.00083 0.49602 151 C 6 pz Ryd( 3p) 0.00028 0.29733 152 C 6 pz Ryd( 5p) 0.00002 2.72006 153 C 6 dxy Ryd( 3d) 0.00081 2.10772 154 C 6 dxy Ryd( 4d) 0.00053 3.53564 155 C 6 dxz Ryd( 3d) 0.00043 1.28774 156 C 6 dxz Ryd( 4d) 0.00005 2.94781 157 C 6 dyz Ryd( 3d) 0.00020 1.38635 158 C 6 dyz Ryd( 4d) 0.00012 3.03066 159 C 6 dx2y2 Ryd( 3d) 0.00081 2.15234 160 C 6 dx2y2 Ryd( 4d) 0.00072 3.56466 161 C 6 dz2 Ryd( 3d) 0.00136 1.78903 162 C 6 dz2 Ryd( 4d) 0.00006 3.26187 163 H 7 S Val( 1S) 0.78131 0.01868 164 H 7 S Ryd( 2S) 0.00040 1.02279 165 H 7 S Ryd( 3S) 0.00016 1.98582 166 H 7 px Ryd( 2p) 0.00037 2.84939 167 H 7 py Ryd( 2p) 0.00008 2.55393 168 H 7 pz Ryd( 2p) 0.00020 1.88768 169 H 8 S Val( 1S) 0.78213 0.01903 170 H 8 S Ryd( 2S) 0.00042 1.03914 171 H 8 S Ryd( 3S) 0.00016 1.96236 172 H 8 px Ryd( 2p) 0.00023 2.70387 173 H 8 py Ryd( 2p) 0.00023 2.70030 174 H 8 pz Ryd( 2p) 0.00020 1.88943 175 H 9 S Val( 1S) 0.76737 0.02757 176 H 9 S Ryd( 2S) 0.00058 1.20224 177 H 9 S Ryd( 3S) 0.00016 1.78005 178 H 9 px Ryd( 2p) 0.00008 2.59432 179 H 9 py Ryd( 2p) 0.00038 2.89839 180 H 9 pz Ryd( 2p) 0.00021 1.91195 181 C 10 S Cor( 1S) 1.99932 -10.21800 182 C 10 S Val( 2S) 0.75380 -0.15917 183 C 10 S Ryd( 4S) 0.00396 1.20048 184 C 10 S Ryd( 3S) 0.00027 1.08253 185 C 10 S Ryd( 5S) 0.00006 21.42877 186 C 10 px Val( 2p) 0.88446 -0.08983 187 C 10 px Ryd( 4p) 0.00650 1.22959 188 C 10 px Ryd( 3p) 0.00083 0.43861 189 C 10 px Ryd( 5p) 0.00013 2.31841 190 C 10 py Val( 2p) 0.76430 -0.09112 191 C 10 py Ryd( 4p) 0.01260 1.10963 192 C 10 py Ryd( 3p) 0.00054 0.43135 193 C 10 py Ryd( 5p) 0.00016 2.67493 194 C 10 pz Val( 2p) 0.74080 -0.09741 195 C 10 pz Ryd( 4p) 0.00804 0.95508 196 C 10 pz Ryd( 3p) 0.00050 0.32520 197 C 10 pz Ryd( 5p) 0.00015 2.57023 198 C 10 dxy Ryd( 4d) 0.00123 3.21441 199 C 10 dxy Ryd( 3d) 0.00011 2.93423 200 C 10 dxz Ryd( 4d) 0.00119 3.00404 201 C 10 dxz Ryd( 3d) 0.00012 2.85356 202 C 10 dyz Ryd( 4d) 0.00122 3.15615 203 C 10 dyz Ryd( 3d) 0.00013 2.85627 204 C 10 dx2y2 Ryd( 4d) 0.00108 3.14216 205 C 10 dx2y2 Ryd( 3d) 0.00010 2.90730 206 C 10 dz2 Ryd( 4d) 0.00172 2.90838 207 C 10 dz2 Ryd( 3d) 0.00012 2.79520 208 O 11 S Cor( 1S) 1.99974 -18.97899 209 O 11 S Val( 2S) 1.68157 -0.96222 210 O 11 S Ryd( 3S) 0.00059 1.47699 211 O 11 S Ryd( 4S) 0.00009 2.30190 212 O 11 S Ryd( 5S) 0.00000 49.30774 213 O 11 px Val( 2p) 1.49662 -0.34593 214 O 11 px Ryd( 3p) 0.00220 0.61931 215 O 11 px Ryd( 4p) 0.00012 1.19812 216 O 11 px Ryd( 5p) 0.00004 5.34445 217 O 11 py Val( 2p) 1.78142 -0.36563 218 O 11 py Ryd( 3p) 0.00132 0.53693 219 O 11 py Ryd( 4p) 0.00017 1.09478 220 O 11 py Ryd( 5p) 0.00004 5.02078 221 O 11 pz Val( 2p) 1.70162 -0.36592 222 O 11 pz Ryd( 3p) 0.00119 0.46008 223 O 11 pz Ryd( 4p) 0.00019 1.04358 224 O 11 pz Ryd( 5p) 0.00005 4.99413 225 O 11 dxy Ryd( 3d) 0.00356 1.70117 226 O 11 dxy Ryd( 4d) 0.00003 6.84320 227 O 11 dxz Ryd( 3d) 0.00273 1.65726 228 O 11 dxz Ryd( 4d) 0.00003 6.84609 229 O 11 dyz Ryd( 3d) 0.00428 1.70670 230 O 11 dyz Ryd( 4d) 0.00002 6.86248 231 O 11 dx2y2 Ryd( 3d) 0.00275 1.66002 232 O 11 dx2y2 Ryd( 4d) 0.00004 6.81942 233 O 11 dz2 Ryd( 3d) 0.00412 1.66809 234 O 11 dz2 Ryd( 4d) 0.00003 6.82865 235 H 12 S Val( 1S) 0.50059 0.07215 236 H 12 S Ryd( 2S) 0.00119 1.31501 237 H 12 S Ryd( 3S) 0.00044 1.54096 238 H 12 px Ryd( 2p) 0.00030 2.78486 239 H 12 py Ryd( 2p) 0.00053 2.05198 240 H 12 pz Ryd( 2p) 0.00051 1.96376 241 O 13 S Cor( 1S) 1.99973 -18.86471 242 O 13 S Val( 2S) 1.70064 -0.91821 243 O 13 S Ryd( 4S) 0.00169 1.40494 244 O 13 S Ryd( 3S) 0.00016 1.26762 245 O 13 S Ryd( 5S) 0.00000 49.53093 246 O 13 px Val( 2p) 1.76579 -0.29183 247 O 13 px Ryd( 3p) 0.00285 0.72310 248 O 13 px Ryd( 4p) 0.00008 1.02837 249 O 13 px Ryd( 5p) 0.00001 5.10542 250 O 13 py Val( 2p) 1.51927 -0.30646 251 O 13 py Ryd( 3p) 0.00079 0.61188 252 O 13 py Ryd( 4p) 0.00012 1.10932 253 O 13 py Ryd( 5p) 0.00006 5.27133 254 O 13 pz Val( 2p) 1.56967 -0.29394 255 O 13 pz Ryd( 3p) 0.00113 0.62577 256 O 13 pz Ryd( 4p) 0.00011 1.00797 257 O 13 pz Ryd( 5p) 0.00003 5.12647 258 O 13 dxy Ryd( 3d) 0.00406 1.74396 259 O 13 dxy Ryd( 4d) 0.00005 6.88912 260 O 13 dxz Ryd( 3d) 0.00281 1.65970 261 O 13 dxz Ryd( 4d) 0.00003 6.82631 262 O 13 dyz Ryd( 3d) 0.00609 1.93203 263 O 13 dyz Ryd( 4d) 0.00004 6.96538 264 O 13 dx2y2 Ryd( 3d) 0.00452 1.66374 265 O 13 dx2y2 Ryd( 4d) 0.00004 6.86271 266 O 13 dz2 Ryd( 3d) 0.00398 1.61933 267 O 13 dz2 Ryd( 4d) 0.00002 6.85077 268 N 14 S Cor( 1S) 1.99943 -14.42266 269 N 14 S Val( 2S) 1.08755 -0.54415 270 N 14 S Ryd( 4S) 0.00461 1.22169 271 N 14 S Ryd( 3S) 0.00054 0.82492 272 N 14 S Ryd( 5S) 0.00001 35.26514 273 N 14 px Val( 2p) 1.12761 -0.31373 274 N 14 px Ryd( 4p) 0.01133 0.94713 275 N 14 px Ryd( 3p) 0.00077 0.64358 276 N 14 px Ryd( 5p) 0.00005 4.22409 277 N 14 py Val( 2p) 1.12534 -0.31018 278 N 14 py Ryd( 4p) 0.01248 1.00006 279 N 14 py Ryd( 3p) 0.00097 0.64764 280 N 14 py Ryd( 5p) 0.00005 4.30568 281 N 14 pz Val( 2p) 1.10884 -0.31879 282 N 14 pz Ryd( 4p) 0.00674 0.78093 283 N 14 pz Ryd( 3p) 0.00037 0.57009 284 N 14 pz Ryd( 5p) 0.00005 3.95840 285 N 14 dxy Ryd( 3d) 0.00373 2.17191 286 N 14 dxy Ryd( 4d) 0.00006 4.77440 287 N 14 dxz Ryd( 3d) 0.00207 2.09371 288 N 14 dxz Ryd( 4d) 0.00010 4.63744 289 N 14 dyz Ryd( 3d) 0.00257 2.06923 290 N 14 dyz Ryd( 4d) 0.00006 4.61051 291 N 14 dx2y2 Ryd( 3d) 0.00269 2.28240 292 N 14 dx2y2 Ryd( 4d) 0.00019 4.84135 293 N 14 dz2 Ryd( 3d) 0.00380 1.93008 294 N 14 dz2 Ryd( 4d) 0.00006 4.53589 295 O 15 S Cor( 1S) 1.99979 -18.96136 296 O 15 S Val( 2S) 1.74826 -0.92138 297 O 15 S Ryd( 3S) 0.00117 1.43850 298 O 15 S Ryd( 4S) 0.00021 1.93827 299 O 15 S Ryd( 5S) 0.00000 49.43264 300 O 15 px Val( 2p) 1.39349 -0.28898 301 O 15 px Ryd( 3p) 0.00160 0.62224 302 O 15 px Ryd( 4p) 0.00015 0.97715 303 O 15 px Ryd( 5p) 0.00004 5.19288 304 O 15 py Val( 2p) 1.81306 -0.31030 305 O 15 py Ryd( 3p) 0.00316 0.72652 306 O 15 py Ryd( 4p) 0.00021 1.11315 307 O 15 py Ryd( 5p) 0.00001 5.08936 308 O 15 pz Val( 2p) 1.38764 -0.29239 309 O 15 pz Ryd( 3p) 0.00162 0.61136 310 O 15 pz Ryd( 4p) 0.00013 0.93239 311 O 15 pz Ryd( 5p) 0.00003 5.06685 312 O 15 dxy Ryd( 3d) 0.00292 1.85924 313 O 15 dxy Ryd( 4d) 0.00003 6.87492 314 O 15 dxz Ryd( 3d) 0.00382 2.05144 315 O 15 dxz Ryd( 4d) 0.00002 6.95499 316 O 15 dyz Ryd( 3d) 0.00144 1.76883 317 O 15 dyz Ryd( 4d) 0.00002 6.80945 318 O 15 dx2y2 Ryd( 3d) 0.00275 1.88476 319 O 15 dx2y2 Ryd( 4d) 0.00003 6.87436 320 O 15 dz2 Ryd( 3d) 0.00255 1.80536 321 O 15 dz2 Ryd( 4d) 0.00002 6.83051 322 O 16 S Cor( 1S) 1.99979 -18.96090 323 O 16 S Val( 2S) 1.74856 -0.92051 324 O 16 S Ryd( 3S) 0.00131 1.34025 325 O 16 S Ryd( 4S) 0.00019 1.93262 326 O 16 S Ryd( 5S) 0.00000 49.40999 327 O 16 px Val( 2p) 1.75442 -0.30802 328 O 16 px Ryd( 3p) 0.00287 0.68880 329 O 16 px Ryd( 4p) 0.00017 1.07112 330 O 16 px Ryd( 5p) 0.00001 5.02152 331 O 16 py Val( 2p) 1.38151 -0.28627 332 O 16 py Ryd( 3p) 0.00162 0.62539 333 O 16 py Ryd( 4p) 0.00013 0.88070 334 O 16 py Ryd( 5p) 0.00005 5.24130 335 O 16 pz Val( 2p) 1.46681 -0.29627 336 O 16 pz Ryd( 3p) 0.00181 0.59921 337 O 16 pz Ryd( 4p) 0.00017 0.94443 338 O 16 pz Ryd( 5p) 0.00002 5.01587 339 O 16 dxy Ryd( 3d) 0.00331 1.89875 340 O 16 dxy Ryd( 4d) 0.00004 6.89542 341 O 16 dxz Ryd( 3d) 0.00090 1.71675 342 O 16 dxz Ryd( 4d) 0.00002 6.75155 343 O 16 dyz Ryd( 3d) 0.00388 2.01781 344 O 16 dyz Ryd( 4d) 0.00003 6.94276 345 O 16 dx2y2 Ryd( 3d) 0.00301 1.95989 346 O 16 dx2y2 Ryd( 4d) 0.00003 6.90606 347 O 16 dz2 Ryd( 3d) 0.00202 1.79579 348 O 16 dz2 Ryd( 4d) 0.00002 6.80401 349 H 17 S Val( 1S) 0.75692 0.02594 350 H 17 S Ryd( 2S) 0.00086 1.23411 351 H 17 S Ryd( 3S) 0.00016 1.70064 352 H 17 px Ryd( 2p) 0.00006 2.60125 353 H 17 py Ryd( 2p) 0.00041 2.89018 354 H 17 pz Ryd( 2p) 0.00018 1.93996 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 10 Population inversion found on atom O 13 Population inversion found on atom N 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18232 1.99903 4.16262 0.02067 6.18232 C 2 0.10750 1.99868 3.86901 0.02482 5.89250 C 3 -0.12816 1.99878 4.10402 0.02536 6.12816 C 4 -0.15614 1.99908 4.13772 0.01934 6.15614 C 5 -0.17430 1.99915 4.15572 0.01943 6.17430 C 6 -0.17912 1.99915 4.16057 0.01940 6.17912 H 7 0.21749 0.00000 0.78131 0.00121 0.78251 H 8 0.21664 0.00000 0.78213 0.00124 0.78336 H 9 0.23123 0.00000 0.76737 0.00140 0.76877 C 10 0.81657 1.99932 3.14336 0.04075 5.18343 O 11 -0.68456 1.99974 6.66123 0.02360 8.68456 H 12 0.49644 0.00000 0.50059 0.00296 0.50356 O 13 -0.58378 1.99973 6.55538 0.02867 8.58378 N 14 0.49792 1.99943 4.44935 0.05330 6.50208 O 15 -0.36418 1.99979 6.34245 0.02194 8.36418 O 16 -0.37264 1.99979 6.35128 0.02156 8.37264 H 17 0.24142 0.00000 0.75692 0.00166 0.75858 ======================================================================= * Total * 0.00000 23.99167 61.68102 0.32731 86.00000 Natural Population -------------------------------------------------------- Core 23.99167 ( 99.9653% of 24) Valence 61.68102 ( 99.4855% of 62) Natural Minimal Basis 85.67269 ( 99.6194% of 86) Natural Rydberg Basis 0.32731 ( 0.3806% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 2 [core]2S( 0.86)2p( 3.00)4p( 0.02) C 3 [core]2S( 0.90)2p( 3.20)3d( 0.01)4p( 0.02) C 4 [core]2S( 0.95)2p( 3.19)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.21)4p( 0.01) H 7 1S( 0.78) H 8 1S( 0.78) H 9 1S( 0.77) C 10 [core]2S( 0.75)2p( 2.39)4p( 0.03)4d( 0.01) O 11 [core]2S( 1.68)2p( 4.98)3d( 0.02) H 12 1S( 0.50) O 13 [core]2S( 1.70)2p( 4.85)3d( 0.02) N 14 [core]2S( 1.09)2p( 3.36)3d( 0.01)4p( 0.03) O 15 [core]2S( 1.75)2p( 4.59)3p( 0.01)3d( 0.01) O 16 [core]2S( 1.75)2p( 4.60)3p( 0.01)3d( 0.01) H 17 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 80.56032 5.43968 12 21 0 10 13 8 0.51 2(2) 1.90 80.55594 5.44406 12 21 0 10 13 8 0.51 3(3) 1.90 80.56032 5.43968 12 21 0 10 13 8 0.51 4(1) 1.80 81.48478 4.51522 12 19 0 12 4 7 0.51 5(2) 1.80 81.47583 4.52417 12 19 0 12 4 7 0.51 6(3) 1.80 81.48478 4.51522 12 19 0 12 4 7 0.51 7(1) 1.70 81.48478 4.51522 12 19 0 12 4 7 0.51 8(2) 1.70 81.47583 4.52417 12 19 0 12 4 7 0.51 9(3) 1.70 81.48478 4.51522 12 19 0 12 4 7 0.51 10(1) 1.60 83.37848 2.62152 12 22 0 9 1 7 0.51 11(2) 1.60 83.36954 2.63046 12 22 0 9 1 7 0.51 12(3) 1.60 83.37848 2.62152 12 22 0 9 1 7 0.51 13(1) 1.50 81.98609 4.01391 12 21 0 10 2 9 0.97 14(2) 1.50 83.37848 2.62152 12 22 0 9 1 7 0.51 15(3) 1.50 83.36954 2.63046 12 22 0 9 1 7 0.51 16(4) 1.50 83.37848 2.62152 12 22 0 9 1 7 0.51 17(1) 1.60 83.37848 2.62152 12 22 0 9 1 7 0.51 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 23.99168 ( 99.965% of 24) Valence Lewis 59.38680 ( 95.785% of 62) ================== ============================ Total Lewis 83.37848 ( 96.952% of 86) ----------------------------------------------------- Valence non-Lewis 2.42226 ( 2.817% of 86) Rydberg non-Lewis 0.19926 ( 0.232% of 86) ================== ============================ Total non-Lewis 2.62152 ( 3.048% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97168) BD ( 1) C 1 - C 2 ( 48.79%) 0.6985* C 1 s( 34.42%)p 1.90( 65.44%)d 0.00( 0.14%) 0.0002 0.5866 -0.0102 -0.0029 0.0008 0.7844 -0.0158 -0.0106 0.0012 -0.1946 -0.0254 0.0041 -0.0024 0.0118 0.0016 0.0007 0.0005 -0.0133 -0.0060 -0.0016 -0.0001 -0.0006 0.0004 0.0133 0.0107 -0.0303 0.0033 ( 51.21%) 0.7156* C 2 s( 38.23%)p 1.61( 61.68%)d 0.00( 0.08%) -0.0001 0.6183 -0.0012 -0.0036 -0.0001 -0.7436 -0.0036 0.0078 -0.0002 0.2475 -0.0263 -0.0017 0.0005 0.0431 0.0006 0.0008 -0.0004 -0.0084 -0.0089 -0.0011 0.0003 -0.0011 0.0009 0.0055 0.0118 -0.0227 0.0004 2. (1.65452) BD ( 2) C 1 - C 2 ( 46.50%) 0.6819* C 1 s( 0.02%)p99.99( 99.93%)d 2.73( 0.05%) -0.0001 -0.0139 -0.0006 0.0010 0.0000 0.0032 -0.0005 0.0005 -0.0006 0.0318 -0.0015 0.0002 -0.0007 0.9990 0.0052 0.0133 0.0048 0.0009 0.0001 0.0156 0.0043 -0.0163 -0.0027 0.0006 -0.0000 -0.0003 -0.0000 ( 53.50%) 0.7314* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 -0.0030 0.0000 -0.0006 0.0001 0.0666 0.0016 -0.0002 0.0007 0.0336 -0.0021 -0.0008 -0.0005 0.9971 0.0012 0.0100 0.0045 -0.0015 0.0010 -0.0091 -0.0086 -0.0008 0.0017 0.0011 0.0005 -0.0013 0.0006 3. (1.97514) BD ( 1) C 1 - C 6 ( 50.60%) 0.7114* C 1 s( 36.20%)p 1.76( 63.69%)d 0.00( 0.11%) -0.0001 0.6014 -0.0174 0.0024 0.0000 -0.5849 0.0388 0.0042 0.0008 -0.5404 -0.0204 0.0114 -0.0005 0.0274 -0.0002 -0.0001 -0.0001 0.0149 0.0117 -0.0005 -0.0001 -0.0004 -0.0004 -0.0077 0.0015 -0.0252 0.0014 ( 49.40%) 0.7028* C 6 s( 35.26%)p 1.83( 64.62%)d 0.00( 0.11%) 0.0001 0.5937 -0.0099 -0.0002 0.0007 0.5534 0.0162 -0.0118 0.0018 0.5812 -0.0410 -0.0052 -0.0008 -0.0088 0.0001 0.0002 0.0000 0.0173 0.0113 -0.0012 0.0001 -0.0005 -0.0002 0.0061 -0.0017 -0.0258 0.0035 4. (1.97459) BD ( 1) C 1 - H 17 ( 62.07%) 0.7878* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) -0.0003 0.5400 0.0218 0.0004 -0.0007 -0.2005 0.0024 -0.0037 -0.0014 0.8166 0.0126 0.0024 -0.0040 -0.0178 -0.0026 -0.0004 -0.0002 -0.0037 -0.0046 -0.0003 0.0004 -0.0027 0.0006 -0.0104 -0.0112 -0.0118 -0.0025 ( 37.93%) 0.6159* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0008 0.0026 -0.0212 -0.0004 5. (1.96862) BD ( 1) C 2 - C 3 ( 49.88%) 0.7063* C 2 s( 38.25%)p 1.61( 61.68%)d 0.00( 0.07%) -0.0000 0.6185 -0.0001 -0.0020 -0.0000 0.2704 -0.0113 -0.0032 -0.0003 -0.7371 -0.0104 0.0089 0.0007 0.0086 -0.0005 -0.0003 0.0008 -0.0076 -0.0093 -0.0007 0.0006 0.0010 0.0001 -0.0049 -0.0111 -0.0202 -0.0003 ( 50.12%) 0.7079* C 3 s( 35.15%)p 1.84( 64.74%)d 0.00( 0.11%) -0.0000 0.5929 -0.0052 -0.0009 0.0010 -0.1635 -0.0145 0.0017 -0.0012 0.7876 -0.0036 -0.0069 0.0006 -0.0119 0.0022 -0.0000 -0.0006 -0.0049 -0.0079 0.0005 -0.0003 0.0014 -0.0007 -0.0094 -0.0135 -0.0262 -0.0024 6. (1.98710) BD ( 1) C 2 - N 14 ( 37.22%) 0.6100* C 2 s( 23.35%)p 3.28( 76.55%)d 0.00( 0.10%) -0.0002 0.4831 -0.0050 0.0092 0.0003 0.6069 0.0006 -0.0001 -0.0040 0.6273 -0.0020 0.0016 -0.0032 -0.0603 0.0012 -0.0008 -0.0002 0.0211 0.0175 -0.0030 -0.0018 -0.0060 -0.0018 -0.0008 -0.0005 -0.0126 -0.0074 ( 62.78%) 0.7924* N 14 s( 35.51%)p 1.81( 64.43%)d 0.00( 0.06%) 0.0001 0.5945 0.0408 0.0008 0.0007 -0.5403 -0.0186 0.0114 -0.0005 -0.5861 -0.0200 0.0141 -0.0001 0.0882 0.0007 -0.0022 -0.0002 0.0216 0.0009 0.0027 -0.0001 -0.0080 -0.0002 -0.0006 -0.0001 -0.0097 -0.0007 7. (1.96601) BD ( 1) C 3 - C 4 ( 51.72%) 0.7192* C 3 s( 35.22%)p 1.84( 64.69%)d 0.00( 0.09%) -0.0002 0.5934 -0.0067 0.0000 -0.0001 -0.5711 -0.0072 0.0044 -0.0014 -0.5659 0.0210 0.0036 -0.0006 -0.0045 0.0002 -0.0008 0.0001 0.0047 0.0154 0.0006 -0.0005 -0.0008 -0.0002 0.0036 0.0007 -0.0240 -0.0027 ( 48.28%) 0.6948* C 4 s( 34.86%)p 1.87( 65.03%)d 0.00( 0.12%) 0.0002 0.5903 -0.0075 -0.0011 0.0010 0.5933 -0.0252 -0.0090 -0.0002 0.5447 0.0150 -0.0095 0.0029 -0.0233 -0.0005 -0.0005 -0.0006 0.0145 0.0132 0.0002 -0.0000 -0.0005 0.0001 -0.0052 0.0018 -0.0270 0.0022 8. (1.64202) BD ( 2) C 3 - C 4 ( 51.93%) 0.7206* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0001 -0.0000 0.0014 0.0006 -0.0004 -0.0196 0.0000 0.0002 -0.0003 0.0112 -0.0049 -0.0003 -0.0014 0.9995 -0.0048 0.0114 0.0038 -0.0011 -0.0004 -0.0069 -0.0090 -0.0029 -0.0049 0.0000 -0.0010 0.0066 -0.0013 ( 48.07%) 0.6934* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0001 0.0047 0.0008 0.0009 -0.0002 0.0124 0.0015 0.0015 0.0005 0.0243 -0.0008 -0.0001 -0.0002 0.9993 0.0073 0.0145 0.0034 0.0007 -0.0001 0.0042 0.0028 0.0199 0.0046 -0.0024 0.0011 0.0014 -0.0009 9. (1.97107) BD ( 1) C 3 - C 10 ( 52.54%) 0.7249* C 3 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.08%) -0.0000 0.5428 0.0067 0.0017 -0.0009 0.8035 0.0181 -0.0020 -0.0042 -0.2415 -0.0016 -0.0002 0.0012 0.0186 0.0010 0.0005 0.0004 -0.0072 -0.0077 0.0048 0.0002 -0.0054 0.0008 0.0126 0.0114 -0.0173 -0.0029 ( 47.46%) 0.6889* C 10 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) 0.0002 0.6127 0.0272 0.0025 0.0017 -0.7395 -0.0178 0.0155 0.0011 0.2675 0.0084 -0.0053 -0.0006 -0.0648 0.0027 0.0017 -0.0001 -0.0099 0.0055 -0.0028 -0.0033 -0.0084 -0.0037 0.0123 -0.0062 -0.0089 0.0059 10. (1.97860) BD ( 1) C 4 - C 5 ( 50.29%) 0.7091* C 4 s( 36.14%)p 1.76( 63.76%)d 0.00( 0.10%) 0.0000 0.6009 -0.0174 0.0000 0.0001 -0.7739 0.0251 0.0087 0.0002 0.1911 0.0367 -0.0070 0.0009 0.0022 -0.0009 -0.0001 0.0001 -0.0135 -0.0052 -0.0010 0.0000 0.0002 -0.0001 0.0103 0.0107 -0.0247 0.0014 ( 49.71%) 0.7051* C 5 s( 35.51%)p 1.81( 64.38%)d 0.00( 0.11%) 0.0001 0.5958 -0.0108 0.0001 0.0005 0.7657 -0.0062 -0.0128 0.0005 -0.2350 0.0435 -0.0007 0.0013 -0.0107 -0.0001 0.0002 -0.0000 -0.0041 -0.0068 -0.0006 -0.0001 0.0000 0.0001 0.0182 0.0083 -0.0255 0.0040 11. (1.97711) BD ( 1) C 4 - H 9 ( 61.58%) 0.7847* C 4 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0004 -0.5369 -0.0198 -0.0009 0.0009 -0.2152 -0.0082 0.0014 0.0025 0.8150 0.0108 0.0033 -0.0020 -0.0146 -0.0028 -0.0009 -0.0006 0.0068 0.0064 -0.0009 0.0006 0.0020 -0.0006 0.0116 0.0099 0.0108 0.0027 ( 38.42%) 0.6198* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0008 0.0063 -0.0199 -0.0004 12. (1.97960) BD ( 1) C 5 - C 6 ( 49.95%) 0.7068* C 5 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0000 0.5971 -0.0137 -0.0011 -0.0002 -0.2292 0.0441 -0.0014 0.0019 0.7665 -0.0072 -0.0127 0.0003 0.0031 -0.0007 0.0001 -0.0001 -0.0036 -0.0067 -0.0004 0.0003 -0.0000 0.0001 -0.0182 -0.0081 -0.0255 0.0043 ( 50.05%) 0.7075* C 6 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0000 0.5981 -0.0137 -0.0012 -0.0004 0.1770 0.0350 -0.0073 0.0016 -0.7794 0.0279 0.0105 0.0005 0.0028 -0.0005 0.0001 0.0000 -0.0138 -0.0037 -0.0005 0.0002 0.0001 0.0000 -0.0119 -0.0101 -0.0255 0.0036 13. (1.63409) BD ( 2) C 5 - C 6 ( 49.64%) 0.7045* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 0.0007 0.0005 0.0000 0.0150 -0.0000 0.0005 0.0001 0.0011 -0.0001 0.0000 -0.0002 0.9995 0.0148 0.0151 0.0028 0.0003 0.0002 0.0091 -0.0017 0.0165 0.0052 0.0002 0.0000 0.0001 -0.0002 ( 50.36%) 0.7097* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0015 0.0001 -0.0004 0.0000 0.0121 0.0004 -0.0001 0.0002 0.0052 -0.0000 0.0000 0.0001 0.9995 0.0148 0.0151 0.0024 -0.0001 -0.0001 0.0157 0.0019 -0.0095 -0.0054 0.0001 -0.0000 -0.0004 -0.0000 14. (1.97878) BD ( 1) C 5 - H 8 ( 60.87%) 0.7802* C 5 s( 28.70%)p 2.48( 71.26%)d 0.00( 0.04%) 0.0004 -0.5353 -0.0200 -0.0009 0.0004 0.5983 0.0117 0.0024 -0.0011 0.5952 0.0123 0.0019 -0.0009 -0.0101 -0.0005 -0.0001 -0.0000 -0.0163 -0.0102 0.0003 0.0001 0.0004 0.0001 -0.0003 0.0001 0.0078 0.0037 ( 39.13%) 0.6255* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0144 -0.0145 0.0002 15. (1.97889) BD ( 1) C 6 - H 7 ( 60.92%) 0.7805* C 6 s( 28.82%)p 2.47( 71.14%)d 0.00( 0.04%) 0.0004 -0.5365 -0.0193 -0.0012 0.0003 0.8122 0.0155 0.0029 -0.0015 -0.2265 -0.0055 -0.0001 0.0002 -0.0095 -0.0000 -0.0001 0.0001 0.0081 0.0056 -0.0000 0.0002 0.0001 -0.0002 -0.0141 -0.0086 0.0076 0.0038 ( 39.08%) 0.6252* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0196 0.0056 0.0002 16. (1.99452) BD ( 1) C 10 - O 11 ( 32.02%) 0.5659* C 10 s( 27.78%)p 2.60( 72.11%)d 0.00( 0.11%) -0.0001 0.5270 -0.0078 -0.0022 -0.0010 0.5153 -0.0257 -0.0047 -0.0010 0.3575 -0.0091 -0.0087 -0.0068 0.5709 -0.0289 -0.0084 -0.0041 0.0146 -0.0053 0.0208 -0.0060 0.0177 -0.0040 -0.0009 -0.0007 0.0088 -0.0031 ( 67.98%) 0.8245* O 11 s( 33.59%)p 1.97( 66.10%)d 0.01( 0.31%) 0.0000 0.5795 -0.0077 -0.0018 -0.0001 -0.4327 0.0038 0.0009 0.0001 -0.3664 0.0056 0.0043 0.0020 -0.5825 0.0064 0.0055 0.0019 0.0177 0.0017 0.0282 0.0015 0.0414 0.0016 -0.0043 -0.0008 0.0172 0.0012 17. (1.99518) BD ( 1) C 10 - O 13 ( 34.87%) 0.5905* C 10 s( 33.58%)p 1.98( 66.32%)d 0.00( 0.10%) 0.0001 0.5788 -0.0283 -0.0023 -0.0020 0.2565 -0.0382 0.0005 -0.0022 -0.6965 0.0362 0.0022 0.0004 -0.3292 0.0324 0.0061 0.0003 -0.0134 0.0037 -0.0097 0.0038 0.0204 -0.0054 -0.0145 0.0048 -0.0062 0.0000 ( 65.13%) 0.8071* O 13 s( 40.42%)p 1.46( 59.07%)d 0.01( 0.51%) 0.0000 0.6356 -0.0147 -0.0045 -0.0001 -0.3143 0.0041 -0.0011 0.0006 0.4742 -0.0128 0.0010 -0.0012 0.5165 -0.0120 0.0001 -0.0013 -0.0299 -0.0025 -0.0274 -0.0020 0.0536 0.0034 -0.0230 -0.0020 0.0048 -0.0002 18. (1.98772) BD ( 2) C 10 - O 13 ( 30.56%) 0.5528* C 10 s( 0.88%)p99.99( 98.96%)d 0.18( 0.15%) -0.0001 -0.0933 0.0110 -0.0020 0.0018 -0.3445 -0.0059 -0.0020 -0.0043 -0.5584 -0.0317 -0.0134 -0.0090 0.7466 0.0112 0.0114 0.0094 0.0033 -0.0026 0.0175 0.0014 -0.0092 0.0001 -0.0211 -0.0041 -0.0260 -0.0006 ( 69.44%) 0.8333* O 13 s( 0.84%)p99.99( 98.74%)d 0.49( 0.41%) -0.0000 -0.0919 0.0025 0.0008 0.0001 -0.2658 0.0045 0.0012 0.0002 -0.7288 0.0078 0.0002 0.0016 0.6210 -0.0050 0.0015 -0.0016 0.0048 0.0002 -0.0227 -0.0000 0.0015 -0.0003 0.0415 0.0007 0.0431 0.0002 19. (1.98523) BD ( 1) O 11 - H 12 ( 75.16%) 0.8670* O 11 s( 21.31%)p 3.68( 78.35%)d 0.02( 0.34%) -0.0002 0.4615 0.0074 -0.0041 -0.0001 0.8403 -0.0185 0.0052 -0.0024 -0.2767 -0.0079 0.0035 0.0015 0.0066 -0.0159 0.0025 0.0015 -0.0430 -0.0016 -0.0211 -0.0003 0.0158 -0.0025 0.0198 0.0026 -0.0221 -0.0023 ( 24.84%) 0.4984* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0058 0.0002 -0.0166 0.0111 0.0064 20. (1.99531) BD ( 1) N 14 - O 15 ( 48.86%) 0.6990* N 14 s( 31.94%)p 2.13( 67.97%)d 0.00( 0.09%) 0.0001 0.5646 -0.0253 -0.0019 -0.0006 0.7373 -0.0447 0.0003 -0.0018 -0.1566 -0.0126 0.0075 -0.0006 -0.3289 0.0336 0.0034 0.0019 -0.0098 -0.0024 -0.0203 -0.0071 0.0034 0.0014 0.0172 0.0054 -0.0056 0.0011 ( 51.14%) 0.7152* O 15 s( 24.29%)p 3.10( 75.29%)d 0.02( 0.42%) 0.0000 0.4924 -0.0205 -0.0067 -0.0001 -0.6019 0.0228 0.0066 -0.0006 0.1223 -0.0125 -0.0000 0.0005 0.6120 -0.0213 -0.0024 0.0008 -0.0153 -0.0014 -0.0536 -0.0037 0.0109 0.0014 0.0302 0.0024 0.0071 0.0000 21. (1.98528) BD ( 2) N 14 - O 15 ( 40.13%) 0.6335* N 14 s( 0.29%)p99.99( 99.50%)d 0.74( 0.21%) 0.0000 -0.0528 0.0083 -0.0041 0.0004 0.3775 0.0236 0.0037 0.0022 -0.2682 -0.0141 0.0023 -0.0022 0.8828 0.0184 0.0130 0.0042 -0.0166 0.0007 0.0148 0.0024 0.0005 0.0002 0.0061 0.0006 -0.0396 0.0018 ( 59.87%) 0.7738* O 15 s( 0.58%)p99.99( 99.11%)d 0.53( 0.31%) 0.0000 -0.0760 0.0006 0.0023 0.0000 0.5921 -0.0088 0.0022 -0.0011 -0.3578 0.0082 0.0026 0.0007 0.7157 -0.0076 0.0071 -0.0010 0.0214 0.0007 -0.0122 0.0000 -0.0064 0.0001 -0.0260 -0.0001 0.0419 0.0011 22. (1.99441) BD ( 1) N 14 - O 16 ( 48.90%) 0.6993* N 14 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.10%) 0.0001 0.5657 -0.0248 -0.0011 -0.0006 -0.1346 -0.0130 0.0047 -0.0009 0.7457 -0.0508 0.0011 -0.0027 0.3176 -0.0215 -0.0044 -0.0013 -0.0110 -0.0025 -0.0013 -0.0006 0.0171 0.0063 -0.0185 -0.0065 -0.0113 -0.0009 ( 51.10%) 0.7148* O 16 s( 24.51%)p 3.06( 75.08%)d 0.02( 0.41%) 0.0000 0.4946 -0.0216 0.0061 -0.0001 0.1044 -0.0111 -0.0003 0.0005 -0.7078 0.0269 0.0087 -0.0004 -0.4875 0.0190 0.0020 -0.0004 -0.0157 -0.0013 -0.0073 -0.0011 0.0479 0.0032 -0.0384 -0.0029 -0.0073 -0.0008 23. (1.99903) CR ( 1) C 1 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 24. (1.99868) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0001 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 25. (1.99877) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -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. (1.99908) 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 -0.0004 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 27. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0003 -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 28. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99933) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -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 30. (1.99974) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0001 -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. (1.99973) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 32. (1.99943) CR ( 1) N 14 s(100.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99979) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 34. (1.99979) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.97738) LP ( 1) O 11 s( 44.89%)p 1.22( 54.97%)d 0.00( 0.14%) -0.0001 0.6700 0.0022 0.0032 0.0001 -0.1915 -0.0039 0.0015 -0.0011 0.5452 0.0011 -0.0013 0.0029 0.4645 0.0033 0.0044 0.0017 0.0091 -0.0001 0.0134 -0.0009 -0.0265 0.0005 0.0192 -0.0013 -0.0070 0.0005 36. (1.81972) LP ( 2) O 11 s( 0.13%)p99.99( 99.64%)d 1.86( 0.24%) 0.0000 0.0356 0.0014 0.0010 -0.0001 -0.2550 -0.0033 -0.0015 0.0001 -0.6996 -0.0097 0.0004 -0.0009 0.6646 0.0085 0.0003 0.0009 0.0063 -0.0006 0.0122 -0.0003 0.0015 -0.0001 -0.0250 0.0011 -0.0393 0.0015 37. (1.97936) LP ( 1) O 13 s( 58.71%)p 0.70( 41.19%)d 0.00( 0.10%) -0.0005 0.7662 0.0084 0.0027 0.0001 0.2275 0.0001 0.0015 0.0017 -0.4828 0.0035 -0.0006 -0.0037 -0.3564 0.0040 0.0000 -0.0027 0.0134 0.0006 0.0092 0.0002 -0.0240 -0.0006 0.0115 0.0001 0.0002 0.0002 38. (1.84410) LP ( 2) O 13 s( 0.02%)p99.99( 99.65%)d19.29( 0.34%) 0.0001 0.0019 0.0131 -0.0009 -0.0000 0.8801 0.0148 -0.0011 -0.0001 0.0748 0.0038 -0.0013 -0.0005 0.4646 0.0104 0.0010 -0.0011 0.0354 -0.0014 0.0192 -0.0006 0.0243 -0.0017 -0.0217 0.0014 0.0260 -0.0014 39. (1.98051) LP ( 1) O 15 s( 74.99%)p 0.33( 24.98%)d 0.00( 0.03%) -0.0003 0.8659 0.0069 0.0014 0.0000 0.4106 -0.0036 0.0001 0.0010 -0.0604 0.0033 0.0033 -0.0000 -0.2783 0.0025 -0.0003 -0.0009 0.0021 0.0003 0.0150 0.0006 -0.0029 -0.0006 -0.0098 0.0000 0.0010 0.0003 40. (1.89409) LP ( 2) O 15 s( 0.15%)p99.99( 99.65%)d 1.33( 0.20%) -0.0001 0.0385 -0.0055 0.0025 -0.0001 -0.3372 -0.0062 -0.0032 -0.0005 -0.9224 -0.0150 0.0006 0.0006 -0.1781 -0.0057 -0.0030 0.0002 0.0321 -0.0022 -0.0004 -0.0008 -0.0248 0.0014 0.0167 -0.0006 -0.0090 0.0005 41. (1.98126) LP ( 1) O 16 s( 75.08%)p 0.33( 24.88%)d 0.00( 0.03%) -0.0003 0.8665 0.0073 -0.0013 0.0000 -0.0718 0.0020 0.0016 -0.0001 0.4434 -0.0044 -0.0002 0.0012 0.2169 -0.0033 -0.0007 0.0007 0.0027 0.0003 0.0032 0.0006 -0.0121 -0.0006 0.0115 0.0002 0.0043 0.0003 42. (1.89799) LP ( 2) O 16 s( 0.06%)p99.99( 99.74%)d 3.08( 0.19%) -0.0001 0.0244 -0.0058 -0.0010 -0.0001 -0.8424 -0.0130 0.0010 0.0005 -0.3726 -0.0039 -0.0003 -0.0008 0.3856 0.0088 0.0028 -0.0002 0.0313 -0.0021 0.0191 -0.0011 -0.0095 0.0014 -0.0178 0.0005 -0.0138 0.0006 43. (1.43696) LP ( 3) O 16 s( 0.35%)p99.99( 99.37%)d 0.79( 0.28%) -0.0000 0.0593 -0.0014 0.0002 -0.0001 0.5214 -0.0017 -0.0003 -0.0010 -0.3980 -0.0003 -0.0005 0.0015 0.7505 0.0051 0.0066 -0.0005 -0.0274 0.0002 -0.0079 0.0004 -0.0244 0.0009 -0.0182 0.0008 -0.0323 0.0004 44. (0.00649) RY*( 1) C 1 s( 0.64%)p99.99( 90.05%)d14.52( 9.31%) 0.0000 -0.0199 0.0700 0.0276 0.0188 -0.0091 0.0524 -0.0302 0.0266 0.0256 -0.9456 0.0126 -0.0138 -0.0025 0.0208 -0.0201 -0.0045 -0.1060 0.1141 0.0085 -0.0090 -0.0255 0.0134 -0.1107 0.2344 0.0256 0.0007 45. (0.00288) RY*( 2) C 1 s( 0.02%)p99.99( 96.80%)d99.99( 3.17%) 0.0000 0.0113 -0.0081 0.0067 -0.0005 -0.0345 -0.9587 0.1445 0.0730 -0.0132 -0.0786 -0.0645 0.0485 0.0002 -0.0245 -0.0894 -0.0017 -0.0431 0.0156 0.0015 -0.0070 -0.0859 0.0358 0.0327 -0.1031 -0.0854 0.0441 46. (0.00113) RY*( 3) C 1 s( 0.93%)p83.40( 77.95%)d22.60( 21.12%) 0.0000 0.0036 0.0898 0.0346 0.0084 -0.0035 -0.0804 0.0131 0.0227 -0.0009 -0.0016 -0.0356 0.0339 0.0007 0.8387 0.2544 0.0417 0.0465 -0.0223 -0.1478 -0.1425 0.3705 -0.1689 -0.0225 0.0016 0.0088 0.0030 47. (0.00097) RY*( 4) C 1 s( 52.78%)p 0.07( 3.96%)d 0.82( 43.26%) 0.0000 0.0043 0.7242 -0.0533 0.0219 -0.0015 0.0526 0.0393 -0.0534 -0.0167 -0.1152 -0.0183 0.1243 0.0000 -0.0549 -0.0058 -0.0061 0.1575 -0.0695 0.0485 0.0394 0.0050 0.0052 0.5549 -0.2979 0.0267 -0.0401 48. (0.00055) RY*( 5) C 1 s( 2.24%)p26.20( 58.65%)d17.48( 39.11%) 0.0000 -0.0024 0.1420 0.0461 -0.0090 -0.0094 -0.0833 -0.6037 0.3664 -0.0050 0.0337 -0.2500 0.1187 0.0005 -0.0442 -0.0322 -0.0043 0.3363 -0.3920 0.0316 -0.0122 -0.0227 0.0218 -0.0979 0.3136 -0.1165 0.0269 49. (0.00042) RY*( 6) C 1 s( 2.04%)p 1.27( 2.59%)d46.87( 95.38%) -0.0000 0.0065 0.1003 0.1005 0.0126 0.0015 -0.0392 0.0385 -0.0130 -0.0065 0.0493 -0.0594 -0.0229 -0.0076 0.0705 -0.0367 0.0988 -0.0852 0.0331 0.7288 0.5063 0.3400 0.0971 -0.1515 0.0590 0.0596 -0.0532 50. (0.00035) RY*( 7) C 1 s( 12.73%)p 3.33( 42.35%)d 3.53( 44.92%) 0.0000 0.0080 0.3540 0.0435 -0.0043 -0.0085 -0.0135 -0.1815 -0.3741 -0.0229 0.1392 -0.4776 0.0304 0.0022 -0.0141 -0.0343 0.0038 -0.5764 0.0415 -0.0422 -0.1933 -0.0982 -0.0222 -0.2366 0.0926 0.0118 0.0354 51. (0.00020) RY*( 8) C 1 s( 16.23%)p 2.92( 47.36%)d 2.24( 36.41%) -0.0000 0.0168 0.3724 0.1475 0.0402 0.0112 -0.0606 0.1815 0.4262 -0.0158 0.1393 0.2218 0.0744 0.0015 -0.2478 0.3372 -0.0752 -0.0517 0.2120 -0.1112 -0.0793 0.0640 -0.1208 -0.3275 0.1604 0.3460 -0.1625 52. (0.00016) RY*( 9) C 1 s( 4.23%)p 5.49( 23.26%)d17.13( 72.51%) 0.0000 -0.0284 0.0712 0.1640 -0.0979 -0.0123 -0.0180 -0.1908 0.0209 0.0083 0.0770 0.3484 0.0852 -0.0012 -0.0881 0.2293 0.0173 -0.2679 0.2453 -0.0669 0.1397 0.1106 -0.0618 0.2114 0.2186 -0.6516 0.1896 