Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385028/Gau-134493.inp" -scrdir="/scratch/webmo-1704971/385028/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 134494. 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 13-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------------------------- C8H9O3N2(+1) para nitration arenium acetanilide ----------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 O 12 B13 7 A12 6 D11 0 H 7 B14 6 A13 5 D12 0 H 6 B15 7 A14 8 D13 0 H 5 B16 6 A15 7 D14 0 H 3 B17 4 A16 5 D15 0 O 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.49829 B2 1.4649 B3 1.3348 B4 1.44388 B5 1.34224 B6 1.47897 B7 1.47901 B8 1.43881 B9 1.07779 B10 1.08278 B11 1.57395 B12 1.20874 B13 1.20965 B14 1.10352 B15 1.0822 B16 1.08409 B17 1.01469 B18 1.19311 B19 1.08661 B20 1.09384 B21 1.0939 A1 112.59626 A2 129.59468 A3 116.98431 A4 121.01182 A5 121.01844 A6 115.72739 A7 119.82668 A8 119.25666 A9 120.58038 A10 112.03435 A11 115.65422 A12 116.12373 A13 108.02833 A14 117.78918 A15 120.2253 A16 115.92115 A17 120.60332 A18 108.7338 A19 110.66653 A20 110.57809 D1 -179.82938 D2 179.85572 D3 -179.38714 D4 -3.69352 D5 7.87672 D6 -0.97384 D7 -177.59434 D8 -177.79281 D9 137.1501 D10 -163.49865 D11 18.67096 D12 -112.97735 D13 -173.73165 D14 177.72453 D15 -0.43917 D16 0.2342 D17 -179.7157 D18 -59.48702 D19 60.12957 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 1.498289 3 7 0 1.352447 0.000000 2.061155 4 6 0 1.742673 -0.003063 3.337642 5 6 0 3.164676 -0.005364 3.588012 6 6 0 3.646258 -0.020800 4.840792 7 6 0 2.739022 0.045688 6.006922 8 6 0 1.294948 -0.054322 5.703412 9 6 0 0.821478 -0.038685 4.442313 10 1 0 -0.237293 -0.076116 4.244252 11 1 0 0.617216 -0.116988 6.545529 12 7 0 3.160073 -0.961445 7.140815 13 8 0 2.316353 -1.193046 7.974808 14 8 0 4.296246 -1.373749 7.092037 15 1 0 2.909629 1.008787 6.517887 16 1 0 4.711011 -0.055371 5.031230 17 1 0 3.842965 -0.017535 2.742415 18 1 0 2.095496 0.007447 1.370202 19 8 0 -0.955352 0.001140 2.212995 20 1 0 -1.029033 0.005106 -0.348990 21 1 0 0.519641 0.881719 -0.386048 22 1 0 0.510046 -0.888057 -0.384489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498289 0.000000 3 N 2.465253 1.464900 0.000000 4 C 3.765206 2.533799 1.334805 0.000000 5 C 4.784249 3.792380 2.369704 1.443878 0.000000 6 C 6.060437 4.946510 3.603940 2.425575 1.342243 7 C 6.602079 5.275614 4.182554 2.849587 2.456606 8 C 5.848825 4.400330 3.643116 2.408309 2.823685 9 C 4.517794 3.056730 2.439946 1.438808 2.494298 10 H 4.251562 2.757247 2.701662 2.178885 3.465408 11 H 6.575606 5.086184 4.545752 3.401496 3.904987 12 N 7.867762 6.538236 5.476754 4.170329 3.679201 13 O 8.389661 6.980984 6.109317 4.821667 4.623226 14 O 8.404874 7.185745 5.988565 4.742889 3.928246 15 H 7.208775 5.888969 4.827517 3.535475 3.110903 16 H 6.892747 5.888833 4.483788 3.417895 2.115780 17 H 4.721179 4.039373 2.582073 2.183056 1.084094 18 H 2.503719 2.099420 1.014689 1.998854 2.462112 19 O 2.410403 1.193106 2.312789 2.923044 4.343426 20 H 1.086614 2.114563 3.388255 4.612339 5.752156 21 H 1.093841 2.144337 2.731263 4.018023 4.855541 22 H 1.093903 2.143280 2.734861 4.019558 4.858701 6 7 8 9 10 6 C 0.000000 7 C 1.478971 0.000000 8 C 2.504774 1.479010 0.000000 9 C 2.852804 2.476308 1.347142 0.000000 10 H 3.929489 3.461256 2.115983 1.077786 0.000000 11 H 3.477136 2.195136 1.082778 2.114562 2.455144 12 N 2.532053 1.573948 2.523428 3.688147 4.551481 13 O 3.600675 2.363405 2.738466 4.005711 4.656789 14 O 2.705745 2.370067 3.560471 4.569185 5.508784 15 H 2.101266 1.103518 2.097800 3.124993 4.031073 16 H 1.082201 2.202482 3.481567 3.933900 5.010536 17 H 2.107580 3.446694 3.906565 3.466914 4.348270 18 H 3.801403 4.681321 4.406972 3.326126 3.702573 19 O 5.299115 5.295685 4.153305 2.851065 2.155826 20 H 6.985188 7.389013 6.483517 5.136428 4.661686 21 H 6.157120 6.818700 6.209573 4.924562 4.788536 22 H 6.155610 6.833034 6.194653 4.910849 4.758467 11 12 13 14 15 11 H 0.000000 12 N 2.744740 0.000000 13 O 2.467348 1.208737 0.000000 14 O 3.925988 1.209654 2.175296 0.000000 15 H 2.554073 2.081484 2.706042 2.815819 0.000000 16 H 4.365324 2.770691 3.961482 2.481346 2.566624 17 H 4.987888 4.550080 5.575868 4.578645 4.022269 18 H 5.383754 5.947441 6.716456 6.284139 5.306992 19 O 4.610616 6.492050 6.732654 7.298949 5.872438 20 H 7.089389 8.635972 9.050568 9.253579 7.979626 21 H 7.003834 8.186745 8.799814 8.675922 7.307017 22 H 6.973606 7.978611 8.557664 8.394621 7.549756 16 17 18 19 20 16 H 0.000000 17 H 2.448185 0.000000 18 H 4.499777 2.221991 0.000000 19 O 6.328768 4.827472 3.165124 0.000000 20 H 7.867561 5.770066 3.566273 2.563047 0.000000 21 H 6.913220 4.651926 2.516362 3.115453 1.779948 22 H 6.904454 4.652278 2.528739 3.112071 1.779822 21 22 21 H 0.000000 22 H 1.769803 0.000000 Stoichiometry C8H9N2O3(1+) Framework group C1[X(C8H9N2O3)] Deg. of freedom 60 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 -4.602161 0.400564 -0.343488 2 6 0 -3.292234 -0.295981 -0.134233 3 7 0 -2.168043 0.637786 -0.033215 4 6 0 -0.869254 0.389124 0.148495 5 6 0 0.014538 1.529533 0.204743 6 6 0 1.336920 1.372014 0.372406 7 6 0 1.923715 0.031351 0.586067 8 6 0 0.996567 -1.109058 0.420737 9 6 0 -0.329324 -0.940492 0.252246 10 1 0 -0.992409 -1.786172 0.169984 11 1 0 1.424284 -2.102789 0.465078 12 7 0 3.243928 -0.174769 -0.245717 13 8 0 3.609121 -1.320021 -0.372517 14 8 0 3.786365 0.831240 -0.641912 15 1 0 2.323866 -0.006478 1.613783 16 1 0 2.005579 2.222869 0.382416 17 1 0 -0.406147 2.521573 0.085832 18 1 0 -2.425832 1.616171 -0.110032 19 8 0 -3.114029 -1.472629 -0.049115 20 1 0 -5.388881 -0.346505 -0.404222 21 1 0 -4.812451 1.084132 0.484160 22 1 0 -4.583465 0.985041 -1.267967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4051580 0.3620893 0.3251339 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 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 0.8588500000D+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 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 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 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 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 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 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 **** 22 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 431 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 758.9990215311 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 405 RedAO= T EigKep= 1.09D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 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) = -645.273348893 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.32240 -19.32211 -19.29646 -14.71423 -14.57373 Alpha occ. eigenvalues -- -10.47537 -10.46775 -10.42433 -10.39671 -10.39543 Alpha occ. eigenvalues -- -10.38479 -10.37392 -10.33671 -1.40081 -1.25252 Alpha occ. eigenvalues -- -1.23398 -1.16694 -1.06640 -0.98158 -0.96857 Alpha occ. eigenvalues -- -0.92631 -0.86335 -0.83198 -0.79795 -0.76714 Alpha occ. eigenvalues -- -0.74862 -0.72556 -0.71577 -0.68225 -0.67147 Alpha occ. eigenvalues -- -0.66514 -0.64612 -0.64559 -0.63411 -0.62984 Alpha occ. eigenvalues -- -0.60884 -0.59870 -0.58272 -0.56519 -0.54664 Alpha occ. eigenvalues -- -0.54009 -0.49159 -0.48378 -0.47402 -0.45870 Alpha occ. eigenvalues -- -0.45730 -0.45347 Alpha virt. eigenvalues -- -0.30093 -0.22446 -0.20586 -0.17662 -0.15519 Alpha virt. eigenvalues -- -0.12880 -0.12481 -0.11189 -0.09298 -0.09055 Alpha virt. eigenvalues -- -0.08531 -0.08395 -0.06859 -0.06419 -0.05513 Alpha virt. eigenvalues -- -0.05166 -0.04651 -0.04371 -0.03977 -0.03090 Alpha virt. eigenvalues -- -0.02094 -0.01416 -0.01126 -0.00787 -0.00652 Alpha virt. eigenvalues -- 0.00396 0.00577 0.01225 0.01564 0.01798 Alpha virt. eigenvalues -- 0.02993 0.03309 0.03803 0.04502 0.05007 Alpha virt. eigenvalues -- 0.05203 0.05707 0.06184 0.06550 0.06771 Alpha virt. eigenvalues -- 0.07141 0.08052 0.08078 0.08678 0.08957 Alpha virt. eigenvalues -- 0.09490 0.10424 0.10786 0.11301 0.11855 Alpha virt. eigenvalues -- 0.12112 0.12709 0.13229 0.14168 0.14655 Alpha virt. eigenvalues -- 0.14861 0.15814 0.15938 0.16525 0.17293 Alpha virt. eigenvalues -- 0.17514 0.17831 0.18154 0.19584 0.20183 Alpha virt. eigenvalues -- 0.20880 0.21755 0.22975 0.23294 0.23558 Alpha virt. eigenvalues -- 0.24664 0.25425 0.26685 0.27154 0.28493 Alpha virt. eigenvalues -- 0.28924 0.30201 0.31626 0.31739 0.33102 Alpha virt. eigenvalues -- 0.34319 0.34845 0.35491 0.36455 0.36668 Alpha virt. eigenvalues -- 0.37218 0.37633 0.38283 0.39402 0.39824 Alpha virt. eigenvalues -- 0.40702 0.40889 0.42967 0.44340 0.45428 Alpha virt. eigenvalues -- 0.46091 0.46357 0.47719 0.48469 0.48859 Alpha virt. eigenvalues -- 0.49325 0.50183 0.50806 0.52311 0.52589 Alpha virt. eigenvalues -- 0.52867 0.54718 0.55197 0.55766 0.56275 Alpha virt. eigenvalues -- 0.57303 0.58230 0.59462 0.60457 0.61469 Alpha virt. eigenvalues -- 0.61868 0.63652 0.64987 0.65765 0.66749 Alpha virt. eigenvalues -- 0.68639 0.69472 0.69796 0.70310 0.71826 Alpha virt. eigenvalues -- 0.72433 0.74458 0.77232 0.78052 0.80809 Alpha virt. eigenvalues -- 0.82490 0.83576 0.85509 0.86161 0.87554 Alpha virt. eigenvalues -- 0.89159 0.89868 0.91048 0.91753 0.93639 Alpha virt. eigenvalues -- 0.95020 0.95613 0.96566 0.96904 0.97534 Alpha virt. eigenvalues -- 0.98929 0.99519 1.00512 1.01350 1.01660 Alpha virt. eigenvalues -- 1.02000 1.03850 1.05267 1.06279 1.06851 Alpha virt. eigenvalues -- 1.08684 1.10627 1.11735 1.12500 1.13815 Alpha virt. eigenvalues -- 1.14550 1.15165 1.16743 1.17884 1.18539 Alpha virt. eigenvalues -- 1.20405 1.20986 1.22684 1.25780 1.28702 Alpha virt. eigenvalues -- 1.29159 1.30888 1.32109 1.33928 1.35283 Alpha virt. eigenvalues -- 1.36045 1.37306 1.40203 1.41885 1.43726 Alpha virt. eigenvalues -- 1.45843 1.48805 1.49278 1.49871 1.52451 Alpha virt. eigenvalues -- 1.54838 1.56201 1.57035 1.58077 1.59850 Alpha virt. eigenvalues -- 1.60483 1.62042 1.63454 1.65459 1.66885 Alpha virt. eigenvalues -- 1.69963 1.72022 1.74262 1.76287 1.77926 Alpha virt. eigenvalues -- 1.79423 1.82834 1.84781 1.85978 1.89301 Alpha virt. eigenvalues -- 1.91519 1.95675 1.97048 1.99740 2.02939 Alpha virt. eigenvalues -- 2.05987 2.08251 2.10186 2.14106 2.16057 Alpha virt. eigenvalues -- 2.17982 2.20211 2.21618 2.23001 2.23998 Alpha virt. eigenvalues -- 2.31070 2.34474 2.36983 2.38376 2.38854 Alpha virt. eigenvalues -- 2.42141 2.44604 2.45436 2.47383 2.48919 Alpha virt. eigenvalues -- 2.54573 2.55892 2.57467 2.58065 2.59367 Alpha virt. eigenvalues -- 2.60303 2.63315 2.64886 2.66273 2.70088 Alpha virt. eigenvalues -- 2.70747 2.72406 2.75669 2.76486 2.79928 Alpha virt. eigenvalues -- 2.85547 2.88634 2.91130 2.95094 2.96804 Alpha virt. eigenvalues -- 2.97823 2.98735 3.00786 3.02755 3.06620 Alpha virt. eigenvalues -- 3.08500 3.10560 3.12078 3.13629 3.17241 Alpha virt. eigenvalues -- 3.18663 3.19824 3.22068 3.22419 3.27157 Alpha virt. eigenvalues -- 3.27551 3.27846 3.28945 3.29376 3.30785 Alpha virt. eigenvalues -- 3.33086 3.34498 3.37200 3.37902 3.38918 Alpha virt. eigenvalues -- 3.41143 3.43422 3.44099 3.45703 3.47112 Alpha virt. eigenvalues -- 3.49319 3.53501 3.55113 3.56850 3.58075 Alpha virt. eigenvalues -- 3.58941 3.60779 3.62526 3.63565 3.67295 Alpha virt. eigenvalues -- 3.69584 3.71441 3.73884 3.75627 3.78451 Alpha virt. eigenvalues -- 3.84820 3.89181 3.97354 4.03835 4.06731 Alpha virt. eigenvalues -- 4.13023 4.18051 4.21119 4.24606 4.31669 Alpha virt. eigenvalues -- 4.39731 4.47589 4.60950 4.67858 4.69526 Alpha virt. eigenvalues -- 4.75561 4.78650 4.80486 4.83394 4.85251 Alpha virt. eigenvalues -- 4.89043 4.90389 4.91026 4.92238 4.94976 Alpha virt. eigenvalues -- 4.96624 5.15163 5.16556 5.24968 5.27488 Alpha virt. eigenvalues -- 5.38127 5.52695 5.80472 5.94703 6.18668 Alpha virt. eigenvalues -- 6.57690 6.62602 6.64323 6.65244 6.66341 Alpha virt. eigenvalues -- 6.73924 6.78757 6.82285 6.87805 6.88676 Alpha virt. eigenvalues -- 7.01579 7.06202 7.11121 7.11703 7.13822 Alpha virt. eigenvalues -- 23.55081 23.73647 23.74881 23.80402 23.83803 Alpha virt. eigenvalues -- 23.90267 23.92575 24.11447 35.38064 35.50487 Alpha virt. eigenvalues -- 49.78445 49.85626 49.86442 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.32240 -19.32211 -19.29646 -14.71423 -14.57373 1 1 C 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 2 2S -0.00000 0.00000 0.00005 0.00000 0.00004 3 2PX 0.00000 -0.00000 0.00002 -0.00000 0.00014 4 2PY -0.00000 -0.00000 -0.00016 0.00000 0.00002 5 2PZ -0.00000 0.00000 0.00001 0.00000 0.00002 6 3S 0.00000 -0.00003 -0.00017 -0.00000 -0.00034 7 3PX -0.00001 0.00001 -0.00028 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4S 0.94692 320 4PX 0.49137 321 4PY 0.36156 322 4PZ 0.46452 323 5S -0.14814 324 5PX 0.03117 325 5PY -0.00450 326 5PZ 0.00862 327 6D 0 0.00055 328 6D+1 0.00034 329 6D-1 0.00102 330 6D+2 0.00095 331 6D-2 0.00139 332 7D 0 0.00600 333 7D+1 0.00360 334 7D-1 0.01006 335 7D+2 0.00842 336 7D-2 0.01017 337 15 H 1S 0.26425 338 2S 0.48700 339 3S 0.01491 340 4PX 0.00530 341 4PY 0.00420 342 4PZ 0.01594 343 16 H 1S 0.27406 344 2S 0.48999 345 3S 0.02953 346 4PX 0.01004 347 4PY 0.01346 348 4PZ 0.00483 349 17 H 1S 0.27642 350 2S 0.51262 351 3S 0.05254 352 4PX 0.00504 353 4PY 0.01706 354 4PZ 0.00626 355 18 H 1S 0.27148 356 2S 0.43263 357 3S -0.02629 358 4PX 0.00816 359 4PY 0.02634 360 4PZ 0.01267 361 19 O 1S 1.08394 362 2S 0.90895 363 2PX 0.38488 364 2PY 0.31437 365 2PZ 0.27132 366 3S 1.01904 367 3PX 0.77069 368 3PY 0.65470 369 3PZ 0.57787 370 4S 0.90790 371 4PX 0.58705 372 4PY 0.33350 373 4PZ 0.46798 374 5S 0.02046 375 5PX 0.00907 376 5PY -0.00438 377 5PZ 0.00212 378 6D 0 0.00054 379 6D+1 0.00002 380 6D-1 0.00085 381 6D+2 0.00163 382 6D-2 0.00073 383 7D 0 0.00190 384 7D+1 0.00017 385 7D-1 0.01396 386 7D+2 0.00605 387 7D-2 0.00853 388 20 H 1S 0.27486 389 2S 0.47653 390 3S 0.03044 391 4PX 0.01117 392 4PY 0.00974 393 4PZ 0.00518 394 21 H 1S 0.27262 395 2S 0.48070 396 3S 0.04615 397 4PX 0.00517 398 4PY 0.00933 399 4PZ 0.01090 400 22 H 1S 0.27252 401 2S 0.48008 402 3S 0.04570 403 4PX 0.00436 404 4PY 0.00817 405 4PZ 0.01286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.693349 -0.111252 -0.093415 -0.092781 0.035577 -0.029591 2 C -0.111252 4.890597 0.343222 0.064282 -0.088383 0.009827 3 N -0.093415 0.343222 6.629233 0.026329 -0.193214 0.072737 4 C -0.092781 0.064282 0.026329 8.635625 -0.526772 0.268138 5 C 0.035577 -0.088383 -0.193214 -0.526772 10.015046 -0.662067 6 C -0.029591 0.009827 0.072737 0.268138 -0.662067 7.046733 7 C 0.019206 -0.023793 0.000694 -1.834049 0.507752 -0.772118 8 C -0.033832 -0.028095 0.124080 -0.556222 -1.734892 -0.109347 9 C 0.046333 -0.057850 0.001874 -0.126187 -1.084501 -0.237032 10 H 0.000529 -0.001374 0.004482 -0.113023 -0.008837 -0.009288 11 H 0.000119 0.000885 -0.000022 0.015882 -0.002169 0.007656 12 N -0.000692 -0.000747 -0.000022 0.083714 -0.069335 0.178951 13 O 0.000044 -0.000178 -0.000149 -0.008742 0.008368 -0.080160 14 O 0.000008 0.000080 0.000061 -0.004120 0.117589 0.075127 15 H -0.000058 -0.000138 0.000705 0.002091 -0.011383 -0.023190 16 H 0.000072 -0.000085 -0.000548 0.021180 -0.032138 0.387175 17 H -0.001817 0.004822 0.002612 -0.063229 0.413551 -0.038057 18 H 0.028913 -0.041289 0.355633 -0.106663 0.039249 -0.002431 19 O 0.048796 0.392835 0.019948 -0.415282 -0.060935 -0.005603 20 H 0.427770 -0.051155 0.001936 -0.001686 0.000014 0.000138 21 H 0.373648 -0.008863 0.009854 -0.004590 -0.010307 -0.000690 22 H 0.366735 -0.005976 0.010068 -0.001615 -0.002908 0.000056 7 8 9 10 11 12 1 C 0.019206 -0.033832 0.046333 0.000529 0.000119 -0.000692 2 C -0.023793 -0.028095 -0.057850 -0.001374 0.000885 -0.000747 3 N 0.000694 0.124080 0.001874 0.004482 -0.000022 -0.000022 4 C -1.834049 -0.556222 -0.126187 -0.113023 0.015882 0.083714 5 C 0.507752 -1.734892 -1.084501 -0.008837 -0.002169 -0.069335 6 C -0.772118 -0.109347 -0.237032 -0.009288 0.007656 0.178951 7 C 8.735205 -1.102816 0.278049 0.024232 -0.022360 -0.196812 8 C -1.102816 12.842578 -3.754343 -0.019038 0.390578 0.247108 9 C 0.278049 -3.754343 10.166773 0.480601 -0.029636 -0.190298 10 H 0.024232 -0.019038 0.480601 0.453972 -0.004529 -0.000213 11 H -0.022360 0.390578 -0.029636 -0.004529 0.468081 -0.009042 12 N -0.196812 0.247108 -0.190298 -0.000213 -0.009042 5.907004 13 O -0.127411 -0.014955 0.205922 0.000027 0.002854 0.424644 14 O -0.140109 -0.052465 -0.025057 0.000039 -0.000145 0.436391 15 H 0.380958 0.002641 -0.037295 -0.000227 -0.001328 0.003240 16 H -0.017306 0.011509 -0.005983 0.000053 -0.000207 -0.008298 17 H 0.016690 -0.004261 0.014724 -0.000191 0.000054 -0.000462 18 H 0.008193 0.001264 0.017324 -0.000300 0.000028 -0.000116 19 O 0.018115 0.104386 0.263174 0.002224 0.000067 -0.000193 20 H -0.000069 0.000948 0.001021 0.000037 -0.000000 0.000000 21 H -0.000349 0.001025 0.008764 -0.000002 -0.000000 0.000001 22 H -0.000279 0.000883 0.001889 -0.000009 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000044 0.000008 -0.000058 0.000072 -0.001817 0.028913 2 C -0.000178 0.000080 -0.000138 -0.000085 0.004822 -0.041289 3 N -0.000149 0.000061 0.000705 -0.000548 0.002612 0.355633 4 C -0.008742 -0.004120 0.002091 0.021180 -0.063229 -0.106663 5 C 0.008368 0.117589 -0.011383 -0.032138 0.413551 0.039249 6 C -0.080160 0.075127 -0.023190 0.387175 -0.038057 -0.002431 7 C -0.127411 -0.140109 0.380958 -0.017306 0.016690 0.008193 8 C -0.014955 -0.052465 0.002641 0.011509 -0.004261 0.001264 9 C 0.205922 -0.025057 -0.037295 -0.005983 0.014724 0.017324 10 H 0.000027 0.000039 -0.000227 0.000053 -0.000191 -0.000300 11 H 0.002854 -0.000145 -0.001328 -0.000207 0.000054 0.000028 12 N 0.424644 0.436391 0.003240 -0.008298 -0.000462 -0.000116 13 O 7.781254 -0.045992 -0.008827 -0.000006 0.000028 0.000001 14 O -0.045992 7.790429 -0.003689 -0.000863 0.000125 0.000010 15 H -0.008827 -0.003689 0.490033 -0.001590 -0.000316 -0.000016 16 H -0.000006 -0.000863 -0.001590 0.475181 -0.006123 -0.000096 17 H 0.000028 0.000125 -0.000316 -0.006123 0.520381 0.011296 18 H 0.000001 0.000010 -0.000016 -0.000096 0.011296 0.407987 19 O 0.000014 -0.000004 -0.000029 -0.000009 0.000076 0.006197 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000445 21 H -0.000000 -0.000000 0.000000 -0.000000 0.000024 0.000423 22 H 0.000000 -0.000000 0.000000 -0.000000 0.000013 -0.000163 19 20 21 22 1 C 0.048796 0.427770 0.373648 0.366735 2 C 0.392835 -0.051155 -0.008863 -0.005976 3 N 0.019948 0.001936 0.009854 0.010068 4 C -0.415282 -0.001686 -0.004590 -0.001615 5 C -0.060935 0.000014 -0.010307 -0.002908 6 C -0.005603 0.000138 -0.000690 0.000056 7 C 0.018115 -0.000069 -0.000349 -0.000279 8 C 0.104386 0.000948 0.001025 0.000883 9 C 0.263174 0.001021 0.008764 0.001889 10 H 0.002224 0.000037 -0.000002 -0.000009 11 H 0.000067 -0.000000 -0.000000 -0.000000 12 N -0.000193 0.000000 0.000001 0.000000 13 O 0.000014 -0.000000 -0.000000 0.000000 14 O -0.000004 -0.000000 -0.000000 -0.000000 15 H -0.000029 0.000000 0.000000 0.000000 16 H -0.000009 0.000000 -0.000000 -0.000000 17 H 0.000076 -0.000000 0.000024 0.000013 18 H 0.006197 -0.000445 0.000423 -0.000163 19 O 7.966428 0.006166 -0.001324 -0.001185 20 H 0.006166 0.454846 -0.015822 -0.015770 21 H -0.001324 -0.015822 0.502117 -0.029042 22 H -0.001185 -0.015770 -0.029042 0.501000 Mulliken charges: 1 1 C -0.677660 2 C 0.712627 3 N -0.316098 4 C 0.737721 5 C -0.649302 6 C -0.076965 7 C 0.248376 8 C -0.316734 9 C 0.061735 10 H 0.190836 11 H 0.183235 12 N 0.195177 13 O -0.136738 14 O -0.147415 15 H 0.208415 16 H 0.178082 17 H 0.130062 18 H 0.275000 19 O -0.343865 20 H 0.192072 21 H 0.175134 22 H 0.176305 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134149 2 C 0.712627 3 N -0.041098 4 C 0.737721 5 C -0.519241 6 C 0.101117 7 C 0.456792 8 C -0.133499 9 C 0.252571 12 N 0.195177 13 O -0.136738 14 O -0.147415 19 O -0.343865 Electronic spatial extent (au): = 3169.4077 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6272 Y= 4.2917 Z= 1.9941 Tot= 7.3526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0067 YY= -63.6329 ZZ= -70.5776 XY= -9.3523 XZ= 9.5433 YZ= -0.4330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.3990 YY= -4.2272 ZZ= -11.1719 XY= -9.3523 XZ= 9.5433 YZ= -0.4330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -153.8754 YYY= 14.3765 ZZZ= -2.7543 XYY= 2.0904 XXY= 38.3194 XXZ= 10.3030 XZZ= 5.3181 YZZ= -2.0119 YYZ= 1.9134 XYZ= 2.0421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2767.0840 YYYY= -459.0948 