Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567511/Gau-27168.inp" -scrdir="/scratch/webmo-5066/567511/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27169. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- #N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------ 6. Acetaminophen NBO (C8H9O2N) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 O 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 4 A13 9 D12 0 H 3 B15 4 A14 5 D13 0 O 2 B16 3 A15 4 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51376 B2 1.36896 B3 1.40989 B4 1.39151 B5 1.38443 B6 1.38777 B7 1.38735 B8 1.39492 B9 1.07646 B10 1.08101 B11 1.36343 B12 0.96033 B13 1.08342 B14 1.08344 B15 1.00628 B16 1.21084 B17 1.08974 B18 1.08472 B19 1.09059 A1 113.5851 A2 128.82803 A3 117.46622 A4 121.0296 A5 119.89152 A6 119.33683 A7 118.90162 A8 119.74753 A9 120.36492 A10 117.87776 A11 109.554 A12 120.22537 A13 119.71324 A14 115.12785 A15 124.07592 A16 111.521 A17 108.41868 A18 109.72397 D1 177.64097 D2 -177.87832 D3 -179.96291 D4 -0.00861 D5 0.04691 D6 -0.04947 D7 -179.95744 D8 179.98227 D9 179.98435 D10 -179.90066 D11 -179.98741 D12 -179.99185 D13 0.38202 D14 -1.52898 D15 48.38923 D16 169.35737 D17 -71.58237 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 1.513756 3 7 0 1.254609 0.000000 2.061493 4 6 0 1.625658 0.045209 3.420927 5 6 0 2.985464 0.079618 3.714251 6 6 0 3.432121 0.124122 5.023896 7 6 0 2.516668 0.135081 6.066844 8 6 0 1.159640 0.100106 5.780526 9 6 0 0.708764 0.055130 4.472117 10 1 0 -0.346403 0.028167 4.260777 11 1 0 0.455898 0.108384 6.601045 12 8 0 2.890834 0.178908 7.377195 13 1 0 3.849027 0.201229 7.437279 14 1 0 4.495221 0.150835 5.231037 15 1 0 3.709108 0.072541 2.907946 16 1 0 2.021007 -0.009569 1.409461 17 8 0 -1.022996 0.014529 2.161372 18 1 0 0.673209 -0.757966 -0.399763 19 1 0 -1.011453 -0.190067 -0.342728 20 1 0 0.324346 0.974019 -0.368061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513756 0.000000 3 N 2.413254 1.368962 0.000000 4 C 3.787816 2.506414 1.409888 0.000000 5 C 4.766026 3.709652 2.394538 1.391509 0.000000 6 C 6.085589 4.910798 3.678695 2.416411 1.384432 7 C 6.569510 5.204083 4.201652 2.793358 2.399487 8 C 5.896547 4.422682 3.721593 2.405804 2.757453 9 C 4.528269 3.042579 2.472266 1.394917 2.399651 10 H 4.274928 2.768919 2.720456 2.143516 3.376785 11 H 6.617657 5.108825 4.610556 3.389023 3.838374 12 O 7.925398 6.539789 5.564704 4.155791 3.665511 13 H 8.376671 7.067080 5.972485 4.593342 3.823802 14 H 6.898805 5.835061 4.535453 3.394414 2.141279 15 H 4.713692 3.963144 2.597366 2.145847 1.083438 16 H 2.463969 2.023719 1.006282 2.050682 2.500038 17 O 2.391289 1.210842 2.279840 2.933051 4.299236 18 H 1.089740 2.165474 2.640136 4.018697 4.793035 19 H 1.084724 2.122662 3.309295 4.601609 5.701505 20 H 1.090588 2.143630 2.777919 4.112485 4.954471 6 7 8 9 10 6 C 0.000000 7 C 1.387773 0.000000 8 C 2.395253 1.387346 0.000000 9 C 2.779549 2.412067 1.384647 0.000000 10 H 3.856008 3.386810 2.140789 1.076461 0.000000 11 H 3.368316 2.129051 1.081005 2.144554 2.475273 12 O 2.415369 1.363430 2.356394 3.635413 4.496052 13 H 2.450342 1.912498 3.160358 4.321433 5.265144 14 H 1.083422 2.147904 3.380920 3.862950 4.939410 15 H 2.134625 3.377049 3.840868 3.383637 4.275428 16 H 3.882429 4.685917 4.456478 3.332571 3.706218 17 O 5.296614 5.272236 4.227233 2.887938 2.205780 18 H 6.148638 6.783279 6.258504 4.939393 4.835105 19 H 6.974576 7.323658 6.503236 5.118789 4.656412 20 H 6.281226 6.849679 6.266304 4.941605 4.771864 11 12 13 14 15 11 H 0.000000 12 O 2.556618 0.000000 13 H 3.495888 0.960334 0.000000 14 H 4.265543 2.679709 2.299481 0.000000 15 H 4.921752 4.544785 4.533321 2.453743 0.000000 16 H 5.423654 6.033736 6.302434 4.555426 2.258735 17 O 4.680452 6.523028 7.183778 6.316023 4.790986 18 H 7.057556 8.141048 8.510294 6.865828 4.565891 19 H 7.103391 8.658013 9.181824 7.842610 5.737555 20 H 7.023893 8.198052 8.599065 7.030202 4.795988 16 17 18 19 20 16 H 0.000000 17 O 3.135587 0.000000 18 H 2.376962 3.167534 0.000000 19 H 3.506930 2.512471 1.778721 0.000000 20 H 2.646827 3.022248 1.767055 1.772032 0.000000 Stoichiometry C8H9NO2 Framework group C1[X(C8H9NO2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.945206 0.487885 0.026324 2 6 0 -2.606088 -0.217272 -0.004886 3 7 0 -1.537293 0.637743 -0.031047 4 6 0 -0.160827 0.332845 -0.018276 5 6 0 0.732713 1.399491 -0.006039 6 6 0 2.100325 1.184689 0.006157 7 6 0 2.596901 -0.111199 0.006459 8 6 0 1.710839 -1.178651 -0.006521 9 6 0 0.342344 -0.968159 -0.019165 10 1 0 -0.336628 -1.803421 -0.029259 11 1 0 2.109173 -2.183590 -0.006823 12 8 0 3.931364 -0.390476 0.018823 13 1 0 4.431261 0.429433 0.028544 14 1 0 2.779271 2.028928 0.015994 15 1 0 0.356249 2.415420 -0.005066 16 1 0 -1.757430 1.619637 -0.036252 17 8 0 -2.509232 -1.424161 0.008410 18 1 0 -4.003360 1.269143 -0.731164 19 1 0 -4.723927 -0.247636 -0.144637 20 1 0 -4.096616 0.947204 1.003812 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6435007 0.5499862 0.4793205 Standard basis: CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 S 6 1.00 0.000000000000 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 S 1 1.00 0.000000000000 0.1293000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1787000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 P 1 1.00 0.000000000000 0.5550000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1725000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1654000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4690000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1093000000D+01 0.1000000000D+01 **** 4 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 5 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 6 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 7 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 8 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 9 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 12 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 17 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 725 primitive gaussians, 520 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 573.5827888305 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 456 RedAO= T EigKep= 3.50D-05 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -515.468279577 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -V/T= 2.0055 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65235 -19.59531 -14.78767 -10.65143 -10.60261 Alpha occ. eigenvalues -- -10.58828 -10.55226 -10.54842 -10.54735 -10.53952 Alpha occ. eigenvalues -- -10.53823 -1.18683 -1.17112 -1.05683 -0.95864 Alpha occ. eigenvalues -- -0.86454 -0.85418 -0.81837 -0.73242 -0.70294 Alpha occ. eigenvalues -- -0.66744 -0.63007 -0.60825 -0.57135 -0.54592 Alpha occ. eigenvalues -- -0.53896 -0.51564 -0.49934 -0.49799 -0.49448 Alpha occ. eigenvalues -- -0.47758 -0.46669 -0.46568 -0.45141 -0.42254 Alpha occ. eigenvalues -- -0.40705 -0.36248 -0.33334 -0.31575 -0.26028 Alpha virt. eigenvalues -- 0.01741 0.02771 0.04916 0.06026 0.08202 Alpha virt. eigenvalues -- 0.08615 0.10482 0.12019 0.13842 0.14420 Alpha virt. eigenvalues -- 0.15487 0.17114 0.20365 0.20970 0.21378 Alpha virt. eigenvalues -- 0.21822 0.24250 0.28264 0.28735 0.29638 Alpha virt. eigenvalues -- 0.30696 0.30833 0.32004 0.32916 0.33982 Alpha virt. eigenvalues -- 0.34895 0.35333 0.36296 0.37200 0.38437 Alpha virt. eigenvalues -- 0.39697 0.40481 0.40665 0.42641 0.43266 Alpha virt. eigenvalues -- 0.43643 0.44053 0.44725 0.45392 0.46149 Alpha virt. eigenvalues -- 0.46803 0.47778 0.48122 0.49860 0.50664 Alpha virt. eigenvalues -- 0.51363 0.51932 0.53213 0.53335 0.54537 Alpha virt. eigenvalues -- 0.54857 0.55553 0.57346 0.58878 0.61597 Alpha virt. eigenvalues -- 0.62775 0.64222 0.65220 0.66270 0.68207 Alpha virt. eigenvalues -- 0.68481 0.69750 0.70698 0.71147 0.71657 Alpha virt. eigenvalues -- 0.73261 0.75152 0.75494 0.77315 0.77850 Alpha virt. eigenvalues -- 0.78481 0.80347 0.81209 0.81925 0.82846 Alpha virt. eigenvalues -- 0.83200 0.85452 0.86783 0.87554 0.88376 Alpha virt. eigenvalues -- 0.88593 0.89147 0.91010 0.91436 0.94968 Alpha virt. eigenvalues -- 0.96089 0.98119 0.98989 0.99633 0.99984 Alpha virt. eigenvalues -- 1.03624 1.03998 1.04464 1.06545 1.07355 Alpha virt. eigenvalues -- 1.08521 1.09602 1.10666 1.10897 1.12215 Alpha virt. eigenvalues -- 1.15017 1.16100 1.17932 1.19752 1.19834 Alpha virt. eigenvalues -- 1.21465 1.25335 1.25777 1.26934 1.27256 Alpha virt. eigenvalues -- 1.28237 1.29460 1.31099 1.32834 1.33281 Alpha virt. eigenvalues -- 1.34336 1.34896 1.36287 1.37572 1.38140 Alpha virt. eigenvalues -- 1.39823 1.40291 1.40684 1.43572 1.45444 Alpha virt. eigenvalues -- 1.46053 1.47109 1.48375 1.49024 1.49852 Alpha virt. eigenvalues -- 1.53645 1.55831 1.57006 1.57951 1.58766 Alpha virt. eigenvalues -- 1.66718 1.67639 1.69645 1.71554 1.73012 Alpha virt. eigenvalues -- 1.75662 1.82098 1.86429 1.87940 1.88292 Alpha virt. eigenvalues -- 1.92754 1.95142 1.96061 1.97237 1.98445 Alpha virt. eigenvalues -- 2.03681 2.04826 2.06837 2.10153 2.13452 Alpha virt. eigenvalues -- 2.16365 2.17754 2.18326 2.18499 2.20732 Alpha virt. eigenvalues -- 2.22794 2.24215 2.27908 2.28214 2.30035 Alpha virt. eigenvalues -- 2.31959 2.33021 2.35535 2.36198 2.39324 Alpha virt. eigenvalues -- 2.40634 2.41369 2.43753 2.47060 2.47597 Alpha virt. eigenvalues -- 2.50377 2.51015 2.53438 2.55376 2.56489 Alpha virt. eigenvalues -- 2.58601 2.59107 2.61110 2.63963 2.66049 Alpha virt. eigenvalues -- 2.66353 2.67300 2.67520 2.71856 2.72336 Alpha virt. eigenvalues -- 2.72695 2.73842 2.75101 2.76189 2.76861 Alpha virt. eigenvalues -- 2.78544 2.79771 2.80642 2.82145 2.83369 Alpha virt. eigenvalues -- 2.84322 2.85993 2.86725 2.90606 2.91160 Alpha virt. eigenvalues -- 2.91835 2.92593 2.93265 2.94146 2.96262 Alpha virt. eigenvalues -- 2.97086 2.98460 2.99913 3.02141 3.02401 Alpha virt. eigenvalues -- 3.04464 3.05419 3.05605 3.06527 3.07603 Alpha virt. eigenvalues -- 3.08697 3.08925 3.09622 3.09944 3.11766 Alpha virt. eigenvalues -- 3.12344 3.12517 3.13062 3.14778 3.15759 Alpha virt. eigenvalues -- 3.17116 3.18090 3.21711 3.22647 3.23389 Alpha virt. eigenvalues -- 3.27250 3.27490 3.28577 3.29894 3.30169 Alpha virt. eigenvalues -- 3.30564 3.30823 3.31884 3.34119 3.35305 Alpha virt. eigenvalues -- 3.36504 3.38125 3.39489 3.39694 3.40474 Alpha virt. eigenvalues -- 3.41116 3.41637 3.42445 3.44412 3.47301 Alpha virt. eigenvalues -- 3.48154 3.50111 3.50349 3.54728 3.56736 Alpha virt. eigenvalues -- 3.57813 3.59495 3.60523 3.62727 3.65015 Alpha virt. eigenvalues -- 3.67150 3.67796 3.67956 3.69908 3.72023 Alpha virt. eigenvalues -- 3.73080 3.73288 3.74938 3.76103 3.77123 Alpha virt. eigenvalues -- 3.78300 3.80073 3.80499 3.81116 3.81885 Alpha virt. eigenvalues -- 3.82440 3.83518 3.84680 3.85035 3.86249 Alpha virt. eigenvalues -- 3.88682 3.89479 3.90111 3.91883 3.94107 Alpha virt. eigenvalues -- 3.95642 3.97165 3.97748 3.99493 4.01737 Alpha virt. eigenvalues -- 4.03870 4.04770 4.05233 4.07296 4.08068 Alpha virt. eigenvalues -- 4.10690 4.11440 4.12863 4.14676 4.15127 Alpha virt. eigenvalues -- 4.17986 4.19360 4.20031 4.22095 4.23665 Alpha virt. eigenvalues -- 4.23877 4.25509 4.27320 4.27888 4.30042 Alpha virt. eigenvalues -- 4.30991 4.32351 4.33666 4.33758 4.36042 Alpha virt. eigenvalues -- 4.37541 4.39935 4.43322 4.50091 4.50538 Alpha virt. eigenvalues -- 4.54830 4.57467 4.62588 4.64083 4.65617 Alpha virt. eigenvalues -- 4.67909 4.68092 4.69375 4.72070 4.73453 Alpha virt. eigenvalues -- 4.74598 4.76435 4.78192 4.78687 4.83213 Alpha virt. eigenvalues -- 4.84013 4.85020 4.89444 4.96268 4.97505 Alpha virt. eigenvalues -- 4.98593 4.99995 5.00712 5.02520 5.05234 Alpha virt. eigenvalues -- 5.07600 5.08217 5.09849 5.12155 5.14072 Alpha virt. eigenvalues -- 5.18492 5.20429 5.21262 5.22659 5.29335 Alpha virt. eigenvalues -- 5.29870 5.30569 5.31560 5.33214 5.37451 Alpha virt. eigenvalues -- 5.37921 5.39490 5.44386 5.53437 5.56415 Alpha virt. eigenvalues -- 5.57042 5.61562 5.66483 5.69338 5.70888 Alpha virt. eigenvalues -- 5.75244 5.79724 5.84077 5.86445 5.90553 Alpha virt. eigenvalues -- 5.90958 5.94462 6.01763 6.04358 6.20805 Alpha virt. eigenvalues -- 6.22313 6.25234 6.35652 6.41718 6.43698 Alpha virt. eigenvalues -- 6.43751 6.52503 6.60147 6.63129 6.66095 Alpha virt. eigenvalues -- 6.77415 6.79482 6.81899 6.86606 6.94374 Alpha virt. eigenvalues -- 7.06010 7.10551 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0.17318 185 5PX 0.26343 186 5PY 0.33968 187 5PZ 0.23502 188 6PX 0.41556 189 6PY 0.51489 190 6PZ 0.47860 191 7PX 0.01677 192 7PY 0.04373 193 7PZ 0.21721 194 8D 0 0.00266 195 8D+1 0.00624 196 8D-1 0.00277 197 8D+2 0.01002 198 8D-2 0.00998 199 9D 0 0.00273 200 9D+1 0.03825 201 9D-1 0.02118 202 9D+2 0.00351 203 9D-2 0.03135 204 10F 0 0.00255 205 10F+1 0.00134 206 10F-1 0.00108 207 10F+2 0.00202 208 10F-2 0.00114 209 10F+3 0.00209 210 10F-3 0.00428 211 8 C 1S 1.96358 212 2S 0.81262 213 3S 0.17529 214 4S 0.33145 215 5PX 0.32266 216 5PY 0.31168 217 5PZ 0.23498 218 6PX 0.48358 219 6PY 0.49604 220 6PZ 0.47425 221 7PX 0.07832 222 7PY 0.12854 223 7PZ 0.28941 224 8D 0 0.00216 225 8D+1 0.00230 226 8D-1 0.00103 227 8D+2 0.00530 228 8D-2 0.00693 229 9D 0 0.00247 230 9D+1 0.01798 231 9D-1 0.00882 232 9D+2 -0.00925 233 9D-2 -0.00182 234 10F 0 0.00131 235 10F+1 0.00085 236 10F-1 0.00072 237 10F+2 0.00060 238 10F-2 0.00066 239 10F+3 0.00144 240 10F-3 0.00230 241 9 C 1S 1.96360 242 2S 0.81483 243 3S 0.17636 244 4S 0.29804 245 5PX 0.32298 246 5PY 0.31575 247 5PZ 0.22612 248 6PX 0.49679 249 6PY 0.50030 250 6PZ 0.45702 251 7PX 0.10147 252 7PY 0.12916 253 7PZ 0.27570 254 8D 0 0.00207 255 8D+1 0.00203 256 8D-1 0.00155 257 8D+2 0.00606 258 8D-2 0.00614 259 9D 0 0.00303 260 9D+1 0.01513 261 9D-1 0.01239 262 9D+2 -0.00277 263 9D-2 -0.00474 264 10F 0 0.00123 265 10F+1 0.00079 266 10F-1 0.00075 267 10F+2 0.00094 268 10F-2 0.00031 269 10F+3 0.00138 270 10F-3 0.00226 271 10 H 1S 0.27451 272 2S 0.44691 273 3S 0.08546 274 4PX 0.00394 275 4PY 0.00476 276 4PZ 0.00090 277 5PX 0.00569 278 5PY 0.00395 279 5PZ 0.00959 280 6D 0 0.00017 281 6D+1 0.00019 282 6D-1 0.00023 283 6D+2 0.00088 284 6D-2 0.00058 285 11 H 1S 0.27679 286 2S 0.47080 287 3S 0.10248 288 4PX 0.00167 289 4PY 0.00619 290 4PZ 0.00098 291 5PX 0.00532 292 5PY 0.00182 293 5PZ 0.00954 294 6D 0 0.00017 295 6D+1 0.00009 296 6D-1 0.00036 297 6D+2 0.00072 298 6D-2 0.00075 299 12 O 1S 1.96075 300 2S 0.97372 301 3S 0.24224 302 4S 0.57958 303 5PX 0.36207 304 5PY 0.42825 305 5PZ 0.50474 306 6PX 0.62480 307 6PY 0.69991 308 6PZ 0.79407 309 7PX 0.26906 310 7PY 0.36665 311 7PZ 0.51194 312 8D 0 0.00062 313 8D+1 0.00027 314 8D-1 0.00023 315 8D+2 0.00117 316 8D-2 0.00121 317 9D 0 0.00350 318 9D+1 0.00405 319 9D-1 0.00162 320 9D+2 0.00654 321 9D-2 0.00776 322 10F 0 0.00022 323 10F+1 0.00045 324 10F-1 0.00024 325 10F+2 0.00010 326 10F-2 0.00003 327 10F+3 0.00045 328 10F-3 0.00019 329 13 H 1S 0.25841 330 2S 0.35400 331 3S 0.04929 332 4PX 0.00523 333 4PY 0.00883 334 4PZ 0.00403 335 5PX 0.01355 336 5PY 0.01319 337 5PZ 0.03296 338 6D 0 0.00031 339 6D+1 0.00094 340 6D-1 0.00234 341 6D+2 0.00210 342 6D-2 0.00096 343 14 H 1S 0.27704 344 2S 0.49869 345 3S 0.10435 346 4PX 0.00314 347 4PY 0.00453 348 4PZ 0.00097 349 5PX 0.00453 350 5PY 0.00599 351 5PZ 0.01098 352 6D 0 0.00022 353 6D+1 0.00018 354 6D-1 0.00025 355 6D+2 0.00083 356 6D-2 0.00060 357 15 H 1S 0.27792 358 2S 0.49667 359 3S 0.10570 360 4PX 0.00155 361 4PY 0.00618 362 4PZ 0.00093 363 5PX 0.00443 364 5PY 0.00544 365 5PZ 0.01070 366 6D 0 0.00022 367 6D+1 0.00007 368 6D-1 0.00034 369 6D+2 0.00075 370 6D-2 0.00072 371 16 H 1S 0.27154 372 2S 0.39950 373 3S 0.05787 374 4PX 0.00201 375 4PY 0.00923 376 4PZ 0.00281 377 5PX 0.01321 378 5PY 0.00437 379 5PZ 0.02539 380 6D 0 0.00028 381 6D+1 0.00010 382 6D-1 0.00179 383 6D+2 0.00094 384 6D-2 0.00152 385 17 O 1S 1.96081 386 2S 0.98357 387 3S 0.24721 388 4S 0.57904 389 5PX 0.50634 390 5PY 0.40187 391 5PZ 0.37183 392 6PX 0.79207 393 6PY 0.66289 394 6PZ 0.61970 395 7PX 0.48538 396 7PY 0.30254 397 7PZ 0.41988 398 8D 0 0.00060 399 8D+1 0.00001 400 8D-1 0.00110 401 8D+2 0.00191 402 8D-2 0.00079 403 9D 0 0.00266 404 9D+1 0.00007 405 9D-1 0.01015 406 9D+2 0.00875 407 9D-2 0.00674 408 10F 0 0.00019 409 10F+1 0.00003 410 10F-1 0.00034 411 10F+2 0.00050 412 10F-2 0.00002 413 10F+3 0.00060 414 10F-3 0.00076 415 18 H 1S 0.27462 416 2S 0.47500 417 3S 0.11202 418 4PX 0.00093 419 4PY 0.00386 420 4PZ 0.00362 421 5PX 0.00936 422 5PY 0.00539 423 5PZ 0.00209 424 6D 0 0.00044 425 6D+1 0.00026 426 6D-1 0.00058 427 6D+2 0.00021 428 6D-2 0.00051 429 19 H 1S 0.27573 430 2S 0.45881 431 3S 0.09900 432 4PX 0.00410 433 4PY 0.00358 434 4PZ 0.00108 435 5PX 0.00442 436 5PY 0.00230 437 5PZ 0.00721 438 6D 0 0.00022 439 6D+1 0.00020 440 6D-1 0.00033 441 6D+2 0.00078 442 6D-2 0.00054 443 20 H 1S 0.27337 444 2S 0.46603 445 3S 0.10229 446 4PX 0.00112 447 4PY 0.00197 448 4PZ 0.00536 449 5PX 0.00849 450 5PY 0.00757 451 5PZ -0.00042 452 6D 0 0.00051 453 6D+1 0.00048 454 6D-1 0.00064 455 6D+2 0.00006 456 6D-2 0.00026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027652 0.339669 -0.096387 -0.000942 -0.000754 0.000052 2 C 0.339669 4.501756 0.335311 -0.039327 0.004578 0.000567 3 N -0.096387 0.335311 6.538169 0.374223 -0.065591 0.004886 4 C -0.000942 -0.039327 0.374223 4.903524 0.433777 -0.028678 5 C -0.000754 0.004578 -0.065591 0.433777 5.207595 0.275429 6 C 0.000052 0.000567 0.004886 -0.028678 0.275429 5.280694 7 C -0.000017 -0.000406 -0.000313 -0.041785 0.001382 0.406320 8 C 0.000163 0.001215 0.003209 -0.076199 -0.053892 -0.025231 9 C 0.002448 -0.016006 -0.066940 0.471576 -0.046228 -0.033532 10 H 0.001007 -0.003744 -0.004618 -0.048578 0.005378 -0.002226 11 H 0.000000 0.000039 -0.000102 0.009841 -0.004386 0.012673 12 O 0.000000 0.000000 -0.000002 -0.001096 0.014075 -0.092108 13 H 0.000000 0.000000 -0.000002 -0.000352 0.004403 -0.006304 14 H 0.000000 0.000014 -0.000110 0.006971 -0.035947 0.425322 15 H -0.000029 -0.000058 -0.006820 -0.060367 0.416173 -0.024341 16 H 0.001908 -0.021766 0.370475 -0.062102 0.005852 0.001484 17 O -0.069444 0.726449 -0.128355 -0.015322 0.000372 0.000133 18 H 0.387311 -0.045112 0.008815 0.000915 0.000077 0.000000 19 H 0.390727 -0.039216 0.007335 0.000053 0.000011 -0.000002 20 H 0.387334 -0.034367 0.002451 0.000388 0.000076 -0.000006 7 8 9 10 11 12 1 C -0.000017 0.000163 0.002448 0.001007 0.000000 0.000000 2 C -0.000406 0.001215 -0.016006 -0.003744 0.000039 0.000000 3 N -0.000313 0.003209 -0.066940 -0.004618 -0.000102 -0.000002 4 C -0.041785 -0.076199 0.471576 -0.048578 0.009841 -0.001096 5 C 0.001382 -0.053892 -0.046228 0.005378 -0.004386 0.014075 6 C 0.406320 -0.025231 -0.033532 -0.002226 0.012673 -0.092108 7 C 4.775425 0.464183 -0.060023 0.007858 -0.067129 0.396822 8 C 0.464183 5.040922 0.453774 -0.038654 0.425668 -0.060747 9 C -0.060023 0.453774 5.041728 0.424505 -0.047498 0.003626 10 H 0.007858 -0.038654 0.424505 0.484553 -0.009233 -0.000069 11 H -0.067129 0.425668 -0.047498 -0.009233 0.554007 0.004929 12 O 0.396822 -0.060747 0.003626 -0.000069 0.004929 7.743014 13 H -0.047020 0.003092 -0.000600 0.000030 -0.000910 0.343342 14 H -0.058446 0.005200 -0.000558 0.000030 -0.000316 -0.005262 15 H 0.004918 -0.000442 0.005145 -0.000272 0.000056 -0.000093 16 H -0.000120 0.000099 0.001130 -0.000398 0.000026 0.000000 17 O -0.000212 0.003859 -0.005171 0.022344 0.000013 0.000000 18 H 0.000001 -0.000011 -0.000408 -0.000112 0.000000 0.000000 19 H 0.000001 -0.000009 -0.000093 0.000033 0.000000 0.000000 20 H 0.000001 -0.000011 -0.000194 -0.000060 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000029 0.001908 -0.069444 0.387311 2 C 0.000000 0.000014 -0.000058 -0.021766 0.726449 -0.045112 3 N -0.000002 -0.000110 -0.006820 0.370475 -0.128355 0.008815 4 C -0.000352 0.006971 -0.060367 -0.062102 -0.015322 0.000915 5 C 0.004403 -0.035947 0.416173 0.005852 0.000372 0.000077 6 C -0.006304 0.425322 -0.024341 0.001484 0.000133 0.000000 7 C -0.047020 -0.058446 0.004918 -0.000120 -0.000212 0.000001 8 C 0.003092 0.005200 -0.000442 0.000099 0.003859 -0.000011 9 C -0.000600 -0.000558 0.005145 0.001130 -0.005171 -0.000408 10 H 0.000030 0.000030 -0.000272 -0.000398 0.022344 -0.000112 11 H -0.000910 -0.000316 0.000056 0.000026 0.000013 0.000000 12 O 0.343342 -0.005262 -0.000093 0.000000 0.000000 0.000000 13 H 0.447116 0.003350 -0.000005 0.000000 0.000000 0.000000 14 H 0.003350 0.582105 -0.009997 -0.000059 0.000000 0.000000 15 H -0.000005 -0.009997 0.583683 0.004088 -0.000023 -0.000017 16 H 0.000000 -0.000059 0.004088 0.488591 0.004797 -0.002183 17 O 0.000000 0.000000 -0.000023 0.004797 7.818896 0.001909 18 H 0.000000 0.000000 -0.000017 -0.002183 0.001909 0.603766 19 H 0.000000 0.000000 0.000003 -0.000209 0.007346 -0.025497 20 H 0.000000 0.000000 0.000012 -0.001066 0.000763 -0.040593 19 20 1 C 0.390727 0.387334 2 C -0.039216 -0.034367 3 N 0.007335 0.002451 4 C 0.000053 0.000388 5 C 0.000011 0.000076 6 C -0.000002 -0.000006 7 C 0.000001 0.000001 8 C -0.000009 -0.000011 9 C -0.000093 -0.000194 10 H 0.000033 -0.000060 11 H 0.000000 0.000000 12 O 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000003 0.000012 16 H -0.000209 -0.001066 17 O 0.007346 0.000763 18 H -0.025497 -0.040593 19 H 0.536554 -0.018732 20 H -0.018732 0.571728 Mulliken charges: 1 1 C -0.370697 2 C 0.290403 3 N -0.275632 4 C 0.173480 5 C -0.162382 6 C -0.195133 7 C 0.218559 8 C -0.146189 9 C -0.126681 10 H 0.162225 11 H 0.122319 12 O -0.346431 13 H 0.253862 14 H 0.087702 15 H 0.088386 16 H 0.209452 17 O -0.368353 18 H 0.111139 19 H 0.141696 20 H 0.132274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014412 2 C 0.290403 3 N -0.066180 4 C 0.173480 5 C -0.073995 6 C -0.107430 7 C 0.218559 8 C -0.023869 9 C 0.035544 12 O -0.092569 17 O -0.368353 Electronic spatial extent (au): = 2227.2200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0013 Y= 4.7711 Z= 0.0265 Tot= 4.7712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2066 YY= -61.3628 ZZ= -67.6090 XY= -2.5987 XZ= 0.0412 YZ= 0.1109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1863 YY= 0.0300 ZZ= -6.2162 XY= -2.5987 XZ= 0.0412 YZ= 0.1109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.5302 