Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385029/Gau-99260.inp" -scrdir="/scratch/webmo-1704971/385029/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 99262. 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) meta nitration arenium acetanilide 1 ------------------------------------------------- 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 N 8 B10 9 A9 4 D8 0 O 11 B11 8 A10 9 D9 0 O 11 B12 8 A11 9 D10 0 H 8 B13 9 A12 4 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 1.50347 B2 1.40994 B3 1.38502 B4 1.41241 B5 1.40662 B6 1.36244 B7 1.46544 B8 1.38471 B9 1.07955 B10 1.58982 B11 1.20636 B12 1.20442 B13 1.11378 B14 1.08211 B15 1.08232 B16 1.08614 B17 1.01029 B18 1.20844 B19 1.08665 B20 1.0936 B21 1.09243 A1 114.62121 A2 124.09928 A3 119.68256 A4 123.71582 A5 120.17561 A6 118.7223 A7 117.47101 A8 121.62249 A9 112.92279 A10 115.04975 A11 115.81484 A12 105.2304 A13 122.68693 A14 120.62454 A15 117.89483 A16 117.53359 A17 120.45671 A18 108.76652 A19 110.21872 A20 111.09831 D1 174.12315 D2 -155.70334 D3 -179.89291 D4 -0.80979 D5 -1.98669 D6 -3.15079 D7 -171.65935 D8 -148.80786 D9 163.59358 D10 -18.41345 D11 104.04941 D12 -178.99469 D13 178.04927 D14 -179.52247 D15 11.78674 D16 -5.36367 D17 172.73226 D18 -67.8898 D19 51.97584 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 1.503472 3 7 0 1.281751 0.000000 2.090878 4 6 0 1.512333 0.117430 3.451506 5 6 0 2.752062 0.614773 3.910442 6 6 0 3.077030 0.767023 5.270512 7 6 0 2.167963 0.443146 6.232245 8 6 0 0.840770 -0.020946 5.819097 9 6 0 0.598635 -0.298922 4.405037 10 1 0 -0.311493 -0.810964 4.131334 11 7 0 0.238781 -1.134453 6.780988 12 8 0 0.667577 -1.121556 7.908493 13 8 0 -0.604421 -1.845438 6.297097 14 1 0 0.157689 0.821377 6.072850 15 1 0 2.369002 0.559039 7.289180 16 1 0 4.055350 1.142889 5.540773 17 1 0 3.507324 0.876660 3.175127 18 1 0 2.073857 0.103230 1.472337 19 8 0 -0.990824 0.009330 2.195223 20 1 0 -1.020612 -0.130159 -0.349588 21 1 0 0.386254 0.950744 -0.377952 22 1 0 0.627820 -0.802874 -0.393241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503472 0.000000 3 N 2.452479 1.409940 0.000000 4 C 3.770124 2.468962 1.385015 0.000000 5 C 4.821135 3.707465 2.418796 1.412410 0.000000 6 C 6.150995 4.924127 3.731143 2.485766 1.406619 7 C 6.613419 5.220894 4.258247 2.875491 2.400291 8 C 5.879560 4.396812 3.754268 2.464880 2.774913 9 C 4.455566 2.977717 2.431324 1.384708 2.390965 10 H 4.221684 2.767734 2.712849 2.156484 3.386280 11 N 6.879375 5.403349 4.936792 3.778174 4.197191 12 O 8.015473 6.536654 5.956488 4.702492 4.831597 13 O 6.589719 5.172022 4.965438 4.053503 4.797368 14 H 6.130174 4.645292 4.218326 3.033487 3.383706 15 H 7.684845 6.276871 5.340130 3.956847 3.400840 16 H 6.960764 5.835397 4.571742 3.447251 2.153009 17 H 4.811578 3.982999 2.626272 2.152395 1.086136 18 H 2.545451 2.076658 1.010288 2.057333 2.581858 19 O 2.408489 1.208445 2.274988 2.802807 4.161459 20 H 1.086647 2.119533 3.357631 4.574431 5.738976 21 H 1.093597 2.143097 2.793018 4.077648 4.909200 22 H 1.092430 2.153204 2.691297 4.051099 5.004380 6 7 8 9 10 6 C 0.000000 7 C 1.362435 0.000000 8 C 2.433660 1.465439 0.000000 9 C 2.833325 2.520346 1.461324 0.000000 10 H 3.907667 3.483435 2.190978 1.079552 0.000000 11 N 3.735346 2.551799 1.589819 2.544160 2.725457 12 O 4.041180 2.740302 2.367892 3.599400 3.914330 13 O 4.629462 3.595543 2.376096 2.723774 2.417948 14 H 3.028077 2.051747 1.113776 2.056964 2.579564 15 H 2.149321 1.082109 2.198412 3.491214 4.362792 16 H 1.082324 2.128381 3.430087 3.913770 4.987322 17 H 2.141918 3.365678 3.860930 3.369739 4.283196 18 H 3.984107 4.772957 4.519983 3.307376 3.687263 19 O 5.155477 5.144286 4.060557 2.739467 2.209729 20 H 7.012926 7.335953 6.444327 5.025624 4.587483 21 H 6.259327 6.864900 6.289212 4.948107 4.891230 22 H 6.367206 6.915321 6.264975 4.824759 4.621056 11 12 13 14 15 11 N 0.000000 12 O 1.206358 0.000000 13 O 1.204425 2.176828 0.000000 14 H 2.081660 2.721132 2.782624 0.000000 15 H 2.768396 2.470384 3.950567 2.537357 0.000000 16 H 4.614176 4.712835 5.587091 3.946927 2.498314 17 H 5.265945 5.870415 5.836348 4.429436 4.280431 18 H 5.751621 6.700882 5.852247 5.035092 5.842134 19 O 4.883587 6.055630 4.518279 4.124863 6.126909 20 H 7.310253 8.486975 6.877050 6.598600 8.385418 21 H 7.457897 8.546271 7.304544 6.456147 7.929037 22 H 7.192417 8.307944 6.882295 6.683528 7.994130 16 17 18 19 20 16 H 0.000000 17 H 2.442845 0.000000 18 H 4.643207 2.356377 0.000000 19 O 6.159671 4.684635 3.150183 0.000000 20 H 7.879238 5.825761 3.598558 2.548804 0.000000 21 H 6.966383 4.729792 2.643834 3.066567 1.774381 22 H 7.123657 4.883199 2.528326 3.159087 1.780948 21 22 21 H 0.000000 22 H 1.770244 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 -4.305945 -0.481606 -0.153654 2 6 0 -2.824776 -0.547165 0.095883 3 7 0 -2.100746 0.569735 -0.369139 4 6 0 -0.749282 0.768920 -0.140803 5 6 0 -0.220642 2.078354 -0.169507 6 6 0 1.136490 2.377406 0.048063 7 6 0 2.022594 1.379029 0.320630 8 6 0 1.524863 0.004639 0.424682 9 6 0 0.140129 -0.274949 0.050771 10 1 0 -0.166759 -1.305295 -0.047412 11 7 0 2.547653 -1.076286 -0.134806 12 8 0 3.705392 -0.737416 -0.124464 13 8 0 2.066909 -2.127569 -0.472931 14 1 0 1.588899 -0.235269 1.510426 15 1 0 3.071718 1.564430 0.510169 16 1 0 1.465260 3.407247 -0.004508 17 1 0 -0.893142 2.901791 -0.391738 18 1 0 -2.633590 1.349341 -0.728267 19 8 0 -2.256839 -1.456310 0.653773 20 1 0 -4.749309 -1.434829 0.121292 21 1 0 -4.756956 0.308122 0.453696 22 1 0 -4.518748 -0.267076 -1.203461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4737476 0.4812522 0.3746778 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 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 **** 12 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 13 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 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 770.3646106747 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= 1.73D-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. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -645.242089338 A.U. after 20 cycles NFock= 20 Conv=0.14D-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 -- -19.34003 -19.33863 -19.26170 -14.73216 -14.52768 Alpha occ. eigenvalues -- -10.44318 -10.44029 -10.43562 -10.42556 -10.41230 Alpha occ. eigenvalues -- -10.41088 -10.39088 -10.31307 -1.41870 -1.25333 Alpha occ. eigenvalues -- -1.21819 -1.13115 -1.07692 -0.99618 -0.97025 Alpha occ. eigenvalues -- -0.89369 -0.88533 -0.82734 -0.80263 -0.76235 Alpha occ. eigenvalues -- -0.74685 -0.73428 -0.70892 -0.70505 -0.69221 Alpha occ. eigenvalues -- -0.67058 -0.65896 -0.63972 -0.62350 -0.61353 Alpha occ. eigenvalues -- -0.59478 -0.57994 -0.57116 -0.56450 -0.54173 Alpha occ. eigenvalues -- -0.52469 -0.49948 -0.49243 -0.48073 -0.47802 Alpha occ. eigenvalues -- -0.43075 -0.42304 Alpha virt. eigenvalues -- -0.32817 -0.23704 -0.21708 -0.15675 -0.14881 Alpha virt. eigenvalues -- -0.13258 -0.12497 -0.11199 -0.09994 -0.09324 Alpha virt. eigenvalues -- -0.08812 -0.08124 -0.06850 -0.05877 -0.05750 Alpha virt. eigenvalues -- -0.05540 -0.04804 -0.03568 -0.03506 -0.03012 Alpha virt. eigenvalues -- -0.02256 -0.01818 -0.01036 -0.00684 -0.00040 Alpha virt. eigenvalues -- 0.00661 0.00942 0.01378 0.01928 0.02084 Alpha virt. eigenvalues -- 0.02864 0.03413 0.03773 0.04474 0.04999 Alpha virt. eigenvalues -- 0.05414 0.05535 0.05960 0.06170 0.07067 Alpha virt. eigenvalues -- 0.07240 0.07879 0.08553 0.08756 0.09179 Alpha virt. eigenvalues -- 0.09782 0.10420 0.10753 0.11259 0.11953 Alpha virt. eigenvalues -- 0.12220 0.12761 0.13476 0.13539 0.13828 Alpha virt. eigenvalues -- 0.14597 0.15143 0.16438 0.16682 0.17007 Alpha virt. eigenvalues -- 0.17104 0.18078 0.18901 0.19215 0.19842 Alpha virt. eigenvalues -- 0.20518 0.21724 0.22715 0.23063 0.24185 Alpha virt. eigenvalues -- 0.24311 0.24495 0.26254 0.27117 0.28001 Alpha virt. eigenvalues -- 0.29811 0.30813 0.31243 0.31618 0.32172 Alpha virt. eigenvalues -- 0.33169 0.33452 0.34365 0.34681 0.35496 Alpha virt. eigenvalues -- 0.36649 0.38536 0.39555 0.40000 0.40558 Alpha virt. eigenvalues -- 0.42363 0.42499 0.42749 0.43666 0.44183 Alpha virt. eigenvalues -- 0.45688 0.45883 0.47300 0.48784 0.49135 Alpha virt. eigenvalues -- 0.49667 0.50298 0.51369 0.51862 0.52561 Alpha virt. eigenvalues -- 0.53372 0.54274 0.54938 0.55979 0.56992 Alpha virt. eigenvalues -- 0.58186 0.58615 0.60347 0.61381 0.62104 Alpha virt. eigenvalues -- 0.62856 0.63932 0.64642 0.65837 0.66377 Alpha virt. eigenvalues -- 0.67819 0.69179 0.69748 0.70812 0.71070 Alpha virt. eigenvalues -- 0.72119 0.74405 0.75669 0.77738 0.79727 Alpha virt. eigenvalues -- 0.82020 0.84734 0.85645 0.87200 0.87480 Alpha virt. eigenvalues -- 0.89075 0.91014 0.91379 0.92427 0.92542 Alpha virt. eigenvalues -- 0.94183 0.96103 0.97130 0.97531 0.98382 Alpha virt. eigenvalues -- 0.98675 0.99091 1.00343 1.01068 1.01607 Alpha virt. eigenvalues -- 1.02807 1.03483 1.05034 1.06435 1.08330 Alpha virt. eigenvalues -- 1.09440 1.10181 1.11051 1.12425 1.12900 Alpha virt. eigenvalues -- 1.13656 1.15433 1.16778 1.17935 1.19192 Alpha virt. eigenvalues -- 1.21447 1.21811 1.22890 1.25934 1.26996 Alpha virt. eigenvalues -- 1.29626 1.31055 1.32679 1.33566 1.34420 Alpha virt. eigenvalues -- 1.36233 1.38533 1.40004 1.42434 1.44666 Alpha virt. eigenvalues -- 1.45663 1.48800 1.49071 1.50473 1.51186 Alpha virt. eigenvalues -- 1.53856 1.54280 1.56703 1.57902 1.59820 Alpha virt. eigenvalues -- 1.61416 1.64328 1.65334 1.66237 1.68713 Alpha virt. eigenvalues -- 1.69935 1.73438 1.74499 1.76822 1.78583 Alpha virt. eigenvalues -- 1.79341 1.81086 1.84901 1.87439 1.89024 Alpha virt. eigenvalues -- 1.91703 1.93624 1.95797 2.00096 2.02411 Alpha virt. eigenvalues -- 2.07860 2.09892 2.11200 2.12728 2.14498 Alpha virt. eigenvalues -- 2.15195 2.20062 2.21486 2.24721 2.26614 Alpha virt. eigenvalues -- 2.34077 2.35904 2.37200 2.39815 2.40702 Alpha virt. eigenvalues -- 2.42273 2.44411 2.45395 2.48048 2.51376 Alpha virt. eigenvalues -- 2.52196 2.54363 2.55811 2.57338 2.59022 Alpha virt. eigenvalues -- 2.60451 2.62964 2.64440 2.66159 2.67690 Alpha virt. eigenvalues -- 2.68398 2.72293 2.76493 2.79850 2.80538 Alpha virt. eigenvalues -- 2.84415 2.85017 2.89137 2.96638 2.97721 Alpha virt. eigenvalues -- 2.98980 3.00008 3.01102 3.03101 3.06136 Alpha virt. eigenvalues -- 3.07710 3.10307 3.11311 3.13028 3.17811 Alpha virt. eigenvalues -- 3.18634 3.21111 3.22737 3.24246 3.26216 Alpha virt. eigenvalues -- 3.27030 3.28831 3.29464 3.31306 3.32376 Alpha virt. eigenvalues -- 3.34360 3.35083 3.36749 3.36961 3.38068 Alpha virt. eigenvalues -- 3.39493 3.41129 3.42134 3.43808 3.47782 Alpha virt. eigenvalues -- 3.48545 3.52821 3.52923 3.55680 3.56150 Alpha virt. eigenvalues -- 3.58915 3.60675 3.61282 3.62966 3.65321 Alpha virt. eigenvalues -- 3.68192 3.72062 3.73366 3.76712 3.80048 Alpha virt. eigenvalues -- 3.86194 3.91067 3.92898 4.06649 4.08407 Alpha virt. eigenvalues -- 4.13492 4.16152 4.23225 4.25860 4.32363 Alpha virt. eigenvalues -- 4.37918 4.47522 4.56981 4.66968 4.67269 Alpha virt. eigenvalues -- 4.78560 4.82999 4.84642 4.86172 4.87911 Alpha virt. eigenvalues -- 4.88839 4.89584 4.94747 4.95935 4.96151 Alpha virt. eigenvalues -- 4.97921 5.14862 5.19103 5.23829 5.26734 Alpha virt. eigenvalues -- 5.32423 5.50887 5.80654 5.95463 6.17410 Alpha virt. eigenvalues -- 6.55750 6.60488 6.64096 6.65520 6.69593 Alpha virt. eigenvalues -- 6.75578 6.77126 6.80765 6.85873 6.92016 Alpha virt. eigenvalues -- 7.00310 7.09390 7.09930 7.11268 7.15689 Alpha virt. eigenvalues -- 23.51130 23.71834 23.76791 23.82774 23.84178 Alpha virt. eigenvalues -- 23.85010 23.95757 24.03142 35.37226 35.52905 Alpha virt. eigenvalues -- 49.77411 49.84914 49.88035 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.34003 -19.33863 -19.26170 -14.73216 -14.52768 1 1 C 1S -0.00000 -0.00000 -0.00001 0.00000 -0.00001 2 2S 0.00000 0.00000 0.00006 -0.00000 0.00005 3 2PX -0.00000 0.00000 0.00009 0.00001 0.00014 4 2PY 0.00000 -0.00000 -0.00012 0.00000 0.00011 5 2PZ -0.00000 0.00000 0.00007 -0.00000 -0.00002 6 3S -0.00002 -0.00000 -0.00021 0.00002 -0.00029 7 3PX -0.00000 -0.00002 -0.00060 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-0.038255 0.428162 -0.020654 0.001744 7 C -0.010105 -0.009778 0.392622 -0.058729 0.005670 -0.000594 8 C -0.357511 0.316921 0.001893 0.026929 0.005715 0.001231 9 C 0.109402 0.039355 -0.004688 -0.000846 -0.009633 0.061406 10 H 0.008240 -0.000582 -0.000144 0.000039 -0.000126 0.000009 11 N 0.448307 0.017814 -0.011994 -0.000444 0.000163 0.000282 12 O -0.051553 -0.011338 0.004127 0.000092 0.000002 -0.000003 13 O 7.752297 -0.006383 -0.000428 0.000038 -0.000026 -0.000064 14 H -0.006383 0.451735 -0.000906 -0.000298 0.000010 0.000016 15 H -0.000428 -0.000906 0.457824 -0.004028 -0.000193 -0.000004 16 H 0.000038 -0.000298 -0.004028 0.499637 -0.004676 -0.000039 17 H -0.000026 0.000010 -0.000193 -0.004676 0.500773 0.007562 18 H -0.000064 0.000016 -0.000004 -0.000039 0.007562 0.419692 19 O -0.001941 -0.000786 0.000013 -0.000005 -0.000048 0.005770 20 H -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000263 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000009 0.000494 22 H 0.000002 0.000000 -0.000000 0.000000 0.000013 -0.000243 19 20 21 22 1 C 0.035115 0.446437 0.372066 0.382164 2 C 0.362551 -0.067200 -0.004930 -0.029548 3 N -0.060354 0.002221 0.004306 0.014104 4 C -0.096252 0.001144 -0.012532 0.011043 5 C -0.011887 0.002168 -0.006607 0.003225 6 C 0.011076 0.000029 -0.000746 -0.000071 7 C -0.014537 0.000026 0.000124 0.000109 8 C -0.043143 -0.000487 0.000502 -0.001115 9 C 0.108489 -0.002878 0.013167 -0.009857 10 H -0.003722 0.000019 0.000012 -0.000032 11 N 0.003401 -0.000002 0.000003 -0.000013 12 O 0.000117 -0.000000 -0.000000 -0.000000 13 O -0.001941 -0.000001 0.000000 0.000002 14 H -0.000786 0.000000 -0.000000 0.000000 15 H 0.000013 -0.000000 -0.000000 -0.000000 16 H -0.000005 0.000000 0.000000 0.000000 17 H -0.000048 0.000000 -0.000009 0.000013 18 H 0.005770 -0.000263 0.000494 -0.000243 19 O 8.121705 0.004203 -0.001419 0.000317 20 H 0.004203 0.466257 -0.016745 -0.018229 21 H -0.001419 -0.016745 0.513074 -0.028973 22 H 0.000317 -0.018229 -0.028973 0.514588 Mulliken charges: 1 1 C -0.614228 2 C 0.599547 3 N -0.366460 4 C 0.540864 5 C -0.339712 6 C -0.110022 7 C -0.187201 8 C 0.357672 9 C -0.157931 10 H 0.226567 11 N 0.154580 12 O -0.084512 13 O -0.121296 14 H 0.245107 15 H 0.191056 16 H 0.155271 17 H 0.155379 18 H 0.259955 19 O -0.418664 20 H 0.183301 21 H 0.168213 22 H 0.162515 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.100198 2 C 0.599547 3 N -0.106506 4 C 0.540864 5 C -0.184333 6 C 0.045249 7 C 0.003855 8 C 0.602779 9 C 0.068636 11 N 0.154580 12 O -0.084512 13 O -0.121296 19 O -0.418664 Electronic spatial extent (au): = 2792.7414 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3940 Y= 7.6013 Z= 0.0101 Tot= 7.9694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6159 YY= -59.5148 ZZ= -70.7002 XY= 1.5858 XZ= 8.7204 YZ= -1.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.3277 YY= -1.5712 ZZ= -12.7566 XY= 1.5858 XZ= 8.7204 YZ= -1.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.0390 YYY= 44.0267 ZZZ= 1.0922 XYY= 6.8020 XXY= 21.9020 XXZ= -1.8248 XZZ= 7.4671 YZZ= -5.2052 YYZ= -4.9823 XYZ= -2.1995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2136.7353 YYYY= -715.4981 ZZZZ= -120.1909 XXXY= 58.5808 XXXZ= 46.5597 YYYX= 6.4845 YYYZ= -12.0133 ZZZX= 4.9333 ZZZY= -0.7431 XXYY= -521.3932 XXZZ= -426.2855 YYZZ= -166.8866 XXYZ= 0.3816 YYXZ= 20.0518 ZZXY= -17.0591 N-N= 7.703646106747D+02 E-N=-3.032632131761D+03 KE= 6.428365114779D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.340028 29.127532 2 O -19.338627 29.127565 3 O -19.261701 29.126664 4 O -14.732159 22.057188 5 O -14.527682 22.047353 6 O -10.443181 15.957857 7 O -10.440286 15.954915 8 O -10.435618 15.953811 9 O -10.425561 15.953908 10 O -10.412299 15.953374 11 O -10.410885 15.952969 12 O -10.390880 15.951840 13 O -10.313074 15.952998 14 O -1.418703 2.617155 15 O -1.253332 2.892069 16 O -1.218187 2.495636 17 O -1.131152 2.010118 18 O -1.076923 1.638513 19 O -0.996178 1.687978 20 O -0.970250 1.714450 21 O -0.893686 1.542285 22 O -0.885332 1.840619 23 O -0.827342 1.578049 24 O -0.802627 2.042200 25 O -0.762346 1.663027 26 O -0.746849 1.748910 27 O -0.734284 1.700533 28 O -0.708920 1.781998 29 O -0.705055 1.513120 30 O -0.692214 2.453490 31 O -0.670579 1.838344 32 O -0.658955 1.395540 33 O -0.639720 1.608241 34 O -0.623501 1.481964 35 O -0.613534 1.321565 36 O -0.594784 1.501357 37 O -0.579940 1.705945 38 O -0.571162 1.711898 39 O -0.564499 1.271610 40 O -0.541735 1.186882 41 O -0.524691 1.317636 42 O -0.499478 1.816050 43 O -0.492425 2.311407 44 O -0.480731 2.401544 45 O -0.478019 2.429604 46 O -0.430751 1.900592 47 O -0.423036 2.179954 48 V -0.328175 1.447539 49 V -0.237043 2.702116 50 V -0.217078 1.497588 51 V -0.156749 1.646701 52 V -0.148811 0.668360 53 V -0.132581 0.702753 54 V -0.124973 1.556874 55 V -0.111994 0.739012 56 V -0.099942 0.510454 57 V -0.093237 0.452431 58 V -0.088121 0.597752 59 V -0.081236 0.553499 60 V -0.068499 0.721043 61 V -0.058769 0.651206 62 V -0.057496 0.811013 63 V -0.055399 0.487549 64 V -0.048037 0.471243 65 V -0.035676 0.589596 66 V -0.035064 0.522546 67 V -0.030122 0.352508 68 V -0.022560 0.543210 69 V -0.018184 0.597626 70 V -0.010362 0.668320 71 V -0.006842 0.546569 72 V -0.000398 0.585745 73 V 0.006613 0.522637 74 V 0.009422 0.514307 75 V 0.013778 0.730094 76 V 0.019284 1.053314 77 V 0.020836 0.630080 78 V 0.028643 1.011525 79 V 0.034132 0.904127 80 V 0.037726 0.830041 81 V 0.044736 0.690259 82 V 0.049990 0.659681 83 V 0.054140 0.623830 84 V 0.055346 0.733300 85 V 0.059601 0.801509 86 V 0.061697 1.048695 87 V 0.070668 0.482806 88 V 0.072396 0.979338 89 V 0.078792 0.732679 90 V 0.085527 0.789947 91 V 0.087559 1.070486 92 V 0.091790 1.044186 93 V 0.097820 0.945666 94 V 0.104204 0.670710 95 V 0.107526 0.595638 96 V 0.112586 0.941151 97 V 0.119534 0.737361 98 V 0.122202 1.216695 99 V 0.127612 0.726882 100 V 0.134764 0.866486 101 V 0.135392 0.729340 102 V 0.138282 1.047540 103 V 0.145965 0.927110 104 V 0.151430 1.074823 105 V 0.164383 1.131395 106 V 0.166820 0.871190 107 V 0.170068 1.316840 108 V 0.171037 0.814225 109 V 0.180780 0.906138 110 V 0.189012 0.986939 111 V 0.192150 1.074791 112 V 0.198416 1.053416 113 V 0.205183 1.097798 114 V 0.217235 1.009143 115 V 0.227152 0.884254 116 V 0.230633 1.232224 117 V 0.241848 1.147819 118 V 0.243112 0.838231 119 V 0.244950 1.350869 120 V 0.262538 1.684627 121 V 0.271173 1.495274 122 V 0.280014 1.317463 123 V 0.298109 1.571063 124 V 0.308125 1.522222 125 V 0.312426 1.478575 126 V 0.316176 1.276166 127 V 0.321722 1.157820 128 V 0.331689 1.297172 129 V 0.334522 1.128796 130 V 0.343649 1.501438 131 V 0.346810 1.275363 132 V 0.354963 1.528331 133 V 0.366487 1.338100 134 V 0.385357 1.459377 135 V 0.395545 1.597677 136 V 0.399999 1.578014 137 V 0.405584 1.501209 138 V 0.423627 1.514799 139 V 0.424988 1.575984 140 V 0.427486 1.550780 141 V 0.436659 1.702434 142 V 0.441834 1.472464 143 V 0.456883 1.598515 144 V 0.458825 1.573186 145 V 0.473004 1.872784 146 V 0.487839 1.588256 147 V 0.491353 1.559080 148 V 0.496671 1.724004 149 V 0.502975 1.824247 150 V 0.513686 1.757481 151 V 0.518624 2.095768 152 V 0.525607 1.812359 153 V 0.533724 1.699373 154 V 0.542735 1.560180 155 V 0.549381 1.603084 156 V 0.559791 1.650768 157 V 0.569923 1.701033 158 V 0.581860 1.840842 159 V 0.586154 1.829591 160 V 0.603472 2.009653 161 V 0.613805 1.740298 162 V 0.621035 1.695148 163 V 0.628565 1.646424 164 V 0.639321 1.803735 165 V 0.646419 1.808157 166 V 0.658373 1.821177 167 V 0.663774 1.861394 168 V 0.678190 1.783241 169 V 0.691793 1.894322 170 V 0.697480 1.917250 171 V 0.708123 