Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567450/Gau-23709.inp" -scrdir="/scratch/webmo-5066/567450/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23710. 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 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %MEM=12GB ---------------------------------------------------------------- #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; ---------------- C8H6O3 piperonal ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 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 3 B7 4 A6 5 D5 0 O 1 B8 2 A7 3 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 C 5 B11 6 A10 7 D9 0 O 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 H 4 B14 3 A13 8 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4201 B2 1.36511 B3 1.36432 B4 1.40623 B5 1.38648 B6 1.39754 B7 1.39366 B8 1.42632 B9 1.07945 B10 1.0828 B11 1.47504 B12 1.20331 B13 1.10663 B14 1.08039 B15 1.09281 B16 1.08765 A1 106.16908 A2 128.84637 A3 116.37266 A4 121.52605 A5 121.46941 A6 122.00074 A7 107.35731 A8 121.34067 A9 119.51645 A10 119.14617 A11 124.49768 A12 114.69802 A13 123.24175 A14 109.70162 A15 109.63301 D1 -173.26295 D2 -178.49412 D3 0.18773 D4 -0.05158 D5 -0.13491 D6 -12.8707 D7 -179.73302 D8 179.74379 D9 179.9616 D10 -179.83896 D11 0.20245 D12 179.6676 D13 105.66133 D14 -131.53227 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.420099 3 6 0 1.311114 0.000000 1.800246 4 6 0 1.839158 -0.124654 3.052045 5 6 0 3.240398 -0.056174 3.148590 6 6 0 4.035911 0.132027 2.028737 7 6 0 3.480690 0.261151 0.752741 8 6 0 2.112803 0.188016 0.675866 9 8 0 1.327161 0.303246 -0.425512 10 1 0 4.085331 0.411446 -0.128756 11 1 0 5.110958 0.177508 2.149838 12 6 0 3.880743 -0.187067 4.470927 13 8 0 3.285189 -0.355360 5.502894 14 1 0 4.985155 -0.118075 4.458730 15 1 0 1.236613 -0.265727 3.937645 16 1 0 -0.277736 -0.990642 -0.368410 17 1 0 -0.679231 0.766860 -0.365443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420099 0.000000 3 C 2.227084 1.365112 0.000000 4 C 3.565533 2.461969 1.364321 0.000000 5 C 4.518512 3.673011 2.354426 1.406230 0.000000 6 C 4.519047 4.083681 2.737546 2.436959 1.386482 7 C 3.570717 3.553698 2.423329 2.851363 2.428688 8 C 2.226226 2.247925 1.393659 2.412234 2.728637 9 O 1.426316 2.293381 2.246378 3.540995 4.069873 10 H 4.108016 4.388413 3.403912 3.930674 3.416662 11 H 5.547540 5.165841 3.820018 3.407338 2.133333 12 C 5.923204 4.939910 3.710866 2.487004 1.475042 13 O 6.418769 5.252425 4.211040 2.854976 2.373661 14 H 6.689244 5.839434 4.536524 3.446171 2.182768 15 H 4.135803 2.817421 2.155142 1.080393 2.163717 16 H 1.092811 2.063316 2.865115 4.114692 5.061599 17 H 1.087648 2.058541 3.039697 4.337777 5.328161 6 7 8 9 10 6 C 0.000000 7 C 1.397537 0.000000 8 C 2.351965 1.371996 0.000000 9 O 3.659233 2.455145 1.357772 0.000000 10 H 2.176073 1.079452 2.142010 2.776198 0.000000 11 H 1.082801 2.148639 3.340903 4.578794 2.509706 12 C 2.467831 3.766410 4.203425 5.544033 4.642969 13 O 3.587603 4.793982 4.996994 6.278028 5.739660 14 H 2.620778 4.017658 4.759638 6.116719 4.704795 15 H 3.411482 3.931551 3.407755 4.401031 5.010926 16 H 5.061053 4.117005 2.862590 2.062305 4.589078 17 H 5.326132 4.337167 3.035595 2.060135 4.783659 11 12 13 14 15 11 H 0.000000 12 C 2.652131 0.000000 13 O 3.854915 1.203313 0.000000 14 H 2.331132 1.106632 2.009096 0.000000 15 H 4.289902 2.698518 2.579671 3.787466 0.000000 16 H 6.061696 6.431008 6.897118 7.194489 4.621782 17 H 6.340367 6.715193 7.170313 7.492731 4.822164 16 17 16 H 0.000000 17 H 1.802782 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.894742 -0.683255 0.102500 2 8 0 1.725988 -1.471057 -0.070887 3 6 0 0.672721 -0.603853 -0.024868 4 6 0 -0.663354 -0.879923 -0.017071 5 6 0 -1.529912 0.227412 0.002132 6 6 0 -1.045966 1.526676 0.008623 7 6 0 0.325644 1.794389 -0.002561 8 6 0 1.156894 0.702976 -0.017206 9 8 0 2.514062 0.682588 -0.052200 10 1 0 0.718886 2.799663 -0.001102 11 1 0 -1.749938 2.349249 0.024601 12 6 0 -2.987840 0.003761 0.015411 13 8 0 -3.511155 -1.079799 0.014039 14 1 0 -3.597249 0.927413 0.026458 15 1 0 -1.060591 -1.884578 -0.028013 16 1 0 3.294076 -0.833035 1.108648 17 1 0 3.626073 -0.941668 -0.659967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8983172 0.7577272 0.6034799 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 0.1533000000D+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 **** 3 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 **** 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 0.1533000000D+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 **** 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 0.8236000000D+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 **** 13 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 **** 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 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 475 symmetry adapted cartesian basis functions of A symmetry. There are 414 symmetry adapted basis functions of A symmetry. 414 basis functions, 674 primitive gaussians, 475 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 576.1556089078 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 414 RedAO= T EigKep= 3.60D-05 NBF= 414 NBsUse= 414 1.00D-06 EigRej= -1.00D+00 NBFU= 414 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) = -534.095516751 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0054 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.68821 -19.68347 -19.62176 -10.67392 -10.62814 Alpha occ. eigenvalues -- -10.62631 -10.62013 -10.56683 -10.56480 -10.56238 Alpha occ. eigenvalues -- -10.56013 -1.27699 -1.17966 -1.17381 -0.99025 Alpha occ. eigenvalues -- -0.88929 -0.87324 -0.79876 -0.74442 -0.73060 Alpha occ. eigenvalues -- -0.67938 -0.62688 -0.62472 -0.61418 -0.58054 Alpha occ. eigenvalues -- -0.53937 -0.53161 -0.52214 -0.49673 -0.49439 Alpha occ. eigenvalues -- -0.48739 -0.47483 -0.46841 -0.46355 -0.42950 Alpha occ. eigenvalues -- -0.39871 -0.33461 -0.32260 -0.28387 Alpha virt. eigenvalues -- -0.02770 0.01415 0.07339 0.07725 0.08234 Alpha virt. eigenvalues -- 0.10149 0.11649 0.12194 0.12306 0.13672 Alpha virt. eigenvalues -- 0.15792 0.19584 0.19861 0.21973 0.23243 Alpha virt. eigenvalues -- 0.25987 0.27021 0.28670 0.30592 0.31265 Alpha virt. eigenvalues -- 0.32176 0.33142 0.34461 0.34831 0.35550 Alpha virt. eigenvalues -- 0.36696 0.38133 0.38472 0.39117 0.40458 Alpha virt. eigenvalues -- 0.41835 0.42349 0.43466 0.43865 0.44243 Alpha virt. eigenvalues -- 0.44624 0.46003 0.46394 0.47116 0.48565 Alpha virt. eigenvalues -- 0.48815 0.49690 0.51332 0.52683 0.52794 Alpha virt. eigenvalues -- 0.54926 0.55893 0.57085 0.58514 0.60161 Alpha virt. eigenvalues -- 0.61036 0.62489 0.64018 0.65669 0.66674 Alpha virt. eigenvalues -- 0.67036 0.67546 0.71046 0.71482 0.73718 Alpha virt. eigenvalues -- 0.74851 0.75543 0.77641 0.79317 0.79897 Alpha virt. eigenvalues -- 0.80880 0.82783 0.83439 0.84295 0.86340 Alpha virt. eigenvalues -- 0.86868 0.89086 0.90147 0.90390 0.91445 Alpha virt. eigenvalues -- 0.92293 0.93672 0.95209 0.97118 0.98549 Alpha virt. eigenvalues -- 1.00270 1.00803 1.02612 1.04777 1.05488 Alpha virt. eigenvalues -- 1.07621 1.09260 1.09354 1.10936 1.11345 Alpha virt. eigenvalues -- 1.14042 1.16115 1.16671 1.17223 1.19291 Alpha virt. eigenvalues -- 1.20296 1.23261 1.25474 1.27134 1.27654 Alpha virt. eigenvalues -- 1.28560 1.30051 1.31208 1.31477 1.32488 Alpha virt. eigenvalues -- 1.34904 1.35736 1.36747 1.39384 1.41346 Alpha virt. eigenvalues -- 1.42098 1.43175 1.44886 1.48461 1.50001 Alpha virt. eigenvalues -- 1.50671 1.52774 1.57059 1.58770 1.60462 Alpha virt. eigenvalues -- 1.64239 1.69899 1.73846 1.75700 1.77234 Alpha virt. eigenvalues -- 1.78042 1.79740 1.83667 1.87213 1.92515 Alpha virt. eigenvalues -- 1.93192 1.94567 1.97200 1.98991 1.99202 Alpha virt. eigenvalues -- 2.04194 2.05469 2.05878 2.09186 2.12393 Alpha virt. eigenvalues -- 2.14342 2.16148 2.18594 2.20702 2.21596 Alpha virt. eigenvalues -- 2.22799 2.26551 2.27256 2.28761 2.29107 Alpha virt. eigenvalues -- 2.31279 2.31667 2.32365 2.36632 2.39784 Alpha virt. eigenvalues -- 2.40549 2.42311 2.44595 2.45015 2.46605 Alpha virt. eigenvalues -- 2.48556 2.52632 2.53298 2.54858 2.56462 Alpha virt. eigenvalues -- 2.57068 2.59435 2.65047 2.65667 2.67061 Alpha virt. eigenvalues -- 2.67444 2.69267 2.70028 2.71168 2.71457 Alpha virt. eigenvalues -- 2.74352 2.76082 2.78833 2.79185 2.80268 Alpha virt. eigenvalues -- 2.81737 2.84771 2.86494 2.86676 2.88185 Alpha virt. eigenvalues -- 2.88956 2.90125 2.93459 2.94114 2.94743 Alpha virt. eigenvalues -- 2.94951 2.97138 2.98823 2.99832 3.00761 Alpha virt. eigenvalues -- 3.00791 3.02340 3.03820 3.04889 3.05765 Alpha virt. eigenvalues -- 3.07178 3.08225 3.08726 3.09987 3.10674 Alpha virt. eigenvalues -- 3.12226 3.12896 3.15096 3.16618 3.17715 Alpha virt. eigenvalues -- 3.18295 3.20143 3.20792 3.21177 3.23307 Alpha virt. eigenvalues -- 3.25378 3.25915 3.26857 3.27653 3.30209 Alpha virt. eigenvalues -- 3.32032 3.33085 3.35106 3.37854 3.38614 Alpha virt. eigenvalues -- 3.39446 3.40463 3.40901 3.43136 3.43393 Alpha virt. eigenvalues -- 3.44684 3.46103 3.47215 3.49985 3.51482 Alpha virt. eigenvalues -- 3.52138 3.53008 3.54249 3.54961 3.61514 Alpha virt. eigenvalues -- 3.62733 3.65069 3.65104 3.66245 3.67270 Alpha virt. eigenvalues -- 3.68330 3.69238 3.70497 3.72177 3.74219 Alpha virt. eigenvalues -- 3.76813 3.78993 3.82028 3.82653 3.85300 Alpha virt. eigenvalues -- 3.86188 3.86673 3.87951 3.89108 3.91646 Alpha virt. eigenvalues -- 3.96311 3.97641 3.97714 3.99605 4.01131 Alpha virt. eigenvalues -- 4.03497 4.04839 4.07142 4.09920 4.11750 Alpha virt. eigenvalues -- 4.12428 4.14251 4.16407 4.17866 4.18147 Alpha virt. eigenvalues -- 4.18738 4.20906 4.22722 4.23792 4.26037 Alpha virt. eigenvalues -- 4.28476 4.30690 4.32261 4.34657 4.35612 Alpha virt. eigenvalues -- 4.37682 4.41279 4.42679 4.44950 4.49662 Alpha virt. eigenvalues -- 4.50644 4.55465 4.58455 4.64556 4.67422 Alpha virt. eigenvalues -- 4.68694 4.69383 4.70668 4.73538 4.75929 Alpha virt. eigenvalues -- 4.79255 4.80985 4.82949 4.87507 4.88983 Alpha virt. eigenvalues -- 4.91002 4.94503 4.95771 4.97580 5.03292 Alpha virt. eigenvalues -- 5.05561 5.09664 5.11070 5.11793 5.15337 Alpha virt. eigenvalues -- 5.21504 5.25259 5.25801 5.34126 5.34784 Alpha virt. eigenvalues -- 5.38156 5.38694 5.46265 5.53631 5.55295 Alpha virt. eigenvalues -- 5.59585 5.64108 5.66999 5.67834 5.70523 Alpha virt. eigenvalues -- 5.72541 5.74091 5.78629 5.81125 5.85968 Alpha virt. eigenvalues -- 5.90804 5.91948 6.01921 6.09628 6.10081 Alpha virt. eigenvalues -- 6.15013 6.17583 6.21280 6.23006 6.33396 Alpha virt. eigenvalues -- 6.38201 6.39420 6.48758 6.53124 6.67141 Alpha virt. eigenvalues -- 6.71801 6.74131 6.78692 6.82743 6.82843 Alpha virt. eigenvalues -- 6.87291 6.98043 7.00437 7.04754 7.12197 Alpha virt. eigenvalues -- 7.13812 7.18544 7.25761 7.47831 8.40359 Alpha virt. eigenvalues -- 11.06102 11.15429 11.64105 11.86119 12.45356 Alpha virt. eigenvalues -- 12.80269 13.03476 13.61007 13.84643 15.45609 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.68821 -19.68347 -19.62176 -10.67392 -10.62814 1 1 C 1S 0.00015 0.00014 0.00000 0.97820 0.00000 2 2S 0.00094 0.00095 0.00000 0.00323 0.00004 3 3S -0.00038 -0.00037 0.00000 0.04529 -0.00002 4 4S 0.00140 0.00126 0.00007 0.02229 0.00045 5 5PX 0.00004 0.00011 0.00000 -0.00131 0.00000 6 5PY -0.00013 0.00007 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0.01683 201 9D-1 0.00894 202 9D+2 -0.00264 203 9D-2 -0.00249 204 10F 0 0.00133 205 10F+1 0.00081 206 10F-1 0.00074 207 10F+2 0.00052 208 10F-2 0.00064 209 10F+3 0.00141 210 10F-3 0.00204 211 8 C 1S 1.96305 212 2S 0.80030 213 3S 0.18018 214 4S 0.18855 215 5PX 0.26111 216 5PY 0.34602 217 5PZ 0.23790 218 6PX 0.41044 219 6PY 0.51891 220 6PZ 0.48481 221 7PX 0.02716 222 7PY 0.04389 223 7PZ 0.22032 224 8D 0 0.00275 225 8D+1 0.00649 226 8D-1 0.00260 227 8D+2 0.01102 228 8D-2 0.00908 229 9D 0 0.00128 230 9D+1 0.04502 231 9D-1 0.02057 232 9D+2 0.01095 233 9D-2 0.02482 234 10F 0 0.00272 235 10F+1 0.00140 236 10F-1 0.00117 237 10F+2 0.00247 238 10F-2 0.00095 239 10F+3 0.00196 240 10F-3 0.00497 241 9 O 1S 1.96046 242 2S 0.97730 243 3S 0.24286 244 4S 0.55375 245 5PX 0.38080 246 5PY 0.39861 247 5PZ 0.50363 248 6PX 0.65529 249 6PY 0.67968 250 6PZ 0.79995 251 7PX 0.28819 252 7PY 0.31273 253 7PZ 0.45994 254 8D 0 0.00055 255 8D+1 0.00043 256 8D-1 0.00031 257 8D+2 0.00187 258 8D-2 0.00049 259 9D 0 0.00362 260 9D+1 0.00584 261 9D-1 0.00354 262 9D+2 0.01295 263 9D-2 0.00634 264 10F 0 0.00029 265 10F+1 0.00043 266 10F-1 0.00034 267 10F+2 0.00022 268 10F-2 0.00005 269 10F+3 0.00046 270 10F-3 0.00042 271 10 H 1S 0.27574 272 2S 0.47272 273 3S 0.09604 274 4PX 0.00164 275 4PY 0.00625 276 4PZ 0.00097 277 5PX 0.00564 278 5PY 0.00330 279 5PZ 0.00970 280 6D 0 0.00018 281 6D+1 0.00006 282 6D-1 0.00033 283 6D+2 0.00066 284 6D-2 0.00073 285 11 H 1S 0.27717 286 2S 0.48331 287 3S 0.09073 288 4PX 0.00349 289 4PY 0.00441 290 4PZ 0.00090 291 5PX 0.00503 292 5PY 0.00510 293 5PZ 0.00994 294 6D 0 0.00021 295 6D+1 0.00017 296 6D-1 0.00025 297 6D+2 0.00087 298 6D-2 0.00064 299 12 C 1S 1.96346 300 2S 0.81376 301 3S 0.18722 302 4S 0.31759 303 5PX 0.30959 304 5PY 0.32405 305 5PZ 0.18658 306 6PX 0.49220 307 6PY 0.40694 308 6PZ 0.37274 309 7PX 0.06821 310 7PY 0.09728 311 7PZ 0.17053 312 8D 0 0.00253 313 8D+1 0.00277 314 8D-1 0.00519 315 8D+2 0.01522 316 8D-2 0.01331 317 9D 0 0.00657 318 9D+1 0.02025 319 9D-1 0.02534 320 9D+2 0.02960 321 9D-2 0.03220 322 10F 0 0.00158 323 10F+1 0.00072 324 10F-1 0.00042 325 10F+2 0.00113 326 10F-2 0.00129 327 10F+3 0.00221 328 10F-3 0.00561 329 13 O 1S 1.96088 330 2S 0.99235 331 3S 0.24920 332 4S 0.57743 333 5PX 0.49731 334 5PY 0.43463 335 5PZ 0.34099 336 6PX 0.78331 337 6PY 0.69961 338 6PZ 0.57940 339 7PX 0.44558 340 7PY 0.32685 341 7PZ 0.37930 342 8D 0 0.00060 343 8D+1 0.00023 344 8D-1 0.00095 345 8D+2 0.00124 346 8D-2 0.00150 347 9D 0 0.00244 348 9D+1 0.00222 349 9D-1 0.00892 350 9D+2 0.00721 351 9D-2 0.00784 352 10F 0 0.00014 353 10F+1 0.00008 354 10F-1 0.00024 355 10F+2 0.00021 356 10F-2 0.00034 357 10F+3 0.00073 358 10F-3 0.00060 359 14 H 1S 0.27694 360 2S 0.48966 361 3S 0.13864 362 4PX 0.00272 363 4PY 0.00505 364 4PZ 0.00047 365 5PX 0.00822 366 5PY 0.00019 367 5PZ 0.00498 368 6D 0 0.00023 369 6D+1 0.00009 370 6D-1 0.00020 371 6D+2 0.00073 372 6D-2 0.00098 373 15 H 1S 0.27279 374 2S 0.45432 375 3S 0.09111 376 4PX 0.00181 377 4PY 0.00637 378 4PZ 0.00091 379 5PX 0.00453 380 5PY 0.00403 381 5PZ 0.00859 382 6D 0 0.00018 383 6D+1 0.00007 384 6D-1 0.00031 385 6D+2 0.00080 386 6D-2 0.00068 387 16 H 1S 0.28207 388 2S 0.50200 389 3S 0.10042 390 4PX 0.00171 391 4PY 0.00061 392 4PZ 0.00649 393 5PX 0.00426 394 5PY 0.00263 395 5PZ 0.00259 396 6D 0 0.00063 397 6D+1 0.00078 398 6D-1 0.00034 399 6D+2 0.00007 400 6D-2 0.00006 401 17 H 1S 0.28182 402 2S 0.49616 403 3S 0.08921 404 4PX 0.00394 405 4PY 0.00087 406 4PZ 0.00407 407 5PX 0.00468 408 5PY 0.00238 409 5PZ 0.00332 410 6D 0 0.00030 411 6D+1 0.00074 412 6D-1 0.00021 413 6D+2 0.00029 414 6D-2 0.00024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.536332 0.334739 -0.064349 0.006575 -0.000854 -0.000755 2 O 0.334739 7.798765 0.388880 -0.042251 0.002795 -0.000336 3 C -0.064349 0.388880 5.113381 0.363172 -0.087539 -0.045896 4 C 0.006575 -0.042251 0.363172 5.203850 0.254646 -0.074247 5 C -0.000854 0.002795 -0.087539 0.254646 5.943686 0.465901 6 C -0.000755 -0.000336 -0.045896 -0.074247 0.465901 4.975571 7 C 0.005050 0.009078 0.006977 -0.029161 -0.050691 0.460025 8 C -0.064102 -0.114262 0.289489 -0.001294 -0.052269 -0.039346 9 O 0.326567 -0.037870 -0.119938 0.011820 -0.001637 0.004308 10 H -0.000495 -0.000034 0.010380 -0.003033 0.007094 -0.042765 11 H 0.000017 0.000007 -0.001667 0.007360 -0.070291 0.426058 12 C -0.000007 -0.000078 0.017187 0.002760 0.023676 -0.028465 13 O -0.000001 -0.000001 0.005607 0.030989 -0.184410 0.003914 14 H -0.000002 0.000003 0.001151 0.023249 -0.197496 -0.005906 15 H -0.000522 0.001233 -0.029329 0.401953 -0.066866 0.005498 16 H 0.394564 -0.052618 0.005796 0.002214 -0.000104 -0.000158 17 H 0.405368 -0.033926 0.001979 -0.000663 0.000025 0.000068 7 8 9 10 11 12 1 C 0.005050 -0.064102 0.326567 -0.000495 0.000017 -0.000007 2 O 0.009078 -0.114262 -0.037870 -0.000034 0.000007 -0.000078 3 C 0.006977 0.289489 -0.119938 0.010380 -0.001667 0.017187 4 C -0.029161 -0.001294 0.011820 -0.003033 0.007360 0.002760 5 C -0.050691 -0.052269 -0.001637 0.007094 -0.070291 0.023676 6 C 0.460025 -0.039346 0.004308 -0.042765 0.426058 -0.028465 7 C 5.043457 0.393240 -0.046525 0.423533 -0.038855 0.002708 8 C 0.393240 5.046684 0.404088 -0.053465 0.008506 -0.002151 9 O -0.046525 0.404088 7.793644 0.001482 -0.000095 -0.000013 10 H 0.423533 -0.053465 0.001482 0.538930 -0.007784 0.000049 11 H -0.038855 0.008506 -0.000095 -0.007784 0.551622 0.001357 12 C 0.002708 -0.002151 -0.000013 0.000049 0.001357 4.607740 13 O -0.000462 0.000085 0.000000 0.000001 0.000101 0.748279 14 H 0.000113 -0.000339 0.000000 -0.000001 0.005959 0.501558 15 H -0.001648 0.010966 0.000015 0.000035 -0.000079 0.001482 16 H 0.002042 0.005612 -0.051936 0.000053 -0.000001 0.000001 17 H -0.000735 0.001420 -0.032601 -0.000031 0.000000 -0.000002 13 14 15 16 17 1 C -0.000001 -0.000002 -0.000522 0.394564 0.405368 2 O -0.000001 0.000003 0.001233 -0.052618 -0.033926 3 C 0.005607 0.001151 -0.029329 0.005796 0.001979 4 C 0.030989 0.023249 0.401953 0.002214 -0.000663 5 C -0.184410 -0.197496 -0.066866 -0.000104 0.000025 6 C 0.003914 -0.005906 0.005498 -0.000158 0.000068 7 C -0.000462 0.000113 -0.001648 0.002042 -0.000735 8 C 0.000085 -0.000339 0.010966 0.005612 0.001420 9 O 0.000000 0.000000 0.000015 -0.051936 -0.032601 10 H 0.000001 -0.000001 0.000035 0.000053 -0.000031 11 H 0.000101 0.005959 -0.000079 -0.000001 0.000000 12 C 0.748279 0.501558 0.001482 0.000001 -0.000002 13 O 7.755165 -0.073084 0.016151 0.000000 0.000000 14 H -0.073084 0.672094 0.001820 0.000000 0.000000 15 H 0.016151 0.001820 0.505775 0.000042 -0.000019 16 H 0.000000 0.000000 0.000042 0.679860 -0.080713 17 H 0.000000 0.000000 -0.000019 -0.080713 0.628047 Mulliken charges: 1 1 C 0.121875 2 O -0.254126 3 C 0.144721 4 C -0.157938 5 C 0.014334 6 C -0.103470 7 C -0.178146 8 C 0.167139 9 O -0.251309 10 H 0.126051 11 H 0.117784 12 C 0.123920 13 O -0.302336 14 H 0.070880 15 H 0.153495 16 H 0.095346 17 H 0.111782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329002 2 O -0.254126 3 C 0.144721 4 C -0.004444 5 C 0.014334 6 C 0.014314 7 C -0.052095 8 C 0.167139 9 O -0.251309 12 C 0.194800 13 O -0.302336 Electronic spatial extent (au): = 1750.5044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2010 Y= 2.0833 Z= 0.2809 Tot= 3.8295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.1998 YY= -61.2981 ZZ= -63.3761 XY= -10.4289 XZ= 0.7509 YZ= -0.1114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2418 YY= 1.6599 ZZ= -0.4181 XY= -10.4289 XZ= 0.7509 YZ= -0.1114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.0468 YYY= 8.2657 ZZZ= 0.0995 XYY= 3.0649 XXY= 13.4245 XXZ= 1.2289 XZZ= 5.7955 YZZ= -5.8140 YYZ= 0.1010 XYZ= -0.5192 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1703.1881 YYYY= -470.9535 ZZZZ= -71.5227 XXXY= -156.5215 XXXZ= 0.5576 YYYX= 8.2963 YYYZ= 0.1308 ZZZX= 0.5427 ZZZY= -0.3052 XXYY= -381.1544 XXZZ= -276.4843 YYZZ= -101.8834 XXYZ= 1.0198 YYXZ= 0.1031 ZZXY= 1.1711 N-N= 5.761556089078D+02 E-N=-2.399656759026D+03 KE= 5.312152638275D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.688205 29.139103 2 O -19.683473 29.138840 3 O -19.621755 29.140578 4 O -10.673923 15.974638 5 O -10.628137 15.969119 6 O -10.626308 15.965664 7 O -10.620126 15.968217 8 O -10.566832 15.965323 9 O -10.564795 15.970257 10 O -10.562383 15.966568 11 O -10.560128 15.968010 12 O -1.276995 2.307722 13 O -1.179661 2.788877 14 O -1.173809 2.693337 15 O -0.990253 1.550144 16 O -0.889291 1.724289 17 O -0.873237 1.670900 18 O -0.798759 1.733740 19 O -0.744424 1.847710 20 O -0.730598 1.672128 21 O -0.679377 1.767920 22 O -0.626884 1.389008 23 O -0.624723 1.488120 24 O -0.614177 1.613894 25 O -0.580543 1.603626 26 O -0.539372 1.974860 27 O -0.531611 1.311821 28 O -0.522142 1.855486 29 O -0.496727 1.252355 30 O -0.494392 1.862015 31 O -0.487391 2.214860 32 O -0.474828 1.884636 33 O -0.468409 1.573764 34 O -0.463550 2.225794 35 O -0.429496 1.680708 36 O -0.398706 1.546241 37 O -0.334609 2.152990 38 O -0.322602 1.317782 39 O -0.283872 1.736587 40 V -0.027702 1.615581 41 V 0.014151 1.413268 42 V 0.073391 0.529986 43 V 0.077251 0.596657 44 V 0.082336 1.665702 