YYY= 7.6689 ZZZ= 0.6712 XYY= 12.6246 XXY= 51.1077 XXZ= 0.7219 XZZ= -5.7361 YZZ= -1.7820 YYZ= -0.4270 XYZ= -0.0176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2086.7582 YYYY= -407.8170 ZZZZ= -76.9362 XXXY= 92.9867 XXXZ= 2.6720 YYYX= -23.3767 YYYZ= -0.6159 ZZZX= -1.7432 ZZZY= 0.3515 XXYY= -470.6100 XXZZ= -414.7128 YYZZ= -91.7795 XXYZ= 2.4569 YYXZ= 1.6598 ZZXY= -1.8308 N-N= 5.735827888305D+02 E-N=-2.349580807338D+03 KE= 5.126390490607D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.652353 29.141303 2 O -19.595307 29.140319 3 O -14.787671 22.067030 4 O -10.651429 15.967735 5 O -10.602612 15.969150 6 O -10.588276 15.968060 7 O -10.552256 15.966383 8 O -10.548419 15.968681 9 O -10.547346 15.970546 10 O -10.539523 15.963426 11 O -10.538235 15.972090 12 O -1.186831 2.559122 13 O -1.171123 2.507005 14 O -1.056832 2.032956 15 O -0.958638 1.584651 16 O -0.864541 1.582993 17 O -0.854179 1.561482 18 O -0.818367 1.657678 19 O -0.732420 1.553106 20 O -0.702936 1.614191 21 O -0.667441 1.731737 22 O -0.630070 1.300893 23 O -0.608246 1.712587 24 O -0.571346 1.729706 25 O -0.545919 1.665479 26 O -0.538959 1.164907 27 O -0.515639 1.388230 28 O -0.499337 1.668631 29 O -0.497990 1.451015 30 O -0.494480 1.463160 31 O -0.477575 1.428931 32 O -0.466685 1.826644 33 O -0.465677 1.320473 34 O -0.451409 1.778457 35 O -0.422540 1.580535 36 O -0.407055 1.561703 37 O -0.362478 1.767824 38 O -0.333339 2.324470 39 O -0.315749 1.101409 40 O -0.260281 1.604823 41 V 0.017408 1.237291 42 V 0.027713 1.632771 43 V 0.049156 0.582827 44 V 0.060265 0.693792 45 V 0.082015 1.520589 46 V 0.086148 0.656241 47 V 0.104825 0.644600 48 V 0.120186 0.563642 49 V 0.138415 0.599694 50 V 0.144198 0.818142 51 V 0.154867 0.712167 52 V 0.171143 0.657949 53 V 0.203651 1.050982 54 V 0.209695 1.475663 55 V 0.213779 0.945541 56 V 0.218222 1.270327 57 V 0.242499 1.115664 58 V 0.282637 1.131032 59 V 0.287347 1.021673 60 V 0.296379 0.834612 61 V 0.306964 1.039789 62 V 0.308330 1.078397 63 V 0.320037 1.101822 64 V 0.329158 1.787000 65 V 0.339824 0.944158 66 V 0.348949 1.358233 67 V 0.353326 1.128074 68 V 0.362961 1.000450 69 V 0.372004 1.317558 70 V 0.384370 1.514749 71 V 0.396965 1.335380 72 V 0.404808 1.171013 73 V 0.406650 1.350465 74 V 0.426407 1.675741 75 V 0.432663 1.309371 76 V 0.436432 1.668936 77 V 0.440534 1.777098 78 V 0.447252 1.201858 79 V 0.453916 1.547906 80 V 0.461488 1.569136 81 V 0.468030 1.664640 82 V 0.477778 1.270000 83 V 0.481222 1.362795 84 V 0.498601 1.347656 85 V 0.506644 1.527860 86 V 0.513634 1.578510 87 V 0.519315 1.317819 88 V 0.532126 1.634440 89 V 0.533353 1.262352 90 V 0.545371 1.328281 91 V 0.548573 1.583815 92 V 0.555534 1.649961 93 V 0.573460 1.608405 94 V 0.588778 1.715554 95 V 0.615974 1.550760 96 V 0.627751 1.392317 97 V 0.642218 2.023539 98 V 0.652196 1.805845 99 V 0.662700 1.273984 100 V 0.682073 1.475061 101 V 0.684815 1.960150 102 V 0.697497 1.496710 103 V 0.706980 1.501136 104 V 0.711474 1.387537 105 V 0.716567 1.494768 106 V 0.732610 1.671328 107 V 0.751525 1.696951 108 V 0.754940 1.764041 109 V 0.773148 1.773487 110 V 0.778500 1.518963 111 V 0.784810 1.402847 112 V 0.803470 1.691805 113 V 0.812090 1.589663 114 V 0.819252 2.179687 115 V 0.828464 2.022459 116 V 0.831996 1.426530 117 V 0.854525 1.688468 118 V 0.867833 1.428824 119 V 0.875537 1.495928 120 V 0.883758 1.505235 121 V 0.885929 1.564180 122 V 0.891469 1.733086 123 V 0.910100 1.477285 124 V 0.914363 1.532067 125 V 0.949683 1.658125 126 V 0.960885 1.662050 127 V 0.981193 1.717887 128 V 0.989891 1.555268 129 V 0.996327 1.653653 130 V 0.999836 1.768843 131 V 1.036240 1.672615 132 V 1.039977 1.631589 133 V 1.044640 1.704075 134 V 1.065447 1.800256 135 V 1.073550 1.732366 136 V 1.085214 1.696244 137 V 1.096023 1.907185 138 V 1.106665 1.688944 139 V 1.108969 1.916700 140 V 1.122147 1.560235 141 V 1.150170 2.093091 142 V 1.161001 1.922263 143 V 1.179324 1.801571 144 V 1.197515 1.893415 145 V 1.198340 1.862482 146 V 1.214649 1.906720 147 V 1.253355 2.035537 148 V 1.257772 2.111432 149 V 1.269342 2.003703 150 V 1.272563 2.078576 151 V 1.282371 2.123649 152 V 1.294595 2.220958 153 V 1.310994 2.147493 154 V 1.328341 2.442321 155 V 1.332811 2.398242 156 V 1.343359 2.228695 157 V 1.348960 2.141459 158 V 1.362867 2.282274 159 V 1.375715 2.294615 160 V 1.381400 2.286700 161 V 1.398230 1.976921 162 V 1.402910 2.294108 163 V 1.406844 2.360937 164 V 1.435716 2.339223 165 V 1.454439 2.475903 166 V 1.460530 2.666758 167 V 1.471092 2.503147 168 V 1.483750 2.445761 169 V 1.490242 2.788893 170 V 1.498524 2.463251 171 V 1.536448 2.908502 172 V 1.558306 2.802964 173 V 1.570065 2.973000 174 V 1.579512 2.723007 175 V 1.587663 3.216093 176 V 1.667180 3.060288 177 V 1.676388 2.475974 178 V 1.696452 2.998901 179 V 1.715544 2.686563 180 V 1.730121 2.935750 181 V 1.756625 3.409688 182 V 1.820984 2.766326 183 V 1.864286 3.128705 184 V 1.879404 2.807921 185 V 1.882915 3.126340 186 V 1.927541 2.879221 187 V 1.951417 3.061811 188 V 1.960613 3.393322 189 V 1.972372 3.226968 190 V 1.984445 3.207776 191 V 2.036807 3.859246 192 V 2.048263 4.179811 193 V 2.068374 3.398654 194 V 2.101534 4.002990 195 V 2.134523 3.395051 196 V 2.163653 4.531554 197 V 2.177544 3.930779 198 V 2.183263 4.225859 199 V 2.184994 3.469072 200 V 2.207319 4.290796 201 V 2.227944 3.858201 202 V 2.242150 4.803967 203 V 2.279079 3.986519 204 V 2.282140 4.534209 205 V 2.300347 3.868124 206 V 2.319591 4.078538 207 V 2.330213 3.912354 208 V 2.355355 3.908649 209 V 2.361977 3.740301 210 V 2.393240 4.002982 211 V 2.406345 4.062170 212 V 2.413695 4.069507 213 V 2.437530 3.850207 214 V 2.470600 4.034199 215 V 2.475970 4.064901 216 V 2.503774 3.965408 217 V 2.510146 3.902446 218 V 2.534376 4.026006 219 V 2.553765 4.526398 220 V 2.564886 4.280716 221 V 2.586010 4.088302 222 V 2.591073 4.288342 223 V 2.611095 4.431653 224 V 2.639629 4.418881 225 V 2.660494 3.774424 226 V 2.663525 4.435861 227 V 2.673001 3.812623 228 V 2.675203 4.374889 229 V 2.718555 4.020798 230 V 2.723358 4.060075 231 V 2.726951 4.030059 232 V 2.738425 4.145378 233 V 2.751013 4.526429 234 V 2.761891 3.632904 235 V 2.768614 4.077563 236 V 2.785444 4.310604 237 V 2.797710 4.316194 238 V 2.806416 4.063047 239 V 2.821446 3.987242 240 V 2.833689 4.150237 241 V 2.843218 4.257391 242 V 2.859931 4.321550 243 V 2.867248 4.077835 244 V 2.906057 4.364165 245 V 2.911598 4.207002 246 V 2.918349 4.091952 247 V 2.925929 4.318090 248 V 2.932645 4.483592 249 V 2.941458 4.397627 250 V 2.962617 4.357874 251 V 2.970859 4.403469 252 V 2.984596 4.518599 253 V 2.999126 4.415061 254 V 3.021412 4.418392 255 V 3.024012 4.323934 256 V 3.044640 4.599094 257 V 3.054188 4.531110 258 V 3.056046 4.601917 259 V 3.065272 4.645883 260 V 3.076035 4.477705 261 V 3.086974 4.616585 262 V 3.089252 4.800469 263 V 3.096216 4.835161 264 V 3.099437 4.289241 265 V 3.117656 4.774917 266 V 3.123442 4.496773 267 V 3.125175 4.458458 268 V 3.130623 4.575964 269 V 3.147781 4.631208 270 V 3.157587 4.308395 271 V 3.171159 4.641857 272 V 3.180896 4.868576 273 V 3.217111 4.828415 274 V 3.226467 4.694079 275 V 3.233891 4.623133 276 V 3.272503 4.520040 277 V 3.274896 4.362363 278 V 3.285773 4.453309 279 V 3.298940 5.245154 280 V 3.301691 4.956674 281 V 3.305636 4.679775 282 V 3.308228 4.840670 283 V 3.318841 4.763864 284 V 3.341190 4.856263 285 V 3.353046 4.720902 286 V 3.365042 4.719440 287 V 3.381246 4.739437 288 V 3.394885 4.552490 289 V 3.396939 4.456740 290 V 3.404740 4.746974 291 V 3.411162 4.605128 292 V 3.416375 4.810957 293 V 3.424450 4.826739 294 V 3.444120 4.992839 295 V 3.473006 5.041146 296 V 3.481545 4.748765 297 V 3.501108 5.297847 298 V 3.503490 4.949395 299 V 3.547284 4.982268 300 V 3.567363 4.773478 301 V 3.578129 5.085722 302 V 3.594953 5.115943 303 V 3.605230 4.969649 304 V 3.627273 5.197538 305 V 3.650154 5.370369 306 V 3.671502 4.853401 307 V 3.677963 5.020087 308 V 3.679555 4.777931 309 V 3.699079 5.222125 310 V 3.720235 5.513686 311 V 3.730800 5.291314 312 V 3.732877 4.902467 313 V 3.749384 4.905272 314 V 3.761032 5.186023 315 V 3.771230 5.150477 316 V 3.782998 5.394669 317 V 3.800732 4.791702 318 V 3.804985 5.144175 319 V 3.811164 4.893674 320 V 3.818854 4.919508 321 V 3.824404 5.327649 322 V 3.835184 5.430312 323 V 3.846804 5.443697 324 V 3.850348 5.793926 325 V 3.862489 4.790974 326 V 3.886815 5.472526 327 V 3.894794 5.198971 328 V 3.901115 5.513122 329 V 3.918834 5.369758 330 V 3.941075 5.059883 331 V 3.956418 5.223341 332 V 3.971648 5.221142 333 V 3.977478 5.069884 334 V 3.994929 5.602397 335 V 4.017372 5.116806 336 V 4.038701 5.186264 337 V 4.047702 5.163096 338 V 4.052330 5.851098 339 V 4.072963 5.451024 340 V 4.080682 5.941934 341 V 4.106896 5.727487 342 V 4.114402 5.662574 343 V 4.128627 5.829388 344 V 4.146763 6.367750 345 V 4.151269 6.629419 346 V 4.179857 6.918747 347 V 4.193603 6.188804 348 V 4.200305 5.864262 349 V 4.220949 5.617394 350 V 4.236653 6.010055 351 V 4.238771 5.659540 352 V 4.255086 5.778718 353 V 4.273196 6.260919 354 V 4.278884 5.613763 355 V 4.300417 6.387332 356 V 4.309907 5.726914 357 V 4.323513 5.882065 358 V 4.336661 5.958577 359 V 4.337583 5.904868 360 V 4.360419 5.871495 361 V 4.375409 6.301968 362 V 4.399355 6.392753 363 V 4.433222 6.799702 364 V 4.500912 6.947335 365 V 4.505383 6.592053 366 V 4.548298 6.327549 367 V 4.574674 6.909568 368 V 4.625882 5.963315 369 V 4.640830 6.814420 370 V 4.656171 6.663756 371 V 4.679095 6.428938 372 V 4.680923 6.051831 373 V 4.693751 5.906198 374 V 4.720697 6.634201 375 V 4.734535 5.845167 376 V 4.745975 6.224545 377 V 4.764348 6.524726 378 V 4.781921 6.751588 379 V 4.786875 6.608282 380 V 4.832129 6.444702 381 V 4.840131 6.553713 382 V 4.850201 6.880374 383 V 4.894441 7.069553 384 V 4.962677 6.625056 385 V 4.975047 6.939903 386 V 4.985927 6.400908 387 V 4.999952 6.009799 388 V 5.007115 6.860284 389 V 5.025197 6.893488 390 V 5.052345 6.364856 391 V 5.076004 6.895213 392 V 5.082165 6.805991 393 V 5.098493 6.556265 394 V 5.121547 6.962901 395 V 5.140719 6.524047 396 V 5.184918 7.048059 397 V 5.204288 7.074980 398 V 5.212622 6.494428 399 V 5.226593 6.740811 400 V 5.293351 7.052938 401 V 5.298698 7.443785 402 V 5.305687 6.644999 403 V 5.315601 7.021612 404 V 5.332142 6.957437 405 V 5.374513 7.632855 406 V 5.379212 7.537781 407 V 5.394895 7.424661 408 V 5.443864 7.420548 409 V 5.534372 6.966760 410 V 5.564146 7.586421 411 V 5.570425 7.021335 412 V 5.615617 7.652548 413 V 5.664829 7.568145 414 V 5.693384 7.232137 415 V 5.708881 7.743223 416 V 5.752442 7.410505 417 V 5.797238 7.312856 418 V 5.840774 7.690457 419 V 5.864452 7.816584 420 V 5.905533 7.707101 421 V 5.909580 7.886713 422 V 5.944622 8.343059 423 V 6.017635 8.223094 424 V 6.043576 8.504726 425 V 6.208046 8.544983 426 V 6.223130 8.577822 427 V 6.252337 8.504892 428 V 6.356519 9.451221 429 V 6.417179 9.357883 430 V 6.436975 9.185591 431 V 6.437511 9.127102 432 V 6.525028 9.480485 433 V 6.601473 8.623346 434 V 6.631292 9.517434 435 V 6.660947 8.756662 436 V 6.774149 9.277667 437 V 6.794825 9.833828 438 V 6.818986 9.522767 439 V 6.866065 9.424180 440 V 6.943736 9.606466 441 V 7.060100 9.787765 442 V 7.105507 10.353134 443 V 7.125731 9.415923 444 V 7.271541 10.234039 445 V 7.415372 10.424514 446 V 8.614599 19.784571 447 V 9.979711 25.645706 448 V 12.164342 30.445120 449 V 12.424113 32.818414 450 V 12.727819 32.164339 451 V 12.830781 31.896783 452 V 13.107599 34.304758 453 V 13.441055 32.677597 454 V 13.523801 33.161678 455 V 13.795899 35.027942 456 V 15.542927 37.791787 Total kinetic energy from orbitals= 5.126390490607D+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: 6. Acetaminophen NBO (C8H9O2N) Storage needed: 625716 in NPA, 833542 in NBO ( 33552232 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.40597 2 C 1 S Val( 2S) 1.13111 -0.33073 3 C 1 S Ryd( 3S) 0.00024 1.23465 4 C 1 S Ryd( 4S) 0.00001 5.33090 5 C 1 px Val( 2p) 1.13055 -0.13608 6 C 1 px Ryd( 3p) 0.00093 0.93225 7 C 1 px Ryd( 4p) 0.00012 2.13622 8 C 1 py Val( 2p) 1.20604 -0.13448 9 C 1 py Ryd( 3p) 0.00120 0.95341 10 C 1 py Ryd( 4p) 0.00004 2.22631 11 C 1 pz Val( 2p) 1.21396 -0.13672 12 C 1 pz Ryd( 3p) 0.00018 0.88331 13 C 1 pz Ryd( 4p) 0.00002 2.23230 14 C 1 dxy Ryd( 4d) 0.00073 3.51301 15 C 1 dxy Ryd( 3d) 0.00005 2.85276 16 C 1 dxz Ryd( 4d) 0.00012 2.82948 17 C 1 dxz Ryd( 3d) 0.00010 2.59072 18 C 1 dyz Ryd( 4d) 0.00070 3.17751 19 C 1 dyz Ryd( 3d) 0.00008 2.56295 20 C 1 dx2y2 Ryd( 4d) 0.00054 3.20344 21 C 1 dx2y2 Ryd( 3d) 0.00009 2.83088 22 C 1 dz2 Ryd( 4d) 0.00051 3.26530 23 C 1 dz2 Ryd( 3d) 0.00008 2.73377 24 C 1 f(0) Ryd( 4f) 0.00004 3.67004 25 C 1 f(C1) Ryd( 4f) 0.00001 3.52343 26 C 1 f(S1) Ryd( 4f) 0.00012 4.00193 27 C 1 f(C2) Ryd( 4f) 0.00004 3.58825 28 C 1 f(S2) Ryd( 4f) 0.00003 3.60382 29 C 1 f(C3) Ryd( 4f) 0.00004 3.76619 30 C 1 f(S3) Ryd( 4f) 0.00015 3.80376 31 C 2 S Cor( 1S) 1.99952 -10.52552 32 C 2 S Val( 2S) 0.79361 -0.13582 33 C 2 S Ryd( 4S) 0.00367 1.92134 34 C 2 S Ryd( 3S) 0.00021 1.78990 35 C 2 px Val( 2p) 0.90770 -0.04765 36 C 2 px Ryd( 3p) 0.00432 1.56059 37 C 2 px Ryd( 4p) 0.00014 1.82717 38 C 2 py Val( 2p) 0.79583 0.00044 39 C 2 py Ryd( 3p) 0.01402 1.28099 40 C 2 py Ryd( 4p) 0.00017 2.99661 41 C 2 pz Val( 2p) 0.76987 -0.10924 42 C 2 pz Ryd( 3p) 0.00134 0.82997 43 C 2 pz Ryd( 4p) 0.00030 1.77744 44 C 2 dxy Ryd( 4d) 0.00147 4.42398 45 C 2 dxy Ryd( 3d) 0.00014 3.45113 46 C 2 dxz Ryd( 4d) 0.00063 2.75532 47 C 2 dxz Ryd( 3d) 0.00002 2.33810 48 C 2 dyz Ryd( 4d) 0.00184 3.23569 49 C 2 dyz Ryd( 3d) 0.00017 2.40791 50 C 2 dx2y2 Ryd( 4d) 0.00049 4.29632 51 C 2 dx2y2 Ryd( 3d) 0.00020 3.80096 52 C 2 dz2 Ryd( 4d) 0.00010 4.73371 53 C 2 dz2 Ryd( 3d) 0.00037 3.33116 54 C 2 f(0) Ryd( 4f) 0.00010 3.43554 55 C 2 f(C1) Ryd( 4f) 0.00005 3.49337 56 C 2 f(S1) Ryd( 4f) 0.00006 3.68547 57 C 2 f(C2) Ryd( 4f) 0.00009 3.47235 58 C 2 f(S2) Ryd( 4f) 0.00003 3.54541 59 C 2 f(C3) Ryd( 4f) 0.00004 4.65442 60 C 2 f(S3) Ryd( 4f) 0.00011 4.67910 61 N 3 S Cor( 1S) 1.99938 -14.61541 62 N 3 S Val( 2S) 1.25044 -0.58864 63 N 3 S Ryd( 3S) 0.00080 1.74137 64 N 3 S Ryd( 4S) 0.00004 8.73602 65 N 3 px Val( 2p) 1.28009 -0.27112 66 N 3 px Ryd( 3p) 0.00081 1.62444 67 N 3 px Ryd( 4p) 0.00017 4.81440 68 N 3 py Val( 2p) 1.36480 -0.27632 69 N 3 py Ryd( 3p) 0.00325 1.51106 70 N 3 py Ryd( 4p) 0.00011 4.29934 71 N 3 pz Val( 2p) 1.69579 -0.31801 72 N 3 pz Ryd( 3p) 0.00393 0.68503 73 N 3 pz Ryd( 4p) 0.00009 3.25781 74 N 3 dxy Ryd( 3d) 0.00210 2.34954 75 N 3 dxy Ryd( 4d) 0.00016 5.08677 76 N 3 dxz Ryd( 3d) 0.00071 1.49349 77 N 3 dxz Ryd( 4d) 0.00018 4.52158 78 N 3 dyz Ryd( 3d) 0.00021 1.35899 79 N 3 dyz Ryd( 4d) 0.00004 4.45433 80 N 3 dx2y2 Ryd( 3d) 0.00153 2.15449 81 N 3 dx2y2 Ryd( 4d) 0.00023 5.20177 82 N 3 dz2 Ryd( 3d) 0.00164 1.86377 83 N 3 dz2 Ryd( 4d) 0.00004 4.92694 84 N 3 f(0) Ryd( 4f) 0.00061 4.41140 85 N 3 f(C1) Ryd( 4f) 0.00028 4.68593 86 N 3 f(S1) Ryd( 4f) 0.00021 4.58112 87 N 3 f(C2) Ryd( 4f) 0.00002 4.55708 88 N 3 f(S2) Ryd( 4f) 0.00003 4.49085 89 N 3 f(C3) Ryd( 4f) 0.00011 5.30384 90 N 3 f(S3) Ryd( 4f) 0.00017 5.36349 91 C 4 S Cor( 1S) 1.99902 -10.44401 92 C 4 S Val( 2S) 0.85552 -0.15122 93 C 4 S Ryd( 3S) 0.00153 2.05978 94 C 4 S Ryd( 4S) 0.00007 2.19405 95 C 4 px Val( 2p) 0.88102 -0.04167 96 C 4 px Ryd( 3p) 0.00489 1.48321 97 C 4 px Ryd( 4p) 0.00015 3.14239 98 C 4 py Val( 2p) 1.08618 -0.08451 99 C 4 py Ryd( 3p) 0.00441 1.69333 100 C 4 py Ryd( 4p) 0.00016 2.94652 101 C 4 pz Val( 2p) 1.03559 -0.12434 102 C 4 pz Ryd( 3p) 0.00257 0.65936 103 C 4 pz Ryd( 4p) 0.00024 2.19717 104 C 4 dxy Ryd( 3d) 0.00156 3.01796 105 C 4 dxy Ryd( 4d) 0.00062 4.57866 106 C 4 dxz Ryd( 3d) 0.00031 1.25953 107 C 4 dxz Ryd( 4d) 0.00074 3.23061 108 C 4 dyz Ryd( 3d) 0.00007 1.24915 109 C 4 dyz Ryd( 4d) 0.00036 3.21497 110 C 4 dx2y2 Ryd( 3d) 0.00184 2.52770 111 C 4 dx2y2 Ryd( 4d) 0.00042 4.17207 112 C 4 dz2 Ryd( 3d) 0.00023 2.42311 113 C 4 dz2 Ryd( 4d) 0.00017 4.57117 114 C 4 f(0) Ryd( 4f) 0.00024 3.39971 115 C 4 f(C1) Ryd( 4f) 0.00009 3.62974 116 C 4 f(S1) Ryd( 4f) 0.00023 3.72671 117 C 4 f(C2) Ryd( 4f) 0.00002 3.55396 118 C 4 f(S2) Ryd( 4f) 0.00001 3.54201 119 C 4 f(C3) Ryd( 4f) 0.00007 4.97395 120 C 4 f(S3) Ryd( 4f) 0.00008 4.76302 121 C 5 S Cor( 1S) 1.99919 -10.40033 122 C 5 S Val( 2S) 0.95753 -0.21389 123 C 5 S Ryd( 3S) 0.00134 1.92293 124 C 5 S Ryd( 4S) 0.00018 3.03196 125 C 5 px Val( 2p) 1.06473 -0.07890 126 C 5 px Ryd( 3p) 0.00326 1.54479 127 C 5 px Ryd( 4p) 0.00022 3.15808 128 C 5 py Val( 2p) 1.13943 -0.07806 129 C 5 py Ryd( 3p) 0.00374 1.41252 130 C 5 py Ryd( 4p) 0.00006 3.13317 131 C 5 pz Val( 2p) 1.03945 -0.12772 132 C 5 pz Ryd( 3p) 0.00110 0.70116 133 C 5 pz Ryd( 4p) 0.00014 2.10093 134 C 5 dxy Ryd( 3d) 0.00163 2.46970 135 C 5 dxy Ryd( 4d) 0.00072 3.85668 136 C 5 dxz Ryd( 3d) 0.00015 1.23362 137 C 5 dxz Ryd( 4d) 0.00026 3.17492 138 C 5 dyz Ryd( 3d) 0.00029 1.17416 139 C 5 dyz Ryd( 4d) 0.00010 3.18420 140 C 5 dx2y2 Ryd( 3d) 0.00090 2.61473 141 C 5 dx2y2 Ryd( 4d) 0.00058 3.90053 142 C 5 dz2 Ryd( 3d) 0.00053 2.41246 143 C 5 dz2 Ryd( 4d) 0.00015 3.76591 144 C 5 f(0) Ryd( 4f) 0.00026 3.32064 145 C 5 f(C1) Ryd( 4f) 0.00021 3.73422 146 C 5 f(S1) Ryd( 4f) 0.00027 3.56898 147 C 5 f(C2) Ryd( 4f) 0.00002 3.49664 148 C 5 f(S2) Ryd( 4f) 0.00002 3.49553 149 C 5 f(C3) Ryd( 4f) 0.00013 4.93228 150 C 5 f(S3) Ryd( 4f) 0.00011 4.69283 151 C 6 S Cor( 1S) 1.99915 -10.39724 152 C 6 S Val( 2S) 0.96925 -0.21732 153 C 6 S Ryd( 3S) 0.00130 1.82487 154 C 6 S Ryd( 4S) 0.00018 3.01509 155 C 6 px Val( 2p) 1.10840 -0.08557 156 C 6 px Ryd( 3p) 0.00424 1.36162 157 C 6 px Ryd( 4p) 0.00025 3.19486 158 C 6 py Val( 2p) 1.11344 -0.08013 159 C 6 py Ryd( 3p) 0.00282 1.40405 160 C 6 py Ryd( 4p) 0.00013 3.03048 161 C 6 pz Val( 2p) 1.07024 -0.13019 162 C 6 pz Ryd( 3p) 0.00130 0.66188 163 C 6 pz Ryd( 4p) 0.00012 2.08664 164 C 6 dxy Ryd( 3d) 0.00121 2.11035 165 C 6 dxy Ryd( 4d) 0.00075 3.73360 166 C 6 dxz Ryd( 3d) 0.00029 1.26222 167 C 6 dxz Ryd( 4d) 0.00024 3.02932 168 C 6 dyz Ryd( 3d) 0.00061 1.21221 169 C 6 dyz Ryd( 4d) 0.00012 3.02392 170 C 6 dx2y2 Ryd( 3d) 0.00172 2.60847 171 C 6 dx2y2 Ryd( 4d) 0.00022 3.71308 172 C 6 dz2 Ryd( 3d) 0.00060 2.28506 173 C 6 dz2 Ryd( 4d) 0.00016 3.50686 174 C 6 f(0) Ryd( 4f) 0.00034 3.29302 175 C 6 f(C1) Ryd( 4f) 0.00025 3.61335 176 C 6 f(S1) Ryd( 4f) 0.00025 3.52933 177 C 6 f(C2) Ryd( 4f) 0.00004 3.48252 178 C 6 f(S2) Ryd( 4f) 0.00002 3.42819 179 C 6 f(C3) Ryd( 4f) 0.00015 4.89878 180 C 6 f(S3) Ryd( 4f) 0.00013 4.75228 181 C 7 S Cor( 1S) 1.99887 -10.46486 182 C 7 S Val( 2S) 0.85293 -0.14620 183 C 7 S Ryd( 3S) 0.00205 1.91723 184 C 7 S Ryd( 4S) 0.00011 2.26885 185 C 7 px Val( 2p) 0.78273 -0.04063 186 C 7 px Ryd( 3p) 0.00453 1.26736 187 C 7 px Ryd( 4p) 0.00026 3.39396 188 C 7 py Val( 2p) 1.06382 -0.07526 189 C 7 py Ryd( 3p) 0.00383 1.48525 190 C 7 py Ryd( 4p) 0.00014 2.24106 191 C 7 pz Val( 2p) 0.97726 -0.11852 192 C 7 pz Ryd( 3p) 0.00137 0.73201 193 C 7 pz Ryd( 4p) 0.00026 1.99110 194 C 7 dxy Ryd( 4d) 0.00082 4.59460 195 C 7 dxy Ryd( 3d) 0.00025 4.21443 196 C 7 dxz Ryd( 4d) 0.00152 2.85514 197 C 7 dxz Ryd( 3d) 0.00029 2.29396 198 C 7 dyz Ryd( 4d) 0.00042 2.91773 199 C 7 dyz Ryd( 3d) 0.00001 2.42270 200 C 7 dx2y2 Ryd( 3d) 0.00067 4.32778 201 C 7 dx2y2 Ryd( 4d) 0.00023 4.68962 202 C 7 dz2 Ryd( 4d) 0.00022 4.78405 203 C 7 dz2 Ryd( 3d) 0.00033 3.81287 204 C 7 f(0) Ryd( 4f) 0.00035 3.33475 205 C 7 f(C1) Ryd( 4f) 0.00013 3.48430 206 C 7 f(S1) Ryd( 4f) 0.00021 3.54551 207 C 7 f(C2) Ryd( 4f) 0.00005 3.46296 208 C 7 f(S2) Ryd( 4f) 0.00002 3.41702 209 C 7 f(C3) Ryd( 4f) 0.00013 4.50021 210 C 7 f(S3) Ryd( 4f) 0.00019 4.55165 211 C 8 S Cor( 1S) 1.99916 -10.38708 212 C 8 S Val( 2S) 0.97304 -0.20621 213 C 8 S Ryd( 3S) 0.00117 1.91880 214 C 8 S Ryd( 4S) 0.00016 2.91886 215 C 8 px Val( 2p) 1.06913 -0.06453 216 C 8 px Ryd( 3p) 0.00424 1.40658 217 C 8 px Ryd( 4p) 0.00020 3.09348 218 C 8 py Val( 2p) 1.15063 -0.07173 219 C 8 py Ryd( 3p) 0.00342 1.44359 220 C 8 py Ryd( 4p) 0.00008 2.98313 221 C 8 pz Val( 2p) 1.03133 -0.11490 222 C 8 pz Ryd( 3p) 0.00143 0.69046 223 C 8 pz Ryd( 4p) 0.00013 2.07758 224 C 8 dxy Ryd( 3d) 0.00163 2.34239 225 C 8 dxy Ryd( 4d) 0.00064 3.76599 226 C 8 dxz Ryd( 3d) 0.00008 1.23374 227 C 8 dxz Ryd( 4d) 0.00022 3.10514 228 C 8 dyz Ryd( 3d) 0.00091 1.13819 229 C 8 dyz Ryd( 4d) 0.00012 3.09637 230 C 8 dx2y2 Ryd( 3d) 0.00147 2.37904 231 C 8 dx2y2 Ryd( 4d) 0.00038 3.85532 232 C 8 dz2 Ryd( 3d) 0.00050 2.24647 233 C 8 dz2 Ryd( 4d) 0.00013 3.63519 234 C 8 f(0) Ryd( 4f) 0.00031 3.30162 235 C 8 f(C1) Ryd( 4f) 0.00021 3.66005 236 C 8 f(S1) Ryd( 4f) 0.00028 3.51065 237 C 8 f(C2) Ryd( 4f) 0.00003 3.46156 238 C 8 f(S2) Ryd( 4f) 0.00004 3.47472 239 C 8 f(C3) Ryd( 4f) 0.00015 5.05358 240 C 8 f(S3) Ryd( 4f) 0.00013 4.64837 241 C 9 S Cor( 1S) 1.99917 -10.38674 242 C 9 S Val( 2S) 0.97004 -0.20189 243 C 9 S Ryd( 3S) 0.00119 1.98086 244 C 9 S Ryd( 4S) 0.00012 3.06999 245 C 9 px Val( 2p) 1.10453 -0.06502 246 C 9 px Ryd( 3p) 0.00330 1.66536 247 C 9 px Ryd( 4p) 0.00020 2.97536 248 C 9 py Val( 2p) 1.12688 -0.06131 249 C 9 py Ryd( 3p) 0.00326 1.42214 250 C 9 py Ryd( 4p) 0.00011 3.17643 251 C 9 pz Val( 2p) 0.99589 -0.10947 252 C 9 pz Ryd( 3p) 0.00117 0.70926 253 C 9 pz Ryd( 4p) 0.00014 2.15850 254 C 9 dxy Ryd( 3d) 0.00134 2.29416 255 C 9 dxy Ryd( 4d) 0.00098 3.87525 256 C 9 dxz Ryd( 3d) 0.00022 1.28017 257 C 9 dxz Ryd( 4d) 0.00018 3.14016 258 C 9 dyz Ryd( 3d) 0.00033 1.27913 259 C 9 dyz Ryd( 4d) 0.00012 3.14452 260 C 9 dx2y2 Ryd( 3d) 0.00155 2.86908 261 C 9 dx2y2 Ryd( 4d) 0.00032 3.80952 262 C 9 dz2 Ryd( 3d) 0.00054 2.49727 263 C 9 dz2 Ryd( 4d) 0.00014 3.69501 264 C 9 f(0) Ryd( 4f) 0.00023 3.33572 265 C 9 f(C1) Ryd( 4f) 0.00021 3.72304 266 C 9 f(S1) Ryd( 4f) 0.00028 3.62311 267 C 9 f(C2) Ryd( 4f) 0.00002 3.55039 268 C 9 f(S2) Ryd( 4f) 0.00002 3.47387 269 C 9 f(C3) Ryd( 4f) 0.00015 4.99278 270 C 9 f(S3) Ryd( 4f) 0.00009 4.65583 271 H 10 S Val( 1S) 0.74410 0.09994 272 H 10 S Ryd( 2S) 0.00085 1.31173 273 H 10 S Ryd( 3S) 0.00016 1.91853 274 H 10 px Ryd( 3p) 0.00017 4.44009 275 H 10 px Ryd( 2p) 0.00006 3.46841 276 H 10 py Ryd( 3p) 0.00020 4.51963 277 H 10 py Ryd( 2p) 0.00013 3.72960 278 H 10 pz Ryd( 3p) 0.00003 3.82283 279 H 10 pz Ryd( 2p) 0.00007 1.67497 280 H 10 dxy Ryd( 3d) 0.00008 4.24451 281 H 10 dxz Ryd( 3d) 0.00003 3.73536 282 H 10 dyz Ryd( 3d) 0.00004 3.85254 283 H 10 dx2y2 Ryd( 