1.816529 172 V 0.710695 1.672280 173 V 0.721188 1.771164 174 V 0.744047 1.789300 175 V 0.756694 1.714317 176 V 0.777382 1.918821 177 V 0.797269 1.950778 178 V 0.820196 1.902872 179 V 0.847340 1.987467 180 V 0.856453 1.847553 181 V 0.872005 1.884625 182 V 0.874804 1.834583 183 V 0.890748 1.965122 184 V 0.910139 2.020163 185 V 0.913792 1.946066 186 V 0.924273 1.960459 187 V 0.925417 1.879145 188 V 0.941825 2.263364 189 V 0.961032 2.144186 190 V 0.971299 2.016539 191 V 0.975308 1.943619 192 V 0.983824 2.000546 193 V 0.986746 2.379991 194 V 0.990907 2.182663 195 V 1.003426 2.001282 196 V 1.010676 2.198488 197 V 1.016069 2.235228 198 V 1.028066 2.163965 199 V 1.034826 2.349177 200 V 1.050341 2.403806 201 V 1.064347 2.289881 202 V 1.083299 2.173198 203 V 1.094396 2.384833 204 V 1.101810 2.389622 205 V 1.110508 2.358609 206 V 1.124251 2.364232 207 V 1.129000 2.479959 208 V 1.136558 2.582890 209 V 1.154327 2.536063 210 V 1.167780 2.338622 211 V 1.179346 2.316393 212 V 1.191923 2.320947 213 V 1.214469 2.327681 214 V 1.218112 2.528369 215 V 1.228898 2.464459 216 V 1.259339 2.551122 217 V 1.269961 2.802200 218 V 1.296263 2.699567 219 V 1.310547 2.184316 220 V 1.326794 2.516268 221 V 1.335664 2.491198 222 V 1.344199 2.814531 223 V 1.362327 2.688713 224 V 1.385326 2.863453 225 V 1.400037 2.803590 226 V 1.424336 2.769737 227 V 1.446659 2.558130 228 V 1.456629 2.730785 229 V 1.487996 3.549669 230 V 1.490714 3.105989 231 V 1.504730 2.823305 232 V 1.511864 2.715390 233 V 1.538558 2.689228 234 V 1.542802 2.748034 235 V 1.567034 3.487119 236 V 1.579021 3.919075 237 V 1.598196 3.087461 238 V 1.614159 3.133036 239 V 1.643285 3.095002 240 V 1.653342 3.481974 241 V 1.662370 2.691983 242 V 1.687127 2.826721 243 V 1.699354 2.917299 244 V 1.734384 3.485881 245 V 1.744991 2.990623 246 V 1.768216 3.316307 247 V 1.785826 2.953557 248 V 1.793405 3.057997 249 V 1.810862 3.269791 250 V 1.849007 2.996528 251 V 1.874388 3.055375 252 V 1.890242 3.102346 253 V 1.917035 3.308435 254 V 1.936243 3.282431 255 V 1.957971 3.150756 256 V 2.000959 3.330819 257 V 2.024106 3.614408 258 V 2.078600 3.915781 259 V 2.098922 3.767275 260 V 2.112003 3.900435 261 V 2.127281 3.769403 262 V 2.144983 3.565009 263 V 2.151950 3.976344 264 V 2.200621 4.072709 265 V 2.214856 4.158270 266 V 2.247207 3.760365 267 V 2.266140 3.407154 268 V 2.340772 3.608935 269 V 2.359037 3.998712 270 V 2.372000 4.360971 271 V 2.398149 4.118299 272 V 2.407022 4.028026 273 V 2.422729 4.143394 274 V 2.444109 5.131251 275 V 2.453951 4.601419 276 V 2.480481 4.135491 277 V 2.513763 4.162417 278 V 2.521957 4.121320 279 V 2.543630 4.307452 280 V 2.558112 4.148166 281 V 2.573379 4.809800 282 V 2.590225 4.433710 283 V 2.604512 4.654877 284 V 2.629638 4.950976 285 V 2.644397 5.169186 286 V 2.661587 5.307232 287 V 2.676901 5.536394 288 V 2.683982 4.787083 289 V 2.722933 4.969800 290 V 2.764929 5.726190 291 V 2.798496 5.891669 292 V 2.805376 5.653096 293 V 2.844147 5.879012 294 V 2.850165 5.297136 295 V 2.891368 5.553908 296 V 2.966382 5.156660 297 V 2.977215 5.276830 298 V 2.989796 5.144276 299 V 3.000076 5.751655 300 V 3.011022 5.642667 301 V 3.031013 5.398726 302 V 3.061363 5.721572 303 V 3.077105 5.890795 304 V 3.103067 5.333551 305 V 3.113111 5.987388 306 V 3.130276 5.314097 307 V 3.178112 5.589528 308 V 3.186340 5.396852 309 V 3.211111 5.827284 310 V 3.227367 6.127764 311 V 3.242456 5.844125 312 V 3.262161 5.670543 313 V 3.270304 5.472445 314 V 3.288306 5.890104 315 V 3.294636 5.696172 316 V 3.313060 5.867348 317 V 3.323756 5.352081 318 V 3.343604 5.373250 319 V 3.350834 5.955644 320 V 3.367494 6.125547 321 V 3.369612 5.805209 322 V 3.380679 6.212612 323 V 3.394934 5.760486 324 V 3.411295 6.213849 325 V 3.421339 6.327700 326 V 3.438077 5.828717 327 V 3.477821 5.681848 328 V 3.485454 5.766440 329 V 3.528209 6.678138 330 V 3.529234 6.404111 331 V 3.556797 6.090006 332 V 3.561496 6.236807 333 V 3.589149 5.860884 334 V 3.606751 6.151760 335 V 3.612821 6.042971 336 V 3.629658 6.212994 337 V 3.653212 6.377472 338 V 3.681922 6.413055 339 V 3.720619 6.339094 340 V 3.733660 6.324917 341 V 3.767117 6.359018 342 V 3.800480 7.269382 343 V 3.861944 6.691713 344 V 3.910671 6.680282 345 V 3.928984 6.561052 346 V 4.066485 6.251878 347 V 4.084072 7.139694 348 V 4.134918 6.793104 349 V 4.161521 6.963221 350 V 4.232254 7.474968 351 V 4.258602 10.220336 352 V 4.323629 7.416514 353 V 4.379175 8.174822 354 V 4.475218 7.694963 355 V 4.569806 7.645093 356 V 4.669679 7.869556 357 V 4.672690 7.698509 358 V 4.785602 8.220511 359 V 4.829994 8.699159 360 V 4.846420 8.667436 361 V 4.861716 9.058149 362 V 4.879110 11.355157 363 V 4.888393 10.449409 364 V 4.895841 9.319902 365 V 4.947467 9.467110 366 V 4.959347 9.990562 367 V 4.961506 10.631501 368 V 4.979209 8.510866 369 V 5.148624 9.882700 370 V 5.191030 9.705929 371 V 5.238289 10.030769 372 V 5.267344 9.810984 373 V 5.324229 8.855023 374 V 5.508874 8.863502 375 V 5.806541 12.009776 376 V 5.954625 12.236755 377 V 6.174096 12.077609 378 V 6.557502 10.171455 379 V 6.604876 10.204370 380 V 6.640961 10.248017 381 V 6.655200 10.309232 382 V 6.695926 10.233593 383 V 6.755785 10.306125 384 V 6.771260 10.385111 385 V 6.807646 10.426235 386 V 6.858729 10.511778 387 V 6.920158 10.469605 388 V 7.003101 10.593406 389 V 7.093902 10.695037 390 V 7.099301 10.760030 391 V 7.112679 10.935796 392 V 7.156890 10.683733 393 V 23.511299 60.300868 394 V 23.718343 60.332005 395 V 23.767909 60.369363 396 V 23.827744 60.380848 397 V 23.841777 60.378879 398 V 23.850103 60.375921 399 V 23.957574 60.477783 400 V 24.031420 60.508814 401 V 35.372262 89.033847 402 V 35.529052 89.033200 403 V 49.774113 123.695463 404 V 49.849141 123.667636 405 V 49.880351 123.682677 Total kinetic energy from orbitals= 6.428365114779D+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) meta nitration arenium acetanilide 1 Storage needed: 493954 in NPA, 657826 in NBO (********** available) GSVD: LWork= 76671 too small for GESVD, short by 96174 words or 96174 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99926 -10.17289 2 C 1 S Val( 2S) 1.11866 -0.40907 3 C 1 S Ryd( 4S) 0.00034 0.97144 4 C 1 S Ryd( 3S) 0.00010 0.54366 5 C 1 S Ryd( 5S) 0.00000 23.21572 6 C 1 px Val( 2p) 1.06836 -0.24743 7 C 1 px Ryd( 4p) 0.00147 0.54536 8 C 1 px Ryd( 3p) 0.00020 0.39827 9 C 1 px Ryd( 5p) 0.00007 2.50704 10 C 1 py Val( 2p) 1.25358 -0.25113 11 C 1 py Ryd( 4p) 0.00177 0.53423 12 C 1 py Ryd( 3p) 0.00004 0.44721 13 C 1 py Ryd( 5p) 0.00003 2.71252 14 C 1 pz Val( 2p) 1.21842 -0.24823 15 C 1 pz Ryd( 4p) 0.00056 0.48983 16 C 1 pz Ryd( 3p) 0.00006 0.37696 17 C 1 pz Ryd( 5p) 0.00001 2.67084 18 C 1 dxy Ryd( 3d) 0.00056 1.30817 19 C 1 dxy Ryd( 4d) 0.00015 3.00190 20 C 1 dxz Ryd( 3d) 0.00028 1.19875 21 C 1 dxz Ryd( 4d) 0.00017 2.87356 22 C 1 dyz Ryd( 3d) 0.00169 1.31803 23 C 1 dyz Ryd( 4d) 0.00005 3.00870 24 C 1 dx2y2 Ryd( 3d) 0.00225 1.58786 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.11213 26 C 1 dz2 Ryd( 3d) 0.00177 1.44567 27 C 1 dz2 Ryd( 4d) 0.00005 3.09848 28 C 2 S Cor( 1S) 1.99944 -10.32188 29 C 2 S Val( 2S) 0.79763 -0.29800 30 C 2 S Ryd( 3S) 0.00417 0.59911 31 C 2 S Ryd( 4S) 0.00012 2.67408 32 C 2 S Ryd( 5S) 0.00004 20.47141 33 C 2 px Val( 2p) 0.94287 -0.21081 34 C 2 px Ryd( 4p) 0.00795 1.26922 35 C 2 px Ryd( 3p) 0.00029 0.42236 36 C 2 px Ryd( 5p) 0.00016 2.26630 37 C 2 py Val( 2p) 0.75591 -0.18109 38 C 2 py Ryd( 4p) 0.01038 0.85579 39 C 2 py Ryd( 3p) 0.00033 0.30931 40 C 2 py Ryd( 5p) 0.00015 2.45792 41 C 2 pz Val( 2p) 0.75392 -0.24820 42 C 2 pz Ryd( 4p) 0.00445 0.69536 43 C 2 pz Ryd( 3p) 0.00039 0.26291 44 C 2 pz Ryd( 5p) 0.00023 2.40493 45 C 2 dxy Ryd( 4d) 0.00144 3.02553 46 C 2 dxy Ryd( 3d) 0.00005 2.83429 47 C 2 dxz Ryd( 4d) 0.00104 2.65043 48 C 2 dxz Ryd( 3d) 0.00006 2.50601 49 C 2 dyz Ryd( 4d) 0.00092 2.88914 50 C 2 dyz Ryd( 3d) 0.00007 2.57276 51 C 2 dx2y2 Ryd( 4d) 0.00155 3.12984 52 C 2 dx2y2 Ryd( 3d) 0.00005 3.02220 53 C 2 dz2 Ryd( 4d) 0.00101 2.68140 54 C 2 dz2 Ryd( 3d) 0.00008 2.50072 55 N 3 S Cor( 1S) 1.99926 -14.35683 56 N 3 S Val( 2S) 1.25607 -0.71654 57 N 3 S Ryd( 4S) 0.00098 1.47566 58 N 3 S Ryd( 3S) 0.00006 0.87357 59 N 3 S Ryd( 5S) 0.00000 35.10318 60 N 3 px Val( 2p) 1.30000 -0.42288 61 N 3 px Ryd( 4p) 0.00289 0.74170 62 N 3 px Ryd( 3p) 0.00084 0.66895 63 N 3 px Ryd( 5p) 0.00008 4.31774 64 N 3 py Val( 2p) 1.42369 -0.42899 65 N 3 py Ryd( 4p) 0.00388 0.85977 66 N 3 py Ryd( 3p) 0.00057 0.49608 67 N 3 py Ryd( 5p) 0.00004 4.28548 68 N 3 pz Val( 2p) 1.62961 -0.43796 69 N 3 pz Ryd( 3p) 0.00319 0.37058 70 N 3 pz Ryd( 4p) 0.00055 0.39804 71 N 3 pz Ryd( 5p) 0.00001 3.81165 72 N 3 dxy Ryd( 3d) 0.00145 1.65570 73 N 3 dxy Ryd( 4d) 0.00023 4.93864 74 N 3 dxz Ryd( 3d) 0.00071 1.32159 75 N 3 dxz Ryd( 4d) 0.00012 4.71782 76 N 3 dyz Ryd( 3d) 0.00119 1.28158 77 N 3 dyz Ryd( 4d) 0.00005 4.66978 78 N 3 dx2y2 Ryd( 3d) 0.00127 1.61756 79 N 3 dx2y2 Ryd( 4d) 0.00010 4.86432 80 N 3 dz2 Ryd( 3d) 0.00150 1.30006 81 N 3 dz2 Ryd( 4d) 0.00004 4.68945 82 C 4 S Cor( 1S) 1.99898 -10.29453 83 C 4 S Val( 2S) 0.83879 -0.34320 84 C 4 S Ryd( 3S) 0.00086 1.02856 85 C 4 S Ryd( 4S) 0.00011 1.78001 86 C 4 S Ryd( 5S) 0.00002 19.64478 87 C 4 px Val( 2p) 0.93292 -0.25546 88 C 4 px Ryd( 4p) 0.00584 0.90499 89 C 4 px Ryd( 3p) 0.00012 0.52170 90 C 4 px Ryd( 5p) 0.00013 3.13135 91 C 4 py Val( 2p) 1.09730 -0.29230 92 C 4 py Ryd( 4p) 0.00585 1.07210 93 C 4 py Ryd( 3p) 0.00015 0.50349 94 C 4 py Ryd( 5p) 0.00020 2.98114 95 C 4 pz Val( 2p) 0.99130 -0.32480 96 C 4 pz Ryd( 4p) 0.00148 0.43317 97 C 4 pz Ryd( 3p) 0.00038 0.36197 98 C 4 pz Ryd( 5p) 0.00002 2.57968 99 C 4 dxy Ryd( 3d) 0.00067 2.30041 100 C 4 dxy Ryd( 4d) 0.00082 3.40794 101 C 4 dxz Ryd( 3d) 0.00132 1.72148 102 C 4 dxz Ryd( 4d) 0.00022 2.65597 103 C 4 dyz Ryd( 3d) 0.00027 1.66727 104 C 4 dyz Ryd( 4d) 0.00014 2.58223 105 C 4 dx2y2 Ryd( 3d) 0.00083 2.16067 106 C 4 dx2y2 Ryd( 4d) 0.00082 3.29111 107 C 4 dz2 Ryd( 3d) 0.00090 1.99572 108 C 4 dz2 Ryd( 4d) 0.00023 2.80866 109 C 5 S Cor( 1S) 1.99911 -10.28083 110 C 5 S Val( 2S) 0.97830 -0.41702 111 C 5 S Ryd( 4S) 0.00089 0.97405 112 C 5 S Ryd( 3S) 0.00010 0.89428 113 C 5 S Ryd( 5S) 0.00002 21.35873 114 C 5 px Val( 2p) 1.09869 -0.27641 115 C 5 px Ryd( 4p) 0.00470 0.81823 116 C 5 px Ryd( 3p) 0.00024 0.38968 117 C 5 px Ryd( 5p) 0.00010 3.15883 118 C 5 py Val( 2p) 1.09863 -0.27031 119 C 5 py Ryd( 4p) 0.00451 0.78215 120 C 5 py Ryd( 3p) 0.00030 0.40299 121 C 5 py Ryd( 5p) 0.00009 3.29363 122 C 5 pz Val( 2p) 0.79368 -0.32855 123 C 5 pz Ryd( 4p) 0.00048 0.38466 124 C 5 pz Ryd( 3p) 0.00016 0.31835 125 C 5 pz Ryd( 5p) 0.00003 2.45938 126 C 5 dxy Ryd( 3d) 0.00104 1.94151 127 C 5 dxy Ryd( 4d) 0.00071 3.46902 128 C 5 dxz Ryd( 3d) 0.00062 1.12518 129 C 5 dxz Ryd( 4d) 0.00010 2.95388 130 C 5 dyz Ryd( 3d) 0.00067 1.08928 131 C 5 dyz Ryd( 4d) 0.00007 2.93618 132 C 5 dx2y2 Ryd( 3d) 0.00083 1.69415 133 C 5 dx2y2 Ryd( 4d) 0.00032 3.36800 134 C 5 dz2 Ryd( 3d) 0.00128 1.45837 135 C 5 dz2 Ryd( 4d) 0.00004 3.13751 136 C 6 S Cor( 1S) 1.99913 -10.24504 137 C 6 S Val( 2S) 0.96732 -0.38817 138 C 6 S Ryd( 3S) 0.00142 1.08769 139 C 6 S Ryd( 4S) 0.00009 1.57818 140 C 6 S Ryd( 5S) 0.00001 20.19795 141 C 6 px Val( 2p) 1.06321 -0.27008 142 C 6 px Ryd( 4p) 0.00452 0.69026 143 C 6 px Ryd( 3p) 0.00031 0.34981 144 C 6 px Ryd( 5p) 0.00015 3.08630 145 C 6 py Val( 2p) 1.19839 -0.27901 146 C 6 py Ryd( 4p) 0.00719 0.95293 147 C 6 py Ryd( 3p) 0.00023 0.24628 148 C 6 py Ryd( 5p) 0.00007 3.20155 149 C 6 pz Val( 2p) 0.97819 -0.31693 150 C 6 pz Ryd( 4p) 0.00059 0.37406 151 C 6 pz Ryd( 3p) 0.00014 0.24583 152 C 6 pz Ryd( 5p) 0.00005 2.51696 153 C 6 dxy Ryd( 3d) 0.00083 1.92863 154 C 6 dxy Ryd( 4d) 0.00049 3.32253 155 C 6 dxz Ryd( 3d) 0.00040 1.33644 156 C 6 dxz Ryd( 4d) 0.00009 2.90074 157 C 6 dyz Ryd( 3d) 0.00077 1.18694 158 C 6 dyz Ryd( 4d) 0.00006 2.81043 159 C 6 dx2y2 Ryd( 3d) 0.00081 1.89923 160 C 6 dx2y2 Ryd( 4d) 0.00062 3.34698 161 C 6 dz2 Ryd( 3d) 0.00121 1.54910 162 C 6 dz2 Ryd( 4d) 0.00007 3.04784 163 C 7 S Cor( 1S) 1.99911 -10.26686 164 C 7 S Val( 2S) 0.97975 -0.41000 165 C 7 S Ryd( 3S) 0.00139 0.78762 166 C 7 S Ryd( 4S) 0.00016 1.28805 167 C 7 S Ryd( 5S) 0.00001 21.33032 168 C 7 px Val( 2p) 1.18071 -0.27650 169 C 7 px Ryd( 4p) 0.00545 0.86737 170 C 7 px Ryd( 3p) 0.00032 0.29499 171 C 7 px Ryd( 5p) 0.00007 3.27030 172 C 7 py Val( 2p) 1.01078 -0.25912 173 C 7 py Ryd( 4p) 0.00444 0.64551 174 C 7 py Ryd( 3p) 0.00055 0.40795 175 C 7 py Ryd( 5p) 0.00016 3.22540 176 C 7 pz Val( 2p) 0.81534 -0.31986 177 C 7 pz Ryd( 4p) 0.00207 0.36103 178 C 7 pz Ryd( 3p) 0.00028 0.30713 179 C 7 pz Ryd( 5p) 0.00004 2.60161 180 C 7 dxy Ryd( 3d) 0.00110 1.81114 181 C 7 dxy Ryd( 4d) 0.00027 3.39941 182 C 7 dxz Ryd( 3d) 0.00083 1.12932 183 C 7 dxz Ryd( 4d) 0.00005 2.91688 184 C 7 dyz Ryd( 3d) 0.00022 1.28386 185 C 7 dyz Ryd( 4d) 0.00017 3.04549 186 C 7 dx2y2 Ryd( 3d) 0.00075 1.72374 187 C 7 dx2y2 Ryd( 4d) 0.00067 3.40745 188 C 7 dz2 Ryd( 3d) 0.00138 1.44014 189 C 7 dz2 Ryd( 4d) 0.00010 3.09771 190 C 8 S Cor( 1S) 1.99891 -10.30737 191 C 8 S Val( 2S) 0.99851 -0.45977 192 C 8 S Ryd( 3S) 0.00221 0.99328 193 C 8 S Ryd( 4S) 0.00023 1.64879 194 C 8 S Ryd( 5S) 0.00001 21.63871 195 C 8 px Val( 2p) 1.01740 -0.32546 196 C 8 px Ryd( 4p) 0.00662 0.66685 197 C 8 px Ryd( 3p) 0.00030 0.58722 198 C 8 px Ryd( 5p) 0.00015 2.87874 199 C 8 py Val( 2p) 1.01113 -0.32560 200 C 8 py Ryd( 4p) 0.00611 0.64472 201 C 8 py Ryd( 3p) 0.00029 0.60832 202 C 8 py Ryd( 5p) 0.00012 2.80949 203 C 8 pz Val( 2p) 1.16625 -0.35151 204 C 8 pz Ryd( 4p) 0.00095 0.49756 205 C 8 pz Ryd( 3p) 0.00027 0.44765 206 C 8 pz Ryd( 5p) 0.00007 2.67601 207 C 8 dxy Ryd( 3d) 0.00122 1.62824 208 C 8 dxy Ryd( 4d) 0.00061 3.23952 209 C 8 dxz Ryd( 3d) 0.00097 1.28331 210 C 8 dxz Ryd( 4d) 0.00011 3.05621 211 C 8 dyz Ryd( 3d) 0.00088 1.23424 212 C 8 dyz Ryd( 4d) 0.00015 3.05755 213 C 8 dx2y2 Ryd( 3d) 0.00105 1.59833 214 C 8 dx2y2 Ryd( 4d) 0.00037 3.41448 215 C 8 dz2 Ryd( 3d) 0.00199 1.50870 216 C 8 dz2 Ryd( 4d) 0.00009 3.34001 217 C 9 S Cor( 1S) 1.99902 -10.26572 218 C 9 S Val( 2S) 0.97764 -0.40824 219 C 9 S Ryd( 3S) 0.00139 0.82033 220 C 9 S Ryd( 4S) 0.00018 1.13271 221 C 9 S Ryd( 5S) 0.00002 21.69762 222 C 9 px Val( 2p) 1.00676 -0.26071 223 C 9 px Ryd( 4p) 0.00432 0.83969 224 C 9 px Ryd( 3p) 0.00027 0.55157 225 C 9 px Ryd( 5p) 0.00013 3.33229 226 C 9 py Val( 2p) 1.20148 -0.27542 227 C 9 py Ryd( 4p) 0.00494 0.82415 228 C 9 py Ryd( 3p) 0.00044 0.37672 229 C 9 py Ryd( 5p) 0.00010 3.47284 230 C 9 pz Val( 2p) 0.80115 -0.31622 231 C 9 pz Ryd( 4p) 0.00239 0.37576 232 C 9 pz Ryd( 3p) 0.00055 0.36168 233 C 9 pz Ryd( 5p) 0.00006 2.74237 234 C 9 dxy Ryd( 3d) 0.00140 1.79498 235 C 9 dxy Ryd( 4d) 0.00037 3.50201 236 C 9 dxz Ryd( 3d) 0.00042 1.22343 237 C 9 dxz Ryd( 4d) 0.00017 3.18244 238 C 9 dyz Ryd( 3d) 0.00106 1.01823 239 C 9 dyz Ryd( 4d) 0.00007 3.02068 240 C 9 dx2y2 Ryd( 3d) 0.00092 1.65106 241 C 9 dx2y2 Ryd( 4d) 0.00041 3.51835 242 C 9 dz2 Ryd( 3d) 0.00153 1.37266 243 C 9 dz2 Ryd( 4d) 0.00008 3.24509 244 H 10 S Val( 1S) 0.70417 -0.09928 245 H 10 S Ryd( 2S) 0.00175 1.15638 246 H 10 S Ryd( 3S) 0.00017 1.46481 247 H 10 px Ryd( 2p) 0.00013 2.44496 248 H 10 py Ryd( 2p) 0.00037 2.74247 249 H 10 pz Ryd( 2p) 0.00015 1.88803 250 N 11 S Cor( 1S) 1.99957 -14.59300 251 N 11 S Val( 2S) 1.08802 -0.70652 252 N 11 S Ryd( 4S) 0.00650 0.96808 253 N 11 S Ryd( 3S) 0.00039 0.89044 254 N 11 S Ryd( 5S) 0.00001 34.82028 255 N 11 px Val( 2p) 1.07121 -0.44984 256 N 11 px Ryd( 4p) 0.01571 0.80725 257 N 11 px Ryd( 3p) 0.00073 0.49058 258 N 11 px Ryd( 5p) 0.00003 4.20062 259 N 11 py Val( 2p) 1.09709 -0.45837 260 N 11 py Ryd( 4p) 0.01313 0.77139 261 N 11 py Ryd( 3p) 0.00085 0.47405 262 N 11 py Ryd( 5p) 0.00003 4.07092 263 N 11 pz Val( 2p) 1.15473 -0.49127 264 N 11 pz Ryd( 4p) 0.00378 0.57375 265 N 11 pz Ryd( 3p) 0.00055 0.41258 266 N 11 pz Ryd( 5p) 0.00004 3.60118 267 N 11 dxy Ryd( 3d) 0.00417 2.24181 268 N 11 dxy Ryd( 4d) 0.00006 4.66883 269 N 11 dxz Ryd( 3d) 0.00311 1.79307 270 N 11 dxz Ryd( 4d) 0.00003 4.34522 271 N 11 dyz Ryd( 3d) 0.00203 1.78127 272 N 11 dyz Ryd( 4d) 0.00007 4.35885 273 N 11 dx2y2 Ryd( 3d) 0.00433 2.24606 274 N 11 dx2y2 Ryd( 4d) 0.00012 4.61124 275 N 11 dz2 Ryd( 3d) 0.00134 1.78395 276 N 11 dz2 Ryd( 4d) 0.00011 4.37743 277 O 12 S Cor( 1S) 1.99978 -19.11674 278 O 12 S Val( 2S) 1.74095 -1.07662 279 O 12 S Ryd( 3S) 0.00167 1.14768 280 O 12 S Ryd( 4S) 0.00020 1.78382 281 O 12 S Ryd( 5S) 0.00000 49.22012 282 O 12 px Val( 2p) 1.31251 -0.43928 283 O 12 px Ryd( 3p) 0.00110 0.62819 284 O 12 px Ryd( 4p) 0.00011 0.65388 285 O 12 px Ryd( 5p) 0.00008 5.16237 286 O 12 py Val( 2p) 1.75253 -0.46372 287 O 12 py Ryd( 3p) 0.00301 0.61887 288 O 12 py Ryd( 4p) 0.00017 0.91544 289 O 12 py Ryd( 5p) 0.00002 4.85430 290 O 12 pz Val( 2p) 1.47484 -0.45504 291 O 12 pz Ryd( 3p) 0.00184 0.51153 292 O 12 pz Ryd( 4p) 0.00015 0.76685 293 O 12 pz Ryd( 5p) 0.00000 4.72578 294 O 12 dxy Ryd( 3d) 0.00473 1.87703 295 O 12 dxy Ryd( 4d) 0.00005 6.82938 296 O 12 dxz Ryd( 3d) 0.00451 1.70981 297 O 12 dxz Ryd( 4d) 0.00004 6.71371 298 O 12 dyz Ryd( 3d) 0.00018 1.47845 299 O 12 dyz Ryd( 4d) 0.00000 6.51777 300 O 12 dx2y2 Ryd( 3d) 0.00392 1.93025 301 O 12 dx2y2 Ryd( 4d) 0.00003 6.82025 302 O 12 dz2 Ryd( 3d) 0.00142 1.63702 303 O 12 dz2 Ryd( 4d) 0.00001 6.61726 304 O 13 S Cor( 1S) 1.99978 -19.11725 305 O 13 S Val( 2S) 1.73969 -1.07671 306 O 13 S Ryd( 3S) 0.00185 1.15111 307 O 13 S Ryd( 4S) 0.00017 1.79032 308 O 13 S Ryd( 5S) 0.00000 49.15615 309 O 13 px Val( 2p) 1.75186 -0.46320 310 O 13 px Ryd( 3p) 0.00324 0.63893 311 O 13 px Ryd( 4p) 0.00020 0.96653 312 O 13 px Ryd( 5p) 0.00003 4.91682 313 O 13 py Val( 2p) 1.35488 -0.44279 314 O 13 py Ryd( 3p) 0.00113 0.62153 315 O 13 py Ryd( 4p) 0.00011 0.66397 316 O 13 py Ryd( 5p) 0.00008 5.10960 317 O 13 pz Val( 2p) 1.42412 -0.45279 318 O 13 pz Ryd( 3p) 0.00161 0.51127 319 O 13 pz Ryd( 4p) 0.00016 0.73517 320 O 13 pz Ryd( 5p) 0.00001 4.76853 321 O 13 dxy Ryd( 3d) 0.00439 1.88944 322 O 13 dxy Ryd( 4d) 0.00004 6.81134 323 O 13 dxz Ryd( 3d) 0.00084 1.52568 324 O 13 dxz Ryd( 4d) 0.00001 6.54494 325 O 13 dyz Ryd( 3d) 0.00397 1.74935 326 O 13 dyz Ryd( 4d) 0.00003 6.71503 327 O 13 dx2y2 Ryd( 3d) 0.00363 1.84883 328 O 13 dx2y2 Ryd( 4d) 0.00003 6.79552 329 O 13 dz2 Ryd( 3d) 0.00202 1.62415 330 O 13 dz2 Ryd( 4d) 0.00002 6.62224 331 H 14 S Val( 1S) 0.64626 -0.18043 332 H 14 S Ryd( 2S) 0.00099 0.74652 333 H 14 S Ryd( 3S) 0.00006 1.79519 334 H 14 px Ryd( 2p) 0.00017 2.06201 335 H 14 py Ryd( 2p) 0.00017 2.08937 336 H 14 pz Ryd( 2p) 0.00037 2.64160 337 H 15 S Val( 1S) 0.73561 -0.12377 338 H 15 S Ryd( 2S) 0.00085 1.13801 339 H 15 S Ryd( 3S) 0.00014 1.47511 340 H 15 px Ryd( 2p) 0.00041 2.67918 341 H 15 py Ryd( 2p) 0.00006 2.37701 342 H 15 pz Ryd( 2p) 0.00017 1.82918 343 H 16 S Val( 1S) 0.74326 -0.12618 344 H 16 S Ryd( 2S) 0.00044 1.02775 345 H 16 S Ryd( 3S) 0.00016 1.67406 346 H 16 px Ryd( 2p) 0.00008 2.39547 347 H 16 py Ryd( 2p) 0.00036 2.68694 348 H 16 pz Ryd( 2p) 0.00019 1.76876 349 H 17 S Val( 1S) 0.76410 -0.15447 350 H 17 S Ryd( 2S) 0.00045 1.30420 351 H 17 S Ryd( 3S) 0.00012 1.39140 352 H 17 px Ryd( 2p) 0.00018 2.50188 353 H 17 py Ryd( 2p) 0.00027 2.57181 354 H 17 pz Ryd( 2p) 0.00016 1.77923 355 H 18 S Val( 1S) 0.58724 -0.09294 356 H 18 S Ryd( 3S) 0.00047 1.68436 357 H 18 S Ryd( 2S) 0.00007 1.29669 358 H 18 px Ryd( 2p) 0.00022 2.38437 359 H 18 py Ryd( 2p) 0.00035 2.56451 360 H 18 pz Ryd( 2p) 0.00063 1.91498 361 O 19 S Cor( 1S) 1.99974 -18.99064 362 O 19 S Val( 2S) 1.69533 -1.04077 363 O 19 S Ryd( 4S) 0.00047 1.51211 364 O 19 S Ryd( 3S) 0.00012 1.24039 365 O 19 S Ryd( 5S) 0.00000 49.31131 366 O 19 px Val( 2p) 1.77170 -0.42086 367 O 19 px Ryd( 3p) 0.00258 0.72568 368 O 19 px Ryd( 4p) 0.00022 1.00431 369 O 19 px Ryd( 5p) 0.00002 5.13741 370 O 19 py Val( 2p) 1.60264 -0.43255 371 O 19 py Ryd( 3p) 0.00081 0.57752 372 O 19 py Ryd( 4p) 0.00010 0.90781 373 O 19 py Ryd( 5p) 0.00006 5.23278 374 O 19 pz Val( 