45 V 0.101488 0.708143 46 V 0.116489 0.613634 47 V 0.121942 0.590606 48 V 0.123062 1.420189 49 V 0.136722 1.103380 50 V 0.157919 1.004323 51 V 0.195844 1.727997 52 V 0.198612 1.548619 53 V 0.219725 0.820243 54 V 0.232434 0.981297 55 V 0.259875 1.048975 56 V 0.270206 1.227767 57 V 0.286697 0.929158 58 V 0.305917 1.398193 59 V 0.312652 1.558400 60 V 0.321761 1.184309 61 V 0.331425 1.667802 62 V 0.344613 1.445591 63 V 0.348307 1.054401 64 V 0.355496 1.601799 65 V 0.366957 1.408639 66 V 0.381329 1.128763 67 V 0.384722 1.408618 68 V 0.391172 1.969198 69 V 0.404584 2.201188 70 V 0.418352 1.183606 71 V 0.423487 1.648843 72 V 0.434665 1.169671 73 V 0.438651 1.303178 74 V 0.442433 1.426953 75 V 0.446238 1.600123 76 V 0.460026 1.520383 77 V 0.463939 1.368801 78 V 0.471160 1.182013 79 V 0.485645 1.720782 80 V 0.488150 1.665190 81 V 0.496902 1.458591 82 V 0.513324 1.270156 83 V 0.526828 1.604938 84 V 0.527939 1.512638 85 V 0.549263 1.444583 86 V 0.558927 1.883695 87 V 0.570847 1.321514 88 V 0.585143 1.320768 89 V 0.601607 1.751338 90 V 0.610363 1.416286 91 V 0.624894 1.271406 92 V 0.640183 1.881195 93 V 0.656690 1.522074 94 V 0.666738 1.576997 95 V 0.670361 1.583700 96 V 0.675463 1.383733 97 V 0.710457 1.352841 98 V 0.714815 1.602133 99 V 0.737178 2.302186 100 V 0.748509 1.589515 101 V 0.755433 1.571949 102 V 0.776415 1.706329 103 V 0.793165 1.828725 104 V 0.798974 1.657101 105 V 0.808799 1.622358 106 V 0.827834 2.075742 107 V 0.834395 1.607322 108 V 0.842946 1.657450 109 V 0.863403 1.446366 110 V 0.868683 1.583014 111 V 0.890859 1.699381 112 V 0.901469 1.743362 113 V 0.903897 1.824926 114 V 0.914452 1.968604 115 V 0.922930 1.674171 116 V 0.936720 1.773622 117 V 0.952090 1.573560 118 V 0.971182 1.757634 119 V 0.985491 1.842755 120 V 1.002700 1.557209 121 V 1.008033 2.149144 122 V 1.026122 1.586527 123 V 1.047771 1.723254 124 V 1.054880 1.961693 125 V 1.076206 1.662079 126 V 1.092598 1.867475 127 V 1.093541 1.976760 128 V 1.109360 1.740294 129 V 1.113455 2.110881 130 V 1.140425 1.892890 131 V 1.161149 1.916391 132 V 1.166706 1.908053 133 V 1.172230 2.036523 134 V 1.192911 1.910137 135 V 1.202956 2.061704 136 V 1.232612 2.266539 137 V 1.254745 2.339393 138 V 1.271336 2.051692 139 V 1.276543 2.189879 140 V 1.285601 2.174890 141 V 1.300515 2.354261 142 V 1.312076 2.238031 143 V 1.314769 2.302500 144 V 1.324876 2.137615 145 V 1.349041 2.288222 146 V 1.357355 2.290246 147 V 1.367473 2.471176 148 V 1.393839 2.517545 149 V 1.413463 2.482371 150 V 1.420978 2.325606 151 V 1.431748 2.478852 152 V 1.448857 2.557015 153 V 1.484610 2.444591 154 V 1.500008 2.487296 155 V 1.506715 2.756756 156 V 1.527736 2.808484 157 V 1.570591 3.138280 158 V 1.587703 2.923473 159 V 1.604618 2.376973 160 V 1.642395 2.927518 161 V 1.698991 3.086781 162 V 1.738458 3.444482 163 V 1.756995 2.927383 164 V 1.772344 3.126007 165 V 1.780421 2.657610 166 V 1.797399 3.373194 167 V 1.836668 3.109303 168 V 1.872130 3.002503 169 V 1.925146 3.139961 170 V 1.931916 3.222038 171 V 1.945669 3.110676 172 V 1.971999 3.452209 173 V 1.989909 3.650062 174 V 1.992017 3.463538 175 V 2.041939 4.253117 176 V 2.054686 3.640136 177 V 2.058785 3.657838 178 V 2.091859 4.438409 179 V 2.123931 3.628808 180 V 2.143420 3.831623 181 V 2.161480 3.861703 182 V 2.185944 3.701241 183 V 2.207025 3.936516 184 V 2.215958 3.690124 185 V 2.227986 3.791446 186 V 2.265507 4.117033 187 V 2.272559 4.036250 188 V 2.287609 4.104832 189 V 2.291072 4.396330 190 V 2.312786 4.212033 191 V 2.316675 3.895186 192 V 2.323645 4.008360 193 V 2.366325 4.215048 194 V 2.397845 4.236167 195 V 2.405492 4.124891 196 V 2.423114 4.085039 197 V 2.445946 3.764646 198 V 2.450154 3.993610 199 V 2.466052 3.997318 200 V 2.485564 4.149465 201 V 2.526322 4.185950 202 V 2.532980 4.225560 203 V 2.548580 4.238711 204 V 2.564621 4.196517 205 V 2.570677 4.141307 206 V 2.594349 4.394174 207 V 2.650466 3.774666 208 V 2.656669 4.418954 209 V 2.670613 3.830795 210 V 2.674441 4.739364 211 V 2.692672 3.941394 212 V 2.700282 4.382979 213 V 2.711685 4.759327 214 V 2.714569 3.894235 215 V 2.743521 4.396248 216 V 2.760820 3.890089 217 V 2.788332 4.304684 218 V 2.791848 4.313215 219 V 2.802677 4.204365 220 V 2.817367 4.357259 221 V 2.847707 4.084738 222 V 2.864941 4.380647 223 V 2.866761 4.522848 224 V 2.881847 4.241070 225 V 2.889557 4.132070 226 V 2.901252 4.229572 227 V 2.934594 4.212667 228 V 2.941136 4.211515 229 V 2.947428 4.372504 230 V 2.949507 4.398676 231 V 2.971381 4.304150 232 V 2.988230 4.606232 233 V 2.998317 4.388793 234 V 3.007607 4.621661 235 V 3.007914 4.447164 236 V 3.023398 4.795088 237 V 3.038199 4.409492 238 V 3.048893 4.737881 239 V 3.057648 4.683229 240 V 3.071782 4.589508 241 V 3.082253 4.638581 242 V 3.087260 4.615518 243 V 3.099872 4.651262 244 V 3.106744 4.364211 245 V 3.122259 4.557213 246 V 3.128960 4.721102 247 V 3.150956 4.754782 248 V 3.166183 4.774976 249 V 3.177151 4.909851 250 V 3.182955 4.619599 251 V 3.201434 4.432529 252 V 3.207916 5.196224 253 V 3.211771 4.830012 254 V 3.233074 4.901851 255 V 3.253778 4.780642 256 V 3.259148 4.936843 257 V 3.268574 4.729967 258 V 3.276531 5.001071 259 V 3.302090 5.082906 260 V 3.320318 4.775394 261 V 3.330847 4.726006 262 V 3.351063 4.842524 263 V 3.378541 4.745797 264 V 3.386138 5.004043 265 V 3.394462 4.881341 266 V 3.404630 4.927210 267 V 3.409011 5.085819 268 V 3.431360 5.024995 269 V 3.433927 4.882983 270 V 3.446835 5.097934 271 V 3.461025 4.846068 272 V 3.472151 4.842806 273 V 3.499846 5.065396 274 V 3.514824 5.379265 275 V 3.521378 5.312044 276 V 3.530078 4.996149 277 V 3.542489 4.947216 278 V 3.549610 5.110046 279 V 3.615139 5.151401 280 V 3.627331 5.262280 281 V 3.650685 4.953362 282 V 3.651039 5.139555 283 V 3.662450 5.386933 284 V 3.672700 5.128739 285 V 3.683301 4.823112 286 V 3.692377 4.963046 287 V 3.704967 5.000523 288 V 3.721768 5.293714 289 V 3.742193 5.300318 290 V 3.768135 4.995794 291 V 3.789926 4.887886 292 V 3.820277 5.571488 293 V 3.826532 5.383149 294 V 3.853003 5.781308 295 V 3.861875 5.751311 296 V 3.866731 4.828331 297 V 3.879510 5.432906 298 V 3.891077 5.043971 299 V 3.916462 5.013838 300 V 3.963106 5.630538 301 V 3.976407 5.721939 302 V 3.977143 5.339659 303 V 3.996052 5.633173 304 V 4.011308 5.560582 305 V 4.034971 5.197387 306 V 4.048390 5.547600 307 V 4.071420 5.938022 308 V 4.099199 5.927751 309 V 4.117503 6.750725 310 V 4.124276 6.646767 311 V 4.142506 5.393818 312 V 4.164071 6.164863 313 V 4.178655 6.509675 314 V 4.181471 6.129632 315 V 4.187376 6.535585 316 V 4.209058 6.122475 317 V 4.227217 6.137932 318 V 4.237924 6.150980 319 V 4.260373 6.513087 320 V 4.284758 5.903677 321 V 4.306903 6.015564 322 V 4.322609 5.806282 323 V 4.346566 6.287281 324 V 4.356119 6.557462 325 V 4.376820 6.706360 326 V 4.412794 6.687438 327 V 4.426785 6.921953 328 V 4.449505 6.961325 329 V 4.496624 7.172392 330 V 4.506444 6.607965 331 V 4.554655 5.797704 332 V 4.584550 6.780256 333 V 4.645559 6.365300 334 V 4.674221 5.921199 335 V 4.686943 6.075284 336 V 4.693829 6.005103 337 V 4.706685 6.574714 338 V 4.735375 5.873896 339 V 4.759293 6.910907 340 V 4.792549 6.660427 341 V 4.809849 6.803646 342 V 4.829488 6.758240 343 V 4.875066 6.723872 344 V 4.889832 6.377725 345 V 4.910022 6.512696 346 V 4.945033 7.090163 347 V 4.957707 6.789620 348 V 4.975803 7.465996 349 V 5.032917 7.367878 350 V 5.055611 7.068634 351 V 5.096637 7.266573 352 V 5.110701 6.742131 353 V 5.117926 6.641543 354 V 5.153369 7.075715 355 V 5.215035 7.037304 356 V 5.252587 8.095759 357 V 5.258011 6.507508 358 V 5.341261 7.178108 359 V 5.347838 7.207272 360 V 5.381560 7.562091 361 V 5.386944 7.623749 362 V 5.462648 7.501572 363 V 5.536311 7.398773 364 V 5.552947 7.066531 365 V 5.595849 7.234700 366 V 5.641084 7.353728 367 V 5.669987 7.123806 368 V 5.678343 7.439882 369 V 5.705232 7.238443 370 V 5.725413 8.240009 371 V 5.740907 7.740709 372 V 5.786291 7.539147 373 V 5.811247 7.637367 374 V 5.859681 7.798297 375 V 5.908044 7.866646 376 V 5.919476 7.986662 377 V 6.019214 7.909972 378 V 6.096278 8.585946 379 V 6.100810 8.736700 380 V 6.150133 8.830355 381 V 6.175830 8.482614 382 V 6.212798 8.980082 383 V 6.230058 9.089998 384 V 6.333961 9.050030 385 V 6.382010 9.343747 386 V 6.394204 8.831698 387 V 6.487579 9.337850 388 V 6.531242 9.704690 389 V 6.671410 9.589407 390 V 6.718008 9.683255 391 V 6.741313 9.764988 392 V 6.786922 9.719417 393 V 6.827429 9.463413 394 V 6.828432 9.402812 395 V 6.872914 9.818749 396 V 6.980433 9.772715 397 V 7.004375 9.726130 398 V 7.047543 10.271690 399 V 7.121968 10.272516 400 V 7.138117 9.306448 401 V 7.185436 10.296844 402 V 7.257614 10.312923 403 V 7.478315 10.201073 404 V 8.403588 19.161151 405 V 11.061021 31.062761 406 V 11.154293 30.885238 407 V 11.641051 32.687388 408 V 11.861191 29.798460 409 V 12.453558 30.108426 410 V 12.802689 32.068237 411 V 13.034761 31.989776 412 V 13.610072 34.259220 413 V 13.846428 34.380728 414 V 15.456095 37.685773 Total kinetic energy from orbitals= 5.312152638275D+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: C8H6O3 piperonal Storage needed: 515928 in NPA, 687145 in NBO (1610611121 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.56299 2 C 1 S Val( 2S) 1.00491 -0.32223 3 C 1 S Ryd( 3S) 0.00334 1.34413 4 C 1 S Ryd( 4S) 0.00027 3.94758 5 C 1 px Val( 2p) 0.87862 -0.12848 6 C 1 px Ryd( 3p) 0.00198 1.17111 7 C 1 px Ryd( 4p) 0.00027 1.78960 8 C 1 py Val( 2p) 0.65718 -0.08612 9 C 1 py Ryd( 3p) 0.00584 1.09728 10 C 1 py Ryd( 4p) 0.00023 1.93908 11 C 1 pz Val( 2p) 1.15803 -0.16169 12 C 1 pz Ryd( 3p) 0.00108 1.14245 13 C 1 pz Ryd( 4p) 0.00030 1.85215 14 C 1 dxy Ryd( 3d) 0.00127 2.11608 15 C 1 dxy Ryd( 4d) 0.00011 3.17647 16 C 1 dxz Ryd( 3d) 0.00254 1.85377 17 C 1 dxz Ryd( 4d) 0.00003 3.07427 18 C 1 dyz Ryd( 3d) 0.00157 1.59691 19 C 1 dyz Ryd( 4d) 0.00003 2.77166 20 C 1 dx2y2 Ryd( 3d) 0.00141 2.05038 21 C 1 dx2y2 Ryd( 4d) 0.00012 3.10960 22 C 1 dz2 Ryd( 3d) 0.00194 2.09017 23 C 1 dz2 Ryd( 4d) 0.00004 3.30131 24 C 1 f(0) Ryd( 4f) 0.00008 3.97000 25 C 1 f(C1) Ryd( 4f) 0.00011 4.15957 26 C 1 f(S1) Ryd( 4f) 0.00003 3.76632 27 C 1 f(C2) Ryd( 4f) 0.00005 3.81068 28 C 1 f(S2) Ryd( 4f) 0.00005 3.82346 29 C 1 f(C3) Ryd( 4f) 0.00007 4.12493 30 C 1 f(S3) Ryd( 4f) 0.00006 4.28329 31 O 2 S Cor( 1S) 1.99978 -19.47948 32 O 2 S Val( 2S) 1.61815 -0.98981 33 O 2 S Ryd( 3S) 0.00035 2.44627 34 O 2 S Ryd( 4S) 0.00003 9.77732 35 O 2 px Val( 2p) 1.31338 -0.33447 36 O 2 px Ryd( 3p) 0.00087 1.47482 37 O 2 px Ryd( 4p) 0.00006 5.37348 38 O 2 py Val( 2p) 1.68781 -0.41434 39 O 2 py Ryd( 3p) 0.00133 0.96977 40 O 2 py Ryd( 4p) 0.00007 4.82525 41 O 2 pz Val( 2p) 1.85662 -0.41579 42 O 2 pz Ryd( 3p) 0.00244 0.89112 43 O 2 pz Ryd( 4p) 0.00003 4.00315 44 O 2 dxy Ryd( 3d) 0.00509 2.41701 45 O 2 dxy Ryd( 4d) 0.00008 6.73331 46 O 2 dxz Ryd( 3d) 0.00016 1.84093 47 O 2 dxz Ryd( 4d) 0.00007 6.44599 48 O 2 dyz Ryd( 3d) 0.00398 1.79584 49 O 2 dyz Ryd( 4d) 0.00006 6.41791 50 O 2 dx2y2 Ryd( 3d) 0.00237 2.10957 51 O 2 dx2y2 Ryd( 4d) 0.00009 6.61018 52 O 2 dz2 Ryd( 3d) 0.00273 1.99384 53 O 2 dz2 Ryd( 4d) 0.00001 6.50551 54 O 2 f(0) Ryd( 4f) 0.00014 5.43766 55 O 2 f(C1) Ryd( 4f) 0.00014 5.58340 56 O 2 f(S1) Ryd( 4f) 0.00010 5.44647 57 O 2 f(C2) Ryd( 4f) 0.00002 5.36031 58 O 2 f(S2) Ryd( 4f) 0.00001 5.61815 59 O 2 f(C3) Ryd( 4f) 0.00002 5.91852 60 O 2 f(S3) Ryd( 4f) 0.00011 5.90386 61 C 3 S Cor( 1S) 1.99880 -10.47967 62 C 3 S Val( 2S) 0.86065 -0.15697 63 C 3 S Ryd( 3S) 0.00266 2.45416 64 C 3 S Ryd( 4S) 0.00011 2.52904 65 C 3 px Val( 2p) 0.95349 -0.08266 66 C 3 px Ryd( 3p) 0.00291 1.78775 67 C 3 px Ryd( 4p) 0.00031 2.84355 68 C 3 py Val( 2p) 0.90899 -0.08389 69 C 3 py Ryd( 3p) 0.00529 1.43117 70 C 3 py Ryd( 4p) 0.00016 2.88956 71 C 3 pz Val( 2p) 1.01185 -0.14780 72 C 3 pz Ryd( 3p) 0.00165 0.74692 73 C 3 pz Ryd( 4p) 0.00039 2.05831 74 C 3 dxy Ryd( 3d) 0.00102 2.65117 75 C 3 dxy Ryd( 4d) 0.00085 4.09515 76 C 3 dxz Ryd( 3d) 0.00178 1.44683 77 C 3 dxz Ryd( 4d) 0.00020 3.14633 78 C 3 dyz Ryd( 3d) 0.00097 1.39855 79 C 3 dyz Ryd( 4d) 0.00014 3.02957 80 C 3 dx2y2 Ryd( 3d) 0.00155 3.57898 81 C 3 dx2y2 Ryd( 4d) 0.00039 3.94981 82 C 3 dz2 Ryd( 3d) 0.00043 2.91284 83 C 3 dz2 Ryd( 4d) 0.00028 3.77092 84 C 3 f(0) Ryd( 4f) 0.00024 3.43541 85 C 3 f(C1) Ryd( 4f) 0.00017 3.79159 86 C 3 f(S1) Ryd( 4f) 0.00019 3.58212 87 C 3 f(C2) Ryd( 4f) 0.00002 3.51742 88 C 3 f(S2) Ryd( 4f) 0.00003 3.64303 89 C 3 f(C3) Ryd( 4f) 0.00008 4.98670 90 C 3 f(S3) Ryd( 4f) 0.00008 4.83071 91 C 4 S Cor( 1S) 1.99904 -10.40788 92 C 4 S Val( 2S) 0.96650 -0.21494 93 C 4 S Ryd( 3S) 0.00111 2.07591 94 C 4 S Ryd( 4S) 0.00021 3.04236 95 C 4 px Val( 2p) 1.04732 -0.08138 96 C 4 px Ryd( 3p) 0.00397 1.56549 97 C 4 px Ryd( 4p) 0.00027 3.72365 98 C 4 py Val( 2p) 1.18390 -0.09541 99 C 4 py Ryd( 3p) 0.00348 1.59923 100 C 4 py Ryd( 4p) 0.00026 2.47775 101 C 4 pz Val( 2p) 0.99950 -0.13009 102 C 4 pz Ryd( 3p) 0.00152 0.72742 103 C 4 pz Ryd( 4p) 0.00038 2.15062 104 C 4 dxy Ryd( 3d) 0.00120 2.74069 105 C 4 dxy Ryd( 4d) 0.00039 3.78107 106 C 4 dxz Ryd( 3d) 0.00028 1.42671 107 C 4 dxz Ryd( 4d) 0.00017 3.04320 108 C 4 dyz Ryd( 3d) 0.00054 1.37479 109 C 4 dyz Ryd( 4d) 0.00011 3.01049 110 C 4 dx2y2 Ryd( 3d) 0.00170 2.97954 111 C 4 dx2y2 Ryd( 4d) 0.00065 3.86557 112 C 4 dz2 Ryd( 3d) 0.00073 2.81702 113 C 4 dz2 Ryd( 4d) 0.00009 3.58413 114 C 4 f(0) Ryd( 4f) 0.00025 3.34104 115 C 4 f(C1) Ryd( 4f) 0.00018 3.65488 116 C 4 f(S1) Ryd( 4f) 0.00018 3.57732 117 C 4 f(C2) Ryd( 4f) 0.00002 3.48646 118 C 4 f(S2) Ryd( 4f) 0.00001 3.53853 119 C 4 f(C3) Ryd( 4f) 0.00011 4.96797 120 C 4 f(S3) Ryd( 4f) 0.00009 4.69848 121 C 5 S Cor( 1S) 1.99912 -10.41375 122 C 5 S Val( 2S) 0.93353 -0.19327 123 C 5 S Ryd( 3S) 0.00096 1.88603 124 C 5 S Ryd( 4S) 0.00017 2.88333 125 C 5 px Val( 2p) 1.06751 -0.09571 126 C 5 px Ryd( 3p) 0.00544 1.84757 127 C 5 px Ryd( 4p) 0.00011 2.94790 128 C 5 py Val( 2p) 1.07585 -0.08789 129 C 5 py Ryd( 3p) 0.00475 1.78005 130 C 5 py Ryd( 4p) 0.00015 2.90525 131 C 5 pz Val( 2p) 1.07095 -0.13272 132 C 5 pz Ryd( 3p) 0.00128 0.72595 133 C 5 pz Ryd( 4p) 0.00014 2.14485 134 C 5 dxy Ryd( 3d) 0.00149 2.63406 135 C 5 dxy Ryd( 4d) 0.00063 4.10364 136 C 5 dxz Ryd( 3d) 0.00046 0.99874 137 C 5 dxz Ryd( 4d) 0.00017 3.27572 138 C 5 dyz Ryd( 3d) 0.00018 1.09576 139 C 5 dyz Ryd( 4d) 0.00031 3.30878 140 C 5 dx2y2 Ryd( 3d) 0.00155 2.81094 141 C 5 dx2y2 Ryd( 4d) 0.00068 4.26275 142 C 5 dz2 Ryd( 3d) 0.00020 2.40614 143 C 5 dz2 Ryd( 4d) 0.00025 4.07233 144 C 5 f(0) Ryd( 4f) 0.00026 3.33385 145 C 5 f(C1) Ryd( 4f) 0.00023 3.65809 146 C 5 f(S1) Ryd( 4f) 0.00021 3.73626 147 C 5 f(C2) Ryd( 4f) 0.00003 3.46122 148 C 5 f(S2) Ryd( 4f) 0.00001 3.49940 149 C 5 f(C3) Ryd( 4f) 0.00014 4.78336 150 C 5 f(S3) Ryd( 4f) 0.00009 4.62162 151 C 6 S Cor( 1S) 1.99921 -10.41536 152 C 6 S Val( 2S) 0.96170 -0.22538 153 C 6 S Ryd( 3S) 0.00076 2.20108 154 C 6 S Ryd( 4S) 0.00013 2.69899 155 C 6 px Val( 2p) 1.08389 -0.08089 156 C 6 px Ryd( 3p) 0.00425 1.47354 157 C 6 px Ryd( 4p) 0.00017 3.54229 158 C 6 py Val( 2p) 1.11852 -0.08422 159 C 6 py Ryd( 3p) 0.00331 1.33609 160 C 6 py Ryd( 4p) 0.00012 3.29497 161 C 6 pz Val( 2p) 0.98759 -0.13316 162 C 6 pz Ryd( 3p) 0.00114 0.65129 163 C 6 pz Ryd( 4p) 0.00012 2.14995 164 C 6 dxy Ryd( 3d) 0.00124 2.36185 165 C 6 dxy Ryd( 4d) 0.00078 4.04140 166 C 6 dxz Ryd( 3d) 0.00037 1.08770 167 C 6 dxz Ryd( 4d) 0.00019 3.28526 168 C 6 dyz Ryd( 3d) 0.00022 1.08984 169 C 6 dyz Ryd( 4d) 0.00018 3.30809 170 C 6 dx2y2 Ryd( 3d) 0.00125 2.54296 171 C 6 dx2y2 Ryd( 4d) 0.00050 3.96483 172 C 6 dz2 Ryd( 3d) 0.00048 2.23803 173 C 6 dz2 Ryd( 4d) 0.00018 3.94206 174 C 6 f(0) Ryd( 4f) 0.00022 3.30833 175 C 6 f(C1) Ryd( 4f) 0.00022 3.60413 176 C 6 f(S1) Ryd( 4f) 0.00025 3.55637 177 C 6 f(C2) Ryd( 4f) 0.00001 3.52472 178 C 6 f(S2) Ryd( 4f) 0.00002 3.44074 179 C 6 f(C3) Ryd( 4f) 0.00011 4.92448 180 C 6 f(S3) Ryd( 4f) 0.00011 4.68327 181 C 7 S Cor( 1S) 1.99913 -10.41294 182 C 7 S Val( 2S) 0.96772 -0.22865 183 C 7 S Ryd( 3S) 0.00135 1.98364 184 C 7 S Ryd( 4S) 0.00015 2.86754 185 C 7 px Val( 2p) 1.06965 -0.09431 186 C 7 px Ryd( 3p) 0.00368 1.42950 187 C 7 px Ryd( 4p) 0.00029 3.13896 188 C 7 py Val( 2p) 1.15424 -0.09613 189 C 7 py Ryd( 3p) 0.00338 1.46518 190 C 7 py Ryd( 4p) 0.00009 3.15439 191 C 7 pz Val( 2p) 1.05277 -0.14088 192 C 7 pz Ryd( 3p) 0.00164 0.70971 193 C 7 pz Ryd( 4p) 0.00023 2.09951 194 C 7 dxy Ryd( 3d) 0.00181 2.73502 195 C 7 dxy Ryd( 4d) 0.00080 3.84137 196 C 7 dxz Ryd( 3d) 0.00006 1.30652 197 C 7 dxz Ryd( 4d) 0.00023 3.09091 198 C 7 dyz Ryd( 3d) 0.00056 1.27493 199 C 7 dyz Ryd( 4d) 0.00006 3.12015 200 C 7 dx2y2 Ryd( 3d) 0.00086 2.55321 201 C 7 dx2y2 Ryd( 4d) 0.00050 3.81127 202 C 7 dz2 Ryd( 3d) 0.00059 2.59836 203 C 7 dz2 Ryd( 4d) 0.00012 3.62589 204 C 7 f(0) Ryd( 4f) 0.00027 3.34093 205 C 7 f(C1) Ryd( 4f) 0.00018 3.61743 206 C 7 f(S1) Ryd( 4f) 0.00030 3.56298 207 C 7 f(C2) Ryd( 4f) 0.00001 3.49833 208 C 7 f(S2) Ryd( 4f) 0.00002 3.50693 209 C 7 f(C3) Ryd( 4f) 0.00013 4.98933 210 C 7 f(S3) Ryd( 4f) 0.00007 4.75113 211 C 8 S Cor( 1S) 1.99884 -10.48584 212 C 8 S Val( 2S) 0.86550 -0.16358 213 C 8 S Ryd( 3S) 0.00292 2.36882 214 C 8 S Ryd( 4S) 0.00010 2.41940 215 C 8 px Val( 2p) 0.77800 -0.05829 216 C 8 px Ryd( 3p) 0.00445 1.45688 217 C 8 px Ryd( 4p) 0.00026 3.18220 218 C 8 py Val( 2p) 1.08106 -0.11080 219 C 8 py Ryd( 3p) 0.00402 1.70962 220 C 8 py Ryd( 4p) 0.00018 2.60695 221 C 8 pz Val( 2p) 0.97856 -0.14846 222 C 8 pz Ryd( 3p) 0.00163 0.74284 223 C 8 pz Ryd( 4p) 0.00036 2.05714 224 C 8 dxy Ryd( 3d) 0.00140 3.16934 225 C 8 dxy Ryd( 4d) 0.00051 4.04264 226 C 8 dxz Ryd( 3d) 0.00254 1.32263 227 C 8 dxz Ryd( 4d) 0.00017 3.17371 228 C 8 dyz Ryd( 3d) 0.00022 1.28164 229 C 8 dyz Ryd( 4d) 0.00025 3.22909 230 C 8 dx2y2 Ryd( 3d) 0.00146 2.50877 231 C 8 dx2y2 Ryd( 4d) 0.00089 4.15992 232 C 8 dz2 Ryd( 3d) 0.00044 2.74751 233 C 8 dz2 Ryd( 4d) 0.00027 3.97611 234 C 8 f(0) Ryd( 4f) 0.00023 3.43443 235 C 8 f(C1) Ryd( 4f) 0.00009 3.56605 236 C 8 f(S1) Ryd( 4f) 0.00025 3.76079 237 C 8 f(C2) Ryd( 4f) 0.00002 3.65908 238 C 8 f(S2) Ryd( 4f) 0.00002 3.49697 239 C 8 f(C3) Ryd( 4f) 0.00010 5.11567 240 C 8 f(S3) Ryd( 4f) 0.00007 4.71283 241 O 9 S Cor( 1S) 1.99977 -19.48307 242 O 9 S Val( 2S) 1.61816 -0.99463 243 O 9 S Ryd( 3S) 0.00033 2.37748 244 O 9 S Ryd( 4S) 0.00004 9.85505 245 O 9 px Val( 2p) 1.46993 -0.37558 246 O 9 px Ryd( 3p) 0.00115 1.17244 247 O 9 px Ryd( 4p) 0.00011 5.24575 248 O 9 py Val( 2p) 1.53928 -0.38438 249 O 9 py Ryd( 3p) 0.00116 1.27898 250 O 9 py Ryd( 4p) 0.00004 4.95836 251 O 9 pz Val( 2p) 1.84645 -0.41868 252 O 9 pz Ryd( 3p) 0.00240 0.88692 253 O 9 pz Ryd( 4p) 0.00003 3.99315 254 O 9 dxy Ryd( 3d) 0.00239 2.13908 255 O 9 dxy Ryd( 4d) 0.00010 6.61049 256 O 9 dxz Ryd( 3d) 0.00203 1.81295 257 O 9 dxz Ryd( 4d) 0.00006 6.42570 258 O 9 dyz Ryd( 3d) 0.00207 1.80892 259 O 9 dyz Ryd( 4d) 0.00006 6.42607 260 O 9 dx2y2 Ryd( 3d) 0.00512 2.38489 261 O 9 dx2y2 Ryd( 4d) 0.00007 6.72847 262 O 9 dz2 Ryd( 3d) 0.00274 1.99610 263 O 9 dz2 Ryd( 4d) 0.00001 6.50381 264 O 9 f(0) Ryd( 4f) 0.00014 5.43224 265 O 9 f(C1) Ryd( 4f) 0.00013 5.59619 266 O 9 f(S1) Ryd( 4f) 0.00011 5.41601 267 O 9 f(C2) Ryd( 4f) 0.00001 5.59592 268 O 9 f(S2) Ryd( 4f) 0.00001 5.37080 269 O 9 f(C3) Ryd( 4f) 0.00010 5.88619 270 O 9 f(S3) Ryd( 4f) 0.00003 5.93537 271 H 10 S Val( 1S) 0.76886 0.04152 272 H 10 S Ryd( 2S) 0.00079 1.15668 273 H 10 S Ryd( 3S) 0.00019 1.93808 274 H 10 px Ryd( 3p) 0.00006 4.09695 275 H 10 px Ryd( 2p) 0.00006 2.86077 276 H 10 py Ryd( 3p) 0.00034 4.39738 277 H 10 py Ryd( 2p) 0.00008 4.09592 278 H 10 pz Ryd( 3p) 0.00001 3.84720 279 H 10 pz Ryd( 2p) 0.00011 1.55457 280 H 10 dxy Ryd( 3d) 0.00008 4.19395 281 H 10 dxz Ryd( 3d) 0.00002 3.56557 282 H 10 dyz Ryd( 3d) 0.00007 3.95114 283 H 10 dx2y2 Ryd( 3d) 0.00008 4.18386 284 H 10 dz2 Ryd( 3d) 0.00008 4.05734 285 H 11 S Val( 1S) 0.78501 0.04218 286 H 11 S Ryd( 2S) 0.00094 1.35756 287 H 11 S Ryd( 3S) 0.00025 1.56918 288 H 11 px Ryd( 3p) 0.00018 4.25624 289 H 11 px Ryd( 2p) 0.00006 3.30450 290 H 11 py Ryd( 3p) 0.00022 4.33544 291 H 11 py Ryd( 2p) 0.00008 3.66327 292 H 11 pz Ryd( 3p) 0.00002 3.84570 293 H 11 pz Ryd( 2p) 0.00011 1.51955 294 H 11 dxy Ryd( 3d) 0.00008 4.20049 295 H 11 dxz Ryd( 3d) 0.00003 3.70631 296 H 11 dyz Ryd( 3d) 0.00003 3.79126 297 H 11 dx2y2 Ryd( 3d) 0.00006 4.17890 298 H 11 dz2 Ryd( 3d) 0.00008 4.04101 299 C 12 S Cor( 1S) 1.99945 -10.49981 300 C 12 S Val( 2S) 0.92796 -0.22157 301 C 12 S Ryd( 3S) 0.00870 1.72240 302 C 12 S Ryd( 4S) 0.00011 2.74780 303 C 12 px Val( 2p) 0.98226 -0.05569 304 C 12 px Ryd( 3p) 0.00434 1.30034 305 C 12 px Ryd( 4p) 0.00031 1.83454 306 C 12 py Val( 2p) 0.91047 -0.03531 307 C 12 py Ryd( 3p) 0.00916 1.52434 308 C 12 py Ryd( 4p) 0.00021 2.90276 309 C 12 pz Val( 2p) 0.72069 -0.11220 310 C 12 pz Ryd( 