Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269336/Gau-125800.inp" -scrdir="/scratch/webmo-1704971/269336/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 125802. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------- C14H14N(+1) iminium (MeOH) C1 ----------------------------- Symbolic Z-matrix: Charge = 1 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 N 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 20 D22 0 H 14 B25 13 A24 1 D23 0 H 13 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.507 B2 1.39521 B3 1.39103 B4 1.39041 B5 1.39261 B6 1.38865 B7 1.08505 B8 1.08278 B9 1.08288 B10 1.08273 B11 1.08485 B12 1.48566 B13 1.29508 B14 1.43345 B15 1.40762 B16 1.38489 B17 1.39149 B18 1.39864 B19 1.37992 B20 1.08399 B21 1.08224 B22 1.0831 B23 1.08212 B24 1.08382 B25 1.08637 B26 1.01605 B27 1.09019 B28 1.09159 A1 120.07351 A2 120.21089 A3 119.96736 A4 120.08507 A5 120.00265 A6 119.57889 A7 120.10942 A8 119.97679 A9 119.84931 A10 120.07832 A11 110.90479 A12 126.05918 A13 127.02875 A14 117.00784 A15 120.28365 A16 119.62713 A17 120.67305 A18 120.05747 A19 118.83369 A20 119.95405 A21 119.78539 A22 120.08787 A23 119.69766 A24 115.36519 A25 114.85113 A26 112.39265 A27 110.94876 D1 -179.30051 D2 -0.02769 D3 -0.18242 D4 0.21651 D5 -179.21649 D6 -179.2548 D7 -179.65062 D8 -179.45902 D9 -178.7076 D10 101.391 D11 128.80082 D12 -178.54034 D13 -179.48905 D14 179.8507 D15 0.06998 D16 -0.00406 D17 -0.05787 D18 179.94565 D19 179.94847 D20 179.98812 D21 -179.94812 D22 179.99338 D23 1.5195 D24 -48.55329 D25 -139.0546 D26 -17.62027 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 1.507002 3 6 0 1.207388 0.000000 2.206155 4 6 0 1.210768 -0.014675 3.597105 5 6 0 0.007950 -0.028820 4.294440 6 6 0 -1.200410 -0.024479 3.602185 7 6 0 -1.205124 -0.010548 2.213611 8 1 0 -2.150516 0.005659 1.681350 9 1 0 -2.137341 -0.023307 4.144927 10 1 0 0.010363 -0.034526 5.377301 11 1 0 2.151056 -0.005726 4.133844 12 1 0 2.148099 0.029318 1.666619 13 7 0 -0.274109 -1.360532 -0.530109 14 6 0 -1.168378 -1.668016 -1.414970 15 6 0 -1.469884 -2.975475 -1.919372 16 6 0 -2.482489 -3.067233 -2.892827 17 6 0 -2.826592 -4.296953 -3.428824 18 6 0 -2.166395 -5.443853 -2.998702 19 6 0 -1.159372 -5.366970 -2.031133 20 6 0 -0.809710 -4.145346 -1.493041 21 1 0 -0.027159 -4.108825 -0.743827 22 1 0 -0.654062 -6.266520 -1.704454 23 1 0 -2.433589 -6.406943 -3.416032 24 1 0 -3.604947 -4.363726 -4.177619 25 1 0 -2.992603 -2.169855 -3.223215 26 1 0 -1.741725 -0.832654 -1.806952 27 1 0 0.281568 -2.101530 -0.112372 28 1 0 -0.761363 0.660570 -0.415308 29 1 0 0.971608 0.308591 -0.390279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507002 0.000000 3 C 2.514936 1.395206 0.000000 4 C 3.795436 2.415513 1.391032 0.000000 5 C 4.294544 2.787598 2.408405 1.390413 0.000000 6 C 3.797014 2.414824 2.783341 2.411204 1.392613 7 C 2.520418 1.397044 2.412547 2.783992 2.408679 8 H 2.729778 2.157579 3.398672 3.868948 3.389454 9 H 4.663603 3.395206 3.866083 3.392643 2.150502 10 H 5.377422 3.870467 3.389725 2.147200 1.082879 11 H 4.660015 3.395198 2.146282 1.082732 2.149238 12 H 2.718971 2.154220 1.084848 2.146462 3.389552 13 N 1.485664 2.464955 3.396030 4.588037 5.012912 14 C 2.479824 3.561644 4.641022 5.789194 6.055417 15 C 3.833797 4.770121 5.748149 6.810562 7.034077 16 C 4.892761 5.910090 7.001623 8.067061 8.190912 17 C 6.181445 7.128521 8.154127 9.165253 9.268247 18 C 6.581871 7.391223 8.252786 9.186178 9.340251 19 C 5.854401 6.531991 7.236057 8.120448 8.358909 20 C 4.479809 5.180712 5.910721 6.859617 7.149076 21 H 4.175699 4.685020 5.206625 6.094113 6.483194 22 H 6.527039 7.071812 7.617554 8.406526 8.679510 23 H 7.657712 8.438456 9.269014 10.164965 10.300143 24 H 7.034930 8.022011 9.107867 10.126780 10.179401 25 H 4.904391 6.003240 7.199045 8.296378 8.372722 26 H 2.644238 3.835259 5.049317 6.212096 6.398007 27 H 2.123285 2.667974 3.263302 4.356443 4.877601 28 H 1.090186 2.170554 3.344308 4.521583 4.821704 29 H 1.091590 2.153817 2.625317 4.007609 4.794692 6 7 8 9 10 6 C 0.000000 7 C 1.388652 0.000000 8 H 2.143178 1.085048 0.000000 9 H 1.082780 2.144569 2.463783 0.000000 10 H 2.148746 3.389236 4.281479 2.476187 0.000000 11 H 3.393425 3.866686 4.951603 4.288447 2.475800 12 H 3.868051 3.397778 4.298704 4.950735 4.282891 13 N 4.440599 3.196443 3.205921 5.207281 6.061082 14 C 5.279591 3.989380 3.654173 5.878471 7.084679 15 C 6.266465 5.093372 4.723941 6.777649 8.005108 16 C 7.286100 6.086928 5.520504 7.675584 9.154597 17 C 8.386512 7.269078 6.714420 8.723579 10.186483 18 C 8.595025 7.590326 7.183337 8.967419 10.205711 19 C 7.763901 6.834559 6.605304 8.225258 9.202616 20 C 6.564717 5.567061 5.394938 7.109184 8.048165 21 H 6.078340 5.189404 5.226768 6.711501 7.353199 22 H 8.211090 7.402168 7.283082 8.682920 9.456769 23 H 9.566188 8.609058 8.196640 9.899832 11.131186 24 H 9.226928 8.096735 7.452142 9.500415 11.095446 25 H 7.375681 6.116924 5.431089 7.721960 9.356618 26 H 5.495901 4.138686 3.610835 6.019670 7.437763 27 H 4.506477 3.463042 3.684117 5.319279 5.872186 28 H 4.099061 2.749280 2.598967 4.812147 5.884985 29 H 4.557232 3.408850 3.759132 5.508523 5.857193 11 12 13 14 15 11 H 0.000000 12 H 2.467476 0.000000 13 N 5.428570 3.553081 0.000000 14 C 6.676165 4.834889 1.295084 0.000000 15 C 7.653237 5.914213 2.442944 1.433450 0.000000 16 C 8.956375 7.198577 3.656802 2.422551 1.407622 17 C 10.019259 8.332328 4.851833 3.703592 2.421860 18 C 9.954236 8.386636 5.133051 4.214403 2.782619 19 C 8.815259 7.330255 4.369017 3.749933 2.414157 20 C 7.587121 6.013310 2.994878 2.504376 1.409321 21 H 6.735853 5.259869 2.767630 2.776755 2.178955 22 H 9.008438 7.671624 5.058871 4.636223 3.397460 23 H 10.908491 9.394182 6.201465 5.297399 3.865707 24 H 11.009275 9.303304 5.780829 4.564641 3.403735 25 H 9.234012 7.427896 3.911270 2.617133 2.160486 26 H 7.150567 5.285775 2.015659 1.086372 2.162919 27 H 5.090946 3.345035 1.016051 1.996757 2.663947 28 H 5.442510 3.632886 2.082174 2.566573 3.998129 29 H 4.685891 2.385991 2.087422 3.088123 4.368535 16 17 18 19 20 16 C 0.000000 17 C 1.384887 0.000000 18 C 2.399885 1.391489 0.000000 19 C 2.789614 2.424479 1.398641 0.000000 20 C 2.433088 2.799652 2.407017 1.379918 0.000000 21 H 3.425166 3.883481 3.382764 2.126497 1.083993 22 H 3.871797 3.401842 2.153836 1.082242 2.137359 23 H 3.380799 2.146316 1.083097 2.150144 3.383741 24 H 2.142778 1.082122 2.150802 3.405104 3.881752 25 H 1.083817 2.143451 3.384094 3.873415 3.414833 26 H 2.592527 3.976025 4.781608 4.577053 3.455592 27 H 4.037761 5.047711 5.049212 4.052289 2.697094 28 H 4.795507 6.158204 6.775841 6.253042 4.925512 29 H 5.439643 6.698515 7.052768 6.280562 4.922065 21 22 23 24 25 21 H 0.000000 22 H 2.443657 0.000000 23 H 4.267661 2.473041 0.000000 24 H 4.965528 4.294751 2.475243 0.000000 25 H 4.324445 4.955610 4.278153 2.469600 0.000000 26 H 3.847502 5.542600 5.842989 4.643289 2.314865 27 H 2.126801 4.556015 6.068181 6.062075 4.516880 28 H 4.836746 7.046842 7.858144 6.890900 4.568815 29 H 4.542697 6.899416 8.114736 7.557734 5.466551 26 27 28 29 26 H 0.000000 27 H 2.928372 0.000000 28 H 2.264398 2.967940 