2p) 1.47091 -0.41163 375 O 19 pz Ryd( 3p) 0.00087 0.50481 376 O 19 pz Ryd( 4p) 0.00014 0.79312 377 O 19 pz Ryd( 5p) 0.00003 4.99462 378 O 19 dxy Ryd( 3d) 0.00520 1.69318 379 O 19 dxy Ryd( 4d) 0.00003 6.79478 380 O 19 dxz Ryd( 3d) 0.00250 1.51529 381 O 19 dxz Ryd( 4d) 0.00003 6.70339 382 O 19 dyz Ryd( 3d) 0.00564 1.69025 383 O 19 dyz Ryd( 4d) 0.00002 6.79095 384 O 19 dx2y2 Ryd( 3d) 0.00461 1.65282 385 O 19 dx2y2 Ryd( 4d) 0.00005 6.80224 386 O 19 dz2 Ryd( 3d) 0.00343 1.47954 387 O 19 dz2 Ryd( 4d) 0.00002 6.70477 388 H 20 S Val( 1S) 0.74344 -0.07868 389 H 20 S Ryd( 2S) 0.00059 0.83402 390 H 20 S Ryd( 3S) 0.00009 1.69724 391 H 20 px Ryd( 2p) 0.00013 2.07736 392 H 20 py Ryd( 2p) 0.00022 2.48979 393 H 20 pz Ryd( 2p) 0.00014 1.83729 394 H 21 S Val( 1S) 0.75905 -0.10779 395 H 21 S Ryd( 2S) 0.00055 0.57726 396 H 21 S Ryd( 3S) 0.00013 1.91450 397 H 21 px Ryd( 2p) 0.00013 2.00993 398 H 21 py Ryd( 2p) 0.00017 2.25145 399 H 21 pz Ryd( 2p) 0.00014 2.04907 400 H 22 S Val( 1S) 0.76436 -0.10765 401 H 22 S Ryd( 2S) 0.00064 0.57935 402 H 22 S Ryd( 3S) 0.00013 1.92875 403 H 22 px Ryd( 2p) 0.00011 1.89933 404 H 22 py Ryd( 2p) 0.00011 1.82871 405 H 22 pz Ryd( 2p) 0.00021 2.60394 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 8 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 11 Population inversion found on atom H 18 Population inversion found on atom O 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66996 1.99926 4.65901 0.01169 6.66996 C 2 0.71529 1.99944 3.25033 0.03494 5.28471 N 3 -0.62836 1.99926 5.60937 0.01973 7.62836 C 4 0.11931 1.99898 3.86032 0.02140 5.88069 C 5 0.01429 1.99911 3.96931 0.01729 5.98571 C 6 -0.22635 1.99913 4.20711 0.02011 6.22635 C 7 -0.00616 1.99911 3.98657 0.02048 6.00616 C 8 -0.21697 1.99891 4.19329 0.02477 6.21697 C 9 -0.00725 1.99902 3.98703 0.02120 6.00725 H 10 0.29325 0.00000 0.70417 0.00257 0.70675 N 11 0.53225 1.99957 4.41105 0.05713 6.46775 O 12 -0.30386 1.99978 6.28083 0.02325 8.30386 O 13 -0.29388 1.99978 6.27055 0.02356 8.29388 H 14 0.35198 0.00000 0.64626 0.00177 0.64802 H 15 0.26276 0.00000 0.73561 0.00163 0.73724 H 16 0.25552 0.00000 0.74326 0.00123 0.74448 H 17 0.23473 0.00000 0.76410 0.00118 0.76527 H 18 0.41102 0.00000 0.58724 0.00174 0.58898 O 19 -0.56726 1.99974 6.54059 0.02693 8.56726 H 20 0.25540 0.00000 0.74344 0.00117 0.74460 H 21 0.23982 0.00000 0.75905 0.00113 0.76018 H 22 0.23443 0.00000 0.76436 0.00120 0.76557 ======================================================================= * Total * 1.00000 25.99108 67.67285 0.33607 94.00000 Natural Population -------------------------------------------------------- Core 25.99108 ( 99.9657% of 26) Valence 67.67285 ( 99.5189% of 68) Natural Minimal Basis 93.66393 ( 99.6425% of 94) Natural Rydberg Basis 0.33607 ( 0.3575% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.80)2p( 2.45)4p( 0.02)4d( 0.01) N 3 [core]2S( 1.26)2p( 4.35)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.84)2p( 3.02)4p( 0.01) C 5 [core]2S( 0.98)2p( 2.99)4p( 0.01) C 6 [core]2S( 0.97)2p( 3.24)4p( 0.01) C 7 [core]2S( 0.98)2p( 3.01)4p( 0.01) C 8 [core]2S( 1.00)2p( 3.19)3d( 0.01)4p( 0.01) C 9 [core]2S( 0.98)2p( 3.01)3d( 0.01)4p( 0.01) H 10 1S( 0.70) N 11 [core]2S( 1.09)2p( 3.32)4S( 0.01)3d( 0.01)4p( 0.03) O 12 [core]2S( 1.74)2p( 4.54)3p( 0.01)3d( 0.01) O 13 [core]2S( 1.74)2p( 4.53)3p( 0.01)3d( 0.01) H 14 1S( 0.65) H 15 1S( 0.74) H 16 1S( 0.74) H 17 1S( 0.76) H 18 1S( 0.59) O 19 [core]2S( 1.70)2p( 4.85)3d( 0.02) H 20 1S( 0.74) H 21 1S( 0.76) H 22 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 88.50344 5.49656 13 25 0 9 12 9 0.77 2(2) 1.90 88.50344 5.49656 13 25 0 9 12 9 0.77 3(1) 1.80 89.91927 4.08073 13 26 0 8 3 6 0.58 4(2) 1.80 89.91927 4.08073 13 26 0 8 3 6 0.58 5(1) 1.70 89.91927 4.08073 13 26 0 8 3 6 0.58 6(2) 1.70 89.91927 4.08073 13 26 0 8 3 6 0.58 7(1) 1.60 90.60945 3.39055 13 25 0 9 2 6 0.57 8(2) 1.60 90.61056 3.38944 13 25 0 9 2 6 0.58 9(3) 1.60 90.60945 3.39055 13 25 0 9 2 6 0.57 10(4) 1.60 90.61056 3.38944 13 25 0 9 2 6 0.58 11(5) 1.60 90.60945 3.39055 13 25 0 9 2 6 0.57 12(6) 1.60 90.61056 3.38944 13 25 0 9 2 6 0.58 13(7) 1.60 90.60945 3.39055 13 25 0 9 2 6 0.57 14(8) 1.60 90.61056 3.38944 13 25 0 9 2 6 0.58 15(9) 1.60 90.60945 3.39055 13 25 0 9 2 6 0.57 16(1) 1.50 91.18857 2.81143 13 26 0 8 1 6 0.58 17(2) 1.50 91.18745 2.81255 13 26 0 8 1 6 0.57 18(3) 1.50 91.18857 2.81143 13 26 0 8 1 6 0.58 19(4) 1.50 91.18745 2.81255 13 26 0 8 1 6 0.57 20(5) 1.50 91.18857 2.81143 13 26 0 8 1 6 0.58 21(6) 1.50 91.18745 2.81255 13 26 0 8 1 6 0.57 22(7) 1.50 91.18857 2.81143 13 26 0 8 1 6 0.58 23(8) 1.50 91.18745 2.81255 13 26 0 8 1 6 0.57 24(9) 1.50 91.18857 2.81143 13 26 0 8 1 6 0.58 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 8 -------------------------------------------------------- Core 25.99109 ( 99.966% of 26) Valence Lewis 65.19748 ( 95.879% of 68) ================== ============================ Total Lewis 91.18857 ( 97.009% of 94) ----------------------------------------------------- Valence non-Lewis 2.60430 ( 2.771% of 94) Rydberg non-Lewis 0.20713 ( 0.220% of 94) ================== ============================ Total non-Lewis 2.81143 ( 2.991% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98285) BD ( 1) C 1 - C 2 ( 49.17%) 0.7012* C 1 s( 27.03%)p 2.69( 72.79%)d 0.01( 0.18%) 0.0003 0.5197 0.0105 -0.0038 0.0004 0.8423 -0.0140 -0.0099 -0.0003 -0.0265 0.0029 -0.0004 -0.0008 0.1320 -0.0042 -0.0015 -0.0001 0.0011 -0.0013 0.0102 0.0006 0.0017 -0.0012 0.0369 -0.0010 -0.0194 -0.0001 ( 50.83%) 0.7130* C 2 s( 38.51%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6201 0.0237 0.0009 0.0018 -0.7747 -0.0172 0.0080 0.0030 0.0124 0.0148 -0.0042 0.0019 -0.1165 -0.0083 0.0033 0.0000 -0.0046 -0.0004 0.0055 -0.0005 0.0043 0.0005 0.0142 -0.0045 -0.0038 0.0020 2. (1.98393) BD ( 1) C 1 - H 20 ( 62.61%) 0.7912* C 1 s( 25.07%)p 2.99( 74.85%)d 0.00( 0.08%) -0.0001 0.5007 -0.0019 0.0040 0.0005 -0.3653 0.0096 -0.0051 0.0013 -0.7548 -0.0121 -0.0032 0.0001 0.2120 0.0058 -0.0004 -0.0000 0.0104 0.0056 -0.0025 -0.0021 -0.0140 -0.0015 -0.0157 -0.0050 -0.0133 -0.0009 ( 37.39%) 0.6115* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0002 0.0004 0.0058 0.0139 -0.0043 3. (1.96696) BD ( 1) C 1 - H 21 ( 61.55%) 0.7846* C 1 s( 23.77%)p 3.20( 76.10%)d 0.01( 0.12%) -0.0001 0.4876 -0.0030 0.0007 -0.0004 -0.3561 0.0166 -0.0035 0.0011 0.6316 0.0095 0.0005 0.0006 0.4846 0.0029 0.0005 0.0013 -0.0099 -0.0043 -0.0020 -0.0069 0.0285 0.0005 -0.0158 0.0001 -0.0016 0.0012 ( 38.45%) 0.6201* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0001 0.0067 -0.0100 -0.0083 4. (1.97222) BD ( 1) C 1 - H 22 ( 61.38%) 0.7835* C 1 s( 24.10%)p 3.14( 75.77%)d 0.01( 0.12%) 0.0001 -0.4909 0.0026 0.0009 0.0005 0.1655 -0.0173 0.0046 -0.0014 -0.1704 -0.0078 0.0012 0.0004 0.8372 0.0032 0.0004 0.0010 0.0023 -0.0005 0.0034 -0.0064 0.0162 -0.0015 -0.0018 0.0020 -0.0296 -0.0040 ( 38.62%) 0.6214* H 22 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0000 -0.0039 0.0018 -0.0140 5. (1.98700) BD ( 1) C 2 - N 3 ( 35.57%) 0.5964* C 2 s( 28.68%)p 2.48( 71.21%)d 0.00( 0.11%) 0.0001 0.5355 -0.0030 0.0027 -0.0011 0.4773 0.0025 -0.0025 -0.0046 0.6436 -0.0222 -0.0000 -0.0042 -0.2633 0.0145 -0.0001 0.0021 0.0240 -0.0043 -0.0118 0.0002 -0.0112 0.0042 -0.0103 0.0015 -0.0088 0.0030 ( 64.43%) 0.8027* N 3 s( 35.49%)p 1.81( 64.38%)d 0.00( 0.13%) -0.0001 0.5958 -0.0005 -0.0002 0.0001 -0.4130 0.0140 0.0033 0.0018 -0.6296 -0.0038 0.0047 0.0007 0.2767 0.0018 -0.0015 -0.0002 0.0188 0.0020 -0.0090 -0.0010 -0.0233 0.0017 -0.0103 -0.0014 -0.0125 0.0011 6. (1.99440) BD ( 1) C 2 - O 19 ( 34.87%) 0.5905* C 2 s( 32.80%)p 2.05( 67.10%)d 0.00( 0.10%) 0.0000 0.5716 -0.0350 -0.0036 -0.0025 0.3877 -0.0141 -0.0038 -0.0012 -0.5955 0.0489 0.0061 -0.0028 0.4034 -0.0269 -0.0030 0.0021 -0.0210 0.0040 0.0135 -0.0027 -0.0172 0.0054 -0.0066 0.0020 -0.0038 0.0027 ( 65.13%) 0.8070* O 19 s( 41.74%)p 1.38( 57.72%)d 0.01( 0.54%) 0.0000 0.6460 -0.0094 -0.0033 -0.0002 -0.3513 0.0090 -0.0005 0.0006 0.5910 -0.0097 0.0021 -0.0014 -0.3228 0.0051 -0.0016 0.0008 -0.0437 -0.0028 0.0251 0.0018 -0.0443 -0.0023 -0.0259 -0.0010 -0.0138 -0.0007 7. (1.98582) BD ( 2) C 2 - O 19 ( 30.56%) 0.5528* C 2 s( 0.05%)p99.99( 99.79%)d 3.57( 0.16%) -0.0000 -0.0213 0.0002 0.0029 0.0005 -0.1396 -0.0033 -0.0012 -0.0028 0.4757 0.0128 0.0078 0.0073 0.8664 0.0253 0.0169 0.0142 0.0143 0.0029 0.0173 0.0039 -0.0147 0.0010 0.0103 -0.0009 0.0281 0.0028 ( 69.44%) 0.8333* O 19 s( 0.02%)p99.99( 99.56%)d16.88( 0.41%) 0.0000 -0.0152 0.0033 0.0010 -0.0000 -0.0979 0.0017 0.0011 0.0003 0.4438 -0.0046 0.0023 -0.0010 0.8882 -0.0104 0.0047 -0.0018 -0.0156 -0.0003 -0.0190 -0.0006 0.0318 0.0001 -0.0199 0.0001 -0.0458 -0.0001 8. (1.98680) BD ( 1) N 3 - C 4 ( 59.87%) 0.7738* N 3 s( 36.43%)p 1.74( 63.46%)d 0.00( 0.11%) -0.0001 0.6035 0.0090 0.0005 0.0004 0.7801 -0.0106 -0.0078 0.0019 0.1104 -0.0119 -0.0026 -0.0000 0.1163 0.0031 -0.0024 0.0000 0.0074 0.0010 0.0140 0.0000 -0.0050 0.0025 0.0224 0.0043 -0.0178 -0.0007 ( 40.13%) 0.6335* C 4 s( 29.46%)p 2.39( 70.47%)d 0.00( 0.08%) -0.0001 0.5426 -0.0134 0.0025 0.0003 -0.8149 0.0216 0.0004 0.0024 -0.1305 -0.0069 0.0015 0.0005 -0.1516 0.0107 -0.0006 0.0010 0.0055 -0.0033 0.0067 -0.0047 -0.0011 -0.0025 0.0167 -0.0134 -0.0144 0.0018 9. (1.98341) BD ( 1) N 3 - H 18 ( 70.86%) 0.8418* N 3 s( 27.18%)p 2.67( 72.72%)d 0.00( 0.10%) 0.0003 -0.5214 0.0043 -0.0005 0.0005 0.4513 -0.0108 0.0033 -0.0008 -0.6571 -0.0000 -0.0027 0.0005 0.3025 -0.0063 0.0036 0.0001 0.0169 0.0056 -0.0069 -0.0017 0.0138 0.0014 0.0093 0.0024 0.0183 -0.0028 ( 29.14%) 0.5398* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0033 0.0003 -0.0142 0.0169 -0.0080 10. (1.97707) BD ( 1) C 4 - C 5 ( 51.33%) 0.7164* C 4 s( 34.21%)p 1.92( 65.72%)d 0.00( 0.07%) -0.0000 0.5849 0.0035 -0.0013 -0.0001 0.2659 0.0304 -0.0046 -0.0003 0.7651 -0.0009 -0.0030 0.0009 0.0097 0.0037 0.0004 0.0002 0.0100 -0.0066 0.0030 0.0033 -0.0026 -0.0020 -0.0144 0.0059 -0.0159 -0.0048 ( 48.67%) 0.6977* C 5 s( 35.32%)p 1.83( 64.56%)d 0.00( 0.12%) 0.0001 0.5943 -0.0036 0.0003 0.0017 -0.3138 0.0282 -0.0017 0.0023 -0.7372 -0.0046 -0.0107 -0.0004 0.0527 0.0070 0.0005 0.0007 0.0120 0.0074 0.0044 -0.0029 -0.0038 0.0008 -0.0178 -0.0067 -0.0239 0.0016 11. (1.97326) BD ( 1) C 4 - C 9 ( 51.60%) 0.7183* C 4 s( 36.09%)p 1.77( 63.85%)d 0.00( 0.05%) 0.0001 0.6008 0.0043 -0.0010 -0.0002 0.4736 0.0164 -0.0037 0.0006 -0.6265 0.0089 0.0030 -0.0023 0.1460 0.0058 -0.0009 0.0002 -0.0138 0.0098 0.0040 0.0014 -0.0043 0.0011 -0.0036 0.0015 -0.0137 -0.0030 ( 48.40%) 0.6957* C 9 s( 35.90%)p 1.78( 63.95%)d 0.00( 0.15%) 0.0000 0.5991 0.0096 0.0003 0.0019 -0.5324 0.0235 0.0035 -0.0000 0.5906 0.0138 -0.0091 0.0029 -0.0799 0.0077 -0.0002 -0.0006 -0.0254 -0.0092 0.0075 -0.0010 -0.0023 -0.0027 -0.0097 -0.0006 -0.0243 0.0007 12. (1.57457) BD ( 2) C 4 - C 9 ( 57.18%) 0.7562* C 4 s( 0.01%)p99.99( 99.93%)d 4.10( 0.05%) 0.0003 -0.0112 0.0020 -0.0008 0.0007 -0.1998 -0.0081 0.0006 -0.0004 0.0658 -0.0054 0.0029 -0.0006 0.9771 0.0122 0.0124 0.0018 0.0022 0.0004 0.0208 0.0049 0.0004 0.0040 -0.0053 -0.0014 0.0049 0.0008 ( 42.82%) 0.6544* C 9 s( 0.19%)p99.99( 99.68%)d 0.66( 0.13%) 0.0001 -0.0440 -0.0003 0.0033 -0.0000 -0.2048 -0.0014 -0.0001 0.0013 -0.0075 -0.0021 0.0019 -0.0002 0.9771 -0.0024 0.0104 0.0033 -0.0055 -0.0001 -0.0029 -0.0074 0.0341 -0.0001 0.0004 0.0011 0.0036 -0.0035 13. (1.98072) BD ( 1) C 5 - C 6 ( 50.30%) 0.7092* C 5 s( 36.35%)p 1.75( 63.55%)d 0.00( 0.09%) -0.0000 0.6028 -0.0152 -0.0005 0.0000 0.7692 -0.0029 0.0093 -0.0005 0.1676 -0.0401 -0.0004 -0.0018 0.1185 0.0037 0.0022 -0.0000 0.0008 0.0052 0.0091 0.0008 -0.0021 0.0022 0.0164 0.0096 -0.0212 0.0016 ( 49.70%) 0.7050* C 6 s( 33.93%)p 1.94( 65.95%)d 0.00( 0.12%) 0.0001 0.5823 -0.0130 -0.0009 0.0001 -0.7846 0.0217 -0.0098 0.0020 -0.1574 -0.0380 -0.0052 -0.0007 -0.1306 0.0078 -0.0014 0.0002 0.0150 0.0027 0.0091 0.0005 -0.0003 0.0021 0.0141 0.0099 -0.0245 0.0035 14. (1.97869) BD ( 1) C 5 - H 17 ( 61.70%) 0.7855* C 5 s( 28.16%)p 2.55( 71.78%)d 0.00( 0.06%) 0.0003 -0.5304 -0.0152 0.0001 0.0016 0.5276 0.0173 -0.0018 -0.0012 -0.6389 -0.0042 0.0052 0.0002 0.1757 0.0041 0.0000 -0.0003 0.0157 0.0106 -0.0071 -0.0006 0.0060 0.0025 0.0004 0.0026 0.0105 0.0011 ( 38.30%) 0.6189* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0003 -0.0129 0.0159 -0.0041 15. (1.98033) BD ( 1) C 6 - C 7 ( 50.26%) 0.7089* C 6 s( 36.09%)p 1.77( 63.79%)d 0.00( 0.11%) 0.0001 0.6006 -0.0144 0.0005 -0.0002 0.5311 -0.0404 0.0038 -0.0008 -0.5689 -0.0148 -0.0104 -0.0003 0.1737 -0.0055 0.0020 0.0003 -0.0169 -0.0109 0.0079 0.0005 -0.0099 -0.0010 -0.0089 -0.0003 -0.0221 0.0025 ( 49.74%) 0.7053* C 7 s( 37.24%)p 1.68( 62.64%)d 0.00( 0.11%) 0.0000 0.6100 -0.0180 0.0003 0.0010 -0.5014 -0.0195 -0.0110 -0.0017 0.5936 -0.0408 0.0031 0.0007 -0.1431 0.0019 -0.0019 -0.0010 -0.0211 -0.0096 0.0074 0.0012 -0.0080 -0.0015 0.0038 -0.0022 -0.0213 0.0021 16. (1.65905) BD ( 2) C 6 - C 7 ( 55.55%) 0.7453* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 -0.0066 0.0003 -0.0001 0.0003 -0.1898 -0.0038 0.0004 -0.0010 0.1136 -0.0022 -0.0006 -0.0001 0.9747 0.0096 -0.0111 0.0047 0.0046 0.0003 -0.0030 0.0033 -0.0237 -0.0012 0.0026 0.0007 0.0048 0.0010 ( 44.45%) 0.6667* C 7 s( 0.04%)p99.99( 99.87%)d 2.35( 0.09%) 0.0001 -0.0196 0.0005 0.0021 -0.0000 -0.1756 0.0007 0.0016 -0.0002 0.1077 0.0026 0.0002 -0.0004 0.9777 0.0111 -0.0120 0.0039 -0.0026 -0.0019 -0.0268 0.0002 0.0065 0.0080 0.0063 -0.0010 -0.0047 -0.0038 17. (1.97572) BD ( 1) C 6 - H 16 ( 62.81%) 0.7925* C 6 s( 29.87%)p 2.35( 70.09%)d 0.00( 0.04%) -0.0004 0.5461 0.0220 0.0002 0.0000 0.2510 0.0045 -0.0018 0.0001 0.7974 0.0196 -0.0056 -0.0013 -0.0403 -0.0011 0.0002 0.0002 0.0077 0.0058 -0.0010 -0.0011 -0.0013 -0.0004 -0.0138 -0.0072 -0.0088 -0.0032 ( 37.19%) 0.6098* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0009 0.0011 -0.0064 -0.0197 0.0010 18. (1.97371) BD ( 1) C 7 - C 8 ( 47.24%) 0.6873* C 7 s( 31.84%)p 2.14( 68.03%)d 0.00( 0.13%) 0.0001 0.5643 -0.0034 -0.0023 0.0001 -0.2541 -0.0259 -0.0069 -0.0008 -0.7822 0.0143 -0.0110 0.0021 0.0520 -0.0109 -0.0001 0.0009 0.0199 0.0032 0.0021 -0.0028 -0.0020 0.0011 -0.0116 -0.0070 -0.0257 0.0035 ( 52.76%) 0.7264* C 8 s( 31.88%)p 2.13( 68.05%)d 0.00( 0.07%) 0.0000 0.5645 0.0137 -0.0038 -0.0004 0.3036 -0.0196 -0.0011 -0.0011 0.7570 -0.0007 -0.0064 -0.0017 -0.1216 0.0000 0.0026 -0.0025 0.0139 0.0049 0.0034 -0.0032 -0.0057 -0.0007 -0.0161 -0.0043 -0.0124 0.0002 19. (1.97629) BD ( 1) C 7 - H 15 ( 63.14%) 0.7946* C 7 s( 30.72%)p 2.25( 69.23%)d 0.00( 0.05%) -0.0003 0.5540 0.0161 0.0018 -0.0009 0.8069 0.0119 -0.0052 -0.0022 0.1465 -0.0013 -0.0032 0.0010 0.1399 0.0053 -0.0019 0.0002 0.0050 0.0034 0.0089 0.0010 0.0001 0.0020 0.0137 0.0095 -0.0083 -0.0026 ( 36.86%) 0.6071* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 0.0004 -0.0212 -0.0038 -0.0036 20. (1.97627) BD ( 1) C 8 - C 9 ( 52.44%) 0.7242* C 8 s( 32.25%)p 2.10( 67.68%)d 0.00( 0.07%) 0.0001 0.5678 0.0137 -0.0020 0.0002 -0.7614 0.0019 0.0066 0.0019 -0.1609 0.0187 0.0001 0.0009 -0.2659 0.0029 0.0040 -0.0024 0.0073 0.0033 0.0124 0.0025 -0.0025 0.0027 0.0169 0.0060 -0.0115 0.0015 ( 47.56%) 0.6896* C 9 s( 32.48%)p 2.07( 67.39%)d 0.00( 0.12%) -0.0000 0.5698 0.0118 -0.0007 0.0001 0.7829 -0.0063 -0.0083 -0.0008 0.1530 0.0291 -0.0059 0.0008 0.1910 -0.0073 -0.0023 0.0020 0.0158 0.0023 0.0130 0.0010 0.0050 0.0005 0.0146 0.0082 -0.0225 0.0022 21. (1.95688) BD ( 1) C 8 - N 11 ( 39.15%) 0.6257* C 8 s( 17.86%)p 4.59( 82.00%)d 0.01( 0.14%) -0.0002 0.4226 0.0007 0.0059 0.0010 0.5694 0.0020 0.0040 -0.0019 -0.6016 -0.0043 -0.0036 0.0025 -0.3657 -0.0015 -0.0018 -0.0010 -0.0279 -0.0050 -0.0148 -0.0011 0.0165 -0.0009 -0.0017 -0.0004 -0.0111 0.0026 ( 60.85%) 0.7801* N 11 s( 30.02%)p 2.33( 69.94%)d 0.00( 0.05%) 0.0003 0.5456 0.0502 0.0011 0.0004 -0.5428 -0.0169 0.0150 0.0001 0.5687 0.0193 -0.0159 -0.0002 0.2829 0.0051 -0.0056 0.0003 -0.0204 -0.0003 -0.0069 -0.0012 0.0010 0.0020 -0.0026 0.0002 0.0034 -0.0019 22. (1.85609) BD ( 1) C 8 - H 14 ( 65.71%) 0.8106* C 8 s( 18.07%)p 4.53( 81.81%)d 0.01( 0.12%) -0.0001 0.4245 -0.0227 0.0040 -0.0006 0.0483 0.0032 0.0001 0.0000 -0.1933 -0.0039 0.0000 -0.0003 0.8822 0.0045 0.0041 0.0035 -0.0001 -0.0004 0.0013 0.0005 -0.0099 -0.0015 -0.0011 -0.0003 0.0327 0.0010 ( 34.29%) 0.5856* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 0.0001 0.0003 0.0036 -0.0205 23. (1.96963) BD ( 1) C 9 - H 10 ( 64.64%) 0.8040* C 9 s( 31.24%)p 2.20( 68.70%)d 0.00( 0.05%) 0.0002 -0.5588 0.0149 -0.0009 0.0016 0.2442 0.0015 0.0009 -0.0014 0.7914 0.0044 0.0020 -0.0029 0.0321 0.0009 0.0003 0.0005 -0.0064 -0.0065 -0.0053 0.0031 -0.0037 -0.0017 0.0118 0.0079 0.0144 0.0010 ( 35.36%) 0.5946* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0035 0.0000 -0.0083 -0.0203 -0.0001 24. (1.99409) BD ( 1) N 11 - O 12 ( 48.70%) 0.6978* N 11 s( 33.38%)p 1.99( 66.52%)d 0.00( 0.10%) 0.0000 0.5771 -0.0274 -0.0008 -0.0005 0.7564 -0.0600 -0.0032 -0.0022 0.2505 0.0039 -0.0053 0.0003 -0.1634 0.0034 -0.0054 -0.0006 0.0136 0.0042 -0.0071 0.0004 -0.0031 -0.0004 0.0220 0.0069 -0.0134 -0.0042 ( 51.30%) 0.7163* O 12 s( 24.63%)p 3.04( 74.92%)d 0.02( 0.45%) 0.0000 0.4956 -0.0253 0.0058 -0.0001 -0.8311 0.0272 0.0084 -0.0006 -0.1773 0.0121 0.0021 -0.0007 -0.1612 0.0035 -0.0025 -0.0001 0.0272 0.0024 0.0097 0.0002 0.0016 0.0002 0.0505 0.0035 -0.0331 -0.0021 25. (1.99169) BD ( 2) N 11 - O 12 ( 40.86%) 0.6392* N 11 s( 1.63%)p60.25( 98.16%)d 0.13( 0.21%) 0.0000 -0.1273 0.0092 0.0004 0.0003 -0.2155 0.0068 -0.0029 0.0005 0.3615 0.0086 0.0046 0.0016 -0.8961 -0.0335 -0.0163 -0.0036 0.0099 -0.0005 -0.0396 -0.0005 -0.0154 0.0012 -0.0150 0.0012 0.0001 0.0018 ( 59.14%) 0.7691* O 12 s( 0.76%)p99.99( 98.90%)d 0.45( 0.34%) -0.0000 -0.0872 0.0043 -0.0009 0.0001 0.0424 -0.0034 -0.0031 0.0002 0.3869 -0.0068 0.0023 -0.0005 -0.9150 0.0092 -0.0102 0.0015 -0.0238 -0.0006 0.0524 0.0007 0.0106 0.0009 0.0009 0.0000 0.0026 0.0010 26. (1.99303) BD ( 1) N 11 - O 13 ( 48.60%) 0.6972* N 11 s( 34.91%)p 1.86( 64.99%)d 0.00( 0.10%) -0.0000 -0.5901 0.0297 0.0004 0.0005 0.2858 -0.0042 -0.0070 -0.0003 0.6911 -0.0567 -0.0022 -0.0020 0.2947 -0.0207 0.0016 -0.0002 -0.0151 -0.0057 -0.0100 -0.0021 -0.0177 -0.0036 0.0159 0.0049 0.0065 0.0036 ( 51.40%) 0.7169* O 13 s( 24.99%)p 2.98( 74.55%)d 0.02( 0.45%) -0.0000 -0.4993 0.0253 -0.0053 0.0001 -0.3216 0.0166 0.0027 -0.0007 -0.7938 0.0242 0.0068 -0.0005 -0.1045 0.0057 0.0043 -0.0003 -0.0400 -0.0031 -0.0102 -0.0008 -0.0219 -0.0018 0.0387 0.0024 0.0290 0.0017 27. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 28. (1.99944) CR ( 1) C 2 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 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 29. (1.99926) CR ( 1) N 3 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 0.0003 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 30. (1.99898) CR ( 1) C 4 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 -0.0003 -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 31. (1.99911) 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 0.0003 -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 32. (1.99913) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0004 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. (1.99911) CR ( 1) C 7 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 0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 34. (1.99892) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 35. (1.99902) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 -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 36. (1.99957) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0001 -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. (1.99978) CR ( 1) O 12 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 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 -0.0002 -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 0.0000 0.0000 0.0000 0.0000 39. (1.99974) CR ( 1) O 19 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 40. (1.69123) LP ( 1) N 3 s( 0.73%)p99.99( 99.26%)d 0.02( 0.02%) 0.0003 0.0851 0.0027 -0.0016 0.0001 0.1250 0.0035 0.0013 0.0006 -0.3984 -0.0083 0.0002 -0.0005 -0.9044 -0.0141 -0.0057 -0.0010 0.0006 0.0001 0.0014 -0.0021 -0.0036 0.0008 -0.0019 0.0002 -0.0115 0.0017 41. (0.77354) LP*( 1) C 5 s( 0.01%)p99.99( 99.90%)d 8.82( 0.09%) 0.0000 0.0101 -0.0015 -0.0006 0.0000 0.1717 -0.0020 -0.0028 0.0007 -0.1347 0.0007 0.0019 -0.0006 -0.9753 -0.0023 0.0118 -0.0045 -0.0047 0.0002 -0.0161 0.0008 0.0231 -0.0032 0.0005 0.0002 -0.0099 0.0011 42. (1.97708) LP ( 1) O 12 s( 74.28%)p 0.35( 25.68%)d 0.00( 0.04%) -0.0004 0.8618 0.0084 -0.0014 0.0000 0.4638 -0.0061 -0.0001 0.0018 0.2027 0.0002 -0.0022 0.0002 0.0254 0.0009 -0.0005 -0.0001 -0.0103 -0.0004 -0.0006 0.0001 -0.0011 -0.0002 -0.0126 -0.0004 0.0106 0.0005 43. (1.85155) LP ( 2) O 12 s( 0.36%)p99.99( 99.41%)d 0.65( 0.23%) 0.0001 0.0597 0.0037 0.0015 0.0001 0.2940 -0.0000 -0.0004 0.0008 -0.8802 -0.0131 0.0020 0.0012 -0.3642 -0.0068 -0.0005 -0.0000 0.0398 -0.0025 0.0179 -0.0011 0.0024 -0.0001 -0.0200 0.0002 0.0005 0.0008 44. (1.97735) LP ( 1) O 13 s( 74.12%)p 0.35( 25.84%)d 0.00( 0.04%) -0.0004 0.8609 0.0084 -0.0013 0.0000 -0.2607 0.0011 0.0028 -0.0004 -0.4166 0.0054 -0.0003 -0.0017 -0.1297 0.0019 -0.0003 -0.0006 -0.0126 -0.0005 -0.0038 -0.0000 -0.0083 -0.0004 0.0083 0.0002 0.0087 0.0004 45. (1.84456) LP ( 2) O 13 s( 0.34%)p99.99( 99.43%)d 0.69( 0.23%) 0.0001 0.0579 0.0060 0.0016 0.0001 0.8963 0.0137 -0.0027 -0.0015 -0.3686 -0.0011 0.0003 -0.0010 -0.2340 -0.0035 -0.0006 -0.0005 0.0351 -0.0025 0.0101 -0.0008 -0.0141 0.0003 0.0278 -0.0007 -0.0045 0.0010 46. (1.41028) LP ( 3) O 13 s( 0.58%)p99.99( 99.09%)d 0.57( 0.33%) -0.0000 0.0759 -0.0034 -0.0002 -0.0001 0.1484 -0.0022 -0.0007 0.0000 -0.2342 -0.0045 -0.0043 0.0004 0.9560 0.0033 0.0081 -0.0010 0.0055 0.0000 0.0182 0.0007 0.0462 -0.0010 0.0140 -0.0006 0.0248 -0.0014 47. (1.97690) LP ( 1) O 19 s( 58.14%)p 0.72( 41.75%)d 0.00( 0.11%) -0.0004 0.7624 0.0052 0.0019 0.0001 0.2707 -0.0018 -0.0035 0.0021 -0.5066 0.0011 -0.0025 -0.0036 0.2959 -0.0007 0.0019 0.0022 0.0167 0.0004 -0.0105 -0.0003 0.0223 0.0001 0.0140 -0.0005 0.0063 0.0004 48. (1.83805) LP ( 2) O 19 s( 0.05%)p99.99( 99.63%)d 6.01( 0.31%) 0.0000 0.0225 0.0026 -0.0035 -0.0001 0.8887 0.0136 -0.0075 0.0002 0.4380 0.0037 -0.0008 -0.0012 -0.1204 -0.0001 0.0019 0.0004 0.0305 -0.0014 -0.0212 0.0009 -0.0181 0.0010 -0.0377 0.0015 0.0027 0.0001 49. (0.00174) RY*( 1) C 1 s( 0.60%)p99.99( 97.18%)d 3.66( 2.21%) -0.0000 0.0032 -0.0393 0.0670 0.0011 0.0041 -0.0099 -0.0029 -0.0229 0.0172 -0.8882 -0.0038 0.0549 -0.0048 0.4207 0.0307 -0.0327 0.0300 0.1032 -0.0224 -0.0345 -0.0045 -0.0163 0.0432 -0.0595 0.0235 -0.0513 50. (0.00098) RY*( 2) C 1 s( 22.09%)p 1.96( 43.32%)d 1.57( 34.59%) 0.0000 0.0092 0.4576 0.1070 -0.0027 -0.0128 -0.6508 -0.0410 0.0243 0.0013 -0.0294 0.0352 0.0506 -0.0035 -0.0404 0.0229 -0.0169 -0.4535 0.1878 0.1937 -0.0794 -0.0913 0.0268 -0.1916 0.1066 0.0618 -0.0142 51. (0.00045) RY*( 3) C 1 s( 0.27%)p82.63( 22.50%)d99.99( 77.23%) 0.0000 0.0014 0.0497 0.0145 -0.0067 -0.0113 -0.1375 0.0299 -0.0710 0.0004 -0.1771 -0.0886 -0.0447 -0.0234 -0.2915 -0.2702 -0.0149 0.3379 -0.0588 0.4372 -0.1047 0.4555 -0.2982 -0.0870 0.0888 -0.3055 0.2179 52. (0.00032) RY*( 4) C 1 s( 1.39%)p29.31( 40.83%)d41.47( 57.78%) 0.0000 0.0044 0.1170 0.0083 -0.0124 -0.0316 -0.3521 0.0387 -0.0762 0.0086 -0.1709 0.0942 -0.1582 0.0137 -0.4433 0.1247 -0.0250 0.2881 -0.0641 -0.1569 0.2983 -0.1070 0.0429 0.5350 -0.2257 0.1532 -0.0566 53. (0.00025) RY*( 5) C 1 s( 2.58%)p20.61( 53.19%)d17.14( 44.23%) -0.0000 -0.0032 -0.0644 0.1457 0.0204 0.0195 0.4307 0.0079 0.0737 0.0002 -0.2225 0.0406 0.0083 0.0187 -0.5115 0.0374 -0.1607 -0.1806 0.2865 0.3194 0.2096 -0.2019 -0.0073 -0.2115 0.0261 0.3044 0.0528 54. (0.00011) RY*( 6) C 1 s( 20.94%)p 3.25( 68.07%)d 0.52( 10.99%) 0.0000 -0.0065 0.1568 0.4227 -0.0779 -0.0050 0.2199 -0.2379 -0.6782 -0.0056 0.0798 0.2578 -0.1214 -0.0028 0.0634 -0.1550 -0.0118 -0.1707 0.0707 0.0021 -0.1097 0.0972 -0.0158 0.2026 -0.1077 -0.0371 -0.0050 55. (0.00006) RY*( 7) C 1 s( 21.51%)p 0.96( 20.62%)d 2.69( 57.87%) 56. (0.00003) RY*( 8) C 1 s( 27.67%)p 2.08( 57.61%)d 0.53( 14.72%) 57. (0.00000) RY*( 9) C 1 s( 3.61%)p24.44( 88.16%)d 2.28( 8.24%) 58. (0.00001) RY*(10) C 1 s( 19.82%)p 3.18( 62.98%)d 0.87( 17.20%) 59. (0.00001) RY*(11) C 1 s( 12.32%)p 6.02( 74.12%)d 1.10( 13.57%) 60. (0.00001) RY*(12) C 1 s( 0.82%)p99.99( 86.15%)d15.88( 13.03%) 61. (0.00000) RY*(13) C 1 s( 98.50%)p 0.01( 1.37%)d 0.00( 0.13%) 62. (0.00000) RY*(14) C 1 s( 1.29%)p 7.54( 9.74%)d68.86( 88.97%) 63. (0.00001) RY*(15) C 1 s( 62.96%)p 0.32( 19.92%)d 0.27( 17.12%) 64. (0.00000) RY*(16) C 1 s( 0.15%)p99.99( 21.38%)d99.99( 78.46%) 65. (0.00000) RY*(17) C 1 s( 0.78%)p13.15( 10.25%)d99.99( 88.97%) 66. (0.00000) RY*(18) C 1 s( 0.04%)p28.81( 1.27%)d99.99( 98.68%) 67. (0.00000) RY*(19) C 1 s( 0.36%)p99.99( 97.09%)d 7.12( 2.55%) 68. (0.00000) RY*(20) C 1 s( 2.12%)p 0.89( 1.89%)d45.29( 95.99%) 69. (0.00000) RY*(21) C 1 s( 0.01%)p99.99( 21.41%)d99.99( 78.57%) 70. (0.00000) RY*(22) C 1 s( 0.17%)p 8.55( 1.44%)d99.99( 98.39%) 71. (0.01629) RY*( 1) C 2 s( 13.66%)p 6.31( 86.21%)d 0.01( 0.13%) 0.0000 0.0332 0.3674 -0.0124 -0.0187 0.0040 0.5067 -0.0107 -0.0138 -0.0509 -0.6506 0.0037 0.0147 0.0287 0.4218 -0.0032 -0.0115 -0.0165 -0.0107 0.0066 0.0043 -0.0162 -0.0167 -0.0164 -0.0073 -0.0016 -0.0039 72. (0.00546) RY*( 2) C 2 s( 2.32%)p34.58( 80.20%)d 7.54( 17.48%) 0.0000 -0.0016 0.1416 -0.0446 0.0338 0.0096 0.7066 0.0270 0.0083 0.0272 0.5099 0.0849 -0.0221 -0.0137 -0.1792 -0.0305 0.0105 -0.2412 0.0373 0.1593 -0.0175 0.1036 -0.0443 0.2726 -0.0482 -0.0020 -0.0156 73. (0.00241) RY*( 3) C 2 s( 0.48%)p50.27( 24.33%)d99.99( 75.18%) 0.0000 -0.0003 -0.0352 0.0599 0.0035 0.0029 0.0124 -0.0235 -0.0187 -0.0223 0.1284 0.0828 0.1021 -0.0410 0.2206 0.3014 0.2585 0.1438 0.0075 -0.0424 -0.0489 -0.4887 -0.0578 0.2584 0.0683 0.6264 0.1448 74. (0.00198) RY*( 4) C 2 s( 7.62%)p 3.96( 30.18%)d 8.17( 62.21%) -0.0000 -0.0000 0.2727 -0.0421 -0.0023 0.0317 -0.4243 0.1877 -0.1055 0.0020 -0.1242 0.2181 0.0323 -0.0045 0.0930 -0.0375 0.0161 -0.2927 0.0583 0.2711 -0.0064 0.1994 -0.0711 0.6415 -0.0004 -0.0176 -0.0533 75. (0.00092) RY*( 5) C 2 s( 17.02%)p 2.30( 39.11%)d 2.58( 43.87%) -0.0000 0.0006 0.4060 0.0716 0.0151 0.0116 -0.0135 -0.0062 -0.0907 -0.0006 -0.1249 0.0356 0.0457 0.0260 -0.5216 0.2702 -0.1336 0.0158 -0.0495 -0.6223 -0.1326 -0.0618 -0.0080 0.1584 0.0137 -0.0393 0.0220 76. (0.00074) RY*( 6) C 2 s( 11.90%)p 2.44( 29.06%)d 4.96( 59.04%) -0.0000 0.0026 0.3443 -0.0164 0.0139 0.0185 -0.0384 -0.0587 -0.0989 -0.0258 0.2496 -0.3284 0.2768 0.0016 0.1532 -0.0263 -0.0632 0.6959 0.0197 0.0795 0.1027 0.2360 -0.0172 0.1572 -0.0456 -0.0773 0.0033 77. (0.00046) RY*( 7) C 2 s( 35.23%)p 0.65( 22.98%)d 1.19( 41.79%) -0.0000 -0.0077 0.5882 -0.0794 -0.0056 0.0123 -0.1540 0.2681 -0.2251 0.0031 0.1840 0.0752 -0.1640 -0.0068 -0.0669 -0.0409 0.1037 -0.0985 0.0715 0.2314 0.0273 -0.1353 0.0481 -0.5414 -0.0138 0.1736 0.0685 78. (0.00023) RY*( 8) C 2 s( 12.74%)p 5.94( 75.63%)d 0.91( 11.63%) -0.0000 -0.0046 0.3304 -0.0689 -0.1162 0.0058 -0.1686 -0.6472 0.3759 0.0061 0.1875 -0.0567 -0.0044 0.0003 0.1851 -0.2587 0.1677 -0.2397 -0.0736 -0.1477 -0.0789 -0.1204 0.0119 0.0030 0.0039 -0.0903 0.0505 79. (0.00019) RY*( 9) C 2 s( 6.84%)p 7.86( 53.75%)d 5.76( 39.41%) -0.0000 -0.0022 0.0716 0.1798 -0.1759 0.0009 0.0231 -0.3030 0.2891 -0.0008 -0.2402 0.1553 -0.1759 -0.0046 -0.4496 0.2132 0.0366 0.2607 0.1701 0.5113 0.1474 -0.0898 0.0329 0.0411 -0.0388 -0.0212 0.0345 80. (0.00009) RY*(10) C 2 s( 70.96%)p 0.31( 22.14%)d 0.10( 6.90%) 81. (0.00004) RY*(11) C 2 s( 18.65%)p 1.89( 35.25%)d 2.47( 46.09%) 82. (0.00004) RY*(12) C 2 s( 14.32%)p 3.85( 55.18%)d 2.13( 30.51%) 83. (0.00000) RY*(13) C 2 s( 1.22%)p74.89( 91.64%)d 5.83( 7.13%) 84. (0.00000) RY*(14) C 2 s( 2.01%)p 2.70( 5.43%)d46.08( 92.56%) 85. (0.00001) RY*(15) C 2 s( 9.55%)p 6.48( 61.93%)d 2.99( 28.52%) 86. (0.00000) RY*(16) C 2 s( 0.59%)p 2.13( 1.26%)d99.99( 98.16%) 87. (0.00000) RY*(17) C 2 s( 50.47%)p 0.32( 16.32%)d 0.66( 33.21%) 88. (0.00001) RY*(18) C 2 s( 4.29%)p 0.34( 1.46%)d21.99( 94.25%) 89. (0.00001) RY*(19) C 2 s( 10.61%)p 7.90( 83.76%)d 0.53( 5.63%) 90. (0.00000) RY*(20) C 2 s( 0.54%)p 0.89( 0.48%)d99.99( 98.98%) 91. (0.00000) RY*(21) C 2 s( 1.25%)p64.33( 80.35%)d14.73( 18.40%) 92. (0.00001) RY*(22) C 2 s( 7.70%)p 0.49( 3.80%)d11.49( 88.50%) 93. (0.00451) RY*( 1) N 3 s( 2.29%)p40.60( 93.15%)d 1.99( 4.56%) -0.0000 -0.0130 0.1509 0.0037 -0.0008 -0.0017 0.4369 0.0844 0.0090 0.0090 -0.8208 0.0280 0.0070 0.0066 -0.1793 0.1626 0.0103 0.0366 0.1336 0.1045 -0.0438 -0.0843 0.0670 0.0066 0.0422 0.0112 -0.0044 94. (0.00359) RY*( 2) N 3 s( 5.51%)p16.03( 88.25%)d 1.13( 6.24%) -0.0000 -0.0106 0.2338 -0.0171 -0.0027 0.0104 0.4351 0.0974 -0.0237 -0.0040 0.0723 -0.0674 -0.0251 -0.0053 0.7920 -0.2105 0.0323 -0.0836 0.1020 -0.1371 -0.0482 -0.0260 0.0306 -0.0006 0.0654 -0.1304 -0.0317 95. (0.00229) RY*( 3) N 3 s( 12.41%)p 6.34( 78.64%)d 0.72( 8.95%) 0.0000 -0.0013 0.3475 0.0574 -0.0066 0.0163 0.5420 -0.0607 -0.0354 0.0030 0.4707 0.3202 -0.0458 0.0059 -0.4015 -0.0055 -0.0015 -0.1086 -0.0180 0.1038 -0.0033 -0.1796 0.0066 -0.1552 0.0559 0.0801 -0.0260 96. (0.00090) RY*( 4) N 3 s( 7.43%)p 9.81( 72.88%)d 2.65( 19.69%) -0.0000 -0.0125 0.2685 -0.0407 -0.0209 -0.0185 -0.0965 -0.7850 -0.0920 -0.0062 -0.1189 0.1597 -0.0119 0.0034 0.0095 -0.2336 0.0030 0.0090 0.0937 0.1110 0.0166 0.1134 -0.0109 0.2618 -0.1304 -0.2737 0.0446 97. (0.00067) RY*( 5) N 3 s( 9.18%)p 1.52( 14.00%)d 8.36( 76.82%) 0.0000 0.0099 0.3022 -0.0090 0.0191 0.0040 -0.3144 -0.0563 -0.0060 -0.0135 -0.1050 -0.1480 0.0321 0.0055 0.0244 0.0080 0.0559 -0.7040 0.2435 0.0431 -0.0125 -0.1149 -0.0262 -0.3765 -0.0691 0.2151 -0.0668 98. (0.00043) RY*( 6) N 3 s( 9.77%)p 7.60( 74.21%)d 1.64( 16.02%) -0.0000 -0.0025 0.3119 0.0204 0.0008 -0.0026 -0.3437 0.3456 0.0371 0.0101 -0.1429 0.5911 -0.0383 -0.0017 0.0337 -0.3573 0.0545 0.2353 0.0006 -0.0913 -0.2399 -0.0715 -0.1176 -0.0668 -0.1099 0.0512 -0.0279 99. (0.00035) RY*( 7) N 3 s( 16.39%)p 1.40( 22.96%)d 3.70( 60.65%) -0.0000 -0.0003 0.3772 -0.1468 -0.0013 -0.0178 -0.0967 0.0710 -0.0559 0.0035 0.0790 -0.4440 -0.0133 -0.0049 -0.0800 -0.0360 0.0231 0.1111 -0.1090 0.0740 -0.3113 -0.3349 0.0054 0.5292 0.0625 0.2820 -0.0653 100. (0.00019) RY*( 8) N 3 s( 8.68%)p 3.47( 30.13%)d 7.05( 61.19%) 0.0000 0.0146 0.2544 0.1468 0.0183 -0.0015 -0.0314 -0.1291 0.1608 0.0056 0.0120 0.1406 0.0553 -0.0094 0.0242 0.4836 -0.0151 0.0062 0.0575 -0.6912 0.0681 0.1758 -0.1206 0.1939 0.0653 0.1952 0.0271 101. (0.00019) RY*( 9) N 3 s( 22.85%)p 0.83( 18.93%)d 2.55( 58.22%) 0.0000 0.0097 0.4761 -0.0340 0.0240 -0.0096 -0.0447 0.0813 0.2629 0.0040 0.0368 -0.3030 0.1162 -0.0021 -0.0480 -0.0493 0.0104 0.3446 -0.0528 0.2007 0.2892 0.4988 0.0731 -0.2648 0.0020 0.0315 -0.1074 102. (0.00015) RY*(10) N 3 s( 4.82%)p 6.51( 31.38%)d13.24( 63.80%) -0.0000 -0.0086 0.2156 0.0394 -0.0081 -0.0140 -0.1279 0.3894 -0.0285 -0.0112 0.0796 0.1513 -0.0604 0.0046 0.0184 0.3337 -0.0103 -0.2871 0.0169 0.2887 0.2269 0.0903 0.0524 0.4071 -0.0829 -0.4706 0.1246 103. (0.00009) RY*(11) N 3 s( 16.98%)p 2.94( 49.82%)d 1.96( 33.20%) 104. (0.00006) RY*(12) N 3 s( 3.31%)p 6.28( 20.78%)d22.93( 75.91%) 105. (0.00005) RY*(13) N 3 s( 7.49%)p 8.38( 62.79%)d 3.97( 29.72%) 106. (0.00002) RY*(14) N 3 s( 51.90%)p 0.45( 23.14%)d 0.48( 24.96%) 107. (0.00001) RY*(15) N 3 s( 3.69%)p24.47( 90.40%)d 1.60( 5.91%) 108. (0.00001) RY*(16) N 3 s( 5.38%)p 1.42( 7.62%)d16.16( 86.99%) 109. (0.00000) RY*(17) N 3 s( 0.27%)p99.99( 98.27%)d 5.40( 1.46%) 110. (0.00000) RY*(18) N 3 s( 2.22%)p 1.15( 2.55%)d42.95( 95.23%) 111. (0.00000) RY*(19) N 3 s( 98.64%)p 0.01( 1.19%)d 0.00( 0.17%) 112. (0.00001) RY*(20) N 3 s( 7.39%)p 1.40( 10.33%)d11.13( 82.28%) 113. (0.00001) RY*(21) N 3 s( 1.48%)p 5.12( 7.55%)d61.62( 90.97%) 114. (0.00000) RY*(22) N 3 s( 2.10%)p 0.57( 1.20%)d46.04( 96.70%) 115. (0.00667) RY*( 1) C 4 s( 0.06%)p99.99( 95.59%)d78.28( 4.35%) 0.0000 0.0155 0.0105 -0.0141 -0.0026 0.0119 -0.4282 0.0098 -0.0207 0.0026 -0.8677 -0.0024 0.0106 -0.0082 0.1337 0.0288 -0.0110 -0.0612 0.0960 0.0373 -0.0811 -0.0154 0.0259 0.0441 -0.1315 -0.0110 -0.0481 116. (0.00470) RY*( 2) C 4 s( 0.63%)p99.99( 89.07%)d16.33( 10.30%) -0.0000 -0.0315 0.0725 -0.0070 -0.0039 0.0008 0.8078 -0.0166 0.0100 -0.0083 -0.3641 0.0232 0.0275 0.0009 0.3223 -0.0005 0.0005 -0.0234 0.1838 -0.0246 -0.0241 0.0070 0.0546 -0.0277 0.2247 0.0974 0.0610 117. (0.00211) RY*( 3) C 4 s( 5.85%)p 4.90( 28.69%)d11.18( 65.46%) 0.0000 0.0045 0.2266 0.0808 0.0250 0.0013 -0.1408 -0.0648 -0.0202 -0.0062 0.1069 0.0010 0.0955 -0.0256 0.3526 0.3418 -0.0000 0.2094 -0.1163 0.6650 -0.0603 0.0536 -0.0337 -0.2295 0.1146 0.2808 0.0519 118. (0.00081) RY*( 4) C 4 s( 49.82%)p 0.14( 6.98%)d 0.87( 43.21%) 0.0000 0.0100 0.7057 0.0039 -0.0032 -0.0140 -0.0922 -0.0070 -0.0191 -0.0001 -0.0135 -0.1529 0.1648 0.0025 0.0545 -0.0748 -0.0372 -0.3560 -0.3691 -0.2752 0.1108 -0.0646 -0.0713 0.0427 0.1989 0.0687 0.1605 119. (0.00075) RY*( 5) C 4 s( 6.96%)p 5.85( 40.69%)d 7.53( 52.36%) 0.0000 0.0095 0.2629 0.0175 -0.0068 -0.0085 -0.2211 0.0276 0.1273 0.0104 0.2242 -0.0997 -0.3985 -0.0030 0.3440 0.0123 0.0576 0.0428 0.6058 -0.2708 -0.1702 -0.1306 0.1266 -0.0427 -0.0010 0.1064 0.0786 120. (0.00064) RY*( 6) C 4 s( 1.56%)p24.70( 38.43%)d38.57( 60.01%) 0.0000 0.0149 0.0920 0.0392 -0.0730 -0.0034 -0.0739 -0.0892 0.3126 0.0018 -0.1026 -0.0201 -0.0040 -0.0000 -0.5072 0.0674 -0.0200 0.1170 0.2982 0.1654 0.1960 0.1534 0.0642 0.3271 0.4798 0.1842 0.1815 121. (0.00052) RY*( 7) C 4 s( 11.07%)p 3.11( 34.47%)d 4.92( 54.46%) 0.0000 0.0050 0.2961 0.1513 0.0120 -0.0049 0.1808 0.0203 -0.1107 -0.0044 -0.1042 0.0734 -0.0569 0.0015 -0.5097 0.1172 -0.0795 0.0906 0.1029 -0.0384 -0.1548 0.0574 0.0336 -0.3882 -0.4868 0.2223 0.2424 122. (0.00037) RY*( 8) C 4 s( 20.20%)p 0.95( 19.09%)d 3.00( 60.70%) -0.0000 -0.0129 0.4068 -0.1893 -0.0243 -0.0063 0.0310 -0.1967 0.0505 -0.0012 0.0158 0.3283 -0.1256 -0.0025 0.0051 -0.1576 -0.0036 0.0611 0.0860 0.1392 0.0356 0.5088 0.0677 -0.0374 -0.0684 -0.4381 -0.3374 123. (0.00023) RY*( 9) C 4 s( 5.59%)p 4.06( 22.68%)d12.84( 71.73%) -0.0000 -0.0159 0.2133 0.1007 0.0028 -0.0029 0.1076 -0.2819 -0.0115 -0.0060 -0.0514 -0.0803 -0.0609 0.0011 -0.1823 0.2991 -0.0067 0.2110 0.0205 0.0411 -0.0446 -0.6355 -0.1595 0.0923 0.0332 -0.3363 -0.3415 124. (0.00015) RY*(10) C 4 s( 1.87%)p15.02( 28.04%)d37.54( 70.09%) -0.0000 -0.0102 -0.0088 0.1335 -0.0256 0.0011 0.0942 -0.0062 -0.0553 0.0070 0.0114 -0.4448 -0.2434 -0.0022 -0.0079 -0.1053 -0.0027 -0.4049 0.2125 0.3620 0.2246 0.1082 -0.4770 0.0712 -0.2151 -0.1299 0.0537 125. (0.00012) RY*(11) C 4 s( 15.64%)p 0.47( 7.38%)d 4.92( 76.98%) 0.0000 -0.0006 -0.1618 0.3341 -0.1362 -0.0193 -0.1014 -0.1794 0.0431 0.0003 -0.0060 0.0867 0.0591 -0.0047 -0.0897 -0.0958 -0.0288 -0.4046 0.1212 0.0344 0.0326 -0.0931 0.1889 -0.6247 0.3498 -0.1488 -0.1003 126. (0.00007) RY*(12) C 4 s( 6.41%)p 6.76( 43.36%)d 7.83( 50.22%) 127. (0.00008) RY*(13) C 4 s( 10.95%)p 0.71( 7.76%)d 7.43( 81.30%) 128. (0.00007) RY*(14) C 4 s( 41.92%)p 0.70( 29.53%)d 0.68( 28.56%) 129. (0.00004) RY*(15) C 4 s( 6.83%)p11.20( 76.51%)d 2.44( 16.67%) 130. (0.00005) RY*(16) C 4 s( 6.04%)p12.91( 77.99%)d 2.65( 15.97%) 131. (0.00002) RY*(17) C 4 s( 2.70%)p22.56( 60.83%)d13.53( 36.47%) 132. (0.00002) RY*(18) C 4 s( 0.71%)p39.79( 28.30%)d99.78( 70.98%) 133. (0.00001) RY*(19) C 4 s( 92.95%)p 0.05( 4.55%)d 0.03( 2.50%) 134. (0.00002) RY*(20) C 4 s( 5.61%)p12.52( 70.26%)d 4.30( 24.12%) 135. (0.00000) RY*(21) C 4 s( 1.47%)p58.79( 86.63%)d 8.08( 11.90%) 136. (0.00000) RY*(22) C 4 s( 5.40%)p 0.59( 3.21%)d16.92( 91.39%) 137. (0.00578) RY*( 1) C 5 s( 0.10%)p99.99( 90.89%)d92.47( 9.01%) 0.0000 -0.0174 0.0223 0.0132 0.0000 -0.0174 0.7250 -0.0301 0.0019 0.0247 -0.5839 -0.0764 -0.0267 -0.0090 0.1840 -0.0017 0.0068 -0.1068 0.2597 -0.0170 -0.0134 0.0173 0.0344 0.0047 0.0039 0.0867 -0.0416 138. (0.00194) RY*( 2) C 5 s( 0.12%)p99.99( 97.33%)d22.22( 2.56%) -0.0000 -0.0112 0.0218 -0.0129 0.0197 -0.0236 -0.6250 0.0275 0.1514 -0.0227 -0.7424 0.0024 0.0674 -0.0004 -0.0441 0.0146 0.0099 -0.0691 0.0465 -0.0462 -0.0056 -0.0146 -0.0089 0.0322 -0.0616 0.0983 -0.0408 139. (0.00083) RY*( 3) C 5 s( 28.27%)p 0.25( 6.97%)d 2.29( 64.76%) 0.0000 0.0032 0.5243 -0.0711 0.0523 0.0024 0.1046 -0.0103 -0.0262 0.0051 -0.1579 0.1803 -0.0153 -0.0008 0.0064 -0.0099 0.0120 0.6832 -0.3814 -0.1081 0.0202 0.0864 -0.0841 0.0180 0.0769 0.0341 -0.0359 140. (0.00058) RY*( 4) C 5 s( 6.96%)p 5.66( 39.41%)d 7.71( 53.63%) 0.0000 0.0012 0.1875 0.1846 0.0178 0.0060 -0.0817 -0.4402 -0.1165 -0.0001 0.0821 -0.3709 -0.1052 0.0026 0.1543 0.0283 0.0073 0.0909 0.1556 -0.2026 -0.1363 -0.1131 -0.0856 0.4526 -0.4582 -0.0701 -0.0665 141. (0.00046) RY*( 5) C 5 s( 4.23%)p 2.01( 8.50%)d20.66( 87.27%) 0.0000 0.0034 0.1381 0.1517 0.0127 0.0046 -0.0370 -0.1198 0.0077 -0.0023 0.0124 -0.0944 -0.0428 -0.0010 -0.0465 -0.2362 -0.0194 0.0264 0.0460 0.6208 0.2323 0.5543 0.1911 -0.0135 -0.2391 0.1716 0.0006 142. (0.00029) RY*( 6) C 5 s( 23.71%)p 2.23( 52.79%)d 0.99( 23.49%) 0.0000 0.0074 0.4835 0.0214 0.0529 0.0166 -0.1305 0.0937 0.0635 -0.0073 0.1473 0.0496 0.0632 0.0066 0.6759 -0.0301 0.1091 -0.3681 0.0136 -0.1404 0.0186 0.0989 -0.0121 -0.2467 0.0407 0.0755 -0.0323 143. (0.00017) RY*( 7) C 5 s( 27.34%)p 1.06( 29.08%)d 1.59( 43.58%) -0.0000 0.0112 0.5162 -0.0608 0.0553 0.0182 0.0339 -0.0320 -0.0681 -0.0152 0.0581 0.0526 -0.1998 -0.0066 -0.4856 0.0148 -0.0350 -0.2965 0.1110 0.1795 -0.2720 -0.3315 0.0018 -0.0721 0.0341 0.3266 -0.0802 144. (0.00012) RY*( 8) C 5 s( 31.75%)p 0.90( 28.67%)d 1.25( 39.58%) 0.0000 -0.0044 -0.0220 0.5581 -0.0743 0.0090 0.0200 -0.0769 0.2052 0.0108 0.0210 0.0776 0.4643 -0.0126 0.0294 -0.0964 0.0754 0.2302 0.1121 0.1844 -0.3060 -0.2826 0.0420 -0.3188 -0.0646 -0.0548 -0.1106 145. (0.00009) RY*( 9) C 5 s( 7.57%)p 4.62( 34.98%)d 7.59( 57.45%) 146. (0.00009) RY*(10) C 5 s( 4.64%)p 6.71( 31.14%)d13.84( 64.22%) 147. (0.00005) RY*(11) C 5 s( 31.10%)p 1.11( 34.55%)d 1.10( 34.34%) 148. (0.00004) RY*(12) C 5 s( 7.24%)p 8.70( 62.98%)d 4.11( 29.78%) 149. (0.00003) RY*(13) C 5 s( 6.08%)p 8.98( 54.57%)d 6.47( 39.35%) 150. (0.00001) RY*(14) C 5 s( 17.71%)p 0.37( 6.48%)d 4.28( 75.81%) 151. (0.00002) RY*(15) C 5 s( 0.52%)p73.45( 38.48%)d99.99( 61.00%) 152. (0.00001) RY*(16) C 5 s( 1.37%)p50.81( 69.49%)d21.31( 29.14%) 153. (0.00001) RY*(17) C 5 s( 4.99%)p 5.89( 29.38%)d13.16( 65.64%) 154. (0.00001) RY*(18) C 5 s( 3.05%)p 7.48( 22.84%)d24.26( 74.11%) 155. (0.00000) RY*(19) C 5 s( 86.34%)p 0.15( 12.72%)d 0.01( 0.94%) 156. (0.00000) RY*(20) C 5 s( 0.48%)p99.99( 96.71%)d 5.84( 2.81%) 157. (0.00001) RY*(21) C 5 s( 6.39%)p 7.77( 49.70%)d 6.87( 43.91%) 158. (0.00000) RY*(22) C 5 s( 0.20%)p12.85( 2.53%)d99.99( 97.27%) 159. (0.00648) RY*( 1) C 6 s( 0.14%)p99.99( 90.47%)d68.74( 9.40%) -0.0000 0.0207 0.0270 0.0145 -0.0002 -0.0168 0.2631 0.0519 0.0311 -0.0349 0.9087 0.0232 0.0315 0.0050 -0.0530 0.0107 0.0011 -0.0454 0.1533 0.0137 -0.0707 -0.0136 0.0133 0.0807 -0.2299 -0.0576 0.0138 160. (0.00240) RY*( 2) C 6 s( 0.04%)p99.99( 99.56%)d 9.82( 0.40%) 0.0000 -0.0024 0.0198 -0.0032 -0.0009 -0.0414 -0.9258 -0.0338 0.1796 0.0132 0.2544 0.0129 -0.0594 -0.0113 -0.1808 0.0003 0.0446 0.0086 0.0027 0.0071 0.0008 -0.0092 0.0136 0.0480 0.0106 0.0282 -0.0198 161. (0.00064) RY*( 3) C 6 s( 47.38%)p 0.41( 19.34%)d 0.70( 33.27%) -0.0000 0.0057 0.6881 0.0089 0.0134 -0.0006 -0.0145 -0.3313 -0.0907 -0.0147 -0.0859 0.1190 0.2093 0.0023 -0.0094 -0.0831 -0.0510 -0.3490 0.3858 0.1231 -0.0032 0.0237 0.0161 0.1839 0.0549 0.0810 -0.0524 162. (0.00052) RY*( 4) C 6 s( 19.63%)p 1.56( 30.65%)d 2.53( 49.72%) -0.0000 -0.0002 0.4238 -0.1285 -0.0114 -0.0013 0.0143 0.4226 0.2400 -0.0042 -0.1451 -0.1847 0.0154 0.0008 -0.0192 0.1179 0.0203 0.0602 -0.3236 -0.0912 -0.0879 0.0130 -0.0665 0.3988 -0.4543 -0.0456 -0.0268 163. (0.00043) RY*( 5) C 6 s( 0.26%)p99.99( 51.56%)d99.99( 48.18%) -0.0000 0.0021 -0.0148 0.0474 -0.0097 -0.0008 0.1113 -0.0530 -0.0273 -0.0007 -0.0654 0.0276 0.0378 -0.0000 -0.6798 0.0916 -0.1504 -0.0103 0.0198 -0.5067 -0.1312 -0.3298 0.2472 0.0654 0.1049 -0.0327 -0.1453 164. (0.00025) RY*( 6) C 6 s( 2.63%)p16.67( 43.93%)d20.28( 53.43%) 0.0000 -0.0046 0.1411 0.0629 -0.0497 -0.0028 -0.0934 -0.0039 0.0587 -0.0047 0.0915 -0.0962 0.0708 -0.0090 0.6253 0.0859 0.0776 -0.0873 -0.0313 -0.5466 -0.1187 -0.1692 0.2643 -0.0990 0.1930 -0.2513 -0.0642 165. (0.00021) RY*( 7) C 6 s( 24.98%)p 0.44( 10.89%)d 2.57( 64.13%) -0.0000 -0.0093 0.4593 0.1952 -0.0242 -0.0096 0.0621 -0.0098 0.0995 -0.0155 0.1201 -0.1886 0.1112 0.0004 -0.1787 0.0164 0.0107 0.2882 -0.3426 0.2513 -0.0004 -0.1192 -0.0056 -0.5039 0.2664 -0.1382 0.1397 166. (0.00014) RY*( 8) C 6 s( 1.90%)p12.07( 22.92%)d39.60( 75.18%) -0.0000 0.0278 0.1068 0.0787 0.0248 0.0041 0.0520 -0.0998 0.1363 -0.0207 0.0521 0.3874 0.0394 -0.0043 0.1557 0.0769 0.1139 0.3736 -0.1145 -0.0959 0.0580 -0.0943 0.0908 -0.0590 -0.0764 0.6853 -0.3006 167. (0.00012) RY*( 9) C 6 s( 52.25%)p 0.09( 4.54%)d 0.83( 43.21%) 0.0000 0.0033 -0.1008 0.7138 -0.0525 0.0080 0.0331 -0.0195 0.0714 0.0092 0.0579 0.0224 0.1720 0.0025 0.0028 -0.0591 -0.0422 -0.0914 -0.2606 -0.0268 0.2323 0.1514 -0.1370 0.4433 0.2413 -0.0363 -0.0582 168. (0.00008) RY*(10) C 6 s( 8.28%)p 2.93( 24.29%)d 8.15( 67.44%) 169. (0.00004) RY*(11) C 6 s( 1.53%)p13.29( 20.31%)d51.15( 78.16%) 170. (0.00004) RY*(12) C 6 s( 4.54%)p 0.91( 4.13%)d20.12( 91.33%) 171. (0.00001) RY*(13) C 6 s( 28.82%)p 0.23( 6.62%)d 2.24( 64.56%) 172. (0.00001) RY*(14) C 6 s( 1.04%)p71.71( 74.31%)d23.79( 24.66%) 173. (0.00002) RY*(15) C 6 s( 6.12%)p 8.21( 50.24%)d 7.13( 43.64%) 174. (0.00001) RY*(16) C 6 s( 2.56%)p25.04( 64.09%)d13.03( 33.35%) 175. (0.00001) RY*(17) C 6 s( 8.47%)p 9.93( 84.15%)d 0.87( 7.38%) 176. (0.00000) RY*(18) C 6 s( 0.25%)p 6.53( 1.64%)d99.99( 98.11%) 177. (0.00000) RY*(19) C 6 s( 0.48%)p99.99( 93.65%)d12.11( 5.87%) 178. (0.00000) RY*(20) C 6 s( 0.11%)p99.99( 96.81%)d27.04( 3.07%) 179. (0.00000) RY*(21) C 6 s( 86.98%)p 0.03( 2.21%)d 0.12( 10.81%) 180. (0.00000) RY*(22) C 6 s( 1.73%)p 2.28( 3.94%)d54.60( 94.34%) 181. (0.00515) RY*( 1) C 7 s( 0.63%)p99.99( 90.21%)d14.55( 9.16%) 0.0000 -0.0162 0.0760 -0.0008 0.0158 0.0236 -0.9317 -0.0227 -0.0308 0.0145 0.0437 -0.0817 -0.0074 0.0046 -0.1519 0.0115 -0.0052 0.0248 -0.0606 -0.0037 -0.0305 0.0051 -0.0528 0.0662 -0.2658 0.0849 -0.0364 182. (0.00340) RY*( 2) C 7 s( 0.98%)p96.76( 94.42%)d 4.72( 4.60%) -0.0000 -0.0115 0.0813 0.0531 0.0142 0.0123 0.0796 -0.0939 -0.0315 -0.0284 -0.8645 -0.0425 0.0676 0.0097 -0.4152 -0.0035 -0.0298 -0.0796 0.0167 -0.1072 0.0236 0.0191 -0.0910 0.0187 -0.0905 0.0919 -0.0416 183. (0.00188) RY*( 3) C 7 s( 18.84%)p 3.83( 72.17%)d 0.48( 8.99%) 0.0000 0.0108 0.4332 -0.0162 0.0187 -0.0129 0.1113 0.0974 0.0552 0.0241 0.3813 -0.0334 -0.1251 0.0012 -0.7214 0.1152 -0.0134 -0.0891 0.0485 -0.1385 0.0402 -0.0106 -0.0614 -0.1750 0.1316 -0.0712 0.0438 184. (0.00074) RY*( 4) C 7 s( 16.45%)p 3.54( 58.30%)d 1.53( 25.24%) 0.0000 -0.0076 0.3960 -0.0868 -0.0093 -0.0092 0.0366 0.1333 0.0739 0.0029 -0.0999 -0.6678 -0.0984 -0.0054 0.2705 0.1394 0.0088 -0.1326 0.3233 0.0465 -0.0771 0.0921 0.1499 0.1001 -0.1555 -0.2333 0.0518 185. (0.00053) RY*( 5) C 7 s( 32.77%)p 0.65( 21.23%)d 1.40( 46.00%) -0.0000 0.0097 0.5714 -0.0157 0.0301 -0.0138 -0.1108 0.0259 0.0449 -0.0047 -0.1425 0.2126 0.1039 0.0072 0.3264 0.1177 0.0214 0.0178 -0.0178 0.2088 -0.0027 -0.1110 -0.0777 -0.3988 0.3170 0.3462 -0.1340 186. (0.00045) RY*( 6) C 7 s( 1.04%)p13.90( 14.39%)d81.70( 84.57%) -0.0000 -0.0013 -0.0300 0.0972 0.0021 0.0148 -0.1313 -0.1902 0.0541 -0.0072 -0.0290 0.1514 0.0358 -0.0165 0.1693 0.1703 -0.0656 -0.3383 -0.0181 -0.5626 0.2184 0.3433 0.3221 -0.2921 0.0881 -0.2156 -0.0749 187. (0.00029) RY*( 7) C 7 s( 9.99%)p 2.56( 25.57%)d 6.45( 64.44%) -0.0000 0.0153 0.3147 0.0160 0.0207 -0.0194 0.1812 -0.2585 -0.0949 -0.0033 0.0902 0.1226 -0.2415 -0.0083 0.0768 0.2249 0.0927 0.1500 -0.2754 -0.0672 0.0787 0.4049 -0.0238 0.4454 -0.2619 0.2905 -0.1397 188. (0.00027) RY*( 8) C 7 s( 31.83%)p 0.71( 22.65%)d 1.43( 45.52%) -0.0000 0.0095 -0.1338 0.5451 -0.0565 0.0016 0.0728 -0.2357 0.2466 -0.0070 0.1182 -0.1007 -0.2514 0.0047 0.0032 -0.0573 0.1190 -0.3988 0.1948 0.1182 -0.0647 -0.1475 -0.1118 -0.1461 -0.2257 0.2958 -0.2143 189. (0.00015) RY*( 9) C 7 s( 25.49%)p 2.13( 54.28%)d 0.79( 20.24%) 0.0000 0.0004 -0.0614 0.4950 0.0782 -0.0043 0.0553 0.1294 0.1193 0.0159 0.0528 -0.0872 0.5116 0.0051 -0.0728 0.4606 -0.1376 0.3764 -0.0227 0.0855 -0.0486 0.0926 0.0665 -0.0693 -0.1388 -0.0657 -0.0954 190. (0.00010) RY*(10) C 7 s( 12.31%)p 2.29( 28.17%)d 4.84( 59.53%) 191. (0.00005) RY*(11) C 7 s( 8.56%)p 7.29( 62.42%)d 3.39( 29.02%) 192. (0.00006) RY*(12) C 7 s( 12.76%)p 1.57( 19.98%)d 5.27( 67.26%) 193. (0.00005) RY*(13) C 7 s( 1.79%)p21.79( 38.91%)d33.21( 59.30%) 194. (0.00003) RY*(14) C 7 s( 1.23%)p11.45( 14.11%)d68.73( 84.66%) 195. (0.00001) RY*(15) C 7 s( 1.15%)p26.80( 30.71%)d59.47( 68.15%) 196. (0.00000) RY*(16) C 7 s( 0.54%)p 5.13( 2.79%)d99.99( 96.67%) 197. (0.00000) RY*(17) C 7 s( 93.14%)p 0.06( 5.31%)d 0.02( 1.55%) 198. (0.00000) RY*(18) C 7 s( 0.27%)p99.99( 92.51%)d26.74( 7.22%) 199. (0.00001) RY*(19) C 7 s( 9.17%)p 7.94( 72.78%)d 1.97( 18.05%) 200. (0.00001) RY*(20) C 7 s( 10.87%)p 3.03( 32.95%)d 5.17( 56.19%) 201. (0.00001) RY*(21) C 7 s( 9.05%)p 5.00( 45.26%)d 5.05( 45.69%) 202. (0.00000) RY*(22) C 7 s( 1.32%)p 0.84( 1.11%)d74.18( 97.58%) 203. (0.00733) RY*( 1) C 8 s( 0.00%)p 1.00( 97.13%)d 0.03( 2.86%) -0.0000 -0.0019 0.0028 0.0026 -0.0006 -0.0162 -0.8005 -0.0395 0.0250 -0.0151 -0.5501 -0.0226 0.0298 -0.0000 -0.1542 -0.0094 0.0026 0.0260 -0.0062 -0.0473 -0.0064 -0.0123 -0.0234 -0.0915 0.1278 -0.0056 -0.0154 204. (0.00567) RY*( 2) C 8 s( 0.72%)p99.99( 93.47%)d 8.04( 5.80%) 0.0000 -0.0107 0.0640 0.0538 0.0102 0.0121 -0.5346 0.0624 -0.0306 -0.0107 0.7975 -0.0246 0.0187 0.0083 -0.0790 0.0200 -0.0106 -0.0016 0.1984 -0.0059 -0.0083 -0.0455 0.0964 0.0063 0.0215 0.0224 -0.0788 205. (0.00183) RY*( 3) C 8 s( 65.65%)p 0.27( 17.45%)d 0.26( 16.90%) 0.0000 -0.0066 0.7942 0.1600 -0.0069 0.0001 -0.0519 -0.0131 -0.0955 -0.0058 -0.0244 -0.0809 0.0862 0.0263 0.3729 0.0766 0.0481 -0.0938 -0.2873 -0.1055 -0.1296 0.0043 0.0883 0.0130 -0.0489 -0.1800 -0.0834 206. (0.00111) RY*( 4) C 8 s( 6.74%)p 5.46( 36.80%)d 8.37( 56.45%) 0.0000 -0.0039 0.2576 0.0325 -0.0055 0.0012 0.0974 0.2106 0.1106 -0.0011 -0.0166 -0.0938 0.0187 0.0155 -0.4909 0.2265 -0.0062 -0.2352 0.0255 0.5814 0.0603 0.2783 0.0410 -0.2559 0.0912 -0.1178 -0.0079 207. (0.00079) RY*( 5) C 8 s( 2.19%)p14.61( 31.94%)d30.14( 65.88%) -0.0000 0.0030 -0.0979 0.1078 0.0254 -0.0013 -0.1029 -0.0724 0.0312 0.0025 0.0486 0.2258 0.1275 -0.0121 0.3690 -0.3106 0.0135 0.1428 -0.1956 0.3303 -0.0255 0.5455 0.1144 -0.1982 0.0017 0.3742 0.0231 208. (0.00060) RY*( 6) C 8 s( 2.73%)p 4.09( 11.15%)d31.56( 86.12%) 0.0000 -0.0019 0.1631 -0.0257 -0.0038 0.0141 0.0332 0.1161 0.0116 -0.0122 -0.1045 -0.1332 0.1200 -0.0230 0.1144 -0.1758 0.0944 0.0672 0.2299 0.4303 -0.1081 -0.6228 0.1157 0.0046 -0.0028 0.4534 0.0047 209. (0.00045) RY*( 7) C 8 s( 5.66%)p 7.12( 40.35%)d 9.53( 53.98%) 0.0000 -0.0008 -0.0659 0.2285 0.0102 0.0197 -0.0459 0.4463 0.0452 0.0073 -0.0265 0.4285 0.0180 0.0033 -0.0120 0.0616 0.1057 0.1624 -0.2005 0.1806 0.0004 -0.0639 0.0654 0.5915 0.2373 -0.1586 0.0317 210. (0.00040) RY*( 8) C 8 s( 1.42%)p 9.10( 12.93%)d60.29( 85.65%) 0.0000 -0.0009 -0.0789 0.0881 -0.0153 0.0063 0.0218 -0.0301 -0.1561 -0.0225 0.1063 -0.1257 -0.1784 -0.0069 -0.1319 0.1346 0.0920 0.6488 -0.4668 0.1015 -0.0333 -0.2190 -0.0815 -0.3617 0.0528 -0.0956 -0.0941 211. (0.00040) RY*( 9) C 8 s( 0.76%)p50.78( 38.47%)d80.22( 60.77%) -0.0000 0.0004 0.0797 0.0268 0.0225 -0.0066 0.1006 0.2187 -0.3535 0.0013 -0.0196 0.3674 -0.2056 0.0011 0.0723 -0.1001 -0.0943 -0.1206 0.2043 -0.2007 0.0238 -0.0919 0.0990 -0.4407 0.5397 0.0053 0.0829 212. (0.00022) RY*(10) C 8 s( 20.11%)p 0.73( 14.66%)d 3.24( 65.22%) 0.0000 -0.0026 -0.0723 0.4347 -0.0831 0.0011 -0.0015 -0.1796 0.0917 -0.0113 -0.0705 -0.0005 -0.1332 0.0120 0.1686 -0.1247 0.1975 0.1695 0.4425 0.1701 -0.0434 -0.0114 0.1962 -0.1168 -0.1682 -0.5086 0.2401 213. (0.00013) RY*(11) C 8 s( 23.54%)p 2.16( 50.90%)d 1.09( 25.55%) -0.0000 0.0051 0.2549 0.4125 0.0173 -0.0014 0.1449 -0.1453 -0.0690 0.0046 -0.0142 -0.0711 0.0856 0.0007 -0.5270 -0.4130 0.0359 0.2070 0.1002 -0.2626 -0.0950 0.1506 -0.0489 0.1737 0.1010 0.2423 -0.0223 214. (0.00010) RY*(12) C 8 s( 25.76%)p 0.80( 20.70%)d 2.08( 53.54%) 215. (0.00011) RY*(13) C 8 s( 1.51%)p32.24( 48.65%)d33.03( 49.84%) -0.0000 -0.0015 0.0497 0.0660 0.0909 -0.0016 -0.0755 0.2986 -0.2424 0.0020 -0.0392 -0.2294 -0.3954 0.0027 -0.0007 -0.2890 -0.1973 -0.0462 -0.1315 0.0229 0.5636 0.0093 0.1348 0.0848 -0.3217 0.0394 0.1740 216. (0.00007) RY*(14) C 8 s( 0.82%)p77.65( 63.59%)d43.46( 35.59%) 217. (0.00004) RY*(15) C 8 s( 10.85%)p 5.03( 54.53%)d 3.19( 34.62%) 218. (0.00003) RY*(16) C 8 s( 2.30%)p17.57( 40.36%)d24.96( 57.34%) 219. (0.00001) RY*(17) C 8 s( 15.88%)p 3.14( 49.90%)d 2.16( 34.22%) 220. (0.00001) RY*(18) C 8 s( 0.09%)p99.99( 34.33%)d99.99( 65.58%) 221. (0.00000) RY*(19) C 8 s( 95.99%)p 0.01( 0.95%)d 0.03( 3.06%) 222. (0.00001) RY*(20) C 8 s( 7.94%)p 6.92( 55.00%)d 4.66( 37.05%) 223. (0.00001) RY*(21) C 8 s( 4.16%)p18.75( 77.95%)d 4.30( 17.89%) 224. (0.00000) RY*(22) C 8 s( 5.11%)p 1.81( 9.23%)d16.76( 85.66%) 225. (0.00473) RY*( 1) C 9 s( 0.08%)p99.99( 96.04%)d50.98( 3.89%) 0.0000 -0.0085 0.0012 0.0252 0.0075 0.0141 0.8604 -0.0269 -0.0562 -0.0127 0.0243 -0.0119 0.0213 0.0005 -0.4552 -0.0795 -0.0328 -0.1275 -0.0052 -0.0315 0.0548 0.0757 -0.0114 -0.0882 0.0620 0.0308 0.0122 226. (0.00444) RY*( 2) C 9 s( 0.13%)p99.99( 92.56%)d56.26( 7.31%) 0.0000 0.0174 0.0242 -0.0054 -0.0196 0.0171 0.0206 -0.0594 0.0003 0.0159 -0.9573 0.0510 -0.0307 0.0014 -0.0328 -0.0105 -0.0016 -0.0759 0.1469 0.0290 -0.0564 0.0243 0.0340 0.0391 -0.1652 -0.1038 0.0205 227. (0.00204) RY*( 3) C 9 s( 15.83%)p 4.91( 77.66%)d 0.41( 6.51%) 0.0000 -0.0049 0.3970 -0.0151 -0.0217 0.0104 0.4097 -0.0545 -0.0411 -0.0144 -0.0584 -0.0567 0.0349 0.0047 0.7465 0.1926 0.0386 0.1226 -0.0444 0.0116 -0.0334 -0.0602 -0.0094 -0.1425 0.1494 0.0095 -0.0205 228. (0.00096) RY*( 4) C 9 s( 52.31%)p 0.37( 19.18%)d 0.55( 28.52%) -0.0000 -0.0081 0.7224 -0.0057 -0.0342 -0.0061 -0.2266 0.1296 0.0060 -0.0079 -0.0257 -0.0393 0.0433 -0.0092 -0.3301 -0.0989 -0.0235 0.1019 -0.1668 0.0031 -0.0725 0.2472 -0.0594 -0.3721 0.1037 -0.1521 0.0687 229. (0.00069) RY*( 5) C 9 s( 5.62%)p 7.25( 40.75%)d 9.54( 53.63%) -0.0000 0.0175 0.0390 0.2326 -0.0167 -0.0040 -0.0416 0.1445 0.0132 0.0041 -0.1697 -0.4307 0.1030 0.0101 -0.2033 0.3399 0.0531 0.2739 -0.2662 -0.1162 0.3049 -0.3706 0.0221 0.0302 0.0207 0.3756 -0.0604 230. (0.00054) RY*( 6) C 9 s( 7.12%)p 5.45( 38.77%)d 7.60( 54.12%) 0.0000 0.0040 0.0135 0.2660 -0.0148 0.0090 -0.0271 0.0386 0.0226 -0.0065 -0.0311 -0.5127 0.0229 -0.0130 0.1474 -0.3137 -0.0110 -0.3105 -0.0476 -0.3467 -0.1933 0.3709 -0.0811 0.2183 0.0732 0.1199 -0.2709 231. (0.00045) RY*( 7) C 9 s( 20.30%)p 1.08( 21.90%)d 2.85( 57.80%) 0.0000 -0.0053 0.3663 0.2618 0.0158 0.0029 0.0097 0.3054 -0.1595 -0.0176 0.1204 0.0755 -0.1067 -0.0003 -0.0220 0.2582 -0.0338 -0.4764 0.1324 0.3069 0.0331 -0.1097 0.0061 0.3818 -0.2828 0.0082 0.0180 232. (0.00024) RY*( 8) C 9 s( 1.37%)p16.75( 22.99%)d55.12( 75.64%) -0.0000 -0.0135 0.0993 -0.0465 0.0388 -0.0260 0.0903 -0.0106 -0.3085 0.0003 0.0301 -0.1494 0.1995 0.0008 -0.0518 -0.1837 -0.1622 0.5520 -0.0140 0.1015 -0.1374 0.0048 0.0147 0.5662 -0.0785 -0.3050 0.0473 233. (0.00023) RY*( 9) C 9 s( 2.01%)p30.39( 61.15%)d18.31( 36.84%) 0.0000 0.0108 -0.0017 0.1383 -0.0296 0.0067 0.0065 0.4074 -0.2831 0.0029 -0.0373 0.2240 -0.0137 0.0208 0.0870 -0.5188 -0.1909 0.0208 0.0175 -0.1365 -0.1030 -0.4330 0.2484 -0.2152 0.0055 0.1433 -0.1493 234. (0.00020) RY*(10) C 9 s( 9.86%)p 4.07( 40.15%)d 5.07( 49.99%) -0.0000 -0.0067 0.2776 -0.0059 -0.1464 -0.0151 -0.0470 -0.4689 0.2395 -0.0064 0.0810 -0.2103 -0.1736 0.0130 -0.1112 -0.1682 0.0006 -0.0916 0.3951 -0.0685 0.0423 -0.4282 0.2848 0.1187 0.2021 -0.0971 0.0101 235. (0.00011) RY*(11) C 9 s( 7.56%)p 7.05( 53.29%)d 5.18( 39.15%) -0.0000 0.0176 0.2412 -0.1199 0.0522 -0.0058 0.0901 0.0697 0.5332 0.0016 0.0222 0.3814 0.1168 -0.0026 -0.0212 -0.1330 0.2406 0.1706 -0.0366 -0.2543 -0.0885 -0.0009 -0.0318 0.3060 -0.2763 0.3197 -0.1239 236. (0.00009) RY*(12) C 9 s( 39.17%)p 0.77( 30.16%)d 0.78( 30.67%) 237. (0.00007) RY*(13) C 9 s( 5.68%)p 3.92( 22.25%)d12.69( 72.07%) 238. (0.00005) RY*(14) C 9 s( 1.46%)p28.71( 42.06%)d38.55( 56.48%) 239. (0.00004) RY*(15) C 9 s( 24.69%)p 1.73( 42.61%)d 1.32( 32.70%) 240. (0.00003) RY*(16) C 9 s( 1.89%)p12.10( 22.85%)d39.86( 75.26%) 241. (0.00003) RY*(17) C 9 s( 8.15%)p 2.17( 17.72%)d 9.10( 74.13%) 242. (0.00000) RY*(18) C 9 s( 1.66%)p 3.02( 5.00%)d56.38( 93.35%) 243. (0.00001) RY*(19) C 9 s( 0.55%)p99.99( 92.06%)d13.46( 7.39%) 244. (0.00000) RY*(20) C 9 s( 89.74%)p 0.10( 9.04%)d 0.01( 1.22%) 245. (0.00001) RY*(21) C 9 s( 2.68%)p18.71( 50.13%)d17.61( 47.19%) 246. (0.00000) RY*(22) C 9 s( 2.34%)p 0.84( 1.97%)d40.94( 95.69%) 247. (0.00176) RY*( 1) H 10 s( 99.91%)p 0.00( 0.09%) -0.0035 0.9995 0.0003 -0.0068 0.0026 -0.0290 248. (0.00019) RY*( 2) H 10 s( 49.04%)p 1.04( 50.96%) 0.0012 -0.0174 0.7001 0.2303 -0.1464 -0.6597 249. (0.00017) RY*( 3) H 10 s( 41.44%)p 1.41( 58.56%) 0.0084 0.0150 0.6435 -0.4122 -0.2502 0.5942 250. (0.00007) RY*( 4) H 10 s( 8.45%)p10.84( 91.55%) 251. (0.00004) RY*( 5) H 10 s( 1.21%)p81.75( 98.79%) 252. (0.01857) RY*( 1) N 11 s( 0.00%)p 1.00( 97.25%)d 0.03( 2.74%) -0.0000 0.0001 0.0062 -0.0028 0.0000 -0.0487 -0.7444 0.0214 0.0140 -0.0405 -0.6234 0.0273 0.0137 -0.0113 -0.1553 0.0061 0.0029 -0.0115 -0.0019 -0.0208 0.0026 -0.0529 -0.0000 0.1538 0.0108 -0.0164 0.0007 253. (0.00923) RY*( 2) N 11 s( 8.77%)p 6.23( 54.67%)d 4.17( 36.56%) 0.0000 0.0466 0.2239 0.1881 -0.0038 0.0304 0.4325 0.1814 -0.0103 -0.0337 -0.4586 -0.1998 0.0134 -0.0120 -0.2563 -0.0897 0.0156 -0.5415 -0.0277 -0.1920 -0.0267 -0.0436 0.0474 -0.0829 0.0022 0.1419 -0.0530 254. (0.00737) RY*( 3) N 11 s( 0.01%)p 1.00( 0.83%)d99.99( 99.16%) -0.0000 -0.0033 0.0076 0.0001 -0.0017 -0.0021 0.0388 0.0501 -0.0119 0.0213 -0.0300 0.0315 -0.0099 -0.0390 0.0128 -0.0026 -0.0008 -0.2212 0.0072 0.7019 -0.0159 0.5121 -0.0041 0.3541 -0.0385 0.2462 -0.0055 255. (0.00375) RY*( 4) N 11 s( 30.38%)p 0.99( 29.95%)d 1.31( 39.66%) -0.0000 0.0342 0.5449 -0.0661 -0.0371 0.0104 0.3245 -0.1580 -0.0248 -0.0133 -0.3141 0.1652 0.0258 -0.0043 -0.1804 0.0947 0.0136 0.5507 -0.0115 0.1486 0.0016 0.0196 -0.0224 0.1235 -0.0053 -0.2316 0.0359 256. (0.00332) RY*( 5) N 11 s( 0.06%)p47.33( 3.05%)d99.99( 96.89%) -0.0000 0.0021 0.0238 -0.0077 -0.0034 0.0167 -0.0973 0.0281 0.0055 0.0142 -0.1343 0.0252 0.0036 0.0020 -0.0291 0.0125 0.0009 0.1157 -0.0055 0.1993 -0.0027 0.3452 -0.0112 -0.8862 0.0542 0.0909 0.0012 257. (0.00196) RY*( 6) N 11 s( 2.76%)p27.43( 75.59%)d 7.86( 21.66%) 0.0000 -0.0002 0.1016 0.1295 0.0219 0.0099 -0.1458 -0.0751 -0.0114 -0.0171 0.3596 0.0882 0.0331 0.0254 -0.7472 0.1570 -0.0816 0.0964 -0.0142 -0.1119 -0.0273 0.0252 0.0614 0.0302 0.0074 0.4228 -0.0983 258. (0.00053) RY*( 7) N 11 s( 56.47%)p 0.57( 32.06%)d 0.20( 11.47%) 0.0000 -0.0263 0.7412 -0.0877 0.0836 0.0328 -0.2985 0.1437 -0.0704 -0.0346 0.3001 -0.1955 0.0813 -0.0216 0.2343 -0.0749 0.0878 -0.1796 0.0126 0.1259 0.0219 -0.2227 -0.0299 -0.0729 0.0199 0.0946 -0.0273 259. (0.00016) RY*( 8) N 11 s( 2.11%)p 8.57( 18.06%)d37.87( 79.83%) 0.0000 -0.0208 0.1336 -0.0017 -0.0529 0.0047 -0.1137 0.0366 0.0840 -0.0109 0.1706 -0.2922 0.0725 0.0062 -0.1754 -0.0233 -0.0895 -0.1040 0.0983 -0.3053 0.0987 0.5858 -0.2408 0.0906 0.0378 -0.4813 0.1802 260. (0.00011) RY*( 9) N 11 s( 0.63%)p99.99( 84.90%)d23.15( 14.47%) 0.0000 -0.0051 0.0745 0.0213 -0.0148 0.0101 -0.0210 0.6145 -0.3247 0.0023 0.0474 0.5046 -0.2743 0.0005 0.0271 0.1486 -0.1026 -0.0361 0.0435 -0.1350 0.1848 0.1023 0.1424 0.0087 -0.2021 -0.0997 0.0867 261. (0.00004) RY*(10) N 11 s( 4.06%)p11.48( 46.58%)d12.16( 49.36%) 262. (0.00005) RY*(11) N 11 s( 0.90%)p18.88( 17.07%)d90.71( 82.02%) 263. (0.00003) RY*(12) N 11 s( 59.41%)p 0.29( 16.95%)d 0.40( 23.64%) 264. (0.00000) RY*(13) N 11 s( 1.53%)p58.97( 90.48%)d 5.21( 7.99%) 265. (0.00001) RY*(14) N 11 s( 0.36%)p 3.49( 1.27%)d99.99( 98.37%) 266. (0.00000) RY*(15) N 11 s( 1.49%)p63.15( 93.89%)d 3.11( 4.62%) 267. (0.00000) RY*(16) N 11 s( 0.32%)p 6.24( 2.01%)d99.99( 97.67%) 268. (0.00000) RY*(17) N 11 s( 98.59%)p 0.00( 0.28%)d 0.01( 1.14%) 269. (0.00000) RY*(18) N 11 s( 2.58%)p 2.04( 5.26%)d35.67( 92.16%) 270. (0.00000) RY*(19) N 11 s( 3.49%)p26.93( 94.08%)d 0.69( 2.42%) 271. (0.00000) RY*(20) N 11 s( 0.53%)p99.99( 95.84%)d 6.82( 3.63%) 272. (0.00001) RY*(21) N 11 s( 9.11%)p 4.06( 37.01%)d 5.91( 53.88%) 273. (0.00000) RY*(22) N 11 s( 16.49%)p 0.20( 3.31%)d 4.86( 80.20%) 274. (0.00331) RY*( 1) O 12 s( 12.48%)p 6.81( 85.00%)d 0.20( 2.53%) -0.0000 0.0048 0.3499 0.0484 -0.0004 -0.0131 0.2399 0.0234 0.0757 0.0055 -0.8113 0.0027 0.0174 0.0045 -0.3566 0.0142 -0.0029 -0.0850 -0.0679 -0.0384 -0.0339 0.0364 -0.0203 0.0320 0.0470 -0.0749 0.0157 275. (0.00195) RY*( 2) O 12 s( 0.58%)p99.99( 94.96%)d 7.69( 4.46%) -0.0000 0.0007 0.0747 -0.0148 -0.0006 -0.0004 0.0764 -0.0277 0.0136 -0.0080 -0.3430 0.0809 -0.0056 0.0154 0.8944 -0.1324 0.0267 -0.0134 -0.0510 0.0627 0.1400 0.1001 0.0243 0.0549 0.0197 0.0646 -0.0101 276. (0.00062) RY*( 3) O 12 s( 47.07%)p 0.81( 38.13%)d 0.31( 14.80%) 0.0000 -0.0054 0.5624 0.3928 -0.0050 0.0013 0.3665 0.0857 0.2413 0.0154 0.3322 -0.2429 0.0341 0.0058 0.0666 -0.0787 0.0042 0.3189 0.0079 0.1294 -0.0132 0.0720 0.0040 -0.1400 0.0240 -0.0525 -0.0344 277. (0.00022) RY*( 4) O 12 s( 44.92%)p 0.64( 28.70%)d 0.59( 26.38%) 0.0000 -0.0007 0.5105 -0.4338 -0.0216 0.0008 -0.2117 -0.1154 0.1598 0.0025 0.1390 0.3789 0.0546 -0.0048 -0.0098 0.1919 0.0220 0.2146 -0.1155 -0.0375 -0.0419 -0.0616 -0.0078 0.4095 -0.1105 0.1321 0.0039 278. (0.00014) RY*( 5) O 12 s( 12.45%)p 4.51( 56.14%)d 2.52( 31.41%) -0.0000 0.0165 0.3440 -0.0758 0.0123 -0.0614 -0.6584 0.0599 0.0454 -0.0166 -0.0617 -0.3296 -0.0360 -0.0007 0.0141 -0.0646 0.0102 -0.1942 0.0165 -0.0149 -0.0195 0.1626 -0.0266 -0.4245 0.0626 0.2490 -0.0471 279. (0.00010) RY*( 6) O 12 s( 16.87%)p 3.83( 64.70%)d 1.09( 18.43%) 280. (0.00007) RY*( 7) O 12 s( 7.89%)p 2.87( 22.65%)d 8.80( 69.46%) 281. (0.00002) RY*( 8) O 12 s( 1.31%)p21.05( 27.60%)d54.20( 71.08%) 282. (0.00002) RY*( 9) O 12 s( 11.99%)p 6.79( 81.44%)d 0.55( 6.56%) 283. (0.00001) RY*(10) O 12 s( 1.78%)p52.59( 93.41%)d 2.71( 4.81%) 284. (0.00001) RY*(11) O 12 s( 9.33%)p 2.38( 22.24%)d 7.33( 68.42%) 285. (0.00002) RY*(12) O 12 s( 9.18%)p 0.98( 9.02%)d 8.91( 81.80%) 286. (0.00000) RY*(13) O 12 s( 99.82%)p 0.00( 0.12%)d 0.00( 0.05%) 287. (0.00000) RY*(14) O 12 s( 1.25%)p 4.37( 5.45%)d74.85( 93.30%) 288. (0.00000) RY*(15) O 12 s( 2.35%)p 3.24( 7.62%)d38.25( 90.03%) 289. (0.00000) RY*(16) O 12 s( 0.82%)p 2.77( 2.27%)d99.99( 96.91%) 290. (0.00000) RY*(17) O 12 s( 13.86%)p 5.02( 69.62%)d 1.19( 16.51%) 291. (0.00000) RY*(18) O 12 s( 0.05%)p27.34( 1.38%)d99.99( 98.57%) 292. (0.00000) RY*(19) O 12 s( 5.32%)p16.44( 87.51%)d 1.35( 7.17%) 293. (0.00000) RY*(20) O 12 s( 0.31%)p11.51( 3.54%)d99.99( 96.15%) 294. (0.00000) RY*(21) O 12 s( 0.24%)p99.99( 98.53%)d 5.12( 1.23%) 295. (0.00000) RY*(22) O 12 s( 0.07%)p14.42( 1.07%)d99.99( 98.86%) 296. (0.00345) RY*( 1) O 13 s( 14.94%)p 5.52( 82.54%)d 0.17( 2.51%) 0.0000 0.0046 0.3848 0.0360 -0.0007 -0.0043 0.8315 -0.0028 -0.0273 0.0145 -0.2884 -0.0234 -0.0758 0.0066 -0.2064 0.0032 -0.0292 -0.0728 -0.0562 -0.0270 -0.0128 0.0668 