Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567512/Gau-22799.inp" -scrdir="/scratch/webmo-5066/567512/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- #N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------- 6. 4-Aminophenol NBO (C6H7ON) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 5 A9 6 D8 0 O 3 B11 4 A10 5 D9 0 H 12 B12 3 A11 4 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.38746 B2 1.38631 B3 1.38808 B4 1.38322 B5 1.39108 B6 1.40305 B7 1.00814 B8 1.00814 B9 1.08301 B10 1.0811 B11 1.36805 B12 0.95998 B13 1.08386 B14 1.08287 A1 120.37 A2 119.25903 A3 120.21108 A4 120.88948 A5 120.97835 A6 113.69321 A7 113.63352 A8 119.33823 A9 120.97915 A10 117.79797 A11 109.31479 A12 119.70439 A13 119.5806 D1 -0.02322 D2 0.0253 D3 0.07884 D4 -176.98112 D5 -27.92873 D6 -155.55279 D7 -179.54453 D8 179.92543 D9 179.9506 D10 179.48659 D11 -179.90917 D12 -179.5724 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.387461 3 6 0 1.196080 0.000000 2.088355 4 6 0 2.393678 -0.000491 1.386544 5 6 0 2.389818 -0.000446 0.003328 6 6 0 1.193769 -0.001643 -0.714159 7 7 0 1.196890 0.061705 -2.115775 8 1 0 0.370194 -0.328540 -2.540777 9 1 0 2.027368 -0.325681 -2.535997 10 1 0 3.330509 0.005817 -0.533293 11 1 0 3.322111 -0.000768 1.940424 12 8 0 1.257494 -0.001113 3.455024 13 1 0 0.366753 0.007498 3.812901 14 1 0 -0.941432 -0.000197 1.924539 15 1 0 -0.941702 0.007028 -0.534554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387461 0.000000 3 C 2.406623 1.386312 0.000000 4 C 2.766261 2.393678 1.388085 0.000000 5 C 2.389820 2.761712 2.402571 1.383221 0.000000 6 C 1.391083 2.417001 2.802516 2.419243 1.394748 7 N 2.431636 3.702568 4.204583 3.701676 2.432599 8 H 2.588538 3.959297 4.713692 4.430119 3.264812 9 H 3.263061 4.428296 4.709749 3.953006 2.585598 10 H 3.372940 3.844687 3.380659 2.136227 1.083005 11 H 3.847293 3.367817 2.131171 1.081097 2.149770 12 O 3.676749 2.419940 1.368049 2.359984 3.632680 13 H 3.830506 2.453024 1.913609 3.161597 4.313433 14 H 2.142462 1.083858 2.143780 3.378224 3.845553 15 H 1.082867 2.140326 3.383758 3.849082 3.374670 6 7 8 9 10 6 C 0.000000 7 N 1.403050 0.000000 8 H 2.030190 1.008139 0.000000 9 H 2.029527 1.008141 1.657183 0.000000 10 H 2.144394 2.657010 3.592388 2.412237 0.000000 11 H 3.402448 4.579653 5.376096 4.671217 2.473740 12 O 4.169670 5.571482 6.069937 6.048998 4.494898 13 H 4.601990 5.986758 6.362559 6.570933 5.260538 14 H 3.394380 4.571694 4.665536 5.368062 4.928534 15 H 2.143028 2.660230 2.420456 3.596087 4.272211 11 12 13 14 15 11 H 0.000000 12 O 2.560596 0.000000 13 H 3.498625 0.959985 0.000000 14 H 4.263572 2.679115 2.297241 0.000000 15 H 4.930079 4.555575 4.540091 2.459104 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 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 0.666473 -1.195838 -0.006872 2 6 0 -0.720917 -1.183499 -0.000278 3 6 0 -1.411140 0.018767 0.002787 4 6 0 -0.698713 1.210076 -0.000324 5 6 0 0.684398 1.193915 -0.006942 6 6 0 1.391219 -0.008467 -0.008889 7 7 0 2.792490 -0.017823 -0.078898 8 1 0 3.211975 -0.848195 0.309507 9 1 0 3.221917 0.808955 0.306302 10 1 0 1.229327 2.129795 -0.015964 11 1 0 -1.244308 2.143398 0.002379 12 8 0 -2.777188 0.092333 0.010381 13 1 0 -3.143009 -0.795192 0.003670 14 1 0 -1.266339 -2.120117 0.002681 15 1 0 1.192593 -2.142258 -0.016231 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6524536 1.4868947 1.1786978 Standard basis: CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.8236000000D+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 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 S 6 1.00 0.000000000000 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 S 1 1.00 0.000000000000 0.1293000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1787000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 P 1 1.00 0.000000000000 0.5550000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1725000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1654000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4690000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1093000000D+01 0.1000000000D+01 **** 8 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 **** 9 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 **** 10 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 12 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** There are 385 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 535 primitive gaussians, 385 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9303957400 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 338 RedAO= T EigKep= 3.98D-05 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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) = -362.809553823 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.64337 -14.74424 -10.59166 -10.57408 -10.53997 Alpha occ. eigenvalues -- -10.53749 -10.53655 -10.53439 -1.17673 -1.02396 Alpha occ. eigenvalues -- -0.93992 -0.84607 -0.81489 -0.71233 -0.68293 Alpha occ. eigenvalues -- -0.62185 -0.59099 -0.57355 -0.52529 -0.50478 Alpha occ. eigenvalues -- -0.48964 -0.48798 -0.46446 -0.44599 -0.43402 Alpha occ. eigenvalues -- -0.39744 -0.35831 -0.30908 -0.24462 Alpha virt. eigenvalues -- 0.02313 0.05564 0.06594 0.07029 0.09686 Alpha virt. eigenvalues -- 0.09778 0.13087 0.14839 0.17123 0.21115 Alpha virt. eigenvalues -- 0.22353 0.24177 0.26634 0.29471 0.31297 Alpha virt. eigenvalues -- 0.32210 0.32867 0.35740 0.35837 0.36646 Alpha virt. eigenvalues -- 0.37249 0.38848 0.39821 0.40360 0.42400 Alpha virt. eigenvalues -- 0.43117 0.43962 0.44152 0.45258 0.47452 Alpha virt. eigenvalues -- 0.48147 0.48420 0.49915 0.50809 0.51359 Alpha virt. eigenvalues -- 0.51772 0.52762 0.53146 0.53756 0.55691 Alpha virt. eigenvalues -- 0.58071 0.59667 0.60661 0.62998 0.67268 Alpha virt. eigenvalues -- 0.68181 0.68608 0.71851 0.72002 0.72172 Alpha virt. eigenvalues -- 0.74668 0.75978 0.78260 0.78930 0.79820 Alpha virt. eigenvalues -- 0.80702 0.82412 0.83996 0.85628 0.88369 Alpha virt. eigenvalues -- 0.88920 0.90249 0.91594 0.93549 0.96039 Alpha virt. eigenvalues -- 0.99560 1.00378 1.03029 1.03979 1.05116 Alpha virt. eigenvalues -- 1.07779 1.08780 1.10002 1.12383 1.13037 Alpha virt. eigenvalues -- 1.15391 1.16574 1.19164 1.22457 1.24734 Alpha virt. eigenvalues -- 1.27161 1.28186 1.28705 1.29445 1.30867 Alpha virt. eigenvalues -- 1.34705 1.35092 1.35441 1.37459 1.39606 Alpha virt. eigenvalues -- 1.40804 1.41920 1.42433 1.45970 1.47124 Alpha virt. eigenvalues -- 1.51102 1.53190 1.54046 1.55670 1.56396 Alpha virt. eigenvalues -- 1.66990 1.68414 1.68952 1.72360 1.73604 Alpha virt. eigenvalues -- 1.77451 1.79438 1.80758 1.92023 1.92673 Alpha virt. eigenvalues -- 1.96630 1.96775 2.04523 2.06145 2.09330 Alpha virt. eigenvalues -- 2.11599 2.16571 2.17733 2.19046 2.20879 Alpha virt. eigenvalues -- 2.21528 2.25013 2.25505 2.27006 2.30721 Alpha virt. eigenvalues -- 2.33359 2.35628 2.40867 2.44301 2.45895 Alpha virt. eigenvalues -- 2.48036 2.50262 2.51408 2.55212 2.56156 Alpha virt. eigenvalues -- 2.58512 2.60431 2.64230 2.66487 2.67776 Alpha virt. eigenvalues -- 2.68407 2.72673 2.73119 2.73394 2.75506 Alpha virt. eigenvalues -- 2.76531 2.77163 2.77315 2.84937 2.85340 Alpha virt. eigenvalues -- 2.86241 2.88837 2.92249 2.94115 2.95890 Alpha virt. eigenvalues -- 2.96174 2.98531 3.00235 3.01662 3.04151 Alpha virt. eigenvalues -- 3.05211 3.06561 3.07295 3.07852 3.09363 Alpha virt. eigenvalues -- 3.10185 3.10342 3.12475 3.13029 3.13518 Alpha virt. eigenvalues -- 3.14067 3.16412 3.16618 3.19747 3.20524 Alpha virt. eigenvalues -- 3.26856 3.28188 3.29252 3.30050 3.30798 Alpha virt. eigenvalues -- 3.33070 3.33314 3.35767 3.37842 3.38485 Alpha virt. eigenvalues -- 3.39416 3.40664 3.41693 3.44036 3.45005 Alpha virt. eigenvalues -- 3.48463 3.52371 3.53141 3.54789 3.57222 Alpha virt. eigenvalues -- 3.60631 3.62575 3.65148 3.67322 3.67738 Alpha virt. eigenvalues -- 3.68631 3.71805 3.73262 3.74119 3.75544 Alpha virt. eigenvalues -- 3.75599 3.76297 3.77311 3.80094 3.80149 Alpha virt. eigenvalues -- 3.84131 3.84739 3.85255 3.85650 3.86337 Alpha virt. eigenvalues -- 3.88763 3.90630 3.94687 3.95204 3.95643 Alpha virt. eigenvalues -- 3.97092 3.97774 4.02667 4.06060 4.07344 Alpha virt. eigenvalues -- 4.08568 4.09282 4.13104 4.16179 4.17233 Alpha virt. eigenvalues -- 4.18358 4.21030 4.23299 4.23448 4.26236 Alpha virt. eigenvalues -- 4.26968 4.28795 4.29916 4.30863 4.33041 Alpha virt. eigenvalues -- 4.34201 4.35263 4.37358 4.39733 4.41466 Alpha virt. eigenvalues -- 4.51569 4.53826 4.59876 4.60669 4.63069 Alpha virt. eigenvalues -- 4.65256 4.68824 4.70545 4.72020 4.74198 Alpha virt. eigenvalues -- 4.78131 4.80940 4.84497 4.87060 4.90695 Alpha virt. eigenvalues -- 4.95244 4.98136 5.00069 5.00431 5.02663 Alpha virt. eigenvalues -- 5.08430 5.12866 5.13976 5.20064 5.27827 Alpha virt. eigenvalues -- 5.34003 5.35935 5.38697 5.48305 5.53306 Alpha virt. eigenvalues -- 5.54664 5.57212 5.60111 5.68280 5.74676 Alpha virt. eigenvalues -- 5.76476 5.84257 5.85712 5.90555 5.94953 Alpha virt. eigenvalues -- 5.99180 6.08190 6.10676 6.20669 6.33098 Alpha virt. eigenvalues -- 6.44515 6.50391 6.61010 6.64738 6.68976 Alpha virt. eigenvalues -- 6.77970 6.80308 6.85283 7.05786 7.26470 Alpha virt. eigenvalues -- 7.41719 8.47269 12.05881 12.34585 12.71224 Alpha virt. eigenvalues -- 12.86643 13.42313 13.66042 15.49716 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.64337 -14.74424 -10.59166 -10.57408 -10.53997 1 1 C 1S 0.00003 -0.00001 -0.00010 0.01023 0.15964 2 2S 0.00021 -0.00003 -0.00038 -0.00130 -0.00027 3 3S 0.00009 -0.00007 -0.00013 0.00143 0.00875 4 4S 0.00288 -0.00356 0.01549 -0.01617 -0.01420 5 5PX 0.00001 0.00015 -0.00023 0.00055 -0.00080 6 5PY 0.00002 0.00006 0.00012 0.00069 -0.00010 7 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 8 6PX -0.00063 -0.00116 0.00154 -0.00320 0.00539 9 6PY -0.00003 -0.00100 -0.00141 -0.00538 0.00009 10 6PZ 0.00000 0.00003 -0.00002 0.00001 -0.00002 11 7PX -0.00051 0.00233 -0.00394 0.00402 0.00286 12 7PY 0.00122 -0.00098 0.00368 -0.00573 -0.00533 13 7PZ 0.00001 0.00033 0.00003 0.00006 0.00001 14 8D 0 0.00000 -0.00003 0.00007 0.00033 0.00007 15 8D+1 0.00000 -0.00001 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.00003 0.00000 -0.00001 -0.00001 17 8D+2 -0.00002 0.00010 0.00001 0.00025 -0.00023 18 8D-2 -0.00005 0.00010 -0.00021 -0.00012 0.00010 19 9D 0 0.00008 -0.00021 -0.00088 0.00085 0.00101 20 9D+1 0.00000 0.00002 0.00000 -0.00001 0.00008 21 9D-1 -0.00001 0.00019 -0.00004 0.00012 0.00008 22 9D+2 0.00067 -0.00263 0.00006 -0.00033 -0.00806 23 9D-2 0.00098 -0.00295 0.00472 -0.00992 -0.00227 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001 25 10F+1 -0.00002 0.00004 -0.00008 0.00034 -0.00075 26 10F-1 0.00000 0.00005 0.00001 0.00063 0.00007 27 10F+2 0.00000 0.00001 0.00001 -0.00001 -0.00001 28 10F-2 0.00000 0.00002 0.00000 0.00001 0.00001 29 10F+3 0.00002 -0.00021 -0.00028 0.00121 0.00103 30 10F-3 -0.00002 -0.00014 -0.00014 -0.00012 -0.00006 31 2 C 1S 0.00001 0.00001 0.00731 -0.00005 0.96486 32 2S 0.00013 0.00009 -0.00131 -0.00033 0.00514 33 3S 0.00002 0.00022 0.00130 -0.00002 0.04665 34 4S -0.00395 0.00309 -0.01504 0.01446 0.02210 35 5PX -0.00002 0.00002 -0.00050 0.00025 -0.00005 36 5PY 0.00000 0.00003 0.00070 0.00014 -0.00012 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 6PX -0.00015 0.00031 0.00276 -0.00148 0.00061 39 6PY 0.00006 -0.00011 -0.00556 -0.00163 0.00013 40 6PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 41 7PX -0.00051 0.00145 -0.00363 0.00408 -0.00006 42 7PY -0.00145 0.00039 -0.00555 0.00278 0.00284 43 7PZ 0.00000 -0.00013 0.00001 -0.00006 -0.00001 44 8D 0 -0.00003 0.00003 0.00033 0.00006 -0.00166 45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00006 -0.00006 0.00025 0.00002 -0.00015 48 8D-2 -0.00008 0.00009 0.00014 0.00027 0.00025 49 9D 0 0.00011 0.00029 0.00090 -0.00069 -0.00132 50 9D+1 0.00001 -0.00001 0.00000 -0.00001 0.00000 51 9D-1 0.00000 0.00000 -0.00004 0.00001 -0.00001 52 9D+2 -0.00145 0.00065 0.00059 0.00012 0.00050 53 9D-2 0.00115 -0.00198 0.00928 -0.00530 -0.00196 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 -0.00003 0.00007 -0.00032 0.00011 0.00026 56 10F-1 0.00002 -0.00001 0.00066 0.00002 0.00025 57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00001 58 10F-2 0.00000 -0.00001 0.00001 0.00000 0.00000 59 10F+3 0.00005 -0.00009 -0.00120 0.00027 0.00146 60 10F-3 -0.00003 0.00003 0.00002 -0.00013 -0.00002 61 3 C 1S 0.00010 -0.00006 0.97799 0.00042 -0.00803 62 2S 0.00083 -0.00043 0.00371 -0.00302 -0.00188 63 3S -0.00025 -0.00013 0.04675 -0.00046 0.00063 64 4S 0.00374 -0.00180 0.01896 -0.01090 -0.01331 65 5PX 0.00003 -0.00004 -0.00113 -0.00006 0.00017 66 5PY 0.00000 0.00000 -0.00003 0.00001 -0.00079 67 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 68 6PX -0.00191 0.00031 0.00551 -0.00093 -0.00030 69 6PY 0.00016 -0.00004 0.00000 -0.00010 0.00512 70 6PZ 0.00001 -0.00001 -0.00003 0.00001 0.00000 71 7PX 0.00192 -0.00176 0.00758 -0.00592 -0.00261 72 7PY -0.00076 -0.00027 0.00135 -0.00085 0.00345 73 7PZ -0.00001 0.00012 -0.00002 0.00006 0.00002 74 8D 0 -0.00012 -0.00002 -0.00158 0.00006 0.00031 75 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000 76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 77 8D+2 0.00041 -0.00002 0.00011 0.00007 0.00004 78 8D-2 -0.00008 0.00000 -0.00006 0.00001 0.00020 79 9D 0 -0.00053 -0.00002 -0.00044 0.00020 0.00130 80 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000 81 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 82 9D+2 -0.00115 0.00133 -0.00668 0.00311 0.00369 83 9D-2 0.00053 -0.00009 0.00039 -0.00027 0.00525 84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 85 10F+1 0.00013 -0.00003 -0.00015 -0.00002 0.00027 86 10F-1 0.00001 0.00000 -0.00002 0.00001 -0.00065 87 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000 88 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00001 89 10F+3 0.00000 -0.00003 -0.00138 -0.00004 0.00115 90 10F-3 -0.00010 0.00000 0.00006 0.00001 0.00009 91 4 C 1S -0.00001 0.00001 0.00650 -0.00001 -0.00209 92 2S -0.00004 0.00013 -0.00146 -0.00015 -0.00082 93 3S -0.00008 0.00022 0.00122 -0.00001 -0.00025 94 4S -0.00267 0.00390 -0.01822 0.01685 0.01116 95 5PX -0.00007 0.00002 -0.00053 0.00024 -0.00004 96 5PY 0.00000 -0.00002 -0.00070 -0.00014 -0.00032 97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 6PX 0.00063 0.00026 0.00325 -0.00156 0.00003 99 6PY 0.00021 0.00009 0.00546 0.00159 0.00367 100 6PZ 0.00000 -0.00002 -0.00001 0.00000 -0.00001 101 7PX -0.00152 0.00141 -0.00316 0.00391 0.00305 102 7PY 0.00080 -0.00061 0.00643 -0.00342 -0.00144 103 7PZ 0.00001 -0.00013 0.00001 -0.00006 -0.00001 104 8D 0 -0.00002 0.00003 0.00035 0.00005 0.00008 105 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+2 0.00003 -0.00007 0.00024 0.00000 -0.00014 108 8D-2 0.00003 -0.00009 -0.00015 -0.00027 -0.00012 109 9D 0 -0.00008 0.00026 0.00093 -0.00077 -0.00084 110 9D+1 0.00000 -0.00001 0.00000 -0.00002 -0.00004 111 9D-1 0.00000 0.00000 0.00004 -0.00001 -0.00001 112 9D+2 -0.00067 0.00065 0.00070 0.00016 0.00307 113 9D-2 -0.00083 0.00195 -0.00899 0.00528 0.00047 114 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 115 10F+1 -0.00004 0.00006 -0.00032 0.00010 -0.00001 116 10F-1 0.00001 0.00001 -0.00063 -0.00004 -0.00011 117 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000 118 10F-2 0.00000 0.00001 0.00000 0.00000 0.00000 119 10F+3 0.00010 -0.00009 -0.00121 0.00030 0.00028 120 10F-3 0.00014 -0.00003 0.00004 0.00011 -0.00025 121 5 C 1S 0.00000 -0.00001 -0.00011 0.00973 -0.00466 122 2S 0.00001 -0.00003 -0.00045 -0.00121 -0.00225 123 3S 0.00009 -0.00007 -0.00016 0.00142 -0.00060 124 4S 0.00239 -0.00399 0.01746 -0.01730 -0.00846 125 5PX -0.00003 0.00015 -0.00024 0.00054 0.00000 126 5PY 0.00000 -0.00006 -0.00010 -0.00070 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0.00000 0.00000 324 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 325 15 H 1S 0.00000 -0.00005 -0.00041 0.00000 0.00000 326 2S -0.00006 -0.00116 -0.00229 0.00000 0.00000 327 3S -0.00042 -0.00232 -0.00251 -0.00001 0.00000 328 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 329 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 330 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 331 5PX -0.00001 -0.00019 -0.00018 0.00000 0.00000 332 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 333 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 334 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 335 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 336 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 337 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000 338 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 316 317 318 319 320 316 4PZ 0.00004 317 5PX 0.00000 0.00039 318 5PY 0.00000 0.00000 0.00101 319 5PZ 0.00008 0.00000 0.00000 0.00053 320 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002 321 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 322 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 323 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 324 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 325 15 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 326 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 327 3S 0.00000 -0.00015 0.00000 0.00000 0.00000 328 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 329 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 330 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 331 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 332 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000 333 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 334 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 335 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 336 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 337 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 338 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 321 322 323 324 325 321 6D+1 0.00000 322 6D-1 0.00000 0.00000 323 6D+2 0.00000 0.00000 0.00003 324 6D-2 0.00000 0.00000 0.00000 0.00005 325 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.08191 326 2S 