0.000000 29 H 3.266738 2.522314 1.768531 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.292498 -1.337999 -0.850526 2 6 0 -2.438577 -0.539267 -0.285208 3 6 0 -3.308957 0.136610 -1.140911 4 6 0 -4.359132 0.886567 -0.621616 5 6 0 -4.543783 0.963452 0.754335 6 6 0 -3.680918 0.287470 1.613336 7 6 0 -2.631740 -0.460961 1.096200 8 1 0 -1.971263 -0.995250 1.771208 9 1 0 -3.831552 0.337258 2.684430 10 1 0 -5.364637 1.542612 1.158561 11 1 0 -5.036315 1.401576 -1.291316 12 1 0 -3.179677 0.064800 -2.215632 13 7 0 -0.015701 -0.587055 -0.736199 14 6 0 1.088151 -1.033302 -0.226671 15 6 0 2.322002 -0.318618 -0.079648 16 6 0 3.400088 -1.016355 0.496803 17 6 0 4.624390 -0.392111 0.668023 18 6 0 4.783748 0.931115 0.268121 19 6 0 3.720414 1.636361 -0.304720 20 6 0 2.497701 1.021186 -0.479949 21 1 0 1.687029 1.586606 -0.925091 22 1 0 3.857033 2.665387 -0.610805 23 1 0 5.740085 1.421890 0.401007 24 1 0 5.451283 -0.931761 1.110757 25 1 0 3.268910 -2.046804 0.806039 26 1 0 1.057870 -2.062190 0.120716 27 1 0 -0.055312 0.374636 -1.061681 28 1 0 -1.149938 -2.285317 -0.330169 29 1 0 -1.448944 -1.548934 -1.910054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6720240 0.2252055 0.2210688 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 850.3369870547 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.00D-06 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -596.613280056 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.55914 -10.42954 -10.37572 -10.35428 -10.34196 Alpha occ. eigenvalues -- -10.34098 -10.33222 -10.32619 -10.32344 -10.31345 Alpha occ. eigenvalues -- -10.29795 -10.29747 -10.28970 -10.28906 -10.28821 Alpha occ. eigenvalues -- -1.16073 -1.02487 -0.98878 -0.94756 -0.91199 Alpha occ. eigenvalues -- -0.90606 -0.87002 -0.85198 -0.82757 -0.77652 Alpha occ. eigenvalues -- -0.76604 -0.73224 -0.72357 -0.70419 -0.67528 Alpha occ. eigenvalues -- -0.65026 -0.64115 -0.62036 -0.61029 -0.60123 Alpha occ. eigenvalues -- -0.58709 -0.58170 -0.57282 -0.57089 -0.54713 Alpha occ. eigenvalues -- -0.54275 -0.53964 -0.51215 -0.50750 -0.50236 Alpha occ. eigenvalues -- -0.48945 -0.47044 -0.46547 -0.41747 -0.41376 Alpha occ. eigenvalues -- -0.37833 -0.37616 Alpha virt. eigenvalues -- -0.24854 -0.16564 -0.14651 -0.13667 -0.13124 Alpha virt. eigenvalues -- -0.12872 -0.11814 -0.09926 -0.08762 -0.08290 Alpha virt. eigenvalues -- -0.07676 -0.07551 -0.06695 -0.06227 -0.06028 Alpha virt. eigenvalues -- -0.05583 -0.04858 -0.04175 -0.03683 -0.03274 Alpha virt. eigenvalues -- -0.02920 -0.02557 -0.02025 -0.01630 -0.01542 Alpha virt. eigenvalues -- -0.00585 -0.00351 0.00016 0.00720 0.00972 Alpha virt. eigenvalues -- 0.01575 0.01868 0.02231 0.02680 0.02988 Alpha virt. eigenvalues -- 0.03322 0.03585 0.03970 0.04229 0.04785 Alpha virt. eigenvalues -- 0.05087 0.05451 0.06208 0.06354 0.06483 Alpha virt. eigenvalues -- 0.07072 0.07197 0.07358 0.07924 0.08474 Alpha virt. eigenvalues -- 0.08722 0.09052 0.09235 0.09467 0.09754 Alpha virt. eigenvalues -- 0.10504 0.10630 0.10899 0.11200 0.11433 Alpha virt. eigenvalues -- 0.11741 0.12158 0.12555 0.12704 0.13248 Alpha virt. eigenvalues -- 0.13557 0.13670 0.13878 0.14408 0.14840 Alpha virt. eigenvalues -- 0.15019 0.15955 0.16248 0.16432 0.16951 Alpha virt. eigenvalues -- 0.17266 0.17391 0.18017 0.18512 0.18819 Alpha virt. eigenvalues -- 0.18964 0.19513 0.19904 0.21060 0.21282 Alpha virt. eigenvalues -- 0.21534 0.22272 0.22595 0.23757 0.25017 Alpha virt. eigenvalues -- 0.25852 0.26468 0.29458 0.31719 0.32282 Alpha virt. eigenvalues -- 0.33447 0.34885 0.35735 0.36486 0.37047 Alpha virt. eigenvalues -- 0.37922 0.38577 0.38975 0.39440 0.39640 Alpha virt. eigenvalues -- 0.39952 0.40151 0.40848 0.41338 0.41656 Alpha virt. eigenvalues -- 0.42275 0.42348 0.42805 0.43352 0.44329 Alpha virt. eigenvalues -- 0.44718 0.45329 0.46264 0.46993 0.47537 Alpha virt. eigenvalues -- 0.48274 0.49155 0.49666 0.49847 0.50303 Alpha virt. eigenvalues -- 0.51419 0.51664 0.51981 0.52854 0.53026 Alpha virt. eigenvalues -- 0.53565 0.53943 0.54338 0.54744 0.55260 Alpha virt. eigenvalues -- 0.55574 0.56322 0.56928 0.56998 0.57685 Alpha virt. eigenvalues -- 0.57886 0.59242 0.59445 0.60139 0.60705 Alpha virt. eigenvalues -- 0.61492 0.61949 0.63216 0.63566 0.65299 Alpha virt. eigenvalues -- 0.66155 0.66426 0.66646 0.67066 0.67542 Alpha virt. eigenvalues -- 0.67793 0.68436 0.68831 0.69262 0.69513 Alpha virt. eigenvalues -- 0.69984 0.70535 0.70840 0.71593 0.71785 Alpha virt. eigenvalues -- 0.71884 0.72749 0.73302 0.74225 0.74691 Alpha virt. eigenvalues -- 0.75007 0.75889 0.78375 0.78958 0.81366 Alpha virt. eigenvalues -- 0.81903 0.84286 0.85486 0.86677 0.89929 Alpha virt. eigenvalues -- 0.90384 0.91523 0.92703 0.93130 0.94114 Alpha virt. eigenvalues -- 0.96992 0.97872 0.98930 0.99683 1.01259 Alpha virt. eigenvalues -- 1.02079 1.05228 1.06249 1.07235 1.07946 Alpha virt. eigenvalues -- 1.08716 1.09359 1.10136 1.12053 1.12397 Alpha virt. eigenvalues -- 1.12541 1.14992 1.16516 1.17752 1.18329 Alpha virt. eigenvalues -- 1.18616 1.19216 1.19617 1.20289 1.20815 Alpha virt. eigenvalues -- 1.21506 1.21941 1.22577 1.23976 1.25084 Alpha virt. eigenvalues -- 1.25518 1.27606 1.28179 1.30170 1.30948 Alpha virt. eigenvalues -- 1.34694 1.35770 1.35923 1.38511 1.38876 Alpha virt. eigenvalues -- 1.41022 1.41189 1.42767 1.43456 1.44488 Alpha virt. eigenvalues -- 1.44993 1.46257 1.46369 1.48567 1.49407 Alpha virt. eigenvalues -- 1.51777 1.54028 1.54356 1.55470 1.57414 Alpha virt. eigenvalues -- 1.59268 1.62058 1.63068 1.63384 1.64481 Alpha virt. eigenvalues -- 1.66401 1.67255 1.70060 1.72656 1.76050 Alpha virt. eigenvalues -- 1.77340 1.78098 1.81211 1.81714 1.84895 Alpha virt. eigenvalues -- 1.86498 1.88861 1.90657 1.94340 1.96937 Alpha virt. eigenvalues -- 2.01319 2.04536 2.06136 2.09070 2.11142 Alpha virt. eigenvalues -- 2.13924 2.16843 2.19172 2.20064 2.21249 Alpha virt. eigenvalues -- 2.21654 2.22410 2.23337 2.25738 2.33010 Alpha virt. eigenvalues -- 2.40432 2.43522 2.46537 2.48636 2.49299 Alpha virt. eigenvalues -- 2.53130 2.53683 2.54022 2.54693 2.56651 Alpha virt. eigenvalues -- 2.58601 2.59332 2.60630 2.61460 2.62586 Alpha virt. eigenvalues -- 2.62973 2.63793 2.64398 2.65248 2.66796 Alpha virt. eigenvalues -- 2.68465 2.68893 2.69585 2.72296 2.72539 Alpha virt. eigenvalues -- 2.72948 2.73064 2.73485 2.74783 2.76745 Alpha virt. eigenvalues -- 2.78577 2.80332 2.81573 2.83345 2.84492 Alpha virt. eigenvalues -- 2.86206 2.92964 2.93868 2.94821 2.95648 Alpha virt. eigenvalues -- 2.97752 2.97938 2.98881 2.99673 3.00187 Alpha virt. eigenvalues -- 3.01801 3.03809 3.03935 3.05631 3.06465 Alpha virt. eigenvalues -- 3.11193 3.12054 3.12814 3.13884 3.14087 Alpha virt. eigenvalues -- 3.14454 3.16142 3.17251 3.17832 3.18467 Alpha virt. eigenvalues -- 3.18896 3.20043 3.20565 3.21311 3.23400 Alpha virt. eigenvalues -- 3.23692 3.26544 3.28331 3.29458 3.30146 Alpha virt. eigenvalues -- 3.31242 3.32329 3.33069 3.33523 3.35680 Alpha virt. eigenvalues -- 3.37181 3.38563 3.39716 3.40728 3.41276 Alpha virt. eigenvalues -- 3.42651 3.42916 3.43894 3.44570 3.45036 Alpha virt. eigenvalues -- 3.46475 3.47332 3.48720 3.49224 3.49399 Alpha virt. eigenvalues -- 3.49900 3.52414 3.53320 3.53775 3.54126 Alpha virt. eigenvalues -- 3.57324 3.58678 3.60378 3.60684 3.61746 Alpha virt. eigenvalues -- 3.62527 3.64008 3.64882 3.66111 3.70540 Alpha virt. eigenvalues -- 3.71035 3.71944 3.75294 3.76329 3.76496 Alpha virt. eigenvalues -- 3.77372 3.78483 3.78855 3.79985 3.81002 Alpha virt. eigenvalues -- 3.81974 3.82618 3.84412 3.85159 3.86427 Alpha virt. eigenvalues -- 3.89380 3.96884 3.98195 3.98478 4.01358 Alpha virt. eigenvalues -- 4.06859 4.09619 4.17906 4.39274 4.42360 Alpha virt. eigenvalues -- 4.44329 4.46531 4.53087 4.54020 4.65321 Alpha virt. eigenvalues -- 4.71052 4.73673 4.75804 4.79746 4.81750 Alpha virt. eigenvalues -- 4.91119 4.99064 5.13550 5.17900 5.19427 Alpha virt. eigenvalues -- 5.41036 5.50549 23.53683 23.54970 23.78760 Alpha virt. eigenvalues -- 23.80664 23.86769 23.89051 23.90361 23.93887 Alpha virt. eigenvalues -- 23.95655 23.96289 23.98525 24.00220 24.00932 Alpha virt. eigenvalues -- 24.06575 35.47303 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.55914 -10.42954 -10.37572 -10.35428 -10.34196 1 1 C 1S 0.00002 -0.00007 0.56305 0.00004 0.00002 2 2S -0.00008 -0.00001 0.46293 0.00004 0.00004 3 2PX 0.00004 0.00005 0.00089 0.00006 -0.00002 4 2PY 0.00006 -0.00008 0.00050 -0.00007 -0.00000 5 2PZ 0.00007 -0.00002 0.00010 0.00004 -0.00000 6 3S -0.00003 -0.00065 0.02250 -0.00018 -0.00034 7 3PX 0.00108 -0.00040 -0.00136 -0.00020 0.00007 8 3PY 0.00035 0.00025 0.00008 0.00044 -0.00001 9 3PZ -0.00036 0.00020 0.00023 -0.00012 -0.00001 10 4S 0.00818 0.00506 -0.01789 0.00030 0.00342 11 4PX 0.00188 0.00222 -0.00128 0.00292 0.00252 12 4PY 0.00178 -0.00033 -0.00498 -0.00022 0.00016 13 4PZ 0.00005 0.00312 -0.00188 0.00074 0.00002 14 5S -0.01951 0.00593 -0.05839 -0.01073 -0.00034 15 5PX 0.00385 0.01239 -0.00026 0.00325 0.00103 16 5PY -0.00340 -0.00115 -0.01002 0.00077 0.00145 17 5PZ -0.00262 0.00272 -0.00895 -0.00213 -0.00008 18 6D 0 -0.00008 0.00008 -0.00005 -0.00000 0.00001 19 6D+1 0.00003 -0.00009 0.00001 -0.00007 -0.00002 20 6D-1 -0.00005 0.00001 0.00002 0.00004 -0.00001 21 6D+2 0.00001 -0.00011 -0.00003 -0.00002 -0.00005 22 6D-2 0.00019 -0.00002 -0.00012 0.00002 -0.00004 23 7D 0 0.00038 -0.00120 0.00107 -0.00050 -0.00008 24 7D+1 0.00010 0.00027 -0.00015 0.00020 0.00027 25 7D-1 0.00054 -0.00072 -0.00036 -0.00031 0.00007 26 7D+2 0.00067 -0.00025 -0.00049 -0.00000 0.00051 27 7D-2 -0.00018 0.00006 -0.00030 0.00064 0.00019 28 2 C 1S -0.00000 0.00001 0.00126 0.00001 -0.00000 29 2S 0.00002 -0.00001 0.00089 -0.00000 -0.00000 30 2PX 0.00007 0.00004 0.00033 0.00001 0.00001 31 2PY -0.00003 0.00000 -0.00030 0.00001 -0.00001 32 2PZ -0.00001 -0.00003 -0.00019 0.00000 0.00001 33 3S 0.00020 0.00026 0.00260 0.00007 -0.00000 34 3PX -0.00050 -0.00006 -0.00054 0.00004 -0.00001 35 3PY 0.00022 -0.00005 0.00058 -0.00009 0.00002 36 3PZ 0.00013 0.00012 0.00033 -0.00009 -0.00005 37 4S -0.00349 -0.00079 -0.00677 0.00222 0.00033 38 4PX 0.00180 -0.00246 0.00709 -0.00010 0.00041 39 4PY -0.00149 0.00137 -0.00481 0.00019 -0.00048 40 4PZ 0.00225 -0.00060 -0.00420 -0.00245 0.00064 41 5S 0.02906 0.02211 0.03954 0.03320 0.01205 42 5PX 0.00260 -0.00508 0.00728 -0.00301 0.00230 43 5PY -0.00326 0.00411 -0.00731 0.00247 -0.00119 44 5PZ 0.00109 -0.02711 0.02379 -0.02169 -0.00465 45 6D 0 0.00007 -0.00000 -0.00017 -0.00000 0.00001 46 6D+1 0.00002 -0.00005 -0.00023 -0.00003 -0.00001 47 6D-1 -0.00003 -0.00001 0.00017 0.00001 0.00000 48 6D+2 -0.00006 0.00001 0.00006 -0.00000 -0.00000 49 6D-2 -0.00005 0.00002 -0.00031 -0.00000 -0.00000 50 7D 0 -0.00014 -0.00015 0.00384 -0.00004 -0.00008 51 7D+1 -0.00015 0.00083 0.00402 0.00045 0.00000 52 7D-1 0.00017 -0.00017 -0.00312 -0.00027 -0.00008 53 7D+2 0.00004 -0.00010 -0.00104 0.00001 0.00008 54 7D-2 0.00046 -0.00022 0.00410 -0.00018 -0.00000 55 3 C 1S 0.00000 -0.00001 -0.00005 -0.00001 -0.00000 56 2S -0.00002 0.00001 0.00003 0.00000 0.00000 57 2PX -0.00006 0.00001 0.00011 0.00002 -0.00000 58 2PY 0.00001 -0.00002 -0.00010 -0.00001 -0.00000 59 2PZ -0.00001 0.00001 -0.00008 0.00001 -0.00001 60 3S 0.00016 -0.00029 -0.00138 -0.00012 -0.00005 61 3PX 0.00037 -0.00021 -0.00076 -0.00013 0.00000 62 3PY -0.00010 0.00019 0.00066 0.00011 0.00003 63 3PZ 0.00013 -0.00015 -0.00012 -0.00014 0.00004 64 4S 0.00524 -0.00237 0.00407 -0.00339 0.00042 65 4PX -0.00065 0.00048 0.00066 -0.00032 0.00052 66 4PY 0.00015 0.00008 -0.00076 0.00032 -0.00033 67 4PZ 0.00219 -0.00141 0.00394 -0.00124 -0.00005 68 5S -0.00941 -0.04266 0.00198 -0.03252 0.00096 69 5PX 0.00104 -0.00710 0.01480 -0.01387 -0.00595 70 5PY -0.00000 0.00511 -0.00930 0.01036 0.00407 71 5PZ -0.00223 -0.00549 -0.00081 -0.00514 -0.00011 72 6D 0 -0.00003 0.00001 -0.00008 0.00000 0.00000 73 6D+1 0.00001 -0.00001 0.00000 0.00000 -0.00000 74 6D-1 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 75 6D+2 0.00005 -0.00001 -0.00003 0.00000 -0.00000 76 6D-2 -0.00001 0.00003 0.00008 0.00002 0.00001 77 7D 0 0.00003 -0.00017 0.00468 0.00010 -0.00010 78 7D+1 -0.00004 -0.00009 -0.00079 -0.00012 0.00001 79 7D-1 0.00015 0.00014 0.00047 0.00010 0.00005 80 7D+2 -0.00014 0.00017 -0.00033 -0.00004 0.00001 81 7D-2 -0.00007 -0.00019 0.00136 0.00007 -0.00009 82 4 C 1S 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 83 2S -0.00001 0.00001 0.00001 0.00000 0.00000 84 2PX 0.00002 -0.00000 0.00009 0.00000 0.00000 85 2PY 0.00001 -0.00000 -0.00006 0.00000 -0.00000 86 2PZ 0.00001 -0.00000 0.00009 0.00000 -0.00000 87 3S 0.00007 -0.00011 -0.00003 -0.00013 -0.00007 88 3PX -0.00011 -0.00004 -0.00043 -0.00003 -0.00005 89 3PY -0.00002 0.00005 0.00032 0.00001 0.00003 90 3PZ -0.00006 0.00004 -0.00046 0.00001 0.00003 91 4S -0.00325 0.00039 0.00465 0.00176 0.00043 92 4PX -0.00112 0.00036 0.00102 0.00076 0.00014 93 4PY 0.00093 -0.00040 -0.00075 -0.00061 -0.00018 94 4PZ -0.00048 -0.00045 0.00096 0.00050 -0.00011 95 5S 0.01392 0.01133 0.03353 0.00681 -0.00727 96 5PX 0.00097 0.00037 0.00516 -0.00292 -0.00217 97 5PY -0.00119 -0.00042 -0.00424 0.00175 0.00158 98 5PZ 0.00177 0.00381 -0.00299 0.00942 0.00301 99 6D 0 -0.00001 0.00001 0.00004 0.00001 -0.00000 100 6D+1 -0.00001 0.00001 0.00003 0.00001 0.00000 101 6D-1 0.00001 -0.00001 -0.00001 -0.00000 0.00000 102 6D+2 -0.00001 0.00001 -0.00003 -0.00000 0.00000 103 6D-2 -0.00001 0.00001 0.00008 0.00001 0.00000 104 7D 0 0.00006 -0.00010 0.00074 -0.00000 0.00000 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0.40731 419 4PX 0.25358 420 4PY 0.20035 421 4PZ 0.31827 422 5S -0.03708 423 5PX 0.00709 424 5PY 0.01515 425 5PZ 0.03104 426 6D 0 0.00144 427 6D+1 0.00197 428 6D-1 0.00212 429 6D+2 0.00498 430 6D-2 0.00461 431 7D 0 0.00616 432 7D+1 0.01345 433 7D-1 0.01820 434 7D+2 0.01901 435 7D-2 0.01971 436 21 H 1S 0.27989 437 2S 0.53349 438 3S 0.06551 439 4PX 0.01151 440 4PY 0.00864 441 4PZ 0.00815 442 22 H 1S 0.27848 443 2S 0.51354 444 3S 0.05424 445 4PX 0.00369 446 4PY 0.01764 447 4PZ 0.00661 448 23 H 1S 0.27824 449 2S 0.51029 450 3S 0.05137 451 4PX 0.01571 452 4PY 0.00671 453 4PZ 0.00513 454 24 H 1S 0.27828 455 2S 0.51344 456 3S 0.05293 457 4PX 0.01262 458 4PY 0.00736 