ZZZZ= -130.1757 XXXY= -87.0770 XXXZ= 115.3320 YYYX= -19.5298 YYYZ= -3.0659 ZZZX= 2.9391 ZZZY= -1.7743 XXYY= -644.0083 XXZZ= -540.0276 YYZZ= -113.2440 XXYZ= 0.5147 YYXZ= 6.1774 ZZXY= -4.6682 N-N= 7.589990215311D+02 E-N=-3.009819590713D+03 KE= 6.428645988121D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.322398 29.127626 2 O -19.322111 29.127756 3 O -19.296457 29.126076 4 O -14.714232 22.057219 5 O -14.573728 22.047057 6 O -10.475369 15.957851 7 O -10.467752 15.955905 8 O -10.424327 15.955520 9 O -10.396709 15.952670 10 O -10.395432 15.953046 11 O -10.384789 15.951076 12 O -10.373920 15.950497 13 O -10.336709 15.952849 14 O -1.400812 2.606274 15 O -1.252522 2.569584 16 O -1.233980 2.887646 17 O -1.166941 2.090280 18 O -1.066404 1.560731 19 O -0.981583 1.712888 20 O -0.968567 1.657196 21 O -0.926313 1.615699 22 O -0.863349 1.839815 23 O -0.831980 1.462449 24 O -0.797949 2.142944 25 O -0.767144 1.599902 26 O -0.748620 1.458338 27 O -0.725563 1.809975 28 O -0.715774 2.000493 29 O -0.682254 2.070409 30 O -0.671469 2.161981 31 O -0.665144 1.682263 32 O -0.646123 1.551073 33 O -0.645589 1.417022 34 O -0.634114 1.309175 35 O -0.629840 1.494910 36 O -0.608840 1.924486 37 O -0.598701 1.548823 38 O -0.582722 1.312958 39 O -0.565191 1.192099 40 O -0.546636 1.439002 41 O -0.540090 1.579868 42 O -0.491594 1.785822 43 O -0.483777 1.848701 44 O -0.474020 2.143771 45 O -0.458699 2.284319 46 O -0.457301 2.161946 47 O -0.453470 2.394307 48 V -0.300934 1.609148 49 V -0.224458 2.682315 50 V -0.205855 1.349109 51 V -0.176625 1.973912 52 V -0.155195 0.568151 53 V -0.128804 0.632546 54 V -0.124812 1.391937 55 V -0.111887 0.440922 56 V -0.092978 0.606350 57 V -0.090548 0.445101 58 V -0.085308 0.453934 59 V -0.083952 0.558197 60 V -0.068588 0.675838 61 V -0.064191 0.484497 62 V -0.055131 0.494814 63 V -0.051662 0.559895 64 V -0.046514 0.489977 65 V -0.043713 0.533489 66 V -0.039768 1.016682 67 V -0.030896 0.613150 68 V -0.020937 0.741611 69 V -0.014164 0.522926 70 V -0.011263 0.664837 71 V -0.007867 1.295913 72 V -0.006521 0.651814 73 V 0.003962 0.683297 74 V 0.005770 0.602614 75 V 0.012248 0.595410 76 V 0.015641 0.758135 77 V 0.017978 0.681586 78 V 0.029932 0.993396 79 V 0.033087 0.883065 80 V 0.038033 0.871513 81 V 0.045022 0.667215 82 V 0.050075 0.637877 83 V 0.052030 0.587728 84 V 0.057072 0.866959 85 V 0.061837 0.712552 86 V 0.065503 0.692911 87 V 0.067711 1.034692 88 V 0.071407 0.685572 89 V 0.080519 0.734812 90 V 0.080776 0.908461 91 V 0.086779 0.627148 92 V 0.089575 0.748769 93 V 0.094904 0.715406 94 V 0.104239 0.943306 95 V 0.107862 0.780631 96 V 0.113010 0.750676 97 V 0.118551 0.960289 98 V 0.121119 1.072209 99 V 0.127086 0.891189 100 V 0.132292 0.893035 101 V 0.141679 0.784363 102 V 0.146549 0.837358 103 V 0.148612 1.470731 104 V 0.158136 0.767318 105 V 0.159383 1.078225 106 V 0.165249 0.981209 107 V 0.172928 1.003527 108 V 0.175140 0.928981 109 V 0.178314 0.747873 110 V 0.181540 1.002605 111 V 0.195845 1.052166 112 V 0.201827 0.850586 113 V 0.208795 1.322972 114 V 0.217550 1.011184 115 V 0.229748 1.487701 116 V 0.232941 1.283384 117 V 0.235582 0.969713 118 V 0.246641 1.075015 119 V 0.254249 1.141238 120 V 0.266852 1.054120 121 V 0.271543 2.273624 122 V 0.284930 0.993910 123 V 0.289241 1.420944 124 V 0.302008 1.376227 125 V 0.316257 1.646453 126 V 0.317390 1.479127 127 V 0.331024 1.247826 128 V 0.343192 1.415016 129 V 0.348454 1.164575 130 V 0.354910 1.318231 131 V 0.364551 1.493581 132 V 0.366677 1.370265 133 V 0.372185 1.428096 134 V 0.376330 1.370698 135 V 0.382830 1.315452 136 V 0.394025 1.488453 137 V 0.398243 1.487119 138 V 0.407018 1.447639 139 V 0.408889 1.670529 140 V 0.429674 1.467055 141 V 0.443404 1.424643 142 V 0.454284 1.571558 143 V 0.460910 1.496858 144 V 0.463568 1.615041 145 V 0.477190 1.644148 146 V 0.484689 1.773684 147 V 0.488594 1.593687 148 V 0.493251 1.800807 149 V 0.501834 1.848791 150 V 0.508055 1.628284 151 V 0.523106 1.626333 152 V 0.525892 1.749005 153 V 0.528673 1.777140 154 V 0.547179 1.903493 155 V 0.551970 1.663261 156 V 0.557657 1.566754 157 V 0.562753 1.672607 158 V 0.573026 1.659705 159 V 0.582301 1.900483 160 V 0.594619 2.022967 161 V 0.604574 1.657408 162 V 0.614689 1.708743 163 V 0.618684 1.832908 164 V 0.636524 1.839893 165 V 0.649865 1.750764 166 V 0.657646 1.874805 167 V 0.667493 1.891508 168 V 0.686393 1.920758 169 V 0.694718 1.842457 170 V 0.697959 1.738002 171 V 0.703097 1.847181 172 V 0.718259 1.878742 173 V 0.724327 1.822809 174 V 0.744585 1.849837 175 V 0.772324 1.749879 176 V 0.780516 1.828070 177 V 0.808086 1.830966 178 V 0.824898 2.099080 179 V 0.835759 1.848641 180 V 0.855089 1.864983 181 V 0.861612 1.944781 182 V 0.875545 1.845435 183 V 0.891594 2.105082 184 V 0.898681 1.895127 185 V 0.910483 1.808690 186 V 0.917532 1.849076 187 V 0.936388 1.997168 188 V 0.950201 1.923695 189 V 0.956125 2.171224 190 V 0.965655 2.114881 191 V 0.969042 2.146243 192 V 0.975337 2.188000 193 V 0.989287 2.235411 194 V 0.995189 2.377348 195 V 1.005116 2.210228 196 V 1.013500 2.215303 197 V 1.016605 2.194809 198 V 1.019997 2.242103 199 V 1.038500 2.146805 200 V 1.052672 2.188783 201 V 1.062787 2.311746 202 V 1.068513 2.338468 203 V 1.086836 2.360000 204 V 1.106265 2.368077 205 V 1.117352 2.243269 206 V 1.125005 2.358670 207 V 1.138147 2.466525 208 V 1.145498 2.524563 209 V 1.151652 2.404320 210 V 1.167432 2.345260 211 V 1.178837 2.429310 212 V 1.185388 2.461510 213 V 1.204047 2.407682 214 V 1.209864 2.529368 215 V 1.226839 2.479027 216 V 1.257799 2.456098 217 V 1.287016 2.929118 218 V 1.291587 2.113508 219 V 1.308876 2.699619 220 V 1.321088 2.428308 221 V 1.339278 2.767257 222 V 1.352830 2.615046 223 V 1.360448 2.616379 224 V 1.373062 2.707515 225 V 1.402030 2.616401 226 V 1.418854 2.976918 227 V 1.437257 2.817138 228 V 1.458431 2.948135 229 V 1.488050 2.675214 230 V 1.492780 2.834769 231 V 1.498709 3.462634 232 V 1.524515 2.839571 233 V 1.548379 2.904870 234 V 1.562007 3.273422 235 V 1.570350 3.148170 236 V 1.580773 3.575789 237 V 1.598498 2.968805 238 V 1.604826 2.909358 239 V 1.620416 2.846681 240 V 1.634537 2.799645 241 V 1.654595 3.014877 242 V 1.668847 3.402691 243 V 1.699634 2.993094 244 V 1.720216 3.572587 245 V 1.742619 3.165901 246 V 1.762874 3.262933 247 V 1.779260 3.085073 248 V 1.794227 2.881384 249 V 1.828343 3.392901 250 V 1.847815 2.955055 251 V 1.859776 3.045119 252 V 1.893010 3.066699 253 V 1.915188 3.178872 254 V 1.956749 3.515122 255 V 1.970481 3.309523 256 V 1.997396 3.330095 257 V 2.029388 3.396681 258 V 2.059873 3.810754 259 V 2.082511 3.798836 260 V 2.101860 3.814822 261 V 2.141060 3.683014 262 V 2.160568 4.063788 263 V 2.179819 4.119217 264 V 2.202107 4.141258 265 V 2.216178 4.127920 266 V 2.230013 4.043819 267 V 2.239981 3.244242 268 V 2.310698 3.677829 269 V 2.344738 3.658472 270 V 2.369833 3.935015 271 V 2.383760 4.250727 272 V 2.388542 4.070885 273 V 2.421413 4.303142 274 V 2.446041 4.778195 275 V 2.454356 5.008033 276 V 2.473833 4.059335 277 V 2.489191 4.193552 278 V 2.545734 4.202158 279 V 2.558922 4.471384 280 V 2.574674 4.447364 281 V 2.580649 4.355809 282 V 2.593668 4.503686 283 V 2.603031 4.488414 284 V 2.633155 5.485714 285 V 2.648856 4.600384 286 V 2.662726 5.809034 287 V 2.700879 4.789290 288 V 2.707475 4.725440 289 V 2.724063 6.021397 290 V 2.756686 4.973308 291 V 2.764861 6.021296 292 V 2.799283 5.560518 293 V 2.855471 6.153530 294 V 2.886344 5.335817 295 V 2.911301 5.444540 296 V 2.950942 5.317157 297 V 2.968039 4.997373 298 V 2.978226 5.472284 299 V 2.987346 5.224088 300 V 3.007858 5.844584 301 V 3.027548 5.547746 302 V 3.066204 6.026614 303 V 3.085002 5.908651 304 V 3.105595 5.157745 305 V 3.120779 5.387071 306 V 3.136291 5.430824 307 V 3.172415 5.810075 308 V 3.186626 5.650436 309 V 3.198240 5.941611 310 V 3.220678 5.857489 311 V 3.224192 5.320123 312 V 3.271571 5.563105 313 V 3.275514 5.782264 314 V 3.278461 5.861511 315 V 3.289454 5.836082 316 V 3.293755 5.630095 317 V 3.307854 5.843909 318 V 3.330861 5.766726 319 V 3.344980 5.321857 320 V 3.372003 6.191773 321 V 3.379024 5.352253 322 V 3.389183 5.900980 323 V 3.411431 6.163973 324 V 3.434225 5.569863 325 V 3.440992 6.087731 326 V 3.457029 5.976196 327 V 3.471123 6.028455 328 V 3.493194 5.931676 329 V 3.535013 6.183472 330 V 3.551129 6.865286 331 V 3.568497 5.733922 332 V 3.580746 6.294685 333 V 3.589412 6.410324 334 V 3.607795 6.081004 335 V 3.625264 6.059752 336 V 3.635649 6.387480 337 V 3.672947 6.245140 338 V 3.695840 6.239558 339 V 3.714412 6.486427 340 V 3.738843 8.444924 341 V 3.756268 6.221593 342 V 3.784506 6.180766 343 V 3.848200 6.074320 344 V 3.891813 6.951973 345 V 3.973544 6.190027 346 V 4.038345 6.240913 347 V 4.067307 6.872915 348 V 4.130233 6.603852 349 V 4.180515 7.686654 350 V 4.211191 7.463410 351 V 4.246056 10.341938 352 V 4.316691 6.927259 353 V 4.397307 8.681777 354 V 4.475895 7.629761 355 V 4.609504 7.623986 356 V 4.678581 7.991432 357 V 4.695263 7.582568 358 V 4.755608 7.522412 359 V 4.786504 9.077858 360 V 4.804864 8.670503 361 V 4.833945 7.993079 362 V 4.852505 9.587818 363 V 4.890428 11.466032 364 V 4.903889 11.382297 365 V 4.910261 11.401007 366 V 4.922379 8.540042 367 V 4.949763 8.642953 368 V 4.966238 9.687847 369 V 5.151631 9.844504 370 V 5.165560 10.439207 371 V 5.249677 9.635437 372 V 5.274884 9.347515 373 V 5.381275 9.428650 374 V 5.526946 8.817043 375 V 5.804721 11.950158 376 V 5.947034 12.247389 377 V 6.186678 12.085905 378 V 6.576900 10.174553 379 V 6.626022 10.208114 380 V 6.643226 10.215384 381 V 6.652435 10.245547 382 V 6.663411 10.293610 383 V 6.739242 10.316079 384 V 6.787568 10.386509 385 V 6.822845 10.425856 386 V 6.878048 10.515240 387 V 6.886762 10.470742 388 V 7.015790 10.591081 389 V 7.062024 10.690784 390 V 7.111211 10.767837 391 V 7.117030 10.909403 392 V 7.138223 10.694326 393 V 23.550813 60.296046 394 V 23.736470 60.356510 395 V 23.748813 60.366536 396 V 23.804018 60.359294 397 V 23.838033 60.376618 398 V 23.902666 60.418467 399 V 23.925750 60.468331 400 V 24.114469 60.537154 401 V 35.380644 89.031305 402 V 35.504869 89.035068 403 V 49.784451 123.697253 404 V 49.856256 123.678486 405 V 49.864422 123.668620 Total kinetic energy from orbitals= 6.428645988121D+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: C8H9O3N2(+1) para nitration arenium acetanilide Storage needed: 493954 in NPA, 657826 in NBO (********** available) GSVD: LWork= 74991 too small for GESVD, short by 101196 words or 101196 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.19641 2 C 1 S Val( 2S) 1.12198 -0.43451 3 C 1 S Ryd( 4S) 0.00031 0.95541 4 C 1 S Ryd( 3S) 0.00015 0.48237 5 C 1 S Ryd( 5S) 0.00000 23.22740 6 C 1 px Val( 2p) 1.11228 -0.27441 7 C 1 px Ryd( 4p) 0.00174 0.53468 8 C 1 px Ryd( 3p) 0.00020 0.15477 9 C 1 px Ryd( 5p) 0.00009 2.78990 10 C 1 py Val( 2p) 1.21899 -0.27338 11 C 1 py Ryd( 4p) 0.00192 0.52081 12 C 1 py Ryd( 3p) 0.00006 0.25908 13 C 1 py Ryd( 5p) 0.00002 2.86423 14 C 1 pz Val( 2p) 1.21709 -0.27378 15 C 1 pz Ryd( 4p) 0.00022 0.45145 16 C 1 pz Ryd( 3p) 0.00004 0.12468 17 C 1 pz Ryd( 5p) 0.00002 2.85144 18 C 1 dxy Ryd( 3d) 0.00135 1.55461 19 C 1 dxy Ryd( 4d) 0.00013 3.12101 20 C 1 dxz Ryd( 3d) 0.00067 1.05564 21 C 1 dxz Ryd( 4d) 0.00019 2.75478 22 C 1 dyz Ryd( 3d) 0.00190 1.37200 23 C 1 dyz Ryd( 4d) 0.00004 3.04991 24 C 1 dx2y2 Ryd( 3d) 0.00136 1.31928 25 C 1 dx2y2 Ryd( 4d) 0.00009 2.96696 26 C 1 dz2 Ryd( 3d) 0.00141 1.40614 27 C 1 dz2 Ryd( 4d) 0.00004 3.07405 28 C 2 S Cor( 1S) 1.99944 -10.35707 29 C 2 S Val( 2S) 0.81023 -0.33869 30 C 2 S Ryd( 3S) 0.00453 0.57387 31 C 2 S Ryd( 4S) 0.00017 2.60579 32 C 2 S Ryd( 5S) 0.00004 20.56294 33 C 2 px Val( 2p) 0.89636 -0.23726 34 C 2 px Ryd( 4p) 0.00500 1.18835 35 C 2 px Ryd( 3p) 0.00043 0.51889 36 C 2 px Ryd( 5p) 0.00015 2.14231 37 C 2 py Val( 2p) 0.77682 -0.18482 38 C 2 py Ryd( 4p) 0.01692 0.92766 39 C 2 py Ryd( 3p) 0.00049 0.51313 40 C 2 py Ryd( 5p) 0.00011 2.32905 41 C 2 pz Val( 2p) 0.75613 -0.30485 42 C 2 pz Ryd( 4p) 0.00087 0.61254 43 C 2 pz Ryd( 3p) 0.00042 0.32086 44 C 2 pz Ryd( 5p) 0.00021 2.17981 45 C 2 dxy Ryd( 4d) 0.00231 3.25920 46 C 2 dxy Ryd( 3d) 0.00003 3.02282 47 C 2 dxz Ryd( 4d) 0.00060 2.46395 48 C 2 dxz Ryd( 3d) 0.00007 2.20150 49 C 2 dyz Ryd( 4d) 0.00136 2.72169 50 C 2 dyz Ryd( 3d) 0.00005 2.32472 51 C 2 dx2y2 Ryd( 4d) 0.00116 3.23910 52 C 2 dx2y2 Ryd( 3d) 0.00005 3.04166 53 C 2 dz2 Ryd( 4d) 0.00027 2.71481 54 C 2 dz2 Ryd( 3d) 0.00014 2.45294 55 N 3 S Cor( 1S) 1.99923 -14.40022 56 N 3 S Val( 2S) 1.27525 -0.76309 57 N 3 S Ryd( 4S) 0.00137 1.42617 58 N 3 S Ryd( 3S) 0.00005 1.37074 59 N 3 S Ryd( 5S) 0.00000 34.53974 60 N 3 px Val( 2p) 1.32852 -0.47374 61 N 3 px Ryd( 4p) 0.00236 0.93761 62 N 3 px Ryd( 3p) 0.00033 0.81061 63 N 3 px Ryd( 5p) 0.00010 4.31600 64 N 3 py Val( 2p) 1.39169 -0.46265 65 N 3 py Ryd( 4p) 0.00469 1.02313 66 N 3 py Ryd( 3p) 0.00023 0.83181 67 N 3 py Ryd( 5p) 0.00004 4.29856 68 N 3 pz Val( 2p) 1.53611 -0.47125 69 N 3 pz Ryd( 3p) 0.00242 0.39718 70 N 3 pz Ryd( 4p) 0.00066 0.48670 71 N 3 pz Ryd( 5p) 0.00001 3.64819 72 N 3 dxy Ryd( 3d) 0.00135 1.63965 73 N 3 dxy Ryd( 4d) 0.00015 4.93423 74 N 3 dxz Ryd( 3d) 0.00052 1.21172 75 N 3 dxz Ryd( 4d) 0.00008 4.61423 76 N 3 dyz Ryd( 3d) 0.00040 1.05759 77 N 3 dyz Ryd( 4d) 0.00003 4.45572 78 N 3 dx2y2 Ryd( 3d) 0.00203 1.69856 79 N 3 dx2y2 Ryd( 4d) 0.00019 4.92107 80 N 3 dz2 Ryd( 3d) 0.00193 1.39641 81 N 3 dz2 Ryd( 4d) 0.00004 4.71113 82 C 4 S Cor( 1S) 1.99913 -10.32699 83 C 4 S Val( 2S) 0.85897 -0.36615 84 C 4 S Ryd( 3S) 0.00151 0.78018 85 C 4 S Ryd( 4S) 0.00011 3.23252 86 C 4 S Ryd( 5S) 0.00002 18.63791 87 C 4 px Val( 2p) 0.89225 -0.24593 88 C 4 px Ryd( 4p) 0.00689 0.86286 89 C 4 px Ryd( 3p) 0.00020 0.64481 90 C 4 px Ryd( 5p) 0.00008 3.09766 91 C 4 py Val( 2p) 1.08824 -0.28186 92 C 4 py Ryd( 4p) 0.00537 1.10931 93 C 4 py Ryd( 3p) 0.00033 0.43071 94 C 4 py Ryd( 5p) 0.00013 2.93135 95 C 4 pz Val( 2p) 0.77693 -0.32960 96 C 4 pz Ryd( 4p) 0.00040 0.42274 97 C 4 pz Ryd( 3p) 0.00033 0.35506 98 C 4 pz Ryd( 5p) 0.00004 2.39966 99 C 4 dxy Ryd( 3d) 0.00058 2.20036 100 C 4 dxy Ryd( 4d) 0.00108 3.45168 101 C 4 dxz Ryd( 3d) 0.00127 1.60793 102 C 4 dxz Ryd( 4d) 0.00015 2.57815 103 C 4 dyz Ryd( 3d) 0.00052 1.57907 104 C 4 dyz Ryd( 4d) 0.00006 2.58479 105 C 4 dx2y2 Ryd( 3d) 0.00111 2.13914 106 C 4 dx2y2 Ryd( 4d) 0.00095 3.32253 107 C 4 dz2 Ryd( 3d) 0.00075 1.94291 108 C 4 dz2 Ryd( 4d) 0.00025 2.83982 109 C 5 S Cor( 1S) 1.99901 -10.23789 110 C 5 S Val( 2S) 0.95477 -0.37912 111 C 5 S Ryd( 3S) 0.00170 0.97430 112 C 5 S Ryd( 4S) 0.00010 1.49000 113 C 5 S Ryd( 5S) 0.00001 20.71822 114 C 5 px Val( 2p) 1.10271 -0.27624 115 C 5 px Ryd( 4p) 0.00480 0.86220 116 C 5 px Ryd( 3p) 0.00037 0.34910 117 C 5 px Ryd( 5p) 0.00015 3.19846 118 C 5 py Val( 2p) 1.14223 -0.26848 119 C 5 py Ryd( 4p) 0.00548 0.91885 120 C 5 py Ryd( 3p) 0.00020 0.25484 121 C 5 py Ryd( 5p) 0.00008 3.21295 122 C 5 pz Val( 2p) 1.02969 -0.31807 123 C 5 pz Ryd( 4p) 0.00055 0.39773 124 C 5 pz Ryd( 3p) 0.00032 0.16075 125 C 5 pz Ryd( 5p) 0.00004 2.59752 126 C 5 dxy Ryd( 3d) 0.00101 1.77113 127 C 5 dxy Ryd( 4d) 0.00061 3.45278 128 C 5 dxz Ryd( 3d) 0.00047 1.14512 129 C 5 dxz Ryd( 4d) 0.00010 3.00429 130 C 5 dyz Ryd( 3d) 0.00057 1.03507 131 C 5 dyz Ryd( 4d) 0.00005 2.93586 132 C 5 dx2y2 Ryd( 3d) 0.00069 1.94354 133 C 5 dx2y2 Ryd( 4d) 0.00050 3.48165 134 C 5 dz2 Ryd( 3d) 0.00158 1.49869 135 C 5 dz2 Ryd( 4d) 0.00006 3.20263 136 C 6 S Cor( 1S) 1.99910 -10.24961 137 C 6 S Val( 2S) 0.96952 -0.39025 138 C 6 S Ryd( 3S) 0.00162 0.93240 139 C 6 S Ryd( 4S) 0.00019 1.25944 140 C 6 S Ryd( 5S) 0.00002 21.21519 141 C 6 px Val( 2p) 1.10928 -0.25631 142 C 6 px Ryd( 4p) 0.00478 0.80907 143 C 6 px Ryd( 3p) 0.00035 0.38624 144 C 6 px Ryd( 5p) 0.00013 3.34085 145 C 6 py Val( 2p) 1.10186 -0.25520 146 C 6 py Ryd( 4p) 0.00566 0.77508 147 C 6 py Ryd( 3p) 0.00040 0.31677 148 C 6 py Ryd( 5p) 0.00010 3.24605 149 C 6 pz Val( 2p) 0.83348 -0.30767 150 C 6 pz Ryd( 4p) 0.00200 0.36211 151 C 6 pz Ryd( 3p) 0.00026 0.34147 152 C 6 pz Ryd( 5p) 0.00004 2.58331 153 C 6 dxy Ryd( 3d) 0.00063 1.73633 154 C 6 dxy Ryd( 4d) 0.00065 3.46714 155 C 6 dxz Ryd( 3d) 0.00092 1.16865 156 C 6 dxz Ryd( 4d) 0.00013 3.00085 157 C 6 dyz Ryd( 3d) 0.00021 1.16352 158 C 6 dyz Ryd( 4d) 0.00012 2.99538 159 C 6 dx2y2 Ryd( 3d) 0.00115 1.86281 160 C 6 dx2y2 Ryd( 4d) 0.00028 3.45941 161 C 6 dz2 Ryd( 3d) 0.00149 1.47101 162 C 6 dz2 Ryd( 4d) 0.00011 3.16751 163 C 7 S Cor( 1S) 1.99896 -10.29211 164 C 7 S Val( 2S) 0.99760 -0.43984 165 C 7 S Ryd( 3S) 0.00195 0.98433 166 C 7 S Ryd( 4S) 0.00027 1.41248 167 C 7 S Ryd( 5S) 0.00000 22.08541 168 C 7 px Val( 2p) 0.95366 -0.30489 169 C 7 px Ryd( 3p) 0.00493 0.60522 170 C 7 px Ryd( 4p) 0.00030 0.61095 171 C 7 px Ryd( 5p) 0.00008 2.85612 172 C 7 py Val( 2p) 1.08736 -0.31149 173 C 7 py Ryd( 4p) 0.00702 0.72437 174 C 7 py Ryd( 3p) 0.00043 0.50777 175 C 7 py Ryd( 5p) 0.00017 2.76601 176 C 7 pz Val( 2p) 1.12686 -0.32489 177 C 7 pz Ryd( 4p) 0.00105 0.50916 178 C 7 pz Ryd( 3p) 0.00024 0.41502 179 C 7 pz Ryd( 5p) 0.00010 2.71536 180 C 7 dxy Ryd( 3d) 0.00112 1.60584 181 C 7 dxy Ryd( 4d) 0.00035 3.40528 182 C 7 dxz Ryd( 3d) 0.00178 1.28566 183 C 7 dxz Ryd( 4d) 0.00018 3.21125 184 C 7 dyz Ryd( 3d) 0.00060 1.26576 185 C 7 dyz Ryd( 4d) 0.00010 3.02728 186 C 7 dx2y2 Ryd( 3d) 0.00097 1.56317 187 C 7 dx2y2 Ryd( 4d) 0.00062 3.18031 188 C 7 dz2 Ryd( 3d) 0.00177 1.51597 189 C 7 dz2 Ryd( 4d) 0.00007 3.27664 190 C 8 S Cor( 1S) 1.99911 -10.24941 191 C 8 S Val( 2S) 0.97305 -0.39098 192 C 8 S Ryd( 3S) 0.00132 0.99278 193 C 8 S Ryd( 4S) 0.00021 1.55595 194 C 8 S Ryd( 5S) 0.00002 20.82356 195 C 8 px Val( 2p) 1.06213 -0.24592 196 C 8 px Ryd( 4p) 0.00436 0.76720 197 C 8 px Ryd( 3p) 0.00042 0.47621 198 C 8 px Ryd( 5p) 0.00014 3.34408 199 C 8 py Val( 2p) 1.14284 -0.25519 200 C 8 py Ryd( 4p) 0.00557 0.83306 201 C 8 py Ryd( 3p) 0.00036 0.28409 202 C 8 py Ryd( 5p) 0.00008 3.29650 203 C 8 pz Val( 2p) 0.82216 -0.30603 204 C 8 pz Ryd( 4p) 0.00171 0.36772 205 C 8 pz Ryd( 3p) 0.00027 0.35966 206 C 8 pz Ryd( 5p) 0.00004 2.57783 207 C 8 dxy Ryd( 3d) 0.00081 1.66792 208 C 8 dxy Ryd( 4d) 0.00055 3.45991 209 C 8 dxz Ryd( 3d) 0.00069 1.21442 210 C 8 dxz Ryd( 4d) 0.00014 3.05860 211 C 8 dyz Ryd( 3d) 0.00040 1.10996 212 C 8 dyz Ryd( 4d) 0.00010 2.96087 213 C 8 dx2y2 Ryd( 3d) 0.00097 2.01309 214 C 8 dx2y2 Ryd( 4d) 0.00043 3.49523 215 C 8 dz2 Ryd( 3d) 0.00147 1.49758 216 C 8 dz2 Ryd( 4d) 0.00010 3.18045 217 C 9 S Cor( 1S) 1.99900 -10.22613 218 C 9 S Val( 2S) 0.96185 -0.36889 219 C 9 S Ryd( 3S) 0.00190 0.95412 220 C 9 S Ryd( 4S) 0.00011 1.17241 221 C 9 S Ryd( 5S) 0.00001 21.03451 222 C 9 px Val( 2p) 1.14354 -0.26747 223 C 9 px Ryd( 4p) 0.00466 1.06173 224 C 9 px Ryd( 3p) 0.00033 0.56126 225 C 9 px Ryd( 5p) 0.00013 3.15300 226 C 9 py Val( 2p) 1.12882 -0.25451 227 C 9 py Ryd( 4p) 0.00548 0.88180 228 C 9 py Ryd( 3p) 0.00031 0.38411 229 C 9 py Ryd( 5p) 0.00009 3.17677 230 C 9 pz Val( 2p) 1.00421 -0.30577 231 C 9 pz Ryd( 4p) 0.00082 0.39938 232 C 9 pz Ryd( 3p) 0.00036 0.23469 233 C 9 pz Ryd( 5p) 0.00005 2.61537 234 C 9 dxy Ryd( 3d) 0.00084 1.83666 235 C 9 dxy Ryd( 4d) 0.00071 3.49847 236 C 9 dxz Ryd( 3d) 0.00068 1.16453 237 C 9 dxz Ryd( 4d) 0.00008 2.96626 238 C 9 dyz Ryd( 3d) 0.00053 1.11018 239 C 9 dyz Ryd( 4d) 0.00006 2.93077 240 C 9 dx2y2 Ryd( 3d) 0.00104 1.97242 241 C 9 dx2y2 Ryd( 4d) 0.00034 3.43481 242 C 9 dz2 Ryd( 3d) 0.00146 1.56498 243 C 9 dz2 Ryd( 4d) 0.00006 3.19261 244 H 10 S Val( 1S) 0.71734 -0.09186 245 H 10 S Ryd( 2S) 0.00114 1.27899 246 H 10 S Ryd( 3S) 0.00015 1.45719 247 H 10 px Ryd( 2p) 0.00020 2.58301 248 H 10 py Ryd( 2p) 0.00024 2.68915 249 H 10 pz Ryd( 2p) 0.00020 1.81792 250 H 11 S Val( 1S) 0.73871 -0.10899 251 H 11 S Ryd( 2S) 0.00087 1.17224 252 H 11 S Ryd( 3S) 0.00013 1.53805 253 H 11 px Ryd( 2p) 0.00009 2.45243 254 H 11 py Ryd( 2p) 0.00038 2.69015 255 H 11 pz Ryd( 2p) 0.00016 1.80140 256 N 12 S Cor( 1S) 1.99956 -14.57443 257 N 12 S Val( 2S) 1.09410 -0.69313 258 N 12 S Ryd( 4S) 0.00707 0.97937 259 N 12 S Ryd( 3S) 0.00039 0.83015 260 N 12 S Ryd( 5S) 0.00001 34.92392 261 N 12 px Val( 2p) 1.16825 -0.46163 262 N 12 px Ryd( 4p) 0.00823 0.71498 263 N 12 px Ryd( 3p) 0.00122 0.51819 264 N 12 px Ryd( 5p) 0.00003 3.82578 265 N 12 py Val( 2p) 1.00267 -0.42091 266 N 12 py Ryd( 4p) 0.01924 0.83901 267 N 12 py Ryd( 3p) 0.00020 0.39479 268 N 12 py Ryd( 5p) 0.00004 4.42932 269 N 12 pz Val( 2p) 1.15694 -0.47255 270 N 12 pz Ryd( 4p) 0.00481 0.62280 271 N 12 pz Ryd( 3p) 0.00073 0.42246 272 N 12 pz Ryd( 5p) 0.00004 3.65073 273 N 12 dxy Ryd( 3d) 0.00461 2.16264 274 N 12 dxy Ryd( 4d) 0.00010 4.56197 275 N 12 dxz Ryd( 