53. (0.00008) RY*(10) C 1 s( 28.80%)p 1.71( 49.36%)d 0.76( 21.84%) 54. (0.00009) RY*(11) C 1 s( 10.81%)p 4.16( 45.02%)d 4.08( 44.17%) 55. (0.00006) RY*(12) C 1 s( 41.13%)p 0.62( 25.44%)d 0.81( 33.43%) 56. (0.00004) RY*(13) C 1 s( 3.37%)p15.96( 53.85%)d12.68( 42.78%) 57. (0.00003) RY*(14) C 1 s( 1.40%)p16.35( 22.92%)d54.01( 75.68%) 58. (0.00001) RY*(15) C 1 s( 6.02%)p 6.06( 36.49%)d 9.55( 57.49%) 59. (0.00001) RY*(16) C 1 s( 14.92%)p 0.97( 14.43%)d 4.74( 70.66%) 60. (0.00000) RY*(17) C 1 s( 0.39%)p47.46( 18.42%)d99.99( 81.19%) 61. (0.00001) RY*(18) C 1 s( 10.03%)p 7.82( 78.38%)d 1.16( 11.59%) 62. (0.00000) RY*(19) C 1 s( 89.50%)p 0.08( 7.07%)d 0.04( 3.42%) 63. (0.00000) RY*(20) C 1 s( 0.02%)p99.99( 9.02%)d99.99( 90.96%) 64. (0.00000) RY*(21) C 1 s( 0.45%)p99.99( 96.09%)d 7.61( 3.46%) 65. (0.00000) RY*(22) C 1 s( 1.45%)p 0.52( 0.75%)d67.66( 97.80%) 66. (0.00770) RY*( 1) C 2 s( 0.29%)p99.99( 95.11%)d15.93( 4.60%) -0.0000 -0.0201 0.0496 0.0046 0.0012 0.0145 -0.2217 0.0212 -0.0416 0.0034 -0.9085 0.0003 -0.0004 -0.0018 -0.2721 -0.0128 -0.0095 0.0425 -0.1490 -0.0202 0.0230 -0.0297 0.0284 0.0115 -0.0437 0.1212 -0.0514 67. (0.00680) RY*( 2) C 2 s( 0.25%)p99.99( 95.73%)d16.20( 4.02%) -0.0000 -0.0032 -0.0269 0.0409 -0.0088 -0.0014 -0.8970 -0.0225 0.0138 0.0070 0.1290 0.0297 -0.0318 0.0017 0.3649 0.0081 0.0134 0.0467 -0.1152 0.0788 -0.0540 0.0451 -0.0177 -0.0524 0.0736 0.0697 -0.0162 68. (0.00145) RY*( 3) C 2 s( 20.31%)p 2.80( 56.88%)d 1.12( 22.81%) 0.0000 0.0082 0.4499 -0.0145 0.0211 0.0033 -0.1702 0.2431 0.0404 0.0027 0.2701 -0.1594 0.0615 0.0014 -0.5988 0.1324 -0.0298 0.0395 -0.1693 -0.0132 0.1234 0.0388 0.0512 -0.3134 0.2788 0.0482 -0.0030 69. (0.00123) RY*( 4) C 2 s( 24.30%)p 0.80( 19.41%)d 2.32( 56.29%) 0.0000 0.0204 0.4780 0.1186 -0.0020 -0.0050 0.2169 0.0227 0.0418 0.0006 0.0347 0.2290 0.0410 0.0019 0.2982 -0.0184 0.0134 0.2895 -0.3252 0.0248 -0.0171 0.0520 -0.0623 0.0970 -0.1368 0.5725 -0.0995 70. (0.00097) RY*( 5) C 2 s( 1.85%)p13.78( 25.43%)d39.41( 72.73%) 0.0000 0.0064 0.1279 0.0443 -0.0096 -0.0012 -0.1911 -0.0727 0.1628 0.0001 0.1626 -0.0522 -0.1504 0.0001 -0.2713 -0.2437 -0.0350 -0.1918 0.0819 -0.3269 0.0757 -0.3834 -0.0731 0.6123 -0.1478 0.1461 -0.0280 71. (0.00080) RY*( 6) C 2 s( 7.30%)p 0.80( 5.87%)d11.90( 86.84%) 0.0000 0.0120 0.2321 0.1346 0.0290 0.0043 0.0093 -0.0335 -0.0243 0.0021 -0.0844 -0.1742 -0.0079 -0.0027 0.1288 0.0491 -0.0179 -0.6488 0.4285 0.0235 -0.1375 0.2291 0.0796 -0.1239 0.0708 0.3419 -0.2197 72. (0.00062) RY*( 7) C 2 s( 3.11%)p 2.56( 7.98%)d28.56( 88.91%) 0.0000 0.0053 -0.1068 0.1402 0.0077 -0.0059 -0.0264 -0.0601 0.0180 -0.0012 0.0275 0.1210 -0.0471 0.0091 -0.1339 0.1890 0.0611 -0.0379 0.1756 0.6333 0.4761 -0.2091 -0.3805 0.0107 -0.0883 0.1388 -0.1159 73. (0.00052) RY*( 8) C 2 s( 21.34%)p 0.76( 16.30%)d 2.92( 62.36%) -0.0000 -0.0089 0.3807 -0.2540 -0.0624 0.0125 -0.0222 -0.2591 0.2024 0.0159 -0.0357 0.1134 -0.0563 -0.0014 0.0141 0.1885 0.0314 -0.2384 -0.1828 0.2830 0.0969 0.3488 0.1792 0.3246 -0.1419 -0.3654 0.1763 74. (0.00048) RY*( 9) C 2 s( 16.31%)p 2.35( 38.41%)d 2.78( 45.28%) -0.0000 -0.0087 0.3367 -0.2227 0.0059 0.0140 0.0668 0.1481 -0.1014 0.0015 -0.1391 -0.2265 0.2348 0.0026 0.3557 -0.3070 -0.0253 -0.1890 -0.0717 0.0482 0.1491 -0.3439 -0.3550 -0.0609 0.2360 -0.2220 0.1858 75. (0.00039) RY*(10) C 2 s( 1.16%)p35.57( 41.38%)d49.39( 57.46%) 0.0000 -0.0023 0.0820 0.0360 -0.0600 -0.0089 -0.0447 -0.4784 0.1488 0.0147 0.0436 0.2944 0.0740 0.0013 -0.1344 -0.2178 -0.0315 -0.1751 -0.0862 -0.1827 -0.0761 -0.0938 -0.2407 -0.5355 -0.3699 -0.0777 0.0316 76. (0.00018) RY*(11) C 2 s( 31.41%)p 1.22( 38.28%)d 0.97( 30.31%) -0.0000 -0.0157 0.2442 0.4934 -0.1035 -0.0063 -0.0587 0.3850 0.0743 -0.0052 -0.0519 0.3996 0.2339 0.0006 0.0087 -0.0679 -0.0616 0.0613 0.2974 0.0821 -0.1615 -0.1000 0.1255 0.0550 -0.1071 -0.3703 -0.0261 77. (0.00014) RY*(12) C 2 s( 7.18%)p 4.84( 34.77%)d 8.09( 58.05%) 0.0000 0.0019 0.2154 -0.1582 0.0185 -0.0143 -0.0732 -0.3740 0.1587 -0.0137 -0.0541 -0.2423 0.3331 0.0007 0.0276 0.0578 0.0159 0.5058 0.5340 -0.0974 0.1007 0.0537 0.0110 0.0282 0.0045 -0.0269 -0.1238 78. (0.00012) RY*(13) C 2 s( 4.11%)p15.73( 64.66%)d 7.60( 31.23%) -0.0000 -0.0033 -0.0621 0.1929 -0.0075 0.0038 -0.0034 -0.1088 -0.1903 0.0052 0.0122 -0.0245 0.4559 -0.0075 0.1138 0.6118 -0.0504 -0.1966 -0.2181 -0.3353 0.2324 -0.2024 0.0690 0.0651 -0.0742 -0.0446 -0.0473 79. (0.00008) RY*(14) C 2 s( 30.02%)p 1.36( 40.69%)d 0.98( 29.29%) 80. (0.00005) RY*(15) C 2 s( 7.97%)p 6.98( 55.64%)d 4.57( 36.39%) 81. (0.00005) RY*(16) C 2 s( 2.23%)p27.22( 60.58%)d16.71( 37.19%) 82. (0.00005) RY*(17) C 2 s( 2.23%)p 9.03( 20.17%)d34.73( 77.60%) 83. (0.00001) RY*(18) C 2 s( 15.20%)p 4.19( 63.66%)d 1.39( 21.14%) 84. (0.00001) RY*(19) C 2 s( 0.20%)p99.99( 98.24%)d 7.60( 1.56%) 85. (0.00001) RY*(20) C 2 s( 0.28%)p58.20( 16.39%)d99.99( 83.33%) 86. (0.00000) RY*(21) C 2 s( 97.40%)p 0.02( 1.52%)d 0.01( 1.09%) 87. (0.00001) RY*(22) C 2 s( 5.72%)p 0.53( 3.02%)d15.95( 91.26%) 88. (0.00832) RY*( 1) C 3 s( 0.14%)p99.99( 95.42%)d31.44( 4.44%) -0.0000 -0.0030 -0.0177 0.0296 0.0146 0.0234 -0.9695 0.0261 -0.0241 -0.0109 0.1042 -0.0114 0.0242 0.0004 -0.0250 0.0060 -0.0061 -0.1113 0.0812 -0.0435 0.0161 0.0264 0.0026 0.0319 -0.1391 0.0460 -0.0093 89. (0.00574) RY*( 2) C 3 s( 1.54%)p59.62( 91.62%)d 4.45( 6.84%) -0.0000 -0.0063 0.1222 -0.0201 0.0011 0.0060 0.0615 0.0422 -0.0304 0.0115 0.7468 0.0238 -0.0140 0.0053 0.5894 0.0594 0.0103 0.0714 -0.0340 0.1678 -0.0942 -0.0576 0.0133 0.0961 -0.0908 0.0619 -0.0177 90. (0.00178) RY*( 3) C 3 s( 7.23%)p10.89( 78.71%)d 1.94( 14.06%) 0.0000 -0.0017 0.2489 -0.1010 0.0127 -0.0080 -0.1031 -0.0235 0.0494 -0.0069 -0.5817 0.1679 0.0659 0.0013 0.6306 0.0668 0.0157 -0.0682 0.1042 0.2864 -0.0938 0.0177 -0.0430 0.0220 0.0712 -0.1570 0.0436 91. (0.00136) RY*( 4) C 3 s( 41.66%)p 0.15( 6.27%)d 1.25( 52.07%) 0.0000 0.0191 0.6373 0.0999 0.0114 -0.0114 0.0971 0.0461 0.0600 0.0080 -0.0297 0.0783 -0.0033 -0.0061 -0.1970 -0.0347 -0.0152 -0.2833 0.2178 -0.0050 -0.0093 -0.1106 -0.0138 0.3350 -0.1587 0.4834 -0.0967 92. (0.00093) RY*( 5) C 3 s( 2.43%)p 7.07( 17.16%)d33.15( 80.42%) 0.0000 0.0090 0.1462 0.0324 0.0420 0.0037 0.0008 -0.0519 0.0697 -0.0011 0.1134 0.2687 -0.1474 0.0007 0.1052 -0.2143 0.0153 -0.3035 0.0939 -0.2568 -0.0521 0.2304 0.0570 -0.6745 0.2962 0.1617 -0.0972 93. (0.00083) RY*( 6) C 3 s( 13.54%)p 0.77( 10.43%)d 5.62( 76.03%) 0.0000 0.0161 0.3179 0.1837 0.0177 0.0004 -0.1138 -0.0481 0.0886 -0.0054 -0.0889 -0.1438 0.1074 -0.0052 -0.0162 0.2013 0.0166 0.6643 -0.2239 0.0194 0.0062 -0.1755 -0.0883 -0.3670 0.0588 0.2882 -0.0928 94. (0.00065) RY*( 7) C 3 s( 22.05%)p 0.49( 10.75%)d 3.05( 67.21%) -0.0000 -0.0103 0.4033 -0.2402 -0.0036 0.0019 -0.0328 -0.1177 -0.0030 0.0019 0.1267 0.0683 -0.0178 0.0081 -0.2650 -0.0071 0.0343 0.1986 0.0231 0.2958 0.1244 0.4002 0.5044 -0.0300 -0.0218 -0.3276 0.0769 95. (0.00047) RY*( 8) C 3 s( 1.75%)p37.24( 65.05%)d19.01( 33.20%) 0.0000 0.0005 0.1102 -0.0511 -0.0521 0.0000 0.0542 -0.2304 0.2119 -0.0153 -0.0699 -0.6397 0.1605 0.0019 0.1860 -0.2737 -0.0008 -0.1229 -0.1337 -0.2275 -0.0716 0.2881 -0.0135 -0.0745 -0.3900 -0.0238 -0.0276 96. (0.00039) RY*( 9) C 3 s( 19.37%)p 0.46( 8.84%)d 3.71( 71.79%) -0.0000 -0.0201 0.3902 -0.2010 -0.0255 -0.0002 -0.0446 -0.1363 -0.0310 0.0018 0.1319 -0.0692 -0.1419 -0.0020 -0.1367 -0.0685 -0.0342 -0.0316 0.0337 -0.2119 -0.1468 -0.4001 -0.4171 -0.0522 0.1127 -0.5321 0.1294 97. (0.00023) RY*(10) C 3 s( 0.35%)p94.04( 32.87%)d99.99( 66.78%) -0.0000 -0.0032 0.0278 0.0494 -0.0164 0.0052 0.0036 0.2095 -0.0331 0.0099 -0.0105 0.1046 0.4469 0.0014 0.1113 -0.2436 -0.0328 0.3040 0.3203 -0.5138 -0.1845 -0.0715 0.3249 0.1793 0.1376 -0.1137 -0.0093 98. (0.00017) RY*(11) C 3 s( 0.87%)p63.52( 55.47%)d49.99( 43.65%) 0.0000 0.0026 -0.0098 -0.0088 0.0925 -0.0148 -0.0589 -0.5352 -0.1523 -0.0005 0.0258 0.1621 0.3813 0.0028 -0.0323 -0.2427 -0.0956 -0.1633 -0.4927 0.0983 -0.0764 -0.1903 0.1352 0.1452 0.2540 0.0987 -0.0423 99. (0.00013) RY*(12) C 3 s( 35.61%)p 0.80( 28.37%)d 1.01( 36.02%) -0.0000 -0.0149 0.0582 0.5770 -0.1399 -0.0007 0.0279 0.1133 0.4413 -0.0039 0.0566 0.1630 0.2036 0.0041 -0.0124 0.0602 0.0171 -0.2118 -0.1529 0.0557 0.2503 -0.1876 0.1205 -0.0959 -0.1629 -0.3716 -0.0516 100. (0.00011) RY*(13) C 3 s( 1.54%)p27.60( 42.40%)d36.50( 56.07%) -0.0000 -0.0005 -0.0527 -0.0742 0.0842 0.0100 0.0770 -0.0032 -0.2328 -0.0024 0.0545 0.2481 0.4763 0.0047 -0.1064 -0.2466 -0.0156 0.0676 0.2540 0.2578 0.1252 0.0320 -0.3687 -0.2890 -0.4254 0.0072 0.0889 101. (0.00009) RY*(14) C 3 s( 3.42%)p14.41( 49.33%)d13.80( 47.24%) 102. (0.00005) RY*(15) C 3 s( 3.71%)p18.17( 67.45%)d 7.77( 28.84%) 103. (0.00004) RY*(16) C 3 s( 2.30%)p16.72( 38.45%)d25.77( 59.25%) 104. (0.00005) RY*(17) C 3 s( 21.15%)p 2.39( 50.51%)d 1.34( 28.34%) 105. (0.00000) RY*(18) C 3 s( 90.26%)p 0.06( 5.53%)d 0.05( 4.21%) 106. (0.00001) RY*(19) C 3 s( 0.46%)p99.99( 96.43%)d 6.72( 3.11%) 107. (0.00001) RY*(20) C 3 s( 0.48%)p46.95( 22.76%)d99.99( 76.76%) 108. (0.00001) RY*(21) C 3 s( 27.37%)p 0.94( 25.84%)d 1.71( 46.79%) 109. (0.00000) RY*(22) C 3 s( 2.94%)p 0.16( 0.48%)d32.86( 96.59%) 110. (0.00651) RY*( 1) C 4 s( 0.78%)p99.99( 89.94%)d11.91( 9.28%) 0.0000 -0.0214 0.0800 0.0248 0.0179 0.0082 -0.2975 -0.0274 -0.0058 -0.0271 0.8982 -0.0423 0.0184 0.0013 -0.0028 0.0173 0.0039 -0.0206 0.1253 0.0092 -0.0030 -0.0214 0.0111 -0.1198 0.2458 0.0334 -0.0101 111. (0.00216) RY*( 2) C 4 s( 0.32%)p99.99( 97.33%)d 7.27( 2.35%) 0.0000 0.0107 0.0465 0.0306 -0.0035 -0.0344 -0.9139 0.1232 0.1243 -0.0064 -0.2813 0.0841 0.0123 0.0006 0.1187 0.0766 0.0011 0.0591 -0.0929 0.0193 -0.0094 -0.0593 0.0194 0.0502 0.0105 -0.0627 0.0201 112. (0.00088) RY*( 3) C 4 s( 22.29%)p 1.78( 39.62%)d 1.71( 38.09%) -0.0000 0.0024 0.4650 -0.0792 0.0191 -0.0024 0.1495 0.0807 -0.1809 0.0129 0.0938 0.0895 -0.1090 -0.0013 0.5276 0.1584 0.0477 0.4089 -0.2884 0.0456 -0.1251 -0.2962 0.0590 0.1218 -0.0774 0.0225 -0.0146 113. (0.00083) RY*( 4) C 4 s( 24.75%)p 1.69( 41.77%)d 1.35( 33.49%) -0.0000 0.0053 0.4940 -0.0575 0.0112 -0.0067 -0.0572 -0.0065 0.0304 0.0047 0.0587 0.0119 -0.1044 0.0017 -0.6105 -0.1542 -0.0491 0.2959 -0.1727 -0.0974 0.1045 0.2923 -0.0572 0.2993 -0.1349 0.0157 -0.0198 114. (0.00063) RY*( 5) C 4 s( 6.74%)p 5.45( 36.73%)d 8.39( 56.53%) 0.0000 -0.0010 0.2481 0.0756 -0.0110 -0.0039 -0.0127 -0.4206 0.3603 0.0016 0.0395 -0.0956 0.0261 0.0017 0.2072 0.0767 -0.0155 -0.2805 0.3937 -0.1117 -0.1016 -0.0747 -0.0278 0.4539 -0.3102 -0.0132 -0.0044 115. (0.00040) RY*( 6) C 4 s( 0.68%)p 5.38( 3.68%)d99.99( 95.63%) -0.0000 0.0011 0.0575 0.0589 -0.0080 -0.0010 0.0188 -0.0614 0.0669 0.0010 0.0125 0.0443 0.0010 -0.0085 0.1196 -0.0614 0.0891 -0.0025 0.0510 0.7726 0.5539 0.1455 0.1366 0.0890 -0.0403 0.0064 -0.0249 116. (0.00040) RY*( 7) C 4 s( 24.47%)p 0.79( 19.23%)d 2.30( 56.30%) 0.0000 0.0130 0.4926 -0.0030 0.0428 -0.0248 -0.0181 -0.3168 0.0225 0.0193 -0.2220 0.1358 -0.0521 -0.0033 0.0782 -0.1142 0.0225 -0.0313 0.2435 -0.0568 0.0259 0.1314 -0.0823 -0.6356 0.1856 0.1717 -0.0831 117. (0.00017) RY*( 8) C 4 s( 5.91%)p 7.25( 42.82%)d 8.68( 51.27%) 0.0000 -0.0185 -0.0786 0.1842 -0.1364 -0.0137 -0.0392 -0.4617 -0.2243 -0.0137 -0.0909 -0.2675 -0.1884 0.0059 -0.1804 0.1045 -0.0632 0.3322 0.1370 0.0262 0.0627 -0.2754 0.1618 -0.0344 0.1813 -0.4786 0.1176 118. (0.00014) RY*( 9) C 4 s( 6.56%)p12.43( 81.48%)d 1.82( 11.96%) 0.0000 -0.0094 0.2312 0.1089 -0.0129 0.0051 0.0888 0.3780 0.4071 0.0039 -0.0799 -0.6300 0.0004 0.0045 0.0311 -0.2866 0.1093 -0.0420 -0.0269 0.0638 -0.0812 -0.1422 0.0452 -0.0569 0.2568 -0.1226 -0.0021 119. (0.00012) RY*(10) C 4 s( 37.83%)p 0.41( 15.33%)d 1.24( 46.84%) 0.0000 -0.0070 -0.0687 0.6093 0.0482 0.0028 0.0254 0.0664 -0.0689 -0.0067 0.0328 0.0989 -0.1686 -0.0083 0.2645 -0.1389 0.1217 0.1426 0.0367 -0.0162 -0.1849 0.5033 -0.3077 0.0818 0.0356 -0.2325 0.0482 120. (0.00008) RY*(11) C 4 s( 26.13%)p 0.26( 6.83%)d 2.57( 67.04%) 121. (0.00005) RY*(12) C 4 s( 5.20%)p11.70( 60.81%)d 6.54( 34.00%) 122. (0.00003) RY*(13) C 4 s( 10.90%)p 3.76( 41.02%)d 4.41( 48.08%) 123. (0.00002) RY*(14) C 4 s( 8.94%)p 6.29( 56.18%)d 3.90( 34.89%) 124. (0.00003) RY*(15) C 4 s( 4.44%)p10.67( 47.36%)d10.86( 48.20%) 125. (0.00001) RY*(16) C 4 s( 6.27%)p 8.43( 52.87%)d 6.52( 40.86%) 126. (0.00000) RY*(17) C 4 s( 88.21%)p 0.11( 9.75%)d 0.02( 2.04%) 127. (0.00000) RY*(18) C 4 s( 0.05%)p57.95( 2.76%)d99.99( 97.19%) 128. (0.00001) RY*(19) C 4 s( 4.37%)p 9.92( 43.33%)d11.97( 52.30%) 129. (0.00001) RY*(20) C 4 s( 14.83%)p 0.79( 11.67%)d 4.96( 73.50%) 130. (0.00000) RY*(21) C 4 s( 0.05%)p99.99( 98.47%)d31.14( 1.49%) 131. (0.00000) RY*(22) C 4 s( 0.44%)p 2.64( 1.17%)d99.99( 98.38%) 132. (0.00604) RY*( 1) C 5 s( 0.53%)p99.99( 89.73%)d18.44( 9.74%) 0.0000 -0.0206 0.0678 -0.0130 0.0096 -0.0229 0.6766 -0.0496 0.0355 -0.0233 0.6574 -0.0450 0.0126 0.0007 -0.0183 0.0046 -0.0029 0.0795 -0.2937 -0.0008 0.0059 -0.0018 0.0009 -0.0046 0.0074 0.0625 -0.0293 133. (0.00220) RY*( 2) C 5 s( 0.07%)p99.99( 99.56%)d 5.16( 0.37%) 0.0000 0.0008 0.0085 0.0206 0.0147 -0.0334 -0.6747 0.0483 0.1625 0.0334 0.6921 -0.0461 -0.1659 0.0000 0.0275 -0.0021 0.0022 -0.0097 0.0059 0.0033 -0.0032 -0.0011 -0.0001 -0.0439 0.0394 0.0019 -0.0056 134. (0.00088) RY*( 3) C 5 s( 46.54%)p 0.18( 8.27%)d 0.97( 45.19%) -0.0000 0.0054 0.6779 -0.0730 0.0238 0.0064 0.0973 -0.0882 -0.0108 0.0089 0.0515 0.1588 -0.1529 0.0002 -0.1159 -0.0105 -0.0211 -0.5365 0.3581 0.0254 -0.0321 0.0643 -0.0039 -0.0668 0.1479 0.0287 -0.0527 135. (0.00067) RY*( 4) C 5 s( 0.76%)p94.96( 72.49%)d35.04( 26.75%) -0.0000 0.0001 0.0849 0.0203 0.0043 0.0016 0.0391 -0.0553 0.0211 0.0008 -0.0115 0.0631 -0.0409 -0.0060 0.8245 0.1423 0.1179 -0.0536 0.0291 -0.2340 0.1792 -0.4011 0.0629 -0.0554 0.0947 0.0002 -0.0011 136. (0.00063) RY*( 5) C 5 s( 2.37%)p18.66( 44.20%)d22.56( 53.43%) -0.0000 0.0030 0.1538 -0.0017 -0.0036 0.0034 0.0080 0.4532 -0.1818 -0.0007 0.0682 -0.4205 0.1262 -0.0001 0.0755 0.0191 0.0044 -0.1817 0.1186 -0.0129 0.0691 -0.0767 -0.0224 0.3308 -0.6026 0.0466 -0.0348 137. (0.00035) RY*( 6) C 5 s( 0.75%)p 2.74( 2.04%)d99.99( 97.21%) 0.0000 -0.0012 0.0561 0.0575 0.0318 0.0002 -0.0181 -0.0474 0.0036 0.0019 -0.0160 0.0067 0.0006 0.0060 -0.1203 0.0469 0.0288 0.0237 -0.0480 0.6270 0.3714 -0.4695 -0.4613 0.0114 0.0484 -0.0491 0.0122 138. (0.00017) RY*( 7) C 5 s( 45.25%)p 0.36( 16.21%)d 0.85( 38.54%) 0.0000 -0.0119 0.4071 0.5329 -0.0514 0.0024 -0.1157 -0.2050 -0.1891 0.0043 -0.1098 -0.1929 -0.1419 -0.0009 0.0105 -0.0362 -0.0089 0.0675 -0.4798 -0.0481 -0.0483 0.0666 0.0467 0.0187 -0.0564 -0.3493 0.1177 139. (0.00012) RY*( 8) C 5 s( 42.88%)p 0.14( 5.84%)d 1.20( 51.27%) -0.0000 0.0115 0.4775 -0.4409 -0.0797 0.0179 -0.1090 -0.0903 -0.1389 0.0243 -0.0610 -0.0561 -0.0349 -0.0024 0.0785 -0.0603 0.0172 0.6257 -0.0325 0.0987 -0.1002 0.0160 0.0270 0.0893 -0.0084 0.3007 -0.0311 140. (0.00005) RY*( 9) C 5 s( 0.73%)p73.89( 53.77%)d62.53( 45.50%) 141. (0.00006) RY*(10) C 5 s( 10.94%)p 2.96( 32.42%)d 5.18( 56.64%) 142. (0.00003) RY*(11) C 5 s( 7.86%)p 5.35( 42.09%)d 6.37( 50.05%) 143. (0.00001) RY*(12) C 5 s( 1.97%)p18.65( 36.78%)d31.06( 61.25%) 144. (0.00000) RY*(13) C 5 s( 96.06%)p 0.02( 1.52%)d 0.03( 2.41%) 145. (0.00001) RY*(14) C 5 s( 30.53%)p 0.11( 3.38%)d 2.16( 66.09%) 146. (0.00001) RY*(15) C 5 s( 1.42%)p25.91( 36.81%)d43.48( 61.77%) 147. (0.00001) RY*(16) C 5 s( 9.59%)p 8.28( 79.36%)d 1.15( 11.05%) 148. (0.00001) RY*(17) C 5 s( 0.56%)p99.99( 71.14%)d50.42( 28.29%) 149. (0.00000) RY*(18) C 5 s( 0.06%)p99.99( 7.82%)d99.99( 92.12%) 150. (0.00000) RY*(19) C 5 s( 0.10%)p99.99( 82.93%)d99.99( 16.97%) 151. (0.00000) RY*(20) C 5 s( 0.05%)p99.99( 8.99%)d99.99( 90.96%) 152. (0.00000) RY*(21) C 5 s( 0.04%)p99.99( 98.01%)d46.95( 1.95%) 153. (0.00000) RY*(22) C 5 s( 1.06%)p 6.43( 6.80%)d87.05( 92.14%) 154. (0.00608) RY*( 1) C 6 s( 0.56%)p99.99( 88.39%)d19.78( 11.05%) 0.0000 -0.0211 0.0707 0.0057 0.0106 -0.0306 0.9051 -0.0596 0.0356 0.0083 -0.2417 0.0165 0.0075 -0.0000 -0.0067 -0.0031 0.0011 -0.0603 0.1646 0.0015 -0.0007 0.0004 -0.0086 0.0979 -0.2552 0.0646 -0.0282 155. (0.00216) RY*( 2) C 6 s( 0.49%)p99.99( 99.11%)d 0.84( 0.41%) -0.0000 0.0016 0.0559 0.0317 0.0270 -0.0122 -0.2491 0.0284 0.0650 -0.0454 -0.9307 0.0858 0.2194 0.0006 -0.0096 -0.0007 -0.0059 -0.0206 0.0192 -0.0022 0.0012 -0.0026 -0.0018 -0.0468 0.0311 0.0036 -0.0096 156. (0.00080) RY*( 3) C 6 s( 35.08%)p 0.72( 25.10%)d 1.14( 39.82%) -0.0000 0.0036 0.5769 -0.1331 0.0166 0.0070 0.1235 -0.0392 -0.0669 -0.0030 0.0295 -0.2171 0.1320 -0.0035 0.3917 0.0815 0.0647 0.1629 0.0072 -0.1821 0.0748 0.1062 0.0198 -0.4474 0.3461 0.0191 -0.0302 157. (0.00071) RY*( 4) C 6 s( 8.48%)p 7.29( 61.90%)d 3.49( 29.62%) -0.0000 0.0019 0.2907 -0.0128 0.0136 0.0044 0.0528 -0.0112 -0.0388 -0.0015 0.0277 -0.1900 0.0805 0.0057 -0.7346 -0.1433 -0.1044 0.0418 0.0637 0.3752 -0.1621 -0.1851 -0.0261 -0.2239 0.1953 -0.0094 -0.0031 158. (0.00062) RY*( 5) C 6 s( 6.85%)p 6.26( 42.94%)d 7.32( 50.21%) -0.0000 0.0049 0.2604 -0.0237 -0.0115 0.0053 0.0659 0.1879 -0.1353 0.0035 -0.0202 0.5745 -0.1893 0.0001 -0.0675 -0.0220 -0.0013 0.3927 -0.5575 0.0440 -0.0249 -0.0432 -0.0142 -0.0396 -0.1460 0.0828 -0.0522 159. (0.00036) RY*( 6) C 6 s( 0.38%)p 2.87( 1.08%)d99.99( 98.54%) -0.0000 -0.0006 0.0585 0.0120 0.0140 0.0019 -0.0178 -0.0328 -0.0062 -0.0015 0.0150 -0.0097 0.0306 -0.0053 0.0795 -0.0349 -0.0236 -0.0195 0.0169 -0.3281 -0.1012 -0.7216 -0.5857 0.0536 -0.0048 -0.0023 0.0169 160. (0.00018) RY*( 7) C 6 s( 42.28%)p 0.46( 19.56%)d 0.90( 38.16%) -0.0000 -0.0076 0.5492 0.3368 -0.0872 0.0137 -0.1934 -0.2564 -0.2749 -0.0078 0.0661 0.0184 0.1053 0.0005 -0.0045 0.0291 -0.0058 -0.0540 0.1687 -0.0104 0.0421 0.0612 0.0546 0.3273 -0.3988 -0.2557 0.1004 161. (0.00014) RY*( 8) C 6 s( 52.79%)p 0.05( 2.45%)d 0.85( 44.76%) 0.0000 -0.0067 -0.2634 0.6766 0.0265 -0.0191 0.0519 0.0367 -0.0638 0.0115 0.0140 0.0465 -0.0054 -0.0021 0.0972 -0.0420 0.0480 0.1507 0.0885 0.0782 -0.0752 -0.0123 -0.0712 -0.5735 -0.1470 -0.2200 -0.0330 162. (0.00009) RY*( 9) C 6 s( 8.69%)p 1.96( 17.04%)d 8.54( 74.27%) 163. (0.00007) RY*(10) C 6 s( 1.35%)p25.95( 34.93%)d47.34( 63.72%) 164. (0.00005) RY*(11) C 6 s( 2.50%)p26.09( 65.22%)d12.91( 32.28%) 165. (0.00002) RY*(12) C 6 s( 2.97%)p13.82( 41.10%)d18.81( 55.92%) 166. (0.00000) RY*(13) C 6 s( 92.85%)p 0.03( 2.73%)d 0.05( 4.42%) 167. (0.00001) RY*(14) C 6 s( 2.47%)p15.38( 38.00%)d24.08( 59.52%) 168. (0.00000) RY*(15) C 6 s( 10.26%)p 4.32( 44.31%)d 4.43( 45.43%) 169. (0.00001) RY*(16) C 6 s( 11.28%)p 7.72( 87.10%)d 0.14( 1.62%) 170. (0.00001) RY*(17) C 6 s( 20.11%)p 1.41( 28.42%)d 2.56( 51.47%) 171. (0.00000) RY*(18) C 6 s( 0.08%)p69.58( 5.53%)d99.99( 94.39%) 172. (0.00000) RY*(19) C 6 s( 0.14%)p99.99( 94.12%)d41.82( 5.74%) 173. (0.00000) RY*(20) C 6 s( 0.26%)p24.00( 6.18%)d99.99( 93.57%) 174. (0.00000) RY*(21) C 6 s( 0.19%)p99.99( 91.22%)d44.38( 8.58%) 175. (0.00000) RY*(22) C 6 s( 0.07%)p51.58( 3.74%)d99.99( 96.18%) 176. (0.00041) RY*( 1) H 7 s( 97.38%)p 0.03( 2.62%) 0.0036 0.9866 0.0205 -0.1568 0.0377 -0.0121 177. (0.00020) RY*( 2) H 7 s( 0.27%)p99.99( 99.73%) 0.0004 -0.0184 0.0489 -0.0328 -0.0023 -0.9981 178. (0.00017) RY*( 3) H 7 s( 93.34%)p 0.07( 6.66%) 0.0041 -0.0602 0.9642 -0.2349 0.0911 0.0559 179. (0.00005) RY*( 4) H 7 s( 0.30%)p99.99( 99.70%) 180. (0.00004) RY*( 5) H 7 s( 8.75%)p10.43( 91.25%) 181. (0.00043) RY*( 1) H 8 s( 97.58%)p 0.02( 2.42%) 0.0035 0.9876 0.0176 -0.1249 -0.0916 0.0160 182. (0.00020) RY*( 2) H 8 s( 0.27%)p99.99( 99.73%) 0.0001 0.0124 0.0509 -0.0202 -0.0032 -0.9984 183. (0.00017) RY*( 3) H 8 s( 92.89%)p 0.08( 7.11%) 0.0044 -0.0576 0.9620 -0.1640 -0.2038 0.0523 184. (0.00004) RY*( 4) H 8 s( 4.76%)p19.99( 95.24%) 185. (0.00004) RY*( 5) H 8 s( 4.54%)p21.01( 95.46%) 186. (0.00058) RY*( 1) H 9 s( 98.88%)p 0.01( 1.12%) -0.0026 0.9944 -0.0064 -0.0827 0.0658 -0.0063 187. (0.00022) RY*( 2) H 9 s( 13.06%)p 6.66( 86.94%) 0.0020 0.0159 0.3610 -0.0198 -0.1416 0.9214 188. (0.00016) RY*( 3) H 9 s( 76.57%)p 0.31( 23.43%) 0.0054 0.0250 0.8747 0.0322 -0.2890 -0.3869 189. (0.00004) RY*( 4) H 9 s( 10.80%)p 8.26( 89.20%) 190. (0.00005) RY*( 5) H 9 s( 0.74%)p99.99( 99.26%) 191. (0.01758) RY*( 1) C 10 s( 4.87%)p19.47( 94.78%)d 0.07( 0.35%) -0.0000 0.0314 0.2170 -0.0194 -0.0152 0.0080 0.1875 -0.0249 0.0248 -0.0356 -0.7640 0.0479 0.0100 -0.0452 -0.5665 0.0006 0.0323 0.0182 -0.0099 0.0519 0.0010 0.0039 0.0093 -0.0073 -0.0071 0.0126 0.0052 192. (0.00661) RY*( 2) C 10 s( 7.02%)p 9.49( 66.64%)d 3.75( 26.34%) -0.0000 0.0346 0.2284 0.1272 -0.0260 0.0348 0.7545 0.1600 -0.0430 -0.0047 0.0402 0.0127 0.0143 0.0187 0.2332 0.1015 -0.0362 -0.2749 0.0685 -0.2166 -0.0199 -0.2557 -0.0518 0.1635 -0.0559 -0.1891 0.0468 193. (0.00288) RY*( 3) C 10 s( 15.29%)p 4.11( 62.82%)d 1.43( 21.89%) -0.0000 0.0056 0.3891 -0.0376 -0.0052 -0.0082 0.3257 -0.2052 0.0515 -0.0248 0.5231 -0.0692 0.0569 0.0002 -0.4169 -0.1449 -0.0130 0.3619 0.0017 0.0832 -0.0592 0.2185 0.0050 -0.1669 -0.0105 0.0197 -0.0373 194. (0.00219) RY*( 4) C 10 s( 0.84%)p10.04( 8.44%)d99.99( 90.72%) -0.0000 0.0031 0.0442 0.0772 -0.0218 -0.0140 0.0690 -0.2218 0.0304 -0.0223 0.0380 -0.0103 0.0906 0.0224 -0.0083 0.1138 -0.0744 -0.1916 -0.0443 -0.1373 -0.0208 0.0829 -0.0370 0.2938 0.0327 0.8610 0.1110 195. (0.00199) RY*( 5) C 10 s( 29.55%)p 1.58( 46.76%)d 0.80( 23.69%) 0.0000 0.0033 0.5282 -0.1267 -0.0206 0.0131 -0.0258 -0.1989 -0.0826 0.0201 -0.2488 0.1518 -0.1002 -0.0123 0.5697 -0.0045 -0.0166 0.0553 -0.0257 0.0938 0.0442 0.2476 -0.0121 -0.3879 -0.0122 0.0987 0.0256 196. (0.00109) RY*( 6) C 10 s( 0.97%)p22.02( 21.37%)d80.03( 77.66%) -0.0000 0.0064 0.0904 0.0304 -0.0236 0.0106 0.0573 0.1396 -0.0586 -0.0135 -0.0322 -0.2629 0.0669 -0.0218 0.1483 -0.2580 0.1533 0.1557 -0.0174 0.7172 0.0681 -0.3708 -0.1210 0.1906 -0.0879 0.1740 0.0808 197. (0.00072) RY*( 7) C 10 s( 40.37%)p 1.11( 44.77%)d 0.37( 14.86%) 0.0000 -0.0239 0.6317 0.0296 0.0564 0.0304 -0.4845 0.3787 -0.0212 -0.0108 0.1481 -0.0505 0.0087 0.0024 -0.1718 0.0949 -0.0706 -0.1911 0.0142 -0.1608 -0.0825 -0.2187 -0.0980 0.1104 -0.0276 -0.0255 0.0905 198. (0.00033) RY*( 8) C 10 s( 3.05%)p 8.61( 26.25%)d23.20( 70.70%) -0.0000 0.0025 -0.0565 0.1546 -0.0579 -0.0029 0.0014 0.2130 -0.3095 -0.0100 -0.1044 0.2515 0.0283 0.0003 0.1085 0.1185 -0.1430 0.6644 0.1565 -0.1542 -0.3522 0.0084 -0.2032 0.1964 -0.0775 0.0741 0.0436 199. (0.00028) RY*( 9) C 10 s( 31.16%)p 0.84( 26.26%)d 1.37( 42.58%) -0.0000 0.0011 -0.0444 0.5341 0.1561 0.0028 -0.1016 -0.3879 -0.0510 0.0078 -0.0598 -0.2386 0.1092 -0.0056 -0.0203 -0.1448 -0.0730 -0.0350 0.2615 -0.1636 -0.0677 -0.3082 -0.2530 -0.3864 -0.1103 -0.0060 0.0658 200. (0.00021) RY*(10) C 10 s( 5.99%)p11.84( 70.97%)d 3.84( 23.04%) -0.0000 0.0002 -0.1002 0.2214 0.0293 -0.0079 0.0486 0.1953 0.0206 -0.0036 0.1450 0.7134 -0.2799 0.0095 -0.1587 -0.1862 0.0215 -0.1838 -0.0845 0.1843 0.0622 -0.0977 -0.1241 -0.2675 -0.1161 0.1563 0.1311 201. (0.00011) RY*(11) C 10 s( 20.57%)p 1.86( 38.36%)d 2.00( 41.07%) -0.0000 0.0047 -0.1369 -0.1528 0.4044 0.0008 0.1234 0.3387 -0.1804 0.0102 0.0161 -0.2001 0.1797 -0.0035 -0.0480 0.3355 0.1830 0.0941 -0.1295 -0.0531 0.0926 -0.0045 0.1089 -0.4306 -0.1241 0.1827 0.3574 202. (0.00008) RY*(12) C 10 s( 19.39%)p 3.55( 68.87%)d 0.61( 11.74%) 203. (0.00004) RY*(13) C 10 s( 17.43%)p 3.08( 53.74%)d 1.65( 28.83%) 204. (0.00000) RY*(14) C 10 s( 5.47%)p 0.87( 4.74%)d16.43( 89.80%) 205. (0.00001) RY*(15) C 10 s( 45.44%)p 0.06( 2.77%)d 1.14( 51.79%) 206. (0.00000) RY*(16) C 10 s( 0.67%)p 2.90( 1.95%)d99.99( 97.38%) 207. (0.00001) RY*(17) C 10 s( 19.41%)p 1.90( 36.96%)d 2.25( 43.63%) 208. (0.00001) RY*(18) C 10 s( 23.39%)p 1.51( 35.22%)d 1.77( 41.39%) 209. (0.00001) RY*(19) C 10 s( 0.69%)p99.99( 89.97%)d13.47( 9.34%) 210. (0.00001) RY*(20) C 10 s( 0.43%)p 6.43( 2.74%)d99.99( 96.83%) 211. (0.00001) RY*(21) C 10 s( 0.78%)p99.99( 92.84%)d 8.20( 6.38%) 212. (0.00000) RY*(22) C 10 s( 7.37%)p 0.42( 3.07%)d12.14( 89.56%) 213. (0.00210) RY*( 1) O 11 s( 9.89%)p 8.46( 83.64%)d 0.65( 6.47%) -0.0000 0.0093 0.3144 -0.0003 -0.0015 -0.0047 0.8480 0.1214 -0.0814 0.0003 -0.2719 -0.0755 -0.0434 -0.0054 -0.0795 0.0286 -0.0847 -0.1462 0.0413 -0.1032 0.0864 -0.0471 -0.0213 -0.0459 0.0876 -0.1029 -0.0212 214. (0.00107) RY*( 2) O 11 s( 2.33%)p37.86( 88.22%)d 4.06( 9.45%) 0.0000 0.0081 0.1345 0.0717 -0.0037 0.0022 0.1687 -0.0788 0.0052 -0.0026 0.8728 -0.0766 0.0107 0.0036 -0.2800 -0.0329 -0.0117 -0.0371 0.0886 -0.0929 -0.0255 -0.0369 0.0619 -0.2500 -0.0209 -0.0625 -0.0631 215. (0.00085) RY*( 3) O 11 s( 10.32%)p 5.94( 61.29%)d 2.75( 28.39%) 0.0000 0.0114 0.3195 0.0309 0.0019 -0.0028 -0.1085 0.0085 -0.0782 0.0074 0.0935 0.0024 -0.0755 -0.0001 0.7391 -0.1735 -0.0635 -0.1283 0.0084 -0.3944 0.0995 0.0982 0.0191 -0.2736 -0.0015 0.0878 0.0963 216. (0.00034) RY*( 4) O 11 s( 4.30%)p12.13( 52.17%)d10.12( 43.53%) 0.0000 -0.0156 0.1559 -0.1357 -0.0067 0.0213 0.2231 -0.0128 0.0561 -0.0087 0.3071 0.3676 -0.0389 0.0074 0.3962 0.2827 0.0120 0.2474 -0.0773 0.2910 -0.0398 0.0779 -0.0251 0.5162 -0.0621 -0.0685 -0.0110 217. (0.00021) RY*( 5) O 11 s( 20.03%)p 1.08( 21.69%)d 2.91( 58.27%) -0.0000 -0.0040 0.4435 -0.0597 0.0088 -0.0382 -0.2999 0.1584 -0.1047 -0.0208 0.0050 -0.1906 -0.0661 -0.0303 -0.1462 -0.1027 -0.1243 -0.1099 -0.0146 -0.1922 -0.0007 -0.4419 0.1068 0.4737 -0.1171 -0.2966 0.0272 218. (0.00013) RY*( 6) O 11 s( 11.63%)p 2.46( 28.63%)d 5.14( 59.74%) 0.0000 0.0102 -0.1068 0.3225 -0.0274 0.0217 0.1002 0.1667 0.0784 -0.0159 0.0099 0.2746 -0.0007 -0.0259 0.1684 -0.2785 0.2440 0.0599 -0.1281 0.2597 -0.0590 -0.6694 0.0242 -0.2139 0.0235 -0.0499 0.0949 219. (0.00009) RY*( 7) O 11 s( 6.71%)p 5.82( 39.03%)d 8.09( 54.27%) 220. (0.00006) RY*( 8) O 11 s( 2.86%)p15.99( 45.81%)d17.92( 51.32%) 221. (0.00003) RY*( 9) O 11 s( 3.72%)p15.07( 56.00%)d10.84( 40.28%) 222. (0.00003) RY*(10) O 11 s( 8.86%)p 6.85( 60.70%)d 3.43( 30.44%) 223. (0.00001) RY*(11) O 11 s( 1.96%)p 6.09( 11.96%)d43.83( 86.07%) 224. (0.00001) RY*(12) O 11 s( 39.25%)p 1.03( 40.37%)d 0.52( 20.38%) 225. (0.00000) RY*(13) O 11 s( 99.84%)p 0.00( 0.04%)d 0.00( 0.12%) 226. (0.00000) RY*(14) O 11 s( 0.15%)p17.44( 2.67%)d99.99( 97.17%) 227. (0.00001) RY*(15) O 11 s( 72.52%)p 0.10( 7.27%)d 0.28( 20.22%) 228. (0.00000) RY*(16) O 11 s( 0.48%)p 4.62( 2.22%)d99.99( 97.30%) 229. (0.00000) RY*(17) O 11 s( 0.27%)p99.99( 96.67%)d11.43( 3.06%) 230. (0.00000) RY*(18) O 11 s( 0.03%)p86.15( 2.85%)d99.99( 97.12%) 231. (0.00000) RY*(19) O 11 s( 1.99%)p47.68( 94.89%)d 1.57( 3.12%) 232. (0.00000) RY*(20) O 11 s( 0.49%)p13.36( 6.51%)d99.99( 93.00%) 233. (0.00000) RY*(21) O 11 s( 2.30%)p39.41( 90.80%)d 2.99( 6.89%) 234. (0.00000) RY*(22) O 11 s( 0.15%)p51.57( 7.51%)d99.99( 92.35%) 235. (0.00132) RY*( 1) H 12 s( 90.17%)p 0.11( 9.83%) -0.0089 0.9495 0.0072 -0.2779 -0.0285 -0.1421 236. (0.00068) RY*( 2) H 12 s( 0.04%)p99.99( 99.96%) 0.0000 0.0050 0.0203 -0.2358 -0.7294 0.6418 237. (0.00050) RY*( 3) H 12 s( 78.12%)p 0.28( 21.88%) 0.0055 -0.0767 0.8805 -0.0227 -0.2906 -0.3658 238. (0.00027) RY*( 4) H 12 s( 24.49%)p 3.08( 75.51%) -0.0046 0.2111 0.4476 0.3570 0.4637 0.6423 239. (0.00001) RY*( 5) H 12 s( 7.22%)p12.86( 92.78%) 240. (0.00361) RY*( 1) O 13 s( 16.97%)p 4.69( 79.57%)d 0.20( 3.46%) -0.0000 0.0017 0.3994 -0.1008 -0.0010 -0.0290 0.7991 0.0348 0.0026 0.0063 0.1152 -0.0405 -0.0078 -0.0091 0.3719 -0.0397 -0.0112 0.0825 -0.0740 0.0561 -0.0387 0.0444 -0.0596 -0.0518 0.0660 0.0484 -0.0524 241. (0.00070) RY*( 2) O 13 s( 11.20%)p 6.92( 77.55%)d 1.00( 11.25%) -0.0000 0.0026 0.3265 -0.0736 0.0017 -0.0067 -0.0810 -0.0353 0.0019 0.0051 0.7341 0.0997 -0.0007 -0.0002 -0.4182 0.2053 -0.0423 -0.0892 0.0424 0.0473 -0.0560 -0.0789 0.0456 -0.2331 0.1293 0.1138 0.0712 242. (0.00043) RY*( 3) O 13 s( 65.56%)p 0.43( 27.93%)d 0.10( 6.51%) -0.0000 0.0066 0.8025 0.1075 0.0004 -0.0139 -0.4035 0.1446 -0.0548 0.0204 -0.2476 0.1111 0.0315 0.0106 0.1171 -0.0391 0.0438 0.1621 0.0254 -0.0162 0.0853 -0.0777 -0.0033 0.1243 -0.0799 0.0281 -0.0447 243. (0.00025) RY*( 4) O 13 s( 13.46%)p 2.88( 38.74%)d 3.55( 47.79%) -0.0000 0.0016 0.1507 0.3345 -0.0080 0.0124 0.2080 0.0111 0.0060 0.0040 -0.2423 -0.3881 0.1116 0.0166 -0.3440 -0.0251 0.0528 -0.4845 0.1726 0.3502 -0.0779 -0.2454 0.0527 0.1262 0.0344 -0.0018 0.0675 244. (0.00020) RY*( 5) O 13 s( 2.51%)p11.60( 29.14%)d27.20( 68.35%) 0.0000 -0.0066 0.1178 -0.1057 -0.0057 0.0392 -0.0686 -0.1254 0.1040 -0.0112 0.1652 -0.0989 -0.1363 0.0046 0.1742 -0.4127 -0.0462 -0.5433 0.0972 -0.5398 0.1180 -0.0702 -0.0292 0.0246 -0.0144 -0.2588 0.0059 245. (0.00016) RY*( 6) O 13 s( 9.87%)p 6.21( 61.30%)d 2.92( 28.83%) 0.0000 -0.0127 0.0418 0.3105 -0.0196 0.0099 0.2636 0.3216 0.0094 -0.0196 -0.1819 0.2077 -0.1363 -0.0269 -0.5366 -0.2308 -0.0532 0.1339 -0.0447 -0.3660 0.0799 0.3133 -0.0143 -0.1674 -0.0057 -0.0310 0.0249 