3p) 0.00055 0.84791 311 C 12 pz Ryd( 4p) 0.00047 1.72007 312 C 12 dxy Ryd( 4d) 0.00096 4.27988 313 C 12 dxy Ryd( 3d) 0.00016 3.82252 314 C 12 dxz Ryd( 4d) 0.00043 2.88445 315 C 12 dxz Ryd( 3d) 0.00005 2.18926 316 C 12 dyz Ryd( 4d) 0.00087 3.23589 317 C 12 dyz Ryd( 3d) 0.00011 2.18678 318 C 12 dx2y2 Ryd( 4d) 0.00108 4.21082 319 C 12 dx2y2 Ryd( 3d) 0.00017 3.15053 320 C 12 dz2 Ryd( 4d) 0.00019 4.66598 321 C 12 dz2 Ryd( 3d) 0.00027 3.36383 322 C 12 f(0) Ryd( 4f) 0.00005 3.31589 323 C 12 f(C1) Ryd( 4f) 0.00007 3.58945 324 C 12 f(S1) Ryd( 4f) 0.00006 3.54161 325 C 12 f(C2) Ryd( 4f) 0.00006 3.42131 326 C 12 f(S2) Ryd( 4f) 0.00002 3.47914 327 C 12 f(C3) Ryd( 4f) 0.00013 4.67642 328 C 12 f(S3) Ryd( 4f) 0.00006 4.60731 329 O 13 S Cor( 1S) 1.99981 -19.34323 330 O 13 S Val( 2S) 1.69668 -1.00147 331 O 13 S Ryd( 3S) 0.00056 2.52348 332 O 13 S Ryd( 4S) 0.00002 8.62398 333 O 13 px Val( 2p) 1.82097 -0.34646 334 O 13 px Ryd( 3p) 0.00284 1.04137 335 O 13 px Ryd( 4p) 0.00004 4.44026 336 O 13 py Val( 2p) 1.63092 -0.35205 337 O 13 py Ryd( 3p) 0.00164 1.03249 338 O 13 py Ryd( 4p) 0.00009 5.13570 339 O 13 pz Val( 2p) 1.35693 -0.27897 340 O 13 pz Ryd( 3p) 0.00068 0.82544 341 O 13 pz Ryd( 4p) 0.00001 3.93499 342 O 13 dxy Ryd( 3d) 0.00639 2.09325 343 O 13 dxy Ryd( 4d) 0.00005 6.60398 344 O 13 dxz Ryd( 3d) 0.00110 1.59303 345 O 13 dxz Ryd( 4d) 0.00000 6.25105 346 O 13 dyz Ryd( 3d) 0.00458 1.66172 347 O 13 dyz Ryd( 4d) 0.00003 6.34780 348 O 13 dx2y2 Ryd( 3d) 0.00607 1.95953 349 O 13 dx2y2 Ryd( 4d) 0.00009 6.57634 350 O 13 dz2 Ryd( 3d) 0.00247 1.78778 351 O 13 dz2 Ryd( 4d) 0.00001 6.40761 352 O 13 f(0) Ryd( 4f) 0.00004 5.38818 353 O 13 f(C1) Ryd( 4f) 0.00002 5.29807 354 O 13 f(S1) Ryd( 4f) 0.00009 5.52772 355 O 13 f(C2) Ryd( 4f) 0.00007 5.45195 356 O 13 f(S2) Ryd( 4f) 0.00011 5.47609 357 O 13 f(C3) Ryd( 4f) 0.00027 5.75264 358 O 13 f(S3) Ryd( 4f) 0.00028 5.89374 359 H 14 S Val( 1S) 0.89417 -0.02520 360 H 14 S Ryd( 2S) 0.00241 0.60384 361 H 14 S Ryd( 3S) 0.00013 2.20585 362 H 14 px Ryd( 2p) 0.00042 3.29698 363 H 14 px Ryd( 3p) 0.00009 3.40457 364 H 14 py Ryd( 3p) 0.00026 4.08444 365 H 14 py Ryd( 2p) 0.00012 3.51713 366 H 14 pz Ryd( 2p) 0.00003 2.12584 367 H 14 pz Ryd( 3p) 0.00001 2.95523 368 H 14 dxy Ryd( 3d) 0.00004 4.12474 369 H 14 dxz Ryd( 3d) 0.00006 3.52522 370 H 14 dyz Ryd( 3d) 0.00004 3.73059 371 H 14 dx2y2 Ryd( 3d) 0.00002 4.09681 372 H 14 dz2 Ryd( 3d) 0.00002 3.67213 373 H 15 S Val( 1S) 0.75176 0.06075 374 H 15 S Ryd( 2S) 0.00168 0.74416 375 H 15 S Ryd( 3S) 0.00021 2.19903 376 H 15 px Ryd( 3p) 0.00006 3.81594 377 H 15 px Ryd( 2p) 0.00006 3.15365 378 H 15 py Ryd( 3p) 0.00018 4.98887 379 H 15 py Ryd( 2p) 0.00011 3.64341 380 H 15 pz Ryd( 3p) 0.00008 3.06191 381 H 15 pz Ryd( 2p) 0.00002 2.38281 382 H 15 dxy Ryd( 3d) 0.00006 4.22501 383 H 15 dxz Ryd( 3d) 0.00002 3.58331 384 H 15 dyz Ryd( 3d) 0.00006 3.96629 385 H 15 dx2y2 Ryd( 3d) 0.00007 4.21837 386 H 15 dz2 Ryd( 3d) 0.00007 4.11189 387 H 16 S Val( 1S) 0.84991 -0.03004 388 H 16 S Ryd( 2S) 0.00132 0.63378 389 H 16 S Ryd( 3S) 0.00010 1.84532 390 H 16 px Ryd( 3p) 0.00010 3.76009 391 H 16 px Ryd( 2p) 0.00011 2.72608 392 H 16 py Ryd( 3p) 0.00002 3.65753 393 H 16 py Ryd( 2p) 0.00006 2.15305 394 H 16 pz Ryd( 2p) 0.00051 3.82965 395 H 16 pz Ryd( 3p) 0.00003 4.63060 396 H 16 dxy Ryd( 3d) 0.00001 3.61841 397 H 16 dxz Ryd( 3d) 0.00010 4.12229 398 H 16 dyz Ryd( 3d) 0.00002 3.96384 399 H 16 dx2y2 Ryd( 3d) 0.00001 3.61767 400 H 16 dz2 Ryd( 3d) 0.00012 4.24735 401 H 17 S Val( 1S) 0.83244 -0.02346 402 H 17 S Ryd( 2S) 0.00078 0.66581 403 H 17 S Ryd( 3S) 0.00010 1.79572 404 H 17 px Ryd( 2p) 0.00032 3.74596 405 H 17 px Ryd( 3p) 0.00007 3.82985 406 H 17 py Ryd( 3p) 0.00004 3.59745 407 H 17 py Ryd( 2p) 0.00004 2.33336 408 H 17 pz Ryd( 3p) 0.00028 3.71383 409 H 17 pz Ryd( 2p) 0.00005 3.47376 410 H 17 dxy Ryd( 3d) 0.00002 3.83534 411 H 17 dxz Ryd( 3d) 0.00013 4.10959 412 H 17 dyz Ryd( 3d) 0.00002 3.78337 413 H 17 dx2y2 Ryd( 3d) 0.00003 3.83536 414 H 17 dz2 Ryd( 3d) 0.00006 4.02342 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 8 WARNING: 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 11 Population inversion found on atom C 12 Population inversion found on atom H 14 Population inversion found on atom H 15 Population inversion found on atom H 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.27905 1.99940 3.69874 0.02281 5.72095 O 2 -0.49608 1.99978 6.47596 0.02034 8.49608 C 3 0.24433 1.99880 3.73498 0.02189 5.75567 C 4 -0.21421 1.99904 4.19722 0.01794 6.21421 C 5 -0.16688 1.99912 4.14785 0.01991 6.16688 C 6 -0.16727 1.99921 4.15170 0.01635 6.16727 C 7 -0.26087 1.99913 4.24437 0.01736 6.26087 C 8 0.27520 1.99884 3.70312 0.02284 5.72480 O 9 -0.49402 1.99977 6.47382 0.02043 8.49402 H 10 0.22918 0.00000 0.76886 0.00196 0.77082 H 11 0.21284 0.00000 0.78501 0.00215 0.78716 C 12 0.43060 1.99945 3.54137 0.02857 5.56940 O 13 -0.53286 1.99981 6.50549 0.02756 8.53286 H 14 0.10221 0.00000 0.89417 0.00362 0.89779 H 15 0.24555 0.00000 0.75176 0.00268 0.75445 H 16 0.14760 0.00000 0.84991 0.00250 0.85240 H 17 0.16562 0.00000 0.83244 0.00194 0.83438 ======================================================================= * Total * 0.00000 21.99236 55.75679 0.25085 78.00000 Natural Population -------------------------------------------------------- Core 21.99236 ( 99.9653% of 22) Valence 55.75679 ( 99.5657% of 56) Natural Minimal Basis 77.74915 ( 99.6784% of 78) Natural Rydberg Basis 0.25085 ( 0.3216% of 78) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.00)2p( 2.69)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.62)2p( 4.86)3d( 0.01) C 3 [core]2S( 0.86)2p( 2.87)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 5 [core]2S( 0.93)2p( 3.21)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.19)3p( 0.01) C 7 [core]2S( 0.97)2p( 3.28)3p( 0.01) C 8 [core]2S( 0.87)2p( 2.84)3p( 0.01)3d( 0.01) O 9 [core]2S( 1.62)2p( 4.86)3d( 0.01) H 10 1S( 0.77) H 11 1S( 0.79) C 12 [core]2S( 0.93)2p( 2.61)3S( 0.01)3p( 0.01) O 13 [core]2S( 1.70)2p( 4.81)3p( 0.01)3d( 0.02) H 14 1S( 0.89) H 15 1S( 0.75) H 16 1S( 0.85) H 17 1S( 0.83) 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 74.03776 3.96224 11 22 0 6 5 5 0.47 2(2) 1.90 74.03776 3.96224 11 22 0 6 5 5 0.47 3(1) 1.80 74.30341 3.69659 11 19 0 9 3 4 0.47 4(2) 1.80 74.30341 3.69659 11 19 0 9 3 4 0.47 5(1) 1.70 74.99073 3.00927 11 20 0 8 2 4 0.44 6(2) 1.70 74.99073 3.00927 11 20 0 8 2 4 0.44 7(1) 1.60 76.24560 1.75440 11 22 0 6 0 4 0.39 8(2) 1.60 75.58922 2.41078 11 21 0 7 1 4 0.44 9(3) 1.60 76.24560 1.75440 11 22 0 6 0 4 0.39 10(1) 1.50 76.24560 1.75440 11 22 0 6 0 4 0.39 11(2) 1.50 75.98466 2.01534 11 22 0 6 0 4 0.47 12(3) 1.50 75.58922 2.41078 11 21 0 7 1 4 0.44 13(4) 1.50 76.24560 1.75440 11 22 0 6 0 4 0.39 14(1) 1.60 76.24560 1.75440 11 22 0 6 0 4 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 8 -------------------------------------------------------- Core 21.99236 ( 99.965% of 22) Valence Lewis 54.25324 ( 96.881% of 56) ================== ============================ Total Lewis 76.24560 ( 97.751% of 78) ----------------------------------------------------- Valence non-Lewis 1.61356 ( 2.069% of 78) Rydberg non-Lewis 0.14084 ( 0.181% of 78) ================== ============================ Total non-Lewis 1.75440 ( 2.249% of 78) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98742) BD ( 1) C 1 - O 2 ( 33.14%) 0.5757* C 1 s( 23.45%)p 3.26( 76.42%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0000 0.4830 -0.0342 -0.0047 -0.7174 -0.0116 0.0127 -0.4852 -0.0495 0.0039 -0.1062 -0.0058 -0.0002 0.0183 0.0088 0.0067 0.0012 0.0033 0.0014 0.0215 -0.0013 -0.0204 -0.0009 0.0006 0.0008 -0.0014 0.0004 0.0007 0.0018 0.0018 ( 66.86%) 0.8177* O 2 s( 24.96%)p 2.99( 74.71%)d 0.01( 0.32%) f 0.00( 0.01%) -0.0001 0.4996 -0.0027 -0.0018 0.7358 -0.0172 -0.0027 0.4405 0.0135 -0.0033 0.1059 -0.0002 -0.0004 0.0447 0.0032 0.0084 0.0005 0.0109 -0.0003 -0.0083 0.0021 -0.0299 0.0010 -0.0027 -0.0070 -0.0046 0.0006 0.0021 0.0011 0.0047 2. (1.98702) BD ( 1) C 1 - O 9 ( 32.83%) 0.5729* C 1 s( 23.04%)p 3.33( 76.82%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0000 0.4789 -0.0333 -0.0052 -0.2324 0.0237 0.0071 0.8380 0.0448 -0.0116 -0.0957 -0.0049 -0.0003 -0.0243 0.0000 0.0027 -0.0001 -0.0063 -0.0017 -0.0154 -0.0088 -0.0207 -0.0009 0.0006 0.0014 0.0006 -0.0006 -0.0005 -0.0025 -0.0007 ( 67.17%) 0.8196* O 9 s( 24.76%)p 3.03( 74.92%)d 0.01( 0.31%) f 0.00( 0.01%) -0.0001 0.4976 -0.0020 -0.0019 0.2765 -0.0216 0.0002 -0.8144 0.0001 0.0042 0.0946 -0.0003 -0.0003 0.0018 -0.0026 -0.0006 0.0004 -0.0120 0.0000 -0.0454 -0.0027 -0.0296 0.0010 -0.0023 -0.0025 0.0080 -0.0017 -0.0008 -0.0045 0.0013 3. (1.99171) BD ( 1) C 1 - H 16 ( 58.38%) 0.7641* C 1 s( 26.79%)p 2.73( 73.07%)d 0.00( 0.13%) f 0.00( 0.01%) -0.0002 0.5172 0.0222 0.0015 0.3100 -0.0014 0.0032 -0.1182 0.0003 -0.0012 0.7875 -0.0184 0.0081 -0.0036 0.0019 0.0176 0.0006 -0.0063 -0.0004 0.0042 -0.0023 0.0308 0.0004 0.0050 0.0057 -0.0021 0.0010 -0.0009 0.0008 -0.0013 ( 41.62%) 0.6451* H 16 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0055 0.0001 -0.0101 -0.0011 0.0038 0.0005 -0.0234 -0.0010 -0.0010 0.0084 -0.0031 0.0011 0.0084 4. (1.98917) BD ( 1) C 1 - H 17 ( 58.91%) 0.7676* C 1 s( 26.95%)p 2.71( 72.92%)d 0.00( 0.12%) f 0.00( 0.01%) -0.0003 0.5188 0.0168 0.0041 0.5744 -0.0138 0.0056 -0.2042 0.0047 -0.0020 -0.5975 0.0154 -0.0064 -0.0091 0.0019 -0.0277 -0.0021 0.0094 0.0009 0.0116 -0.0024 0.0119 0.0003 0.0023 0.0065 -0.0023 -0.0039 0.0030 0.0015 -0.0025 ( 41.09%) 0.6410* H 17 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) 0.9996 0.0033 0.0002 -0.0184 -0.0018 0.0065 0.0008 0.0178 0.0003 -0.0037 -0.0110 0.0039 0.0046 0.0011 5. (1.98627) BD ( 1) O 2 - C 3 ( 66.16%) 0.8134* O 2 s( 30.94%)p 2.22( 68.78%)d 0.01( 0.27%) f 0.00( 0.01%) 0.0000 0.5562 0.0025 -0.0001 -0.6713 0.0125 0.0023 0.4858 -0.0007 -0.0029 0.0310 0.0004 -0.0005 -0.0421 -0.0046 -0.0036 -0.0005 0.0054 -0.0001 -0.0092 0.0010 -0.0274 -0.0011 -0.0006 0.0068 -0.0051 -0.0007 -0.0006 0.0010 0.0061 ( 33.84%) 0.5817* C 3 s( 25.54%)p 2.91( 74.39%)d 0.00( 0.06%) f 0.00( 0.00%) -0.0002 0.5047 -0.0270 -0.0041 0.6289 0.0042 -0.0138 -0.5879 0.0452 0.0077 -0.0213 0.0039 0.0002 -0.0066 -0.0171 0.0015 -0.0016 -0.0001 0.0012 0.0114 -0.0022 -0.0124 -0.0040 0.0004 -0.0047 0.0036 0.0002 0.0002 0.0011 -0.0003 6. (1.97747) BD ( 1) C 3 - C 4 ( 51.40%) 0.7169* C 3 s( 41.35%)p 1.42( 58.59%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0002 0.6430 -0.0068 0.0004 -0.7304 -0.0073 0.0079 -0.2279 0.0202 -0.0022 0.0046 0.0001 0.0002 -0.0046 0.0078 -0.0001 -0.0002 0.0002 0.0000 0.0135 0.0082 0.0015 -0.0098 0.0000 0.0101 0.0031 0.0003 0.0002 -0.0053 -0.0047 ( 48.60%) 0.6972* C 4 s( 34.66%)p 1.88( 65.19%)d 0.00( 0.13%) f 0.00( 0.02%) 0.0000 0.5886 -0.0070 0.0071 0.8000 -0.0145 -0.0024 0.1058 0.0225 -0.0026 -0.0051 0.0005 -0.0001 0.0211 0.0008 -0.0003 -0.0001 -0.0001 0.0000 0.0203 0.0110 -0.0175 -0.0052 0.0002 -0.0105 -0.0019 -0.0001 0.0000 0.0076 0.0025 7. (1.70052) BD ( 2) C 3 - C 4 ( 50.45%) 0.7103* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0001 0.0019 0.0044 -0.0003 0.0141 0.0059 0.0010 -0.0197 -0.0003 -0.0003 0.9990 0.0150 0.0184 -0.0001 0.0003 -0.0113 -0.0073 0.0173 -0.0061 0.0004 0.0000 0.0020 -0.0005 -0.0147 -0.0004 0.0006 0.0015 0.0012 0.0002 -0.0001 ( 49.55%) 0.7039* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 0.0005 0.0019 0.0002 0.0078 0.0019 0.0002 -0.0139 0.0006 0.0002 0.9992 0.0078 0.0196 0.0005 -0.0005 0.0154 0.0060 0.0199 -0.0008 0.0009 -0.0001 0.0004 -0.0003 -0.0152 -0.0004 0.0005 -0.0005 -0.0006 0.0000 0.0001 8. (1.97949) BD ( 1) C 3 - C 8 ( 49.92%) 0.7066* C 3 s( 33.07%)p 2.02( 66.81%)d 0.00( 0.10%) f 0.00( 0.02%) 0.0000 -0.5746 -0.0215 -0.0012 -0.2638 -0.0095 0.0015 -0.7735 0.0001 0.0032 -0.0103 -0.0008 0.0005 -0.0107 -0.0074 -0.0011 0.0001 -0.0001 -0.0002 0.0265 0.0042 0.0041 0.0104 0.0003 0.0045 0.0113 0.0002 0.0000 0.0043 -0.0007 ( 50.08%) 0.7077* C 8 s( 33.43%)p 1.99( 66.48%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 -0.5777 -0.0228 -0.0015 0.3039 -0.0074 -0.0009 0.7565 0.0055 -0.0035 -0.0012 -0.0008 0.0003 -0.0202 -0.0058 -0.0009 0.0000 0.0005 -0.0001 0.0103 0.0100 0.0014 0.0112 0.0000 -0.0038 -0.0110 -0.0002 -0.0001 -0.0013 -0.0036 9. (1.96867) BD ( 1) C 4 - C 5 ( 49.88%) 0.7062* C 4 s( 35.38%)p 1.82( 64.54%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0002 0.5947 -0.0063 0.0016 -0.5182 0.0163 0.0020 0.6135 0.0060 -0.0024 0.0123 0.0001 0.0000 -0.0109 -0.0108 -0.0001 -0.0002 0.0006 0.0001 -0.0157 -0.0011 -0.0130 -0.0052 -0.0004 0.0055 -0.0075 -0.0001 -0.0003 0.0034 0.0054 ( 50.12%) 0.7080* C 5 s( 34.42%)p 1.90( 65.51%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.5866 -0.0005 0.0000 0.4897 0.0046 -0.0004 -0.6442 0.0138 0.0019 -0.0105 0.0000 0.0000 -0.0108 -0.0154 -0.0002 -0.0003 0.0001 0.0003 0.0097 -0.0023 -0.0031 -0.0099 0.0003 -0.0062 0.0086 0.0001 0.0003 -0.0060 -0.0001 10. (1.97624) BD ( 1) C 4 - H 15 ( 62.41%) 0.7900* C 4 s( 29.89%)p 2.34( 70.06%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0003 -0.5466 -0.0092 0.0078 0.2984 -0.0014 -0.0054 0.7818 0.0066 -0.0111 0.0088 0.0001 -0.0001 -0.0107 -0.0040 -0.0001 -0.0001 -0.0004 -0.0001 0.0146 0.0047 0.0086 0.0011 -0.0002 -0.0030 -0.0083 -0.0002 0.0000 -0.0042 -0.0010 ( 37.59%) 0.6131* H 15 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) -0.9998 -0.0027 -0.0013 -0.0060 0.0030 -0.0129 0.0098 -0.0001 0.0001 -0.0031 0.0000 -0.0001 0.0043 0.0013 11. (1.97864) BD ( 1) C 5 - C 6 ( 50.76%) 0.7124* C 5 s( 35.64%)p 1.80( 64.30%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 0.5969 -0.0086 -0.0015 0.2760 0.0101 -0.0011 0.7527 -0.0117 -0.0035 0.0042 -0.0002 0.0000 0.0113 0.0111 0.0001 0.0001 0.0001 0.0001 -0.0069 -0.0103 -0.0051 -0.0091 -0.0002 -0.0031 -0.0100 -0.0002 0.0000 -0.0034 -0.0046 ( 49.24%) 0.7017* C 6 s( 36.48%)p 1.74( 63.44%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0001 0.6039 -0.0012 0.0042 -0.2891 0.0198 0.0023 -0.7419 0.0058 0.0031 -0.0033 -0.0002 0.0000 0.0000 0.0081 0.0000 0.0000 0.0002 0.0002 -0.0153 -0.0118 -0.0117 -0.0094 0.0001 0.0034 0.0101 0.0001 0.0000 0.0073 0.0006 12. (1.69541) BD ( 2) C 5 - C 6 ( 53.13%) 0.7289* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 -0.0005 -0.0002 0.0000 0.0102 0.0000 0.0001 -0.0090 0.0002 -0.0001 0.9996 0.0060 0.0101 0.0002 0.0000 -0.0050 0.0061 0.0088 0.0081 0.0003 0.0001 0.0001 0.0001 -0.0152 -0.0004 0.0003 0.0019 -0.0013 0.0000 -0.0001 ( 46.87%) 0.6846* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 -0.0007 -0.0002 -0.0001 0.0106 0.0000 0.0001 -0.0091 -0.0002 -0.0002 0.9996 0.0062 0.0101 -0.0003 -0.0001 -0.0012 0.0010 -0.0101 -0.0116 -0.0001 -0.0001 -0.0001 -0.0001 -0.0145 -0.0004 0.0003 0.0017 -0.0002 0.0000 -0.0001 13. (1.97956) BD ( 1) C 5 - C 12 ( 52.49%) 0.7245* C 5 s( 29.91%)p 2.34( 70.02%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0002 -0.5469 -0.0056 0.0008 0.8265 0.0071 -0.0058 0.1304 0.0053 -0.0018 -0.0075 0.0000 0.0000 -0.0034 -0.0045 0.0002 0.0002 0.0001 0.0001 -0.0136 -0.0146 0.0010 0.0068 0.0003 -0.0120 -0.0016 -0.0003 0.0000 0.0052 0.0025 ( 47.51%) 0.6893* C 12 s( 37.33%)p 1.68( 62.63%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0002 -0.6109 -0.0041 -0.0020 -0.7850 -0.0032 0.0103 -0.0987 0.0065 0.0019 0.0069 0.0001 -0.0001 -0.0044 -0.0003 0.0002 -0.0003 0.0001 0.0001 -0.0141 0.0084 0.0035 -0.0102 -0.0001 0.0034 0.0006 0.0001 0.0001 -0.0062 -0.0038 14. (1.97538) BD ( 1) C 6 - C 7 ( 49.36%) 0.7026* C 6 s( 35.41%)p 1.82( 64.50%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0001 0.5949 -0.0145 -0.0008 0.7823 -0.0097 -0.0054 0.1788 -0.0308 -0.0004 -0.0062 -0.0003 0.0000 -0.0081 0.0064 -0.0004 -0.0002 0.0001 -0.0001 0.0148 0.0148 -0.0127 -0.0079 0.0002 -0.0099 -0.0015 -0.0002 0.0000 0.0039 0.0070 ( 50.64%) 0.7116* C 7 s( 36.24%)p 1.76( 63.67%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0002 0.6018 -0.0155 0.0005 -0.7890 0.0206 0.0078 -0.1143 -0.0245 0.0017 0.0070 -0.0003 0.0000 0.0169 0.0030 -0.0002 -0.0001 -0.0001 0.0000 0.0067 0.0123 -0.0146 -0.0056 -0.0002 0.0090 0.0024 0.0002 0.0000 -0.0063 0.0001 15. (1.97441) BD ( 1) C 6 - H 11 ( 60.68%) 0.7790* C 6 s( 28.08%)p 2.56( 71.87%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0004 0.5297 0.0133 -0.0037 -0.5498 -0.0135 0.0017 0.6450 0.0074 -0.0005 0.0121 0.0002 0.0000 -0.0100 -0.0134 -0.0003 -0.0002 0.0003 0.0003 0.0021 -0.0028 -0.0046 -0.0040 -0.0005 0.0088 -0.0102 0.0000 -0.0003 0.0031 0.0019 ( 39.32%) 0.6271* H 11 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0022 0.0009 0.0145 -0.0023 -0.0163 0.0031 -0.0003 0.0000 -0.0087 -0.0001 0.0002 -0.0015 -0.0029 16. (1.97792) BD ( 1) C 7 - C 8 ( 48.60%) 0.6972* C 7 s( 34.15%)p 1.92( 65.70%)d 0.00( 0.13%) f 0.00( 0.02%) 0.0001 0.5844 -0.0001 0.0068 0.5331 -0.0279 -0.0031 -0.6098 -0.0043 0.0037 -0.0091 0.0004 -0.0001 -0.0215 -0.0129 -0.0003 -0.0002 0.0006 0.0002 -0.0170 -0.0011 -0.0168 -0.0073 0.0003 -0.0065 0.0090 0.0000 0.0002 -0.0051 -0.0045 ( 51.40%) 0.7169* C 8 s( 40.92%)p 1.44( 59.03%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0002 0.6396 -0.0078 -0.0004 -0.4069 -0.0202 0.0066 0.6513 -0.0092 -0.0030 0.0086 -0.0001 0.0002 -0.0103 -0.0109 -0.0004 -0.0002 -0.0003 0.0003 0.0059 -0.0054 0.0024 -0.0090 -0.0002 0.0056 -0.0089 -0.0002 -0.0004 0.0069 0.0014 17. (1.68496) BD ( 2) C 7 - C 8 ( 52.78%) 0.7265* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0000 0.0006 0.0017 0.0002 0.0101 0.0009 -0.0001 -0.0054 -0.0015 -0.0003 0.9994 0.0120 0.0149 -0.0007 0.0000 -0.0021 0.0033 -0.0211 -0.0062 -0.0006 0.0003 0.0000 -0.0003 -0.0152 -0.0005 0.0003 0.0005 0.0007 -0.0001 0.0001 ( 47.22%) 0.6872* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0001 0.0015 0.0042 -0.0003 0.0171 0.0044 0.0008 -0.0039 -0.0035 -0.0006 0.9992 0.0139 0.0174 -0.0001 -0.0001 -0.0192 -0.0036 -0.0056 0.0095 0.0004 -0.0002 0.0017 -0.0001 -0.0145 -0.0005 0.0001 -0.0006 -0.0014 -0.0001 -0.0001 18. (1.97568) BD ( 1) C 7 - H 10 ( 61.48%) 0.7841* C 7 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0003 0.5435 0.0126 -0.0065 0.3009 0.0089 -0.0014 0.7831 0.0095 -0.0025 0.0009 0.0000 0.0000 0.0094 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.0067 -0.0029 -0.0030 0.0000 -0.0054 -0.0124 -0.0002 -0.0001 -0.0042 -0.0033 ( 38.52%) 0.6207* H 10 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0010 0.0012 -0.0084 -0.0014 -0.0203 0.0036 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0067 -0.0024 19. (1.98723) BD ( 1) C 8 - O 9 ( 33.75%) 0.5809* C 8 s( 25.63%)p 2.90( 74.30%)d 0.00( 0.07%) f 0.00( 0.00%) 0.0002 -0.5055 0.0284 0.0032 -0.8596 0.0262 0.0144 -0.0393 0.0371 -0.0032 0.0152 -0.0031 -0.0001 0.0107 -0.0039 -0.0014 0.0016 0.0007 0.0000 -0.0076 -0.0172 0.0116 0.0055 -0.0004 0.0059 -0.0002 0.0002 0.0002 0.0006 0.0007 ( 66.25%) 0.8139* O 9 s( 31.48%)p 2.17( 68.23%)d 0.01( 0.27%) f 0.00( 0.01%) 0.0000 -0.5611 -0.0021 0.0001 0.8230 -0.0105 -0.0035 -0.0647 0.0073 -0.0006 -0.0244 -0.0003 0.0004 -0.0152 0.0002 0.0052 0.0002 0.0015 -0.0003 -0.0410 -0.0046 0.0279 0.0011 0.0005 -0.0087 0.0005 -0.0004 -0.0007 0.0060 -0.0022 20. (1.99670) BD ( 1) C 12 - O 13 ( 34.98%) 0.5914* C 12 s( 33.18%)p 2.01( 66.76%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.5723 0.0653 0.0032 0.3525 -0.0470 0.0060 0.7341 -0.0475 -0.0039 0.0015 0.0002 -0.0001 -0.0104 0.0092 0.0000 0.0000 -0.0001 0.0000 0.0113 -0.0067 0.0081 -0.0047 0.0000 -0.0026 -0.0040 0.0000 0.0000 -0.0069 -0.0002 ( 65.02%) 0.8064* O 13 s( 41.62%)p 1.39( 57.74%)d 0.01( 0.61%) f 0.00( 0.03%) 0.0000 -0.6451 0.0108 0.0009 -0.3272 0.0088 0.0032 -0.6854 0.0243 0.0031 -0.0003 0.0001 0.0000 -0.0543 -0.0023 -0.0001 0.0000 -0.0001 0.0000 0.0417 0.0024 0.0368 0.0017 0.0000 0.0039 0.0077 0.0000 0.0000 0.0131 0.0022 21. (1.98334) BD ( 2) C 12 - O 13 ( 32.98%) 0.5743* C 12 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.0004 0.0000 0.0000 0.0092 0.0002 0.0002 -0.0062 0.0000 -0.0002 0.9987 0.0187 0.0248 -0.0002 0.0000 -0.0142 -0.0044 -0.0349 -0.0083 -0.0004 -0.0001 -0.0001 0.0000 -0.0076 -0.0003 0.0001 0.0043 -0.0012 0.0001 0.0000 ( 67.02%) 0.8187* O 13 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.40%) f 0.00( 0.02%) 0.0000 0.0003 0.0000 0.0000 0.0094 -0.0001 0.0000 -0.0052 0.0000 0.0000 0.9978 -0.0054 -0.0016 0.0004 0.0000 0.0285 0.0001 0.0568 0.0002 0.0006 0.0000 0.0001 0.0000 -0.0057 0.0000 0.0000 -0.0069 0.0089 0.0000 0.0001 22. (1.98460) BD ( 1) C 12 - H 14 ( 56.84%) 0.7539* C 12 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.05%) f 0.00( 0.00%) -0.0004 0.5447 0.0374 -0.0007 -0.5072 -0.0075 0.0074 0.6658 0.0224 -0.0093 0.0086 0.0002 -0.0001 -0.0174 0.0033 -0.0001 0.0000 0.0003 0.0000 -0.0108 -0.0019 -0.0079 -0.0003 -0.0001 0.0021 -0.0048 -0.0001 -0.0001 0.0033 -0.0020 ( 43.16%) 0.6570* H 14 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 0.9997 0.0099 0.0007 0.0146 -0.0020 -0.0140 0.0101 -0.0002 0.0001 -0.0034 0.0000 0.0000 -0.0007 0.0009 23. (1.99939) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 24. (1.99978) CR ( 1) O 2 s(100.00%) 1.0000 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 0.0000 0.0000 0.0000 25. (1.99880) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -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 26. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 27. (1.99913) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 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 0.0000 0.0000 0.0000 28. (1.99921) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 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 29. (1.99913) CR ( 1) C 7 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 30. (1.99884) 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 0.0002 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 31. (1.99977) CR ( 1) O 9 s(100.00%) 1.0000 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 0.0000 0.0000 0.0000 32. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0004 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 33. (1.99981) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -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 34. (1.96299) LP ( 1) O 2 s( 43.95%)p 1.27( 55.92%)d 0.00( 0.12%) f 0.00( 0.00%) -0.0001 0.6630 -0.0011 0.0011 0.0062 0.0005 -0.0001 -0.7450 -0.0049 -0.0017 -0.0640 -0.0001 -0.0002 -0.0016 0.0008 0.0008 -0.0001 -0.0063 0.0002 0.0317 -0.0021 0.0129 0.0005 0.0008 0.0000 0.0033 0.0008 -0.0003 -0.0006 -0.0001 35. (1.86693) LP ( 2) O 2 s( 0.08%)p99.99( 99.71%)d 2.61( 0.21%) f 0.10( 0.01%) 0.0000 0.0281 0.0000 0.0002 0.0574 -0.0001 -0.0001 0.1106 0.0011 0.0004 -0.9907 -0.0072 -0.0035 0.0028 -0.0001 0.0031 0.0000 -0.0440 0.0026 -0.0047 0.0001 -0.0087 0.0005 0.0083 -0.0011 -0.0020 -0.0024 0.0015 0.0004 0.0004 36. (1.96400) LP ( 1) O 9 s( 43.59%)p 1.29( 56.29%)d 0.00( 0.12%) f 0.00( 0.00%) -0.0001 0.6602 -0.0012 0.0011 0.4923 0.0032 0.0009 0.5643 0.0041 0.0013 -0.0451 0.0001 -0.0002 -0.0312 0.0019 0.0038 -0.0002 0.0034 -0.0001 0.0060 -0.0012 0.0133 0.0005 0.0006 -0.0020 -0.0026 0.0004 -0.0006 0.0004 0.0006 37. (1.85537) LP ( 2) O 9 s( 0.10%)p99.99( 99.69%)d 2.12( 0.21%) f 0.08( 0.01%) 0.0000 0.0313 -0.0001 0.0001 -0.0162 -0.0007 -0.0003 -0.1018 -0.0006 -0.0002 -0.9931 -0.0070 -0.0036 0.0033 -0.0001 0.0321 -0.0017 0.0311 -0.0020 -0.0031 0.0001 -0.0072 0.0004 0.0083 0.0003 0.0019 -0.0021 0.0021 -0.0005 -0.0002 38. (1.98289) LP ( 1) O 13 s( 58.28%)p 0.71( 41.62%)d 0.00( 0.10%) f 0.00( 0.00%) -0.0004 0.7634 0.0059 0.0005 -0.2725 -0.0001 -0.0016 -0.5847 0.0001 -0.0038 -0.0007 0.0000 0.0000 -0.0206 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0160 0.0003 0.0181 0.0003 0.0000 0.0008 0.0017 0.0000 0.0000 0.0039 0.0008 39. (1.88327) LP ( 2) O 13 s( 0.01%)p 1.00( 99.72%)d 0.00( 0.25%) f 0.00( 0.01%) 0.0001 -0.0046 0.0071 -0.0009 0.9028 0.0133 -0.0005 -0.4265 -0.0069 -0.0026 -0.0108 -0.0002 0.0000 0.0298 -0.0011 -0.0002 0.0000 -0.0005 0.0000 0.0405 -0.0023 -0.0009 -0.0003 0.0000 -0.0009 0.0006 0.0001 -0.0001 -0.0024 0.0119 40. (0.00426) RY*( 1) C 1 s( 0.02%)p99.99( 97.50%)d99.99( 2.32%) f 8.20( 0.16%) 0.0000 0.0012 0.0101 -0.0098 -0.0253 0.3482 0.0595 -0.0693 0.9068 0.1494 -0.0006 0.0116 0.0015 -0.0965 -0.0089 -0.0158 -0.0021 -0.0290 -0.0072 -0.1122 -0.0047 -0.0030 -0.0020 0.0001 0.0131 0.0377 -0.0033 -0.0055 0.0000 -0.0035 41. (0.00289) RY*( 2) C 1 s( 20.43%)p 1.81( 36.95%)d 2.05( 41.85%) f 0.04( 0.78%) 0.0000 0.0140 0.3636 -0.2681 -0.0030 0.5430 0.0836 0.0027 -0.2312 -0.0376 -0.0151 0.0780 0.0804 0.4103 -0.0311 0.0905 0.0159 -0.0166 -0.0070 -0.4831 0.0403 0.0480 -0.0551 0.0143 -0.0266 0.0066 0.0283 -0.0258 0.0349 -0.0643 42. (0.00215) RY*( 3) C 1 s( 1.34%)p10.23( 13.71%)d61.30( 82.13%) f 2.11( 2.82%) 0.0000 -0.0012 0.1125 0.0274 -0.0031 -0.0525 -0.0779 0.0013 0.0307 0.0345 -0.0414 -0.2047 0.2872 -0.1018 -0.0007 0.8166 -0.0212 -0.2230 -0.0020 0.1007 0.0036 0.2864 0.0418 0.1470 -0.0271 0.0021 0.0479 -0.0535 -0.0145 0.0229 43. (0.00152) RY*( 4) C 1 s( 0.01%)p 1.00( 0.55%)d99.99( 96.34%) f 5.67( 3.11%) 0.0000 0.0000 0.0090 -0.0004 -0.0009 -0.0012 -0.0268 -0.0030 -0.0073 -0.0571 -0.0029 -0.0306 0.0222 0.0860 -0.0232 -0.2701 0.0231 -0.9340 0.0737 0.0620 -0.0178 0.0040 0.0053 0.0139 0.0202 0.0579 0.1113 0.1214 0.0017 -0.0002 44. (0.00075) RY*( 5) C 1 s( 54.95%)p 0.58( 31.68%)d 0.22( 11.92%) f 0.03( 1.45%) 0.0000 0.0077 0.7406 -0.0307 -0.0503 -0.2613 0.0143 0.0189 0.0946 -0.0028 0.0035 0.4756 0.1011 -0.1536 -0.0903 -0.0962 0.0784 0.0213 -0.0299 0.2210 0.1122 0.0684 -0.0681 0.0158 0.0956 -0.0356 0.0203 -0.0192 0.0176 -0.0526 45. (0.00028) RY*( 6) C 1 s( 14.26%)p 4.09( 58.36%)d 1.55( 22.11%) f 0.37( 5.27%) 0.0000 0.0024 0.3658 -0.0939 -0.0069 -0.3563 0.1143 0.0022 0.1303 -0.0406 -0.0083 -0.6345 -0.1492 0.1181 -0.1354 -0.0091 -0.1906 0.0216 0.0745 -0.1635 0.1477 -0.3105 0.0379 0.0187 0.0076 0.0042 -0.1577 0.1297 0.0623 -0.0820 46. (0.00022) RY*( 7) C 1 s( 0.01%)p 1.00( 1.85%)d39.07( 72.44%) f13.86( 25.69%) 0.0000 -0.0008 0.0087 -0.0029 0.0088 0.0832 0.0184 0.0212 0.0911 0.0133 -0.0002 -0.0436 -0.0195 0.5124 0.3649 0.0187 -0.0093 0.0454 0.0060 0.4846 0.3009 -0.0186 0.0216 -0.0033 -0.0335 -0.0811 -0.0367 -0.0146 -0.4332 -0.2450 47. (0.00009) RY*( 8) C 1 s( 2.05%)p18.15( 37.19%)d29.34( 60.11%) f 0.32( 0.65%) 48. (0.00003) RY*( 9) C 1 s( 0.12%)p10.02( 1.19%)d99.99( 82.48%) f99.99( 16.21%) 49. (0.00003) RY*(10) C 1 s( 26.20%)p 1.65( 43.15%)d 1.13( 29.69%) f 0.04( 0.95%) 50. (0.00003) RY*(11) C 1 s( 0.48%)p46.23( 22.07%)d32.67( 15.59%) f99.99( 61.86%) 51. (0.00002) RY*(12) C 1 s( 12.61%)p 1.15( 14.52%)d 4.90( 61.73%) f 0.88( 11.14%) 52. (0.00001) RY*(13) C 1 s( 8.96%)p 1.12( 10.08%)d 8.12( 72.80%) f 0.91( 8.16%) 53. (0.00000) RY*(14) C 1 s( 1.17%)p83.15( 97.14%)d 1.32( 1.54%) f 0.13( 0.15%) 54. (0.00000) RY*(15) C 1 s( 2.07%)p32.04( 66.39%)d 8.67( 17.97%) f 6.55( 13.57%) 55. (0.00000) RY*(16) C 1 s( 2.98%)p 1.77( 5.28%)d29.41( 87.64%) f 1.37( 4.10%) 56. (0.00000) RY*(17) C 1 s( 4.47%)p 1.27( 5.67%)d17.42( 77.86%) f 2.69( 12.01%) 57. (0.00000) RY*(18) C 1 s( 3.03%)p 1.02( 3.09%)d30.26( 91.76%) f 0.70( 2.12%) 58. (0.00000) RY*(19) C 1 s( 0.28%)p 2.24( 0.64%)d 9.75( 2.77%) f99.99( 96.31%) 59. (0.00000) RY*(20) C 1 s( 0.63%)p 1.25( 0.79%)d 5.18( 3.27%) f99.99( 95.31%) 60. (0.00000) RY*(21) C 1 s( 0.66%)p 0.59( 0.39%)d21.55( 14.18%) f99.99( 84.78%) 61. (0.00000) RY*(22) C 1 s( 0.09%)p20.22( 1.73%)d99.99( 11.37%) f99.99( 86.81%) 62. (0.00000) RY*(23) C 1 s( 0.09%)p18.07( 1.58%)d99.99( 9.64%) f99.99( 88.69%) 63. (0.00000) RY*(24) C 1 s( 0.52%)p 1.25( 0.65%)d48.49( 25.19%) f99.99( 73.65%) 64. (0.00000) RY*(25) C 1 s( 42.35%)p 1.15( 48.66%)d 0.11( 4.77%) f 0.10( 4.21%) 65. (0.00241) RY*( 1) O 2 s( 0.07%)p99.99( 97.65%)d30.64( 2.23%) f 0.75( 0.05%) 0.0000 -0.0004 0.0262 -0.0062 0.0005 -0.0474 0.0162 -0.0007 -0.0850 -0.0051 -0.0102 0.9831 -0.0102 -0.0010 -0.0060 0.0225 0.0263 0.0626 -0.1251 -0.0139 0.0037 -0.0278 -0.0215 -0.0127 -0.0010 -0.0017 0.0166 -0.0085 -0.0059 -0.0012 66. (0.00128) RY*( 2) O 2 s( 6.75%)p12.75( 86.12%)d 1.02( 6.87%) f 0.04( 0.26%) 0.0000 0.0043 0.2563 0.0429 0.0010 -0.2057 0.0457 0.0058 -0.8985 0.0355 0.0019 -0.0904 -0.0040 0.0879 -0.0731 -0.0064 -0.0133 -0.0138 0.0275 -0.0896 -0.2144 0.0029 0.0218 -0.0014 -0.0419 0.0024 0.0027 0.0031 -0.0253 -0.0123 67. (0.00035) RY*( 3) O 2 s( 69.41%)p 0.28( 19.45%)d 0.11( 7.77%) f 0.05( 3.37%) 0.0000 -0.0042 0.8305 -0.0667 0.0149 0.2677 0.2104 0.0045 0.1496 -0.2361 -0.0019 -0.0007 -0.0135 -0.1319 0.0797 0.0301 -0.0153 0.0403 -0.0062 0.2123 -0.0750 0.0177 0.0112 -0.0156 -0.0338 -0.0066 0.0049 0.0245 0.0174 0.1771 68. (0.00024) RY*( 4) O 2 s( 0.67%)p99.99( 73.53%)d37.49( 25.20%) f 0.88( 0.59%) 0.0000 0.0056 -0.0571 0.0586 0.0241 0.8163 -0.1286 -0.0131 -0.1981 0.1055 0.0062 0.0278 0.0222 -0.0953 0.1506 -0.0044 0.0772 -0.0883 0.0392 -0.4415 0.0589 -0.0807 0.0068 -0.0024 0.0498 -0.0533 0.0023 -0.0013 0.0016 -0.0240 69. (0.00014) RY*( 5) O 2 s( 3.03%)p 7.35( 22.27%)d24.34( 73.77%) f 0.30( 0.92%) 0.0000 0.0068 0.1740 -0.0001 -0.0022 -0.3254 0.2938 -0.0293 0.1423 -0.0914 -0.0035 -0.0249 -0.0224 -0.0854 0.1155 -0.0954 -0.2377 0.0962 -0.0078 -0.7629 0.2398 -0.0392 -0.0330 0.0060 -0.0568 -0.0146 0.0013 -0.0089 0.0556 -0.0507 70. (0.00012) RY*( 6) O 2 s( 1.60%)p 3.41( 5.45%)d57.68( 92.19%) f 0.48( 0.76%) 0.0000 0.0069 0.1212 0.0353 -0.0150 -0.1459 0.0737 0.0022 0.1204 -0.0128 0.0285 0.0372 0.1034 0.1693 -0.0423 0.2521 0.5859 -0.6352 0.1263 -0.1977 -0.0191 0.1468 0.0649 0.0108 -0.0222 0.0287 0.0723 0.0133 -0.0148 -0.0239 71. (0.00007) RY*( 7) O 2 s( 2.50%)p 0.62( 1.56%)d36.94( 92.42%) f 1.41( 3.52%) 72. (0.00005) RY*( 8) O 2 s( 6.35%)p 1.20( 7.63%)d11.57( 73.46%) f 1.98( 12.56%) 73. (0.00003) RY*( 9) O 2 s( 33.64%)p 1.03( 34.50%)d 0.39( 13.01%) f 0.56( 18.85%) 74. (0.00003) RY*(10) O 2 s( 6.25%)p 0.52( 3.24%)d11.77( 73.50%) f 2.72( 17.01%) 75. (0.00004) RY*(11) O 2 s( 1.50%)p 2.24( 3.35%)d58.83( 88.16%) f 4.66( 6.99%) 76. (0.00000) RY*(12) O 2 s( 0.35%)p99.99( 95.81%)d10.28( 3.58%) f 0.76( 0.26%) 77. (0.00000) RY*(13) O 2 s( 5.53%)p15.45( 85.43%)d 1.62( 8.98%) f 0.01( 0.06%) 78. (0.00001) RY*(14) O 2 s( 3.19%)p 1.03( 3.29%)d28.99( 92.58%) f 0.29( 0.94%) 79. (0.00000) RY*(15) O 2 s( 44.29%)p 0.91( 40.42%)d 0.34( 14.94%) f 0.01( 0.35%) 80. (0.00000) RY*(16) O 2 s( 0.61%)p 9.32( 5.65%)d99.99( 93.71%) f 0.06( 0.03%) 81. (0.00000) RY*(17) O 2 s( 0.01%)p 1.00( 1.28%)d76.97( 98.63%) f 0.07( 0.08%) 82. (0.00000) RY*(18) O 2 s( 0.55%)p 0.61( 0.33%)d99.99( 99.02%) f 0.19( 0.10%) 83. (0.00000) RY*(19) O 2 s( 0.05%)p 1.10( 0.05%)d10.48( 0.50%) f99.99( 99.40%) 84. (0.00000) RY*(20) O 2 s( 3.16%)p 1.16( 3.68%)d 1.33( 4.22%) f28.10( 88.94%) 85. (0.00000) RY*(21) O 2 s( 2.75%)p 0.52( 1.44%)d 1.30( 3.57%) f33.59( 92.24%) 86. (0.00000) RY*(22) O 2 s( 0.10%)p 2.24( 0.21%)d73.15( 6.97%) f99.99( 92.72%) 87. (0.00000) RY*(23) O 2 s( 0.14%)p 0.37( 0.05%)d13.95( 1.91%) f99.99( 97.90%) 88. (0.00000) RY*(24) O 2 s( 3.50%)p 2.05( 7.18%)d 3.79( 13.26%) f21.74( 76.07%) 89. (0.00001) RY*(25) O 2 s( 4.08%)p 0.32( 1.31%)d 2.12( 8.63%) f21.09( 85.98%) 90. (0.00391) RY*( 1) C 3 s( 14.78%)p 3.26( 48.10%)d 2.48( 36.64%) f 0.03( 0.48%) 0.0000 -0.0009 0.3832 -0.0302 -0.0061 0.6086 0.0116 -0.0215 0.0312 0.0110 -0.0214 0.3190 0.0816 -0.0698 0.0064 -0.4638 -0.0082 0.2738 0.0463 -0.2149 -0.0929 0.1139 -0.0377 0.0359 0.0025 0.0082 -0.0071 0.0443 -0.0353 -0.0140 91. (0.00348) RY*( 2) C 3 s( 1.26%)p74.21( 93.31%)d 4.26( 5.36%) f 0.06( 0.08%) 0.0000 -0.0324 0.1002 0.0385 -0.0067 -0.1254 0.0465 0.0234 0.9490 -0.1051 0.0010 0.0541 -0.0065 0.0031 0.1840 0.0398 -0.0044 -0.0219 0.0105 0.0152 -0.0676 0.1118 -0.0145 0.0026 -0.0208 0.0124 0.0037 0.0035 -0.0093 0.0078 92. (0.00282) RY*( 3) C 3 s( 10.35%)p 3.52( 36.48%)d 5.06( 52.42%) f 0.07( 0.75%) 0.0000 -0.0001 0.3213 -0.0176 -0.0058 0.4520 -0.0314 -0.0217 0.0114 0.0260 0.0147 -0.3875 -0.0886 -0.0891 -0.0119 0.5508 0.0531 -0.3388 -0.0363 -0.2616 -0.1379 0.0586 -0.0541 -0.0422 0.0003 0.0231 0.0141 -0.0516 -0.0474 -0.0066 93. (0.00205) RY*( 4) C 3 s( 33.88%)p 0.99( 33.60%)d 0.95( 32.33%) f 0.01( 0.19%) 0.0000 0.0129 0.5696 -0.1194 0.0202 -0.5200 0.1221 -0.0283 -0.2176 0.0387 -0.0015 -0.0238 -0.0067 -0.3458 0.3933 -0.0450 0.0126 0.0286 -0.0082 -0.1186 -0.0549 0.1593 -0.0599 0.0028 -0.0065 0.0254 -0.0040 0.0025 -0.0139 -0.0307 94. (0.00096) RY*( 5) C 3 s( 24.99%)p 0.57( 14.29%)d 2.39( 59.67%) f 0.04( 1.05%) 0.0000 0.0028 0.4814 0.1348 -0.0027 -0.2237 0.0331 -0.0186 -0.0344 0.0782 -0.0017 0.2900 -0.0008 0.6408 -0.3680 0.1239 -0.0364 -0.1251 0.0528 0.0267 -0.0883 -0.0762 -0.0338 -0.0098 -0.0476 0.0001 -0.0120 0.0174 -0.0853 -0.0198 95. (0.00089) RY*( 6) C 3 s( 3.19%)p19.23( 61.37%)d10.86( 34.65%) f 0.25( 0.80%) 0.0000 0.0007 0.1710 0.0518 0.0020 -0.0541 -0.0164 -0.0047 0.0672 0.0014 0.0019 -0.7784 0.0046 0.2604 -0.1450 -0.3523 0.0836 0.3268 -0.1060 0.0633 0.0391 0.0255 -0.0477 0.0300 -0.0178 -0.0063 0.0224 -0.0649 -0.0255 -0.0366 96. (0.00034) RY*( 7) C 3 s( 1.31%)p 1.04( 1.36%)d69.28( 90.49%) f 5.24( 6.85%) 0.0000 -0.0027 -0.0593 0.0976 0.0044 -0.0792 -0.0217 -0.0056 0.0223 -0.0545 -0.0001 0.0558 0.0132 0.0041 -0.1992 0.1025 0.0762 0.0701 0.0986 -0.3936 0.6714 0.4236 -0.2215 0.0087 -0.0039 -0.0020 0.0300 0.0226 0.0657 -0.2503 97. (0.00032) RY*( 8) C 3 s( 0.26%)p 5.89( 1.53%)d99.99( 94.40%) f14.67( 3.81%) 0.0000 -0.0007 -0.0174 0.0479 -0.0007 -0.0203 0.0035 -0.0022 0.0145 -0.0201 -0.0026 -0.0443 -0.1109 -0.0175 -0.0537 -0.2594 -0.7043 -0.3456 -0.4775 -0.1491 0.0707 0.0455 -0.0269 -0.0455 -0.0052 0.0062 -0.1837 0.0165 -0.0087 -0.0435 98. (0.00023) RY*( 9) C 3 s( 4.30%)p 1.30( 5.61%)d18.66( 80.30%) f 2.27( 9.79%) 0.0000 -0.0068 0.1657 0.1246 -0.0108 -0.0754 0.0429 0.0031 0.1477 0.1618 0.0015 -0.0164 -0.0119 -0.3508 -0.2793 -0.0070 -0.0082 0.0678 0.0530 -0.2192 0.2290 -0.6593 0.2437 0.0136 0.0445 -0.2852 -0.0051 -0.0183 0.0567 -0.1038 99. (0.00018) RY*(10) C 3 s( 9.16%)p 2.46( 22.49%)d 7.13( 65.32%) f 0.33( 3.03%) 0.0000 -0.0020 0.3022 0.0170 0.0046 0.0998 -0.4328 0.0187 0.0168 -0.1582 -0.0016 0.0337 0.0287 -0.2647 -0.1555 0.0291 -0.0344 -0.0891 -0.0312 0.6744 0.2776 0.0291 -0.1234 -0.0313 0.1323 0.0433 -0.0275 0.0359 0.0192 -0.0867 100. (0.00012) RY*(11) C 3 s( 2.54%)p11.14( 28.34%)d25.25( 64.24%) f 1.92( 4.88%) 0.0000 0.0010 -0.0658 0.1453 0.0028 -0.0567 0.4560 0.0185 0.0460 0.2637 0.0001 0.0051 0.0125 -0.3426 -0.5202 -0.0469 0.0966 -0.0554 -0.0595 0.1682 -0.3100 0.2978 -0.1524 -0.0222 0.1731 0.0575 0.0132 -0.0133 0.1085 -0.0537 101. (0.00009) RY*(12) C 3 s( 0.08%)p36.84( 2.89%)d99.99( 92.26%) f60.77( 4.77%) 102. (0.00007) RY*(13) C 3 s( 1.87%)p26.76( 49.96%)d15.96( 29.80%) f 9.84( 18.38%) 103. (0.00003) RY*(14) C 3 s( 1.54%)p33.75( 51.90%)d16.14( 24.82%) f14.14( 21.74%) 104. (0.00004) RY*(15) C 3 s( 62.48%)p 0.03( 1.65%)d 0.16( 9.79%) f 0.42( 26.07%) 105. (0.00002) RY*(16) C 3 s( 6.77%)p 2.41( 16.32%)d 2.32( 15.72%) f 9.03( 61.18%) 106. (0.00000) RY*(17) C 3 s( 0.33%)p99.99( 95.06%)d11.53( 3.77%) f 2.56( 0.84%) 107. (0.00001) RY*(18) C 3 s( 4.82%)p 0.36( 1.72%)d19.03( 91.78%) f 0.35( 1.68%) 108. (0.00000) RY*(19) C 3 s( 0.02%)p29.71( 0.54%)d99.99( 1.97%) f99.99( 97.47%) 109. (0.00000) RY*(20) C 3 s( 3.39%)p 0.44( 1.50%)d 1.45( 4.93%) f26.60( 90.18%) 110. (0.00001) RY*(21) C 3 s( 3.14%)p 0.43( 1.35%)d 2.68( 8.41%) f27.72( 87.10%) 111. (0.00000) RY*(22) C 3 s( 0.13%)p61.84( 7.76%)d78.48( 9.85%) f99.99( 82.26%) 112. (0.00000) RY*(23) C 3 s( 0.25%)p31.08( 7.79%)d22.01( 5.52%) f99.99( 86.44%) 113. (0.00000) RY*(24) C 3 s( 8.96%)p 0.12( 1.10%)d 0.26( 2.31%) f 9.78( 87.63%) 114. (0.00000) RY*(25) C 3 s( 0.23%)p60.85( 14.26%)d99.99( 82.99%) f10.72( 2.51%) 115. (0.00408) RY*( 1) C 4 s( 0.46%)p99.99( 87.71%)d25.86( 11.79%) f 0.10( 0.04%) 0.0000 0.0124 0.0654 -0.0113 -0.0001 -0.6079 -0.0731 0.0149 -0.7039 0.0809 0.0019 -0.0077 -0.0001 -0.0614 0.1385 -0.0073 -0.0010 -0.0024 0.0070 0.1150 -0.2837 -0.0305 -0.0130 -0.0002 -0.0065 -0.0046 -0.0002 0.0005 0.0154 0.0120 116. (0.00349) RY*( 2) C 4 s( 4.51%)p18.69( 84.34%)d 2.43( 10.98%) f 0.04( 0.17%) 0.0000 0.0058 0.2090 0.0377 0.0181 0.7664 -0.0555 0.0032 -0.4967 0.0756 -0.0021 0.0020 0.0077 -0.0054 0.1471 0.0033 0.0093 0.0034 -0.0074 0.2455 -0.1435 -0.0835 0.0110 0.0006 -0.0189 -0.0241 -0.0025 -0.0026 0.0245 0.0120 117. (0.00152) RY*( 3) C 4 s( 0.84%)p99.99( 93.83%)d 5.45( 4.56%) f 0.93( 0.78%) 0.0000 -0.0006 0.0902 0.0149 -0.0026 -0.0265 -0.0109 0.0009 0.0324 0.0114 -0.0109 0.9596 0.1235 0.0232 -0.0171 0.0999 0.1230 -0.1088 -0.0730 0.0418 -0.0224 -0.0008 -0.0146 -0.0436 -0.0068 0.0009 0.0528 -0.0539 0.0015 0.0112 118. (0.00121) RY*( 4) C 4 s( 57.21%)p 0.31( 17.86%)d 0.40( 22.75%) f 0.04( 2.17%) 0.0000 -0.0032 0.7458 0.1259 -0.0168 -0.1592 -0.0082 0.0030 0.3757 0.0018 -0.0010 -0.1081 -0.0065 -0.0335 0.0196 -0.0028 0.0015 0.0261 -0.0064 0.4028 -0.2163 -0.1271 0.0094 0.0057 -0.0621 -0.0205 -0.0120 0.0058 0.0404 0.1250 119. (0.00065) RY*( 5) C 4 s( 2.37%)p 7.39( 17.49%)d33.46( 79.19%) f 0.41( 0.96%) 0.0000 0.0039 0.0687 0.1376 0.0184 0.0102 0.4104 -0.0062 0.0066 -0.0694 0.0002 0.0328 0.0039 -0.7484 0.3725 -0.0107 0.0137 -0.0060 -0.0007 -0.2221 0.1172 -0.1619 0.0578 -0.0034 0.0499 -0.0431 0.0010 -0.0076 0.0713 -0.0094 120. (0.00039) RY*( 6) C 4 s( 0.00%)p 1.00( 2.73%)d34.09( 92.91%) f 1.60( 4.36%) 0.0000 -0.0010 0.0041 0.0040 -0.0016 0.0074 -0.0095 -0.0007 0.0158 -0.0105 0.0218 0.0977 -0.1293 0.0188 0.0171 -0.5292 -0.3844 -0.4710 0.5240 0.0207 -0.0087 -0.0463 0.0405 -0.0251 -0.0116 -0.0140 0.1965 0.0627 0.0051 0.0065 121. (0.00039) RY*( 7) C 4 s( 23.36%)p 0.16( 3.84%)d 2.81( 65.76%) f 0.30( 7.05%) 0.0000 -0.0097 0.4831 0.0101 0.0131 -0.0199 -0.0588 0.0113 -0.1559 0.0987 -0.0003 -0.0111 0.0030 0.2985 -0.0382 0.0045 -0.0100 0.0107 -0.0018 -0.6379 0.2640 -0.2817 0.1040 -0.0025 -0.0032 -0.1683 -0.0051 0.0023 0.0358 -0.2020 122. (0.00020) RY*( 8) C 4 s( 0.30%)p24.27( 7.31%)d99.99( 89.87%) f 8.36( 2.52%) 0.0000 0.0029 0.0548 0.0005 0.0028 0.0084 -0.0209 0.0012 -0.0075 0.0089 -0.0061 0.1676 -0.2106 -0.0308 0.0285 0.0572 -0.7448 0.5522 -0.0923 -0.0296 0.0069 0.1388 -0.0721 -0.0945 0.0322 0.0368 0.0548 0.1039 0.0075 -0.0053 123. (0.00018) RY*( 9) C 4 s( 13.75%)p 0.17( 2.34%)d 5.67( 77.97%) f 0.43( 5.94%) 0.0000 0.0176 0.3316 -0.1651 0.0195 0.0547 -0.0993 0.0075 -0.0430 -0.0700 0.0015 -0.0406 0.0409 -0.1545 0.0222 -0.0276 0.0994 -0.1300 0.0551 -0.2705 -0.0523 0.7225 -0.3560 0.0244 0.0998 0.2168 0.0092 -0.0078 -0.0308 -0.0280 124. (0.00013) RY*(10) C 4 s( 0.54%)p99.99( 73.66%)d26.06( 14.02%) f21.92( 11.79%) 0.0000 -0.0014 0.0709 0.0186 -0.0006 0.0098 0.7132 0.0032 -0.1594 -0.4484 0.0000 0.0033 -0.0376 0.3078 -0.1677 0.0171 -0.0140 0.0032 0.0037 -0.0470 -0.0878 0.0814 -0.0158 0.0004 -0.2597 0.0658 0.0016 0.0091 -0.0736 0.2016 125. (0.00008) RY*(11) C 4 s( 22.92%)p 0.17( 3.92%)d 2.64( 60.61%) f 0.55( 12.55%) 126. (0.00004) RY*(12) C 4 s( 0.85%)p10.71( 9.09%)d75.85( 64.43%) f30.17( 25.63%) 127. (0.00004) RY*(13) C 4 s( 42.81%)p 0.43( 18.29%)d 0.74( 31.71%) f 0.17( 7.19%) 128. (0.00002) RY*(14) C 4 s( 5.15%)p12.73( 65.56%)d 4.32( 22.23%) f 1.37( 7.06%) 129. (0.00001) RY*(15) C 4 s( 0.23%)p99.99( 61.85%)d99.99( 37.89%) f 0.17( 0.04%) 130. (0.00001) RY*(16) C 4 s( 0.04%)p99.99( 31.06%)d99.99( 68.89%) f 0.31( 0.01%) 131. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 0.47%)d99.99( 99.50%) f 0.05( 0.02%) 132. (0.00000) RY*(18) C 4 s( 9.89%)p 0.03( 0.26%)d 9.06( 89.59%) f 0.03( 0.27%) 133. (0.00000) RY*(19) C 4 s( 0.02%)p29.84( 0.73%)d36.98( 0.91%) f99.99( 98.34%) 134. (0.00000) RY*(20) C 4 s( 0.91%)p 8.22( 7.49%)d 4.57( 4.16%) f95.96( 87.43%) 135. (0.00000) RY*(21) C 4 s( 1.21%)p 0.35( 0.43%)d 7.91( 9.58%) f73.26( 88.78%) 136. (0.00000) RY*(22) C 4 s( 0.04%)p26.07( 0.94%)d99.99( 3.89%) f99.99( 95.13%) 137. (0.00001) RY*(23) C 4 s( 0.08%)p11.56( 0.95%)d22.35( 1.85%) f99.99( 97.12%) 138. (0.00000) RY*(24) C 4 s( 11.48%)p 0.23( 2.62%)d 0.41( 4.70%) f 7.07( 81.20%) 139. (0.00001) RY*(25) C 4 s( 1.11%)p 5.01( 5.54%)d27.09( 29.97%) f57.28( 63.38%) 140. (0.00744) RY*( 1) C 5 s( 0.72%)p99.99( 92.07%)d 9.94( 7.18%) f 0.04( 0.03%) 0.0000 -0.0043 0.0837 0.0142 -0.0128 0.7822 0.0119 0.0061 0.5540 -0.0395 0.0001 -0.0055 -0.0008 0.0459 0.0082 -0.0005 0.0012 -0.0027 0.0021 0.1926 -0.1661 0.0684 -0.0149 -0.0001 0.0108 0.0057 0.0004 -0.0001 -0.0106 -0.0009 141. (0.00341) RY*( 2) C 5 s( 5.87%)p13.91( 81.68%)d 2.07( 12.14%) f 0.05( 0.31%) 0.0000 -0.0047 0.2237 -0.0930 0.0020 0.4563 0.0070 -0.0133 -0.7786 0.0417 0.0002 -0.0198 -0.0008 0.2204 -0.1776 0.0072 0.0006 -0.0064 -0.0013 0.1602 -0.1217 -0.0126 0.0241 0.0000 0.0003 -0.0191 0.0010 0.0002 -0.0196 0.0484 142. (0.00160) RY*( 3) C 5 s( 0.05%)p99.99( 73.51%)d99.99( 26.17%) f 4.82( 0.26%) 0.0000 0.0003 0.0228 0.0049 0.0000 -0.0104 -0.0012 0.0001 0.0134 -0.0003 0.0104 -0.8546 -0.0668 -0.0214 0.0081 0.4737 -0.1390 -0.1174 0.0558 -0.0226 0.0051 -0.0002 -0.0002 0.0485 0.0031 -0.0002 0.0094 0.0128 -0.0016 -0.0017 143. (0.00126) RY*( 4) C 5 s( 8.32%)p 0.82( 6.86%)d 9.95( 82.84%) f 0.24( 1.98%) 0.0000 0.0009 0.2681 0.1066 0.0012 0.1489 -0.0022 0.0077 -0.1692 0.1318 0.0000 0.0198 0.0041 -0.8611 0.2611 -0.0100 0.0073 0.0081 -0.0148 -0.0323 0.0465 0.1135 -0.0467 -0.0016 0.0565 0.0489 0.0009 0.0036 -0.0512 -0.1075 144. (0.00081) RY*( 5) C 5 s( 1.71%)p 3.24( 5.53%)d54.09( 92.42%) f 0.20( 0.34%) 0.0000 0.0074 0.1305 -0.0002 -0.0091 0.2162 -0.0769 -0.0148 -0.0050 -0.0433 0.0002 0.0213 0.0017 0.1144 -0.0168 0.0047 0.0123 0.0055 -0.0241 -0.9533 0.0063 0.0191 -0.0302 -0.0020 0.0124 0.0033 -0.0001 0.0056 0.0254 -0.0501 145. (0.00065) RY*( 6) C 5 s( 77.00%)p 0.20( 15.34%)d 0.08( 5.93%) f 0.02( 1.73%) 0.0000 0.0006 0.8715 0.1021 0.0089 -0.2441 0.1492 0.0126 0.1732 -0.2022 0.0002 0.0214 -0.0018 0.1290 -0.1773 0.0002 0.0070 -0.0049 -0.0217 0.0767 0.0526 -0.0228 -0.0394 -0.0020 0.0215 -0.0136 0.0023 0.0049 -0.1278 0.0162 146. (0.00046) RY*( 7) C 5 s( 0.10%)p17.31( 1.72%)d99.99( 94.79%) f33.95( 3.38%) 0.0000 0.0002 0.0281 0.0143 -0.0001 0.0032 0.0007 0.0001 -0.0025 -0.0075 -0.0092 -0.1205 -0.0508 0.0006 0.0037 -0.2936 -0.1345 0.2925 0.8702 -0.0225 0.0089 0.0034 0.0139 0.0089 -0.0020 0.0037 0.0495 -0.1765 -0.0069 -0.0092 147. (0.00029) RY*( 8) C 5 s( 39.67%)p 0.16( 6.32%)d 1.14( 45.38%) f 0.22( 8.63%) 0.0000 -0.0044 -0.1965 0.5984 0.0055 0.1388 0.1432 0.0065 -0.0744 -0.1334 0.0001 -0.0008 -0.0018 0.0438 -0.2052 0.0020 -0.0107 -0.0085 -0.0070 0.0094 0.5525 0.2585 -0.1934 0.0011 -0.0165 0.0367 0.0031 0.0023 -0.2635 0.1233 148. (0.00021) RY*( 9) C 5 s( 0.00%)p 1.00( 1.00%)d83.35( 83.31%) f15.69( 15.68%) 0.0000 0.0000 0.0055 0.0036 0.0000 0.0020 -0.0021 -0.0001 -0.0006 -0.0053 0.0080 0.0046 0.0994 -0.0068 0.0034 -0.3087 -0.6186 -0.5949 0.0206 -0.0137 -0.0089 -0.0187 0.0127 0.0660 0.0054 0.0048 -0.3889 -0.0332 -0.0076 -0.0010 149. (0.00012) RY*(10) C 5 s( 5.51%)p 0.40( 2.19%)d14.77( 81.31%) f 2.00( 10.99%) 0.0000 -0.0045 0.0070 0.2345 -0.0035 0.1036 -0.0583 -0.0024 0.0094 0.0876 0.0000 -0.0019 0.0005 -0.0372 0.1234 -0.0020 0.0100 0.0159 -0.0085 -0.0154 0.1220 -0.8807 0.0729 0.0021 -0.2164 -0.0814 0.0068 0.0023 -0.2000 0.1279 150. (0.00009) RY*(11) C 5 s( 3.91%)p13.83( 54.14%)d 2.66( 10.43%) f 8.05( 31.52%) 151. (0.00007) RY*(12) C 5 s( 3.05%)p 7.81( 23.81%)d22.05( 67.25%) f 1.93( 5.89%) 152. (0.00005) RY*(13) C 5 s( 17.45%)p 0.99( 17.31%)d 2.83( 49.39%) f 0.91( 15.85%) 153. (0.00001) RY*(14) C 5 s( 8.21%)p 7.48( 61.39%)d 2.44( 20.02%) f 1.27( 10.39%) 154. (0.00001) RY*(15) C 5 s( 0.00%)p 1.00( 23.27%)d 3.18( 74.07%) f 0.11( 2.66%) 155. (0.00002) RY*(16) C 5 s( 0.38%)p68.00( 25.71%)d49.35( 18.65%) f99.99( 55.26%) 156. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 2.32%)d38.08( 88.31%) f 4.04( 9.36%) 157. (0.00000) RY*(18) C 5 s( 4.81%)p 0.27( 1.32%)d18.54( 89.22%) f 0.97( 4.66%) 158. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 0.21%)d 2.14( 0.46%) f99.99( 99.33%) 159. (0.00001) RY*(20) C 5 s( 1.06%)p 0.85( 0.90%)d 4.26( 4.50%) f88.55( 93.55%) 160. (0.00000) RY*(21) C 5 s( 0.47%)p 6.30( 2.93%)d23.60( 10.99%) f99.99( 85.61%) 161. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 0.66%)d40.38( 26.55%) f99.99( 72.79%) 162. (0.00000) RY*(23) C 5 s( 0.01%)p 1.00( 0.02%)d99.99( 3.51%) f99.99( 96.47%) 163. (0.00000) RY*(24) C 5 s( 21.73%)p 0.13( 2.81%)d 0.10( 2.21%) f 3.37( 73.25%) 164. (0.00000) RY*(25) C 5 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.79%) f 0.00( 0.02%) 165. (0.00557) RY*( 1) C 6 s( 0.12%)p99.99( 80.82%)d99.99( 19.02%) f 0.31( 0.04%) 0.0000 -0.0083 0.0329 -0.0091 -0.0140 0.7429 -0.0287 0.0171 -0.5041 0.0251 0.0002 -0.0130 0.0000 -0.3250 0.2886 -0.0031 0.0028 0.0037 -0.0036 -0.0044 0.0322 -0.0009 0.0143 0.0003 -0.0130 0.0055 -0.0002 -0.0001 0.0058 -0.0123 166. (0.00168) RY*( 2) C 6 s( 0.35%)p99.99( 94.90%)d12.96( 4.58%) f 0.49( 0.17%) 0.0000 0.0095 -0.0291 0.0509 0.0234 0.6085 -0.0939 0.0175 0.7486 -0.0836 0.0004 -0.0393 -0.0056 0.1508 -0.0847 0.0265 0.0031 -0.0172 0.0091 0.1173 0.0069 -0.0295 -0.0084 0.0021 -0.0178 0.0036 -0.0010 -0.0046 -0.0044 0.0370 167. (0.00138) RY*( 3) C 6 s( 0.14%)p99.99( 71.81%)d99.99( 26.89%) f 8.13( 1.16%) 0.0000 -0.0002 0.0367 0.0087 -0.0007 -0.0333 0.0051 -0.0008 -0.0397 0.0116 0.0048 -0.8402 -0.0967 0.0130 -0.0019 0.4105 -0.0202 -0.3093 0.0636 -0.0083 0.0006 -0.0025 -0.0018 0.0330 0.0027 -0.0001 -0.0068 -0.1021 0.0000 0.0008 168. (0.00105) RY*( 4) C 6 s( 7.43%)p 0.79( 5.88%)d10.96( 81.45%) f 0.70( 5.24%) 0.0000 -0.0030 0.2668 -0.0557 -0.0024 -0.1414 -0.1506 -0.0160 0.0687 -0.1057 -0.0002 -0.0013 -0.0002 -0.3435 0.0939 -0.0030 0.0047 -0.0070 0.0043 0.7713 -0.3042 -0.0151 -0.0015 0.0002 -0.0571 -0.0407 -0.0046 0.0002 0.1088 -0.1886 169. (0.00064) RY*( 5) C 6 s( 42.45%)p 0.23( 9.74%)d 1.10( 46.79%) f 0.02( 1.02%) 0.0000 0.0028 0.6069 0.2370 0.0056 0.1382 -0.0345 0.0017 -0.2689 0.0500 0.0004 0.0477 0.0005 0.6442 -0.1523 0.0103 0.0300 0.0109 0.0294 0.1161 -0.0946 -0.0551 -0.0468 -0.0026 0.0191 -0.0200 -0.0095 0.0068 0.0938 0.0227 170. (0.00047) RY*( 6) C 6 s( 0.07%)p99.99( 7.67%)d99.99( 89.35%) f41.58( 2.91%) 0.0000 0.0001 0.0203 0.0169 0.0000 0.0098 -0.0074 0.0003 -0.0085 -0.0058 -0.0058 -0.2687 0.0650 0.0439 -0.0097 -0.4925 -0.5647 -0.0074 -0.5740 0.0107 -0.0180 -0.0033 -0.0002 0.0122 -0.0044 -0.0026 0.1628 -0.0485 0.0095 -0.0032 171. (0.00022) RY*( 7) C 6 s( 4.17%)p 2.13( 8.89%)d20.22( 84.38%) f 0.61( 2.56%) 0.0000 -0.0123 0.1917 0.0696 0.0051 -0.0366 0.0515 0.0038 0.0999 0.2736 -0.0001 0.0025 0.0027 -0.2078 -0.0302 -0.0048 -0.0018 0.0127 -0.0044 -0.1357 0.0231 -0.8494 0.2429 0.0022 -0.0276 0.1463 0.0030 -0.0005 0.0367 -0.0456 172. (0.00018) RY*( 8) C 6 s( 6.85%)p 7.97( 54.58%)d 4.41( 30.18%) f 1.23( 8.39%) 0.0000 0.0038 0.1897 0.1803 0.0211 0.0302 0.5320 0.0077 0.1860 0.4762 -0.0002 0.0068 0.0033 -0.1792 0.0741 -0.0009 -0.0071 0.0001 -0.0025 -0.1968 -0.3580 0.2802 -0.1368 -0.0009 -0.1193 -0.1518 -0.0038 -0.0005 0.1124 -0.1844 173. (0.00009) RY*( 9) C 6 s( 0.01%)p99.99( 21.50%)d99.99( 72.84%) f99.99( 5.65%) 174. (0.00008) RY*(10) C 6 s( 9.21%)p 3.69( 33.99%)d 5.48( 50.45%) f 0.69( 6.36%) 175. (0.00008) RY*(11) C 6 s( 57.66%)p 0.08( 4.57%)d 0.41( 23.88%) f 0.24( 13.90%) 176. (0.00003) RY*(12) C 6 s( 7.33%)p 8.76( 64.14%)d 1.86( 13.63%) f 2.03( 14.90%) 177. (0.00002) RY*(13) C 6 s( 19.64%)p 0.32( 6.35%)d 2.58( 50.59%) f 1.19( 23.42%) 178. (0.00000) RY*(14) C 6 s( 2.57%)p 0.47( 1.21%)d36.62( 94.04%) f 0.85( 2.19%) 179. (0.00000) RY*(15) C 6 s( 0.83%)p99.99( 93.33%)d 6.35( 5.28%) f 0.68( 0.56%) 180. (0.00001) RY*(16) C 6 s( 6.62%)p 0.77( 5.11%)d12.51( 82.80%) f 0.83( 5.47%) 181. (0.00001) RY*(17) C 6 s( 2.04%)p 4.16( 8.46%)d41.42( 84.30%) f 2.56( 5.21%) 182. (0.00000) RY*(18) C 6 s( 12.78%)p 0.26( 3.36%)d 6.56( 83.82%) f 0.00( 0.03%) 183. (0.00001) RY*(19) C 6 s( 5.97%)p 1.54( 9.17%)d 0.80( 4.75%) f13.42( 80.11%) 184. (0.00000) RY*(20) C 6 s( 5.24%)p 0.47( 2.45%)d 0.87( 4.58%) f16.73( 87.72%) 185. (0.00000) RY*(21) C 6 s( 2.32%)p 3.37( 7.80%)d 2.96( 6.85%) f35.83( 83.03%) 186. (0.00000) RY*(22) C 6 s( 1.74%)p 0.56( 0.98%)d 5.46( 9.52%) f50.34( 87.76%) 187. (0.00000) RY*(23) C 6 s( 2.35%)p 0.35( 0.83%)d 4.32( 10.14%) f36.93( 86.69%) 188. (0.00000) RY*(24) C 6 s( 1.70%)p 1.34( 2.27%)d10.71( 18.21%) f45.75( 77.81%) 189. (0.00000) RY*(25) C 6 s( 0.44%)p 0.94( 0.42%)d 3.38( 1.50%) f99.99( 97.64%) 190. (0.00439) RY*( 1) C 7 s( 0.37%)p99.99( 70.83%)d77.51( 28.54%) f 0.73( 0.27%) 0.0000 0.0104 0.0582 0.0135 -0.0051 0.5109 -0.0808 -0.0203 0.6635 -0.0020 0.0003 0.0012 0.0012 -0.3158 0.3221 -0.0057 0.0038 0.0020 -0.0010 0.1611 -0.2333 -0.0363 -0.0104 0.0008 -0.0153 -0.0007 0.0010 0.0013 -0.0465 0.0167 191. (0.00242) RY*( 2) C 7 s( 10.33%)p 8.30( 85.67%)d 0.38( 3.94%) f 0.01( 0.07%) 0.0000 -0.0087 0.3204 0.0230 0.0202 0.7134 -0.1587 -0.0078 -0.5633 0.0644 -0.0031 0.0205 0.0134 -0.0947 -0.0635 0.0037 0.0199 -0.0113 0.0011 -0.1548 0.0335 -0.0269 -0.0044 0.0009 -0.0109 0.0061 0.0028 0.0029 -0.0002 -0.0230 192. (0.00148) RY*( 3) C 7 s( 0.03%)p99.99( 95.58%)d99.99( 3.40%) f39.75( 1.00%) 0.0000 0.0002 0.0144 0.0065 -0.0022 -0.0292 0.0023 0.0007 0.0119 -0.0082 -0.0121 0.9707 0.1110 -0.0135 0.0065 0.1227 0.0843 0.1003 -0.0372 -0.0040 0.0029 0.0068 -0.0095 -0.0499 -0.0023 0.0008 0.0553 -0.0664 -0.0029 0.0016 193. (0.00102) RY*( 4) C 7 s( 58.71%)p 0.31( 18.12%)d 0.37( 21.95%) f 0.02( 1.22%) 0.0000 0.0016 0.7571 0.1177 -0.0253 -0.3860 0.1396 0.0066 -0.1059 0.0101 -0.0013 -0.0256 0.0049 -0.3623 0.1517 -0.0103 0.0293 -0.0255 0.0025 0.2019 -0.1233 -0.0878 -0.0018 0.0036 -0.0414 0.0342 0.0000 0.0091 -0.0955 0.0096 194. (0.00053) RY*( 5) C 7 s( 11.89%)p 0.77( 9.16%)d 6.13( 72.89%) f 0.51( 6.06%) 0.0000 0.0026 0.3433 0.0326 0.0093 0.1485 0.0905 -0.0178 0.1917 -0.1552 0.0002 0.0103 0.0010 0.6295 -0.3806 0.0042 -0.0092 0.0073 0.0024 0.3096 -0.2575 -0.1544 0.0396 -0.0010 0.0826 -0.0045 0.0006 -0.0006 0.1317 -0.1909 195. (0.00037) RY*( 6) C 7 s( 0.34%)p15.48( 5.29%)d99.99( 91.09%) f 9.60( 3.28%) 0.0000 -0.0014 0.0576 -0.0100 -0.0031 -0.0111 -0.0212 0.0008 0.0104 0.0518 0.0167 0.0306 -0.2198 -0.0119 0.0061 -0.0545 -0.7624 0.5608 0.0290 -0.0740 -0.0029 -0.0557 0.0512 -0.0464 -0.0049 0.0200 -0.0543 -0.1651 -0.0004 -0.0049 196. (0.00030) RY*( 7) C 7 s( 6.52%)p 2.74( 17.86%)d11.07( 72.22%) f 0.52( 3.40%) 0.0000 -0.0082 0.2470 -0.0641 -0.0223 -0.0943 -0.1816 0.0039 0.3127 0.1945 -0.0018 -0.0059 0.0237 0.0625 -0.0876 -0.0024 0.0923 -0.0699 0.0016 -0.6827 0.1501 -0.3944 0.2301 0.0080 0.0242 0.1349 0.0028 0.0197 0.1037 -0.0628 197. (0.00015) RY*( 8) C 7 s( 0.08%)p68.52( 5.31%)d99.99( 89.54%) f65.60( 5.08%) 0.0000 0.0020 0.0275 0.0041 -0.0032 -0.0290 -0.1337 -0.0010 0.0198 0.0179 -0.0107 0.1639 -0.0816 0.0001 -0.0252 -0.3477 -0.3471 -0.6239 0.4995 -0.0084 -0.0214 0.1006 -0.0626 -0.0326 0.0331 -0.0419 -0.1683 -0.1314 0.0203 -0.0296 198. (0.00012) RY*( 9) C 7 s( 4.02%)p17.56( 70.61%)d 3.81( 15.32%) f 2.50( 10.05%) 0.0000 -0.0089 -0.1023 0.1723 0.0082 0.1697 0.7251 0.0063 -0.0013 -0.3855 -0.0018 0.0317 -0.0419 -0.0769 -0.0450 -0.0553 -0.0610 -0.1051 0.0807 -0.1676 0.1122 -0.2700 0.0859 -0.0024 -0.1436 0.2100 -0.0329 -0.0209 -0.1448 0.1153 199. (0.00008) RY*(10) C 7 s( 21.05%)p 0.56( 11.75%)d 2.51( 52.79%) f 0.68( 14.42%) 200. (0.00005) RY*(11) C 7 s( 2.53%)p 3.22( 8.14%)d33.44( 84.68%) f 1.83( 4.64%) 201. (0.00001) RY*(12) C 7 s( 64.55%)p 0.02( 1.30%)d 0.41( 26.44%) f 0.12( 7.71%) 202. (0.00001) RY*(13) C 7 s( 0.02%)p99.99( 4.25%)d99.99( 94.19%) f97.12( 1.55%) 203. (0.00002) RY*(14) C 7 s( 2.43%)p34.78( 84.38%)d 1.89( 4.59%) f 3.54( 8.60%) 204. (0.00000) RY*(15) C 7 s( 0.21%)p99.99( 88.96%)d48.79( 10.46%) f 1.74( 0.37%) 205. (0.00001) RY*(16) C 7 s( 5.51%)p 1.29( 7.13%)d15.78( 86.99%) f 0.07( 0.37%) 206. (0.00000) RY*(17) C 7 s( 0.06%)p15.08( 0.87%)d99.99( 99.03%) f 0.77( 0.04%) 207. (0.00001) RY*(18) C 7 s( 0.14%)p 2.58( 0.36%)d99.99( 99.28%) f 1.61( 0.22%) 208. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 0.35%)d 1.09( 0.38%) f99.99( 99.27%) 209. (0.00000) RY*(20) C 7 s( 1.02%)p 3.02( 3.09%)d 2.73( 2.79%) f91.00( 93.09%) 210. (0.00000) RY*(21) C 7 s( 5.72%)p 1.02( 5.86%)d 1.18( 6.78%) f14.27( 81.64%) 211. (0.00000) RY*(22) C 7 s( 0.00%)p 1.00( 0.07%)d75.82( 5.12%) f99.99( 94.81%) 212. (0.00000) RY*(23) C 7 s( 0.00%)p 1.00( 0.87%)d 4.87( 4.22%) f99.99( 94.91%) 213. (0.00001) RY*(24) C 7 s( 2.37%)p 0.46( 1.08%)d 3.98( 9.43%) f36.79( 87.12%) 214. (0.00001) RY*(25) C 7 s( 2.14%)p 1.61( 3.45%)d 6.39( 13.67%) f37.71( 80.74%) 215. (0.00407) RY*( 1) C 8 s( 1.65%)p46.00( 75.93%)d13.49( 22.27%) f 0.09( 0.15%) 0.0000 0.0218 0.1131 -0.0568 0.0179 0.8457 -0.0671 0.0254 0.0950 -0.0340 -0.0131 0.1600 0.0522 0.2314 0.0274 -0.3414 -0.0503 0.0583 -0.0117 -0.1009 0.1881 -0.0035 -0.0168 0.0198 0.0071 0.0033 -0.0226 0.0009 0.0218 0.0052 216. (0.00378) RY*( 2) C 8 s( 16.47%)p 3.06( 50.40%)d 1.99( 32.76%) f 0.02( 0.38%) 0.0000 -0.0184 0.4053 0.0056 -0.0031 -0.2007 0.0627 0.0045 -0.6019 0.0055 -0.0168 0.3040 0.0685 0.0629 0.1180 -0.4612 -0.0853 0.0688 -0.0179 0.1529 -0.1928 0.1539 -0.0201 0.0324 -0.0116 -0.0165 -0.0393 -0.0029 0.0171 0.0218 217. (0.00282) RY*( 3) C 8 s( 14.92%)p 2.32( 34.63%)d 3.34( 49.79%) f 0.04( 0.65%) 0.0000 -0.0028 0.3859 -0.0184 0.0082 0.2616 -0.0263 0.0198 -0.3887 0.0060 0.0130 -0.3454 -0.0784 0.2423 0.1798 0.6043 0.1263 -0.0854 -0.0179 0.0700 -0.0399 0.0958 -0.0492 -0.0392 -0.0156 -0.0237 0.0447 -0.0038 0.0296 0.0360 218. (0.00251) RY*( 4) C 8 s( 26.27%)p 1.50( 39.36%)d 1.30( 34.20%) f 0.01( 0.17%) 0.0000 0.0192 0.5030 -0.0967 0.0344 -0.0201 0.0281 0.0082 0.6165 -0.0961 -0.0011 -0.0419 -0.0068 -0.0323 0.0660 -0.0457 0.0144 0.0066 0.0046 0.4630 -0.3340 0.0853 -0.0321 -0.0015 -0.0041 -0.0355 -0.0007 0.0037 0.0102 0.0184 219. (0.00100) RY*( 5) C 8 s( 24.74%)p 0.53( 13.05%)d 2.40( 59.35%) f 0.12( 2.86%) 0.0000 0.0039 0.4912 0.0781 0.0192 -0.2528 -0.0228 0.0151 0.2273 -0.0665 -0.0009 0.0971 -0.0010 0.0903 -0.0905 0.0469 -0.0240 -0.0012 -0.0109 -0.6797 0.2413 0.2002 -0.1183 0.0028 -0.0683 0.0373 -0.0065 0.0046 0.1212 -0.0881 220. (0.00094) RY*( 6) C 8 s( 0.11%)p99.99( 70.18%)d99.99( 28.91%) f 7.04( 0.80%) 0.0000 -0.0002 0.0319 0.0110 0.0025 -0.0510 -0.0097 -0.0016 -0.0453 0.0273 0.0019 -0.8343 -0.0126 -0.0009 -0.0828 -0.5061 0.0940 -0.0054 0.0672 -0.0702 0.0406 0.0699 -0.0347 0.0204 -0.0013 0.0068 0.0709 -0.0090 0.0342 -0.0356 221. (0.00058) RY*( 7) C 8 s( 6.21%)p 0.46( 2.85%)d14.16( 87.98%) f 0.48( 2.96%) 0.0000 0.0028 0.2243 0.1087 -0.0076 0.1316 -0.0784 -0.0010 -0.0473 -0.0193 -0.0004 -0.0475 0.0118 -0.7370 0.4333 -0.0150 0.0219 0.0452 0.0016 -0.1713 0.0569 -0.3338 0.0470 -0.0062 0.0084 -0.0207 0.0144 0.0041 -0.0705 0.1544 222. (0.00038) RY*( 8) C 8 s( 0.05%)p51.25( 2.63%)d99.99( 94.51%) f54.86( 2.81%) 0.0000 0.0001 0.0019 0.0226 -0.0001 -0.0163 0.0118 0.0021 0.0019 0.0010 -0.0022 -0.0182 -0.1598 0.0763 0.0734 0.0678 -0.2511 0.4292 0.8250 0.0024 0.0125 -0.0227 0.0256 -0.0377 -0.0092 -0.0005 -0.0357 0.1580 0.0080 0.0175 223. (0.00021) RY*( 9) C 8 s( 0.72%)p27.12( 19.58%)d99.99( 73.65%) f 8.37( 6.04%) 0.0000 -0.0013 0.0688 0.0498 -0.0012 -0.1753 0.0559 0.0128 0.0279 -0.3983 0.0022 -0.0399 -0.0274 0.4393 0.2120 -0.0726 -0.0180 -0.0350 -0.0725 -0.0345 0.0197 -0.6559 0.2341 0.0316 0.0947 0.2196 0.0454 -0.0031 -0.0006 -0.0138 224. (0.00018) RY*(10) C 8 s( 9.07%)p 2.32( 20.99%)d 6.78( 61.50%) f 0.93( 8.44%) 0.0000 -0.0064 0.2901 0.0807 -0.0067 -0.0049 -0.3188 -0.0028 -0.0901 0.3158 -0.0005 0.0194 0.0061 -0.1120 -0.5702 0.0468 -0.0870 -0.0265 0.0292 0.2387 0.2296 -0.3949 0.0192 -0.0014 0.1641 0.0917 -0.0353 0.0197 0.1820 -0.1194 225. (0.00010) RY*(11) C 8 s( 11.08%)p 3.82( 42.39%)d 2.94( 32.59%) f 1.26( 13.94%) 0.0000 -0.0026 -0.0459 0.3297 -0.0064 0.0176 -0.0148 -0.0146 -0.0724 -0.6457 -0.0005 0.0288 0.0076 -0.1708 -0.0481 0.0224 0.1756 0.0892 0.0248 0.2748 0.3369 0.2076 -0.1497 -0.0398 0.1683 -0.0503 -0.0275 0.0121 0.1850 -0.2680 226. (0.00009) RY*(12) C 8 s( 0.90%)p20.52( 18.42%)d75.37( 67.63%) f14.55( 13.05%) 227. (0.00009) RY*(13) C 8 s( 0.88%)p 6.48( 5.71%)d99.06( 87.36%) f 6.86( 6.05%) 228. (0.00003) RY*(14) C 8 s( 3.18%)p13.67( 43.50%)d10.05( 31.98%) f 6.70( 21.34%) 229. (0.00003) RY*(15) C 8 s( 34.50%)p 0.72( 24.77%)d 0.54( 18.60%) f 0.64( 22.13%) 230. (0.00003) RY*(16) C 8 s( 26.99%)p 0.13( 3.64%)d 0.64( 17.33%) f 1.93( 52.04%) 231. (0.00000) RY*(17) C 8 s( 0.21%)p95.60( 19.96%)d99.99( 73.17%) f31.89( 6.66%) 232. (0.00000) RY*(18) C 8 s( 3.48%)p 0.24( 0.84%)d25.71( 89.49%) f 1.78( 6.19%) 233. (0.00000) RY*(19) C 8 s( 0.01%)p 1.00( 0.55%)d 3.04( 1.67%) f99.99( 97.77%) 234. (0.00000) RY*(20) C 8 s( 6.44%)p 0.31( 2.01%)d 0.62( 3.98%) f13.59( 87.57%) 235. (0.00001) RY*(21) C 8 s( 0.55%)p 0.66( 0.36%)d14.95( 8.19%) f99.99( 90.90%) 236. (0.00000) RY*(22) C 8 s( 0.14%)p51.61( 7.20%)d34.77( 4.85%) f99.99( 87.81%) 237. (0.00000) RY*(23) C 8 s( 0.10%)p75.30( 7.49%)d95.06( 9.46%) f99.99( 82.95%) 238. (0.00000) RY*(24) C 8 s( 11.24%)p 0.31( 3.52%)d 0.21( 2.34%) f 7.37( 82.89%) 239. (0.00000) RY*(25) C 8 s( 0.10%)p99.99( 90.32%)d61.35( 6.19%) f33.58( 3.39%) 240. (0.00237) RY*( 1) O 9 s( 0.14%)p99.99( 97.72%)d15.01( 2.09%) f 0.41( 0.06%) 0.0000 -0.0004 0.0372 -0.0027 0.0008 0.0209 0.0162 0.0002 0.0900 -0.0072 -0.0096 0.9840 -0.0025 0.0135 0.0000 -0.0214 0.1031 -0.0527 0.0743 -0.0051 0.0077 -0.0309 -0.0162 -0.0119 0.0008 0.0028 0.0105 -0.0165 0.0034 0.0051 241. (0.00138) RY*( 2) O 9 s( 5.36%)p16.40( 87.89%)d 1.24( 6.65%) f 0.02( 0.10%) 0.0000 0.0037 0.2185 0.0764 -0.0037 0.4050 -0.0288 -0.0056 0.8383 -0.0552 0.0018 -0.0902 -0.0042 0.0520 0.2261 0.0026 -0.0244 0.0171 -0.0127 -0.0975 0.0368 -0.0044 0.0266 -0.0019 -0.0059 0.0227 0.0000 -0.0015 0.0184 0.0118 242. (0.00036) RY*( 3) O 9 s( 64.80%)p 0.43( 27.62%)d 0.07( 4.76%) f 0.04( 2.83%) 0.0000 -0.0032 0.8003 -0.0870 0.0092 0.2549 0.3405 -0.0119 -0.3049 0.0426 -0.0017 -0.0125 -0.0080 -0.1438 0.0748 -0.0024 -0.0103 -0.0521 0.0122 0.1138 -0.0714 0.0057 0.0165 -0.0133 -0.0682 0.0369 -0.0252 -0.0081 -0.1267 0.0731 243. (0.00024) RY*( 4) O 9 s( 2.81%)p23.20( 65.25%)d11.13( 31.30%) f 0.22( 0.63%) 0.0000 -0.0062 0.1553 -0.0630 -0.0260 -0.7182 0.1783 0.0015 0.3210 0.0054 -0.0065 -0.0231 -0.0238 -0.5107 0.0956 -0.0581 -0.0246 -0.0857 0.0773 0.0105 0.1318 0.0909 -0.0033 -0.0017 -0.0587 -0.0067 -0.0039 0.0060 -0.0496 0.0171 244. (0.00015) RY*( 5) O 9 s( 4.08%)p 7.63( 31.09%)d14.91( 60.76%) f 1.00( 4.08%) 0.0000 -0.0083 -0.1226 0.1602 -0.0090 0.3118 -0.4262 -0.0249 -0.1299 0.1159 0.0013 0.0248 0.0182 -0.7207 0.2046 0.0641 0.1225 -0.0040 -0.1030 0.1245 0.0103 -0.0141 0.0271 -0.0134 0.1610 -0.0524 -0.0074 0.0047 -0.0832 0.0705 245. (0.00012) RY*( 6) O 9 s( 0.96%)p 3.84( 3.67%)d98.70( 94.49%) f 0.92( 0.88%) 0.0000 0.0062 0.0955 0.0205 -0.0158 -0.1386 0.0453 0.0044 -0.0075 -0.0266 0.0293 0.0325 0.1119 0.0594 0.0612 0.6306 0.3606 0.3109 -0.4891 -0.1946 0.0350 0.1763 0.0622 0.0090 -0.0416 -0.0120 -0.0084 -0.0759 0.0310 0.0067 246. (0.00008) RY*( 7) O 9 s( 10.33%)p 0.49( 5.06%)d 7.74( 80.01%) f 0.44( 4.60%) 247. (0.00004) RY*( 8) O 9 s( 0.36%)p12.50( 4.50%)d99.99( 84.40%) f29.81( 10.74%) 248. (0.00005) RY*( 9) O 9 s( 7.05%)p 1.19( 8.40%)d 9.60( 67.69%) f 2.39( 16.86%) 249. (0.00003) RY*(10) O 9 s( 3.53%)p 0.81( 2.88%)d21.62( 76.34%) f 4.89( 17.26%) 250. (0.00004) RY*(11) O 9 s( 27.08%)p 0.85( 23.00%)d 1.54( 41.72%) f 0.30( 8.21%) 251. (0.00001) RY*(12) O 9 s( 7.21%)p 0.59( 4.22%)d12.22( 88.09%) f 0.07( 0.48%) 252. (0.00000) RY*(13) O 9 s( 0.09%)p99.99( 96.87%)d33.32( 3.01%) f 0.41( 0.04%) 253. (0.00000) RY*(14) O 9 s( 1.28%)p 1.48( 1.89%)d75.65( 96.69%) f 0.11( 0.14%) 254. (0.00000) RY*(15) O 9 s( 0.18%)p99.99( 91.98%)d37.44( 6.70%) f 6.33( 1.13%) 255. (0.00000) RY*(16) O 9 s( 0.77%)p 6.65( 5.11%)d99.99( 94.09%) f 0.04( 0.03%) 256. (0.00000) RY*(17) O 9 s( 51.69%)p 0.64( 33.16%)d 0.29( 14.97%) f 0.00( 0.18%) 257. (0.00000) RY*(18) O 9 s( 0.76%)p 0.44( 0.33%)d99.99( 98.55%) f 0.47( 0.36%) 258. (0.00000) RY*(19) O 9 s( 0.06%)p 0.88( 0.06%)d 5.22( 0.33%) f99.99( 99.54%) 259. (0.00000) RY*(20) O 9 s( 4.78%)p 0.88( 4.19%)d 1.80( 8.62%) f17.23( 82.41%) 260. (0.00000) RY*(21) O 9 s( 0.24%)p 0.72( 0.17%)d10.26( 2.47%) f99.99( 97.12%) 261. (0.00000) RY*(22) O 9 s( 0.08%)p 0.49( 0.04%)d10.73( 0.86%) f99.99( 99.02%) 262. (0.00000) RY*(23) O 9 s( 0.22%)p 1.42( 0.31%)d33.31( 7.21%) f99.99( 92.27%) 263. (0.00000) RY*(24) O 9 s( 4.92%)p 0.81( 3.98%)d 3.29( 16.20%) f15.23( 74.91%) 264. (0.00001) RY*(25) O 9 s( 1.29%)p 1.15( 1.49%)d 8.58( 11.11%) f66.50( 86.10%) 265. (0.00084) RY*( 1) H 10 s( 94.16%)p 0.02( 1.55%)d 0.05( 4.30%) 0.0018 0.9703 0.0068 0.0355 0.0591 0.1027 0.0121 -0.0018 -0.0024 -0.0671 -0.0070 -0.0008 0.0734 -0.1818 266. (0.00026) RY*( 2) H 10 s( 66.69%)p 0.29( 19.49%)d 0.21( 13.82%) -0.0068 -0.0360 0.8158 -0.0565 -0.0012 -0.0624 0.4334 0.0004 0.0001 0.1802 -0.0027 0.0006 -0.1291 -0.2983 267. (0.00019) RY*( 3) H 10 s( 0.00%)p 1.00( 62.75%)d 0.59( 37.24%) 0.0000 0.0029 0.0001 0.0057 0.0093 -0.0020 -0.0019 0.2595 0.7484 0.0020 0.1873 0.5808 0.0029 -0.0032 268. (0.00010) RY*( 4) H 10 s( 0.46%)p81.36( 37.06%)d99.99( 62.48%) 269. (0.00006) RY*( 5) H 10 s( 20.26%)p 1.42( 28.80%)d 2.52( 50.95%) 270. (0.00004) RY*( 6) H 10 s( 8.08%)p 8.16( 65.93%)d 3.22( 25.99%) 271. (0.00001) RY*( 7) H 10 s( 3.56%)p15.72( 56.00%)d11.35( 40.44%) 272. (0.00000) RY*( 8) H 10 s( 2.16%)p43.56( 94.04%)d 1.76( 3.80%) 273. (0.00000) RY*( 9) H 10 s( 1.77%)p52.54( 92.78%)d 3.09( 5.46%) 274. (0.00001) RY*(10) H 10 s( 0.01%)p 1.00( 5.50%)d17.19( 94.50%) 275. (0.00000) RY*(11) H 10 s( 0.00%)p 1.00( 31.76%)d 2.15( 68.24%) 276. (0.00001) RY*(12) H 10 s( 2.93%)p 1.47( 4.29%)d31.70( 92.78%) 277. (0.00000) RY*(13) H 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 278. (0.00099) RY*( 1) H 11 s( 95.38%)p 0.01( 0.82%)d 0.04( 3.80%) -0.0014 0.9766 0.0043 -0.0472 -0.0482 0.0321 0.0507 0.0005 0.0026 0.0524 -0.0027 0.0029 -0.0645 -0.1764 279. (0.00031) RY*( 2) H 11 s( 79.78%)p 0.18( 14.08%)d 0.08( 6.14%) -0.0069 -0.0201 0.8929 0.0984 -0.0613 -0.0717 0.3496 0.0012 0.0084 -0.2343 -0.0043 0.0062 -0.0502 -0.0624 280. (0.00018) RY*( 3) H 11 s( 0.00%)p 1.00( 71.17%)d 0.41( 28.83%) -0.0001 0.0019 0.0055 -0.0018 -0.0101 0.0018 0.0073 -0.3376 -0.7730 -0.0103 0.3710 -0.3878 -0.0038 -0.0097 281. (0.00007) RY*( 4) H 11 s( 1.07%)p52.21( 55.76%)d40.42( 43.17%) 282. (0.00008) RY*( 5) H 11 s( 7.18%)p 4.23( 30.37%)d 8.69( 62.45%) 283. (0.00005) RY*( 6) H 11 s( 2.12%)p22.43( 47.63%)d23.67( 50.25%) 284. (0.00000) RY*( 7) H 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 285. (0.00001) RY*( 8) H 11 s( 1.10%)p89.18( 98.08%)d 0.74( 0.82%) 286. (0.00000) RY*( 9) H 11 s( 5.23%)p 0.22( 1.14%)d17.91( 93.63%) 287. (0.00001) RY*(10) H 11 s( 0.00%)p 1.00( 16.35%)d 5.12( 83.65%) 288. (0.00001) RY*(11) H 11 s( 0.00%)p 1.00( 12.49%)d 7.01( 87.51%) 289. (0.00000) RY*(12) H 11 s( 1.17%)p73.19( 85.32%)d11.59( 13.51%) 290. (0.00001) RY*(13) H 11 s( 7.03%)p 9.50( 66.75%)d 3.73( 26.22%) 291. (0.01171) RY*( 1) C 12 s( 29.74%)p 2.33( 69.27%)d 0.03( 0.92%) f 0.00( 0.07%) 0.0000 0.0437 0.5426 -0.0332 -0.0306 -0.4256 0.0077 -0.0723 -0.7107 -0.0135 -0.0001 -0.0003 -0.0001 0.0082 0.0230 0.0003 0.0000 0.0009 0.0004 -0.0630 -0.0406 -0.0397 -0.0375 0.0002 -0.0091 -0.0030 -0.0004 0.0003 -0.0092 -0.0238 292. (0.00333) RY*( 2) C 12 s( 33.53%)p 0.84( 28.09%)d 1.14( 38.08%) f 0.01( 0.30%) 0.0000 -0.0092 0.5778 0.0378 0.0262 -0.0331 0.1607 -0.0433 0.4994 -0.0446 -0.0006 0.0035 -0.0020 -0.4385 0.1154 -0.0006 -0.0009 0.0058 -0.0018 -0.4096 0.0702 -0.0445 -0.0224 0.0012 -0.0526 -0.0060 -0.0002 -0.0001 -0.0015 0.0126 293. (0.00119) RY*( 3) C 12 s( 0.28%)p99.99( 74.97%)d83.17( 23.41%) f 4.78( 1.35%) 0.0000 0.0032 0.0523 -0.0083 -0.0058 -0.7226 -0.1074 -0.0220 0.4336 -0.1645 -0.0002 0.0182 0.0013 0.1552 0.0075 -0.0021 0.0016 -0.0031 0.0009 0.4402 -0.0742 0.0663 0.0788 -0.0014 0.0771 0.0544 0.0012 -0.0002 0.0472 0.0482 294. (0.00093) RY*( 4) C 12 s( 0.00%)p 1.00( 4.57%)d19.29( 88.07%) f 1.61( 7.36%) 0.0000 0.0000 0.0014 0.0024 -0.0005 0.0048 0.0035 0.0002 -0.0025 -0.0029 -0.0375 0.2097 0.0153 0.0030 0.0006 -0.6795 -0.2352 -0.5539 -0.2382 -0.0072 -0.0043 0.0048 0.0018 0.0104 -0.0042 -0.0019 0.2587 -0.0811 0.0022 -0.0016 295. (0.00037) RY*( 5) C 12 s( 0.13%)p99.99( 86.36%)d84.62( 10.85%) f20.79( 2.67%) 0.0000 -0.0001 0.0132 0.0333 -0.0004 -0.0004 0.0157 -0.0008 0.0072 -0.0116 0.0142 -0.8903 -0.2652 0.0139 0.0096 0.0099 0.0166 -0.2025 -0.2574 0.0156 -0.0041 0.0003 0.0177 0.0540 0.0056 0.0004 0.0633 -0.1399 0.0070 0.0093 296. (0.00027) RY*( 6) C 12 s( 21.86%)p 0.16( 3.56%)d 2.56( 55.99%) f 0.85( 18.59%) 0.0000 -0.0026 0.0291 0.4666 -0.0075 0.0190 -0.0395 0.0005 -0.0760 0.1642 -0.0004 0.0275 0.0095 -0.0479 0.0268 0.0061 0.0098 0.0044 -0.0006 -0.0705 0.0750 0.3099 0.6709 -0.0062 0.2265 0.0508 -0.0016 -0.0020 0.3475 0.1058 297. (0.00018) RY*( 7) C 12 s( 4.67%)p 8.85( 41.33%)d 8.73( 40.76%) f 2.83( 13.23%) 0.0000 -0.0035 0.1933 -0.0966 -0.0024 0.1340 -0.5924 -0.0001 0.0151 0.2095 0.0002 -0.0191 0.0015 -0.2821 -0.3896 -0.0060 -0.0094 -0.0044 -0.0044 0.2412 0.3140 -0.0504 -0.1296 0.0016 0.1984 0.2679 0.0064 -0.0021 0.0811 -0.1209 298. (0.00016) RY*( 8) C 12 s( 24.94%)p 1.41( 35.18%)d 1.39( 34.79%) f 0.20( 5.09%) 0.0000 -0.0060 0.4661 0.1794 -0.0074 0.4666 0.0267 -0.0137 0.0450 -0.3609 -0.0003 0.0271 0.0070 0.3758 0.1605 -0.0010 0.0000 0.0069 0.0116 0.4025 0.0862 -0.1043 -0.0212 -0.0066 0.1252 -0.0318 -0.0017 0.0041 -0.0209 0.1836 299. (0.00004) RY*( 9) C 12 s( 1.63%)p27.96( 45.54%)d 9.91( 16.15%) f22.52( 36.69%) 300. (0.00005) RY*(10) C 12 s( 25.25%)p 0.36( 9.12%)d 2.31( 58.24%) f 0.29( 7.39%) 301. (0.00004) RY*(11) C 12 s( 0.01%)p 1.00( 10.97%)d 5.88( 64.50%) f 2.23( 24.52%) 302. (0.00001) RY*(12) C 12 s( 2.45%)p19.68( 48.27%)d19.20( 47.10%) f 0.89( 2.18%) 303. (0.00000) RY*(13) C 12 s( 0.00%)p 1.00( 88.75%)d 0.11( 9.40%) f 0.02( 1.85%) 304. (0.00000) RY*(14) C 12 s( 0.00%)p 1.00( 9.13%)d 9.68( 88.39%) f 0.27( 2.47%) 305. (0.00001) RY*(15) C 12 s( 0.29%)p35.30( 10.15%)d99.99( 66.90%) f78.82( 22.66%) 306. (0.00000) RY*(16) C 12 s( 0.00%)p 1.00( 0.04%)d99.99( 99.63%) f 9.42( 0.34%) 307. (0.00000) RY*(17) C 12 s( 0.11%)p30.85( 3.34%)d99.99( 96.03%) f 4.87( 0.53%) 308. (0.00001) RY*(18) C 12 s( 42.59%)p 0.11( 4.73%)d 1.22( 51.98%) f 0.02( 0.70%) 309. (0.00000) RY*(19) C 12 s( 0.00%)p 1.00( 0.06%)d20.46( 1.21%) f99.99( 98.73%) 310. (0.00001) RY*(20) C 12 s( 2.52%)p 1.57( 3.97%)d 2.49( 6.26%) f34.62( 87.25%) 311. (0.00000) RY*(21) C 12 s( 0.40%)p 5.22( 2.10%)d29.59( 11.91%) f99.99( 85.59%) 312. (0.00000) RY*(22) C 12 s( 0.00%)p 1.00( 0.05%)d99.99( 7.35%) f99.99( 92.60%) 313. (0.00000) RY*(23) C 12 s( 0.00%)p 1.00( 0.04%)d99.99( 30.52%) f99.99( 69.45%) 314. (0.00000) RY*(24) C 12 s( 5.66%)p 1.21( 6.87%)d 2.25( 12.76%) f13.20( 74.72%) 315. (0.00000) RY*(25) C 12 s( 3.61%)p 3.94( 14.21%)d10.67( 38.52%) f12.10( 43.66%) 316. (0.00326) RY*( 1) O 13 s( 1.12%)p83.73( 94.19%)d 4.08( 4.58%) f 0.09( 0.10%) 0.0000 -0.0004 0.1057 -0.0086 -0.0178 0.8550 -0.0593 0.0125 -0.4542 -0.0223 0.0003 -0.0113 0.0003 0.0155 -0.0970 -0.0008 0.0008 -0.0011 0.0019 0.1194 -0.1456 0.0263 -0.0059 0.0003 -0.0040 0.0107 0.0003 -0.0001 -0.0004 0.0301 317. (0.00078) RY*( 2) O 13 s( 0.00%)p 1.00( 88.76%)d 0.12( 10.86%) f 0.00( 0.38%) 0.0000 0.0000 0.0039 0.0003 0.0000 0.0089 -0.0010 0.0000 -0.0064 -0.0017 -0.0054 0.9418 -0.0234 0.0046 -0.0018 -0.1242 -0.0175 0.2387 -0.1890 -0.0024 0.0001 0.0091 -0.0038 -0.0190 0.0009 0.0007 -0.0584 0.0034 -0.0004 0.0001 318. (0.00039) RY*( 3) O 13 s( 40.44%)p 0.81( 32.58%)d 0.63( 25.56%) f 0.04( 1.42%) 0.0000 0.0218 0.6345 0.0367 0.0104 0.1231 -0.1021 0.0560 0.5330 -0.1135 0.0003 -0.0002 0.0007 -0.1404 -0.1013 0.0011 -0.0009 -0.0048 0.0015 0.3772 0.0162 0.2881 0.0014 0.0003 0.0012 0.0256 0.0003 -0.0012 0.0699 0.0932 319. (0.00020) RY*( 4) O 13 s( 28.64%)p 0.62( 17.63%)d 1.82( 52.07%) f 0.06( 1.66%) 0.0000 -0.0141 0.5014 -0.1864 0.0100 -0.0669 -0.1761 -0.0313 -0.2155 -0.3054 -0.0003 -0.0053 0.0007 0.0234 0.1273 0.0130 -0.0040 0.0004 0.0007 -0.6660 0.1541 0.1358 -0.1344 -0.0016 0.0588 0.0020 0.0023 0.0010 -0.0862 -0.0753 320. (0.00009) RY*( 5) O 13 s( 12.29%)p 1.39( 17.09%)d 5.48( 67.38%) f 0.26( 3.24%) 321. (0.00004) RY*( 6) O 13 s( 4.88%)p 3.26( 15.90%)d15.86( 77.43%) f 0.36( 1.78%) 322. (0.00003) RY*( 7) O 13 s( 0.00%)p 1.00( 4.27%)d21.97( 93.86%) f 0.44( 1.87%) 323. (0.00000) RY*( 8) O 13 s( 0.00%)p 1.00( 96.16%)d 0.04( 3.84%) f 0.00( 0.00%) 324. (0.00000) RY*( 9) O 13 s( 5.94%)p 7.59( 45.05%)d 8.23( 48.87%) f 0.02( 0.14%) 325. (0.00000) RY*(10) O 13 s( 1.77%)p 2.71( 4.80%)d52.73( 93.41%) f 0.01( 0.02%) 326. (0.00000) RY*(11) O 13 s( 82.50%)p 0.05( 4.30%)d 0.16( 13.17%) f 0.00( 0.03%) 327. (0.00000) RY*(12) O 13 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) f 0.00( 0.00%) 328. (0.00000) RY*(13) O 13 s( 0.00%)p 1.00( 7.22%)d12.85( 92.78%) f 0.00( 0.00%) 329. (0.00000) RY*(14) O 13 s( 0.00%)p 1.00( 3.24%)d29.85( 96.76%) f 0.00( 0.00%) 330. (0.00001) RY*(15) O 13 s( 16.04%)p 4.61( 74.00%)d 0.62( 9.96%) f 0.00( 0.01%) 331. (0.00000) RY*(16) O 13 s( 0.06%)p27.55( 1.66%)d99.99( 98.27%) f 0.10( 0.01%) 332. (0.00000) RY*(17) O 13 s( 5.54%)p16.64( 92.17%)d 0.41( 2.29%) f 0.00( 0.00%) 333. (0.00000) RY*(18) O 13 s( 0.26%)p 1.34( 0.35%)d99.99( 99.38%) f 0.04( 0.01%) 334. (0.00000) RY*(19) O 13 s( 0.00%)p 1.00( 0.08%)d 7.77( 0.63%) f99.99( 99.29%) 335. (0.00000) RY*(20) O 13 s( 0.00%)p 1.00( 0.05%)d33.40( 1.61%) f99.99( 98.34%) 336. (0.00000) RY*(21) O 13 s( 0.01%)p 1.00( 0.13%)d 6.24( 0.83%) f99.99( 99.02%) 337. (0.00000) RY*(22) O 13 s( 0.00%)p 1.00( 0.27%)d 2.05( 0.56%) f99.99( 99.16%) 338. (0.00000) RY*(23) O 13 s( 0.00%)p 1.00( 0.04%)d17.87( 0.67%) f99.99( 99.29%) 339. (0.00000) RY*(24) O 13 s( 0.09%)p10.85( 0.94%)d11.68( 1.01%) f99.99( 97.96%) 340. (0.00000) RY*(25) O 13 s( 0.50%)p 0.09( 0.05%)d 6.49( 3.24%) f99.99( 96.21%) 341. (0.00257) RY*( 1) H 14 s( 96.99%)p 0.03( 2.60%)d 0.00( 0.41%) -0.0069 0.9848 0.0013 -0.1263 -0.0827 0.0435 -0.0363 0.0014 0.0005 0.0532 -0.0002 -0.0001 0.0090 -0.0348 342. (0.00028) RY*( 2) H 14 s( 4.77%)p19.68( 93.87%)d 0.28( 1.36%) -0.0067 0.1129 0.1868 0.7083 0.4757 0.4064 0.2132 -0.0059 -0.0045 0.1035 -0.0008 -0.0015 0.0231 -0.0482 343. (0.00013) RY*( 3) H 14 s( 93.01%)p 0.06( 5.34%)d 0.02( 1.65%) -0.0005 -0.0263 0.9640 -0.1556 -0.1029 -0.1064 0.0856 -0.0025 0.0007 0.0711 0.0022 -0.0031 -0.0995 -0.0393 344. (0.00009) RY*( 4) H 14 s( 0.00%)p 1.00( 28.21%)d 2.54( 71.78%) 345. (0.00003) RY*( 5) H 14 s( 0.91%)p79.12( 71.84%)d30.02( 27.26%) 346. (0.00003) RY*( 6) H 14 s( 0.00%)p 1.00( 25.75%)d 2.88( 74.25%) 347. (0.00000) RY*( 7) H 14 s( 0.00%)p 1.00( 52.69%)d 0.90( 47.31%) 348. (0.00000) RY*( 8) H 14 s( 0.00%)p 1.00( 93.33%)d 0.07( 6.67%) 349. (0.00001) RY*( 9) H 14 s( 0.99%)p 1.83( 1.80%)d98.67( 97.21%) 350. (0.00001) RY*(10) H 14 s( 0.27%)p99.99( 97.48%)d 8.16( 2.24%) 351. (0.00000) RY*(11) H 14 s( 1.86%)p52.70( 98.11%)d 0.01( 0.03%) 352. (0.00001) RY*(12) H 14 s( 1.12%)p10.81( 12.11%)d77.40( 86.76%) 353. (0.00001) RY*(13) H 14 s( 0.14%)p99.99( 16.79%)d99.99( 83.07%) 354. (0.00175) RY*( 1) H 15 s( 96.16%)p 0.02( 1.84%)d 0.02( 2.00%) -0.0021 0.9806 0.0060 0.0270 0.0707 -0.0933 -0.0630 -0.0043 -0.0026 -0.0739 -0.0021 0.0062 -0.0257 -0.1175 355. (0.00026) RY*( 2) H 15 s( 80.51%)p 0.16( 12.81%)d 0.08( 6.68%) -0.0030 -0.0457 0.8961 0.1095 0.1179 -0.1341 -0.2902 0.0019 -0.0027 -0.0674 0.0010 -0.0061 -0.2223 0.1131 356. (0.00016) RY*( 3) H 15 s( 0.01%)p 1.00( 62.43%)d 0.60( 37.57%) 0.0000 -0.0031 0.0067 -0.0065 -0.0009 0.0121 0.0041 -0.6982 -0.3695 -0.0010 0.2193 0.5720 0.0054 0.0195 357. (0.00011) RY*( 4) H 15 s( 5.58%)p 8.38( 46.79%)d 8.53( 47.62%) 0.0000 0.0221 0.2353 -0.4673 -0.4847 -0.0683 -0.0999 0.0022 0.0006 0.4602 0.0017 0.0093 0.2641 -0.4411 358. (0.00007) RY*( 5) H 15 s( 4.51%)p 3.01( 13.60%)d18.14( 81.89%) 359. (0.00004) RY*( 6) H 15 s( 7.05%)p10.47( 73.77%)d 2.72( 19.19%) 360. (0.00001) RY*( 7) H 15 s( 2.28%)p35.62( 81.11%)d 7.29( 16.61%) 361. (0.00000) RY*( 8) H 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 362. (0.00001) RY*( 9) H 15 s( 0.75%)p10.67( 7.97%)d99.99( 91.28%) 363. (0.00001) RY*(10) H 15 s( 0.00%)p 1.00( 7.34%)d12.62( 92.65%) 364. (0.00000) RY*(11) H 15 s( 0.00%)p 1.00( 30.24%)d 2.31( 69.76%) 365. (0.00001) RY*(12) H 15 s( 1.80%)p35.53( 63.92%)d19.06( 34.28%) 366. (0.00001) RY*(13) H 15 s( 1.38%)p71.20( 98.16%)d 0.34( 0.46%) 367. (0.00140) RY*( 1) H 16 s( 95.65%)p 0.03( 2.49%)d 0.02( 1.86%) -0.0010 0.9780 -0.0037 0.0705 -0.0953 -0.0240 0.0336 0.0958 -0.0034 0.0076 -0.0351 0.0129 -0.0072 -0.1306 368. (0.00017) RY*( 2) H 16 s( 1.72%)p37.57( 64.45%)d19.72( 33.83%) -0.0019 -0.0400 0.1247 0.0743 -0.7108 -0.0222 0.2499 -0.1570 0.2150 0.0801 -0.4289 0.1497 -0.0873 0.3433 369. (0.00011) RY*( 3) H 16 s( 89.88%)p 0.07( 5.96%)d 0.05( 4.16%) -0.0061 0.0672 0.9456 -0.0686 0.1823 0.0219 -0.0536 -0.1169 -0.0683 0.0196 0.0793 -0.0220 -0.0263 0.1836 370. (0.00006) RY*( 4) H 16 s( 0.02%)p99.99( 81.82%)d99.99( 18.17%) 371. (0.00002) RY*( 5) H 16 s( 1.10%)p83.85( 92.11%)d 6.18( 6.79%) 372. (0.00000) RY*( 6) H 16 s( 0.82%)p99.99( 98.89%)d 0.34( 0.28%) 373. (0.00000) RY*( 7) H 16 s( 3.18%)p30.31( 96.46%)d 0.11( 0.36%) 374. (0.00000) RY*( 8) H 16 s( 0.10%)p99.99( 99.78%)d 1.07( 0.11%) 375. (0.00000) RY*( 9) H 16 s( 0.07%)p19.54( 1.29%)d99.99( 98.65%) 376. (0.00001) RY*(10) H 16 s( 0.01%)p99.99( 22.80%)d99.99( 77.19%) 377. (0.00000) RY*(11) H 16 s( 0.00%)p 1.00( 18.52%)d 4.40( 81.48%) 378. (0.00000) RY*(12) H 16 s( 0.09%)p25.79( 2.33%)d99.99( 97.58%) 379. (0.00000) RY*(13) H 16 s( 7.44%)p 1.75( 13.03%)d10.69( 79.53%) 380. (0.00084) RY*( 1) H 17 s( 94.06%)p 0.04( 3.97%)d 0.02( 1.97%) 0.0027 0.9698 -0.0096 0.1526 -0.0873 -0.0533 0.0300 -0.0694 -0.0161 0.0271 0.1107 -0.0380 -0.0300 -0.0661 381. (0.00016) RY*( 2) H 17 s( 7.78%)p 7.40( 57.59%)d 4.45( 34.63%) -0.0025 -0.0270 0.2777 0.0375 -0.5258 -0.0135 0.1914 0.1942 -0.4727 0.1550 0.0192 -0.0099 -0.1824 0.5371 382. (0.00011) RY*( 3) H 17 s( 81.36%)p 0.16( 13.38%)d 0.06( 5.26%) -0.0088 0.1021 0.8961 -0.2403 0.2087 0.0840 -0.0699 0.0497 0.1346 -0.0590 -0.1906 0.0640 0.0709 -0.0605 383. (0.00005) RY*( 4) H 17 s( 0.00%)p 1.00( 72.82%)d 0.37( 27.18%) 384. (0.00002) RY*( 5) H 17 s( 1.23%)p75.24( 92.76%)d 4.87( 6.00%) 385. (0.00000) RY*( 6) H 17 s( 7.53%)p12.22( 92.02%)d 0.06( 0.46%) 386. (0.00000) RY*( 7) H 17 s( 1.45%)p67.03( 97.29%)d 0.87( 1.26%) 387. (0.00000) RY*( 8) H 17 s( 0.80%)p99.99( 98.94%)d 0.32( 0.26%) 388. (0.00000) RY*( 9) H 17 s( 0.06%)p99.99( 9.63%)d99.99( 90.31%) 389. (0.00000) RY*(10) H 17 s( 3.87%)p 0.89( 3.44%)d23.94( 92.69%) 390. (0.00000) RY*(11) H 17 s( 0.33%)p51.52( 16.93%)d99.99( 82.75%) 391. (0.00000) RY*(12) H 17 s( 0.08%)p99.99( 12.38%)d99.99( 87.54%) 392. (0.00001) RY*(13) H 17 s( 1.53%)p18.85( 28.78%)d45.65( 69.70%) 393. (0.02648) BD*( 1) C 1 - O 2 ( 66.86%) 0.8177* C 1 s( 23.45%)p 3.26( 76.42%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0000 0.4830 -0.0342 -0.0047 -0.7174 -0.0116 0.0127 -0.4852 -0.0495 0.0039 -0.1062 -0.0058 -0.0002 0.0183 0.0088 0.0067 0.0012 0.0033 0.0014 0.0215 -0.0013 -0.0204 -0.0009 0.0006 0.0008 -0.0014 0.0004 0.0007 0.0018 0.0018 ( 33.14%) -0.5757* O 2 s( 24.96%)p 2.99( 74.71%)d 0.01( 0.32%) f 0.00( 0.01%) -0.0001 0.4996 -0.0027 -0.0018 0.7358 -0.0172 -0.0027 0.4405 0.0135 -0.0033 0.1059 -0.0002 -0.0004 0.0447 0.0032 0.0084 0.0005 0.0109 -0.0003 -0.0083 0.0021 -0.0299 0.0010 -0.0027 -0.0070 -0.0046 0.0006 0.0021 0.0011 0.0047 394. (0.02888) BD*( 1) C 1 - O 9 ( 67.17%) 0.8196* C 1 s( 23.04%)p 3.33( 76.82%)d 0.01( 0.14%) f 0.00( 0.00%) 0.0000 0.4789 -0.0333 -0.0052 -0.2324 0.0237 0.0071 0.8380 0.0448 -0.0116 -0.0957 -0.0049 -0.0003 -0.0243 0.0000 0.0027 -0.0001 -0.0063 -0.0017 -0.0154 -0.0088 -0.0207 -0.0009 0.0006 0.0014 0.0006 -0.0006 -0.0005 -0.0025 -0.0007 ( 32.83%) -0.5729* O 9 s( 24.76%)p 3.03( 74.92%)d 0.01( 0.31%) f 0.00( 0.01%) -0.0001 0.4976 -0.0020 -0.0019 0.2765 -0.0216 0.0002 -0.8144 0.0001 0.0042 0.0946 -0.0003 -0.0003 0.0018 -0.0026 -0.0006 0.0004 -0.0120 0.0000 -0.0454 -0.0027 -0.0296 0.0010 -0.0023 -0.0025 0.0080 -0.0017 -0.0008 -0.0045 0.0013 395. (0.03707) BD*( 1) C 1 - H 16 ( 41.62%) 0.6451* C 1 s( 26.79%)p 2.73( 73.07%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0002 -0.5172 -0.0222 -0.0015 -0.3100 0.0014 -0.0032 0.1182 -0.0003 0.0012 -0.7875 0.0184 -0.0081 0.0036 -0.0019 -0.0176 -0.0006 0.0063 0.0004 -0.0042 0.0023 -0.0308 -0.0004 -0.0050 -0.0057 0.0021 -0.0010 0.0009 -0.0008 0.0013 ( 58.38%) -0.7641* H 16 s( 99.92%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0055 -0.0001 0.0101 0.0011 -0.0038 -0.0005 0.0234 0.0010 0.0010 -0.0084 0.0031 -0.0011 -0.0084 396. (0.02702) BD*( 1) C 1 - H 17 ( 41.09%) 0.6410* C 1 s( 26.95%)p 2.71( 72.92%)d 0.00( 0.12%) f 0.00( 0.01%) 0.0003 -0.5188 -0.0168 -0.0041 -0.5744 0.0138 -0.0056 0.2042 -0.0047 0.0020 0.5975 -0.0154 0.0064 0.0091 -0.0019 0.0277 0.0021 -0.0094 -0.0009 -0.0116 0.0024 -0.0119 -0.0003 -0.0023 -0.0065 0.0023 0.0039 -0.0030 -0.0015 0.0025 ( 58.91%) -0.7676* H 17 s( 99.91%)p 0.00( 0.07%)d 0.00( 0.02%) -0.9996 -0.0033 -0.0002 0.0184 0.0018 -0.0065 -0.0008 -0.0178 -0.0003 0.0037 0.0110 -0.0039 -0.0046 -0.0011 397. (0.02936) BD*( 1) O 2 - C 3 ( 33.84%) 0.5817* O 2 s( 30.94%)p 2.22( 68.78%)d 0.01( 0.27%) f 0.00( 0.01%) 0.0000 -0.5562 -0.0025 0.0001 0.6713 -0.0125 -0.0023 -0.4858 0.0007 0.0029 -0.0310 -0.0004 0.0005 0.0421 0.0046 0.0036 0.0005 -0.0054 0.0001 0.0092 -0.0010 0.0274 0.0011 0.0006 -0.0068 0.0051 0.0007 0.0006 -0.0010 -0.0061 ( 66.16%) -0.8134* C 3 s( 25.54%)p 2.91( 74.39%)d 0.00( 0.06%) f 0.00( 0.00%) 0.0002 -0.5047 0.0270 0.0041 -0.6289 -0.0042 0.0138 0.5879 -0.0452 -0.0077 0.0213 -0.0039 -0.0002 0.0066 0.0171 -0.0015 0.0016 0.0001 -0.0012 -0.0114 0.0022 0.0124 0.0040 -0.0004 0.0047 -0.0036 -0.0002 -0.0002 -0.0011 0.0003 398. (0.01807) BD*( 1) C 3 - C 4 ( 48.60%) 0.6972* C 3 s( 41.35%)p 1.42( 58.59%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0002 -0.6430 0.0068 -0.0004 0.7304 0.0073 -0.0079 0.2279 -0.0202 0.0022 -0.0046 -0.0001 -0.0002 0.0046 -0.0078 0.0001 0.0002 -0.0002 0.0000 -0.0135 -0.0082 -0.0015 0.0098 0.0000 -0.0101 -0.0031 -0.0003 -0.0002 0.0053 0.0047 ( 51.40%) -0.7169* C 4 s( 34.66%)p 1.88( 65.19%)d 0.00( 0.13%) f 0.00( 0.02%) 0.0000 -0.5886 0.0070 -0.0071 -0.8000 0.0145 0.0024 -0.1058 -0.0225 0.0026 0.0051 -0.0005 0.0001 -0.0211 -0.0008 0.0003 0.0001 0.0001 0.0000 -0.0203 -0.0110 0.0175 0.0052 -0.0002 0.0105 0.0019 0.0001 0.0000 -0.0076 -0.0025 399. (0.31324) BD*( 2) C 3 - C 4 ( 49.55%) 0.7039* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.05%) f 0.00( 0.02%) -0.0001 -0.0019 -0.0044 0.0003 -0.0141 -0.0059 -0.0010 0.0197 0.0003 0.0003 -0.9990 -0.0150 -0.0184 0.0001 -0.0003 0.0113 0.0073 -0.0173 0.0061 -0.0004 0.0000 -0.0020 0.0005 0.0147 0.0004 -0.0006 -0.0015 -0.0012 -0.0002 0.0001 ( 50.45%) -0.7103* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0000 -0.0005 -0.0019 -0.0002 -0.0078 -0.0019 -0.0002 0.0139 -0.0006 -0.0002 -0.9992 -0.0078 -0.0196 -0.0005 0.0005 -0.0154 -0.0060 -0.0199 0.0008 -0.0009 0.0001 -0.0004 0.0003 0.0152 0.0004 -0.0005 0.0005 0.0006 0.0000 -0.0001 400. (0.04664) BD*( 1) C 3 - C 8 ( 50.08%) 0.7077* C 3 s( 33.07%)p 2.02( 66.81%)d 0.00( 0.10%) f 0.00( 0.02%) 0.0000 -0.5746 -0.0215 -0.0012 -0.2638 -0.0095 0.0015 -0.7735 0.0001 0.0032 -0.0103 -0.0008 0.0005 -0.0107 -0.0074 -0.0011 0.0001 -0.0001 -0.0002 0.0265 0.0042 0.0041 0.0104 0.0003 0.0045 0.0113 0.0002 0.0000 0.0043 -0.0007 ( 49.92%) -0.7066* C 8 s( 33.43%)p 1.99( 66.48%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0000 -0.5777 -0.0228 -0.0015 0.3039 -0.0074 -0.0009 0.7565 0.0055 -0.0035 -0.0012 -0.0008 0.0003 -0.0202 -0.0058 -0.0009 0.0000 0.0005 -0.0001 0.0103 0.0100 0.0014 0.0112 0.0000 -0.0038 -0.0110 -0.0002 -0.0001 -0.0013 -0.0036 401. (0.02181) BD*( 1) C 4 - C 5 ( 50.12%) 0.7080* C 4 s( 35.38%)p 1.82( 64.54%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0002 0.5947 -0.0063 0.0016 -0.5182 0.0163 0.0020 0.6135 0.0060 -0.0024 0.0123 0.0001 0.0000 -0.0109 -0.0108 -0.0001 -0.0002 0.0006 0.0001 -0.0157 -0.0011 -0.0130 -0.0052 -0.0004 0.0055 -0.0075 -0.0001 -0.0003 0.0034 0.0054 ( 49.88%) -0.7062* C 5 s( 34.42%)p 1.90( 65.51%)d 0.00( 0.06%) f 0.00( 0.01%) 0.0000 0.5866 -0.0005 0.0000 0.4897 0.0046 -0.0004 -0.6442 0.0138 0.0019 -0.0105 0.0000 0.0000 -0.0108 -0.0154 -0.0002 -0.0003 0.0001 0.0003 0.0097 -0.0023 -0.0031 -0.0099 0.0003 -0.0062 0.0086 0.0001 0.0003 -0.0060 -0.0001 402. (0.01456) BD*( 1) C 4 - H 15 ( 37.59%) 0.6131* C 4 s( 29.89%)p 2.34( 70.06%)d 0.00( 0.04%) f 0.00( 0.01%) -0.0003 0.5466 0.0092 -0.0078 -0.2984 0.0014 0.0054 -0.7818 -0.0066 0.0111 -0.0088 -0.0001 0.0001 0.0107 0.0040 0.0001 0.0001 0.0004 0.0001 -0.0146 -0.0047 -0.0086 -0.0011 0.0002 0.0030 0.0083 0.0002 0.0000 0.0042 0.0010 ( 62.41%) -0.7900* H 15 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 0.9998 0.0027 0.0013 0.0060 -0.0030 0.0129 -0.0098 0.0001 -0.0001 0.0031 0.0000 0.0001 -0.0043 -0.0013 403. (0.01958) BD*( 1) C 5 - C 6 ( 49.24%) 0.7017* C 5 s( 35.64%)p 1.80( 64.30%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.5969 0.0086 0.0015 -0.2760 -0.0101 0.0011 -0.7527 0.0117 0.0035 -0.0042 0.0002 0.0000 -0.0113 -0.0111 -0.0001 -0.0001 -0.0001 -0.0001 0.0069 0.0103 0.0051 0.0091 0.0002 0.0031 0.0100 0.0002 0.0000 0.0034 0.0046 ( 50.76%) -0.7124* C 6 s( 36.48%)p 1.74( 63.44%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0001 -0.6039 0.0012 -0.0042 0.2891 -0.0198 -0.0023 0.7419 -0.0058 -0.0031 0.0033 0.0002 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0002 -0.0002 0.0153 0.0118 0.0117 0.0094 -0.0001 -0.0034 -0.0101 -0.0001 0.0000 -0.0073 -0.0006 404. (0.36411) BD*( 2) C 5 - C 6 ( 46.87%) 0.6846* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0005 0.0002 0.0000 -0.0102 0.0000 -0.0001 0.0090 -0.0002 0.0001 -0.9996 -0.0060 -0.0101 -0.0002 0.0000 0.0050 -0.0061 -0.0088 -0.0081 -0.0003 -0.0001 -0.0001 -0.0001 0.0152 0.0004 -0.0003 -0.0019 0.0013 0.0000 0.0001 ( 53.13%) -0.7289* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0007 0.0002 0.0001 -0.0106 0.0000 -0.0001 0.0091 0.0002 0.0002 -0.9996 -0.0062 -0.0101 0.0003 0.0001 0.0012 -0.0010 0.0101 0.0116 0.0001 0.0001 0.0001 0.0001 0.0145 0.0004 -0.0003 -0.0017 0.0002 0.0000 0.0001 405. (0.06118) BD*( 1) C 5 - C 12 ( 47.51%) 0.6893* C 5 s( 29.91%)p 2.34( 70.02%)d 0.00( 0.05%) f 0.00( 0.02%) -0.0002 0.5469 0.0056 -0.0008 -0.8265 -0.0071 0.0058 -0.1304 -0.0053 0.0018 0.0075 0.0000 0.0000 0.0034 0.0045 -0.0002 -0.0002 -0.0001 -0.0001 0.0136 0.0146 -0.0010 -0.0068 -0.0003 0.0120 0.0016 0.0003 0.0000 -0.0052 -0.0025 ( 52.49%) -0.7245* C 12 s( 37.33%)p 1.68( 62.63%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0002 0.6109 0.0041 0.0020 0.7850 0.0032 -0.0103 0.0987 -0.0065 -0.0019 -0.0069 -0.0001 0.0001 0.0044 0.0003 -0.0002 0.0003 -0.0001 -0.0001 0.0141 -0.0084 -0.0035 0.0102 0.0001 -0.0034 -0.0006 -0.0001 -0.0001 0.0062 0.0038 406. (0.01038) BD*( 1) C 6 - C 7 ( 50.64%) 0.7116* C 6 s( 35.41%)p 1.82( 64.50%)d 0.00( 0.08%) f 0.00( 0.02%) 0.0001 0.5949 -0.0145 -0.0008 0.7823 -0.0097 -0.0054 0.1788 -0.0308 -0.0004 -0.0062 -0.0003 0.0000 -0.0081 0.0064 -0.0004 -0.0002 0.0001 -0.0001 0.0148 0.0148 -0.0127 -0.0079 0.0002 -0.0099 -0.0015 -0.0002 0.0000 0.0039 0.0070 ( 49.36%) -0.7026* C 7 s( 36.24%)p 1.76( 63.67%)d 0.00( 0.07%) f 0.00( 0.01%) -0.0002 0.6018 -0.0155 0.0005 -0.7890 0.0206 0.0078 -0.1143 -0.0245 0.0017 0.0070 -0.0003 0.0000 0.0169 0.0030 -0.0002 -0.0001 -0.0001 0.0000 0.0067 0.0123 -0.0146 -0.0056 -0.0002 0.0090 0.0024 0.0002 0.0000 -0.0063 0.0001 407. (0.01495) BD*( 1) C 6 - H 11 ( 39.32%) 0.6271* C 6 s( 28.08%)p 2.56( 71.87%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0004 -0.5297 -0.0133 0.0037 0.5498 0.0135 -0.0017 -0.6450 -0.0074 0.0005 -0.0121 -0.0002 0.0000 0.0100 0.0134 0.0003 0.0002 -0.0003 -0.0003 -0.0021 0.0028 0.0046 0.0040 0.0005 -0.0088 0.0102 0.0000 0.0003 -0.0031 -0.0019 ( 60.68%) -0.7790* H 11 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0022 -0.0009 -0.0145 0.0023 0.0163 -0.0031 0.0003 0.0000 0.0087 0.0001 -0.0002 0.0015 0.0029 408. (0.01996) BD*( 1) C 7 - C 8 ( 51.40%) 0.7169* C 7 s( 34.15%)p 1.92( 65.70%)d 0.00( 0.13%) f 0.00( 0.02%) 0.0001 0.5844 -0.0001 0.0068 0.5331 -0.0279 -0.0031 -0.6098 -0.0043 0.0037 -0.0091 0.0004 -0.0001 -0.0215 -0.0129 -0.0003 -0.0002 0.0006 0.0002 -0.0170 -0.0011 -0.0168 -0.0073 0.0003 -0.0065 0.0090 0.0000 0.0002 -0.0051 -0.0045 ( 48.60%) -0.6972* C 8 s( 40.92%)p 1.44( 59.03%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0002 0.6396 -0.0078 -0.0004 -0.4069 -0.0202 0.0066 0.6513 -0.0092 -0.0030 0.0086 -0.0001 0.0002 -0.0103 -0.0109 -0.0004 -0.0002 -0.0003 0.0003 0.0059 -0.0054 0.0024 -0.0090 -0.0002 0.0056 -0.0089 -0.0002 -0.0004 0.0069 0.0014 409. (0.34846) BD*( 2) C 7 - C 8 ( 47.22%) 0.6872* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.05%) f 0.00( 0.02%) 0.0000 -0.0006 -0.0017 -0.0002 -0.0101 -0.0009 0.0001 0.0054 0.0015 0.0003 -0.9994 -0.0120 -0.0149 0.0007 0.0000 0.0021 -0.0033 0.0211 0.0062 0.0006 -0.0003 0.0000 0.0003 0.0152 0.0005 -0.0003 -0.0005 -0.0007 0.0001 -0.0001 ( 52.78%) -0.7265* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.05%) f 0.00( 0.02%) -0.0001 -0.0015 -0.0042 0.0003 -0.0171 -0.0044 -0.0008 0.0039 0.0035 0.0006 -0.9992 -0.0139 -0.0174 0.0001 0.0001 0.0192 0.0036 0.0056 -0.0095 -0.0004 0.0002 -0.0017 0.0001 0.0145 0.0005 -0.0001 0.0006 0.0014 0.0001 0.0001 410. (0.01340) BD*( 1) C 7 - H 10 ( 38.52%) 0.6207* C 7 s( 29.56%)p 2.38( 70.39%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0003 -0.5435 -0.0126 0.0065 -0.3009 -0.0089 0.0014 -0.7831 -0.0095 0.0025 -0.0009 0.0000 0.0000 -0.0094 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0078 0.0067 0.0029 0.0030 0.0000 0.0054 0.0124 0.0002 0.0001 0.0042 0.0033 ( 61.48%) -0.7841* H 10 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0010 -0.0012 0.0084 0.0014 0.0203 -0.0036 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0067 0.0024 411. (0.02725) BD*( 1) C 8 - O 9 ( 66.25%) 0.8139* C 8 s( 25.63%)p 2.90( 74.30%)d 0.00( 0.07%) f 0.00( 0.00%) 0.0002 -0.5055 0.0284 0.0032 -0.8596 0.0262 0.0144 -0.0393 0.0371 -0.0032 0.0152 -0.0031 -0.0001 0.0107 -0.0039 -0.0014 0.0016 0.0007 0.0000 -0.0076 -0.0172 0.0116 0.0055 -0.0004 0.0059 -0.0002 0.0002 0.0002 0.0006 0.0007 ( 33.75%) -0.5809* O 9 s( 31.48%)p 2.17( 68.23%)d 0.01( 0.27%) f 0.00( 0.01%) 0.0000 -0.5611 -0.0021 0.0001 0.8230 -0.0105 -0.0035 -0.0647 0.0073 -0.0006 -0.0244 -0.0003 0.0004 -0.0152 0.0002 0.0052 0.0002 0.0015 -0.0003 -0.0410 -0.0046 0.0279 0.0011 0.0005 -0.0087 0.0005 -0.0004 -0.0007 0.0060 -0.0022 412. (0.00308) BD*( 1) C 12 - O 13 ( 65.02%) 0.8064* C 12 s( 33.18%)p 2.01( 66.76%)d 0.00( 0.05%) f 0.00( 0.01%) 0.0000 -0.5723 0.0653 0.0032 0.3525 -0.0470 0.0060 0.7341 -0.0475 -0.0039 0.0015 0.0002 -0.0001 -0.0104 0.0092 0.0000 0.0000 -0.0001 0.0000 0.0113 -0.0067 0.0081 -0.0047 0.0000 -0.0026 -0.0040 0.0000 0.0000 -0.0069 -0.0002 ( 34.98%) -0.5914* O 13 s( 41.62%)p 1.39( 57.74%)d 0.01( 0.61%) f 0.00( 0.03%) 0.0000 -0.6451 0.0108 0.0009 -0.3272 0.0088 0.0032 -0.6854 0.0243 0.0031 -0.0003 0.0001 0.0000 -0.0543 -0.0023 -0.0001 0.0000 -0.0001 0.0000 0.0417 0.0024 0.0368 0.0017 0.0000 0.0039 0.0077 0.0000 0.0000 0.0131 0.0022 413. (0.10125) BD*( 2) C 12 - O 13 ( 67.02%) 0.8187* C 12 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.15%) f 0.00( 0.01%) 0.0000 0.0004 0.0000 0.0000 0.0092 0.0002 0.0002 -0.0062 0.0000 -0.0002 0.9987 0.0187 0.0248 -0.0002 0.0000 -0.0142 -0.0044 -0.0349 -0.0083 -0.0004 -0.0001 -0.0001 0.0000 -0.0076 -0.0003 0.0001 0.0043 -0.0012 0.0001 0.0000 ( 32.98%) -0.5743* O 13 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.40%) f 0.00( 0.02%) 0.0000 0.0003 0.0000 0.0000 0.0094 -0.0001 0.0000 -0.0052 0.0000 0.0000 0.9978 -0.0054 -0.0016 0.0004 0.0000 0.0285 0.0001 0.0568 0.0002 0.0006 0.0000 0.0001 0.0000 -0.0057 0.0000 0.0000 -0.0069 0.0089 0.0000 0.0001 414. (0.06683) BD*( 1) C 12 - H 14 ( 43.16%) 0.6570* C 12 s( 29.81%)p 2.35( 70.13%)d 0.00( 0.05%) f 0.00( 0.00%) 0.0004 -0.5447 -0.0374 0.0007 0.5072 0.0075 -0.0074 -0.6658 -0.0224 0.0093 -0.0086 -0.0002 0.0001 0.0174 -0.0033 0.0001 0.0000 -0.0003 0.0000 0.0108 0.0019 0.0079 0.0003 0.0001 -0.0021 0.0048 0.0001 0.0001 -0.0033 0.0020 ( 56.84%) -0.7539* H 14 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) -0.9997 -0.0099 -0.0007 -0.0146 0.0020 0.0140 -0.0101 0.0002 -0.0001 0.0034 0.0000 0.0000 0.0007 -0.0009 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 - O 2 97.0 214.0 97.2 216.5 2.5 82.9 32.2 1.8 2. BD ( 1) C 1 - O 9 96.2 105.6 96.4 103.0 2.5 83.7 287.5 1.9 5. BD ( 1) O 2 - C 3 88.1 140.5 87.8 143.7 3.2 91.2 319.2 1.5 6. BD ( 1) C 3 - C 4 89.7 191.7 89.6 196.0 4.4 90.3 9.1 2.6 7. BD ( 2) C 3 - C 4 89.7 191.7 1.6 316.0 90.6 0.9 307.1 89.9 8. BD ( 1) C 3 - C 8 89.7 69.7 -- -- -- 89.9 248.7 1.1 10. BD ( 1) C 4 - H 15 90.6 248.4 90.6 249.4 1.0 -- -- -- 12. BD ( 2) C 5 - C 6 89.7 69.6 179.2 139.2 90.0 179.2 138.3 90.0 13. BD ( 1) C 5 - C 12 89.5 188.7 -- -- -- 90.5 6.6 2.1 16. BD ( 1) C 7 - C 8 90.6 307.3 90.6 309.4 2.1 89.4 123.3 3.9 17. BD ( 2) C 7 - C 8 90.6 307.3 0.7 326.7 89.9 1.3 340.2 90.5 19. BD ( 1) C 8 - O 9 91.5 359.1 90.8 0.4 1.4 88.3 175.9 3.2 20. BD ( 1) C 12 - O 13 90.1 244.2 90.1 245.5 1.2 -- -- -- 21. BD ( 2) C 12 - O 13 90.1 244.2 0.6 326.6 90.0 0.6 331.0 90.0 22. BD ( 1) C 12 - H 14 89.4 123.4 89.4 126.8 3.4 -- -- -- 34. LP ( 1) O 2 -- -- 94.9 270.5 -- -- -- -- 35. LP ( 2) O 2 -- -- 172.8 63.0 -- -- -- -- 36. LP ( 1) O 9 -- -- 93.4 48.9 -- -- -- -- 37. LP ( 2) O 9 -- -- 174.1 260.5 -- -- -- -- 38. LP ( 1) O 13 -- -- 90.1 245.0 -- -- -- -- 39. LP ( 2) O 13 -- -- 90.6 334.5 -- -- -- -- 399. BD*( 2) C 3 - C 4 89.7 191.7 1.6 316.0 90.6 0.9 307.1 89.9 404. BD*( 2) C 5 - C 6 89.7 69.6 179.2 139.2 90.0 179.2 138.3 90.0 409. BD*( 2) C 7 - C 8 90.6 307.3 0.7 326.7 89.9 1.3 340.2 90.5 413. BD*( 2) C 12 - O 13 90.1 244.2 0.6 326.6 90.0 0.6 331.0 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 - O 2 / 91. RY*( 2) C 3 1.21 2.58 0.050 1. BD ( 1) C 1 - O 2 /394. BD*( 1) C 1 - O 9 0.68 1.22 0.026 1. BD ( 1) C 1 - O 2 /398. BD*( 1) C 3 - C 4 6.15 1.54 0.087 1. BD ( 1) C 1 - O 2 /408. BD*( 1) C 7 - C 8 0.73 1.52 0.030 2. BD ( 1) C 1 - O 9 /216. RY*( 2) C 8 0.96 2.63 0.045 2. BD ( 1) C 1 - O 9 /393. BD*( 1) C 1 - O 2 0.68 1.22 0.026 2. BD ( 1) C 1 - O 9 /398. BD*( 1) C 3 - C 4 0.71 1.54 0.030 2. BD ( 1) C 1 - O 9 /408. BD*( 1) C 7 - C 8 6.35 1.52 0.088 3. BD ( 1) C 1 - H 16 /397. BD*( 1) O 2 - C 3 1.34 1.04 0.033 3. BD ( 1) C 1 - H 16 /411. BD*( 1) C 8 - O 9 1.35 1.04 0.034 4. BD ( 1) C 1 - H 17 /397. BD*( 1) O 2 - C 3 2.41 1.04 0.045 4. BD ( 1) C 1 - H 17 /411. BD*( 1) C 8 - O 9 2.37 1.05 0.045 5. BD ( 1) O 2 - C 3 / 40. RY*( 1) C 1 0.97 2.19 0.041 5. BD ( 1) O 2 - C 3 /115. RY*( 1) C 4 0.54 2.82 0.035 5. BD ( 1) O 2 - C 3 /394. BD*( 1) C 1 - O 9 1.71 1.30 0.042 5. BD ( 1) O 2 - C 3 /396. BD*( 1) C 1 - H 17 0.51 1.39 0.024 5. BD ( 1) O 2 - C 3 /398. BD*( 1) C 3 - C 4 1.32 1.62 0.041 5. BD ( 1) O 2 - C 3 /401. BD*( 1) C 4 - C 5 1.16 1.57 0.038 5. BD ( 1) O 2 - C 3 /408. BD*( 1) C 7 - C 8 2.98 1.60 0.062 5. BD ( 1) O 2 - C 3 /411. BD*( 1) C 8 - O 9 0.52 1.41 0.024 6. BD ( 1) C 3 - C 4 / 66. RY*( 2) O 2 0.53 2.19 0.030 6. BD ( 1) C 3 - C 4 /140. RY*( 1) C 5 1.93 2.67 0.064 6. BD ( 1) C 3 - C 4 /143. RY*( 4) C 5 0.50 3.73 0.039 6. BD ( 1) C 3 - C 4 /217. RY*( 3) C 8 0.70 2.70 0.039 6. BD ( 1) C 3 - C 4 /218. RY*( 4) C 8 1.55 3.03 0.061 6. BD ( 1) C 3 - C 4 /393. BD*( 1) C 1 - O 2 2.46 1.13 0.047 6. BD ( 1) C 3 - C 4 /397. BD*( 1) O 2 - C 3 1.34 1.23 0.036 6. BD ( 1) C 3 - C 4 /400. BD*( 1) C 3 - C 8 3.53 1.40 0.063 6. BD ( 1) C 3 - C 4 /401. BD*( 1) C 4 - C 5 2.03 1.40 0.048 6. BD ( 1) C 3 - C 4 /402. BD*( 1) C 4 - H 15 1.09 1.31 0.034 6. BD ( 1) C 3 - C 4 /405. BD*( 1) C 5 - C 12 3.76 1.30 0.063 6. BD ( 1) C 3 - C 4 /411. BD*( 1) C 8 - O 9 1.78 1.24 0.042 7. BD ( 2) C 3 - C 4 / 65. RY*( 1) O 2 1.16 1.36 0.038 7. BD ( 2) C 3 - C 4 /142. RY*( 3) C 5 0.63 1.10 0.026 7. BD ( 2) C 3 - C 4 /220. RY*( 6) C 8 0.65 1.20 0.027 7. BD ( 2) C 3 - C 4 /404. BD*( 2) C 5 - C 6 25.57 0.37 0.089 7. BD ( 2) C 3 - C 4 /409. BD*( 2) C 7 - C 8 28.21 0.36 0.092 8. BD ( 1) C 3 - C 8 / 66. RY*( 2) O 2 0.76 2.16 0.036 8. BD ( 1) C 3 - C 8 / 68. RY*( 4) O 2 1.06 2.63 0.047 8. BD ( 1) C 3 - C 8 / 91. RY*( 2) C 3 0.51 2.46 0.032 8. BD ( 1) C 3 - C 8 / 93. RY*( 4) C 3 0.70 2.91 0.041 8. BD ( 1) C 3 - C 8 /116. RY*( 2) C 4 6.12 3.00 0.122 8. BD ( 1) C 3 - C 8 /118. RY*( 4) C 4 1.56 3.83 0.069 8. BD ( 1) C 3 - C 8 /119. RY*( 5) C 4 0.71 4.44 0.050 8. BD ( 1) C 3 - C 8 /123. RY*( 9) C 4 0.55 2.61 0.034 8. BD ( 1) C 3 - C 8 /190. RY*( 1) C 7 2.47 2.68 0.073 8. BD ( 1) C 3 - C 8 /191. RY*( 2) C 7 4.01 3.08 0.100 8. BD ( 1) C 3 - C 8 /193. RY*( 4) C 7 0.77 3.61 0.047 8. BD ( 1) C 3 - C 8 /194. RY*( 5) C 7 0.52 3.45 0.038 8. BD ( 1) C 3 - C 8 /196. RY*( 7) C 7 0.52 2.79 0.034 8. BD ( 1) C 3 - C 8 /218. RY*( 4) C 8 1.52 3.00 0.060 8. BD ( 1) C 3 - C 8 /221. RY*( 7) C 8 0.62 4.20 0.046 8. BD ( 1) C 3 - C 8 /241. RY*( 2) O 9 0.83 2.18 0.038 8. BD ( 1) C 3 - C 8 /243. RY*( 4) O 9 1.08 2.73 0.049 8. BD ( 1) C 3 - C 8 /398. BD*( 1) C 3 - C 4 4.47 1.42 0.071 8. BD ( 1) C 3 - C 8 /402. BD*( 1) C 4 - H 15 3.19 1.28 0.057 8. BD ( 1) C 3 - C 8 /408. BD*( 1) C 7 - C 8 4.06 1.40 0.067 8. BD ( 1) C 3 - C 8 /410. BD*( 1) C 7 - H 10 2.97 1.27 0.055 9. BD ( 1) C 4 - C 5 / 91. RY*( 2) C 3 1.54 2.43 0.055 9. BD ( 1) C 4 - C 5 / 94. RY*( 5) C 3 0.95 3.80 0.054 9. BD ( 1) C 4 - C 5 /143. RY*( 4) C 5 0.52 3.68 0.040 9. BD ( 1) C 4 - C 5 /165. RY*( 1) C 6 1.22 2.53 0.050 9. BD ( 1) C 4 - C 5 /166. RY*( 2) C 6 0.76 2.61 0.040 9. BD ( 1) C 4 - C 5 /169. RY*( 5) C 6 1.29 3.95 0.064 9. BD ( 1) C 4 - C 5 /171. RY*( 7) C 6 0.55 3.01 0.037 9. BD ( 1) C 4 - C 5 /291. RY*( 1) C 12 0.64 2.04 0.032 9. BD ( 1) C 4 - C 5 /397. BD*( 1) O 2 - C 3 8.33 1.18 0.089 9. BD ( 1) C 4 - C 5 /398. BD*( 1) C 3 - C 4 2.21 1.40 0.050 9. BD ( 1) C 4 - C 5 /402. BD*( 1) C 4 - H 15 1.16 1.26 0.034 9. BD ( 1) C 4 - C 5 /403. BD*( 1) C 5 - C 6 3.36 1.37 0.061 9. BD ( 1) C 4 - C 5 /405. BD*( 1) C 5 - C 12 1.22 1.25 0.035 9. BD ( 1) C 4 - C 5 /407. BD*( 1) C 6 - H 11 2.83 1.25 0.053 9. BD ( 1) C 4 - C 5 /414. BD*( 1) C 12 - H 14 1.52 1.19 0.038 10. BD ( 1) C 4 - H 15 / 91. RY*( 2) C 3 0.51 2.26 0.031 10. BD ( 1) C 4 - H 15 / 93. RY*( 4) C 3 1.37 2.71 0.055 10. BD ( 1) C 4 - H 15 / 96. RY*( 7) C 3 0.72 3.88 0.048 10. BD ( 1) C 4 - H 15 /118. RY*( 4) C 4 0.53 3.64 0.039 10. BD ( 1) C 4 - H 15 /140. RY*( 1) C 5 1.03 2.45 0.045 10. BD ( 1) C 4 - H 15 /141. RY*( 2) C 5 0.78 2.45 0.039 10. BD ( 1) C 4 - H 15 /143. RY*( 4) C 5 1.10 3.51 0.056 10. BD ( 1) C 4 - H 15 /398. BD*( 1) C 3 - C 4 0.73 1.22 0.027 10. BD ( 1) C 4 - H 15 /400. BD*( 1) C 3 - C 8 5.31 1.18 0.071 10. BD ( 1) C 4 - H 15 /401. BD*( 1) C 4 - C 5 0.93 1.17 0.029 10. BD ( 1) C 4 - H 15 /403. BD*( 1) C 5 - C 6 5.29 1.20 0.071 11. BD ( 1) C 5 - C 6 /115. RY*( 1) C 4 1.05 2.62 0.047 11. BD ( 1) C 5 - C 6 /119. RY*( 5) C 4 1.56 4.44 0.075 11. BD ( 1) C 5 - C 6 /168. RY*( 4) C 6 0.56 3.58 0.040 11. BD ( 1) C 5 - C 6 /191. RY*( 2) C 7 1.61 3.08 0.063 11. BD ( 1) C 5 - C 6 /193. RY*( 4) C 7 0.84 3.61 0.049 11. BD ( 1) C 5 - C 6 /194. RY*( 5) C 7 0.67 3.46 0.043 11. BD ( 1) C 5 - C 6 /401. BD*( 1) C 4 - C 5 3.22 1.37 0.059 11. BD ( 1) C 5 - C 6 /402. BD*( 1) C 4 - H 15 2.64 1.28 0.052 11. BD ( 1) C 5 - C 6 /405. BD*( 1) C 5 - C 12 1.25 1.27 0.036 11. BD ( 1) C 5 - C 6 /406. BD*( 1) C 6 - C 7 1.98 1.37 0.047 11. BD ( 1) C 5 - C 6 /407. BD*( 1) C 6 - H 11 1.04 1.28 0.033 11. BD ( 1) C 5 - C 6 /410. BD*( 1) C 7 - H 10 2.92 1.27 0.054 11. BD ( 1) C 5 - C 6 /412. BD*( 1) C 12 - O 13 1.59 1.48 0.044 12. BD ( 2) C 5 - C 6 /117. RY*( 3) C 4 1.79 1.04 0.042 12. BD ( 2) C 5 - C 6 /192. RY*( 3) C 7 1.79 0.94 0.040 12. BD ( 2) C 5 - C 6 /399. BD*( 2) C 3 - C 4 23.89 0.36 0.083 12. BD ( 2) C 5 - C 6 /409. BD*( 2) C 7 - C 8 21.93 0.35 0.079 12. BD ( 2) C 5 - C 6 /413. BD*( 2) C 12 - O 13 23.45 0.38 0.088 13. BD ( 1) C 5 - C 12 /115. RY*( 1) C 4 1.95 2.57 0.063 13. BD ( 1) C 5 - C 12 /119. RY*( 5) C 4 0.87 4.39 0.056 13. BD ( 1) C 5 - C 12 /121. RY*( 7) C 4 0.55 2.56 0.034 13. BD ( 1) C 5 - C 12 /165. RY*( 1) C 6 1.77 2.50 0.060 13. BD ( 1) C 5 - C 12 /168. RY*( 4) C 6 0.87 3.53 0.050 13. BD ( 1) C 5 - C 12 /171. RY*( 7) C 6 0.55 2.98 0.036 13. BD ( 1) C 5 - C 12 /316. RY*( 1) O 13 1.11 2.07 0.043 13. BD ( 1) C 5 - C 12 /398. BD*( 1) C 3 - C 4 2.74 1.37 0.055 13. BD ( 1) C 5 - C 12 /401. BD*( 1) C 4 - C 5 1.21 1.32 0.036 13. BD ( 1) C 5 - C 12 /403. BD*( 1) C 5 - C 6 1.97 1.34 0.046 13. BD ( 1) C 5 - C 12 /406. BD*( 1) C 6 - C 7 3.56 1.32 0.061 14. BD ( 1) C 6 - C 7 /141. RY*( 2) C 5 1.73 2.64 0.061 14. BD ( 1) C 6 - C 7 /216. RY*( 2) C 8 1.17 2.50 0.049 14. BD ( 1) C 6 - C 7 /403. BD*( 1) C 5 - C 6 2.23 1.39 0.050 14. BD ( 1) C 6 - C 7 /405. BD*( 1) C 5 - C 12 3.87 1.27 0.063 14. BD ( 1) C 6 - C 7 /407. BD*( 1) C 6 - H 11 0.76 1.27 0.028 14. BD ( 1) C 6 - C 7 /408. BD*( 1) C 7 - C 8 2.18 1.39 0.049 14. BD ( 1) C 6 - C 7 /410. BD*( 1) C 7 - H 10 1.19 1.26 0.035 14. BD ( 1) C 6 - C 7 /411. BD*( 1) C 8 - O 9 7.72 1.20 0.086 15. BD ( 1) C 6 - H 11 /140. RY*( 1) C 5 2.21 2.44 0.066 15. BD ( 1) C 6 - H 11 /143. RY*( 4) C 5 1.44 3.51 0.064 15. BD ( 1) C 6 - H 11 /145. RY*( 6) C 5 0.67 2.85 0.039 15. BD ( 1) C 6 - H 11 /190. RY*( 1) C 7 2.85 2.48 0.076 15. BD ( 1) C 6 - H 11 /194. RY*( 5) C 7 1.31 3.26 0.059 15. BD ( 1) C 6 - H 11 /265. RY*( 1) H 10 0.73 1.79 0.032 15. BD ( 1) C 6 - H 11 /279. RY*( 2) H 11 1.23 2.89 0.053 15. BD ( 1) C 6 - H 11 /401. BD*( 1) C 4 - C 5 6.45 1.17 0.078 15. BD ( 1) C 6 - H 11 /403. BD*( 1) C 5 - C 6 0.61 1.20 0.024 15. BD ( 1) C 6 - H 11 /408. BD*( 1) C 7 - C 8 4.39 1.20 0.065 15. BD ( 1) C 6 - H 11 /410. BD*( 1) C 7 - H 10 0.53 1.07 0.021 16. BD ( 1) C 7 - C 8 / 90. RY*( 1) C 3 0.95 2.63 0.045 16. BD ( 1) C 7 - C 8 / 92. RY*( 3) C 3 0.66 2.65 0.038 16. BD ( 1) C 7 - C 8 / 93. RY*( 4) C 3 1.22 2.94 0.054 16. BD ( 1) C 7 - C 8 /166. RY*( 2) C 6 2.15 2.66 0.068 16. BD ( 1) C 7 - C 8 /241. RY*( 2) O 9 0.66 2.21 0.034 16. BD ( 1) C 7 - C 8 /394. BD*( 1) C 1 - O 9 2.59 1.12 0.048 16. BD ( 1) C 7 - C 8 /397. BD*( 1) O 2 - C 3 1.78 1.23 0.042 16. BD ( 1) C 7 - C 8 /400. BD*( 1) C 3 - C 8 3.31 1.40 0.061 16. BD ( 1) C 7 - C 8 /406. BD*( 1) C 6 - C 7 1.98 1.40 0.047 16. BD ( 1) C 7 - C 8 /407. BD*( 1) C 6 - H 11 2.98 1.30 0.056 16. BD ( 1) C 7 - C 8 /410. BD*( 1) C 7 - H 10 1.01 1.29 0.032 16. BD ( 1) C 7 - C 8 /411. BD*( 1) C 8 - O 9 1.21 1.23 0.035 17. BD ( 2) C 7 - C 8 / 95. RY*( 6) C 3 0.52 1.50 0.027 17. BD ( 2) C 7 - C 8 /167. RY*( 3) C 6 1.55 0.93 0.037 17. BD ( 2) C 7 - C 8 /240. RY*( 1) O 9 1.14 1.35 0.038 17. BD ( 2) C 7 - C 8 /399. BD*( 2) C 3 - C 4 23.68 0.38 0.084 17. BD ( 2) C 7 - C 8 /404. BD*( 2) C 5 - C 6 29.74 0.38 0.095 17. BD ( 2) C 7 - C 8 /409. BD*( 2) C 7 - C 8 0.67 0.37 0.014 18. BD ( 1) C 7 - H 10 /144. RY*( 5) C 5 0.71 3.67 0.046 18. BD ( 1) C 7 - H 10 /165. RY*( 1) C 6 2.41 2.36 0.068 18. BD ( 1) C 7 - H 10 /168. RY*( 4) C 6 2.47 3.39 0.082 18. BD ( 1) C 7 - H 10 /215. RY*( 1) C 8 2.23 2.26 0.064 18. BD ( 1) C 7 - H 10 /218. RY*( 4) C 8 2.38 2.81 0.073 18. BD ( 1) C 7 - H 10 /221. RY*( 7) C 8 0.96 4.01 0.056 18. BD ( 1) C 7 - H 10 /265. RY*( 1) H 10 1.39 1.80 0.045 18. BD ( 1) C 7 - H 10 /266. RY*( 2) H 10 1.47 3.58 0.065 18. BD ( 1) C 7 - H 10 /400. BD*( 1) C 3 - C 8 5.85 1.19 0.075 18. BD ( 1) C 7 - H 10 /403. BD*( 1) C 5 - C 6 4.65 1.21 0.067 18. BD ( 1) C 7 - H 10 /406. BD*( 1) C 6 - C 7 0.78 1.18 0.027 18. BD ( 1) C 7 - H 10 /408. BD*( 1) C 7 - C 8 0.55 1.21 0.023 19. BD ( 1) C 8 - O 9 / 40. RY*( 1) C 1 0.96 2.20 0.041 19. BD ( 1) C 8 - O 9 /393. BD*( 1) C 1 - O 2 1.55 1.32 0.040 19. BD ( 1) C 8 - O 9 /397. BD*( 1) O 2 - C 3 0.52 1.42 0.024 19. BD ( 1) C 8 - O 9 /398. BD*( 1) C 3 - C 4 2.86 1.64 0.061 19. BD ( 1) C 8 - O 9 /406. BD*( 1) C 6 - C 7 1.15 1.59 0.038 19. BD ( 1) C 8 - O 9 /408. BD*( 1) C 7 - C 8 1.17 1.62 0.039 20. BD ( 1) C 12 - O 13 /140. RY*( 1) C 5 0.82 3.04 0.045 20. BD ( 1) C 12 - O 13 /141. RY*( 2) C 5 1.08 3.04 0.051 20. BD ( 1) C 12 - O 13 /291. RY*( 1) C 12 1.64 2.46 0.057 20. BD ( 1) C 12 - O 13 /403. BD*( 1) C 5 - C 6 1.45 1.79 0.046 20. BD ( 1) C 12 - O 13 /405. BD*( 1) C 5 - C 12 0.88 1.67 0.035 21. BD ( 2) C 12 - O 13 /142. RY*( 3) C 5 0.66 1.23 0.025 21. BD ( 2) C 12 - O 13 /404. BD*( 2) C 5 - C 6 5.29 0.50 0.051 22. BD ( 1) C 12 - H 14 /140. RY*( 1) C 5 1.66 2.45 0.057 22. BD ( 1) C 12 - H 14 /141. RY*( 2) C 5 0.53 2.45 0.032 22. BD ( 1) C 12 - H 14 /316. RY*( 1) O 13 2.17 1.93 0.058 22. BD ( 1) C 12 - H 14 /318. RY*( 3) O 13 0.80 2.96 0.044 22. BD ( 1) C 12 - H 14 /401. BD*( 1) C 4 - C 5 4.79 1.18 0.067 23. CR ( 1) C 1 /393. BD*( 1) C 1 - O 2 0.83 10.87 0.085 23. CR ( 1) C 1 /394. BD*( 1) C 1 - O 9 0.88 10.86 0.088 23. CR ( 1) C 1 /397. BD*( 1) O 2 - C 3 0.80 10.97 0.084 23. CR ( 1) C 1 /411. BD*( 1) C 8 - O 9 0.80 10.97 0.084 24. CR ( 1) O 2 / 40. RY*( 1) C 1 1.00 20.67 0.128 24. CR ( 1) O 2 / 90. RY*( 1) C 3 0.53 21.28 0.095 24. CR ( 1) O 2 / 91. RY*( 2) C 3 1.03 21.14 0.132 24. CR ( 1) O 2 /398. BD*( 1) C 3 - C 4 0.85 20.10 0.117 25. CR ( 1) C 3 /116. RY*( 2) C 4 0.71 12.68 0.085 25. CR ( 1) C 3 /216. RY*( 2) C 8 1.01 12.19 0.099 25. CR ( 1) C 3 /393. BD*( 1) C 1 - O 2 0.53 10.78 0.068 25. CR ( 1) C 3 /397. BD*( 1) O 2 - C 3 1.46 10.89 0.113 25. CR ( 1) C 3 /398. BD*( 1) C 3 - C 4 0.86 11.10 0.088 25. CR ( 1) C 3 /400. BD*( 1) C 3 - C 8 0.72 11.06 0.080 25. CR ( 1) C 3 /401. BD*( 1) C 4 - C 5 0.64 11.05 0.075 25. CR ( 1) C 3 /402. BD*( 1) C 4 - H 15 0.62 10.96 0.074 25. CR ( 1) C 3 /408. BD*( 1) C 7 - C 8 1.27 11.08 0.106 26. CR ( 1) C 4 / 93. RY*( 4) C 3 1.27 12.52 0.113 26. CR ( 1) C 4 /141. RY*( 2) C 5 1.77 12.25 0.132 26. CR ( 1) C 4 /397. BD*( 1) O 2 - C 3 1.79 10.81 0.125 26. CR ( 1) C 4 /400. BD*( 1) C 3 - C 8 1.11 10.99 0.100 26. CR ( 1) C 4 /403. BD*( 1) C 5 - C 6 1.12 11.01 0.099 26. CR ( 1) C 4 /405. BD*( 1) C 5 - C 12 0.79 10.88 0.084 27. CR ( 1) C 5 /116. RY*( 2) C 4 0.64 12.62 0.080 27. CR ( 1) C 5 /166. RY*( 2) C 6 1.23 12.25 0.110 27. CR ( 1) C 5 /398. BD*( 1) C 3 - C 4 0.64 11.04 0.075 27. CR ( 1) C 5 /406. BD*( 1) C 6 - C 7 0.95 10.99 0.092 28. CR ( 1) C 6 /140. RY*( 1) C 5 1.20 12.26 0.108 28. CR ( 1) C 6 /141. RY*( 2) C 5 0.51 12.26 0.071 28. CR ( 1) C 6 /193. RY*( 4) C 7 0.76 13.23 0.090 28. CR ( 1) C 6 /401. BD*( 1) C 4 - C 5 1.17 10.99 0.102 28. CR ( 1) C 6 /405. BD*( 1) C 5 - C 12 0.83 10.89 0.086 28. CR ( 1) C 6 /408. BD*( 1) C 7 - C 8 0.65 11.02 0.076 28. CR ( 1) C 6 /410. BD*( 1) C 7 - H 10 0.53 10.89 0.068 29. CR ( 1) C 7 /166. RY*( 2) C 6 0.87 12.25 0.092 29. CR ( 1) C 7 /218. RY*( 4) C 8 0.98 12.62 0.099 29. CR ( 1) C 7 /219. RY*( 5) C 8 0.58 12.77 0.077 29. CR ( 1) C 7 /400. BD*( 1) C 3 - C 8 1.10 10.99 0.099 29. CR ( 1) C 7 /403. BD*( 1) C 5 - C 6 0.93 11.01 0.091 29. CR ( 1) C 7 /411. BD*( 1) C 8 - O 9 1.67 10.82 0.121 30. CR ( 1) C 8 / 91. RY*( 2) C 3 1.49 12.15 0.120 30. CR ( 1) C 8 /191. RY*( 2) C 7 1.28 12.77 0.114 30. CR ( 1) C 8 /394. BD*( 1) C 1 - O 9 0.54 10.78 0.069 30. CR ( 1) C 8 /398. BD*( 1) C 3 - C 4 1.26 11.11 0.106 30. CR ( 1) C 8 /400. BD*( 1) C 3 - C 8 0.71 11.06 0.080 30. CR ( 1) C 8 /406. BD*( 1) C 6 - C 7 0.63 11.06 0.074 30. CR ( 1) C 8 /408. BD*( 1) C 7 - C 8 0.74 11.09 0.081 30. CR ( 1) C 8 /410. BD*( 1) C 7 - H 10 0.54 10.96 0.069 30. CR ( 1) C 8 /411. BD*( 1) C 8 - O 9 1.36 10.90 0.110 31. CR ( 1) O 9 / 40. RY*( 1) C 1 0.91 20.67 0.123 31. CR ( 1) O 9 /215. RY*( 1) C 8 1.58 21.14 