3d) 0.00061 1.71023 276 N 12 dxz Ryd( 4d) 0.00010 4.40164 277 N 12 dyz Ryd( 3d) 0.00447 1.95839 278 N 12 dyz Ryd( 4d) 0.00005 4.39616 279 N 12 dx2y2 Ryd( 3d) 0.00381 2.22961 280 N 12 dx2y2 Ryd( 4d) 0.00007 4.65270 281 N 12 dz2 Ryd( 3d) 0.00137 1.82642 282 N 12 dz2 Ryd( 4d) 0.00007 4.40598 283 O 13 S Cor( 1S) 1.99978 -19.10050 284 O 13 S Val( 2S) 1.74175 -1.06215 285 O 13 S Ryd( 3S) 0.00156 1.16395 286 O 13 S Ryd( 4S) 0.00020 1.79427 287 O 13 S Ryd( 5S) 0.00000 49.22656 288 O 13 px Val( 2p) 1.68754 -0.44524 289 O 13 px Ryd( 3p) 0.00246 0.61619 290 O 13 px Ryd( 4p) 0.00015 0.84701 291 O 13 px Ryd( 5p) 0.00001 4.85930 292 O 13 py Val( 2p) 1.33568 -0.42618 293 O 13 py Ryd( 3p) 0.00165 0.59477 294 O 13 py Ryd( 4p) 0.00013 0.80610 295 O 13 py Ryd( 5p) 0.00007 5.13227 296 O 13 pz Val( 2p) 1.52828 -0.44157 297 O 13 pz Ryd( 3p) 0.00211 0.52373 298 O 13 pz Ryd( 4p) 0.00013 0.80542 299 O 13 pz Ryd( 5p) 0.00000 4.75887 300 O 13 dxy Ryd( 3d) 0.00388 1.86793 301 O 13 dxy Ryd( 4d) 0.00003 6.82034 302 O 13 dxz Ryd( 3d) 0.00078 1.50977 303 O 13 dxz Ryd( 4d) 0.00001 6.55559 304 O 13 dyz Ryd( 3d) 0.00376 1.74151 305 O 13 dyz Ryd( 4d) 0.00004 6.74208 306 O 13 dx2y2 Ryd( 3d) 0.00459 1.93127 307 O 13 dx2y2 Ryd( 4d) 0.00004 6.83412 308 O 13 dz2 Ryd( 3d) 0.00166 1.64075 309 O 13 dz2 Ryd( 4d) 0.00001 6.63343 310 O 14 S Cor( 1S) 1.99978 -19.10137 311 O 14 S Val( 2S) 1.74221 -1.06252 312 O 14 S Ryd( 3S) 0.00169 1.14995 313 O 14 S Ryd( 4S) 0.00018 1.81135 314 O 14 S Ryd( 5S) 0.00000 49.18952 315 O 14 px Val( 2p) 1.62667 -0.44221 316 O 14 px Ryd( 3p) 0.00212 0.60373 317 O 14 px Ryd( 4p) 0.00014 0.79733 318 O 14 px Ryd( 5p) 0.00002 4.91137 319 O 14 py Val( 2p) 1.45635 -0.43301 320 O 14 py Ryd( 3p) 0.00224 0.58775 321 O 14 py Ryd( 4p) 0.00015 0.85611 322 O 14 py Ryd( 5p) 0.00006 5.08294 323 O 14 pz Val( 2p) 1.47004 -0.43893 324 O 14 pz Ryd( 3p) 0.00172 0.52518 325 O 14 pz Ryd( 4p) 0.00013 0.76581 326 O 14 pz Ryd( 5p) 0.00001 4.81205 327 O 14 dxy Ryd( 3d) 0.00354 1.85926 328 O 14 dxy Ryd( 4d) 0.00003 6.78077 329 O 14 dxz Ryd( 3d) 0.00162 1.60279 330 O 14 dxz Ryd( 4d) 0.00001 6.62549 331 O 14 dyz Ryd( 3d) 0.00304 1.74764 332 O 14 dyz Ryd( 4d) 0.00002 6.71156 333 O 14 dx2y2 Ryd( 3d) 0.00404 1.85046 334 O 14 dx2y2 Ryd( 4d) 0.00004 6.81857 335 O 14 dz2 Ryd( 3d) 0.00229 1.62734 336 O 14 dz2 Ryd( 4d) 0.00003 6.63810 337 H 15 S Val( 1S) 0.69166 -0.15747 338 H 15 S Ryd( 2S) 0.00106 0.68385 339 H 15 S Ryd( 3S) 0.00006 1.86602 340 H 15 px Ryd( 2p) 0.00012 2.18920 341 H 15 py Ryd( 2p) 0.00015 2.09460 342 H 15 pz Ryd( 2p) 0.00036 2.65498 343 H 16 S Val( 1S) 0.73812 -0.11371 344 H 16 S Ryd( 2S) 0.00082 1.16270 345 H 16 S Ryd( 3S) 0.00014 1.50945 346 H 16 px Ryd( 2p) 0.00017 2.52284 347 H 16 py Ryd( 2p) 0.00030 2.60745 348 H 16 pz Ryd( 2p) 0.00017 1.80349 349 H 17 S Val( 1S) 0.76004 -0.14210 350 H 17 S Ryd( 2S) 0.00066 1.27808 351 H 17 S Ryd( 3S) 0.00013 1.42267 352 H 17 px Ryd( 2p) 0.00007 2.47053 353 H 17 py Ryd( 2p) 0.00039 2.66579 354 H 17 pz Ryd( 2p) 0.00022 1.77750 355 H 18 S Val( 1S) 0.58392 -0.12990 356 H 18 S Ryd( 2S) 0.00147 0.47866 357 H 18 S Ryd( 3S) 0.00035 1.98170 358 H 18 px Ryd( 2p) 0.00014 2.27399 359 H 18 py Ryd( 2p) 0.00031 2.74603 360 H 18 pz Ryd( 2p) 0.00046 1.73125 361 O 19 S Cor( 1S) 1.99972 -19.01851 362 O 19 S Val( 2S) 1.68983 -1.07198 363 O 19 S Ryd( 4S) 0.00096 1.43842 364 O 19 S Ryd( 3S) 0.00010 1.15866 365 O 19 S Ryd( 5S) 0.00000 49.32722 366 O 19 px Val( 2p) 1.82626 -0.44149 367 O 19 px Ryd( 4p) 0.00265 0.84315 368 O 19 px Ryd( 3p) 0.00020 0.81493 369 O 19 px Ryd( 5p) 0.00001 5.00790 370 O 19 py Val( 2p) 1.59096 -0.48748 371 O 19 py Ryd( 3p) 0.00039 0.65559 372 O 19 py Ryd( 4p) 0.00013 0.96801 373 O 19 py Ryd( 5p) 0.00008 5.38268 374 O 19 pz Val( 2p) 1.37231 -0.42686 375 O 19 pz Ryd( 3p) 0.00073 0.49548 376 O 19 pz Ryd( 4p) 0.00009 0.69137 377 O 19 pz Ryd( 5p) 0.00001 4.82498 378 O 19 dxy Ryd( 3d) 0.00640 1.66800 379 O 19 dxy Ryd( 4d) 0.00008 6.83250 380 O 19 dxz Ryd( 3d) 0.00013 1.33362 381 O 19 dxz Ryd( 4d) 0.00001 6.56496 382 O 19 dyz Ryd( 3d) 0.00612 1.46069 383 O 19 dyz Ryd( 4d) 0.00002 6.70427 384 O 19 dx2y2 Ryd( 3d) 0.00723 1.86463 385 O 19 dx2y2 Ryd( 4d) 0.00003 6.83440 386 O 19 dz2 Ryd( 3d) 0.00253 1.55935 387 O 19 dz2 Ryd( 4d) 0.00001 6.69492 388 H 20 S Val( 1S) 0.73545 -0.09653 389 H 20 S Ryd( 2S) 0.00057 0.81244 390 H 20 S Ryd( 3S) 0.00009 1.69717 391 H 20 px Ryd( 2p) 0.00017 2.37075 392 H 20 py Ryd( 2p) 0.00019 2.21443 393 H 20 pz Ryd( 2p) 0.00014 1.75799 394 H 21 S Val( 1S) 0.75484 -0.12918 395 H 21 S Ryd( 2S) 0.00067 0.45618 396 H 21 S Ryd( 3S) 0.00010 2.04194 397 H 21 px Ryd( 2p) 0.00012 1.86970 398 H 21 py Ryd( 2p) 0.00015 2.12770 399 H 21 pz Ryd( 2p) 0.00017 2.26181 400 H 22 S Val( 1S) 0.75398 -0.12865 401 H 22 S Ryd( 2S) 0.00067 0.45741 402 H 22 S Ryd( 3S) 0.00010 2.04037 403 H 22 px Ryd( 2p) 0.00011 1.82774 404 H 22 py Ryd( 2p) 0.00014 2.03297 405 H 22 pz Ryd( 2p) 0.00019 2.39856 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 9 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom N 12 Population inversion found on atom O 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68153 1.99925 4.67034 0.01194 6.68153 C 2 0.72565 1.99944 3.23954 0.03537 5.27435 N 3 -0.54978 1.99923 5.53157 0.01899 7.54978 C 4 0.36236 1.99913 3.61639 0.02212 5.63764 C 5 -0.24783 1.99901 4.22938 0.01944 6.24783 C 6 -0.03449 1.99910 4.01414 0.02125 6.03449 C 7 -0.18854 1.99896 4.16548 0.02410 6.18854 C 8 -0.01944 1.99911 4.00018 0.02015 6.01944 C 9 -0.25744 1.99900 4.23842 0.02002 6.25744 H 10 0.28074 0.00000 0.71734 0.00192 0.71926 H 11 0.25965 0.00000 0.73871 0.00163 0.74035 N 12 0.52120 1.99956 4.42196 0.05727 6.47880 O 13 -0.31630 1.99978 6.29324 0.02328 8.31630 O 14 -0.31816 1.99978 6.29526 0.02312 8.31816 H 15 0.30659 0.00000 0.69166 0.00175 0.69341 H 16 0.26028 0.00000 0.73812 0.00160 0.73972 H 17 0.23849 0.00000 0.76004 0.00147 0.76151 H 18 0.41335 0.00000 0.58392 0.00273 0.58665 O 19 -0.50698 1.99972 6.47936 0.02791 8.50698 H 20 0.26339 0.00000 0.73545 0.00116 0.73661 H 21 0.24395 0.00000 0.75484 0.00121 0.75605 H 22 0.24481 0.00000 0.75398 0.00120 0.75519 ======================================================================= * Total * 1.00000 25.99106 67.66931 0.33963 94.00000 Natural Population -------------------------------------------------------- Core 25.99106 ( 99.9656% of 26) Valence 67.66931 ( 99.5137% of 68) Natural Minimal Basis 93.66037 ( 99.6387% of 94) Natural Rydberg Basis 0.33963 ( 0.3613% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.55)3d( 0.01) C 2 [core]2S( 0.81)2p( 2.43)4p( 0.02)4d( 0.01) N 3 [core]2S( 1.28)2p( 4.26)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.86)2p( 2.76)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.27)4p( 0.01) C 6 [core]2S( 0.97)2p( 3.04)4p( 0.01) C 7 [core]2S( 1.00)2p( 3.17)3p( 0.01)3d( 0.01)4p( 0.01) C 8 [core]2S( 0.97)2p( 3.03)4p( 0.01) C 9 [core]2S( 0.96)2p( 3.28)4p( 0.01) H 10 1S( 0.72) H 11 1S( 0.74) N 12 [core]2S( 1.09)2p( 3.33)4S( 0.01)3d( 0.01)4p( 0.03) O 13 [core]2S( 1.74)2p( 4.55)3p( 0.01)3d( 0.01) O 14 [core]2S( 1.74)2p( 4.55)3p( 0.01)3d( 0.01) H 15 1S( 0.69) H 16 1S( 0.74) H 17 1S( 0.76) H 18 1S( 0.58) O 19 [core]2S( 1.69)2p( 4.79)3d( 0.02) H 20 1S( 0.74) H 21 1S( 0.75) H 22 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 89.18877 4.81123 13 26 0 8 9 8 0.74 2(2) 1.90 89.18877 4.81123 13 26 0 8 9 8 0.74 3(1) 1.80 90.26539 3.73461 13 25 0 9 3 7 0.74 4(2) 1.80 90.26539 3.73461 13 25 0 9 3 7 0.74 5(1) 1.70 91.78159 2.21841 13 27 0 7 1 5 0.56 6(2) 1.70 91.76137 2.23863 13 27 0 7 1 5 0.56 7(3) 1.70 91.78159 2.21841 13 27 0 7 1 5 0.56 8(1) 1.60 91.78159 2.21841 13 27 0 7 1 5 0.56 9(2) 1.60 91.76137 2.23863 13 27 0 7 1 5 0.56 10(3) 1.60 91.78159 2.21841 13 27 0 7 1 5 0.56 11(1) 1.50 91.42443 2.57557 13 26 0 8 1 5 0.56 12(2) 1.50 91.40421 2.59579 13 26 0 8 1 5 0.56 13(3) 1.50 91.42443 2.57557 13 26 0 8 1 5 0.56 14(1) 1.70 91.78159 2.21841 13 27 0 7 1 5 0.56 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 9 -------------------------------------------------------- Core 25.99105 ( 99.966% of 26) Valence Lewis 65.79053 ( 96.751% of 68) ================== ============================ Total Lewis 91.78159 ( 97.640% of 94) ----------------------------------------------------- Valence non-Lewis 2.01140 ( 2.140% of 94) Rydberg non-Lewis 0.20701 ( 0.220% of 94) ================== ============================ Total non-Lewis 2.21841 ( 2.360% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98547) BD ( 1) C 1 - C 2 ( 49.06%) 0.7004* C 1 s( 26.86%)p 2.72( 72.95%)d 0.01( 0.19%) 0.0003 0.5182 0.0102 -0.0053 0.0001 0.7531 -0.0123 -0.0106 -0.0028 -0.3840 0.0101 0.0035 0.0003 0.1199 -0.0022 -0.0016 -0.0004 -0.0281 -0.0003 0.0094 -0.0001 -0.0042 -0.0002 0.0255 -0.0020 -0.0191 -0.0008 ( 50.94%) 0.7137* C 2 s( 39.99%)p 1.50( 59.98%)d 0.00( 0.03%) -0.0001 0.6319 0.0231 -0.0018 0.0010 -0.6892 -0.0061 0.0067 0.0056 0.3353 0.0228 -0.0104 -0.0013 -0.1079 -0.0018 0.0015 0.0008 -0.0158 0.0020 0.0023 -0.0010 -0.0019 0.0004 0.0071 -0.0031 -0.0020 0.0022 2. (1.98224) BD ( 1) C 1 - H 20 ( 62.98%) 0.7936* C 1 s( 25.28%)p 2.95( 74.64%)d 0.00( 0.08%) -0.0001 0.5028 -0.0011 0.0029 0.0004 -0.6348 0.0038 -0.0062 -0.0005 -0.5836 -0.0168 -0.0007 -0.0007 -0.0499 0.0014 -0.0007 -0.0000 0.0198 0.0080 0.0020 -0.0001 0.0005 0.0010 -0.0063 0.0010 -0.0174 -0.0009 ( 37.02%) 0.6084* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0002 0.0004 0.0109 0.0110 0.0008 3. (1.96578) BD ( 1) C 1 - H 21 ( 61.74%) 0.7858* C 1 s( 23.92%)p 3.17( 75.94%)d 0.01( 0.13%) -0.0001 0.4891 -0.0031 0.0012 -0.0002 -0.1639 0.0203 -0.0034 0.0010 0.5428 0.0020 0.0016 -0.0001 0.6614 0.0057 0.0003 0.0016 -0.0017 -0.0014 0.0079 -0.0083 0.0287 0.0024 -0.0107 -0.0012 0.0161 0.0006 ( 38.26%) 0.6185* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 0.0045 -0.0087 -0.0112 4. (1.96542) BD ( 1) C 1 - H 22 ( 61.78%) 0.7860* C 1 s( 23.91%)p 3.18( 75.96%)d 0.01( 0.13%) -0.0001 0.4889 -0.0031 0.0013 -0.0002 0.0185 0.0210 -0.0031 0.0014 0.4638 0.0017 0.0016 -0.0002 -0.7373 -0.0006 -0.0014 -0.0012 0.0040 0.0001 -0.0173 0.0066 -0.0261 -0.0022 -0.0043 -0.0029 0.0157 0.0045 ( 38.22%) 0.6182* H 22 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 0.0013 -0.0074 0.0129 5. (1.98839) BD ( 1) C 2 - N 3 ( 34.22%) 0.5850* C 2 s( 26.55%)p 2.76( 73.34%)d 0.00( 0.11%) 0.0001 0.5152 -0.0003 0.0089 0.0003 0.6990 -0.0043 -0.0036 -0.0080 0.4897 -0.0218 -0.0027 -0.0051 0.0656 0.0005 -0.0004 -0.0008 0.0294 -0.0025 0.0018 -0.0019 0.0033 0.0004 0.0080 0.0001 -0.0101 0.0084 ( 65.78%) 0.8110* N 3 s( 33.97%)p 1.94( 65.94%)d 0.00( 0.10%) -0.0001 0.5828 -0.0031 0.0020 -0.0001 -0.6074 -0.0011 0.0081 0.0020 -0.5357 -0.0139 0.0063 0.0006 -0.0556 0.0004 0.0007 0.0002 0.0245 0.0008 0.0030 -0.0004 0.0016 0.0003 -0.0007 0.0009 -0.0190 0.0022 6. (1.99525) BD ( 1) C 2 - O 19 ( 34.52%) 0.5875* C 2 s( 33.50%)p 1.98( 66.39%)d 0.00( 0.11%) 0.0000 0.5774 -0.0390 -0.0051 -0.0029 0.1319 0.0025 -0.0026 -0.0029 -0.7997 0.0599 0.0112 -0.0009 0.0574 -0.0029 -0.0010 -0.0003 -0.0122 0.0014 0.0003 -0.0007 -0.0042 0.0009 -0.0264 0.0049 -0.0135 0.0054 ( 65.48%) 0.8092* O 19 s( 42.98%)p 1.31( 56.46%)d 0.01( 0.56%) 0.0000 0.6555 -0.0115 -0.0033 -0.0002 -0.0981 0.0033 -0.0005 0.0001 0.7429 -0.0121 0.0022 -0.0016 -0.0537 0.0010 -0.0003 0.0001 -0.0152 -0.0013 0.0008 0.0001 -0.0088 -0.0005 -0.0629 -0.0034 -0.0363 -0.0018 7. (1.97987) BD ( 2) C 2 - O 19 ( 33.19%) 0.5761* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 0.0012 -0.0002 -0.0001 -0.0000 -0.1291 -0.0037 -0.0018 -0.0025 0.0506 0.0016 0.0006 0.0009 0.9890 0.0271 0.0129 0.0174 0.0052 0.0006 0.0104 0.0051 -0.0357 -0.0022 0.0004 -0.0005 0.0058 0.0015 ( 66.81%) 0.8174* O 19 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) -0.0000 0.0014 0.0001 0.0001 -0.0000 -0.1286 0.0018 -0.0005 0.0003 0.0531 -0.0007 0.0002 -0.0001 0.9879 -0.0131 0.0052 -0.0026 -0.0087 -0.0001 -0.0038 -0.0008 0.0651 0.0004 -0.0030 0.0001 -0.0070 -0.0002 8. (1.98983) BD ( 1) N 3 - C 4 ( 61.50%) 0.7842* N 3 s( 40.05%)p 1.49( 59.82%)d 0.00( 0.13%) -0.0000 0.6327 0.0138 0.0011 0.0003 0.7465 -0.0071 -0.0070 0.0037 -0.1693 -0.0040 0.0014 -0.0014 0.1106 -0.0008 -0.0008 0.0005 -0.0110 -0.0015 0.0088 0.0006 -0.0022 0.0000 0.0239 0.0042 -0.0221 0.0003 ( 38.50%) 0.6205* C 4 s( 29.50%)p 2.39( 70.41%)d 0.00( 0.10%) -0.0000 0.5423 -0.0302 0.0024 -0.0001 -0.8210 0.0300 0.0051 -0.0006 0.1316 -0.0111 -0.0008 0.0004 -0.1082 0.0042 0.0008 -0.0000 -0.0072 0.0050 0.0062 -0.0034 -0.0011 0.0005 0.0205 -0.0138 -0.0134 0.0058 9. (1.89754) BD ( 2) N 3 - C 4 ( 75.87%) 0.8711* N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0039 -0.0004 0.0003 -0.0000 -0.1333 0.0007 -0.0020 -0.0001 0.0441 -0.0002 0.0008 0.0000 0.9898 -0.0043 0.0188 -0.0003 0.0009 0.0002 0.0125 0.0024 -0.0025 -0.0005 -0.0016 -0.0004 0.0034 0.0006 ( 24.13%) 0.4912* C 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 -0.0014 0.0000 0.0004 0.0002 -0.1252 0.0017 -0.0034 -0.0010 0.0389 -0.0004 0.0017 0.0004 0.9902 -0.0150 0.0240 0.0080 -0.0024 0.0011 -0.0331 0.0132 0.0083 -0.0017 0.0038 -0.0020 -0.0080 0.0036 10. (1.98278) BD ( 1) N 3 - H 18 ( 71.15%) 0.8435* N 3 s( 25.85%)p 2.86( 74.04%)d 0.00( 0.12%) -0.0004 0.5083 -0.0062 -0.0035 -0.0002 -0.2337 0.0109 0.0019 -0.0002 0.8253 -0.0025 -0.0086 -0.0009 -0.0662 0.0017 0.0007 0.0000 -0.0076 -0.0032 0.0026 -0.0012 -0.0037 -0.0005 -0.0226 -0.0051 -0.0230 0.0028 ( 28.85%) 0.5372* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0054 0.0018 0.0053 -0.0197 0.0015 11. (1.97223) BD ( 1) C 4 - C 5 ( 51.55%) 0.7180* C 4 s( 34.31%)p 1.91( 65.63%)d 0.00( 0.06%) -0.0001 0.5857 0.0076 -0.0011 -0.0004 0.4861 0.0282 -0.0055 -0.0011 0.6463 0.0001 -0.0056 -0.0016 0.0369 0.0036 -0.0006 -0.0002 0.0124 -0.0100 0.0014 0.0014 -0.0001 -0.0016 -0.0098 0.0003 -0.0139 -0.0043 ( 48.45%) 0.6960* C 5 s( 32.32%)p 2.09( 67.54%)d 0.00( 0.15%) 0.0002 0.5685 -0.0046 -0.0019 0.0012 -0.5196 0.0263 0.0060 0.0032 -0.6354 -0.0117 0.0099 -0.0004 -0.0239 0.0040 0.0004 0.0003 0.0197 0.0101 0.0040 -0.0014 -0.0007 0.0015 -0.0098 -0.0022 -0.0289 0.0034 12. (1.97220) BD ( 1) C 4 - C 9 ( 51.96%) 0.7209* C 4 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) -0.0000 0.6002 0.0111 -0.0014 0.0002 0.2679 0.0186 -0.0013 -0.0003 -0.7502 -0.0067 0.0068 0.0012 0.0642 0.0028 -0.0005 -0.0002 -0.0055 0.0072 0.0013 0.0013 -0.0015 0.0010 -0.0120 0.0073 -0.0115 -0.0029 ( 48.04%) 0.6931* C 9 s( 31.48%)p 2.17( 68.37%)d 0.00( 0.15%) 0.0001 0.5610 0.0069 -0.0020 0.0009 -0.3367 0.0269 0.0033 0.0026 0.7530 0.0053 -0.0108 0.0002 -0.0499 0.0035 0.0008 0.0002 -0.0124 -0.0075 0.0039 -0.0012 -0.0030 -0.0010 -0.0204 -0.0064 -0.0277 0.0031 13. (1.98015) BD ( 1) C 5 - C 6 ( 50.75%) 0.7124* C 5 s( 38.12%)p 1.62( 61.78%)d 0.00( 0.10%) 0.0000 0.6170 -0.0216 0.0008 -0.0001 0.7739 -0.0211 -0.0096 0.0019 -0.0843 -0.0352 0.0033 -0.0013 0.1002 -0.0007 -0.0016 0.0006 -0.0109 -0.0031 0.0074 0.0014 -0.0030 0.0006 0.0133 0.0122 -0.0226 0.0002 ( 49.25%) 0.7018* C 6 s( 37.96%)p 1.63( 61.92%)d 0.00( 0.12%) 0.0000 0.6158 -0.0197 0.0010 0.0013 -0.7736 0.0132 -0.0101 -0.0031 0.0967 -0.0421 -0.0045 -0.0012 -0.0967 0.0060 -0.0003 -0.0011 0.0009 -0.0031 0.0067 0.0017 -0.0026 0.0011 0.0226 0.0099 -0.0228 0.0013 14. (1.79065) BD ( 2) C 5 - C 6 ( 55.70%) 0.7463* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 0.0028 0.0012 0.0003 0.0003 -0.1232 -0.0005 -0.0001 -0.0006 0.0661 -0.0008 0.0016 -0.0002 0.9897 0.0097 0.0126 0.0044 0.0025 0.0009 0.0141 0.0060 -0.0193 0.0018 -0.0005 -0.0007 0.0054 0.0008 ( 44.30%) 0.6656* C 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0001 -0.0064 0.0006 0.0021 0.0002 -0.1191 -0.0006 0.0003 0.0008 0.0790 0.0037 -0.0009 0.0001 0.9891 0.0082 -0.0115 0.0036 0.0004 -0.0008 -0.0275 -0.0064 -0.0110 0.0054 0.0033 0.0003 -0.0009 -0.0035 15. (1.97498) BD ( 1) C 5 - H 17 ( 61.96%) 0.7872* C 5 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.05%) -0.0004 0.5420 0.0212 0.0006 -0.0010 -0.3369 -0.0196 0.0019 0.0006 0.7632 0.0060 0.0046 -0.0031 -0.0944 -0.0028 -0.0002 0.0002 -0.0113 -0.0075 0.0028 -0.0002 -0.0033 -0.0018 -0.0058 -0.0087 -0.0118 -0.0021 ( 38.04%) 0.6168* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 0.0065 -0.0199 0.0023 16. (1.97626) BD ( 1) C 6 - C 7 ( 48.00%) 0.6928* C 6 s( 31.97%)p 2.12( 67.90%)d 0.00( 0.13%) 0.0001 0.5654 -0.0019 -0.0045 -0.0004 0.3448 -0.0286 0.0023 -0.0024 -0.7403 -0.0099 -0.0130 0.0022 0.1044 -0.0081 0.0012 0.0011 -0.0083 -0.0070 0.0017 -0.0004 -0.0060 -0.0004 -0.0194 -0.0039 -0.0262 0.0045 ( 52.00%) 0.7211* C 7 s( 30.95%)p 2.23( 68.97%)d 0.00( 0.08%) 0.0001 0.5561 0.0134 -0.0031 -0.0001 -0.3105 -0.0152 0.0040 0.0004 0.7536 -0.0145 -0.0059 -0.0027 -0.1575 -0.0063 0.0034 -0.0015 -0.0144 -0.0041 0.0082 -0.0012 -0.0078 -0.0012 -0.0144 -0.0052 -0.0156 0.0023 17. (1.97390) BD ( 1) C 6 - H 16 ( 62.97%) 0.7935* C 6 s( 29.91%)p 2.34( 70.04%)d 0.00( 0.05%) -0.0003 0.5467 0.0166 0.0029 -0.0008 0.5153 0.0095 -0.0023 -0.0019 0.6591 0.0103 -0.0057 -0.0006 0.0129 0.0038 -0.0015 0.0007 0.0147 0.0098 0.0024 -0.0021 0.0013 0.0003 -0.0052 -0.0025 -0.0105 -0.0026 ( 37.03%) 0.6085* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 0.0004 -0.0128 -0.0175 0.0006 18. (1.97600) BD ( 1) C 7 - C 8 ( 52.26%) 0.7229* C 7 s( 30.97%)p 2.23( 68.95%)d 0.00( 0.09%) 0.0001 0.5563 0.0130 -0.0033 -0.0001 -0.5050 -0.0103 0.0051 0.0010 -0.6459 0.0172 0.0049 0.0023 -0.1294 -0.0064 0.0036 -0.0017 0.0206 0.0061 0.0090 -0.0009 0.0041 0.0013 -0.0049 -0.0022 -0.0160 0.0021 ( 47.74%) 0.6909* C 8 s( 31.96%)p 2.13( 67.92%)d 0.00( 0.12%) 0.0001 0.5653 -0.0049 -0.0040 -0.0008 0.5264 -0.0250 0.0056 -0.0031 0.6282 0.0150 0.0115 -0.0014 0.0795 -0.0080 0.0008 0.0012 0.0174 0.0082 0.0021 -0.0005 0.0031 0.0007 -0.0125 0.0001 -0.0258 0.0042 19. (1.96532) BD ( 1) C 7 - N 12 ( 38.51%) 0.6205* C 7 s( 17.81%)p 4.61( 82.03%)d 0.01( 0.17%) -0.0002 0.4219 -0.0000 0.0052 0.0007 0.7392 -0.0028 0.0059 -0.0024 -0.1129 0.0011 -0.0007 0.0006 -0.5109 -0.0003 -0.0023 -0.0010 -0.0069 -0.0014 -0.0329 0.0003 0.0055 0.0001 0.0217 0.0046 -0.0009 0.0016 ( 61.49%) 0.7842* N 12 s( 31.16%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0003 0.5559 0.0505 0.0006 0.0003 -0.7020 -0.0253 0.0206 0.0004 0.1114 0.0031 -0.0028 -0.0001 0.4261 0.0095 -0.0098 0.0002 -0.0040 -0.0001 -0.0080 -0.0024 0.0046 0.0000 0.0191 -0.0002 0.0048 -0.0007 20. (1.90379) BD ( 1) C 7 - H 15 ( 64.31%) 0.8019* C 7 s( 20.33%)p 3.91( 79.56%)d 0.01( 0.11%) -0.0001 0.4504 -0.0200 0.0051 -0.0003 0.3157 0.0086 0.0008 0.0003 -0.0271 -0.0008 -0.0000 0.0003 0.8337 0.0065 0.0039 0.0046 -0.0007 0.0000 0.0179 0.0021 -0.0018 -0.0002 0.0031 0.0005 0.0274 0.0012 ( 35.69%) 0.5974* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0000 -0.0055 0.0006 -0.0192 21. (1.97990) BD ( 1) C 8 - C 9 ( 49.37%) 0.7026* C 8 s( 38.15%)p 1.62( 61.73%)d 0.00( 0.12%) 0.0000 0.6175 -0.0158 0.0004 0.0017 -0.7721 0.0210 -0.0088 -0.0028 0.1027 0.0369 0.0070 0.0013 -0.0931 0.0037 -0.0007 -0.0010 -0.0122 -0.0020 0.0072 0.0013 -0.0000 -0.0009 0.0190 0.0100 -0.0225 0.0014 ( 50.63%) 0.7116* C 9 s( 37.28%)p 1.68( 62.62%)d 0.00( 0.10%) 0.0000 0.6101 0.0233 0.0017 -0.0002 0.7766 -0.0133 -0.0090 0.0014 -0.1006 0.0402 -0.0036 0.0007 0.1049 -0.0025 -0.0012 0.0004 0.0027 -0.0022 0.0074 0.0014 0.0000 -0.0002 0.0182 0.0120 -0.0216 0.0001 22. (1.75916) BD ( 2) C 8 - C 9 ( 44.60%) 0.6679* C 8 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) -0.0001 -0.0087 -0.0012 0.0018 0.0000 -0.1280 -0.0019 0.0011 0.0006 -0.0102 -0.0031 0.0005 -0.0001 0.9910 0.0095 -0.0116 0.0041 -0.0029 0.0004 -0.0233 -0.0072 0.0191 -0.0047 0.0018 0.0007 -0.0023 -0.0028 ( 55.40%) 0.7443* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0001 0.0015 -0.0009 -0.0001 0.0003 -0.1344 -0.0002 -0.0011 -0.0003 0.0044 0.0011 -0.0006 0.0005 0.9903 0.0099 0.0139 0.0048 -0.0016 -0.0002 0.0218 0.0033 0.0197 -0.0043 -0.0025 -0.0008 0.0045 0.0008 23. (1.97396) BD ( 1) C 8 - H 11 ( 62.95%) 0.7934* C 8 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) 0.0003 -0.5449 -0.0160 -0.0029 0.0008 -0.3282 -0.0080 0.0008 0.0014 0.7699 0.0105 -0.0058 -0.0011 -0.0392 -0.0036 0.0016 -0.0005 0.0103 0.0077 -0.0018 0.0015 0.0025 0.0003 0.0113 0.0072 0.0107 0.0024 ( 37.05%) 0.6087* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0004 0.0078 -0.0202 0.0003 24. (1.97320) BD ( 1) C 9 - H 10 ( 64.16%) 0.8010* C 9 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0004 -0.5576 0.0234 -0.0002 0.0005 0.5124 0.0116 -0.0020 -0.0034 0.6486 0.0070 0.0038 -0.0016 0.0675 0.0019 0.0001 -0.0003 -0.0147 -0.0088 -0.0030 0.0003 -0.0020 -0.0011 0.0007 0.0026 0.0126 0.0013 ( 35.84%) 0.5986* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0026 -0.0006 -0.0137 -0.0152 -0.0016 25. (1.99455) BD ( 1) N 12 - O 13 ( 48.41%) 0.6958* N 12 s( 30.67%)p 2.26( 69.22%)d 0.00( 0.10%) 0.0000 0.5532 -0.0272 -0.0003 -0.0003 0.1218 -0.0356 0.0016 -0.0018 -0.7549 0.0461 0.0055 0.0017 -0.3225 0.0085 -0.0069 -0.0008 -0.0110 -0.0051 -0.0029 -0.0000 0.0168 0.0017 -0.0202 -0.0065 -0.0111 -0.0038 ( 51.59%) 0.7182* O 13 s( 23.55%)p 3.23( 76.00%)d 0.02( 0.45%) 0.0000 0.4847 -0.0236 0.0056 -0.0001 -0.3860 0.0065 0.0022 0.0003 0.7685 -0.0292 -0.0073 0.0008 -0.1394 0.0018 -0.0043 0.0001 -0.0395 -0.0024 0.0009 -0.0002 -0.0005 0.0004 -0.0410 -0.0035 -0.0346 -0.0019 26. (1.98954) BD ( 2) N 12 - O 13 ( 41.24%) 0.6422* N 12 s( 3.84%)p24.97( 95.95%)d 0.05( 0.21%) -0.0001 0.1955 -0.0145 -0.0000 -0.0003 0.6047 0.0056 0.0076 0.0015 -0.0850 0.0123 -0.0016 0.0011 0.7648 0.0347 0.0142 0.0037 -0.0264 0.0010 0.0061 0.0006 -0.0362 0.0002 0.0005 -0.0003 -0.0075 -0.0029 ( 58.76%) 0.7666* O 13 s( 1.85%)p52.73( 97.80%)d 0.19( 0.34%) -0.0000 0.1360 -0.0070 0.0016 -0.0001 0.4251 -0.0055 0.0051 -0.0008 0.2805 -0.0095 -0.0028 0.0001 0.8475 -0.0090 0.0087 -0.0013 0.0154 0.0003 -0.0148 0.0002 0.0474 0.0012 -0.0266 -0.0008 0.0043 -0.0010 27. (1.99231) BD ( 1) N 12 - O 14 ( 48.46%) 0.6962* N 12 s( 34.28%)p 1.91( 65.61%)d 0.00( 0.11%) 0.0000 0.5847 -0.0312 -0.0006 -0.0005 0.3477 -0.0400 0.0013 -0.0017 0.6369 -0.0362 -0.0064 -0.0015 -0.3549 0.0258 -0.0026 0.0003 0.0158 0.0062 -0.0083 -0.0019 -0.0231 -0.0043 -0.0104 -0.0039 -0.0045 -0.0033 ( 51.54%) 0.7179* O 14 s( 24.30%)p 3.10( 75.25%)d 0.02( 0.45%) 0.0000 0.4923 -0.0243 0.0054 -0.0001 -0.4789 0.0108 0.0034 0.0002 -0.7148 0.0278 0.0061 -0.0007 0.1057 -0.0061 -0.0052 0.0002 0.0482 0.0030 -0.0134 -0.0010 -0.0240 -0.0018 -0.0249 -0.0022 -0.0280 -0.0014 28. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 29. (1.99944) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 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. (1.99923) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 31. (1.99913) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 -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 32. (1.99901) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0004 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 33. (1.99910) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 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 34. (1.99896) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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. (1.99911) CR ( 1) C 8 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 -0.0003 -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 36. (1.99900) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 -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 37. (1.99957) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -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 38. (1.99978) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 39. (1.99978) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 -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 40. (1.99972) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.97771) LP ( 1) O 13 s( 74.46%)p 0.34( 25.50%)d 0.00( 0.04%) -0.0004 0.8629 0.0081 -0.0013 0.0000 0.1135 -0.0029 0.0016 0.0008 -0.4909 0.0051 0.0014 -0.0015 -0.0324 0.0015 -0.0006 -0.0003 0.0086 0.0002 0.0021 0.0003 -0.0027 0.0000 0.0138 0.0006 0.0102 0.0004 42. (1.86236) LP ( 2) O 13 s( 0.16%)p99.99( 99.62%)d 1.47( 0.23%) 0.0001 0.0393 0.0038 0.0015 0.0001 0.8089 0.0099 -0.0021 -0.0005 0.2894 0.0081 -0.0004 -0.0012 -0.5078 -0.0088 -0.0006 -0.0001 0.0286 -0.0009 0.0146 -0.0008 -0.0199 0.0010 -0.0288 0.0022 -0.0052 0.0011 43. (1.97739) LP ( 1) O 14 s( 74.55%)p 0.34( 25.42%)d 0.00( 0.04%) -0.0004 0.8634 0.0082 -0.0012 0.0000 0.1915 -0.0036 0.0012 0.0009 0.4421 -0.0039 -0.0017 0.0013 -0.1481 0.0026 -0.0004 -0.0006 -0.0114 -0.0002 0.0057 0.0003 0.0088 0.0002 0.0087 0.0004 0.0076 0.0003 44. (1.86568) LP ( 2) O 14 s( 0.15%)p99.99( 99.63%)d 1.50( 0.22%) 0.0001 0.0383 0.0042 0.0008 0.0001 0.7434 0.0081 -0.0014 0.0000 -0.5312 -0.0113 0.0014 0.0016 -0.4016 -0.0058 -0.0002 -0.0005 -0.0125 -0.0002 0.0214 -0.0008 0.0044 0.0003 -0.0385 0.0024 -0.0105 0.0012 45. (1.40593) LP ( 3) O 14 s( 1.03%)p95.97( 98.65%)d 0.31( 0.32%) 0.0000 0.1013 -0.0047 0.0006 -0.0000 0.4218 0.0031 0.0042 -0.0008 -0.0797 0.0065 0.0026 -0.0005 0.8956 0.0019 0.0065 -0.0009 -0.0143 0.0008 -0.0184 0.0007 -0.0403 -0.0002 -0.0178 0.0002 0.0269 -0.0017 46. (1.97624) LP ( 1) O 19 s( 56.95%)p 0.75( 42.93%)d 0.00( 0.12%) -0.0005 0.7546 0.0067 0.0018 0.0001 0.1051 0.0000 -0.0040 0.0007 -0.6449 0.0007 -0.0019 -0.0047 0.0472 0.0000 -0.0002 0.0003 0.0055 0.0005 -0.0008 -0.0001 0.0040 0.0001 0.0288 0.0000 0.0185 0.0004 47. (1.84457) LP ( 2) O 19 s( 0.02%)p99.99( 99.64%)d13.88( 0.34%) -0.0000 0.0148 0.0006 0.0048 0.0000 -0.9793 -0.0146 0.0062 0.0003 -0.1509 0.0013 0.0000 0.0010 -0.1194 -0.0020 0.0006 0.0000 -0.0563 0.0026 0.0037 -0.0001 -0.0063 0.0003 0.0117 -0.0004 0.0045 -0.0005 48. (0.00172) RY*( 1) C 1 s( 2.37%)p40.19( 95.29%)d 0.99( 2.34%) 0.0000 0.0049 -0.0191 0.1525 0.0088 0.0119 -0.3508 0.0527 0.0196 0.0156 -0.9034 -0.0696 0.0729 0.0006 0.0017 0.0111 -0.0008 -0.0182 0.1324 0.0039 0.0073 0.0022 0.0139 0.0369 0.0374 0.0153 -0.0476 49. (0.00085) RY*( 2) C 1 s( 23.62%)p 1.66( 39.18%)d 1.58( 37.20%) 0.0000 0.0100 0.4551 0.1699 0.0062 -0.0104 -0.5561 0.0489 0.0972 0.0068 0.2476 0.0159 0.0336 -0.0016 -0.0874 0.0069 0.0121 -0.2394 0.0882 -0.0592 0.0254 -0.0589 0.0235 -0.5062 0.2061 0.0091 -0.0037 50. (0.00031) RY*( 3) C 1 s( 2.47%)p16.12( 39.88%)d23.30( 57.64%) 0.0000 0.0058 0.1376 -0.0727 -0.0226 -0.0350 -0.5552 0.0416 -0.1409 0.0250 0.1936 0.1323 -0.0812 -0.0061 -0.0733 -0.0042 -0.0126 -0.0723 -0.0431 0.1111 -0.0349 0.0233 -0.0203 0.6884 -0.2739 -0.0768 -0.0088 51. (0.00028) RY*( 4) C 1 s( 0.00%)p 1.00( 68.86%)d 0.45( 31.13%) 0.0000 -0.0001 -0.0005 0.0063 0.0005 0.0029 -0.0944 0.0259 -0.0248 -0.0013 0.0393 -0.0134 0.0103 -0.0187 0.7671 -0.2309 0.1856 -0.0589 -0.0379 -0.1896 -0.2928 0.3775 0.1659 -0.0029 0.0338 -0.0803 -0.0842 52. (0.00021) RY*( 5) C 1 s( 0.01%)p99.99( 10.52%)d99.99( 89.47%) -0.0000 -0.0000 0.0021 0.0107 -0.0006 -0.0035 0.0095 0.0368 -0.0257 0.0018 -0.0050 -0.0098 0.0117 0.0301 -0.0465 -0.2646 0.1723 0.0134 -0.0150 -0.7209 0.3831 -0.3417 0.2644 0.1173 -0.0652 -0.1380 0.0641 53. (0.00011) RY*( 6) C 1 s( 33.33%)p 1.81( 60.46%)d 0.19( 6.21%) -0.0000 -0.0063 0.2383 0.5202 -0.0770 -0.0028 0.2744 0.0313 -0.6631 -0.0053 -0.0086 0.2097 0.1825 -0.0001 0.0363 -0.0013 -0.0999 -0.1668 0.1437 0.0064 -0.0021 -0.0104 0.0105 0.0673 -0.0174 0.0845 -0.0369 54. (0.00006) RY*( 7) C 1 s( 17.23%)p 1.92( 33.07%)d 2.88( 49.70%) 55. (0.00001) RY*( 8) C 1 s( 11.41%)p 5.64( 64.32%)d 2.13( 24.26%) 56. (0.00000) RY*( 9) C 1 s( 3.31%)p28.97( 96.05%)d 0.19( 0.64%) 57. (0.00001) RY*(10) C 1 s( 39.52%)p 1.28( 50.63%)d 0.25( 9.85%) 58. (0.00000) RY*(11) C 1 s( 0.01%)p 1.00( 87.08%)d 0.15( 12.92%) 59. (0.00000) RY*(12) C 1 s( 0.25%)p99.99( 97.22%)d 9.98( 2.53%) 60. (0.00001) RY*(13) C 1 s( 0.22%)p99.99( 99.44%)d 1.51( 0.34%) 61. (0.00000) RY*(14) C 1 s( 1.98%)p 1.37( 2.72%)d48.12( 95.30%) 62. (0.00001) RY*(15) C 1 s( 63.58%)p 0.24( 15.42%)d 0.33( 21.00%) 63. (0.00000) RY*(16) C 1 s( 0.09%)p99.99( 18.51%)d99.99( 81.40%) 64. (0.00000) RY*(17) C 1 s( 0.03%)p99.99( 13.76%)d99.99( 86.20%) 65. (0.00000) RY*(18) C 1 s( 0.02%)p99.99( 2.96%)d99.99( 97.02%) 66. (0.00001) RY*(19) C 1 s( 0.49%)p 3.57( 1.75%)d99.99( 97.76%) 67. (0.00000) RY*(20) C 1 s( 0.35%)p 5.58( 1.95%)d99.99( 97.70%) 68. (0.00000) RY*(21) C 1 s( 99.46%)p 0.00( 0.47%)d 0.00( 0.07%) 69. (0.00000) RY*(22) C 1 s( 0.25%)p 3.83( 0.97%)d99.99( 98.78%) 70. (0.01694) RY*( 1) C 2 s( 13.94%)p 6.17( 85.98%)d 0.01( 0.08%) -0.0000 0.0381 0.3709 -0.0065 -0.0180 -0.0133 0.2360 -0.0039 -0.0050 -0.0584 -0.8911 -0.0035 0.0212 0.0015 0.0776 -0.0002 -0.0021 0.0044 -0.0022 -0.0010 -0.0002 -0.0006 -0.0019 -0.0183 -0.0176 -0.0067 -0.0092 71. (0.00539) RY*( 2) C 2 s( 3.73%)p19.70( 73.47%)d 6.11( 22.80%) 0.0000 0.0048 -0.1275 0.1444 -0.0127 -0.0232 -0.8000 -0.0409 -0.0078 -0.0237 -0.2695 -0.1024 -0.0199 -0.0019 -0.0913 -0.0018 0.0003 0.4603 -0.0545 -0.0278 -0.0117 0.0548 0.0010 -0.0437 0.0342 -0.0186 0.0760 72. (0.00221) RY*( 3) C 2 s( 11.61%)p 3.13( 36.34%)d 4.48( 52.04%) -0.0000 0.0016 0.3366 -0.0531 -0.0011 0.0321 -0.4904 0.3260 -0.0248 -0.0101 -0.0014 0.0199 0.0956 0.0044 -0.0590 0.0429 -0.0075 -0.6598 0.0413 0.0680 0.0229 -0.0738 -0.0015 0.2526 0.0180 0.0103 -0.0928 73. (0.00161) RY*( 4) C 2 s( 0.00%)p 1.00( 29.78%)d 2.36( 70.22%) -0.0000 0.0000 0.0012 0.0034 0.0008 -0.0051 0.0523 -0.0368 0.0243 0.0018 -0.0209 0.0142 -0.0054 0.0394 -0.4094 0.3086 -0.1674 -0.1011 -0.0241 0.0584 0.0021 0.8077 0.1724 -0.0429 -0.0092 -0.0615 -0.0152 74. (0.00089) RY*( 5) C 2 s( 23.09%)p 1.44( 33.31%)d 1.89( 43.60%) -0.0000 0.0003 0.4763 0.0422 0.0477 0.0082 0.1135 0.0904 -0.0514 -0.0354 0.2280 -0.4649 0.1963 0.0027 0.0056 0.0328 -0.0163 0.4102 0.0140 0.0402 -0.0026 0.0774 -0.0016 0.5084 -0.0264 0.0252 -0.0079 75. (0.00063) RY*( 6) C 2 s( 0.02%)p99.99( 11.28%)d99.99( 88.70%) -0.0000 -0.0003 0.0141 -0.0045 0.0004 -0.0022 0.0396 0.0149 0.0061 0.0011 -0.0105 -0.0043 -0.0103 0.0188 -0.3096 -0.0553 -0.1070 -0.0318 -0.0108 -0.8658 -0.2679 -0.1078 -0.0197 0.1044 0.0371 -0.1915 -0.0598 76. (0.00052) RY*( 7) C 2 s( 28.82%)p 0.75( 21.64%)d 1.72( 49.54%) -0.0000 -0.0088 0.5349 -0.0426 0.0140 0.0090 -0.0391 0.3010 -0.2146 0.0053 0.2182 0.0997 -0.1370 0.0006 -0.0149 0.0349 -0.0202 0.1750 0.0206 -0.0936 -0.0164 0.0014 0.0135 -0.6571 0.0398 0.0949 0.1133 77. (0.00023) RY*( 8) C 2 s( 24.71%)p 2.88( 71.22%)d 0.16( 4.07%) -0.0000 -0.0045 0.4545 0.1152 -0.1652 0.0071 -0.1189 -0.6955 0.2497 -0.0056 0.1537 0.3046 -0.1391 0.0017 -0.0145 -0.1198 0.0392 -0.0464 0.0124 0.0366 -0.0250 -0.0033 0.0158 0.0715 0.0163 -0.1296 0.1182 78. (0.00013) RY*( 9) C 2 s( 0.02%)p99.99( 67.08%)d99.99( 32.90%) 0.0000 -0.0001 0.0062 0.0101 -0.0065 0.0013 0.0806 -0.0831 -0.0066 -0.0008 -0.0314 0.0284 -0.0073 -0.0107 -0.6303 0.5080 -0.0099 0.0700 0.0198 0.2055 0.0954 -0.5000 -0.1078 0.0055 -0.0085 0.0928 0.0451 79. (0.00005) RY*(10) C 2 s( 12.91%)p 4.62( 59.60%)d 2.13( 27.49%) 80. (0.00005) RY*(11) C 2 s( 29.10%)p 0.43( 12.60%)d 2.00( 58.30%) 81. (0.00003) RY*(12) C 2 s( 37.53%)p 0.69( 25.98%)d 0.97( 36.49%) 82. (0.00000) RY*(13) C 2 s( 3.31%)p24.09( 79.67%)d 5.15( 17.02%) 83. (0.00000) RY*(14) C 2 s( 1.93%)p 0.65( 1.25%)d50.28( 96.82%) 84. (0.00001) RY*(15) C 2 s( 11.68%)p 6.08( 70.97%)d 1.49( 17.35%) 85. (0.00000) RY*(16) C 2 s( 0.02%)p43.54( 1.03%)d99.99( 98.95%) 86. (0.00000) RY*(17) C 2 s( 55.35%)p 0.01( 0.37%)d 0.80( 44.28%) 87. (0.00000) RY*(18) C 2 s( 0.03%)p 6.13( 0.17%)d99.99( 99.80%) 88. (0.00001) RY*(19) C 2 s( 0.15%)p99.99( 94.07%)d39.67( 5.78%) 89. (0.00000) RY*(20) C 2 s( 0.91%)p 5.79( 5.26%)d99.99( 93.83%) 90. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) 91. (0.00001) RY*(22) C 2 s( 41.12%)p 0.54( 22.03%)d 0.90( 36.85%) 92. (0.00495) RY*( 1) N 3 s( 4.51%)p20.17( 91.08%)d 0.98( 4.41%) -0.0000 -0.0152 0.2119 0.0044 -0.0027 0.0041 0.1971 0.0087 0.0154 0.0072 -0.9289 0.0631 -0.0117 0.0002 0.0670 0.0002 0.0026 0.0364 0.1193 0.0190 0.0106 -0.0009 0.0235 0.0226 0.1437 -0.0784 0.0140 93. (0.00270) RY*( 2) N 3 s( 0.87%)p99.99( 91.56%)d 8.69( 7.57%) 0.0000 -0.0001 0.0930 -0.0071 -0.0014 -0.0012 0.0759 -0.0193 -0.0162 -0.0034 0.1059 -0.0092 -0.0038 0.0055 0.9442 0.0692 0.0406 -0.0685 0.0026 -0.1525 -0.0060 0.2023 -0.0340 -0.0154 0.0162 -0.0710 -0.0046 94. (0.00259) RY*( 3) N 3 s( 17.62%)p 4.39( 77.26%)d 0.29( 5.12%) 0.0000 -0.0003 0.4190 -0.0231 -0.0063 0.0007 0.8252 0.0151 -0.0370 -0.0140 0.2627 -0.0590 -0.0287 -0.0005 -0.1274 -0.0127 -0.0145 -0.0710 -0.0253 0.0311 0.0181 -0.0803 0.0083 -0.1717 0.0682 -0.0538 -0.0266 95. (0.00068) RY*( 4) N 3 s( 16.57%)p 0.97( 16.13%)d 4.06( 67.30%) 0.0000 0.0114 0.4063 -0.0012 0.0204 0.0064 -0.3656 0.0420 0.0668 -0.0110 0.0006 -0.1315 0.0412 0.0014 -0.0393 0.0259 0.0092 -0.1287 0.2101 -0.1517 0.0305 -0.0161 0.0186 -0.7189 0.0962 0.2242 -0.1070 96. (0.00049) RY*( 5) N 3 s( 45.96%)p 0.44( 20.24%)d 0.74( 33.80%) -0.0000 -0.0042 0.6778 -0.0045 -0.0133 -0.0311 -0.2766 -0.3320 0.0270 0.0145 0.0992 -0.0091 0.0034 -0.0043 -0.0432 -0.0437 0.0051 -0.1500 0.1130 0.0722 -0.0290 -0.0383 0.0162 0.5289 -0.1092 -0.0467 -0.0316 97. (0.00037) RY*( 6) N 3 s( 0.01%)p99.99( 1.88%)d99.99( 98.11%) 0.0000 -0.0005 0.0070 0.0078 -0.0028 -0.0017 0.0150 -0.0449 -0.0071 -0.0014 -0.0023 0.0030 0.0117 -0.0069 -0.1100 0.0644 -0.0045 -0.1533 0.0558 0.4663 0.3215 0.7669 -0.1736 -0.0729 -0.0366 0.0222 0.0912 98. (0.00029) RY*( 7) N 3 s( 8.99%)p 2.80( 25.18%)d 7.32( 65.83%) -0.0000 0.0024 0.2995 -0.0092 0.0128 0.0133 -0.0525 0.3773 0.2068 0.0206 0.0691 0.1910 -0.1346 0.0005 -0.0029 0.0499 0.0382 0.7484 -0.1425 -0.0435 0.0503 0.1813 -0.0352 0.0812 -0.0404 0.1736 -0.0301 99. (0.00018) RY*( 8) N 3 s( 0.02%)p99.99( 44.87%)d99.99( 55.11%) -0.0000 -0.0009 0.0108 -0.0079 -0.0025 0.0005 -0.0400 0.0695 -0.0381 -0.0000 0.0110 -0.0300 -0.0005 0.0039 0.2112 -0.6138 0.1357 0.0876 -0.0205 0.6387 -0.0723 -0.2082 0.2382 -0.1028 -0.0092 0.1347 -0.0310 100. (0.00015) RY*( 9) N 3 s( 1.99%)p 6.71( 13.35%)d42.51( 84.65%) 0.0000 0.0297 -0.0760 0.1074 0.0416 -0.0096 0.1445 -0.0961 0.2720 0.0043 -0.0616 0.1355 0.0542 -0.0016 0.0279 -0.0437 0.0393 -0.2665 -0.2041 -0.1096 0.0417 0.0251 -0.0217 0.1819 0.1027 0.8042 -0.1694 101. (0.00008) RY*(10) N 3 s( 1.45%)p38.80( 56.31%)d29.10( 42.24%) 102. (0.00006) RY*(11) N 3 s( 1.21%)p70.16( 84.90%)d11.48( 13.89%) 103. (0.00006) RY*(12) N 3 s( 30.79%)p 1.96( 60.22%)d 0.29( 8.99%) 104. (0.00004) RY*(13) N 3 s( 0.01%)p 1.00( 7.23%)d12.84( 92.77%) 105. (0.00001) RY*(14) N 3 s( 4.46%)p 5.04( 22.44%)d16.41( 73.11%) 106. (0.00001) RY*(15) N 3 s( 64.77%)p 0.48( 31.39%)d 0.06( 3.84%) 107. (0.00001) RY*(16) N 3 s( 0.10%)p49.63( 5.18%)d99.99( 94.72%) 108. (0.00000) RY*(17) N 3 s( 0.02%)p99.99( 49.23%)d99.99( 50.75%) 109. (0.00000) RY*(18) N 3 s( 0.01%)p 1.00( 6.35%)d14.75( 93.65%) 110. (0.00000) RY*(19) N 3 s( 99.24%)p 0.00( 0.31%)d 0.00( 0.45%) 111. (0.00000) RY*(20) N 3 s( 0.02%)p99.99( 98.73%)d61.88( 1.25%) 112. (0.00001) RY*(21) N 3 s( 0.57%)p99.99( 95.74%)d 6.43( 3.68%) 113. (0.00000) RY*(22) N 3 s( 0.94%)p 0.68( 0.64%)d99.99( 98.42%) 114. (0.00640) RY*( 1) C 4 s( 0.35%)p99.99( 93.59%)d17.18( 6.06%) -0.0000 -0.0218 0.0427 0.0346 0.0059 -0.0047 0.6885 0.0035 0.0250 -0.0110 0.6760 -0.0138 0.0097 0.0002 0.0615 -0.0017 0.0012 0.0811 -0.2125 -0.0116 0.0006 0.0198 -0.0251 -0.0036 0.0327 0.0636 0.0509 115. (0.00491) RY*( 2) C 4 s( 0.79%)p99.99( 89.95%)d11.78( 9.26%) -0.0000 -0.0323 0.0823 -0.0028 -0.0062 0.0028 0.6498 0.0670 0.0183 0.0014 -0.6769 0.0268 0.0058 0.0010 0.1161 0.0041 -0.0006 0.0132 0.1015 -0.0289 0.0012 0.0019 0.0310 -0.0739 0.2335 0.1146 0.0851 116. (0.00259) RY*( 3) C 4 s( 0.14%)p99.99( 15.53%)d99.99( 84.33%) 0.0000 0.0006 0.0375 0.0010 -0.0045 -0.0072 -0.0625 0.0051 0.0152 0.0018 0.0172 -0.0160 -0.0032 0.0428 0.3472 -0.1550 -0.0639 0.0552 -0.0256 0.8650 -0.0963 -0.1707 0.0400 -0.0984 0.0375 0.1970 -0.0378 117. (0.00122) RY*( 4) C 4 s( 3.60%)p 6.98( 25.16%)d19.77( 71.23%) -0.0000 -0.0008 0.1400 0.1207 0.0429 -0.0055 0.0042 -0.0312 -0.0095 -0.0065 -0.1807 -0.4279 0.1859 -0.0005 0.0066 0.0131 -0.0031 -0.3108 -0.6104 -0.0412 -0.0341 -0.0553 -0.0836 -0.2820 -0.3791 0.0442 0.0714 118. (0.00095) RY*( 5) C 4 s( 58.21%)p 0.20( 11.54%)d 0.52( 30.25%) 0.0000 0.0226 0.7588 0.0674 -0.0361 -0.0296 -0.2065 -0.1469 0.1880 0.0099 0.0759 0.0407 -0.0777 -0.0057 -0.0179 -0.0206 0.0251 -0.0603 -0.0838 -0.1077 -0.0013 0.0304 0.0193 0.0573 0.3958 0.2877 0.1904 119. (0.00083) RY*( 6) C 4 s( 8.10%)p 1.18( 9.54%)d10.16( 82.36%) 0.0000 0.0041 0.2503 0.1318 0.0318 -0.0128 -0.0046 0.2477 -0.0612 0.0047 0.0692 0.1325 -0.0836 -0.0015 -0.0261 0.0084 0.0009 0.2520 0.3872 -0.0800 -0.1021 0.0533 0.0373 -0.5617 -0.4612 0.1669 0.1817 120. (0.00051) RY*( 7) C 4 s( 0.12%)p19.88( 2.35%)d99.99( 97.53%) -0.0000 -0.0006 0.0342 -0.0030 0.0019 -0.0019 -0.0079 -0.0183 -0.0150 -0.0009 0.0178 -0.0512 -0.0138 0.0010 0.1279 0.0298 0.0504 0.1525 0.0216 -0.2398 -0.0132 -0.9224 0.1977 0.0461 -0.0242 -0.0107 -0.0340 121. (0.00022) RY*( 8) C 4 s( 5.49%)p 3.59( 19.73%)d13.62( 74.78%) -0.0000 -0.0134 0.2081 -0.0739 -0.0772 -0.0191 0.0185 -0.0206 -0.0656 0.0067 0.0692 0.0068 -0.2288 0.0001 0.3533 -0.0895 0.0428 -0.2810 0.0605 -0.0916 -0.0526 0.0543 0.0713 -0.3929 0.1730 -0.5332 -0.4212 122. (0.00019) RY*( 9) C 4 s( 2.99%)p14.60( 43.64%)d17.85( 53.37%) -0.0000 -0.0005 0.1296 -0.0501 0.1028 0.0048 -0.0389 0.0149 0.0425 -0.0054 -0.0572 0.0208 0.2587 0.0090 0.5386 -0.2664 0.0324 0.2752 -0.0633 -0.2293 -0.3207 0.2374 0.1598 0.3753 -0.2639 -0.0161 -0.0765 123. (0.00015) RY*(10) C 4 s( 27.95%)p 0.76( 21.31%)d 1.82( 50.74%) -0.0000 -0.0115 0.4331 -0.3015 0.0314 -0.0087 0.1337 -0.0898 0.1637 -0.0035 -0.0865 0.0209 0.1510 -0.0081 -0.2599 0.2483 0.0162 0.2543 0.0339 0.2336 0.1962 -0.0459 -0.1866 0.1721 -0.3117 -0.2903 -0.3171 124. (0.00011) RY*(11) C 4 s( 21.37%)p 0.69( 14.84%)d 2.99( 63.80%) -0.0000 -0.0013 -0.0481 0.4476 -0.1047 -0.0161 -0.1027 -0.0999 -0.1198 -0.0053 -0.0540 0.0600 0.3176 -0.0043 -0.0087 0.0754 -0.0026 0.5831 -0.2447 0.0058 0.0659 0.0470 -0.0827 -0.2521 0.3131 -0.2493 -0.0298 125. (0.00007) RY*(12) C 4 s( 2.86%)p26.53( 75.84%)d 7.45( 21.30%) 126. (0.00004) RY*(13) C 4 s( 1.95%)p39.99( 77.99%)d10.29( 20.06%) 127. (0.00005) RY*(14) C 4 s( 1.51%)p30.89( 46.62%)d34.36( 51.87%) 128. (0.00004) RY*(15) C 4 s( 34.59%)p 0.91( 31.37%)d 0.98( 34.04%) 129. (0.00002) RY*(16) C 4 s( 30.23%)p 1.55( 46.94%)d 0.76( 22.83%) 130. (0.00002) RY*(17) C 4 s( 0.38%)p99.99( 81.06%)d48.82( 18.56%) 131. (0.00000) RY*(18) C 4 s( 0.10%)p99.99( 17.62%)d99.99( 82.29%) 132. (0.00000) RY*(19) C 4 s( 0.49%)p99.99( 92.41%)d14.44( 7.10%) 133. (0.00001) RY*(20) C 4 s( 80.25%)p 0.17( 13.56%)d 0.08( 6.19%) 134. (0.00001) RY*(21) C 4 s( 0.90%)p71.22( 64.04%)d38.99( 35.06%) 135. (0.00000) RY*(22) C 4 s( 17.78%)p 0.31( 5.56%)d 4.31( 76.66%) 136. (0.00586) RY*( 1) C 5 s( 0.63%)p99.99( 89.99%)d14.82( 9.38%) -0.0000 0.0135 0.0715 -0.0302 -0.0107 0.0064 -0.5460 -0.0365 0.0250 -0.0313 0.7628 -0.0225 0.0451 0.0045 -0.1200 -0.0074 0.0022 0.0789 -0.2173 0.0193 -0.0152 0.0001 -0.0319 0.0912 -0.1672 -0.0461 0.0180 137. (0.00265) RY*( 2) C 5 s( 0.14%)p99.99( 98.25%)d11.75( 1.61%) 0.0000 0.0192 -0.0114 0.0218 -0.0199 0.0292 0.8001 -0.1249 -0.1281 0.0155 0.5521 -0.0278 -0.0005 0.0031 0.0554 -0.0124 -0.0188 0.0114 -0.1037 -0.0023 0.0149 -0.0121 -0.0060 -0.0048 0.0264 -0.0558 0.0312 138. (0.00092) RY*( 3) C 5 s( 64.09%)p 0.18( 11.25%)d 0.38( 24.66%) -0.0000 0.0040 0.7984 0.0391 0.0440 0.0209 0.0981 0.2225 -0.1859 -0.0085 -0.1161 0.0292 0.0453 0.0021 0.0198 0.0268 -0.0275 0.2791 -0.0443 0.0097 -0.0058 0.0659 -0.0272 0.3265 -0.2320 0.0124 -0.0311 139. (0.00049) RY*( 4) C 5 s( 0.81%)p71.46( 58.10%)d50.52( 41.08%) -0.0000 -0.0015 -0.0114 0.0885 -0.0126 0.0053 -0.0888 0.3031 -0.1705 -0.0034 0.1899 0.2330 -0.1073 -0.0023 0.5810 0.0885 0.0700 -0.3653 0.4076 0.0790 0.0962 0.2648 0.0382 0.0264 -0.0946 -0.1003 0.0673 140. (0.00043) RY*( 5) C 5 s( 0.98%)p36.34( 35.46%)d65.14( 63.57%) -0.0000 -0.0003 0.0743 0.0646 -0.0080 0.0047 0.0310 0.2596 -0.0869 -0.0062 0.0791 0.0888 -0.0587 -0.0053 -0.3020 -0.4087 -0.0525 -0.2237 0.2319 0.4989 -0.2276 -0.4167 0.1994 -0.0655 -0.0187 0.1066 -0.0418 141. (0.00041) RY*( 6) C 5 s( 0.14%)p99.99( 52.58%)d99.99( 47.27%) 0.0000 0.0038 0.0289 -0.0096 0.0221 -0.0003 -0.0352 -0.1068 0.1523 0.0003 -0.0488 -0.1650 0.1243 -0.0068 0.5439 -0.3715 0.1051 0.2205 -0.3401 0.4521 0.0710 0.1253 0.1152 -0.1473 0.0619 0.2043 -0.0522 142. (0.00029) RY*( 7) C 5 s( 21.16%)p 0.26( 5.57%)d 3.46( 73.27%) -0.0000 -0.0088 0.4597 0.0119 -0.0013 0.0178 -0.0502 -0.0292 0.1098 -0.0067 0.0521 -0.0636 0.1585 0.0032 -0.0064 0.0866 0.0218 -0.0999 0.0589 -0.0592 -0.0361 -0.0346 -0.0012 -0.7131 0.2641 -0.3177 0.1847 143. (0.00019) RY*( 8) C 5 s( 28.99%)p 1.22( 35.47%)d 1.23( 35.54%) 0.0000 0.0167 -0.1836 0.5059 0.0074 0.0129 0.0332 0.5230 0.0424 0.0086 0.1073 -0.1078 0.1851 0.0038 -0.1334 0.0508 -0.0142 0.3665 0.1075 -0.1172 0.1062 0.1586 -0.0239 -0.2477 0.0502 0.2651 -0.1570 144. (0.00013) RY*( 9) C 5 s( 8.37%)p 0.24( 2.01%)d10.70( 89.62%) -0.0000 0.0309 0.2289 -0.1633 -0.0608 0.0010 0.0164 -0.0340 0.0487 -0.0249 0.0698 -0.0127 0.0222 