0.00000 0.00000 0.00001 0.00000 0.08246 327 3S 0.00000 0.00000 0.00000 0.00000 0.01560 328 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 329 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 330 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 331 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 332 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 333 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 334 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 335 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 336 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 337 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 338 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 326 327 328 329 330 326 2S 0.17268 327 3S 0.04988 0.02590 328 4PX 0.00000 0.00000 0.00017 329 4PY 0.00000 0.00000 0.00000 0.00045 330 4PZ 0.00000 0.00000 0.00000 0.00000 0.00004 331 5PX 0.00000 0.00000 0.00012 0.00000 0.00000 332 5PY 0.00000 0.00000 0.00000 0.00031 0.00000 333 5PZ 0.00000 0.00000 0.00000 0.00000 0.00008 334 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 335 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 336 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 337 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 338 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 331 332 333 334 335 331 5PX 0.00048 332 5PY 0.00000 0.00104 333 5PZ 0.00000 0.00000 0.00052 334 6D 0 0.00000 0.00000 0.00000 0.00001 335 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 336 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 337 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 338 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 336 337 338 336 6D-1 0.00000 337 6D+2 0.00000 0.00003 338 6D-2 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 C 1S 1.96352 2 2S 0.80872 3 3S 0.17502 4 4S 0.31238 5 5PX 0.31773 6 5PY 0.30919 7 5PZ 0.24085 8 6PX 0.48400 9 6PY 0.48668 10 6PZ 0.48193 11 7PX 0.11323 12 7PY 0.12289 13 7PZ 0.29740 14 8D 0 0.00215 15 8D+1 0.00234 16 8D-1 0.00118 17 8D+2 0.00572 18 8D-2 0.00643 19 9D 0 0.00308 20 9D+1 0.01796 21 9D-1 0.00909 22 9D+2 -0.00628 23 9D-2 -0.00431 24 10F 0 0.00135 25 10F+1 0.00086 26 10F-1 0.00073 27 10F+2 0.00082 28 10F-2 0.00044 29 10F+3 0.00112 30 10F-3 0.00257 31 2 C 1S 1.96341 32 2S 0.80824 33 3S 0.17456 34 4S 0.30306 35 5PX 0.31944 36 5PY 0.30843 37 5PZ 0.24118 38 6PX 0.48737 39 6PY 0.48487 40 6PZ 0.48207 41 7PX 0.13713 42 7PY 0.12938 43 7PZ 0.30733 44 8D 0 0.00218 45 8D+1 0.00238 46 8D-1 0.00127 47 8D+2 0.00551 48 8D-2 0.00660 49 9D 0 0.00205 50 9D+1 0.01774 51 9D-1 0.01018 52 9D+2 -0.00921 53 9D-2 -0.00566 54 10F 0 0.00137 55 10F+1 0.00085 56 10F-1 0.00074 57 10F+2 0.00086 58 10F-2 0.00040 59 10F+3 0.00114 60 10F-3 0.00239 61 3 C 1S 1.96314 62 2S 0.79477 63 3S 0.17895 64 4S 0.17511 65 5PX 0.25854 66 5PY 0.34096 67 5PZ 0.24069 68 6PX 0.40927 69 6PY 0.51783 70 6PZ 0.48747 71 7PX 0.02338 72 7PY 0.03912 73 7PZ 0.22429 74 8D 0 0.00268 75 8D+1 0.00630 76 8D-1 0.00258 77 8D+2 0.01007 78 8D-2 0.00973 79 9D 0 0.00285 80 9D+1 0.03706 81 9D-1 0.02068 82 9D+2 0.00597 83 9D-2 0.02809 84 10F 0 0.00257 85 10F+1 0.00137 86 10F-1 0.00108 87 10F+2 0.00222 88 10F-2 0.00091 89 10F+3 0.00147 90 10F-3 0.00483 91 4 C 1S 1.96355 92 2S 0.81203 93 3S 0.17544 94 4S 0.32548 95 5PX 0.32160 96 5PY 0.31211 97 5PZ 0.23507 98 6PX 0.48965 99 6PY 0.49068 100 6PZ 0.47388 101 7PX 0.09447 102 7PY 0.12154 103 7PZ 0.28895 104 8D 0 0.00216 105 8D+1 0.00236 106 8D-1 0.00124 107 8D+2 0.00544 108 8D-2 0.00660 109 9D 0 0.00276 110 9D+1 0.01776 111 9D-1 0.01065 112 9D+2 -0.00708 113 9D-2 -0.00515 114 10F 0 0.00132 115 10F+1 0.00083 116 10F-1 0.00074 117 10F+2 0.00084 118 10F-2 0.00047 119 10F+3 0.00118 120 10F-3 0.00245 121 5 C 1S 1.96353 122 2S 0.80952 123 3S 0.17515 124 4S 0.30472 125 5PX 0.31990 126 5PY 0.30855 127 5PZ 0.23887 128 6PX 0.48272 129 6PY 0.48717 130 6PZ 0.47833 131 7PX 0.10645 132 7PY 0.12115 133 7PZ 0.29718 134 8D 0 0.00214 135 8D+1 0.00227 136 8D-1 0.00119 137 8D+2 0.00567 138 8D-2 0.00657 139 9D 0 0.00296 140 9D+1 0.01700 141 9D-1 0.00933 142 9D+2 -0.00522 143 9D-2 -0.00566 144 10F 0 0.00133 145 10F+1 0.00084 146 10F-1 0.00073 147 10F+2 0.00080 148 10F-2 0.00042 149 10F+3 0.00111 150 10F-3 0.00262 151 6 C 1S 1.96311 152 2S 0.80204 153 3S 0.17713 154 4S 0.16821 155 5PX 0.28238 156 5PY 0.33372 157 5PZ 0.23202 158 6PX 0.45232 159 6PY 0.51282 160 6PZ 0.47328 161 7PX 0.02144 162 7PY 0.05492 163 7PZ 0.22833 164 8D 0 0.00239 165 8D+1 0.00553 166 8D-1 0.00244 167 8D+2 0.00864 168 8D-2 0.00798 169 9D 0 0.00125 170 9D+1 0.03486 171 9D-1 0.01956 172 9D+2 -0.00347 173 9D-2 0.00488 174 10F 0 0.00206 175 10F+1 0.00118 176 10F-1 0.00099 177 10F+2 0.00143 178 10F-2 0.00085 179 10F+3 0.00142 180 10F-3 0.00361 181 7 N 1S 1.96202 182 2S 0.88432 183 3S 0.20593 184 4S 0.50606 185 5PX 0.31438 186 5PY 0.32171 187 5PZ 0.41571 188 6PX 0.56018 189 6PY 0.53487 190 6PZ 0.70512 191 7PX 0.22878 192 7PY 0.21747 193 7PZ 0.53360 194 8D 0 0.00065 195 8D+1 0.00107 196 8D-1 0.00155 197 8D+2 0.00203 198 8D-2 0.00135 199 9D 0 0.00265 200 9D+1 0.00880 201 9D-1 0.00321 202 9D+2 0.00398 203 9D-2 0.00461 204 10F 0 0.00060 205 10F+1 0.00055 206 10F-1 0.00017 207 10F+2 0.00016 208 10F-2 0.00001 209 10F+3 0.00051 210 10F-3 0.00042 211 8 H 1S 0.27147 212 2S 0.41757 213 3S 0.07324 214 4PX 0.00309 215 4PY 0.00661 216 4PZ 0.00401 217 5PX 0.01246 218 5PY 0.00452 219 5PZ 0.02371 220 6D 0 0.00064 221 6D+1 0.00036 222 6D-1 0.00142 223 6D+2 0.00076 224 6D-2 0.00095 225 9 H 1S 0.27143 226 2S 0.41744 227 3S 0.07298 228 4PX 0.00316 229 4PY 0.00657 230 4PZ 0.00400 231 5PX 0.01240 232 5PY 0.00456 233 5PZ 0.02377 234 6D 0 0.00064 235 6D+1 0.00037 236 6D-1 0.00142 237 6D+2 0.00077 238 6D-2 0.00094 239 10 H 1S 0.27802 240 2S 0.49003 241 3S 0.10713 242 4PX 0.00232 243 4PY 0.00540 244 4PZ 0.00096 245 5PX 0.00416 246 5PY 0.00482 247 5PZ 0.01046 248 6D 0 0.00021 249 6D+1 0.00013 250 6D-1 0.00030 251 6D+2 0.00085 252 6D-2 0.00063 253 11 H 1S 0.27690 254 2S 0.47350 255 3S 0.10707 256 4PX 0.00241 257 4PY 0.00543 258 4PZ 0.00096 259 5PX 0.00518 260 5PY 0.00214 261 5PZ 0.00967 262 6D 0 0.00018 263 6D+1 0.00014 264 6D-1 0.00029 265 6D+2 0.00080 266 6D-2 0.00066 267 12 O 1S 1.96074 268 2S 0.97328 269 3S 0.24217 270 4S 0.57742 271 5PX 0.37046 272 5PY 0.41768 273 5PZ 0.50685 274 6PX 0.63854 275 6PY 0.68381 276 6PZ 0.79596 277 7PX 0.29608 278 7PY 0.34697 279 7PZ 0.51583 280 8D 0 0.00061 281 8D+1 0.00031 282 8D-1 0.00018 283 8D+2 0.00167 284 8D-2 0.00068 285 9D 0 0.00351 286 9D+1 0.00443 287 9D-1 0.00120 288 9D+2 0.00855 289 9D-2 0.00561 290 10F 0 0.00022 291 10F+1 0.00042 292 10F-1 0.00026 293 10F+2 0.00011 294 10F-2 0.00002 295 10F+3 0.00045 296 10F-3 0.00017 297 13 H 1S 0.25887 298 2S 0.35343 299 3S 0.05010 300 4PX 0.00429 301 4PY 0.00976 302 4PZ 0.00406 303 5PX 0.01477 304 5PY 0.01219 305 5PZ 0.03312 306 6D 0 0.00030 307 6D+1 0.00052 308 6D-1 0.00277 309 6D+2 0.00185 310 6D-2 0.00119 311 14 H 1S 0.27730 312 2S 0.49832 313 3S 0.10709 314 4PX 0.00230 315 4PY 0.00536 316 4PZ 0.00097 317 5PX 0.00467 318 5PY 0.00548 319 5PZ 0.01085 320 6D 0 0.00022 321 6D+1 0.00012 322 6D-1 0.00031 323 6D+2 0.00080 324 6D-2 0.00064 325 15 H 1S 0.27790 326 2S 0.49003 327 3S 0.10769 328 4PX 0.00223 329 4PY 0.00547 330 4PZ 0.00096 331 5PX 0.00427 332 5PY 0.00462 333 5PZ 0.01069 334 6D 0 0.00021 335 6D+1 0.00012 336 6D-1 0.00030 337 6D+2 0.00081 338 6D-2 0.00066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171998 0.302222 -0.013960 -0.037643 -0.026401 0.439030 2 C 0.302222 5.253415 0.422769 -0.031545 -0.038579 -0.036007 3 C -0.013960 0.422769 4.762648 0.493733 -0.068100 -0.037021 4 C -0.037643 -0.031545 0.493733 4.943129 0.517189 -0.068851 5 C -0.026401 -0.038579 -0.068100 0.517189 4.980072 0.458125 6 C 0.439030 -0.036007 -0.037021 -0.068851 0.458125 4.898317 7 N -0.075025 0.004647 0.000196 0.003862 -0.073914 0.347477 8 H -0.004934 0.000641 0.000106 -0.000719 0.004538 -0.046271 9 H 0.004303 -0.000632 -0.000005 0.000761 -0.004986 -0.046032 10 H 0.008085 -0.002101 0.008310 -0.038061 0.426913 -0.066547 11 H -0.004458 0.013115 -0.064212 0.420698 -0.046877 0.009964 12 O 0.014035 -0.095102 0.395566 -0.062150 0.004159 -0.001177 13 H 0.003993 -0.005415 -0.049232 0.003346 -0.000576 -0.000299 14 H -0.037300 0.425529 -0.061672 0.005726 -0.000497 0.007022 15 H 0.414857 -0.025709 0.004858 -0.000424 0.006260 -0.060412 7 8 9 10 11 12 1 C -0.075025 -0.004934 0.004303 0.008085 -0.004458 0.014035 2 C 0.004647 0.000641 -0.000632 -0.002101 0.013115 -0.095102 3 C 0.000196 0.000106 -0.000005 0.008310 -0.064212 0.395566 4 C 0.003862 -0.000719 0.000761 -0.038061 0.420698 -0.062150 5 C -0.073914 0.004538 -0.004986 0.426913 -0.046877 0.004159 6 C 0.347477 -0.046271 -0.046032 -0.066547 0.009964 -0.001177 7 N 6.450786 0.388293 0.388445 -0.006297 -0.000107 -0.000002 8 H 0.388293 0.524016 -0.047275 -0.000343 0.000023 0.000000 9 H 0.388445 -0.047275 0.523500 0.002732 -0.000032 -0.000001 10 H -0.006297 -0.000343 0.002732 0.584054 -0.010976 -0.000093 11 H -0.000107 0.000023 -0.000032 -0.010976 0.564192 0.005219 12 O -0.000002 0.000000 -0.000001 -0.000093 0.005219 7.753244 13 H -0.000002 0.000000 0.000000 0.000041 -0.000963 0.346047 14 H -0.000155 -0.000050 0.000028 0.000056 -0.000337 -0.005474 15 H -0.005741 0.002807 -0.000356 -0.000360 0.000061 -0.000081 13 14 15 1 C 0.003993 -0.037300 0.414857 2 C -0.005415 0.425529 -0.025709 3 C -0.049232 -0.061672 0.004858 4 C 0.003346 0.005726 -0.000424 5 C -0.000576 -0.000497 0.006260 6 C -0.000299 0.007022 -0.060412 7 N -0.000002 -0.000155 -0.005741 8 H 0.000000 -0.000050 0.002807 9 H 0.000000 0.000028 -0.000356 10 H 0.000041 0.000056 -0.000360 11 H -0.000963 -0.000337 0.000061 12 O 0.346047 -0.005474 -0.000081 13 H 0.446814 0.003487 -0.000005 14 H 0.003487 0.587986 -0.009939 15 H -0.000005 -0.009939 0.580155 Mulliken charges: 1 1 C -0.158802 2 C -0.187248 3 C 0.206016 4 C -0.149051 5 C -0.137328 6 C 0.202681 7 N -0.422461 8 H 0.179168 9 H 0.179551 10 H 0.094589 11 H 0.114691 12 O -0.354189 13 H 0.252763 14 H 0.085589 15 H 0.094031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064771 2 C -0.101659 3 C 0.206016 4 C -0.034360 5 C -0.042739 6 C 0.202681 7 N -0.063742 12 O -0.101425 Electronic spatial extent (au): = 965.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0886 Y= -1.2942 Z= 1.0319 Tot= 1.9811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6572 YY= -40.2499 ZZ= -51.6428 XY= 4.9082 XZ= 3.8916 YZ= -0.0323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5261 YY= 3.9334 ZZ= -7.4595 XY= 4.9082 XZ= 3.8916 YZ= -0.0323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.5387 YYY= -0.4836 ZZZ= 0.7566 XYY= -0.6572 XXY= -16.6855 XXZ= 13.1488 XZZ= -3.5815 YZZ= 0.0145 YYZ= 0.6288 XYZ= -0.0776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -771.9165 YYYY= -281.8852 ZZZZ= -56.8977 XXXY= 56.8120 XXXZ= 45.8819 YYYX= 3.1402 YYYZ= -0.0562 ZZZX= 2.8614 ZZZY= -0.0206 XXYY= -156.5016 XXZZ= -166.6892 YYZZ= -67.7309 XXYZ= -0.3530 YYXZ= 2.6718 ZZXY= 0.5100 N-N= 3.459303957400D+02 E-N=-1.537431332536D+03 KE= 3.608090849125D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.643367 29.141257 2 O -14.744239 22.069591 3 O -10.591657 15.969077 4 O -10.574081 15.967803 5 O -10.539972 15.964889 6 O -10.537491 15.970180 7 O -10.536553 15.965031 8 O -10.534391 15.970265 9 O -1.176725 2.557793 10 O -1.023961 1.753988 11 O -0.939917 1.609975 12 O -0.846065 1.561081 13 O -0.814894 1.806840 14 O -0.712325 1.446089 15 O -0.682933 1.665166 16 O -0.621853 1.452720 17 O -0.590992 1.362378 18 O -0.573547 1.576162 19 O -0.525295 1.613409 20 O -0.504779 1.425690 21 O -0.489639 1.439460 22 O -0.487983 1.270643 23 O -0.464464 1.713162 24 O -0.445990 1.779799 25 O -0.434020 1.566423 26 O -0.397438 1.529313 27 O -0.358307 1.585191 28 O -0.309080 1.097352 29 O -0.244622 1.573816 30 V 0.023129 1.220560 31 V 0.055640 1.340827 32 V 0.065943 0.729186 33 V 0.070287 0.747057 34 V 0.096855 0.563046 35 V 0.097783 0.645628 36 V 0.130868 0.561785 37 V 0.148395 0.588971 38 V 0.171225 0.685372 39 V 0.211151 1.501184 40 V 0.223532 1.217238 41 V 0.241775 0.996539 42 V 0.266336 1.041136 43 V 0.294713 0.889114 44 V 0.312971 1.041253 45 V 0.322100 0.935564 46 V 0.328670 1.283137 47 V 0.357404 1.090148 48 V 0.358365 1.821436 49 V 0.366456 1.426148 50 V 0.372488 0.985228 51 V 0.388478 1.163580 52 V 0.398215 1.356968 53 V 0.403596 1.169448 54 V 0.423996 1.134138 55 V 0.431175 1.602240 56 V 0.439624 1.595150 57 V 0.441516 1.245806 58 V 0.452585 1.397265 59 V 0.474516 1.780782 60 V 0.481470 1.362233 61 V 0.484195 1.555130 62 V 0.499149 1.270273 63 V 0.508088 1.321381 64 V 0.513588 1.357152 65 V 0.517719 1.344023 66 V 0.527621 1.358620 67 V 0.531456 1.492208 68 V 0.537560 1.309017 69 V 0.556909 1.631685 70 V 0.580713 1.318664 71 V 0.596675 1.623445 72 V 0.606612 1.729683 73 V 0.629977 1.442817 74 V 0.672681 1.284653 75 V 0.681814 1.582901 76 V 0.686077 1.483712 77 V 0.718508 1.660378 78 V 0.720022 1.615658 79 V 0.721720 1.606896 80 V 0.746677 1.888230 81 V 0.759780 1.402502 82 V 0.782596 1.385669 83 V 0.789298 1.421840 84 V 0.798196 1.570366 85 V 0.807023 1.667955 86 V 0.824121 1.759873 87 V 0.839964 2.931656 88 V 0.856280 1.375205 89 V 0.883689 1.338692 90 V 0.889200 1.790987 91 V 0.902493 1.497608 92 V 0.915936 1.369649 93 V 0.935493 1.661700 94 V 0.960393 1.551285 95 V 0.995597 1.589386 96 V 1.003781 1.530926 97 V 1.030290 1.767610 98 V 1.039789 1.596920 99 V 1.051157 1.685540 100 V 1.077790 1.766697 101 V 1.087801 1.497371 102 V 1.100016 1.626054 103 V 1.123835 1.783167 104 V 1.130367 1.539058 105 V 1.153907 1.858336 106 V 1.165738 2.165607 107 V 1.191640 1.864032 108 V 1.224566 1.969972 109 V 1.247337 1.886486 110 V 1.271606 2.004049 111 V 1.281856 2.035029 112 V 1.287050 2.122795 113 V 1.294447 2.083278 114 V 1.308675 2.382724 115 V 1.347048 2.346948 116 V 1.350923 2.371860 117 V 1.354408 2.238492 118 V 1.374589 2.275419 119 V 1.396064 2.452407 120 V 1.408040 2.304128 121 V 1.419205 1.993596 122 V 1.424333 2.515559 123 V 1.459697 2.410218 124 V 1.471242 2.704671 125 V 1.511024 2.624395 126 V 1.531896 3.059059 127 V 1.540462 2.228139 128 V 1.556696 2.930442 129 V 1.563955 2.890259 130 V 1.669899 2.837161 131 V 1.684141 2.364653 132 V 1.689523 2.796995 133 V 1.723604 2.727900 134 V 1.736038 2.878667 135 V 1.774506 3.169072 136 V 1.794382 3.024161 137 V 1.807582 3.013862 138 V 1.920235 2.805257 139 V 1.926730 2.782530 140 V 1.966295 3.353238 141 V 1.967751 3.190258 142 V 2.045233 4.244625 143 V 2.061452 3.738076 144 V 2.093300 3.949065 145 V 2.115988 3.433368 146 V 2.165707 4.600929 147 V 2.177335 3.420852 148 V 2.190460 3.892710 149 V 2.208792 3.945107 150 V 2.215282 4.233737 151 V 2.250133 4.508108 152 V 2.255050 4.818568 153 V 2.270061 3.883334 154 V 2.307206 4.202456 155 V 2.333595 3.688030 156 V 2.356283 4.192788 157 V 2.408673 3.873913 158 V 2.443010 3.947122 159 V 2.458950 4.000292 160 V 2.480356 4.022710 161 V 2.502621 3.924543 162 V 2.514080 4.022184 163 V 2.552121 3.837742 164 V 2.561560 4.654498 165 V 2.585118 4.217223 166 V 2.604310 4.246967 167 V 2.642302 4.387004 168 V 2.664871 4.189483 169 V 2.677762 4.056098 170 V 2.684069 4.130420 171 V 2.726727 3.887003 172 V 2.731190 4.054218 173 V 2.733938 4.038966 174 V 2.755058 4.329820 175 V 2.765312 3.964019 176 V 2.771632 3.796169 177 V 2.773145 4.187541 178 V 2.849368 4.299633 179 V 2.853398 4.179803 180 V 2.862408 4.080697 181 V 2.888367 4.414498 182 V 2.922489 4.057177 183 V 2.941148 4.117948 184 V 2.958899 4.223157 185 V 2.961745 4.286791 186 V 2.985312 4.488095 187 V 3.002354 4.500201 188 V 3.016621 4.476927 189 V 3.041514 4.538175 190 V 3.052108 4.655552 191 V 3.065606 4.408742 192 V 3.072952 4.818763 193 V 3.078522 4.446793 194 V 3.093632 4.102208 195 V 3.101853 4.944994 196 V 3.103417 4.795559 197 V 3.124746 4.323498 198 V 3.130286 4.469402 199 V 3.135183 4.435342 200 V 3.140669 4.405361 201 V 3.164117 4.581851 202 V 3.166182 4.447867 203 V 3.197465 4.856054 204 V 3.205241 4.755108 205 V 3.268556 4.530393 206 V 3.281880 4.335086 207 V 3.292523 5.109652 208 V 3.300502 4.560089 209 V 3.307983 4.638582 210 V 3.330705 4.808254 211 V 3.333142 4.616842 212 V 3.357673 4.620480 213 V 3.378421 4.546899 214 V 3.384845 4.596859 215 V 3.394155 4.597338 216 V 3.406641 4.659993 217 V 3.416935 4.638083 218 V 3.440363 4.968718 219 V 3.450052 5.089963 220 V 3.484630 4.681002 221 V 3.523714 5.326973 222 V 3.531406 4.887748 223 V 3.547892 4.931682 224 V 3.572224 4.757728 225 V 3.606309 5.162687 226 V 3.625752 4.902084 227 V 3.651483 4.774434 228 V 3.673218 5.123895 229 V 3.677384 5.180533 230 V 3.686313 4.746191 231 V 3.718048 5.194318 232 V 3.732616 5.286155 233 V 3.741190 5.062690 234 V 3.755443 5.087713 235 V 3.755988 5.383251 236 V 3.762969 5.287214 237 V 3.773108 4.981546 238 V 3.800941 5.005470 239 V 3.801486 5.278281 240 V 3.841312 5.057740 241 V 3.847392 4.939696 242 V 3.852547 5.763908 243 V 3.856496 5.338635 244 V 3.863371 5.083328 245 V 3.887635 5.579110 246 V 3.906295 5.459438 247 V 3.946874 5.096077 248 V 3.952040 5.121964 249 V 3.956433 5.192614 250 V 3.970920 5.325051 251 V 3.977739 5.051308 252 V 4.026667 5.726469 253 V 4.060597 5.229148 254 V 4.073441 5.528012 255 V 4.085677 6.145458 256 V 4.092822 5.286149 257 V 4.131043 6.158490 258 V 4.161794 6.038848 259 V 4.172325 5.713376 260 V 4.183581 5.655270 261 V 4.210298 6.240559 262 V 4.232992 5.923250 263 V 4.234484 5.933926 264 V 4.262360 5.888107 265 V 4.269680 5.576949 266 V 4.287954 5.690826 267 V 4.299157 5.589597 268 V 4.308627 6.111019 269 V 4.330408 5.709565 270 V 4.342009 5.681033 271 V 4.352629 5.960078 272 V 4.373584 5.761025 273 V 4.397327 5.742972 274 V 4.414658 6.267633 275 V 4.515691 6.273579 276 V 4.538257 6.252427 277 V 4.598761 6.668963 278 V 4.606694 7.349589 279 V 4.630687 7.120976 280 V 4.652556 6.199802 281 V 4.688242 5.961962 282 V 4.705446 5.995919 283 V 4.720202 6.075325 284 V 4.741977 5.934548 285 V 4.781313 6.698804 286 V 4.809402 6.916154 287 V 4.844966 6.419052 288 V 4.870600 6.943894 289 V 4.906953 7.001726 290 V 4.952435 6.738032 291 V 4.981356 6.767795 292 V 5.000687 6.611205 293 V 5.004312 6.459176 294 V 5.026629 7.060727 295 V 5.084299 6.953534 296 V 5.128656 7.178560 297 V 5.139758 7.080391 298 V 5.200643 6.927633 299 V 5.278268 6.736709 300 V 5.340027 7.199005 301 V 5.359353 7.167015 302 V 5.386973 7.765617 303 V 5.483052 7.300487 304 V 5.533058 7.130493 305 V 5.546642 7.165521 306 V 5.572116 7.588596 307 V 5.601107 7.416933 308 V 5.682803 7.282606 309 V 5.746756 7.540326 310 V 5.764757 7.591382 311 V 5.842570 7.726441 312 V 5.857118 7.768008 313 V 5.905549 7.695231 314 V 5.949527 7.748572 315 V 5.991801 7.970327 316 V 6.081900 7.930000 317 V 6.106758 7.982138 318 V 6.206686 8.062851 319 V 6.330977 9.157287 320 V 6.445147 9.275866 321 V 6.503910 9.354925 322 V 6.610096 8.623846 323 V 6.647381 8.760999 324 V 6.689763 8.765098 325 V 6.779699 9.272590 326 V 6.803080 9.906704 327 V 6.852834 9.479300 328 V 7.057856 9.769202 329 V 7.264698 10.269163 330 V 7.417194 10.429017 331 V 8.472690 19.311970 332 V 12.058809 29.839442 333 V 12.345851 32.866681 334 V 12.712244 31.238984 335 V 12.866425 31.972532 336 V 13.423126 32.754453 337 V 13.660421 34.725516 338 V 15.497158 37.699153 Total kinetic energy from orbitals= 3.608090849125D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 6. 