3d) 0.00008 4.26356 284 H 10 dz2 Ryd( 3d) 0.00008 4.03742 285 H 11 S Val( 1S) 0.77629 0.06282 286 H 11 S Ryd( 2S) 0.00082 0.87550 287 H 11 S Ryd( 3S) 0.00018 1.93484 288 H 11 px Ryd( 3p) 0.00007 3.95249 289 H 11 px Ryd( 2p) 0.00010 2.87593 290 H 11 py Ryd( 2p) 0.00040 4.07865 291 H 11 py Ryd( 3p) 0.00006 4.49625 292 H 11 pz Ryd( 3p) 0.00000 3.71364 293 H 11 pz Ryd( 2p) 0.00014 1.65761 294 H 11 dxy Ryd( 3d) 0.00010 4.18825 295 H 11 dxz Ryd( 3d) 0.00002 3.55222 296 H 11 dyz Ryd( 3d) 0.00006 3.96163 297 H 11 dx2y2 Ryd( 3d) 0.00008 4.18752 298 H 11 dz2 Ryd( 3d) 0.00007 3.92112 299 O 12 S Cor( 1S) 1.99980 -19.43765 300 O 12 S Val( 2S) 1.65348 -0.99946 301 O 12 S Ryd( 3S) 0.00040 1.97276 302 O 12 S Ryd( 4S) 0.00001 9.55425 303 O 12 px Val( 2p) 1.43526 -0.34407 304 O 12 px Ryd( 3p) 0.00126 0.76887 305 O 12 px Ryd( 4p) 0.00003 4.94367 306 O 12 py Val( 2p) 1.68430 -0.37359 307 O 12 py Ryd( 3p) 0.00110 1.03081 308 O 12 py Ryd( 4p) 0.00006 4.56126 309 O 12 pz Val( 2p) 1.88921 -0.39776 310 O 12 pz Ryd( 3p) 0.00240 0.80160 311 O 12 pz Ryd( 4p) 0.00000 3.90082 312 O 12 dxy Ryd( 3d) 0.00159 3.27404 313 O 12 dxy Ryd( 4d) 0.00009 6.84078 314 O 12 dxz Ryd( 3d) 0.00051 2.34145 315 O 12 dxz Ryd( 4d) 0.00003 6.40836 316 O 12 dyz Ryd( 3d) 0.00199 2.22585 317 O 12 dyz Ryd( 4d) 0.00008 6.21350 318 O 12 dx2y2 Ryd( 3d) 0.00142 3.28814 319 O 12 dx2y2 Ryd( 4d) 0.00007 6.75088 320 O 12 dz2 Ryd( 3d) 0.00100 2.70289 321 O 12 dz2 Ryd( 4d) 0.00002 6.61619 322 O 12 f(0) Ryd( 4f) 0.00020 5.50735 323 O 12 f(C1) Ryd( 4f) 0.00009 5.51110 324 O 12 f(S1) Ryd( 4f) 0.00005 5.51056 325 O 12 f(C2) Ryd( 4f) 0.00002 5.52099 326 O 12 f(S2) Ryd( 4f) 0.00002 5.56172 327 O 12 f(C3) Ryd( 4f) 0.00009 6.05475 328 O 12 f(S3) Ryd( 4f) 0.00003 6.02490 329 H 13 S Val( 1S) 0.52352 0.13579 330 H 13 S Ryd( 2S) 0.00074 0.87865 331 H 13 S Ryd( 3S) 0.00047 1.91474 332 H 13 px Ryd( 2p) 0.00072 2.39466 333 H 13 px Ryd( 3p) 0.00018 3.81255 334 H 13 py Ryd( 2p) 0.00056 3.00265 335 H 13 py Ryd( 3p) 0.00037 3.90481 336 H 13 pz Ryd( 2p) 0.00222 1.65435 337 H 13 pz Ryd( 3p) 0.00002 3.34965 338 H 13 dxy Ryd( 3d) 0.00004 4.21794 339 H 13 dxz Ryd( 3d) 0.00002 3.48852 340 H 13 dyz Ryd( 3d) 0.00001 3.78376 341 H 13 dx2y2 Ryd( 3d) 0.00004 4.10760 342 H 13 dz2 Ryd( 3d) 0.00001 3.77034 343 H 14 S Val( 1S) 0.79315 0.03247 344 H 14 S Ryd( 2S) 0.00101 0.91739 345 H 14 S Ryd( 3S) 0.00016 1.85406 346 H 14 px Ryd( 3p) 0.00019 4.08989 347 H 14 px Ryd( 2p) 0.00010 3.28228 348 H 14 py Ryd( 3p) 0.00028 4.13308 349 H 14 py Ryd( 2p) 0.00010 3.82824 350 H 14 pz Ryd( 3p) 0.00001 3.79579 351 H 14 pz Ryd( 2p) 0.00019 1.52744 352 H 14 dxy Ryd( 3d) 0.00012 4.14427 353 H 14 dxz Ryd( 3d) 0.00003 3.66820 354 H 14 dyz Ryd( 3d) 0.00005 3.78864 355 H 14 dx2y2 Ryd( 3d) 0.00005 4.17271 356 H 14 dz2 Ryd( 3d) 0.00008 3.87705 357 H 15 S Val( 1S) 0.79709 0.03369 358 H 15 S Ryd( 2S) 0.00072 1.26008 359 H 15 S Ryd( 3S) 0.00017 1.66937 360 H 15 px Ryd( 3p) 0.00007 4.13617 361 H 15 px Ryd( 2p) 0.00008 2.79523 362 H 15 py Ryd( 3p) 0.00035 4.44330 363 H 15 py Ryd( 2p) 0.00008 4.14608 364 H 15 pz Ryd( 3p) 0.00002 3.84663 365 H 15 pz Ryd( 2p) 0.00012 1.53642 366 H 15 dxy Ryd( 3d) 0.00007 4.18038 367 H 15 dxz Ryd( 3d) 0.00002 3.53574 368 H 15 dyz Ryd( 3d) 0.00006 3.94808 369 H 15 dx2y2 Ryd( 3d) 0.00008 4.17679 370 H 15 dz2 Ryd( 3d) 0.00008 3.98805 371 H 16 S Val( 1S) 0.60891 0.08639 372 H 16 S Ryd( 2S) 0.00176 0.53545 373 H 16 S Ryd( 3S) 0.00024 2.22111 374 H 16 px Ryd( 2p) 0.00019 2.75478 375 H 16 px Ryd( 3p) 0.00007 4.02273 376 H 16 py Ryd( 3p) 0.00008 4.59764 377 H 16 py Ryd( 2p) 0.00013 3.89448 378 H 16 pz Ryd( 2p) 0.00066 1.99602 379 H 16 pz Ryd( 3p) 0.00001 3.48143 380 H 16 dxy Ryd( 3d) 0.00007 4.35295 381 H 16 dxz Ryd( 3d) 0.00002 3.46060 382 H 16 dyz Ryd( 3d) 0.00008 4.06843 383 H 16 dx2y2 Ryd( 3d) 0.00003 4.37348 384 H 16 dz2 Ryd( 3d) 0.00003 3.89275 385 O 17 S Cor( 1S) 1.99978 -19.31390 386 O 17 S Val( 2S) 1.69373 -0.97789 387 O 17 S Ryd( 3S) 0.00026 2.64812 388 O 17 S Ryd( 4S) 0.00003 8.67913 389 O 17 px Val( 2p) 1.86705 -0.32616 390 O 17 px Ryd( 3p) 0.00199 1.16302 391 O 17 px Ryd( 4p) 0.00001 4.25802 392 O 17 py Val( 2p) 1.55984 -0.33310 393 O 17 py Ryd( 3p) 0.00119 1.14894 394 O 17 py Ryd( 4p) 0.00010 5.45478 395 O 17 pz Val( 2p) 1.47244 -0.27537 396 O 17 pz Ryd( 3p) 0.00128 0.87115 397 O 17 pz Ryd( 4p) 0.00001 3.99243 398 O 17 dxy Ryd( 3d) 0.00473 1.95206 399 O 17 dxy Ryd( 4d) 0.00005 6.56766 400 O 17 dxz Ryd( 3d) 0.00011 1.60036 401 O 17 dxz Ryd( 4d) 0.00001 6.25152 402 O 17 dyz Ryd( 3d) 0.00610 1.69432 403 O 17 dyz Ryd( 4d) 0.00006 6.40294 404 O 17 dx2y2 Ryd( 3d) 0.00728 2.19612 405 O 17 dx2y2 Ryd( 4d) 0.00003 6.70286 406 O 17 dz2 Ryd( 3d) 0.00222 1.81823 407 O 17 dz2 Ryd( 4d) 0.00001 6.45098 408 O 17 f(0) Ryd( 4f) 0.00007 5.41163 409 O 17 f(C1) Ryd( 4f) 0.00001 5.26257 410 O 17 f(S1) Ryd( 4f) 0.00012 5.60816 411 O 17 f(C2) Ryd( 4f) 0.00019 5.54588 412 O 17 f(S2) Ryd( 4f) 0.00001 5.41277 413 O 17 f(C3) Ryd( 4f) 0.00026 5.90675 414 O 17 f(S3) Ryd( 4f) 0.00028 5.76931 415 H 18 S Val( 1S) 0.78723 0.01347 416 H 18 S Ryd( 2S) 0.00067 0.47709 417 H 18 S Ryd( 3S) 0.00014 2.05436 418 H 18 px Ryd( 3p) 0.00003 3.89116 419 H 18 px Ryd( 2p) 0.00026 1.50003 420 H 18 py Ryd( 3p) 0.00030 4.06366 421 H 18 py Ryd( 2p) 0.00006 3.00798 422 H 18 pz Ryd( 3p) 0.00024 4.02956 423 H 18 pz Ryd( 2p) 0.00006 2.90453 424 H 18 dxy Ryd( 3d) 0.00002 3.72348 425 H 18 dxz Ryd( 3d) 0.00008 3.68175 426 H 18 dyz Ryd( 3d) 0.00010 4.07189 427 H 18 dx2y2 Ryd( 3d) 0.00008 3.72962 428 H 18 dz2 Ryd( 3d) 0.00005 3.91300 429 H 19 S Val( 1S) 0.76357 0.04273 430 H 19 S Ryd( 2S) 0.00084 0.58322 431 H 19 S Ryd( 3S) 0.00013 1.91871 432 H 19 px Ryd( 3p) 0.00031 4.01021 433 H 19 px Ryd( 2p) 0.00009 3.12326 434 H 19 py Ryd( 3p) 0.00023 3.94712 435 H 19 py Ryd( 2p) 0.00011 2.95853 436 H 19 pz Ryd( 3p) 0.00004 3.84047 437 H 19 pz Ryd( 2p) 0.00003 1.66934 438 H 19 dxy Ryd( 3d) 0.00011 4.07976 439 H 19 dxz Ryd( 3d) 0.00009 3.72646 440 H 19 dyz Ryd( 3d) 0.00004 3.72438 441 H 19 dx2y2 Ryd( 3d) 0.00008 4.01275 442 H 19 dz2 Ryd( 3d) 0.00004 3.67539 443 H 20 S Val( 1S) 0.77619 0.01809 444 H 20 S Ryd( 2S) 0.00047 0.50258 445 H 20 S Ryd( 3S) 0.00014 1.99057 446 H 20 px Ryd( 3p) 0.00003 3.83492 447 H 20 px Ryd( 2p) 0.00023 1.67247 448 H 20 py Ryd( 3p) 0.00013 3.87663 449 H 20 py Ryd( 2p) 0.00010 2.14585 450 H 20 pz Ryd( 3p) 0.00039 3.99221 451 H 20 pz Ryd( 2p) 0.00003 3.94915 452 H 20 dxy Ryd( 3d) 0.00001 3.54018 453 H 20 dxz Ryd( 3d) 0.00010 3.88902 454 H 20 dyz Ryd( 3d) 0.00009 4.03851 455 H 20 dx2y2 Ryd( 3d) 0.00005 3.52379 456 H 20 dz2 Ryd( 3d) 0.00009 4.13696 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom H 10 Population inversion found on atom H 14 Population inversion found on atom H 15 Population inversion found on atom H 18 Population inversion found on atom H 19 Population inversion found on atom H 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68724 1.99940 4.68165 0.00618 6.68724 C 2 0.70341 1.99952 3.26702 0.03006 5.29659 N 3 -0.60795 1.99938 5.59112 0.01745 7.60795 C 4 0.12158 1.99902 3.85830 0.02110 5.87842 C 5 -0.21672 1.99919 4.20115 0.01638 6.21672 C 6 -0.27792 1.99915 4.26132 0.01744 6.27792 C 7 0.30598 1.99887 3.67675 0.01840 5.69402 C 8 -0.24134 1.99916 4.22414 0.01804 6.24134 C 9 -0.21269 1.99917 4.19733 0.01619 6.21269 H 10 0.25392 0.00000 0.74410 0.00198 0.74608 H 11 0.22159 0.00000 0.77629 0.00212 0.77841 O 12 -0.67459 1.99980 6.66225 0.01255 8.67459 H 13 0.47107 0.00000 0.52352 0.00541 0.52893 H 14 0.20447 0.00000 0.79315 0.00238 0.79553 H 15 0.20100 0.00000 0.79709 0.00191 0.79900 H 16 0.38772 0.00000 0.60891 0.00338 0.61228 O 17 -0.61924 1.99978 6.59305 0.02641 8.61924 H 18 0.21068 0.00000 0.78723 0.00208 0.78932 H 19 0.23430 0.00000 0.76357 0.00213 0.76570 H 20 0.22196 0.00000 0.77619 0.00185 0.77804 ======================================================================= * Total * 0.00000 21.99245 57.78411 0.22344 80.00000 Natural Population -------------------------------------------------------- Core 21.99245 ( 99.9657% of 22) Valence 57.78411 ( 99.6278% of 58) Natural Minimal Basis 79.77656 ( 99.7207% of 80) Natural Rydberg Basis 0.22344 ( 0.2793% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.55) C 2 [core]2S( 0.79)2p( 2.47)3p( 0.02) N 3 [core]2S( 1.25)2p( 4.34)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.86)2p( 3.00)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.24)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.29)3p( 0.01) C 7 [core]2S( 0.85)2p( 2.82)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 9 [core]2S( 0.97)2p( 3.23)3p( 0.01) H 10 1S( 0.74) H 11 1S( 0.78) O 12 [core]2S( 1.65)2p( 5.01)3d( 0.01) H 13 1S( 0.52) H 14 1S( 0.79) H 15 1S( 0.80) H 16 1S( 0.61) O 17 [core]2S( 1.69)2p( 4.90)3d( 0.02) H 18 1S( 0.79) H 19 1S( 0.76) H 20 1S( 0.78) 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 75.92136 4.07864 11 23 0 6 7 5 0.46 2(2) 1.90 75.92136 4.07864 11 23 0 6 7 5 0.46 3(1) 1.80 76.30238 3.69762 11 22 0 7 3 4 0.46 4(2) 1.80 76.30238 3.69762 11 22 0 7 3 4 0.46 5(1) 1.70 76.91264 3.08736 11 23 0 6 2 4 0.46 6(2) 1.70 76.91264 3.08736 11 23 0 6 2 4 0.46 7(1) 1.60 78.05872 1.94128 11 24 0 5 0 4 0.45 8(2) 1.60 78.02866 1.97134 11 24 0 5 0 4 0.46 9(3) 1.60 77.49027 2.50973 11 23 0 6 1 4 0.39 10(4) 1.60 78.05872 1.94128 11 24 0 5 0 4 0.45 11(5) 1.60 78.02866 1.97134 11 24 0 5 0 4 0.46 12(6) 1.60 77.49027 2.50973 11 23 0 6 1 4 0.39 13(7) 1.60 78.05872 1.94128 11 24 0 5 0 4 0.45 14(8) 1.60 78.02866 1.97134 11 24 0 5 0 4 0.46 15(9) 1.60 77.49027 2.50973 11 23 0 6 1 4 0.39 16(1) 1.50 78.05872 1.94128 11 24 0 5 0 4 0.45 17(2) 1.50 78.02866 1.97134 11 24 0 5 0 4 0.46 18(3) 1.50 77.49027 2.50973 11 23 0 6 1 4 0.39 19(4) 1.50 78.05872 1.94128 11 24 0 5 0 4 0.45 20(5) 1.50 78.02866 1.97134 11 24 0 5 0 4 0.46 21(6) 1.50 77.49027 2.50973 11 23 0 6 1 4 0.39 22(7) 1.50 78.05872 1.94128 11 24 0 5 0 4 0.45 23(8) 1.50 78.02866 1.97134 11 24 0 5 0 4 0.46 24(9) 1.50 77.49027 2.50973 11 23 0 6 1 4 0.39 25(1) 1.60 78.05872 1.94128 11 24 0 5 0 4 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 21.99246 ( 99.966% of 22) Valence Lewis 56.06626 ( 96.666% of 58) ================== ============================ Total Lewis 78.05872 ( 97.573% of 80) ----------------------------------------------------- Valence non-Lewis 1.80026 ( 2.250% of 80) Rydberg non-Lewis 0.14102 ( 0.176% of 80) ================== ============================ Total non-Lewis 1.94128 ( 2.427% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98436) BD ( 1) C 1 - C 2 ( 51.62%) 0.7185* C 1 s( 27.54%)p 2.63( 72.39%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0002 0.5248 -0.0060 -0.0015 0.7592 0.0004 -0.0077 -0.3830 0.0017 0.0006 -0.0267 -0.0016 -0.0013 -0.0156 0.0008 -0.0004 0.0005 0.0002 -0.0003 0.0144 0.0018 -0.0091 0.0060 0.0023 0.0002 0.0046 0.0011 -0.0010 0.0026 -0.0061 ( 48.38%) 0.6955* C 2 s( 34.28%)p 1.92( 65.67%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0003 0.5850 0.0226 0.0045 -0.7292 -0.0071 0.0087 0.3526 0.0179 -0.0077 0.0095 0.0003 0.0001 -0.0170 0.0013 -0.0004 0.0002 0.0004 0.0004 0.0050 -0.0037 -0.0018 0.0111 -0.0003 0.0024 -0.0038 0.0002 -0.0006 -0.0003 0.0071 2. (1.98261) BD ( 1) C 1 - H 18 ( 60.41%) 0.7773* C 1 s( 24.06%)p 3.15( 75.88%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0002 0.4905 0.0009 0.0002 -0.0454 0.0117 -0.0001 0.6237 -0.0002 -0.0004 -0.6063 0.0028 -0.0011 0.0020 0.0025 -0.0017 -0.0024 -0.0182 0.0028 -0.0107 -0.0009 0.0046 -0.0017 0.0032 -0.0014 0.0045 -0.0004 -0.0006 0.0025 -0.0039 ( 39.59%) 0.6292* H 18 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 -0.0008 0.0003 0.0015 0.0046 -0.0187 0.0016 0.0170 0.0020 -0.0013 0.0017 -0.0106 -0.0055 0.0024 3. (1.98837) BD ( 1) C 1 - H 19 ( 61.66%) 0.7852* C 1 s( 24.70%)p 3.05( 75.25%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0001 0.4970 -0.0005 0.0003 -0.6369 0.0016 -0.0040 -0.5722 -0.0068 -0.0010 -0.1389 -0.0009 -0.0009 0.0179 -0.0014 0.0038 -0.0008 0.0037 -0.0012 -0.0001 0.0014 -0.0085 0.0036 0.0028 -0.0009 0.0058 0.0008 -0.0009 0.0013 -0.0052 ( 38.34%) 0.6192* H 19 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0004 0.0004 0.0195 -0.0010 0.0163 0.0037 0.0039 0.0004 0.0115 0.0027 0.0024 0.0021 -0.0056 4. (1.97676) BD ( 1) C 1 - H 20 ( 60.86%) 0.7801* C 1 s( 23.66%)p 3.22( 76.29%)d 0.00( 0.05%) f 0.00( 0.01%) -0.0002 0.4864 0.0031 0.0010 -0.1224 0.0115 0.0015 0.3688 0.0002 0.0007 0.7821 -0.0007 0.0020 -0.0004 0.0014 -0.0008 0.0033 0.0142 -0.0011 -0.0044 -0.0014 0.0158 -0.0025 0.0011 -0.0013 0.0051 0.0021 -0.0015 0.0023 -0.0045 ( 39.14%) 0.6256* H 20 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0004 0.0004 0.0033 0.0027 -0.0118 0.0010 -0.0223 -0.0024 -0.0015 -0.0038 0.0087 -0.0017 0.0085 5. (1.99220) BD ( 1) C 2 - N 3 ( 37.14%) 0.6095* C 2 s( 31.56%)p 2.17( 68.40%)d 0.00( 0.04%) f 0.00( 0.00%) 0.0001 0.5617 -0.0011 -0.0066 0.6783 -0.0116 -0.0063 0.4724 -0.0150 -0.0076 -0.0153 0.0011 0.0001 0.0148 -0.0080 -0.0004 0.0000 -0.0002 0.0005 0.0014 -0.0044 -0.0048 0.0094 0.0000 -0.0011 -0.0016 0.0000 -0.0003 -0.0007 0.0018 ( 62.86%) 0.7928* N 3 s( 36.61%)p 1.73( 63.23%)d 0.00( 0.14%) f 0.00( 0.02%) -0.0001 0.6050 -0.0040 0.0006 -0.6090 0.0074 0.0029 -0.5110 0.0027 0.0017 0.0155 0.0002 0.0000 0.0317 0.0021 -0.0016 0.0001 -0.0011 -0.0001 0.0007 0.0012 -0.0199 -0.0012 -0.0005 0.0101 0.0070 0.0000 0.0005 0.0039 -0.0085 6. (1.99524) BD ( 1) C 2 - O 17 ( 35.74%) 0.5978* C 2 s( 34.12%)p 1.93( 65.83%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0001 0.5835 -0.0271 -0.0013 0.0786 0.0042 -0.0003 -0.8060 0.0461 -0.0018 -0.0199 -0.0011 -0.0007 -0.0032 0.0031 -0.0001 0.0001 0.0009 0.0005 -0.0128 0.0092 -0.0062 0.0100 0.0002 -0.0011 0.0051 -0.0003 -0.0001 -0.0010 0.0074 ( 64.26%) 0.8016* O 17 s( 40.73%)p 1.44( 58.66%)d 0.01( 0.59%) f 0.00( 0.03%) 0.0000 0.6382 -0.0034 0.0001 -0.0519 0.0005 -0.0009 0.7627 -0.0282 -0.0048 -0.0366 0.0006 0.0001 -0.0087 -0.0004 0.0002 0.0000 -0.0031 -0.0001 -0.0670 -0.0034 -0.0358 -0.0026 0.0004 0.0007 -0.0092 0.0006 0.0001 0.0030 -0.0134 7. (1.98860) BD ( 2) C 2 - O 17 ( 29.51%) 0.5432* C 2 s( 0.02%)p99.99( 99.79%)d 8.32( 0.18%) f 0.58( 0.01%) 0.0000 0.0146 -0.0007 -0.0003 0.0189 0.0010 0.0007 -0.0121 0.0025 0.0006 0.9981 0.0270 0.0222 -0.0007 -0.0005 0.0057 0.0010 -0.0411 -0.0081 0.0002 -0.0003 0.0004 0.0003 -0.0093 -0.0007 -0.0004 0.0046 0.0041 0.0004 0.0003 ( 70.49%) 0.8396* O 17 s( 0.03%)p99.99( 99.56%)d11.70( 0.39%) f 0.49( 0.02%) 0.0000 0.0183 0.0003 -0.0001 0.0119 0.0000 0.0001 0.0333 -0.0009 -0.0003 0.9972 -0.0039 -0.0003 0.0005 0.0000 -0.0035 -0.0002 0.0624 -0.0002 -0.0027 -0.0001 -0.0023 0.0000 -0.0065 0.0001 -0.0006 -0.0109 -0.0016 -0.0001 -0.0005 8. (1.98648) BD ( 1) N 3 - C 4 ( 61.40%) 0.7836* N 3 s( 37.03%)p 1.70( 62.87%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.6085 -0.0027 0.0021 0.7684 -0.0064 -0.0029 -0.1951 -0.0023 0.0008 0.0070 -0.0001 -0.0001 -0.0110 -0.0024 0.0010 0.0000 -0.0004 0.0000 0.0185 0.0045 -0.0195 -0.0019 -0.0002 -0.0097 0.0017 0.0000 -0.0001 0.0068 -0.0047 ( 38.60%) 0.6213* C 4 s( 28.01%)p 2.57( 71.96%)d 0.00( 0.03%) f 0.00( 0.00%) -0.0001 0.5288 -0.0215 -0.0023 -0.8334 0.0159 0.0081 0.1569 -0.0096 -0.0012 -0.0076 0.0007 0.0000 0.0058 -0.0050 -0.0003 0.0003 0.0000 -0.0001 -0.0085 0.0114 0.0005 -0.0069 0.0001 0.0041 -0.0014 -0.0001 0.0000 -0.0002 -0.0003 9. (1.98301) BD ( 1) N 3 - H 16 ( 69.79%) 0.8354* N 3 s( 26.21%)p 2.81( 73.68%)d 0.00( 0.10%) f 0.00( 0.01%) -0.0004 0.5119 0.0021 -0.0030 -0.1932 0.0046 0.0012 0.8362 -0.0115 -0.0035 -0.0015 0.0007 0.0000 -0.0117 -0.0016 -0.0004 0.0002 0.0003 -0.0001 -0.0205 -0.0053 -0.0208 0.0006 0.0000 0.0018 -0.0095 0.0003 0.0001 0.0012 -0.0020 ( 30.21%) 0.5496* H 16 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 0.9999 0.0044 0.0015 0.0007 0.0037 -0.0057 -0.0136 0.0000 0.0001 -0.0008 0.0000 0.0000 -0.0014 -0.0016 10. (1.97512) BD ( 1) C 4 - C 5 ( 50.78%) 0.7126* C 4 s( 35.23%)p 1.84( 64.72%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0001 0.5935 0.0034 0.0009 0.4959 0.0132 -0.0048 0.6332 -0.0071 -0.0020 0.0065 0.0000 0.0001 0.0049 0.0157 0.0001 0.0002 0.0000 0.0002 0.0024 -0.0019 -0.0017 -0.0089 -0.0002 -0.0057 -0.0087 0.0000 0.0002 -0.0042 0.0015 ( 49.22%) 0.7016* C 5 s( 35.84%)p 1.79( 64.06%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0001 0.5987 0.0023 0.0053 -0.5333 0.0213 0.0048 -0.5963 -0.0040 0.0019 -0.0076 0.0002 0.0000 0.0162 0.0132 0.0002 0.0002 0.0003 0.0002 -0.0111 -0.0014 -0.0131 -0.0088 0.0002 0.0067 0.0083 0.0000 -0.0002 0.0049 -0.0055 11. (1.67212) BD ( 2) C 4 - C 5 ( 49.85%) 0.7060* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0006 0.0005 0.0002 -0.0094 -0.0008 -0.0001 -0.0034 -0.0003 -0.0001 0.9996 0.0131 0.0132 -0.0001 -0.0001 0.0068 0.0105 0.0023 0.0071 0.0001 0.0000 0.0002 0.0002 -0.0142 0.0003 0.0001 -0.0007 -0.0018 0.0000 0.0000 ( 50.15%) 0.7082* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0001 0.0001 0.0000 -0.0092 0.0000 -0.0001 -0.0043 -0.0002 0.0000 0.9996 0.0074 0.0116 0.0002 0.0001 -0.0026 -0.0018 -0.0120 -0.0090 -0.0001 0.0000 -0.0002 -0.0001 -0.0153 0.0004 0.0002 0.0016 -0.0006 0.0000 0.0000 12. (1.97505) BD ( 1) C 4 - C 9 ( 51.41%) 0.7170* C 4 s( 36.74%)p 1.72( 63.21%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0001 0.6061 0.0092 0.0002 0.2417 0.0095 -0.0027 -0.7574 0.0033 0.0028 -0.0007 0.0003 0.0000 -0.0069 -0.0102 -0.0001 -0.0001 0.0000 0.0000 0.0018 -0.0097 0.0032 -0.0077 0.0000 -0.0038 0.0106 0.0001 -0.0001 -0.0043 0.0028 ( 48.59%) 0.6971* C 9 s( 34.47%)p 1.90( 65.42%)d 0.00( 0.10%) f 0.00( 0.02%) 0.0001 0.5871 0.0023 0.0043 -0.3203 0.0173 0.0029 0.7425 -0.0014 -0.0026 0.0006 0.0002 0.0000 -0.0074 -0.0097 0.0000 0.0000 0.0002 0.0000 -0.0223 -0.0077 -0.0139 -0.0077 0.0000 0.0038 -0.0101 -0.0001 0.0001 0.0073 -0.0005 13. (1.97673) BD ( 1) C 5 - C 6 ( 49.94%) 0.7067* C 5 s( 36.44%)p 1.74( 63.46%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 0.6034 -0.0192 0.0015 0.7894 -0.0225 -0.0059 -0.1014 -0.0238 0.0028 0.0067 -0.0003 0.0000 -0.0175 -0.0029 0.0002 0.0002 -0.0001 0.0000 0.0051 0.0138 -0.0147 -0.0061 -0.0002 -0.0103 0.0015 0.0002 0.0000 0.0080 -0.0010 ( 50.06%) 0.7076* C 6 s( 36.73%)p 1.72( 63.18%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0001 0.6058 -0.0184 0.0019 -0.7804 0.0148 0.0058 0.1475 -0.0270 0.0011 -0.0072 0.0000 0.0001 0.0021 -0.0047 0.0004 0.0002 0.0001 0.0000 0.0183 0.0100 -0.0162 -0.0062 0.0002 0.0099 -0.0017 -0.0002 0.0000 -0.0052 0.0045 14. (1.97547) BD ( 1) C 5 - H 15 ( 60.04%) 0.7749* C 5 s( 27.68%)p 2.61( 72.26%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0004 0.5259 0.0138 -0.0071 -0.2997 -0.0133 0.0020 0.7953 0.0100 -0.0004 0.0006 -0.0001 0.0000 -0.0125 -0.0074 0.0000 -0.0001 0.0000 0.0000 -0.0061 -0.0101 -0.0053 -0.0037 0.0000 0.0047 -0.0121 -0.0001 0.0001 0.0028 -0.0031 ( 39.96%) 0.6321* H 15 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0013 0.0008 0.0085 -0.0014 -0.0203 0.0038 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0067 -0.0041 15. (1.98145) BD ( 1) C 6 - C 7 ( 50.05%) 0.7074* C 6 s( 35.16%)p 1.84( 64.71%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 0.5929 0.0038 0.0050 0.3199 -0.0262 -0.0028 -0.7376 0.0023 0.0042 0.0005 -0.0003 0.0000 -0.0073 -0.0085 0.0000 0.0000 0.0001 0.0000 -0.0258 -0.0051 -0.0153 -0.0067 0.0000 -0.0034 0.0109 0.0000 -0.0001 -0.0082 0.0012 ( 49.95%) 0.7068* C 7 s( 37.05%)p 1.70( 62.90%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.6086 0.0101 0.0010 -0.2327 -0.0099 0.0041 0.7580 -0.0066 -0.0033 0.0004 -0.0001 0.0000 -0.0104 0.0049 -0.0001 -0.0001 0.0000 0.0000 -0.0107 0.0055 -0.0053 0.0099 0.0000 0.0032 -0.0092 0.0000 0.0001 0.0060 -0.0041 16. (1.65755) BD ( 2) C 6 - C 7 ( 53.68%) 0.7327* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.04%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.0001 -0.0001 -0.0037 -0.0001 0.0000 0.9995 0.0146 0.0110 0.0002 0.0000 -0.0039 -0.0008 -0.0180 -0.0050 0.0000 0.0000 -0.0002 0.0000 -0.0167 0.0004 0.0001 0.0000 -0.0005 0.0000 0.0000 ( 46.32%) 0.6806* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0100 -0.0002 -0.0002 -0.0036 -0.0001 -0.0001 0.9994 0.0189 0.0156 -0.0001 0.0000 -0.0098 -0.0006 0.0118 0.0018 0.0001 0.0000 -0.0001 0.0000 -0.0133 0.0004 0.0001 0.0028 0.0016 0.0000 0.0000 17. (1.97605) BD ( 1) C 6 - H 14 ( 60.24%) 0.7762* C 6 s( 28.05%)p 2.56( 71.86%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5295 0.0111 -0.0072 0.5350 0.0163 0.0011 0.6573 0.0011 -0.0015 0.0077 0.0002 0.0000 0.0216 0.0060 0.0001 0.0000 0.0003 0.0001 -0.0110 -0.0014 -0.0065 -0.0024 -0.0003 -0.0098 -0.0095 0.0001 0.0003 -0.0020 0.0043 ( 39.76%) 0.6305* H 14 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) 0.9996 0.0011 0.0010 -0.0150 0.0059 -0.0179 -0.0021 -0.0002 0.0001 0.0110 0.0002 0.0002 -0.0004 -0.0071 18. (1.97795) BD ( 1) C 7 - C 8 ( 50.55%) 0.7110* C 7 s( 36.82%)p 1.71( 63.12%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0001 0.6067 0.0080 0.0010 -0.4782 -0.0159 0.0041 -0.6341 0.0106 0.0005 -0.0070 -0.0001 0.0000 0.0148 -0.0081 0.0001 -0.0002 0.0002 -0.0002 -0.0018 0.0005 -0.0050 0.0114 0.0002 0.0062 0.0081 0.0000 -0.0002 0.0060 -0.0033 ( 49.45%) 0.7032* C 8 s( 34.71%)p 1.88( 65.16%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0001 0.5891 -0.0003 0.0042 0.5336 -0.0263 -0.0034 0.6051 0.0060 -0.0033 0.0078 -0.0002 0.0000 0.0207 0.0110 0.0001 0.0002 0.0004 0.0002 -0.0182 0.0002 -0.0132 -0.0075 -0.0002 -0.0066 -0.0089 0.0000 0.0003 -0.0059 0.0056 19. (1.99367) BD ( 1) C 7 - O 12 ( 33.69%) 0.5804* C 7 s( 26.09%)p 2.83( 73.81%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0001 -0.5098 0.0304 0.0050 -0.8452 0.0285 0.0151 0.1495 -0.0188 -0.0042 -0.0079 0.0002 0.0001 0.0086 -0.0093 -0.0004 0.0001 0.0001 -0.0001 -0.0220 0.0086 0.0139 -0.0015 0.0002 0.0093 0.0002 -0.0002 0.0000 -0.0039 -0.0001 ( 66.31%) 0.8143* O 12 s( 33.64%)p 1.97( 66.25%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 -0.5800 -0.0023 0.0001 0.7945 -0.0133 -0.0003 -0.1761 0.0002 0.0042 0.0073 -0.0001 0.0000 0.0204 0.0023 -0.0004 -0.0001 0.0001 0.0000 -0.0140 -0.0060 0.0177 0.0025 -0.0002 -0.0071 0.0024 0.0002 0.0000 0.0075 0.0015 20. (1.97645) BD ( 1) C 8 - C 9 ( 50.14%) 0.7081* C 8 s( 36.74%)p 1.72( 