0.0021 -0.0014 0.0781 0.0634 -0.4563 -0.0925 -0.2234 -0.0295 0.0377 -0.1003 -0.1353 0.0225 0.7224 -0.2764 145. (0.00009) RY*(10) C 5 s( 9.97%)p 3.73( 37.19%)d 5.30( 52.84%) 146. (0.00007) RY*(11) C 5 s( 21.41%)p 2.13( 45.63%)d 1.54( 32.96%) 147. (0.00004) RY*(12) C 5 s( 10.09%)p 1.99( 20.08%)d 6.92( 69.83%) 148. (0.00005) RY*(13) C 5 s( 9.30%)p 7.46( 69.35%)d 2.30( 21.35%) 149. (0.00001) RY*(14) C 5 s( 2.31%)p 5.22( 12.04%)d37.13( 85.66%) 150. (0.00002) RY*(15) C 5 s( 8.08%)p 7.73( 62.46%)d 3.64( 29.46%) 151. (0.00001) RY*(16) C 5 s( 2.91%)p14.19( 41.27%)d19.20( 55.83%) 152. (0.00000) RY*(17) C 5 s( 79.13%)p 0.14( 11.21%)d 0.12( 9.66%) 153. (0.00000) RY*(18) C 5 s( 0.05%)p99.99( 7.37%)d99.99( 92.58%) 154. (0.00001) RY*(19) C 5 s( 27.93%)p 1.69( 47.24%)d 0.89( 24.83%) 155. (0.00000) RY*(20) C 5 s( 0.28%)p99.99( 95.33%)d15.85( 4.39%) 156. (0.00000) RY*(21) C 5 s( 2.37%)p25.43( 60.18%)d15.83( 37.45%) 157. (0.00000) RY*(22) C 5 s( 1.01%)p 2.20( 2.21%)d96.25( 96.79%) 158. (0.00538) RY*( 1) C 6 s( 0.22%)p99.99( 90.83%)d41.04( 8.95%) 0.0000 -0.0191 0.0392 -0.0077 0.0148 0.0153 -0.6059 0.0033 -0.0358 0.0260 -0.7312 -0.0548 -0.0219 0.0031 -0.0265 0.0119 -0.0013 0.0826 -0.2645 0.0067 0.0393 0.0225 -0.0464 -0.0125 0.0357 0.0796 -0.0260 159. (0.00370) RY*( 2) C 6 s( 0.99%)p96.61( 95.79%)d 3.25( 3.22%) -0.0000 -0.0072 0.0767 0.0603 0.0187 0.0249 0.6926 -0.0449 -0.0684 -0.0129 -0.5117 -0.0507 0.0255 0.0087 -0.4522 0.0142 -0.0292 0.0074 -0.0421 -0.0626 0.0626 -0.0133 -0.0532 0.0583 -0.0001 0.1175 -0.0482 160. (0.00207) RY*( 3) C 6 s( 30.62%)p 2.15( 65.77%)d 0.12( 3.61%) -0.0000 0.0132 0.5529 -0.0021 0.0187 -0.0304 -0.3008 0.0934 0.1141 0.0075 0.2584 0.0753 -0.0523 0.0015 -0.6782 0.0969 -0.0051 -0.1436 0.0873 -0.0041 0.0377 -0.0065 -0.0619 0.0218 0.0076 0.0455 0.0017 161. (0.00073) RY*( 4) C 6 s( 20.17%)p 2.18( 43.89%)d 1.78( 35.94%) 0.0000 -0.0091 0.3988 -0.2061 -0.0109 -0.0054 0.1064 0.4233 0.1052 -0.0032 -0.0833 -0.3695 -0.0183 -0.0106 0.2569 0.1615 0.0364 0.0548 -0.0664 -0.2819 -0.0614 -0.0148 0.1349 0.2045 -0.3717 -0.2582 0.0604 162. (0.00051) RY*( 5) C 6 s( 6.19%)p 2.58( 15.93%)d12.59( 77.88%) -0.0000 0.0106 -0.0425 0.2447 0.0083 0.0131 -0.0870 -0.2899 0.0293 -0.0034 -0.0121 0.0715 0.0355 -0.0169 0.0995 0.2234 -0.0051 -0.3683 0.0940 -0.6098 0.0682 -0.0833 0.2481 0.3201 0.0459 0.1952 -0.2161 163. (0.00039) RY*( 6) C 6 s( 21.06%)p 1.65( 34.72%)d 2.10( 44.22%) -0.0000 0.0075 0.4492 0.0503 0.0786 -0.0028 0.0788 0.0902 -0.1492 -0.0109 -0.1988 0.2704 0.1791 0.0101 0.3910 0.0927 -0.0645 -0.3062 0.3512 0.3348 -0.1441 0.1512 -0.0516 -0.0636 0.0370 0.2186 -0.1164 164. (0.00024) RY*( 7) C 6 s( 17.57%)p 1.19( 20.99%)d 3.50( 61.45%) -0.0000 0.0149 0.0445 0.4030 -0.1053 -0.0026 0.0264 -0.0626 0.3462 -0.0109 0.1456 -0.2265 0.0755 0.0055 0.0525 -0.0532 0.0379 0.1019 -0.3376 0.2442 -0.1598 0.2581 -0.1596 0.2404 -0.2462 0.3644 -0.2483 165. (0.00024) RY*( 8) C 6 s( 14.43%)p 1.17( 16.84%)d 4.77( 68.74%) -0.0000 0.0127 0.3295 -0.1815 0.0512 -0.0138 0.1013 -0.1915 -0.0507 -0.0162 0.1100 0.0408 -0.2320 -0.0049 0.1530 0.1386 0.0904 0.4642 -0.1862 -0.2633 -0.0166 0.2765 0.1014 -0.2848 0.3462 0.2566 -0.1187 166. (0.00014) RY*( 9) C 6 s( 16.82%)p 2.99( 50.35%)d 1.95( 32.82%) 0.0000 -0.0028 -0.1395 0.3737 0.0953 -0.0117 -0.0145 0.2385 -0.2600 0.0102 0.0708 0.0672 0.2950 0.0017 -0.1288 0.4896 -0.1605 0.0674 -0.2252 -0.0473 -0.2421 0.0542 0.1507 -0.3721 -0.0773 -0.1745 -0.1075 167. (0.00011) RY*(10) C 6 s( 19.78%)p 2.27( 44.86%)d 1.79( 35.36%) 0.0000 -0.0172 0.3578 0.2411 -0.1069 -0.0084 0.0391 -0.4185 0.0594 0.0053 0.0050 -0.2667 0.3647 -0.0054 0.1229 -0.2202 0.0225 -0.1393 -0.1826 -0.0024 0.2089 -0.1310 0.0015 -0.2917 0.1316 -0.3545 0.1097 168. (0.00009) RY*(11) C 6 s( 5.22%)p 4.07( 21.25%)d14.07( 73.53%) 169. (0.00007) RY*(12) C 6 s( 3.82%)p 8.87( 33.87%)d16.31( 62.31%) 170. (0.00004) RY*(13) C 6 s( 4.38%)p 5.39( 23.64%)d16.42( 71.98%) 171. (0.00004) RY*(14) C 6 s( 5.87%)p 5.69( 33.39%)d10.34( 60.74%) 172. (0.00001) RY*(15) C 6 s( 1.03%)p78.85( 81.60%)d16.78( 17.37%) 173. (0.00001) RY*(16) C 6 s( 2.87%)p17.39( 49.93%)d16.44( 47.20%) 174. (0.00001) RY*(17) C 6 s( 0.15%)p99.99( 93.41%)d41.92( 6.44%) 175. (0.00002) RY*(18) C 6 s( 2.51%)p17.94( 45.04%)d20.88( 52.45%) 176. (0.00000) RY*(19) C 6 s( 93.22%)p 0.06( 5.43%)d 0.01( 1.36%) 177. (0.00000) RY*(20) C 6 s( 0.16%)p10.01( 1.63%)d99.99( 98.20%) 178. (0.00001) RY*(21) C 6 s( 32.80%)p 0.76( 24.85%)d 1.29( 42.35%) 179. (0.00000) RY*(22) C 6 s( 0.26%)p24.19( 6.24%)d99.99( 93.51%) 180. (0.00694) RY*( 1) C 7 s( 0.01%)p 1.00( 96.91%)d 0.03( 3.08%) -0.0000 0.0030 0.0003 0.0081 0.0002 -0.0053 0.0856 -0.0180 0.0126 -0.0232 -0.9728 -0.0536 0.0519 -0.0030 0.0933 -0.0006 0.0007 -0.1018 0.1143 0.0103 -0.0116 -0.0095 -0.0330 -0.0255 0.0691 -0.0080 0.0228 181. (0.00513) RY*( 2) C 7 s( 0.19%)p99.99( 92.28%)d38.96( 7.53%) 0.0000 -0.0124 -0.0128 0.0369 0.0158 0.0121 -0.9417 0.0621 -0.0164 -0.0074 -0.0985 -0.0171 0.0189 0.0133 -0.1403 0.0299 -0.0242 -0.0288 0.0948 0.0051 -0.0649 -0.0069 -0.0077 0.0169 -0.2355 -0.0328 -0.0652 182. (0.00183) RY*( 3) C 7 s( 62.29%)p 0.36( 22.57%)d 0.24( 15.14%) 0.0000 -0.0045 0.7575 0.2214 0.0013 0.0048 -0.1045 0.0626 -0.1070 -0.0004 0.0423 -0.0129 0.0124 0.0213 0.4325 0.0692 0.0705 -0.0369 -0.0800 -0.1193 -0.2291 0.0030 0.0304 0.0936 0.2250 -0.1282 -0.0135 183. (0.00110) RY*( 4) C 7 s( 6.04%)p 8.20( 49.58%)d 7.34( 44.38%) 0.0000 -0.0062 0.2265 -0.0945 -0.0117 0.0006 0.1373 0.2135 0.0638 -0.0005 -0.0407 -0.0283 -0.0284 0.0321 -0.5669 0.2895 -0.1332 -0.1372 0.0330 -0.3290 0.1171 0.0893 -0.0122 0.2902 -0.0357 -0.4551 -0.0342 184. (0.00076) RY*( 5) C 7 s( 6.73%)p 2.77( 18.65%)d11.08( 74.61%) 0.0000 -0.0067 0.2555 -0.0427 -0.0140 0.0211 0.1160 0.3550 -0.0156 -0.0049 -0.0003 -0.0599 -0.0182 -0.0185 -0.1723 -0.0119 0.1105 -0.1115 0.0746 0.8101 -0.0527 -0.0343 -0.0081 0.1384 -0.2136 0.0538 -0.0157 185. (0.00059) RY*( 6) C 7 s( 0.05%)p99.99( 11.75%)d99.99( 88.20%) 0.0000 -0.0008 0.0198 -0.0077 -0.0014 0.0019 0.0161 0.0018 -0.0150 -0.0043 -0.0233 -0.3313 -0.0412 -0.0006 -0.0555 0.0443 0.0021 0.2789 -0.1238 -0.0660 -0.0128 -0.8551 -0.1951 0.1172 -0.0349 0.0042 -0.0136 186. (0.00049) RY*( 7) C 7 s( 0.24%)p99.99( 56.84%)d99.99( 42.92%) -0.0000 -0.0006 0.0363 -0.0329 -0.0007 0.0026 -0.0082 0.1653 0.0055 0.0193 -0.0583 0.7317 0.0255 -0.0015 -0.0292 0.0179 0.0057 0.5055 0.3097 0.0024 0.0256 -0.1418 0.0075 0.1762 0.1403 0.0571 -0.0543 187. (0.00041) RY*( 8) C 7 s( 7.66%)p 1.73( 13.29%)d10.31( 79.04%) 0.0000 -0.0051 -0.1576 0.2261 -0.0254 0.0247 -0.0724 0.1279 0.0909 -0.0050 0.0162 0.0199 -0.0478 -0.0010 -0.1150 0.2361 0.1747 0.0783 -0.0636 0.2271 -0.0266 -0.0739 -0.0009 -0.5722 0.4450 -0.4402 -0.0581 188. (0.00036) RY*( 9) C 7 s( 0.87%)p40.78( 35.39%)d73.46( 63.74%) -0.0000 0.0013 -0.0420 0.0830 0.0053 -0.0051 0.0384 -0.0720 -0.0724 -0.0122 0.0842 0.2425 -0.5223 0.0004 0.0478 -0.0280 0.0081 -0.5778 0.4211 -0.0721 -0.0815 -0.3205 -0.0347 -0.0762 -0.0276 -0.0173 0.0605 189. (0.00023) RY*(10) C 7 s( 22.00%)p 0.50( 10.95%)d 3.05( 67.05%) 0.0000 -0.0008 -0.1131 0.4525 -0.0496 0.0062 0.1399 -0.1588 0.0678 0.0048 -0.0020 0.0649 0.1256 0.0050 0.1249 -0.0598 0.1445 0.1696 0.0974 0.0038 -0.1700 0.0134 0.0280 0.0529 -0.5677 -0.4499 0.2738 190. (0.00012) RY*(11) C 7 s( 21.81%)p 2.21( 48.10%)d 1.38( 30.08%) -0.0000 0.0011 0.1915 0.4246 0.0349 -0.0020 0.0576 0.0821 -0.1403 -0.0006 -0.0831 -0.0495 -0.2040 0.0039 -0.4164 -0.4761 0.0142 0.1399 -0.0827 -0.1450 0.0598 -0.0064 0.3854 -0.2056 -0.0307 0.2173 -0.1042 191. (0.00011) RY*(12) C 7 s( 11.51%)p 5.46( 62.84%)d 2.23( 25.65%) -0.0000 -0.0008 -0.1009 0.3236 -0.0141 -0.0136 -0.0759 0.3217 0.6285 0.0018 0.0276 -0.0772 -0.1089 -0.0006 0.2180 -0.2256 -0.0835 -0.0764 -0.0123 -0.0124 0.3827 0.0201 -0.1218 0.2571 0.1484 0.0050 0.0216 192. (0.00008) RY*(13) C 7 s( 3.21%)p 9.86( 31.64%)d20.31( 65.15%) 193. (0.00004) RY*(14) C 7 s( 11.88%)p 2.87( 34.08%)d 4.55( 54.04%) 194. (0.00003) RY*(15) C 7 s( 19.15%)p 2.61( 50.04%)d 1.61( 30.81%) 195. (0.00002) RY*(16) C 7 s( 1.34%)p34.86( 46.54%)d39.04( 52.12%) 196. (0.00001) RY*(17) C 7 s( 0.69%)p37.40( 25.79%)d99.99( 73.52%) 197. (0.00000) RY*(18) C 7 s( 7.58%)p 7.31( 55.47%)d 4.87( 36.94%) 198. (0.00000) RY*(19) C 7 s( 14.92%)p 4.82( 71.92%)d 0.88( 13.16%) 199. (0.00000) RY*(20) C 7 s( 4.45%)p11.00( 48.92%)d10.48( 46.63%) 200. (0.00000) RY*(21) C 7 s( 94.83%)p 0.03( 2.72%)d 0.03( 2.46%) 201. (0.00000) RY*(22) C 7 s( 2.49%)p 5.70( 14.21%)d33.41( 83.30%) 202. (0.00522) RY*( 1) C 8 s( 0.08%)p99.99( 90.33%)d99.99( 9.59%) -0.0000 0.0173 -0.0140 -0.0130 -0.0110 -0.0074 0.4497 -0.0316 0.0327 0.0280 -0.8323 -0.0431 -0.0355 -0.0034 0.0471 -0.0115 0.0019 0.0612 -0.2178 0.0032 -0.0419 0.0198 -0.0377 0.0500 -0.1622 -0.1040 0.0397 203. (0.00346) RY*( 2) C 8 s( 0.71%)p99.99( 96.28%)d 4.20( 3.00%) 0.0000 -0.0095 0.0577 0.0589 0.0163 0.0280 0.8073 -0.0395 -0.0797 0.0071 0.3625 0.0829 -0.0121 0.0093 -0.4041 -0.0109 -0.0212 -0.0418 0.0510 -0.0398 0.0819 0.0274 0.0379 0.0193 0.0357 0.1083 -0.0427 204. (0.00174) RY*( 3) C 8 s( 27.64%)p 2.40( 66.40%)d 0.22( 5.96%) -0.0000 0.0109 0.5251 0.0041 0.0235 -0.0251 -0.3003 0.0515 0.1205 0.0000 -0.1690 -0.0848 0.0231 0.0055 -0.7150 0.0920 -0.0087 0.1430 -0.1062 0.0032 0.1044 0.0158 0.0691 0.0968 -0.0288 0.0382 0.0157 205. (0.00070) RY*( 4) C 8 s( 15.64%)p 3.03( 47.43%)d 2.36( 36.93%) -0.0000 -0.0074 0.3609 -0.1592 -0.0260 -0.0041 0.0904 0.5536 0.1247 0.0033 0.0522 0.2688 -0.0019 -0.0111 0.1920 0.1790 0.0109 -0.1479 0.2616 -0.2887 -0.1015 0.0958 -0.1285 0.1624 -0.2785 -0.2302 0.0519 206. (0.00049) RY*( 5) C 8 s( 3.08%)p 7.50( 23.10%)d23.97( 73.82%) 0.0000 0.0066 0.0733 0.1546 0.0383 0.0140 -0.0262 -0.3559 -0.0446 -0.0002 0.1142 -0.0249 -0.0830 -0.0132 0.1679 0.2259 -0.0390 0.2678 -0.2467 -0.4672 -0.0379 0.2199 -0.2534 0.4729 -0.0293 0.1384 -0.1724 207. (0.00045) RY*( 6) C 8 s( 32.79%)p 0.93( 30.60%)d 1.12( 36.61%) -0.0000 -0.0009 0.4990 -0.2682 0.0836 -0.0009 0.1277 0.0356 -0.1998 0.0107 0.2165 -0.2615 -0.0793 0.0115 0.3511 -0.0076 -0.0580 0.1922 -0.3795 0.3440 -0.0801 -0.1813 0.0842 -0.0460 -0.1193 0.0587 0.0256 208. (0.00029) RY*( 7) C 8 s( 24.09%)p 0.40( 9.70%)d 2.75( 66.22%) 0.0000 0.0064 -0.0990 0.4783 -0.0478 0.0049 -0.0079 0.1657 0.1242 -0.0014 0.0081 0.0235 -0.2218 0.0124 0.0447 0.0009 -0.0445 0.1481 0.2051 0.4014 -0.0488 -0.1703 0.2317 0.4336 -0.3336 0.1822 -0.1392 209. (0.00025) RY*( 8) C 8 s( 14.75%)p 1.28( 18.93%)d 4.50( 66.32%) -0.0000 0.0222 0.3397 0.1779 -0.0033 -0.0061 0.0494 -0.1128 0.2171 0.0229 -0.1663 0.1136 0.1194 0.0014 0.2013 0.1600 0.0739 -0.2586 0.1335 -0.1294 -0.0851 -0.3212 0.0432 -0.2296 0.2364 0.5146 -0.2758 210. (0.00014) RY*( 9) C 8 s( 14.30%)p 3.52( 50.34%)d 2.47( 35.36%) -0.0000 -0.0055 -0.0284 0.3582 0.1176 -0.0160 0.0048 0.1567 -0.3597 -0.0072 -0.0414 -0.0795 -0.2482 0.0038 -0.0517 0.5074 -0.1392 0.2659 0.1030 -0.0755 -0.1575 -0.1078 -0.0434 -0.4031 0.1219 -0.2243 -0.0233 211. (0.00010) RY*(10) C 8 s( 11.56%)p 5.26( 60.87%)d 2.38( 27.56%) 212. (0.00007) RY*(11) C 8 s( 0.55%)p59.18( 32.49%)d99.99( 66.96%) 213. (0.00007) RY*(12) C 8 s( 17.05%)p 0.78( 13.30%)d 4.09( 69.65%) 214. (0.00005) RY*(13) C 8 s( 9.27%)p 4.76( 44.13%)d 5.02( 46.60%) 215. (0.00004) RY*(14) C 8 s( 3.96%)p 5.76( 22.81%)d18.49( 73.23%) 216. (0.00003) RY*(15) C 8 s( 4.84%)p 7.80( 37.74%)d11.87( 57.43%) 217. (0.00001) RY*(16) C 8 s( 12.51%)p 3.03( 37.95%)d 3.96( 49.54%) 218. (0.00001) RY*(17) C 8 s( 1.38%)p65.24( 90.28%)d 6.03( 8.34%) 219. (0.00001) RY*(18) C 8 s( 5.64%)p11.11( 62.64%)d 5.63( 31.72%) 220. (0.00002) RY*(19) C 8 s( 7.49%)p 6.66( 49.86%)d 5.70( 42.66%) 221. (0.00000) RY*(20) C 8 s( 91.48%)p 0.07( 6.59%)d 0.02( 1.93%) 222. (0.00000) RY*(21) C 8 s( 0.13%)p10.85( 1.44%)d99.99( 98.43%) 223. (0.00000) RY*(22) C 8 s( 1.22%)p 5.76( 7.02%)d75.32( 91.77%) 224. (0.00554) RY*( 1) C 9 s( 0.69%)p99.99( 89.74%)d13.91( 9.57%) 0.0000 -0.0162 0.0748 0.0299 0.0115 -0.0159 0.6349 0.0423 -0.0081 -0.0247 0.6919 -0.0608 0.0483 -0.0036 0.0826 0.0055 -0.0022 0.1077 -0.2786 -0.0177 0.0113 0.0060 -0.0331 -0.0372 0.0244 0.0506 -0.0206 225. (0.00303) RY*( 2) C 9 s( 0.18%)p99.99( 97.89%)d10.76( 1.93%) -0.0000 -0.0134 0.0345 0.0205 0.0023 -0.0319 -0.7350 0.0325 0.1110 0.0189 0.6342 -0.1145 -0.0299 -0.0045 -0.0859 0.0074 0.0171 0.0218 -0.0730 -0.0094 0.0017 -0.0055 -0.0057 0.0453 -0.0429 0.0798 -0.0553 226. (0.00082) RY*( 3) C 9 s( 59.47%)p 0.25( 14.92%)d 0.43( 25.61%) 0.0000 -0.0044 0.7677 -0.0642 -0.0341 -0.0168 -0.0412 -0.0300 0.1478 -0.0084 -0.1183 0.1124 -0.0098 0.0011 -0.2994 -0.0882 -0.0150 0.3543 -0.1424 -0.0090 -0.0375 0.1271 -0.0009 -0.2313 0.1816 -0.0572 0.0544 227. (0.00080) RY*( 4) C 9 s( 6.47%)p12.56( 81.19%)d 1.91( 12.34%) 0.0000 -0.0017 0.2540 -0.0063 -0.0098 -0.0038 -0.1310 -0.0687 0.0304 -0.0021 -0.0857 -0.0562 0.0286 -0.0099 0.8300 0.2735 0.1179 0.2216 -0.1069 0.0314 0.1004 -0.2033 -0.0790 0.0186 -0.0065 -0.0295 0.0547 228. (0.00048) RY*( 5) C 9 s( 1.70%)p22.06( 37.50%)d35.77( 60.80%) -0.0000 -0.0033 -0.0667 0.1063 -0.0352 0.0050 -0.0454 0.2109 -0.2099 0.0077 -0.1954 -0.3981 0.2528 0.0004 -0.1406 -0.0353 -0.0528 0.3673 -0.4318 0.0962 -0.0917 0.1008 -0.0457 0.3670 -0.3292 -0.1126 0.0314 229. (0.00028) RY*( 6) C 9 s( 0.48%)p99.99( 67.41%)d66.32( 32.11%) -0.0000 -0.0022 0.0102 0.0645 0.0239 -0.0185 0.0365 -0.7835 0.0899 0.0102 0.0100 -0.0781 0.1457 0.0043 -0.1147 0.0924 -0.0347 0.0684 -0.0029 -0.2824 0.0989 0.0010 0.1115 0.4379 0.1415 -0.0180 -0.0483 230. (0.00025) RY*( 7) C 9 s( 5.17%)p 5.66( 29.29%)d12.67( 65.54%) 0.0000 -0.0005 0.2265 0.0181 -0.0099 -0.0021 0.0126 0.2706 -0.1308 -0.0140 -0.0012 -0.0018 0.0731 0.0146 -0.1655 0.4029 -0.0833 -0.2839 -0.0386 -0.5719 0.2422 -0.2732 0.1566 -0.0024 -0.2243 -0.1810 0.0732 231. (0.00019) RY*( 8) C 9 s( 24.83%)p 0.47( 11.60%)d 2.56( 63.58%) 0.0000 -0.0034 0.4919 -0.0153 0.0780 -0.0183 0.0670 0.0107 0.0150 -0.0144 0.0444 -0.1261 0.2144 -0.0085 0.0861 -0.1982 0.0016 -0.5476 0.2138 0.2914 -0.0708 0.0626 -0.1132 0.3555 -0.2276 0.0481 -0.0545 232. (0.00015) RY*( 9) C 9 s( 30.48%)p 0.21( 6.45%)d 2.07( 63.07%) -0.0000 0.0259 0.0794 0.5457 -0.0064 0.0030 -0.0149 0.0479 -0.0719 0.0019 -0.1631 -0.1491 -0.0170 0.0021 0.0045 -0.0872 -0.0024 -0.1055 -0.1741 -0.1316 0.1620 -0.0596 -0.0717 -0.1237 0.1464 0.6244 -0.3324 233. (0.00010) RY*(10) C 9 s( 25.91%)p 0.86( 22.35%)d 2.00( 51.74%) 0.0000 -0.0224 0.0354 0.5026 -0.0692 -0.0026 -0.0242 -0.1669 -0.0253 -0.0167 0.0010 -0.2154 -0.3783 -0.0017 0.0523 -0.0348 -0.0254 -0.2931 -0.2216 0.0996 -0.1385 0.0759 0.0333 -0.1665 0.0908 -0.5494 0.0925 234. (0.00007) RY*(11) C 9 s( 5.32%)p 5.25( 27.91%)d12.56( 66.78%) 235. (0.00007) RY*(12) C 9 s( 0.56%)p99.99( 58.88%)d72.61( 40.56%) 236. (0.00004) RY*(13) C 9 s( 1.80%)p34.50( 62.23%)d19.94( 35.97%) 237. (0.00005) RY*(14) C 9 s( 5.28%)p 3.92( 20.68%)d14.02( 74.04%) 238. (0.00002) RY*(15) C 9 s( 16.90%)p 3.51( 59.24%)d 1.41( 23.85%) 239. (0.00002) RY*(16) C 9 s( 22.99%)p 0.63( 14.54%)d 2.72( 62.47%) 240. (0.00002) RY*(17) C 9 s( 18.79%)p 2.82( 52.98%)d 1.50( 28.24%) 241. (0.00000) RY*(18) C 9 s( 0.04%)p23.91( 0.93%)d99.99( 99.03%) 242. (0.00000) RY*(19) C 9 s( 68.82%)p 0.40( 27.60%)d 0.05( 3.58%) 243. (0.00000) RY*(20) C 9 s( 0.54%)p99.99( 96.28%)d 5.84( 3.18%) 244. (0.00001) RY*(21) C 9 s( 1.67%)p10.74( 17.90%)d48.24( 80.43%) 245. (0.00000) RY*(22) C 9 s( 2.01%)p 1.39( 2.80%)d47.42( 95.20%) 246. (0.00115) RY*( 1) H 10 s( 99.66%)p 0.00( 0.34%) -0.0033 0.9983 0.0000 0.0583 -0.0066 0.0019 247. (0.00020) RY*( 2) H 10 s( 3.44%)p28.09( 96.56%) 0.0013 -0.0037 0.1854 0.0876 -0.0703 -0.9762 248. (0.00017) RY*( 3) H 10 s( 76.25%)p 0.31( 23.75%) 0.0085 0.0125 0.8731 -0.2620 -0.3745 0.1692 249. (0.00005) RY*( 4) H 10 s( 16.31%)p 5.13( 83.69%) 250. (0.00004) RY*( 5) H 10 s( 4.39%)p21.78( 95.61%) 251. (0.00088) RY*( 1) H 11 s( 98.47%)p 0.02( 1.53%) -0.0026 0.9923 -0.0013 -0.1220 -0.0093 0.0188 252. (0.00017) RY*( 2) H 11 s( 5.86%)p16.07( 94.14%) 0.0022 -0.0339 0.2396 -0.1203 -0.1435 0.9520 253. (0.00015) RY*( 3) H 11 s( 75.89%)p 0.32( 24.11%) 0.0086 0.0240 0.8707 0.1754 -0.3821 -0.2538 254. (0.00004) RY*( 4) H 11 s( 16.92%)p 4.91( 83.08%) 255. (0.00003) RY*( 5) H 11 s( 2.92%)p33.28( 97.08%) 256. (0.01794) RY*( 1) N 12 s( 0.01%)p99.99( 97.30%)d99.99( 2.69%) 0.0000 0.0000 0.0106 0.0055 0.0009 0.0054 0.0757 -0.0046 -0.0025 0.0635 0.9735 -0.0259 -0.0218 -0.0087 -0.1196 0.0026 0.0026 -0.1310 -0.0129 0.0286 -0.0002 0.0860 0.0009 -0.0320 -0.0043 -0.0170 -0.0019 257. (0.00923) RY*( 2) N 12 s( 10.94%)p 4.98( 54.51%)d 3.16( 34.55%) 0.0000 0.0465 0.2735 0.1800 -0.0048 0.0460 0.5577 0.2404 -0.0170 -0.0050 -0.0955 -0.0264 -0.0002 -0.0189 -0.3786 -0.1412 0.0198 -0.0546 -0.0129 -0.1311 -0.0626 0.2037 0.0012 0.5015 0.0167 0.1649 -0.0278 258. (0.00742) RY*( 3) N 12 s( 0.06%)p28.61( 1.61%)d99.99( 98.33%) -0.0000 -0.0020 0.0153 0.0179 -0.0024 -0.0251 0.0836 -0.0024 -0.0021 -0.0104 -0.0143 -0.0768 0.0090 -0.0345 -0.0300 -0.0102 0.0029 -0.5745 0.0438 -0.0043 -0.0121 -0.7824 0.0118 0.0523 0.0123 0.1896 -0.0105 259. (0.00386) RY*( 4) N 12 s( 31.72%)p 0.83( 26.23%)d 1.33( 42.05%) -0.0000 0.0322 0.5549 -0.0841 -0.0344 0.0172 0.3397 -0.2012 -0.0317 -0.0010 -0.0722 0.0312 0.0066 -0.0064 -0.2745 0.1520 0.0182 0.0789 0.0046 0.1022 0.0310 -0.1077 0.0067 -0.5667 0.0151 -0.2625 0.0309 260. (0.00328) RY*( 5) N 12 s( 0.04%)p99.99( 3.63%)d99.99( 96.33%) 0.0000 -0.0026 -0.0072 0.0166 0.0046 0.0040 -0.0813 0.0136 -0.0035 0.0226 -0.1572 0.0640 0.0039 -0.0004 -0.0027 -0.0105 -0.0080 -0.7844 0.0519 0.1398 -0.0101 0.5320 -0.0170 -0.1852 0.0100 -0.0892 0.0012 261. (0.00234) RY*( 6) N 12 s( 4.10%)p18.74( 76.84%)d 4.65( 19.05%) 0.0000 -0.0052 0.1562 0.1265 0.0239 0.0283 -0.5795 -0.0718 -0.0502 -0.0015 -0.0259 0.0011 -0.0043 0.0194 -0.6284 0.1537 -0.0677 0.0557 -0.0002 0.0822 -0.0993 0.0228 0.0022 -0.0188 -0.0191 0.4069 -0.0633 262. (0.00061) RY*( 7) N 12 s( 53.19%)p 0.75( 39.66%)d 0.13( 7.14%) 0.0000 -0.0301 0.7146 -0.1185 0.0792 0.0403 -0.3538 0.2867 -0.0838 -0.0068 0.0700 -0.0141 0.0205 -0.0310 0.3798 -0.1358 0.1067 -0.0226 0.0012 0.1168 0.0862 -0.0186 -0.0011 0.2195 0.0022 -0.0362 -0.0052 263. (0.00019) RY*( 8) N 12 s( 0.66%)p17.16( 11.36%)d99.99( 87.97%) -0.0000 0.0187 -0.0519 -0.0266 0.0536 -0.0083 0.1725 -0.1920 0.0198 -0.0018 -0.0096 -0.1097 0.0966 -0.0076 0.1082 0.0531 0.1025 0.0788 -0.0351 0.8498 -0.3100 0.0115 -0.0425 0.1573 0.0252 0.1425 -0.0807 264. (0.00010) RY*( 9) N 12 s( 1.28%)p66.63( 85.36%)d10.43( 13.36%) 265. (0.00005) RY*(10) N 12 s( 1.14%)p23.96( 27.30%)d62.82( 71.56%) 266. (0.00004) RY*(11) N 12 s( 45.94%)p 0.56( 25.90%)d 0.61( 28.16%) 267. (0.00002) RY*(12) N 12 s( 13.06%)p 2.48( 32.37%)d 4.18( 54.57%) 268. (0.00001) RY*(13) N 12 s( 20.22%)p 2.36( 47.66%)d 1.59( 32.12%) 269. (0.00000) RY*(14) N 12 s( 1.41%)p 9.83( 13.88%)d60.01( 84.71%) 270. (0.00000) RY*(15) N 12 s( 0.05%)p99.99( 76.09%)d99.99( 23.85%) 271. (0.00000) RY*(16) N 12 s( 8.71%)p 0.45( 3.91%)d10.03( 87.38%) 272. (0.00000) RY*(17) N 12 s( 98.55%)p 0.00( 0.47%)d 0.01( 0.98%) 273. (0.00000) RY*(18) N 12 s( 4.67%)p17.71( 82.67%)d 2.71( 12.66%) 274. (0.00000) RY*(19) N 12 s( 0.44%)p99.99( 92.72%)d15.50( 6.84%) 275. (0.00000) RY*(20) N 12 s( 0.05%)p35.86( 1.68%)d99.99( 98.27%) 276. (0.00000) RY*(21) N 12 s( 1.14%)p82.44( 93.99%)d 4.28( 4.87%) 277. (0.00000) RY*(22) N 12 s( 2.66%)p 1.98( 5.27%)d34.58( 92.07%) 278. (0.00343) RY*( 1) O 13 s( 10.88%)p 7.96( 86.65%)d 0.23( 2.47%) -0.0000 0.0046 0.3268 0.0449 -0.0003 -0.0112 0.7311 0.0161 0.0220 0.0069 0.2847 -0.0209 -0.0645 0.0079 -0.4950 0.0157 -0.0099 -0.0511 -0.0604 -0.0855 -0.0099 0.0218 0.0486 0.0582 0.0464 -0.0469 0.0201 279. (0.00197) RY*( 2) O 13 s( 0.55%)p99.99( 94.95%)d 8.11( 4.49%) 0.0000 0.0007 0.0731 -0.0141 -0.0000 0.0097 0.4966 -0.1067 0.0137 0.0039 0.0804 -0.0133 -0.0070 0.0152 0.8187 -0.1167 0.0203 -0.0760 -0.0628 -0.0270 0.0396 -0.1066 -0.1169 -0.0186 0.0429 0.0647 -0.0387 280. (0.00064) RY*( 3) O 13 s( 44.34%)p 0.91( 40.22%)d 0.35( 15.44%) 0.0000 -0.0059 0.5273 0.4066 -0.0041 -0.0102 -0.0085 0.2088 0.0984 -0.0125 -0.5451 0.0388 -0.2002 0.0074 0.0336 -0.0893 -0.0254 0.2340 -0.0283 0.0529 -0.0221 -0.1785 0.0238 -0.2375 -0.0179 -0.0742 -0.0303 281. (0.00025) RY*( 4) O 13 s( 49.57%)p 0.57( 28.14%)d 0.45( 22.29%) -0.0000 0.0007 0.5939 -0.3777 -0.0185 -0.0027 -0.2636 -0.3518 0.0387 0.0031 0.1241 -0.1142 -0.1510 -0.0061 0.0452 0.1825 0.0074 -0.2763 0.0770 0.0554 -0.0164 0.1531 0.0037 -0.2838 0.1337 0.1236 0.0118 282. (0.00013) RY*( 5) O 13 s( 11.82%)p 4.17( 49.30%)d 3.29( 38.88%) -0.0000 0.0167 0.3416 0.0321 0.0137 -0.0202 -0.2955 0.2805 0.0422 0.0608 