4-Aminophenol NBO (C6H7ON) Storage needed: 344168 in NPA, 458245 in NBO ( 33553187 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.38613 2 C 1 S Val( 2S) 0.95968 -0.20129 3 C 1 S Ryd( 3S) 0.00140 1.89314 4 C 1 S Ryd( 4S) 0.00017 3.01032 5 C 1 px Val( 2p) 1.07688 -0.06670 6 C 1 px Ryd( 3p) 0.00377 1.49675 7 C 1 px Ryd( 4p) 0.00023 3.24135 8 C 1 py Val( 2p) 1.13102 -0.06581 9 C 1 py Ryd( 3p) 0.00359 1.40434 10 C 1 py Ryd( 4p) 0.00009 3.21138 11 C 1 pz Val( 2p) 1.05414 -0.11576 12 C 1 pz Ryd( 3p) 0.00132 0.70545 13 C 1 pz Ryd( 4p) 0.00015 2.14241 14 C 1 dxy Ryd( 3d) 0.00142 2.43769 15 C 1 dxy Ryd( 4d) 0.00092 3.81818 16 C 1 dxz Ryd( 3d) 0.00016 1.31513 17 C 1 dxz Ryd( 4d) 0.00023 3.10428 18 C 1 dyz Ryd( 3d) 0.00036 1.28768 19 C 1 dyz Ryd( 4d) 0.00009 3.10622 20 C 1 dx2y2 Ryd( 3d) 0.00107 2.73965 21 C 1 dx2y2 Ryd( 4d) 0.00039 3.79425 22 C 1 dz2 Ryd( 3d) 0.00057 2.55977 23 C 1 dz2 Ryd( 4d) 0.00011 3.63348 24 C 1 f(0) Ryd( 4f) 0.00027 3.33915 25 C 1 f(C1) Ryd( 4f) 0.00023 3.68373 26 C 1 f(S1) Ryd( 4f) 0.00028 3.55949 27 C 1 f(C2) Ryd( 4f) 0.00002 3.53266 28 C 1 f(S2) Ryd( 4f) 0.00002 3.49759 29 C 1 f(C3) Ryd( 4f) 0.00015 5.09292 30 C 1 f(S3) Ryd( 4f) 0.00009 4.58741 31 C 2 S Cor( 1S) 1.99916 -10.38880 32 C 2 S Val( 2S) 0.97006 -0.20905 33 C 2 S Ryd( 3S) 0.00132 1.76818 34 C 2 S Ryd( 4S) 0.00018 3.10104 35 C 2 px Val( 2p) 1.09268 -0.07460 36 C 2 px Ryd( 3p) 0.00410 1.35143 37 C 2 px Ryd( 4p) 0.00028 3.21533 38 C 2 py Val( 2p) 1.12742 -0.07019 39 C 2 py Ryd( 3p) 0.00298 1.42547 40 C 2 py Ryd( 4p) 0.00010 3.02344 41 C 2 pz Val( 2p) 1.06249 -0.12028 42 C 2 pz Ryd( 3p) 0.00118 0.67369 43 C 2 pz Ryd( 4p) 0.00011 2.09538 44 C 2 dxy Ryd( 3d) 0.00133 2.22323 45 C 2 dxy Ryd( 4d) 0.00075 3.70850 46 C 2 dxz Ryd( 3d) 0.00023 1.28059 47 C 2 dxz Ryd( 4d) 0.00022 3.03950 48 C 2 dyz Ryd( 3d) 0.00067 1.20847 49 C 2 dyz Ryd( 4d) 0.00012 3.03638 50 C 2 dx2y2 Ryd( 3d) 0.00157 2.48583 51 C 2 dx2y2 Ryd( 4d) 0.00025 3.74318 52 C 2 dz2 Ryd( 3d) 0.00059 2.28485 53 C 2 dz2 Ryd( 4d) 0.00016 3.50971 54 C 2 f(0) Ryd( 4f) 0.00033 3.30098 55 C 2 f(C1) Ryd( 4f) 0.00024 3.63143 56 C 2 f(S1) Ryd( 4f) 0.00026 3.52435 57 C 2 f(C2) Ryd( 4f) 0.00004 3.48011 58 C 2 f(S2) Ryd( 4f) 0.00002 3.44779 59 C 2 f(C3) Ryd( 4f) 0.00016 5.03033 60 C 2 f(S3) Ryd( 4f) 0.00013 4.60646 61 C 3 S Cor( 1S) 1.99885 -10.45431 62 C 3 S Val( 2S) 0.85072 -0.13672 63 C 3 S Ryd( 3S) 0.00200 1.90558 64 C 3 S Ryd( 4S) 0.00010 2.27285 65 C 3 px Val( 2p) 0.77069 -0.02977 66 C 3 px Ryd( 3p) 0.00523 1.26381 67 C 3 px Ryd( 4p) 0.00029 3.43901 68 C 3 py Val( 2p) 1.07464 -0.07079 69 C 3 py Ryd( 3p) 0.00315 1.47344 70 C 3 py Ryd( 4p) 0.00013 2.21320 71 C 3 pz Val( 2p) 0.99922 -0.11144 72 C 3 pz Ryd( 3p) 0.00157 0.72312 73 C 3 pz Ryd( 4p) 0.00028 2.01346 74 C 3 dxy Ryd( 4d) 0.00079 4.59323 75 C 3 dxy Ryd( 3d) 0.00021 4.09836 76 C 3 dxz Ryd( 4d) 0.00149 2.87843 77 C 3 dxz Ryd( 3d) 0.00027 2.28251 78 C 3 dyz Ryd( 4d) 0.00038 2.94426 79 C 3 dyz Ryd( 3d) 0.00003 2.41067 80 C 3 dx2y2 Ryd( 3d) 0.00070 4.31144 81 C 3 dx2y2 Ryd( 4d) 0.00026 4.82353 82 C 3 dz2 Ryd( 4d) 0.00022 4.76078 83 C 3 dz2 Ryd( 3d) 0.00031 3.84909 84 C 3 f(0) Ryd( 4f) 0.00036 3.34189 85 C 3 f(C1) Ryd( 4f) 0.00012 3.49173 86 C 3 f(S1) Ryd( 4f) 0.00022 3.55275 87 C 3 f(C2) Ryd( 4f) 0.00004 3.48585 88 C 3 f(S2) Ryd( 4f) 0.00003 3.40785 89 C 3 f(C3) Ryd( 4f) 0.00014 4.50999 90 C 3 f(S3) Ryd( 4f) 0.00019 4.53930 91 C 4 S Cor( 1S) 1.99917 -10.38269 92 C 4 S Val( 2S) 0.97125 -0.20244 93 C 4 S Ryd( 3S) 0.00139 1.77483 94 C 4 S Ryd( 4S) 0.00015 3.08765 95 C 4 px Val( 2p) 1.08445 -0.06224 96 C 4 px Ryd( 3p) 0.00446 1.40435 97 C 4 px Ryd( 4p) 0.00019 3.10224 98 C 4 py Val( 2p) 1.13492 -0.06631 99 C 4 py Ryd( 3p) 0.00340 1.42160 100 C 4 py Ryd( 4p) 0.00010 3.00878 101 C 4 pz Val( 2p) 1.03135 -0.11049 102 C 4 pz Ryd( 3p) 0.00143 0.69314 103 C 4 pz Ryd( 4p) 0.00012 2.08051 104 C 4 dxy Ryd( 3d) 0.00136 2.17110 105 C 4 dxy Ryd( 4d) 0.00074 3.77256 106 C 4 dxz Ryd( 3d) 0.00017 1.23828 107 C 4 dxz Ryd( 4d) 0.00022 3.10317 108 C 4 dyz Ryd( 3d) 0.00078 1.15812 109 C 4 dyz Ryd( 4d) 0.00014 3.08923 110 C 4 dx2y2 Ryd( 3d) 0.00166 2.48761 111 C 4 dx2y2 Ryd( 4d) 0.00029 3.81375 112 C 4 dz2 Ryd( 3d) 0.00055 2.25077 113 C 4 dz2 Ryd( 4d) 0.00013 3.61158 114 C 4 f(0) Ryd( 4f) 0.00031 3.30749 115 C 4 f(C1) Ryd( 4f) 0.00022 3.64967 116 C 4 f(S1) Ryd( 4f) 0.00027 3.52428 117 C 4 f(C2) Ryd( 4f) 0.00004 3.48194 118 C 4 f(S2) Ryd( 4f) 0.00002 3.46341 119 C 4 f(C3) Ryd( 4f) 0.00017 5.04514 120 C 4 f(S3) Ryd( 4f) 0.00013 4.60955 121 C 5 S Cor( 1S) 1.99917 -10.38513 122 C 5 S Val( 2S) 0.96198 -0.20073 123 C 5 S Ryd( 3S) 0.00123 1.95143 124 C 5 S Ryd( 4S) 0.00015 2.98951 125 C 5 px Val( 2p) 1.08260 -0.06503 126 C 5 px Ryd( 3p) 0.00385 1.53100 127 C 5 px Ryd( 4p) 0.00021 3.21898 128 C 5 py Val( 2p) 1.12638 -0.06315 129 C 5 py Ryd( 3p) 0.00320 1.43254 130 C 5 py Ryd( 4p) 0.00009 3.16634 131 C 5 pz Val( 2p) 1.04749 -0.11401 132 C 5 pz Ryd( 3p) 0.00117 0.72721 133 C 5 pz Ryd( 4p) 0.00014 2.12528 134 C 5 dxy Ryd( 3d) 0.00150 2.38281 135 C 5 dxy Ryd( 4d) 0.00097 3.87201 136 C 5 dxz Ryd( 3d) 0.00016 1.26805 137 C 5 dxz Ryd( 4d) 0.00022 3.15914 138 C 5 dyz Ryd( 3d) 0.00036 1.23858 139 C 5 dyz Ryd( 4d) 0.00009 3.15835 140 C 5 dx2y2 Ryd( 3d) 0.00113 2.72595 141 C 5 dx2y2 Ryd( 4d) 0.00038 3.83560 142 C 5 dz2 Ryd( 3d) 0.00055 2.48604 143 C 5 dz2 Ryd( 4d) 0.00012 3.70169 144 C 5 f(0) Ryd( 4f) 0.00026 3.33960 145 C 5 f(C1) Ryd( 4f) 0.00023 3.68257 146 C 5 f(S1) Ryd( 4f) 0.00028 3.56121 147 C 5 f(C2) Ryd( 4f) 0.00002 3.53305 148 C 5 f(S2) Ryd( 4f) 0.00002 3.49934 149 C 5 f(C3) Ryd( 4f) 0.00015 5.08870 150 C 5 f(S3) Ryd( 4f) 0.00009 4.58243 151 C 6 S Cor( 1S) 1.99909 -10.42927 152 C 6 S Val( 2S) 0.86296 -0.14788 153 C 6 S Ryd( 3S) 0.00174 1.99648 154 C 6 S Ryd( 4S) 0.00007 2.28572 155 C 6 px Val( 2p) 0.89872 -0.04065 156 C 6 px Ryd( 3p) 0.00456 1.39983 157 C 6 px Ryd( 4p) 0.00017 3.18226 158 C 6 py Val( 2p) 1.07884 -0.06952 159 C 6 py Ryd( 3p) 0.00282 1.54863 160 C 6 py Ryd( 4p) 0.00014 2.53898 161 C 6 pz Val( 2p) 0.99510 -0.10654 162 C 6 pz Ryd( 3p) 0.00166 0.70449 163 C 6 pz Ryd( 4p) 0.00017 2.14838 164 C 6 dxy Ryd( 3d) 0.00228 2.59544 165 C 6 dxy Ryd( 4d) 0.00078 4.31762 166 C 6 dxz Ryd( 3d) 0.00052 1.33878 167 C 6 dxz Ryd( 4d) 0.00081 3.19116 168 C 6 dyz Ryd( 3d) 0.00004 1.35306 169 C 6 dyz Ryd( 4d) 0.00030 3.17040 170 C 6 dx2y2 Ryd( 3d) 0.00246 2.25678 171 C 6 dx2y2 Ryd( 4d) 0.00030 3.88827 172 C 6 dz2 Ryd( 3d) 0.00020 2.28776 173 C 6 dz2 Ryd( 4d) 0.00020 4.39647 174 C 6 f(0) Ryd( 4f) 0.00020 3.42382 175 C 6 f(C1) Ryd( 4f) 0.00009 3.64274 176 C 6 f(S1) Ryd( 4f) 0.00019 3.72855 177 C 6 f(C2) Ryd( 4f) 0.00001 3.59480 178 C 6 f(S2) Ryd( 4f) 0.00001 3.56943 179 C 6 f(C3) Ryd( 4f) 0.00007 5.13439 180 C 6 f(S3) Ryd( 4f) 0.00009 4.54535 181 N 7 S Cor( 1S) 1.99955 -14.56914 182 N 7 S Val( 2S) 1.35827 -0.61465 183 N 7 S Ryd( 3S) 0.00028 1.70928 184 N 7 S Ryd( 4S) 0.00002 8.74948 185 N 7 px Val( 2p) 1.29071 -0.23009 186 N 7 px Ryd( 3p) 0.00099 0.70372 187 N 7 px Ryd( 4p) 0.00016 4.74526 188 N 7 py Val( 2p) 1.35877 -0.22477 189 N 7 py Ryd( 3p) 0.00206 0.92347 190 N 7 py Ryd( 4p) 0.00008 4.19507 191 N 7 pz Val( 2p) 1.77210 -0.29078 192 N 7 pz Ryd( 3p) 0.00491 0.64705 193 N 7 pz Ryd( 4p) 0.00006 3.48595 194 N 7 dxy Ryd( 3d) 0.00036 1.69943 195 N 7 dxy Ryd( 4d) 0.00016 5.11674 196 N 7 dxz Ryd( 3d) 0.00195 1.44972 197 N 7 dxz Ryd( 4d) 0.00004 4.75685 198 N 7 dyz Ryd( 3d) 0.00423 1.53539 199 N 7 dyz Ryd( 4d) 0.00002 5.00612 200 N 7 dx2y2 Ryd( 3d) 0.00306 1.80385 201 N 7 dx2y2 Ryd( 4d) 0.00003 5.10596 202 N 7 dz2 Ryd( 3d) 0.00353 1.50712 203 N 7 dz2 Ryd( 4d) 0.00008 4.83823 204 N 7 f(0) Ryd( 4f) 0.00027 4.55971 205 N 7 f(C1) Ryd( 4f) 0.00019 4.67398 206 N 7 f(S1) Ryd( 4f) 0.00010 4.63057 207 N 7 f(C2) Ryd( 4f) 0.00002 4.89053 208 N 7 f(S2) Ryd( 4f) 0.00003 4.93653 209 N 7 f(C3) Ryd( 4f) 0.00012 5.19694 210 N 7 f(S3) Ryd( 4f) 0.00004 5.15568 211 H 8 S Val( 1S) 0.63099 0.10674 212 H 8 S Ryd( 2S) 0.00072 0.92615 213 H 8 S Ryd( 3S) 0.00035 1.82261 214 H 8 px Ryd( 2p) 0.00021 2.34058 215 H 8 px Ryd( 3p) 0.00011 3.91894 216 H 8 py Ryd( 2p) 0.00003 3.76088 217 H 8 py Ryd( 3p) 0.00023 3.96559 218 H 8 pz Ryd( 2p) 0.00050 2.24336 219 H 8 pz Ryd( 3p) 0.00008 3.74402 220 H 8 dxy Ryd( 3d) 0.00005 4.13941 221 H 8 dxz Ryd( 3d) 0.00004 3.76512 222 H 8 dyz Ryd( 3d) 0.00007 4.07420 223 H 8 dx2y2 Ryd( 3d) 0.00005 4.12570 224 H 8 dz2 Ryd( 3d) 0.00002 3.81600 225 H 9 S Val( 1S) 0.63063 0.10714 226 H 9 S Ryd( 2S) 0.00072 0.93164 227 H 9 S Ryd( 3S) 0.00035 1.81856 228 H 9 px Ryd( 2p) 0.00021 2.35917 229 H 9 px Ryd( 3p) 0.00011 3.92280 230 H 9 py Ryd( 2p) 0.00003 3.75075 231 H 9 py Ryd( 3p) 0.00023 3.96269 232 H 9 pz Ryd( 2p) 0.00050 2.23838 233 H 9 pz Ryd( 3p) 0.00008 3.74236 234 H 9 dxy Ryd( 3d) 0.00005 4.14428 235 H 9 dxz Ryd( 3d) 0.00004 3.76964 236 H 9 dyz Ryd( 3d) 0.00007 4.06773 237 H 9 dx2y2 Ryd( 3d) 0.00005 4.12626 238 H 9 dz2 Ryd( 3d) 0.00002 3.81518 239 H 10 S Val( 1S) 0.79411 0.05213 240 H 10 S Ryd( 2S) 0.00080 1.16400 241 H 10 S Ryd( 3S) 0.00017 1.81656 242 H 10 px Ryd( 3p) 0.00012 4.20634 243 H 10 px Ryd( 2p) 0.00008 3.07129 244 H 10 py Ryd( 3p) 0.00030 4.43302 245 H 10 py Ryd( 2p) 0.00009 3.84190 246 H 10 pz Ryd( 3p) 0.00002 3.86086 247 H 10 pz Ryd( 2p) 0.00012 1.55490 248 H 10 dxy Ryd( 3d) 0.00008 4.19523 249 H 10 dxz Ryd( 3d) 0.00002 3.62758 250 H 10 dyz Ryd( 3d) 0.00005 3.89589 251 H 10 dx2y2 Ryd( 3d) 0.00007 4.18861 252 H 10 dz2 Ryd( 3d) 0.00008 4.00062 253 H 11 S Val( 1S) 0.77915 0.06352 254 H 11 S Ryd( 2S) 0.00086 0.84711 255 H 11 S Ryd( 3S) 0.00017 1.93722 256 H 11 px Ryd( 3p) 0.00012 4.00199 257 H 11 px Ryd( 2p) 0.00009 3.08348 258 H 11 py Ryd( 2p) 0.00035 4.09815 259 H 11 py Ryd( 3p) 0.00008 4.18238 260 H 11 pz Ryd( 3p) 0.00000 3.75238 261 H 11 pz Ryd( 2p) 0.00015 1.62326 262 H 11 dxy Ryd( 3d) 0.00012 4.18081 263 H 11 dxz Ryd( 3d) 0.00002 3.62117 264 H 11 dyz Ryd( 3d) 0.00005 3.89461 265 H 11 dx2y2 Ryd( 3d) 0.00006 4.19222 266 H 11 dz2 Ryd( 3d) 0.00008 3.92101 267 O 12 S Cor( 1S) 1.99980 -19.42962 268 O 12 S Val( 2S) 1.65509 -0.99141 269 O 12 S Ryd( 3S) 0.00039 1.98128 270 O 12 S Ryd( 4S) 0.00001 9.53895 271 O 12 px Val( 2p) 1.46952 -0.34287 272 O 12 px Ryd( 3p) 0.00110 0.77466 273 O 12 px Ryd( 4p) 0.00003 4.91650 274 O 12 py Val( 2p) 1.64739 -0.35667 275 O 12 py Ryd( 3p) 0.00122 1.03527 276 O 12 py Ryd( 4p) 0.00006 4.59302 277 O 12 pz Val( 2p) 1.89672 -0.39034 278 O 12 pz Ryd( 3p) 0.00235 0.80869 279 O 12 pz Ryd( 4p) 0.00000 3.90681 280 O 12 dxy Ryd( 3d) 0.00135 3.14896 281 O 12 dxy Ryd( 4d) 0.00006 6.80286 282 O 12 dxz Ryd( 3d) 0.00078 2.31954 283 O 12 dxz Ryd( 4d) 0.00004 6.42217 284 O 12 dyz Ryd( 3d) 0.00168 2.25909 285 O 12 dyz Ryd( 4d) 0.00007 6.21384 286 O 12 dx2y2 Ryd( 3d) 0.00163 3.41131 287 O 12 dx2y2 Ryd( 4d) 0.00009 6.80129 288 O 12 dz2 Ryd( 3d) 0.00099 2.70547 289 O 12 dz2 Ryd( 4d) 0.00002 6.62264 290 O 12 f(0) Ryd( 4f) 0.00020 5.51491 291 O 12 f(C1) Ryd( 4f) 0.00009 5.48397 292 O 12 f(S1) Ryd( 4f) 0.00004 5.55225 293 O 12 f(C2) Ryd( 4f) 0.00001 5.61689 294 O 12 f(S2) Ryd( 4f) 0.00003 5.47884 295 O 12 f(C3) Ryd( 4f) 0.00007 6.02662 296 O 12 f(S3) Ryd( 4f) 0.00005 6.06228 297 H 13 S Val( 1S) 0.52494 0.14316 298 H 13 S Ryd( 2S) 0.00076 0.85433 299 H 13 S Ryd( 3S) 0.00047 1.94559 300 H 13 px Ryd( 2p) 0.00086 2.17582 301 H 13 px Ryd( 3p) 0.00012 3.77887 302 H 13 py Ryd( 2p) 0.00041 3.22470 303 H 13 py Ryd( 3p) 0.00044 3.95015 304 H 13 pz Ryd( 2p) 0.00224 1.66096 305 H 13 pz Ryd( 3p) 0.00002 3.35685 306 H 13 dxy Ryd( 3d) 0.00004 4.14427 307 H 13 dxz Ryd( 3d) 0.00002 3.41241 308 H 13 dyz Ryd( 3d) 0.00001 3.87461 309 H 13 dx2y2 Ryd( 3d) 0.00003 4.19486 310 H 13 dz2 Ryd( 3d) 0.00001 3.77768 311 H 14 S Val( 1S) 0.79595 0.04021 312 H 14 S Ryd( 2S) 0.00102 0.91087 313 H 14 S Ryd( 3S) 0.00016 1.86033 314 H 14 px Ryd( 3p) 0.00013 4.08189 315 H 14 px Ryd( 2p) 0.00012 2.98184 316 H 14 py Ryd( 3p) 0.00034 4.19902 317 H 14 py Ryd( 2p) 0.00008 4.12898 318 H 14 pz Ryd( 3p) 0.00001 3.81758 319 H 14 pz Ryd( 2p) 0.00019 1.51990 320 H 14 dxy Ryd( 3d) 0.00012 4.15687 321 H 14 dxz Ryd( 3d) 0.00002 3.59647 322 H 14 dyz Ryd( 3d) 0.00005 3.87533 323 H 14 dx2y2 Ryd( 3d) 0.00005 4.17418 324 H 14 dz2 Ryd( 3d) 0.00008 3.88761 325 H 15 S Val( 1S) 0.79411 0.04978 326 H 15 S Ryd( 2S) 0.00084 1.15249 327 H 15 S Ryd( 3S) 0.00017 1.82576 328 H 15 px Ryd( 3p) 0.00012 4.18303 329 H 15 px Ryd( 2p) 0.00008 3.04466 330 H 15 py Ryd( 3p) 0.00031 4.41023 331 H 15 py Ryd( 2p) 0.00008 3.88829 332 H 15 pz Ryd( 3p) 0.00002 3.86279 333 H 15 pz Ryd( 2p) 0.00013 1.54959 334 H 15 dxy Ryd( 3d) 0.00008 4.19267 335 H 15 dxz Ryd( 3d) 0.00002 3.61647 336 H 15 dyz Ryd( 3d) 0.00005 3.90211 337 H 15 dx2y2 Ryd( 3d) 0.00007 4.18627 338 H 15 dz2 Ryd( 3d) 0.00007 3.99882 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom H 8 Population inversion found on atom H 9 Population inversion found on atom H 10 Population inversion found on atom H 11 Population inversion found on atom H 13 Population inversion found on atom H 14 Population inversion found on atom H 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23798 1.99918 4.22172 0.01709 6.23798 C 2 -0.26913 1.99916 4.25265 0.01732 6.26913 C 3 0.28736 1.99885 3.69527 0.01852 5.71264 C 4 -0.23957 1.99917 4.22196 0.01844 6.23957 C 5 -0.23418 1.99917 4.21844 0.01656 6.23418 C 6 0.14544 1.99909 3.83561 0.01986 5.85456 N 7 -0.80223 1.99955 5.77987 0.02281 7.80223 H 8 0.36656 0.00000 0.63099 0.00245 0.63344 H 9 0.36692 0.00000 0.63063 0.00245 0.63308 H 10 0.20388 0.00000 0.79411 0.00201 0.79612 H 11 0.21870 0.00000 0.77915 0.00215 0.78130 O 12 -0.68088 1.99980 6.66871 0.01237 8.68088 H 13 0.46961 0.00000 0.52494 0.00545 0.53039 H 14 0.20166 0.00000 0.79595 0.00239 0.79834 H 15 0.20384 0.00000 0.79411 0.00205 0.79616 ======================================================================= * Total * 0.00000 15.99397 41.84411 0.16191 58.00000 Natural Population -------------------------------------------------------- Core 15.99397 ( 99.9623% of 16) Valence 41.84411 ( 99.6288% of 42) Natural Minimal Basis 57.83809 ( 99.7208% of 58) Natural Rydberg Basis 0.16191 ( 0.2792% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.28)3p( 0.01) C 3 [core]2S( 0.85)2p( 2.84)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.86)2p( 2.97)3p( 0.01)3d( 0.01) N 7 [core]2S( 1.36)2p( 4.42)3p( 0.01)3d( 0.01) H 8 1S( 0.63) H 9 1S( 0.63) H 10 1S( 0.79) H 11 1S( 0.78) O 12 [core]2S( 1.66)2p( 5.01)3d( 0.01) H 13 1S( 0.52) H 14 1S( 0.80) H 15 1S( 0.79) 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 54.70677 3.29323 8 16 0 5 3 4 0.47 2(2) 1.90 54.70677 3.29323 8 16 0 5 3 4 0.47 3(1) 1.80 54.63788 3.36212 8 15 0 6 3 3 0.47 4(2) 1.80 54.63788 3.36212 8 15 0 6 3 3 0.47 5(1) 1.70 55.91667 2.08333 8 17 0 4 1 3 0.39 6(2) 1.70 55.91667 2.08333 8 17 0 4 1 3 0.39 7(1) 1.60 56.52145 1.47855 8 18 0 3 0 3 0.44 8(2) 1.60 56.47030 1.52970 8 18 0 3 0 3 0.47 9(3) 1.60 55.91667 2.08333 8 17 0 4 1 3 0.39 10(4) 1.60 56.52145 1.47855 8 18 0 3 0 3 0.44 11(5) 1.60 56.47030 1.52970 8 18 0 3 0 3 0.47 12(6) 1.60 55.91667 2.08333 8 17 0 4 1 3 0.39 13(7) 1.60 56.52145 1.47855 8 18 0 3 0 3 0.44 14(8) 1.60 56.47030 1.52970 8 18 0 3 0 3 0.47 15(9) 1.60 55.91667 2.08333 8 17 0 4 1 3 0.39 16(1) 1.50 56.52145 1.47855 8 18 0 3 0 3 0.44 17(2) 1.50 56.47030 1.52970 8 18 0 3 0 3 0.47 18(3) 1.50 55.91667 2.08333 8 17 0 4 1 3 0.39 19(4) 1.50 56.52145 1.47855 8 18 0 3 0 3 0.44 20(5) 1.50 56.47030 1.52970 8 18 0 3 0 3 0.47 21(6) 1.50 55.91667 2.08333 8 17 0 4 1 3 0.39 22(7) 1.50 56.52145 1.47855 8 18 0 3 0 3 0.44 23(8) 1.50 56.47030 1.52970 8 18 0 3 0 3 0.47 24(9) 1.50 55.91667 2.08333 8 17 0 4 1 3 0.39 25(1) 1.60 56.52145 1.47855 8 18 0 3 0 3 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 15.99398 ( 99.962% of 16) Valence Lewis 40.52747 ( 96.494% of 42) ================== ============================ Total Lewis 56.52145 ( 97.451% of 58) ----------------------------------------------------- Valence non-Lewis 1.38059 ( 2.380% of 58) Rydberg non-Lewis 0.09796 ( 0.169% of 58) ================== ============================ Total non-Lewis 1.47855 ( 2.549% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97689) BD ( 1) C 1 - C 2 ( 49.76%) 0.7054* C 1 s( 36.29%)p 1.75( 63.61%)d 0.00( 0.08%) f 0.00( 0.02%) -0.0001 0.6021 -0.0201 0.0017 -0.7967 0.0197 0.0063 -0.0152 0.0264 -0.0018 0.0068 -0.0002 -0.0004 -0.0150 0.0020 -0.0004 0.0001 0.0004 -0.0001 0.0130 0.0127 -0.0148 -0.0053 -0.0002 0.0106 0.0002 0.0000 0.0000 -0.0071 -0.0025 ( 50.24%) 0.7088* C 2 s( 36.83%)p 1.71( 63.08%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0001 0.6066 -0.0184 0.0019 0.7931 -0.0185 -0.0055 -0.0297 0.0244 -0.0019 -0.0033 0.0002 0.0002 0.0075 -0.0016 -0.0001 -0.0002 0.0000 0.0000 0.0163 0.0111 -0.0158 -0.0063 0.0001 -0.0102 0.0003 -0.0002 0.0000 0.0066 -0.0018 2. (1.97608) BD ( 1) C 1 - C 6 ( 49.45%) 0.7032* C 1 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0001 0.5984 0.0031 0.0052 0.4386 -0.0238 -0.0044 0.6691 0.0021 -0.0029 0.0024 0.0002 0.0001 0.0135 0.0115 0.0002 -0.0002 0.0002 -0.0002 -0.0173 -0.0035 -0.0159 -0.0067 0.0000 -0.0054 -0.0097 0.0001 0.0001 -0.0072 