459 4PZ 0.00801 460 25 H 1S 0.27875 461 2S 0.51659 462 3S 0.05664 463 4PX 0.00379 464 4PY 0.01759 465 4PZ 0.00669 466 26 H 1S 0.27716 467 2S 0.49923 468 3S 0.04972 469 4PX 0.00310 470 4PY 0.01801 471 4PZ 0.00558 472 27 H 1S 0.27045 473 2S 0.43338 474 3S -0.00072 475 4PX 0.00697 476 4PY 0.02662 477 4PZ 0.01273 478 28 H 1S 0.27948 479 2S 0.49625 480 3S 0.04136 481 4PX 0.00329 482 4PY 0.01440 483 4PZ 0.00711 484 29 H 1S 0.27891 485 2S 0.48841 486 3S 0.03438 487 4PX 0.00337 488 4PY 0.00503 489 4PZ 0.01607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.008243 -1.121593 0.046939 -0.323457 0.029075 -0.296342 2 C -1.121593 6.777488 -0.714725 0.488141 -0.458953 0.421474 3 C 0.046939 -0.714725 7.114980 -0.180970 0.335806 -0.536810 4 C -0.323457 0.488141 -0.180970 5.524001 0.260210 0.423540 5 C 0.029075 -0.458953 0.335806 0.260210 5.094417 0.259318 6 C -0.296342 0.421474 -0.536810 0.423540 0.259318 5.694902 7 C 0.489369 0.034496 -0.329538 -0.373050 0.131693 -0.132084 8 H 0.015922 -0.091696 0.045624 -0.013509 0.025241 -0.036576 9 H 0.001081 0.030301 -0.009205 0.025337 -0.068188 0.428809 10 H 0.000310 -0.004754 0.033340 -0.079235 0.443558 -0.085693 11 H 0.004516 0.016701 -0.046112 0.412745 -0.058677 0.022113 12 H -0.012772 -0.041217 0.345550 -0.005782 0.020304 -0.002589 13 N 0.077602 0.049520 0.022586 0.006337 0.003412 0.038369 14 C 0.125626 0.001316 -0.021495 0.012146 0.000236 -0.012289 15 C -0.333997 -0.007268 0.150291 -0.007502 -0.001803 -0.026691 16 C 0.141992 -0.023913 -0.015503 0.001623 -0.001483 -0.002414 17 C -0.029463 -0.003804 0.003026 0.000051 -0.000199 -0.002715 18 C 0.002643 0.000334 0.000172 -0.000084 0.000092 -0.000227 19 C 0.007416 -0.003508 0.002430 -0.000775 0.000977 0.003877 20 C -0.133950 -0.005469 0.038195 -0.002448 0.004701 -0.009543 21 H 0.004726 -0.000174 0.000824 -0.000301 0.000082 -0.000562 22 H -0.000170 0.000029 -0.000057 0.000005 -0.000002 0.000010 23 H -0.000003 0.000000 -0.000001 -0.000000 0.000000 -0.000000 24 H 0.000011 0.000002 0.000001 -0.000000 0.000000 -0.000001 25 H 0.000222 0.000040 -0.000122 0.000013 -0.000004 0.000168 26 H -0.008533 -0.004056 -0.005522 0.000231 -0.000113 0.001964 27 H -0.028585 0.021245 -0.024694 0.000734 -0.000928 0.004310 28 H 0.409340 -0.041509 -0.012472 0.003163 -0.001431 0.007905 29 H 0.455996 -0.096700 -0.011847 0.006277 -0.000868 0.004290 7 8 9 10 11 12 1 C 0.489369 0.015922 0.001081 0.000310 0.004516 -0.012772 2 C 0.034496 -0.091696 0.030301 -0.004754 0.016701 -0.041217 3 C -0.329538 0.045624 -0.009205 0.033340 -0.046112 0.345550 4 C -0.373050 -0.013509 0.025337 -0.079235 0.412745 -0.005782 5 C 0.131693 0.025241 -0.068188 0.443558 -0.058677 0.020304 6 C -0.132084 -0.036576 0.428809 -0.085693 0.022113 -0.002589 7 C 6.154992 0.383942 -0.064441 0.036468 -0.007787 0.037323 8 H 0.383942 0.574811 -0.005795 -0.000382 0.000087 -0.000372 9 H -0.064441 -0.005795 0.556575 -0.004893 -0.000332 0.000085 10 H 0.036468 -0.000382 -0.004893 0.553354 -0.004995 -0.000366 11 H -0.007787 0.000087 -0.000332 -0.004995 0.554506 -0.005460 12 H 0.037323 -0.000372 0.000085 -0.000366 -0.005460 0.563416 13 N -0.042220 0.007854 0.000067 -0.000048 -0.000033 0.002521 14 C 0.098516 -0.002907 -0.000154 -0.000111 0.000191 -0.003276 15 C -0.207955 0.002590 -0.000040 -0.000011 0.000132 -0.000880 16 C 0.007546 -0.002215 0.000020 0.000003 -0.000001 0.000144 17 C -0.005910 -0.000090 -0.000000 -0.000000 0.000000 -0.000015 18 C -0.000115 -0.000012 0.000000 -0.000000 -0.000000 0.000002 19 C 0.005924 0.000647 -0.000005 -0.000002 0.000001 -0.000028 20 C -0.005718 0.002845 -0.000038 -0.000018 0.000007 -0.000626 21 H -0.000732 -0.000004 0.000000 0.000000 0.000000 0.000002 22 H 0.000054 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H -0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 25 H 0.000802 0.000001 -0.000000 0.000000 -0.000000 0.000000 26 H 0.008728 -0.000151 -0.000001 0.000000 -0.000000 -0.000002 27 H 0.021233 0.000350 -0.000004 0.000001 0.000020 -0.000046 28 H -0.005173 0.001941 -0.000032 -0.000002 0.000017 0.000147 29 H 0.013974 -0.000064 0.000017 -0.000003 -0.000059 0.004816 13 14 15 16 17 18 1 C 0.077602 0.125626 -0.333997 0.141992 -0.029463 0.002643 2 C 0.049520 0.001316 -0.007268 -0.023913 -0.003804 0.000334 3 C 0.022586 -0.021495 0.150291 -0.015503 0.003026 0.000172 4 C 0.006337 0.012146 -0.007502 0.001623 0.000051 -0.000084 5 C 0.003412 0.000236 -0.001803 -0.001483 -0.000199 0.000092 6 C 0.038369 -0.012289 -0.026691 -0.002414 -0.002715 -0.000227 7 C -0.042220 0.098516 -0.207955 0.007546 -0.005910 -0.000115 8 H 0.007854 -0.002907 0.002590 -0.002215 -0.000090 -0.000012 9 H 0.000067 -0.000154 -0.000040 0.000020 -0.000000 0.000000 10 H -0.000048 -0.000111 -0.000011 0.000003 -0.000000 -0.000000 11 H -0.000033 0.000191 0.000132 -0.000001 0.000000 -0.000000 12 H 0.002521 -0.003276 -0.000880 0.000144 -0.000015 0.000002 13 N 6.300652 0.435623 -0.218467 -0.209458 -0.002112 -0.003909 14 C 0.435623 9.024629 -4.096132 2.266090 -1.030901 0.051973 15 C -0.218467 -4.096132 10.235899 -2.309909 1.201902 -0.336356 16 C -0.209458 2.266090 -2.309909 8.350508 -0.987490 0.176237 17 C -0.002112 -1.030901 1.201902 -0.987490 5.934496 0.382986 18 C -0.003909 0.051973 -0.336356 0.176237 0.382986 4.938275 19 C 0.077261 0.252744 -0.277448 -0.295383 0.156546 0.404407 20 C 0.170629 -0.977734 1.232728 -1.090912 0.250626 0.001465 21 H 0.000368 -0.004601 -0.080777 0.006392 -0.000627 0.009349 22 H -0.000124 -0.003897 0.037435 -0.006223 0.022438 -0.065445 23 H 0.000006 -0.001452 -0.002881 0.028980 -0.065407 0.440364 24 H 0.000027 0.002797 0.021420 -0.039720 0.410464 -0.060229 25 H 0.000652 0.051195 -0.150491 0.452955 -0.023469 0.019220 26 H -0.055628 0.349355 0.013722 0.037465 0.010942 0.002386 27 H 0.338668 -0.018799 -0.016658 0.005135 0.000369 0.000106 28 H -0.081280 -0.008717 0.051240 0.012216 0.000497 0.000094 29 H -0.017973 -0.006686 -0.011646 -0.002814 -0.000133 -0.000052 19 20 21 22 23 24 1 C 0.007416 -0.133950 0.004726 -0.000170 -0.000003 0.000011 2 C -0.003508 -0.005469 -0.000174 0.000029 0.000000 0.000002 3 C 0.002430 0.038195 0.000824 -0.000057 -0.000001 0.000001 4 C -0.000775 -0.002448 -0.000301 0.000005 -0.000000 -0.000000 5 C 0.000977 0.004701 0.000082 -0.000002 0.000000 0.000000 6 C 0.003877 -0.009543 -0.000562 0.000010 -0.000000 -0.000001 7 C 0.005924 -0.005718 -0.000732 0.000054 0.000000 -0.000007 8 H 0.000647 0.002845 -0.000004 -0.000000 0.000000 -0.000000 9 H -0.000005 -0.000038 0.000000 -0.000000 -0.000000 0.000000 10 H -0.000002 -0.000018 0.000000 0.000000 -0.000000 0.000000 11 H 0.000001 0.000007 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000028 -0.000626 0.000002 -0.000000 0.000000 -0.000000 13 N 0.077261 0.170629 0.000368 -0.000124 0.000006 0.000027 14 C 0.252744 -0.977734 -0.004601 -0.003897 -0.001452 0.002797 15 C -0.277448 1.232728 -0.080777 0.037435 -0.002881 0.021420 16 C -0.295383 -1.090912 0.006392 -0.006223 0.028980 -0.039720 17 C 0.156546 0.250626 -0.000627 0.022438 -0.065407 0.410464 18 C 0.404407 0.001465 0.009349 -0.065445 0.440364 -0.060229 19 C 5.853629 -0.256179 -0.100755 