0.0175 -0.0463 -0.0580 -0.0686 0.0282 297. (0.00166) RY*( 2) O 13 s( 0.56%)p99.99( 95.02%)d 7.90( 4.42%) -0.0000 -0.0003 0.0721 -0.0200 -0.0005 0.0014 0.0883 -0.0303 0.0008 -0.0003 -0.3126 0.0714 -0.0170 0.0017 0.9060 -0.1294 0.0273 0.0435 0.0008 -0.1292 -0.0414 -0.0460 -0.1125 -0.0268 -0.0505 -0.0022 -0.0767 298. (0.00061) RY*( 3) O 13 s( 48.96%)p 0.75( 36.56%)d 0.30( 14.47%) 0.0000 -0.0045 0.6074 0.3474 -0.0054 -0.0161 -0.3967 0.2391 -0.0763 0.0036 -0.2506 -0.0933 -0.2463 0.0038 -0.0807 -0.0362 -0.0707 0.2776 0.0089 0.0613 0.0053 -0.0644 0.0301 0.2219 -0.0150 -0.0945 -0.0197 299. (0.00022) RY*( 4) O 13 s( 49.21%)p 0.62( 30.67%)d 0.41( 20.12%) 0.0000 0.0019 0.5311 -0.4579 -0.0183 0.0044 -0.1064 -0.3681 -0.0460 0.0064 0.3322 0.1360 -0.1030 -0.0032 0.0530 0.1229 -0.0179 0.1937 -0.1327 -0.0145 -0.0045 0.1062 -0.0162 -0.3101 0.0534 0.1872 0.0125 300. (0.00015) RY*( 5) O 13 s( 6.93%)p 9.08( 62.92%)d 4.35( 30.15%) 0.0000 0.0156 0.2405 -0.1047 0.0160 0.0243 0.1479 0.4839 0.0735 0.0525 0.5747 -0.0584 -0.0034 0.0165 0.1740 -0.0063 0.0129 -0.2883 0.0389 -0.1762 0.0295 -0.1802 0.0565 0.3554 -0.0823 0.1252 -0.0222 301. (0.00011) RY*( 6) O 13 s( 16.72%)p 3.71( 62.01%)d 1.27( 21.27%) 0.0000 0.0070 0.0920 0.3983 -0.0056 0.0105 0.0097 -0.6537 -0.1997 0.0193 0.2540 -0.2487 -0.0715 0.0057 0.0747 -0.1232 0.0002 -0.2994 0.0713 -0.1188 0.0377 0.0204 -0.0730 0.2652 0.0962 -0.1236 0.0427 302. (0.00006) RY*( 7) O 13 s( 7.36%)p 3.53( 25.99%)d 9.06( 66.65%) 303. (0.00002) RY*( 8) O 13 s( 0.35%)p99.99( 88.50%)d32.20( 11.15%) 304. (0.00002) RY*( 9) O 13 s( 11.07%)p 2.50( 27.68%)d 5.53( 61.25%) 305. (0.00002) RY*(10) O 13 s( 0.41%)p71.19( 29.08%)d99.99( 70.51%) 306. (0.00002) RY*(11) O 13 s( 7.24%)p12.25( 88.71%)d 0.56( 4.05%) 307. (0.00001) RY*(12) O 13 s( 3.44%)p 2.45( 8.41%)d25.65( 88.16%) 308. (0.00000) RY*(13) O 13 s( 99.84%)p 0.00( 0.08%)d 0.00( 0.08%) 309. (0.00000) RY*(14) O 13 s( 0.88%)p 3.94( 3.48%)d99.99( 95.64%) 310. (0.00000) RY*(15) O 13 s( 14.05%)p 5.36( 75.28%)d 0.76( 10.68%) 311. (0.00000) RY*(16) O 13 s( 0.01%)p68.13( 1.02%)d99.99( 98.97%) 312. (0.00000) RY*(17) O 13 s( 3.68%)p 2.23( 8.20%)d23.93( 88.12%) 313. (0.00000) RY*(18) O 13 s( 0.43%)p 4.95( 2.15%)d99.99( 97.42%) 314. (0.00000) RY*(19) O 13 s( 11.04%)p 6.34( 70.04%)d 1.71( 18.92%) 315. (0.00000) RY*(20) O 13 s( 1.78%)p 4.18( 7.45%)d50.93( 90.77%) 316. (0.00000) RY*(21) O 13 s( 1.01%)p93.20( 94.23%)d 4.71( 4.76%) 317. (0.00000) RY*(22) O 13 s( 0.04%)p27.89( 1.08%)d99.99( 98.89%) 318. (0.00104) RY*( 1) H 14 s( 95.38%)p 0.05( 4.62%) -0.0028 0.9766 -0.0003 -0.1216 0.1365 -0.1132 319. (0.00021) RY*( 2) H 14 s( 0.04%)p99.99( 99.96%) 0.0002 -0.0103 0.0184 -0.7290 -0.6739 -0.1185 320. (0.00012) RY*( 3) H 14 s( 5.89%)p15.97( 94.11%) 0.0105 -0.0738 0.2310 -0.5670 0.5164 0.5941 321. (0.00006) RY*( 4) H 14 s( 84.25%)p 0.19( 15.75%) 322. (0.00004) RY*( 5) H 14 s( 14.48%)p 5.91( 85.52%) 323. (0.00086) RY*( 1) H 15 s( 98.83%)p 0.01( 1.17%) -0.0025 0.9941 -0.0019 -0.0552 0.0927 -0.0106 324. (0.00018) RY*( 2) H 15 s( 49.18%)p 1.03( 50.82%) 0.0072 0.0036 0.7012 0.2134 0.1782 0.6564 325. (0.00015) RY*( 3) H 15 s( 32.31%)p 2.09( 67.69%) 0.0053 0.0217 0.5680 0.3966 -0.0669 -0.7177 326. (0.00003) RY*( 4) H 15 s( 1.68%)p58.43( 98.32%) 327. (0.00003) RY*( 5) H 15 s( 18.05%)p 4.54( 81.95%) 328. (0.00045) RY*( 1) H 16 s( 98.23%)p 0.02( 1.77%) -0.0036 0.9910 -0.0165 -0.0677 -0.1146 0.0046 329. (0.00019) RY*( 2) H 16 s( 0.04%)p99.99( 99.96%) 0.0002 0.0062 0.0189 0.1877 -0.0984 -0.9771 330. (0.00017) RY*( 3) H 16 s( 90.20%)p 0.11( 9.80%) 0.0054 0.0571 0.9480 0.1092 0.2932 0.0102 331. (0.00003) RY*( 4) H 16 s( 10.06%)p 8.94( 89.94%) 332. (0.00004) RY*( 5) H 16 s( 1.52%)p64.90( 98.48%) 333. (0.00046) RY*( 1) H 17 s( 99.95%)p 0.00( 0.05%) -0.0011 0.9997 0.0013 0.0027 0.0086 0.0211 334. (0.00015) RY*( 2) H 17 s( 7.27%)p12.76( 92.73%) 0.0017 -0.0207 0.2688 -0.2167 0.1718 0.9224 335. (0.00014) RY*( 3) H 17 s( 71.22%)p 0.40( 28.78%) 0.0093 0.0038 0.8438 -0.1834 0.3575 -0.3555 336. (0.00005) RY*( 4) H 17 s( 14.50%)p 5.89( 85.50%) 337. (0.00004) RY*( 5) H 17 s( 7.10%)p13.07( 92.90%) 338. (0.00069) RY*( 1) H 18 s( 1.20%)p82.28( 98.80%) 0.0001 0.0783 0.0767 -0.0886 0.3809 0.9138 339. (0.00048) RY*( 2) H 18 s( 97.17%)p 0.03( 2.83%) -0.0028 0.9857 0.0003 0.1115 0.0717 -0.1036 340. (0.00015) RY*( 3) H 18 s( 14.22%)p 6.03( 85.78%) 0.0044 -0.1415 0.3495 0.6264 0.6441 -0.2249 341. (0.00006) RY*( 4) H 18 s( 61.95%)p 0.61( 38.05%) 342. (0.00003) RY*( 5) H 18 s( 25.51%)p 2.92( 74.49%) 343. (0.00249) RY*( 1) O 19 s( 0.31%)p99.99( 97.13%)d 8.11( 2.55%) 0.0000 -0.0033 0.0477 0.0290 -0.0045 -0.0119 0.9048 0.0090 0.0173 -0.0124 0.3801 -0.0041 -0.0500 0.0050 0.0370 0.0544 0.0255 -0.0078 -0.0563 0.0009 0.0500 -0.0222 0.0419 -0.0632 0.1153 0.0153 -0.0046 344. (0.00109) RY*( 2) O 19 s( 1.02%)p92.02( 93.57%)d 5.33( 5.42%) 0.0000 0.0016 0.1002 0.0116 0.0007 -0.0010 -0.2014 0.0426 0.0007 0.0068 0.3636 0.0922 -0.0019 0.0012 0.8392 0.2192 -0.0181 -0.0404 0.0637 -0.1366 0.0807 0.0134 -0.0672 0.0516 0.0295 -0.0523 0.1110 345. (0.00039) RY*( 3) O 19 s( 58.95%)p 0.59( 34.66%)d 0.11( 6.39%) 0.0000 0.0003 0.7313 -0.2337 -0.0073 0.0033 0.1502 0.1889 0.0148 0.0121 -0.4205 -0.2846 -0.0330 -0.0067 0.1441 0.0850 0.0330 -0.0063 0.0513 0.0965 -0.0642 0.1172 0.0344 0.1804 -0.0107 0.0082 -0.0119 346. (0.00025) RY*( 4) O 19 s( 17.94%)p 3.11( 55.83%)d 1.46( 26.23%) 0.0000 0.0089 0.3446 0.2453 -0.0189 0.0121 -0.2153 0.0923 0.0007 0.0318 0.5969 -0.0431 -0.0547 -0.0156 -0.3656 -0.0662 0.0530 -0.1200 0.0568 0.0577 -0.0386 0.1630 -0.0032 0.4559 -0.0474 -0.0562 -0.0059 347. (0.00016) RY*( 5) O 19 s( 2.93%)p15.03( 43.97%)d18.15( 53.10%) 0.0000 0.0009 0.1526 0.0740 -0.0220 -0.0192 -0.1701 0.5455 -0.0079 -0.0164 0.1446 -0.1466 -0.1880 0.0050 -0.1327 0.0382 0.1253 -0.0127 -0.0543 -0.3037 0.0856 -0.1476 0.0724 -0.5317 0.1921 0.2701 -0.0938 348. (0.00009) RY*( 6) O 19 s( 7.89%)p 1.68( 13.27%)d 9.99( 78.84%) 349. (0.00007) RY*( 7) O 19 s( 6.10%)p 1.25( 7.65%)d14.13( 86.24%) 350. (0.00007) RY*( 8) O 19 s( 33.41%)p 1.33( 44.55%)d 0.66( 22.04%) 351. (0.00003) RY*( 9) O 19 s( 8.20%)p 3.50( 28.71%)d 7.70( 63.10%) 352. (0.00003) RY*(10) O 19 s( 11.57%)p 7.37( 85.30%)d 0.27( 3.12%) 353. (0.00000) RY*(11) O 19 s( 2.52%)p37.36( 94.25%)d 1.28( 3.22%) 354. (0.00000) RY*(12) O 19 s( 0.09%)p99.99( 95.27%)d48.79( 4.63%) 355. (0.00001) RY*(13) O 19 s( 40.16%)p 0.70( 27.95%)d 0.79( 31.89%) 356. (0.00000) RY*(14) O 19 s( 0.61%)p 2.23( 1.36%)d99.99( 98.03%) 357. (0.00000) RY*(15) O 19 s( 99.79%)p 0.00( 0.16%)d 0.00( 0.05%) 358. (0.00000) RY*(16) O 19 s( 0.06%)p12.20( 0.76%)d99.99( 99.17%) 359. (0.00000) RY*(17) O 19 s( 2.79%)p26.71( 74.47%)d 8.16( 22.75%) 360. (0.00000) RY*(18) O 19 s( 0.88%)p 1.48( 1.30%)d99.99( 97.83%) 361. (0.00000) RY*(19) O 19 s( 1.89%)p48.95( 92.66%)d 2.88( 5.45%) 362. (0.00000) RY*(20) O 19 s( 1.31%)p 2.06( 2.70%)d73.27( 95.99%) 363. (0.00000) RY*(21) O 19 s( 1.61%)p 2.22( 3.57%)d58.92( 94.82%) 364. (0.00000) RY*(22) O 19 s( 0.02%)p99.99( 2.21%)d99.99( 97.77%) 365. (0.00062) RY*( 1) H 20 s( 94.99%)p 0.05( 5.01%) -0.0024 0.9746 -0.0072 0.2144 0.0631 -0.0112 366. (0.00013) RY*( 2) H 20 s( 1.14%)p86.44( 98.86%) 0.0004 -0.0061 0.1068 0.0860 -0.3502 -0.9266 367. (0.00011) RY*( 3) H 20 s( 47.53%)p 1.10( 52.47%) 0.0065 -0.0354 0.6884 0.3601 -0.5422 0.3179 368. (0.00009) RY*( 4) H 20 s( 33.23%)p 2.01( 66.77%) 369. (0.00002) RY*( 5) H 20 s( 23.13%)p 3.32( 76.87%) 370. (0.00059) RY*( 1) H 21 s( 92.69%)p 0.08( 7.31%) -0.0039 0.9627 -0.0061 0.2072 -0.1003 -0.1417 371. (0.00015) RY*( 2) H 21 s( 68.52%)p 0.46( 31.48%) 0.0001 0.0279 0.8273 0.0531 -0.3201 0.4577 372. (0.00011) RY*( 3) H 21 s( 3.65%)p26.42( 96.35%) 0.0023 -0.0763 0.1750 0.7239 0.6597 0.0657 373. (0.00009) RY*( 4) H 21 s( 27.60%)p 2.62( 72.40%) 374. (0.00002) RY*( 5) H 21 s( 7.56%)p12.23( 92.44%) 375. (0.00068) RY*( 1) H 22 s( 95.37%)p 0.05( 4.63%) -0.0037 0.9765 -0.0022 0.1023 0.0054 0.1893 376. (0.00015) RY*( 2) H 22 s( 67.16%)p 0.49( 32.84%) -0.0001 0.0190 0.8193 0.0001 -0.5685 -0.0724 377. (0.00010) RY*( 3) H 22 s( 3.55%)p27.16( 96.45%) 0.0010 -0.0403 0.1841 0.8922 0.2998 -0.2804 378. (0.00007) RY*( 4) H 22 s( 29.40%)p 2.40( 70.60%) 379. (0.00003) RY*( 5) H 22 s( 4.54%)p21.01( 95.46%) 380. (0.04654) BD*( 1) C 1 - C 2 ( 50.83%) 0.7130* C 1 s( 27.03%)p 2.69( 72.79%)d 0.01( 0.18%) 0.0003 0.5197 0.0105 -0.0038 0.0004 0.8423 -0.0140 -0.0099 -0.0003 -0.0265 0.0029 -0.0004 -0.0008 0.1320 -0.0042 -0.0015 -0.0001 0.0011 -0.0013 0.0102 0.0006 0.0017 -0.0012 0.0369 -0.0010 -0.0194 -0.0001 ( 49.17%) -0.7012* C 2 s( 38.51%)p 1.60( 61.46%)d 0.00( 0.03%) -0.0001 0.6201 0.0237 0.0009 0.0018 -0.7747 -0.0172 0.0080 0.0030 0.0124 0.0148 -0.0042 0.0019 -0.1165 -0.0083 0.0033 0.0000 -0.0046 -0.0004 0.0055 -0.0005 0.0043 0.0005 0.0142 -0.0045 -0.0038 0.0020 381. (0.00277) BD*( 1) C 1 - H 20 ( 37.39%) 0.6115* C 1 s( 25.07%)p 2.99( 74.85%)d 0.00( 0.08%) 0.0001 -0.5007 0.0019 -0.0040 -0.0005 0.3653 -0.0096 0.0051 -0.0013 0.7548 0.0121 0.0032 -0.0001 -0.2120 -0.0058 0.0004 0.0000 -0.0104 -0.0056 0.0025 0.0021 0.0140 0.0015 0.0157 0.0050 0.0133 0.0009 ( 62.61%) -0.7912* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0002 -0.0004 -0.0058 -0.0139 0.0043 382. (0.00485) BD*( 1) C 1 - H 21 ( 38.45%) 0.6201* C 1 s( 23.77%)p 3.20( 76.10%)d 0.01( 0.12%) 0.0001 -0.4876 0.0030 -0.0007 0.0004 0.3561 -0.0166 0.0035 -0.0011 -0.6316 -0.0095 -0.0005 -0.0006 -0.4846 -0.0029 -0.0005 -0.0013 0.0099 0.0043 0.0020 0.0069 -0.0285 -0.0005 0.0158 -0.0001 0.0016 -0.0012 ( 61.55%) -0.7846* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0001 -0.0067 0.0100 0.0083 383. (0.00475) BD*( 1) C 1 - H 22 ( 38.62%) 0.6214* C 1 s( 24.10%)p 3.14( 75.77%)d 0.01( 0.12%) -0.0001 0.4909 -0.0026 -0.0009 -0.0005 -0.1655 0.0173 -0.0046 0.0014 0.1704 0.0078 -0.0012 -0.0004 -0.8372 -0.0032 -0.0004 -0.0010 -0.0023 0.0005 -0.0034 0.0064 -0.0162 0.0015 0.0018 -0.0020 0.0296 0.0040 ( 61.38%) -0.7835* H 22 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0000 0.0039 -0.0018 0.0140 384. (0.09315) BD*( 1) C 2 - N 3 ( 64.43%) 0.8027* C 2 s( 28.68%)p 2.48( 71.21%)d 0.00( 0.11%) 0.0001 0.5355 -0.0030 0.0027 -0.0011 0.4773 0.0025 -0.0025 -0.0046 0.6436 -0.0222 -0.0000 -0.0042 -0.2633 0.0145 -0.0001 0.0021 0.0240 -0.0043 -0.0118 0.0002 -0.0112 0.0042 -0.0103 0.0015 -0.0088 0.0030 ( 35.57%) -0.5964* N 3 s( 35.49%)p 1.81( 64.38%)d 0.00( 0.13%) -0.0001 0.5958 -0.0005 -0.0002 0.0001 -0.4130 0.0140 0.0033 0.0018 -0.6296 -0.0038 0.0047 0.0007 0.2767 0.0018 -0.0015 -0.0002 0.0188 0.0020 -0.0090 -0.0010 -0.0233 0.0017 -0.0103 -0.0014 -0.0125 0.0011 385. (0.01454) BD*( 1) C 2 - O 19 ( 65.13%) 0.8070* C 2 s( 32.80%)p 2.05( 67.10%)d 0.00( 0.10%) 0.0000 0.5716 -0.0350 -0.0036 -0.0025 0.3877 -0.0141 -0.0038 -0.0012 -0.5955 0.0489 0.0061 -0.0028 0.4034 -0.0269 -0.0030 0.0021 -0.0210 0.0040 0.0135 -0.0027 -0.0172 0.0054 -0.0066 0.0020 -0.0038 0.0027 ( 34.87%) -0.5905* O 19 s( 41.74%)p 1.38( 57.72%)d 0.01( 0.54%) 0.0000 0.6460 -0.0094 -0.0033 -0.0002 -0.3513 0.0090 -0.0005 0.0006 0.5910 -0.0097 0.0021 -0.0014 -0.3228 0.0051 -0.0016 0.0008 -0.0437 -0.0028 0.0251 0.0018 -0.0443 -0.0023 -0.0259 -0.0010 -0.0138 -0.0007 386. (0.21193) BD*( 2) C 2 - O 19 ( 69.44%) 0.8333* C 2 s( 0.05%)p99.99( 99.79%)d 3.57( 0.16%) -0.0000 -0.0213 0.0002 0.0029 0.0005 -0.1396 -0.0033 -0.0012 -0.0028 0.4757 0.0128 0.0078 0.0073 0.8664 0.0253 0.0169 0.0142 0.0143 0.0029 0.0173 0.0039 -0.0147 0.0010 0.0103 -0.0009 0.0281 0.0028 ( 30.56%) -0.5528* O 19 s( 0.02%)p99.99( 99.56%)d16.88( 0.41%) 0.0000 -0.0152 0.0033 0.0010 -0.0000 -0.0979 0.0017 0.0011 0.0003 0.4438 -0.0046 0.0023 -0.0010 0.8882 -0.0104 0.0047 -0.0018 -0.0156 -0.0003 -0.0190 -0.0006 0.0318 0.0001 -0.0199 0.0001 -0.0458 -0.0001 387. (0.02993) BD*( 1) N 3 - C 4 ( 40.13%) 0.6335* N 3 s( 36.43%)p 1.74( 63.46%)d 0.00( 0.11%) 0.0001 -0.6035 -0.0090 -0.0005 -0.0004 -0.7801 0.0106 0.0078 -0.0019 -0.1104 0.0119 0.0026 0.0000 -0.1163 -0.0031 0.0024 -0.0000 -0.0074 -0.0010 -0.0140 -0.0000 0.0050 -0.0025 -0.0224 -0.0043 0.0178 0.0007 ( 59.87%) -0.7738* C 4 s( 29.46%)p 2.39( 70.47%)d 0.00( 0.08%) 0.0001 -0.5426 0.0134 -0.0025 -0.0003 0.8149 -0.0216 -0.0004 -0.0024 0.1305 0.0069 -0.0015 -0.0005 0.1516 -0.0107 0.0006 -0.0010 -0.0055 0.0033 -0.0067 0.0047 0.0011 0.0025 -0.0167 0.0134 0.0144 -0.0018 388. (0.01354) BD*( 1) N 3 - H 18 ( 29.14%) 0.5398* N 3 s( 27.18%)p 2.67( 72.72%)d 0.00( 0.10%) -0.0003 0.5214 -0.0043 0.0005 -0.0005 -0.4513 0.0108 -0.0033 0.0008 0.6571 0.0000 0.0027 -0.0005 -0.3025 0.0063 -0.0036 -0.0001 -0.0169 -0.0056 0.0069 0.0017 -0.0138 -0.0014 -0.0093 -0.0024 -0.0183 0.0028 ( 70.86%) -0.8418* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0033 -0.0003 0.0142 -0.0169 0.0080 389. (0.02406) BD*( 1) C 4 - C 5 ( 48.67%) 0.6977* C 4 s( 34.21%)p 1.92( 65.72%)d 0.00( 0.07%) 0.0000 -0.5849 -0.0035 0.0013 0.0001 -0.2659 -0.0304 0.0046 0.0003 -0.7651 0.0009 0.0030 -0.0009 -0.0097 -0.0037 -0.0004 -0.0002 -0.0100 0.0066 -0.0030 -0.0033 0.0026 0.0020 0.0144 -0.0059 0.0159 0.0048 ( 51.33%) -0.7164* C 5 s( 35.32%)p 1.83( 64.56%)d 0.00( 0.12%) -0.0001 -0.5943 0.0036 -0.0003 -0.0017 0.3138 -0.0282 0.0017 -0.0023 0.7372 0.0046 0.0107 0.0004 -0.0527 -0.0070 -0.0005 -0.0007 -0.0120 -0.0074 -0.0044 0.0029 0.0038 -0.0008 0.0178 0.0067 0.0239 -0.0016 390. (0.02290) BD*( 1) C 4 - C 9 ( 48.40%) 0.6957* C 4 s( 36.09%)p 1.77( 63.85%)d 0.00( 0.05%) -0.0001 -0.6008 -0.0043 0.0010 0.0002 -0.4736 -0.0164 0.0037 -0.0006 0.6265 -0.0089 -0.0030 0.0023 -0.1460 -0.0058 0.0009 -0.0002 0.0138 -0.0098 -0.0040 -0.0014 0.0043 -0.0011 0.0036 -0.0015 0.0137 0.0030 ( 51.60%) -0.7183* C 9 s( 35.90%)p 1.78( 63.95%)d 0.00( 0.15%) -0.0000 -0.5991 -0.0096 -0.0003 -0.0019 0.5324 -0.0235 -0.0035 0.0000 -0.5906 -0.0138 0.0091 -0.0029 0.0799 -0.0077 0.0002 0.0006 0.0254 0.0092 -0.0075 0.0010 0.0023 0.0027 0.0097 0.0006 0.0243 -0.0007 391. (0.21733) BD*( 2) C 4 - C 9 ( 42.82%) 0.6544* C 4 s( 0.01%)p99.99( 99.93%)d 4.10( 0.05%) -0.0003 0.0112 -0.0020 0.0008 -0.0007 0.1998 0.0081 -0.0006 0.0004 -0.0658 0.0054 -0.0029 0.0006 -0.9771 -0.0122 -0.0124 -0.0018 -0.0022 -0.0004 -0.0208 -0.0049 -0.0004 -0.0040 0.0053 0.0014 -0.0049 -0.0008 ( 57.18%) -0.7562* C 9 s( 0.19%)p99.99( 99.68%)d 0.66( 0.13%) -0.0001 0.0440 0.0003 -0.0033 0.0000 0.2048 0.0014 0.0001 -0.0013 0.0075 0.0021 -0.0019 0.0002 -0.9771 0.0024 -0.0104 -0.0033 0.0055 0.0001 0.0029 0.0074 -0.0341 0.0001 -0.0004 -0.0011 -0.0036 0.0035 392. (0.01340) BD*( 1) C 5 - C 6 ( 49.70%) 0.7050* C 5 s( 36.35%)p 1.75( 63.55%)d 0.00( 0.09%) 0.0000 -0.6028 0.0152 0.0005 -0.0000 -0.7692 0.0029 -0.0093 0.0005 -0.1676 0.0401 0.0004 0.0018 -0.1185 -0.0037 -0.0022 0.0000 -0.0008 -0.0052 -0.0091 -0.0008 0.0021 -0.0022 -0.0164 -0.0096 0.0212 -0.0016 ( 50.30%) -0.7092* C 6 s( 33.93%)p 1.94( 65.95%)d 0.00( 0.12%) -0.0001 -0.5823 0.0130 0.0009 -0.0001 0.7846 -0.0217 0.0098 -0.0020 0.1574 0.0380 0.0052 0.0007 0.1306 -0.0078 0.0014 -0.0002 -0.0150 -0.0027 -0.0091 -0.0005 0.0003 -0.0021 -0.0141 -0.0099 0.0245 -0.0035 393. (0.01057) BD*( 1) C 5 - H 17 ( 38.30%) 0.6189* C 5 s( 28.16%)p 2.55( 71.78%)d 0.00( 0.06%) -0.0003 0.5304 0.0152 -0.0001 -0.0016 -0.5276 -0.0173 0.0018 0.0012 0.6389 0.0042 -0.0052 -0.0002 -0.1757 -0.0041 -0.0000 0.0003 -0.0157 -0.0106 0.0071 0.0006 -0.0060 -0.0025 -0.0004 -0.0026 -0.0105 -0.0011 ( 61.70%) -0.7855* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0003 0.0129 -0.0159 0.0041 394. (0.01400) BD*( 1) C 6 - C 7 ( 49.74%) 0.7053* C 6 s( 36.09%)p 1.77( 63.79%)d 0.00( 0.11%) -0.0001 -0.6006 0.0144 -0.0005 0.0002 -0.5311 0.0404 -0.0038 0.0008 0.5689 0.0148 0.0104 0.0003 -0.1737 0.0055 -0.0020 -0.0003 0.0169 0.0109 -0.0079 -0.0005 0.0099 0.0010 0.0089 0.0003 0.0221 -0.0025 ( 50.26%) -0.7089* C 7 s( 37.24%)p 1.68( 62.64%)d 0.00( 0.11%) -0.0000 -0.6100 0.0180 -0.0003 -0.0010 0.5014 0.0195 0.0110 0.0017 -0.5936 0.0408 -0.0031 -0.0007 0.1431 -0.0019 0.0019 0.0010 0.0211 0.0096 -0.0074 -0.0012 0.0080 0.0015 -0.0038 0.0022 0.0213 -0.0021 395. (0.12288) BD*( 2) C 6 - C 7 ( 44.45%) 0.6667* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0000 0.0066 -0.0003 0.0001 -0.0003 0.1898 0.0038 -0.0004 0.0010 -0.1136 0.0022 0.0006 0.0001 -0.9747 -0.0096 0.0111 -0.0047 -0.0046 -0.0003 0.0030 -0.0033 0.0237 0.0012 -0.0026 -0.0007 -0.0048 -0.0010 ( 55.55%) -0.7453* C 7 s( 0.04%)p99.99( 99.87%)d 2.35( 0.09%) -0.0001 0.0196 -0.0005 -0.0021 0.0000 0.1756 -0.0007 -0.0016 0.0002 -0.1077 -0.0026 -0.0002 0.0004 -0.9777 -0.0111 0.0120 -0.0039 0.0026 0.0019 0.0268 -0.0002 -0.0065 -0.0080 -0.0063 0.0010 0.0047 0.0038 396. (0.01409) BD*( 1) C 6 - H 16 ( 37.19%) 0.6098* C 6 s( 29.87%)p 2.35( 70.09%)d 0.00( 0.04%) 0.0004 -0.5461 -0.0220 -0.0002 -0.0000 -0.2510 -0.0045 0.0018 -0.0001 -0.7974 -0.0196 0.0056 0.0013 0.0403 0.0011 -0.0002 -0.0002 -0.0077 -0.0058 0.0010 0.0011 0.0013 0.0004 0.0138 0.0072 0.0088 0.0032 ( 62.81%) -0.7925* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0009 -0.0011 0.0064 0.0197 -0.0010 397. (0.02172) BD*( 1) C 7 - C 8 ( 52.76%) 0.7264* C 7 s( 31.84%)p 2.14( 68.03%)d 0.00( 0.13%) 0.0001 0.5643 -0.0034 -0.0023 0.0001 -0.2541 -0.0259 -0.0069 -0.0008 -0.7822 0.0143 -0.0110 0.0021 0.0520 -0.0109 -0.0001 0.0009 0.0199 0.0032 0.0021 -0.0028 -0.0020 0.0011 -0.0116 -0.0070 -0.0257 0.0035 ( 47.24%) -0.6873* C 8 s( 31.88%)p 2.13( 68.05%)d 0.00( 0.07%) 0.0000 0.5645 0.0137 -0.0038 -0.0004 0.3036 -0.0196 -0.0011 -0.0011 0.7570 -0.0007 -0.0064 -0.0017 -0.1216 0.0000 0.0026 -0.0025 0.0139 0.0049 0.0034 -0.0032 -0.0057 -0.0007 -0.0161 -0.0043 -0.0124 0.0002 398. (0.01188) BD*( 1) C 7 - H 15 ( 36.86%) 0.6071* C 7 s( 30.72%)p 2.25( 69.23%)d 0.00( 0.05%) 0.0003 -0.5540 -0.0161 -0.0018 0.0009 -0.8069 -0.0119 0.0052 0.0022 -0.1465 0.0013 0.0032 -0.0010 -0.1399 -0.0053 0.0019 -0.0002 -0.0050 -0.0034 -0.0089 -0.0010 -0.0001 -0.0020 -0.0137 -0.0095 0.0083 0.0026 ( 63.14%) -0.7946* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 -0.0004 0.0212 0.0038 0.0036 399. (0.01945) BD*( 1) C 8 - C 9 ( 47.56%) 0.6896* C 8 s( 32.25%)p 2.10( 67.68%)d 0.00( 0.07%) -0.0001 -0.5678 -0.0137 0.0020 -0.0002 0.7614 -0.0019 -0.0066 -0.0019 0.1609 -0.0187 -0.0001 -0.0009 0.2659 -0.0029 -0.0040 0.0024 -0.0073 -0.0033 -0.0124 -0.0025 0.0025 -0.0027 -0.0169 -0.0060 0.0115 -0.0015 ( 52.44%) -0.7242* C 9 s( 32.48%)p 2.07( 67.39%)d 0.00( 0.12%) 0.0000 -0.5698 -0.0118 0.0007 -0.0001 -0.7829 0.0063 0.0083 0.0008 -0.1530 -0.0291 0.0059 -0.0008 -0.1910 0.0073 0.0023 -0.0020 -0.0158 -0.0023 -0.0130 -0.0010 -0.0050 -0.0005 -0.0146 -0.0082 0.0225 -0.0022 400. (0.18185) BD*( 1) C 8 - N 11 ( 60.85%) 0.7801* C 8 s( 17.86%)p 4.59( 82.00%)d 0.01( 0.14%) -0.0002 0.4226 0.0007 0.0059 0.0010 0.5694 0.0020 0.0040 -0.0019 -0.6016 -0.0043 -0.0036 0.0025 -0.3657 -0.0015 -0.0018 -0.0010 -0.0279 -0.0050 -0.0148 -0.0011 0.0165 -0.0009 -0.0017 -0.0004 -0.0111 0.0026 ( 39.15%) -0.6257* N 11 s( 30.02%)p 2.33( 69.94%)d 0.00( 0.05%) 0.0003 0.5456 0.0502 0.0011 0.0004 -0.5428 -0.0169 0.0150 0.0001 0.5687 0.0193 -0.0159 -0.0002 0.2829 0.0051 -0.0056 0.0003 -0.0204 -0.0003 -0.0069 -0.0012 0.0010 0.0020 -0.0026 0.0002 0.0034 -0.0019 401. (0.01530) BD*( 1) C 8 - H 14 ( 34.29%) 0.5856* C 8 s( 18.07%)p 4.53( 81.81%)d 0.01( 0.12%) 0.0001 -0.4245 0.0227 -0.0040 0.0006 -0.0483 -0.0032 -0.0001 -0.0000 0.1933 0.0039 -0.0000 0.0003 -0.8822 -0.0045 -0.0041 -0.0035 0.0001 0.0004 -0.0013 -0.0005 0.0099 0.0015 0.0011 0.0003 -0.0327 -0.0010 ( 65.71%) -0.8106* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0001 -0.0001 -0.0003 -0.0036 0.0205 402. (0.01259) BD*( 1) C 9 - H 10 ( 35.36%) 0.5946* C 9 s( 31.24%)p 2.20( 68.70%)d 0.00( 0.05%) -0.0002 0.5588 -0.0149 0.0009 -0.0016 -0.2442 -0.0015 -0.0009 0.0014 -0.7914 -0.0044 -0.0020 0.0029 -0.0321 -0.0009 -0.0003 -0.0005 0.0064 0.0065 0.0053 -0.0031 0.0037 0.0017 -0.0118 -0.0079 -0.0144 -0.0010 ( 64.64%) -0.8040* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0035 -0.0000 0.0083 0.0203 0.0001 403. (0.06959) BD*( 1) N 11 - O 12 ( 51.30%) 0.7163* N 11 s( 33.38%)p 1.99( 66.52%)d 0.00( 0.10%) 0.0000 0.5771 -0.0274 -0.0008 -0.0005 0.7564 -0.0600 -0.0032 -0.0022 0.2505 0.0039 -0.0053 0.0003 -0.1634 0.0034 -0.0054 -0.0006 0.0136 0.0042 -0.0071 0.0004 -0.0031 -0.0004 0.0220 0.0069 -0.0134 -0.0042 ( 48.70%) -0.6978* O 12 s( 24.63%)p 3.04( 74.92%)d 0.02( 0.45%) 0.0000 0.4956 -0.0253 0.0058 -0.0001 -0.8311 0.0272 0.0084 -0.0006 -0.1773 0.0121 0.0021 -0.0007 -0.1612 0.0035 -0.0025 -0.0001 0.0272 0.0024 0.0097 0.0002 0.0016 0.0002 0.0505 0.0035 -0.0331 -0.0021 404. (0.57287) BD*( 2) N 11 - O 12 ( 59.14%) 0.7691* N 11 s( 1.63%)p60.25( 98.16%)d 0.13( 0.21%) 0.0000 -0.1273 0.0092 0.0004 0.0003 -0.2155 0.0068 -0.0029 0.0005 0.3615 0.0086 0.0046 0.0016 -0.8961 -0.0335 -0.0163 -0.0036 0.0099 -0.0005 -0.0396 -0.0005 -0.0154 0.0012 -0.0150 0.0012 0.0001 0.0018 ( 40.86%) -0.6392* O 12 s( 0.76%)p99.99( 98.90%)d 0.45( 0.34%) -0.0000 -0.0872 0.0043 -0.0009 0.0001 0.0424 -0.0034 -0.0031 0.0002 0.3869 -0.0068 0.0023 -0.0005 -0.9150 0.0092 -0.0102 0.0015 -0.0238 -0.0006 0.0524 0.0007 0.0106 0.0009 0.0009 0.0000 0.0026 0.0010 405. (0.06428) BD*( 1) N 11 - O 13 ( 51.40%) 0.7169* N 11 s( 34.91%)p 1.86( 64.99%)d 0.00( 0.10%) -0.0000 -0.5901 0.0297 0.0004 0.0005 0.2858 -0.0042 -0.0070 -0.0003 0.6911 -0.0567 -0.0022 -0.0020 0.2947 -0.0207 0.0016 -0.0002 -0.0151 -0.0057 -0.0100 -0.0021 -0.0177 -0.0036 0.0159 0.0049 0.0065 0.0036 ( 48.60%) -0.6972* O 13 s( 24.99%)p 2.98( 74.55%)d 0.02( 0.45%) -0.0000 -0.4993 0.0253 -0.0053 0.0001 -0.3216 0.0166 0.0027 -0.0007 -0.7938 0.0242 0.0068 -0.0005 -0.1045 0.0057 0.0043 -0.0003 -0.0400 -0.0031 -0.0102 -0.0008 -0.0219 -0.0018 0.0387 0.0024 0.0290 0.0017 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 80.4 357.5 81.2 358.3 1.1 -- -- -- 3. BD ( 1) C 1 - H 21 56.3 119.7 56.1 118.0 1.4 -- -- -- 4. BD ( 1) C 1 - H 22 163.9 134.8 164.6 130.6 1.3 -- -- -- 5. BD ( 1) C 2 - N 3 109.3 57.0 107.6 52.5 4.6 69.5 237.9 1.5 6. BD ( 1) C 2 - O 19 62.5 302.0 60.2 304.2 3.0 115.3 120.4 2.6 7. BD ( 2) C 2 - O 19 62.5 302.0 150.4 286.3 88.8 152.9 282.1 88.2 8. BD ( 1) N 3 - C 4 80.5 8.4 81.4 7.2 1.5 99.9 189.7 1.4 10. BD ( 1) C 4 - C 5 91.2 68.0 89.0 69.1 2.4 85.7 249.3 3.4 11. BD ( 1) C 4 - C 9 82.0 310.4 79.1 308.3 3.6 95.3 130.2 2.6 12. BD ( 2) C 4 - C 9 82.0 310.4 167.8 343.2 87.7 168.3 2.2 89.4 13. BD ( 1) C 5 - C 6 81.1 12.4 81.0 9.2 3.2 98.8 194.6 2.2 14. BD ( 1) C 5 - H 17 101.8 129.2 102.1 130.4 1.1 -- -- -- 15. BD ( 1) C 6 - C 7 78.5 311.6 77.6 309.7 2.0 100.6 133.8 2.4 16. BD ( 2) C 6 - C 7 78.5 311.6 167.1 330.3 89.3 168.2 327.6 89.8 18. BD ( 1) C 7 - C 8 85.9 250.1 87.1 249.7 1.2 98.6 69.4 4.6 20. BD ( 1) C 8 - C 9 104.8 191.4 108.9 190.6 4.1 76.9 13.0 2.3 21. BD ( 1) C 8 - N 11 110.6 313.4 113.9 313.4 3.3 -- -- -- 23. BD ( 1) C 9 - H 10 95.2 253.4 92.3 252.9 2.9 -- -- -- 24. BD ( 1) N 11 - O 12 89.5 16.3 102.7 19.8 13.7 101.1 191.6 11.6 25. BD ( 2) N 11 - O 12 89.5 16.3 24.4 299.3 84.2 22.8 264.6 82.2 26. BD ( 1) N 11 - O 13 106.3 245.4 111.8 246.5 5.6 83.4 68.3 10.1 40. LP ( 1) N 3 -- -- 155.2 287.8 -- -- -- -- 41. LP*( 1) C 5 -- -- 167.6 321.6 -- -- -- -- 42. LP ( 1) O 12 -- -- 87.1 23.6 -- -- -- -- 43. LP ( 2) O 12 -- -- 111.6 288.3 -- -- -- -- 44. LP ( 1) O 13 -- -- 104.8 238.1 -- -- -- -- 45. LP ( 2) O 13 -- -- 103.7 337.8 -- -- -- -- 46. LP ( 3) O 13 -- -- 16.3 301.0 -- -- -- -- 47. LP ( 1) O 19 -- -- 62.6 297.6 -- -- -- -- 48. LP ( 2) O 19 -- -- 96.8 26.2 -- -- -- -- 386. BD*( 2) C 2 - O 19 62.5 302.0 150.4 286.3 88.8 152.9 282.1 88.2 391. BD*( 2) C 4 - C 9 82.0 310.4 167.8 343.2 87.7 168.3 2.2 89.4 395. BD*( 2) C 6 - C 7 78.5 311.6 167.1 330.3 89.3 168.2 327.6 89.8 400. BD*( 1) C 8 - N 11 110.6 313.4 113.9 313.4 3.3 -- -- -- 404. BD*( 2) N 11 - O 12 89.5 16.3 24.4 299.3 84.2 22.8 264.6 82.2 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 / 93. RY*( 1) N 3 0.60 1.58 0.028 1. BD ( 1) C 1 - C 2 / 94. RY*( 2) N 3 0.69 1.43 0.028 1. BD ( 1) C 1 - C 2 /343. RY*( 1) O 19 0.95 1.73 0.036 1. BD ( 1) C 1 - C 2 /385. BD*( 1) C 2 - O 19 1.38 1.27 0.037 1. BD ( 1) C 1 - C 2 /387. BD*( 1) N 3 - C 4 3.74 1.05 0.056 2. BD ( 1) C 1 - H 20 /384. BD*( 1) C 2 - N 3 4.92 0.87 0.060 2. BD ( 1) C 1 - H 20 /385. BD*( 1) C 2 - O 19 0.63 1.11 0.024 3. BD ( 1) C 1 - H 21 /385. BD*( 1) C 2 - O 19 1.70 1.12 0.039 3. BD ( 1) C 1 - H 21 /386. BD*( 2) C 2 - O 19 6.48 0.51 0.054 4. BD ( 1) C 1 - H 22 /385. BD*( 1) C 2 - O 19 3.28 1.12 0.054 4. BD ( 1) C 1 - H 22 /386. BD*( 2) C 2 - O 19 4.06 0.51 0.043 5. BD ( 1) C 2 - N 3 / 49. RY*( 1) C 1 0.82 1.61 0.032 5. BD ( 1) C 2 - N 3 /115. RY*( 1) C 4 1.05 2.10 0.042 5. BD ( 1) C 2 - N 3 /116. RY*( 2) C 4 1.01 2.10 0.041 5. BD ( 1) C 2 - N 3 /343. RY*( 1) O 19 0.59 1.89 0.030 5. BD ( 1) C 2 - N 3 /381. BD*( 1) C 1 - H 20 0.54 1.24 0.023 5. BD ( 1) C 2 - N 3 /387. BD*( 1) N 3 - C 4 1.42 1.21 0.037 5. BD ( 1) C 2 - N 3 /389. BD*( 1) C 4 - C 5 2.37 1.28 0.049 6. BD ( 1) C 2 - O 19 / 71. RY*( 1) C 2 1.55 2.15 0.052 6. BD ( 1) C 2 - O 19 /380. BD*( 1) C 1 - C 2 1.45 1.48 0.042 6. BD ( 1) C 2 - O 19 /388. BD*( 1) N 3 - H 18 1.11 1.47 0.036 7. BD ( 2) C 2 - O 19 /382. BD*( 1) C 1 - H 21 1.50 0.79 0.031 7. BD ( 2) C 2 - O 19 /383. BD*( 1) C 1 - H 22 1.07 0.79 0.026 8. BD ( 1) N 3 - C 4 / 71. RY*( 1) C 2 1.64 1.92 0.050 8. BD ( 1) N 3 - C 4 /137. RY*( 1) C 5 0.77 2.04 0.035 8. BD ( 1) N 3 - C 4 /226. RY*( 2) C 9 0.52 1.92 0.028 8. BD ( 1) N 3 - C 4 /380. BD*( 1) C 1 - C 2 1.12 1.25 0.034 8. BD ( 1) N 3 - C 4 /384. BD*( 1) C 2 - N 3 1.03 1.24 0.032 8. BD ( 1) N 3 - C 4 /389. BD*( 1) C 4 - C 5 1.50 1.32 0.040 8. BD ( 1) N 3 - C 4 /390. BD*( 1) C 4 - C 9 2.26 1.37 0.050 8. BD ( 1) N 3 - C 4 /392. BD*( 1) C 5 - C 6 1.32 1.34 0.037 8. BD ( 1) N 3 - C 4 /399. BD*( 1) C 8 - C 9 1.41 1.25 0.038 9. BD ( 1) N 3 - H 18 / 72. RY*( 2) C 2 0.98 2.30 0.043 9. BD ( 1) N 3 - H 18 / 74. RY*( 4) C 2 0.60 3.21 0.039 9. BD ( 1) N 3 - H 18 /115. RY*( 1) C 4 1.47 1.98 0.048 9. BD ( 1) N 3 - H 18 /385. BD*( 1) C 2 - O 19 3.19 1.31 0.058 9. BD ( 1) N 3 - H 18 /390. BD*( 1) C 4 - C 9 4.05 1.20 0.062 10. BD ( 1) C 4 - C 5 / 93. RY*( 1) N 3 1.01 1.70 0.037 10. BD ( 1) C 4 - C 5 /159. RY*( 1) C 6 1.57 1.95 0.050 10. BD ( 1) C 4 - C 5 /160. RY*( 2) C 6 1.62 1.99 0.051 10. BD ( 1) C 4 - C 5 /225. RY*( 1) C 9 0.89 1.61 0.034 10. BD ( 1) C 4 - C 5 /226. RY*( 2) C 9 0.59 1.83 0.029 10. BD ( 1) C 4 - C 5 /227. RY*( 3) C 9 0.62 1.55 0.028 10. BD ( 1) C 4 - C 5 /384. BD*( 1) C 2 - N 3 2.20 1.15 0.046 10. BD ( 1) C 4 - C 5 /387. BD*( 1) N 3 - C 4 1.38 1.17 0.036 10. BD ( 1) C 4 - C 5 /390. BD*( 1) C 4 - C 9 3.67 1.28 0.061 10. BD ( 1) C 4 - C 5 /392. BD*( 1) C 5 - C 6 1.65 1.25 0.041 10. BD ( 1) C 4 - C 5 /393. BD*( 1) C 5 - H 17 0.50 1.14 0.021 10. BD ( 1) C 4 - C 5 /396. BD*( 1) C 6 - H 16 1.66 1.16 0.039 10. BD ( 1) C 4 - C 5 /402. BD*( 1) C 9 - H 10 2.35 1.18 0.047 11. BD ( 1) C 4 - C 9 / 93. RY*( 1) N 3 0.74 1.71 0.032 11. BD ( 1) C 4 - C 9 /137. RY*( 1) C 5 1.25 1.96 0.044 11. BD ( 1) C 4 - C 9 /203. RY*( 1) C 8 1.08 1.69 0.038 11. BD ( 1) C 4 - C 9 /204. RY*( 2) C 8 1.40 1.64 0.043 11. BD ( 1) C 4 - C 9 /387. BD*( 1) N 3 - C 4 2.10 1.18 0.044 11. BD ( 1) C 4 - C 9 /388. BD*( 1) N 3 - H 18 2.06 1.16 0.044 11. BD ( 1) C 4 - C 9 /389. BD*( 1) C 4 - C 5 3.54 1.25 0.059 11. BD ( 1) C 4 - C 9 /393. BD*( 1) C 5 - H 17 1.79 1.15 0.041 11. BD ( 1) C 4 - C 9 /399. BD*( 1) C 8 - C 9 1.29 1.17 0.035 11. BD ( 1) C 4 - C 9 /400. BD*( 1) C 8 - N 11 1.72 0.89 0.036 11. BD ( 1) C 4 - C 9 /402. BD*( 1) C 9 - H 10 1.10 1.20 0.032 12. BD ( 2) C 4 - C 9 / 41. LP*( 1) C 5 75.66 0.14 0.101 12. BD ( 2) C 4 - C 9 / 46. LP ( 3) O 13 0.87 0.01 0.004 12. BD ( 2) C 4 - C 9 / 94. RY*( 2) N 3 1.01 1.10 0.033 12. BD ( 2) C 4 - C 9 /142. RY*( 6) C 5 0.55 1.14 0.025 12. BD ( 2) C 4 - C 9 /384. BD*( 1) C 2 - N 3 0.54 0.70 0.019 12. BD ( 2) C 4 - C 9 /391. BD*( 2) C 4 - C 9 1.10 0.29 0.017 12. BD ( 2) C 4 - C 9 /400. BD*( 1) C 8 - N 11 2.96 0.43 0.034 12. BD ( 2) C 4 - C 9 /401. BD*( 1) C 8 - H 14 2.83 0.61 0.041 13. BD ( 1) C 5 - C 6 /116. RY*( 2) C 4 2.49 2.05 0.064 13. BD ( 1) C 5 - C 6 /181. RY*( 1) C 7 0.90 1.95 0.038 13. BD ( 1) C 5 - C 6 /182. RY*( 2) C 7 1.49 1.58 0.044 13. BD ( 1) C 5 - C 6 /183. RY*( 3) C 7 0.91 1.64 0.035 13. BD ( 1) C 5 - C 6 /387. BD*( 1) N 3 - C 4 3.40 1.16 0.056 13. BD ( 1) C 5 - C 6 /389. BD*( 1) C 4 - C 5 1.81 1.23 0.042 13. BD ( 1) C 5 - C 6 /393. BD*( 1) C 5 - H 17 0.62 1.14 0.024 13. BD ( 1) C 5 - C 6 /394. BD*( 1) C 6 - C 7 2.64 1.31 0.053 13. BD ( 1) C 5 - C 6 /396. BD*( 1) C 6 - H 16 0.75 1.16 0.026 13. BD ( 1) C 5 - C 6 /398. BD*( 1) C 7 - H 15 2.53 1.16 0.049 14. BD ( 1) C 5 - H 17 /115. RY*( 1) C 4 0.88 1.87 0.036 14. BD ( 1) C 5 - H 17 /116. RY*( 2) C 4 0.74 1.87 0.033 14. BD ( 1) C 5 - H 17 /119. RY*( 5) C 4 0.58 3.18 0.039 14. BD ( 1) C 5 - H 17 /159. RY*( 1) C 6 1.28 1.76 0.043 14. BD ( 1) C 5 - H 17 /387. BD*( 1) N 3 - C 4 0.99 0.98 0.028 14. BD ( 1) C 5 - H 17 /390. BD*( 1) C 4 - C 9 4.33 1.09 0.061 14. BD ( 1) C 5 - H 17 /394. BD*( 1) C 6 - C 7 3.75 1.13 0.058 14. BD ( 1) C 5 - H 17 /396. BD*( 1) C 6 - H 16 0.66 0.98 0.023 15. BD ( 1) C 6 - C 7 /137. RY*( 1) C 5 1.14 1.97 0.042 15. BD ( 1) C 6 - C 7 /138. RY*( 2) C 5 1.56 1.92 0.049 15. BD ( 1) C 6 - C 7 /203. RY*( 1) C 8 1.50 1.70 0.045 15. BD ( 1) C 6 - C 7 /204. RY*( 2) C 8 0.73 1.65 0.031 15. BD ( 1) C 6 - C 7 /392. BD*( 1) C 5 - C 6 2.46 1.27 0.050 15. BD ( 1) C 6 - C 7 /393. BD*( 1) C 5 - H 17 1.87 1.16 0.042 15. BD ( 1) C 6 - C 7 /396. BD*( 1) C 6 - H 16 1.26 1.18 0.034 15. BD ( 1) C 6 - C 7 /397. BD*( 1) C 7 - C 8 1.37 1.18 0.036 15. BD ( 1) C 6 - C 7 /398. BD*( 1) C 7 - H 15 1.01 1.19 0.031 15. BD ( 1) C 6 - C 7 /400. BD*( 1) C 8 - N 11 1.80 0.90 0.037 16. BD ( 2) C 6 - C 7 / 41. LP*( 1) C 5 65.46 0.14 0.097 16. BD ( 2) C 6 - C 7 /395. BD*( 2) C 6 - C 7 1.25 0.30 0.018 16. BD ( 2) C 6 - C 7 /400. BD*( 1) C 8 - N 11 3.57 0.43 0.036 16. BD ( 2) C 6 - C 7 /401. BD*( 1) C 8 - H 14 2.82 0.61 0.040 17. BD ( 1) C 6 - H 16 /137. RY*( 1) C 5 1.43 1.74 0.045 17. BD ( 1) C 6 - H 16 /140. RY*( 4) C 5 0.53 2.14 0.030 17. BD ( 1) C 6 - H 16 /181. RY*( 1) C 7 1.66 1.75 0.048 17. BD ( 1) C 6 - H 16 /389. BD*( 1) C 4 - C 5 3.82 1.03 0.056 17. BD ( 1) C 6 - H 16 /393. BD*( 1) C 5 - H 17 0.60 0.94 0.021 17. BD ( 1) C 6 - H 16 /394. BD*( 1) C 6 - C 7 1.10 1.11 0.031 17. BD ( 1) C 6 - H 16 /397. BD*( 1) C 7 - C 8 4.21 0.95 0.056 17. BD ( 1) C 6 - H 16 /398. BD*( 1) C 7 - H 15 0.52 0.96 0.020 18. BD ( 1) C 7 - C 8 /159. RY*( 1) C 6 1.31 1.92 0.045 18. BD ( 1) C 7 - C 8 /160. RY*( 2) C 6 1.66 1.95 0.051 18. BD ( 1) C 7 - C 8 /226. RY*( 2) C 9 0.93 1.80 0.037 18. BD ( 1) C 7 - C 8 /252. RY*( 1) N 11 0.61 1.74 0.029 18. BD ( 1) C 7 - C 8 /394. BD*( 1) C 6 - C 7 1.39 1.28 0.038 18. BD ( 1) C 7 - C 8 /396. BD*( 1) C 6 - H 16 2.77 1.13 0.050 18. BD ( 1) C 7 - C 8 /399. BD*( 1) C 8 - C 9 1.89 1.13 0.041 18. BD ( 1) C 7 - C 8 /401. BD*( 1) C 8 - H 14 0.73 1.03 0.025 18. BD ( 1) C 7 - C 8 /402. BD*( 1) C 9 - H 10 1.67 1.15 0.039 18. BD ( 1) C 7 - C 8 /405. BD*( 1) N 11 - O 13 1.14 1.16 0.033 19. BD ( 1) C 7 - H 15 /159. RY*( 1) C 6 1.52 1.76 0.046 19. BD ( 1) C 7 - H 15 /161. RY*( 3) C 6 0.60 2.37 0.034 19. BD ( 1) C 7 - H 15 /204. RY*( 2) C 8 1.29 1.44 0.039 19. BD ( 1) C 7 - H 15 /392. BD*( 1) C 5 - C 6 4.27 1.05 0.060 19. BD ( 1) C 7 - H 15 /394. BD*( 1) C 6 - C 7 0.90 1.12 0.028 19. BD ( 1) C 7 - H 15 /396. BD*( 1) C 6 - H 16 0.70 0.97 0.023 19. BD ( 1) C 7 - H 15 /399. BD*( 1) C 8 - C 9 3.36 0.97 0.051 19. BD ( 1) C 7 - H 15 /400. BD*( 1) C 8 - N 11 0.84 0.68 0.022 20. BD ( 1) C 8 - C 9 /115. RY*( 1) C 4 2.39 2.03 0.062 20. BD ( 1) C 8 - C 9 /181. RY*( 1) C 7 0.84 1.92 0.036 20. BD ( 1) C 8 - C 9 /252. RY*( 1) N 11 0.76 1.75 0.033 20. BD ( 1) C 8 - C 9 /387. BD*( 1) N 3 - C 4 4.30 1.14 0.063 20. BD ( 1) C 8 - C 9 /390. BD*( 1) C 4 - C 9 1.44 1.25 0.038 20. BD ( 1) C 8 - C 9 /397. BD*( 1) C 7 - C 8 2.05 1.13 0.043 20. BD ( 1) C 8 - C 9 /398. BD*( 1) C 7 - H 15 1.68 1.14 0.039 20. BD ( 1) C 8 - C 9 /401. BD*( 1) C 8 - H 14 0.87 1.03 0.027 20. BD ( 1) C 8 - C 9 /403. BD*( 1) N 11 - O 12 1.08 1.15 0.032 21. BD ( 1) C 8 - N 11 /274. RY*( 1) O 12 1.96 1.56 0.050 21. BD ( 1) C 8 - N 11 /296. RY*( 1) O 13 2.05 1.57 0.051 21. BD ( 1) C 8 - N 11 /390. BD*( 1) C 4 - C 9 1.22 1.26 0.035 21. BD ( 1) C 8 - N 11 /391. BD*( 2) C 4 - C 9 0.90 0.72 0.024 21. BD ( 1) C 8 - N 11 /394. BD*( 1) C 6 - C 7 0.94 1.30 0.031 21. BD ( 1) C 8 - N 11 /395. BD*( 2) C 6 - C 7 1.17 0.73 0.027 21. BD ( 1) C 8 - N 11 /400. BD*( 1) C 8 - N 11 0.89 0.86 0.026 22. BD ( 1) C 8 - H 14 /182. RY*( 2) C 7 0.58 1.37 0.026 22. BD ( 1) C 8 - H 14 /225. RY*( 1) C 9 0.65 1.40 0.028 22. BD ( 1) C 8 - H 14 /257. RY*( 6) N 11 0.63 1.36 0.027 22. BD ( 1) C 8 - H 14 /390. BD*( 1) C 4 - C 9 0.52 1.06 0.022 22. BD ( 1) C 8 - H 14 /391. BD*( 2) C 4 - C 9 8.74 0.53 0.062 22. BD ( 1) C 8 - H 14 /394. BD*( 1) C 6 - C 7 0.71 1.10 0.026 22. BD ( 1) C 8 - H 14 /395. BD*( 2) C 6 - C 7 8.07 0.53 0.059 22. BD ( 1) C 8 - H 14 /401. BD*( 1) C 8 - H 14 1.21 0.84 0.030 22. BD ( 1) C 8 - H 14 /404. BD*( 2) N 11 - O 12 4.26 0.41 0.042 23. BD ( 1) C 9 - H 10 /116. RY*( 2) C 4 1.53 1.86 0.048 23. BD ( 1) C 9 - H 10 /118. RY*( 4) C 4 0.86 2.28 0.040 23. BD ( 1) C 9 - H 10 /204. RY*( 2) C 8 1.04 1.43 0.035 23. BD ( 1) C 9 - H 10 /387. BD*( 1) N 3 - C 4 0.81 0.97 0.025 23. BD ( 1) C 9 - H 10 /389. BD*( 1) C 4 - C 5 4.45 1.03 0.061 23. BD ( 1) C 9 - H 10 /390. BD*( 1) C 4 - C 9 0.83 1.08 0.027 23. BD ( 1) C 9 - H 10 /397. BD*( 1) C 7 - C 8 3.57 0.95 0.052 23. BD ( 1) C 9 - H 10 /400. BD*( 1) C 8 - N 11 1.06 0.68 0.025 24. BD ( 1) N 11 - O 12 /203. RY*( 1) C 8 1.17 2.04 0.044 24. BD ( 1) N 11 - O 12 /252. RY*( 1) N 11 0.79 2.14 0.037 25. BD ( 2) N 11 - O 12 / 46. LP ( 3) O 13 14.07 0.20 0.087 25. BD ( 2) N 11 - O 12 /297. RY*( 2) O 13 1.35 1.42 0.039 25. BD ( 2) N 11 - O 12 /401. BD*( 1) C 8 - H 14 0.79 0.80 0.022 25. BD ( 2) N 11 - O 12 /404. BD*( 2) N 11 - O 12 6.98 0.37 0.053 25. BD ( 2) N 11 - O 12 /405. BD*( 1) N 11 - O 13 0.72 0.93 0.023 26. BD ( 1) N 11 - O 13 / 46. LP ( 3) O 13 2.88 0.84 0.080 26. BD ( 1) N 11 - O 13 /203. RY*( 1) C 8 1.02 2.05 0.041 26. BD ( 1) N 11 - O 13 /252. RY*( 1) N 11 0.77 2.15 0.036 27. CR ( 1) C 1 / 72. RY*( 2) C 2 0.77 11.64 0.085 27. CR ( 1) C 1 /365. RY*( 1) H 20 0.64 11.08 0.075 27. CR ( 1) C 1 /385. BD*( 1) C 2 - O 19 0.62 10.64 0.073 28. CR ( 1) C 2 / 50. RY*( 2) C 1 0.53 11.27 0.069 28. CR ( 1) C 2 /387. BD*( 1) N 3 - C 4 1.07 10.57 0.096 29. CR ( 1) N 3 / 72. RY*( 2) C 2 2.05 15.82 0.161 29. CR ( 1) N 3 /115. RY*( 1) C 4 0.59 15.50 0.086 29. CR ( 1) N 3 /116. RY*( 2) C 4 1.49 15.50 0.136 29. CR ( 1) N 3 /339. RY*( 2) H 18 0.76 16.03 0.098 29. CR ( 1) N 3 /389. BD*( 1) C 4 - C 5 0.51 14.67 0.077 29. CR ( 1) N 3 /390. BD*( 1) C 4 - C 9 0.60 14.71 0.084 30. CR ( 1) C 4 /138. RY*( 2) C 5 1.44 11.27 0.114 30. CR ( 1) C 4 /225. RY*( 1) C 9 0.50 10.99 0.066 30. CR ( 1) C 4 /226. RY*( 2) C 9 0.71 11.20 0.080 30. CR ( 1) C 4 /227. RY*( 3) C 9 0.59 10.93 0.072 30. CR ( 1) C 4 /384. BD*( 1) C 2 - N 3 0.86 10.52 0.087 30. CR ( 1) C 4 /390. BD*( 1) C 4 - C 9 0.68 10.65 0.076 30. CR ( 1) C 4 /392. BD*( 1) C 5 - C 6 0.57 10.62 0.070 30. CR ( 1) C 4 /399. BD*( 1) C 8 - C 9 0.53 10.54 0.067 31. CR ( 1) C 5 /115. RY*( 1) C 4 1.95 11.42 0.133 31. CR ( 1) C 5 /160. RY*( 2) C 6 1.55 11.35 0.118 31. CR ( 1) C 5 /333. RY*( 1) H 17 0.56 11.59 0.072 31. CR ( 1) C 5 /387. BD*( 1) N 3 - C 4 0.54 10.53 0.068 31. CR ( 1) C 5 /390. BD*( 1) C 4 - C 9 0.74 10.64 0.080 31. CR ( 1) C 5 /394. BD*( 1) C 6 - C 7 0.64 10.68 0.074 32. CR ( 1) C 6 /138. RY*( 2) C 5 1.11 11.22 0.100 32. CR ( 1) C 6 /181. RY*( 1) C 7 0.61 11.28 0.074 32. CR ( 1) C 6 /182. RY*( 2) C 7 0.88 10.91 0.088 32. CR ( 1) C 6 /183. RY*( 3) C 7 0.69 10.97 0.078 32. CR ( 1) C 6 /389. BD*( 1) C 4 - C 5 0.68 10.56 0.076 32. CR ( 1) C 6 /397. BD*( 1) C 7 - C 8 0.63 10.48 0.073 33. CR ( 1) C 7 /160. RY*( 2) C 6 1.65 11.33 0.122 33. CR ( 1) C 7 /203. RY*( 1) C 8 1.16 11.02 0.101 33. CR ( 1) C 7 /323. RY*( 1) H 15 0.59 11.43 0.074 33. CR ( 1) C 7 /392. BD*( 1) C 5 - C 6 0.77 10.59 0.081 34. CR ( 1) C 8 /182. RY*( 2) C 7 0.88 10.97 0.088 34. CR ( 1) C 8 /225. RY*( 1) C 9 0.68 11.00 0.077 34. CR ( 1) C 8 /318. RY*( 1) H 14 0.54 11.13 0.069 34. CR ( 1) C 8 /400. BD*( 1) C 8 - N 11 1.18 10.26 0.103 34. CR ( 1) C 8 /401. BD*( 1) C 8 - H 14 0.71 10.45 0.077 35. CR ( 1) C 9 /115. RY*( 1) C 4 0.53 11.40 0.070 35. CR ( 1) C 9 /116. RY*( 2) C 4 1.85 11.40 0.130 35. CR ( 1) C 9 /203. RY*( 1) C 8 1.49 11.02 0.115 35. CR ( 1) C 9 /247. RY*( 1) H 10 0.79 11.42 0.085 35. CR ( 1) C 9 /387. BD*( 1) N 3 - C 4 0.68 10.51 0.076 35. CR ( 1) C 9 /389. BD*( 1) C 4 - C 5 0.81 10.58 0.083 36. CR ( 1) N 11 /204. RY*( 2) C 8 0.69 15.30 0.092 36. CR ( 1) N 11 /278. RY*( 5) O 12 0.53 15.65 0.082 37. CR ( 1) O 12 /252. RY*( 1) N 11 3.37 19.97 0.233 37. CR ( 1) O 12 /253. RY*( 2) N 11 0.71 20.25 0.107 37. CR ( 1) O 12 /255. RY*( 4) N 11 0.59 20.65 0.098 37. CR ( 1) O 12 /400. BD*( 1) C 8 - N 11 0.78 19.07 0.114 37. CR ( 1) O 12 /405. BD*( 1) N 11 - O 13 0.96 19.39 0.124 38. CR ( 1) O 13 /252. RY*( 1) N 11 3.39 19.97 0.233 38. CR ( 1) O 13 /253. RY*( 2) N 11 0.77 20.25 0.111 38. CR ( 1) O 13 /255. RY*( 4) N 11 0.57 20.65 0.097 38. CR ( 1) O 13 /400. BD*( 1) C 8 - N 11 0.77 19.08 0.114 38. CR ( 1) O 13 /403. BD*( 1) N 11 - O 12 1.04 19.38 0.129 39. CR ( 1) O 19 / 71. RY*( 1) C 2 6.84 19.90 0.331 39. CR ( 1) O 19 /380. BD*( 1) C 1 - C 2 0.75 19.23 0.108 40. LP ( 1) N 3 / 41. LP*( 1) C 5 0.77 0.11 0.010 40. LP ( 1) N 3 / 73. RY*( 3) C 2 1.16 2.37 0.051 40. LP ( 1) N 3 /117. RY*( 3) C 4 1.76 1.86 0.055 40. LP ( 1) N 3 /338. RY*( 1) H 18 0.89 2.22 0.043 40. LP ( 1) N 3 /386. BD*( 2) C 2 - O 19 44.75 0.30 0.106 40. LP ( 1) N 3 /389. BD*( 1) C 4 - C 5 1.21 0.76 0.029 40. LP ( 1) N 3 /390. BD*( 1) C 4 - C 9 0.68 0.80 0.022 40. LP ( 1) N 3 /391. BD*( 2) C 4 - C 9 33.48 0.26 0.086 41. LP*( 1) C 5 /142. RY*( 6) C 5 0.92 1.00 0.044 41. LP*( 1) C 5 /143. RY*( 7) C 5 0.66 1.33 0.042 41. LP*( 1) C 5 /163. RY*( 5) C 6 1.37 1.18 0.058 41. LP*( 1) C 5 /391. BD*( 2) C 4 - C 9 35.58 0.15 0.093 41. LP*( 1) C 5 /395. BD*( 2) C 6 - C 7 32.37 0.16 0.095 42. LP ( 1) O 12 /252. RY*( 1) N 11 7.42 1.83 0.104 42. LP ( 1) O 12 /255. RY*( 4) N 11 2.13 2.51 0.066 42. LP ( 1) O 12 /256. RY*( 5) N 11 0.54 3.21 0.037 42. LP ( 1) O 12 /400. BD*( 1) C 8 - N 11 2.52 0.93 0.045 42. LP ( 1) O 12 /405. BD*( 1) N 11 - O 13 4.66 1.25 0.069 43. LP ( 2) O 12 / 46. LP ( 3) O 13 1.21 0.01 0.006 43. LP ( 2) O 12 /253. RY*( 2) N 11 1.83 1.60 0.050 43. LP ( 2) O 12 /256. RY*( 5) N 11 0.93 2.70 0.046 43. LP ( 2) O 12 /399. BD*( 1) C 8 - C 9 0.64 0.72 0.020 43. LP ( 2) O 12 /400. BD*( 1) C 8 - N 11 22.53 0.43 0.088 43. LP ( 2) O 12 /405. BD*( 1) N 11 - O 13 18.38 0.74 0.107 44. LP ( 1) O 13 / 46. LP ( 3) O 13 1.00 0.52 0.037 44. LP ( 1) O 13 /252. RY*( 1) N 11 7.50 1.83 0.105 44. LP ( 1) O 13 /253. RY*( 2) N 11 0.56 2.11 0.031 44. LP ( 1) O 13 /255. RY*( 4) N 11 1.84 2.51 0.061 44. LP ( 1) O 13 /256. RY*( 5) N 11 0.77 3.21 0.045 44. LP ( 1) O 13 /400. BD*( 1) C 8 - N 11 2.52 0.93 0.045 44. LP ( 1) O 13 /403. BD*( 1) N 11 - O 12 4.82 1.24 0.070 45. LP ( 2) O 13 /253. RY*( 2) N 11 1.84 1.60 0.050 45. LP ( 2) O 13 /255. RY*( 4) N 11 0.57 2.01 0.031 45. LP ( 2) O 13 /256. RY*( 5) N 11 0.78 2.70 0.043 45. LP ( 2) O 13 /397. BD*( 1) C 7 - C 8 0.54 0.71 0.018 45. LP ( 2) O 13 /400. BD*( 1) C 8 - N 11 23.32 0.43 0.090 45. LP ( 2) O 13 /403. BD*( 1) N 11 - O 12 18.31 0.73 0.106 45. LP ( 2) O 13 /404. BD*( 2) N 11 - O 12 2.24 0.18 0.020 46. LP ( 3) O 13 /254. RY*( 3) N 11 3.09 2.19 0.087 46. LP ( 3) O 13 /297. RY*( 2) O 13 0.75 1.22 0.032 46. LP ( 3) O 13 /403. BD*( 1) N 11 - O 12 1.44 0.72 0.033 46. LP ( 3) O 13 /404. BD*( 2) N 11 - O 12 164.46 0.17 0.148 46. LP ( 3) O 13 /405. BD*( 1) N 11 - O 13 