0.0028 ( 50.55%) 0.7110* C 6 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.5961 0.0090 0.0008 -0.3861 -0.0142 0.0039 -0.7034 0.0056 0.0010 0.0055 0.0004 -0.0004 0.0031 0.0163 -0.0003 0.0001 -0.0003 0.0001 0.0036 -0.0056 0.0016 -0.0092 -0.0001 0.0048 0.0089 0.0001 0.0006 0.0048 0.0013 3. (1.65637) BD ( 2) C 1 - C 6 ( 52.33%) 0.7234* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) -0.0001 -0.0015 0.0041 0.0001 0.0075 0.0027 -0.0005 -0.0071 0.0014 0.0002 0.9996 0.0094 0.0118 0.0003 0.0000 -0.0018 0.0009 0.0147 0.0071 -0.0010 0.0008 0.0011 -0.0004 -0.0155 -0.0004 -0.0002 0.0013 0.0001 -0.0002 -0.0001 ( 47.67%) 0.6905* C 6 s( 0.01%)p99.99( 99.94%)d 2.60( 0.03%) f 1.66( 0.02%) 0.0000 0.0067 0.0082 0.0020 0.0231 0.0045 0.0030 0.0008 -0.0016 -0.0006 0.9992 0.0155 0.0123 0.0000 -0.0001 -0.0090 -0.0121 0.0015 -0.0079 -0.0006 -0.0004 0.0031 0.0006 -0.0138 -0.0005 0.0001 0.0005 -0.0011 0.0003 -0.0001 4. (1.97555) BD ( 1) C 1 - H 15 ( 60.19%) 0.7758* C 1 s( 27.87%)p 2.59( 72.07%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0004 -0.5277 -0.0137 0.0071 -0.4126 -0.0129 0.0017 0.7417 0.0080 -0.0005 0.0076 -0.0013 -0.0005 0.0137 0.0098 -0.0006 0.0005 0.0007 -0.0006 0.0059 0.0059 0.0051 0.0032 -0.0002 0.0069 -0.0116 -0.0001 0.0000 0.0040 -0.0015 ( 39.81%) 0.6309* H 15 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0013 -0.0010 0.0116 -0.0014 -0.0190 0.0040 -0.0001 -0.0007 0.0081 -0.0003 0.0000 0.0051 0.0042 5. (1.98157) BD ( 1) C 2 - C 3 ( 49.96%) 0.7069* C 2 s( 35.25%)p 1.83( 64.62%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 0.5937 0.0040 0.0052 -0.4277 0.0261 0.0033 0.6801 0.0015 -0.0035 0.0017 -0.0001 -0.0001 -0.0148 -0.0097 0.0000 0.0000 0.0001 0.0000 -0.0217 -0.0024 -0.0155 -0.0067 -0.0001 0.0052 -0.0103 0.0000 0.0000 0.0082 0.0027 ( 50.04%) 0.7074* C 3 s( 37.26%)p 1.68( 62.68%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0000 0.6104 0.0100 0.0012 0.3462 0.0086 -0.0048 -0.7119 0.0090 0.0028 -0.0019 0.0000 0.0000 -0.0131 0.0062 0.0000 0.0001 0.0001 0.0000 -0.0069 0.0036 -0.0057 0.0099 0.0001 -0.0046 0.0087 0.0000 0.0001 -0.0073 0.0010 6. (1.67139) BD ( 2) C 2 - C 3 ( 52.47%) 0.7244* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.04%) f 0.00( 0.03%) 0.0000 -0.0001 0.0003 0.0001 0.0042 0.0001 0.0000 0.0002 0.0001 0.0002 0.9995 0.0143 0.0108 0.0000 0.0000 -0.0002 -0.0001 0.0185 0.0052 0.0001 -0.0001 0.0001 -0.0001 -0.0165 -0.0001 0.0000 0.0003 -0.0004 0.0000 -0.0001 ( 47.53%) 0.6894* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 -0.0003 0.0000 -0.0001 0.0049 0.0002 0.0001 -0.0005 0.0000 0.0000 0.9994 0.0204 0.0159 -0.0001 0.0000 0.0114 0.0008 -0.0096 -0.0015 0.0001 0.0000 -0.0001 0.0000 -0.0135 -0.0002 0.0000 0.0019 0.0022 -0.0001 0.0000 7. (1.97610) BD ( 1) C 2 - H 14 ( 60.10%) 0.7753* C 2 s( 27.86%)p 2.59( 72.05%)d 0.00( 0.07%) f 0.00( 0.02%) 0.0004 -0.5276 -0.0110 0.0074 0.4309 0.0162 0.0014 0.7312 0.0033 -0.0013 -0.0020 -0.0002 -0.0001 -0.0174 -0.0056 0.0000 0.0000 0.0002 0.0000 0.0163 0.0032 0.0066 0.0026 0.0001 -0.0083 -0.0108 0.0000 -0.0001 -0.0037 0.0030 ( 39.90%) 0.6316* H 14 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) -0.9996 -0.0012 -0.0010 -0.0121 0.0064 -0.0201 -0.0008 0.0001 0.0000 -0.0104 0.0000 0.0001 0.0037 0.0070 8. (1.97707) BD ( 1) C 3 - C 4 ( 50.34%) 0.7095* C 3 s( 36.66%)p 1.73( 63.28%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0001 0.6054 0.0077 0.0007 0.3747 0.0168 -0.0042 0.7015 -0.0085 -0.0013 -0.0013 0.0000 0.0000 0.0136 -0.0074 0.0000 0.0001 -0.0001 0.0000 -0.0065 0.0028 -0.0054 0.0109 0.0000 -0.0050 -0.0090 0.0000 -0.0001 -0.0067 0.0000 ( 49.66%) 0.7047* C 4 s( 34.83%)p 1.87( 65.05%)d 0.00( 0.10%) f 0.00( 0.02%) 0.0001 0.5901 0.0022 0.0046 -0.4362 0.0271 0.0026 -0.6778 -0.0026 0.0036 0.0022 -0.0002 -0.0001 0.0134 0.0105 -0.0001 0.0000 -0.0002 0.0000 -0.0222 -0.0032 -0.0138 -0.0075 -0.0001 0.0050 0.0099 0.0000 0.0000 0.0079 -0.0028 9. (1.99356) BD ( 1) C 3 - O 12 ( 33.68%) 0.5803* C 3 s( 26.02%)p 2.84( 73.88%)d 0.00( 0.09%) f 0.00( 0.01%) -0.0002 0.5092 -0.0298 -0.0049 -0.8584 0.0317 0.0158 0.0188 -0.0144 -0.0018 0.0043 -0.0002 -0.0001 -0.0018 0.0063 -0.0003 0.0001 0.0000 0.0000 0.0236 -0.0105 -0.0140 0.0012 -0.0001 0.0093 0.0016 0.0001 0.0000 -0.0034 -0.0018 ( 66.32%) 0.8144* O 12 s( 33.38%)p 1.99( 66.52%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5777 0.0025 -0.0002 0.8137 -0.0128 -0.0011 -0.0528 -0.0019 0.0042 -0.0046 0.0000 0.0000 -0.0153 -0.0003 -0.0004 -0.0001 0.0002 0.0000 0.0193 0.0063 -0.0177 -0.0024 0.0001 -0.0074 0.0012 0.0000 0.0000 0.0059 0.0046 10. (1.97786) BD ( 1) C 4 - C 5 ( 49.99%) 0.7070* C 4 s( 36.67%)p 1.72( 63.24%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0001 0.6052 -0.0185 0.0019 0.7944 -0.0204 -0.0064 0.0145 -0.0260 0.0015 -0.0041 0.0002 0.0002 -0.0084 0.0008 0.0000 -0.0002 0.0000 0.0000 0.0158 0.0118 -0.0159 -0.0062 0.0001 -0.0098 0.0001 -0.0001 0.0000 0.0068 0.0012 ( 50.01%) 0.7072* C 5 s( 36.50%)p 1.74( 63.40%)d 0.00( 0.08%) f 0.00( 0.02%) -0.0001 0.6039 -0.0177 0.0017 -0.7950 0.0183 0.0061 0.0297 -0.0259 0.0014 0.0045 -0.0002 -0.0004 0.0146 -0.0019 -0.0005 0.0001 -0.0004 0.0001 0.0142 0.0129 -0.0141 -0.0063 -0.0001 0.0107 -0.0004 0.0000 0.0000 -0.0073 0.0028 11. (1.72266) BD ( 2) C 4 - C 5 ( 49.42%) 0.7030* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.05%) f 0.00( 0.03%) 0.0000 -0.0002 0.0009 0.0000 0.0053 0.0007 -0.0001 -0.0002 0.0000 -0.0001 0.9995 0.0105 0.0086 -0.0002 0.0000 0.0097 0.0095 -0.0169 0.0005 0.0004 -0.0001 0.0002 -0.0003 -0.0166 -0.0002 0.0000 -0.0024 0.0021 0.0000 -0.0001 ( 50.58%) 0.7112* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0002 0.0021 -0.0001 0.0058 0.0020 -0.0001 0.0023 0.0004 0.0001 0.9996 0.0097 0.0100 0.0004 -0.0002 -0.0079 -0.0101 -0.0116 -0.0014 0.0000 0.0001 0.0009 -0.0001 -0.0151 -0.0002 -0.0001 -0.0012 -0.0018 0.0000 -0.0001 12. (1.97551) BD ( 1) C 4 - H 11 ( 60.91%) 0.7805* C 4 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.06%) f 0.00( 0.02%) -0.0004 0.5333 0.0122 -0.0064 -0.4192 -0.0098 0.0004 0.7339 0.0082 -0.0003 0.0025 0.0002 0.0001 -0.0143 -0.0070 0.0000 0.0000 0.0002 0.0000 -0.0177 -0.0027 -0.0044 -0.0038 -0.0001 0.0079 -0.0111 0.0000 -0.0001 0.0043 0.0033 ( 39.09%) 0.6252* H 11 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.02%) 0.9996 0.0009 0.0010 0.0118 -0.0027 -0.0207 -0.0003 -0.0001 0.0000 -0.0103 0.0000 0.0001 -0.0052 -0.0064 13. (1.97615) BD ( 1) C 5 - C 6 ( 49.35%) 0.7025* C 5 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0001 0.5968 0.0021 0.0047 0.4272 -0.0238 -0.0049 -0.6779 -0.0016 0.0033 -0.0010 0.0002 0.0001 -0.0120 -0.0121 0.0002 -0.0001 -0.0002 0.0002 -0.0181 -0.0042 -0.0155 -0.0071 0.0000 -0.0051 0.0097 0.0001 -0.0001 -0.0073 -0.0025 ( 50.65%) 0.7117* C 6 s( 35.40%)p 1.82( 64.55%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.5949 0.0093 0.0008 -0.3752 -0.0144 0.0040 0.7103 -0.0054 -0.0013 0.0041 0.0004 -0.0004 -0.0031 -0.0161 -0.0004 0.0002 0.0003 -0.0002 0.0034 -0.0062 0.0016 -0.0092 -0.0001 0.0046 -0.0089 0.0000 -0.0006 0.0046 -0.0017 14. (1.97564) BD ( 1) C 5 - H 10 ( 60.20%) 0.7759* C 5 s( 27.84%)p 2.59( 72.10%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0004 0.5274 0.0129 -0.0065 0.4278 0.0139 -0.0013 0.7333 0.0068 -0.0006 -0.0043 0.0013 0.0005 0.0133 0.0106 0.0006 -0.0005 0.0007 -0.0006 -0.0049 -0.0059 -0.0052 -0.0034 0.0001 -0.0071 -0.0114 0.0001 0.0000 -0.0040 -0.0010 ( 39.80%) 0.6309* H 10 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0012 0.0010 -0.0119 0.0021 -0.0187 0.0042 0.0002 0.0007 0.0083 0.0003 0.0000 -0.0046 -0.0041 15. (1.99068) BD ( 1) C 6 - N 7 ( 40.66%) 0.6377* C 6 s( 29.02%)p 2.44( 70.94%)d 0.00( 0.04%) f 0.00( 0.00%) -0.0001 0.5381 -0.0256 -0.0030 0.8415 -0.0244 -0.0091 -0.0061 0.0003 0.0001 -0.0228 0.0068 0.0019 0.0001 -0.0002 0.0058 -0.0026 -0.0001 0.0001 -0.0128 0.0109 -0.0009 -0.0063 0.0009 -0.0047 0.0000 -0.0010 0.0000 0.0011 0.0000 ( 59.34%) 0.7703* N 7 s( 35.97%)p 1.77( 63.78%)d 0.01( 0.23%) f 0.00( 0.02%) 0.0001 0.5997 0.0085 0.0016 -0.7979 0.0116 0.0041 0.0049 0.0000 0.0000 0.0296 0.0013 -0.0038 -0.0005 -0.0001 -0.0191 0.0005 0.0001 0.0000 0.0339 0.0042 -0.0280 -0.0024 -0.0008 0.0098 -0.0001 -0.0032 0.0000 -0.0074 0.0001 16. (1.98665) BD ( 1) N 7 - H 8 ( 68.46%) 0.8274* N 7 s( 25.11%)p 2.97( 74.63%)d 0.01( 0.24%) f 0.00( 0.01%) -0.0003 0.5011 -0.0033 -0.0015 0.3823 -0.0161 -0.0006 -0.7076 0.0159 0.0007 0.3147 -0.0017 -0.0003 -0.0065 -0.0055 0.0175 0.0006 -0.0389 -0.0004 -0.0235 -0.0008 -0.0002 -0.0020 -0.0068 -0.0012 0.0061 -0.0008 -0.0029 -0.0024 -0.0015 ( 31.54%) 0.5616* H 8 s( 99.94%)p 0.00( 0.06%)d 0.00( 0.01%) 0.9997 0.0022 0.0008 0.0039 -0.0088 -0.0023 0.0185 -0.0008 -0.0106 -0.0031 0.0024 -0.0062 -0.0031 -0.0021 17. (1.98663) BD ( 1) N 7 - H 9 ( 68.48%) 0.8275* N 7 s( 25.11%)p 2.97( 74.63%)d 0.01( 0.24%) f 0.00( 0.01%) -0.0003 0.5011 -0.0032 -0.0015 0.3909 -0.0163 -0.0006 0.7039 -0.0158 -0.0007 0.3122 -0.0016 -0.0003 0.0071 0.0056 0.0180 0.0006 0.0386 0.0004 -0.0234 -0.0006 -0.0004 -0.0020 -0.0068 -0.0013 -0.0061 -0.0007 0.0029 -0.0024 0.0016 ( 31.52%) 0.5614* H 9 s( 99.94%)p 0.00( 0.06%)d 0.00( 0.01%) 0.9997 0.0022 0.0008 0.0040 -0.0090 0.0022 -0.0184 -0.0008 -0.0105 0.0032 0.0025 0.0062 -0.0030 -0.0022 18. (1.98770) BD ( 1) O 12 - H 13 ( 73.80%) 0.8591* O 12 s( 21.50%)p 3.65( 78.39%)d 0.00( 0.11%) f 0.00( 0.00%) 0.0002 -0.4635 0.0103 0.0010 0.3802 -0.0230 0.0020 0.7991 -0.0138 -0.0029 0.0059 -0.0001 0.0000 -0.0051 -0.0051 0.0000 -0.0001 -0.0005 -0.0001 0.0266 0.0050 0.0167 0.0014 -0.0001 -0.0019 -0.0047 0.0000 0.0000 -0.0028 0.0031 ( 26.20%) 0.5119* H 13 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) -0.9994 0.0027 -0.0015 -0.0107 -0.0127 -0.0108 -0.0280 -0.0001 -0.0002 -0.0028 0.0000 0.0001 -0.0056 0.0000 19. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99916) CR ( 1) C 2 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 21. (1.99886) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99917) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99918) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99909) CR ( 1) C 6 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99955) CR ( 1) N 7 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99980) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.88402) LP ( 1) N 7 s( 13.66%)p 6.31( 86.16%)d 0.01( 0.17%) f 0.00( 0.01%) 0.0003 0.3696 -0.0028 0.0015 0.2452 0.0022 -0.0001 -0.0031 -0.0001 0.0000 -0.8945 -0.0366 -0.0040 0.0001 0.0000 0.0171 -0.0003 -0.0003 0.0000 -0.0037 -0.0003 -0.0367 0.0052 0.0088 -0.0055 0.0001 -0.0009 0.0000 -0.0038 0.0001 28. (1.97933) LP ( 1) O 12 s( 45.11%)p 1.22( 54.84%)d 0.00( 0.05%) f 0.00( 0.00%) -0.0001 0.6716 0.0035 0.0007 -0.4376 -0.0048 -0.0007 0.5973 0.0030 0.0024 0.0046 0.0000 0.0000 0.0207 -0.0017 0.0002 0.0000 -0.0002 0.0000 0.0057 -0.0010 0.0086 -0.0001 0.0000 0.0022 -0.0021 0.0000 0.0000 -0.0007 -0.0018 29. (1.90007) LP ( 2) O 12 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.13%) f 0.00( 0.01%) 0.0000 0.0023 0.0001 0.0000 0.0035 0.0001 0.0000 -0.0078 -0.0002 0.0000 0.9991 0.0187 0.0003 -0.0002 0.0000 0.0193 -0.0028 -0.0294 0.0059 -0.0001 0.0000 -0.0006 0.0001 -0.0101 -0.0001 0.0002 0.0015 0.0039 0.0001 0.0000 30. (0.00485) RY*( 1) C 1 s( 0.01%)p99.99( 79.91%)d99.99( 19.98%) f 8.43( 0.10%) 0.0000 0.0089 0.0011 -0.0060 -0.0086 0.5949 -0.0581 0.0202 -0.6634 -0.0138 -0.0010 0.0304 0.0109 0.2608 -0.3452 -0.0028 0.0000 0.0037 -0.0032 -0.0024 -0.1111 -0.0054 -0.0152 -0.0011 -0.0097 0.0032 0.0011 -0.0007 -0.0134 -0.0264 31. (0.00196) RY*( 2) C 1 s( 0.17%)p99.99( 94.19%)d31.32( 5.42%) f 1.22( 0.21%) 0.0000 -0.0115 0.0374 0.0141 0.0240 0.7327 -0.1890 0.0129 0.6042 -0.0526 -0.0036 -0.0265 0.0072 -0.0270 0.1058 0.0068 0.0257 0.0235 0.0035 -0.1840 0.0218 0.0726 -0.0377 0.0039 0.0081 0.0350 0.0070 -0.0056 -0.0020 0.0269 32. (0.00128) RY*( 3) C 1 s( 13.34%)p 5.00( 66.71%)d 1.38( 18.35%) f 0.12( 1.59%) 0.0000 0.0009 0.3624 0.0457 -0.0031 0.0206 0.0136 0.0043 0.1018 0.0501 -0.0081 0.8046 0.0785 0.0779 0.0117 0.1125 0.0166 -0.1732 0.0569 0.3212 -0.1645 -0.0281 -0.0123 -0.0496 0.0077 0.0252 0.0260 0.0606 -0.0345 0.0850 33. (0.00121) RY*( 4) C 1 s( 48.59%)p 0.51( 25.01%)d 0.50( 24.53%) f 0.04( 1.87%) 0.0000 0.0035 0.6824 0.1419 -0.0133 -0.0468 0.0194 -0.0004 0.1130 0.0387 0.0010 -0.4816 -0.0335 0.2766 -0.0672 -0.0735 0.0408 0.1433 -0.0272 0.2961 -0.2114 -0.0414 -0.0435 0.0290 0.0140 0.0254 -0.0124 -0.0469 -0.1026 0.0643 34. (0.00057) RY*( 5) C 1 s( 0.49%)p26.93( 13.13%)d99.99( 83.65%) f 5.61( 2.73%) 0.0000 0.0020 -0.0033 0.0697 -0.0127 -0.2173 0.0246 -0.0172 0.2331 -0.1565 0.0006 0.0632 0.0131 0.6265 -0.4029 0.1665 0.0027 -0.1824 0.1335 -0.3829 0.2201 0.0827 -0.0320 -0.0007 -0.1024 -0.0332 0.0522 0.0082 -0.0527 -0.1008 35. (0.00037) RY*( 6) C 1 s( 0.03%)p87.05( 2.86%)d99.99( 94.51%) f78.92( 2.60%) 0.0000 -0.0007 -0.0092 0.0156 0.0016 0.0235 0.0073 0.0001 0.0505 -0.0275 0.0108 -0.0484 -0.1492 0.0465 -0.0165 -0.2388 -0.7962 -0.4089 -0.2807 0.0475 -0.0505 -0.0239 0.0176 0.0116 0.0023 0.0251 -0.1006 0.1208 -0.0128 0.0180 36. (0.00028) RY*( 7) C 1 s( 15.71%)p 0.41( 6.44%)d 4.60( 72.23%) f 0.36( 5.62%) 0.0000 -0.0033 0.3928 0.0525 -0.0165 0.0366 0.0677 0.0046 -0.1971 0.0151 0.0048 -0.1345 0.0309 -0.3202 0.2006 0.3670 -0.0621 -0.4373 0.2778 -0.4077 -0.0521 -0.0604 -0.0088 0.0310 0.0346 -0.0527 0.1642 0.0049 -0.0311 -0.1528 37. (0.00017) RY*( 8) C 1 s( 12.41%)p 1.14( 14.12%)d 5.50( 68.20%) f 0.42( 5.27%) 0.0000 0.0016 0.3522 -0.0093 -0.0225 -0.0993 -0.0753 -0.0012 -0.1327 -0.2140 -0.0053 0.2357 -0.0787 -0.0900 0.0839 -0.5080 0.1043 0.2086 -0.2332 -0.5064 -0.0116 0.1761 -0.1118 -0.0213 0.0280 0.0528 -0.1759 0.0558 -0.0131 -0.1202 38. (0.00013) RY*( 9) C 1 s( 2.13%)p23.45( 49.96%)d17.52( 37.31%) f 4.98( 10.60%) 0.0000 -0.0085 -0.0531 0.1357 -0.0059 -0.0818 -0.5564 -0.0137 -0.0962 -0.4142 0.0024 -0.0120 -0.0456 0.1472 0.2281 -0.0286 0.0811 -0.1020 0.0740 -0.0154 0.0196 -0.4884 0.1922 -0.0031 0.1508 0.0666 -0.0067 0.0132 -0.0508 0.2758 39. (0.00011) RY*(10) C 1 s( 1.17%)p14.35( 16.76%)d49.73( 58.10%) f20.51( 23.97%) 0.0000 -0.0133 -0.0161 0.1061 0.0045 0.0894 0.3743 -0.0077 0.1154 0.0159 -0.0020 0.0756 -0.0108 0.0063 -0.0504 -0.1054 0.0189 0.1402 -0.0811 -0.1252 -0.1483 -0.6605 0.2586 -0.0146 -0.1454 -0.3563 -0.0764 -0.0104 0.0208 -0.2915 40. (0.00007) RY*(11) C 1 s( 49.74%)p 0.30( 14.68%)d 0.49( 24.62%) f 0.22( 10.95%) 41. (0.00004) RY*(12) C 1 s( 10.69%)p 2.60( 27.84%)d 3.68( 39.37%) f 2.07( 22.10%) 42. (0.00002) RY*(13) C 1 s( 4.48%)p 2.51( 11.24%)d15.17( 67.90%) f 3.66( 16.39%) 43. (0.00002) RY*(14) C 1 s( 3.45%)p 3.89( 13.41%)d 4.83( 16.66%) f19.28( 66.48%) 44. (0.00001) RY*(15) C 1 s( 5.46%)p 7.68( 41.97%)d 9.23( 50.40%) f 0.40( 2.16%) 45. (0.00001) RY*(16) C 1 s( 6.43%)p 1.72( 11.07%)d11.32( 72.75%) f 1.52( 9.75%) 46. (0.00000) RY*(17) C 1 s( 0.72%)p99.99( 88.43%)d11.79( 8.44%) f 3.37( 2.41%) 47. (0.00000) RY*(18) C 1 s( 3.17%)p 0.21( 0.66%)d29.38( 93.06%) f 0.98( 3.11%) 48. (0.00000) RY*(19) C 1 s( 0.13%)p11.12( 1.46%)d37.25( 4.89%) f99.99( 93.52%) 49. (0.00000) RY*(20) C 1 s( 2.39%)p 4.20( 10.03%)d 3.67( 8.76%) f33.03( 78.82%) 50. (0.00000) RY*(21) C 1 s( 0.06%)p99.99( 8.50%)d99.99( 10.95%) f99.99( 80.50%) 51. (0.00000) RY*(22) C 1 s( 0.01%)p13.67( 0.17%)d99.99( 7.92%) f99.99( 91.90%) 52. (0.00000) RY*(23) C 1 s( 0.12%)p 2.39( 0.29%)d97.07( 11.65%) f99.99( 87.94%) 53. (0.00000) RY*(24) C 1 s( 19.03%)p 0.03( 0.62%)d 0.06( 1.21%) f 4.16( 79.15%) 54. (0.00000) RY*(25) C 1 s( 0.11%)p 7.91( 0.84%)d99.99( 98.86%) f 1.75( 0.19%) 55. (0.00457) RY*( 1) C 2 s( 0.11%)p99.99( 79.92%)d99.99( 19.13%) f 7.43( 0.83%) 0.0000 -0.0066 0.0304 0.0122 -0.0019 0.6911 -0.0334 -0.0202 0.5656 -0.0004 0.0001 -0.0096 -0.0037 0.2525 -0.3443 -0.0014 0.0041 -0.0009 0.0000 0.0613 0.0709 0.0053 0.0114 0.0000 -0.0290 0.0019 0.0000 0.0007 -0.0010 0.0864 56. (0.00184) RY*( 2) C 2 s( 2.76%)p34.06( 94.14%)d 0.78( 2.16%) f 0.34( 0.94%) 0.0000 -0.0109 0.1632 -0.0299 -0.0202 -0.6182 0.2017 0.0159 0.7134 -0.0944 -0.0001 0.0054 0.0005 -0.0209 -0.0720 0.0005 -0.0045 0.0009 0.0022 -0.0407 0.0168 0.1037 -0.0571 0.0001 -0.0091 0.0336 0.0007 0.0007 0.0132 0.0894 57. (0.00119) RY*( 3) C 2 s( 41.02%)p 0.71( 29.05%)d 0.68( 28.00%) f 0.05( 1.93%) 0.0000 0.0058 0.6312 0.1083 0.0135 0.1426 -0.0085 -0.0071 -0.0019 0.0119 0.0041 -0.5170 -0.0498 -0.2831 0.1589 0.1849 -0.0100 0.2368 -0.1250 0.1874 -0.1639 0.0132 -0.0806 0.0066 -0.0020 0.0006 -0.0545 0.0484 0.1076 0.0482 58. (0.00115) RY*( 4) C 2 s( 24.77%)p 1.71( 42.30%)d 1.26( 31.13%) f 0.07( 1.80%) 0.0000 0.0042 0.4880 0.0973 0.0102 0.1203 -0.0101 -0.0058 0.0041 0.0166 -0.0048 0.6368 0.0495 -0.2270 0.1195 -0.2504 0.0470 -0.3334 0.1622 0.1503 -0.1311 0.0021 -0.0579 -0.0064 -0.0010 0.0017 0.0731 -0.0632 0.0871 0.0323 59. (0.00058) RY*( 5) C 2 s( 0.88%)p22.60( 19.83%)d86.04( 75.50%) f 4.33( 3.80%) 0.0000 -0.0038 0.0053 0.0934 0.0253 0.2457 0.3204 -0.0168 0.0467 -0.1761 -0.0014 0.0334 0.0060 -0.2982 0.1891 0.0195 -0.0399 0.0384 -0.0075 -0.7072 0.2112 0.2084 -0.1964 -0.0081 0.0229 -0.0553 -0.0078 -0.0028 0.0221 -0.1837 60. (0.00049) RY*( 6) C 2 s( 0.07%)p99.99( 14.06%)d99.99( 83.98%) f27.71( 1.89%) 0.0000 0.0001 0.0196 0.0172 -0.0014 -0.0020 -0.0172 0.0002 0.0002 0.0113 -0.0200 0.3705 0.0503 0.0065 -0.0064 -0.0244 -0.6174 0.6717 -0.0464 0.0539 -0.0239 -0.0252 0.0218 -0.1196 -0.0031 0.0039 -0.0661 0.0023 0.0070 0.0119 61. (0.00032) RY*( 7) C 2 s( 3.54%)p 6.17( 21.86%)d16.94( 60.03%) f 4.11( 14.57%) 0.0000 -0.0012 0.1878 -0.0127 0.0101 -0.0343 0.2269 0.0044 -0.1692 -0.0792 -0.0034 0.3168 -0.1747 0.2669 -0.1579 0.5025 0.2715 0.0279 -0.3892 -0.1189 -0.0791 -0.0722 -0.0012 -0.1444 -0.0671 -0.0060 -0.2559 -0.1767 -0.0118 0.1531 62. (0.00030) RY*( 8) C 2 s( 8.86%)p 3.25( 28.76%)d 5.75( 50.94%) f 1.29( 11.44%) 0.0000 -0.0022 0.2974 -0.0123 0.0178 -0.0537 0.3890 0.0059 -0.2768 -0.1045 0.0020 -0.1841 0.1079 0.4096 -0.2748 -0.3050 -0.1650 -0.0187 0.2417 -0.2332 -0.1384 -0.1161 0.0058 0.0948 -0.1115 -0.0221 0.1598 0.1134 -0.0137 0.2322 63. (0.00010) RY*( 9) C 2 s( 25.12%)p 1.21( 30.34%)d 1.39( 34.81%) f 0.39( 9.72%) 64. (0.00008) RY*(10) C 2 s( 29.59%)p 0.45( 13.23%)d 1.67( 49.27%) f 0.27( 7.91%) 65. (0.00005) RY*(11) C 2 s( 1.34%)p25.40( 34.15%)d42.93( 57.71%) f 5.06( 6.80%) 