0.418758 -0.081838 0.018738 20 C -0.256179 6.502901 0.496976 -0.053693 0.028249 -0.004612 21 H -0.100755 0.496976 0.572383 -0.005299 -0.000341 0.000083 22 H 0.418758 -0.053693 -0.005299 0.535087 -0.004540 -0.000276 23 H -0.081838 0.028249 -0.000341 -0.004540 0.531351 -0.004732 24 H 0.018738 -0.004612 0.000083 -0.000276 -0.004732 0.533831 25 H -0.002496 -0.010130 -0.000367 0.000067 -0.000293 -0.005130 26 H -0.012772 -0.016644 -0.000154 0.000024 -0.000004 -0.000040 27 H -0.006921 0.016037 0.010669 0.000020 -0.000004 0.000002 28 H -0.001856 -0.015402 0.000000 0.000000 0.000000 0.000000 29 H 0.000561 0.004214 0.000033 0.000000 -0.000000 0.000000 25 26 27 28 29 1 C 0.000222 -0.008533 -0.028585 0.409340 0.455996 2 C 0.000040 -0.004056 0.021245 -0.041509 -0.096700 3 C -0.000122 -0.005522 -0.024694 -0.012472 -0.011847 4 C 0.000013 0.000231 0.000734 0.003163 0.006277 5 C -0.000004 -0.000113 -0.000928 -0.001431 -0.000868 6 C 0.000168 0.001964 0.004310 0.007905 0.004290 7 C 0.000802 0.008728 0.021233 -0.005173 0.013974 8 H 0.000001 -0.000151 0.000350 0.001941 -0.000064 9 H -0.000000 -0.000001 -0.000004 -0.000032 0.000017 10 H 0.000000 0.000000 0.000001 -0.000002 -0.000003 11 H -0.000000 -0.000000 0.000020 0.000017 -0.000059 12 H 0.000000 -0.000002 -0.000046 0.000147 0.004816 13 N 0.000652 -0.055628 0.338668 -0.081280 -0.017973 14 C 0.051195 0.349355 -0.018799 -0.008717 -0.006686 15 C -0.150491 0.013722 -0.016658 0.051240 -0.011646 16 C 0.452955 0.037465 0.005135 0.012216 -0.002814 17 C -0.023469 0.010942 0.000369 0.000497 -0.000133 18 C 0.019220 0.002386 0.000106 0.000094 -0.000052 19 C -0.002496 -0.012772 -0.006921 -0.001856 0.000561 20 C -0.010130 -0.016644 0.016037 -0.015402 0.004214 21 H -0.000367 -0.000154 0.010669 0.000000 0.000033 22 H 0.000067 0.000024 0.000020 0.000000 0.000000 23 H -0.000293 -0.000004 -0.000004 0.000000 -0.000000 24 H -0.005130 -0.000040 0.000002 0.000000 0.000000 25 H 0.539319 0.007859 -0.000005 0.000023 0.000006 26 H 0.007859 0.506301 0.007240 0.009805 0.000394 27 H -0.000005 0.007240 0.414180 0.007092 -0.001324 28 H 0.000023 0.009805 0.007092 0.526845 -0.020552 29 H 0.000006 0.000394 -0.001324 -0.020552 0.506329 Mulliken charges: 1 1 C -0.532164 2 C 0.778250 3 C -0.230689 4 C -0.177443 5 C -0.016472 6 C -0.166511 7 C -0.250329 8 H 0.091919 9 H 0.110838 10 H 0.113480 11 H 0.112418 12 H 0.099121 13 N 0.099099 14 C -0.483287 15 C 1.139554 16 C -0.499867 17 C -0.222006 18 C 0.036325 19 C -0.163949 20 C -0.166455 21 H 0.092806 22 H 0.125798 23 H 0.132547 24 H 0.127369 25 H 0.119967 26 H 0.147205 27 H 0.250560 28 H 0.158102 29 H 0.173816 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200247 2 C 0.778250 3 C -0.131569 4 C -0.065026 5 C 0.097008 6 C -0.055673 7 C -0.158410 13 N 0.349659 14 C -0.336082 15 C 1.139554 16 C -0.379900 17 C -0.094637 18 C 0.168873 19 C -0.038151 20 C -0.073649 Electronic spatial extent (au): = 4875.2716 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8107 Y= -0.9673 Z= -0.9591 Tot= 4.0469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2658 YY= -73.3752 ZZ= -79.4088 XY= -1.5207 XZ= 3.6320 YZ= -2.7714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.4175 YY= -11.6920 ZZ= -17.7255 XY= -1.5207 XZ= 3.6320 YZ= -2.7714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 105.4951 YYY= -7.8670 ZZZ= -1.9926 XYY= 26.5907 XXY= 55.2217 XXZ= 31.0088 XZZ= -25.9526 YZZ= -1.8504 YYZ= -3.8794 XYZ= -12.7797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4326.5017 YYYY= -517.8297 ZZZZ= -426.1136 XXXY= -95.8542 XXXZ= 117.7497 YYYX= 27.7317 YYYZ= -14.9528 ZZZX= -10.8175 ZZZY= 2.8601 XXYY= -912.6425 XXZZ= -960.3559 YYZZ= -168.6036 XXYZ= -24.5810 YYXZ= 5.2003 ZZXY= -16.4253 N-N= 8.503369870547D+02 E-N=-3.069472874290D+03 KE= 5.940231683857D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.559139 22.048190 2 O -10.429542 15.953048 3 O -10.375716 15.956099 4 O -10.354283 15.951466 5 O -10.341956 15.951851 6 O -10.340985 15.952100 7 O -10.332218 15.952826 8 O -10.326189 15.952623 9 O -10.323440 15.952324 10 O -10.313453 15.952559 11 O -10.297945 15.951811 12 O -10.297468 15.951941 13 O -10.289702 15.951632 14 O -10.289063 15.951418 15 O -10.288215 15.955027 16 O -1.160725 1.952871 17 O -1.024873 1.516373 18 O -0.988777 1.505511 19 O -0.947555 1.587108 20 O -0.911992 1.599871 21 O -0.906063 1.644886 22 O -0.870021 1.611310 23 O -0.851977 1.699619 24 O -0.827572 1.468175 25 O -0.776524 1.547992 26 O -0.766038 1.494908 27 O -0.732245 1.443414 28 O -0.723573 1.515288 29 O -0.704190 1.311055 30 O -0.675285 1.361719 31 O -0.650257 1.231124 32 O -0.641147 1.149010 33 O -0.620363 1.353826 34 O -0.610285 1.319726 35 O -0.601234 1.459553 36 O -0.587092 1.378454 37 O -0.581703 1.252611 38 O -0.572824 1.387250 39 O -0.570886 1.317335 40 O -0.547135 1.296186 41 O -0.542750 1.238092 42 O -0.539639 1.226763 43 O -0.512151 1.462781 44 O -0.507495 1.271141 45 O -0.502361 1.420580 46 O -0.489453 0.991892 47 O -0.470439 1.472847 48 O -0.465469 1.418090 49 O -0.417466 1.268039 50 O -0.413761 1.146243 51 O -0.378325 1.168662 52 O -0.376159 1.136368 53 V -0.248544 1.502542 54 V -0.165638 1.277554 55 V -0.146510 1.278378 56 V -0.136671 1.205616 57 V -0.131242 1.172746 58 V -0.128723 0.756716 59 V -0.118142 0.559349 60 V -0.099258 0.436944 61 V -0.087620 0.386061 62 V -0.082904 0.476819 63 V -0.076761 0.339883 64 V -0.075508 0.374455 65 V -0.066947 0.416611 66 V -0.062272 0.472645 67 V -0.060281 0.426348 68 V -0.055828 0.361101 69 V -0.048577 0.342759 70 V -0.041755 0.426260 71 V -0.036829 0.396456 72 V -0.032744 0.387421 73 V -0.029202 0.392112 74 V -0.025567 0.443922 75 V -0.020252 0.419056 76 V -0.016304 0.464545 77 V -0.015417 0.619234 78 V -0.005852 0.579608 79 V -0.003515 0.742393 80 V 0.000163 0.766906 81 V 0.007205 0.621056 82 V 0.009724 0.545564 83 V 0.015747 0.489953 84 V 0.018681 0.445418 85 V 0.022310 0.540359 86 V 0.026802 0.445625 87 V 0.029880 0.540853 88 V 0.033218 0.642898 89 V 0.035852 0.428357 90 V 0.039700 0.612266 91 V 0.042292 0.811520 92 V 0.047845 0.468994 93 V 0.050872 0.528161 94 V 0.054507 0.854322 95 V 0.062079 0.573875 96 V 0.063537 0.699056 97 V 0.064834 0.700279 98 V 0.070719 0.545174 99 V 0.071966 0.504174 100 V 0.073584 0.729378 101 V 0.079235 0.762387 102 V 0.084745 0.693299 103 V 0.087223 0.681250 104 V 0.090523 0.703216 105 V 0.092354 0.699680 106 V 0.094666 0.672539 107 V 0.097540 0.582518 108 V 0.105037 0.643030 109 V 0.106300 0.655259 110 V 0.108986 0.741785 111 V 0.112001 0.725620 112 V 0.114332 0.693057 113 V 0.117411 0.645233 114 V 0.121585 0.751667 115 V 0.125551 0.673453 116 V 0.127041 0.659360 117 V 0.132483 0.754058 118 V 0.135574 0.811347 119 V 0.136703 0.818154 120 V 0.138783 1.002702 121 V 0.144084 0.815933 122 V 0.148402 0.603861 123 V 0.150185 0.857900 124 V 0.159547 0.986393 125 V 0.162480 0.570277 126 V 0.164320 0.688522 127 V 0.169511 0.886396 128 V 0.172656 0.749387 129 V 0.173914 0.837583 130 V 0.180173 0.896578 131 V 0.185122 0.815823 132 V 0.188189 0.725623 133 V 0.189643 0.750266 134 V 0.195131 1.019168 135 V 0.199035 0.764144 136 V 0.210597 