63.17%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0001 0.6059 -0.0156 0.0020 -0.7871 0.0226 0.0060 0.1055 0.0223 -0.0023 -0.0072 0.0003 0.0000 -0.0129 -0.0026 0.0003 0.0002 -0.0001 0.0000 0.0125 0.0112 -0.0149 -0.0067 0.0002 0.0096 -0.0016 -0.0002 0.0000 -0.0066 0.0019 ( 49.86%) 0.7061* C 9 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.09%) f 0.00( 0.02%) -0.0001 0.5991 -0.0184 0.0012 0.7880 -0.0139 -0.0067 -0.1329 0.0292 -0.0013 0.0074 0.0000 0.0000 0.0100 -0.0052 0.0004 0.0002 0.0001 0.0000 0.0201 0.0112 -0.0140 -0.0058 -0.0002 -0.0100 0.0016 0.0002 0.0000 0.0060 -0.0052 21. (1.69433) BD ( 2) C 8 - C 9 ( 51.32%) 0.7164* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.05%) f 0.00( 0.03%) 0.0000 0.0000 -0.0001 -0.0001 -0.0098 -0.0001 -0.0001 -0.0043 0.0000 0.0000 0.9994 0.0106 0.0087 -0.0002 0.0000 -0.0063 -0.0087 0.0203 0.0003 0.0001 0.0001 0.0000 -0.0001 -0.0164 0.0004 0.0002 -0.0016 0.0031 0.0000 0.0000 ( 48.68%) 0.6977* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0000 -0.0004 0.0000 0.0000 -0.0100 -0.0001 0.0000 -0.0049 0.0000 -0.0001 0.9995 0.0075 0.0100 -0.0002 0.0000 0.0129 0.0093 0.0147 -0.0012 0.0000 -0.0001 0.0003 0.0002 -0.0145 0.0003 0.0002 -0.0019 -0.0016 0.0000 0.0000 22. (1.97515) BD ( 1) C 8 - H 11 ( 61.06%) 0.7814* C 8 s( 28.50%)p 2.51( 71.42%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5337 -0.0119 0.0062 -0.3048 -0.0098 -0.0002 0.7881 0.0084 -0.0006 0.0004 0.0000 0.0000 0.0087 0.0056 0.0002 0.0000 0.0000 0.0000 0.0213 0.0048 0.0045 0.0036 0.0000 0.0061 -0.0121 -0.0001 0.0001 0.0050 0.0013 ( 38.94%) 0.6240* H 11 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) -0.9996 -0.0010 -0.0011 0.0088 -0.0030 -0.0221 -0.0005 0.0000 0.0000 0.0086 0.0000 0.0000 0.0079 0.0063 23. (1.97463) BD ( 1) C 9 - H 10 ( 62.73%) 0.7920* C 9 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0004 -0.5436 -0.0130 0.0050 0.5234 0.0071 -0.0048 0.6554 0.0086 0.0015 0.0082 0.0003 0.0001 -0.0163 -0.0100 -0.0003 0.0000 -0.0003 -0.0001 0.0010 0.0014 0.0047 0.0034 -0.0003 -0.0076 -0.0104 0.0000 0.0003 -0.0048 0.0021 ( 37.27%) 0.6105* H 10 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0018 -0.0006 -0.0143 -0.0011 -0.0153 0.0095 -0.0002 0.0003 -0.0090 -0.0002 -0.0002 0.0049 0.0036 24. (1.98757) BD ( 1) O 12 - H 13 ( 73.88%) 0.8595* O 12 s( 21.50%)p 3.65( 78.39%)d 0.00( 0.11%) f 0.00( 0.00%) -0.0002 0.4636 -0.0100 -0.0010 0.4994 -0.0248 0.0015 0.7305 -0.0097 -0.0032 0.0093 -0.0003 0.0000 0.0129 0.0065 0.0001 0.0000 0.0004 0.0001 -0.0239 -0.0032 -0.0167 -0.0014 -0.0001 -0.0026 -0.0044 0.0000 0.0002 -0.0011 0.0041 ( 26.12%) 0.5111* H 13 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 0.9994 -0.0028 0.0014 -0.0126 -0.0167 -0.0090 -0.0256 -0.0002 -0.0003 0.0008 0.0001 0.0000 0.0063 0.0001 25. (1.99940) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99952) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99938) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99902) CR ( 1) C 4 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99919) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99887) CR ( 1) C 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99917) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99917) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99980) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99978) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.69754) LP ( 1) N 3 s( 0.02%)p99.99( 99.93%)d 1.20( 0.02%) f 2.21( 0.04%) 0.0000 0.0129 -0.0006 0.0001 -0.0038 -0.0009 -0.0002 -0.0105 0.0000 -0.0001 -0.9994 -0.0182 -0.0072 0.0001 0.0000 0.0132 -0.0040 0.0018 0.0017 -0.0006 0.0001 -0.0014 0.0003 0.0188 0.0003 0.0005 -0.0023 -0.0032 0.0001 -0.0002 37. (1.97903) LP ( 1) O 12 s( 44.83%)p 1.23( 55.11%)d 0.00( 0.05%) f 0.00( 0.00%) -0.0001 0.6696 0.0034 0.0007 0.3425 0.0041 0.0003 -0.6586 -0.0036 -0.0025 0.0007 0.0000 0.0000 0.0182 -0.0013 0.0001 0.0000 0.0001 0.0000 0.0117 -0.0015 0.0087 -0.0001 0.0000 -0.0018 0.0024 0.0001 0.0000 0.0015 0.0013 38. (1.89265) LP ( 2) O 12 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.0005 0.0000 0.0000 0.0107 0.0002 0.0000 0.0050 0.0001 0.0000 -0.9990 -0.0189 -0.0003 0.0003 -0.0001 0.0151 -0.0019 -0.0322 0.0063 -0.0003 0.0000 0.0000 0.0000 0.0102 -0.0003 -0.0002 -0.0027 -0.0033 0.0000 0.0001 39. (1.97630) LP ( 1) O 17 s( 59.13%)p 0.69( 40.77%)d 0.00( 0.10%) f 0.00( 0.00%) -0.0004 0.7690 0.0018 0.0001 0.0348 -0.0005 0.0001 -0.6375 0.0009 -0.0037 0.0068 -0.0001 0.0000 0.0016 0.0003 0.0000 0.0000 0.0007 0.0000 0.0262 0.0002 0.0162 0.0004 -0.0001 -0.0001 0.0023 -0.0001 0.0000 -0.0006 0.0040 40. (1.87381) LP ( 2) O 17 s( 0.01%)p 1.00( 99.73%)d 0.00( 0.24%) f 0.00( 0.01%) 0.0001 0.0064 0.0062 -0.0012 0.9966 0.0130 0.0007 0.0619 0.0009 -0.0022 -0.0141 -0.0005 0.0000 0.0491 -0.0018 -0.0005 0.0000 -0.0010 0.0001 -0.0045 0.0001 -0.0012 0.0003 0.0001 -0.0015 0.0000 0.0002 -0.0002 -0.0114 -0.0020 41. (0.00142) RY*( 1) C 1 s( 0.85%)p99.99( 88.45%)d12.32( 10.44%) f 0.30( 0.26%) 0.0000 0.0010 0.0805 -0.0447 0.0045 -0.3010 -0.0510 0.0094 -0.8888 0.0094 0.0026 0.0310 0.0136 0.1346 0.0220 -0.0533 -0.0790 -0.0449 -0.0959 0.2204 0.1236 0.0045 0.0408 0.0021 -0.0059 0.0104 -0.0238 -0.0165 0.0247 0.0310 42. (0.00075) RY*( 2) C 1 s( 25.40%)p 2.53( 64.21%)d 0.35( 8.77%) f 0.06( 1.62%) 0.0000 -0.0108 0.5032 -0.0256 0.0025 0.7763 -0.0486 -0.0055 -0.1411 -0.0763 -0.0030 -0.1037 -0.0232 0.0177 0.0212 0.0347 0.0217 0.0089 -0.0071 0.2208 0.1846 0.0230 0.0420 0.0025 -0.0079 -0.0289 0.0078 0.0287 0.0085 -0.1199 43. (0.00032) RY*( 3) C 1 s( 0.06%)p99.99( 41.54%)d99.99( 49.20%) f99.99( 9.20%) 0.0000 0.0010 -0.0101 0.0217 -0.0007 -0.1378 0.0335 0.0058 -0.0388 0.1105 0.0022 -0.5902 -0.1823 0.0181 -0.0581 0.5273 0.2737 -0.1079 0.3216 0.0648 0.0470 -0.0329 0.1128 0.1352 -0.0058 0.0065 -0.0254 0.2692 -0.0031 0.0241 44. (0.00021) RY*( 4) C 1 s( 0.51%)p59.58( 30.54%)d96.90( 49.68%) f37.58( 19.27%) 0.0000 0.0004 0.0710 -0.0089 0.0023 0.0128 0.1387 0.0006 -0.0907 0.3080 -0.0114 0.4257 -0.0394 0.0127 -0.0337 0.0618 0.4727 0.4118 0.2983 0.0513 -0.0634 0.0544 -0.0045 -0.1393 -0.0259 0.0164 0.4030 0.0705 0.0598 0.0371 45. (0.00012) RY*( 5) C 1 s( 0.47%)p26.49( 12.40%)d99.99( 74.18%) f27.69( 12.96%) 0.0000 -0.0008 0.0684 0.0000 -0.0070 0.0909 0.1200 -0.0085 -0.2513 0.1843 -0.0021 -0.0639 0.0014 -0.5753 -0.4278 -0.0448 -0.0444 -0.0509 0.0168 -0.2974 -0.3414 0.1178 0.0459 -0.0077 0.2076 0.0479 -0.0754 -0.0346 -0.1800 -0.2117 46. (0.00008) RY*( 6) C 1 s( 6.57%)p 3.58( 23.49%)d 8.60( 56.47%) f 2.05( 13.48%) 47. (0.00004) RY*( 7) C 1 s( 17.61%)p 3.18( 55.94%)d 1.38( 24.21%) f 0.13( 2.25%) 48. (0.00000) RY*( 8) C 1 s( 0.02%)p99.99( 97.16%)d99.99( 2.38%) f22.69( 0.43%) 49. (0.00001) RY*( 9) C 1 s( 47.86%)p 0.49( 23.60%)d 0.57( 27.29%) f 0.03( 1.26%) 50. (0.00000) RY*(10) C 1 s( 0.23%)p38.62( 8.72%)d99.99( 90.93%) f 0.59( 0.13%) 51. (0.00000) RY*(11) C 1 s( 0.01%)p 1.00( 25.26%)d 2.94( 74.31%) f 0.02( 0.42%) 52. (0.00001) RY*(12) C 1 s( 0.93%)p85.63( 80.04%)d20.19( 18.87%) f 0.17( 0.16%) 53. (0.00000) RY*(13) C 1 s( 0.25%)p73.07( 17.91%)d99.99( 81.65%) f 0.78( 0.19%) 54. (0.00000) RY*(14) C 1 s( 0.22%)p23.67( 5.24%)d99.99( 94.47%) f 0.30( 0.07%) 55. (0.00000) RY*(15) C 1 s( 96.29%)p 0.04( 3.40%)d 0.00( 0.30%) f 0.00( 0.01%) 56. (0.00000) RY*(16) C 1 s( 1.19%)p 5.68( 6.77%)d76.93( 91.61%) f 0.36( 0.43%) 57. (0.00000) RY*(17) C 1 s( 0.29%)p 3.22( 0.94%)d99.99( 98.54%) f 0.78( 0.23%) 58. (0.00000) RY*(18) C 1 s( 0.51%)p 5.36( 2.75%)d99.99( 96.21%) f 1.02( 0.53%) 59. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 2.88%)d 0.76( 2.20%) f32.99( 94.92%) 60. (0.00000) RY*(20) C 1 s( 0.01%)p 7.95( 0.11%)d99.99( 5.86%) f99.99( 94.01%) 61. (0.00000) RY*(21) C 1 s( 0.01%)p20.16( 0.23%)d17.48( 0.20%) f99.99( 99.56%) 62. (0.00000) RY*(22) C 1 s( 0.02%)p99.99( 5.45%)d99.99( 14.03%) f99.99( 80.51%) 63. (0.00000) RY*(23) C 1 s( 0.04%)p69.66( 2.60%)d99.99( 5.55%) f99.99( 91.81%) 64. (0.00001) RY*(24) C 1 s( 0.04%)p 4.50( 0.16%)d99.99( 4.61%) f99.99( 95.19%) 65. (0.00000) RY*(25) C 1 s( 0.66%)p 0.63( 0.42%)d27.02( 17.84%) f99.99( 81.08%) 66. (0.01453) RY*( 1) C 2 s( 16.00%)p 5.19( 83.06%)d 0.05( 0.87%) f 0.00( 0.07%) 0.0000 0.0284 0.3979 -0.0303 -0.0108 0.0587 -0.0228 -0.0452 -0.9079 0.0077 0.0015 0.0091 -0.0010 -0.0048 -0.0263 0.0013 -0.0002 -0.0005 -0.0023 -0.0686 -0.0280 -0.0395 -0.0309 0.0007 0.0046 -0.0109 0.0002 0.0006 0.0184 -0.0133 67. (0.00496) RY*( 2) C 2 s( 3.18%)p25.91( 82.41%)d 4.39( 13.98%) f 0.13( 0.43%) 0.0000 0.0033 0.1629 0.0724 0.0170 0.8978 0.0061 0.0113 0.1244 0.0416 -0.0015 -0.0203 0.0078 -0.3626 0.0766 -0.0058 0.0017 -0.0080 0.0046 0.0342 -0.0246 -0.0183 0.0140 0.0029 -0.0312 -0.0515 -0.0018 -0.0057 -0.0161 0.0183 68. (0.00312) RY*( 3) C 2 s( 0.02%)p99.99( 16.91%)d99.99( 79.23%) f99.99( 3.84%) 0.0000 0.0000 0.0076 0.0111 0.0012 0.0027 -0.0070 0.0006 -0.0024 -0.0043 0.0488 -0.3821 -0.1437 0.0157 0.0159 0.2404 0.0312 0.8222 0.2377 0.0022 0.0149 -0.0154 0.0097 -0.0354 0.0002 0.0059 -0.1674 -0.0939 -0.0144 0.0002 69. (0.00127) RY*( 4) C 2 s( 11.38%)p 1.79( 20.38%)d 5.77( 65.66%) f 0.23( 2.57%) 0.0000 -0.0051 0.2627 0.2117 0.0259 -0.4097 0.0883 -0.0104 0.0528 0.1364 0.0012 -0.0768 0.0094 -0.7190 0.1735 -0.0565 -0.0039 -0.0044 -0.0195 0.3155 -0.0509 -0.0211 0.0579 0.0110 -0.1360 -0.0235 0.0009 0.0051 -0.0590 0.0550 70. (0.00095) RY*( 5) C 2 s( 1.39%)p48.78( 67.59%)d21.40( 29.66%) f 0.98( 1.36%) 0.0000 -0.0003 0.1018 0.0591 -0.0001 0.0180 -0.0087 -0.0007 0.0327 0.0212 0.0155 -0.8208 -0.0047 0.1590 -0.0329 -0.4467 0.0601 -0.2216 -0.1014 -0.0308 0.0183 0.0530 0.0597 0.0845 0.0081 0.0165 -0.0179 0.0722 -0.0085 0.0233 71. (0.00043) RY*( 6) C 2 s( 44.57%)p 0.22( 10.00%)d 1.00( 44.39%) f 0.02( 1.04%) 0.0000 -0.0032 0.6676 0.0075 0.0100 0.0042 0.0287 -0.0191 0.2699 -0.0303 -0.0021 0.1570 0.0163 0.4300 -0.0800 -0.0485 -0.0054 0.0418 0.0852 0.4351 -0.2132 -0.0759 -0.0272 -0.0087 0.0414 0.0370 -0.0515 -0.0105 -0.0664 0.0047 72. (0.00029) RY*( 7) C 2 s( 7.94%)p 1.66( 13.19%)d 8.89( 70.56%) f 1.05( 8.31%) 0.0000 -0.0016 -0.0964 0.2648 -0.0016 0.0223 -0.0304 0.0026 -0.0632 0.1091 0.0073 0.3327 0.0619 0.0548 0.0585 -0.6761 -0.1157 0.2565 0.2402 -0.0784 0.0800 0.1531 0.2630 0.0396 0.0172 -0.0119 -0.2362 0.1129 -0.0834 0.0750 73. (0.00028) RY*( 8) C 2 s( 26.71%)p 0.31( 8.38%)d 2.38( 63.54%) f 0.05( 1.36%) 0.0000 -0.0076 0.4585 -0.2384 0.0112 -0.1017 -0.0412 0.0079 0.2288 -0.1211 0.0009 0.0676 0.0019 -0.0790 0.2440 -0.0758 -0.0457 0.0578 -0.0302 -0.5519 0.4772 -0.0681 -0.1434 0.0044 -0.0288 0.0890 -0.0028 0.0533 -0.0344 -0.0281 74. (0.00019) RY*( 9) C 2 s( 22.51%)p 0.12( 2.65%)d 2.77( 62.36%) f 0.55( 12.48%) 0.0000 -0.0043 0.0917 0.4655 0.0025 0.0137 -0.0608 0.0020 -0.0152 0.1428 -0.0058 -0.0287 -0.0334 0.2252 0.2787 0.3753 0.0147 -0.0850 -0.1573 -0.0478 0.2625 0.1794 0.4678 -0.0354 0.1299 0.0018 0.1599 -0.0412 -0.2334 0.1579 75. (0.00005) RY*(10) C 2 s( 21.53%)p 2.90( 62.35%)d 0.64( 13.69%) f 0.11( 2.42%) 76. (0.00004) RY*(11) C 2 s( 6.76%)p 0.78( 5.28%)d12.32( 83.33%) f 0.68( 4.63%) 77. (0.00001) RY*(12) C 2 s( 0.33%)p99.99( 93.65%)d17.42( 5.68%) f 1.05( 0.34%) 78. (0.00000) RY*(13) C 2 s( 0.02%)p54.82( 1.21%)d99.99( 98.64%) f 5.71( 0.13%) 79. (0.00000) RY*(14) C 2 s( 0.01%)p 1.00( 1.12%)d87.95( 98.37%) f 0.45( 0.51%) 80. (0.00000) RY*(15) C 2 s( 1.60%)p 0.80( 1.28%)d60.48( 96.67%) f 0.28( 0.45%) 81. (0.00000) RY*(16) C 2 s( 0.01%)p 1.00( 98.00%)d 0.02( 1.89%) f 0.00( 0.11%) 82. (0.00000) RY*(17) C 2 s( 7.99%)p 2.69( 21.50%)d 8.82( 70.48%) f 0.00( 0.03%) 83. (0.00001) RY*(18) C 2 s( 22.67%)p 0.39( 8.91%)d 3.01( 68.29%) f 0.01( 0.13%) 84. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 0.22%)d 4.30( 0.93%) f99.99( 98.85%) 85. (0.00000) RY*(20) C 2 s( 0.18%)p 1.36( 0.24%)d27.67( 4.89%) f99.99( 94.69%) 86. (0.00000) RY*(21) C 2 s( 0.30%)p 1.09( 0.33%)d 6.40( 1.93%) f99.99( 97.44%) 87. (0.00000) RY*(22) C 2 s( 0.02%)p 4.82( 0.12%)d99.99( 11.74%) f99.99( 88.11%) 88. (0.00000) RY*(23) C 2 s( 0.01%)p 1.00( 0.18%)d17.88( 3.16%) f99.99( 96.66%) 89. (0.00001) RY*(24) C 2 s( 3.94%)p 0.24( 0.93%)d 1.94( 7.66%) f22.18( 87.46%) 90. (0.00000) RY*(25) C 2 s( 0.94%)p 0.44( 0.41%)d 2.22( 2.09%) f99.99( 96.57%) 91. (0.00376) RY*( 1) N 3 s( 0.11%)p99.99( 89.57%)d89.44( 9.92%) f 3.61( 0.40%) 0.0000 0.0008 0.0333 -0.0007 0.0014 0.0065 0.0061 0.0004 0.1366 -0.0037 -0.0217 0.9361 -0.0106 0.0095 -0.0143 -0.2853 0.0438 0.1217 -0.0004 -0.0127 -0.0221 0.0086 -0.0091 -0.0444 -0.0031 0.0042 0.0426 0.0117 0.0076 -0.0003 92. (0.00332) RY*( 2) N 3 s( 5.23%)p16.99( 88.94%)d 1.04( 5.43%) f 0.08( 0.39%) 0.0000 0.0071 0.2282 -0.0143 0.0018 -0.1299 0.0243 0.0081 0.9238 -0.0275 0.0030 -0.1331 0.0004 0.0338 -0.1062 0.0419 -0.0014 -0.0289 0.0023 -0.0469 -0.1880 0.0379 -0.0176 0.0053 0.0042 0.0373 -0.0080 0.0012 0.0493 0.0020 93. (0.00136) RY*( 3) N 3 s( 37.47%)p 0.97( 36.22%)d 0.67( 25.17%) f 0.03( 1.14%) 0.0000 -0.0006 0.6121 0.0049 -0.0051 -0.4966 0.1855 0.0108 -0.2307 0.1658 -0.0007 0.0176 -0.0068 0.2498 0.0016 0.0041 0.0035 -0.0132 0.0095 0.4193 -0.1132 0.0174 -0.0015 -0.0016 0.0035 0.0006 0.0009 0.0063 0.0063 -0.1064 94. (0.00056) RY*( 4) N 3 s( 1.74%)p26.51( 46.13%)d29.64( 51.59%) f 0.31( 0.53%) 0.0000 -0.0099 0.1168 -0.0606 0.0036 0.6624 -0.0891 0.0145 0.0298 -0.1135 -0.0008 -0.0235 -0.0101 0.2445 -0.3198 -0.0272 0.0007 0.0112 -0.0066 0.5550 -0.0979 -0.1779 0.0607 -0.0031 0.0562 0.0444 0.0097 -0.0009 -0.0061 0.0082 95. (0.00034) RY*( 5) N 3 s( 1.63%)p 4.44( 7.25%)d54.92( 89.57%) f 0.95( 1.55%) 0.0000 -0.0003 0.1140 -0.0575 -0.0251 0.0046 -0.2172 -0.0129 0.0405 0.1469 0.0003 0.0279 -0.0226 -0.8090 0.2073 0.0017 -0.0903 -0.1061 0.0440 0.3383 -0.1345 -0.1911 0.0882 0.0088 0.0418 -0.0030 -0.0148 -0.0087 -0.1070 -0.0438 96. (0.00027) RY*( 6) N 3 s( 35.57%)p 0.71( 25.33%)d 0.97( 34.66%) f 0.12( 4.44%) 0.0000 0.0098 0.5756 0.1559 0.0066 0.3662 -0.2097 -0.0095 -0.0562 0.2612 -0.0010 -0.0533 0.0290 -0.1274 -0.0133 -0.0293 0.1758 0.1628 -0.0641 -0.3464 0.2347 0.2806 -0.1181 -0.0081 0.1685 -0.0225 0.0265 0.0132 0.0105 -0.1204 97. (0.00022) RY*( 7) N 3 s( 1.47%)p 0.93( 1.36%)d64.20( 94.07%) f 2.12( 3.11%) 0.0000 0.0013 0.1100 0.0505 0.0062 0.0880 -0.0419 0.0008 -0.0190 0.0508 -0.0016 0.0326 0.0033 0.0976 -0.0285 -0.2789 -0.5935 -0.6640 0.1635 -0.1305 0.0848 0.0861 -0.0336 0.0401 0.0554 -0.0046 -0.0749 -0.1384 0.0328 -0.0241 98. (0.00012) RY*( 8) N 3 s( 5.74%)p 0.42( 2.38%)d15.56( 89.24%) f 0.46( 2.64%) 0.0000 -0.0225 0.2292 0.0656 0.0105 0.0981 -0.0297 -0.0059 -0.0227 -0.0217 0.0015 0.1038 -0.0374 0.1608 0.2181 0.2745 0.2077 -0.2283 0.2026 -0.3241 -0.0419 -0.6438 0.2934 -0.0136 -0.1164 0.0546 -0.0617 0.0563 0.0105 -0.0510 99. (0.00011) RY*( 9) N 3 s( 0.75%)p28.47( 21.48%)d94.12( 71.00%) f 8.97( 6.76%) 0.0000 -0.0087 0.0768 0.0395 0.0025 0.0708 0.3701 -0.0059 -0.0014 -0.0358 -0.0059 -0.2464 0.1034 -0.0819 0.0729 -0.7204 0.0576 0.1472 -0.2019 -0.1171 -0.0457 -0.2741 0.1494 -0.0132 -0.1568 0.0412 0.1041 -0.1303 -0.0903 -0.0721 100. (0.00010) RY*(10) N 3 s( 1.22%)p 0.52( 0.63%)d80.07( 97.37%) f 0.65( 0.79%) 0.0000 -0.0059 0.1081 0.0210 0.0034 0.0375 -0.0393 -0.0024 -0.0068 -0.0153 0.0056 0.0433 0.0341 0.0601 0.1082 0.2387 -0.7169 0.4577 -0.3477 -0.1117 -0.0414 -0.1846 0.0934 0.0212 -0.0358 0.0185 0.0459 0.0573 0.0178 -0.0093 101. (0.00008) RY*(11) N 3 s( 2.80%)p16.76( 47.00%)d15.76( 44.18%) f 2.15( 6.02%) 102. (0.00003) RY*(12) N 3 s( 3.65%)p10.74( 39.17%)d15.08( 55.01%) f 0.60( 2.18%) 103. (0.00001) RY*(13) N 3 s( 92.06%)p 0.04( 4.04%)d 0.04( 3.39%) f 0.01( 0.50%) 104. (0.00001) RY*(14) N 3 s( 5.58%)p13.64( 76.17%)d 3.12( 17.43%) f 0.15( 0.81%) 105. (0.00002) RY*(15) N 3 s( 4.32%)p 0.51( 2.21%)d 1.98( 8.55%) f19.64( 84.92%) 106. (0.00001) RY*(16) N 3 s( 0.18%)p29.05( 5.31%)d99.99( 94.25%) f 1.37( 0.25%) 107. (0.00001) RY*(17) N 3 s( 0.08%)p43.25( 3.42%)d42.25( 3.34%) f99.99( 93.16%) 108. (0.00000) RY*(18) N 3 s( 0.28%)p 2.17( 0.60%)d99.99( 91.39%) f27.94( 7.73%) 109. (0.00000) RY*(19) N 3 s( 0.04%)p 4.84( 0.18%)d 9.94( 0.36%) f99.99( 99.42%) 110. (0.00000) RY*(20) N 3 s( 0.12%)p25.78( 3.14%)d41.21( 5.01%) f99.99( 91.73%) 111. (0.00000) RY*(21) N 3 s( 0.05%)p 6.72( 0.34%)d17.30( 0.89%) f99.99( 98.72%) 112. (0.00000) RY*(22) N 3 s( 0.00%)p 1.00( 0.02%)d99.99( 2.68%) f99.99( 97.30%) 113. (0.00000) RY*(23) N 3 s( 0.00%)p 1.00( 0.34%)d13.06( 4.50%) f99.99( 95.16%) 114. (0.00000) RY*(24) N 3 s( 0.02%)p53.60( 0.83%)d99.99( 98.99%) f10.16( 0.16%) 115. (0.00000) RY*(25) N 3 s( 0.02%)p99.99( 98.23%)d79.32( 1.65%) f 4.45( 0.09%) 116. (0.00585) RY*( 1) C 4 s( 5.00%)p16.70( 83.45%)d 2.28( 11.38%) f 0.03( 0.16%) 0.0000 -0.0133 0.2224 0.0181 -0.0091 0.8086 -0.0738 0.0028 0.4184 -0.0068 0.0007 -0.0064 -0.0014 -0.1719 0.1387 0.0018 -0.0055 -0.0044 0.0030 0.2436 -0.0670 0.0337 -0.0023 0.0001 0.0331 0.0107 -0.0005 -0.0008 -0.0204 0.0003 117. (0.00452) RY*( 2) C 4 s( 7.55%)p10.21( 77.05%)d 2.03( 15.31%) f 0.01( 0.09%) 0.0000 -0.0107 0.2707 -0.0455 -0.0038 0.2795 0.0146 -0.0032 -0.8306 0.0387 -0.0006 0.0282 0.0019 0.0855 -0.0954 0.0014 0.0081 0.0005 -0.0032 0.3272 -0.1674 0.0383 0.0121 0.0009 -0.0089 -0.0117 -0.0008 0.0014 0.0119 0.0240 118. (0.00286) RY*( 3) C 4 s( 0.02%)p99.99( 82.53%)d99.99( 17.05%) f20.77( 0.40%) 0.0000 0.0001 0.0122 0.0066 0.0000 -0.0146 0.0017 0.0004 0.0303 0.0001 -0.0166 0.8981 0.1315 -0.0204 0.0101 -0.0043 0.3961 0.0286 -0.1104 0.0021 0.0052 -0.0035 0.0050 0.0250 -0.0006 0.0021 -0.0498 0.0298 -0.0018 -0.0021 119. (0.00153) RY*( 4) C 4 s( 1.90%)p 5.13( 9.74%)d46.04( 87.38%) f 0.52( 0.98%) 0.0000 -0.0041 0.1007 0.0940 0.0009 0.1080 -0.0156 0.0046 -0.2432 0.1622 0.0002 -0.0059 0.0013 -0.7162 0.0515 -0.0124 -0.0030 -0.0050 0.0038 -0.5965 -0.0118 0.0361 -0.0257 0.0013 0.0440 0.0313 -0.0024 -0.0011 -0.0667 -0.0495 120. (0.00109) RY*( 5) C 4 s( 1.44%)p 9.99( 14.39%)d58.13( 83.71%) f 0.31( 0.45%) 0.0000 0.0120 0.0944 -0.0731 -0.0103 -0.3688 0.0290 0.0081 0.0711 0.0244 -0.0006 -0.0352 0.0015 -0.6161 0.0017 0.0407 0.0240 -0.0184 0.0084 0.6464 0.1102 -0.1572 0.0160 0.0029 -0.0015 0.0270 0.0016 -0.0032 0.0137 -0.0599 121. (0.00071) RY*( 6) C 4 s( 74.74%)p 0.17( 12.71%)d 0.15( 11.35%) f 0.02( 1.20%) 0.0000 0.0086 0.8637 -0.0359 -0.0200 -0.2612 0.1215 0.0080 0.1674 -0.0897 -0.0023 -0.0848 0.0201 0.1374 0.0456 0.1575 0.1555 -0.0454 0.0167 -0.1526 -0.1228 0.0440 -0.0302 0.0194 0.0164 -0.0043 0.0105 -0.0045 -0.0948 0.0469 122. (0.00067) RY*( 7) C 4 s( 4.90%)p 1.89( 9.28%)d17.33( 84.87%) f 0.19( 0.95%) 0.0000 0.0027 0.2206 -0.0172 -0.0055 -0.0880 0.0313 0.0028 0.0503 -0.0266 0.0072 0.2730 -0.0790 0.0021 0.0080 -0.6216 -0.6471 0.1944 -0.0678 0.0024 -0.0289 -0.0029 -0.0161 -0.0825 0.0034 0.0021 -0.0438 0.0170 -0.0195 0.0077 123. (0.00040) RY*( 8) C 4 s( 0.00%)p 1.00( 0.46%)d99.99( 97.02%) f 5.45( 2.52%) 0.0000 0.0000 0.0026 -0.0007 0.0001 -0.0010 -0.0018 0.0001 0.0019 -0.0033 -0.0075 0.0641 -0.0209 0.0039 -0.0116 -0.1970 0.1225 0.0047 0.9571 0.0011 0.0003 -0.0016 0.0099 0.0096 -0.0024 -0.0015 -0.0954 -0.1263 0.0019 0.0036 124. (0.00020) RY*( 9) C 4 s( 1.78%)p 4.88( 8.67%)d48.59( 86.27%) f 1.85( 3.28%) 0.0000 -0.0042 -0.0041 0.1331 -0.0001 0.0971 0.1429 -0.0002 -0.0118 -0.2382 0.0001 -0.0014 0.0038 0.0080 -0.1342 0.0069 0.0047 0.0040 -0.0005 -0.0996 -0.1868 -0.8806 -0.1560 -0.0047 -0.1698 0.0623 0.0043 0.0007 0.0055 -0.0052 125. (0.00013) RY*(10) C 4 s( 6.56%)p 6.75( 44.31%)d 6.57( 43.12%) f 0.92( 6.02%) 0.0000 -0.0007 0.0811 0.2429 -0.0032 -0.0140 0.0712 -0.0117 -0.0470 0.6599 0.0001 0.0013 -0.0040 0.1594 0.4886 0.0039 -0.0115 -0.0014 0.0091 0.0452 0.3044 -0.2569 -0.0780 -0.0015 -0.0636 -0.1115 -0.0035 0.0042 0.0548 0.2016 126. (0.00009) RY*(11) C 4 s( 0.81%)p12.73( 10.32%)d39.42( 31.98%) f70.12( 56.88%) 127. (0.00007) RY*(12) C 4 s( 9.08%)p 1.91( 17.34%)d 7.63( 69.27%) f 0.47( 4.30%) 128. (0.00006) RY*(13) C 4 s( 0.95%)p18.53( 17.55%)d69.19( 65.52%) f16.88( 15.99%) 129. (0.00003) RY*(14) C 4 s( 50.67%)p 0.49( 24.89%)d 0.16( 7.95%) f 0.33( 16.49%) 130. (0.00001) RY*(15) C 4 s( 2.25%)p33.54( 75.41%)d 9.34( 21.00%) f 0.60( 1.34%) 131. (0.00001) RY*(16) C 4 s( 0.01%)p 1.00( 31.28%)d 2.02( 63.14%) f 0.18( 5.57%) 132. (0.00002) RY*(17) C 4 s( 16.07%)p 1.10( 17.63%)d 2.30( 36.92%) f 1.83( 29.38%) 133. (0.00000) RY*(18) C 4 s( 8.55%)p 0.05( 0.45%)d10.52( 89.95%) f 0.12( 1.05%) 134. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 1.23%)d 1.36( 1.68%) f78.75( 97.09%) 135. (0.00001) RY*(20) C 4 s( 0.61%)p 0.99( 0.61%)d10.52( 6.45%) f99.99( 92.33%) 136. (0.00001) RY*(21) C 4 s( 0.03%)p25.22( 0.75%)d50.01( 1.48%) f99.99( 97.75%) 137. (0.00000) RY*(22) C 4 s( 0.01%)p 1.00( 0.81%)d16.05( 13.03%) f99.99( 86.15%) 138. (0.00000) RY*(23) C 4 s( 0.00%)p 1.00( 0.09%)d92.98( 8.80%) f99.99( 91.10%) 139. (0.00001) RY*(24) C 4 s( 7.11%)p 0.32( 2.29%)d 0.32( 2.29%) f12.43( 88.31%) 140. (0.00000) RY*(25) C 4 s( 0.01%)p 1.00( 56.90%)d 0.75( 42.95%) f 0.00( 0.15%) 141. (0.00465) RY*( 1) C 5 s( 0.01%)p 1.00( 78.58%)d 0.27( 21.31%) f 0.00( 0.10%) 0.0000 0.0085 0.0001 -0.0019 0.0085 -0.4626 0.0519 -0.0200 0.7540 0.0129 0.0002 -0.0019 0.0005 0.2792 -0.2861 0.0021 -0.0023 0.0020 -0.0015 0.1053 -0.2046 -0.0027 -0.0181 0.0003 0.0051 -0.0036 0.0002 0.0001 0.0253 0.0172 142. (0.00186) RY*( 2) C 5 s( 0.10%)p99.99( 92.11%)d74.08( 7.67%) f 1.09( 0.11%) 0.0000 0.0121 0.0285 -0.0087 0.0247 0.8133 -0.1885 0.0081 0.4716 -0.0324 0.0004 0.0080 -0.0020 -0.0825 -0.0566 0.0031 -0.0002 -0.0008 -0.0004 0.2388 -0.0599 -0.0736 0.0256 0.0001 -0.0010 0.0281 0.0004 0.0000 0.0097 0.0155 143. (0.00131) RY*( 3) C 5 s( 55.50%)p 0.09( 5.14%)d 0.67( 37.17%) f 0.04( 2.20%) 0.0000 0.0023 0.7308 0.1445 0.0090 -0.0627 -0.0012 -0.0059 -0.2115 -0.0503 -0.0001 -0.0078 -0.0004 0.1226 0.0357 0.0062 -0.0045 -0.0046 0.0017 0.5389 -0.2484 -0.0210 -0.0517 -0.0005 -0.0312 -0.0257 -0.0003 -0.0021 0.0370 -0.1378 144. (0.00115) RY*( 4) C 5 s( 0.00%)p 1.00( 82.90%)d 0.19( 15.76%) f 0.02( 1.34%) 0.0000 0.0001 0.0069 0.0005 0.0002 -0.0079 -0.0011 0.0000 -0.0040 -0.0004 -0.0051 0.9068 0.0807 -0.0012 0.0003 -0.1274 0.0453 0.3643 -0.0809 0.0054 -0.0025 0.0006 -0.0003 -0.0505 0.0021 0.0001 0.0707 0.0762 0.0002 -0.0017 145. (0.00058) RY*( 5) C 5 s( 1.00%)p13.95( 13.93%)d81.23( 81.12%) f 3.96( 3.95%) 0.0000 0.0038 0.0756 0.0653 0.0170 0.2486 -0.0520 0.0177 -0.2307 0.1448 0.0001 0.0008 0.0013 0.7582 -0.4100 0.0002 -0.0059 0.0062 -0.0047 -0.2465 0.0849 0.0147 0.0076 0.0032 0.1415 0.0466 -0.0003 -0.0011 0.0967 0.0893 146. (0.00040) RY*( 6) C 5 s( 0.00%)p 1.00( 2.52%)d36.99( 93.30%) f 1.66( 4.18%) 0.0000 0.0001 0.0002 0.0006 0.0000 0.0012 0.0013 0.0000 -0.0028 0.0005 0.0090 0.0022 -0.1585 0.0022 -0.0076 0.4393 0.7981 0.1356 0.2900 -0.0015 -0.0071 0.0166 0.0111 0.0012 -0.0018 -0.0002 -0.1143 0.1694 0.0020 -0.0030 147. (0.00023) RY*( 7) C 5 s( 33.86%)p 0.19( 6.49%)d 1.64( 55.44%) f 0.12( 4.20%) 0.0000 -0.0022 0.5789 0.0588 0.0249 0.0337 -0.0247 -0.0051 0.2490 0.0137 -0.0001 0.0191 -0.0047 -0.1159 0.2696 0.0316 -0.0178 -0.0267 0.0153 -0.6741 -0.0087 0.0318 -0.1027 0.0001 0.0201 0.0663 -0.0080 0.0024 0.1390 0.1336 148. (0.00016) RY*( 8) C 5 s( 0.11%)p99.99( 11.68%)d99.99( 84.49%) f32.85( 3.71%) 0.0000 -0.0002 0.0264 0.0208 0.0014 0.0024 -0.0174 0.0001 0.0132 -0.0130 0.0050 -0.3355 0.0602 -0.0034 0.0214 -0.6439 0.3920 0.4914 -0.1831 -0.0317 -0.0119 -0.0028 -0.0077 0.0154 0.0100 0.0081 0.1750 -0.0773 0.0102 0.0064 149. (0.00016) RY*( 9) C 5 s( 0.06%)p69.44( 3.85%)d99.99( 90.56%) f99.78( 5.53%) 0.0000 -0.0141 0.0173 0.0075 -0.0011 -0.0469 0.1161 0.0075 -0.0120 0.1504 0.0000 -0.0025 0.0017 0.0239 0.0963 0.0164 0.0039 0.0129 0.0002 -0.0192 -0.0300 -0.8871 0.3273 0.0028 0.0544 0.2191 -0.0008 -0.0018 -0.0251 0.0608 150. (0.00009) RY*(10) C 5 s( 0.42%)p99.99( 75.78%)d12.35( 5.21%) f44.02( 18.58%) 151. (0.00008) RY*(11) C 5 s( 57.84%)p 0.10( 5.51%)d 0.41( 23.89%) f 0.22( 12.76%) 152. (0.00004) RY*(12) C 5 s( 17.41%)p 2.03( 35.42%)d 2.13( 37.05%) f 0.58( 10.11%) 153. (0.00001) RY*(13) C 5 s( 0.00%)p 1.00( 5.79%)d16.10( 93.13%) f 0.19( 1.08%) 154. (0.00001) RY*(14) C 5 s( 4.58%)p 2.17( 9.93%)d17.19( 78.77%) f 1.47( 6.72%) 155. (0.00002) RY*(15) C 5 s( 6.14%)p 2.05( 12.56%)d 1.26( 7.73%) f11.99( 73.58%) 156. (0.00000) RY*(16) C 5 s( 0.01%)p25.68( 0.37%)d99.99( 99.51%) f 7.40( 0.11%) 157. (0.00001) RY*(17) C 5 s( 2.13%)p24.62( 52.47%)d19.90( 42.41%) f 1.40( 2.99%) 158. (0.00000) RY*(18) C 5 s( 5.29%)p 0.19( 1.02%)d17.33( 91.66%) f 0.38( 2.03%) 159. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 0.29%)d 0.09( 0.02%) f99.99( 99.68%) 160. (0.00000) RY*(20) C 5 s( 1.57%)p 2.58( 4.06%)d 7.96( 12.52%) f52.03( 81.84%) 161. (0.00001) RY*(21) C 5 s( 0.18%)p10.98( 1.98%)d33.58( 6.06%) f99.99( 91.78%) 162. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 0.21%)d28.77( 6.01%) f99.99( 93.78%) 163. (0.00000) RY*(23) C 5 s( 0.00%)p 1.00( 1.00%)d 2.95( 2.95%) f96.00( 96.05%) 164. (0.00001) RY*(24) C 5 s( 13.79%)p 0.10( 1.35%)d 0.10( 1.38%) f 6.05( 83.48%) 165. (0.00001) RY*(25) C 5 s( 0.00%)p 1.00( 95.34%)d 0.05( 4.64%) f 0.00( 0.02%) 166. (0.00450) RY*( 1) C 6 s( 0.02%)p99.99( 80.32%)d99.99( 18.87%) f31.92( 0.79%) 0.0000 -0.0068 0.0133 0.0049 0.0044 -0.7724 0.0332 0.0200 -0.4527 0.0021 0.0001 -0.0097 0.0003 0.2251 -0.3502 0.0023 -0.0020 0.0020 -0.0036 0.1191 -0.0308 0.0084 0.0132 0.0007 0.0270 -0.0061 -0.0012 -0.0008 -0.0322 -0.0778 167. (0.00187) RY*( 2) C 6 s( 2.58%)p36.41( 93.96%)d 0.98( 2.52%) f 0.36( 0.93%) 0.0000 -0.0107 0.1540 -0.0444 0.0175 0.5001 -0.1832 -0.0185 -0.8000 0.1234 0.0001 0.0029 -0.0013 -0.0051 -0.0787 -0.0013 0.0005 -0.0007 -0.0006 -0.0531 -0.0112 0.1128 -0.0579 -0.0003 -0.0018 -0.0336 -0.0011 -0.0004 -0.0455 -0.0784 168. (0.00126) RY*( 3) C 6 s( 0.01%)p99.99( 73.43%)d99.99( 25.14%) f99.99( 1.42%) 0.0000 0.0001 0.0098 0.0022 -0.0003 0.0059 -0.0014 0.0002 0.0027 0.0008 0.0073 -0.8541 -0.0682 -0.0004 0.0012 -0.3267 0.0385 -0.3273 0.1898 0.0008 -0.0006 -0.0057 -0.0003 0.0170 -0.0009 0.0017 -0.0564 0.1037 -0.0006 -0.0005 169. (0.00113) RY*( 4) C 6 s( 67.58%)p 0.06( 4.02%)d 0.39( 26.46%) f 0.03( 1.94%) 0.0000 0.0073 0.8064 0.1593 -0.0158 -0.1966 0.0137 0.0118 0.0110 -0.0284 -0.0002 0.0079 0.0005 -0.4065 0.2412 0.0029 0.0002 0.0002 0.0012 0.0903 -0.1328 0.0419 -0.1166 0.0001 0.0057 -0.0014 -0.0009 -0.0007 -0.1385 0.0140 170. (0.00057) RY*( 5) C 6 s( 0.91%)p23.35( 21.30%)d81.78( 74.62%) f 3.47( 3.17%) 0.0000 -0.0043 -0.0086 0.0950 -0.0241 -0.2226 -0.3264 0.0197 0.0226 0.2297 0.0027 -0.0512 -0.0080 -0.0276 0.0935 0.0176 -0.0791 0.0981 -0.0014 -0.7638 0.2415 0.2004 -0.1964 0.0172 -0.0105 0.0594 0.0146 -0.0037 0.0549 0.1565 171. (0.00056) RY*( 6) C 6 s( 0.02%)p99.99( 13.81%)d99.99( 83.83%) f99.99( 2.33%) 0.0000 -0.0006 -0.0002 0.0137 -0.0033 -0.0365 -0.0462 0.0030 0.0015 0.0332 -0.0199 0.3626 0.0408 0.0026 0.0114 -0.2032 0.5921 -0.6575 0.0148 -0.1109 0.0285 0.0206 -0.0184 -0.1187 0.0004 0.0110 -0.0887 0.0263 0.0090 0.0223 172. (0.00031) RY*( 7) C 6 s( 14.62%)p 1.96( 28.60%)d 3.16( 46.22%) f 0.72( 10.56%) 0.0000 -0.0019 0.3747 -0.0761 -0.0211 0.1229 -0.3735 -0.0062 0.3078 0.1902 -0.0003 0.0057 -0.0044 0.5535 -0.2556 -0.0026 -0.0065 0.0083 0.0028 -0.0667 -0.2552 -0.1382 0.0402 0.0017 0.1347 -0.0042 -0.0076 -0.0045 -0.0972 -0.2791 173. (0.00028) RY*( 8) C 6 s( 0.00%)p 1.00( 14.30%)d 4.79( 68.55%) f 1.20( 17.15%) 0.0000 0.0000 0.0039 -0.0028 -0.0003 0.0038 -0.0051 0.0000 0.0046 0.0013 0.0025 -0.2921 0.2401 0.0039 0.0017 0.5499 0.3206 -0.1139 -0.5168 -0.0082 -0.0073 0.0074 0.0023 0.1814 0.0038 -0.0010 0.3542 0.1141 -0.0043 -0.0060 174. (0.00009) RY*( 9) C 6 s( 20.23%)p 1.58( 31.96%)d 1.89( 38.20%) f 0.48( 9.61%) 175. (0.00008) RY*(10) C 6 s( 31.29%)p 0.48( 15.12%)d 1.43( 44.80%) f 0.28( 8.79%) 176. (0.00005) RY*(11) C 6 s( 1.13%)p33.29( 37.48%)d48.73( 54.86%) f 5.81( 6.54%) 177. (0.00002) RY*(12) C 6 s( 3.86%)p 2.68( 10.33%)d17.24( 66.50%) f 5.01( 19.31%) 178. (0.00002) RY*(13) C 6 s( 7.56%)p 1.03( 7.76%)d 7.03( 53.17%) f 4.17( 31.51%) 179. (0.00000) RY*(14) C 6 s( 1.47%)p11.22( 16.52%)d49.00( 72.14%) f 6.70( 9.87%) 180. (0.00001) RY*(15) C 6 s( 3.17%)p10.73( 33.98%)d19.64( 62.18%) f 0.21( 0.68%) 181. (0.00000) RY*(16) C 6 s( 2.73%)p 6.50( 17.76%)d26.24( 71.73%) f 2.84( 7.77%) 182. (0.00000) RY*(17) C 6 s( 29.74%)p 0.16( 4.85%)d 2.19( 65.08%) f 0.01( 0.33%) 183. (0.00000) RY*(18) C 6 s( 1.86%)p12.10( 22.49%)d34.25( 63.64%) f 6.47( 12.02%) 184. (0.00000) RY*(19) C 6 s( 0.29%)p11.69( 3.38%)d24.65( 7.12%) f99.99( 89.22%) 185. (0.00000) RY*(20) C 6 s( 1.36%)p 1.28( 1.74%)d 2.28( 3.11%) f68.96( 93.80%) 186. (0.00000) RY*(21) C 6 s( 0.61%)p 2.71( 1.65%)d 8.29( 5.04%) f99.99( 92.70%) 187. (0.00000) RY*(22) C 6 s( 0.30%)p14.72( 4.35%)d48.55( 14.34%) f99.99( 81.02%) 188. (0.00000) RY*(23) C 6 s( 0.01%)p 1.00( 1.41%)d 0.69( 0.97%) f69.37( 97.61%) 189. (0.00000) RY*(24) C 6 s( 6.39%)p 0.32( 2.06%)d 1.11( 7.07%) f13.22( 84.48%) 190. (0.00001) RY*(25) C 6 s( 2.34%)p24.71( 57.76%)d10.07( 23.54%) f 7.00( 16.36%) 191. (0.00535) RY*( 1) C 7 s( 1.71%)p56.44( 96.38%)d 0.92( 1.57%) f 0.20( 0.34%) 0.0000 0.0292 0.1086 -0.0665 0.0170 0.6818 -0.0821 -0.0149 -0.6998 0.0449 0.0001 0.0038 -0.0007 -0.0714 -0.0069 0.0009 -0.0001 -0.0008 0.0004 0.0665 -0.0609 -0.0316 -0.0380 0.0006 0.0093 0.0285 -0.0006 -0.0007 -0.0360 -0.0342 192. (0.00265) RY*( 2) C 7 s( 35.54%)p 1.51( 53.73%)d 0.30( 10.52%) f 0.01( 0.21%) 0.0000 -0.0057 0.5955 -0.0275 0.0278 -0.5374 0.1170 -0.0098 -0.4813 0.0478 0.0003 -0.0083 0.0009 0.0512 -0.0716 -0.0004 0.0026 0.0007 -0.0011 -0.2587 0.1701 0.0392 0.0006 -0.0007 -0.0081 0.0186 0.0003 -0.0007 -0.0051 -0.0409 193. (0.00219) RY*( 3) C 7 s( 0.00%)p 1.00( 9.72%)d 8.61( 83.75%) f 0.67( 6.52%) 0.0000 0.0000 0.0020 -0.0003 0.0002 -0.0047 -0.0011 0.0000 -0.0027 -0.0006 -0.0140 0.2932 0.1052 0.0022 0.0015 -0.8269 -0.3503 0.1639 -0.0624 0.0081 0.0042 -0.0132 -0.0068 0.2278 -0.0076 -0.0017 -0.1139 -0.0173 0.0015 0.0007 194. (0.00103) RY*( 4) C 7 s( 38.13%)p 1.06( 40.47%)d 0.41( 15.44%) f 0.16( 5.96%) 0.0000 0.0084 0.6166 -0.0320 0.0243 0.3824 -0.0178 -0.0063 0.4790 -0.1677 0.0003 0.0034 -0.0010 -0.2838 -0.0778 -0.0043 -0.0010 -0.0024 -0.0015 -0.2451 0.0706 0.0072 0.0518 0.0019 0.0237 0.1079 -0.0014 -0.0045 -0.0628 -0.2084 195. (0.00085) RY*( 5) C 7 s( 0.00%)p 1.00( 83.80%)d 0.17( 14.01%) f 0.03( 2.19%) 0.0000 0.0000 0.0003 0.0007 0.0002 -0.0085 -0.0013 0.0000 -0.0033 -0.0017 -0.0139 0.9116 0.0816 -0.0003 -0.0002 0.2095 0.1661 -0.2602 -0.0295 -0.0040 -0.0004 0.0025 0.0032 -0.0793 0.0005 0.0020 -0.1250 -0.0041 0.0014 -0.0013 196. (0.00057) RY*( 6) C 7 s( 8.30%)p 0.79( 6.54%)d 8.40( 69.70%) f 1.86( 15.47%) 0.0000 0.0113 0.2506 -0.1417 0.0166 0.1962 -0.0400 0.0125 0.1504 -0.0470 0.0002 0.0041 -0.0004 0.7850 -0.2215 0.0022 0.0023 0.0050 -0.0010 0.0302 -0.0209 0.0917 -0.1479 -0.0032 -0.0686 -0.1287 0.0020 0.0067 0.0402 0.3629 197. (0.00048) RY*( 7) C 7 s( 0.00%)p 1.00( 4.26%)d21.25( 90.47%) f 1.24( 5.27%) 0.0000 0.0000 0.0010 -0.0002 0.0002 -0.0013 -0.0006 0.0001 -0.0001 -0.0007 -0.0138 0.2059 0.0021 -0.0091 -0.0011 0.1990 0.0859 0.9244 0.0542 0.0012 0.0001 0.0095 0.0010 -0.0308 0.0028 0.0038 0.0276 0.2258 0.0006 -0.0027 198. (0.00020) RY*( 8) C 7 s( 16.90%)p 0.06( 0.98%)d 3.86( 65.30%) f 0.99( 16.82%) 0.0000 -0.0057 0.1266 0.3911 0.0063 0.0249 -0.0159 0.0012 -0.0198 0.0924 0.0001 0.0008 -0.0007 0.0905 0.0909 -0.0049 -0.0141 0.0002 -0.0009 -0.0422 -0.4912 0.2611 0.5702 -0.0052 -0.2209 0.0088 0.0075 -0.0003 0.3452 -0.0055 199. (0.00012) RY*( 9) C 7 s( 11.80%)p 0.68( 8.04%)d 6.61( 78.02%) f 0.18( 2.14%) 0.0000 -0.0074 0.3422 -0.0296 -0.0204 -0.1760 -0.2022 0.0052 0.0340 -0.0837 -0.0002 -0.0007 -0.0012 -0.0629 0.2573 0.0108 0.0017 -0.0009 0.0068 0.5449 -0.4806 -0.3181 -0.2843 -0.0026 -0.1100 0.0106 0.0003 0.0008 -0.0932 -0.0210 200. (0.00012) RY*(10) C 7 s( 0.97%)p25.54( 24.84%)d46.30( 45.03%) f29.98( 29.16%) 0.0000 -0.0029 0.0925 -0.0341 -0.0025 -0.0027 0.1202 0.0033 0.0705 0.4785 0.0000 0.0016 0.0012 -0.3542 -0.5135 0.0033 -0.0014 -0.0028 -0.0047 0.1637 -0.0637 -0.1704 -0.0341 0.0029 0.0868 0.0656 0.0038 0.0021 0.2899 0.4424 201. (0.00006) RY*(11) C 7 s( 0.94%)p55.93( 52.31%)d46.57( 43.56%) f 3.41( 3.19%) 202. (0.00003) RY*(12) C 7 s( 38.45%)p 0.93( 35.88%)d 0.54( 20.69%) f 0.13( 4.99%) 203. (0.00003) RY*(13) C 7 s( 13.29%)p 1.88( 24.97%)d 3.98( 52.95%) f 0.66( 8.79%) 204. (0.00002) RY*(14) C 7 s( 1.15%)p16.63( 19.19%)d28.22( 32.57%) f40.81( 47.09%) 205. (0.00000) RY*(15) C 7 s( 21.41%)p 1.01( 21.65%)d 2.64( 56.47%) f 0.02( 0.47%) 206. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 0.49%)d99.99( 99.48%) f 0.07( 0.04%) 207. (0.00001) RY*(17) C 7 s( 1.02%)p14.46( 14.68%)d73.40( 74.53%) f 9.63( 9.78%) 208. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 99.35%)d 0.01( 0.63%) f 0.00( 0.02%) 209. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 0.04%)d99.99( 5.95%) f99.99( 94.01%) 210. (0.00000) RY*(20) C 7 s( 0.48%)p 0.33( 0.16%)d25.23( 12.17%) f99.99( 87.19%) 211. (0.00001) RY*(21) C 7 s( 0.09%)p 1.35( 0.13%)d60.99( 5.66%) f99.99( 94.12%) 212. (0.00000) RY*(22) C 7 s( 0.00%)p 1.00( 2.12%)d 0.38( 0.80%) f45.90( 97.08%) 213. (0.00000) RY*(23) C 7 s( 0.00%)p 1.00( 0.13%)d37.83( 5.04%) f99.99( 94.82%) 214. (0.00000) RY*(24) C 7 s( 9.86%)p 0.02( 0.21%)d 1.59( 15.66%) f 7.53( 74.27%) 215. (0.00000) RY*(25) C 7 s( 0.00%)p 1.00( 0.14%)d99.99( 99.85%) f 0.13( 0.02%) 216. (0.00481) RY*( 1) C 8 s( 0.10%)p99.99( 85.20%)d99.99( 14.06%) f 6.44( 0.64%) 0.0000 0.0068 0.0257 0.0171 0.0041 0.6495 -0.0548 0.0216 -0.6531 -0.0096 0.0001 0.0035 -0.0012 0.2080 -0.2476 0.0030 -0.0033 0.0021 -0.0017 0.0437 -0.1773 -0.0511 0.0052 -0.0004 -0.0125 -0.0031 -0.0007 -0.0004 -0.0480 -0.0629 217. (0.00211) RY*( 2) C 8 s( 1.82%)p50.66( 92.13%)d 2.85( 5.19%) f 0.48( 0.87%) 0.0000 -0.0103 0.1164 -0.0672 0.0274 0.7220 -0.1776 0.0097 0.6045 -0.0450 0.0002 0.0126 -0.0012 -0.0961 0.1699 -0.0028 0.0019 -0.0009 0.0013 -0.0808 0.0625 0.0570 -0.0094 0.0007 0.0235 0.0303 0.0006 0.0003 0.0293 0.0795 218. (0.00127) RY*( 3) C 8 s( 0.02%)p99.99( 94.11%)d99.99( 4.15%) f97.50( 1.72%) 0.0000 0.0000 0.0129 0.0030 -0.0004 0.0090 -0.0006 -0.0001 0.0097 -0.0003 0.0091 -0.9650 -0.0983 0.0102 -0.0040 -0.1688 -0.0370 0.1060 -0.0170 0.0033 -0.0010 -0.0013 -0.0023 0.0807 -0.0036 -0.0021 -0.0337 -0.0977 -0.0023 0.0027 219. (0.00121) RY*( 4) C 8 s( 54.15%)p 0.11( 5.96%)d 0.70( 38.01%) f 0.03( 1.89%) 0.0000 0.0009 0.7133 0.1808 -0.0170 -0.1239 0.0018 -0.0078 0.2028 -0.0493 -0.0003 0.0172 0.0025 0.5409 -0.2046 0.0075 0.0015 0.0027 -0.0003 0.1659 -0.1088 -0.0122 -0.0778 -0.0021 -0.0214 -0.0155 -0.0003 0.0038 -0.1144 0.0711 220. (0.00069) RY*( 5) C 8 s( 13.51%)p 0.46( 6.16%)d 5.67( 76.61%) f 0.28( 3.72%) 0.0000 0.0102 0.3670 -0.0188 0.0152 0.0364 0.1611 0.0110 -0.1382 0.1217 0.0001 -0.0017 0.0045 -0.5350 0.2745 0.0036 0.0032 0.0024 0.0010 0.5627 -0.2776 -0.0921 0.0482 0.0018 0.0860 0.0552 -0.0014 0.0001 0.0338 0.1600 221. (0.00059) RY*( 6) C 8 s( 0.00%)p 1.00( 1.22%)d75.33( 92.18%) f 5.39( 6.59%) 0.0000 0.0001 0.0030 -0.0009 0.0000 0.0018 0.0026 0.0000 0.0000 0.0015 0.0216 -0.0982 -0.0461 0.0031 -0.0009 0.0983 -0.1050 -0.8650 0.3910 0.0024 -0.0002 -0.0042 0.0011 0.1468 0.0001 -0.0029 0.2003 -0.0654 -0.0023 0.0010 222. (0.00032) RY*( 7) C 8 s( 0.00%)p 1.00( 2.38%)d38.23( 90.97%) f 2.79( 6.65%) 0.0000 0.0001 0.0044 -0.0022 0.0000 -0.0013 0.0007 0.0001 -0.0013 0.0035 -0.0077 0.0629 -0.1406 0.0005 0.0084 -0.2565 -0.8559 -0.1222 -0.3099 0.0027 0.0050 -0.0055 -0.0152 -0.0546 0.0013 0.0058 -0.1377 0.2110 0.0027 0.0003 223. (0.00026) RY*( 8) C 8 s( 14.78%)p 1.10( 16.23%)d 4.25( 62.80%) f 0.42( 6.19%) 0.0000 -0.0107 0.3837 -0.0214 -0.0267 -0.0744 -0.2290 0.0032 -0.2667 -0.1802 -0.0002 -0.0016 -0.0029 -0.1104 0.3558 -0.0025 0.0032 0.0020 0.0041 -0.5828 0.0856 -0.3568 0.1221 0.0021 0.0874 -0.0688 0.0010 0.0019 0.0422 0.2184 224. (0.00009) RY*( 9) C 8 s( 15.53%)p 1.48( 23.04%)d 3.40( 52.75%) f 0.56( 8.68%) 225. (0.00007) RY*(10) C 8 s( 25.40%)p 1.21( 30.71%)d 1.08( 27.47%) f 0.65( 16.41%) 226. (0.00005) RY*(11) C 8 s( 0.82%)p41.50( 33.87%)d47.00( 38.36%) f33.03( 26.95%) 227. (0.00003) RY*(12) C 8 s( 26.19%)p 0.21( 5.42%)d 1.88( 49.29%) f 0.73( 19.11%) 228. (0.00001) RY*(13) C 8 s( 6.64%)p 7.92( 52.54%)d 5.53( 36.73%) f 0.62( 4.10%) 229. (0.00000) RY*(14) C 8 s( 0.00%)p 1.00( 0.20%)d99.99( 99.74%) f 0.26( 0.05%) 230. (0.00000) RY*(15) C 8 s( 18.84%)p 0.03( 0.62%)d 4.25( 80.06%) f 0.03( 0.48%) 231. (0.00001) RY*(16) C 8 s( 4.93%)p 1.15( 5.66%)d17.71( 87.31%) f 0.43( 2.10%) 232. (0.00001) RY*(17) C 8 s( 0.00%)p 1.00( 2.47%)d39.04( 96.47%) f 0.43( 1.06%) 233. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 97.64%)d 0.02( 2.25%) f 0.00( 0.11%) 234. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 0.91%)d 3.03( 2.77%) f99.99( 96.32%) 235. (0.00000) RY*(20) C 8 s( 2.08%)p 0.88( 1.82%)d 1.22( 2.54%) f45.06( 93.56%) 236. (0.00000) RY*(21) C 8 s( 0.53%)p 0.27( 0.14%)d 8.07( 4.29%) f99.99( 95.03%) 237. (0.00000) RY*(22) C 8 s( 0.00%)p 1.00( 0.02%)d99.99( 6.62%) f99.99( 93.35%) 238. (0.00000) RY*(23) C 8 s( 0.00%)p 1.00( 1.10%)d 4.37( 4.80%) f85.79( 94.11%) 239. (0.00000) RY*(24) C 8 s( 13.99%)p 0.76( 10.64%)d 0.40( 5.64%) f 4.98( 69.73%) 240. (0.00001) RY*(25) C 8 s( 0.71%)p42.23( 30.14%)d26.12( 18.64%) f70.77( 50.51%) 241. (0.00432) RY*( 1) C 9 s( 0.08%)p99.99( 74.42%)d99.99( 25.31%) f 2.32( 0.19%) 0.0000 -0.0090 0.0238 -0.0134 -0.0121 0.6568 -0.0423 -0.0107 0.5570 0.0204 -0.0002 0.0067 -0.0015 0.3065 -0.3849 0.0022 -0.0024 0.0028 -0.0038 0.1005 -0.0237 0.0107 0.0136 -0.0001 -0.0130 0.0094 0.0004 0.0005 -0.0003 0.0407 242. (0.00212) RY*( 2) C 9 s( 0.14%)p99.99( 94.19%)d38.22( 5.51%) f 1.13( 0.16%) 0.0000 0.0106 0.0024 0.0364 0.0248 0.6865 -0.1006 -0.0117 -0.6737 0.0750 0.0003 -0.0127 -0.0043 -0.1177 0.1427 0.0067 -0.0001 0.0021 -0.0010 0.1165 -0.0184 -0.0752 0.0352 0.0010 -0.0079 -0.0181 -0.0008 0.0005 -0.0089 -0.0341 243. (0.00117) RY*( 3) C 9 s( 1.35%)p64.97( 87.67%)d 7.30( 9.85%) f 0.84( 1.14%) 0.0000 0.0006 0.1140 0.0221 0.0008 -0.0003 -0.0016 0.0003 0.0097 0.0113 -0.0034 0.9320 0.0880 -0.0554 0.0123 -0.1887 0.0222 -0.2153 0.0696 0.0789 -0.0373 -0.0173 -0.0046 -0.0662 -0.0070 0.0066 0.0117 -0.0790 0.0208 0.0080 244. (0.00111) RY*( 4) C 9 s( 52.92%)p 0.11( 5.72%)d 0.73( 38.64%) f 0.05( 2.72%) 0.0000 0.0025 0.7141 0.1390 0.0044 -0.0071 0.0060 0.0030 0.1752 0.0631 0.0006 -0.1489 -0.0143 -0.3878 0.0976 0.0341 -0.0075 0.0304 -0.0076 0.4080 -0.2302 -0.0476 -0.0509 0.0106 -0.0422 0.0512 0.0014 0.0131 0.1419 0.0484 245. (0.00064) RY*( 5) C 9 s( 0.88%)p23.34( 20.65%)d87.01( 76.99%) f 1.66( 1.47%) 0.0000 0.0027 0.0438 0.0832 0.0109 0.2807 0.0398 -0.0186 0.3123 -0.1671 0.0000 0.0146 0.0017 -0.4879 0.3543 -0.0138 0.0025 -0.0068 0.0073 -0.5732 0.2627 0.0910 -0.0155 0.0008 0.0986 -0.0157 -0.0006 -0.0034 0.0011 -0.0686 246. (0.00035) RY*( 6) C 9 s( 0.01%)p99.99( 1.32%)d99.99( 93.90%) f99.99( 4.77%) 0.0000 -0.0001 0.0109 -0.0012 0.0004 -0.0005 0.0002 0.0000 -0.0069 -0.0012 0.0088 -0.0648 0.0940 0.0112 -0.0072 -0.3344 -0.6816 0.1621 0.5796 -0.0020 0.0134 -0.0085 -0.0058 -0.0140 0.0029 -0.0045 0.2105 0.0553 -0.0058 -0.0068 247. (0.00021) RY*( 7) C 9 s( 14.29%)p 1.02( 14.63%)d 3.48( 49.64%) f 1.50( 21.45%) 0.0000 -0.0094 0.3778 -0.0037 0.0087 -0.0776 -0.3690 -0.0053 -0.0241 0.0576 0.0000 -0.0013 -0.0070 0.2251 -0.0513 0.0112 0.0067 0.0031 -0.0098 -0.3093 0.0359 -0.5451 0.2209 -0.0004 0.0762 -0.3228 -0.0100 0.0016 -0.1575 -0.2821 248. (0.00016) RY*( 8) C 9 s( 19.14%)p 0.54( 10.38%)d 3.51( 67.19%) f 0.17( 3.29%) 0.0000 0.0103 0.4164 -0.1338 0.0166 -0.0167 -0.2190 0.0089 -0.1434 0.1860 0.0005 -0.0045 0.0008 0.2860 -0.0110 -0.0242 0.0213 -0.0162 0.0006 -0.2014 0.1319 0.6598 -0.3087 0.0035 0.0314 0.0413 0.0009 -0.0060 -0.1305 -0.1147 249. (0.00012) RY*( 9) C 9 s( 14.35%)p 3.77( 54.18%)d 1.62( 23.29%) f 0.57( 8.18%) 0.0000 0.0000 0.3443 -0.1582 0.0281 0.0559 0.5294 -0.0017 -0.1925 -0.4696 0.0001 0.0004 0.0031 0.2428 -0.0823 -0.0005 0.0045 0.0038 -0.0046 -0.3179 -0.2292 -0.0580 0.1007 -0.0001 -0.0584 0.1217 0.0024 -0.0017 -0.0189 0.2514 250. (0.00012) RY*(10) C 9 s( 0.02%)p99.99( 8.57%)d99.99( 86.80%) f99.99( 4.61%) 0.0000 0.0002 0.0123 -0.0046 0.0005 -0.0027 0.0003 0.0006 -0.0032 0.0001 -0.0148 0.2834 -0.0717 0.0026 0.0079 0.6192 -0.4116 0.5324 -0.1747 -0.0058 0.0167 0.0286 -0.0116 -0.0649 -0.0009 0.0063 -0.1859 0.0849 -0.0080 -0.0067 251. (0.00007) RY*(11) C 9 s( 17.87%)p 1.39( 24.78%)d 2.76( 49.35%) f 0.45( 8.00%) 252. (0.00003) RY*(12) C 9 s( 46.26%)p 0.21( 9.74%)d 0.47( 21.85%) f 0.48( 22.16%) 253. (0.00002) RY*(13) C 9 s( 3.37%)p13.54( 45.67%)d11.26( 37.98%) f 3.84( 12.97%) 254. (0.00003) RY*(14) C 9 s( 2.43%)p 2.01( 4.89%)d37.95( 92.23%) f 0.18( 0.45%) 255. (0.00002) RY*(15) C 9 s( 0.40%)p66.98( 26.93%)d15.23( 6.12%) f99.99( 66.55%) 256. (0.00001) RY*(16) C 9 s( 0.01%)p99.99( 96.32%)d99.99( 2.96%) f67.32( 0.71%) 257. (0.00001) RY*(17) C 9 s( 0.00%)p 1.00( 0.34%)d99.99( 99.52%) f 0.41( 0.14%) 258. (0.00000) RY*(18) C 9 s( 7.41%)p 0.04( 0.26%)d11.76( 87.15%) f 0.70( 5.17%) 259. (0.00000) RY*(19) C 9 s( 0.00%)p 1.00( 0.95%)d 0.26( 0.25%) f99.99( 98.80%) 260. (0.00000) RY*(20) C 9 s( 7.53%)p 0.57( 4.33%)d 0.57( 4.32%) f11.13( 83.82%) 261. (0.00000) RY*(21) C 9 s( 0.10%)p88.62( 8.61%)d90.41( 8.79%) f99.99( 82.50%) 262. (0.00000) RY*(22) C 9 s( 0.01%)p 1.00( 1.13%)d 6.31( 7.13%) f81.16( 91.73%) 263. (0.00000) RY*(23) C 9 s( 0.00%)p 1.00( 0.31%)d 4.44( 1.39%) f99.99( 98.30%) 264. (0.00000) RY*(24) C 9 s( 11.44%)p 0.29( 3.27%)d 0.41( 4.64%) f 7.05( 80.66%) 265. (0.00000) RY*(25) C 9 s( 0.00%)p 1.00( 1.07%)d92.33( 98.93%) f 0.00( 0.00%) 266. (0.00088) RY*( 1) H 10 s( 95.84%)p 0.01( 1.08%)d 0.03( 3.07%) -0.0023 0.9789 0.0123 -0.0083 -0.0103 -0.0449 -0.0930 0.0006 -0.0011 -0.0410 0.0021 0.0001 -0.0499 -0.1629 267. (0.00021) RY*( 2) H 10 s( 69.54%)p 0.31( 21.35%)d 0.13( 9.11%) -0.0070 -0.0772 0.8303 0.0263 -0.0721 -0.0740 -0.4480 -0.0171 -0.0325 0.2241 0.0167 0.0224 -0.1506 -0.1319 268. (0.00016) RY*( 3) H 10 s( 0.06%)p99.99( 64.01%)d99.99( 35.94%) -0.0003 -0.0061 0.0232 -0.0001 0.0142 -0.0092 -0.0411 0.4591 0.6537 0.0126 -0.3506 -0.4854 -0.0224 -0.0136 269. (0.00009) RY*( 4) H 10 s( 0.17%)p99.99( 65.99%)d99.99( 33.84%) 270. (0.00006) RY*( 5) H 10 s( 5.07%)p 4.54( 22.99%)d14.19( 71.94%) 271. (0.00006) RY*( 6) H 10 s( 12.58%)p 3.65( 45.86%)d 3.30( 41.56%) 272. (0.00002) RY*( 7) H 10 s( 12.19%)p 5.26( 64.20%)d 1.94( 23.60%) 273. (0.00001) RY*( 8) H 10 s( 0.33%)p99.99( 86.80%)d38.87( 12.87%) 274. (0.00001) RY*( 9) H 10 s( 4.20%)p 1.68( 7.07%)d21.13( 88.73%) 275. (0.00001) RY*(10) H 10 s( 0.00%)p 1.00( 16.44%)d 5.08( 83.55%) 276. (0.00001) RY*(11) H 10 s( 0.00%)p 1.00( 19.56%)d 4.11( 80.44%) 277. (0.00001) RY*(12) H 10 s( 0.06%)p99.99( 84.61%)d99.99( 15.33%) 278. (0.00000) RY*(13) H 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 279. (0.00087) RY*( 1) H 11 s( 94.82%)p 0.02( 1.77%)d 0.04( 3.41%) 0.0025 0.9738 0.0026 0.0510 -0.0222 -0.1095 -0.0512 0.0002 -0.0001 0.0735 0.0037 0.0011 0.0945 -0.1404 280. (0.00023) RY*( 2) H 11 s( 75.68%)p 0.23( 17.33%)d 0.09( 6.99%) -0.0072 -0.0181 0.8697 -0.0957 -0.0682 0.1219 -0.3802 -0.0011 -0.0098 -0.1402 0.0008 0.0043 -0.0721 -0.2121 281. (0.00020) RY*( 3) H 11 s( 0.01%)p 1.00( 72.42%)d 0.38( 27.58%) -0.0001 -0.0005 0.0074 -0.0020 -0.0081 0.0007 -0.0069 0.1067 0.8442 0.0029 0.1259 -0.5098 -0.0042 -0.0034 282. (0.00013) RY*( 4) H 11 s( 2.06%)p34.49( 71.12%)d13.00( 26.82%) -0.0064 0.0609 0.1299 -0.1263 0.7832 0.0677 0.2778 -0.0006 0.0081 -0.4311 0.0000 -0.0058 0.2798 0.0633 283. (0.00004) RY*( 5) H 11 s( 5.88%)p 3.68( 21.64%)d12.33( 72.48%) 284. (0.00002) RY*( 6) H 11 s( 10.27%)p 8.69( 89.26%)d 0.05( 0.47%) 285. (0.00001) RY*( 7) H 11 s( 0.00%)p 1.00( 3.30%)d29.27( 96.70%) 286. (0.00002) RY*( 8) H 11 s( 2.51%)p 9.23( 23.17%)d29.60( 74.31%) 287. (0.00000) RY*( 9) H 11 s( 1.38%)p66.70( 92.06%)d 4.76( 6.56%) 288. (0.00000) RY*(10) H 11 s( 0.00%)p 1.00( 98.60%)d 0.01( 1.40%) 289. (0.00001) RY*(11) H 11 s( 0.00%)p 1.00( 25.69%)d 2.89( 74.31%) 290. (0.00000) RY*(12) H 11 s( 3.60%)p 0.28( 1.00%)d26.52( 95.40%) 291. (0.00000) RY*(13) H 11 s( 3.87%)p21.34( 82.58%)d 3.50( 13.55%) 292. (0.00182) RY*( 1) O 12 s( 0.00%)p 1.00( 94.74%)d 0.05( 5.16%) f 0.00( 0.11%) 0.0000 0.0000 0.0009 0.0000 0.0002 -0.0102 0.0003 0.0001 -0.0059 0.0000 -0.0167 0.9731 -0.0103 -0.0015 -0.0002 0.1969 0.1049 0.0206 -0.0367 -0.0020 -0.0012 0.0036 0.0016 -0.0182 0.0010 0.0001 0.0267 0.0027 -0.0004 -0.0001 293. (0.00120) RY*( 2) O 12 s( 13.92%)p 5.43( 75.63%)d 0.74( 10.26%) f 0.01( 0.19%) 0.0000 -0.0039 0.3730 0.0070 0.0017 -0.1271 -0.0017 -0.0070 -0.8600 -0.0213 0.0000 -0.0069 -0.0002 -0.2867 -0.0963 -0.0021 -0.0017 -0.0022 -0.0013 -0.0900 -0.0198 -0.0283 0.0431 -0.0001 0.0017 -0.0127 -0.0008 0.0002 -0.0365 -0.0189 294. (0.00017) RY*( 3) O 12 s( 38.57%)p 1.24( 47.88%)d 0.28( 10.73%) f 0.07( 2.82%) 0.0000 0.0011 0.5868 -0.2035 0.0050 -0.4714 0.3163 0.0013 0.3640 -0.1551 0.0000 -0.0035 0.0026 -0.1991 0.0668 0.0014 -0.0006 -0.0022 0.0006 0.2396 -0.0707 0.0273 -0.0071 -0.0004 -0.0098 -0.0163 -0.0014 0.0021 -0.1379 0.0938 295. (0.00007) RY*( 4) O 12 s( 0.45%)p56.05( 25.42%)d99.99( 72.08%) f 4.52( 2.05%) 296. (0.00004) RY*( 5) O 12 s( 3.75%)p10.46( 39.25%)d12.73( 47.77%) f 2.46( 9.23%) 297. (0.00004) RY*( 6) O 12 s( 0.00%)p 1.00( 0.64%)d99.99( 92.20%) f11.19( 7.16%) 298. (0.00003) RY*( 7) O 12 s( 0.28%)p52.78( 14.74%)d99.99( 80.56%) f15.85( 4.43%) 299. (0.00000) RY*( 8) O 12 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.35%) f 0.00( 0.02%) 300. (0.00000) RY*( 9) O 12 s( 92.44%)p 0.01( 0.69%)d 0.07( 6.70%) f 0.00( 0.17%) 301. (0.00000) RY*(10) O 12 s( 1.91%)p 1.91( 3.66%)d49.28( 94.11%) f 0.17( 0.32%) 302. (0.00000) RY*(11) O 12 s( 0.00%)p 1.00( 3.64%)d26.41( 96.16%) f 0.05( 0.20%) 303. (0.00000) RY*(12) O 12 s( 0.00%)p 1.00( 1.26%)d78.41( 98.63%) f 0.09( 0.12%) 304. (0.00000) RY*(13) O 12 s( 2.74%)p34.72( 95.08%)d 0.69( 1.88%) f 0.11( 0.30%) 305. (0.00000) RY*(14) O 12 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) f 0.00( 0.00%) 306. (0.00000) RY*(15) O 12 s( 30.31%)p 0.50( 15.18%)d 1.70( 51.49%) f 0.10( 3.02%) 307. (0.00000) RY*(16) O 12 s( 1.48%)p 0.15( 0.22%)d66.26( 98.24%) f 0.04( 0.05%) 308. (0.00000) RY*(17) O 12 s( 5.69%)p13.29( 75.61%)d 3.26( 18.53%) f 0.03( 0.17%) 309. (0.00000) RY*(18) O 12 s( 0.19%)p 8.77( 1.65%)d99.99( 98.09%) f 0.38( 0.07%) 310. (0.00000) RY*(19) O 12 s( 0.00%)p 1.00( 0.04%)d 0.39( 0.02%) f99.99( 99.94%) 311. (0.00000) RY*(20) O 12 s( 0.02%)p61.58( 0.98%)d86.32( 1.37%) f99.99( 97.63%) 312. (0.00000) RY*(21) O 12 s( 0.03%)p 1.29( 0.04%)d 9.29( 0.30%) f99.99( 99.62%) 313. (0.00000) RY*(22) O 12 s( 0.00%)p 1.00( 0.12%)d15.04( 1.82%) f99.99( 98.06%) 314. (0.00000) RY*(23) O 12 s( 0.00%)p 1.00( 0.02%)d99.99( 5.60%) f99.99( 94.38%) 315. (0.00000) RY*(24) O 12 s( 7.96%)p 0.42( 3.37%)d 0.73( 5.78%) f10.42( 82.90%) 316. (0.00000) RY*(25) O 12 s( 0.29%)p 2.92( 0.84%)d 6.39( 1.84%) f99.99( 97.02%) 317. (0.00225) RY*( 1) H 13 s( 0.00%)p 1.00( 99.31%)d 0.01( 0.69%) 0.0000 -0.0001 0.0004 -0.0108 0.0011 -0.0052 0.0005 0.9928 -0.0856 0.0001 -0.0788 0.0264 0.0011 -0.0012 318. (0.00133) RY*( 2) H 13 s( 19.82%)p 4.00( 79.30%)d 0.04( 0.87%) -0.0038 -0.2121 0.3915 -0.6813 0.0392 0.5719 0.0164 -0.0046 0.0004 -0.0520 0.0013 -0.0003 0.0568 -0.0528 319. (0.00078) RY*( 3) H 13 s( 91.32%)p 0.08( 7.40%)d 0.01( 1.28%) 0.0000 0.9309 0.2158 0.0160 -0.0925 0.2295 -0.1118 0.0015 -0.0012 0.1019 0.0017 0.0012 0.0153 -0.0466 320. (0.00032) RY*( 4) H 13 s( 74.38%)p 0.24( 17.63%)d 0.11( 7.99%) -0.0041 -0.1772 0.8440 0.3200 -0.0427 -0.2558 -0.0818 0.0018 -0.0008 0.2071 0.0030 0.0009 0.1918 0.0151 321. (0.00005) RY*( 5) H 13 s( 1.96%)p42.92( 84.26%)d 7.02( 13.77%) 322. (0.00000) RY*( 6) H 13 s( 2.85%)p34.05( 97.12%)d 0.01( 0.03%) 323. (0.00000) RY*( 7) H 13 s( 2.37%)p38.19( 90.38%)d 3.07( 7.26%) 324. (0.00001) RY*( 8) H 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 325. (0.00001) RY*( 9) H 13 s( 3.67%)p 4.31( 15.79%)d21.97( 80.54%) 326. (0.00001) RY*(10) H 13 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 327. (0.00001) RY*(11) H 13 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 328. (0.00001) RY*(12) H 13 s( 3.50%)p 2.10( 7.38%)d25.43( 89.12%) 329. (0.00001) RY*(13) H 13 s( 0.25%)p 2.47( 0.61%)d99.99( 99.14%) 330. (0.00107) RY*( 1) H 14 s( 94.70%)p 0.03( 2.69%)d 0.03( 2.61%) 0.0025 0.9732 0.0026 0.0783 -0.0694 0.0845 0.0937 0.0010 -0.0001 -0.1077 0.0018 -0.0003 -0.0027 -0.1204 331. (0.00026) RY*( 2) H 14 s( 0.00%)p 1.00( 77.33%)d 0.29( 22.67%) 0.0000 0.0001 0.0042 0.0012 0.0086 0.0001 0.0050 -0.1578 -0.8650 0.0056 -0.2504 -0.4049 0.0009 -0.0078 332. (0.00022) RY*( 3) H 14 s( 67.13%)p 0.39( 26.02%)d 0.10( 6.84%) -0.0059 -0.0412 0.8183 -0.1188 -0.0339 -0.0699 0.4900 -0.0006 0.0055 0.1687 0.0037 0.0054 -0.0613 -0.1901 333. (0.00012) RY*( 4) H 14 s( 9.26%)p 7.31( 67.70%)d 2.49( 23.04%) -0.0099 0.1282 0.2758 -0.0753 0.6840 -0.0680 -0.4459 -0.0008 0.0055 0.2092 0.0051 0.0008 0.4319 0.0075 334. (0.00005) RY*( 5) H 14 s( 6.77%)p 2.29( 15.50%)d11.49( 77.73%) 335. (0.00003) RY*( 6) H 14 s( 8.48%)p 8.89( 75.43%)d 1.90( 16.08%) 336. (0.00001) RY*( 7) H 14 s( 0.00%)p 1.00( 12.41%)d 7.06( 87.59%) 337. (0.00001) RY*( 8) H 14 s( 6.12%)p14.97( 91.55%)d 0.38( 2.33%) 338. (0.00000) RY*( 9) H 14 s( 4.99%)p 0.19( 0.97%)d18.86( 94.04%) 339. (0.00000) RY*(10) H 14 s( 2.41%)p39.03( 93.88%)d 1.55( 3.72%) 340. (0.00001) RY*(11) H 14 s( 0.00%)p 1.00( 15.16%)d 5.60( 84.84%) 341. (0.00000) RY*(12) H 14 s( 0.00%)p 1.00( 95.10%)d 0.05( 4.90%) 342. (0.00001) RY*(13) H 14 s( 0.21%)p99.99( 26.20%)d99.99( 73.59%) 343. (0.00077) RY*( 1) H 15 s( 92.27%)p 0.02( 1.56%)d 0.07( 6.18%) -0.0002 0.9604 0.0148 -0.0359 -0.0175 0.0809 0.0862 0.0005 0.0028 0.0613 0.0036 0.0033 0.0158 -0.2403 344. (0.00023) RY*( 2) H 15 s( 70.57%)p 0.29( 20.60%)d 0.13( 8.83%) -0.0073 -0.0661 0.8374 0.0720 -0.0736 -0.0723 0.4352 -0.0090 -0.0263 -0.1139 0.0066 -0.0158 -0.2404 -0.1314 345. (0.00020) RY*( 3) H 15 s( 0.08%)p99.99( 69.18%)d99.99( 30.73%) -0.0002 -0.0045 0.0285 -0.0012 -0.0011 -0.0055 0.0119 0.3077 0.7726 -0.0058 -0.1844 0.5227 -0.0079 -0.0018 346. (0.00010) RY*( 4) H 15 s( 2.18%)p33.32( 72.51%)d11.63( 25.31%) -0.0016 0.0494 0.1390 -0.0957 -0.7816 -0.1065 -0.3060 0.0017 -0.0032 -0.3888 -0.0009 0.0009 0.3148 0.0532 347. (0.00005) RY*( 5) H 15 s( 2.92%)p10.84( 31.71%)d22.35( 65.37%) 348. (0.00003) RY*( 6) H 15 s( 17.21%)p 3.25( 56.00%)d 1.56( 26.78%) 349. (0.00001) RY*( 7) H 15 s( 4.03%)p 6.78( 27.32%)d17.04( 68.65%) 350. (0.00000) RY*( 8) H 15 s( 6.02%)p15.00( 90.32%)d 0.61( 3.66%) 351. (0.00001) RY*( 9) H 15 s( 4.44%)p 0.73( 3.26%)d20.77( 92.30%) 352. (0.00001) RY*(10) H 15 s( 0.00%)p 1.00( 4.84%)d19.64( 95.15%) 353. (0.00000) RY*(11) H 15 s( 0.00%)p 1.00( 25.92%)d 2.86( 74.08%) 354. (0.00000) RY*(12) H 15 s( 0.33%)p99.99( 96.73%)d 8.83( 2.94%) 355. (0.00000) RY*(13) H 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 356. (0.00182) RY*( 1) H 16 s( 97.15%)p 0.03( 2.60%)d 0.00( 0.25%) -0.0042 0.9856 0.0063 0.0728 -0.0034 0.1387 -0.0379 -0.0001 -0.0040 -0.0189 -0.0047 0.0015 0.0015 -0.0465 357. (0.00074) RY*( 2) H 16 s( 0.01%)p99.99( 89.36%)d99.99( 10.63%) 0.0000 0.0017 0.0112 -0.0058 -0.0001 -0.0039 0.0042 -0.9450 0.0217 -0.0059 0.0441 -0.3230 -0.0016 0.0013 358. (0.00030) RY*( 3) H 16 s( 53.60%)p 0.65( 34.81%)d 0.22( 11.59%) 0.0008 -0.0619 0.7295 0.5630 -0.1152 0.1107 0.0736 0.0006 -0.0137 0.2939 -0.0074 0.0049 -0.0046 -0.1715 359. (0.00021) RY*( 4) H 16 s( 41.07%)p 1.01( 41.44%)d 0.43( 17.49%) -0.0011 0.0458 0.6392 -0.6172 0.1511 -0.0802 0.0578 0.0136 0.0256 -0.3494 0.0209 0.0048 0.2209 -0.0599 360. (0.00006) RY*( 5) H 16 s( 0.08%)p99.99( 90.38%)d99.99( 9.54%) 361. (0.00003) RY*( 6) H 16 s( 4.68%)p 7.36( 34.45%)d13.01( 60.87%) 362. (0.00002) RY*( 7) H 16 s( 0.50%)p60.79( 30.47%)d99.99( 69.02%) 363. (0.00002) RY*( 8) H 16 s( 2.02%)p32.43( 65.39%)d16.16( 32.59%) 364. (0.00002) RY*( 9) H 16 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 365. (0.00000) RY*(10) H 16 s( 0.60%)p99.99( 63.21%)d59.88( 36.19%) 366. (0.00000) RY*(11) H 16 s( 0.03%)p99.99( 11.06%)d99.99( 88.91%) 367. (0.00001) RY*(12) H 16 s( 0.07%)p99.99( 98.39%)d21.26( 1.54%) 368. (0.00000) RY*(13) H 16 s( 0.21%)p99.99( 37.88%)d99.99( 61.90%) 369. (0.00182) RY*( 1) O 17 s( 2.37%)p40.03( 94.85%)d 1.17( 2.78%) f 0.00( 0.00%) 0.0000 0.0029 0.1537 -0.0069 -0.0113 0.9536 -0.0540 0.0038 0.1779 -0.0523 0.0006 -0.0419 0.0005 -0.0578 -0.1371 0.0018 0.0006 -0.0090 0.0085 -0.0145 0.0478 0.0544 0.0051 0.0012 0.0009 0.0010 0.0017 -0.0008 0.0033 0.0011 370. (0.00149) RY*( 2) O 17 s( 0.01%)p99.99( 89.50%)d99.99( 10.00%) f35.39( 0.48%) 0.0000 -0.0002 0.0105 -0.0052 -0.0003 0.0384 -0.0006 -0.0008 0.0205 -0.0073 -0.0102 0.9442 -0.0372 0.0028 -0.0069 -0.1220 0.0498 0.2026 -0.2033 -0.0139 0.0054 -0.0023 0.0029 -0.0357 0.0001 0.0001 -0.0419 -0.0425 -0.0001 -0.0033 371. (0.00022) RY*( 3) O 17 s( 17.61%)p 3.37( 59.42%)d 1.23( 21.61%) f 0.08( 1.36%) 0.0000 0.0235 0.4183 -0.0227 -0.0127 -0.2106 0.0522 0.0504 0.7322 -0.0909 0.0000 -0.0044 0.0054 0.1923 0.0255 0.0276 -0.0078 -0.0004 0.0003 0.2639 0.1091 0.3088 0.0253 0.0000 -0.0224 0.0390 -0.0016 0.0048 -0.0847 0.0666 372. (0.00018) RY*( 4) O 17 s( 22.10%)p 0.32( 7.03%)d 3.13( 69.19%) f 0.08( 1.69%) 0.0000 -0.0142 0.4658 0.0616 -0.0312 -0.0308 -0.0453 -0.0391 -0.2518 0.0333 0.0012 -0.0049 0.0148 0.5587 -0.1151 -0.0162 0.0060 -0.0209 0.0096 -0.5871 0.1157 0.0860 -0.0151 0.0007 -0.0377 -0.0300 0.0030 -0.0004 -0.1002 -0.0671 373. (0.00010) RY*( 5) O 17 s( 43.92%)p 0.21( 9.38%)d 1.04( 45.60%) f 0.03( 1.11%) 0.0000 -0.0053 0.6494 0.1319 0.0269 -0.0493 0.0079 -0.0008 -0.2970 -0.0297 0.0019 0.0333 -0.0195 -0.5842 0.2671 0.1772 -0.0541 -0.0209 -0.0171 0.0478 0.0242 0.0667 -0.0313 0.0034 0.0706 -0.0410 -0.0067 0.0264 -0.0022 0.0603 374. (0.00007) RY*( 6) O 17 s( 0.88%)p 7.75( 6.80%)d99.99( 88.54%) f 4.30( 3.78%) 375. (0.00008) RY*( 7) O 17 s( 26.10%)p 0.85( 22.24%)d 1.74( 45.43%) f 0.24( 6.23%) 376. (0.00003) RY*( 8) O 17 s( 4.50%)p 3.40( 15.29%)d16.90( 76.14%) f 0.90( 4.06%) 377. (0.00000) RY*( 9) O 17 s( 73.69%)p 0.12( 8.67%)d 0.24( 17.44%) f 0.00( 0.20%) 378. (0.00000) RY*(10) O 17 s( 0.78%)p 3.83( 2.98%)d99.99( 96.22%) f 0.02( 0.02%) 379. (0.00001) RY*(11) O 17 s( 2.13%)p37.87( 80.81%)d 7.96( 16.99%) f 0.03( 0.06%) 380. (0.00000) RY*(12) O 17 s( 0.01%)p30.68( 0.34%)d99.99( 99.38%) f25.08( 0.27%) 381. (0.00000) RY*(13) O 17 s( 0.12%)p39.30( 4.58%)d99.99( 95.30%) f 0.06( 0.01%) 382. (0.00000) RY*(14) O 17 s( 0.02%)p99.99( 3.86%)d99.99( 96.12%) f 0.14( 0.00%) 383. (0.00000) RY*(15) O 17 s( 0.14%)p99.99( 96.94%)d20.92( 2.88%) f 0.30( 0.04%) 384. (0.00000) RY*(16) O 17 s( 1.46%)p 0.62( 0.90%)d66.66( 97.62%) f 0.01( 0.01%) 385. (0.00000) RY*(17) O 17 s( 0.29%)p99.99( 95.07%)d15.50( 4.45%) f 0.65( 0.19%) 386. (0.00000) RY*(18) O 17 s( 0.91%)p 0.48( 0.44%)d99.99( 98.65%) f 0.01( 0.01%) 387. (0.00000) RY*(19) O 17 s( 0.01%)p 1.00( 0.14%)d 0.25( 0.03%) f99.99( 99.82%) 388. (0.00000) RY*(20) O 17 s( 0.02%)p 5.08( 0.08%)d58.61( 0.88%) f99.99( 99.03%) 389. (0.00000) RY*(21) O 17 s( 0.63%)p 0.19( 0.12%)d 4.17( 2.61%) f99.99( 96.65%) 390. (0.00000) RY*(22) O 17 s( 0.00%)p 1.00( 0.17%)d 0.15( 0.03%) f99.99( 99.80%) 391. (0.00000) RY*(23) O 17 s( 0.01%)p 2.13( 0.02%)d99.99( 4.29%) f99.99( 95.68%) 392. (0.00000) RY*(24) O 17 s( 1.44%)p 0.14( 0.20%)d 1.15( 1.66%) f67.23( 96.70%) 393. (0.00000) RY*(25) O 17 s( 0.96%)p 1.51( 1.45%)d 5.06( 4.85%) f96.72( 92.74%) 394. (0.00072) RY*( 1) H 18 s( 92.64%)p 0.06( 5.31%)d 0.02( 2.05%) -0.0040 0.9625 0.0011 -0.0660 -0.0222 -0.1082 0.0424 0.0760 0.1703 -0.0532 0.1064 -0.0606 -0.0503 0.0122 395. (0.00032) RY*( 2) H 18 s( 8.63%)p 9.44( 81.43%)d 1.15( 9.95%) -0.0026 0.0714 0.2849 -0.0581 0.8351 -0.0309 -0.3265 -0.0197 -0.0743 0.0371 -0.1956 -0.0498 0.2206 0.0933 396. (0.00014) RY*( 3) H 18 s( 73.93%)p 0.25( 18.26%)d 0.11( 7.80%) -0.0078 -0.0523 0.8582 0.0837 -0.3026 -0.2627 0.0635 0.0966 -0.0409 -0.0204 0.0414 -0.1783 0.0410 0.2060 397. (0.00013) RY*( 4) H 18 s( 3.65%)p 7.71( 28.13%)d18.71( 68.23%) -0.0039 -0.0078 0.1907 0.2190 0.1497 0.0781 0.2904 0.1816 0.2957 0.1179 -0.4955 0.0188 -0.4550 -0.4641 398. (0.00007) RY*( 5) H 18 s( 5.98%)p 4.19( 25.09%)d11.52( 68.93%) 399. (0.00004) RY*( 6) H 18 s( 2.60%)p28.35( 73.56%)d 9.19( 23.84%) 400. (0.00000) RY*( 7) H 18 s( 3.21%)p28.39( 91.22%)d 1.73( 5.56%) 401. (0.00001) RY*( 8) H 18 s( 1.33%)p56.17( 74.97%)d17.75( 23.70%) 402. (0.00000) RY*( 9) H 18 s( 0.25%)p39.01( 9.58%)d99.99( 90.18%) 403. (0.00000) RY*(10) H 18 s( 0.06%)p99.99( 77.66%)d99.99( 22.28%) 404. (0.00000) RY*(11) H 18 s( 3.18%)p 0.96( 3.06%)d29.49( 93.76%) 405. (0.00000) RY*(12) H 18 s( 4.40%)p19.30( 85.00%)d 2.41( 10.60%) 406. (0.00000) RY*(13) H 18 s( 0.22%)p99.99( 26.68%)d99.99( 73.10%) 407. (0.00089) RY*( 1) H 19 s( 94.22%)p 0.03( 2.54%)d 0.03( 3.24%) 0.0026 0.9706 -0.0049 0.0180 -0.0684 -0.1198 -0.0703 -0.0232 -0.0248 -0.0707 -0.0174 0.0416 -0.1589 -0.0109 408. (0.00023) RY*( 2) H 19 s( 38.49%)p 1.56( 60.01%)d 0.04( 1.50%) 0.0006 0.0256 0.6199 -0.0945 0.5256 0.1610 -0.5235 0.0698 -0.1003 -0.0014 -0.0426 0.0077 0.0309 -0.1105 409. (0.00013) RY*( 3) H 19 s( 0.50%)p35.21( 17.49%)d99.99( 82.01%) -0.0010 -0.0003 0.0705 0.0396 -0.0735 -0.0980 0.0914 0.3630 0.1351 0.1671 -0.7782 -0.3706 -0.0800 -0.2069 410. (0.00010) RY*( 4) H 19 s( 32.42%)p 1.20( 39.05%)d 0.88( 28.53%) 411. (0.00007) RY*( 5) H 19 s( 20.31%)p 1.18( 23.87%)d 2.75( 55.82%) 412. (0.00003) RY*( 6) H 19 s( 0.17%)p99.99( 96.53%)d19.35( 3.30%) 413. (0.00002) RY*( 7) H 19 s( 1.01%)p81.16( 81.97%)d16.85( 17.02%) 414. (0.00000) RY*( 8) H 19 s( 4.66%)p19.27( 89.88%)d 1.17( 5.45%) 415. (0.00000) RY*( 9) H 19 s( 2.67%)p 1.46( 3.90%)d34.97( 93.43%) 416. (0.00000) RY*(10) H 19 s( 3.46%)p22.42( 77.48%)d 5.52( 19.07%) 417. (0.00001) RY*(11) H 19 s( 0.07%)p99.99( 14.92%)d99.99( 85.01%) 418. (0.00000) RY*(12) H 19 s( 0.26%)p99.99( 81.92%)d68.19( 17.82%) 419. (0.00000) RY*(13) H 19 s( 1.86%)p 5.58( 10.36%)d47.29( 87.78%) 420. (0.00061) RY*( 1) H 20 s( 68.73%)p 0.38( 26.22%)d 0.07( 5.06%) 0.0037 0.8275 0.0506 -0.0344 0.4043 0.1016 -0.2665 0.0729 0.1042 -0.0078 0.1939 -0.0752 0.0832 -0.0187 421. (0.00024) RY*( 2) H 20 s( 43.10%)p 1.02( 44.05%)d 0.30( 12.84%) -0.0049 -0.4242 0.5010 -0.1085 0.5963 -0.1618 -0.2062 -0.0646 0.0187 -0.0037 0.1312 -0.0486 0.2431 0.2231 422. (0.00013) RY*( 3) H 20 s( 28.03%)p 1.28( 35.93%)d 1.29( 36.04%) -0.0036 0.2099 0.4861 0.0275 -0.5074 -0.1131 -0.2627 -0.0974 0.0991 0.0468 -0.4344 -0.2038 0.2428 0.2627 423. (0.00012) RY*( 4) H 20 s( 42.35%)p 0.60( 25.47%)d 0.76( 32.18%) -0.0078 0.1755 0.6266 0.2093 -0.0773 -0.0038 0.3899 -0.2016 -0.1108 -0.0970 0.2303 0.3308 -0.3680 -0.1208 424. (0.00006) RY*( 5) H 20 s( 1.54%)p23.26( 35.87%)d40.57( 62.58%) 425. (0.00002) RY*( 6) H 20 s( 2.24%)p40.64( 91.04%)d 3.00( 6.72%) 426. (0.00000) RY*( 7) H 20 s( 5.08%)p18.51( 93.97%)d 0.19( 0.95%) 427. (0.00000) RY*( 8) H 20 s( 2.84%)p33.26( 94.32%)d 1.00( 2.85%) 428. (0.00000) RY*( 9) H 20 s( 0.46%)p 4.60( 2.11%)d99.99( 97.43%) 429. (0.00000) RY*(10) H 20 s( 0.53%)p99.99( 81.19%)d34.20( 18.27%) 430. (0.00001) RY*(11) H 20 s( 0.89%)p12.84( 11.46%)d98.24( 87.65%) 431. (0.00000) RY*(12) H 20 s( 1.09%)p42.06( 45.96%)d48.44( 52.94%) 432. (0.00001) RY*(13) H 20 s( 3.20%)p 3.85( 12.34%)d26.36( 84.45%) 433. (0.05932) BD*( 1) C 1 - C 2 ( 48.38%) 0.6955* C 1 s( 27.54%)p 2.63( 72.39%)d 0.00( 0.06%) f 0.00( 0.01%) -0.0002 -0.5248 0.0060 0.0015 -0.7592 -0.0004 0.0077 0.3830 -0.0017 -0.0006 0.0267 0.0016 0.0013 0.0156 -0.0008 0.0004 -0.0005 -0.0002 0.0003 -0.0144 -0.0018 0.0091 -0.0060 -0.0023 -0.0002 -0.0046 -0.0011 0.0010 -0.0026 0.0061 ( 51.62%) -0.7185* C 2 s( 34.28%)p 1.92( 65.67%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0003 -0.5850 -0.0226 -0.0045 0.7292 0.0071 -0.0087 -0.3526 -0.0179 0.0077 -0.0095 -0.0003 -0.0001 0.0170 -0.0013 0.0004 -0.0002 -0.0004 -0.0004 -0.0050 0.0037 0.0018 -0.0111 0.0003 -0.0024 0.0038 -0.0002 0.0006 0.0003 -0.0071 434. (0.00498) BD*( 1) C 1 - H 18 ( 39.59%) 0.6292* C 1 s( 24.06%)p 3.15( 75.88%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0002 -0.4905 -0.0009 -0.0002 0.0454 -0.0117 0.0001 -0.6237 0.0002 0.0004 0.6063 -0.0028 0.0011 -0.0020 -0.0025 0.0017 0.0024 0.0182 -0.0028 0.0107 0.0009 -0.0046 0.0017 -0.0032 0.0014 -0.0045 0.0004 0.0006 -0.0025 0.0039 ( 60.41%) -0.7773* H 18 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 0.0008 -0.0003 -0.0015 -0.0046 0.0187 -0.0016 -0.0170 -0.0020 0.0013 -0.0017 0.0106 0.0055 -0.0024 435. (0.00296) BD*( 1) C 1 - H 19 ( 38.34%) 0.6192* C 1 s( 24.70%)p 3.05( 75.25%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 -0.4970 0.0005 -0.0003 0.6369 -0.0016 0.0040 0.5722 0.0068 0.0010 0.1389 0.0009 0.0009 -0.0179 0.0014 -0.0038 0.0008 -0.0037 0.0012 0.0001 -0.0014 0.0085 -0.0036 -0.0028 0.0009 -0.0058 -0.0008 0.0009 -0.0013 0.0052 ( 61.66%) -0.7852* H 19 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0004 -0.0004 -0.0195 0.0010 -0.0163 -0.0037 -0.0039 -0.0004 -0.0115 -0.0027 -0.0024 -0.0021 0.0056 436. (0.00501) BD*( 1) C 1 - H 20 ( 39.14%) 0.6256* C 1 s( 23.66%)p 3.22( 76.29%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0002 -0.4864 -0.0031 -0.0010 0.1224 -0.0115 -0.0015 -0.3688 -0.0002 -0.0007 -0.7821 0.0007 -0.0020 0.0004 -0.0014 0.0008 -0.0033 -0.0142 0.0011 0.0044 0.0014 -0.0158 0.0025 -0.0011 0.0013 -0.0051 -0.0021 0.0015 -0.0023 0.0045 ( 60.86%) -0.7801* H 20 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0004 -0.0004 -0.0033 -0.0027 0.0118 -0.0010 0.0223 0.0024 0.0015 0.0038 -0.0087 0.0017 -0.0085 437. (0.07758) BD*( 1) C 2 - N 3 ( 62.86%) 0.7928* C 2 s( 31.56%)p 2.17( 68.40%)d 0.00( 0.04%) f 0.00( 0.00%) 0.0001 0.5617 -0.0011 -0.0066 0.6783 -0.0116 -0.0063 0.4724 -0.0150 -0.0076 -0.0153 0.0011 0.0001 0.0148 -0.0080 -0.0004 0.0000 -0.0002 0.0005 0.0014 -0.0044 -0.0048 0.0094 0.0000 -0.0011 -0.0016 0.0000 -0.0003 -0.0007 0.0018 ( 37.14%) -0.6095* N 3 s( 36.61%)p 1.73( 63.23%)d 0.00( 0.14%) f 0.00( 0.02%) -0.0001 0.6050 -0.0040 0.0006 -0.6090 0.0074 0.0029 -0.5110 0.0027 0.0017 0.0155 0.0002 0.0000 0.0317 0.0021 -0.0016 0.0001 -0.0011 -0.0001 0.0007 0.0012 -0.0199 -0.0012 -0.0005 0.0101 0.0070 0.0000 0.0005 0.0039 -0.0085 438. (0.01325) BD*( 1) C 2 - O 17 ( 64.26%) 0.8016* C 2 s( 34.12%)p 1.93( 65.83%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0001 0.5835 -0.0271 -0.0013 0.0786 0.0042 -0.0003 -0.8060 0.0461 -0.0018 -0.0199 -0.0011 -0.0007 -0.0032 0.0031 -0.0001 0.0001 0.0009 0.0005 -0.0128 0.0092 -0.0062 0.0100 0.0002 -0.0011 0.0051 -0.0003 -0.0001 -0.0010 0.0074 ( 35.74%) -0.5978* O 17 s( 40.73%)p 1.44( 58.66%)d 0.01( 0.59%) f 0.00( 0.03%) 0.0000 0.6382 -0.0034 0.0001 -0.0519 0.0005 -0.0009 0.7627 -0.0282 -0.0048 -0.0366 0.0006 0.0001 -0.0087 -0.0004 0.0002 0.0000 -0.0031 -0.0001 -0.0670 -0.0034 -0.0358 -0.0026 0.0004 0.0007 -0.0092 0.0006 0.0001 0.0030 -0.0134 439. (0.25981) BD*( 2) C 2 - O 17 ( 70.49%) 0.8396* C 2 s( 0.02%)p99.99( 99.79%)d 8.32( 0.18%) f 0.58( 0.01%) 0.0000 0.0146 -0.0007 -0.0003 0.0189 0.0010 0.0007 -0.0121 0.0025 0.0006 0.9981 0.0270 0.0222 -0.0007 -0.0005 0.0057 0.0010 -0.0411 -0.0081 0.0002 -0.0003 0.0004 0.0003 -0.0093 -0.0007 -0.0004 0.0046 0.0041 0.0004 0.0003 ( 29.51%) -0.5432* O 17 s( 0.03%)p99.99( 99.56%)d11.70( 0.39%) f 0.49( 0.02%) 0.0000 0.0183 0.0003 -0.0001 0.0119 0.0000 0.0001 0.0333 -0.0009 -0.0003 0.9972 -0.0039 -0.0003 0.0005 0.0000 -0.0035 -0.0002 0.0624 -0.0002 -0.0027 -0.0001 -0.0023 0.0000 -0.0065 0.0001 -0.0006 -0.0109 -0.0016 -0.0001 -0.0005 440. (0.03044) BD*( 1) N 3 - C 4 ( 38.60%) 0.6213* N 3 s( 37.03%)p 1.70( 62.87%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0001 -0.6085 0.0027 -0.0021 -0.7684 0.0064 0.0029 0.1951 0.0023 -0.0008 -0.0070 0.0001 0.0001 0.0110 0.0024 -0.0010 0.0000 0.0004 0.0000 -0.0185 -0.0045 0.0195 0.0019 0.0002 0.0097 -0.0017 0.0000 0.0001 -0.0068 0.0047 ( 61.40%) -0.7836* C 4 s( 28.01%)p 2.57( 71.96%)d 0.00( 0.03%) f 0.00( 0.00%) 0.0001 -0.5288 0.0215 0.0023 0.8334 -0.0159 -0.0081 -0.1569 0.0096 0.0012 0.0076 -0.0007 0.0000 -0.0058 0.0050 0.0003 -0.0003 0.0000 0.0001 0.0085 -0.0114 -0.0005 0.0069 -0.0001 -0.0041 0.0014 0.0001 0.0000 0.0002 0.0003 441. (0.01426) BD*( 1) N 3 - H 16 ( 30.21%) 0.5496* N 3 s( 26.21%)p 2.81( 73.68%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0004 -0.5119 -0.0021 0.0030 0.1932 -0.0046 -0.0012 -0.8362 0.0115 0.0035 0.0015 -0.0007 0.0000 0.0117 0.0016 0.0004 -0.0002 -0.0003 0.0001 0.0205 0.0053 0.0208 -0.0006 0.0000 -0.0018 0.0095 -0.0003 -0.0001 -0.0012 0.0020 ( 69.79%) -0.8354* H 16 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) -0.9999 -0.0044 -0.0015 -0.0007 -0.0037 0.0057 0.0136 0.0000 -0.0001 0.0008 0.0000 0.0000 0.0014 0.0016 442. (0.02005) BD*( 1) C 4 - C 5 ( 49.22%) 0.7016* C 4 s( 35.23%)p 1.84( 64.72%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 -0.5935 -0.0034 -0.0009 -0.4959 -0.0132 0.0048 -0.6332 0.0071 0.0020 -0.0065 0.0000 -0.0001 -0.0049 -0.0157 -0.0001 -0.0002 0.0000 -0.0002 -0.0024 0.0019 0.0017 0.0089 0.0002 0.0057 0.0087 0.0000 -0.0002 0.0042 -0.0015 ( 50.78%) -0.7126* C 5 s( 35.84%)p 1.79( 64.06%)d 0.00( 0.08%) f 0.00( 0.02%) -0.0001 -0.5987 -0.0023 -0.0053 0.5333 -0.0213 -0.0048 0.5963 0.0040 -0.0019 0.0076 -0.0002 0.0000 -0.0162 -0.0132 -0.0002 -0.0002 -0.0003 -0.0002 0.0111 0.0014 0.0131 0.0088 -0.0002 -0.0067 -0.0083 0.0000 0.0002 -0.0049 0.0055 443. (0.40411) BD*( 2) C 4 - C 5 ( 50.15%) 0.7082* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0006 0.0005 0.0002 -0.0094 -0.0008 -0.0001 -0.0034 -0.0003 -0.0001 0.9996 0.0131 0.0132 -0.0001 -0.0001 0.0068 0.0105 0.0023 0.0071 0.0001 0.0000 0.0002 0.0002 -0.0142 0.0003 0.0001 -0.0007 -0.0018 0.0000 0.0000 ( 49.85%) -0.7060* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0001 0.0001 0.0000 -0.0092 0.0000 -0.0001 -0.0043 -0.0002 0.0000 0.9996 0.0074 0.0116 0.0002 0.0001 -0.0026 -0.0018 -0.0120 -0.0090 -0.0001 0.0000 -0.0002 -0.0001 -0.0153 0.0004 0.0002 0.0016 -0.0006 0.0000 0.0000 444. (0.02304) BD*( 1) C 4 - C 9 ( 48.59%) 0.6971* C 4 s( 36.74%)p 1.72( 63.21%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 -0.6061 -0.0092 -0.0002 -0.2417 -0.0095 0.0027 0.7574 -0.0033 -0.0028 0.0007 -0.0003 0.0000 0.0069 0.0102 0.0001 0.0001 0.0000 0.0000 -0.0018 0.0097 -0.0032 0.0077 0.0000 0.0038 -0.0106 -0.0001 0.0001 0.0043 -0.0028 ( 51.41%) -0.7170* C 9 s( 34.47%)p 1.90( 65.42%)d 0.00( 0.10%) f 0.00( 0.02%) -0.0001 -0.5871 -0.0023 -0.0043 0.3203 -0.0173 -0.0029 -0.7425 0.0014 0.0026 -0.0006 -0.0002 0.0000 0.0074 0.0097 0.0000 0.0000 -0.0002 0.0000 0.0223 0.0077 0.0139 0.0077 0.0000 -0.0038 0.0101 0.0001 -0.0001 -0.0073 0.0005 445. (0.01109) BD*( 1) C 5 - C 6 ( 50.06%) 0.7076* C 5 s( 36.44%)p 1.74( 63.46%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 0.6034 -0.0192 0.0015 0.7894 -0.0225 -0.0059 -0.1014 -0.0238 0.0028 0.0067 -0.0003 0.0000 -0.0175 -0.0029 0.0002 0.0002 -0.0001 0.0000 0.0051 0.0138 -0.0147 -0.0061 -0.0002 -0.0103 0.0015 