66. (0.00002) RY*(12) C 2 s( 1.77%)p 4.51( 7.99%)d12.59( 22.30%) f38.35( 67.93%) 67. (0.00000) RY*(13) C 2 s( 0.19%)p99.99( 88.44%)d26.51( 5.13%) f32.23( 6.24%) 68. (0.00001) RY*(14) C 2 s( 0.01%)p 1.00( 0.62%)d99.99( 99.32%) f 0.09( 0.06%) 69. (0.00001) RY*(15) C 2 s( 2.37%)p10.79( 25.57%)d26.35( 62.45%) f 4.05( 9.61%) 70. (0.00001) RY*(16) C 2 s( 5.11%)p 1.82( 9.33%)d16.18( 82.75%) f 0.55( 2.81%) 71. (0.00001) RY*(17) C 2 s( 0.61%)p55.12( 33.67%)d99.99( 65.50%) f 0.36( 0.22%) 72. (0.00000) RY*(18) C 2 s( 42.09%)p 0.35( 14.72%)d 1.02( 42.82%) f 0.01( 0.38%) 73. (0.00000) RY*(19) C 2 s( 0.03%)p67.36( 2.17%)d87.15( 2.81%) f99.99( 94.99%) 74. (0.00000) RY*(20) C 2 s( 2.21%)p 0.96( 2.12%)d 1.90( 4.21%) f41.36( 91.46%) 75. (0.00000) RY*(21) C 2 s( 0.54%)p 2.85( 1.53%)d 9.33( 5.00%) f99.99( 92.94%) 76. (0.00000) RY*(22) C 2 s( 0.04%)p31.87( 1.20%)d99.99( 11.43%) f99.99( 87.33%) 77. (0.00000) RY*(23) C 2 s( 0.00%)p 1.00( 2.39%)d 0.93( 2.22%) f39.83( 95.38%) 78. (0.00000) RY*(24) C 2 s( 6.79%)p 0.03( 0.18%)d 1.72( 11.66%) f11.99( 81.38%) 79. (0.00001) RY*(25) C 2 s( 0.24%)p11.57( 2.74%)d99.99( 89.45%) f31.98( 7.57%) 80. (0.00536) RY*( 1) C 3 s( 1.23%)p78.50( 96.75%)d 1.38( 1.70%) f 0.26( 0.32%) 0.0000 0.0289 0.0845 -0.0659 -0.0187 -0.7902 0.0972 0.0124 0.5758 -0.0381 0.0001 0.0085 -0.0001 -0.0458 -0.0251 -0.0006 -0.0005 0.0013 0.0005 0.0928 -0.0577 -0.0315 -0.0363 -0.0002 -0.0043 -0.0277 -0.0001 -0.0009 0.0171 0.0458 81. (0.00265) RY*( 2) C 3 s( 36.14%)p 1.47( 53.14%)d 0.29( 10.52%) f 0.01( 0.21%) 0.0000 -0.0050 0.6006 -0.0259 -0.0291 0.4322 -0.1097 0.0062 0.5713 -0.0725 0.0002 -0.0084 0.0002 -0.0304 -0.0183 0.0022 -0.0010 0.0018 -0.0001 -0.2639 0.1808 0.0399 -0.0003 0.0001 0.0087 -0.0197 0.0011 -0.0006 -0.0157 0.0371 82. (0.00213) RY*( 3) C 3 s( 0.00%)p 1.00( 12.37%)d 6.55( 81.06%) f 0.53( 6.57%) 0.0000 0.0001 0.0047 -0.0013 -0.0001 -0.0064 -0.0006 -0.0001 -0.0043 0.0025 0.0151 -0.3336 -0.1099 0.0023 -0.0017 -0.8255 -0.3375 0.0409 -0.1162 -0.0052 -0.0031 0.0076 0.0036 -0.2259 -0.0032 -0.0003 0.1108 0.0484 0.0017 -0.0005 83. (0.00102) RY*( 4) C 3 s( 37.76%)p 1.06( 40.02%)d 0.42( 15.71%) f 0.17( 6.51%) 0.0000 0.0084 0.6132 -0.0392 -0.0236 -0.3043 0.0053 0.0023 -0.5226 0.1732 0.0012 -0.0622 -0.0048 -0.3568 -0.0503 0.0268 0.0146 -0.0128 0.0012 -0.1351 0.0793 -0.0020 0.0400 0.0080 -0.0102 -0.1145 0.0078 0.0004 -0.0351 0.2247 84. (0.00095) RY*( 5) C 3 s( 0.21%)p99.99( 84.51%)d63.68( 13.13%) f10.44( 2.15%) 0.0000 0.0004 0.0454 -0.0001 -0.0019 -0.0107 -0.0043 0.0002 -0.0358 0.0136 -0.0167 0.9138 0.0901 -0.0295 -0.0033 -0.2870 -0.1891 0.1088 -0.0110 -0.0048 0.0167 0.0004 -0.0002 -0.0929 -0.0048 -0.0097 -0.1102 -0.0124 -0.0110 0.0194 85. (0.00056) RY*( 6) C 3 s( 9.12%)p 0.79( 7.25%)d 7.44( 67.87%) f 1.73( 15.76%) 0.0000 0.0115 0.2590 -0.1550 -0.0145 -0.1753 0.0506 -0.0149 -0.1873 0.0594 -0.0002 0.0114 -0.0007 0.7426 -0.2128 0.0035 -0.0016 -0.0157 0.0010 -0.2146 0.0470 0.0890 -0.1595 0.0001 0.0425 0.1317 -0.0011 0.0039 0.1275 -0.3495 86. (0.00048) RY*( 7) C 3 s( 0.00%)p 1.00( 0.86%)d99.99( 93.85%) f 6.18( 5.29%) 0.0000 0.0002 0.0059 -0.0013 -0.0002 -0.0046 0.0023 -0.0002 -0.0063 0.0097 0.0117 -0.0906 -0.0076 0.0152 0.0024 0.0379 0.0493 0.9640 0.0707 -0.0041 -0.0012 0.0015 -0.0008 0.0215 0.0012 0.0023 0.0111 -0.2287 0.0028 0.0002 87. (0.00019) RY*( 8) C 3 s( 15.64%)p 0.06( 0.95%)d 4.27( 66.85%) f 1.06( 16.56%) 0.0000 -0.0049 0.1243 0.3754 -0.0061 -0.0317 0.0672 -0.0017 0.0092 -0.0615 -0.0001 0.0078 0.0032 0.0878 -0.0268 0.0021 0.0031 -0.0010 0.0003 -0.1150 -0.5206 0.2649 0.5528 -0.0026 0.2293 0.0250 -0.0011 0.0007 -0.3124 -0.1217 88. (0.00012) RY*( 9) C 3 s( 12.37%)p 0.47( 5.87%)d 6.47( 80.04%) f 0.14( 1.71%) 0.0000 -0.0073 0.3516 -0.0066 0.0215 0.1739 0.1667 -0.0013 -0.0091 0.0135 -0.0002 0.0004 -0.0001 0.0767 0.1015 -0.0059 0.0018 -0.0015 -0.0005 0.5736 -0.5092 -0.3226 -0.3031 -0.0022 0.1067 0.0251 -0.0001 -0.0002 0.0710 -0.0087 89. (0.00012) RY*(10) C 3 s( 0.52%)p39.63( 20.53%)d81.54( 42.23%) f70.93( 36.73%) 0.0000 -0.0026 0.0540 -0.0475 0.0014 0.0001 -0.0360 -0.0022 -0.0632 -0.4471 0.0000 -0.0039 0.0049 -0.3314 -0.5090 -0.0019 0.0006 0.0113 0.0047 0.1792 0.0962 -0.1048 0.0301 0.0005 -0.0569 -0.0878 0.0005 -0.0002 -0.0872 -0.5906 90. (0.00006) RY*(11) C 3 s( 1.10%)p42.39( 46.77%)d43.95( 48.49%) f 3.30( 3.64%) 91. (0.00003) RY*(12) C 3 s( 22.39%)p 0.73( 16.40%)d 2.50( 55.95%) f 0.23( 5.26%) 92. (0.00002) RY*(13) C 3 s( 19.50%)p 3.59( 69.95%)d 0.50( 9.66%) f 0.05( 0.90%) 93. (0.00001) RY*(14) C 3 s( 12.62%)p 0.06( 0.79%)d 5.32( 67.18%) f 1.54( 19.41%) 94. (0.00002) RY*(15) C 3 s( 0.15%)p99.99( 28.34%)d99.99( 26.61%) f99.99( 44.90%) 95. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.45%)d99.99( 99.53%) f 0.04( 0.02%) 96. (0.00001) RY*(17) C 3 s( 0.06%)p99.99( 99.23%)d10.61( 0.69%) f 0.27( 0.02%) 97. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 0.09%)d99.99( 99.87%) f 0.44( 0.04%) 98. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 0.04%)d99.99( 6.07%) f99.99( 93.89%) 99. (0.00000) RY*(20) C 3 s( 0.21%)p 0.98( 0.21%)d81.99( 17.44%) f99.99( 82.14%) 100. (0.00001) RY*(21) C 3 s( 0.06%)p 1.41( 0.09%)d99.99( 6.87%) f99.99( 92.98%) 101. (0.00000) RY*(22) C 3 s( 0.00%)p 1.00( 2.04%)d 0.21( 0.43%) f47.75( 97.53%) 102. (0.00000) RY*(23) C 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 5.48%) f17.24( 94.51%) 103. (0.00000) RY*(24) C 3 s( 12.07%)p 0.09( 1.05%)d 1.22( 14.71%) f 5.98( 72.17%) 104. (0.00000) RY*(25) C 3 s( 18.87%)p 0.66( 12.51%)d 3.60( 67.89%) f 0.04( 0.73%) 105. (0.00488) RY*( 1) C 4 s( 0.03%)p99.99( 84.79%)d99.99( 14.33%) f28.15( 0.85%) 0.0000 -0.0072 0.0146 0.0061 0.0003 0.7113 -0.0479 0.0218 -0.5820 -0.0193 -0.0004 -0.0118 -0.0036 -0.2165 0.2911 -0.0009 0.0041 0.0011 0.0001 0.0384 0.0929 0.0396 -0.0070 0.0002 -0.0150 -0.0027 0.0002 -0.0007 -0.0151 -0.0895 106. (0.00218) RY*( 2) C 4 s( 1.56%)p59.69( 93.33%)d 2.70( 4.22%) f 0.57( 0.89%) 0.0000 -0.0101 0.1197 -0.0347 -0.0276 -0.6589 0.1727 -0.0132 -0.6805 0.0713 0.0004 0.0115 0.0007 -0.1153 0.1618 -0.0020 -0.0038 0.0001 -0.0026 -0.0311 0.0084 0.0386 -0.0118 -0.0003 -0.0214 -0.0320 0.0006 -0.0005 0.0113 -0.0854 107. (0.00130) RY*( 3) C 4 s( 31.53%)p 1.54( 48.56%)d 0.57( 18.00%) f 0.06( 1.92%) 0.0000 0.0021 0.5531 0.0971 0.0119 0.0754 -0.0067 0.0052 -0.0851 0.0268 0.0053 -0.6828 -0.0740 0.3428 -0.1461 0.1384 0.0422 -0.0671 0.0328 0.0771 -0.0747 -0.0256 -0.0493 0.0518 0.0045 0.0071 -0.0092 -0.0665 0.1039 -0.0331 108. (0.00125) RY*( 4) C 4 s( 30.81%)p 1.55( 47.68%)d 0.63( 19.52%) f 0.06( 1.98%) 0.0000 0.0015 0.5431 0.1149 0.0122 0.1005 -0.0085 0.0061 -0.0931 0.0246 -0.0062 0.6730 0.0647 0.3633 -0.1484 -0.1461 -0.0253 0.0786 -0.0313 0.0646 -0.0680 -0.0346 -0.0451 -0.0526 0.0067 0.0074 0.0094 0.0690 0.1071 -0.0253 109. (0.00076) RY*( 5) C 4 s( 7.52%)p 1.10( 8.26%)d10.73( 80.65%) f 0.48( 3.57%) 0.0000 0.0089 0.2729 -0.0250 -0.0120 -0.0855 -0.1101 -0.0135 0.2032 -0.1458 0.0000 0.0136 -0.0105 -0.4580 0.2172 -0.0205 0.0284 0.0353 -0.0057 0.6493 -0.3286 -0.1148 0.0662 0.0016 -0.0755 -0.0560 0.0038 0.0035 0.0124 -0.1633 110. (0.00059) RY*( 6) C 4 s( 0.05%)p37.77( 1.97%)d99.99( 92.16%) f99.99( 5.81%) 0.0000 0.0003 0.0223 0.0049 -0.0003 0.0029 0.0037 -0.0002 0.0081 0.0025 -0.0190 0.1243 0.0621 -0.0194 0.0056 0.2033 -0.2254 -0.8443 0.3394 0.0254 -0.0149 -0.0094 0.0042 -0.1437 -0.0052 -0.0027 -0.1929 -0.0022 0.0019 -0.0133 111. (0.00035) RY*( 7) C 4 s( 0.10%)p27.93( 2.78%)d99.99( 89.59%) f75.68( 7.53%) 0.0000 -0.0007 0.0255 -0.0185 0.0026 0.0021 0.0293 -0.0005 0.0216 0.0333 -0.0106 0.1079 -0.1165 -0.0309 0.0116 0.3293 0.7514 0.1275 0.4494 -0.0571 0.0156 -0.0059 -0.0091 -0.0739 -0.0045 0.0023 -0.2114 0.1573 -0.0062 -0.0182 112. (0.00028) RY*( 8) C 4 s( 12.53%)p 1.44( 18.05%)d 5.15( 64.52%) f 0.39( 4.91%) 0.0000 -0.0109 0.3538 -0.0046 0.0281 0.0368 0.2472 0.0008 0.2645 0.2170 0.0008 -0.0057 0.0105 -0.2858 0.3212 -0.0190 -0.0598 0.0012 -0.0418 -0.5608 0.0204 -0.3507 0.1293 0.0117 -0.0867 0.0612 0.0197 -0.0155 0.0270 -0.1905 113. (0.00008) RY*( 9) C 4 s( 2.91%)p17.51( 50.93%)d12.95( 37.66%) f 2.92( 8.50%) 114. (0.00008) RY*(10) C 4 s( 45.03%)p 0.10( 4.61%)d 0.80( 35.98%) f 0.32( 14.39%) 115. (0.00005) RY*(11) C 4 s( 0.24%)p99.99( 34.22%)d99.99( 41.78%) f98.03( 23.77%) 116. (0.00003) RY*(12) C 4 s( 1.14%)p 7.06( 8.01%)d78.04( 88.58%) f 2.00( 2.27%) 117. (0.00001) RY*(13) C 4 s( 57.37%)p 0.08( 4.70%)d 0.56( 32.12%) f 0.10( 5.82%) 118. (0.00001) RY*(14) C 4 s( 1.77%)p21.27( 37.65%)d31.51( 55.80%) f 2.70( 4.78%) 119. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 94.42%)d 0.06( 5.30%) f 0.00( 0.28%) 120. (0.00001) RY*(16) C 4 s( 3.90%)p 2.08( 8.11%)d22.09( 86.25%) f 0.44( 1.73%) 121. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 0.49%)d99.99( 99.44%) f 0.15( 0.07%) 122. (0.00001) RY*(18) C 4 s( 0.17%)p12.99( 2.23%)d99.99( 95.91%) f 9.82( 1.69%) 123. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 0.74%)d 4.85( 3.59%) f99.99( 95.67%) 124. (0.00000) RY*(20) C 4 s( 0.59%)p 1.55( 0.91%)d 2.69( 1.58%) f99.99( 96.92%) 125. (0.00000) RY*(21) C 4 s( 0.70%)p 5.60( 3.90%)d 8.49( 5.92%) f99.99( 89.49%) 126. (0.00000) RY*(22) C 4 s( 0.00%)p 1.00( 0.17%)d51.50( 8.86%) f99.99( 90.97%) 127. (0.00000) RY*(23) C 4 s( 0.00%)p 1.00( 1.27%)d 1.66( 2.10%) f76.36( 96.63%) 128. (0.00001) RY*(24) C 4 s( 1.72%)p 0.31( 0.53%)d 4.52( 7.77%) f52.33( 89.98%) 129. (0.00001) RY*(25) C 4 s( 0.37%)p99.99( 42.02%)d21.82( 8.08%) f99.99( 49.53%) 130. (0.00486) RY*( 1) C 5 s( 0.02%)p99.99( 77.30%)d99.99( 22.55%) f 6.52( 0.13%) 0.0000 0.0084 0.0027 0.0113 -0.0073 0.6439 -0.0553 -0.0203 0.5949 0.0121 -0.0017 0.0255 0.0111 -0.3031 0.3505 -0.0020 0.0017 -0.0045 0.0018 -0.0100 -0.1014 -0.0045 -0.0186 -0.0008 -0.0134 -0.0018 0.0016 0.0013 -0.0115 0.0321 131. (0.00184) RY*( 2) C 5 s( 0.03%)p99.99( 91.58%)d99.99( 8.12%) f 7.77( 0.27%) 0.0000 -0.0120 0.0132 -0.0054 0.0228 0.6883 -0.1824 -0.0130 -0.6347 0.0637 -0.0010 -0.0331 0.0041 0.0855 -0.1348 0.0047 0.0252 -0.0217 -0.0051 -0.2115 0.0383 0.0845 -0.0348 0.0040 0.0115 -0.0366 0.0074 0.0050 -0.0012 -0.0336 132. (0.00114) RY*( 3) C 5 s( 25.23%)p 1.93( 48.78%)d 0.94( 23.82%) f 0.09( 2.17%) 0.0000 0.0006 0.4970 0.0726 -0.0029 0.0307 0.0085 -0.0052 -0.1528 -0.0508 -0.0061 0.6750 0.0716 -0.1383 -0.0053 0.1149 0.0281 0.1484 -0.0545 0.3796 -0.1857 -0.0332 -0.0188 -0.0452 0.0140 -0.0391 0.0308 -0.0494 -0.0616 -0.1037 133. (0.00110) RY*( 4) C 5 s( 36.16%)p 1.17( 42.25%)d 0.55( 19.74%) f 0.05( 1.84%) 0.0000 0.0023 0.5860 0.1351 -0.0095 -0.0457 0.0047 0.0012 -0.1271 -0.0167 0.0040 -0.6333 -0.0536 -0.2721 0.0626 -0.1116 0.0470 -0.1885 0.0328 0.2085 -0.1493 -0.0288 -0.0397 0.0394 0.0158 -0.0295 -0.0210 0.0599 -0.0984 -0.0452 134. (0.00060) RY*( 5) C 5 s( 0.66%)p23.46( 15.42%)d99.99( 81.46%) f 3.74( 2.46%) 0.0000 0.0021 -0.0385 0.0713 -0.0104 -0.2326 0.0130 0.0175 -0.2725 0.1387 0.0029 0.0772 0.0075 -0.6251 0.3854 0.1467 -0.0138 0.1787 -0.1066 -0.3820 0.2353 0.0891 -0.0320 -0.0027 -0.0982 0.0317 0.0426 -0.0151 -0.0415 0.1010 135. (0.00035) RY*( 6) C 5 s( 0.06%)p28.41( 1.64%)d99.99( 94.70%) f62.31( 3.60%) 0.0000 0.0006 0.0222 -0.0093 -0.0026 -0.0216 -0.0099 0.0003 0.0668 -0.0258 0.0049 0.0164 0.1020 0.0596 -0.0239 0.2790 0.7944 -0.3031 -0.3665 -0.0713 0.0453 0.0215 -0.0174 -0.0310 -0.0024 0.0297 0.1427 0.1138 0.0144 0.0247 136. (0.00027) RY*( 7) C 5 s( 18.11%)p 0.37( 6.65%)d 3.89( 70.48%) f 0.26( 4.76%) 0.0000 -0.0030 0.4203 0.0666 -0.0192 0.0177 0.0416 -0.0020 0.2108 0.0278 0.0072 -0.1365 0.0160 0.2829 -0.1753 0.3027 -0.1344 0.4758 -0.2145 -0.4494 -0.0732 -0.0686 -0.0036 0.0406 0.0332 0.0436 0.1374 -0.0348 -0.0310 0.1478 137. (0.00016) RY*( 8) C 5 s( 10.85%)p 2.09( 22.65%)d 5.72( 62.12%) f 0.40( 4.39%) 0.0000 0.0029 0.3265 -0.0436 -0.0224 -0.1207 -0.1814 0.0028 0.1559 0.2742 -0.0083 0.2666 -0.0888 0.0661 -0.0705 -0.4745 0.1354 -0.2596 0.2190 -0.4564 -0.0091 0.1910 -0.0900 -0.0411 0.0376 -0.0882 -0.1719 -0.0270 0.0035 0.0518 138. (0.00011) RY*( 9) C 5 s( 1.15%)p48.62( 55.84%)d13.47( 15.46%) f23.99( 27.55%) 0.0000 -0.0013 0.1058 0.0168 0.0042 0.0952 0.6313 -0.0070 -0.1339 -0.3512 -0.0047 0.0952 0.0169 0.1486 0.2105 -0.0948 -0.0131 -0.1987 0.1216 -0.1326 -0.0801 0.0134 -0.0252 -0.0165 -0.1779 0.2506 -0.0581 0.0205 0.0658 0.4156 139. (0.00011) RY*(10) C 5 s( 2.66%)p 2.33( 6.20%)d31.81( 84.47%) f 2.51( 6.67%) 0.0000 -0.0154 -0.0575 0.1517 -0.0004 0.0246 -0.0165 0.0150 -0.0508 0.2268 -0.0006 0.0679 -0.0472 -0.1141 -0.1129 -0.1089 0.0735 -0.0701 0.0251 -0.1171 -0.1151 -0.8289 0.2866 -0.0224 -0.0252 0.2416 -0.0701 0.0083 -0.0174 0.0441 140. (0.00007) RY*(11) C 5 s( 43.99%)p 0.32( 14.09%)d 0.65( 28.65%) f 0.30( 13.27%) 141. (0.00004) RY*(12) C 5 s( 7.28%)p 2.89( 21.03%)d 4.56( 33.22%) f 5.29( 38.47%) 142. (0.00002) RY*(13) C 5 s( 8.64%)p 2.81( 24.27%)d 2.17( 18.75%) f 5.59( 48.34%) 143. (0.00000) RY*(14) C 5 s( 0.95%)p 0.94( 0.89%)d99.99( 97.11%) f 1.09( 1.04%) 144. (0.00001) RY*(15) C 5 s( 3.64%)p 2.17( 7.90%)d23.86( 86.78%) f 0.46( 1.68%) 145. (0.00000) RY*(16) C 5 s( 0.23%)p99.99( 96.49%)d11.67( 2.69%) f 2.55( 0.59%) 146. (0.00001) RY*(17) C 5 s( 4.33%)p 9.89( 42.85%)d11.83( 51.23%) f 0.37( 1.59%) 147. (0.00000) RY*(18) C 5 s( 8.85%)p 0.31( 2.74%)d 9.54( 84.38%) f 0.46( 4.03%) 148. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 0.63%)d 0.43( 0.27%) f99.99( 99.11%) 149. (0.00000) RY*(20) C 5 s( 3.26%)p 1.83( 5.97%)d 2.09( 6.81%) f25.72( 83.97%) 150. (0.00000) RY*(21) C 5 s( 0.47%)p11.93( 5.61%)d20.27( 9.54%) f99.99( 84.38%) 151. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 0.09%)d99.99( 10.02%) f99.99( 89.89%) 152. (0.00000) RY*(23) C 5 s( 0.04%)p13.99( 0.63%)d37.33( 1.67%) f99.99( 97.66%) 153. (0.00000) RY*(24) C 5 s( 18.52%)p 0.06( 1.02%)d 0.30( 5.62%) f 4.04( 74.85%) 154. (0.00001) RY*(25) C 5 s( 4.89%)p 1.59( 7.78%)d16.37( 80.11%) f 1.48( 7.22%) 155. (0.00518) RY*( 1) C 6 s( 9.96%)p 6.09( 60.63%)d 2.95( 29.32%) f 0.01( 0.09%) 0.0000 -0.0213 0.3142 -0.0188 0.0101 -0.7720 0.0573 -0.0001 0.0052 -0.0013 -0.0010 0.0830 0.0083 0.0049 0.0022 0.0031 -0.0425 0.0001 -0.0026 0.5244 -0.1245 0.0237 0.0169 0.0054 -0.0268 0.0017 -0.0066 -0.0004 0.0098 -0.0013 156. (0.00322) RY*( 2) C 6 s( 0.00%)p 1.00( 70.77%)d 0.41( 28.98%) f 0.00( 0.25%) 0.0000 0.0000 0.0047 0.0016 0.0001 0.0079 -0.0008 0.0039 0.8411 -0.0112 0.0017 0.0003 -0.0001 0.4872 -0.2135 0.0030 0.0061 -0.0766 0.0294 -0.0034 -0.0034 0.0004 -0.0010 -0.0002 0.0001 0.0201 -0.0004 0.0071 -0.0008 -0.0451 157. (0.00216) RY*( 3) C 6 s( 7.25%)p 7.43( 53.87%)d 5.34( 38.72%) f 0.02( 0.16%) 0.0000 0.0168 0.2481 -0.1034 0.0208 0.3732 -0.0620 0.0001 -0.0580 0.0169 0.0041 -0.6240 -0.0454 0.0995 0.0015 -0.3004 0.0145 0.0033 -0.0136 0.5270 0.0735 -0.0536 -0.0249 -0.0022 -0.0097 0.0073 0.0344 -0.0031 -0.0133 -0.0086 158. (0.00201) RY*( 4) C 6 s( 0.17%)p99.99( 27.32%)d99.99( 71.29%) f 7.21( 1.22%) 0.0000 0.0017 0.0391 -0.0124 0.0027 0.0366 -0.0069 -0.0008 0.4910 -0.1532 0.0015 -0.0847 -0.0067 -0.8418 -0.0052 -0.0354 0.0088 0.0127 0.0141 0.0500 0.0067 -0.0026 -0.0035 -0.0004 -0.0026 -0.0524 0.0045 0.0108 0.0044 0.0962 159. (0.00116) RY*( 5) C 6 s( 0.31%)p54.03( 16.90%)d99.99( 81.61%) f 3.76( 1.18%) 0.0000 -0.0029 0.0459 0.0319 0.0020 -0.1325 0.1009 0.0000 -0.0134 0.0061 0.0196 -0.3655 -0.0841 0.0073 0.0041 0.3912 0.7930 -0.0143 0.0542 -0.1335 -0.0598 0.0934 -0.0305 -0.0091 -0.0983 0.0005 -0.0400 0.0097 -0.0177 -0.0028 160. (0.00096) RY*( 6) C 6 s( 11.27%)p 2.54( 28.68%)d 5.18( 58.43%) f 0.14( 1.62%) 0.0000 -0.0084 0.3339 0.0335 0.0033 -0.3031 -0.0283 -0.0006 -0.0081 -0.0050 -0.0012 -0.4396 -0.0290 0.0139 -0.0115 -0.3267 -0.2367 0.0131 -0.0470 -0.6215 -0.0951 0.1528 -0.0096 0.0160 -0.0297 0.0011 0.0748 -0.0085 0.0948 -0.0202 161. (0.00054) RY*( 7) C 6 s( 65.63%)p 0.41( 26.98%)d 0.09( 5.86%) f 0.02( 1.54%) 0.0000 0.0089 0.8072 -0.0684 0.0223 0.3299 -0.0937 -0.0005 -0.0130 0.0022 -0.0127 0.3866 0.0426 -0.0040 -0.0020 0.1394 0.0919 -0.0167 0.0816 -0.0730 -0.0855 0.1010 -0.0296 -0.0417 -0.0421 -0.0010 -0.0697 0.0115 0.0815 -0.0166 162. (0.00038) RY*( 8) C 6 s( 0.26%)p 7.44( 1.91%)d99.99( 95.87%) f 7.67( 1.97%) 0.0000 0.0008 0.0506 -0.0020 0.0014 0.0341 -0.0031 -0.0010 0.0267 -0.1268 -0.0080 0.0325 0.0015 0.0176 -0.0357 0.0748 0.0520 0.1810 -0.9570 0.0102 -0.0102 0.0045 -0.0029 -0.0050 -0.0053 0.0150 -0.0161 -0.1342 0.0000 -0.0336 163. (0.00016) RY*( 9) C 6 s( 3.22%)p 1.06( 3.43%)d27.78( 89.37%) f 1.24( 3.98%) 0.0000 -0.0041 0.1288 0.1247 0.0016 -0.0704 -0.1586 -0.0002 0.0001 0.0299 0.0041 -0.0543 0.0165 -0.0025 -0.0039 0.0741 0.0339 -0.0034 -0.0002 -0.1130 -0.0950 -0.9084 -0.2003 -0.0005 0.1976 -0.0087 0.0159 0.0007 -0.0142 0.0162 164. (0.00013) RY*(10) C 6 s( 0.01%)p 1.00( 47.91%)d 0.85( 40.78%) f 0.24( 11.30%) 0.0000 -0.0003 -0.0054 0.0081 0.0000 -0.0032 -0.0269 0.0137 0.0629 -0.6886 0.0006 -0.0019 -0.0049 0.1205 0.5859 -0.0018 0.0008 0.1860 0.1219 -0.0031 -0.0038 -0.0233 -0.0078 0.0005 0.0069 0.0850 0.0021 -0.0095 -0.0177 -0.3245 165. (0.00008) RY*(11) C 6 s( 0.27%)p50.86( 13.94%)d99.99( 47.44%) f99.99( 38.35%) 166. (0.00005) RY*(12) C 6 s( 19.73%)p 0.38( 7.54%)d 3.24( 63.84%) f 0.45( 8.88%) 167. (0.00002) RY*(13) C 6 s( 31.11%)p 0.05( 1.48%)d 1.60( 49.75%) f 0.57( 17.67%) 168. (0.00002) RY*(14) C 6 s( 14.17%)p 4.98( 70.59%)d 0.88( 12.49%) f 0.19( 2.74%) 169. (0.00003) RY*(15) C 6 s( 0.00%)p 1.00( 37.89%)d 0.37( 14.21%) f 1.26( 47.90%) 170. (0.00000) RY*(16) C 6 s( 0.01%)p 1.00( 0.33%)d99.99( 96.65%) f 9.16( 3.01%) 171. (0.00000) RY*(17) C 6 s( 0.33%)p37.00( 12.09%)d99.99( 87.18%) f 1.26( 0.41%) 172. (0.00000) RY*(18) C 6 s( 19.73%)p 0.66( 12.98%)d 3.40( 66.98%) f 0.02( 0.32%) 173. (0.00000) RY*(19) C 6 s( 0.15%)p 2.78( 0.41%)d 9.70( 1.43%) f99.99( 98.01%) 174. (0.00000) RY*(20) C 6 s( 0.60%)p 0.26( 0.15%)d 7.98( 4.79%) f99.99( 94.46%) 175. (0.00001) RY*(21) C 6 s( 0.02%)p58.26( 1.22%)d70.88( 1.49%) f99.99( 97.27%) 176. (0.00000) RY*(22) C 6 s( 0.07%)p17.45( 1.21%)d39.67( 2.74%) f99.99( 95.98%) 177. (0.00000) RY*(23) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00( 1.96%) f49.89( 98.03%) 178. (0.00000) RY*(24) C 6 s( 15.67%)p 0.19( 2.99%)d 0.50( 7.86%) f 4.69( 73.49%) 179. (0.00000) RY*(25) C 6 s( 0.10%)p99.99( 98.95%)d 7.82( 0.82%) f 1.22( 0.13%) 180. (0.00267) RY*( 1) N 7 s( 4.44%)p20.12( 89.24%)d 1.38( 6.13%) f 0.04( 0.19%) 0.0000 -0.0137 0.2098 -0.0125 -0.0012 -0.0184 0.0016 0.0004 0.0040 -0.0004 0.0319 -0.9431 0.0407 0.0001 0.0007 -0.1956 -0.1198 -0.0025 0.0023 0.0093 -0.0069 -0.0809 0.0447 0.0237 -0.0094 -0.0001 -0.0322 0.0009 -0.0154 0.0009 181. (0.00147) RY*( 2) N 7 s( 0.00%)p 1.00( 90.69%)d 0.09( 8.53%) f 0.01( 0.78%) 0.0000 0.0001 0.0001 0.0008 0.0003 0.0047 -0.0024 0.0265 0.9372 -0.1664 -0.0002 0.0049 0.0000 0.0910 0.2112 -0.0013 0.0013 -0.1528 0.0951 0.0016 0.0022 0.0001 -0.0007 -0.0001 0.0015 -0.0145 -0.0002 -0.0190 0.0006 0.0852 182. (0.00029) RY*( 3) N 7 s( 0.25%)p31.05( 7.76%)d99.99( 86.35%) f22.55( 5.64%) 0.0000 0.0003 0.0476 -0.0153 0.0017 -0.0393 0.0758 0.0046 -0.0017 0.2649 -0.0006 0.0103 -0.0063 0.8645 -0.2483 0.0068 -0.0036 -0.1822 0.1301 0.0621 -0.0118 0.0157 -0.0039 0.0030 -0.0212 0.0700 0.0070 0.0708 -0.0113 -0.2141 183. (0.00026) RY*( 4) N 7 s( 11.21%)p 5.30( 59.40%)d 2.18( 24.40%) f 0.44( 4.99%) 0.0000 0.0018 0.2993 -0.1501 0.0136 -0.3304 0.6892 -0.0008 0.0018 -0.0426 -0.0039 0.0574 -0.0677 -0.1025 0.0293 0.0703 -0.0368 0.0233 -0.0159 0.4488 -0.0777 0.1297 -0.0354 0.0305 -0.2039 -0.0064 0.0519 -0.0094 -0.0627 0.0244 184. (0.00012) RY*( 5) N 7 s( 1.75%)p37.49( 65.57%)d18.49( 32.33%) f 0.20( 0.34%) 0.0000 -0.0048 0.0425 0.1251 -0.0428 -0.8063 -0.0572 0.0000 0.0048 -0.0026 -0.0197 0.0004 -0.0074 0.0058 -0.0016 -0.0173 0.0529 0.0043 -0.0024 -0.5381 0.0688 0.1505 -0.0569 0.0234 -0.0317 0.0008 -0.0269 -0.0009 -0.0341 0.0000 185. (0.00008) RY*( 6) N 7 s( 0.01%)p 1.00( 1.98%)d47.91( 95.09%) f 1.47( 2.92%) 186. (0.00008) RY*( 7) N 7 s( 2.27%)p 2.10( 4.77%)d36.12( 82.17%) f 4.74( 10.78%) 187. (0.00002) RY*( 8) N 7 s( 0.01%)p 1.00( 74.72%)d 0.13( 10.04%) f 0.20( 15.23%) 188. (0.00000) RY*( 9) N 7 s( 63.66%)p 0.51( 32.23%)d 0.06( 3.82%) f 0.00( 0.29%) 189. (0.00000) RY*(10) N 7 s( 0.00%)p 1.00( 13.80%)d 6.24( 86.16%) f 0.00( 0.04%) 190. (0.00001) RY*(11) N 7 s( 0.07%)p99.99( 6.67%)d99.99( 93.25%) f 0.16( 0.01%) 191. (0.00000) RY*(12) N 7 s( 0.16%)p 9.47( 1.49%)d99.99( 98.34%) f 0.04( 0.01%) 192. (0.00000) RY*(13) N 7 s( 95.12%)p 0.01( 1.09%)d 0.04( 3.76%) f 0.00( 0.03%) 193. (0.00000) RY*(14) N 7 s( 0.00%)p 1.00( 1.03%)d95.81( 98.85%) f 0.11( 0.11%) 194. (0.00001) RY*(15) N 7 s( 18.78%)p 1.96( 36.85%)d 2.32( 43.63%) f 0.04( 0.73%) 195. (0.00000) RY*(16) N 7 s( 0.57%)p 1.12( 0.64%)d99.99( 98.58%) f 0.37( 0.21%) 196. (0.00000) RY*(17) N 7 s( 0.04%)p99.99( 99.87%)d 2.39( 0.09%) f 0.23( 0.01%) 197. (0.00000) RY*(18) N 7 s( 0.03%)p 5.92( 0.20%)d99.99( 99.76%) f 0.25( 0.01%) 198. (0.00000) RY*(19) N 7 s( 0.02%)p 4.19( 0.10%)d85.89( 2.11%) f99.99( 97.76%) 199. (0.00000) RY*(20) N 7 s( 1.57%)p 0.93( 1.46%)d 4.51( 7.07%) f57.29( 89.90%) 200. (0.00000) RY*(21) N 7 s( 0.00%)p 1.00( 0.05%)d20.01( 0.95%) f99.99( 99.00%) 201. (0.00000) RY*(22) N 7 s( 0.07%)p 3.38( 0.24%)d 2.52( 0.18%) f99.99( 99.50%) 202. (0.00000) RY*(23) N 7 s( 0.00%)p 1.00( 1.37%)d 1.84( 2.52%) f70.22( 96.11%) 203. (0.00001) RY*(24) N 7 s( 0.11%)p 0.31( 0.04%)d41.12( 4.63%) f99.99( 95.22%) 204. (0.00000) RY*(25) N 7 s( 0.00%)p 1.00( 9.51%)d 1.09( 10.36%) f 8.43( 80.13%) 205. (0.00081) RY*( 1) H 8 s( 79.46%)p 0.24( 19.35%)d 0.01( 1.19%) 0.0006 0.8761 0.1646 -0.3684 0.0167 -0.0719 -0.0467 0.2234 -0.0168 0.0896 0.0025 -0.0244 0.0421 0.0385 206. (0.00074) RY*( 2) H 8 s( 32.20%)p 1.77( 57.16%)d 0.33( 10.64%) -0.0017 -0.3293 0.4621 -0.0907 -0.1084 0.0273 0.0740 0.7370 0.0472 0.1325 0.1590 -0.2368 0.0306 0.0807 207. (0.00026) RY*( 3) H 8 s( 58.89%)p 0.54( 32.02%)d 0.15( 9.09%) -0.0048 -0.0667 0.7645 -0.1041 -0.0881 -0.2326 0.0164 -0.4657 -0.1741 -0.0325 -0.0859 0.0034 -0.2510 -0.1394 208. (0.00013) RY*( 4) H 8 s( 16.98%)p 3.61( 61.35%)d 1.28( 21.67%) -0.0047 0.2972 0.2853 0.7604 -0.0734 0.1586 0.0181 0.0329 0.0577 -0.3252 0.2185 0.0043 0.2470 -0.0469 209. (0.00006) RY*( 5) H 8 s( 4.27%)p18.18( 77.58%)d 4.25( 18.15%) 210. (0.00000) RY*( 6) H 8 s( 1.00%)p99.00( 98.79%)d 0.22( 0.22%) 211. (0.00001) RY*( 7) H 8 s( 0.97%)p99.03( 96.01%)d 3.11( 3.02%) 212. (0.00000) RY*( 8) H 8 s( 0.89%)p99.99( 98.91%)d 0.22( 0.19%) 213. (0.00001) RY*( 9) H 8 s( 0.76%)p20.33( 15.49%)d99.99( 83.75%) 214. (0.00001) RY*(10) H 8 s( 0.68%)p 9.96( 6.74%)d99.99( 92.58%) 215. (0.00000) RY*(11) H 8 s( 1.80%)p 2.12( 3.81%)d52.50( 94.39%) 216. (0.00001) RY*(12) H 8 s( 1.07%)p27.42( 29.40%)d64.86( 69.53%) 217. (0.00001) RY*(13) H 8 s( 1.09%)p 3.05( 3.33%)d87.48( 95.58%) 218. (0.00082) RY*( 1) H 9 s( 81.84%)p 0.21( 17.17%)d 0.01( 0.99%) 0.0006 0.8934 0.1426 -0.3571 0.0224 0.0778 0.0492 0.1868 -0.0186 -0.0834 -0.0051 0.0139 0.0406 0.0325 219. (0.00074) RY*( 2) H 9 s( 30.10%)p 1.96( 59.00%)d 0.36( 10.90%) -0.0016 -0.2869 0.4677 -0.1129 -0.1069 -0.0187 -0.0691 0.7474 0.0460 -0.1378 0.1622 0.2371 0.0282 0.0817 220. (0.00026) RY*( 3) H 9 s( 59.14%)p 0.54( 31.80%)d 0.15( 9.06%) -0.0048 -0.0655 0.7662 -0.0990 -0.0877 0.2308 -0.0174 -0.4659 -0.1728 0.0373 -0.0857 -0.0037 -0.2493 -0.1404 221. (0.00013) RY*( 4) H 9 s( 16.48%)p 3.73( 61.47%)d 1.34( 22.05%) -0.0047 0.2904 0.2836 0.7593 -0.0744 -0.1651 -0.0174 0.0377 0.0608 0.3230 0.2182 -0.0040 0.2571 -0.0491 222. (0.00006) RY*( 5) H 9 s( 4.20%)p18.45( 77.55%)d 4.34( 18.25%) 223. (0.00000) RY*( 6) H 9 s( 1.01%)p97.35( 98.72%)d 0.26( 0.26%) 224. (0.00001) RY*( 7) H 9 s( 1.00%)p96.13( 95.91%)d 3.10( 3.09%) 225. (0.00000) RY*( 8) H 9 s( 0.86%)p99.99( 98.94%)d 0.24( 0.20%) 226. (0.00001) RY*( 9) H 9 s( 0.73%)p21.77( 15.82%)d99.99( 83.45%) 227. (0.00001) RY*(10) H 9 s( 0.70%)p 9.77( 6.80%)d99.99( 92.50%) 228. (0.00000) RY*(11) H 9 s( 1.77%)p 2.16( 3.81%)d53.47( 94.43%) 229. (0.00001) RY*(12) H 9 s( 1.10%)p26.86( 29.66%)d62.69( 69.23%) 230. (0.00001) RY*(13) H 9 s( 1.13%)p 2.91( 3.29%)d84.58( 95.58%) 231. (0.00086) RY*( 1) H 10 s( 92.83%)p 0.02( 1.94%)d 0.06( 5.23%) -0.0001 0.9633 0.0168 0.0611 0.0349 0.0700 0.0939 -0.0074 -0.0262 -0.0564 -0.0151 -0.0116 -0.0025 -0.2209 232. (0.00024) RY*( 2) H 10 s( 68.17%)p 0.33( 22.68%)d 0.13( 9.14%) -0.0070 -0.0778 0.8220 -0.0882 0.1128 -0.0134 0.4384 0.0449 0.1094 0.1659 0.0522 0.0634 -0.1749 -0.1630 233. (0.00020) RY*( 3) H 10 s( 1.83%)p37.84( 69.41%)d15.67( 28.75%) -0.0009 -0.0323 0.1315 -0.0235 0.0941 -0.0265 0.0181 -0.3316 -0.7575 0.0538 -0.2472 -0.4727 -0.0060 0.0058 234. (0.00009) RY*( 4) H 10 s( 1.50%)p47.35( 70.85%)d18.48( 27.65%) 235. (0.00005) RY*( 5) H 10 s( 0.79%)p31.38( 24.88%)d93.74( 74.33%) 236. (0.00003) RY*( 6) H 10 s( 22.75%)p 2.06( 46.83%)d 1.34( 30.42%) 237. (0.00001) RY*( 7) H 10 s( 4.03%)p 9.53( 38.45%)d14.26( 57.52%) 238. (0.00001) RY*( 8) H 10 s( 2.83%)p33.09( 93.61%)d 1.26( 3.56%) 239. (0.00001) RY*( 9) H 10 s( 2.49%)p 4.43( 11.00%)d34.81( 86.51%) 240. (0.00001) RY*(10) H 10 s( 0.03%)p99.99( 8.62%)d99.99( 91.35%) 241. (0.00001) RY*(11) H 10 s( 0.09%)p99.99( 21.21%)d99.99( 78.69%) 242. (0.00000) RY*(12) H 10 s( 2.72%)p33.27( 90.48%)d 2.50( 6.80%) 243. (0.00000) RY*(13) H 10 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 244. (0.00090) RY*( 1) H 11 s( 95.42%)p 0.02( 1.67%)d 0.03( 2.91%) 0.0026 0.9768 0.0013 -0.0648 0.0099 0.1049 0.0375 -0.0006 -0.0011 0.1001 -0.0024 -0.0019 0.0578 -0.1254 245. (0.00023) RY*( 2) H 11 s( 70.28%)p 0.31( 22.04%)d 0.11( 7.69%) -0.0065 -0.0162 0.8381 0.0824 0.1099 -0.0954 0.4383 -0.0046 -0.0152 -0.1333 0.0084 -0.0077 -0.0607 -0.2351 246. (0.00020) RY*( 3) H 11 s( 0.04%)p99.99( 72.76%)d99.99( 27.20%) -0.0002 0.0012 0.0198 0.0047 -0.0054 -0.0006 0.0031 0.1327 0.8426 -0.0036 -0.2040 0.4799 0.0062 -0.0040 247. (0.00012) RY*( 4) H 11 s( 5.86%)p11.69( 68.46%)d 4.39( 25.68%) -0.0068 0.0553 0.2355 0.1323 -0.7403 -0.0763 -0.3363 -0.0029 -0.0093 -0.3426 0.0011 -0.0069 0.3713 0.0396 248. (0.00005) RY*( 5) H 11 s( 7.88%)p 2.42( 19.10%)d 9.27( 73.02%) 249. (0.00002) RY*( 6) H 11 s( 9.25%)p 9.76( 90.24%)d 0.05( 0.51%) 250. (0.00001) RY*( 7) H 11 s( 0.00%)p 1.00( 6.98%)d13.33( 93.02%) 251. (0.00001) RY*( 8) H 11 s( 3.08%)p30.08( 92.75%)d 1.35( 4.17%) 252. (0.00002) RY*( 9) H 11 s( 2.37%)p 4.43( 10.49%)d36.85( 87.15%) 253. (0.00000) RY*(10) H 11 s( 2.14%)p44.37( 94.98%)d 1.34( 2.88%) 254. (0.00001) RY*(11) H 11 s( 0.00%)p 1.00( 21.73%)d 3.60( 78.27%) 255. (0.00000) RY*(12) H 11 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 256. (0.00000) RY*(13) H 11 s( 3.76%)p 0.05( 0.19%)d25.54( 96.05%) 257. (0.00178) RY*( 1) O 12 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.52%) f 0.00( 0.11%) 0.0000 0.0000 0.0037 0.0007 0.0000 -0.0061 -0.0015 -0.0002 0.0132 0.0004 0.0164 -0.9711 0.0133 -0.0030 -0.0012 0.2015 0.1086 0.0490 -0.0194 0.0011 0.0004 -0.0012 -0.0012 0.0188 0.0009 0.0000 -0.0251 -0.0113 0.0004 0.0000 258. (0.00116) RY*( 2) O 12 s( 14.05%)p 5.34( 75.03%)d 0.76( 10.74%) f 0.01( 0.18%) 0.0000 -0.0040 0.3748 0.0063 -0.0028 -0.0047 -0.0016 0.0069 0.8657 0.0232 0.0000 0.0133 0.0003 -0.3093 -0.0942 -0.0040 -0.0018 0.0012 -0.0001 0.0008 0.0096 -0.0283 0.0439 0.0002 -0.0034 0.0129 0.0007 -0.0002 0.0248 0.0320 259. (0.00016) RY*( 3) O 12 s( 35.06%)p 1.46( 51.14%)d 0.31( 10.90%) f 0.08( 2.90%) 0.0000 0.0009 0.5476 -0.2252 -0.0040 0.5558 -0.3406 -0.0012 -0.2724 0.1105 0.0000 -0.0039 0.0020 -0.1077 0.0387 -0.0002 -0.0001 0.0022 -0.0011 0.2930 -0.0958 0.0289 -0.0058 0.0004 0.0059 0.0166 -0.0007 -0.0007 0.1677 -0.0240 260. (0.00007) RY*( 4) O 12 s( 0.37%)p59.32( 21.89%)d99.99( 75.62%) f 5.74( 2.12%) 261. (0.00004) RY*( 5) O 12 s( 4.58%)p 8.79( 40.29%)d 9.96( 45.67%) f 2.06( 9.46%) 262. (0.00004) RY*( 6) O 12 s( 0.02%)p39.28( 0.59%)d99.99( 92.34%) f99.99( 7.06%) 263. (0.00003) RY*( 7) O 12 s( 0.31%)p49.50( 15.42%)d99.99( 79.69%) f14.67( 4.57%) 264. (0.00000) RY*( 8) O 12 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.25%) f 0.00( 0.02%) 265. (0.00000) RY*( 9) O 12 s( 95.08%)p 0.01( 1.01%)d 0.03( 3.11%) f 0.01( 0.80%) 266. (0.00000) RY*(10) O 12 s( 2.78%)p 1.31( 3.64%)d33.57( 93.23%) f 0.12( 0.34%) 267. (0.00000) RY*(11) O 12 s( 0.00%)p 1.00( 4.02%)d23.84( 95.94%) f 0.01( 0.03%) 268. (0.00000) RY*(12) O 12 s( 0.00%)p 1.00( 1.24%)d79.92( 98.72%) f 0.03( 0.04%) 269. (0.00000) RY*(13) O 12 s( 1.18%)p82.31( 97.19%)d 1.26( 1.49%) f 0.12( 0.14%) 270. (0.00000) RY*(14) O 12 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) f 0.00( 0.00%) 271. (0.00000) RY*(15) O 12 s( 33.41%)p 0.48( 15.92%)d 1.50( 50.03%) f 0.02( 0.64%) 272. (0.00000) RY*(16) O 12 s( 1.01%)p 0.21( 0.21%)d97.33( 98.76%) f 0.01( 0.01%) 273. (0.00000) RY*(17) O 12 s( 5.70%)p12.71( 72.52%)d 3.73( 21.26%) f 0.09( 0.52%) 274. (0.00000) RY*(18) O 12 s( 0.12%)p15.43( 1.78%)d99.99( 97.99%) f 0.98( 0.11%) 275. (0.00000) RY*(19) O 12 s( 0.00%)p 1.00( 0.04%)d 0.37( 0.02%) f99.99( 99.94%) 276. (0.00000) RY*(20) O 12 s( 0.02%)p43.90( 1.04%)d58.21( 1.38%) f99.99( 97.56%) 277. (0.00000) RY*(21) O 12 s( 0.02%)p 0.51( 0.01%)d12.12( 0.27%) f99.99( 99.70%) 278. (0.00000) RY*(22) O 12 s( 0.00%)p 1.00( 0.08%)d 4.73( 0.37%) f99.99( 99.55%) 279. (0.00000) RY*(23) O 12 s( 0.00%)p 1.00( 0.07%)d95.56( 6.70%) f99.99( 93.23%) 280. (0.00000) RY*(24) O 12 s( 6.09%)p 0.35( 2.13%)d 1.01( 6.17%) f14.07( 85.61%) 281. (0.00000) RY*(25) O 12 s( 0.21%)p 4.78( 1.02%)d16.18( 3.46%) f99.99( 95.30%) 282. (0.00227) RY*( 1) H 13 s( 0.00%)p 1.00( 99.36%)d 0.01( 0.64%) -0.0001 0.0044 -0.0004 0.0023 0.0007 -0.0100 0.0015 0.9931 -0.0847 -0.0003 0.0793 -0.0107 -0.0005 -0.0006 283. (0.00133) RY*( 2) H 13 s( 20.04%)p 3.95( 79.07%)d 0.04( 0.89%) -0.0035 -0.2134 0.3936 0.7613 -0.0347 -0.4575 -0.0232 -0.0052 0.0000 -0.0313 -0.0010 0.0005 0.0704 -0.0539 284. (0.00080) RY*( 3) H 13 s( 91.04%)p 0.08( 7.64%)d 0.01( 1.31%) -0.0002 0.9309 0.2094 0.0224 0.0706 -0.2327 0.1294 -0.0067 -0.0005 0.1030 -0.0001 0.0004 -0.0170 -0.0473 285. (0.00032) RY*( 4) H 13 s( 74.58%)p 0.24( 17.80%)d 0.10( 7.62%) -0.0042 -0.1696 0.8468 -0.3576 0.0295 0.2047 0.0856 0.0037 -0.0003 0.2503 0.0025 -0.0026 0.1154 0.0155 286. (0.00005) RY*( 5) H 13 s( 1.86%)p45.42( 84.44%)d 7.37( 13.70%) 287. (0.00000) RY*( 6) H 13 s( 2.94%)p32.96( 97.05%)d 0.00( 0.00%) 288. (0.00000) RY*( 7) H 13 s( 2.53%)p37.61( 95.28%)d 0.86( 2.19%) 289. (0.00001) RY*( 8) H 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 290. (0.00001) RY*( 9) H 13 s( 5.18%)p 3.39( 17.57%)d14.91( 77.25%) 291. (0.00001) RY*(10) H 13 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 292. (0.00001) RY*(11) H 13 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 293. (0.00001) RY*(12) H 13 s( 1.72%)p 0.25( 0.43%)d56.79( 97.85%) 294. (0.00001) RY*(13) H 13 s( 0.21%)p 2.85( 0.61%)d99.99( 99.18%) 295. (0.00107) RY*( 1) H 14 s( 94.99%)p 0.03( 2.45%)d 0.03( 2.56%) 0.0025 0.9746 0.0020 -0.0641 0.0780 -0.0963 -0.0709 -0.0007 0.0008 -0.1061 -0.0023 0.0011 0.0276 -0.1163 296. (0.00025) RY*( 2) H 14 s( 0.03%)p99.99( 77.58%)d99.99( 22.39%) -0.0001 -0.0012 0.0172 0.0011 0.0072 0.0019 -0.0166 -0.1845 -0.8611 0.0032 0.1875 0.4344 -0.0076 -0.0062 297. (0.00022) RY*( 3) H 14 s( 67.30%)p 0.38( 25.63%)d 0.10( 7.07%) -0.0057 -0.0367 0.8195 0.1073 0.1242 0.0766 -0.4722 0.0035 0.0226 0.1464 0.0010 -0.0128 -0.0936 -0.2008 298. (0.00012) RY*( 4) H 14 s( 9.46%)p 7.41( 70.07%)d 2.16( 20.47%) -0.0099 0.1232 0.2817 0.0527 -0.7630 0.0874 0.3287 -0.0026 -0.0065 0.3116 -0.0014 0.0042 0.3276 0.0176 299. (0.00005) RY*( 5) H 14 s( 5.24%)p 2.66( 13.93%)d15.42( 80.83%) 300. (0.00003) RY*( 6) H 14 s( 9.14%)p 7.96( 72.71%)d 1.99( 18.15%) 301. (0.00001) RY*( 7) H 14 s( 0.00%)p 1.00( 8.23%)d11.16( 91.77%) 302. (0.00000) RY*( 8) H 14 s( 6.74%)p13.64( 91.98%)d 0.19( 1.28%) 303. (0.00000) RY*( 9) H 14 s( 5.10%)p 0.11( 0.55%)d18.49( 94.35%) 304. (0.00000) RY*(10) H 14 s( 1.89%)p48.54( 91.79%)d 3.34( 6.32%) 305. (0.00001) RY*(11) H 14 s( 0.00%)p 1.00( 18.07%)d 4.53( 81.93%) 306. (0.00000) RY*(12) H 14 s( 0.00%)p 1.00( 96.11%)d 0.04( 3.89%) 307. (0.00001) RY*(13) H 14 s( 0.17%)p99.99( 30.86%)d99.99( 68.97%) 308. (0.00089) RY*( 1) H 15 s( 93.51%)p 0.02( 1.64%)d 0.05( 4.85%) 0.0001 0.9669 0.0129 0.0626 0.0324 -0.0673 -0.0782 -0.0069 -0.0269 0.0604 -0.0149 0.0123 0.0052 -0.2109 309. (0.00024) RY*( 2) H 15 s( 67.17%)p 0.34( 23.05%)d 0.15( 9.78%) -0.0072 -0.0588 0.8174 -0.0813 0.1161 0.0355 -0.4279 0.0565 0.1514 -0.1511 0.0641 -0.0885 -0.1956 -0.1573 310. (0.00021) RY*( 3) H 15 s( 3.07%)p22.53( 69.09%)d 9.08( 27.84%) -0.0012 -0.0351 0.1716 -0.0296 0.0968 0.0291 -0.0437 -0.3000 -0.7668 -0.0582 -0.2359 0.4678 -0.0233 -0.0033 311. (0.00009) RY*( 4) H 15 s( 0.56%)p99.99( 70.28%)d51.83( 29.16%) 312. (0.00005) RY*( 5) H 15 s( 2.11%)p13.14( 27.78%)d33.16( 70.11%) 313. (0.00003) RY*( 6) H 15 s( 23.58%)p 2.27( 53.50%)d 0.97( 22.92%) 314. (0.00002) RY*( 7) H 15 s( 3.18%)p19.90( 63.22%)d10.58( 33.60%) 315. (0.00001) RY*( 8) H 15 s( 0.49%)p99.99( 58.00%)d84.26( 41.51%) 316. (0.00001) RY*( 9) H 15 s( 0.02%)p99.99( 29.89%)d99.99( 70.10%) 317. (0.00001) RY*(10) H 15 s( 0.03%)p99.99( 9.19%)d99.99( 90.78%) 318. (0.00001) RY*(11) H 15 s( 0.13%)p99.99( 21.38%)d99.99( 78.49%) 319. (0.00000) RY*(12) H 15 s( 6.14%)p11.92( 73.16%)d 3.37( 20.70%) 320. (0.00000) RY*(13) H 15 s( 0.07%)p99.99( 99.77%)d 2.12( 0.16%) 321. (0.01098) BD*( 1) C 1 - C 2 ( 50.24%) 0.7088* C 1 s( 36.29%)p 1.75( 63.61%)d 0.00( 0.08%) f 0.00( 0.02%) -0.0001 0.6021 -0.0201 0.0017 -0.7967 0.0197 0.0063 -0.0152 0.0264 -0.0018 0.0068 -0.0002 -0.0004 -0.0150 0.0020 -0.0004 0.0001 0.0004 -0.0001 0.0130 0.0127 -0.0148 -0.0053 -0.0002 0.0106 0.0002 0.0000 0.0000 -0.0071 -0.0025 ( 49.76%) -0.7054* C 2 s( 36.83%)p 1.71( 63.08%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0001 0.6066 -0.0184 0.0019 0.7931 -0.0185 -0.0055 -0.0297 0.0244 -0.0019 -0.0033 0.0002 0.0002 0.0075 -0.0016 -0.0001 -0.0002 0.0000 0.0000 0.0163 0.0111 -0.0158 -0.0063 0.0001 -0.0102 0.0003 -0.0002 0.0000 0.0066 -0.0018 322. (0.02336) BD*( 1) C 1 - C 6 ( 50.55%) 0.7110* C 1 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0001 0.5984 0.0031 0.0052 0.4386 -0.0238 -0.0044 0.6691 0.0021 -0.0029 0.0024 0.0002 0.0001 0.0135 0.0115 0.0002 -0.0002 0.0002 -0.0002 -0.0173 -0.0035 -0.0159 -0.0067 0.0000 -0.0054 -0.0097 0.0001 0.0001 -0.0072 0.0028 ( 49.45%) -0.7032* C 6 s( 35.54%)p 1.81( 64.41%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.5961 0.0090 0.0008 -0.3861 -0.0142 0.0039 -0.7034 0.0056 0.0010 0.0055 0.0004 -0.0004 0.0031 0.0163 -0.0003 0.0001 -0.0003 0.0001 0.0036 -0.0056 0.0016 -0.0092 -0.0001 0.0048 0.0089 0.0001 0.0006 0.0048 0.0013 323. (0.39475) BD*( 2) C 1 - C 6 ( 47.67%) 0.6905* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0001 0.0015 -0.0041 -0.0001 -0.0075 -0.0027 0.0005 0.0071 -0.0014 -0.0002 -0.9996 -0.0094 -0.0118 -0.0003 0.0000 0.0018 -0.0009 -0.0147 -0.0071 0.0010 -0.0008 -0.0011 0.0004 0.0155 0.0004 0.0002 -0.0013 -0.0001 0.0002 0.0001 ( 52.33%) -0.7234* C 6 s( 0.01%)p99.99( 99.94%)d 2.60( 0.03%) f 1.66( 0.02%) 0.0000 -0.0067 -0.0082 -0.0020 -0.0231 -0.0045 -0.0030 -0.0008 0.0016 0.0006 -0.9992 -0.0155 -0.0123 0.0000 0.0001 0.0090 0.0121 -0.0015 0.0079 0.0006 0.0004 -0.0031 -0.0006 0.0138 0.0005 -0.0001 -0.0005 0.0011 -0.0003 0.0001 324. (0.01363) BD*( 1) C 1 - H 15 ( 39.81%) 0.6309* C 1 s( 27.87%)p 2.59( 72.07%)d 0.00( 0.04%) f 0.00( 0.02%) -0.0004 0.5277 0.0137 -0.0071 0.4126 0.0129 -0.0017 -0.7417 -0.0080 0.0005 -0.0076 0.0013 0.0005 -0.0137 -0.0098 0.0006 -0.0005 -0.0007 0.0006 -0.0059 -0.0059 -0.0051 -0.0032 0.0002 -0.0069 0.0116 0.0001 0.0000 -0.0040 0.0015 ( 60.19%) -0.7758* H 15 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 0.0013 0.0010 -0.0116 0.0014 0.0190 -0.0040 0.0001 0.0007 -0.0081 0.0003 0.0000 -0.0051 -0.0042 325. (0.02811) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.25%)p 1.83( 64.62%)d 0.00( 0.11%) f 0.00( 0.02%) 0.0000 0.5937 0.0040 0.0052 -0.4277 0.0261 0.0033 0.6801 0.0015 -0.0035 0.0017 -0.0001 -0.0001 -0.0148 -0.0097 0.0000 0.0000 0.0001 0.0000 -0.0217 -0.0024 -0.0155 -0.0067 -0.0001 0.0052 -0.0103 0.0000 0.0000 0.0082 0.0027 ( 49.96%) -0.7069* C 3 s( 37.26%)p 1.68( 62.68%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0000 0.6104 0.0100 0.0012 0.3462 0.0086 -0.0048 -0.7119 0.0090 0.0028 -0.0019 0.0000 0.0000 -0.0131 0.0062 0.0000 0.0001 0.0001 0.0000 -0.0069 0.0036 -0.0057 0.0099 0.0001 -0.0046 0.0087 0.0000 0.0001 -0.0073 0.0010 326. (0.39216) BD*( 2) C 2 - C 3 ( 47.53%) 0.6894* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.04%) f 0.00( 0.03%) 0.0000 0.0001 -0.0003 -0.0001 -0.0042 -0.0001 0.0000 -0.0002 -0.0001 -0.0002 -0.9995 -0.0143 -0.0108 0.0000 0.0000 0.0002 