246. (0.00013) RY*( 7) O 13 s( 10.58%)p 2.98( 31.49%)d 5.47( 57.92%) -0.0000 0.0156 -0.1443 0.2908 0.0137 0.0023 0.1015 0.2825 -0.0576 0.0416 0.3837 0.0855 0.1603 0.0285 0.0371 -0.1076 0.1605 0.2646 0.0783 -0.0551 0.1400 -0.3560 -0.0077 0.5090 -0.1066 -0.2707 0.0997 247. (0.00008) RY*( 8) O 13 s( 0.70%)p99.99( 72.31%)d38.83( 26.99%) 248. (0.00006) RY*( 9) O 13 s( 4.99%)p 7.32( 36.55%)d11.72( 58.47%) 249. (0.00003) RY*(10) O 13 s( 8.16%)p 9.51( 77.60%)d 1.75( 14.24%) 250. (0.00003) RY*(11) O 13 s( 7.35%)p 6.79( 49.91%)d 5.82( 42.74%) 251. (0.00000) RY*(12) O 13 s( 0.05%)p99.99( 99.34%)d11.35( 0.60%) 252. (0.00000) RY*(13) O 13 s( 99.86%)p 0.00( 0.09%)d 0.00( 0.06%) 253. (0.00000) RY*(14) O 13 s( 0.65%)p 2.05( 1.34%)d99.99( 98.00%) 254. (0.00000) RY*(15) O 13 s( 2.94%)p25.45( 74.72%)d 7.61( 22.34%) 255. (0.00000) RY*(16) O 13 s( 0.38%)p 2.77( 1.04%)d99.99( 98.58%) 256. (0.00000) RY*(17) O 13 s( 0.12%)p99.99( 91.53%)d68.09( 8.34%) 257. (0.00000) RY*(18) O 13 s( 0.15%)p13.69( 2.09%)d99.99( 97.75%) 258. (0.00001) RY*(19) O 13 s( 43.51%)p 0.63( 27.49%)d 0.67( 29.00%) 259. (0.00000) RY*(20) O 13 s( 0.13%)p26.35( 3.30%)d99.99( 96.58%) 260. (0.00000) RY*(21) O 13 s( 0.35%)p40.06( 13.83%)d99.99( 85.83%) 261. (0.00000) RY*(22) O 13 s( 0.52%)p 8.66( 4.48%)d99.99( 95.01%) 262. (0.01565) RY*( 1) N 14 s( 0.01%)p 1.00( 97.90%)d 0.02( 2.09%) 0.0000 0.0005 0.0085 0.0031 0.0002 0.0286 0.5871 -0.0491 -0.0108 -0.0288 -0.6141 0.0380 0.0095 -0.0377 -0.4998 -0.0019 0.0181 0.0064 0.0015 0.0766 0.0099 0.0619 0.0075 -0.1007 -0.0094 -0.0275 -0.0047 263. (0.00972) RY*( 2) N 14 s( 7.49%)p 8.37( 62.64%)d 3.99( 29.88%) -0.0000 0.0480 0.1701 0.2087 -0.0061 0.0286 0.4923 0.1833 -0.0249 0.0291 0.5516 0.1820 -0.0224 -0.0019 -0.0931 -0.0391 0.0018 0.4209 0.0549 0.1914 -0.0176 -0.2757 -0.0015 -0.0085 0.0000 -0.0598 -0.0452 264. (0.00733) RY*( 3) N 14 s( 2.93%)p 0.63( 1.85%)d32.47( 95.22%) 0.0000 -0.0058 0.1588 -0.0637 0.0029 -0.0142 0.0055 -0.0057 -0.0191 0.0140 0.0350 0.1204 -0.0099 -0.0395 -0.0056 -0.0080 0.0123 -0.4525 0.0152 0.1287 0.0109 -0.2200 -0.0104 0.0739 -0.0097 -0.8213 0.0438 265. (0.00345) RY*( 4) N 14 s( 17.91%)p 2.01( 36.08%)d 2.57( 46.00%) -0.0000 0.0364 0.4128 -0.0777 -0.0369 0.0079 0.2908 -0.1969 -0.0181 0.0009 0.4017 -0.2437 -0.0068 0.0000 -0.1185 0.0477 -0.0001 -0.4158 -0.0076 -0.2680 0.0297 0.4216 -0.0242 -0.1347 0.0080 0.1334 0.0008 266. (0.00321) RY*( 5) N 14 s( 0.36%)p20.49( 7.44%)d99.99( 92.20%) -0.0000 0.0058 0.0530 -0.0270 -0.0076 -0.0168 0.2149 -0.0543 0.0169 0.0180 -0.0741 0.0337 -0.0145 0.0089 0.0797 0.1052 0.0053 -0.0619 -0.0002 -0.4608 0.0121 -0.2719 -0.0012 0.7849 -0.0352 0.1202 -0.0020 267. (0.00218) RY*( 6) N 14 s( 0.02%)p99.99( 79.43%)d99.99( 20.55%) -0.0000 0.0053 0.0011 0.0096 -0.0067 -0.0223 0.4051 0.0063 0.0683 0.0144 -0.1800 -0.0037 -0.0570 -0.0244 0.7632 0.0681 0.0386 0.0129 0.0156 0.2745 -0.0589 0.3319 -0.0311 0.0734 0.0799 -0.0579 0.0018 268. (0.00058) RY*( 7) N 14 s( 9.82%)p 0.86( 8.47%)d 8.32( 81.71%) -0.0000 0.0198 -0.1512 0.2673 0.0592 -0.0054 -0.0101 -0.1084 -0.0876 -0.0107 0.0921 -0.1779 -0.0101 0.0017 -0.1199 0.0891 0.0495 -0.4307 0.1610 0.5880 -0.1398 -0.1304 0.0865 0.2463 -0.1606 0.3100 -0.1826 269. (0.00048) RY*( 8) N 14 s( 0.83%)p19.98( 16.54%)d99.80( 82.63%) -0.0000 0.0040 0.0258 0.0850 0.0193 -0.0036 0.1309 -0.1126 -0.0084 0.0026 -0.0964 0.1267 -0.0066 0.0039 0.2544 0.1290 -0.1697 -0.2888 0.0597 -0.2086 -0.1053 -0.5659 0.0151 -0.4618 0.2980 0.2376 -0.0760 270. (0.00022) RY*( 9) N 14 s( 70.49%)p 0.27( 19.37%)d 0.14( 10.14%) 0.0000 -0.0184 0.8330 0.1034 0.0012 0.0317 -0.2428 0.0678 0.0607 0.0330 -0.2679 0.1094 0.1596 -0.0043 0.0640 -0.1005 -0.0314 0.0823 -0.0646 0.1780 -0.0613 -0.0697 0.0847 0.0563 -0.1157 0.1546 -0.0498 271. (0.00014) RY*(10) N 14 s( 1.97%)p45.57( 89.93%)d 4.10( 8.10%) 0.0000 -0.0057 0.0378 0.1337 -0.0198 -0.0016 -0.0176 0.7305 -0.0592 0.0014 -0.0627 -0.3470 0.1756 -0.0097 -0.0389 0.4468 0.0736 -0.0697 0.0620 -0.0794 0.0791 0.0287 0.1030 -0.0117 0.2089 -0.0517 -0.0425 272. (0.00007) RY*(11) N 14 s( 24.30%)p 1.22( 29.71%)d 1.89( 45.99%) 273. (0.00005) RY*(12) N 14 s( 1.80%)p38.93( 70.08%)d15.62( 28.12%) 274. (0.00002) RY*(13) N 14 s( 3.48%)p19.29( 67.08%)d 8.47( 29.45%) 275. (0.00003) RY*(14) N 14 s( 49.07%)p 0.72( 35.14%)d 0.32( 15.79%) 276. (0.00002) RY*(15) N 14 s( 3.96%)p12.17( 48.24%)d12.06( 47.80%) 277. (0.00000) RY*(16) N 14 s( 1.83%)p 2.30( 4.20%)d51.46( 93.97%) 278. (0.00000) RY*(17) N 14 s( 0.10%)p99.99( 94.38%)d57.73( 5.52%) 279. (0.00000) RY*(18) N 14 s( 0.36%)p13.54( 4.91%)d99.99( 94.73%) 280. (0.00000) RY*(19) N 14 s( 0.18%)p99.99( 95.21%)d25.30( 4.61%) 281. (0.00000) RY*(20) N 14 s( 3.15%)p 7.40( 23.35%)d23.30( 73.49%) 282. (0.00000) RY*(21) N 14 s( 97.67%)p 0.00( 0.35%)d 0.02( 1.98%) 283. (0.00000) RY*(22) N 14 s( 2.47%)p 3.23( 7.97%)d36.32( 89.56%) 284. (0.00321) RY*( 1) O 15 s( 9.22%)p 9.60( 88.47%)d 0.25( 2.32%) 0.0000 0.0031 0.3010 -0.0397 -0.0017 -0.0135 0.4010 0.0032 0.0485 -0.0106 0.8261 -0.0025 -0.0118 0.0045 0.1848 -0.0489 -0.0453 0.0897 0.0506 -0.0345 -0.0036 -0.0239 -0.0549 0.0043 0.0551 -0.0670 -0.0158 285. (0.00193) RY*( 2) O 15 s( 1.02%)p92.29( 93.96%)d 4.93( 5.02%) 0.0000 -0.0004 0.1009 -0.0017 -0.0002 -0.0116 -0.4470 0.1075 0.0156 0.0071 0.3560 -0.0896 -0.0030 -0.0175 -0.7578 0.1329 -0.0307 0.0773 0.0483 -0.0641 -0.0473 0.0683 -0.0244 -0.0220 -0.0429 0.1324 0.1020 286. (0.00072) RY*( 3) O 15 s( 28.51%)p 1.96( 55.88%)d 0.55( 15.61%) -0.0000 0.0082 -0.3262 0.4226 0.0036 -0.0056 -0.4754 -0.1228 -0.1011 0.0181 0.2625 -0.2995 0.0166 0.0084 0.3769 0.0007 0.0789 0.2217 0.0235 -0.0694 0.0708 -0.2137 -0.0142 0.2195 -0.0459 -0.0038 0.0184 287. (0.00020) RY*( 4) O 15 s( 32.44%)p 0.77( 24.97%)d 1.31( 42.58%) 0.0000 -0.0055 0.5167 0.2386 -0.0209 0.0188 0.0454 -0.2402 0.1978 -0.0097 -0.1876 -0.2928 -0.0571 -0.0087 0.0098 0.0350 -0.1576 -0.2095 0.0785 -0.1981 0.0346 0.1533 -0.0633 0.4936 -0.1110 0.2235 -0.0440 288. (0.00017) RY*( 5) O 15 s( 23.00%)p 2.46( 56.53%)d 0.89( 20.47%) -0.0000 0.0116 0.4368 0.1977 -0.0044 -0.0422 -0.3785 0.2529 0.0894 0.0012 0.0073 0.3968 0.0261 0.0223 0.3109 0.2917 -0.0883 -0.1652 0.0634 0.2928 -0.0494 -0.1459 0.0259 -0.2147 -0.0090 0.1309 -0.0016 289. (0.00012) RY*( 6) O 15 s( 21.67%)p 1.03( 22.37%)d 2.58( 55.96%) -0.0000 0.0082 0.3587 -0.2963 0.0103 -0.0087 -0.1814 0.1980 0.0610 0.0207 -0.1639 -0.2535 -0.1237 0.0257 0.1261 -0.1451 -0.0578 0.6248 -0.1687 0.2025 -0.0105 0.1275 0.0144 0.0646 -0.0753 -0.2650 0.0562 290. (0.00009) RY*( 7) O 15 s( 7.78%)p 7.85( 61.06%)d 4.01( 31.16%) 291. (0.00006) RY*( 8) O 15 s( 3.54%)p 6.27( 22.17%)d21.00( 74.29%) 292. (0.00006) RY*( 9) O 15 s( 3.36%)p11.72( 39.38%)d17.05( 57.26%) 293. (0.00002) RY*(10) O 15 s( 6.90%)p 9.85( 67.99%)d 3.64( 25.11%) 294. (0.00001) RY*(11) O 15 s( 50.01%)p 0.61( 30.68%)d 0.39( 19.31%) 295. (0.00000) RY*(12) O 15 s( 2.52%)p35.63( 89.85%)d 3.03( 7.63%) 296. (0.00001) RY*(13) O 15 s( 1.44%)p31.93( 46.11%)d36.31( 52.45%) 297. (0.00000) RY*(14) O 15 s( 1.06%)p 1.35( 1.43%)d91.89( 97.51%) 298. (0.00000) RY*(15) O 15 s( 99.82%)p 0.00( 0.06%)d 0.00( 0.11%) 299. (0.00000) RY*(16) O 15 s( 0.65%)p 3.38( 2.21%)d99.99( 97.13%) 300. (0.00001) RY*(17) O 15 s( 1.14%)p85.41( 97.41%)d 1.27( 1.45%) 301. (0.00000) RY*(18) O 15 s( 0.33%)p 4.27( 1.43%)d99.99( 98.24%) 302. (0.00000) RY*(19) O 15 s( 5.17%)p17.25( 89.14%)d 1.10( 5.69%) 303. (0.00000) RY*(20) O 15 s( 0.12%)p11.80( 1.44%)d99.99( 98.43%) 304. (0.00000) RY*(21) O 15 s( 0.15%)p34.03( 5.06%)d99.99( 94.79%) 305. (0.00000) RY*(22) O 15 s( 0.13%)p25.61( 3.37%)d99.99( 96.49%) 306. (0.00320) RY*( 1) O 16 s( 10.48%)p 8.32( 87.15%)d 0.23( 2.37%) 0.0000 0.0031 0.3200 0.0486 -0.0014 -0.0078 0.7761 -0.0217 -0.0071 -0.0141 0.3833 0.0229 0.0627 0.0017 -0.3377 0.0367 0.0388 0.0938 0.0516 -0.0203 0.0505 0.0101 -0.0140 -0.0408 -0.0481 -0.0673 -0.0226 307. (0.00161) RY*( 2) O 16 s( 0.30%)p99.99( 94.23%)d18.55( 5.47%) 0.0000 -0.0001 -0.0373 0.0394 0.0023 -0.0029 -0.4926 0.1200 0.0027 0.0008 0.3956 -0.0003 -0.0219 -0.0046 -0.7077 0.1641 -0.0207 -0.0551 -0.0769 0.0112 -0.0184 -0.1025 -0.0593 0.0617 -0.0496 -0.1380 -0.0773 308. (0.00068) RY*( 3) O 16 s( 34.41%)p 1.41( 48.37%)d 0.50( 17.23%) 0.0000 -0.0079 0.4386 0.3894 -0.0023 -0.0159 -0.2106 0.2405 -0.0191 0.0057 0.4147 0.1464 0.1517 0.0140 0.3808 -0.1158 0.0761 -0.2553 0.0068 -0.2199 -0.0100 0.0795 0.0536 0.1807 -0.0395 0.1213 -0.0210 309. (0.00020) RY*( 4) O 16 s( 59.64%)p 0.43( 25.49%)d 0.25( 14.87%) 0.0000 0.0053 0.6559 -0.4074 -0.0152 -0.0106 -0.1441 -0.1120 -0.0350 -0.0196 -0.3510 -0.1621 0.1522 -0.0090 -0.1947 0.0132 0.0955 -0.3155 0.1305 -0.0077 0.0463 0.0587 -0.0650 -0.0849 0.0257 0.1067 -0.0542 310. (0.00016) RY*( 5) O 16 s( 0.51%)p99.99( 53.16%)d91.65( 46.33%) -0.0000 0.0145 0.0584 0.0335 0.0177 0.0053 0.1314 0.4478 0.0054 -0.0523 -0.4143 0.2195 -0.0421 -0.0137 -0.2186 -0.1971 -0.0508 0.0890 -0.0292 -0.0094 -0.0243 -0.2002 0.0369 0.6276 -0.1143 0.0728 -0.0138 311. (0.00012) RY*( 6) O 16 s( 7.96%)p 5.07( 40.36%)d 6.49( 51.68%) -0.0000 0.0069 0.2555 0.1193 0.0049 0.0128 -0.1457 -0.4264 -0.1013 -0.0126 -0.1178 0.3967 0.0400 -0.0223 -0.0024 0.1028 0.0782 0.4464 -0.1084 -0.3227 0.0444 -0.4167 0.0848 -0.0565 0.0869 -0.0728 0.0531 312. (0.00008) RY*( 7) O 16 s( 3.13%)p17.32( 54.30%)d13.58( 42.56%) 313. (0.00006) RY*( 8) O 16 s( 21.78%)p 1.01( 22.06%)d 2.58( 56.16%) 314. (0.00003) RY*( 9) O 16 s( 1.32%)p58.30( 76.92%)d16.49( 21.76%) 315. (0.00000) RY*(10) O 16 s( 1.62%)p56.70( 91.98%)d 3.94( 6.39%) 316. (0.00001) RY*(11) O 16 s( 34.05%)p 0.49( 16.76%)d 1.44( 49.19%) 317. (0.00000) RY*(12) O 16 s( 1.76%)p52.52( 92.57%)d 3.22( 5.67%) 318. (0.00001) RY*(13) O 16 s( 7.08%)p10.82( 76.58%)d 2.31( 16.34%) 319. (0.00000) RY*(14) O 16 s( 2.30%)p 0.85( 1.96%)d41.63( 95.74%) 320. (0.00001) RY*(15) O 16 s( 4.08%)p 2.41( 9.86%)d21.07( 86.06%) 321. (0.00000) RY*(16) O 16 s( 0.49%)p 2.15( 1.06%)d99.99( 98.44%) 322. (0.00000) RY*(17) O 16 s( 3.19%)p 3.58( 11.41%)d26.79( 85.40%) 323. (0.00000) RY*(18) O 16 s( 0.03%)p99.99( 3.37%)d99.99( 96.60%) 324. (0.00001) RY*(19) O 16 s( 5.33%)p16.90( 90.06%)d 0.86( 4.61%) 325. (0.00000) RY*(20) O 16 s( 0.26%)p 5.70( 1.49%)d99.99( 98.25%) 326. (0.00000) RY*(21) O 16 s( 99.86%)p 0.00( 0.05%)d 0.00( 0.09%) 327. (0.00000) RY*(22) O 16 s( 0.42%)p 4.11( 1.71%)d99.99( 97.88%) 328. (0.00086) RY*( 1) H 17 s( 99.45%)p 0.01( 0.55%) -0.0023 0.9972 -0.0015 -0.0291 -0.0631 0.0265 329. (0.00019) RY*( 2) H 17 s( 39.80%)p 1.51( 60.20%) 0.0026 0.0251 0.6304 -0.1629 0.1438 -0.7449 330. (0.00016) RY*( 3) H 17 s( 50.75%)p 0.97( 49.25%) 0.0044 -0.0059 0.7123 -0.0914 0.2104 0.6632 331. (0.00004) RY*( 4) H 17 s( 6.66%)p14.02( 93.34%) 332. (0.00004) RY*( 5) H 17 s( 3.39%)p28.46( 96.61%) 333. (0.02141) BD*( 1) C 1 - C 2 ( 51.21%) 0.7156* C 1 s( 34.42%)p 1.90( 65.44%)d 0.00( 0.14%) 0.0002 0.5866 -0.0102 -0.0029 0.0008 0.7844 -0.0158 -0.0106 0.0012 -0.1946 -0.0254 0.0041 -0.0024 0.0118 0.0016 0.0007 0.0005 -0.0133 -0.0060 -0.0016 -0.0001 -0.0006 0.0004 0.0133 0.0107 -0.0303 0.0033 ( 48.79%) -0.6985* C 2 s( 38.23%)p 1.61( 61.68%)d 0.00( 0.08%) -0.0001 0.6183 -0.0012 -0.0036 -0.0001 -0.7436 -0.0036 0.0078 -0.0002 0.2475 -0.0263 -0.0017 0.0005 0.0431 0.0006 0.0008 -0.0004 -0.0084 -0.0089 -0.0011 0.0003 -0.0011 0.0009 0.0055 0.0118 -0.0227 0.0004 334. (0.35526) BD*( 2) C 1 - C 2 ( 53.50%) 0.7314* C 1 s( 0.02%)p99.99( 99.93%)d 2.73( 0.05%) -0.0001 -0.0139 -0.0006 0.0010 0.0000 0.0032 -0.0005 0.0005 -0.0006 0.0318 -0.0015 0.0002 -0.0007 0.9990 0.0052 0.0133 0.0048 0.0009 0.0001 0.0156 0.0043 -0.0163 -0.0027 0.0006 -0.0000 -0.0003 -0.0000 ( 46.50%) -0.6819* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 -0.0030 0.0000 -0.0006 0.0001 0.0666 0.0016 -0.0002 0.0007 0.0336 -0.0021 -0.0008 -0.0005 0.9971 0.0012 0.0100 0.0045 -0.0015 0.0010 -0.0091 -0.0086 -0.0008 0.0017 0.0011 0.0005 -0.0013 0.0006 335. (0.01514) BD*( 1) C 1 - C 6 ( 49.40%) 0.7028* C 1 s( 36.20%)p 1.76( 63.69%)d 0.00( 0.11%) 0.0001 -0.6014 0.0174 -0.0024 -0.0000 0.5849 -0.0388 -0.0042 -0.0008 0.5404 0.0204 -0.0114 0.0005 -0.0274 0.0002 0.0001 0.0001 -0.0149 -0.0117 0.0005 0.0001 0.0004 0.0004 0.0077 -0.0015 0.0252 -0.0014 ( 50.60%) -0.7114* C 6 s( 35.26%)p 1.83( 64.62%)d 0.00( 0.11%) -0.0001 -0.5937 0.0099 0.0002 -0.0007 -0.5534 -0.0162 0.0118 -0.0018 -0.5812 0.0410 0.0052 0.0008 0.0088 -0.0001 -0.0002 -0.0000 -0.0173 -0.0113 0.0012 -0.0001 0.0005 0.0002 -0.0061 0.0017 0.0258 -0.0035 336. (0.01326) BD*( 1) C 1 - H 17 ( 37.93%) 0.6159* C 1 s( 29.21%)p 2.42( 70.75%)d 0.00( 0.04%) 0.0003 -0.5400 -0.0218 -0.0004 0.0007 0.2005 -0.0024 0.0037 0.0014 -0.8166 -0.0126 -0.0024 0.0040 0.0178 0.0026 0.0004 0.0002 0.0037 0.0046 0.0003 -0.0004 0.0027 -0.0006 0.0104 0.0112 0.0118 0.0025 ( 62.07%) -0.7878* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 -0.0008 -0.0026 0.0212 0.0004 337. (0.03002) BD*( 1) C 2 - C 3 ( 50.12%) 0.7079* C 2 s( 38.25%)p 1.61( 61.68%)d 0.00( 0.07%) -0.0000 0.6185 -0.0001 -0.0020 -0.0000 0.2704 -0.0113 -0.0032 -0.0003 -0.7371 -0.0104 0.0089 0.0007 0.0086 -0.0005 -0.0003 0.0008 -0.0076 -0.0093 -0.0007 0.0006 0.0010 0.0001 -0.0049 -0.0111 -0.0202 -0.0003 ( 49.88%) -0.7063* C 3 s( 35.15%)p 1.84( 64.74%)d 0.00( 0.11%) -0.0000 0.5929 -0.0052 -0.0009 0.0010 -0.1635 -0.0145 0.0017 -0.0012 0.7876 -0.0036 -0.0069 0.0006 -0.0119 0.0022 -0.0000 -0.0006 -0.0049 -0.0079 0.0005 -0.0003 0.0014 -0.0007 -0.0094 -0.0135 -0.0262 -0.0024 338. (0.10351) BD*( 1) C 2 - N 14 ( 62.78%) 0.7924* C 2 s( 23.35%)p 3.28( 76.55%)d 0.00( 0.10%) -0.0002 0.4831 -0.0050 0.0092 0.0003 0.6069 0.0006 -0.0001 -0.0040 0.6273 -0.0020 0.0016 -0.0032 -0.0603 0.0012 -0.0008 -0.0002 0.0211 0.0175 -0.0030 -0.0018 -0.0060 -0.0018 -0.0008 -0.0005 -0.0126 -0.0074 ( 37.22%) -0.6100* N 14 s( 35.51%)p 1.81( 64.43%)d 0.00( 0.06%) 0.0001 0.5945 0.0408 0.0008 0.0007 -0.5403 -0.0186 0.0114 -0.0005 -0.5861 -0.0200 0.0141 -0.0001 0.0882 0.0007 -0.0022 -0.0002 0.0216 0.0009 0.0027 -0.0001 -0.0080 -0.0002 -0.0006 -0.0001 -0.0097 -0.0007 339. (0.01983) BD*( 1) C 3 - C 4 ( 48.28%) 0.6948* C 3 s( 35.22%)p 1.84( 64.69%)d 0.00( 0.09%) 0.0002 -0.5934 0.0067 -0.0000 0.0001 0.5711 0.0072 -0.0044 0.0014 0.5659 -0.0210 -0.0036 0.0006 0.0045 -0.0002 0.0008 -0.0001 -0.0047 -0.0154 -0.0006 0.0005 0.0008 0.0002 -0.0036 -0.0007 0.0240 0.0027 ( 51.72%) -0.7192* C 4 s( 34.86%)p 1.87( 65.03%)d 0.00( 0.12%) -0.0002 -0.5903 