1.128000 137 V 0.212823 1.059180 138 V 0.215343 1.076542 139 V 0.222722 1.199220 140 V 0.225950 1.054835 141 V 0.237565 1.427788 142 V 0.250174 1.249925 143 V 0.258517 1.346135 144 V 0.264681 1.217529 145 V 0.294578 1.115554 146 V 0.317193 1.797657 147 V 0.322824 1.316968 148 V 0.334470 1.073230 149 V 0.348849 1.157977 150 V 0.357348 1.617735 151 V 0.364862 1.507831 152 V 0.370470 1.309593 153 V 0.379224 1.424260 154 V 0.385772 1.418192 155 V 0.389746 1.660489 156 V 0.394399 1.406796 157 V 0.396400 1.378339 158 V 0.399523 1.296869 159 V 0.401513 1.512882 160 V 0.408475 1.474335 161 V 0.413380 1.463821 162 V 0.416556 1.428736 163 V 0.422749 1.523248 164 V 0.423477 1.507084 165 V 0.428048 1.364373 166 V 0.433518 1.616626 167 V 0.443287 1.578041 168 V 0.447182 1.436620 169 V 0.453291 1.417400 170 V 0.462640 1.496041 171 V 0.469932 1.466873 172 V 0.475372 1.513047 173 V 0.482745 1.485954 174 V 0.491548 1.359028 175 V 0.496657 1.506224 176 V 0.498471 1.642220 177 V 0.503030 1.616076 178 V 0.514186 1.702204 179 V 0.516640 1.585485 180 V 0.519811 1.586681 181 V 0.528545 1.675814 182 V 0.530257 1.479105 183 V 0.535650 1.760466 184 V 0.539426 1.795950 185 V 0.543381 1.640589 186 V 0.547438 1.591558 187 V 0.552597 1.611024 188 V 0.555743 1.597344 189 V 0.563219 1.659913 190 V 0.569278 1.631313 191 V 0.569978 1.730612 192 V 0.576852 1.603522 193 V 0.578860 1.979397 194 V 0.592425 1.784441 195 V 0.594454 1.728786 196 V 0.601394 2.003914 197 V 0.607046 1.705194 198 V 0.614922 1.446739 199 V 0.619489 1.641873 200 V 0.632162 1.646687 201 V 0.635656 2.167975 202 V 0.652985 1.458015 203 V 0.661549 1.809595 204 V 0.664259 1.812194 205 V 0.666461 2.177922 206 V 0.670655 1.852553 207 V 0.675416 1.958431 208 V 0.677934 1.813683 209 V 0.684362 1.749773 210 V 0.688311 1.575696 211 V 0.692616 1.744028 212 V 0.695132 1.898231 213 V 0.699842 1.934958 214 V 0.705350 1.911842 215 V 0.708402 1.539289 216 V 0.715931 1.619936 217 V 0.717854 1.783105 218 V 0.718843 1.600812 219 V 0.727492 1.834484 220 V 0.733019 1.723031 221 V 0.742252 2.045554 222 V 0.746905 1.888786 223 V 0.750068 1.829822 224 V 0.758886 1.890891 225 V 0.783747 1.754678 226 V 0.789581 1.816365 227 V 0.813656 1.633707 228 V 0.819033 1.744105 229 V 0.842857 1.795133 230 V 0.854862 1.711670 231 V 0.866774 1.726167 232 V 0.899294 1.818871 233 V 0.903837 1.764001 234 V 0.915227 1.788754 235 V 0.927034 1.703843 236 V 0.931298 1.779635 237 V 0.941137 1.768273 238 V 0.969919 1.758191 239 V 0.978721 1.745130 240 V 0.989300 1.923423 241 V 0.996827 1.881804 242 V 1.012593 1.883376 243 V 1.020791 1.837107 244 V 1.052284 1.877329 245 V 1.062494 1.885651 246 V 1.072354 2.002569 247 V 1.079461 2.029983 248 V 1.087163 2.038245 249 V 1.093594 1.986969 250 V 1.101362 2.132311 251 V 1.120526 2.180121 252 V 1.123968 2.088343 253 V 1.125405 2.343733 254 V 1.149917 2.294733 255 V 1.165160 2.356090 256 V 1.177518 2.470971 257 V 1.183294 2.278395 258 V 1.186163 2.465613 259 V 1.192155 2.436402 260 V 1.196166 2.348902 261 V 1.202893 2.259986 262 V 1.208152 2.467226 263 V 1.215065 2.385396 264 V 1.219405 2.298010 265 V 1.225770 2.396200 266 V 1.239764 2.566748 267 V 1.250839 2.198658 268 V 1.255182 2.420963 269 V 1.276060 2.432648 270 V 1.281794 2.638482 271 V 1.301704 2.491021 272 V 1.309480 2.380672 273 V 1.346940 2.627582 274 V 1.357695 2.480817 275 V 1.359227 2.597435 276 V 1.385111 2.643359 277 V 1.388760 2.474751 278 V 1.410218 2.555584 279 V 1.411888 2.580933 280 V 1.427672 2.682293 281 V 1.434564 2.546988 282 V 1.444875 2.592329 283 V 1.449925 2.300137 284 V 1.462573 2.483511 285 V 1.463690 2.599651 286 V 1.485668 2.687606 287 V 1.494068 2.601018 288 V 1.517774 2.478470 289 V 1.540281 2.409412 290 V 1.543560 2.743127 291 V 1.554697 2.740565 292 V 1.574144 2.578798 293 V 1.592677 2.873825 294 V 1.620584 3.029992 295 V 1.630684 2.653851 296 V 1.633842 2.805181 297 V 1.644808 2.958417 298 V 1.664011 2.825325 299 V 1.672551 2.645921 300 V 1.700601 3.215479 301 V 1.726556 2.725781 302 V 1.760499 2.717758 303 V 1.773399 2.992043 304 V 1.780977 3.136354 305 V 1.812115 2.716209 306 V 1.817142 3.220745 307 V 1.848949 2.952971 308 V 1.864976 2.798561 309 V 1.888609 2.824938 310 V 1.906572 2.969056 311 V 1.943395 3.253771 312 V 1.969369 3.158695 313 V 2.013187 3.252563 314 V 2.045361 3.031540 315 V 2.061365 3.058532 316 V 2.090703 4.053699 317 V 2.111417 4.051528 318 V 2.139240 3.895157 319 V 2.168426 3.888301 320 V 2.191719 3.863077 321 V 2.200645 3.850619 322 V 2.212490 4.077938 323 V 2.216535 3.762233 324 V 2.224096 3.816032 325 V 2.233366 4.360425 326 V 2.257377 3.851468 327 V 2.330097 4.045825 328 V 2.404321 3.780591 329 V 2.435220 3.969206 330 V 2.465366 3.978336 331 V 2.486359 4.083058 332 V 2.492991 6.136362 333 V 2.531298 4.167462 334 V 2.536827 4.263933 335 V 2.540225 3.920362 336 V 2.546931 5.060077 337 V 2.566513 3.654269 338 V 2.586014 4.624059 339 V 2.593324 4.171139 340 V 2.606299 5.340582 341 V 2.614595 4.547196 342 V 2.625860 4.411189 343 V 2.629733 4.299612 344 V 2.637926 4.130809 345 V 2.643977 4.237909 346 V 2.652479 4.250216 347 V 2.667963 4.112482 348 V 2.684655 5.263239 349 V 2.688926 5.692983 350 V 2.695854 6.181930 351 V 2.722955 5.281924 352 V 2.725389 5.416599 353 V 2.729485 5.884669 354 V 2.730645 5.818420 355 V 2.734854 5.711054 356 V 2.747830 5.361431 357 V 2.767451 4.813886 358 V 2.785769 5.939481 359 V 2.803315 5.743476 360 V 2.815733 5.019983 361 V 2.833446 5.256549 362 V 2.844917 5.369798 363 V 2.862057 5.210497 364 V 2.929638 4.835011 365 V 2.938684 5.436787 366 V 2.948212 5.471576 367 V 2.956477 5.877288 368 V 2.977521 5.522216 369 V 2.979382 5.506333 370 V 2.988806 5.925202 371 V 2.996728 6.136513 372 V 3.001868 4.972179 373 V 3.018005 5.157086 374 V 3.038094 5.264705 375 V 3.039346 5.210710 376 V 3.056311 5.070607 377 V 3.064647 5.187909 378 V 3.111931 5.377667 379 V 3.120536 5.213404 380 V 3.128145 5.276565 381 V 3.138839 5.008314 382 V 3.140872 5.172161 383 V 3.144544 5.079511 384 V 3.161422 5.234470 385 V 3.172514 5.278586 386 V 3.178317 5.423748 387 V 3.184674 5.231526 388 V 3.188955 5.045820 389 V 3.200434 5.359269 390 V 3.205653 5.291920 391 V 3.213111 5.408544 392 V 3.233997 5.511029 393 V 3.236919 5.660546 394 V 3.265437 6.006010 395 V 3.283312 6.284593 396 V 3.294581 6.282747 397 V 3.301463 6.106605 398 V 3.312422 5.824602 399 V 3.323293 5.898225 400 V 3.330694 5.829077 401 V 3.335227 5.685454 402 V 3.356799 6.495931 403 V 3.371806 5.376924 404 V 3.385629 5.913694 405 V 3.397160 5.787440 406 V 3.407280 6.312680 407 V 3.412761 5.771570 408 V 3.426513 5.870607 409 V 3.429157 5.545930 410 V 3.438940 5.967998 411 V 3.445697 5.501308 412 V 3.450357 5.951223 413 V 3.464747 5.516254 414 V 3.473320 5.579123 415 V 3.487198 5.425073 416 V 3.492238 6.136607 417 V 3.493992 5.632563 418 V 3.498998 5.650457 419 V 3.524135 5.810378 420 V 3.533200 6.107362 421 V 3.537754 5.684926 422 V 3.541263 5.629412 423 V 3.573241 6.313363 424 V 3.586783 5.822509 425 V 3.603777 5.953965 426 V 3.606845 5.844389 427 V 3.617458 6.118275 428 V 3.625265 6.261993 429 V 3.640080 6.164390 430 V 3.648821 