0.5321 0.0699 -0.0114 0.0069 0.1013 -0.1506 0.0046 0.3475 -0.0406 -0.1475 0.0123 -0.2006 0.0405 0.3457 -0.0467 0.2802 -0.0491 283. (0.00009) RY*( 6) O 13 s( 18.59%)p 3.43( 63.69%)d 0.95( 17.71%) 284. (0.00007) RY*( 7) O 13 s( 10.45%)p 2.50( 26.12%)d 6.07( 63.43%) 285. (0.00003) RY*( 8) O 13 s( 19.47%)p 2.80( 54.48%)d 1.34( 26.04%) 286. (0.00003) RY*( 9) O 13 s( 0.32%)p99.99( 37.83%)d99.99( 61.85%) 287. (0.00000) RY*(10) O 13 s( 99.89%)p 0.00( 0.05%)d 0.00( 0.06%) 288. (0.00001) RY*(11) O 13 s( 0.45%)p99.99( 97.89%)d 3.67( 1.66%) 289. (0.00000) RY*(12) O 13 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.62%) 290. (0.00000) RY*(13) O 13 s( 0.77%)p99.99( 95.93%)d 4.27( 3.30%) 291. (0.00000) RY*(14) O 13 s( 1.47%)p 4.48( 6.57%)d62.69( 91.96%) 292. (0.00001) RY*(15) O 13 s( 7.81%)p 4.17( 32.58%)d 7.63( 59.61%) 293. (0.00000) RY*(16) O 13 s( 0.11%)p 4.32( 0.46%)d99.99( 99.43%) 294. (0.00000) RY*(17) O 13 s( 1.67%)p 4.86( 8.13%)d53.90( 90.20%) 295. (0.00000) RY*(18) O 13 s( 1.10%)p 3.23( 3.56%)d86.57( 95.34%) 296. (0.00001) RY*(19) O 13 s( 5.26%)p 3.27( 17.20%)d14.73( 77.53%) 297. (0.00000) RY*(20) O 13 s( 0.50%)p 4.71( 2.36%)d99.99( 97.14%) 298. (0.00000) RY*(21) O 13 s( 14.87%)p 3.69( 54.85%)d 2.04( 30.28%) 299. (0.00000) RY*(22) O 13 s( 0.06%)p11.23( 0.72%)d99.99( 99.21%) 300. (0.00342) RY*( 1) O 14 s( 13.57%)p 6.18( 83.85%)d 0.19( 2.58%) -0.0000 0.0047 0.3668 0.0328 -0.0006 -0.0122 0.6666 0.0218 0.0367 -0.0039 -0.5053 0.0232 0.0645 0.0089 -0.3622 -0.0049 -0.0309 0.0072 0.0363 -0.1062 -0.0231 -0.0084 -0.0143 0.0702 0.0698 -0.0387 0.0326 301. (0.00163) RY*( 2) O 14 s( 0.33%)p99.99( 95.09%)d13.92( 4.58%) -0.0000 -0.0011 0.0574 0.0002 0.0005 0.0026 0.4838 -0.0984 0.0128 0.0002 0.0780 -0.0133 0.0005 0.0024 0.8273 -0.1252 0.0228 0.0647 0.0644 -0.0101 0.0382 0.1350 0.0900 -0.0302 0.0333 0.0108 -0.0864 302. (0.00066) RY*( 3) O 14 s( 45.65%)p 0.85( 38.85%)d 0.34( 15.49%) -0.0000 -0.0055 0.5616 0.3757 -0.0038 -0.0087 0.0281 0.1991 0.1305 0.0134 0.5163 -0.1136 0.1760 0.0047 -0.0963 -0.0680 -0.0799 -0.1130 0.0200 0.1280 -0.0364 0.0377 -0.0307 -0.3256 -0.0076 -0.1241 -0.0144 303. (0.00022) RY*( 4) O 14 s( 47.02%)p 0.60( 27.99%)d 0.53( 24.98%) -0.0000 0.0004 0.5329 -0.4311 -0.0205 -0.0034 -0.2836 -0.3267 0.0775 -0.0009 -0.1028 0.1504 0.1364 -0.0009 0.1103 0.1441 -0.0452 0.3872 -0.1060 0.0352 -0.0176 -0.1320 0.0298 -0.1717 0.1182 0.1582 0.0172 304. (0.00014) RY*( 5) O 14 s( 9.87%)p 5.72( 56.40%)d 3.42( 33.74%) -0.0000 0.0165 0.3109 -0.0398 0.0128 -0.0289 -0.3828 0.2901 0.0505 -0.0516 -0.4519 -0.2258 0.0007 0.0217 0.2417 -0.1144 -0.0061 -0.4219 0.0661 0.0430 -0.0221 0.3384 -0.0643 0.1419 -0.0172 0.1155 -0.0173 305. (0.00010) RY*( 6) O 14 s( 18.24%)p 3.72( 67.77%)d 0.77( 13.99%) 306. (0.00006) RY*( 7) O 14 s( 8.77%)p 3.43( 30.03%)d 6.98( 61.20%) 307. (0.00002) RY*( 8) O 14 s( 13.94%)p 5.55( 77.28%)d 0.63( 8.78%) 308. (0.00001) RY*( 9) O 14 s( 5.29%)p 5.49( 29.01%)d12.43( 65.71%) 309. (0.00002) RY*(10) O 14 s( 8.17%)p 1.42( 11.63%)d 9.82( 80.20%) 310. (0.00002) RY*(11) O 14 s( 1.41%)p16.34( 22.97%)d53.79( 75.62%) 311. (0.00000) RY*(12) O 14 s( 0.59%)p99.99( 96.06%)d 5.73( 3.36%) 312. (0.00000) RY*(13) O 14 s( 16.85%)p 3.44( 58.03%)d 1.49( 25.12%) 313. (0.00000) RY*(14) O 14 s( 0.22%)p17.62( 3.87%)d99.99( 95.91%) 314. (0.00000) RY*(15) O 14 s( 99.89%)p 0.00( 0.05%)d 0.00( 0.06%) 315. (0.00000) RY*(16) O 14 s( 0.51%)p 2.78( 1.41%)d99.99( 98.08%) 316. (0.00000) RY*(17) O 14 s( 1.13%)p11.72( 13.23%)d75.89( 85.64%) 317. (0.00000) RY*(18) O 14 s( 0.45%)p 4.97( 2.23%)d99.99( 97.32%) 318. (0.00000) RY*(19) O 14 s( 0.67%)p99.99( 94.46%)d 7.28( 4.88%) 319. (0.00000) RY*(20) O 14 s( 0.85%)p 3.35( 2.84%)d99.99( 96.31%) 320. (0.00000) RY*(21) O 14 s( 6.34%)p13.70( 86.86%)d 1.07( 6.80%) 321. (0.00000) RY*(22) O 14 s( 0.25%)p 4.49( 1.13%)d99.99( 98.62%) 322. (0.00109) RY*( 1) H 15 s( 96.92%)p 0.03( 3.08%) -0.0035 0.9845 0.0007 -0.1495 0.0199 -0.0900 323. (0.00015) RY*( 2) H 15 s( 0.23%)p99.99( 99.77%) 0.0010 -0.0002 0.0485 -0.1752 -0.9807 0.0725 324. (0.00012) RY*( 3) H 15 s( 3.51%)p27.51( 96.49%) 0.0096 -0.0413 0.1824 -0.6677 0.1799 0.6977 325. (0.00006) RY*( 4) H 15 s( 95.62%)p 0.05( 4.38%) 326. (0.00004) RY*( 5) H 15 s( 3.76%)p25.61( 96.24%) 327. (0.00083) RY*( 1) H 16 s( 98.45%)p 0.02( 1.55%) -0.0025 0.9922 -0.0015 -0.1157 0.0344 0.0307 328. (0.00018) RY*( 2) H 16 s( 10.48%)p 8.55( 89.52%) 0.0029 -0.0420 0.3209 -0.0512 0.2369 0.9146 329. (0.00015) RY*( 3) H 16 s( 71.86%)p 0.39( 28.14%) 0.0083 0.0332 0.8470 0.2652 0.2903 -0.3561 330. (0.00004) RY*( 4) H 16 s( 11.42%)p 7.76( 88.58%) 331. (0.00003) RY*( 5) H 16 s( 7.85%)p11.74( 92.15%) 332. (0.00067) RY*( 1) H 17 s( 99.67%)p 0.00( 0.33%) -0.0026 0.9983 -0.0028 0.0331 -0.0442 -0.0160 333. (0.00022) RY*( 2) H 17 s( 0.18%)p99.99( 99.82%) 0.0006 -0.0218 0.0362 0.1216 -0.0463 -0.9906 334. (0.00015) RY*( 3) H 17 s( 77.39%)p 0.29( 22.61%) 0.0092 0.0267 0.8793 -0.1175 0.4607 -0.0044 335. (0.00004) RY*( 4) H 17 s( 21.65%)p 3.62( 78.35%) 336. (0.00003) RY*( 5) H 17 s( 1.16%)p85.55( 98.84%) 337. (0.00150) RY*( 1) H 18 s( 99.02%)p 0.01( 0.98%) 0.0069 0.9950 -0.0044 -0.0824 0.0526 -0.0167 338. (0.00046) RY*( 2) H 18 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0038 0.0082 -0.1262 0.0455 0.9909 339. (0.00038) RY*( 3) H 18 s( 90.43%)p 0.11( 9.57%) 0.0025 0.0047 0.9509 0.1706 0.2581 0.0020 340. (0.00011) RY*( 4) H 18 s( 6.66%)p14.01( 93.34%) -0.0023 -0.0580 0.2515 -0.9030 -0.3279 -0.1018 341. (0.00004) RY*( 5) H 18 s( 3.93%)p24.46( 96.07%) 342. (0.00238) RY*( 1) O 19 s( 1.28%)p74.80( 95.74%)d 2.33( 2.98%) 0.0000 0.0029 0.1092 0.0293 0.0027 0.0171 -0.9631 -0.0532 0.0221 0.0095 -0.0287 0.0709 0.0495 0.0017 -0.1328 -0.0151 0.0008 -0.0522 0.1437 0.0093 -0.0124 -0.0042 0.0169 0.0601 -0.0474 -0.0023 -0.0054 343. (0.00087) RY*( 2) O 19 s( 76.41%)p 0.28( 21.61%)d 0.03( 1.99%) 0.0000 0.0015 0.8680 -0.1033 -0.0079 0.0026 0.0714 0.1842 -0.0329 0.0151 -0.3172 -0.2607 -0.0576 -0.0005 0.0479 0.0389 -0.0000 -0.0741 0.0155 -0.0072 0.0068 0.0046 0.0019 0.0581 0.0566 0.0861 -0.0024 344. (0.00064) RY*( 3) O 19 s( 0.04%)p99.99( 95.00%)d99.99( 4.96%) 0.0000 -0.0000 0.0201 0.0008 -0.0007 0.0005 0.1331 0.0336 -0.0048 -0.0003 -0.0499 -0.0165 -0.0019 -0.0035 -0.9422 -0.2012 0.0125 0.0143 -0.0274 0.0038 -0.0238 -0.1193 0.1816 0.0004 -0.0022 0.0170 -0.0238 345. (0.00019) RY*( 4) O 19 s( 1.93%)p20.72( 40.01%)d30.07( 58.06%) -0.0000 0.0117 0.1379 -0.0123 -0.0036 0.0266 0.0875 -0.1606 0.0109 0.0414 0.5902 -0.1159 0.0417 0.0012 -0.0196 -0.0148 0.0009 -0.4657 0.1266 0.1151 -0.0231 -0.0338 0.0206 0.5724 -0.0340 -0.0425 0.0413 346. (0.00014) RY*( 5) O 19 s( 4.86%)p13.93( 67.67%)d 5.66( 27.47%) -0.0000 0.0103 -0.0117 0.2183 -0.0262 -0.0191 -0.1241 0.4691 -0.0992 0.0192 0.4946 -0.4101 -0.1226 -0.0036 -0.0294 0.0447 -0.0010 0.3988 -0.1645 -0.1185 0.0397 0.0773 -0.0288 -0.0073 0.0753 0.2420 -0.0435 347. (0.00010) RY*( 6) O 19 s( 0.61%)p21.61( 13.17%)d99.99( 86.22%) 348. (0.00008) RY*( 7) O 19 s( 20.21%)p 1.44( 29.10%)d 2.51( 50.69%) 349. (0.00005) RY*( 8) O 19 s( 7.46%)p 8.22( 61.37%)d 4.18( 31.17%) 350. (0.00003) RY*( 9) O 19 s( 20.47%)p 2.96( 60.63%)d 0.92( 18.90%) 351. (0.00003) RY*(10) O 19 s( 5.92%)p 3.31( 19.57%)d12.58( 74.51%) 352. (0.00001) RY*(11) O 19 s( 0.14%)p99.99( 79.16%)d99.99( 20.70%) 353. (0.00000) RY*(12) O 19 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.19%) 354. (0.00000) RY*(13) O 19 s( 60.01%)p 0.59( 35.23%)d 0.08( 4.76%) 355. (0.00000) RY*(14) O 19 s( 0.07%)p50.23( 3.76%)d99.99( 96.17%) 356. (0.00000) RY*(15) O 19 s( 99.72%)p 0.00( 0.25%)d 0.00( 0.03%) 357. (0.00000) RY*(16) O 19 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 358. (0.00000) RY*(17) O 19 s( 0.00%)p 1.00( 2.33%)d41.94( 97.67%) 359. (0.00000) RY*(18) O 19 s( 0.00%)p 1.00( 11.27%)d 7.87( 88.73%) 360. (0.00000) RY*(19) O 19 s( 0.09%)p99.99( 65.72%)d99.99( 34.19%) 361. (0.00000) RY*(20) O 19 s( 0.44%)p 3.85( 1.69%)d99.99( 97.87%) 362. (0.00000) RY*(21) O 19 s( 0.24%)p99.99( 96.74%)d12.77( 3.03%) 363. (0.00000) RY*(22) O 19 s( 0.12%)p12.02( 1.43%)d99.99( 98.45%) 364. (0.00060) RY*( 1) H 20 s( 95.02%)p 0.05( 4.98%) -0.0021 0.9748 -0.0077 0.2155 -0.0469 0.0334 365. (0.00014) RY*( 2) H 20 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0014 0.0090 0.1342 -0.0600 -0.9891 366. (0.00011) RY*( 3) H 20 s( 35.40%)p 1.82( 64.60%) 0.0072 -0.0605 0.5918 0.1118 -0.7930 0.0686 367. (0.00010) RY*( 4) H 20 s( 43.06%)p 1.32( 56.94%) 368. (0.00003) RY*( 5) H 20 s( 26.54%)p 2.77( 73.46%) 369. (0.00070) RY*( 1) H 21 s( 95.60%)p 0.05( 4.40%) -0.0035 0.9777 -0.0038 0.1067 -0.1105 -0.1429 370. (0.00013) RY*( 2) H 21 s( 36.62%)p 1.73( 63.38%) 0.0007 0.0264 0.6045 -0.2752 -0.6104 0.4308 371. (0.00011) RY*( 3) H 21 s( 6.55%)p14.27( 93.45%) 0.0011 -0.0295 0.2542 0.8871 0.1102 0.3680 372. (0.00008) RY*( 4) H 21 s( 54.39%)p 0.84( 45.61%) 373. (0.00002) RY*( 5) H 21 s( 6.87%)p13.56( 93.13%) 374. (0.00070) RY*( 1) H 22 s( 95.59%)p 0.05( 4.41%) -0.0035 0.9777 -0.0038 0.0678 -0.0918 0.1763 375. (0.00013) RY*( 2) H 22 s( 36.22%)p 1.76( 63.78%) 0.0006 0.0269 0.6012 -0.1626 -0.6608 -0.4180 376. (0.00011) RY*( 3) H 22 s( 6.30%)p14.88( 93.70%) 0.0012 -0.0316 0.2489 0.9538 0.0815 -0.1437 377. (0.00008) RY*( 4) H 22 s( 55.02%)p 0.82( 44.98%) 378. (0.00002) RY*( 5) H 22 s( 6.89%)p13.51( 93.11%) 379. (0.04621) BD*( 1) C 1 - C 2 ( 50.94%) 0.7137* C 1 s( 26.86%)p 2.72( 72.95%)d 0.01( 0.19%) 0.0003 0.5182 0.0102 -0.0053 0.0001 0.7531 -0.0123 -0.0106 -0.0028 -0.3840 0.0101 0.0035 0.0003 0.1199 -0.0022 -0.0016 -0.0004 -0.0281 -0.0003 0.0094 -0.0001 -0.0042 -0.0002 0.0255 -0.0020 -0.0191 -0.0008 ( 49.06%) -0.7004* C 2 s( 39.99%)p 1.50( 59.98%)d 0.00( 0.03%) -0.0001 0.6319 0.0231 -0.0018 0.0010 -0.6892 -0.0061 0.0067 0.0056 0.3353 0.0228 -0.0104 -0.0013 -0.1079 -0.0018 0.0015 0.0008 -0.0158 0.0020 0.0023 -0.0010 -0.0019 0.0004 0.0071 -0.0031 -0.0020 0.0022 380. (0.00286) BD*( 1) C 1 - H 20 ( 37.02%) 0.6084* C 1 s( 25.28%)p 2.95( 74.64%)d 0.00( 0.08%) 0.0001 -0.5028 0.0011 -0.0029 -0.0004 0.6348 -0.0038 0.0062 0.0005 0.5836 0.0168 0.0007 0.0007 0.0499 -0.0014 0.0007 0.0000 -0.0198 -0.0080 -0.0020 0.0001 -0.0005 -0.0010 0.0063 -0.0010 0.0174 0.0009 ( 62.98%) -0.7936* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0002 -0.0004 -0.0109 -0.0110 -0.0008 381. (0.00481) BD*( 1) C 1 - H 21 ( 38.26%) 0.6185* C 1 s( 23.92%)p 3.17( 75.94%)d 0.01( 0.13%) 0.0001 -0.4891 0.0031 -0.0012 0.0002 0.1639 -0.0203 0.0034 -0.0010 -0.5428 -0.0020 -0.0016 0.0001 -0.6614 -0.0057 -0.0003 -0.0016 0.0017 0.0014 -0.0079 0.0083 -0.0287 -0.0024 0.0107 0.0012 -0.0161 -0.0006 ( 61.74%) -0.7858* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 -0.0045 0.0087 0.0112 382. (0.00481) BD*( 1) C 1 - H 22 ( 38.22%) 0.6182* C 1 s( 23.91%)p 3.18( 75.96%)d 0.01( 0.13%) 0.0001 -0.4889 0.0031 -0.0013 0.0002 -0.0185 -0.0210 0.0031 -0.0014 -0.4638 -0.0017 -0.0016 0.0002 0.7373 0.0006 0.0014 0.0012 -0.0040 -0.0001 0.0173 -0.0066 0.0261 0.0022 0.0043 0.0029 -0.0157 -0.0045 ( 61.78%) -0.7860* H 22 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 -0.0013 0.0074 -0.0129 383. (0.12173) BD*( 1) C 2 - N 3 ( 65.78%) 0.8110* C 2 s( 26.55%)p 2.76( 73.34%)d 0.00( 0.11%) 0.0001 0.5152 -0.0003 0.0089 0.0003 0.6990 -0.0043 -0.0036 -0.0080 0.4897 -0.0218 -0.0027 -0.0051 0.0656 0.0005 -0.0004 -0.0008 0.0294 -0.0025 0.0018 -0.0019 0.0033 0.0004 0.0080 0.0001 -0.0101 0.0084 ( 34.22%) -0.5850* N 3 s( 33.97%)p 1.94( 65.94%)d 0.00( 0.10%) -0.0001 0.5828 -0.0031 0.0020 -0.0001 -0.6074 -0.0011 0.0081 0.0020 -0.5357 -0.0139 0.0063 0.0006 -0.0556 0.0004 0.0007 0.0002 0.0245 0.0008 0.0030 -0.0004 0.0016 0.0003 -0.0007 0.0009 -0.0190 0.0022 384. (0.01395) BD*( 1) C 2 - O 19 ( 65.48%) 0.8092* C 2 s( 33.50%)p 1.98( 66.39%)d 0.00( 0.11%) 0.0000 0.5774 -0.0390 -0.0051 -0.0029 0.1319 0.0025 -0.0026 -0.0029 -0.7997 0.0599 0.0112 -0.0009 0.0574 -0.0029 -0.0010 -0.0003 -0.0122 0.0014 0.0003 -0.0007 -0.0042 0.0009 -0.0264 0.0049 -0.0135 0.0054 ( 34.52%) -0.5875* O 19 s( 42.98%)p 1.31( 56.46%)d 0.01( 0.56%) 0.0000 0.6555 -0.0115 -0.0033 -0.0002 -0.0981 0.0033 -0.0005 0.0001 0.7429 -0.0121 0.0022 -0.0016 -0.0537 0.0010 -0.0003 0.0001 -0.0152 -0.0013 0.0008 0.0001 -0.0088 -0.0005 -0.0629 -0.0034 -0.0363 -0.0018 385. (0.14436) BD*( 2) C 2 - O 19 ( 66.81%) 0.8174* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 0.0012 -0.0002 -0.0001 -0.0000 -0.1291 -0.0037 -0.0018 -0.0025 0.0506 0.0016 0.0006 0.0009 0.9890 0.0271 0.0129 0.0174 0.0052 0.0006 0.0104 0.0051 -0.0357 -0.0022 0.0004 -0.0005 0.0058 0.0015 ( 33.19%) -0.5761* O 19 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) -0.0000 0.0014 0.0001 0.0001 -0.0000 -0.1286 0.0018 -0.0005 0.0003 0.0531 -0.0007 0.0002 -0.0001 0.9879 -0.0131 0.0052 -0.0026 -0.0087 -0.0001 -0.0038 -0.0008 0.0651 0.0004 -0.0030 0.0001 -0.0070 -0.0002 386. (0.02299) BD*( 1) N 3 - C 4 ( 38.50%) 0.6205* N 3 s( 40.05%)p 1.49( 59.82%)d 0.00( 0.13%) 0.0000 -0.6327 -0.0138 -0.0011 -0.0003 -0.7465 0.0071 0.0070 -0.0037 0.1693 0.0040 -0.0014 0.0014 -0.1106 0.0008 0.0008 -0.0005 0.0110 0.0015 -0.0088 -0.0006 0.0022 -0.0000 -0.0239 -0.0042 0.0221 -0.0003 ( 61.50%) -0.7842* C 4 s( 29.50%)p 2.39( 70.41%)d 0.00( 0.10%) 0.0000 -0.5423 0.0302 -0.0024 0.0001 0.8210 -0.0300 -0.0051 0.0006 -0.1316 0.0111 0.0008 -0.0004 0.1082 -0.0042 -0.0008 0.0000 0.0072 -0.0050 -0.0062 0.0034 0.0011 -0.0005 -0.0205 0.0138 0.0134 -0.0058 387. (0.41668) BD*( 2) N 3 - C 4 ( 24.13%) 0.4912* N 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0039 0.0004 -0.0003 0.0000 0.1333 -0.0007 0.0020 0.0001 -0.0441 0.0002 -0.0008 -0.0000 -0.9898 0.0043 -0.0188 0.0003 -0.0009 -0.0002 -0.0125 -0.0024 0.0025 0.0005 0.0016 0.0004 -0.0034 -0.0006 ( 75.87%) -0.8711* C 4 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 0.0014 -0.0000 -0.0004 -0.0002 0.1252 -0.0017 0.0034 0.0010 -0.0389 0.0004 -0.0017 -0.0004 -0.9902 0.0150 -0.0240 -0.0080 0.0024 -0.0011 0.0331 -0.0132 -0.0083 0.0017 -0.0038 0.0020 0.0080 -0.0036 388. (0.01690) BD*( 1) N 3 - H 18 ( 28.85%) 0.5372* N 3 s( 25.85%)p 2.86( 74.04%)d 0.00( 0.12%) 0.0004 -0.5083 0.0062 0.0035 0.0002 0.2337 -0.0109 -0.0019 0.0002 -0.8253 0.0025 0.0086 0.0009 0.0662 -0.0017 -0.0007 -0.0000 0.0076 0.0032 -0.0026 0.0012 0.0037 0.0005 0.0226 0.0051 0.0230 -0.0028 ( 71.15%) -0.8435* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0054 -0.0018 -0.0053 0.0197 -0.0015 389. (0.02371) BD*( 1) C 4 - C 5 ( 48.45%) 0.6960* C 4 s( 34.31%)p 1.91( 65.63%)d 0.00( 0.06%) 0.0001 -0.5857 -0.0076 0.0011 0.0004 -0.4861 -0.0282 0.0055 0.0011 -0.6463 -0.0001 0.0056 0.0016 -0.0369 -0.0036 0.0006 0.0002 -0.0124 0.0100 -0.0014 -0.0014 0.0001 0.0016 0.0098 -0.0003 0.0139 0.0043 ( 51.55%) -0.7180* C 5 s( 32.32%)p 2.09( 67.54%)d 0.00( 0.15%) -0.0002 -0.5685 0.0046 0.0019 -0.0012 0.5196 -0.0263 -0.0060 -0.0032 0.6354 0.0117 -0.0099 0.0004 0.0239 -0.0040 -0.0004 -0.0003 -0.0197 -0.0101 -0.0040 0.0014 0.0007 -0.0015 0.0098 0.0022 0.0289 -0.0034 390. (0.02681) BD*( 1) C 4 - C 9 ( 48.04%) 0.6931* C 4 s( 36.04%)p 1.77( 63.92%)d 0.00( 0.04%) 0.0000 -0.6002 -0.0111 0.0014 -0.0002 -0.2679 -0.0186 0.0013 0.0003 0.7502 0.0067 -0.0068 -0.0012 -0.0642 -0.0028 0.0005 0.0002 0.0055 -0.0072 -0.0013 -0.0013 0.0015 -0.0010 0.0120 -0.0073 0.0115 0.0029 ( 51.96%) -0.7209* C 9 s( 31.48%)p 2.17( 68.37%)d 0.00( 0.15%) -0.0001 -0.5610 -0.0069 0.0020 -0.0009 0.3367 -0.0269 -0.0033 -0.0026 -0.7530 -0.0053 0.0108 -0.0002 0.0499 -0.0035 -0.0008 -0.0002 0.0124 0.0075 -0.0039 0.0012 0.0030 0.0010 0.0204 0.0064 0.0277 -0.0031 391. (0.01228) BD*( 1) C 5 - C 6 ( 49.25%) 0.7018* C 5 s( 38.12%)p 1.62( 61.78%)d 0.00( 0.10%) -0.0000 -0.6170 0.0216 -0.0008 0.0001 -0.7739 0.0211 0.0096 -0.0019 0.0843 0.0352 -0.0033 0.0013 -0.1002 0.0007 0.0016 -0.0006 0.0109 0.0031 -0.0074 -0.0014 0.0030 -0.0006 -0.0133 -0.0122 0.0226 -0.0002 ( 50.75%) -0.7124* C 6 s( 37.96%)p 1.63( 61.92%)d 0.00( 0.12%) -0.0000 -0.6158 0.0197 -0.0010 -0.0013 0.7736 -0.0132 0.0101 0.0031 -0.0967 0.0421 0.0045 0.0012 0.0967 -0.0060 0.0003 0.0011 -0.0009 0.0031 -0.0067 -0.0017 0.0026 -0.0011 -0.0226 -0.0099 0.0228 -0.0013 392. (0.07157) BD*( 2) C 5 - C 6 ( 44.30%) 0.6656* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0001 -0.0028 -0.0012 -0.0003 -0.0003 0.1232 0.0005 0.0001 0.0006 -0.0661 0.0008 -0.0016 0.0002 -0.9897 -0.0097 -0.0126 -0.0044 -0.0025 -0.0009 -0.0141 -0.0060 0.0193 -0.0018 0.0005 0.0007 -0.0054 -0.0008 ( 55.70%) -0.7463* C 6 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0001 0.0064 -0.0006 -0.0021 -0.0002 0.1191 0.0006 -0.0003 -0.0008 -0.0790 -0.0037 0.0009 -0.0001 -0.9891 -0.0082 0.0115 -0.0036 -0.0004 0.0008 0.0275 0.0064 0.0110 -0.0054 -0.0033 -0.0003 0.0009 0.0035 393. (0.01476) BD*( 1) C 5 - H 17 ( 38.04%) 0.6168* C 5 s( 29.43%)p 2.40( 70.53%)d 0.00( 0.05%) 0.0004 -0.5420 -0.0212 -0.0006 0.0010 0.3369 0.0196 -0.0019 -0.0006 -0.7632 -0.0060 -0.0046 0.0031 0.0944 0.0028 0.0002 -0.0002 0.0113 0.0075 -0.0028 0.0002 0.0033 0.0018 0.0058 0.0087 0.0118 0.0021 ( 61.96%) -0.7872* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 -0.0065 0.0199 -0.0023 394. (0.02125) BD*( 1) C 6 - C 7 ( 52.00%) 0.7211* C 6 s( 31.97%)p 2.12( 67.90%)d 0.00( 0.13%) 0.0001 0.5654 -0.0019 -0.0045 -0.0004 0.3448 -0.0286 0.0023 -0.0024 -0.7403 -0.0099 -0.0130 0.0022 0.1044 -0.0081 0.0012 0.0011 -0.0083 -0.0070 0.0017 -0.0004 -0.0060 -0.0004 -0.0194 -0.0039 -0.0262 0.0045 ( 48.00%) -0.6928* C 7 s( 30.95%)p 2.23( 68.97%)d 0.00( 0.08%) 0.0001 0.5561 0.0134 -0.0031 -0.0001 -0.3105 -0.0152 0.0040 0.0004 0.7536 -0.0145 -0.0059 -0.0027 -0.1575 -0.0063 0.0034 -0.0015 -0.0144 -0.0041 0.0082 -0.0012 -0.0078 -0.0012 -0.0144 -0.0052 -0.0156 0.0023 395. (0.01191) BD*( 1) C 6 - H 16 ( 37.03%) 0.6085* C 6 s( 29.91%)p 2.34( 70.04%)d 0.00( 0.05%) 0.0003 -0.5467 -0.0166 -0.0029 0.0008 -0.5153 -0.0095 0.0023 0.0019 -0.6591 -0.0103 0.0057 0.0006 -0.0129 -0.0038 0.0015 -0.0007 -0.0147 -0.0098 -0.0024 0.0021 -0.0013 -0.0003 0.0052 0.0025 0.0105 0.0026 ( 62.97%) -0.7935* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 -0.0004 0.0128 0.0175 -0.0006 396. (0.02109) BD*( 1) C 7 - C 8 ( 47.74%) 0.6909* C 7 s( 30.97%)p 2.23( 68.95%)d 0.00( 0.09%) -0.0001 -0.5563 -0.0130 0.0033 0.0001 0.5050 0.0103 -0.0051 -0.0010 0.6459 -0.0172 -0.0049 -0.0023 0.1294 0.0064 -0.0036 0.0017 -0.0206 -0.0061 -0.0090 0.0009 -0.0041 -0.0013 0.0049 0.0022 0.0160 -0.0021 ( 52.26%) -0.7229* C 8 s( 31.96%)p 2.13( 67.92%)d 0.00( 0.12%) -0.0001 -0.5653 0.0049 0.0040 0.0008 -0.5264 0.0250 -0.0056 0.0031 -0.6282 -0.0150 -0.0115 0.0014 -0.0795 0.0080 -0.0008 -0.0012 -0.0174 -0.0082 -0.0021 0.0005 -0.0031 -0.0007 0.0125 -0.0001 0.0258 -0.0042 397. (0.16717) BD*( 1) C 7 - N 12 ( 61.49%) 0.7842* C 7 s( 17.81%)p 4.61( 82.03%)d 0.01( 0.17%) -0.0002 0.4219 -0.0000 0.0052 0.0007 0.7392 -0.0028 0.0059 -0.0024 -0.1129 0.0011 -0.0007 0.0006 -0.5109 -0.0003 -0.0023 -0.0010 -0.0069 -0.0014 -0.0329 0.0003 0.0055 0.0001 0.0217 0.0046 -0.0009 0.0016 ( 38.51%) -0.6205* N 12 s( 31.16%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0003 0.5559 0.0505 0.0006 0.0003 -0.7020 -0.0253 0.0206 0.0004 0.1114 0.0031 -0.0028 -0.0001 0.4261 0.0095 -0.0098 0.0002 -0.0040 -0.0001 -0.0080 -0.0024 0.0046 0.0000 0.0191 -0.0002 0.0048 -0.0007 398. (0.01932) BD*( 1) C 7 - H 15 ( 35.69%) 0.5974* C 7 s( 20.33%)p 3.91( 79.56%)d 0.01( 0.11%) 0.0001 -0.4504 0.0200 -0.0051 0.0003 -0.3157 -0.0086 -0.0008 -0.0003 0.0271 0.0008 0.0000 -0.0003 -0.8337 -0.0065 -0.0039 -0.0046 0.0007 -0.0000 -0.0179 -0.0021 0.0018 0.0002 -0.0031 -0.0005 -0.0274 -0.0012 ( 64.31%) -0.8019* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0000 0.0055 -0.0006 0.0192 399. (0.01333) BD*( 1) C 8 - C 9 ( 50.63%) 0.7116* C 8 s( 38.15%)p 1.62( 61.73%)d 0.00( 0.12%) 0.0000 0.6175 -0.0158 0.0004 0.0017 -0.7721 0.0210 -0.0088 -0.0028 0.1027 0.0369 0.0070 0.0013 -0.0931 0.0037 -0.0007 -0.0010 -0.0122 -0.0020 0.0072 0.0013 -0.0000 -0.0009 0.0190 0.0100 -0.0225 0.0014 ( 49.37%) -0.7026* C 9 s( 37.28%)p 1.68( 62.62%)d 0.00( 0.10%) 0.0000 0.6101 0.0233 0.0017 -0.0002 0.7766 -0.0133 -0.0090 0.0014 -0.1006 0.0402 -0.0036 0.0007 0.1049 -0.0025 -0.0012 0.0004 0.0027 -0.0022 0.0074 0.0014 0.0000 -0.0002 0.0182 0.0120 -0.0216 0.0001 400. (0.06658) BD*( 2) C 8 - C 9 ( 55.40%) 0.7443* C 8 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) -0.0001 -0.0087 -0.0012 0.0018 0.0000 -0.1280 -0.0019 0.0011 0.0006 -0.0102 -0.0031 0.0005 -0.0001 0.9910 0.0095 -0.0116 0.0041 -0.0029 0.0004 -0.0233 -0.0072 0.0191 -0.0047 0.0018 0.0007 -0.0023 -0.0028 ( 44.60%) -0.6679* C 9 