0.0002 0.0000 0.0080 -0.0010 ( 49.94%) -0.7067* C 6 s( 36.73%)p 1.72( 63.18%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0001 0.6058 -0.0184 0.0019 -0.7804 0.0148 0.0058 0.1475 -0.0270 0.0011 -0.0072 0.0000 0.0001 0.0021 -0.0047 0.0004 0.0002 0.0001 0.0000 0.0183 0.0100 -0.0162 -0.0062 0.0002 0.0099 -0.0017 -0.0002 0.0000 -0.0052 0.0045 446. (0.01375) BD*( 1) C 5 - H 15 ( 39.96%) 0.6321* C 5 s( 27.68%)p 2.61( 72.26%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0004 -0.5259 -0.0138 0.0071 0.2997 0.0133 -0.0020 -0.7953 -0.0100 0.0004 -0.0006 0.0001 0.0000 0.0125 0.0074 0.0000 0.0001 0.0000 0.0000 0.0061 0.0101 0.0053 0.0037 0.0000 -0.0047 0.0121 0.0001 -0.0001 -0.0028 0.0031 ( 60.04%) -0.7749* H 15 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0013 -0.0008 -0.0085 0.0014 0.0203 -0.0038 0.0000 0.0000 0.0063 0.0000 0.0000 0.0067 0.0041 447. (0.02845) BD*( 1) C 6 - C 7 ( 49.95%) 0.7068* C 6 s( 35.16%)p 1.84( 64.71%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 -0.5929 -0.0038 -0.0050 -0.3199 0.0262 0.0028 0.7376 -0.0023 -0.0042 -0.0005 0.0003 0.0000 0.0073 0.0085 0.0000 0.0000 -0.0001 0.0000 0.0258 0.0051 0.0153 0.0067 0.0000 0.0034 -0.0109 0.0000 0.0001 0.0082 -0.0012 ( 50.05%) -0.7074* C 7 s( 37.05%)p 1.70( 62.90%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 -0.6086 -0.0101 -0.0010 0.2327 0.0099 -0.0041 -0.7580 0.0066 0.0033 -0.0004 0.0001 0.0000 0.0104 -0.0049 0.0001 0.0001 0.0000 0.0000 0.0107 -0.0055 0.0053 -0.0099 0.0000 -0.0032 0.0092 0.0000 -0.0001 -0.0060 0.0041 448. (0.39170) BD*( 2) C 6 - C 7 ( 46.32%) 0.6806* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.04%) f 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.0001 0.0001 0.0037 0.0001 0.0000 -0.9995 -0.0146 -0.0110 -0.0002 0.0000 0.0039 0.0008 0.0180 0.0050 0.0000 0.0000 0.0002 0.0000 0.0167 -0.0004 -0.0001 0.0000 0.0005 0.0000 0.0000 ( 53.68%) -0.7327* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0100 0.0002 0.0002 0.0036 0.0001 0.0001 -0.9994 -0.0189 -0.0156 0.0001 0.0000 0.0098 0.0006 -0.0118 -0.0018 -0.0001 0.0000 0.0001 0.0000 0.0133 -0.0004 -0.0001 -0.0028 -0.0016 0.0000 0.0000 449. (0.01350) BD*( 1) C 6 - H 14 ( 39.76%) 0.6305* C 6 s( 28.05%)p 2.56( 71.86%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5295 -0.0111 0.0072 -0.5350 -0.0163 -0.0011 -0.6573 -0.0011 0.0015 -0.0077 -0.0002 0.0000 -0.0216 -0.0060 -0.0001 0.0000 -0.0003 -0.0001 0.0110 0.0014 0.0065 0.0024 0.0003 0.0098 0.0095 -0.0001 -0.0003 0.0020 -0.0043 ( 60.24%) -0.7762* H 14 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) -0.9996 -0.0011 -0.0010 0.0150 -0.0059 0.0179 0.0021 0.0002 -0.0001 -0.0110 -0.0002 -0.0002 0.0004 0.0071 450. (0.02567) BD*( 1) C 7 - C 8 ( 49.45%) 0.7032* C 7 s( 36.82%)p 1.71( 63.12%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 -0.6067 -0.0080 -0.0010 0.4782 0.0159 -0.0041 0.6341 -0.0106 -0.0005 0.0070 0.0001 0.0000 -0.0148 0.0081 -0.0001 0.0002 -0.0002 0.0002 0.0018 -0.0005 0.0050 -0.0114 -0.0002 -0.0062 -0.0081 0.0000 0.0002 -0.0060 0.0033 ( 50.55%) -0.7110* C 8 s( 34.71%)p 1.88( 65.16%)d 0.00( 0.11%) f 0.00( 0.02%) -0.0001 -0.5891 0.0003 -0.0042 -0.5336 0.0263 0.0034 -0.6051 -0.0060 0.0033 -0.0078 0.0002 0.0000 -0.0207 -0.0110 -0.0001 -0.0002 -0.0004 -0.0002 0.0182 -0.0002 0.0132 0.0075 0.0002 0.0066 0.0089 0.0000 -0.0003 0.0059 -0.0056 451. (0.02269) BD*( 1) C 7 - O 12 ( 66.31%) 0.8143* C 7 s( 26.09%)p 2.83( 73.81%)d 0.00( 0.09%) f 0.00( 0.01%) 0.0001 -0.5098 0.0304 0.0050 -0.8452 0.0285 0.0151 0.1495 -0.0188 -0.0042 -0.0079 0.0002 0.0001 0.0086 -0.0093 -0.0004 0.0001 0.0001 -0.0001 -0.0220 0.0086 0.0139 -0.0015 0.0002 0.0093 0.0002 -0.0002 0.0000 -0.0039 -0.0001 ( 33.69%) -0.5804* O 12 s( 33.64%)p 1.97( 66.25%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 -0.5800 -0.0023 0.0001 0.7945 -0.0133 -0.0003 -0.1761 0.0002 0.0042 0.0073 -0.0001 0.0000 0.0204 0.0023 -0.0004 -0.0001 0.0001 0.0000 -0.0140 -0.0060 0.0177 0.0025 -0.0002 -0.0071 0.0024 0.0002 0.0000 0.0075 0.0015 452. (0.01088) BD*( 1) C 8 - C 9 ( 49.86%) 0.7061* C 8 s( 36.74%)p 1.72( 63.17%)d 0.00( 0.07%) f 0.00( 0.01%) 0.0001 -0.6059 0.0156 -0.0020 0.7871 -0.0226 -0.0060 -0.1055 -0.0223 0.0023 0.0072 -0.0003 0.0000 0.0129 0.0026 -0.0003 -0.0002 0.0001 0.0000 -0.0125 -0.0112 0.0149 0.0067 -0.0002 -0.0096 0.0016 0.0002 0.0000 0.0066 -0.0019 ( 50.14%) -0.7081* C 9 s( 35.93%)p 1.78( 63.97%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0001 -0.5991 0.0184 -0.0012 -0.7880 0.0139 0.0067 0.1329 -0.0292 0.0013 -0.0074 0.0000 0.0000 -0.0100 0.0052 -0.0004 -0.0002 -0.0001 0.0000 -0.0201 -0.0112 0.0140 0.0058 0.0002 0.0100 -0.0016 -0.0002 0.0000 -0.0060 0.0052 453. (0.33468) BD*( 2) C 8 - C 9 ( 48.68%) 0.6977* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.05%) f 0.00( 0.03%) 0.0000 0.0000 0.0001 0.0001 0.0098 0.0001 0.0001 0.0043 0.0000 0.0000 -0.9994 -0.0106 -0.0087 0.0002 0.0000 0.0063 0.0087 -0.0203 -0.0003 -0.0001 -0.0001 0.0000 0.0001 0.0164 -0.0004 -0.0002 0.0016 -0.0031 0.0000 0.0000 ( 51.32%) -0.7164* C 9 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0000 0.0004 0.0000 0.0000 0.0100 0.0001 0.0000 0.0049 0.0000 0.0001 -0.9995 -0.0075 -0.0100 0.0002 0.0000 -0.0129 -0.0093 -0.0147 0.0012 0.0000 0.0001 -0.0003 -0.0002 0.0145 -0.0003 -0.0002 0.0019 0.0016 0.0000 0.0000 454. (0.01257) BD*( 1) C 8 - H 11 ( 38.94%) 0.6240* C 8 s( 28.50%)p 2.51( 71.42%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5337 0.0119 -0.0062 0.3048 0.0098 0.0002 -0.7881 -0.0084 0.0006 -0.0004 0.0000 0.0000 -0.0087 -0.0056 -0.0002 0.0000 0.0000 0.0000 -0.0213 -0.0048 -0.0045 -0.0036 0.0000 -0.0061 0.0121 0.0001 -0.0001 -0.0050 -0.0013 ( 61.06%) -0.7814* H 11 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) 0.9996 0.0010 0.0011 -0.0088 0.0030 0.0221 0.0005 0.0000 0.0000 -0.0086 0.0000 0.0000 -0.0079 -0.0063 455. (0.01382) BD*( 1) C 9 - H 10 ( 37.27%) 0.6105* C 9 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0004 0.5436 0.0130 -0.0050 -0.5234 -0.0071 0.0048 -0.6554 -0.0086 -0.0015 -0.0082 -0.0003 -0.0001 0.0163 0.0100 0.0003 0.0000 0.0003 0.0001 -0.0010 -0.0014 -0.0047 -0.0034 0.0003 0.0076 0.0104 0.0000 -0.0003 0.0048 -0.0021 ( 62.73%) -0.7920* H 10 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0018 0.0006 0.0143 0.0011 0.0153 -0.0095 0.0002 -0.0003 0.0090 0.0002 0.0002 -0.0049 -0.0036 456. (0.00664) BD*( 1) O 12 - H 13 ( 26.12%) 0.5111* O 12 s( 21.50%)p 3.65( 78.39%)d 0.00( 0.11%) f 0.00( 0.00%) 0.0002 -0.4636 0.0100 0.0010 -0.4994 0.0248 -0.0015 -0.7305 0.0097 0.0032 -0.0093 0.0003 0.0000 -0.0129 -0.0065 -0.0001 0.0000 -0.0004 -0.0001 0.0239 0.0032 0.0167 0.0014 0.0001 0.0026 0.0044 0.0000 -0.0002 0.0011 -0.0041 ( 73.88%) -0.8595* H 13 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) -0.9994 0.0028 -0.0014 0.0126 0.0167 0.0090 0.0256 0.0002 0.0003 -0.0008 -0.0001 0.0000 -0.0063 -0.0001 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 91.2 332.2 92.0 333.1 1.2 89.3 153.5 1.4 3. BD ( 1) C 1 - H 19 99.1 223.4 99.3 222.2 1.2 -- -- -- 5. BD ( 1) C 2 - N 3 91.1 38.7 91.0 34.3 4.4 88.9 220.2 1.6 6. BD ( 1) C 2 - O 17 89.4 274.6 91.6 276.2 2.8 92.8 94.1 2.2 7. BD ( 2) C 2 - O 17 89.4 274.6 1.2 336.5 88.8 2.0 69.4 88.8 8. BD ( 1) N 3 - C 4 89.5 347.5 89.5 345.5 2.0 90.5 169.8 2.3 10. BD ( 1) C 4 - C 5 89.5 50.0 89.5 51.1 1.0 -- -- -- 11. BD ( 2) C 4 - C 5 89.5 50.0 0.6 200.1 90.0 0.6 206.4 90.0 12. BD ( 1) C 4 - C 9 90.0 291.1 90.0 288.3 2.8 -- -- -- 15. BD ( 1) C 6 - C 7 90.0 291.0 -- -- -- 90.0 107.7 3.3 16. BD ( 2) C 6 - C 7 90.0 291.0 0.6 200.5 90.0 0.6 199.8 90.0 17. BD ( 1) C 6 - H 14 89.5 51.2 89.5 49.9 1.3 -- -- -- 18. BD ( 1) C 7 - C 8 90.5 230.3 90.5 231.8 1.5 -- -- -- 19. BD ( 1) C 7 - O 12 89.5 348.2 89.5 351.0 2.9 -- -- -- 21. BD ( 2) C 8 - C 9 90.5 171.3 0.6 203.5 90.0 179.4 26.2 90.0 24. BD ( 1) O 12 - H 13 89.4 58.6 89.4 56.4 2.2 -- -- -- 36. LP ( 1) N 3 -- -- 179.3 245.4 -- -- -- -- 37. LP ( 1) O 12 -- -- 89.9 297.6 -- -- -- -- 38. LP ( 2) O 12 -- -- 179.3 25.2 -- -- -- -- 39. LP ( 1) O 17 -- -- 89.4 273.1 -- -- -- -- 40. LP ( 2) O 17 -- -- 90.8 3.4 -- -- -- -- 439. BD*( 2) C 2 - O 17 89.4 274.6 1.2 336.5 88.8 2.0 69.4 88.8 443. BD*( 2) C 4 - C 5 89.5 50.0 0.6 200.1 90.0 0.6 206.4 90.0 448. BD*( 2) C 6 - C 7 90.0 291.0 0.6 200.5 90.0 0.6 199.8 90.0 453. BD*( 2) C 8 - C 9 90.5 171.3 0.6 203.5 90.0 179.4 26.2 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 92. RY*( 2) N 3 1.22 2.23 0.047 1. BD ( 1) C 1 - C 2 /369. RY*( 1) O 17 1.47 2.12 0.050 1. BD ( 1) C 1 - C 2 /438. BD*( 1) C 2 - O 17 0.62 1.40 0.026 1. BD ( 1) C 1 - C 2 /440. BD*( 1) N 3 - C 4 5.99 1.17 0.075 1. BD ( 1) C 1 - C 2 /441. BD*( 1) N 3 - H 16 0.62 1.18 0.024 2. BD ( 1) C 1 - H 18 /438. BD*( 1) C 2 - O 17 2.88 1.28 0.054 2. BD ( 1) C 1 - H 18 /439. BD*( 2) C 2 - O 17 3.82 0.65 0.048 3. BD ( 1) C 1 - H 19 /437. BD*( 1) C 2 - N 3 4.68 1.08 0.065 3. BD ( 1) C 1 - H 19 /438. BD*( 1) C 2 - O 17 0.61 1.28 0.025 4. BD ( 1) C 1 - H 20 /438. BD*( 1) C 2 - O 17 1.52 1.28 0.039 4. BD ( 1) C 1 - H 20 /439. BD*( 2) C 2 - O 17 6.32 0.65 0.061 5. BD ( 1) C 2 - N 3 / 41. RY*( 1) C 1 0.58 1.97 0.030 5. BD ( 1) C 2 - N 3 /117. RY*( 2) C 4 1.28 2.84 0.054 5. BD ( 1) C 2 - N 3 /435. BD*( 1) C 1 - H 19 0.63 1.37 0.026 5. BD ( 1) C 2 - N 3 /438. BD*( 1) C 2 - O 17 0.66 1.61 0.029 5. BD ( 1) C 2 - N 3 /440. BD*( 1) N 3 - C 4 1.11 1.38 0.035 5. BD ( 1) C 2 - N 3 /442. BD*( 1) C 4 - C 5 2.20 1.51 0.052 6. BD ( 1) C 2 - O 17 / 66. RY*( 1) C 2 1.40 2.41 0.052 6. BD ( 1) C 2 - O 17 /433. BD*( 1) C 1 - C 2 0.95 1.58 0.035 6. BD ( 1) C 2 - O 17 /437. BD*( 1) C 2 - N 3 0.93 1.67 0.036 6. BD ( 1) C 2 - O 17 /440. BD*( 1) N 3 - C 4 0.52 1.63 0.026 6. BD ( 1) C 2 - O 17 /441. BD*( 1) N 3 - H 16 1.43 1.63 0.043 7. BD ( 2) C 2 - O 17 / 91. RY*( 1) N 3 0.93 1.20 0.030 7. BD ( 2) C 2 - O 17 /434. BD*( 1) C 1 - H 18 1.26 0.87 0.030 7. BD ( 2) C 2 - O 17 /436. BD*( 1) C 1 - H 20 1.65 0.87 0.034 7. BD ( 2) C 2 - O 17 /439. BD*( 2) C 2 - O 17 0.71 0.50 0.018 8. BD ( 1) N 3 - C 4 / 66. RY*( 1) C 2 1.21 2.12 0.045 8. BD ( 1) N 3 - C 4 /141. RY*( 1) C 5 0.79 2.71 0.041 8. BD ( 1) N 3 - C 4 /433. BD*( 1) C 1 - C 2 2.26 1.29 0.049 8. BD ( 1) N 3 - C 4 /437. BD*( 1) C 2 - N 3 1.02 1.38 0.034 8. BD ( 1) N 3 - C 4 /442. BD*( 1) C 4 - C 5 1.07 1.48 0.036 8. BD ( 1) N 3 - C 4 /444. BD*( 1) C 4 - C 9 1.37 1.48 0.040 8. BD ( 1) N 3 - C 4 /445. BD*( 1) C 5 - C 6 2.08 1.48 0.050 8. BD ( 1) N 3 - C 4 /452. BD*( 1) C 8 - C 9 1.74 1.50 0.046 9. BD ( 1) N 3 - H 16 / 67. RY*( 2) C 2 1.33 2.53 0.052 9. BD ( 1) N 3 - H 16 / 69. RY*( 4) C 2 0.59 4.28 0.045 9. BD ( 1) N 3 - H 16 /116. RY*( 1) C 4 0.90 2.57 0.043 9. BD ( 1) N 3 - H 16 /117. RY*( 2) C 4 0.93 2.66 0.045 9. BD ( 1) N 3 - H 16 /438. BD*( 1) C 2 - O 17 4.75 1.43 0.074 9. BD ( 1) N 3 - H 16 /444. BD*( 1) C 4 - C 9 4.75 1.34 0.071 10. BD ( 1) C 4 - C 5 / 92. RY*( 2) N 3 1.70 2.29 0.056 10. BD ( 1) C 4 - C 5 /142. RY*( 2) C 5 0.61 3.18 0.040 10. BD ( 1) C 4 - C 5 /167. RY*( 2) C 6 2.15 2.63 0.068 10. BD ( 1) C 4 - C 5 /169. RY*( 4) C 6 1.21 3.05 0.054 10. BD ( 1) C 4 - C 5 /170. RY*( 5) C 6 1.01 3.78 0.055 10. BD ( 1) C 4 - C 5 /241. RY*( 1) C 9 1.58 2.73 0.059 10. BD ( 1) C 4 - C 5 /242. RY*( 2) C 9 0.72 2.80 0.040 10. BD ( 1) C 4 - C 5 /245. RY*( 5) C 9 0.79 3.26 0.046 10. BD ( 1) C 4 - C 5 /344. RY*( 2) H 15 0.73 3.38 0.045 10. BD ( 1) C 4 - C 5 /437. BD*( 1) C 2 - N 3 4.14 1.28 0.066 10. BD ( 1) C 4 - C 5 /440. BD*( 1) N 3 - C 4 0.96 1.24 0.031 10. BD ( 1) C 4 - C 5 /441. BD*( 1) N 3 - H 16 0.55 1.24 0.023 10. BD ( 1) C 4 - C 5 /444. BD*( 1) C 4 - C 9 3.58 1.38 0.063 10. BD ( 1) C 4 - C 5 /445. BD*( 1) C 5 - C 6 2.39 1.38 0.052 10. BD ( 1) C 4 - C 5 /446. BD*( 1) C 5 - H 15 0.94 1.25 0.031 10. BD ( 1) C 4 - C 5 /449. BD*( 1) C 6 - H 14 2.93 1.25 0.054 10. BD ( 1) C 4 - C 5 /455. BD*( 1) C 9 - H 10 2.75 1.31 0.054 11. BD ( 2) C 4 - C 5 / 91. RY*( 1) N 3 1.32 1.06 0.036 11. BD ( 2) C 4 - C 5 /168. RY*( 3) C 6 1.83 0.91 0.040 11. BD ( 2) C 4 - C 5 /243. RY*( 3) C 9 1.46 0.97 0.037 11. BD ( 2) C 4 - C 5 /439. BD*( 2) C 2 - O 17 0.54 0.36 0.013 11. BD ( 2) C 4 - C 5 /448. BD*( 2) C 6 - C 7 26.10 0.36 0.087 11. BD ( 2) C 4 - C 5 /453. BD*( 2) C 8 - C 9 27.61 0.37 0.090 12. BD ( 1) C 4 - C 9 / 92. RY*( 2) N 3 0.59 2.28 0.033 12. BD ( 1) C 4 - C 9 / 94. RY*( 4) N 3 1.59 3.17 0.064 12. BD ( 1) C 4 - C 9 / 95. RY*( 5) N 3 0.53 3.54 0.039 12. BD ( 1) C 4 - C 9 /141. RY*( 1) C 5 1.48 2.60 0.056 12. BD ( 1) C 4 - C 9 /142. RY*( 2) C 5 1.06 3.17 0.052 12. BD ( 1) C 4 - C 9 /143. RY*( 3) C 5 0.75 3.53 0.046 12. BD ( 1) C 4 - C 9 /145. RY*( 5) C 5 0.99 3.16 0.050 12. BD ( 1) C 4 - C 9 /149. RY*( 9) C 5 0.58 3.09 0.038 12. BD ( 1) C 4 - C 9 /217. RY*( 2) C 8 2.51 2.50 0.071 12. BD ( 1) C 4 - C 9 /220. RY*( 5) C 8 1.26 3.79 0.062 12. BD ( 1) C 4 - C 9 /245. RY*( 5) C 9 0.56 3.25 0.038 12. BD ( 1) C 4 - C 9 /267. RY*( 2) H 10 0.71 3.57 0.045 12. BD ( 1) C 4 - C 9 /440. BD*( 1) N 3 - C 4 1.25 1.23 0.035 12. BD ( 1) C 4 - C 9 /441. BD*( 1) N 3 - H 16 2.45 1.23 0.049 12. BD ( 1) C 4 - C 9 /442. BD*( 1) C 4 - C 5 3.88 1.37 0.065 12. BD ( 1) C 4 - C 9 /446. BD*( 1) C 5 - H 15 2.99 1.25 0.055 12. BD ( 1) C 4 - C 9 /452. BD*( 1) C 8 - C 9 2.07 1.39 0.048 12. BD ( 1) C 4 - C 9 /454. BD*( 1) C 8 - H 11 2.82 1.27 0.053 12. BD ( 1) C 4 - C 9 /455. BD*( 1) C 9 - H 10 1.13 1.30 0.034 13. BD ( 1) C 5 - C 6 /117. RY*( 2) C 4 1.88 2.71 0.064 13. BD ( 1) C 5 - C 6 /121. RY*( 6) C 4 0.53 2.97 0.035 13. BD ( 1) C 5 - C 6 /192. RY*( 2) C 7 0.91 3.01 0.047 13. BD ( 1) C 5 - C 6 /194. RY*( 4) C 7 0.67 3.39 0.043 13. BD ( 1) C 5 - C 6 /440. BD*( 1) N 3 - C 4 4.59 1.25 0.068 13. BD ( 1) C 5 - C 6 /442. BD*( 1) C 4 - C 5 2.47 1.38 0.052 13. BD ( 1) C 5 - C 6 /446. BD*( 1) C 5 - H 15 1.04 1.26 0.032 13. BD ( 1) C 5 - C 6 /447. BD*( 1) C 6 - C 7 2.15 1.39 0.049 13. BD ( 1) C 5 - C 6 /449. BD*( 1) C 6 - H 14 1.14 1.26 0.034 13. BD ( 1) C 5 - C 6 /451. BD*( 1) C 7 - O 12 4.96 1.22 0.069 14. BD ( 1) C 5 - H 15 /116. RY*( 1) C 4 2.68 2.42 0.072 14. BD ( 1) C 5 - H 15 /119. RY*( 4) C 4 1.86 3.96 0.077 14. BD ( 1) C 5 - H 15 /166. RY*( 1) C 6 2.91 2.41 0.075 14. BD ( 1) C 5 - H 15 /170. RY*( 5) C 6 1.16 3.60 0.058 14. BD ( 1) C 5 - H 15 /344. RY*( 2) H 15 1.20 3.20 0.056 14. BD ( 1) C 5 - H 15 /440. BD*( 1) N 3 - C 4 0.71 1.05 0.024 14. BD ( 1) C 5 - H 15 /444. BD*( 1) C 4 - C 9 5.33 1.19 0.071 14. BD ( 1) C 5 - H 15 /445. BD*( 1) C 5 - C 6 0.68 1.20 0.025 14. BD ( 1) C 5 - H 15 /447. BD*( 1) C 6 - C 7 4.75 1.19 0.067 14. BD ( 1) C 5 - H 15 /449. BD*( 1) C 6 - H 14 0.60 1.06 0.023 15. BD ( 1) C 6 - C 7 /142. RY*( 2) C 5 3.23 3.19 0.091 15. BD ( 1) C 6 - C 7 /143. RY*( 3) C 5 1.24 3.55 0.059 15. BD ( 1) C 6 - C 7 /170. RY*( 5) C 6 0.95 3.79 0.054 15. BD ( 1) C 6 - C 7 /191. RY*( 1) C 7 0.56 2.21 0.032 15. BD ( 1) C 6 - C 7 /216. RY*( 1) C 8 2.06 2.55 0.065 15. BD ( 1) C 6 - C 7 /217. RY*( 2) C 8 0.78 2.52 0.040 15. BD ( 1) C 6 - C 7 /219. RY*( 4) C 8 0.54 3.41 0.038 15. BD ( 1) C 6 - C 7 /332. RY*( 3) H 14 0.54 3.46 0.039 15. BD ( 1) C 6 - C 7 /445. BD*( 1) C 5 - C 6 2.51 1.39 0.053 15. BD ( 1) C 6 - C 7 /446. BD*( 1) C 5 - H 15 2.94 1.26 0.054 15. BD ( 1) C 6 - C 7 /449. BD*( 1) C 6 - H 14 0.85 1.26 0.029 15. BD ( 1) C 6 - C 7 /450. BD*( 1) C 7 - C 8 3.31 1.39 0.061 15. BD ( 1) C 6 - C 7 /454. BD*( 1) C 8 - H 11 2.57 1.28 0.051 16. BD ( 2) C 6 - C 7 /144. RY*( 4) C 5 1.55 0.91 0.037 16. BD ( 2) C 6 - C 7 /218. RY*( 3) C 8 1.33 0.94 0.035 16. BD ( 2) C 6 - C 7 /292. RY*( 1) O 12 1.23 1.24 0.038 16. BD ( 2) C 6 - C 7 /443. BD*( 2) C 4 - C 5 30.86 0.35 0.095 16. BD ( 2) C 6 - C 7 /453. BD*( 2) C 8 - C 9 25.40 0.37 0.087 17. BD ( 1) C 6 - H 14 /141. RY*( 1) C 5 3.16 2.42 0.078 17. BD ( 1) C 6 - H 14 /142. RY*( 2) C 5 0.65 3.00 0.040 17. BD ( 1) C 6 - H 14 /143. RY*( 3) C 5 0.82 3.36 0.047 17. BD ( 1) C 6 - H 14 /145. RY*( 5) C 5 0.77 2.98 0.043 17. BD ( 1) C 6 - H 14 /191. RY*( 1) C 7 1.31 2.02 0.046 17. BD ( 1) C 6 - H 14 /192. RY*( 2) C 7 0.67 2.82 0.039 17. BD ( 1) C 6 - H 14 /330. RY*( 1) H 14 0.56 1.54 0.026 17. BD ( 1) C 6 - H 14 /332. RY*( 3) H 14 0.55 3.27 0.038 17. BD ( 1) C 6 - H 14 /442. BD*( 1) C 4 - C 5 4.87 1.19 0.068 17. BD ( 1) C 6 - H 14 /445. BD*( 1) C 5 - C 6 0.77 1.20 0.027 17. BD ( 1) C 6 - H 14 /446. BD*( 1) C 5 - H 15 0.61 1.07 0.023 17. BD ( 1) C 6 - H 14 /450. BD*( 1) C 7 - C 8 4.74 1.20 0.067 17. BD ( 1) C 6 - H 14 /451. BD*( 1) C 7 - O 12 0.83 1.03 0.026 18. BD ( 1) C 7 - C 8 /166. RY*( 1) C 6 1.60 2.59 0.058 18. BD ( 1) C 7 - C 8 /167. RY*( 2) C 6 1.02 2.63 0.047 18. BD ( 1) C 7 - C 8 /194. RY*( 4) C 7 0.79 3.38 0.046 18. BD ( 1) C 7 - C 8 /220. RY*( 5) C 8 0.92 3.79 0.053 18. BD ( 1) C 7 - C 8 /242. RY*( 2) C 9 3.02 2.80 0.083 18. BD ( 1) C 7 - C 8 /244. RY*( 4) C 9 1.28 3.59 0.061 18. BD ( 1) C 7 - C 8 /284. RY*( 6) H 11 0.70 5.04 0.053 18. BD ( 1) C 7 - C 8 /293. RY*( 2) O 12 0.50 2.11 0.029 18. BD ( 1) C 7 - C 8 /447. BD*( 1) C 6 - C 7 3.17 1.38 0.059 18. BD ( 1) C 7 - C 8 /449. BD*( 1) C 6 - H 14 3.04 1.25 0.055 18. BD ( 1) C 7 - C 8 /452. BD*( 1) C 8 - C 9 2.04 1.40 0.048 18. BD ( 1) C 7 - C 8 /454. BD*( 1) C 8 - H 11 0.81 1.27 0.029 18. BD ( 1) C 7 - C 8 /455. BD*( 1) C 9 - H 10 2.60 1.31 0.052 18. BD ( 1) C 7 - C 8 /456. BD*( 1) O 12 - H 13 1.95 1.27 0.045 19. BD ( 1) C 7 - O 12 /166. RY*( 1) C 6 0.66 2.81 0.039 19. BD ( 1) C 7 - O 12 /191. RY*( 1) C 7 0.52 2.42 0.032 19. BD ( 1) C 7 - O 12 /216. RY*( 1) C 8 0.73 2.76 0.040 19. BD ( 1) C 7 - O 12 /445. BD*( 1) C 5 - C 6 1.57 1.60 0.045 19. BD ( 1) C 7 - O 12 /447. BD*( 1) C 6 - C 7 0.74 1.60 0.031 19. BD ( 1) C 7 - O 12 /450. BD*( 1) C 7 - C 8 0.59 1.60 0.028 19. BD ( 1) C 7 - O 12 /452. BD*( 1) C 8 - C 9 1.71 1.62 0.047 20. BD ( 1) C 8 - C 9 /116. RY*( 1) C 4 1.91 2.60 0.063 20. BD ( 1) C 8 - C 9 /191. RY*( 1) C 7 1.34 2.20 0.049 20. BD ( 1) C 8 - C 9 /194. RY*( 4) C 7 0.70 3.38 0.044 20. BD ( 1) C 8 - C 9 /440. BD*( 1) N 3 - C 4 5.70 1.23 0.075 20. BD ( 1) C 8 - C 9 /444. BD*( 1) C 4 - C 9 2.31 1.37 0.050 20. BD ( 1) C 8 - C 9 /450. BD*( 1) C 7 - C 8 1.92 1.38 0.046 20. BD ( 1) C 8 - C 9 /451. BD*( 1) C 7 - O 12 4.35 1.20 0.065 20. BD ( 1) C 8 - C 9 /454. BD*( 1) C 8 - H 11 1.04 1.27 0.032 20. BD ( 1) C 8 - C 9 /455. BD*( 1) C 9 - H 10 1.03 1.30 0.033 21. BD ( 2) C 8 - C 9 /197. RY*( 7) C 7 0.51 2.91 0.037 21. BD ( 2) C 8 - C 9 /443. BD*( 2) C 4 - C 5 27.62 0.34 0.089 21. BD ( 2) C 8 - C 9 /448. BD*( 2) C 6 - C 7 30.37 0.34 0.093 22. BD ( 1) C 8 - H 11 /192. RY*( 2) C 7 1.77 2.81 0.063 22. BD ( 1) C 8 - H 11 /219. RY*( 4) C 8 0.52 3.20 0.037 22. BD ( 1) C 8 - H 11 /241. RY*( 1) C 9 3.60 2.53 0.086 22. BD ( 1) C 8 - H 11 /242. RY*( 2) C 9 0.50 2.60 0.032 22. BD ( 1) C 8 - H 11 /244. RY*( 4) C 9 1.01 3.39 0.052 22. BD ( 1) C 8 - H 11 /245. RY*( 5) C 9 1.06 3.05 0.051 22. BD ( 1) C 8 - H 11 /279. RY*( 1) H 11 0.69 1.52 0.029 22. BD ( 1) C 8 - H 11 /280. RY*( 2) H 11 0.59 3.27 0.040 22. BD ( 1) C 8 - H 11 /284. RY*( 6) H 11 0.59 4.84 0.048 22. BD ( 1) C 8 - H 11 /444. BD*( 1) C 4 - C 9 5.15 1.18 0.069 22. BD ( 1) C 8 - H 11 /447. BD*( 1) C 6 - C 7 5.07 1.18 0.069 22. BD ( 1) C 8 - H 11 /451. BD*( 1) C 7 - O 12 1.01 1.01 0.028 22. BD ( 1) C 8 - H 11 /452. BD*( 1) C 8 - C 9 0.76 1.20 0.027 22. BD ( 1) C 8 - H 11 /455. BD*( 1) C 9 - H 10 0.63 1.11 0.024 23. BD ( 1) C 9 - H 10 /116. RY*( 1) C 4 1.12 2.40 0.046 23. BD ( 1) C 9 - H 10 /117. RY*( 2) C 4 1.45 2.49 0.054 23. BD ( 1) C 9 - H 10 /119. RY*( 4) C 4 1.86 3.94 0.077 23. BD ( 1) C 9 - H 10 /216. RY*( 1) C 8 2.75 2.34 0.072 23. BD ( 1) C 9 - H 10 /220. RY*( 5) C 8 1.73 3.59 0.071 23. BD ( 1) C 9 - H 10 /267. RY*( 2) H 10 1.38 3.37 0.061 23. BD ( 1) C 9 - H 10 /279. RY*( 1) H 11 0.57 1.51 0.026 23. BD ( 1) C 9 - H 10 /442. BD*( 1) C 4 - C 5 5.40 1.17 0.071 23. BD ( 1) C 9 - H 10 /444. BD*( 1) C 4 - C 9 0.56 1.17 0.023 23. BD ( 1) C 9 - H 10 /450. BD*( 1) C 7 - C 8 5.02 1.18 0.069 23. BD ( 1) C 9 - H 10 /452. BD*( 1) C 8 - C 9 0.88 1.19 0.029 23. BD ( 1) C 9 - H 10 /454. BD*( 1) C 8 - H 11 0.68 1.07 0.024 24. BD ( 1) O 12 - H 13 /191. RY*( 1) C 7 1.77 2.25 0.056 24. BD ( 1) O 12 - H 13 /450. BD*( 1) C 7 - C 8 6.00 1.43 0.083 25. CR ( 1) C 1 / 67. RY*( 2) C 2 0.84 12.19 0.090 25. CR ( 1) C 1 /396. RY*( 3) H 18 0.50 12.80 0.071 25. CR ( 1) C 1 /438. BD*( 1) C 2 - O 17 0.59 11.09 0.072 26. CR ( 1) C 2 /371. RY*( 3) O 17 0.61 12.40 0.078 26. CR ( 1) C 2 /440. BD*( 1) N 3 - C 4 1.65 10.98 0.121 27. CR ( 1) N 3 / 67. RY*( 2) C 2 1.76 16.40 0.152 27. CR ( 1) N 3 /116. RY*( 1) C 4 0.61 16.44 0.089 27. CR ( 1) N 3 /121. RY*( 6) C 4 0.82 16.80 0.105 27. CR ( 1) N 3 /438. BD*( 1) C 2 - O 17 0.64 15.30 0.089 27. CR ( 1) N 3 /442. BD*( 1) C 4 - C 5 0.55 15.21 0.082 27. CR ( 1) N 3 /444. BD*( 1) C 4 - C 9 0.77 15.21 0.097 28. CR ( 1) C 4 /142. RY*( 2) C 5 0.98 12.84 0.100 28. CR ( 1) C 4 /242. RY*( 2) C 9 1.00 12.47 0.100 28. CR ( 1) C 4 /437. BD*( 1) C 2 - N 3 1.19 10.94 0.104 28. CR ( 1) C 4 /442. BD*( 1) C 4 - C 5 0.70 11.04 0.079 28. CR ( 1) C 4 /444. BD*( 1) C 4 - C 9 0.51 11.04 0.067 28. CR ( 1) C 4 /445. BD*( 1) C 5 - C 6 0.86 11.04 0.087 28. CR ( 1) C 4 /452. BD*( 1) C 8 - C 9 0.72 11.06 0.080 29. CR ( 1) C 5 /116. RY*( 1) C 4 1.63 12.22 0.126 29. CR ( 1) C 5 /167. RY*( 2) C 6 0.54 12.25 0.073 29. CR ( 1) C 5 /440. BD*( 1) N 3 - C 4 0.88 10.86 0.088 29. CR ( 1) C 5 /444. BD*( 1) C 4 - C 9 1.05 11.00 0.097 29. CR ( 1) C 5 /447. BD*( 1) C 6 - C 7 0.83 11.00 0.086 29. CR ( 1) C 5 /449. BD*( 1) C 6 - H 14 0.51 10.87 0.067 30. CR ( 1) C 6 /142. RY*( 2) C 5 0.91 12.80 0.096 30. CR ( 1) C 6 /191. RY*( 1) C 7 1.73 11.82 0.128 30. CR ( 1) C 6 /194. RY*( 4) C 7 0.60 13.00 0.079 30. CR ( 1) C 6 /442. BD*( 1) C 4 - C 5 0.98 10.99 0.093 30. CR ( 1) C 6 /450. BD*( 1) C 7 - C 8 1.01 11.00 0.095 30. CR ( 1) C 6 /451. BD*( 1) C 7 - O 12 0.92 10.82 0.089 31. CR ( 1) C 7 /167. RY*( 2) C 6 1.31 12.32 0.113 31. CR ( 1) C 7 /217. RY*( 2) C 8 1.32 12.20 0.113 31. CR ( 1) C 7 /445. BD*( 1) C 5 - C 6 0.82 11.06 0.085 31. CR ( 1) C 7 /447. BD*( 1) C 6 - C 7 0.74 11.06 0.081 31. CR ( 1) C 7 /450. BD*( 1) C 7 - C 8 0.84 11.07 0.087 31. CR ( 1) C 7 /451. BD*( 1) C 7 - O 12 1.67 10.89 0.121 31. CR ( 1) C 7 /452. BD*( 1) C 8 - C 9 0.83 11.08 0.086 32. CR ( 1) C 8 /192. RY*( 2) C 7 1.76 12.61 0.133 32. CR ( 1) C 8 /242. RY*( 2) C 9 1.00 12.41 0.099 32. CR ( 1) C 8 /444. BD*( 1) C 4 - C 9 