0.0001 -0.0185 -0.0052 -0.0001 0.0001 -0.0001 0.0001 0.0165 0.0001 0.0000 -0.0003 0.0004 0.0000 0.0001 ( 52.47%) -0.7244* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.02%) f 0.00( 0.02%) 0.0000 0.0003 0.0000 0.0001 -0.0049 -0.0002 -0.0001 0.0005 0.0000 0.0000 -0.9994 -0.0204 -0.0159 0.0001 0.0000 -0.0114 -0.0008 0.0096 0.0015 -0.0001 0.0000 0.0001 0.0000 0.0135 0.0002 0.0000 -0.0019 -0.0022 0.0001 0.0000 327. (0.01356) BD*( 1) C 2 - H 14 ( 39.90%) 0.6316* C 2 s( 27.86%)p 2.59( 72.05%)d 0.00( 0.07%) f 0.00( 0.02%) -0.0004 0.5276 0.0110 -0.0074 -0.4309 -0.0162 -0.0014 -0.7312 -0.0033 0.0013 0.0020 0.0002 0.0001 0.0174 0.0056 0.0000 0.0000 -0.0002 0.0000 -0.0163 -0.0032 -0.0066 -0.0026 -0.0001 0.0083 0.0108 0.0000 0.0001 0.0037 -0.0030 ( 60.10%) -0.7753* H 14 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) 0.9996 0.0012 0.0010 0.0121 -0.0064 0.0201 0.0008 -0.0001 0.0000 0.0104 0.0000 -0.0001 -0.0037 -0.0070 328. (0.02537) BD*( 1) C 3 - C 4 ( 49.66%) 0.7047* C 3 s( 36.66%)p 1.73( 63.28%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0001 -0.6054 -0.0077 -0.0007 -0.3747 -0.0168 0.0042 -0.7015 0.0085 0.0013 0.0013 0.0000 0.0000 -0.0136 0.0074 0.0000 -0.0001 0.0001 0.0000 0.0065 -0.0028 0.0054 -0.0109 0.0000 0.0050 0.0090 0.0000 0.0001 0.0067 0.0000 ( 50.34%) -0.7095* C 4 s( 34.83%)p 1.87( 65.05%)d 0.00( 0.10%) f 0.00( 0.02%) -0.0001 -0.5901 -0.0022 -0.0046 0.4362 -0.0271 -0.0026 0.6778 0.0026 -0.0036 -0.0022 0.0002 0.0001 -0.0134 -0.0105 0.0001 0.0000 0.0002 0.0000 0.0222 0.0032 0.0138 0.0075 0.0001 -0.0050 -0.0099 0.0000 0.0000 -0.0079 0.0028 329. (0.02271) BD*( 1) C 3 - O 12 ( 66.32%) 0.8144* C 3 s( 26.02%)p 2.84( 73.88%)d 0.00( 0.09%) f 0.00( 0.01%) -0.0002 0.5092 -0.0298 -0.0049 -0.8584 0.0317 0.0158 0.0188 -0.0144 -0.0018 0.0043 -0.0002 -0.0001 -0.0018 0.0063 -0.0003 0.0001 0.0000 0.0000 0.0236 -0.0105 -0.0140 0.0012 -0.0001 0.0093 0.0016 0.0001 0.0000 -0.0034 -0.0018 ( 33.68%) -0.5803* O 12 s( 33.38%)p 1.99( 66.52%)d 0.00( 0.10%) f 0.00( 0.01%) 0.0000 0.5777 0.0025 -0.0002 0.8137 -0.0128 -0.0011 -0.0528 -0.0019 0.0042 -0.0046 0.0000 0.0000 -0.0153 -0.0003 -0.0004 -0.0001 0.0002 0.0000 0.0193 0.0063 -0.0177 -0.0024 0.0001 -0.0074 0.0012 0.0000 0.0000 0.0059 0.0046 330. (0.00949) BD*( 1) C 4 - C 5 ( 50.01%) 0.7072* C 4 s( 36.67%)p 1.72( 63.24%)d 0.00( 0.08%) f 0.00( 0.01%) -0.0001 0.6052 -0.0185 0.0019 0.7944 -0.0204 -0.0064 0.0145 -0.0260 0.0015 -0.0041 0.0002 0.0002 -0.0084 0.0008 0.0000 -0.0002 0.0000 0.0000 0.0158 0.0118 -0.0159 -0.0062 0.0001 -0.0098 0.0001 -0.0001 0.0000 0.0068 0.0012 ( 49.99%) -0.7070* C 5 s( 36.50%)p 1.74( 63.40%)d 0.00( 0.08%) f 0.00( 0.02%) -0.0001 0.6039 -0.0177 0.0017 -0.7950 0.0183 0.0061 0.0297 -0.0259 0.0014 0.0045 -0.0002 -0.0004 0.0146 -0.0019 -0.0005 0.0001 -0.0004 0.0001 0.0142 0.0129 -0.0141 -0.0063 -0.0001 0.0107 -0.0004 0.0000 0.0000 -0.0073 0.0028 331. (0.35794) BD*( 2) C 4 - C 5 ( 50.58%) 0.7112* C 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.05%) f 0.00( 0.03%) 0.0000 -0.0002 0.0009 0.0000 0.0053 0.0007 -0.0001 -0.0002 0.0000 -0.0001 0.9995 0.0105 0.0086 -0.0002 0.0000 0.0097 0.0095 -0.0169 0.0005 0.0004 -0.0001 0.0002 -0.0003 -0.0166 -0.0002 0.0000 -0.0024 0.0021 0.0000 -0.0001 ( 49.42%) -0.7030* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.03%) f 0.00( 0.02%) 0.0000 0.0002 0.0021 -0.0001 0.0058 0.0020 -0.0001 0.0023 0.0004 0.0001 0.9996 0.0097 0.0100 0.0004 -0.0002 -0.0079 -0.0101 -0.0116 -0.0014 0.0000 0.0001 0.0009 -0.0001 -0.0151 -0.0002 -0.0001 -0.0012 -0.0018 0.0000 -0.0001 332. (0.01244) BD*( 1) C 4 - H 11 ( 39.09%) 0.6252* C 4 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.06%) f 0.00( 0.02%) 0.0004 -0.5333 -0.0122 0.0064 0.4192 0.0098 -0.0004 -0.7339 -0.0082 0.0003 -0.0025 -0.0002 -0.0001 0.0143 0.0070 0.0000 0.0000 -0.0002 0.0000 0.0177 0.0027 0.0044 0.0038 0.0001 -0.0079 0.0111 0.0000 0.0001 -0.0043 -0.0033 ( 60.91%) -0.7805* H 11 s( 99.93%)p 0.00( 0.06%)d 0.00( 0.02%) -0.9996 -0.0009 -0.0010 -0.0118 0.0027 0.0207 0.0003 0.0001 0.0000 0.0103 0.0000 -0.0001 0.0052 0.0064 333. (0.02376) BD*( 1) C 5 - C 6 ( 50.65%) 0.7117* C 5 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.09%) f 0.00( 0.02%) 0.0001 0.5968 0.0021 0.0047 0.4272 -0.0238 -0.0049 -0.6779 -0.0016 0.0033 -0.0010 0.0002 0.0001 -0.0120 -0.0121 0.0002 -0.0001 -0.0002 0.0002 -0.0181 -0.0042 -0.0155 -0.0071 0.0000 -0.0051 0.0097 0.0001 -0.0001 -0.0073 -0.0025 ( 49.35%) -0.7025* C 6 s( 35.40%)p 1.82( 64.55%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0000 0.5949 0.0093 0.0008 -0.3752 -0.0144 0.0040 0.7103 -0.0054 -0.0013 0.0041 0.0004 -0.0004 -0.0031 -0.0161 -0.0004 0.0002 0.0003 -0.0002 0.0034 -0.0062 0.0016 -0.0092 -0.0001 0.0046 -0.0089 0.0000 -0.0006 0.0046 -0.0017 334. (0.01373) BD*( 1) C 5 - H 10 ( 39.80%) 0.6309* C 5 s( 27.84%)p 2.59( 72.10%)d 0.00( 0.04%) f 0.00( 0.02%) 0.0004 -0.5274 -0.0129 0.0065 -0.4278 -0.0139 0.0013 -0.7333 -0.0068 0.0006 0.0043 -0.0013 -0.0005 -0.0133 -0.0106 -0.0006 0.0005 -0.0007 0.0006 0.0049 0.0059 0.0052 0.0034 -0.0001 0.0071 0.0114 -0.0001 0.0000 0.0040 0.0010 ( 60.20%) -0.7759* H 10 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.01%) -0.9997 -0.0012 -0.0010 0.0119 -0.0021 0.0187 -0.0042 -0.0002 -0.0007 -0.0083 -0.0003 0.0000 0.0046 0.0041 335. (0.01792) BD*( 1) C 6 - N 7 ( 59.34%) 0.7703* C 6 s( 29.02%)p 2.44( 70.94%)d 0.00( 0.04%) f 0.00( 0.00%) -0.0001 0.5381 -0.0256 -0.0030 0.8415 -0.0244 -0.0091 -0.0061 0.0003 0.0001 -0.0228 0.0068 0.0019 0.0001 -0.0002 0.0058 -0.0026 -0.0001 0.0001 -0.0128 0.0109 -0.0009 -0.0063 0.0009 -0.0047 0.0000 -0.0010 0.0000 0.0011 0.0000 ( 40.66%) -0.6377* N 7 s( 35.97%)p 1.77( 63.78%)d 0.01( 0.23%) f 0.00( 0.02%) 0.0001 0.5997 0.0085 0.0016 -0.7979 0.0116 0.0041 0.0049 0.0000 0.0000 0.0296 0.0013 -0.0038 -0.0005 -0.0001 -0.0191 0.0005 0.0001 0.0000 0.0339 0.0042 -0.0280 -0.0024 -0.0008 0.0098 -0.0001 -0.0032 0.0000 -0.0074 0.0001 336. (0.00711) BD*( 1) N 7 - H 8 ( 31.54%) 0.5616* N 7 s( 25.11%)p 2.97( 74.63%)d 0.01( 0.24%) f 0.00( 0.01%) 0.0003 -0.5011 0.0033 0.0015 -0.3823 0.0161 0.0006 0.7076 -0.0159 -0.0007 -0.3147 0.0017 0.0003 0.0065 0.0055 -0.0175 -0.0006 0.0389 0.0004 0.0235 0.0008 0.0002 0.0020 0.0068 0.0012 -0.0061 0.0008 0.0029 0.0024 0.0015 ( 68.46%) -0.8274* H 8 s( 99.94%)p 0.00( 0.06%)d 0.00( 0.01%) -0.9997 -0.0022 -0.0008 -0.0039 0.0088 0.0023 -0.0185 0.0008 0.0106 0.0031 -0.0024 0.0062 0.0031 0.0021 337. (0.00711) BD*( 1) N 7 - H 9 ( 31.52%) 0.5614* N 7 s( 25.11%)p 2.97( 74.63%)d 0.01( 0.24%) f 0.00( 0.01%) 0.0003 -0.5011 0.0032 0.0015 -0.3909 0.0163 0.0006 -0.7039 0.0158 0.0007 -0.3122 0.0016 0.0003 -0.0071 -0.0056 -0.0180 -0.0006 -0.0386 -0.0004 0.0234 0.0006 0.0004 0.0020 0.0068 0.0013 0.0061 0.0007 -0.0029 0.0024 -0.0016 ( 68.48%) -0.8275* H 9 s( 99.94%)p 0.00( 0.06%)d 0.00( 0.01%) -0.9997 -0.0022 -0.0008 -0.0040 0.0090 -0.0022 0.0184 0.0008 0.0105 -0.0032 -0.0025 -0.0062 0.0030 0.0022 338. (0.00646) BD*( 1) O 12 - H 13 ( 26.20%) 0.5119* O 12 s( 21.50%)p 3.65( 78.39%)d 0.00( 0.11%) f 0.00( 0.00%) -0.0002 0.4635 -0.0103 -0.0010 -0.3802 0.0230 -0.0020 -0.7991 0.0138 0.0029 -0.0059 0.0001 0.0000 0.0051 0.0051 0.0000 0.0001 0.0005 0.0001 -0.0266 -0.0050 -0.0167 -0.0014 0.0001 0.0019 0.0047 0.0000 0.0000 0.0028 -0.0031 ( 73.80%) -0.8591* H 13 s( 99.88%)p 0.00( 0.12%)d 0.00( 0.00%) 0.9994 -0.0027 0.0015 0.0107 0.0127 0.0108 0.0280 0.0001 0.0002 0.0028 0.0000 -0.0001 0.0056 0.0000 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 ======================================================================================== 2. BD ( 1) C 1 - C 6 90.1 58.6 -- -- -- 89.6 240.4 1.8 3. BD ( 2) C 1 - C 6 90.1 58.6 0.6 330.4 90.1 1.7 357.2 90.7 5. BD ( 1) C 2 - C 3 89.9 119.9 -- -- -- 90.1 296.6 3.3 6. BD ( 2) C 2 - C 3 89.9 119.9 0.2 6.0 90.0 179.7 174.5 90.0 7. BD ( 1) C 2 - H 14 89.8 239.8 89.8 238.5 1.2 -- -- -- 8. BD ( 1) C 3 - C 4 90.1 59.1 90.1 60.8 1.6 -- -- -- 9. BD ( 1) C 3 - O 12 89.7 176.9 89.7 179.8 2.9 -- -- -- 11. BD ( 2) C 4 - C 5 90.3 359.3 0.3 356.7 89.9 0.5 19.7 90.2 13. BD ( 1) C 5 - C 6 90.1 300.4 -- -- -- 89.7 118.7 1.7 15. BD ( 1) C 6 - N 7 92.9 359.6 91.0 359.6 1.9 -- -- -- 16. BD ( 1) N 7 - H 8 67.3 296.8 68.2 297.9 1.3 -- -- -- 17. BD ( 1) N 7 - H 9 67.5 62.6 68.4 61.4 1.3 -- -- -- 18. BD ( 1) O 12 - H 13 90.4 247.6 90.4 245.3 2.3 -- -- -- 27. LP ( 1) N 7 -- -- 165.2 359.3 -- -- -- -- 28. LP ( 1) O 12 -- -- 89.6 126.3 -- -- -- -- 29. LP ( 2) O 12 -- -- 0.5 294.4 -- -- -- -- 323. BD*( 2) C 1 - C 6 90.1 58.6 0.6 330.4 90.1 1.7 357.2 90.7 326. BD*( 2) C 2 - C 3 89.9 119.9 0.2 6.0 90.0 179.7 174.5 90.0 331. BD*( 2) C 4 - C 5 90.3 359.3 0.3 356.7 89.9 0.5 19.7 90.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 81. RY*( 2) C 3 0.92 2.99 0.047 1. BD ( 1) C 1 - C 2 / 83. RY*( 4) C 3 0.70 3.42 0.044 1. BD ( 1) C 1 - C 2 /155. RY*( 1) C 6 0.90 2.65 0.044 1. BD ( 1) C 1 - C 2 /156. RY*( 2) C 6 0.88 2.48 0.042 1. BD ( 1) C 1 - C 2 /158. RY*( 4) C 6 0.60 3.92 0.043 1. BD ( 1) C 1 - C 2 /322. BD*( 1) C 1 - C 6 2.39 1.38 0.051 1. BD ( 1) C 1 - C 2 /324. BD*( 1) C 1 - H 15 1.03 1.26 0.032 1. BD ( 1) C 1 - C 2 /325. BD*( 1) C 2 - C 3 2.14 1.39 0.049 1. BD ( 1) C 1 - C 2 /327. BD*( 1) C 2 - H 14 1.10 1.25 0.033 1. BD ( 1) C 1 - C 2 /329. BD*( 1) C 3 - O 12 5.02 1.21 0.069 1. BD ( 1) C 1 - C 2 /335. BD*( 1) C 6 - N 7 4.68 1.25 0.068 2. BD ( 1) C 1 - C 6 / 56. RY*( 2) C 2 2.05 2.62 0.066 2. BD ( 1) C 1 - C 6 / 57. RY*( 3) C 2 0.96 2.43 0.043 2. BD ( 1) C 1 - C 6 / 58. RY*( 4) C 2 0.71 2.04 0.034 2. BD ( 1) C 1 - C 6 / 59. RY*( 5) C 2 0.92 3.67 0.052 2. BD ( 1) C 1 - C 6 /130. RY*( 1) C 5 1.77 2.66 0.062 2. BD ( 1) C 1 - C 6 /131. RY*( 2) C 5 0.76 2.98 0.043 2. BD ( 1) C 1 - C 6 /134. RY*( 5) C 5 0.58 3.07 0.038 2. BD ( 1) C 1 - C 6 /139. RY*( 10) C 5 0.62 3.27 0.040 2. BD ( 1) C 1 - C 6 /158. RY*( 4) C 6 0.93 3.91 0.054 2. BD ( 1) C 1 - C 6 /181. RY*( 2) N 7 0.87 1.99 0.037 2. BD ( 1) C 1 - C 6 /183. RY*( 4) N 7 0.50 4.61 0.043 2. BD ( 1) C 1 - C 6 /309. RY*( 2) H 15 0.77 3.52 0.047 2. BD ( 1) C 1 - C 6 /321. BD*( 1) C 1 - C 2 2.38 1.38 0.051 2. BD ( 1) C 1 - C 6 /324. BD*( 1) C 1 - H 15 0.93 1.26 0.031 2. BD ( 1) C 1 - C 6 /327. BD*( 1) C 2 - H 14 2.96 1.25 0.054 2. BD ( 1) C 1 - C 6 /333. BD*( 1) C 5 - C 6 3.25 1.37 0.060 2. BD ( 1) C 1 - C 6 /334. BD*( 1) C 5 - H 10 2.96 1.26 0.055 2. BD ( 1) C 1 - C 6 /335. BD*( 1) C 6 - N 7 0.97 1.24 0.031 2. BD ( 1) C 1 - C 6 /337. BD*( 1) N 7 - H 9 1.93 1.26 0.044 3. BD ( 2) C 1 - C 6 / 58. RY*( 4) C 2 0.58 1.56 0.029 3. BD ( 2) C 1 - C 6 /180. RY*( 1) N 7 1.56 1.08 0.040 3. BD ( 2) C 1 - C 6 /326. BD*( 2) C 2 - C 3 29.08 0.35 0.091 3. BD ( 2) C 1 - C 6 /331. BD*( 2) C 4 - C 5 27.52 0.36 0.089 3. BD ( 2) C 1 - C 6 /337. BD*( 1) N 7 - H 9 0.80 0.78 0.025 4. BD ( 1) C 1 - H 15 / 55. RY*( 1) C 2 3.14 2.42 0.078 4. BD ( 1) C 1 - H 15 / 59. RY*( 5) C 2 1.25 3.48 0.059 4. BD ( 1) C 1 - H 15 /155. RY*( 1) C 6 2.78 2.45 0.074 4. BD ( 1) C 1 - H 15 /158. RY*( 4) C 6 2.14 3.72 0.080 4. BD ( 1) C 1 - H 15 /308. RY*( 1) H 15 0.76 1.79 0.033 4. BD ( 1) C 1 - H 15 /309. RY*( 2) H 15 1.18 3.33 0.056 4. BD ( 1) C 1 - H 15 /321. BD*( 1) C 1 - C 2 0.64 1.19 0.025 4. BD ( 1) C 1 - H 15 /325. BD*( 1) C 2 - C 3 4.88 1.19 0.068 4. BD ( 1) C 1 - H 15 /327. BD*( 1) C 2 - H 14 0.59 1.06 0.022 4. BD ( 1) C 1 - H 15 /333. BD*( 1) C 5 - C 6 5.36 1.18 0.071 4. BD ( 1) C 1 - H 15 /335. BD*( 1) C 6 - N 7 0.51 1.05 0.021 5. BD ( 1) C 2 - C 3 / 31. RY*( 2) C 1 3.02 2.92 0.084 5. BD ( 1) C 2 - C 3 / 32. RY*( 3) C 1 0.77 2.03 0.035 5. BD ( 1) C 2 - C 3 / 33. RY*( 4) C 1 1.20 2.99 0.054 5. BD ( 1) C 2 - C 3 / 59. RY*( 5) C 2 0.93 3.69 0.052 5. BD ( 1) C 2 - C 3 / 80. RY*( 1) C 3 0.53 2.22 0.031 5. BD ( 1) C 2 - C 3 /105. RY*( 1) C 4 1.89 2.57 0.062 5. BD ( 1) C 2 - C 3 /106. RY*( 2) C 4 0.86 2.46 0.041 5. BD ( 1) C 2 - C 3 /321. BD*( 1) C 1 - C 2 2.47 1.39 0.052 5. BD ( 1) C 2 - C 3 /324. BD*( 1) C 1 - H 15 2.84 1.27 0.054 5. BD ( 1) C 2 - C 3 /327. BD*( 1) C 2 - H 14 0.83 1.26 0.029 5. BD ( 1) C 2 - C 3 /328. BD*( 1) C 3 - C 4 3.40 1.39 0.061 5. BD ( 1) C 2 - C 3 /332. BD*( 1) C 4 - H 11 2.64 1.28 0.052 6. BD ( 2) C 2 - C 3 / 32. RY*( 3) C 1 0.74 1.54 0.033 6. BD ( 2) C 2 - C 3 /257. RY*( 1) O 12 1.22 1.25 0.038 6. BD ( 2) C 2 - C 3 /323. BD*( 2) C 1 - C 6 27.32 0.36 0.090 6. BD ( 2) C 2 - C 3 /331. BD*( 2) C 4 - C 5 27.48 0.36 0.090 7. BD ( 1) C 2 - H 14 / 30. RY*( 1) C 1 3.18 2.42 0.079 7. BD ( 1) C 2 - H 14 / 32. RY*( 3) C 1 0.70 1.84 0.032 7. BD ( 1) C 2 - H 14 / 33. RY*( 4) C 1 0.59 2.80 0.036 7. BD ( 1) C 2 - H 14 / 34. RY*( 5) C 1 0.85 2.92 0.045 7. BD ( 1) C 2 - H 14 / 80. RY*( 1) C 3 1.37 2.03 0.047 7. BD ( 1) C 2 - H 14 / 81. RY*( 2) C 3 0.64 2.81 0.038 7. BD ( 1) C 2 - H 14 /295. RY*( 1) H 14 0.57 1.52 0.026 7. BD ( 1) C 2 - H 14 /321. BD*( 1) C 1 - C 2 0.71 1.20 0.026 7. BD ( 1) C 2 - H 14 /322. BD*( 1) C 1 - C 6 4.74 1.20 0.067 7. BD ( 1) C 2 - H 14 /324. BD*( 1) C 1 - H 15 0.59 1.08 0.023 7. BD ( 1) C 2 - H 14 /328. BD*( 1) C 3 - C 4 4.87 1.20 0.068 7. BD ( 1) C 2 - H 14 /329. BD*( 1) C 3 - O 12 0.86 1.02 0.026 8. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 1.63 2.61 0.058 8. BD ( 1) C 3 - C 4 / 56. RY*( 2) C 2 1.02 2.62 0.046 8. BD ( 1) C 3 - C 4 / 83. RY*( 4) C 3 0.77 3.41 0.046 8. BD ( 1) C 3 - C 4 /109. RY*( 5) C 4 0.94 3.60 0.052 8. BD ( 1) C 3 - C 4 /131. RY*( 2) C 5 3.17 2.98 0.087 8. BD ( 1) C 3 - C 4 /132. RY*( 3) C 5 0.84 2.49 0.041 8. BD ( 1) C 3 - C 4 /133. RY*( 4) C 5 0.78 2.59 0.040 8. BD ( 1) C 3 - C 4 /249. RY*( 6) H 11 0.69 5.15 0.054 8. BD ( 1) C 3 - C 4 /325. BD*( 1) C 2 - C 3 3.25 1.38 0.060 8. BD ( 1) C 3 - C 4 /327. BD*( 1) C 2 - H 14 3.02 1.25 0.055 8. BD ( 1) C 3 - C 4 /330. BD*( 1) C 4 - C 5 2.14 1.39 0.049 8. BD ( 1) C 3 - C 4 /332. BD*( 1) C 4 - H 11 0.83 1.27 0.029 8. BD ( 1) C 3 - C 4 /334. BD*( 1) C 5 - H 10 2.96 1.26 0.055 8. BD ( 1) C 3 - C 4 /338. BD*( 1) O 12 - H 13 1.88 1.27 0.044 9. BD ( 1) C 3 - O 12 / 55. RY*( 1) C 2 0.65 2.82 0.038 9. BD ( 1) C 3 - O 12 / 80. RY*( 1) C 3 0.50 2.42 0.031 9. BD ( 1) C 3 - O 12 /105. RY*( 1) C 4 0.71 2.78 0.040 9. BD ( 1) C 3 - O 12 /321. BD*( 1) C 1 - C 2 1.59 1.59 0.045 9. BD ( 1) C 3 - O 12 /325. BD*( 1) C 2 - C 3 0.77 1.60 0.032 9. BD ( 1) C 3 - O 12 /328. BD*( 1) C 3 - C 4 0.58 1.59 0.027 9. BD ( 1) C 3 - O 12 /330. BD*( 1) C 4 - C 5 1.73 1.61 0.047 10. BD ( 1) C 4 - C 5 / 80. RY*( 1) C 3 1.37 2.21 0.049 10. BD ( 1) C 4 - C 5 / 83. RY*( 4) C 3 0.65 3.42 0.042 10. BD ( 1) C 4 - C 5 /155. RY*( 1) C 6 0.86 2.65 0.043 10. BD ( 1) C 4 - C 5 /156. RY*( 2) C 6 0.96 2.48 0.044 10. BD ( 1) C 4 - C 5 /158. RY*( 4) C 6 0.53 3.92 0.041 10. BD ( 1) C 4 - C 5 /328. BD*( 1) C 3 - C 4 1.87 1.38 0.045 10. BD ( 1) C 4 - C 5 /329. BD*( 1) C 3 - O 12 4.37 1.21 0.065 10. BD ( 1) C 4 - C 5 /332. BD*( 1) C 4 - H 11 1.08 1.27 0.033 10. BD ( 1) C 4 - C 5 /333. BD*( 1) C 5 - C 6 2.37 1.38 0.051 10. BD ( 1) C 4 - C 5 /334. BD*( 1) C 5 - H 10 1.04 1.27 0.032 10. BD ( 1) C 4 - C 5 /335. BD*( 1) C 6 - N 7 4.61 1.25 0.068 11. BD ( 2) C 4 - C 5 / 84. RY*( 5) C 3 0.72 1.13 0.027 11. BD ( 2) C 4 - C 5 /323. BD*( 2) C 1 - C 6 26.87 0.36 0.090 11. BD ( 2) C 4 - C 5 /326. BD*( 2) C 2 - C 3 26.80 0.35 0.089 12. BD ( 1) C 4 - H 11 / 81. RY*( 2) C 3 1.72 2.79 0.062 12. BD ( 1) C 4 - H 11 /130. RY*( 1) C 5 3.44 2.47 0.083 12. BD ( 1) C 4 - H 11 /132. RY*( 3) C 5 0.91 2.30 0.041 12. BD ( 1) C 4 - H 11 /134. RY*( 5) C 5 1.02 2.87 0.049 12. BD ( 1) C 4 - H 11 /244. RY*( 1) H 11 0.68 1.47 0.029 12. BD ( 1) C 4 - H 11 /245. RY*( 2) H 11 0.52 3.25 0.037 12. BD ( 1) C 4 - H 11 /249. RY*( 6) H 11 0.54 4.96 0.046 12. BD ( 1) C 4 - H 11 /325. BD*( 1) C 2 - C 3 4.94 1.19 0.068 12. BD ( 1) C 4 - H 11 /329. BD*( 1) C 3 - O 12 0.99 1.01 0.028 12. BD ( 1) C 4 - H 11 /330. BD*( 1) C 4 - C 5 0.71 1.20 0.026 12. BD ( 1) C 4 - H 11 /333. BD*( 1) C 5 - C 6 4.95 1.18 0.068 12. BD ( 1) C 4 - H 11 /334. BD*( 1) C 5 - H 10 0.65 1.07 0.024 13. BD ( 1) C 5 - C 6 / 30. RY*( 1) C 1 1.56 2.59 0.057 13. BD ( 1) C 5 - C 6 / 31. RY*( 2) C 1 1.02 2.91 0.049 13. BD ( 1) C 5 - C 6 / 34. RY*( 5) C 1 0.66 3.10 0.041 13. BD ( 1) C 5 - C 6 /106. RY*( 2) C 4 2.34 2.45 0.068 13. BD ( 1) C 5 - C 6 /109. RY*( 5) C 4 1.07 3.60 0.056 13. BD ( 1) C 5 - C 6 /158. RY*( 4) C 6 0.80 3.91 0.050 13. BD ( 1) C 5 - C 6 /181. RY*( 2) N 7 0.87 1.99 0.037 13. BD ( 1) C 5 - C 6 /232. RY*( 2) H 10 0.77 3.52 0.047 13. BD ( 1) C 5 - C 6 /322. BD*( 1) C 1 - C 6 3.28 1.37 0.060 13. BD ( 1) C 5 - C 6 /324. BD*( 1) C 1 - H 15 3.06 1.25 0.055 13. BD ( 1) C 5 - C 6 /330. BD*( 1) C 4 - C 5 2.33 1.39 0.051 13. BD ( 1) C 5 - C 6 /332. BD*( 1) C 4 - H 11 2.88 1.26 0.054 13. BD ( 1) C 5 - C 6 /334. BD*( 1) C 5 - H 10 0.87 1.26 0.030 13. BD ( 1) C 5 - C 6 /335. BD*( 1) C 6 - N 7 0.95 1.24 0.031 13. BD ( 1) C 5 - C 6 /336. BD*( 1) N 7 - H 8 1.96 1.26 0.045 14. BD ( 1) C 5 - H 10 /105. RY*( 1) C 4 3.02 2.37 0.076 14. BD ( 1) C 5 - H 10 /109. RY*( 5) C 4 1.43 3.41 0.063 14. BD ( 1) C 5 - H 10 /155. RY*( 1) C 6 2.56 2.45 0.071 14. BD ( 1) C 5 - H 10 /158. RY*( 4) C 6 2.27 3.72 0.082 14. BD ( 1) C 5 - H 10 /231. RY*( 1) H 10 0.67 1.81 0.031 14. BD ( 1) C 5 - H 10 /232. RY*( 2) H 10 1.17 3.33 0.056 14. BD ( 1) C 5 - H 10 /244. RY*( 1) H 11 0.56 1.47 0.026 14. BD ( 1) C 5 - H 10 /322. BD*( 1) C 1 - C 6 5.36 1.19 0.071 14. BD ( 1) C 5 - H 10 /328. BD*( 1) C 3 - C 4 4.83 1.19 0.068 14. BD ( 1) C 5 - H 10 /330. BD*( 1) C 4 - C 5 0.68 1.20 0.026 14. BD ( 1) C 5 - H 10 /332. BD*( 1) C 4 - H 11 0.58 1.07 0.022 14. BD ( 1) C 5 - H 10 /335. BD*( 1) C 6 - N 7 0.51 1.05 0.021 15. BD ( 1) C 6 - N 7 / 30. RY*( 1) C 1 0.73 2.69 0.040 15. BD ( 1) C 6 - N 7 /130. RY*( 1) C 5 0.72 2.76 0.040 15. BD ( 1) C 6 - N 7 /321. BD*( 1) C 1 - C 2 2.10 1.47 0.050 15. BD ( 1) C 6 - N 7 /322. BD*( 1) C 1 - C 6 1.28 1.47 0.039 15. BD ( 1) C 6 - N 7 /330. BD*( 1) C 4 - C 5 2.04 1.49 0.049 15. BD ( 1) C 6 - N 7 /333. BD*( 1) C 5 - C 6 1.24 1.47 0.038 16. BD ( 1) N 7 - H 8 /156. RY*( 2) C 6 1.26 2.41 0.049 16. BD ( 1) N 7 - H 8 /157. RY*( 3) C 6 1.02 2.19 0.042 16. BD ( 1) N 7 - H 8 /323. BD*( 2) C 1 - C 6 0.63 0.78 0.022 16. BD ( 1) N 7 - H 8 /333. BD*( 1) C 5 - C 6 5.30 1.31 0.075 17. BD ( 1) N 7 - H 9 /156. RY*( 2) C 6 1.26 2.41 0.049 17. BD ( 1) N 7 - H 9 /157. RY*( 3) C 6 0.82 2.19 0.038 17. BD ( 1) N 7 - H 9 /322. BD*( 1) C 1 - C 6 5.32 