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0001 0.0015 -0.0009 -0.0001 0.0003 -0.1344 -0.0002 -0.0011 -0.0003 0.0044 0.0011 -0.0006 0.0005 0.9903 0.0099 0.0139 0.0048 -0.0016 -0.0002 0.0218 0.0033 0.0197 -0.0043 -0.0025 -0.0008 0.0045 0.0008 401. (0.01227) BD*( 1) C 8 - H 11 ( 37.05%) 0.6087* C 8 s( 29.72%)p 2.36( 70.23%)d 0.00( 0.05%) -0.0003 0.5449 0.0160 0.0029 -0.0008 0.3282 0.0080 -0.0008 -0.0014 -0.7699 -0.0105 0.0058 0.0011 0.0392 0.0036 -0.0016 0.0005 -0.0103 -0.0077 0.0018 -0.0015 -0.0025 -0.0003 -0.0113 -0.0072 -0.0107 -0.0024 ( 62.95%) -0.7934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0004 -0.0078 0.0202 -0.0003 402. (0.01639) BD*( 1) C 9 - H 10 ( 35.84%) 0.5986* C 9 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) -0.0004 0.5576 -0.0234 0.0002 -0.0005 -0.5124 -0.0116 0.0020 0.0034 -0.6486 -0.0070 -0.0038 0.0016 -0.0675 -0.0019 -0.0001 0.0003 0.0147 0.0088 0.0030 -0.0003 0.0020 0.0011 -0.0007 -0.0026 -0.0126 -0.0013 ( 64.16%) -0.8010* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0026 0.0006 0.0137 0.0152 0.0016 403. (0.09360) BD*( 1) N 12 - O 13 ( 51.59%) 0.7182* N 12 s( 30.67%)p 2.26( 69.22%)d 0.00( 0.10%) 0.0000 0.5532 -0.0272 -0.0003 -0.0003 0.1218 -0.0356 0.0016 -0.0018 -0.7549 0.0461 0.0055 0.0017 -0.3225 0.0085 -0.0069 -0.0008 -0.0110 -0.0051 -0.0029 -0.0000 0.0168 0.0017 -0.0202 -0.0065 -0.0111 -0.0038 ( 48.41%) -0.6958* O 13 s( 23.55%)p 3.23( 76.00%)d 0.02( 0.45%) 0.0000 0.4847 -0.0236 0.0056 -0.0001 -0.3860 0.0065 0.0022 0.0003 0.7685 -0.0292 -0.0073 0.0008 -0.1394 0.0018 -0.0043 0.0001 -0.0395 -0.0024 0.0009 -0.0002 -0.0005 0.0004 -0.0410 -0.0035 -0.0346 -0.0019 404. (0.54913) BD*( 2) N 12 - O 13 ( 58.76%) 0.7666* N 12 s( 3.84%)p24.97( 95.95%)d 0.05( 0.21%) -0.0001 0.1955 -0.0145 -0.0000 -0.0003 0.6047 0.0056 0.0076 0.0015 -0.0850 0.0123 -0.0016 0.0011 0.7648 0.0347 0.0142 0.0037 -0.0264 0.0010 0.0061 0.0006 -0.0362 0.0002 0.0005 -0.0003 -0.0075 -0.0029 ( 41.24%) -0.6422* O 13 s( 1.85%)p52.73( 97.80%)d 0.19( 0.34%) -0.0000 0.1360 -0.0070 0.0016 -0.0001 0.4251 -0.0055 0.0051 -0.0008 0.2805 -0.0095 -0.0028 0.0001 0.8475 -0.0090 0.0087 -0.0013 0.0154 0.0003 -0.0148 0.0002 0.0474 0.0012 -0.0266 -0.0008 0.0043 -0.0010 405. (0.07494) BD*( 1) N 12 - O 14 ( 51.54%) 0.7179* N 12 s( 34.28%)p 1.91( 65.61%)d 0.00( 0.11%) 0.0000 0.5847 -0.0312 -0.0006 -0.0005 0.3477 -0.0400 0.0013 -0.0017 0.6369 -0.0362 -0.0064 -0.0015 -0.3549 0.0258 -0.0026 0.0003 0.0158 0.0062 -0.0083 -0.0019 -0.0231 -0.0043 -0.0104 -0.0039 -0.0045 -0.0033 ( 48.46%) -0.6962* O 14 s( 24.30%)p 3.10( 75.25%)d 0.02( 0.45%) 0.0000 0.4923 -0.0243 0.0054 -0.0001 -0.4789 0.0108 0.0034 0.0002 -0.7148 0.0278 0.0061 -0.0007 0.1057 -0.0061 -0.0052 0.0002 0.0482 0.0030 -0.0134 -0.0010 -0.0240 -0.0018 -0.0249 -0.0022 -0.0280 -0.0014 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 82.0 332.0 81.9 333.0 1.0 98.0 153.1 1.1 3. BD ( 1) C 1 - H 21 40.8 107.1 40.2 105.0 1.5 -- -- -- 4. BD ( 1) C 1 - H 22 147.7 88.2 147.7 85.4 1.5 -- -- -- 5. BD ( 1) C 2 - N 3 86.0 39.7 85.5 34.0 5.8 93.8 222.2 2.5 6. BD ( 1) C 2 - O 19 85.9 278.6 85.9 280.0 1.4 94.1 97.4 1.2 7. BD ( 2) C 2 - O 19 85.9 278.6 8.0 158.6 89.9 8.0 157.6 89.9 8. BD ( 1) N 3 - C 4 82.2 349.2 81.8 346.8 2.4 97.4 171.3 2.2 9. BD ( 2) N 3 - C 4 82.2 349.2 172.0 341.6 89.8 172.4 342.4 89.7 11. BD ( 1) C 4 - C 5 87.8 52.2 -- -- -- 91.4 232.8 1.0 12. BD ( 1) C 4 - C 9 85.9 292.1 85.3 290.8 1.4 -- -- -- 13. BD ( 1) C 5 - C 6 82.8 353.2 82.6 351.0 2.2 96.8 176.4 3.2 14. BD ( 2) C 5 - C 6 82.8 353.2 7.9 151.8 90.2 171.7 325.3 90.2 15. BD ( 1) C 5 - H 17 96.3 113.0 96.5 114.7 1.7 -- -- -- 16. BD ( 1) C 6 - C 7 81.7 293.6 83.2 292.6 1.8 101.5 113.7 3.2 18. BD ( 1) C 7 - C 8 96.4 230.9 99.5 230.7 3.1 84.9 52.4 2.0 19. BD ( 1) C 7 - N 12 121.9 351.1 124.5 351.4 2.6 59.2 171.0 1.1 21. BD ( 1) C 8 - C 9 97.2 172.8 96.7 169.0 3.7 82.4 355.2 2.5 22. BD ( 2) C 8 - C 9 97.2 172.8 172.6 5.8 90.0 7.6 177.7 90.4 25. BD ( 1) N 12 - O 13 96.0 287.7 114.5 277.0 21.1 99.8 117.2 18.4 26. BD ( 2) N 12 - O 13 96.0 287.7 37.3 353.3 80.4 30.7 32.3 77.4 27. BD ( 1) N 12 - O 14 109.1 61.7 116.4 62.6 7.3 83.5 235.7 13.8 41. LP ( 1) O 13 -- -- 93.7 283.1 -- -- -- -- 42. LP ( 2) O 13 -- -- 120.8 19.9 -- -- -- -- 43. LP ( 1) O 14 -- -- 107.1 66.5 -- -- -- -- 44. LP ( 2) O 14 -- -- 113.8 324.3 -- -- -- -- 45. LP ( 3) O 14 -- -- 25.7 350.6 -- -- -- -- 46. LP ( 1) O 19 -- -- 85.9 278.9 -- -- -- -- 47. LP ( 2) O 19 -- -- 96.9 188.6 -- -- -- -- 383. BD*( 1) C 2 - N 3 86.0 39.7 85.5 34.0 5.8 93.8 222.2 2.5 385. BD*( 2) C 2 - O 19 85.9 278.6 8.0 158.6 89.9 8.0 157.6 89.9 387. BD*( 2) N 3 - C 4 82.2 349.2 172.0 341.6 89.8 172.4 342.4 89.7 397. BD*( 1) C 7 - N 12 121.9 351.1 124.5 351.4 2.6 59.2 171.0 1.1 404. BD*( 2) N 12 - O 13 96.0 287.7 37.3 353.3 80.4 30.7 32.3 77.4 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 / 92. RY*( 1) N 3 1.05 1.94 0.040 1. BD ( 1) C 1 - C 2 /342. RY*( 1) O 19 0.82 1.84 0.035 1. BD ( 1) C 1 - C 2 /384. BD*( 1) C 2 - O 19 1.66 1.30 0.041 1. BD ( 1) C 1 - C 2 /386. BD*( 1) N 3 - C 4 3.49 1.13 0.056 2. BD ( 1) C 1 - H 20 /383. BD*( 1) C 2 - N 3 5.46 0.79 0.060 2. BD ( 1) C 1 - H 20 /384. BD*( 1) C 2 - O 19 0.62 1.13 0.024 3. BD ( 1) C 1 - H 21 /384. BD*( 1) C 2 - O 19 2.61 1.14 0.049 3. BD ( 1) C 1 - H 21 /385. BD*( 2) C 2 - O 19 5.64 0.51 0.049 4. BD ( 1) C 1 - H 22 /384. BD*( 1) C 2 - O 19 2.56 1.14 0.048 4. BD ( 1) C 1 - H 22 /385. BD*( 2) C 2 - O 19 5.77 0.51 0.050 5. BD ( 1) C 2 - N 3 / 48. RY*( 1) C 1 0.78 1.60 0.032 5. BD ( 1) C 2 - N 3 /114. RY*( 1) C 4 0.99 2.10 0.041 5. BD ( 1) C 2 - N 3 /115. RY*( 2) C 4 1.63 2.08 0.052 5. BD ( 1) C 2 - N 3 /342. RY*( 1) O 19 0.75 1.97 0.034 5. BD ( 1) C 2 - N 3 /380. BD*( 1) C 1 - H 20 0.66 1.22 0.025 5. BD ( 1) C 2 - N 3 /386. BD*( 1) N 3 - C 4 1.55 1.26 0.040 5. BD ( 1) C 2 - N 3 /389. BD*( 1) C 4 - C 5 2.48 1.24 0.050 6. BD ( 1) C 2 - O 19 / 70. RY*( 1) C 2 1.63 2.18 0.053 6. BD ( 1) C 2 - O 19 /379. BD*( 1) C 1 - C 2 1.54 1.52 0.044 6. BD ( 1) C 2 - O 19 /388. BD*( 1) N 3 - H 18 0.76 1.48 0.030 7. BD ( 2) C 2 - O 19 /381. BD*( 1) C 1 - H 21 1.40 0.80 0.030 7. BD ( 2) C 2 - O 19 /382. BD*( 1) C 1 - H 22 1.41 0.80 0.030 7. BD ( 2) C 2 - O 19 /387. BD*( 2) N 3 - C 4 2.50 0.33 0.029 8. BD ( 1) N 3 - C 4 / 70. RY*( 1) C 2 1.44 1.97 0.048 8. BD ( 1) N 3 - C 4 /136. RY*( 1) C 5 1.02 2.15 0.042 8. BD ( 1) N 3 - C 4 /224. RY*( 1) C 9 0.56 2.17 0.031 8. BD ( 1) N 3 - C 4 /379. BD*( 1) C 1 - C 2 0.51 1.31 0.023 8. BD ( 1) N 3 - C 4 /383. BD*( 1) C 2 - N 3 1.00 1.22 0.032 8. BD ( 1) N 3 - C 4 /388. BD*( 1) N 3 - H 18 0.57 1.27 0.024 8. BD ( 1) N 3 - C 4 /389. BD*( 1) C 4 - C 5 1.06 1.37 0.034 8. BD ( 1) N 3 - C 4 /390. BD*( 1) C 4 - C 9 1.38 1.38 0.039 8. BD ( 1) N 3 - C 4 /391. BD*( 1) C 5 - C 6 1.03 1.52 0.035 8. BD ( 1) N 3 - C 4 /399. BD*( 1) C 8 - C 9 0.89 1.53 0.033 9. BD ( 2) N 3 - C 4 / 73. RY*( 4) C 2 0.70 2.36 0.037 9. BD ( 2) N 3 - C 4 /338. RY*( 2) H 18 0.60 2.28 0.034 9. BD ( 2) N 3 - C 4 /385. BD*( 2) C 2 - O 19 17.77 0.40 0.076 9. BD ( 2) N 3 - C 4 /387. BD*( 2) N 3 - C 4 0.63 0.33 0.014 9. BD ( 2) N 3 - C 4 /392. BD*( 2) C 5 - C 6 5.40 0.41 0.042 9. BD ( 2) N 3 - C 4 /400. BD*( 2) C 8 - C 9 4.39 0.41 0.038 10. BD ( 1) N 3 - H 18 / 71. RY*( 2) C 2 0.68 2.39 0.036 10. BD ( 1) N 3 - H 18 / 72. RY*( 3) C 2 0.69 3.01 0.041 10. BD ( 1) N 3 - H 18 /114. RY*( 1) C 4 2.15 2.00 0.059 10. BD ( 1) N 3 - H 18 /118. RY*( 5) C 4 0.52 2.10 0.030 10. BD ( 1) N 3 - H 18 /384. BD*( 1) C 2 - O 19 2.67 1.33 0.053 10. BD ( 1) N 3 - H 18 /386. BD*( 1) N 3 - C 4 0.65 1.16 0.024 10. BD ( 1) N 3 - H 18 /390. BD*( 1) C 4 - C 9 5.00 1.16 0.068 11. BD ( 1) C 4 - C 5 / 92. RY*( 1) N 3 1.45 2.00 0.048 11. BD ( 1) C 4 - C 5 /158. RY*( 1) C 6 1.44 1.93 0.047 11. BD ( 1) C 4 - C 5 /159. RY*( 2) C 6 1.28 1.58 0.040 11. BD ( 1) C 4 - C 5 /160. RY*( 3) C 6 0.95 1.64 0.035 11. BD ( 1) C 4 - C 5 /224. RY*( 1) C 9 1.13 1.97 0.042 11. BD ( 1) C 4 - C 5 /225. RY*( 2) C 9 0.66 1.98 0.032 11. BD ( 1) C 4 - C 5 /383. BD*( 1) C 2 - N 3 4.35 1.02 0.061 11. BD ( 1) C 4 - C 5 /386. BD*( 1) N 3 - C 4 1.20 1.19 0.034 11. BD ( 1) C 4 - C 5 /388. BD*( 1) N 3 - H 18 0.50 1.07 0.021 11. BD ( 1) C 4 - C 5 /390. BD*( 1) C 4 - C 9 1.98 1.18 0.043 11. BD ( 1) C 4 - C 5 /391. BD*( 1) C 5 - C 6 2.84 1.32 0.055 11. BD ( 1) C 4 - C 5 /393. BD*( 1) C 5 - H 17 0.53 1.12 0.022 11. BD ( 1) C 4 - C 5 /395. BD*( 1) C 6 - H 16 2.39 1.15 0.047 11. BD ( 1) C 4 - C 5 /402. BD*( 1) C 9 - H 10 1.82 1.17 0.041 12. BD ( 1) C 4 - C 9 / 92. RY*( 1) N 3 1.15 2.00 0.043 12. BD ( 1) C 4 - C 9 / 95. RY*( 4) N 3 0.52 2.84 0.035 12. BD ( 1) C 4 - C 9 /136. RY*( 1) C 5 1.21 1.95 0.044 12. BD ( 1) C 4 - C 9 /137. RY*( 2) C 5 0.52 1.92 0.028 12. BD ( 1) C 4 - C 9 /202. RY*( 1) C 8 1.33 1.91 0.045 12. BD ( 1) C 4 - C 9 /203. RY*( 2) C 8 1.46 1.64 0.044 12. BD ( 1) C 4 - C 9 /204. RY*( 3) C 8 0.75 1.69 0.032 12. BD ( 1) C 4 - C 9 /386. BD*( 1) N 3 - C 4 1.53 1.19 0.038 12. BD ( 1) C 4 - C 9 /388. BD*( 1) N 3 - H 18 3.08 1.07 0.051 12. BD ( 1) C 4 - C 9 /389. BD*( 1) C 4 - C 5 2.01 1.17 0.043 12. BD ( 1) C 4 - C 9 /393. BD*( 1) C 5 - H 17 1.71 1.12 0.039 12. BD ( 1) C 4 - C 9 /399. BD*( 1) C 8 - C 9 2.56 1.33 0.052 12. BD ( 1) C 4 - C 9 /401. BD*( 1) C 8 - H 11 2.34 1.16 0.047 12. BD ( 1) C 4 - C 9 /402. BD*( 1) C 9 - H 10 0.78 1.17 0.027 13. BD ( 1) C 5 - C 6 /115. RY*( 2) C 4 2.39 2.06 0.063 13. BD ( 1) C 5 - C 6 /180. RY*( 1) C 7 0.85 1.72 0.034 13. BD ( 1) C 5 - C 6 /181. RY*( 2) C 7 1.46 1.77 0.046 13. BD ( 1) C 5 - C 6 /386. BD*( 1) N 3 - C 4 2.65 1.24 0.051 13. BD ( 1) C 5 - C 6 /389. BD*( 1) C 4 - C 5 2.75 1.23 0.052 13. BD ( 1) C 5 - C 6 /393. BD*( 1) C 5 - H 17 1.70 1.18 0.040 13. BD ( 1) C 5 - C 6 /394. BD*( 1) C 6 - C 7 1.61 1.18 0.039 13. BD ( 1) C 5 - C 6 /395. BD*( 1) C 6 - H 16 1.15 1.21 0.033 13. BD ( 1) C 5 - C 6 /397. BD*( 1) C 7 - N 12 1.04 0.93 0.029 14. BD ( 2) C 5 - C 6 /387. BD*( 2) N 3 - C 4 31.66 0.24 0.082 14. BD ( 2) C 5 - C 6 /392. BD*( 2) C 5 - C 6 0.61 0.32 0.013 14. BD ( 2) C 5 - C 6 /397. BD*( 1) C 7 - N 12 4.25 0.46 0.040 14. BD ( 2) C 5 - C 6 /398. BD*( 1) C 7 - H 15 2.81 0.65 0.040 15. BD ( 1) C 5 - H 17 /114. RY*( 1) C 4 0.92 1.86 0.037 15. BD ( 1) C 5 - H 17 /117. RY*( 4) C 4 0.64 3.12 0.040 15. BD ( 1) C 5 - H 17 /158. RY*( 1) C 6 1.55 1.75 0.047 15. BD ( 1) C 5 - H 17 /386. BD*( 1) N 3 - C 4 0.74 1.01 0.024 15. BD ( 1) C 5 - H 17 /390. BD*( 1) C 4 - C 9 3.85 1.01 0.056 15. BD ( 1) C 5 - H 17 /391. BD*( 1) C 5 - C 6 1.78 1.15 0.041 15. BD ( 1) C 5 - H 17 /394. BD*( 1) C 6 - C 7 4.73 0.95 0.060 15. BD ( 1) C 5 - H 17 /395. BD*( 1) C 6 - H 16 0.61 0.98 0.022 16. BD ( 1) C 6 - C 7 /136. RY*( 1) C 5 0.84 1.92 0.036 16. BD ( 1) C 6 - C 7 /137. RY*( 2) C 5 2.26 1.89 0.059 16. BD ( 1) C 6 - C 7 /202. RY*( 1) C 8 0.79 1.88 0.035 16. BD ( 1) C 6 - C 7 /256. RY*( 1) N 12 0.71 1.72 0.031 16. BD ( 1) C 6 - C 7 /391. BD*( 1) C 5 - C 6 1.79 1.30 0.043 16. BD ( 1) C 6 - C 7 /393. BD*( 1) C 5 - H 17 3.09 1.09 0.052 16. BD ( 1) C 6 - C 7 /396. BD*( 1) C 7 - C 8 1.54 1.10 0.037 16. BD ( 1) C 6 - C 7 /398. BD*( 1) C 7 - H 15 0.74 1.04 0.025 16. BD ( 1) C 6 - C 7 /401. BD*( 1) C 8 - H 11 1.82 1.13 0.041 16. BD ( 1) C 6 - C 7 /403. BD*( 1) N 12 - O 13 1.29 1.11 0.034 16. BD ( 1) C 6 - C 7 /404. BD*( 2) N 12 - O 13 0.53 0.61 0.019 17. BD ( 1) C 6 - H 16 /136. RY*( 1) C 5 1.66 1.77 0.049 17. BD ( 1) C 6 - H 16 /181. RY*( 2) C 7 1.11 1.54 0.037 17. BD ( 1) C 6 - H 16 /389. BD*( 1) C 4 - C 5 5.31 0.99 0.065 17. BD ( 1) C 6 - H 16 /391. BD*( 1) C 5 - C 6 1.20 1.14 0.033 17. BD ( 1) C 6 - H 16 /393. BD*( 1) C 5 - H 17 0.83 0.94 0.025 17. BD ( 1) C 6 - H 16 /396. BD*( 1) C 7 - C 8 2.95 0.95 0.047 17. BD ( 1) C 6 - H 16 /397. BD*( 1) C 7 - N 12 0.75 0.70 0.021 18. BD ( 1) C 7 - C 8 /158. RY*( 1) C 6 0.74 1.90 0.034 18. BD ( 1) C 7 - C 8 /224. RY*( 1) C 9 1.14 1.95 0.042 18. BD ( 1) C 7 - C 8 /225. RY*( 2) C 9 2.00 1.95 0.056 18. BD ( 1) C 7 - C 8 /394. BD*( 1) C 6 - C 7 1.52 1.10 0.037 18. BD ( 1) C 7 - C 8 /395. BD*( 1) C 6 - H 16 1.91 1.12 0.041 18. BD ( 1) C 7 - C 8 /398. BD*( 1) C 7 - H 15 0.76 1.04 0.025 18. BD ( 1) C 7 - C 8 /399. BD*( 1) C 8 - C 9 1.56 1.30 0.040 18. BD ( 1) C 7 - C 8 /402. BD*( 1) C 9 - H 10 2.70 1.14 0.050 18. BD ( 1) C 7 - C 8 /405. BD*( 1) N 12 - O 14 1.25 1.14 0.034 19. BD ( 1) C 7 - N 12 /278. RY*( 1) O 13 1.92 1.55 0.049 19. BD ( 1) C 7 - N 12 /300. RY*( 1) O 14 1.90 1.55 0.049 19. BD ( 1) C 7 - N 12 /391. BD*( 1) C 5 - C 6 0.90 1.33 0.031 19. BD ( 1) C 7 - N 12 /392. BD*( 2) C 5 - C 6 1.34 0.74 0.028 19. BD ( 1) C 7 - N 12 /397. BD*( 1) C 7 - N 12 0.70 0.88 0.023 19. BD ( 1) C 7 - N 12 /399. BD*( 1) C 8 - C 9 0.94 1.33 0.032 19. BD ( 1) C 7 - N 12 /400. BD*( 2) C 8 - C 9 1.42 0.75 0.029 20. BD ( 1) C 7 - H 15 /203. RY*( 2) C 8 0.51 1.45 0.025 20. BD ( 1) C 7 - H 15 /261. RY*( 6) N 12 0.59 1.37 0.026 20. BD ( 1) C 7 - H 15 /391. BD*( 1) C 5 - C 6 0.95 1.13 0.030 20. BD ( 1) C 7 - H 15 /392. BD*( 2) C 5 - C 6 6.29 0.54 0.052 20. BD ( 1) C 7 - H 15 /398. BD*( 1) C 7 - H 15 0.63 0.88 0.021 20. BD ( 1) C 7 - H 15 /399. BD*( 1) C 8 - C 9 0.98 1.13 0.030 20. BD ( 1) C 7 - H 15 /400. BD*( 2) C 8 - C 9 6.24 0.55 0.053 20. BD ( 1) C 7 - H 15 /404. BD*( 2) N 12 - O 13 3.47 0.45 0.040 21. BD ( 1) C 8 - C 9 /114. RY*( 1) C 4 2.05 2.08 0.058 21. BD ( 1) C 8 - C 9 /180. RY*( 1) C 7 1.79 1.71 0.050 21. BD ( 1) C 8 - C 9 /386. BD*( 1) N 3 - C 4 3.35 1.23 0.057 21. BD ( 1) C 8 - C 9 /390. BD*( 1) C 4 - C 9 2.64 1.23 0.051 21. BD ( 1) C 8 - C 9 /396. BD*( 1) C 7 - C 8 1.58 1.17 0.038 21. BD ( 1) C 8 - C 9 /397. BD*( 1) C 7 - N 12 1.03 0.92 0.029 21. BD ( 1) C 8 - C 9 /401. BD*( 1) C 8 - H 11 1.03 1.20 0.031 21. BD ( 1) C 8 - C 9 /402. BD*( 1) C 9 - H 10 1.75 1.21 0.041 22. BD ( 2) C 8 - C 9 /387. BD*( 2) N 3 - C 4 36.27 0.23 0.085 22. BD ( 2) C 8 - C 9 /397. BD*( 1) C 7 - N 12 4.10 0.45 0.039 22. BD ( 2) C 8 - C 9 /398. BD*( 1) C 7 - H 15 2.81 0.64 0.040 22. BD ( 2) C 8 - C 9 /400. BD*( 2) C 8 - C 9 1.06 0.31 0.017 23. BD ( 1) C 8 - H 11 /181. RY*( 2) C 7 1.42 1.54 0.042 23. BD ( 1) C 8 - H 11 /224. RY*( 1) C 9 1.77 1.79 0.050 23. BD ( 1) C 8 - H 11 /228. RY*( 5) C 9 0.61 2.48 0.035 23. BD ( 1) C 8 - H 11 /390. BD*( 1) C 4 - C 9 5.30 1.00 0.065 23. BD ( 1) C 8 - H 11 /394. BD*( 1) C 6 - C 7 3.10 0.94 0.048 23. BD ( 1) C 8 - H 11 /397. BD*( 1) C 7 - N 12 0.80 0.69 0.022 23. BD ( 1) C 8 - H 11 /399. BD*( 1) C 8 - C 9 1.10 1.14 0.032 23. BD ( 1) C 8 - H 11 /402. BD*( 1) C 9 - H 10 0.77 0.98 0.025 24. BD ( 1) C 9 - H 10 /115. RY*( 2) C 4 1.11 1.82 0.040 24. BD ( 1) C 9 - H 10 /117. RY*( 4) C 4 0.77 3.10 0.044 24. BD ( 1) C 9 - H 10 /202. RY*( 1) C 8 1.44 1.72 0.045 24. BD ( 1) C 9 - H 10 /389. BD*( 1) C 4 - C 5 3.89 0.98 0.055 24. BD ( 1) C 9 - H 10 /396. BD*( 1) C 7 - C 8 4.99 0.94 0.061 24. BD ( 1) C 9 - H 10 /399. BD*( 1) C 8 - C 9 2.07 1.14 0.043 24. BD ( 1) C 9 - H 10 /401. BD*( 1) C 8 - H 11 0.69 0.96 0.023 25. BD ( 1) N 12 - O 13 /180. RY*( 1) C 7 0.98 2.01 0.040 25. BD ( 1) N 12 - O 13 /256. RY*( 1) N 12 0.75 2.09 0.035 26. BD ( 2) N 12 - O 13 / 45. LP ( 3) O 14 13.81 0.23 0.091 26. BD ( 2) N 12 - O 13 /301. RY*( 2) O 14 1.24 1.44 0.038 26. BD ( 2) N 12 - O 13 /398. BD*( 1) C 7 - H 15 0.77 0.85 0.023 26. BD ( 2) N 12 - O 13 /404. BD*( 2) N 12 - O 13 6.71 0.42 0.055 26. BD ( 2) N 12 - O 13 /405. BD*( 1) N 12 - O 14 1.22 0.94 0.031 27. BD ( 1) N 12 - O 14 / 45. LP ( 3) O 14 5.32 0.82 0.108 27. BD ( 1) N 12 - O 14 /180. RY*( 1) C 7 0.91 2.04 0.038 27. BD ( 1) N 12 - O 14 /256. RY*( 1) N 12 0.74 2.12 0.035 28. CR ( 1) C 1 / 71. RY*( 2) C 2 0.69 11.72 0.080 28. CR ( 1) C 1 /364. RY*( 1) H 20 0.65 11.07 0.075 28. CR ( 1) C 1 /384. BD*( 1) C 2 - O 19 0.68 10.66 0.076 29. CR ( 1) C 2 / 49. RY*( 2) C 1 0.54 11.33 0.070 29. CR ( 1) C 2 / 50. RY*( 3) C 1 0.53 11.04 0.068 29. CR ( 1) C 2 /386. BD*( 1) N 3 - C 4 1.06 10.65 0.095 30. CR ( 1) N 3 / 71. RY*( 2) C 2 1.51 15.92 0.138 30. CR ( 1) N 3 /114. RY*( 1) C 4 0.87 15.54 0.104 30. CR ( 1) N 3 /115. RY*( 2) C 4 1.75 15.52 0.147 30. CR ( 1) N 3 /118. RY*( 5) C 4 1.18 15.64 0.121 30. CR ( 1) N 3 /339. RY*( 3) H 18 0.69 16.38 0.095 30. CR ( 1) N 3 /390. BD*( 1) C 4 - C 9 0.60 14.69 0.084 31. CR ( 1) C 4 /137. RY*( 2) C 5 1.27 11.35 0.107 31. CR ( 1) C 4 /225. RY*( 2) C 9 1.14 11.42 0.102 31. CR ( 1) C 4 /383. BD*( 1) C 2 - N 3 1.21 10.46 0.104 32. CR ( 1) C 5 /114. RY*( 1) C 4 1.80 11.38 0.128 32. CR ( 1) C 5 /159. RY*( 2) C 6 1.11 10.93 0.098 32. CR ( 1) C 5 /160. RY*( 3) C 6 1.15 10.99 0.100 32. CR ( 1) C 5 /390. BD*( 1) C 4 - C 9 0.67 10.53 0.076 32. CR ( 1) C 5 /391. BD*( 1) C 5 - C 6 0.74 10.67 0.079 32. CR ( 1) C 5 /394. BD*( 1) C 6 - C 7 0.82 10.47 0.083 33. CR ( 1) C 6 /137. RY*( 2) C 5 1.40 11.28 0.112 33. CR ( 1) C 6 /138. RY*( 3) C 5 0.52 11.84 0.070 33. CR ( 1) C 6 /180. RY*( 1) C 7 1.44 11.03 0.113 33. CR ( 1) C 6 /327. RY*( 1) H 16 0.56 11.44 0.071 33. CR ( 1) C 6 /389. BD*( 1) C 4 - C 5 0.94 10.53 0.089 33. CR ( 1) C 6 /391. BD*( 1) C 5 - C 6 0.63 10.68 0.074 34. CR ( 1) C 7 /159. RY*( 2) C 6 0.72 10.98 0.079 34. CR ( 1) C 7 /203. RY*( 2) C 8 0.83 11.04 0.086 34. CR ( 1) C 7 /397. BD*( 1) C 7 - N 12 1.00 10.28 0.095 34. CR ( 1) C 7 /398. BD*( 1) C 7 - H 15 0.55 10.47 0.068 35. CR ( 1) C 8 /180. RY*( 1) C 7 0.87 11.03 0.088 35. CR ( 1) C 8 /181. RY*( 2) C 7 0.60 11.08 0.073 35. CR ( 1) C 8 /225. RY*( 2) C 9 1.78 11.34 0.127 35. CR ( 1) C 8 /251. RY*( 1) H 11 0.56 11.44 0.071 35. CR ( 1) C 8 /390. BD*( 1) C 4 - C 9 0.90 10.54 0.087 35. CR ( 1) C 8 /399. BD*( 1) C 8 - C 9 0.55 10.69 0.068 36. CR ( 1) C 9 /115. RY*( 2) C 4 1.68 11.34 0.123 36. CR ( 1) C 9 /203. RY*( 2) C 8 1.16 10.97 0.101 36. CR ( 1) C 9 /204. RY*( 3) C 8 0.89 11.02 0.089 36. CR ( 1) C 9 /246. RY*( 1) H 10 0.68 11.52 0.079 36. CR ( 1) C 9 /386. BD*( 1) N 3 - C 4 0.57 10.52 0.070 36. CR ( 1) C 9 /389. BD*( 1) C 4 - C 5 0.65 10.51 0.074 36. CR ( 1) C 9 /396. BD*( 1) C 7 - C 8 0.88 10.46 0.086 36. CR ( 1) C 9 /399. BD*( 1) C 8 - C 9 0.67 10.66 0.076 37. CR ( 1) N 12 /282. RY*( 5) O 13 0.53 15.71 0.081 37. CR ( 1) N 12 /304. RY*( 5) O 14 0.51 15.66 0.080 38. CR ( 1) O 13 /256. RY*( 1) N 12 3.30 19.96 0.230 38. CR ( 1) O 13 /257. RY*( 2) N 12 0.79 20.21 0.113 38. CR ( 1) O 13 /259. RY*( 4) N 12 0.54 20.67 0.094 38. CR ( 1) O 13 /397. BD*( 1) C 7 - N 12 0.80 19.09 0.115 38. CR ( 1) O 13 /405. BD*( 1) N 12 - O 14 0.91 19.37 0.121 39. CR ( 1) O 14 / 45. LP ( 3) O 14 0.55 18.66 0.165 39. CR ( 1) O 14 /256. RY*( 1) N 12 3.32 19.96 0.231 39. CR ( 1) O 14 /257. RY*( 2) N 12 0.79 20.21 0.113 39. CR ( 1) O 14 /259. RY*( 4) N 12 0.53 20.67 0.093 39. CR ( 1) O 14 /397. BD*( 1) C 7 - N 12 0.79 19.09 0.114 39. CR ( 1) O 14 /403. BD*( 1) N 12 - O 13 1.06 19.35 0.131 40. CR ( 1) O 19 / 70. RY*( 1) C 2 7.22 19.90 0.340 40. CR ( 1) O 19 /379. BD*( 1) C 1 - C 2 0.78 19.24 0.111 41. LP ( 1) O 13 /256. RY*( 1) N 12 7.16 1.82 0.102 41. LP ( 1) O 13 /257. RY*( 2) N 12 0.70 2.07 0.034 41. LP ( 1) O 13 /259. RY*( 4) N 12 1.95 2.53 0.063 41. LP ( 1) O 13 /260. RY*( 5) N 12 0.57 3.17 0.038 41. LP ( 1) O 13 /397. BD*( 1) C 7 - N 12 2.81 0.95 0.048 41. LP ( 1) O 13 /405. BD*( 1) N 12 - O 14 4.16 1.24 0.065 42. LP ( 2) O 13 / 45. LP ( 3) O 14 2.81 0.01 0.009 42. LP ( 2) O 13 /256. RY*( 1) N 12 0.52 1.31 0.024 42. LP ( 2) O 13 /257. RY*( 2) N 12 1.84 1.56 0.049 42. LP ( 2) O 13 /259. RY*( 4) N 12 0.50 2.02 0.029 42. LP ( 2) O 13 /260. RY*( 5) N 12 0.80 2.66 0.043 42. LP ( 2) O 13 /394. BD*( 1) C 6 - C 7 0.70 0.69 0.020 42. LP ( 2) O 13 /397. BD*( 1) C 7 - N 12 20.58 0.44 0.086 42. LP ( 2) O 13 /405. BD*( 1) N 12 - O 14 19.44 0.73 0.108 43. LP ( 1) O 14 / 45. LP ( 3) O 14 1.79 0.52 0.049 43. LP ( 1) O 14 /256. RY*( 1) N 12 7.22 1.82 0.102 43. LP ( 1) O 14 /257. RY*( 2) N 12 0.70 2.07 0.034 43. LP ( 1) O 14 /259. RY*( 4) N 12 1.75 2.53 0.060 43. LP ( 1) O 14 /260. RY*( 5) N 12 0.77 3.17 0.044 43. LP ( 1) O 14 /397. BD*( 1) C 7 - N 12 2.76 0.95 0.048 43. LP ( 1) O 14 /403. BD*( 1) N 12 - O 13 4.51 1.21 0.067 44. LP ( 2) O 14 /256. RY*( 1) N 12 0.55 1.31 0.025 44. LP ( 2) O 14 /257. RY*( 2) N 12 1.79 1.56 0.049 44. LP ( 2) O 14 /259. RY*( 4) N 12 0.64 2.02 0.033 44. LP ( 2) O 14 /260. RY*( 5) N 12 0.71 2.67 0.040 44. LP ( 2) O 14 /392. BD*( 2) C 5 - C 6 0.67 0.30 0.013 44. LP ( 2) O 14 /396. BD*( 1) C 7 - C 8 0.50 0.69 0.017 44. LP ( 2) O 14 /397. BD*( 1) C 7 - N 12 20.83 0.44 0.087 44. LP ( 2) O 14 /403. BD*( 1) N 12 - O 13 18.94 0.70 0.104 44. LP ( 2) O 14 /404. BD*( 2) N 12 - O 13 4.85 0.20 0.032 45. LP ( 3) O 14 /258. RY*( 3) N 12 3.13 2.16 0.087 45. LP ( 3) O 14 /301. RY*( 2) O 14 0.72 1.21 0.031 45. LP ( 3) O 14 /403. BD*( 1) N 12 - O 13 3.50 0.69 