5.956504 431 V 3.661108 5.806333 432 V 3.705398 6.318202 433 V 3.710354 6.085884 434 V 3.719442 6.134879 435 V 3.752942 6.146660 436 V 3.763291 6.290506 437 V 3.764962 6.107990 438 V 3.773721 6.165816 439 V 3.784826 6.143254 440 V 3.788553 6.763645 441 V 3.799846 6.644087 442 V 3.810021 6.282366 443 V 3.819739 6.337909 444 V 3.826183 6.269509 445 V 3.844118 6.288066 446 V 3.851590 6.149458 447 V 3.864269 6.551507 448 V 3.893801 6.077739 449 V 3.968844 5.990875 450 V 3.981948 6.241385 451 V 3.984776 6.184308 452 V 4.013579 6.223716 453 V 4.068593 6.396649 454 V 4.096193 6.480384 455 V 4.179058 6.640038 456 V 4.392741 6.835025 457 V 4.423599 6.819843 458 V 4.443286 7.039587 459 V 4.465307 7.082899 460 V 4.530870 7.282487 461 V 4.540201 7.176482 462 V 4.653215 7.664675 463 V 4.710520 7.673557 464 V 4.736729 8.204625 465 V 4.758038 8.017975 466 V 4.797456 8.721895 467 V 4.817502 7.867749 468 V 4.911187 7.955395 469 V 4.990643 7.644029 470 V 5.135504 8.346014 471 V 5.179004 8.218462 472 V 5.194266 8.271349 473 V 5.410355 9.257322 474 V 5.505491 8.201210 475 V 23.536830 60.271501 476 V 23.549700 60.291425 477 V 23.787597 60.328557 478 V 23.806643 60.326483 479 V 23.867692 60.363419 480 V 23.890508 60.354088 481 V 23.903611 60.394037 482 V 23.938872 60.396991 483 V 23.956552 60.448058 484 V 23.962888 60.437177 485 V 23.985253 60.447810 486 V 24.002196 60.425043 487 V 24.009319 60.429201 488 V 24.065746 60.466458 489 V 35.473029 89.026280 Total kinetic energy from orbitals= 5.940231683857D+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: C14H14N(+1) iminium (MeOH) C1 Storage needed: 720404 in NPA, 958819 in NBO (********** available) GSVD: LWork= 112121 too small for GESVD, short by 139629 words or 139629 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99916 -10.23829 2 C 1 S Val( 2S) 1.01339 -0.38931 3 C 1 S Ryd( 4S) 0.00158 0.94658 4 C 1 S Ryd( 3S) 0.00020 0.74603 5 C 1 S Ryd( 5S) 0.00001 22.90286 6 C 1 px Val( 2p) 0.86667 -0.23436 7 C 1 px Ryd( 4p) 0.00364 0.61414 8 C 1 px Ryd( 3p) 0.00042 0.31496 9 C 1 px Ryd( 5p) 0.00010 3.11933 10 C 1 py Val( 2p) 1.07650 -0.26297 11 C 1 py Ryd( 4p) 0.00271 0.53082 12 C 1 py Ryd( 3p) 0.00018 0.21218 13 C 1 py Ryd( 5p) 0.00012 3.09124 14 C 1 pz Val( 2p) 1.20735 -0.26988 15 C 1 pz Ryd( 4p) 0.00582 0.66778 16 C 1 pz Ryd( 3p) 0.00028 0.22742 17 C 1 pz Ryd( 5p) 0.00008 3.16901 18 C 1 dxy Ryd( 3d) 0.00160 1.76749 19 C 1 dxy Ryd( 4d) 0.00029 3.19095 20 C 1 dxz Ryd( 3d) 0.00061 1.64146 21 C 1 dxz Ryd( 4d) 0.00019 2.80500 22 C 1 dyz Ryd( 3d) 0.00092 1.64795 23 C 1 dyz Ryd( 4d) 0.00016 2.83194 24 C 1 dx2y2 Ryd( 3d) 0.00083 1.66191 25 C 1 dx2y2 Ryd( 4d) 0.00032 2.90072 26 C 1 dz2 Ryd( 3d) 0.00157 1.72576 27 C 1 dz2 Ryd( 4d) 0.00014 3.07207 28 C 2 S Cor( 1S) 1.99898 -10.16742 29 C 2 S Val( 2S) 0.88353 -0.27291 30 C 2 S Ryd( 3S) 0.00094 0.90075 31 C 2 S Ryd( 4S) 0.00020 1.70150 32 C 2 S Ryd( 5S) 0.00001 20.90850 33 C 2 px Val( 2p) 1.04957 -0.20925 34 C 2 px Ryd( 4p) 0.00504 0.95035 35 C 2 px Ryd( 3p) 0.00022 0.79771 36 C 2 px Ryd( 5p) 0.00007 2.82855 37 C 2 py Val( 2p) 1.05702 -0.22208 38 C 2 py Ryd( 3p) 0.00275 0.69413 39 C 2 py Ryd( 4p) 0.00027 0.83020 40 C 2 py Ryd( 5p) 0.00008 2.53064 41 C 2 pz Val( 2p) 1.09413 -0.19280 42 C 2 pz Ryd( 4p) 0.00365 0.99687 43 C 2 pz Ryd( 3p) 0.00041 0.88387 44 C 2 pz Ryd( 5p) 0.00011 3.10505 45 C 2 dxy Ryd( 3d) 0.00081 1.63959 46 C 2 dxy Ryd( 4d) 0.00028 3.40507 47 C 2 dxz Ryd( 3d) 0.00062 1.71098 48 C 2 dxz Ryd( 4d) 0.00065 3.37620 49 C 2 dyz Ryd( 3d) 0.00039 1.45642 50 C 2 dyz Ryd( 4d) 0.00049 3.32076 51 C 2 dx2y2 Ryd( 3d) 0.00033 1.13624 52 C 2 dx2y2 Ryd( 4d) 0.00020 3.35786 53 C 2 dz2 Ryd( 3d) 0.00096 2.12053 54 C 2 dz2 Ryd( 4d) 0.00063 3.41774 55 C 3 S Cor( 1S) 1.99904 -10.14709 56 C 3 S Val( 2S) 0.94173 -0.27846 57 C 3 S Ryd( 4S) 0.00127 1.07080 58 C 3 S Ryd( 3S) 0.00012 0.61884 59 C 3 S Ryd( 5S) 0.00001 21.52606 60 C 3 px Val( 2p) 1.04576 -0.19296 61 C 3 px Ryd( 4p) 0.00344 0.66293 62 C 3 px Ryd( 3p) 0.00032 0.35325 63 C 3 px Ryd( 5p) 0.00013 3.10462 64 C 3 py Val( 2p) 1.01614 -0.20865 65 C 3 py Ryd( 4p) 0.00214 0.54991 66 C 3 py Ryd( 3p) 0.00042 0.31574 67 C 3 py Ryd( 5p) 0.00008 2.91974 68 C 3 pz Val( 2p) 1.17018 -0.17600 69 C 3 pz Ryd( 4p) 0.00604 1.03952 70 C 3 pz Ryd( 3p) 0.00022 0.31520 71 C 3 pz Ryd( 5p) 0.00008 3.34915 72 C 3 dxy Ryd( 3d) 0.00119 2.00255 73 C 3 dxy Ryd( 4d) 0.00018 3.30371 74 C 3 dxz Ryd( 3d) 0.00065 1.67084 75 C 3 dxz Ryd( 4d) 0.00028 3.24501 76 C 3 dyz Ryd( 3d) 0.00052 1.47437 77 C 3 dyz Ryd( 4d) 0.00016 3.08599 78 C 3 dx2y2 Ryd( 3d) 0.00037 1.38261 79 C 3 dx2y2 Ryd( 4d) 0.00014 3.02056 80 C 3 dz2 Ryd( 3d) 0.00083 1.74680 81 C 3 dz2 Ryd( 4d) 0.00070 3.42043 82 C 4 S Cor( 1S) 1.99915 -10.14196 83 C 4 S Val( 2S) 0.95362 -0.27867 84 C 4 S Ryd( 3S) 0.00135 1.10018 85 C 4 S Ryd( 4S) 0.00011 1.25104 86 C 4 S Ryd( 5S) 0.00000 20.76983 87 C 4 px Val( 2p) 1.07212 -0.18183 88 C 4 px Ryd( 4p) 0.00414 0.74403 89 C 4 px Ryd( 3p) 0.00028 0.27710 90 C 4 px Ryd( 5p) 0.00009 3.08710 91 C 4 py Val( 2p) 1.02673 -0.19937 92 C 4 py Ryd( 4p) 0.00271 0.60127 93 C 4 py Ryd( 3p) 0.00025 0.25218 94 C 4 py Ryd( 5p) 0.00005 2.87271 95 C 4 pz Val( 2p) 1.11001 -0.16378 96 C 4 pz Ryd( 4p) 0.00594 0.83641 97 C 4 pz Ryd( 3p) 0.00026 0.34828 98 C 4 pz Ryd( 5p) 0.00015 3.32243 99 C 4 dxy Ryd( 3d) 0.00114 1.71349 100 C 4 dxy Ryd( 4d) 0.00018 3.16450 101 C 4 dxz Ryd( 3d) 0.00059 1.90524 102 C 4 dxz Ryd( 4d) 0.00054 3.25676 103 C 4 dyz Ryd( 3d) 0.00043 1.61230 104 C 4 dyz Ryd( 4d) 0.00033 3.06687 105 C 4 dx2y2 Ryd( 3d) 0.00036 1.35985 106 C 4 dx2y2 Ryd( 4d) 0.00010 2.87092 107 C 4 dz2 Ryd( 3d) 0.00096 1.98939 108 C 4 dz2 Ryd( 4d) 0.00029 3.32673 109 C 5 S Cor( 1S) 1.99915 -10.14170 110 C 5 S Val( 2S) 0.95737 -0.27874 111 C 5 S Ryd( 4S) 0.00114 1.00615 112 C 5 S Ryd( 3S) 0.00010 0.91498 113 C 5 S Ryd( 5S) 0.00001 21.34795 114 C 5 px Val( 2p) 1.09211 -0.18193 115 C 5 px Ryd( 4p) 0.00459 0.78304 116 C 5 px Ryd( 3p) 0.00026 0.27471 117 C 5 px Ryd( 5p) 0.00005 3.10217 118 C 5 py Val( 2p) 1.02605 -0.19795 119 C 5 py Ryd( 4p) 0.00277 0.61090 120 C 5 py Ryd( 3p) 0.00024 0.26136 121 C 5 py Ryd( 5p) 0.00004 2.87629 122 C 5 pz Val( 2p) 1.07529 -0.15805 123 C 5 pz Ryd( 4p) 0.00466 0.76014 124 C 5 pz Ryd( 3p) 0.00046 0.36637 125 C 5 pz Ryd( 5p) 0.00017 3.31622 126 C 5 dxy Ryd( 3d) 0.00103 1.63739 127 C 5 dxy Ryd( 4d) 0.00023 3.10013 128 C 5 dxz Ryd( 3d) 0.00060 1.84185 129 C 5 dxz Ryd( 4d) 0.00041 3.19267 130 C 5 dyz Ryd( 3d) 0.00045 1.66691 131 C 5 dyz Ryd( 4d) 0.00027 3.03686 132 C 5 dx2y2 Ryd( 3d) 0.00044 1.35914 133 C 5 dx2y2 Ryd( 4d) 0.00006 2.79846 134 C 5 dz2 Ryd( 3d) 0.00104 2.22771 135 C 5 dz2 Ryd( 4d) 0.00044 3.33970 136 C 6 S Cor( 1S) 1.99915 -10.14268 137 C 6 S Val( 2S) 0.95347 -0.27916 138 C 6 S Ryd( 4S) 0.00135 1.12117 139 C 6 S Ryd( 3S) 0.00010 1.08347 140 C 6 S Ryd( 5S) 0.00000 20.92616 141 C 6 px Val( 2p) 1.02873 -0.18042 142 C 6 px Ryd( 4p) 0.00311 0.62455 143 C 6 px Ryd( 3p) 0.00032 0.35267 144 C 6 px Ryd( 5p) 0.00013 3.07143 145 C 6 py Val( 2p) 1.00098 -0.19807 146 C 6 py Ryd( 4p) 0.00211 0.53132 147 C 6 py Ryd( 3p) 0.00028 0.29449 148 C 6 py Ryd( 5p) 