5.74 0.73 0.067 47. LP ( 1) O 19 / 71. RY*( 1) C 2 17.29 1.75 0.156 47. LP ( 1) O 19 / 83. RY*( 13) C 2 0.82 3.32 0.047 47. LP ( 1) O 19 /380. BD*( 1) C 1 - C 2 1.85 1.08 0.040 47. LP ( 1) O 19 /384. BD*( 1) C 2 - N 3 1.42 1.07 0.035 48. LP ( 2) O 19 / 72. RY*( 2) C 2 0.76 1.88 0.035 48. LP ( 2) O 19 / 74. RY*( 4) C 2 1.37 2.79 0.058 48. LP ( 2) O 19 /380. BD*( 1) C 1 - C 2 18.56 0.66 0.102 48. LP ( 2) O 19 /384. BD*( 1) C 2 - N 3 29.82 0.65 0.126 386. BD*( 2) C 2 - O 19 / 73. RY*( 3) C 2 0.55 2.07 0.092 386. BD*( 2) C 2 - O 19 /344. RY*( 2) O 19 0.71 0.69 0.061 386. BD*( 2) C 2 - O 19 /382. BD*( 1) C 1 - H 21 1.04 0.39 0.055 386. BD*( 2) C 2 - O 19 /383. BD*( 1) C 1 - H 22 0.71 0.40 0.045 391. BD*( 2) C 4 - C 9 /400. BD*( 1) C 8 - N 11 2.52 0.13 0.037 391. BD*( 2) C 4 - C 9 /401. BD*( 1) C 8 - H 14 1.24 0.32 0.052 395. BD*( 2) C 6 - C 7 /400. BD*( 1) C 8 - N 11 2.49 0.13 0.041 395. BD*( 2) C 6 - C 7 /401. BD*( 1) C 8 - H 14 0.63 0.31 0.048 400. BD*( 1) C 8 - N 11 /205. RY*( 3) C 8 0.90 1.36 0.103 400. BD*( 1) C 8 - N 11 /255. RY*( 4) N 11 0.56 1.58 0.087 400. BD*( 1) C 8 - N 11 /258. RY*( 7) N 11 1.57 1.48 0.143 400. BD*( 1) C 8 - N 11 /390. BD*( 1) C 4 - C 9 0.85 0.40 0.051 400. BD*( 1) C 8 - N 11 /394. BD*( 1) C 6 - C 7 0.61 0.44 0.047 400. BD*( 1) C 8 - N 11 /398. BD*( 1) C 7 - H 15 0.51 0.29 0.035 400. BD*( 1) C 8 - N 11 /401. BD*( 1) C 8 - H 14 1.04 0.18 0.039 400. BD*( 1) C 8 - N 11 /402. BD*( 1) C 9 - H 10 0.55 0.31 0.037 404. BD*( 2) N 11 - O 12 /254. RY*( 3) N 11 2.55 2.02 0.119 404. BD*( 2) N 11 - O 12 /261. RY*( 10) N 11 0.56 1.75 0.052 404. BD*( 2) N 11 - O 12 /275. RY*( 2) O 12 2.39 1.07 0.084 404. BD*( 2) N 11 - O 12 /297. RY*( 2) O 13 1.07 1.06 0.056 404. BD*( 2) N 11 - O 12 /401. BD*( 1) C 8 - H 14 0.94 0.43 0.033 404. BD*( 2) N 11 - O 12 /403. BD*( 1) N 11 - O 12 6.55 0.55 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H9N2O3) 1. BD ( 1) C 1 - C 2 1.98285 -0.80294 387(v),385(g),343(v),94(v) 93(v) 2. BD ( 1) C 1 - H 20 1.98393 -0.64282 384(v),385(v) 3. BD ( 1) C 1 - H 21 1.96696 -0.64938 386(v),385(v) 4. BD ( 1) C 1 - H 22 1.97222 -0.65113 386(v),385(v) 5. BD ( 1) C 2 - N 3 1.98700 -0.96585 389(v),387(g),115(v),116(v) 49(v),343(v),381(v),391(v) 6. BD ( 1) C 2 - O 19 1.99440 -1.24127 71(g),380(g),388(v) 7. BD ( 2) C 2 - O 19 1.98582 -0.53466 382(v),383(v),386(g) 8. BD ( 1) N 3 - C 4 1.98680 -1.00890 390(g),71(v),389(g),399(v) 392(v),380(v),384(g),137(v) 226(v) 9. BD ( 1) N 3 - H 18 1.98341 -0.83859 390(v),385(v),115(v),72(v) 74(v) 10. BD ( 1) C 4 - C 5 1.97707 -0.91827 390(g),402(v),384(v),396(v) 392(g),160(v),159(v),387(g) 93(v),225(v),227(v),226(v) 11. BD ( 1) C 4 - C 9 1.97326 -0.92967 389(g),387(g),388(v),400(v) 393(v),204(v),399(g),137(v) 402(g),203(v),93(v) 12. BD ( 2) C 4 - C 9 1.57457 -0.46863 41(v),401(v),400(v),46(r) 94(v),391(g),142(v),384(v) 13. BD ( 1) C 5 - C 6 1.98072 -0.91562 387(v),394(g),398(v),116(v) 389(g),182(v),183(v),181(v) 396(g),393(g) 14. BD ( 1) C 5 - H 17 1.97869 -0.73525 390(v),394(v),159(v),387(v) 115(v),116(v),396(v),119(v) 15. BD ( 1) C 6 - C 7 1.98033 -0.93997 392(g),400(v),393(v),138(v) 203(v),397(g),396(g),137(v) 398(g),204(v) 16. BD ( 2) C 6 - C 7 1.65905 -0.47033 41(v),400(v),401(v),395(g) 17. BD ( 1) C 6 - H 16 1.97572 -0.71524 397(v),389(v),181(v),137(v) 394(g),393(v),140(v),398(v) 18. BD ( 1) C 7 - C 8 1.97371 -0.88732 396(v),399(g),402(v),160(v) 394(g),159(v),405(v),226(v) 401(g),252(v) 19. BD ( 1) C 7 - H 15 1.97629 -0.72739 392(v),399(v),159(v),204(v) 400(v),394(g),396(v),161(v) 20. BD ( 1) C 8 - C 9 1.97627 -0.89083 387(v),115(v),397(g),398(v) 390(g),403(v),401(g),181(v) 252(v),404(v) 21. BD ( 1) C 8 - N 11 1.95688 -0.90265 296(v),274(v),390(v),395(v) 391(v),400(g),394(v),46(v) 22. BD ( 1) C 8 - H 14 1.85609 -0.70509 391(v),395(v),404(v),401(g) 394(v),225(v),257(v),182(v) 390(v) 23. BD ( 1) C 9 - H 10 1.96963 -0.71898 389(v),397(v),116(v),400(v) 204(v),118(v),390(g),387(v) 24. BD ( 1) N 11 - O 12 1.99409 -1.28276 203(v),252(g) 25. BD ( 2) N 11 - O 12 1.99169 -0.65890 46(v),404(g),297(v),401(v) 405(g) 26. BD ( 1) N 11 - O 13 1.99303 -1.29696 46(g),203(v),252(g) 27. CR ( 1) C 1 1.99926 -10.17293 72(v),365(v),385(v) 28. CR ( 1) C 2 1.99944 -10.32186 387(v),50(v) 29. CR ( 1) N 3 1.99926 -14.35737 72(v),116(v),339(v),390(v) 115(v),389(v) 30. CR ( 1) C 4 1.99898 -10.29459 138(v),384(v),226(v),390(g) 227(v),392(v),399(v),225(v) 31. CR ( 1) C 5 1.99911 -10.28108 115(v),160(v),390(v),394(v) 333(v),387(v) 32. CR ( 1) C 6 1.99913 -10.24525 138(v),182(v),183(v),389(v) 397(v),181(v) 33. CR ( 1) C 7 1.99911 -10.26704 160(v),203(v),392(v),323(v) 34. CR ( 1) C 8 1.99892 -10.30746 400(g),182(v),401(g),225(v) 318(v) 35. CR ( 1) C 9 1.99902 -10.26591 116(v),203(v),389(v),247(v) 387(v),115(v) 36. CR ( 1) N 11 1.99957 -14.59260 204(v),46(v),278(v) 37. CR ( 1) O 12 1.99978 -19.11785 252(v),405(v),400(v),253(v) 255(v) 38. CR ( 1) O 13 1.99978 -19.11836 252(v),403(v),46(g),400(v) 253(v),255(v) 39. CR ( 1) O 19 1.99974 -18.99198 71(v),380(v) 40. LP ( 1) N 3 1.69123 -0.44210 386(v),391(v),117(v),389(v) 73(v),338(v),41(r),390(v) 41. LP*( 1) C 5 0.77354 -0.32908 395(v),391(v),163(v),142(g) 143(g) 42. LP ( 1) O 12 1.97708 -0.97629 252(v),405(v),400(v),255(v) 256(v) 43. LP ( 2) O 12 1.85155 -0.47167 400(v),405(v),46(r),253(v) 256(v),399(r) 44. LP ( 1) O 13 1.97735 -0.97579 252(v),403(v),46(g),400(v) 255(v),256(v),253(v) 45. LP ( 2) O 13 1.84456 -0.47156 400(v),403(v),404(v),253(v) 256(v),255(v),397(r) 46. LP ( 3) O 13 1.41028 -0.45697 404(v),405(g),254(v),403(v) 297(g) 47. LP ( 1) O 19 1.97690 -0.84197 71(v),380(v),384(v),83(v) 48. LP ( 2) O 19 1.83805 -0.41621 384(v),380(v),74(v),72(v) 49. RY*( 1) C 1 0.00174 0.63924 50. RY*( 2) C 1 0.00098 0.95063 51. RY*( 3) C 1 0.00045 0.60129 52. RY*( 4) C 1 0.00032 0.87532 53. RY*( 5) C 1 0.00025 1.06676 54. RY*( 6) C 1 0.00011 2.41038 55. RY*( 7) C 1 0.00006 1.48284 56. RY*( 8) C 1 0.00003 0.75506 57. RY*( 9) C 1 0.00000 2.59012 58. RY*( 10) C 1 0.00001 0.58800 59. RY*( 11) C 1 0.00001 0.81413 60. RY*( 12) C 1 0.00001 0.66626 61. RY*( 13) C 1 0.00000 22.85535 62. RY*( 14) C 1 0.00000 3.09780 63. RY*( 15) C 1 0.00001 0.62475 64. RY*( 16) C 1 0.00000 2.72621 65. RY*( 17) C 1 0.00000 1.15548 66. RY*( 18) C 1 0.00000 3.17627 67. RY*( 19) C 1 0.00000 2.69710 68. RY*( 20) C 1 0.00000 3.31786 69. RY*( 21) C 1 0.00000 1.10456 70. RY*( 22) C 1 0.00000 3.15505 71. RY*( 1) C 2 0.01629 0.91206 72. RY*( 2) C 2 0.00546 1.46226 73. RY*( 3) C 2 0.00241 1.92963 74. RY*( 4) C 2 0.00198 2.37598 75. RY*( 5) C 2 0.00092 1.24685 76. RY*( 6) C 2 0.00074 1.82229 77. RY*( 7) C 2 0.00046 1.75731 78. RY*( 8) C 2 0.00023 1.45523 79. RY*( 9) C 2 0.00019 2.55542 80. RY*( 10) C 2 0.00009 2.96893 81. RY*( 11) C 2 0.00004 6.47681 82. RY*( 12) C 2 0.00004 3.25836 83. RY*( 13) C 2 0.00000 2.47452 84. RY*( 14) C 2 0.00000 3.27131 85. RY*( 15) C 2 0.00001 2.55500 86. RY*( 16) C 2 0.00000 2.79686 87. RY*( 17) C 2 0.00000 9.46498 88. RY*( 18) C 2 0.00001 2.55559 89. RY*( 19) C 2 0.00001 2.38434 90. RY*( 20) C 2 0.00000 3.03705 91. RY*( 21) C 2 0.00000 2.54320 92. RY*( 22) C 2 0.00001 3.16511 93. RY*( 1) N 3 0.00451 0.78050 94. RY*( 2) N 3 0.00359 0.62983 95. RY*( 3) N 3 0.00229 0.77248 96. RY*( 4) N 3 0.00090 1.05557 97. RY*( 5) N 3 0.00067 1.82989 98. RY*( 6) N 3 0.00043 1.32678 99. RY*( 7) N 3 0.00035 1.47373 100. RY*( 8) N 3 0.00019 1.14114 101. RY*( 9) N 3 0.00019 1.97208 102. RY*( 10) N 3 0.00015 1.35133 103. RY*( 11) N 3 0.00009 1.31110 104. RY*( 12) N 3 0.00006 1.60804 105. RY*( 13) N 3 0.00005 3.76245 106. RY*( 14) N 3 0.00002 2.09602 107. RY*( 15) N 3 0.00001 3.93825 108. RY*( 16) N 3 0.00001 3.39485 109. RY*( 17) N 3 0.00000 3.72460 110. RY*( 18) N 3 0.00000 4.35120 111. RY*( 19) N 3 0.00000 34.79582 112. RY*( 20) N 3 0.00001 4.20187 113. RY*( 21) N 3 0.00001 4.33625 114. RY*( 22) N 3 0.00000 4.59691 115. RY*( 1) C 4 0.00667 1.13872 116. RY*( 2) C 4 0.00470 1.13797 117. RY*( 3) C 4 0.00211 1.41497 118. RY*( 4) C 4 0.00081 1.55644 119. RY*( 5) C 4 0.00075 2.44580 120. RY*( 6) C 4 0.00064 1.92292 121. RY*( 7) C 4 0.00052 1.44583 122. RY*( 8) C 4 0.00037 1.28811 123. RY*( 9) C 4 0.00023 1.40133 124. RY*( 10) C 4 0.00015 2.20017 125. RY*( 11) C 4 0.00012 3.18540 126. RY*( 12) C 4 0.00007 2.31456 127. RY*( 13) C 4 0.00008 3.28863 128. RY*( 14) C 4 0.00007 1.63519 129. RY*( 15) C 4 0.00004 3.00821 130. RY*( 16) C 4 0.00005 1.34926 131. RY*( 17) C 4 0.00002 1.25747 132. RY*( 18) C 4 0.00002 2.45570 133. RY*( 19) C 4 0.00001 16.87937 134. RY*( 20) C 4 0.00002 2.51184 135. RY*( 21) C 4 0.00000 2.61931 136. RY*( 22) C 4 0.00000 3.06372 137. RY*( 1) C 5 0.00578 1.02855 138. RY*( 2) C 5 0.00194 0.97604 139. RY*( 3) C 5 0.00083 1.68177 140. RY*( 4) C 5 0.00058 1.42772 141. RY*( 5) C 5 0.00046 1.70312 142. RY*( 6) C 5 0.00029 0.67109 143. RY*( 7) C 5 0.00017 0.99609 144. RY*( 8) C 5 0.00012 2.46133 145. RY*( 9) C 5 0.00009 1.39503 146. RY*( 10) C 5 0.00009 1.60969 147. RY*( 11) C 5 0.00005 2.29285 148. RY*( 12) C 5 0.00004 3.14292 149. RY*( 13) C 5 0.00003 1.98474 150. RY*( 14) C 5 0.00001 2.26729 151. RY*( 15) C 5 0.00002 1.55067 152. RY*( 16) C 5 0.00001 2.91544 153. RY*( 17) C 5 0.00001 2.11728 154. RY*( 18) C 5 0.00001 2.68162 155. RY*( 19) C 5 0.00000 18.74171 156. RY*( 20) C 5 0.00000 2.51057 157. RY*( 21) C 5 0.00001 1.00704 158. RY*( 22) C 5 0.00000 3.22881 159. RY*( 1) C 6 0.00648 1.02791 160. RY*( 2) C 6 0.00240 1.06751 161. RY*( 3) C 6 0.00064 1.64745 162. RY*( 4) C 6 0.00052 1.79277 163. RY*( 5) C 6 0.00043 0.85524 164. RY*( 6) C 6 0.00025 1.29682 165. RY*( 7) C 6 0.00021 1.45815 166. RY*( 8) C 6 0.00014 1.29794 167. RY*( 9) C 6 0.00012 2.65281 168. RY*( 10) C 6 0.00008 1.51905 169. RY*( 11) C 6 0.00004 2.38918 170. RY*( 12) C 6 0.00004 2.48769 171. RY*( 13) C 6 0.00001 2.51596 172. RY*( 14) C 6 0.00001 2.24241 173. RY*( 15) C 6 0.00002 2.22194 174. RY*( 16) C 6 0.00001 0.71501 175. RY*( 17) C 6 0.00001 2.92600 176. RY*( 18) C 6 0.00000 3.17062 177. RY*( 19) C 6 0.00000 0.42145 178. RY*( 20) C 6 0.00000 2.50883 179. RY*( 21) C 6 0.00000 18.31485 180. RY*( 22) C 6 0.00000 3.30942 181. RY*( 1) C 7 0.00515 1.03122 182. RY*( 2) C 7 0.00340 0.66297 183. RY*( 3) C 7 0.00188 0.72637 184. RY*( 4) C 7 0.00074 1.07297 185. RY*( 5) C 7 0.00053 0.99149 186. RY*( 6) C 7 0.00045 1.47554 187. RY*( 7) C 7 0.00029 1.54272 188. RY*( 8) C 7 0.00027 2.30656 189. RY*( 9) C 7 0.00015 1.77686 190. RY*( 10) C 7 0.00010 1.65934 191. RY*( 11) C 7 0.00005 2.71749 192. RY*( 12) C 7 0.00006 1.78615 193. RY*( 13) C 7 0.00005 1.44326 194. RY*( 14) C 7 0.00003 2.19558 195. RY*( 15) C 7 0.00001 1.41628 196. RY*( 16) C 7 0.00000 3.08728 197. RY*( 17) C 7 0.00000 20.27087 198. RY*( 18) C 7 0.00000 2.53640 199. RY*( 19) C 7 0.00001 2.59524 200. RY*( 20) C 7 0.00001 2.50352 201. RY*( 21) C 7 0.00001 1.60222 202. RY*( 22) C 7 0.00000 3.22529 203. RY*( 1) C 8 0.00733 0.75734 204. RY*( 2) C 8 0.00567 0.70791 205. RY*( 3) C 8 0.00183 1.31428 206. RY*( 4) C 8 0.00111 0.94995 207. RY*( 5) C 8 0.00079 1.13794 208. RY*( 6) C 8 0.00060 1.26101 209. RY*( 7) C 8 0.00045 1.39256 210. RY*( 8) C 8 0.00040 1.84267 211. RY*( 9) C 8 0.00040 2.53462 212. RY*( 10) C 8 0.00022 2.81122 213. RY*( 11) C 8 0.00013 1.13610 214. RY*( 12) C 8 0.00010 2.01483 215. RY*( 13) C 8 0.00011 2.24749 216. RY*( 14) C 8 0.00007 1.54954 217. RY*( 15) C 8 0.00004 2.46872 218. RY*( 16) C 8 0.00003 2.21778 219. RY*( 17) C 8 0.00001 2.43207 220. RY*( 18) C 8 0.00001 2.60593 221. RY*( 19) C 8 0.00000 20.99186 222. RY*( 20) C 8 0.00001 1.46220 223. RY*( 21) C 8 0.00001 2.54841 224. RY*( 22) C 8 0.00000 3.05757 225. RY*( 1) C 9 0.00473 0.69519 226. RY*( 2) C 9 0.00444 0.90929 227. RY*( 3) C 9 0.00204 0.63421 228. RY*( 4) C 9 0.00096 0.98761 229. RY*( 5) C 9 0.00069 1.24648 230. RY*( 6) C 9 0.00054 1.17547 231. RY*( 7) C 9 0.00045 1.45396 232. RY*( 8) C 9 0.00024 2.14528 233. RY*( 9) C 9 0.00023 1.04261 234. RY*( 10) C 9 0.00020 2.05213 235. RY*( 11) C 9 0.00011 2.18096 236. RY*( 12) C 9 0.00009 2.01928 237. RY*( 13) C 9 0.00007 2.14873 238. RY*( 14) C 9 0.00005 2.40170 239. RY*( 15) C 9 0.00004 2.39702 240. RY*( 16) C 9 0.00003 2.42368 241. RY*( 17) C 9 0.00003 2.86951 242. RY*( 18) C 9 0.00000 2.90251 243. RY*( 19) C 9 0.00001 2.67411 244. RY*( 20) C 9 0.00000 19.82536 245. RY*( 21) C 9 0.00001 2.61825 246. RY*( 22) C 9 0.00000 3.23503 247. RY*( 1) H 10 0.00176 1.15433 248. RY*( 2) H 10 0.00019 1.69213 249. RY*( 3) H 10 0.00017 1.92881 250. RY*( 4) H 10 0.00007 2.43964 251. RY*( 5) H 10 0.00004 2.47779 252. RY*( 1) N 11 0.01857 0.85659 253. RY*( 2) N 11 0.00923 1.12972 254. RY*( 3) N 11 0.00737 1.73357 255. RY*( 4) N 11 0.00375 1.53376 256. RY*( 5) N 11 0.00332 2.22970 257. RY*( 6) N 11 0.00196 0.65816 258. RY*( 7) N 11 0.00053 1.44149 259. RY*( 8) N 11 0.00016 1.40214 260. RY*( 9) N 11 0.00011 1.64927 261. RY*( 10) N 11 0.00004 1.45565 262. RY*( 11) N 11 0.00005 4.00173 263. RY*( 12) N 11 0.00003 2.25432 264. RY*( 13) N 11 0.00000 3.75474 265. RY*( 14) N 11 0.00001 4.55219 266. RY*( 15) N 11 0.00000 3.71870 267. RY*( 16) N 11 0.00000 4.42211 268. RY*( 17) N 11 0.00000 33.68693 269. RY*( 18) N 11 0.00000 4.36611 270. RY*( 19) N 11 0.00000 0.44362 271. RY*( 20) N 11 0.00000 3.54542 272. RY*( 21) N 11 0.00001 1.37377 273. RY*( 22) N 11 0.00000 4.06158 274. RY*( 1) O 12 0.00331 0.66104 275. RY*( 2) O 12 0.00195 0.77584 276. RY*( 3) O 12 0.00062 0.95755 277. RY*( 4) O 12 0.00022 1.83157 278. RY*( 5) O 12 0.00014 1.05845 279. RY*( 6) O 12 0.00010 1.39135 280. RY*( 7) O 12 0.00007 2.35644 281. RY*( 8) O 12 0.00002 2.27284 282. RY*( 9) O 12 0.00002 1.05639 283. RY*( 10) O 12 0.00001 0.75385 284. RY*( 11) O 12 0.00001 1.63164 285. RY*( 12) O 12 0.00002 1.73063 286. RY*( 13) O 12 0.00000 49.19089 287. RY*( 14) O 12 0.00000 6.24667 288. RY*( 15) O 12 0.00000 1.81290 289. RY*( 16) O 12 0.00000 6.47644 290. RY*( 17) O 12 0.00000 4.34480 291. RY*( 18) O 12 0.00000 6.47369 292. RY*( 19) O 12 0.00000 4.38451 293. RY*( 20) O 12 0.00000 6.43984 294. RY*( 21) O 12 0.00000 4.70339 295. RY*( 22) O 12 0.00000 6.55914 296. RY*( 1) O 13 0.00345 0.66301 297. RY*( 2) O 13 0.00166 0.76610 298. RY*( 3) O 13 0.00061 0.99120 299. RY*( 4) O 13 0.00022 1.80345 300. RY*( 5) O 13 0.00015 1.08023 301. RY*( 6) O 13 0.00011 1.25821 302. RY*( 7) O 13 0.00006 2.62177 303. RY*( 8) O 13 0.00002 0.98122 304. RY*( 9) O 13 0.00002 1.95276 305. RY*( 10) O 13 0.00002 2.43131 306. RY*( 11) O 13 0.00002 0.99863 307. RY*( 12) O 13 0.00001 1.80982 308. RY*( 13) O 13 0.00000 49.15788 309. RY*( 14) O 13 0.00000 6.46698 310. RY*( 15) O 13 0.00000 3.86821 311. RY*( 16) O 13 0.00000 6.37578 312. RY*( 17) O 13 0.00000 1.95867 313. RY*( 18) O 13 0.00000 6.50346 314. RY*( 19) O 13 0.00000 4.15787 315. RY*( 20) O 13 0.00000 6.13799 316. RY*( 21) O 13 0.00000 4.58802 317. RY*( 22) O 13 0.00000 6.57533 318. RY*( 1) H 14 0.00104 0.82527 319. RY*( 2) H 14 0.00021 2.07181 320. RY*( 3) H 14 0.00012 2.22903 321. RY*( 4) H 14 0.00006 2.03182 322. RY*( 5) H 14 0.00004 2.17514 323. RY*( 1) H 15 0.00086 1.15819 324. RY*( 2) H 15 0.00018 1.88121 325. RY*( 3) H 15 0.00015 1.80804 326. RY*( 4) H 15 0.00003 2.37498 327. RY*( 5) H 15 0.00003 2.27338 328. RY*( 1) H 16 0.00045 1.10508 329. RY*( 2) H 16 0.00019 1.73958 330. RY*( 3) H 16 0.00017 1.92347 331. RY*( 4) H 16 0.00003 2.41040 332. RY*( 5) H 16 0.00004 2.37221 333. RY*( 1) H 17 0.00046 1.30631 334. RY*( 2) H 17 0.00015 1.71370 335. RY*( 3) H 17 0.00014 1.90533 336. RY*( 4) H 17 0.00005 2.27994 337. RY*( 5) H 17 0.00004 2.34110 338. RY*( 1) H 18 0.00069 1.78262 339. RY*( 2) H 18 0.00048 1.67158 340. RY*( 3) H 18 0.00015 2.26250 341. RY*( 4) H 18 0.00006 1.96691 342. RY*( 5) H 18 0.00003 2.15592 343. RY*( 1) O 19 0.00249 0.92598 344. RY*( 2) O 19 0.00109 0.55069 345. RY*( 3) O 19 0.00039 1.15438 346. RY*( 4) O 19 0.00025 1.05328 347. RY*( 5) O 19 0.00016 1.92529 348. RY*( 6) O 19 0.00009 1.86288 349. RY*( 7) O 19 0.00007 1.86033 350. RY*( 8) O 19 0.00007 1.31777 351. RY*( 9) O 19 0.00003 2.77351 352. RY*( 10) O 19 0.00003 2.08228 353. RY*( 11) O 19 0.00000 1.22290 354. RY*( 12) O 19 0.00000 4.65634 355. RY*( 13) O 19 0.00001 1.15729 356. RY*( 14) O 19 0.00000 6.52454 357. RY*( 15) O 19 0.00000 49.28961 358. RY*( 16) O 19 0.00000 6.42256 359. RY*( 17) O 19 0.00000 3.71991 360. RY*( 18) O 19 0.00000 6.30866 361. RY*( 19) O 19 0.00000 4.75614 362. RY*( 20) O 19 0.00000 6.08058 363. RY*( 21) O 19 0.00000 1.53638 364. RY*( 22) O 19 0.00000 6.59051 365. RY*( 1) H 20 0.00062 0.90502 366. RY*( 2) H 20 0.00013 1.78220 367. RY*( 3) H 20 0.00011 1.98680 368. RY*( 4) H 20 0.00009 2.07950 369. RY*( 5) H 20 0.00002 2.18083 370. RY*( 1) H 21 0.00059 0.75261 371. RY*( 2) H 21 0.00015 1.90563 372. RY*( 3) H 21 0.00011 1.85068 373. RY*( 4) H 21 0.00009 1.90802 374. RY*( 5) H 21 0.00002 2.38401 375. RY*( 1) H 22 0.00068 0.70957 376. RY*( 2) H 22 0.00015 1.90324 377. RY*( 3) H 22 0.00010 1.85555 378. RY*( 4) H 22 0.00007 1.85497 379. RY*( 5) H 22 0.00003 2.51540 380. BD*( 1) C 1 - C 2 0.04654 0.24124 381. BD*( 1) C 1 - H 20 0.00277 0.27651 382. BD*( 1) C 1 - H 21 0.00485 0.25052 383. BD*( 1) C 1 - H 22 0.00475 0.25314 384. BD*( 1) C 2 - N 3 0.09315 0.23038 385. BD*( 1) C 2 - O 19 0.01454 0.46644 386. BD*( 2) C 2 - O 19 0.21193 -0.14213 382(v),344(g),383(v),73(g) 387. BD*( 1) N 3 - C 4 0.02993 0.24683 388. BD*( 1) N 3 - H 18 0.01354 0.22613 389. BD*( 1) C 4 - C 5 0.02406 0.31564 390. BD*( 1) C 4 - C 9 0.02290 0.35725 391. BD*( 2) C 4 - C 9 0.21733 -0.17773 41(v),395(r),400(v),401(v) 392. BD*( 1) C 5 - C 6 0.01340 0.32752 393. BD*( 1) C 5 - H 17 0.01057 0.22454 394. BD*( 1) C 6 - C 7 0.01400 0.39401 395. BD*( 2) C 6 - C 7 0.12288 -0.17106 41(v),391(r),400(v),401(v) 396. BD*( 1) C 6 - H 16 0.01409 0.24143 397. BD*( 1) C 7 - C 8 0.02172 0.23515 398. BD*( 1) C 7 - H 15 0.01188 0.24770 399. BD*( 1) C 8 - C 9 0.01945 0.24367 400. BD*( 1) C 8 - N 11 0.18185 -0.04308 258(g),395(v),391(v),401(g) 205(g),390(v),394(v),255(g) 402(v) 401. BD*( 1) C 8 - H 14 0.01530 0.13849 402. BD*( 1) C 9 - H 10 0.01259 0.26543 403. BD*( 1) N 11 - O 12 0.06959 0.26140 404. BD*( 2) N 11 - O 12 0.57287 -0.29080 46(v),403(g),254(g),275(g) 297(v),401(v),261(g) 405. BD*( 1) N 11 - O 13 0.06428 0.27307 ------------------------------- Total Lewis 91.18857 ( 97.0091%) Valence non-Lewis 2.60430 ( 2.7705%) Rydberg non-Lewis 0.20713 ( 0.2204%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) meta nitration arenium acetanilide 1\\1,1\C\C,1,1.503472083\N ,2,1.409939896,1,114.6212129\C,3,1.385015139,2,124.0992837,1,174.12314 99,0\C,4,1.412409845,3,119.6825577,2,-155.703343,0\C,5,1.406618665,4,1 23.7158199,3,-179.892906,0\C,6,1.36243521,5,120.1756138,4,-0.80979097, 0\C,7,1.465438787,6,118.7222972,5,-1.9866946,0\C,4,1.384707555,5,117.4 71008,6,-3.15079379,0\H,9,1.079552234,4,121.6224868,5,-171.6593465,0\N ,8,1.589819192,9,112.9227894,4,-148.8078637,0\O,11,1.206357918,8,115.0 497457,9,163.5935835,0\O,11,1.204424865,8,115.8148425,9,-18.41344977,0 \H,8,1.113775781,9,105.230402,4,104.0494136,0\H,7,1.082108927,6,122.68 69252,5,-178.9946862,0\H,6,1.082324308,7,120.6245357,8,178.0492739,0\H ,5,1.086135977,6,117.8948306,7,-179.522469,0\H,3,1.010287664,4,117.533 5858,5,11.7867375,0\O,2,1.208444587,3,120.4567086,4,-5.3636711,0\H,1,1 .086646689,2,108.7665188,3,172.7322602,0\H,1,1.093597393,2,110.2187174 ,3,-67.88979837,0\H,1,1.092429849,2,111.098314,3,51.97583541,0\\Versio n=ES64L-G16RevC.01\State=1-A\HF=-645.2420893\RMSD=1.403e-09\Dipole=2.5 571685,1.4741045,-1.0576265\Quadrupole=-2.4359251,-9.6690367,12.104961 9,3.5475628,0.1487996,3.2863457\PG=C01 [X(C8H9N2O3)]\\@ The archive entry for this job was punched. YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 19 minutes 34.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 14.4 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Wed May 13 08:23:27 2026.