0.0075 0.0011 -0.0010 -0.5933 0.0252 0.0090 0.0002 -0.5447 -0.0150 0.0095 -0.0029 0.0233 0.0005 0.0005 0.0006 -0.0145 -0.0132 -0.0002 0.0000 0.0005 -0.0001 0.0052 -0.0018 0.0270 -0.0022 340. (0.32878) BD*( 2) C 3 - C 4 ( 48.07%) 0.6934* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0001 0.0000 -0.0014 -0.0006 0.0004 0.0196 -0.0000 -0.0002 0.0003 -0.0112 0.0049 0.0003 0.0014 -0.9995 0.0048 -0.0114 -0.0038 0.0011 0.0004 0.0069 0.0090 0.0029 0.0049 -0.0000 0.0010 -0.0066 0.0013 ( 51.93%) -0.7206* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0001 -0.0047 -0.0008 -0.0009 0.0002 -0.0124 -0.0015 -0.0015 -0.0005 -0.0243 0.0008 0.0001 0.0002 -0.9993 -0.0073 -0.0145 -0.0034 -0.0007 0.0001 -0.0042 -0.0028 -0.0199 -0.0046 0.0024 -0.0011 -0.0014 0.0009 341. (0.07087) BD*( 1) C 3 - C 10 ( 47.46%) 0.6889* C 3 s( 29.47%)p 2.39( 70.46%)d 0.00( 0.08%) 0.0000 -0.5428 -0.0067 -0.0017 0.0009 -0.8035 -0.0181 0.0020 0.0042 0.2415 0.0016 0.0002 -0.0012 -0.0186 -0.0010 -0.0005 -0.0004 0.0072 0.0077 -0.0048 -0.0002 0.0054 -0.0008 -0.0126 -0.0114 0.0173 0.0029 ( 52.54%) -0.7249* C 10 s( 37.61%)p 1.66( 62.34%)d 0.00( 0.05%) -0.0002 -0.6127 -0.0272 -0.0025 -0.0017 0.7395 0.0178 -0.0155 -0.0011 -0.2675 -0.0084 0.0053 0.0006 0.0648 -0.0027 -0.0017 0.0001 0.0099 -0.0055 0.0028 0.0033 0.0084 0.0037 -0.0123 0.0062 0.0089 -0.0059 342. (0.01490) BD*( 1) C 4 - C 5 ( 49.71%) 0.7051* C 4 s( 36.14%)p 1.76( 63.76%)d 0.00( 0.10%) -0.0000 -0.6009 0.0174 -0.0000 -0.0001 0.7739 -0.0251 -0.0087 -0.0002 -0.1911 -0.0367 0.0070 -0.0009 -0.0022 0.0009 0.0001 -0.0001 0.0135 0.0052 0.0010 -0.0000 -0.0002 0.0001 -0.0103 -0.0107 0.0247 -0.0014 ( 50.29%) -0.7091* C 5 s( 35.51%)p 1.81( 64.38%)d 0.00( 0.11%) -0.0001 -0.5958 0.0108 -0.0001 -0.0005 -0.7657 0.0062 0.0128 -0.0005 0.2350 -0.0435 0.0007 -0.0013 0.0107 0.0001 -0.0002 0.0000 0.0041 0.0068 0.0006 0.0001 -0.0000 -0.0001 -0.0182 -0.0083 0.0255 -0.0040 343. (0.01324) BD*( 1) C 4 - H 9 ( 38.42%) 0.6198* C 4 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) -0.0004 0.5369 0.0198 0.0009 -0.0009 0.2152 0.0082 -0.0014 -0.0025 -0.8150 -0.0108 -0.0033 0.0020 0.0146 0.0028 0.0009 0.0006 -0.0068 -0.0064 0.0009 -0.0006 -0.0020 0.0006 -0.0116 -0.0099 -0.0108 -0.0027 ( 61.58%) -0.7847* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0008 -0.0063 0.0199 0.0004 344. (0.01586) BD*( 1) C 5 - C 6 ( 50.05%) 0.7075* C 5 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0000 0.5971 -0.0137 -0.0011 -0.0002 -0.2292 0.0441 -0.0014 0.0019 0.7665 -0.0072 -0.0127 0.0003 0.0031 -0.0007 0.0001 -0.0001 -0.0036 -0.0067 -0.0004 0.0003 -0.0000 0.0001 -0.0182 -0.0081 -0.0255 0.0043 ( 49.95%) -0.7068* C 6 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0000 0.5981 -0.0137 -0.0012 -0.0004 0.1770 0.0350 -0.0073 0.0016 -0.7794 0.0279 0.0105 0.0005 0.0028 -0.0005 0.0001 0.0000 -0.0138 -0.0037 -0.0005 0.0002 0.0001 0.0000 -0.0119 -0.0101 -0.0255 0.0036 345. (0.30810) BD*( 2) C 5 - C 6 ( 50.36%) 0.7097* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 0.0007 0.0005 0.0000 0.0150 -0.0000 0.0005 0.0001 0.0011 -0.0001 0.0000 -0.0002 0.9995 0.0148 0.0151 0.0028 0.0003 0.0002 0.0091 -0.0017 0.0165 0.0052 0.0002 0.0000 0.0001 -0.0002 ( 49.64%) -0.7045* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0015 0.0001 -0.0004 0.0000 0.0121 0.0004 -0.0001 0.0002 0.0052 -0.0000 0.0000 0.0001 0.9995 0.0148 0.0151 0.0024 -0.0001 -0.0001 0.0157 0.0019 -0.0095 -0.0054 0.0001 -0.0000 -0.0004 -0.0000 346. (0.01344) BD*( 1) C 5 - H 8 ( 39.13%) 0.6255* C 5 s( 28.70%)p 2.48( 71.26%)d 0.00( 0.04%) -0.0004 0.5353 0.0200 0.0009 -0.0004 -0.5983 -0.0117 -0.0024 0.0011 -0.5952 -0.0123 -0.0019 0.0009 0.0101 0.0005 0.0001 0.0000 0.0163 0.0102 -0.0003 -0.0001 -0.0004 -0.0001 0.0003 -0.0001 -0.0078 -0.0037 ( 60.87%) -0.7802* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0144 0.0145 -0.0002 347. (0.01353) BD*( 1) C 6 - H 7 ( 39.08%) 0.6252* C 6 s( 28.82%)p 2.47( 71.14%)d 0.00( 0.04%) -0.0004 0.5365 0.0193 0.0012 -0.0003 -0.8122 -0.0155 -0.0029 0.0015 0.2265 0.0055 0.0001 -0.0002 0.0095 0.0000 0.0001 -0.0001 -0.0081 -0.0056 0.0000 -0.0002 -0.0001 0.0002 0.0141 0.0086 -0.0076 -0.0038 ( 60.92%) -0.7805* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0196 -0.0056 -0.0002 348. (0.10064) BD*( 1) C 10 - O 11 ( 67.98%) 0.8245* C 10 s( 27.78%)p 2.60( 72.11%)d 0.00( 0.11%) -0.0001 0.5270 -0.0078 -0.0022 -0.0010 0.5153 -0.0257 -0.0047 -0.0010 0.3575 -0.0091 -0.0087 -0.0068 0.5709 -0.0289 -0.0084 -0.0041 0.0146 -0.0053 0.0208 -0.0060 0.0177 -0.0040 -0.0009 -0.0007 0.0088 -0.0031 ( 32.02%) -0.5659* O 11 s( 33.59%)p 1.97( 66.10%)d 0.01( 0.31%) 0.0000 0.5795 -0.0077 -0.0018 -0.0001 -0.4327 0.0038 0.0009 0.0001 -0.3664 0.0056 0.0043 0.0020 -0.5825 0.0064 0.0055 0.0019 0.0177 0.0017 0.0282 0.0015 0.0414 0.0016 -0.0043 -0.0008 0.0172 0.0012 349. (0.02473) BD*( 1) C 10 - O 13 ( 65.13%) 0.8071* C 10 s( 33.58%)p 1.98( 66.32%)d 0.00( 0.10%) 0.0001 0.5788 -0.0283 -0.0023 -0.0020 0.2565 -0.0382 0.0005 -0.0022 -0.6965 0.0362 0.0022 0.0004 -0.3292 0.0324 0.0061 0.0003 -0.0134 0.0037 -0.0097 0.0038 0.0204 -0.0054 -0.0145 0.0048 -0.0062 0.0000 ( 34.87%) -0.5905* O 13 s( 40.42%)p 1.46( 59.07%)d 0.01( 0.51%) 0.0000 0.6356 -0.0147 -0.0045 -0.0001 -0.3143 0.0041 -0.0011 0.0006 0.4742 -0.0128 0.0010 -0.0012 0.5165 -0.0120 0.0001 -0.0013 -0.0299 -0.0025 -0.0274 -0.0020 0.0536 0.0034 -0.0230 -0.0020 0.0048 -0.0002 350. (0.21745) BD*( 2) C 10 - O 13 ( 69.44%) 0.8333* C 10 s( 0.88%)p99.99( 98.96%)d 0.18( 0.15%) -0.0001 -0.0933 0.0110 -0.0020 0.0018 -0.3445 -0.0059 -0.0020 -0.0043 -0.5584 -0.0317 -0.0134 -0.0090 0.7466 0.0112 0.0114 0.0094 0.0033 -0.0026 0.0175 0.0014 -0.0092 0.0001 -0.0211 -0.0041 -0.0260 -0.0006 ( 30.56%) -0.5528* O 13 s( 0.84%)p99.99( 98.74%)d 0.49( 0.41%) -0.0000 -0.0919 0.0025 0.0008 0.0001 -0.2658 0.0045 0.0012 0.0002 -0.7288 0.0078 0.0002 0.0016 0.6210 -0.0050 0.0015 -0.0016 0.0048 0.0002 -0.0227 -0.0000 0.0015 -0.0003 0.0415 0.0007 0.0431 0.0002 351. (0.01029) BD*( 1) O 11 - H 12 ( 24.84%) 0.4984* O 11 s( 21.31%)p 3.68( 78.35%)d 0.02( 0.34%) 0.0002 -0.4615 -0.0074 0.0041 0.0001 -0.8403 0.0185 -0.0052 0.0024 0.2767 0.0079 -0.0035 -0.0015 -0.0066 0.0159 -0.0025 -0.0015 0.0430 0.0016 0.0211 0.0003 -0.0158 0.0025 -0.0198 -0.0026 0.0221 0.0023 ( 75.16%) -0.8670* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0058 -0.0002 0.0166 -0.0111 -0.0064 352. (0.06901) BD*( 1) N 14 - O 15 ( 51.14%) 0.7152* N 14 s( 31.94%)p 2.13( 67.97%)d 0.00( 0.09%) 0.0001 0.5646 -0.0253 -0.0019 -0.0006 0.7373 -0.0447 0.0003 -0.0018 -0.1566 -0.0126 0.0075 -0.0006 -0.3289 0.0336 0.0034 0.0019 -0.0098 -0.0024 -0.0203 -0.0071 0.0034 0.0014 0.0172 0.0054 -0.0056 0.0011 ( 48.86%) -0.6990* O 15 s( 24.29%)p 3.10( 75.29%)d 0.02( 0.42%) 0.0000 0.4924 -0.0205 -0.0067 -0.0001 -0.6019 0.0228 0.0066 -0.0006 0.1223 -0.0125 -0.0000 0.0005 0.6120 -0.0213 -0.0024 0.0008 -0.0153 -0.0014 -0.0536 -0.0037 0.0109 0.0014 0.0302 0.0024 0.0071 0.0000 353. (0.59895) BD*( 2) N 14 - O 15 ( 59.87%) 0.7738* N 14 s( 0.29%)p99.99( 99.50%)d 0.74( 0.21%) 0.0000 -0.0528 0.0083 -0.0041 0.0004 0.3775 0.0236 0.0037 0.0022 -0.2682 -0.0141 0.0023 -0.0022 0.8828 0.0184 0.0130 0.0042 -0.0166 0.0007 0.0148 0.0024 0.0005 0.0002 0.0061 0.0006 -0.0396 0.0018 ( 40.13%) -0.6335* O 15 s( 0.58%)p99.99( 99.11%)d 0.53( 0.31%) 0.0000 -0.0760 0.0006 0.0023 0.0000 0.5921 -0.0088 0.0022 -0.0011 -0.3578 0.0082 0.0026 0.0007 0.7157 -0.0076 0.0071 -0.0010 0.0214 0.0007 -0.0122 0.0000 -0.0064 0.0001 -0.0260 -0.0001 0.0419 0.0011 354. (0.06403) BD*( 1) N 14 - O 16 ( 51.10%) 0.7148* N 14 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.10%) 0.0001 0.5657 -0.0248 -0.0011 -0.0006 -0.1346 -0.0130 0.0047 -0.0009 0.7457 -0.0508 0.0011 -0.0027 0.3176 -0.0215 -0.0044 -0.0013 -0.0110 -0.0025 -0.0013 -0.0006 0.0171 0.0063 -0.0185 -0.0065 -0.0113 -0.0009 ( 48.90%) -0.6993* O 16 s( 24.51%)p 3.06( 75.08%)d 0.02( 0.41%) 0.0000 0.4946 -0.0216 0.0061 -0.0001 0.1044 -0.0111 -0.0003 0.0005 -0.7078 0.0269 0.0087 -0.0004 -0.4875 0.0190 0.0020 -0.0004 -0.0157 -0.0013 -0.0073 -0.0011 0.0479 0.0032 -0.0384 -0.0029 -0.0073 -0.0008 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 91.1 343.9 88.9 344.0 2.2 86.7 163.4 2.2 2. BD ( 2) C 1 - C 2 91.1 343.9 178.3 265.0 88.6 175.8 203.8 87.9 3. BD ( 1) C 1 - C 6 88.9 224.7 88.0 225.5 1.2 90.6 43.7 1.1 5. BD ( 1) C 2 - C 3 89.1 285.8 89.4 289.1 3.3 90.7 102.9 3.0 6. BD ( 1) C 2 - N 14 95.7 46.8 94.0 45.9 2.0 -- -- -- 7. BD ( 1) C 3 - C 4 89.4 223.7 90.4 223.3 1.1 91.8 44.7 1.5 8. BD ( 2) C 3 - C 4 89.4 223.7 1.1 166.8 88.7 1.6 55.5 89.1 9. BD ( 1) C 3 - C 10 87.6 340.9 88.6 343.5 2.8 94.4 160.0 2.2 10. BD ( 1) C 4 - C 5 89.4 164.6 89.9 163.3 1.4 90.8 345.7 1.1 13. BD ( 2) C 5 - C 6 89.9 104.7 179.1 183.2 89.9 179.2 202.4 89.8 16. BD ( 1) C 10 - O 11 45.0 41.1 48.0 34.5 5.6 135.7 219.6 1.2 17. BD ( 1) C 10 - O 13 123.6 294.8 112.8 288.2 12.3 47.9 124.0 11.2 18. BD ( 2) C 10 - O 13 123.6 294.8 137.7 59.8 85.0 128.8 70.1 83.4 19. BD ( 1) O 11 - H 12 92.4 338.7 90.4 341.3 3.3 -- -- -- 20. BD ( 1) N 14 - O 15 125.0 346.2 112.2 346.8 12.8 44.7 169.1 10.5 21. BD ( 2) N 14 - O 15 125.0 346.2 151.7 145.3 81.9 136.4 149.3 82.8 22. BD ( 1) N 14 - O 16 62.9 102.1 67.7 101.7 4.8 124.5 277.9 8.3 35. LP ( 1) O 11 -- -- 50.8 109.6 -- -- -- -- 36. LP ( 2) O 11 -- -- 48.3 249.9 -- -- -- -- 37. LP ( 1) O 13 -- -- 123.5 295.5 -- -- -- -- 38. LP ( 2) O 13 -- -- 62.1 4.9 -- -- -- -- 40. LP ( 2) O 15 -- -- 100.6 249.7 -- -- -- -- 42. LP ( 2) O 16 -- -- 67.0 203.9 -- -- -- -- 43. LP ( 3) O 16 -- -- 40.6 322.5 -- -- -- -- 334. BD*( 2) C 1 - C 2 91.1 343.9 178.3 265.0 88.6 175.8 203.8 87.9 338. BD*( 1) C 2 - N 14 95.7 46.8 94.0 45.9 2.0 -- -- -- 340. BD*( 2) C 3 - C 4 89.4 223.7 1.1 166.8 88.7 1.6 55.5 89.1 345. BD*( 2) C 5 - C 6 89.9 104.7 179.1 183.2 89.9 179.2 202.4 89.8 348. BD*( 1) C 10 - O 11 45.0 41.1 48.0 34.5 5.6 135.7 219.6 1.2 350. BD*( 2) C 10 - O 13 123.6 294.8 137.7 59.8 85.0 128.8 70.1 83.4 353. BD*( 2) N 14 - O 15 125.0 346.2 151.7 145.3 81.9 136.4 149.3 82.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 88. RY*( 1) C 3 1.18 2.18 0.045 1. BD ( 1) C 1 - C 2 /154. RY*( 1) C 6 1.32 2.02 0.046 1. BD ( 1) C 1 - C 2 /155. RY*( 2) C 6 1.34 2.06 0.047 1. BD ( 1) C 1 - C 2 /262. RY*( 1) N 14 0.70 1.83 0.032 1. BD ( 1) C 1 - C 2 /335. BD*( 1) C 1 - C 6 2.67 1.29 0.053 1. BD ( 1) C 1 - C 2 /336. BD*( 1) C 1 - H 17 1.19 1.16 0.033 1. BD ( 1) C 1 - C 2 /337. BD*( 1) C 2 - C 3 5.28 1.28 0.073 1. BD ( 1) C 1 - C 2 /341. BD*( 1) C 3 - C 10 2.94 1.12 0.052 1. BD ( 1) C 1 - C 2 /347. BD*( 1) C 6 - H 7 2.22 1.16 0.045 1. BD ( 1) C 1 - C 2 /352. BD*( 1) N 14 - O 15 2.08 1.14 0.044 2. BD ( 2) C 1 - C 2 /267. RY*( 6) N 14 0.51 1.17 0.024 2. BD ( 2) C 1 - C 2 /340. BD*( 2) C 3 - C 4 20.40 0.30 0.070 2. BD ( 2) C 1 - C 2 /345. BD*( 2) C 5 - C 6 17.76 0.30 0.065 2. BD ( 2) C 1 - C 2 /352. BD*( 1) N 14 - O 15 0.60 0.69 0.020 2. BD ( 2) C 1 - C 2 /353. BD*( 2) N 14 - O 15 20.63 0.16 0.055 2. BD ( 2) C 1 - C 2 /354. BD*( 1) N 14 - O 16 0.75 0.70 0.022 3. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 2 2.36 1.84 0.059 3. BD ( 1) C 1 - C 6 /132. RY*( 1) C 5 1.26 1.99 0.045 3. BD ( 1) C 1 - C 6 /133. RY*( 2) C 5 1.26 2.05 0.046 3. BD ( 1) C 1 - C 6 /333. BD*( 1) C 1 - C 2 3.12 1.27 0.056 3. BD ( 1) C 1 - C 6 /336. BD*( 1) C 1 - H 17 1.24 1.14 0.034 3. BD ( 1) C 1 - C 6 /338. BD*( 1) C 2 - N 14 4.09 0.98 0.058 3. BD ( 1) C 1 - C 6 /344. BD*( 1) C 5 - C 6 2.58 1.28 0.051 3. BD ( 1) C 1 - C 6 /346. BD*( 1) C 5 - H 8 2.40 1.14 0.047 3. BD ( 1) C 1 - C 6 /347. BD*( 1) C 6 - H 7 0.89 1.14 0.028 4. BD ( 1) C 1 - H 17 / 66. RY*( 1) C 2 0.60 1.65 0.028 4. BD ( 1) C 1 - H 17 / 67. RY*( 2) C 2 0.96 1.78 0.037 4. BD ( 1) C 1 - H 17 / 73. RY*( 8) C 2 0.63 2.78 0.038 4. BD ( 1) C 1 - H 17 /154. RY*( 1) C 6 1.26 1.82 0.043 4. BD ( 1) C 1 - H 17 /333. BD*( 1) C 1 - C 2 0.73 1.08 0.025 4. BD ( 1) C 1 - H 17 /335. BD*( 1) C 1 - C 6 0.85 1.09 0.027 4. BD ( 1) C 1 - H 17 /337. BD*( 1) C 2 - C 3 4.72 1.08 0.064 4. BD ( 1) C 1 - H 17 /338. BD*( 1) C 2 - N 14 1.34 0.80 0.030 4. BD ( 1) C 1 - H 17 /344. BD*( 1) C 5 - C 6 3.52 1.09 0.055 4. BD ( 1) C 1 - H 17 /347. BD*( 1) C 6 - H 7 0.54 0.96 0.020 5. BD ( 1) C 2 - C 3 / 44. RY*( 1) C 1 1.10 2.05 0.043 5. BD ( 1) C 2 - C 3 / 45. RY*( 2) C 1 0.59 1.77 0.029 5. BD ( 1) C 2 - C 3 /110. RY*( 1) C 4 1.03 2.10 0.042 5. BD ( 1) C 2 - C 3 /111. RY*( 2) C 4 0.59 1.82 0.029 5. BD ( 1) C 2 - C 3 /262. RY*( 1) N 14 0.72 1.84 0.033 5. BD ( 1) C 2 - C 3 /333. BD*( 1) C 1 - C 2 4.68 1.28 0.069 5. BD ( 1) C 2 - C 3 /336. BD*( 1) C 1 - H 17 1.79 1.16 0.041 5. BD ( 1) C 2 - C 3 /339. BD*( 1) C 3 - C 4 3.90 1.28 0.063 5. BD ( 1) C 2 - C 3 /341. BD*( 1) C 3 - C 10 1.69 1.13 0.039 5. BD ( 1) C 2 - C 3 /343. BD*( 1) C 4 - H 9 2.09 1.16 0.044 5. BD ( 1) C 2 - C 3 /349. BD*( 1) C 10 - O 13 1.19 1.34 0.036 5. BD ( 1) C 2 - C 3 /354. BD*( 1) N 14 - O 16 1.77 1.15 0.041 6. BD ( 1) C 2 - N 14 / 44. RY*( 1) C 1 1.03 2.12 0.042 6. BD ( 1) C 2 - N 14 / 88. RY*( 1) C 3 1.10 2.25 0.044 6. BD ( 1) C 2 - N 14 /284. RY*( 1) O 15 1.59 1.58 0.045 6. BD ( 1) C 2 - N 14 /306. RY*( 1) O 16 1.62 1.58 0.045 6. BD ( 1) C 2 - N 14 /333. BD*( 1) C 1 - C 2 0.58 1.35 0.025 6. BD ( 1) C 2 - N 14 /335. BD*( 1) C 1 - C 6 1.65 1.36 0.042 6. BD ( 1) C 2 - N 14 /337. BD*( 1) C 2 - C 3 0.65 1.35 0.027 6. BD ( 1) C 2 - N 14 /339. BD*( 1) C 3 - C 4 1.62 1.35 0.042 7. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 2 1.59 1.96 0.050 7. BD ( 1) C 3 - C 4 /132. RY*( 1) C 5 1.27 1.99 0.045 7. BD ( 1) C 3 - C 4 /133. RY*( 2) C 5 1.42 2.04 0.049 7. BD ( 1) C 3 - C 4 /191. RY*( 1) C 10 0.80 1.91 0.035 7. BD ( 1) C 3 - C 4 /337. BD*( 1) C 2 - C 3 4.43 1.26 0.067 7. BD ( 1) C 3 - C 4 /338. BD*( 1) C 2 - N 14 4.69 0.98 0.062 7. BD ( 1) C 3 - C 4 /341. BD*( 1) C 3 - C 10 1.55 1.11 0.037 7. BD ( 1) C 3 - C 4 /342. BD*( 1) C 4 - C 5 2.61 1.27 0.052 7. BD ( 1) C 3 - C 4 /343. BD*( 1) C 4 - H 9 0.96 1.14 0.030 7. BD ( 1) C 3 - C 4 /346. BD*( 1) C 5 - H 8 2.15 1.14 0.044 7. BD ( 1) C 3 - C 4 /348. BD*( 1) C 10 - O 11 1.06 1.06 0.030 7. BD ( 1) C 3 - C 4 /350. BD*( 2) C 10 - O 13 1.18 0.73 0.028 8. BD ( 2) C 3 - C 4 /135. RY*( 4) C 5 0.68 0.83 0.023 8. BD ( 2) C 3 - C 4 /334. BD*( 2) C 1 - C 2 21.56 0.28 0.069 8. BD ( 2) C 3 - C 4 /345. BD*( 2) C 5 - C 6 19.45 0.29 0.067 8. BD ( 2) C 3 - C 4 /348. BD*( 1) C 10 - O 11 2.66 0.61 0.039 8. BD ( 2) C 3 - C 4 /349. BD*( 1) C 10 - O 13 1.03 0.87 0.029 8. BD ( 2) C 3 - C 4 /350. BD*( 2) C 10 - O 13 11.39 0.29 0.053 9. BD ( 1) C 3 - C 10 / 66. RY*( 1) C 2 1.34 1.79 0.044 9. BD ( 1) C 3 - C 10 / 68. RY*( 3) C 2 0.53 1.90 0.029 9. BD ( 1) C 3 - C 10 /105. RY*( 18) C 3 0.52 19.51 0.091 9. BD ( 1) C 3 - C 10 /110. RY*( 1) C 4 1.58 2.04 0.051 9. BD ( 1) C 3 - C 10 /240. RY*( 1) O 13 1.45 1.73 0.045 9. BD ( 1) C 3 - C 10 /333. BD*( 1) C 1 - C 2 2.53 1.22 0.050 9. BD ( 1) C 3 - C 10 /337. BD*( 1) C 2 - C 3 2.06 1.22 0.045 9. BD ( 1) C 3 - C 10 /339. BD*( 1) C 3 - C 4 1.78 1.22 0.042 9. BD ( 1) C 3 - C 10 /342. BD*( 1) C 4 - C 5 2.72 1.23 0.052 9. BD ( 1) C 3 - C 10 /349. BD*( 1) C 10 - O 13 1.50 1.28 0.039 9. BD ( 1) C 3 - C 10 /351. BD*( 1) O 11 - H 12 2.14 1.06 0.043 10. BD ( 1) C 4 - C 5 / 88. RY*( 1) C 3 1.17 2.16 0.045 10. BD ( 1) C 4 - C 5 / 89. RY*( 2) C 3 1.09 1.79 0.039 10. BD ( 1) C 4 - C 5 / 90. RY*( 3) C 3 0.85 1.75 0.035 10. BD ( 1) C 4 - C 5 /154. RY*( 1) C 6 1.25 2.01 0.045 10. BD ( 1) C 4 - C 5 /155. RY*( 2) C 6 1.39 2.05 0.048 10. BD ( 1) C 4 - C 5 /339. BD*( 1) C 3 - C 4 3.00 1.26 0.055 10. BD ( 1) C 4 - C 5 /341. BD*( 1) C 3 - C 10 2.67 1.11 0.049 10. BD ( 1) C 4 - C 5 /343. BD*( 1) C 4 - H 9 1.09 1.14 0.032 10. BD ( 1) C 4 - C 5 /344. BD*( 1) C 5 - C 6 2.60 1.27 0.051 10. BD ( 1) C 4 - C 5 /346. BD*( 1) C 5 - H 8 0.93 1.14 0.029 10. BD ( 1) C 4 - C 5 /347. BD*( 1) C 6 - H 7 2.45 1.14 0.047 11. BD ( 1) C 4 - H 9 / 88. RY*( 1) C 3 1.44 1.97 0.048 11. BD ( 1) C 4 - H 9 /132. RY*( 1) C 5 1.32 1.80 0.044 11. BD ( 1) C 4 - H 9 /337. BD*( 1) C 2 - C 3 4.38 1.07 0.061 11. BD ( 1) C 4 - H 9 /339. BD*( 1) C 3 - C 4 0.70 1.07 0.025 11. BD ( 1) C 4 - H 9 /342. BD*( 1) C 4 - C 5 0.71 1.09 0.025 11. BD ( 1) C 4 - H 9 /344. BD*( 1) C 5 - C 6 3.68 1.08 0.057 11. BD ( 1) C 4 - H 9 /346. BD*( 1) C 5 - H 8 0.55 0.95 0.020 12. BD ( 1) C 5 - C 6 / 44. RY*( 1) C 1 0.94 2.03 0.039 12. BD ( 1) C 5 - C 6 / 45. RY*( 2) C 1 1.86 1.76 0.051 12. BD ( 1) C 5 - C 6 /110. RY*( 1) C 4 1.14 2.08 0.044 12. BD ( 1) C 5 - C 6 /111. RY*( 2) C 4 1.67 1.80 0.049 12. BD ( 1) C 5 - C 6 /335. BD*( 1) C 1 - C 6 2.59 1.27 0.051 12. BD ( 1) C 5 - C 6 /336. BD*( 1) C 1 - H 17 2.56 1.14 0.048 12. BD ( 1) C 5 - C 6 /342. BD*( 1) C 4 - C 5 2.62 1.28 0.052 12. BD ( 1) C 5 - C 6 /343. BD*( 1) C 4 - H 9 2.48 1.14 0.048 12. BD ( 1) C 5 - C 6 /346. BD*( 1) C 5 - H 8 0.96 1.14 0.030 12. BD ( 1) C 5 - C 6 /347. BD*( 1) C 6 - H 7 1.00 1.14 0.030 13. BD ( 2) C 5 - C 6 / 46. RY*( 3) C 1 0.51 0.84 0.020 13. BD ( 2) C 5 - C 6 /334. BD*( 2) C 1 - C 2 22.31 0.28 0.070 13. BD ( 2) C 5 - C 6 /340. BD*( 2) C 3 - C 4 20.62 0.28 0.069 14. BD ( 1) C 5 - H 8 /110. RY*( 1) C 4 1.38 1.90 0.046 14. BD ( 1) C 5 - H 8 /114. RY*( 5) C 4 0.57 2.73 0.035 14. BD ( 1) C 5 - H 8 /154. RY*( 1) C 6 1.49 1.82 0.047 14. BD ( 1) C 5 - H 8 /335. BD*( 1) C 1 - C 6 3.76 1.09 0.057 14. BD ( 1) C 5 - H 8 /339. BD*( 1) C 3 - C 4 3.95 1.08 0.058 14. BD ( 1) C 5 - H 8 /342. BD*( 1) C 4 - C 5 0.61 1.09 0.023 14. BD ( 1) C 5 - H 8 /344. BD*( 1) C 5 - C 6 0.59 1.09 0.023 14. BD ( 1) C 5 - H 8 /347. BD*( 1) C 6 - H 7 0.51 0.95 0.020 15. BD ( 1) C 6 - H 7 / 44. RY*( 1) C 1 1.59 1.84 0.048 15. BD ( 1) C 6 - H 7 / 48. RY*( 5) C 1 0.53 2.40 0.032 15. BD ( 1) C 6 - H 7 /132. RY*( 1) C 5 1.47 1.80 0.046 15. BD ( 1) C 6 - H 7 /333. BD*( 1) C 1 - C 2 3.77 1.08 0.057 15. BD ( 1) C 6 - H 7 /335. BD*( 1) C 1 - C 6 0.59 1.09 0.023 15. BD ( 1) C 6 - H 7 /342. BD*( 1) C 4 - C 5 3.71 1.09 0.057 15. BD ( 1) C 6 - H 7 /344. BD*( 1) C 5 - C 6 0.62 1.09 0.023 15. BD ( 1) C 6 - H 7 /346. BD*( 1) C 5 - H 8 0.50 0.96 0.020 16. BD ( 1) C 10 - O 11 / 89. RY*( 2) C 3 0.93 2.01 0.039 16. BD ( 1) C 10 - O 11 /339. BD*( 1) C 3 - C 4 0.95 1.49 0.034 16. BD ( 1) C 10 - O 11 /340. BD*( 2) C 3 - C 4 0.56 0.96 0.023 16. BD ( 1) C 10 - O 11 /349. BD*( 1) C 10 - O 13 0.58 1.55 0.027 17. BD ( 1) C 10 - O 13 / 89. RY*( 2) C 3 1.18 2.15 0.045 17. BD ( 1) C 10 - O 13 /191. RY*( 1) C 10 1.50 2.28 0.052 17. BD ( 1) C 10 - O 13 /337. BD*( 1) C 2 - C 3 1.06 1.63 0.037 17. BD ( 1) C 10 - O 13 /341. BD*( 1) C 3 - C 10 1.99 1.48 0.049 18. BD ( 2) C 10 - O 13 /337. BD*( 1) C 2 - C 3 0.53 0.95 0.020 18. BD ( 2) C 10 - O 13 /339. BD*( 1) C 3 - C 4 0.61 0.95 0.022 18. BD ( 2) C 10 - O 13 /340. BD*( 2) C 3 - C 4 1.91 0.42 0.028 18. BD ( 2) C 10 - O 13 /350. BD*( 2) C 10 - O 13 0.74 0.42 0.017 19. BD ( 1) O 11 - H 12 /191. RY*( 1) C 10 1.05 1.95 0.040 19. BD ( 1) O 11 - H 12 /341. BD*( 1) C 3 - C 10 3.94 1.14 0.061 19. BD ( 1) O 11 - H 12 /349. BD*( 1) C 10 - O 13 0.94 1.35 0.032 20. BD ( 1) N 14 - O 15 / 67. RY*( 2) C 2 1.40 2.32 0.051 20. BD ( 1) N 14 - O 15 /262. RY*( 1) N 14 0.69 2.18 0.035 20. BD ( 1) N 14 - O 15 /333. BD*( 1) C 1 - C 2 0.70 1.63 0.030 20. BD ( 1) N 14 - O 15 /338. BD*( 1) C 2 - N 14 0.74 1.34 0.029 21. BD ( 2) N 14 - O 15 / 43. LP ( 3) O 16 11.69 0.19 0.078 21. BD ( 2) N 14 - O 15 /307. RY*( 2) O 16 1.12 1.38 0.035 21. BD ( 2) N 14 - O 15 /334. BD*( 2) C 1 - C 2 3.08 0.48 0.038 21. BD ( 2) N 14 - O 15 /353. BD*( 2) N 14 - O 15 6.74 0.35 0.051 22. BD ( 1) N 14 - O 16 / 43. LP ( 3) O 16 1.70 0.81 0.062 22. BD ( 1) N 14 - O 16 / 66. RY*( 1) C 2 1.20 2.21 0.046 22. BD ( 1) N 14 - O 16 / 67. RY*( 2) C 2 0.57 2.33 0.033 22. BD ( 1) N 14 - O 16 /262. RY*( 1) N 14 0.71 2.19 0.035 22. BD ( 1) N 14 - O 16 /337. BD*( 1) C 2 - C 3 0.63 1.63 0.029 22. BD ( 1) N 14 - O 16 /338. BD*( 1) C 2 - N 14 0.77 1.35 0.029 23. CR ( 1) C 1 / 67. RY*( 2) C 2 1.81 11.29 0.128 23. CR ( 1) C 1 /155. RY*( 2) C 6 1.44 11.38 0.114 23. CR ( 1) C 1 /337. BD*( 1) C 2 - C 3 1.10 10.60 0.097 23. CR ( 1) C 1 /344. BD*( 1) C 5 - C 6 0.70 10.61 0.077 24. CR ( 1) C 2 / 45. RY*( 2) C 1 1.51 11.14 0.116 24. CR ( 1) C 2 / 89. RY*( 2) C 3 1.17 11.17 0.102 24. CR ( 1) C 2 /263. RY*( 2) N 14 0.67 11.36 0.078 24. CR ( 1) C 2 /333. BD*( 1) C 1 - C 2 0.81 10.65 0.083 24. CR ( 1) C 2 /335. BD*( 1) C 1 - C 6 0.61 10.66 0.072 24. CR ( 1) C 2 /337. BD*( 1) C 2 - C 3 0.69 10.65 0.077 24. CR ( 1) C 2 /338. BD*( 1) C 2 - N 14 0.99 10.37 0.093 24. CR ( 1) C 2 /339. BD*( 1) C 3 - C 4 0.62 10.65 0.073 24. CR ( 1) C 2 /341. BD*( 1) C 3 - C 10 0.80 10.50 0.083 25. CR ( 1) C 3 / 66. RY*( 1) C 2 1.37 11.19 0.111 25. CR ( 1) C 3 /111. RY*( 2) C 4 1.33 11.15 0.109 25. CR ( 1) C 3 /192. RY*( 2) C 10 0.77 11.72 0.085 25. CR ( 1) C 3 /197. RY*( 7) C 10 0.82 11.57 0.087 25. CR ( 1) C 3 /333. BD*( 1) C 1 - C 2 0.86 10.62 0.086 25. CR ( 1) C 3 /338. BD*( 1) C 2 - N 14 0.68 10.33 0.077 25. CR ( 1) C 3 /339. BD*( 1) C 3 - C 4 0.69 10.62 0.077 25. CR ( 1) C 3 /342. BD*( 1) C 4 - C 5 0.68 10.63 0.076 26. CR ( 1) C 4 / 88. RY*( 1) C 3 0.63 11.49 0.076 26. CR ( 1) C 4 / 89. RY*( 2) C 3 0.59 11.12 0.073 26. CR ( 1) C 4 / 90. RY*( 3) C 3 0.80 11.09 0.084 26. CR ( 1) C 4 /133. RY*( 2) C 5 1.50 11.38 0.117 26. CR ( 1) C 4 /337. BD*( 1) C 2 - C 3 0.86 10.59 0.086 26. CR ( 1) C 4 /341. BD*( 1) C 3 - C 10 0.56 10.44 0.070 26. CR ( 1) C 4 /344. BD*( 1) C 5 - C 6 0.71 10.61 0.078 27. CR ( 1) C 5 /111. RY*( 2) C 4 1.46 11.13 0.114 27. CR ( 1) C 5 /155. RY*( 2) C 6 1.55 11.38 0.118 27. CR ( 1) C 5 /335. BD*( 1) C 1 - C 6 0.68 10.61 0.076 27. CR ( 1) C 5 /339. BD*( 1) C 3 - C 4 0.75 10.60 0.080 28. CR ( 1) C 6 / 45. RY*( 2) C 1 1.22 11.09 0.104 28. CR ( 1) C 6 /133. RY*( 2) C 5 1.50 11.38 0.117 28. CR ( 1) C 6 /333. BD*( 1) C 1 - C 2 0.71 10.60 0.078 28. CR ( 1) C 6 /342. BD*( 1) C 4 - C 5 0.68 10.61 0.076 29. CR ( 1) C 10 / 88. RY*( 1) C 3 1.08 11.64 0.100 29. CR ( 1) C 10 /337. BD*( 1) C 2 - C 3 0.65 10.74 0.075 30. CR ( 1) O 11 /191. RY*( 1) C 10 1.09 20.16 0.133 30. CR ( 1) O 11 /192. RY*( 2) C 10 1.34 20.60 0.149 30. CR ( 1) O 11 /195. RY*( 5) C 10 0.55 20.46 0.094 31. CR ( 1) O 13 /191. RY*( 1) C 10 6.53 20.04 0.324 31. CR ( 1) O 13 /341. BD*( 1) C 3 - C 10 0.82 19.24 0.114 32. CR ( 1) N 14 / 66. RY*( 1) C 2 0.91 15.52 0.106 33. CR ( 1) O 15 /262. RY*( 1) N 14 2.89 20.04 0.216 33. CR ( 1) O 15 /263. RY*( 2) N 14 0.69 20.19 0.106 33. CR ( 1) O 15 /338. BD*( 1) C 2 - N 14 0.96 19.21 0.124 33. CR ( 1) O 15 /354. BD*( 1) N 14 - O 16 0.79 19.36 0.112 34. CR ( 1) O 16 /262. RY*( 1) N 14 2.78 20.04 0.212 34. CR ( 1) O 16 /263. RY*( 2) N 14 0.74 20.19 0.109 34. CR ( 1) O 16 /338. BD*( 1) C 2 - N 14 0.98 19.20 0.126 34. CR ( 1) O 16 /352. BD*( 1) N 14 - O 15 0.70 19.35 0.106 35. LP ( 1) O 11 /191. RY*( 1) C 10 2.80 1.83 0.064 35. LP ( 1) O 11 /192. RY*( 2) C 10 0.75 2.28 0.037 35. LP ( 1) O 11 /195. RY*( 5) C 10 1.51 2.13 0.051 35. LP ( 1) O 11 /237. RY*( 3) H 12 0.71 2.18 0.035 35. LP ( 1) O 11 /349. BD*( 1) C 10 - O 13 7.36 1.23 0.085 36. LP ( 2) O 11 /194. RY*( 4) C 10 1.19 2.93 0.055 36. LP ( 2) O 11 /236. RY*( 2) H 12 1.01 2.24 0.045 36. LP ( 2) O 11 /349. BD*( 1) C 10 - O 13 0.69 0.94 0.024 36. LP ( 2) O 11 /350. BD*( 2) C 10 - O 13 43.60 0.36 0.112 37. LP ( 1) O 13 /191. RY*( 1) C 10 16.70 1.90 0.159 37. LP ( 1) O 13 /192. RY*( 2) C 10 0.51 2.35 0.031 37. LP ( 1) O 13 /242. RY*( 3) O 13 0.50 2.03 0.029 37. LP ( 1) O 13 /341. BD*( 1) C 3 - C 10 2.24 1.09 0.045 37. LP ( 1) O 13 /348. BD*( 1) C 10 - O 11 1.53 1.04 0.036 38. LP ( 2) O 13 /192. RY*( 2) C 10 1.80 1.91 0.054 38. LP ( 2) O 13 /193. RY*( 3) C 10 0.74 1.60 0.032 38. LP ( 2) O 13 /341. BD*( 1) C 3 - C 10 19.38 0.66 0.103 38. LP ( 2) O 13 /348. BD*( 1) C 10 - O 11 35.33 0.61 0.133 39. LP ( 1) O 15 /262. RY*( 1) N 14 6.23 1.90 0.097 39. LP ( 1) O 15 /263. RY*( 2) N 14 0.73 2.06 0.035 39. LP ( 1) O 15 /265. RY*( 4) N 14 1.32 2.59 0.052 39. LP ( 1) O 15 /266. RY*( 5) N 14 0.96 3.14 0.049 39. LP ( 1) O 15 /338. BD*( 1) C 2 - N 14 4.27 1.07 0.062 39. LP ( 1) O 15 /354. BD*( 1) N 14 - O 16 2.53 1.22 0.050 40. LP ( 2) O 15 / 43. LP ( 3) O 16 1.02 0.02 0.006 40. LP ( 2) O 15 /262. RY*( 1) N 14 0.66 1.40 0.028 40. LP ( 2) O 15 /263. RY*( 2) N 14 1.69 1.55 0.047 40. LP ( 2) O 15 /265. RY*( 4) N 14 0.97 2.08 0.041 40. LP ( 2) O 15 /334. BD*( 2) C 1 - C 2 0.52 0.30 0.012 40. LP ( 2) O 15 /338. BD*( 1) C 2 - N 14 12.36 0.56 0.074 40. LP ( 2) O 15 /350. BD*( 2) C 10 - O 13 1.16 0.31 0.017 40. LP ( 2) O 15 /354. BD*( 1) N 14 - O 16 21.09 0.71 0.110 41. LP ( 1) O 16 / 43. LP ( 3) O 16 0.53 0.52 0.027 41. LP ( 1) O 16 /262. RY*( 1) N 14 6.09 1.90 0.096 41. LP ( 1) O 16 /263. RY*( 2) N 14 0.81 2.06 0.037 41. LP ( 1) O 16 /265. RY*( 4) N 14 1.83 2.59 0.062 41. LP ( 1) O 16 /338. BD*( 1) C 2 - N 14 4.25 1.07 0.061 41. LP ( 1) O 16 /352. BD*( 1) N 14 - O 15 2.51 1.21 0.050 42. LP ( 2) O 16 /262. RY*( 1) N 14 0.72 1.40 0.029 42. LP ( 2) O 16 /263. RY*( 2) N 14 1.76 1.55 0.048 42. LP ( 2) O 16 /265. RY*( 4) N 14 0.56 2.08 0.031 42. LP ( 2) O 16 /266. RY*( 5) N 14 0.72 2.63 0.040 42. LP ( 2) O 16 /337. BD*( 1) C 2 - C 3 0.54 0.84 0.019 42. LP ( 2) O 16 /338. BD*( 1) C 2 - N 14 12.73 0.56 0.075 42. LP ( 2) O 16 /352. BD*( 1) N 14 - O 15 20.63 0.70 0.108 42. LP ( 2) O 16 /353. BD*( 2) N 14 - O 15 2.10 0.17 0.020 43. LP ( 3) O 16 /264. RY*( 3) N 14 2.75 2.10 0.080 43. LP ( 3) O 16 /307. RY*( 2) O 16 0.72 1.19 0.031 43. LP ( 3) O 16 /353. BD*( 2) N 14 - O 15 156.88 0.16 0.141 43. LP ( 3) O 16 /354. BD*( 1) N 14 - O 16 3.86 0.70 0.053 334. BD*( 2) C 1 - C 2 / 46. RY*( 3) C 1 2.30 0.57 0.076 338. BD*( 1) C 2 - N 14 /270. RY*( 9) N 14 0.99 1.25 0.138 338. BD*( 1) C 2 - N 14 /335. BD*( 1) C 1 - C 6 1.08 0.29 0.065 338. BD*( 1) C 2 - N 14 /336. BD*( 1) C 1 - H 17 1.62 0.16 0.059 338. BD*( 1) C 2 - N 14 /339. BD*( 1) C 3 - C 4 1.09 0.28 0.063 338. BD*( 1) C 2 - N 14 /341. BD*( 1) C 3 - C 10 3.01 0.13 0.059 340. BD*( 2) C 3 - C 4 /348. BD*( 1) C 10 - O 11 1.34 0.33 0.040 340. BD*( 2) C 3 - C 4 /349. BD*( 1) C 10 - O 13 0.52 0.59 0.037 345. BD*( 2) C 5 - C 6 /135. RY*( 4) C 5 2.05 0.54 0.076 345. BD*( 2) C 5 - C 6 /157. RY*( 4) C 6 1.11 0.76 0.066 345. BD*( 2) C 5 - C 6 /174. RY*( 21) C 6 0.59 0.40 0.035 348. BD*( 1) C 10 - O 11 /192. RY*( 2) C 10 0.62 1.30 0.110 348. BD*( 1) C 10 - O 11 /199. RY*( 9) C 10 0.57 1.36 0.111 348. BD*( 1) C 10 - O 11 /202. RY*( 12) C 10 0.54 1.09 0.096 348. BD*( 1) C 10 - O 11 /216. RY*( 4) O 11 0.93 0.75 0.105 348. BD*( 1) C 10 - O 11 /351. BD*( 1) O 11 - H 12 1.33 0.04 0.028 350. BD*( 2) C 10 - O 13 /194. RY*( 4) C 10 0.74 2.57 0.118 350. BD*( 2) C 10 - O 13 /349. BD*( 1) C 10 - O 13 2.12 0.59 0.091 353. BD*( 2) N 14 - O 15 /264. RY*( 3) N 14 2.68 1.94 0.117 353. BD*( 2) N 14 - O 15 /285. RY*( 2) O 15 2.39 1.06 0.082 353. BD*( 2) N 14 - O 15 /304. RY*( 21) O 15 0.63 2.04 0.058 353. BD*( 2) N 14 - O 15 /307. RY*( 2) O 16 1.10 1.03 0.055 353. BD*( 2) N 14 - O 15 /334. BD*( 2) C 1 - C 2 12.35 0.13 0.052 353. BD*( 2) N 14 - O 15 /352. BD*( 1) N 14 - O 15 5.76 0.53 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H5NO4) 1. BD ( 1) C 1 - C 2 1.97168 -0.75409 337(g),341(v),335(g),347(v) 352(v),155(v),154(v),336(g) 88(v),262(v) 2. BD ( 2) C 1 - C 2 1.65452 -0.30213 43(r),353(v),340(v),345(v) 354(v),352(v),267(v) 3. BD ( 1) C 1 - C 6 1.97514 -0.73983 338(v),333(g),344(g),346(v) 66(v),133(v),132(v),336(g) 347(g) 4. BD ( 1) C 1 - H 17 1.97459 -0.55358 337(v),344(v),338(v),154(v) 67(v),335(g),333(g),73(v) 66(v),347(v) 5. BD ( 1) C 2 - C 3 1.96862 -0.75750 333(g),339(g),343(v),336(v) 354(v),341(g),349(v),44(v) 110(v),262(v),111(v),45(v) 6. BD ( 1) C 2 - N 14 1.98710 -0.82632 335(v),306(v),339(v),284(v) 88(v),44(v),337(g),333(g) 7. BD ( 1) C 3 - C 4 1.96601 -0.73690 338(v),337(g),342(g),346(v) 67(v),341(g),133(v),350(v) 132(v),348(v),343(g),191(v) 8. BD ( 2) C 3 - C 4 1.64202 -0.29098 334(v),345(v),350(v),348(v) 349(v),135(v) 9. BD ( 1) C 3 - C 10 1.97107 -0.69378 342(v),333(v),351(v),337(g) 339(g),110(v),349(g),240(v) 66(v),68(v),105(g) 10. BD ( 1) C 4 - C 5 1.97860 -0.73855 339(g),341(v),344(g),347(v) 155(v),154(v),88(v),89(v) 343(g),346(g),90(v) 11. BD ( 1) C 4 - H 9 1.97711 -0.54816 337(v),344(v),88(v),132(v) 342(g),339(g),346(v),341(v) 12. BD ( 1) C 5 - C 6 1.97960 -0.73834 342(g),335(g),336(v),343(v) 45(v),111(v),110(v),347(g) 346(g),44(v) 13. BD ( 2) C 5 - C 6 1.63409 -0.28829 334(v),340(v),46(v) 14. BD ( 1) C 5 - H 8 1.97878 -0.55122 339(v),335(v),154(v),110(v) 342(g),344(g),114(v),347(v) 15. BD ( 1) C 6 - H 7 1.97889 -0.55220 333(v),342(v),44(v),132(v) 344(g),335(g),48(v),346(v) 16. BD ( 1) C 10 - O 11 1.99452 -0.96367 339(v),89(v),340(v),349(g) 17. BD ( 1) C 10 - O 13 1.99518 -1.10525 