1.32 0.075 17. BD ( 1) N 7 - H 9 /323. BD*( 2) C 1 - C 6 0.74 0.78 0.024 18. BD ( 1) O 12 - H 13 / 80. RY*( 1) C 3 1.68 2.26 0.055 18. BD ( 1) O 12 - H 13 /328. BD*( 1) C 3 - C 4 5.92 1.43 0.082 19. CR ( 1) C 1 / 56. RY*( 2) C 2 0.56 12.24 0.074 19. CR ( 1) C 1 /156. RY*( 2) C 6 1.23 12.09 0.109 19. CR ( 1) C 1 /325. BD*( 1) C 2 - C 3 0.85 11.00 0.087 19. CR ( 1) C 1 /327. BD*( 1) C 2 - H 14 0.51 10.87 0.066 19. CR ( 1) C 1 /333. BD*( 1) C 5 - C 6 0.99 10.99 0.094 19. CR ( 1) C 1 /335. BD*( 1) C 6 - N 7 0.98 10.86 0.093 20. CR ( 1) C 2 / 31. RY*( 2) C 1 0.85 12.53 0.092 20. CR ( 1) C 2 / 80. RY*( 1) C 3 1.74 11.83 0.128 20. CR ( 1) C 2 / 83. RY*( 4) C 3 0.59 13.03 0.078 20. CR ( 1) C 2 /322. BD*( 1) C 1 - C 6 0.94 11.00 0.091 20. CR ( 1) C 2 /328. BD*( 1) C 3 - C 4 1.03 11.00 0.095 20. CR ( 1) C 2 /329. BD*( 1) C 3 - O 12 0.94 10.82 0.090 21. CR ( 1) C 3 / 56. RY*( 2) C 2 1.34 12.31 0.114 21. CR ( 1) C 3 /106. RY*( 2) C 4 1.31 12.13 0.113 21. CR ( 1) C 3 /321. BD*( 1) C 1 - C 2 0.84 11.06 0.086 21. CR ( 1) C 3 /325. BD*( 1) C 2 - C 3 0.79 11.06 0.084 21. CR ( 1) C 3 /328. BD*( 1) C 3 - C 4 0.83 11.06 0.086 21. CR ( 1) C 3 /329. BD*( 1) C 3 - O 12 1.71 10.88 0.122 21. CR ( 1) C 3 /330. BD*( 1) C 4 - C 5 0.82 11.07 0.085 22. CR ( 1) C 4 / 81. RY*( 2) C 3 1.77 12.60 0.133 22. CR ( 1) C 4 /131. RY*( 2) C 5 0.80 12.59 0.090 22. CR ( 1) C 4 /325. BD*( 1) C 2 - C 3 1.12 10.99 0.100 22. CR ( 1) C 4 /329. BD*( 1) C 3 - O 12 0.79 10.81 0.083 22. CR ( 1) C 4 /333. BD*( 1) C 5 - C 6 0.98 10.99 0.093 23. CR ( 1) C 5 /105. RY*( 1) C 4 0.55 12.18 0.073 23. CR ( 1) C 5 /106. RY*( 2) C 4 0.70 12.07 0.082 23. CR ( 1) C 5 /156. RY*( 2) C 6 1.22 12.09 0.108 23. CR ( 1) C 5 /322. BD*( 1) C 1 - C 6 0.98 10.99 0.093 23. CR ( 1) C 5 /328. BD*( 1) C 3 - C 4 0.82 10.99 0.085 23. CR ( 1) C 5 /335. BD*( 1) C 6 - N 7 0.97 10.86 0.092 24. CR ( 1) C 6 / 31. RY*( 2) C 1 1.09 12.57 0.104 24. CR ( 1) C 6 /131. RY*( 2) C 5 1.05 12.64 0.103 24. CR ( 1) C 6 /321. BD*( 1) C 1 - C 2 0.87 11.04 0.087 24. CR ( 1) C 6 /322. BD*( 1) C 1 - C 6 0.57 11.04 0.071 24. CR ( 1) C 6 /330. BD*( 1) C 4 - C 5 0.84 11.05 0.086 24. CR ( 1) C 6 /333. BD*( 1) C 5 - C 6 0.53 11.03 0.069 25. CR ( 1) N 7 /155. RY*( 1) C 6 0.83 16.44 0.104 25. CR ( 1) N 7 /157. RY*( 3) C 6 0.67 16.05 0.092 25. CR ( 1) N 7 /161. RY*( 7) C 6 0.96 16.16 0.111 25. CR ( 1) N 7 /322. BD*( 1) C 1 - C 6 0.74 15.18 0.095 25. CR ( 1) N 7 /333. BD*( 1) C 5 - C 6 0.73 15.17 0.095 26. CR ( 1) O 12 / 80. RY*( 1) C 3 1.72 20.87 0.169 26. CR ( 1) O 12 / 83. RY*( 4) C 3 0.52 22.07 0.096 26. CR ( 1) O 12 /285. RY*( 4) H 13 0.63 21.64 0.105 26. CR ( 1) O 12 /325. BD*( 1) C 2 - C 3 0.76 20.04 0.111 27. LP ( 1) N 7 /159. RY*( 5) C 6 1.35 2.52 0.054 27. LP ( 1) N 7 /206. RY*( 2) H 8 0.99 2.05 0.041 27. LP ( 1) N 7 /219. RY*( 2) H 9 0.98 2.10 0.042 27. LP ( 1) N 7 /323. BD*( 2) C 1 - C 6 27.44 0.43 0.105 28. LP ( 1) O 12 / 80. RY*( 1) C 3 3.08 2.14 0.073 28. LP ( 1) O 12 / 83. RY*( 4) C 3 0.62 3.34 0.041 28. LP ( 1) O 12 /283. RY*( 2) H 13 1.21 2.63 0.051 28. LP ( 1) O 12 /325. BD*( 1) C 2 - C 3 8.20 1.31 0.093 29. LP ( 2) O 12 / 82. RY*( 3) C 3 2.34 2.58 0.071 29. LP ( 2) O 12 /282. RY*( 1) H 13 2.89 1.93 0.068 29. LP ( 2) O 12 /326. BD*( 2) C 2 - C 3 30.38 0.45 0.113 323. BD*( 2) C 1 - C 6 / 32. RY*( 3) C 1 0.93 1.18 0.066 323. BD*( 2) C 1 - C 6 /180. RY*( 1) N 7 0.72 0.73 0.046 323. BD*( 2) C 1 - C 6 /336. BD*( 1) N 7 - H 8 0.50 0.43 0.029 326. BD*( 2) C 2 - C 3 / 58. RY*( 4) C 2 0.62 1.21 0.055 326. BD*( 2) C 2 - C 3 / 84. RY*( 5) C 3 1.72 0.77 0.073 326. BD*( 2) C 2 - C 3 /257. RY*( 1) O 12 0.52 0.89 0.044 331. BD*( 2) C 4 - C 5 /107. RY*( 3) C 4 0.56 1.51 0.061 331. BD*( 2) C 4 - C 5 /108. RY*( 4) C 4 0.51 1.54 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7NO) 1. BD ( 1) C 1 - C 2 1.97689 -0.77582 329(v),335(v),322(g),325(g) 327(g),324(g),81(v),155(v) 156(v),83(v),158(v) 2. BD ( 1) C 1 - C 6 1.97608 -0.77064 333(g),334(v),327(v),321(g) 56(v),337(v),130(v),335(g) 57(v),158(g),324(g),59(v) 181(v),309(v),131(v),58(v) 139(v),134(v),183(v) 3. BD ( 2) C 1 - C 6 1.65637 -0.28926 326(v),331(v),180(v),337(v) 58(v) 4. BD ( 1) C 1 - H 15 1.97555 -0.58029 333(v),325(v),55(v),155(v) 158(v),59(v),309(g),308(g) 321(g),327(v),335(v) 5. BD ( 1) C 2 - C 3 1.98157 -0.78152 328(g),31(v),324(v),332(v) 321(g),105(v),33(v),59(g) 106(v),327(g),32(v),80(g) 6. BD ( 2) C 2 - C 3 1.67139 -0.29638 323(v),331(v),257(v),32(v) 7. BD ( 1) C 2 - H 14 1.97610 -0.58927 328(v),322(v),30(v),80(v) 34(v),329(v),321(g),32(v) 81(v),324(v),33(v),295(g) 8. BD ( 1) C 3 - C 4 1.97707 -0.77124 325(g),131(v),327(v),334(v) 330(g),338(v),55(v),56(v) 109(g),132(v),332(g),133(v) 83(g),249(v) 9. BD ( 1) C 3 - O 12 1.99356 -0.98626 330(v),321(v),325(g),105(v) 55(v),328(g),80(g) 10. BD ( 1) C 4 - C 5 1.97786 -0.77574 335(v),329(v),333(g),328(g) 80(v),332(g),334(g),156(v) 155(v),83(v),158(v) 11. BD ( 2) C 4 - C 5 1.72266 -0.29219 323(v),326(v),84(v) 12. BD ( 1) C 4 - H 11 1.97551 -0.57785 333(v),325(v),130(v),81(v) 134(v),329(v),132(v),330(g) 244(g),334(v),249(g),245(g) 13. BD ( 1) C 5 - C 6 1.97615 -0.76764 322(g),324(v),332(v),106(v) 330(g),336(v),30(v),109(v) 31(v),335(g),181(v),334(g) 158(g),232(v),34(v) 14. BD ( 1) C 5 - H 10 1.97564 -0.57871 322(v),328(v),105(v),155(v) 158(v),109(v),232(g),330(g) 231(g),332(v),244(r),335(v) 15. BD ( 1) C 6 - N 7 1.99068 -0.86621 321(v),330(v),322(g),333(g) 30(v),130(v) 16. BD ( 1) N 7 - H 8 1.98665 -0.71106 333(v),156(v),157(v),323(v) 17. BD ( 1) N 7 - H 9 1.98663 -0.71087 322(v),156(v),323(v),157(v) 18. BD ( 1) O 12 - H 13 1.98770 -0.82184 328(v),80(v) 19. CR ( 1) C 1 1.99918 -10.38646 156(v),333(v),335(v),325(v) 56(v),327(v) 20. CR ( 1) C 2 1.99916 -10.38930 80(v),328(v),322(v),329(v) 31(v),83(v) 21. CR ( 1) C 3 1.99886 -10.45451 329(g),56(v),106(v),328(g) 321(v),330(v),325(g) 22. CR ( 1) C 4 1.99917 -10.38308 81(v),325(v),333(v),131(v) 329(v) 23. CR ( 1) C 5 1.99918 -10.38547 156(v),322(v),335(v),328(v) 106(v),105(v) 24. CR ( 1) C 6 1.99909 -10.42946 31(v),131(v),321(v),330(v) 322(g),333(g) 25. CR ( 1) N 7 1.99955 -14.56937 161(v),155(v),322(v),333(v) 157(v) 26. CR ( 1) O 12 1.99980 -19.43015 80(v),325(v),285(v),83(v) 27. LP ( 1) N 7 1.88402 -0.36742 323(v),159(v),206(v),219(v) 28. LP ( 1) O 12 1.97933 -0.69931 325(v),80(v),283(v),83(v) 29. LP ( 2) O 12 1.90007 -0.39190 326(v),282(v),82(v) 30. RY*( 1) C 1 0.00485 1.82715 31. RY*( 2) C 1 0.00196 2.13986 32. RY*( 3) C 1 0.00128 1.24702 33. RY*( 4) C 1 0.00121 2.21096 34. RY*( 5) C 1 0.00057 2.33492 35. RY*( 6) C 1 0.00037 3.05593 36. RY*( 7) C 1 0.00028 1.49384 37. RY*( 8) C 1 0.00017 1.80145 38. RY*( 9) C 1 0.00013 3.12594 39. RY*( 10) C 1 0.00011 2.43909 40. RY*( 11) C 1 0.00007 2.66307 41. RY*( 12) C 1 0.00004 3.63965 42. RY*( 13) C 1 0.00002 1.88302 43. RY*( 14) C 1 0.00002 3.99716 44. RY*( 15) C 1 0.00001 3.30605 45. RY*( 16) C 1 0.00001 3.47904 46. RY*( 17) C 1 0.00000 2.22796 47. RY*( 18) C 1 0.00000 4.23697 48. RY*( 19) C 1 0.00000 3.17598 49. RY*( 20) C 1 0.00000 3.35938 50. RY*( 21) C 1 0.00000 3.40535 51. RY*( 22) C 1 0.00000 3.38218 52. RY*( 23) C 1 0.00000 3.19872 53. RY*( 24) C 1 0.00000 5.22685 54. RY*( 25) C 1 0.00000 3.30929 55. RY*( 1) C 2 0.00457 1.83685 56. RY*( 2) C 2 0.00184 1.85094 57. RY*( 3) C 2 0.00119 1.65524 58. RY*( 4) C 2 0.00115 1.27015 59. RY*( 5) C 2 0.00058 2.90368 60. RY*( 6) C 2 0.00049 1.89444 61. RY*( 7) C 2 0.00032 2.40461 62. RY*( 8) C 2 0.00030 2.31781 63. RY*( 9) C 2 0.00010 2.77058 64. RY*( 10) C 2 0.00008 2.25850 65. RY*( 11) C 2 0.00005 2.27777 66. RY*( 12) C 2 0.00002 3.61692 67. RY*( 13) C 2 0.00000 2.25286 68. RY*( 14) C 2 0.00001 2.54034 69. RY*( 15) C 2 0.00001 3.71747 70. RY*( 16) C 2 0.00001 3.66302 71. RY*( 17) C 2 0.00001 3.58753 72. RY*( 18) C 2 0.00000 3.72304 73. RY*( 19) C 2 0.00000 3.21485 74. RY*( 20) C 2 0.00000 3.56433 75. RY*( 21) C 2 0.00000 3.43173 76. RY*( 22) C 2 0.00000 3.29766 77. RY*( 23) C 2 0.00000 3.39106 78. RY*( 24) C 2 0.00000 4.45961 79. RY*( 25) C 2 0.00001 2.26687 80. RY*( 1) C 3 0.00536 1.43850 81. RY*( 2) C 3 0.00265 2.21713 82. RY*( 3) C 3 0.00213 2.19235 83. RY*( 4) C 3 0.00102 2.64355 84. RY*( 5) C 3 0.00095 0.83495 85. RY*( 6) C 3 0.00056 3.65764 86. RY*( 7) C 3 0.00048 2.71154 87. RY*( 8) C 3 0.00019 2.86591 88. RY*( 9) C 3 0.00012 4.11905 89. RY*( 10) C 3 0.00012 3.68660 90. RY*( 11) C 3 0.00006 3.49685 91. RY*( 12) C 3 0.00003 4.03603 92. RY*( 13) C 3 0.00002 3.09629 93. RY*( 14) C 3 0.00001 3.61183 94. RY*( 15) C 3 0.00002 3.37121 95. RY*( 16) C 3 0.00000 2.83148 96. RY*( 17) C 3 0.00001 2.16155 97. RY*( 18) C 3 0.00000 2.49471 98. RY*( 19) C 3 0.00000 3.34787 99. RY*( 20) C 3 0.00000 3.71802 100. RY*( 21) C 3 0.00001 3.95906 101. RY*( 22) C 3 0.00000 3.40360 102. RY*( 23) C 3 0.00000 3.52939 103. RY*( 24) C 3 0.00000 4.53115 104. RY*( 25) C 3 0.00000 4.61567 105. RY*( 1) C 4 0.00488 1.79207 106. RY*( 2) C 4 0.00218 1.68023 107. RY*( 3) C 4 0.00130 1.57448 108. RY*( 4) C 4 0.00125 1.60346 109. RY*( 5) C 4 0.00076 2.83196 110. RY*( 6) C 4 0.00059 1.11187 111. RY*( 7) C 4 0.00035 3.23733 112. RY*( 8) C 4 0.00028 2.04709 113. RY*( 9) C 4 0.00008 2.74622 114. RY*( 10) C 4 0.00008 2.27620 115. RY*( 11) C 4 0.00005 3.39142 116. RY*( 12) C 4 0.00003 1.24846 117. RY*( 13) C 4 0.00001 3.42218 118. RY*( 14) C 4 0.00001 3.10307 119. RY*( 15) C 4 0.00000 2.22225 120. RY*( 16) C 4 0.00001 3.77280 121. RY*( 17) C 4 0.00000 3.32133 122. RY*( 18) C 4 0.00001 3.84920 123. RY*( 19) C 4 0.00000 3.22165 124. RY*( 20) C 4 0.00000 3.62941 125. RY*( 21) C 4 0.00000 3.47314 126. RY*( 22) C 4 0.00000 3.36867 127. RY*( 23) C 4 0.00000 3.44076 128. RY*( 24) C 4 0.00001 4.46490 129. RY*( 25) C 4 0.00001 3.49264 130. RY*( 1) C 5 0.00486 1.88947 131. RY*( 2) C 5 0.00184 2.20852 132. RY*( 3) C 5 0.00114 1.72139 133. RY*( 4) C 5 0.00110 1.82224 134. RY*( 5) C 5 0.00060 2.29704 135. RY*( 6) C 5 0.00035 3.20020 136. RY*( 7) C 5 0.00027 1.48363 137. RY*( 8) C 5 0.00016 1.84677 138. RY*( 9) C 5 0.00011 3.02216 139. RY*( 10) C 5 0.00011 2.49904 140. RY*( 11) C 5 0.00007 2.68903 141. RY*( 12) C 5 0.00004 3.68518 142. RY*( 13) C 5 0.00002 3.67884 143. RY*( 14) C 5 0.00000 2.68464 144. RY*( 15) C 5 0.00001 3.36234 145. RY*( 16) C 5 0.00000 2.20413 146. RY*( 17) C 5 0.00001 3.14328 147. RY*( 18) C 5 0.00000 4.62453 148. RY*( 19) C 5 0.00000 3.31894 149. RY*( 20) C 5 0.00000 3.43292 150. RY*( 21) C 5 0.00000 3.38928 151. RY*( 22) C 5 0.00000 3.33903 152. RY*( 23) C 5 0.00000 3.46022 153. RY*( 24) C 5 0.00000 4.80947 154. RY*( 25) C 5 0.00001 2.41755 155. RY*( 1) C 6 0.00518 1.87150 156. RY*( 2) C 6 0.00322 1.70049 157. RY*( 3) C 6 0.00216 1.47678 158. RY*( 4) C 6 0.00201 3.14186 159. RY*( 5) C 6 0.00116 2.14859 160. RY*( 6) C 6 0.00096 1.71812 161. RY*( 7) C 6 0.00054 1.59099 162. RY*( 8) C 6 0.00038 3.27045 163. RY*( 9) C 6 0.00016 2.76523 164. RY*( 10) C 6 0.00013 2.65663 165. RY*( 11) C 6 0.00008 4.26633 166. RY*( 12) C 6 0.00005 3.54636 167. RY*( 13) C 6 0.00002 3.01856 168. RY*( 14) C 6 0.00002 2.94821 169. RY*( 15) C 6 0.00003 3.45584 170. RY*( 16) C 6 0.00000 1.54081 171. RY*( 17) C 6 0.00000 2.40147 172. RY*( 18) C 6 0.00000 4.27544 173. RY*( 19) C 6 0.00000 3.43554 174. RY*( 20) C 6 0.00000 3.48940 175. RY*( 21) C 6 0.00001 3.68665 176. RY*( 22) C 6 0.00000 3.56568 177. RY*( 23) C 6 0.00000 3.58695 178. RY*( 24) C 6 0.00000 4.42256 179. RY*( 25) C 6 0.00000 2.24580 180. RY*( 1) N 7 0.00267 0.79191 181. RY*( 2) N 7 0.00147 1.22086 182. RY*( 3) N 7 0.00029 2.09550 183. RY*( 4) N 7 0.00026 3.83841 184. RY*( 5) N 7 0.00012 1.14533 185. RY*( 6) N 7 0.00008 1.75173 186. RY*( 7) N 7 0.00008 2.32991 187. RY*( 8) N 7 0.00002 4.28664 188. RY*( 9) N 7 0.00000 2.36681 189. RY*( 10) N 7 0.00000 4.70719 190. RY*( 11) N 7 0.00001 1.47946 191. RY*( 12) N 7 0.00000 4.68190 192. RY*( 13) N 7 0.00000 8.42452 193. RY*( 14) N 7 0.00000 4.97065 194. RY*( 15) N 7 0.00001 1.67680 195. RY*( 16) N 7 0.00000 5.06360 196. RY*( 17) N 7 0.00000 3.45714 197. RY*( 18) N 7 0.00000 4.69803 198. RY*( 19) N 7 0.00000 4.49900 199. RY*( 20) N 7 0.00000 4.40682 200. RY*( 21) N 7 0.00000 4.61772 201. RY*( 22) N 7 0.00000 4.86492 202. RY*( 23) N 7 0.00000 4.92802 203. RY*( 24) N 7 0.00001 5.07482 204. RY*( 25) N 7 0.00000 4.63589 205. RY*( 1) H 8 0.00081 1.19995 206. RY*( 2) H 8 0.00074 1.68672 207. RY*( 3) H 8 0.00026 2.02901 208. RY*( 4) H 8 0.00013 1.87399 209. RY*( 5) H 8 0.00006 3.60332 210. RY*( 6) H 8 0.00000 3.93751 211. RY*( 7) H 8 0.00001 4.36065 212. RY*( 8) H 8 0.00000 3.47402 213. RY*( 9) H 8 0.00001 4.38822 214. RY*( 10) H 8 0.00001 3.86961 215. RY*( 11) H 8 0.00000 4.23614 216. RY*( 12) H 8 0.00001 4.15321 217. RY*( 13) H 8 0.00001 3.82759 218. RY*( 1) H 9 0.00082 1.16060 219. RY*( 2) H 9 0.00074 1.72823 220. RY*( 3) H 9 0.00026 2.02575 221. RY*( 4) H 9 0.00013 1.88025 222. RY*( 5) H 9 0.00006 3.60669 223. RY*( 6) H 9 0.00000 3.93156 224. RY*( 7) H 9 0.00001 4.35123 225. RY*( 8) H 9 0.00000 3.47420 226. RY*( 9) H 9 0.00001 4.39331 227. RY*( 10) H 9 0.00001 3.87765 228. RY*( 11) H 9 0.00000 4.22888 229. RY*( 12) H 9 0.00001 4.16206 230. RY*( 13) H 9 0.00001 3.82641 231. RY*( 1) H 10 0.00086 1.23490 232. RY*( 2) H 10 0.00024 2.75068 233. RY*( 3) H 10 0.00020 1.84155 234. RY*( 4) H 10 0.00009 2.21873 235. RY*( 5) H 10 0.00005 4.50825 236. RY*( 6) H 10 0.00003 3.17791 237. RY*( 7) H 10 0.00001 4.22762 238. RY*( 8) H 10 0.00001 4.01684 239. RY*( 9) H 10 0.00001 4.52315 240. RY*( 10) H 10 0.00001 3.68709 241. RY*( 11) H 10 0.00001 3.86316 242. RY*( 12) H 10 0.00000 4.24128 243. RY*( 13) H 10 0.00000 3.56333 244. RY*( 1) H 11 0.00090 0.89624 245. RY*( 2) H 11 0.00023 2.67222 246. RY*( 3) H 11 0.00020 1.78221 247. RY*( 4) H 11 0.00012 2.08671 248. RY*( 5) H 11 0.00005 4.32122 249. RY*( 6) H 11 0.00002 4.38094 250. RY*( 7) H 11 0.00001 3.66667 251. RY*( 8) H 11 0.00001 3.79769 252. RY*( 9) H 11 0.00002 3.92719 253. RY*( 10) H 11 0.00000 4.14892 254. RY*( 11) H 11 0.00001 3.87286 255. RY*( 12) H 11 0.00000 3.57108 256. RY*( 13) H 11 0.00000 4.21054 257. RY*( 1) O 12 0.00178 0.95519 258. RY*( 2) O 12 0.00116 1.34211 259. RY*( 3) O 12 0.00016 2.81712 260. RY*( 4) O 12 0.00007 3.17511 261. RY*( 5) O 12 0.00004 3.05038 262. RY*( 6) O 12 0.00004 2.55928 263. RY*( 7) O 12 0.00003 3.49433 264. RY*( 8) O 12 0.00000 3.90322 265. RY*( 9) O 12 0.00000 9.44686 266. RY*( 10) O 12 0.00000 5.92866 267. RY*( 11) O 12 0.00000 2.27387 268. RY*( 12) O 12 0.00000 6.31947 269. RY*( 13) O 12 0.00000 4.49563 270. RY*( 14) O 12 0.00000 6.10496 271. RY*( 15) O 12 0.00000 2.35837 272. RY*( 16) O 12 0.00000 6.67980 273. RY*( 17) O 12 0.00000 3.82520 274. RY*( 18) O 12 0.00000 6.51136 275. RY*( 19) O 12 0.00000 5.50629 276. RY*( 20) O 12 0.00000 5.32675 277. RY*( 21) O 12 0.00000 5.54246 278. RY*( 22) O 12 0.00000 5.56515 279. RY*( 23) O 12 0.00000 5.35464 280. RY*( 24) O 12 0.00000 5.57624 281. RY*( 25) O 12 0.00000 5.87977 282. RY*( 1) H 13 0.00227 1.53581 283. RY*( 2) H 13 0.00133 1.93417 284. RY*( 3) H 13 0.00080 0.69688 285. RY*( 4) H 13 0.00032 2.20752 286. RY*( 5) H 13 0.00005 3.64281 287. RY*( 6) H 13 0.00000 4.05948 288. RY*( 7) H 13 0.00000 3.63572 289. RY*( 8) H 13 0.00001 3.51876 290. RY*( 9) H 13 0.00001 3.96884 291. RY*( 10) H 13 0.00001 3.36217 292. RY*( 11) H 13 0.00001 3.88790 293. RY*( 12) H 13 0.00001 4.14144 294. RY*( 13) H 13 0.00001 3.75024 295. RY*( 1) H 14 0.00107 0.92988 296. RY*( 2) H 14 0.00025 1.63408 297. RY*( 3) H 14 0.00022 2.65280 298. RY*( 4) H 14 0.00012 2.04888 299. RY*( 5) H 14 0.00005 4.36384 300. RY*( 6) H 14 0.00003 3.93111 301. RY*( 7) H 14 0.00001 3.63498 302. RY*( 8) H 14 0.00000 3.49406 303. RY*( 9) H 14 0.00000 4.07852 304. RY*( 10) H 14 0.00000 4.16748 305. RY*( 11) H 14 0.00001 3.90655 306. RY*( 12) H 14 0.00000 3.63453 307. RY*( 13) H 14 0.00001 4.71275 308. RY*( 1) H 15 0.00089 1.21182 309. RY*( 2) H 15 0.00024 2.74838 310. RY*( 3) H 15 0.00021 1.83377 311. RY*( 4) H 15 0.00009 2.21846 312. RY*( 5) H 15 0.00005 4.42565 313. RY*( 6) H 15 0.00003 2.68210 314. RY*( 7) H 15 0.00002 4.14601 315. RY*( 8) H 15 0.00001 4.42559 316. RY*( 9) H 15 0.00001 5.24926 317. RY*( 10) H 15 0.00001 3.67029 318. RY*( 11) H 15 0.00001 3.87579 319. RY*( 12) H 15 0.00000 3.73984 320. RY*( 13) H 15 0.00000 3.58392 321. BD*( 1) C 1 - C 2 0.01098 0.60787 322. BD*( 1) C 1 - C 6 0.02336 0.60668 323. BD*( 2) C 1 - C 6 0.39475 0.06458 331(v),326(v),32(g),180(v) 324. BD*( 1) C 1 - H 15 0.01363 0.48716 325. BD*( 1) C 2 - C 3 0.02811 0.61005 326. BD*( 2) C 2 - C 3 0.39216 0.06127 323(v),331(v),84(g),58(g) 257(v) 327. BD*( 1) C 2 - H 14 0.01356 0.47860 328. BD*( 1) C 3 - C 4 0.02537 0.60821 329. BD*( 1) C 3 - O 12 0.02271 0.42998 330. BD*( 1) C 4 - C 5 0.00949 0.61969 331. BD*( 2) C 4 - C 5 0.35794 0.06607 323(v),326(v),107(g),108(g) 332. BD*( 1) C 4 - H 11 0.01244 0.49614 333. BD*( 1) C 5 - C 6 0.02376 0.60299 334. BD*( 1) C 5 - H 10 0.01373 0.48957 335. BD*( 1) C 6 - N 7 0.01792 0.47281 336. BD*( 1) N 7 - H 8 0.00711 0.49010 337. BD*( 1) N 7 - H 9 0.00711 0.49031 338. BD*( 1) O 12 - H 13 0.00646 0.49713 ------------------------------- Total Lewis 56.52145 ( 97.4508%) Valence non-Lewis 1.38059 ( 2.3803%) Rydberg non-Lewis 0.09796 ( 0.1689%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-12\SP\RM062X\CC-pVTZ\C6H7N1O1\ZDANOVSKAIA\27-May-20 16\0\\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\6. 4-Aminophenol NBO (C6H7ON)\\0,1\C\C,1,1.3874605\C,2,1.3863119,1,1 20.37\C,3,1.3880847,2,119.25903,1,-0.0232211,0\C,4,1.3832212,3,120.211 08,2,0.025304,0\C,1,1.3910826,2,120.88948,3,0.0788397,0\N,6,1.40305,1, 120.97835,2,-176.98112,0\H,7,1.0081388,6,113.69321,1,-27.928734,0\H,7, 1.0081411,6,113.63352,1,-155.55279,0\H,5,1.0830053,6,119.33823,1,-179. 54453,0\H,4,1.0810972,5,120.97915,6,179.92543,0\O,3,1.3680485,4,117.79 797,5,179.9506,0\H,12,0.9599847,3,109.31479,4,179.48659,0\H,2,1.083857 6,1,119.70439,6,-179.90917,0\H,1,1.0828669,2,119.5806,3,-179.5724,0\\V ersion=EM64L-G09RevD.01\State=1-A\HF=-362.8095538\RMSD=4.369e-09\Dipol e=-0.5054285,-0.4079278,-0.4308682\Quadrupole=2.9892755,-5.5182622,2.5 289867,-0.0209359,-3.6451674,2.9325776\PG=C01 [X(C6H7N1O1)]\\@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 16 minutes 2.0 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 15:07:50 2016.