0.98 10.98 0.093 32. CR ( 1) C 8 /447. BD*( 1) C 6 - C 7 1.13 10.99 0.100 32. CR ( 1) C 8 /451. BD*( 1) C 7 - O 12 0.80 10.81 0.084 33. CR ( 1) C 9 /117. RY*( 2) C 4 1.93 12.31 0.138 33. CR ( 1) C 9 /216. RY*( 1) C 8 0.56 12.15 0.074 33. CR ( 1) C 9 /217. RY*( 2) C 8 0.62 12.12 0.077 33. CR ( 1) C 9 /440. BD*( 1) N 3 - C 4 1.18 10.84 0.102 33. CR ( 1) C 9 /442. BD*( 1) C 4 - C 5 1.03 10.98 0.095 33. CR ( 1) C 9 /450. BD*( 1) C 7 - C 8 0.88 10.99 0.088 34. CR ( 1) O 12 /191. RY*( 1) C 7 1.77 20.86 0.172 34. CR ( 1) O 12 /194. RY*( 4) C 7 0.54 22.04 0.098 34. CR ( 1) O 12 /320. RY*( 4) H 13 0.63 21.64 0.104 34. CR ( 1) O 12 /447. BD*( 1) C 6 - C 7 0.75 20.04 0.111 35. CR ( 1) O 17 / 66. RY*( 1) C 2 5.92 20.55 0.312 35. CR ( 1) O 17 /433. BD*( 1) C 1 - C 2 0.94 19.72 0.124 35. CR ( 1) O 17 /437. BD*( 1) C 2 - N 3 0.89 19.81 0.121 36. LP ( 1) N 3 / 68. RY*( 3) C 2 1.56 2.64 0.062 36. LP ( 1) N 3 /118. RY*( 3) C 4 2.28 1.34 0.053 36. LP ( 1) N 3 /357. RY*( 2) H 16 0.89 1.97 0.041 36. LP ( 1) N 3 /439. BD*( 2) C 2 - O 17 75.73 0.38 0.153 36. LP ( 1) N 3 /443. BD*( 2) C 4 - C 5 35.37 0.37 0.105 37. LP ( 1) O 12 /191. RY*( 1) C 7 3.18 2.13 0.074 37. LP ( 1) O 12 /194. RY*( 4) C 7 0.62 3.30 0.040 37. LP ( 1) O 12 /318. RY*( 2) H 13 1.23 2.63 0.051 37. LP ( 1) O 12 /447. BD*( 1) C 6 - C 7 8.30 1.30 0.093 38. LP ( 2) O 12 /193. RY*( 3) C 7 2.37 2.62 0.072 38. LP ( 2) O 12 /317. RY*( 1) H 13 2.87 1.93 0.068 38. LP ( 2) O 12 /448. BD*( 2) C 6 - C 7 32.13 0.45 0.116 39. LP ( 1) O 17 / 66. RY*( 1) C 2 17.00 2.03 0.166 39. LP ( 1) O 17 / 75. RY*( 10) C 2 0.65 3.26 0.041 39. LP ( 1) O 17 /433. BD*( 1) C 1 - C 2 2.97 1.20 0.054 39. LP ( 1) O 17 /437. BD*( 1) C 2 - N 3 3.01 1.29 0.056 40. LP ( 2) O 17 / 67. RY*( 2) C 2 0.98 2.12 0.042 40. LP ( 2) O 17 / 69. RY*( 4) C 2 0.79 3.86 0.051 40. LP ( 2) O 17 /433. BD*( 1) C 1 - C 2 24.78 0.74 0.123 40. LP ( 2) O 17 /437. BD*( 1) C 2 - N 3 32.37 0.82 0.148 40. LP ( 2) O 17 /455. BD*( 1) C 9 - H 10 0.92 0.86 0.026 439. BD*( 2) C 2 - O 17 / 68. RY*( 3) C 2 0.78 2.27 0.103 439. BD*( 2) C 2 - O 17 / 70. RY*( 5) C 2 0.76 1.46 0.082 439. BD*( 2) C 2 - O 17 /370. RY*( 2) O 17 0.81 1.16 0.075 439. BD*( 2) C 2 - O 17 /434. BD*( 1) C 1 - H 18 0.96 0.37 0.046 439. BD*( 2) C 2 - O 17 /436. BD*( 1) C 1 - H 20 1.42 0.37 0.056 443. BD*( 2) C 4 - C 5 / 91. RY*( 1) N 3 0.60 0.71 0.041 443. BD*( 2) C 4 - C 5 /144. RY*( 4) C 5 3.16 0.56 0.083 443. BD*( 2) C 4 - C 5 /168. RY*( 3) C 6 0.57 0.56 0.035 443. BD*( 2) C 4 - C 5 /453. BD*( 2) C 8 - C 9 260.22 0.02 0.096 448. BD*( 2) C 6 - C 7 /168. RY*( 3) C 6 2.21 0.56 0.071 448. BD*( 2) C 6 - C 7 /195. RY*( 5) C 7 1.78 0.82 0.077 448. BD*( 2) C 6 - C 7 /292. RY*( 1) O 12 0.55 0.89 0.044 448. BD*( 2) C 6 - C 7 /453. BD*( 2) C 8 - C 9 290.24 0.01 0.096 453. BD*( 2) C 8 - C 9 /218. RY*( 3) C 8 2.53 0.57 0.083 453. BD*( 2) C 8 - C 9 /243. RY*( 3) C 9 2.12 0.60 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H9NO2) 1. BD ( 1) C 1 - C 2 1.98436 -0.71654 440(v),369(v),92(v),441(v) 438(g) 2. BD ( 1) C 1 - H 18 1.98261 -0.59672 439(v),438(v) 3. BD ( 1) C 1 - H 19 1.98837 -0.58900 437(v),438(v) 4. BD ( 1) C 1 - H 20 1.97676 -0.59241 439(v),438(v) 5. BD ( 1) C 2 - N 3 1.99220 -0.91969 442(v),117(v),440(g),438(g) 435(v),41(v) 6. BD ( 1) C 2 - O 17 1.99524 -1.17476 441(v),66(g),433(g),437(g) 440(v) 7. BD ( 2) C 2 - O 17 1.98860 -0.44415 436(v),434(v),91(v),439(g) 8. BD ( 1) N 3 - C 4 1.98648 -0.88430 433(v),445(v),452(v),444(g) 66(v),442(g),437(g),141(v) 9. BD ( 1) N 3 - H 16 1.98301 -0.74502 444(v),438(v),67(v),117(v) 116(v),69(v) 10. BD ( 1) C 4 - C 5 1.97512 -0.78178 437(v),444(g),449(v),455(v) 445(g),167(v),92(v),241(v) 169(v),170(v),440(g),446(g) 245(v),344(v),242(v),142(g) 441(v) 11. BD ( 2) C 4 - C 5 1.67212 -0.30370 453(v),448(v),168(v),243(v) 91(v) 12. BD ( 1) C 4 - C 9 1.97505 -0.77344 442(g),446(v),454(v),217(v) 441(v),452(g),94(v),141(v) 220(v),440(g),455(g),142(v) 145(v),143(v),267(v),92(v) 149(v),245(g),95(v) 13. BD ( 1) C 5 - C 6 1.97673 -0.78903 451(v),440(v),442(g),447(g) 117(v),449(g),446(g),192(v) 194(v),121(v) 14. BD ( 1) C 5 - H 15 1.97547 -0.59539 444(v),447(v),166(v),116(v) 119(v),344(g),170(v),440(v) 445(g),449(v) 15. BD ( 1) C 6 - C 7 1.98145 -0.78969 450(g),142(v),446(v),454(v) 445(g),216(v),143(v),170(g) 449(g),217(v),191(g),219(v) 332(v) 16. BD ( 2) C 6 - C 7 1.65755 -0.30379 443(v),453(v),144(v),218(v) 292(v) 17. BD ( 1) C 6 - H 14 1.97605 -0.59862 442(v),450(v),141(v),191(v) 451(v),143(v),145(v),445(g) 192(v),142(v),446(v),330(g) 332(g) 18. BD ( 1) C 7 - C 8 1.97795 -0.77969 447(g),449(v),242(v),455(v) 452(g),456(v),166(v),244(v) 167(v),220(g),454(g),194(g) 284(v),293(v) 19. BD ( 1) C 7 - O 12 1.99367 -1.00088 452(v),445(v),447(g),216(v) 166(v),450(g),191(g) 20. BD ( 1) C 8 - C 9 1.97645 -0.77684 440(v),451(v),444(g),116(v) 450(g),191(v),454(g),455(g) 194(v) 21. BD ( 2) C 8 - C 9 1.69433 -0.29187 448(v),443(v),197(v) 22. BD ( 1) C 8 - H 11 1.97515 -0.57987 444(v),447(v),241(v),192(v) 245(v),244(v),451(v),452(g) 279(g),455(v),280(g),284(g) 219(g),242(v) 23. BD ( 1) C 9 - H 10 1.97463 -0.57430 442(v),450(v),216(v),119(v) 220(v),117(v),267(g),116(v) 452(g),454(v),279(r),444(g) 24. BD ( 1) O 12 - H 13 1.98757 -0.83018 450(v),191(v) 25. CR ( 1) C 1 1.99940 -10.40617 67(v),438(v),396(v) 26. CR ( 1) C 2 1.99952 -10.52578 440(v),371(v) 27. CR ( 1) N 3 1.99938 -14.61608 67(v),121(v),444(v),438(v) 116(v),442(v) 28. CR ( 1) C 4 1.99902 -10.44432 437(v),242(v),142(v),445(v) 452(v),442(g),444(g) 29. CR ( 1) C 5 1.99919 -10.40060 116(v),444(v),440(v),447(v) 167(v),449(v) 30. CR ( 1) C 6 1.99915 -10.39773 191(v),450(v),442(v),451(v) 142(v),194(v) 31. CR ( 1) C 7 1.99887 -10.46506 451(g),217(v),167(v),450(g) 452(v),445(v),447(g) 32. CR ( 1) C 8 1.99917 -10.38746 192(v),447(v),242(v),444(v) 451(v) 33. CR ( 1) C 9 1.99917 -10.38710 117(v),440(v),442(v),450(v) 217(v),216(v) 34. CR ( 1) O 12 1.99980 -19.43818 191(v),447(v),320(v),194(v) 35. CR ( 1) O 17 1.99978 -19.31520 66(v),433(v),437(v) 36. LP ( 1) N 3 1.69754 -0.31948 439(v),443(v),118(v),68(v) 357(v) 37. LP ( 1) O 12 1.97903 -0.70554 447(v),191(v),318(v),194(v) 38. LP ( 2) O 12 1.89265 -0.39935 448(v),317(v),193(v) 39. LP ( 1) O 17 1.97630 -0.79606 66(v),437(v),433(v),75(v) 40. LP ( 2) O 17 1.87381 -0.32996 437(v),433(v),67(v),455(r) 69(v) 41. RY*( 1) C 1 0.00142 1.04857 42. RY*( 2) C 1 0.00075 1.55872 43. RY*( 3) C 1 0.00032 1.72564 44. RY*( 4) C 1 0.00021 2.35146 45. RY*( 5) C 1 0.00012 2.44733 46. RY*( 6) C 1 0.00008 2.39305 47. RY*( 7) C 1 0.00004 2.33220 48. RY*( 8) C 1 0.00000 2.31932 49. RY*( 9) C 1 0.00001 1.51799 50. RY*( 10) C 1 0.00000 3.42815 51. RY*( 11) C 1 0.00000 2.75074 52. RY*( 12) C 1 0.00001 2.17160 53. RY*( 13) C 1 0.00000 2.85047 54. RY*( 14) C 1 0.00000 2.59053 55. RY*( 15) C 1 0.00000 5.24834 56. RY*( 16) C 1 0.00000 3.25907 57. RY*( 17) C 1 0.00000 3.36419 58. RY*( 18) C 1 0.00000 2.79437 59. RY*( 19) C 1 0.00000 3.57482 60. RY*( 20) C 1 0.00000 3.67189 61. RY*( 21) C 1 0.00000 3.98393 62. RY*( 22) C 1 0.00000 3.54350 63. RY*( 23) C 1 0.00000 3.50363 64. RY*( 24) C 1 0.00001 3.53271 65. RY*( 25) C 1 0.00000 3.46758 66. RY*( 1) C 2 0.01453 1.23324 67. RY*( 2) C 2 0.00496 1.78638 68. RY*( 3) C 2 0.00312 2.32329 69. RY*( 4) C 2 0.00127 3.53256 70. RY*( 5) C 2 0.00095 1.51610 71. RY*( 6) C 2 0.00043 3.16262 72. RY*( 7) C 2 0.00029 2.32533 73. RY*( 8) C 2 0.00028 3.83879 74. RY*( 9) C 2 0.00019 2.51708 75. RY*( 10) C 2 0.00005 2.46527 76. RY*( 11) C 2 0.00004 3.09923 77. RY*( 12) C 2 0.00001 2.47109 78. RY*( 13) C 2 0.00000 2.41815 79. RY*( 14) C 2 0.00000 2.84636 80. RY*( 15) C 2 0.00000 3.95922 81. RY*( 16) C 2 0.00000 1.90305 82. RY*( 17) C 2 0.00000 4.02798 83. RY*( 18) C 2 0.00001 2.76175 84. RY*( 19) C 2 0.00000 3.41321 85. RY*( 20) C 2 0.00000 3.50153 86. RY*( 21) C 2 0.00000 3.71452 87. RY*( 22) C 2 0.00000 3.65306 88. RY*( 23) C 2 0.00000 3.64124 89. RY*( 24) C 2 0.00001 4.65875 90. RY*( 25) C 2 0.00000 4.93054 91. RY*( 1) N 3 0.00376 0.75691 92. RY*( 2) N 3 0.00332 1.51029 93. RY*( 3) N 3 0.00136 2.60340 94. RY*( 4) N 3 0.00056 2.39320 95. RY*( 5) N 3 0.00034 2.76555 96. RY*( 6) N 3 0.00027 2.18098 97. RY*( 7) N 3 0.00022 2.77461 98. RY*( 8) N 3 0.00012 2.46622 99. RY*( 9) N 3 0.00011 2.27358 100. RY*( 10) N 3 0.00010 2.97490 101. RY*( 11) N 3 0.00008 4.35498 102. RY*( 12) N 3 0.00003 4.24115 103. RY*( 13) N 3 0.00001 8.12414 104. RY*( 14) N 3 0.00001 4.00666 105. RY*( 15) N 3 0.00002 5.03184 106. RY*( 16) N 3 0.00001 4.88933 107. RY*( 17) N 3 0.00001 5.16393 108. RY*( 18) N 3 0.00000 4.81864 109. RY*( 19) N 3 0.00000 4.41226 110. RY*( 20) N 3 0.00000 4.65750 111. RY*( 21) N 3 0.00000 4.58436 112. RY*( 22) N 3 0.00000 4.46485 113. RY*( 23) N 3 0.00000 4.34390 114. RY*( 24) N 3 0.00000 4.47731 115. RY*( 25) N 3 0.00000 3.19579 116. RY*( 1) C 4 0.00585 1.82317 117. RY*( 2) C 4 0.00452 1.91834 118. RY*( 3) C 4 0.00286 1.02097 119. RY*( 4) C 4 0.00153 3.36924 120. RY*( 5) C 4 0.00109 2.55100 121. RY*( 6) C 4 0.00071 2.18298 122. RY*( 7) C 4 0.00067 1.81204 123. RY*( 8) C 4 0.00040 3.12373 124. RY*( 9) C 4 0.00020 2.75811 125. RY*( 10) C 4 0.00013 2.78579 126. RY*( 11) C 4 0.00009 4.57359 127. RY*( 12) C 4 0.00007 3.51400 128. RY*( 13) C 4 0.00006 1.91140 129. RY*( 14) C 4 0.00003 2.52473 130. RY*( 15) C 4 0.00001 3.52309 131. RY*( 16) C 4 0.00001 2.24268 132. RY*( 17) C 4 0.00002 3.73422 133. RY*( 18) C 4 0.00000 4.36720 134. RY*( 19) C 4 0.00000 3.29531 135. RY*( 20) C 4 0.00001 3.47795 136. RY*( 21) C 4 0.00001 3.67869 137. RY*( 22) C 4 0.00000 3.27575 138. RY*( 23) C 4 0.00000 3.34599 139. RY*( 24) C 4 0.00001 5.06042 140. RY*( 25) C 4 0.00000 2.32657 141. RY*( 1) C 5 0.00465 1.82562 142. RY*( 2) C 5 0.00186 2.39748 143. RY*( 3) C 5 0.00131 2.75820 144. RY*( 4) C 5 0.00115 0.60782 145. RY*( 5) C 5 0.00058 2.38571 146. RY*( 6) C 5 0.00040 3.16420 147. RY*( 7) C 5 0.00023 1.72554 148. RY*( 8) C 5 0.00016 1.31049 149. RY*( 9) C 5 0.00016 2.31955 150. RY*( 10) C 5 0.00009 3.00257 151. RY*( 11) C 5 0.00008 2.80855 152. RY*( 12) C 5 0.00004 3.32253 153. RY*( 13) C 5 0.00001 1.32096 154. RY*( 14) C 5 0.00001 3.91975 155. RY*( 15) C 5 0.00002 3.89825 156. RY*( 16) C 5 0.00000 3.16426 157. RY*( 17) C 5 0.00001 3.28864 158. RY*( 18) C 5 0.00000 4.37964 159. RY*( 19) C 5 0.00000 3.31612 160. RY*( 20) C 5 0.00000 3.48591 161. RY*( 21) C 5 0.00001 3.44465 162. RY*( 22) C 5 0.00000 3.38263 163. RY*( 23) C 5 0.00000 3.45904 164. RY*( 24) C 5 0.00001 5.15960 165. RY*( 25) C 5 0.00001 2.15928 166. RY*( 1) C 6 0.00450 1.81157 167. RY*( 2) C 6 0.00187 1.85022 168. RY*( 3) C 6 0.00126 0.60835 169. RY*( 4) C 6 0.00113 2.26591 170. RY*( 5) C 6 0.00057 3.00112 171. RY*( 6) C 6 0.00056 1.69364 172. RY*( 7) C 6 0.00031 2.17787 173. RY*( 8) C 6 0.00028 2.72670 174. RY*( 9) C 6 0.00009 2.82282 175. RY*( 10) C 6 0.00008 2.27611 176. RY*( 11) C 6 0.00005 2.20379 177. RY*( 12) C 6 0.00002 2.00205 178. RY*( 13) C 6 0.00002 2.72532 179. RY*( 14) C 6 0.00000 3.32134 180. RY*( 15) C 6 0.00001 3.47710 181. RY*( 16) C 6 0.00000 3.62368 182. RY*( 17) C 6 0.00000 4.28126 183. RY*( 18) C 6 0.00000 2.88410 184. RY*( 19) C 6 0.00000 3.11150 185. RY*( 20) C 6 0.00000 3.55480 186. RY*( 21) C 6 0.00000 3.43684 187. RY*( 22) C 6 0.00000 3.39628 188. RY*( 23) C 6 0.00000 3.38861 189. RY*( 24) C 6 0.00000 4.68722 190. RY*( 25) C 6 0.00001 2.70594 191. RY*( 1) C 7 0.00535 1.42248 192. RY*( 2) C 7 0.00265 2.22575 193. RY*( 3) C 7 0.00219 2.22279 194. RY*( 4) C 7 0.00103 2.59910 195. RY*( 5) C 7 0.00085 0.87546 196. RY*( 6) C 7 0.00057 3.69349 197. RY*( 7) C 7 0.00048 2.61327 198. RY*( 8) C 7 0.00020 2.83148 199. RY*( 9) C 7 0.00012 4.13638 200. RY*( 10) C 7 0.00012 3.47997 201. RY*( 11) C 7 0.00006 3.44037 202. RY*( 12) C 7 0.00003 3.11518 203. RY*( 13) C 7 0.00003 4.13237 204. RY*( 14) C 7 0.00002 3.70236 205. RY*( 15) C 7 0.00000 4.58449 206. RY*( 16) C 7 0.00000 2.85055 207. RY*( 17) C 7 0.00001 3.68255 208. RY*( 18) C 7 0.00000 2.12726 209. RY*( 19) C 7 0.00000 3.33915 210. RY*( 20) C 7 0.00000 3.63702 211. RY*( 21) C 7 0.00001 3.90790 212. RY*( 22) C 7 0.00000 3.38758 213. RY*( 23) C 7 0.00000 3.52964 214. RY*( 24) C 7 0.00000 4.47381 215. RY*( 25) C 7 0.00000 2.48171 216. RY*( 1) C 8 0.00481 1.76308 217. RY*( 2) C 8 0.00211 1.73087 218. RY*( 3) C 8 0.00127 0.63589 219. RY*( 4) C 8 0.00121 2.61651 220. RY*( 5) C 8 0.00069 3.01479 221. RY*( 6) C 8 0.00059 1.09322 222. RY*( 7) C 8 0.00032 3.25859 223. RY*( 8) C 8 0.00026 2.10630 224. RY*( 9) C 8 0.00009 2.66952 225. RY*( 10) C 8 0.00007 2.54477 226. RY*( 11) C 8 0.00005 3.44743 227. RY*( 12) C 8 0.00003 2.67330 228. RY*( 13) C 8 0.00001 2.99452 229. RY*( 14) C 8 0.00000 3.26904 230. RY*( 15) C 8 0.00000 4.43431 231. RY*( 16) C 8 0.00001 3.81919 232. RY*( 17) C 8 0.00001 1.07474 233. RY*( 18) C 8 0.00000 2.21452 234. RY*( 19) C 8 0.00000 3.22585 235. RY*( 20) C 8 0.00000 3.59547 236. RY*( 21) C 8 0.00000 3.35271 237. RY*( 22) C 8 0.00000 3.35046 238. RY*( 23) C 8 0.00000 3.45750 239. RY*( 24) C 8 0.00000 4.49308 240. RY*( 25) C 8 0.00001 3.57761 241. RY*( 1) C 9 0.00432 1.94852 242. RY*( 2) C 9 0.00212 2.02164 243. RY*( 3) C 9 0.00117 0.67086 244. RY*( 4) C 9 0.00111 2.80646 245. RY*( 5) C 9 0.00064 2.47482 246. RY*( 6) C 9 0.00035 3.27721 247. RY*( 7) C 9 0.00021 2.55625 248. RY*( 8) C 9 0.00016 1.83915 249. RY*( 9) C 9 0.00012 3.05977 250. RY*( 10) C 9 0.00012 1.32936 251. RY*( 11) C 9 0.00007 3.23739 252. RY*( 12) C 9 0.00003 2.92426 253. RY*( 13) C 9 0.00002 3.62844 254. RY*( 14) C 9 0.00003 3.80644 255. RY*( 15) C 9 0.00002 3.82448 256. RY*( 16) C 9 0.00001 2.14431 257. RY*( 17) C 9 0.00001 1.19216 258. RY*( 18) C 9 0.00000 4.29433 259. RY*( 19) C 9 0.00000 3.34668 260. RY*( 20) C 9 0.00000 3.44626 261. RY*( 21) C 9 0.00000 3.51575 262. RY*( 22) C 9 0.00000 3.44169 263. RY*( 23) C 9 0.00000 3.42351 264. RY*( 24) C 9 0.00000 4.84895 265. RY*( 25) C 9 0.00000 3.31262 266. RY*( 1) H 10 0.00088 1.36327 267. RY*( 2) H 10 0.00021 2.79206 268. RY*( 3) H 10 0.00016 2.04437 269. RY*( 4) H 10 0.00009 2.96657 270. RY*( 5) H 10 0.00006 4.32109 271. RY*( 6) H 10 0.00006 3.39161 272. RY*( 7) H 10 0.00002 3.30187 273. RY*( 8) H 10 0.00001 4.44557 274. RY*( 9) H 10 0.00001 4.83157 275. RY*( 10) H 10 0.00001 3.79300 276. RY*( 11) H 10 0.00001 3.75681 277. RY*( 12) H 10 0.00001 4.51626 278. RY*( 13) H 10 0.00000 3.49221 279. RY*( 1) H 11 0.00087 0.93859 280. RY*( 2) H 11 0.00023 2.69082 281. RY*( 3) H 11 0.00020 1.79037 282. RY*( 4) H 11 0.00013 2.08748 283. RY*( 5) H 11 0.00004 4.38849 284. RY*( 6) H 11 0.00002 4.26302 285. RY*( 7) H 11 0.00001 3.57909 286. RY*( 8) H 11 0.00002 3.77480 287. RY*( 9) H 11 0.00000 4.13765 288. RY*( 10) H 11 0.00000 3.58788 289. RY*( 11) H 11 0.00001 3.92764 290. RY*( 12) H 11 0.00000 4.32753 291. RY*( 13) H 11 0.00000 3.90098 292. RY*( 1) O 12 0.00182 0.94014 293. RY*( 2) O 12 0.00120 1.33131 294. RY*( 3) O 12 0.00017 2.77713 295. RY*( 4) O 12 0.00007 3.05404 296. RY*( 5) O 12 0.00004 3.03551 297. RY*( 6) O 12 0.00004 2.55916 298. RY*( 7) O 12 0.00003 3.46050 299. RY*( 8) O 12 0.00000 3.90291 300. RY*( 9) O 12 0.00000 9.53155 301. RY*( 10) O 12 0.00000 6.09258 302. RY*( 11) O 12 0.00000 2.31253 303. RY*( 12) O 12 0.00000 6.29296 304. RY*( 13) O 12 0.00000 4.31636 305. RY*( 14) O 12 0.00000 6.10702 306. RY*( 15) O 12 0.00000 2.63692 307. RY*( 16) O 12 0.00000 6.50661 308. RY*( 17) O 12 0.00000 3.97060 309. RY*( 18) O 12 0.00000 6.48686 310. RY*( 19) O 12 0.00000 5.49857 311. RY*( 20) O 12 0.00000 5.37052 312. RY*( 21) O 12 0.00000 5.48775 313. RY*( 22) O 12 0.00000 5.39577 314. RY*( 23) O 12 0.00000 5.47352 315. RY*( 24) O 12 0.00000 5.46047 316. RY*( 25) O 12 0.00000 5.88036 317. RY*( 1) H 13 0.00225 1.52585 318. RY*( 2) H 13 0.00133 1.92693 319. RY*( 3) H 13 0.00078 0.70036 320. RY*( 4) H 13 0.00032 2.20043 321. RY*( 5) H 13 0.00005 3.63489 322. RY*( 6) H 13 0.00000 4.03433 323. RY*( 7) H 13 0.00000 3.65065 324. RY*( 8) H 13 0.00001 3.51324 325. RY*( 9) H 13 0.00001 3.91430 326. RY*( 10) H 13 0.00001 3.42356 327. RY*( 11) H 13 0.00001 3.81349 328. RY*( 12) H 13 0.00001 4.22083 329. RY*( 13) H 13 0.00001 3.71195 330. RY*( 1) H 14 0.00107 0.94011 331. RY*( 2) H 14 0.00026 1.62013 332. RY*( 3) H 14 0.00022 2.66742 333. RY*( 4) H 14 0.00012 2.03919 334. RY*( 5) H 14 0.00005 4.26019 335. RY*( 6) H 14 0.00003 3.97474 336. RY*( 7) H 14 0.00001 3.71054 337. RY*( 8) H 14 0.00001 3.51083 338. RY*( 9) H 14 0.00000 4.11846 339. RY*( 10) H 14 0.00000 4.15548 340. RY*( 11) H 14 0.00001 3.78683 341. RY*( 12) H 14 0.00000 3.66246 342. RY*( 13) H 14 0.00001 4.63130 343. RY*( 1) H 15 0.00077 1.37057 344. RY*( 2) H 15 0.00023 2.60225 345. RY*( 3) H 15 0.00020 1.81742 346. RY*( 4) H 15 0.00010 2.13459 347. RY*( 5) H 15 0.00005 4.33570 348. RY*( 6) H 15 0.00003 3.50345 349. RY*( 7) H 15 0.00001 4.28504 350. RY*( 8) H 15 0.00000 3.80757 351. RY*( 9) H 15 0.00001 4.55138 352. RY*( 10) H 15 0.00001 3.56716 353. RY*( 11) H 15 0.00000 3.93430 354. RY*( 12) H 15 0.00000 4.20210 355. RY*( 13) H 15 0.00000 3.54853 356. RY*( 1) H 16 0.00182 0.56592 357. RY*( 2) H 16 0.00074 1.65528 358. RY*( 3) H 16 0.00030 2.04269 359. RY*( 4) H 16 0.00021 2.16269 360. RY*( 5) H 16 0.00006 4.03880 361. RY*( 6) H 16 0.00003 3.79602 362. RY*( 7) H 16 0.00002 4.72714 363. RY*( 8) H 16 0.00002 3.72187 364. RY*( 9) H 16 0.00002 3.43398 365. RY*( 10) H 16 0.00000 4.14934 366. RY*( 11) H 16 0.00000 4.39709 367. RY*( 12) H 16 0.00001 3.55561 368. RY*( 13) H 16 0.00000 5.40005 369. RY*( 1) O 17 0.00182 1.40615 370. RY*( 2) O 17 0.00149 1.21522 371. RY*( 3) O 17 0.00022 1.87735 372. RY*( 4) O 17 0.00018 2.35521 373. RY*( 5) O 17 0.00010 2.62383 374. RY*( 6) O 17 0.00007 1.98540 375. RY*( 7) O 17 0.00008 5.18396 376. RY*( 8) O 17 0.00003 2.73207 377. RY*( 9) O 17 0.00000 6.30688 378. RY*( 10) O 17 0.00000 6.09277 379. RY*( 11) O 17 0.00001 4.05235 380. RY*( 12) O 17 0.00000 6.16632 381. RY*( 13) O 17 0.00000 1.63304 382. RY*( 14) O 17 0.00000 6.21078 383. RY*( 15) O 17 0.00000 4.11102 384. RY*( 16) O 17 0.00000 6.42498 385. RY*( 17) O 17 0.00000 3.88801 386. RY*( 18) O 17 0.00000 6.24166 387. RY*( 19) O 17 0.00000 5.40563 388. RY*( 20) O 17 0.00000 5.23014 389. RY*( 21) O 17 0.00000 5.55757 390. RY*( 22) O 17 0.00000 5.53464 391. RY*( 23) O 17 0.00000 5.26526 392. RY*( 24) O 17 0.00000 5.79832 393. RY*( 25) O 17 0.00000 5.47634 394. RY*( 1) H 18 0.00072 0.55434 395. RY*( 2) H 18 0.00032 1.50330 396. RY*( 3) H 18 0.00014 2.39116 397. RY*( 4) H 18 0.00013 2.92755 398. RY*( 5) H 18 0.00007 3.82755 399. RY*( 6) H 18 0.00004 2.79364 400. RY*( 7) H 18 0.00000 4.07580 401. RY*( 8) H 18 0.00001 3.58998 402. RY*( 9) H 18 0.00000 3.31382 403. RY*( 10) H 18 0.00000 3.98462 404. RY*( 11) H 18 0.00000 3.93883 405. RY*( 12) H 18 0.00000 4.02781 406. RY*( 13) H 18 0.00000 4.11887 407. RY*( 1) H 19 0.00089 0.72473 408. RY*( 2) H 19 0.00023 1.75831 409. RY*( 3) H 19 0.00013 3.76269 410. RY*( 4) H 19 0.00010 2.98494 411. RY*( 5) H 19 0.00007 2.84203 412. RY*( 6) H 19 0.00003 1.90285 413. RY*( 7) H 19 0.00002 3.95355 414. RY*( 8) H 19 0.00000 3.84270 415. RY*( 9) H 19 0.00000 3.95818 416. RY*( 10) H 19 0.00000 4.07728 417. RY*( 11) H 19 0.00001 3.34527 418. RY*( 12) H 19 0.00000 3.91734 419. RY*( 13) H 19 0.00000 4.19894 420. RY*( 1) H 20 0.00061 0.77206 421. RY*( 2) H 20 0.00024 1.40359 422. RY*( 3) H 20 0.00013 2.27547 423. RY*( 4) H 20 0.00012 2.60884 424. RY*( 5) H 20 0.00006 3.72927 425. RY*( 6) H 20 0.00002 3.58568 426. RY*( 7) H 20 0.00000 4.22995 427. RY*( 8) H 20 0.00000 3.72393 428. RY*( 9) H 20 0.00000 3.47331 429. RY*( 10) H 20 0.00000 4.02763 430. RY*( 11) H 20 0.00001 4.13252 431. RY*( 12) H 20 0.00000 3.43535 432. RY*( 13) H 20 0.00001 3.69472 433. BD*( 1) C 1 - C 2 0.05932 0.40684 434. BD*( 1) C 1 - H 18 0.00498 0.42685 435. BD*( 1) C 1 - H 19 0.00296 0.44910 436. BD*( 1) C 1 - H 20 0.00501 0.42578 437. BD*( 1) C 2 - N 3 0.07758 0.49388 438. BD*( 1) C 2 - O 17 0.01325 0.68674 439. BD*( 2) C 2 - O 17 0.25981 0.05824 436(v),434(v),370(g),68(g) 70(g),443(r) 440. BD*( 1) N 3 - C 4 0.03044 0.45648 441. BD*( 1) N 3 - H 16 0.01426 0.45974 442. BD*( 1) C 4 - C 5 0.02005 0.59380 443. BD*( 2) C 4 - C 5 0.40411 0.04986 448(v),453(v),144(g),439(r) 91(v),168(v) 444. BD*( 1) C 4 - C 9 0.02304 0.59540 445. BD*( 1) C 5 - C 6 0.01109 0.59988 446. BD*( 1) C 5 - H 15 0.01375 0.47307 447. BD*( 1) C 6 - C 7 0.02845 0.59890 448. BD*( 2) C 6 - C 7 0.39170 0.05184 443(v),453(v),168(g),195(g) 292(v) 449. BD*( 1) C 6 - H 14 0.01350 0.46952 450. BD*( 1) C 7 - C 8 0.02567 0.60297 451. BD*( 1) C 7 - O 12 0.02269 0.42683 452. BD*( 1) C 8 - C 9 0.01088 0.61898 453. BD*( 2) C 8 - C 9 0.33468 0.06618 448(v),443(v),218(g),243(g) 454. BD*( 1) C 8 - H 11 0.01257 0.49365 455. BD*( 1) C 9 - H 10 0.01382 0.52718 456. BD*( 1) O 12 - H 13 0.00664 0.48867 ------------------------------- Total Lewis 78.05872 ( 97.5734%) Valence non-Lewis 1.80026 ( 2.2503%) Rydberg non-Lewis 0.14102 ( 0.1763%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-11\SP\RM062X\CC-pVTZ\C8H9N1O2\ZDANOVSKAIA\27-May-20 16\0\\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\6. Acetaminophen NBO (C8H9O2N)\\0,1\C\C,1,1.5137561\N,2,1.3689623,1, 113.5851\C,3,1.4098881,2,128.82803,1,177.64097,0\C,4,1.391509,3,117.46 622,2,-177.87832,0\C,5,1.3844317,4,121.0296,3,-179.96291,0\C,6,1.38777 29,5,119.89152,4,-0.0086134,0\C,7,1.3873457,6,119.33683,5,0.0469077,0\ C,4,1.3949169,5,118.90162,6,-0.0494728,0\H,9,1.0764606,4,119.74753,5,- 179.95744,0\H,8,1.0810053,9,120.36492,4,179.98227,0\O,7,1.3634295,8,11 7.87776,9,179.98435,0\H,12,0.9603345,7,109.554,8,-179.90066,0\H,6,1.08 34223,7,120.22537,8,-179.98741,0\H,5,1.083438,4,119.71324,9,-179.99185 ,0\H,3,1.0062819,4,115.12785,5,0.3820241,0\O,2,1.2108422,3,124.07592,4 ,-1.5289755,0\H,1,1.0897403,2,111.521,3,48.389225,0\H,1,1.0847236,2,10 8.41868,3,169.35737,0\H,1,1.0905878,2,109.72397,3,-71.582371,0\\Versio n=EM64L-G09RevD.01\State=1-A\HF=-515.4682796\RMSD=9.994e-09\Dipole=1.6 606371,0.0120672,-0.8750833\Quadrupole=-0.5801154,-4.6148944,5.1950099 ,0.1514412,0.7894889,0.2004919\PG=C01 [X(C8H9N1O2)]\\@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 31 minutes 54.9 seconds. File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 15:11:00 2016.