0.051 45. LP ( 3) O 14 /404. BD*( 2) N 12 - O 13 133.35 0.19 0.144 45. LP ( 3) O 14 /405. BD*( 1) N 12 - O 14 10.91 0.72 0.092 46. LP ( 1) O 19 / 70. RY*( 1) C 2 18.12 1.75 0.159 46. LP ( 1) O 19 / 84. RY*( 15) C 2 0.96 5.54 0.065 46. LP ( 1) O 19 /379. BD*( 1) C 1 - C 2 2.36 1.09 0.045 46. LP ( 1) O 19 /383. BD*( 1) C 2 - N 3 1.05 0.99 0.030 46. LP ( 1) O 19 /402. BD*( 1) C 9 - H 10 0.77 1.14 0.027 47. LP ( 2) O 19 / 71. RY*( 2) C 2 0.85 1.97 0.038 47. LP ( 2) O 19 / 72. RY*( 3) C 2 1.50 2.59 0.058 47. LP ( 2) O 19 /379. BD*( 1) C 1 - C 2 18.44 0.66 0.102 47. LP ( 2) O 19 /383. BD*( 1) C 2 - N 3 38.44 0.57 0.134 47. LP ( 2) O 19 /402. BD*( 1) C 9 - H 10 1.07 0.72 0.026 383. BD*( 1) C 2 - N 3 / 71. RY*( 2) C 2 1.60 1.39 0.167 383. BD*( 1) C 2 - N 3 / 94. RY*( 3) N 3 0.84 0.94 0.100 383. BD*( 1) C 2 - N 3 / 98. RY*( 7) N 3 0.58 1.66 0.112 383. BD*( 1) C 2 - N 3 /380. BD*( 1) C 1 - H 20 0.73 0.13 0.035 383. BD*( 1) C 2 - N 3 /386. BD*( 1) N 3 - C 4 2.07 0.17 0.062 383. BD*( 1) C 2 - N 3 /388. BD*( 1) N 3 - H 18 0.78 0.05 0.022 383. BD*( 1) C 2 - N 3 /389. BD*( 1) C 4 - C 5 1.13 0.15 0.044 383. BD*( 1) C 2 - N 3 /390. BD*( 1) C 4 - C 9 1.38 0.16 0.049 385. BD*( 2) C 2 - O 19 / 78. RY*( 9) C 2 0.98 1.20 0.114 385. BD*( 2) C 2 - O 19 /344. RY*( 3) O 19 0.61 0.74 0.070 385. BD*( 2) C 2 - O 19 /381. BD*( 1) C 1 - H 21 0.61 0.39 0.051 385. BD*( 2) C 2 - O 19 /382. BD*( 1) C 1 - H 22 0.62 0.39 0.051 387. BD*( 2) N 3 - C 4 / 93. RY*( 2) N 3 1.96 0.63 0.069 387. BD*( 2) N 3 - C 4 /116. RY*( 3) C 4 2.10 1.87 0.122 387. BD*( 2) N 3 - C 4 /227. RY*( 4) C 9 0.58 0.72 0.040 387. BD*( 2) N 3 - C 4 /385. BD*( 2) C 2 - O 19 14.52 0.07 0.053 387. BD*( 2) N 3 - C 4 /392. BD*( 2) C 5 - C 6 22.88 0.08 0.076 387. BD*( 2) N 3 - C 4 /400. BD*( 2) C 8 - C 9 22.67 0.08 0.079 397. BD*( 1) C 7 - N 12 /182. RY*( 3) C 7 1.11 1.30 0.117 397. BD*( 1) C 7 - N 12 /259. RY*( 4) N 12 0.62 1.58 0.095 397. BD*( 1) C 7 - N 12 /262. RY*( 7) N 12 1.40 1.50 0.141 397. BD*( 1) C 7 - N 12 /398. BD*( 1) C 7 - H 15 0.86 0.19 0.037 404. BD*( 2) N 12 - O 13 /257. RY*( 2) N 12 0.61 1.36 0.049 404. BD*( 2) N 12 - O 13 /258. RY*( 3) N 12 2.31 1.97 0.114 404. BD*( 2) N 12 - O 13 /279. RY*( 2) O 13 2.32 1.03 0.083 404. BD*( 2) N 12 - O 13 /301. RY*( 2) O 14 0.99 1.02 0.054 404. BD*( 2) N 12 - O 13 /398. BD*( 1) C 7 - H 15 1.03 0.43 0.035 404. BD*( 2) N 12 - O 13 /403. BD*( 1) N 12 - O 13 17.20 0.50 0.146 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H9N2O3) 1. BD ( 1) C 1 - C 2 1.98547 -0.83545 386(v),384(g),92(v),342(v) 2. BD ( 1) C 1 - H 20 1.98224 -0.66505 383(v),384(v) 3. BD ( 1) C 1 - H 21 1.96578 -0.67283 385(v),384(v) 4. BD ( 1) C 1 - H 22 1.96542 -0.67252 385(v),384(v) 5. BD ( 1) C 2 - N 3 1.98839 -0.96258 389(v),115(v),386(g),114(v) 48(v),342(v),380(v) 6. BD ( 1) C 2 - O 19 1.99525 -1.29683 70(g),379(g),388(v) 7. BD ( 2) C 2 - O 19 1.97987 -0.56849 387(v),382(v),381(v) 8. BD ( 1) N 3 - C 4 1.98983 -1.08901 70(v),390(g),389(g),383(g) 391(v),136(v),399(v),388(g) 224(v),379(v) 9. BD ( 2) N 3 - C 4 1.89754 -0.56167 385(v),392(v),400(v),387(g) 73(v),338(v) 10. BD ( 1) N 3 - H 18 1.98278 -0.86516 390(v),384(v),114(v),72(v) 71(v),386(g),118(v) 11. BD ( 1) C 4 - C 5 1.97223 -0.89158 383(v),391(g),395(v),390(g) 402(v),92(v),158(v),159(v) 386(g),224(v),160(v),225(v) 393(g) 12. BD ( 1) C 4 - C 9 1.97220 -0.89183 388(v),399(g),401(v),389(g) 393(v),386(g),203(v),202(v) 136(v),92(v),402(g),204(v) 95(v),137(v) 13. BD ( 1) C 5 - C 6 1.98015 -0.94631 389(g),386(v),115(v),393(g) 394(g),181(v),395(g),397(v) 180(v) 14. BD ( 2) C 5 - C 6 1.79065 -0.47116 387(v),397(v),398(v),45(r) 392(g) 15. BD ( 1) C 5 - H 17 1.97498 -0.71763 394(v),390(v),391(g),158(v) 114(v),386(v),117(v),395(v) 16. BD ( 1) C 6 - C 7 1.97626 -0.86379 393(v),137(v),401(v),391(g) 396(g),403(v),136(v),202(v) 398(g),404(v),256(v) 17. BD ( 1) C 6 - H 16 1.97390 -0.71195 389(v),396(v),136(v),391(g) 181(v),393(v),397(v) 18. BD ( 1) C 7 - C 8 1.97600 -0.86347 402(v),225(v),395(v),399(g) 394(g),405(v),224(v),398(g) 158(v),404(v) 19. BD ( 1) C 7 - N 12 1.96532 -0.89754 278(v),300(v),45(v),400(v) 392(v),399(v),391(v),397(g) 20. BD ( 1) C 7 - H 15 1.90379 -0.69813 392(v),400(v),404(v),399(v) 391(v),398(g),261(v),203(v) 21. BD ( 1) C 8 - C 9 1.97990 -0.93666 386(v),390(g),114(v),180(v) 402(g),396(g),397(v),401(g) 22. BD ( 2) C 8 - C 9 1.75916 -0.46249 387(v),397(v),398(v),400(g) 23. BD ( 1) C 8 - H 11 1.97396 -0.70737 390(v),394(v),224(v),181(v) 399(g),397(v),402(v),228(v) 24. BD ( 1) C 9 - H 10 1.97320 -0.70011 396(v),389(v),399(g),202(v) 115(v),117(v),401(v) 25. BD ( 1) N 12 - O 13 1.99455 -1.23471 180(v),256(g) 26. BD ( 2) N 12 - O 13 1.98954 -0.67116 45(v),404(g),405(g),301(v) 398(v) 27. BD ( 1) N 12 - O 14 1.99231 -1.26474 45(g),180(v),256(g) 28. CR ( 1) C 1 1.99925 -10.19650 71(v),384(v),364(v) 29. CR ( 1) C 2 1.99944 -10.35705 386(v),49(v),50(v) 30. CR ( 1) N 3 1.99923 -14.40087 115(v),71(v),118(v),114(v) 339(v),390(v) 31. CR ( 1) C 4 1.99913 -10.32711 383(v),137(v),225(v) 32. CR ( 1) C 5 1.99901 -10.23808 114(v),160(v),159(v),394(v) 391(g),390(v) 33. CR ( 1) C 6 1.99910 -10.24980 180(v),137(v),389(v),391(g) 327(v),138(v) 34. CR ( 1) C 7 1.99896 -10.29218 397(g),203(v),159(v),398(g) 35. CR ( 1) C 8 1.99911 -10.24960 225(v),390(v),180(v),181(v) 251(v),399(g) 36. CR ( 1) C 9 1.99900 -10.22634 115(v),203(v),204(v),396(v) 246(v),399(g),389(v),386(v) 37. CR ( 1) N 12 1.99957 -14.57406 45(v),282(v),304(v) 38. CR ( 1) O 13 1.99978 -19.10161 256(v),405(v),397(v),257(v) 259(v) 39. CR ( 1) O 14 1.99978 -19.10247 256(v),45(g),403(v),397(v) 257(v),259(v) 40. CR ( 1) O 19 1.99972 -19.01991 70(v),379(v) 41. LP ( 1) O 13 1.97771 -0.96272 256(v),405(v),397(v),259(v) 257(v),260(v) 42. LP ( 2) O 13 1.86236 -0.45574 397(v),405(v),45(r),257(v) 260(v),394(r),256(v) 43. LP ( 1) O 14 1.97739 -0.96363 256(v),45(g),403(v),397(v) 259(v),260(v),257(v) 44. LP ( 2) O 14 1.86568 -0.45619 397(v),403(v),404(v),257(v) 260(v),392(r),259(v),256(v) 45. LP ( 3) O 14 1.40593 -0.44328 404(v),405(g),403(v),258(v) 301(g) 46. LP ( 1) O 19 1.97624 -0.86638 70(v),379(v),383(v),84(v) 402(r) 47. LP ( 2) O 19 1.84457 -0.44506 383(v),379(v),72(v),402(r) 71(v) 48. RY*( 1) C 1 0.00172 0.63898 49. RY*( 2) C 1 0.00085 0.97657 50. RY*( 3) C 1 0.00031 0.68179 51. RY*( 4) C 1 0.00028 1.10956 52. RY*( 5) C 1 0.00021 0.72864 53. RY*( 6) C 1 0.00011 2.20221 54. RY*( 7) C 1 0.00006 1.02718 55. RY*( 8) C 1 0.00001 0.93763 56. RY*( 9) C 1 0.00000 2.57629 57. RY*( 10) C 1 0.00001 1.37092 58. RY*( 11) C 1 0.00000 0.19487 59. RY*( 12) C 1 0.00000 2.85082 60. RY*( 13) C 1 0.00001 0.15336 61. RY*( 14) C 1 0.00000 3.26223 62. RY*( 15) C 1 0.00001 0.70616 63. RY*( 16) C 1 0.00000 2.65439 64. RY*( 17) C 1 0.00000 1.27334 65. RY*( 18) C 1 0.00000 2.82706 66. RY*( 19) C 1 0.00001 1.47777 67. RY*( 20) C 1 0.00000 3.23227 68. RY*( 21) C 1 0.00000 22.92341 69. RY*( 22) C 1 0.00000 3.06909 70. RY*( 1) C 2 0.01694 0.88420 71. RY*( 2) C 2 0.00539 1.52196 72. RY*( 3) C 2 0.00221 2.14039 73. RY*( 4) C 2 0.00161 1.79992 74. RY*( 5) C 2 0.00089 1.52924 75. RY*( 6) C 2 0.00063 1.73819 76. RY*( 7) C 2 0.00052 1.97999 77. RY*( 8) C 2 0.00023 2.27041 78. RY*( 9) C 2 0.00013 1.03290 79. RY*( 10) C 2 0.00005 2.65055 80. RY*( 11) C 2 0.00005 8.64833 81. RY*( 12) C 2 0.00003 2.85126 82. RY*( 13) C 2 0.00000 1.60498 83. RY*( 14) C 2 0.00000 3.05757 84. RY*( 15) C 2 0.00001 4.67303 85. RY*( 16) C 2 0.00000 2.69132 86. RY*( 17) C 2 0.00000 10.46955 87. RY*( 18) C 2 0.00000 2.60884 88. RY*( 19) C 2 0.00001 0.60032 89. RY*( 20) C 2 0.00000 3.17332 90. RY*( 21) C 2 0.00000 2.28873 91. RY*( 22) C 2 0.00001 1.66837 92. RY*( 1) N 3 0.00495 1.10363 93. RY*( 2) N 3 0.00270 0.39818 94. RY*( 3) N 3 0.00259 1.06356 95. RY*( 4) N 3 0.00068 1.94618 96. RY*( 5) N 3 0.00049 1.33274 97. RY*( 6) N 3 0.00037 1.57671 98. RY*( 7) N 3 0.00029 1.79052 99. RY*( 8) N 3 0.00018 1.11486 100. RY*( 9) N 3 0.00015 1.86960 101. RY*( 10) N 3 0.00008 2.38281 102. RY*( 11) N 3 0.00006 2.87547 103. RY*( 12) N 3 0.00006 2.08114 104. RY*( 13) N 3 0.00004 3.57465 105. RY*( 14) N 3 0.00001 3.99716 106. RY*( 15) N 3 0.00001 1.47092 107. RY*( 16) N 3 0.00001 4.70255 108. RY*( 17) N 3 0.00000 1.19571 109. RY*( 18) N 3 0.00000 4.36175 110. RY*( 19) N 3 0.00000 34.61954 111. RY*( 20) N 3 0.00000 3.61592 112. RY*( 21) N 3 0.00001 2.90311 113. RY*( 22) N 3 0.00000 4.74202 114. RY*( 1) C 4 0.00640 1.13855 115. RY*( 2) C 4 0.00491 1.11750 116. RY*( 3) C 4 0.00259 1.63734 117. RY*( 4) C 4 0.00122 2.40038 118. RY*( 5) C 4 0.00095 1.23906 119. RY*( 6) C 4 0.00083 1.92330 120. RY*( 7) C 4 0.00051 1.94415 121. RY*( 8) C 4 0.00022 1.99715 122. RY*( 9) C 4 0.00019 1.69161 123. RY*( 10) C 4 0.00015 1.57876 124. RY*( 11) C 4 0.00011 3.77152 125. RY*( 12) C 4 0.00007 1.66638 126. RY*( 13) C 4 0.00004 2.89474 127. RY*( 14) C 4 0.00005 1.83857 128. RY*( 15) C 4 0.00004 2.66532 129. RY*( 16) C 4 0.00002 8.47844 130. RY*( 17) C 4 0.00002 0.90579 131. RY*( 18) C 4 0.00000 1.92523 132. RY*( 19) C 4 0.00000 2.58671 133. RY*( 20) C 4 0.00001 11.29621 134. RY*( 21) C 4 0.00001 1.27686 135. RY*( 22) C 4 0.00000 3.15927 136. RY*( 1) C 5 0.00586 1.05763 137. RY*( 2) C 5 0.00265 1.02682 138. RY*( 3) C 5 0.00092 1.58847 139. RY*( 4) C 5 0.00049 1.05858 140. RY*( 5) C 5 0.00043 0.77855 141. RY*( 6) C 5 0.00041 1.17383 142. RY*( 7) C 5 0.00029 1.43330 143. RY*( 8) C 5 0.00019 1.39225 144. RY*( 9) C 5 0.00013 1.38620 145. RY*( 10) C 5 0.00009 2.57850 146. RY*( 11) C 5 0.00007 2.62483 147. RY*( 12) C 5 0.00004 2.28616 148. RY*( 13) C 5 0.00005 1.97417 149. RY*( 14) C 5 0.00001 2.33127 150. RY*( 15) C 5 0.00002 3.31101 151. RY*( 16) C 5 0.00001 2.82064 152. RY*( 17) C 5 0.00000 17.22684 153. RY*( 18) C 5 0.00000 2.84064 154. RY*( 19) C 5 0.00001 2.74556 155. RY*( 20) C 5 0.00000 2.65326 156. RY*( 21) C 5 0.00000 1.01607 157. RY*( 22) C 5 0.00000 3.28352 158. RY*( 1) C 6 0.00538 1.03347 159. RY*( 2) C 6 0.00370 0.69060 160. RY*( 3) C 6 0.00207 0.75006 161. RY*( 4) C 6 0.00073 1.26513 162. RY*( 5) C 6 0.00051 1.14477 163. RY*( 6) C 6 0.00039 1.28402 164. RY*( 7) C 6 0.00024 2.39753 165. RY*( 8) C 6 0.00024 1.93843 166. RY*( 9) C 6 0.00014 1.69077 167. RY*( 10) C 6 0.00011 2.16090 168. RY*( 11) C 6 0.00009 2.25621 169. RY*( 12) C 6 0.00007 1.98080 170. RY*( 13) C 6 0.00004 1.72628 171. RY*( 14) C 6 0.00004 1.64651 172. RY*( 15) C 6 0.00001 2.08633 173. RY*( 16) C 6 0.00001 1.15710 174. RY*( 17) C 6 0.00001 2.67644 175. RY*( 18) C 6 0.00002 2.79071 176. RY*( 19) C 6 0.00000 19.69525 177. RY*( 20) C 6 0.00000 3.10188 178. RY*( 21) C 6 0.00001 2.30309 179. RY*( 22) C 6 0.00000 3.26729 180. RY*( 1) C 7 0.00694 0.77589 181. RY*( 2) C 7 0.00513 0.82802 182. RY*( 3) C 7 0.00183 1.28681 183. RY*( 4) C 7 0.00110 0.75187 184. RY*( 5) C 7 0.00076 1.10273 185. RY*( 6) C 7 0.00059 1.42716 186. RY*( 7) C 7 0.00049 1.20647 187. RY*( 8) C 7 0.00041 1.74221 188. RY*( 9) C 7 0.00036 2.70015 189. RY*( 10) C 7 0.00023 2.23562 190. RY*( 11) C 7 0.00012 1.29160 191. RY*( 12) C 7 0.00011 1.90729 192. RY*( 13) C 7 0.00008 2.14220 193. RY*( 14) C 7 0.00004 3.39225 194. RY*( 15) C 7 0.00003 1.52517 195. RY*( 16) C 7 0.00002 1.83370 196. RY*( 17) C 7 0.00001 2.85206 197. RY*( 18) C 7 0.00000 1.26636 198. RY*( 19) C 7 0.00000 2.30174 199. RY*( 20) C 7 0.00000 2.72897 200. RY*( 21) C 7 0.00000 21.16520 201. RY*( 22) C 7 0.00000 3.04921 202. RY*( 1) C 8 0.00522 1.01647 203. RY*( 2) C 8 0.00346 0.74806 204. RY*( 3) C 8 0.00174 0.79732 205. RY*( 4) C 8 0.00070 1.28723 206. RY*( 5) C 8 0.00049 1.27176 207. RY*( 6) C 8 0.00045 1.65723 208. RY*( 7) C 8 0.00029 2.26306 209. RY*( 8) C 8 0.00025 1.32285 210. RY*( 9) C 8 0.00014 1.75144 211. RY*( 10) C 8 0.00010 2.24673 212. RY*( 11) C 8 0.00007 1.67850 213. RY*( 12) C 8 0.00007 2.40366 214. RY*( 13) C 8 0.00005 1.87976 215. RY*( 14) C 8 0.00004 1.69833 216. RY*( 15) C 8 0.00003 2.32395 217. RY*( 16) C 8 0.00001 1.45846 218. RY*( 17) C 8 0.00001 2.65438 219. RY*( 18) C 8 0.00001 2.28112 220. RY*( 19) C 8 0.00002 2.76534 221. RY*( 20) C 8 0.00000 19.47584 222. RY*( 21) C 8 0.00000 3.11492 223. RY*( 22) C 8 0.00000 3.22322 224. RY*( 1) C 9 0.00554 1.08223 225. RY*( 2) C 9 0.00303 1.09109 226. RY*( 3) C 9 0.00082 1.43152 227. RY*( 4) C 9 0.00080 0.48369 228. RY*( 5) C 9 0.00048 1.77355 229. RY*( 6) C 9 0.00028 1.06432 230. RY*( 7) C 9 0.00025 0.96320 231. RY*( 8) C 9 0.00019 1.44006 232. RY*( 9) C 9 0.00015 1.59268 233. RY*( 10) C 9 0.00010 2.43146 234. RY*( 11) C 9 0.00007 2.78676 235. RY*( 12) C 9 0.00007 0.72235 236. RY*( 13) C 9 0.00004 1.81957 237. RY*( 14) C 9 0.00005 2.62754 238. RY*( 15) C 9 0.00002 3.92233 239. RY*( 16) C 9 0.00002 2.62674 240. RY*( 17) C 9 0.00002 5.24310 241. RY*( 18) C 9 0.00000 3.11368 242. RY*( 19) C 9 0.00000 15.58323 243. RY*( 20) C 9 0.00000 2.70769 244. RY*( 21) C 9 0.00001 1.50697 245. RY*( 22) C 9 0.00000 3.26866 246. RY*( 1) H 10 0.00115 1.29775 247. RY*( 2) H 10 0.00020 1.80565 248. RY*( 3) H 10 0.00017 1.93761 249. RY*( 4) H 10 0.00005 2.31429 250. RY*( 5) H 10 0.00004 2.46765 251. RY*( 1) H 11 0.00088 1.19162 252. RY*( 2) H 11 0.00017 1.79837 253. RY*( 3) H 11 0.00015 1.95365 254. RY*( 4) H 11 0.00004 2.32099 255. RY*( 5) H 11 0.00003 2.38690 256. RY*( 1) N 12 0.01794 0.85487 257. RY*( 2) N 12 0.00923 1.10427 258. RY*( 3) N 12 0.00742 1.72063 259. RY*( 4) N 12 0.00386 1.56507 260. RY*( 5) N 12 0.00328 2.20889 261. RY*( 6) N 12 0.00234 0.67312 262. RY*( 7) N 12 0.00061 1.48404 263. RY*( 8) N 12 0.00019 1.42212 264. RY*( 9) N 12 0.00010 1.56217 265. RY*( 10) N 12 0.00005 3.37877 266. RY*( 11) N 12 0.00004 1.84498 267. RY*( 12) N 12 0.00002 2.26791 268. RY*( 13) N 12 0.00001 1.63826 269. RY*( 14) N 12 0.00000 4.11464 270. RY*( 15) N 12 0.00000 4.07303 271. RY*( 16) N 12 0.00000 4.36925 272. RY*( 17) N 12 0.00000 33.62355 273. RY*( 18) N 12 0.00000 0.62188 274. RY*( 19) N 12 0.00000 3.42418 275. RY*( 20) N 12 0.00000 4.43716 276. RY*( 21) N 12 0.00000 3.65823 277. RY*( 22) N 12 0.00000 4.39301 278. RY*( 1) O 13 0.00343 0.65460 279. RY*( 2) O 13 0.00197 0.78014 280. RY*( 3) O 13 0.00064 0.90940 281. RY*( 4) O 13 0.00025 1.78289 282. RY*( 5) O 13 0.00013 1.13440 283. RY*( 6) O 13 0.00009 1.40962 284. RY*( 7) O 13 0.00007 2.52860 285. RY*( 8) O 13 0.00003 1.59734 286. RY*( 9) O 13 0.00003 2.25971 287. RY*( 10) O 13 0.00000 49.25967 288. RY*( 11) O 13 0.00001 0.71333 289. RY*( 12) O 13 0.00000 4.72068 290. RY*( 13) O 13 0.00000 4.85347 291. RY*( 14) O 13 0.00000 6.09172 292. RY*( 15) O 13 0.00001 1.79048 293. RY*( 16) O 13 0.00000 6.52189 294. RY*( 17) O 13 0.00000 1.71161 295. RY*( 18) O 13 0.00000 6.40094 296. RY*( 19) O 13 0.00001 1.78769 297. RY*( 20) O 13 0.00000 6.52877 298. RY*( 21) O 13 0.00000 3.41123 299. RY*( 22) O 13 0.00000 6.54720 300. RY*( 1) O 14 0.00342 0.65309 301. RY*( 2) O 14 0.00163 0.76928 302. RY*( 3) O 14 0.00066 0.92289 303. RY*( 4) O 14 0.00022 1.83235 304. RY*( 5) O 14 0.00014 1.08349 305. RY*( 6) O 14 0.00010 1.33561 306. RY*( 7) O 14 0.00006 2.60352 307. RY*( 8) O 14 0.00002 1.24691 308. RY*( 9) O 14 0.00001 2.11009 309. RY*( 10) O 14 0.00002 1.60966 310. RY*( 11) O 14 0.00002 1.75125 311. RY*( 12) O 14 0.00000 4.65896 312. RY*( 13) O 14 0.00000 3.71592 313. RY*( 14) O 14 0.00000 6.44634 314. RY*( 15) O 14 0.00000 49.24411 315. RY*( 16) O 14 0.00000 6.46503 316. RY*( 17) O 14 0.00000 1.80324 317. RY*( 18) O 14 0.00000 6.45465 318. RY*( 19) O 14 0.00000 4.83930 319. RY*( 20) O 14 0.00000 6.44972 320. RY*( 21) O 14 0.00000 0.83374 321. RY*( 22) O 14 0.00000 6.51729 322. RY*( 1) H 15 0.00109 0.74198 323. RY*( 2) H 15 0.00015 2.09618 324. RY*( 3) H 15 0.00012 2.28906 325. RY*( 4) H 15 0.00006 1.80237 326. RY*( 5) H 15 0.00004 2.55718 327. RY*( 1) H 16 0.00083 1.18562 328. RY*( 2) H 16 0.00018 1.80149 329. RY*( 3) H 16 0.00015 1.91503 330. RY*( 4) H 16 0.00004 2.35444 331. RY*( 5) H 16 0.00003 2.34671 332. RY*( 1) H 17 0.00067 1.29893 333. RY*( 2) H 17 0.00022 1.75976 334. RY*( 3) H 17 0.00015 1.94803 335. RY*( 4) H 17 0.00004 2.17777 336. RY*( 5) H 17 0.00003 2.42752 337. RY*( 1) H 18 0.00150 0.50632 338. RY*( 2) H 18 0.00046 1.71898 339. RY*( 3) H 18 0.00038 1.97852 340. RY*( 4) H 18 0.00011 2.31440 341. RY*( 5) H 18 0.00004 2.68736 342. RY*( 1) O 19 0.00238 1.00603 343. RY*( 2) O 19 0.00087 1.16153 344. RY*( 3) O 19 0.00064 0.57488 345. RY*( 4) O 19 0.00019 1.25162 346. RY*( 5) O 19 0.00014 1.36323 347. RY*( 6) O 19 0.00010 1.57003 348. RY*( 7) O 19 0.00008 1.93853 349. RY*( 8) O 19 0.00005 2.69725 350. RY*( 9) O 19 0.00003 1.53035 351. RY*( 10) O 19 0.00003 3.05497 352. RY*( 11) O 19 0.00001 1.37543 353. RY*( 12) O 19 0.00000 4.79993 354. RY*( 13) O 19 0.00000 0.77365 355. RY*( 14) O 19 0.00000 5.65922 356. RY*( 15) O 19 0.00000 49.21070 357. RY*( 16) O 19 0.00000 6.34493 358. RY*( 17) O 19 0.00000 1.42017 359. RY*( 18) O 19 0.00000 5.99513 360. RY*( 19) O 19 0.00000 3.41266 361. RY*( 20) O 19 0.00000 6.54894 362. RY*( 21) O 19 0.00000 4.83584 363. RY*( 22) O 19 0.00000 6.60370 364. RY*( 1) H 20 0.00060 0.87442 365. RY*( 2) H 20 0.00014 1.75202 366. RY*( 3) H 20 0.00011 2.01064 367. RY*( 4) H 20 0.00010 2.08929 368. RY*( 5) H 20 0.00003 2.12507 369. RY*( 1) H 21 0.00070 0.59387 370. RY*( 2) H 21 0.00013 1.89381 371. RY*( 3) H 21 0.00011 1.84463 372. RY*( 4) H 21 0.00008 2.03783 373. RY*( 5) H 21 0.00002 2.38593 374. RY*( 1) H 22 0.00070 0.59415 375. RY*( 2) H 22 0.00013 1.89238 376. RY*( 3) H 22 0.00011 1.84505 377. RY*( 4) H 22 0.00008 2.03856 378. RY*( 5) H 22 0.00002 2.38564 379. BD*( 1) C 1 - C 2 0.04621 0.21950 380. BD*( 1) C 1 - H 20 0.00286 0.25612 381. BD*( 1) C 1 - H 21 0.00481 0.22789 382. BD*( 1) C 1 - H 22 0.00481 0.22809 383. BD*( 1) C 2 - N 3 0.12173 0.12794 386(g),71(g),390(v),389(v) 94(g),380(v),388(g),98(g) 384. BD*( 1) C 2 - O 19 0.01395 0.46465 385. BD*( 2) C 2 - O 19 0.14436 -0.16540 387(v),78(g),344(g),382(v) 381(v) 386. BD*( 1) N 3 - C 4 0.02299 0.29448 387. BD*( 2) N 3 - C 4 0.41668 -0.23427 400(v),392(v),385(v),116(g) 93(g),227(v) 388. BD*( 1) N 3 - H 18 0.01690 0.17956 389. BD*( 1) C 4 - C 5 0.02371 0.28117 390. BD*( 1) C 4 - C 9 0.02681 0.29204 391. BD*( 1) C 5 - C 6 0.01228 0.43303 392. BD*( 2) C 5 - C 6 0.07157 -0.15600 393. BD*( 1) C 5 - H 17 0.01476 0.23054 394. BD*( 1) C 6 - C 7 0.02125 0.23614 395. BD*( 1) C 6 - H 16 0.01191 0.25869 396. BD*( 1) C 7 - C 8 0.02109 0.23702 397. BD*( 1) C 7 - N 12 0.16717 -0.01265 400(v),392(v),262(g),182(g) 398(g),259(g) 398. BD*( 1) C 7 - H 15 0.01932 0.17753 399. BD*( 1) C 8 - C 9 0.01333 0.43602 400. BD*( 2) C 8 - C 9 0.06658 -0.15051 401. BD*( 1) C 8 - H 11 0.01227 0.26344 402. BD*( 1) C 9 - H 10 0.01639 0.27411 403. BD*( 1) N 12 - O 13 0.09360 0.24856 404. BD*( 2) N 12 - O 13 0.54913 -0.25244 45(v),403(g),279(g),258(g) 398(v),301(v),257(g) 405. BD*( 1) N 12 - O 14 0.07494 0.27273 ------------------------------- Total Lewis 91.78159 ( 97.6400%) Valence non-Lewis 2.01140 ( 2.1398%) Rydberg non-Lewis 0.20701 ( 0.2202%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C8H9N2O3(1+)\ESSELMAN\13- May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C8H9 O3N2(+1) para nitration arenium acetanilide\\1,1\C\C,1,1.49828947\N,2, 1.464899604,1,112.5962614\C,3,1.334804922,2,129.5946838,1,-179.8293772 ,0\C,4,1.443878397,3,116.9843094,2,179.855722,0\C,5,1.342243372,4,121. 0118246,3,-179.387138,0\C,6,1.478971492,5,121.0184392,4,-3.69351768,0\ C,7,1.479009841,6,115.7273884,5,7.8767198,0\C,4,1.438807625,5,119.8266 79,6,-0.9738422,0\H,9,1.07778635,4,119.2566551,5,-177.5943428,0\H,8,1. 082778489,9,120.5803844,4,-177.7928076,0\N,7,1.573948043,6,112.0343478 ,5,137.1500993,0\O,12,1.208737486,7,115.6542209,6,-163.4986523,0\O,12, 1.20965387,7,116.1237296,6,18.67096198,0\H,7,1.103518026,6,108.0283322 ,5,-112.9773479,0\H,6,1.082201132,7,117.7891826,8,-173.7316488,0\H,5,1 .084093657,6,120.2253,7,177.7245337,0\H,3,1.014688735,4,115.9211512,5, -0.43916854,0\O,2,1.193106287,3,120.6033245,4,0.23420368,0\H,1,1.08661 3578,2,108.7338046,3,-179.7156997,0\H,1,1.093841079,2,110.6665308,3,-5 9.48701655,0\H,1,1.093903252,2,110.578089,3,60.12957228,0\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-645.2733489\RMSD=8.994e-09\Dipole=0.470755 4,1.1528383,-2.6109911\Quadrupole=-5.6013498,-9.7352242,15.336574,2.64 76323,2.616408,3.0377475\PG=C01 [X(C8H9N2O3)]\\@ The archive entry for this job was punched. MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 14 minutes 40.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 55.6 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 08:22:45 2026.