341(g),191(g),89(v),337(v) 18. BD ( 2) C 10 - O 13 1.98772 -0.42675 340(v),350(g),339(v),337(v) 19. BD ( 1) O 11 - H 12 1.98523 -0.77268 341(v),191(v),349(v) 20. BD ( 1) N 14 - O 15 1.99531 -1.10003 67(v),43(v),338(g),333(v) 262(g) 21. BD ( 2) N 14 - O 15 1.98528 -0.48916 43(v),353(g),334(v),307(v) 22. BD ( 1) N 14 - O 16 1.99441 -1.10687 43(g),66(v),338(g),262(g) 337(v),67(v) 23. CR ( 1) C 1 1.99903 -10.07209 67(v),155(v),337(v),344(v) 338(v) 24. CR ( 1) C 2 1.99868 -10.12630 45(v),89(v),338(g),341(v) 333(g),337(g),263(v),339(v) 335(v) 25. CR ( 1) C 3 1.99877 -10.09111 66(v),111(v),333(v),197(v) 192(v),338(v),339(g),342(v) 26. CR ( 1) C 4 1.99908 -10.07046 133(v),337(v),90(v),344(v) 88(v),89(v),341(v) 27. CR ( 1) C 5 1.99915 -10.07027 155(v),111(v),339(v),335(v) 28. CR ( 1) C 6 1.99916 -10.07128 133(v),45(v),333(v),342(v) 29. CR ( 1) C 10 1.99933 -10.21784 88(v),337(v) 30. CR ( 1) O 11 1.99974 -18.97958 192(v),191(v),195(v) 31. CR ( 1) O 13 1.99973 -18.86618 191(v),341(v),348(v) 32. CR ( 1) N 14 1.99943 -14.42236 66(v) 33. CR ( 1) O 15 1.99979 -18.96238 262(v),338(v),354(v),263(v) 34. CR ( 1) O 16 1.99979 -18.96193 262(v),338(v),263(v),352(v) 43(g) 35. LP ( 1) O 11 1.97738 -0.65095 349(v),191(v),195(v),192(v) 237(v),350(v) 36. LP ( 2) O 11 1.81972 -0.36119 350(v),194(v),236(v),349(v) 37. LP ( 1) O 13 1.97936 -0.72221 191(v),341(v),348(v),192(v) 242(g) 38. LP ( 2) O 13 1.84410 -0.29045 348(v),341(v),192(v),193(v) 39. LP ( 1) O 15 1.98051 -0.82446 262(v),338(v),354(v),265(v) 266(v),263(v) 40. LP ( 2) O 15 1.89409 -0.31664 354(v),338(v),43(r),263(v) 350(r),265(v),262(v),334(r) 41. LP ( 1) O 16 1.98126 -0.82427 262(v),338(v),352(v),265(v) 43(g),263(v) 42. LP ( 2) O 16 1.89799 -0.31520 352(v),338(v),353(v),263(v) 266(v),262(v),265(v),337(r) 43. LP ( 3) O 16 1.43696 -0.30096 353(v),354(g),264(v),307(g) 44. RY*( 1) C 1 0.00649 1.29060 45. RY*( 2) C 1 0.00288 1.01707 46. RY*( 3) C 1 0.00113 0.55405 47. RY*( 4) C 1 0.00097 1.86039 48. RY*( 5) C 1 0.00055 1.85189 49. RY*( 6) C 1 0.00042 2.35286 50. RY*( 7) C 1 0.00035 1.76308 51. RY*( 8) C 1 0.00020 1.77538 52. RY*( 9) C 1 0.00016 2.04721 53. RY*( 10) C 1 0.00008 2.31452 54. RY*( 11) C 1 0.00009 1.86992 55. RY*( 12) C 1 0.00006 1.13412 56. RY*( 13) C 1 0.00004 1.87005 57. RY*( 14) C 1 0.00003 1.87245 58. RY*( 15) C 1 0.00001 2.27148 59. RY*( 16) C 1 0.00001 3.52960 60. RY*( 17) C 1 0.00000 1.65832 61. RY*( 18) C 1 0.00001 2.76454 62. RY*( 19) C 1 0.00000 19.13710 63. RY*( 20) C 1 0.00000 2.99227 64. RY*( 21) C 1 0.00000 2.65327 65. RY*( 22) C 1 0.00000 3.57450 66. RY*( 1) C 2 0.00770 1.09934 67. RY*( 2) C 2 0.00680 1.22224 68. RY*( 3) C 2 0.00145 1.20563 69. RY*( 4) C 2 0.00123 1.28848 70. RY*( 5) C 2 0.00097 2.16383 71. RY*( 6) C 2 0.00080 2.17278 72. RY*( 7) C 2 0.00062 2.22124 73. RY*( 8) C 2 0.00052 2.23043 74. RY*( 9) C 2 0.00048 1.97838 75. RY*( 10) C 2 0.00039 2.02854 76. RY*( 11) C 2 0.00018 2.64079 77. RY*( 12) C 2 0.00014 2.21471 78. RY*( 13) C 2 0.00012 1.73808 79. RY*( 14) C 2 0.00008 2.00331 80. RY*( 15) C 2 0.00005 2.14857 81. RY*( 16) C 2 0.00005 2.54783 82. RY*( 17) C 2 0.00005 1.97483 83. RY*( 18) C 2 0.00001 2.52275 84. RY*( 19) C 2 0.00001 2.75984 85. RY*( 20) C 2 0.00001 2.79922 86. RY*( 21) C 2 0.00000 19.20827 87. RY*( 22) C 2 0.00001 2.99620 88. RY*( 1) C 3 0.00832 1.42419 89. RY*( 2) C 3 0.00574 1.04698 90. RY*( 3) C 3 0.00178 1.01497 91. RY*( 4) C 3 0.00136 1.24705 92. RY*( 5) C 3 0.00093 2.12396 93. RY*( 6) C 3 0.00083 2.13984 94. RY*( 7) C 3 0.00065 2.03240 95. RY*( 8) C 3 0.00047 1.73150 96. RY*( 9) C 3 0.00039 2.33607 97. RY*( 10) C 3 0.00023 2.42560 98. RY*( 11) C 3 0.00017 2.37012 99. RY*( 12) C 3 0.00013 3.11069 100. RY*( 13) C 3 0.00011 2.65102 101. RY*( 14) C 3 0.00009 2.38604 102. RY*( 15) C 3 0.00005 1.73561 103. RY*( 16) C 3 0.00004 3.30066 104. RY*( 17) C 3 0.00005 1.94615 105. RY*( 18) C 3 0.00000 18.81919 106. RY*( 19) C 3 0.00001 2.52381 107. RY*( 20) C 3 0.00001 2.66335 108. RY*( 21) C 3 0.00001 2.09265 109. RY*( 22) C 3 0.00000 3.37093 110. RY*( 1) C 4 0.00651 1.34411 111. RY*( 2) C 4 0.00216 1.06016 112. RY*( 3) C 4 0.00088 1.43010 113. RY*( 4) C 4 0.00083 1.27824 114. RY*( 5) C 4 0.00063 2.18299 115. RY*( 6) C 4 0.00040 2.50441 116. RY*( 7) C 4 0.00040 1.33679 117. RY*( 8) C 4 0.00017 2.28473 118. RY*( 9) C 4 0.00014 1.27071 119. RY*( 10) C 4 0.00012 1.07349 120. RY*( 11) C 4 0.00008 1.61652 121. RY*( 12) C 4 0.00005 3.38362 122. RY*( 13) C 4 0.00003 1.95572 123. RY*( 14) C 4 0.00002 2.61063 124. RY*( 15) C 4 0.00003 2.08916 125. RY*( 16) C 4 0.00001 1.46127 126. RY*( 17) C 4 0.00000 19.08796 127. RY*( 18) C 4 0.00000 3.18557 128. RY*( 19) C 4 0.00001 2.34633 129. RY*( 20) C 4 0.00001 2.80873 130. RY*( 21) C 4 0.00000 2.42336 131. RY*( 22) C 4 0.00000 3.49014 132. RY*( 1) C 5 0.00604 1.24822 133. RY*( 2) C 5 0.00220 1.30623 134. RY*( 3) C 5 0.00088 1.80165 135. RY*( 4) C 5 0.00067 0.53530 136. RY*( 5) C 5 0.00063 1.56594 137. RY*( 6) C 5 0.00035 2.74092 138. RY*( 7) C 5 0.00017 2.54692 139. RY*( 8) C 5 0.00012 1.26969 140. RY*( 9) C 5 0.00005 2.95192 141. RY*( 10) C 5 0.00006 2.08364 142. RY*( 11) C 5 0.00003 1.61019 143. RY*( 12) C 5 0.00001 2.03506 144. RY*( 13) C 5 0.00000 20.09720 145. RY*( 14) C 5 0.00001 2.82763 146. RY*( 15) C 5 0.00001 1.58001 147. RY*( 16) C 5 0.00001 3.02595 148. RY*( 17) C 5 0.00001 1.17214 149. RY*( 18) C 5 0.00000 2.14231 150. RY*( 19) C 5 0.00000 0.45231 151. RY*( 20) C 5 0.00000 2.49929 152. RY*( 21) C 5 0.00000 2.75101 153. RY*( 22) C 5 0.00000 3.30904 154. RY*( 1) C 6 0.00608 1.26870 155. RY*( 2) C 6 0.00216 1.30869 156. RY*( 3) C 6 0.00080 1.56143 157. RY*( 4) C 6 0.00071 0.75474 158. RY*( 5) C 6 0.00062 1.66479 159. RY*( 6) C 6 0.00036 2.70830 160. RY*( 7) C 6 0.00018 2.52639 161. RY*( 8) C 6 0.00014 1.81501 162. RY*( 9) C 6 0.00009 1.55218 163. RY*( 10) C 6 0.00007 1.27166 164. RY*( 11) C 6 0.00005 2.75504 165. RY*( 12) C 6 0.00002 2.27458 166. RY*( 13) C 6 0.00000 19.63707 167. RY*( 14) C 6 0.00001 2.52806 168. RY*( 15) C 6 0.00000 1.13514 169. RY*( 16) C 6 0.00001 3.10372 170. RY*( 17) C 6 0.00001 2.53651 171. RY*( 18) C 6 0.00000 1.49025 172. RY*( 19) C 6 0.00000 2.71434 173. RY*( 20) C 6 0.00000 3.18099 174. RY*( 21) C 6 0.00000 0.39188 175. RY*( 22) C 6 0.00000 3.36715 176. RY*( 1) H 7 0.00041 1.14968 177. RY*( 2) H 7 0.00020 1.88845 178. RY*( 3) H 7 0.00017 2.12927 179. RY*( 4) H 7 0.00005 2.52926 180. RY*( 5) H 7 0.00004 2.60095 181. RY*( 1) H 8 0.00043 1.15690 182. RY*( 2) H 8 0.00020 1.88908 183. RY*( 3) H 8 0.00017 2.12328 184. RY*( 4) H 8 0.00004 2.56188 185. RY*( 5) H 8 0.00004 2.56197 186. RY*( 1) H 9 0.00058 1.25815 187. RY*( 2) H 9 0.00022 1.94293 188. RY*( 3) H 9 0.00016 2.01226 189. RY*( 4) H 9 0.00004 2.60989 190. RY*( 5) H 9 0.00005 2.56150 191. RY*( 1) C 10 0.01758 1.17771 192. RY*( 2) C 10 0.00661 1.62419 193. RY*( 3) C 10 0.00288 1.31257 194. RY*( 4) C 10 0.00219 2.56784 195. RY*( 5) C 10 0.00199 1.47647 196. RY*( 6) C 10 0.00109 2.31661 197. RY*( 7) C 10 0.00072 1.47702 198. RY*( 8) C 10 0.00033 2.34510 199. RY*( 9) C 10 0.00028 1.67694 200. RY*( 10) C 10 0.00021 1.02313 201. RY*( 11) C 10 0.00011 5.83453 202. RY*( 12) C 10 0.00008 1.40557 203. RY*( 13) C 10 0.00004 5.42773 204. RY*( 14) C 10 0.00000 3.10117 205. RY*( 15) C 10 0.00001 11.18654 206. RY*( 16) C 10 0.00000 3.22830 207. RY*( 17) C 10 0.00001 2.09407 208. RY*( 18) C 10 0.00001 5.11269 209. RY*( 19) C 10 0.00001 2.45058 210. RY*( 20) C 10 0.00001 2.91172 211. RY*( 21) C 10 0.00001 2.28650 212. RY*( 22) C 10 0.00000 3.47039 213. RY*( 1) O 11 0.00210 0.89424 214. RY*( 2) O 11 0.00107 0.73193 215. RY*( 3) O 11 0.00085 1.07961 216. RY*( 4) O 11 0.00034 1.07138 217. RY*( 5) O 11 0.00021 1.98543 218. RY*( 6) O 11 0.00013 1.83802 219. RY*( 7) O 11 0.00009 1.48558 220. RY*( 8) O 11 0.00006 1.42875 221. RY*( 9) O 11 0.00003 1.86541 222. RY*( 10) O 11 0.00003 2.10620 223. RY*( 11) O 11 0.00001 1.52175 224. RY*( 12) O 11 0.00001 1.69372 225. RY*( 13) O 11 0.00000 49.37486 226. RY*( 14) O 11 0.00000 6.48200 227. RY*( 15) O 11 0.00001 1.99972 228. RY*( 16) O 11 0.00000 6.50140 229. RY*( 17) O 11 0.00000 4.96662 230. RY*( 18) O 11 0.00000 6.54125 231. RY*( 19) O 11 0.00000 5.25921 232. RY*( 20) O 11 0.00000 6.17895 233. RY*( 21) O 11 0.00000 4.71847 234. RY*( 22) O 11 0.00000 6.26963 235. RY*( 1) H 12 0.00132 1.53220 236. RY*( 2) H 12 0.00068 1.88260 237. RY*( 3) H 12 0.00050 1.53158 238. RY*( 4) H 12 0.00027 2.11737 239. RY*( 5) H 12 0.00001 2.58449 240. RY*( 1) O 13 0.00361 1.03628 241. RY*( 2) O 13 0.00070 0.99776 242. RY*( 3) O 13 0.00043 1.31195 243. RY*( 4) O 13 0.00025 1.32368 244. RY*( 5) O 13 0.00020 2.07087 245. RY*( 6) O 13 0.00016 1.04901 246. RY*( 7) O 13 0.00013 1.80805 247. RY*( 8) O 13 0.00008 2.04282 248. RY*( 9) O 13 0.00006 1.96294 249. RY*( 10) O 13 0.00003 1.43906 250. RY*( 11) O 13 0.00003 1.72465 251. RY*( 12) O 13 0.00000 4.95679 252. RY*( 13) O 13 0.00000 49.45315 253. RY*( 14) O 13 0.00000 6.51004 254. RY*( 15) O 13 0.00000 4.03760 255. RY*( 16) O 13 0.00000 6.50567 256. RY*( 17) O 13 0.00000 4.68403 257. RY*( 18) O 13 0.00000 6.74284 258. RY*( 19) O 13 0.00001 1.59530 259. RY*( 20) O 13 0.00000 6.50154 260. RY*( 21) O 13 0.00000 1.61617 261. RY*( 22) O 13 0.00000 6.45673 262. RY*( 1) N 14 0.01565 1.08004 263. RY*( 2) N 14 0.00972 1.23133 264. RY*( 3) N 14 0.00733 1.79728 265. RY*( 4) N 14 0.00345 1.76590 266. RY*( 5) N 14 0.00321 2.31319 267. RY*( 6) N 14 0.00218 0.86620 268. RY*( 7) N 14 0.00058 1.68173 269. RY*( 8) N 14 0.00048 1.80562 270. RY*( 9) N 14 0.00022 1.49095 271. RY*( 10) N 14 0.00014 1.13233 272. RY*( 11) N 14 0.00007 2.88343 273. RY*( 12) N 14 0.00005 1.32643 274. RY*( 13) N 14 0.00002 4.19427 275. RY*( 14) N 14 0.00003 1.31154 276. RY*( 15) N 14 0.00002 2.97791 277. RY*( 16) N 14 0.00000 4.64536 278. RY*( 17) N 14 0.00000 3.96747 279. RY*( 18) N 14 0.00000 4.66178 280. RY*( 19) N 14 0.00000 3.79765 281. RY*( 20) N 14 0.00000 4.58983 282. RY*( 21) N 14 0.00000 34.39227 283. RY*( 22) N 14 0.00000 4.40831 284. RY*( 1) O 15 0.00321 0.75373 285. RY*( 2) O 15 0.00193 0.91822 286. RY*( 3) O 15 0.00072 1.05222 287. RY*( 4) O 15 0.00020 1.93420 288. RY*( 5) O 15 0.00017 1.15610 289. RY*( 6) O 15 0.00012 1.56847 290. RY*( 7) O 15 0.00009 1.38462 291. RY*( 8) O 15 0.00006 2.16504 292. RY*( 9) O 15 0.00006 1.88290 293. RY*( 10) O 15 0.00002 1.96333 294. RY*( 11) O 15 0.00001 1.58358 295. RY*( 12) O 15 0.00000 4.59995 296. RY*( 13) O 15 0.00001 1.61239 297. RY*( 14) O 15 0.00000 6.64308 298. RY*( 15) O 15 0.00000 49.46858 299. RY*( 16) O 15 0.00000 6.74810 300. RY*( 17) O 15 0.00001 4.96410 301. RY*( 18) O 15 0.00000 6.61630 302. RY*( 19) O 15 0.00000 4.69754 303. RY*( 20) O 15 0.00000 6.65828 304. RY*( 21) O 15 0.00000 1.89639 305. RY*( 22) O 15 0.00000 6.57905 306. RY*( 1) O 16 0.00320 0.75304 307. RY*( 2) O 16 0.00161 0.88774 308. RY*( 3) O 16 0.00068 1.01536 309. RY*( 4) O 16 0.00020 1.78210 310. RY*( 5) O 16 0.00016 1.39319 311. RY*( 6) O 16 0.00012 1.32459 312. RY*( 7) O 16 0.00008 1.57967 313. RY*( 8) O 16 0.00006 2.31526 314. RY*( 9) O 16 0.00003 1.81690 315. RY*( 10) O 16 0.00000 4.80180 316. RY*( 11) O 16 0.00001 1.70177 317. RY*( 12) O 16 0.00000 4.56001 318. RY*( 13) O 16 0.00001 1.15948 319. RY*( 14) O 16 0.00000 6.60107 320. RY*( 15) O 16 0.00001 1.68965 321. RY*( 16) O 16 0.00000 6.64909 322. RY*( 17) O 16 0.00000 1.86390 323. RY*( 18) O 16 0.00000 6.62971 324. RY*( 19) O 16 0.00001 5.16340 325. RY*( 20) O 16 0.00000 6.66913 326. RY*( 21) O 16 0.00000 49.42202 327. RY*( 22) O 16 0.00000 6.67325 328. RY*( 1) H 17 0.00086 1.27003 329. RY*( 2) H 17 0.00019 1.94795 330. RY*( 3) H 17 0.00016 1.92478 331. RY*( 4) H 17 0.00004 2.65007 332. RY*( 5) H 17 0.00004 2.57086 333. BD*( 1) C 1 - C 2 0.02141 0.52544 334. BD*( 2) C 1 - C 2 0.35526 -0.01250 345(v),340(v),353(v),46(g) 350(r) 335. BD*( 1) C 1 - C 6 0.01514 0.53524 336. BD*( 1) C 1 - H 17 0.01326 0.40167 337. BD*( 1) C 2 - C 3 0.03002 0.52395 338. BD*( 1) C 2 - N 14 0.10351 0.24268 341(v),336(v),270(g),335(v) 339(v) 339. BD*( 1) C 3 - C 4 0.01983 0.52541 340. BD*( 2) C 3 - C 4 0.32878 -0.00527 345(v),350(v),334(v),348(v) 341. BD*( 1) C 3 - C 10 0.07087 0.37076 342. BD*( 1) C 4 - C 5 0.01490 0.53748 343. BD*( 1) C 4 - H 9 0.01324 0.40590 344. BD*( 1) C 5 - C 6 0.01586 0.53614 345. BD*( 2) C 5 - C 6 0.30810 -0.00560 340(v),334(v),135(g),157(g) 174(g) 346. BD*( 1) C 5 - H 8 0.01344 0.40340 347. BD*( 1) C 6 - H 7 0.01353 0.40257 348. BD*( 1) C 10 - O 11 0.10064 0.32043 351(g),216(g),192(g),199(g) 202(g) 349. BD*( 1) C 10 - O 13 0.02473 0.58184 350. BD*( 2) C 10 - O 13 0.21745 -0.00556 340(v),349(g),194(g) 351. BD*( 1) O 11 - H 12 0.01029 0.36207 352. BD*( 1) N 14 - O 15 0.06901 0.38723 353. BD*( 2) N 14 - O 15 0.59895 -0.14377 43(v),334(v),352(g),264(g) 285(g),307(v),304(g) 354. BD*( 1) N 14 - O 16 0.06403 0.39455 ------------------------------- Total Lewis 83.37848 ( 96.9517%) Valence non-Lewis 2.42226 ( 2.8166%) Rydberg non-Lewis 0.19926 ( 0.2317%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C7H5N1O4\ESSELMAN\23-May- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H5O4N o-nitrobenzoic acid 1\\0,1\C\C,1,1.386302541\C,2,1.396078251,1,121.890 9519\C,3,1.39321211,2,117.903464,1,1.5873194,0\C,4,1.389891197,3,120.8 53464,2,-0.95672737,0\C,1,1.388910279,2,119.2541414,3,-1.12891792,0\H, 6,1.082636752,1,119.6655189,2,-179.3074436,0\H,5,1.082833221,6,120.171 0446,1,-179.5979685,0\H,4,1.082263311,5,120.688054,6,179.3482727,0\C,3 ,1.498420583,4,117.0840391,5,176.6742451,0\O,10,1.347333636,3,112.3678 287,4,-129.6361081,0\H,11,0.970550443,10,107.3494642,3,-178.4110959,0\ O,10,1.202836278,3,123.6886734,4,45.79595992,0\N,2,1.475418491,1,117.0 507814,6,174.7368239,0\O,14,1.223102833,2,117.1866583,1,-141.7525698,0 \O,14,1.223627624,2,117.3654496,1,36.16508162,0\H,1,1.081054181,2,119. 147839,3,179.9813815,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-625.513 5061\RMSD=4.330e-09\Dipole=1.1123176,-0.4608547,-1.1705342\Quadrupole= -4.4532759,-3.0321506,7.4854264,-1.9321343,-3.0258225,-4.8163002\PG=C0 1 [X(C7H5N1O4)]\\@ The archive entry for this job was punched. YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 11 minutes 34.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.3 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 21:32:45 2025.