0.163 31. CR ( 1) O 9 /408. BD*( 1) C 7 - C 8 0.83 20.09 0.116 32. CR ( 1) C 12 /140. RY*( 1) C 5 0.86 12.34 0.092 32. CR ( 1) C 12 /318. RY*( 3) O 13 0.54 12.85 0.075 32. CR ( 1) C 12 /401. BD*( 1) C 4 - C 5 0.76 11.07 0.082 32. CR ( 1) C 12 /403. BD*( 1) C 5 - C 6 0.88 11.10 0.088 33. CR ( 1) O 13 /291. RY*( 1) C 12 5.08 20.61 0.290 33. CR ( 1) O 13 /405. BD*( 1) C 5 - C 12 0.85 19.82 0.118 34. LP ( 1) O 2 / 40. RY*( 1) C 1 1.98 1.90 0.055 34. LP ( 1) O 2 / 41. RY*( 2) C 1 1.29 2.69 0.053 34. LP ( 1) O 2 / 90. RY*( 1) C 3 0.68 2.52 0.037 34. LP ( 1) O 2 / 91. RY*( 2) C 3 0.98 2.38 0.044 34. LP ( 1) O 2 /394. BD*( 1) C 1 - O 9 4.20 1.01 0.058 34. LP ( 1) O 2 /396. BD*( 1) C 1 - H 17 1.03 1.11 0.030 34. LP ( 1) O 2 /400. BD*( 1) C 3 - C 8 5.67 1.29 0.077 35. LP ( 2) O 2 / 42. RY*( 3) C 1 0.77 2.06 0.037 35. LP ( 2) O 2 / 43. RY*( 4) C 1 0.86 1.89 0.037 35. LP ( 2) O 2 / 90. RY*( 1) C 3 1.01 2.22 0.044 35. LP ( 2) O 2 / 92. RY*( 3) C 3 1.40 2.25 0.052 35. LP ( 2) O 2 /394. BD*( 1) C 1 - O 9 0.70 0.72 0.021 35. LP ( 2) O 2 /395. BD*( 1) C 1 - H 16 7.65 0.80 0.072 35. LP ( 2) O 2 /396. BD*( 1) C 1 - H 17 4.61 0.81 0.056 35. LP ( 2) O 2 /399. BD*( 2) C 3 - C 4 32.04 0.47 0.115 36. LP ( 1) O 9 / 40. RY*( 1) C 1 1.70 1.91 0.051 36. LP ( 1) O 9 / 41. RY*( 2) C 1 1.38 2.70 0.055 36. LP ( 1) O 9 /215. RY*( 1) C 8 1.54 2.38 0.054 36. LP ( 1) O 9 /218. RY*( 4) C 8 0.56 2.92 0.036 36. LP ( 1) O 9 /393. BD*( 1) C 1 - O 2 3.98 1.02 0.057 36. LP ( 1) O 9 /396. BD*( 1) C 1 - H 17 0.99 1.11 0.030 36. LP ( 1) O 9 /400. BD*( 1) C 3 - C 8 5.80 1.30 0.078 37. LP ( 2) O 9 / 42. RY*( 3) C 1 0.51 2.07 0.030 37. LP ( 2) O 9 / 43. RY*( 4) C 1 1.07 1.89 0.042 37. LP ( 2) O 9 /216. RY*( 2) C 8 0.82 2.13 0.039 37. LP ( 2) O 9 /217. RY*( 3) C 8 1.24 2.30 0.049 37. LP ( 2) O 9 /393. BD*( 1) C 1 - O 2 0.61 0.73 0.019 37. LP ( 2) O 9 /395. BD*( 1) C 1 - H 16 7.17 0.81 0.070 37. LP ( 2) O 9 /396. BD*( 1) C 1 - H 17 4.42 0.82 0.055 37. LP ( 2) O 9 /409. BD*( 2) C 7 - C 8 35.13 0.46 0.120 38. LP ( 1) O 13 /291. RY*( 1) C 12 13.73 2.08 0.151 38. LP ( 1) O 13 /405. BD*( 1) C 5 - C 12 2.55 1.29 0.052 38. LP ( 1) O 13 /414. BD*( 1) C 12 - H 14 0.67 1.23 0.026 39. LP ( 2) O 13 /292. RY*( 2) C 12 1.63 2.83 0.063 39. LP ( 2) O 13 /405. BD*( 1) C 5 - C 12 23.88 0.82 0.127 39. LP ( 2) O 13 /414. BD*( 1) C 12 - H 14 28.00 0.76 0.132 399. BD*( 2) C 3 - C 4 / 95. RY*( 6) C 3 0.64 1.12 0.060 399. BD*( 2) C 3 - C 4 /117. RY*( 3) C 4 1.41 0.68 0.069 404. BD*( 2) C 5 - C 6 /142. RY*( 3) C 5 0.98 0.73 0.056 404. BD*( 2) C 5 - C 6 /167. RY*( 3) C 6 2.24 0.56 0.074 404. BD*( 2) C 5 - C 6 /192. RY*( 3) C 7 0.55 0.58 0.037 404. BD*( 2) C 5 - C 6 /413. BD*( 2) C 12 - O 13 114.61 0.02 0.078 409. BD*( 2) C 7 - C 8 /192. RY*( 3) C 7 2.14 0.59 0.076 409. BD*( 2) C 7 - C 8 /220. RY*( 6) C 8 1.07 0.84 0.064 409. BD*( 2) C 7 - C 8 /399. BD*( 2) C 3 - C 4 339.02 0.01 0.093 413. BD*( 2) C 12 - O 13 /295. RY*( 5) C 12 1.17 0.66 0.110 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H6O3) 1. BD ( 1) C 1 - O 2 1.98742 -0.92203 398(v),91(v),408(r),394(g) 2. BD ( 1) C 1 - O 9 1.98702 -0.91845 408(v),216(v),398(r),393(g) 3. BD ( 1) C 1 - H 16 1.99171 -0.63378 411(v),397(v) 4. BD ( 1) C 1 - H 17 1.98917 -0.63740 397(v),411(v) 5. BD ( 1) O 2 - C 3 1.98627 -0.99951 408(v),394(v),398(g),401(v) 40(v),115(v),411(v),396(v) 6. BD ( 1) C 3 - C 4 1.97747 -0.82504 405(v),400(g),393(v),401(g) 140(v),411(v),218(v),397(g) 402(g),217(v),66(v),143(v) 7. BD ( 2) C 3 - C 4 1.70052 -0.32756 409(v),404(v),65(v),220(v) 142(v) 8. BD ( 1) C 3 - C 8 1.97949 -0.79676 116(v),398(g),408(g),191(v) 402(v),410(v),190(v),118(v) 218(g),243(v),68(v),241(v) 193(v),66(v),119(v),93(g) 221(g),123(v),196(v),194(v) 91(g) 9. BD ( 1) C 4 - C 5 1.96867 -0.77411 397(v),403(g),407(v),398(g) 91(v),414(v),169(v),405(g) 165(v),402(g),94(v),166(v) 291(v),171(v),143(g) 10. BD ( 1) C 4 - H 15 1.97624 -0.60197 400(v),403(v),93(v),143(v) 140(v),401(g),141(v),96(v) 398(g),118(g),91(v) 11. BD ( 1) C 5 - C 6 1.97864 -0.79764 401(g),410(v),402(v),406(g) 191(v),412(v),119(v),405(g) 115(v),407(g),193(v),194(v) 168(g) 12. BD ( 2) C 5 - C 6 1.69541 -0.31359 413(v),399(v),409(v),192(v) 117(v) 13. BD ( 1) C 5 - C 12 1.97956 -0.74472 406(v),398(v),403(g),115(v) 165(v),401(g),316(v),119(v) 168(v),171(v),121(v) 14. BD ( 1) C 6 - C 7 1.97538 -0.79022 411(v),405(v),403(g),408(g) 141(v),410(g),216(v),407(g) 15. BD ( 1) C 6 - H 11 1.97441 -0.60068 401(v),408(v),190(v),140(v) 143(v),194(v),279(g),265(r) 145(v),403(g),410(v) 16. BD ( 1) C 7 - C 8 1.97792 -0.82354 400(g),407(v),394(v),166(v) 406(g),397(v),93(v),411(g) 410(g),90(v),92(v),241(v) 17. BD ( 2) C 7 - C 8 1.68496 -0.32863 404(v),399(v),167(v),240(v) 409(g),95(v) 18. BD ( 1) C 7 - H 10 1.97568 -0.60784 400(v),403(v),168(v),165(v) 218(v),215(v),266(g),265(g) 221(v),406(g),144(r),408(g) 19. BD ( 1) C 8 - O 9 1.98723 -1.01375 398(v),393(v),408(g),406(v) 40(v),397(v) 20. BD ( 1) C 12 - O 13 1.99670 -1.19656 291(g),403(v),141(v),405(g) 140(v) 21. BD ( 2) C 12 - O 13 1.98334 -0.45535 404(v),142(v) 22. BD ( 1) C 12 - H 14 1.98460 -0.60892 401(v),316(v),140(v),318(v) 141(v) 23. CR ( 1) C 1 1.99939 -10.56326 394(g),393(g),411(v),397(v) 24. CR ( 1) O 2 1.99978 -19.48006 91(v),40(v),398(v),90(v) 25. CR ( 1) C 3 1.99880 -10.48003 397(g),408(v),216(v),398(g) 400(g),116(v),401(v),402(v) 393(v) 26. CR ( 1) C 4 1.99905 -10.40837 397(v),141(v),93(v),400(v) 403(v),405(v) 27. CR ( 1) C 5 1.99913 -10.41395 166(v),406(v),398(v),116(v) 28. CR ( 1) C 6 1.99921 -10.41559 140(v),401(v),405(v),193(v) 408(v),410(v),141(v) 29. CR ( 1) C 7 1.99913 -10.41337 411(v),400(v),218(v),403(v) 166(v),219(v) 30. CR ( 1) C 8 1.99884 -10.48620 91(v),411(g),191(v),398(v) 408(g),400(g),406(v),394(v) 410(v) 31. CR ( 1) O 9 1.99977 -19.48366 215(v),40(v),408(v) 32. CR ( 1) C 12 1.99945 -10.49994 403(v),140(v),401(v),318(v) 33. CR ( 1) O 13 1.99981 -19.34432 291(v),405(v) 34. LP ( 1) O 2 1.96299 -0.71544 400(v),394(v),40(v),41(v) 396(v),91(v),90(v) 35. LP ( 2) O 2 1.86693 -0.41958 399(v),395(v),396(v),92(v) 90(v),43(v),42(v),394(v) 36. LP ( 1) O 9 1.96400 -0.71844 400(v),393(v),40(v),215(v) 41(v),396(v),218(v) 37. LP ( 2) O 9 1.85537 -0.42252 409(v),395(v),396(v),217(v) 43(v),216(v),393(v),42(v) 38. LP ( 1) O 13 1.98289 -0.81228 291(v),405(v),414(v) 39. LP ( 2) O 13 1.88327 -0.34849 414(v),405(v),292(v) 40. RY*( 1) C 1 0.00426 1.18793 41. RY*( 2) C 1 0.00289 1.97676 42. RY*( 3) C 1 0.00215 1.64349 43. RY*( 4) C 1 0.00152 1.46914 44. RY*( 5) C 1 0.00075 1.37124 45. RY*( 6) C 1 0.00028 1.61894 46. RY*( 7) C 1 0.00022 3.63688 47. RY*( 8) C 1 0.00009 2.85121 48. RY*( 9) C 1 0.00003 2.75497 49. RY*( 10) C 1 0.00003 1.60131 50. RY*( 11) C 1 0.00003 3.08087 51. RY*( 12) C 1 0.00002 2.82123 52. RY*( 13) C 1 0.00001 2.43339 53. RY*( 14) C 1 0.00000 1.80469 54. RY*( 15) C 1 0.00000 2.43885 55. RY*( 16) C 1 0.00000 3.14281 56. RY*( 17) C 1 0.00000 2.76393 57. RY*( 18) C 1 0.00000 3.16398 58. RY*( 19) C 1 0.00000 3.88730 59. RY*( 20) C 1 0.00000 4.20096 60. RY*( 21) C 1 0.00000 3.45500 61. RY*( 22) C 1 0.00000 3.74548 62. RY*( 23) C 1 0.00000 3.77320 63. RY*( 24) C 1 0.00000 3.82315 64. RY*( 25) C 1 0.00000 2.68347 65. RY*( 1) O 2 0.00241 1.03238 66. RY*( 2) O 2 0.00128 1.36538 67. RY*( 3) O 2 0.00035 2.95259 68. RY*( 4) O 2 0.00024 1.83699 69. RY*( 5) O 2 0.00014 3.13076 70. RY*( 6) O 2 0.00012 3.53293 71. RY*( 7) O 2 0.00007 3.09026 72. RY*( 8) O 2 0.00005 3.96512 73. RY*( 9) O 2 0.00003 6.33552 74. RY*( 10) O 2 0.00003 5.78373 75. RY*( 11) O 2 0.00004 3.78748 76. RY*( 12) O 2 0.00000 3.98613 77. RY*( 13) O 2 0.00000 4.48079 78. RY*( 14) O 2 0.00001 2.92474 79. RY*( 15) O 2 0.00000 6.57628 80. RY*( 16) O 2 0.00000 5.90138 81. RY*( 17) O 2 0.00000 6.16994 82. RY*( 18) O 2 0.00000 6.32684 83. RY*( 19) O 2 0.00000 5.41149 84. RY*( 20) O 2 0.00000 5.61423 85. RY*( 21) O 2 0.00000 5.41774 86. RY*( 22) O 2 0.00000 5.16115 87. RY*( 23) O 2 0.00000 5.52833 88. RY*( 24) O 2 0.00000 5.90224 89. RY*( 25) O 2 0.00001 5.69156 90. RY*( 1) C 3 0.00391 1.80463 91. RY*( 2) C 3 0.00348 1.66024 92. RY*( 3) C 3 0.00282 1.82998 93. RY*( 4) C 3 0.00205 2.11303 94. RY*( 5) C 3 0.00096 3.02652 95. RY*( 6) C 3 0.00089 1.17018 96. RY*( 7) C 3 0.00034 3.27920 97. RY*( 8) C 3 0.00032 3.22542 98. RY*( 9) C 3 0.00023 2.53546 99. RY*( 10) C 3 0.00018 3.02895 100. RY*( 11) C 3 0.00012 3.81369 101. RY*( 12) C 3 0.00009 2.89786 102. RY*( 13) C 3 0.00007 3.37708 103. RY*( 14) C 3 0.00003 2.83882 104. RY*( 15) C 3 0.00004 3.29880 105. RY*( 16) C 3 0.00002 3.91231 106. RY*( 17) C 3 0.00000 2.21720 107. RY*( 18) C 3 0.00001 4.26828 108. RY*( 19) C 3 0.00000 3.42048 109. RY*( 20) C 3 0.00000 3.61392 110. RY*( 21) C 3 0.00001 3.48786 111. RY*( 22) C 3 0.00000 3.38019 112. RY*( 23) C 3 0.00000 3.55647 113. RY*( 24) C 3 0.00000 4.79038 114. RY*( 25) C 3 0.00000 1.93923 115. RY*( 1) C 4 0.00408 1.82335 116. RY*( 2) C 4 0.00349 2.20430 117. RY*( 3) C 4 0.00152 0.72358 118. RY*( 4) C 4 0.00121 3.03363 119. RY*( 5) C 4 0.00065 3.64577 120. RY*( 6) C 4 0.00039 2.03584 121. RY*( 7) C 4 0.00039 1.82024 122. RY*( 8) C 4 0.00020 2.34330 123. RY*( 9) C 4 0.00018 1.81237 124. RY*( 10) C 4 0.00013 2.68381 125. RY*( 11) C 4 0.00008 3.47776 126. RY*( 12) C 4 0.00004 3.87615 127. RY*( 13) C 4 0.00004 3.14767 128. RY*( 14) C 4 0.00002 2.70286 129. RY*( 15) C 4 0.00001 1.86974 130. RY*( 16) C 4 0.00001 1.71750 131. RY*( 17) C 4 0.00000 3.17040 132. RY*( 18) C 4 0.00000 4.69656 133. RY*( 19) C 4 0.00000 3.30414 134. RY*( 20) C 4 0.00000 3.68646 135. RY*( 21) C 4 0.00000 3.36848 136. RY*( 22) C 4 0.00000 3.41967 137. RY*( 23) C 4 0.00001 3.52657 138. RY*( 24) C 4 0.00000 4.77880 139. RY*( 25) C 4 0.00001 4.35235 140. RY*( 1) C 5 0.00744 1.84318 141. RY*( 2) C 5 0.00341 1.84590 142. RY*( 3) C 5 0.00160 0.77417 143. RY*( 4) C 5 0.00126 2.90448 144. RY*( 5) C 5 0.00081 3.06510 145. RY*( 6) C 5 0.00065 2.24864 146. RY*( 7) C 5 0.00046 2.86002 147. RY*( 8) C 5 0.00029 3.34141 148. RY*( 9) C 5 0.00021 2.30076 149. RY*( 10) C 5 0.00012 2.66337 150. RY*( 11) C 5 0.00009 3.50409 151. RY*( 12) C 5 0.00007 3.33196 152. RY*( 13) C 5 0.00005 3.20225 153. RY*( 14) C 5 0.00001 3.33904 154. RY*( 15) C 5 0.00001 1.35677 155. RY*( 16) C 5 0.00002 4.08149 156. RY*( 17) C 5 0.00001 2.06764 157. RY*( 18) C 5 0.00000 4.21764 158. RY*( 19) C 5 0.00000 3.31937 159. RY*( 20) C 5 0.00001 3.66517 160. RY*( 21) C 5 0.00000 3.53305 161. RY*( 22) C 5 0.00000 3.48874 162. RY*( 23) C 5 0.00000 3.49654 163. RY*( 24) C 5 0.00000 4.53715 164. RY*( 25) C 5 0.00000 2.18148 165. RY*( 1) C 6 0.00557 1.75634 166. RY*( 2) C 6 0.00168 1.83714 167. RY*( 3) C 6 0.00138 0.60309 168. RY*( 4) C 6 0.00105 2.78506 169. RY*( 5) C 6 0.00064 3.17628 170. RY*( 6) C 6 0.00047 2.74137 171. RY*( 7) C 6 0.00022 2.23654 172. RY*( 8) C 6 0.00018 3.38104 173. RY*( 9) C 6 0.00009 1.59709 174. RY*( 10) C 6 0.00008 2.18497 175. RY*( 11) C 6 0.00008 2.71366 176. RY*( 12) C 6 0.00003 2.91916 177. RY*( 13) C 6 0.00002 2.81004 178. RY*( 14) C 6 0.00000 3.19011 179. RY*( 15) C 6 0.00000 2.34498 180. RY*( 16) C 6 0.00001 1.84034 181. RY*( 17) C 6 0.00001 3.83834 182. RY*( 18) C 6 0.00000 4.59146 183. RY*( 19) C 6 0.00001 4.07890 184. RY*( 20) C 6 0.00000 3.50591 185. RY*( 21) C 6 0.00000 3.48656 186. RY*( 22) C 6 0.00000 3.57143 187. RY*( 23) C 6 0.00000 3.32518 188. RY*( 24) C 6 0.00000 4.38384 189. RY*( 25) C 6 0.00000 3.32909 190. RY*( 1) C 7 0.00439 1.88058 191. RY*( 2) C 7 0.00242 2.28271 192. RY*( 3) C 7 0.00148 0.62832 193. RY*( 4) C 7 0.00102 2.81473 194. RY*( 5) C 7 0.00053 2.65777 195. RY*( 6) C 7 0.00037 2.47738 196. RY*( 7) C 7 0.00030 1.99386 197. RY*( 8) C 7 0.00015 1.86972 198. RY*( 9) C 7 0.00012 2.39934 199. RY*( 10) C 7 0.00008 3.65364 200. RY*( 11) C 7 0.00005 2.66718 201. RY*( 12) C 7 0.00001 3.38541 202. RY*( 13) C 7 0.00001 1.20902 203. RY*( 14) C 7 0.00002 2.88295 204. RY*( 15) C 7 0.00000 2.23723 205. RY*( 16) C 7 0.00001 3.44449 206. RY*( 17) C 7 0.00000 3.33598 207. RY*( 18) C 7 0.00001 3.98141 208. RY*( 19) C 7 0.00000 3.33139 209. RY*( 20) C 7 0.00000 3.55895 210. RY*( 21) C 7 0.00000 3.55652 211. RY*( 22) C 7 0.00000 3.41517 212. RY*( 23) C 7 0.00000 3.49375 213. RY*( 24) C 7 0.00001 4.46289 214. RY*( 25) C 7 0.00001 4.42296 215. RY*( 1) C 8 0.00407 1.65669 216. RY*( 2) C 8 0.00378 1.71198 217. RY*( 3) C 8 0.00282 1.87930 218. RY*( 4) C 8 0.00251 2.20191 219. RY*( 5) C 8 0.00100 2.35206 220. RY*( 6) C 8 0.00094 0.87706 221. RY*( 7) C 8 0.00058 3.40239 222. RY*( 8) C 8 0.00038 3.12723 223. RY*( 9) C 8 0.00021 2.31821 224. RY*( 10) C 8 0.00018 3.52922 225. RY*( 11) C 8 0.00010 3.46045 226. RY*( 12) C 8 0.00009 3.76117 227. RY*( 13) C 8 0.00009 2.82137 228. RY*( 14) C 8 0.00003 2.99791 229. RY*( 15) C 8 0.00003 3.03056 230. RY*( 16) C 8 0.00003 3.81070 231. RY*( 17) C 8 0.00000 2.16608 232. RY*( 18) C 8 0.00000 4.07884 233. RY*( 19) C 8 0.00000 3.42297 234. RY*( 20) C 8 0.00000 3.42139 235. RY*( 21) C 8 0.00001 3.70753 236. RY*( 22) C 8 0.00000 3.54095 237. RY*( 23) C 8 0.00000 3.30817 238. RY*( 24) C 8 0.00000 5.06152 239. RY*( 25) C 8 0.00000 2.23583 240. RY*( 1) O 9 0.00237 1.01818 241. RY*( 2) O 9 0.00138 1.38324 242. RY*( 3) O 9 0.00036 2.87272 243. RY*( 4) O 9 0.00024 1.92936 244. RY*( 5) O 9 0.00015 3.50230 245. RY*( 6) O 9 0.00012 3.58852 246. RY*( 7) O 9 0.00008 3.89887 247. RY*( 8) O 9 0.00004 3.67983 248. RY*( 9) O 9 0.00005 4.08685 249. RY*( 10) O 9 0.00003 5.26862 250. RY*( 11) O 9 0.00004 5.11594 251. RY*( 12) O 9 0.00001 3.98822 252. RY*( 13) O 9 0.00000 3.96178 253. RY*( 14) O 9 0.00000 5.65384 254. RY*( 15) O 9 0.00000 4.78762 255. RY*( 16) O 9 0.00000 5.97523 256. RY*( 17) O 9 0.00000 6.32168 257. RY*( 18) O 9 0.00000 6.32500 258. RY*( 19) O 9 0.00000 5.41513 259. RY*( 20) O 9 0.00000 5.56083 260. RY*( 21) O 9 0.00000 5.30729 261. RY*( 22) O 9 0.00000 5.55327 262. RY*( 23) O 9 0.00000 5.16337 263. RY*( 24) O 9 0.00000 5.87240 264. RY*( 25) O 9 0.00001 5.61349 265. RY*( 1) H 10 0.00084 1.19065 266. RY*( 2) H 10 0.00026 2.97030 267. RY*( 3) H 10 0.00019 1.94104 268. RY*( 4) H 10 0.00010 2.62298 269. RY*( 5) H 10 0.00006 3.49675 270. RY*( 6) H 10 0.00004 3.61408 271. RY*( 7) H 10 0.00001 4.02045 272. RY*( 8) H 10 0.00000 4.05755 273. RY*( 9) H 10 0.00000 4.44091 274. RY*( 10) H 10 0.00001 3.60101 275. RY*( 11) H 10 0.00000 3.83297 276. RY*( 12) H 10 0.00001 4.56493 277. RY*( 13) H 10 0.00000 3.54322 278. RY*( 1) H 11 0.00099 1.41771 279. RY*( 2) H 11 0.00031 2.28453 280. RY*( 3) H 11 0.00018 1.82074 281. RY*( 4) H 11 0.00007 2.29115 282. RY*( 5) H 11 0.00008 3.72050 283. RY*( 6) H 11 0.00005 4.18594 284. RY*( 7) H 11 0.00000 3.49591 285. RY*( 8) H 11 0.00001 4.28523 286. RY*( 9) H 11 0.00000 4.29944 287. RY*( 10) H 11 0.00001 3.76340 288. RY*( 11) H 11 0.00001 3.78239 289. RY*( 12) H 11 0.00000 4.42960 290. RY*( 13) H 11 0.00001 3.98964 291. RY*( 1) C 12 0.01171 1.26671 292. RY*( 2) C 12 0.00333 2.48607 293. RY*( 3) C 12 0.00119 2.06660 294. RY*( 4) C 12 0.00093 2.41457 295. RY*( 5) C 12 0.00037 0.72390 296. RY*( 6) C 12 0.00027 3.49902 297. RY*( 7) C 12 0.00018 3.55227 298. RY*( 8) C 12 0.00016 3.29502 299. RY*( 9) C 12 0.00004 3.31722 300. RY*( 10) C 12 0.00005 2.49463 301. RY*( 11) C 12 0.00004 2.28701 302. RY*( 12) C 12 0.00001 2.84677 303. RY*( 13) C 12 0.00000 2.22962 304. RY*( 14) C 12 0.00000 2.93199 305. RY*( 15) C 12 0.00001 4.06532 306. RY*( 16) C 12 0.00000 2.64350 307. RY*( 17) C 12 0.00000 3.92876 308. RY*( 18) C 12 0.00001 2.16971 309. RY*( 19) C 12 0.00000 3.33091 310. RY*( 20) C 12 0.00001 3.74398 311. RY*( 21) C 12 0.00000 3.74013 312. RY*( 22) C 12 0.00000 3.57834 313. RY*( 23) C 12 0.00000 3.14302 314. RY*( 24) C 12 0.00000 5.86527 315. RY*( 25) C 12 0.00000 3.56095 316. RY*( 1) O 13 0.00326 1.32191 317. RY*( 2) O 13 0.00078 1.10307 318. RY*( 3) O 13 0.00039 2.34799 319. RY*( 4) O 13 0.00020 2.58979 320. RY*( 5) O 13 0.00009 2.26977 321. RY*( 6) O 13 0.00004 2.67614 322. RY*( 7) O 13 0.00003 1.75954 323. RY*( 8) O 13 0.00000 3.84192 324. RY*( 9) O 13 0.00000 3.26305 325. RY*( 10) O 13 0.00000 6.22187 326. RY*( 11) O 13 0.00000 7.09707 327. RY*( 12) O 13 0.00000 6.23563 328. RY*( 13) O 13 0.00000 1.55744 329. RY*( 14) O 13 0.00000 6.19682 330. RY*( 15) O 13 0.00001 4.04640 331. RY*( 16) O 13 0.00000 6.29124 332. RY*( 17) O 13 0.00000 4.07420 333. RY*( 18) O 13 0.00000 6.38689 334. RY*( 19) O 13 0.00000 5.36817 335. RY*( 20) O 13 0.00000 5.23664 336. RY*( 21) O 13 0.00000 5.47679 337. RY*( 22) O 13 0.00000 5.41708 338. RY*( 23) O 13 0.00000 5.45578 339. RY*( 24) O 13 0.00000 5.65305 340. RY*( 25) O 13 0.00000 5.74336 341. RY*( 1) H 14 0.00257 0.69637 342. RY*( 2) H 14 0.00028 1.87931 343. RY*( 3) H 14 0.00013 2.38508 344. RY*( 4) H 14 0.00009 2.68915 345. RY*( 5) H 14 0.00003 4.34249 346. RY*( 6) H 14 0.00003 2.88233 347. RY*( 7) H 14 0.00000 3.39621 348. RY*( 8) H 14 0.00000 3.36946 349. RY*( 9) H 14 0.00001 3.94293 350. RY*( 10) H 14 0.00001 3.70628 351. RY*( 11) H 14 0.00000 3.87527 352. RY*( 12) H 14 0.00001 3.84338 353. RY*( 13) H 14 0.00001 4.32717 354. RY*( 1) H 15 0.00175 0.82124 355. RY*( 2) H 15 0.00026 2.48254 356. RY*( 3) H 15 0.00016 2.06569 357. RY*( 4) H 15 0.00011 2.79389 358. RY*( 5) H 15 0.00007 4.06331 359. RY*( 6) H 15 0.00004 3.61956 360. RY*( 7) H 15 0.00001 3.92811 361. RY*( 8) H 15 0.00000 3.43925 362. RY*( 9) H 15 0.00001 4.72529 363. RY*( 10) H 15 0.00001 3.60495 364. RY*( 11) H 15 0.00000 3.88382 365. RY*( 12) H 15 0.00001 4.42459 366. RY*( 13) H 15 0.00001 4.23861 367. RY*( 1) H 16 0.00140 0.56084 368. RY*( 2) H 16 0.00017 1.89785 369. RY*( 3) H 16 0.00011 2.07947 370. RY*( 4) H 16 0.00006 1.69720 371. RY*( 5) H 16 0.00002 4.87383 372. RY*( 6) H 16 0.00000 3.83571 373. RY*( 7) H 16 0.00000 3.98884 374. RY*( 8) H 16 0.00000 3.73782 375. RY*( 9) H 16 0.00000 3.62150 376. RY*( 10) H 16 0.00001 4.08493 377. RY*( 11) H 16 0.00000 4.18502 378. RY*( 12) H 16 0.00000 3.60715 379. RY*( 13) H 16 0.00000 4.63536 380. RY*( 1) H 17 0.00084 0.58526 381. RY*( 2) H 17 0.00016 1.89891 382. RY*( 3) H 17 0.00011 2.08757 383. RY*( 4) H 17 0.00005 1.75645 384. RY*( 5) H 17 0.00002 5.09603 385. RY*( 6) H 17 0.00000 3.70201 386. RY*( 7) H 17 0.00000 3.88834 387. RY*( 8) H 17 0.00000 3.70886 388. RY*( 9) H 17 0.00000 3.84400 389. RY*( 10) H 17 0.00000 4.35936 390. RY*( 11) H 17 0.00000 3.88471 391. RY*( 12) H 17 0.00000 3.80187 392. RY*( 13) H 17 0.00001 4.13007 393. BD*( 1) C 1 - O 2 0.02648 0.30423 394. BD*( 1) C 1 - O 9 0.02888 0.29567 395. BD*( 1) C 1 - H 16 0.03707 0.38413 396. BD*( 1) C 1 - H 17 0.02702 0.39326 397. BD*( 1) O 2 - C 3 0.02936 0.40497 398. BD*( 1) C 3 - C 4 0.01807 0.62282 399. BD*( 2) C 3 - C 4 0.31324 0.04799 404(v),409(v),117(g),95(g) 400. BD*( 1) C 3 - C 8 0.04664 0.57752 401. BD*( 1) C 4 - C 5 0.02181 0.57151 402. BD*( 1) C 4 - H 15 0.01456 0.48446 403. BD*( 1) C 5 - C 6 0.01958 0.59787 404. BD*( 2) C 5 - C 6 0.36411 0.04670 399(v),409(v),413(v),167(g) 142(g),192(v) 405. BD*( 1) C 5 - C 12 0.06118 0.47519 406. BD*( 1) C 6 - C 7 0.01038 0.57419 407. BD*( 1) C 6 - H 11 0.01495 0.47940 408. BD*( 1) C 7 - C 8 0.01996 0.60201 409. BD*( 2) C 7 - C 8 0.34846 0.03733 404(v),399(v),192(g),220(g) 410. BD*( 1) C 7 - H 10 0.01340 0.46975 411. BD*( 1) C 8 - O 9 0.02725 0.41085 412. BD*( 1) C 12 - O 13 0.00308 0.68351 413. BD*( 2) C 12 - O 13 0.10125 0.06221 404(v),295(g) 414. BD*( 1) C 12 - H 14 0.06683 0.41345 ------------------------------- Total Lewis 76.24560 ( 97.7508%) Valence non-Lewis 1.61356 ( 2.0687%) Rydberg non-Lewis 0.14084 ( 0.1806%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C8H6O3\BESSELMAN\26-May-2016\0 \\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C8 H6O3 piperonal\\0,1\C\O,1,1.4200989\C,2,1.3651124,1,106.16908\C,3,1.36 4321,2,128.84637,1,-173.26295,0\C,4,1.4062298,3,116.37266,2,-178.49412 ,0\C,5,1.3864822,4,121.52605,3,0.1877337,0\C,6,1.3975369,5,121.46941,4 ,-0.0515843,0\C,3,1.3936586,4,122.00074,5,-0.1349076,0\O,1,1.4263157,2 ,107.35731,3,-12.870697,0\H,7,1.0794523,8,121.34067,3,-179.73302,0\H,6 ,1.0828011,7,119.51645,8,179.74379,0\C,5,1.4750424,6,119.14617,7,179.9 616,0\O,12,1.2033132,5,124.49768,6,-179.83896,0\H,12,1.106632,5,114.69 802,6,0.2024529,0\H,4,1.0803928,3,123.24175,8,179.6676,0\H,1,1.0928108 ,2,109.70162,3,105.66133,0\H,1,1.087648,2,109.63301,3,-131.53227,0\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-534.0955168\RMSD=6.887e-09\Dipole =-0.0294395,0.0718212,-1.5046505\Quadrupole=7.6851174,-0.4558001,-7.22 93173,0.7289587,1.8464518,1.4024253\PG=C01 [X(C8H6O3)]\\@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 29 minutes 37.2 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 08:13:30 2016.