0.00008 2.87372 149 C 6 pz Val( 2p) 1.17936 -0.16809 150 C 6 pz Ryd( 4p) 0.00742 1.02445 151 C 6 pz Ryd( 3p) 0.00022 0.23130 152 C 6 pz Ryd( 5p) 0.00006 3.34802 153 C 6 dxy Ryd( 3d) 0.00121 2.07201 154 C 6 dxy Ryd( 4d) 0.00018 3.21368 155 C 6 dxz Ryd( 3d) 0.00067 1.73579 156 C 6 dxz Ryd( 4d) 0.00028 3.18556 157 C 6 dyz Ryd( 3d) 0.00055 1.52858 158 C 6 dyz Ryd( 4d) 0.00016 3.00499 159 C 6 dx2y2 Ryd( 3d) 0.00028 1.44549 160 C 6 dx2y2 Ryd( 4d) 0.00013 2.93275 161 C 6 dz2 Ryd( 3d) 0.00078 1.79578 162 C 6 dz2 Ryd( 4d) 0.00069 3.35055 163 C 7 S Cor( 1S) 1.99904 -10.14761 164 C 7 S Val( 2S) 0.93970 -0.27770 165 C 7 S Ryd( 4S) 0.00128 1.05007 166 C 7 S Ryd( 3S) 0.00012 0.68517 167 C 7 S Ryd( 5S) 0.00001 21.55808 168 C 7 px Val( 2p) 1.08791 -0.19744 169 C 7 px Ryd( 4p) 0.00445 0.78291 170 C 7 px Ryd( 3p) 0.00024 0.35483 171 C 7 px Ryd( 5p) 0.00008 3.13880 172 C 7 py Val( 2p) 1.04607 -0.21129 173 C 7 py Ryd( 4p) 0.00271 0.64004 174 C 7 py Ryd( 3p) 0.00039 0.27145 175 C 7 py Ryd( 5p) 0.00005 2.95314 176 C 7 pz Val( 2p) 1.09761 -0.17084 177 C 7 pz Ryd( 4p) 0.00426 0.82763 178 C 7 pz Ryd( 3p) 0.00036 0.39668 179 C 7 pz Ryd( 5p) 0.00015 3.29301 180 C 7 dxy Ryd( 3d) 0.00110 1.69912 181 C 7 dxy Ryd( 4d) 0.00013 3.23034 182 C 7 dxz Ryd( 3d) 0.00059 1.83713 183 C 7 dxz Ryd( 4d) 0.00056 3.33450 184 C 7 dyz Ryd( 3d) 0.00040 1.58536 185 C 7 dyz Ryd( 4d) 0.00036 3.14017 186 C 7 dx2y2 Ryd( 3d) 0.00037 1.30698 187 C 7 dx2y2 Ryd( 4d) 0.00010 2.91149 188 C 7 dz2 Ryd( 3d) 0.00103 1.91903 189 C 7 dz2 Ryd( 4d) 0.00030 3.38757 190 H 8 S Val( 1S) 0.79126 -0.07427 191 H 8 S Ryd( 2S) 0.00065 1.21167 192 H 8 S Ryd( 3S) 0.00014 1.67179 193 H 8 px Ryd( 2p) 0.00023 2.36827 194 H 8 py Ryd( 2p) 0.00024 2.14710 195 H 8 pz Ryd( 2p) 0.00022 2.60126 196 H 9 S Val( 1S) 0.77715 -0.05058 197 H 9 S Ryd( 2S) 0.00050 0.95334 198 H 9 S Ryd( 3S) 0.00016 1.89501 199 H 9 px Ryd( 2p) 0.00011 2.24049 200 H 9 py Ryd( 2p) 0.00015 2.04344 201 H 9 pz Ryd( 2p) 0.00040 2.78366 202 H 10 S Val( 1S) 0.77619 -0.04557 203 H 10 S Ryd( 2S) 0.00033 0.93776 204 H 10 S Ryd( 3S) 0.00016 1.92865 205 H 10 px Ryd( 2p) 0.00030 2.43070 206 H 10 py Ryd( 2p) 0.00024 2.13784 207 H 10 pz Ryd( 2p) 0.00010 2.50046 208 H 11 S Val( 1S) 0.77616 -0.04926 209 H 11 S Ryd( 2S) 0.00049 0.95772 210 H 11 S Ryd( 3S) 0.00016 1.88922 211 H 11 px Ryd( 2p) 0.00024 2.37305 212 H 11 py Ryd( 2p) 0.00022 2.11775 213 H 11 pz Ryd( 2p) 0.00019 2.57872 214 H 12 S Val( 1S) 0.78684 -0.06888 215 H 12 S Ryd( 2S) 0.00065 1.21108 216 H 12 S Ryd( 3S) 0.00014 1.65430 217 H 12 px Ryd( 2p) 0.00011 2.25002 218 H 12 py Ryd( 2p) 0.00014 2.06344 219 H 12 pz Ryd( 2p) 0.00043 2.79618 220 N 13 S Cor( 1S) 1.99929 -14.38292 221 N 13 S Val( 2S) 1.25657 -0.74007 222 N 13 S Ryd( 4S) 0.00143 1.36266 223 N 13 S Ryd( 3S) 0.00015 0.95665 224 N 13 S Ryd( 5S) 0.00000 35.04066 225 N 13 px Val( 2p) 1.31592 -0.44081 226 N 13 px Ryd( 4p) 0.00189 1.01201 227 N 13 px Ryd( 3p) 0.00034 0.86775 228 N 13 px Ryd( 5p) 0.00006 4.22613 229 N 13 py Val( 2p) 1.40267 -0.44205 230 N 13 py Ryd( 4p) 0.00265 0.85029 231 N 13 py Ryd( 3p) 0.00027 0.74214 232 N 13 py Ryd( 5p) 0.00007 4.23648 233 N 13 pz Val( 2p) 1.45205 -0.44755 234 N 13 pz Ryd( 3p) 0.00196 0.53630 235 N 13 pz Ryd( 4p) 0.00062 0.58102 236 N 13 pz Ryd( 5p) 0.00003 3.80889 237 N 13 dxy Ryd( 3d) 0.00119 1.63052 238 N 13 dxy Ryd( 4d) 0.00013 4.86704 239 N 13 dxz Ryd( 3d) 0.00127 1.52065 240 N 13 dxz Ryd( 4d) 0.00009 4.74963 241 N 13 dyz Ryd( 3d) 0.00066 1.33838 242 N 13 dyz Ryd( 4d) 0.00008 4.58432 243 N 13 dx2y2 Ryd( 3d) 0.00153 1.68095 244 N 13 dx2y2 Ryd( 4d) 0.00024 4.93011 245 N 13 dz2 Ryd( 3d) 0.00145 1.39878 246 N 13 dz2 Ryd( 4d) 0.00005 4.66420 247 C 14 S Cor( 1S) 1.99917 -10.28654 248 C 14 S Val( 2S) 0.91537 -0.36420 249 C 14 S Ryd( 3S) 0.00349 0.92159 250 C 14 S Ryd( 4S) 0.00015 2.25976 251 C 14 S Ryd( 5S) 0.00003 19.49690 252 C 14 px Val( 2p) 0.91349 -0.21835 253 C 14 px Ryd( 4p) 0.00483 0.87447 254 C 14 px Ryd( 3p) 0.00040 0.54256 255 C 14 px Ryd( 5p) 0.00013 2.95840 256 C 14 py Val( 2p) 1.09719 -0.26530 257 C 14 py Ryd( 4p) 0.00597 0.91604 258 C 14 py Ryd( 3p) 0.00023 0.36100 259 C 14 py Ryd( 5p) 0.00013 2.99250 260 C 14 pz Val( 2p) 0.79184 -0.29391 261 C 14 pz Ryd( 4p) 0.00167 0.49655 262 C 14 pz Ryd( 3p) 0.00039 0.25486 263 C 14 pz Ryd( 5p) 0.00007 2.66802 264 C 14 dxy Ryd( 3d) 0.00091 2.24567 265 C 14 dxy Ryd( 4d) 0.00030 2.93774 266 C 14 dxz Ryd( 3d) 0.00110 1.98527 267 C 14 dxz Ryd( 4d) 0.00010 2.61020 268 C 14 dyz Ryd( 3d) 0.00041 1.86604 269 C 14 dyz Ryd( 4d) 0.00020 2.38580 270 C 14 dx2y2 Ryd( 3d) 0.00097 2.31238 271 C 14 dx2y2 Ryd( 4d) 0.00043 3.07301 272 C 14 dz2 Ryd( 3d) 0.00089 1.98807 273 C 14 dz2 Ryd( 4d) 0.00014 2.53238 274 C 15 S Cor( 1S) 1.99900 -10.20813 275 C 15 S Val( 2S) 0.88438 -0.30704 276 C 15 S Ryd( 3S) 0.00073 1.10784 277 C 15 S Ryd( 4S) 0.00009 1.44421 278 C 15 S Ryd( 5S) 0.00001 20.33456 279 C 15 px Val( 2p) 1.07168 -0.24204 280 C 15 px Ryd( 4p) 0.00613 1.15777 281 C 15 px Ryd( 3p) 0.00014 0.65893 282 C 15 px Ryd( 5p) 0.00010 3.16735 283 C 15 py Val( 2p) 1.10889 -0.24474 284 C 15 py Ryd( 4p) 0.00373 1.11485 285 C 15 py Ryd( 3p) 0.00022 0.59139 286 C 15 py Ryd( 5p) 0.00012 3.07372 287 C 15 pz Val( 2p) 1.08947 -0.27278 288 C 15 pz Ryd( 4p) 0.00153 0.56353 289 C 15 pz Ryd( 3p) 0.00018 0.49786 290 C 15 pz Ryd( 5p) 0.00007 2.52035 291 C 15 dxy Ryd( 3d) 0.00088 2.01052 292 C 15 dxy Ryd( 4d) 0.00072 3.48028 293 C 15 dxz Ryd( 3d) 0.00055 1.27145 294 C 15 dxz Ryd( 4d) 0.00021 3.37066 295 C 15 dyz Ryd( 3d) 0.00057 1.37805 296 C 15 dyz Ryd( 4d) 0.00033 3.33841 297 C 15 dx2y2 Ryd( 3d) 0.00091 1.94193 298 C 15 dx2y2 Ryd( 4d) 0.00070 3.47988 299 C 15 dz2 Ryd( 3d) 0.00073 1.43594 300 C 15 dz2 Ryd( 4d) 0.00017 3.38666 301 C 16 S Cor( 1S) 1.99909 -10.19262 302 C 16 S Val( 2S) 0.94795 -0.32263 303 C 16 S Ryd( 4S) 0.00120 0.96166 304 C 16 S Ryd( 3S) 0.00009 0.80171 305 C 16 S Ryd( 5S) 0.00002 21.37209 306 C 16 px Val( 2p) 1.04378 -0.20769 307 C 16 px Ryd( 4p) 0.00348 0.78684 308 C 16 px Ryd( 3p) 0.00042 0.45235 309 C 16 px Ryd( 5p) 0.00017 3.29463 310 C 16 py Val( 2p) 1.15015 -0.21717 311 C 16 py Ryd( 4p) 0.00547 0.94151 312 C 16 py Ryd( 3p) 0.00021 0.26838 313 C 16 py Ryd( 5p) 0.00007 3.35968 314 C 16 pz Val( 2p) 0.95350 -0.25303 315 C 16 pz Ryd( 4p) 0.00137 0.46799 316 C 16 pz Ryd( 3p) 0.00033 0.24080 317 C 16 pz Ryd( 5p) 0.00005 2.75885 318 C 16 dxy Ryd( 3d) 0.00077 1.80885 319 C 16 dxy Ryd( 4d) 0.00031 3.32655 320 C 16 dxz Ryd( 3d) 0.00068 1.58444 321 C 16 dxz Ryd( 4d) 0.00018 3.04251 322 C 16 dyz Ryd( 3d) 0.00062 1.37771 323 C 16 dyz Ryd( 4d) 0.00014 2.95704 324 C 16 dx2y2 Ryd( 3d) 0.00064 1.97022 325 C 16 dx2y2 Ryd( 4d) 0.00065 3.38433 326 C 16 dz2 Ryd( 3d) 0.00085 1.53831 327 C 16 dz2 Ryd( 4d) 0.00007 3.03026 328 C 17 S Cor( 1S) 1.99915 -10.17675 329 C 17 S Val( 2S) 0.95798 -0.31521 330 C 17 S Ryd( 4S) 0.00133 1.14640 331 C 17 S Ryd( 3S) 0.00011 1.06560 332 C 17 S Ryd( 5S) 0.00000 20.80825 333 C 17 px Val( 2p) 1.12476 -0.20488 334 C 17 px Ryd( 4p) 0.00559 0.88240 335 C 17 px Ryd( 3p) 0.00025 0.26676 336 C 17 px Ryd( 5p) 0.00010 3.23280 337 C 17 py Val( 2p) 1.08537 -0.20460 338 C 17 py Ryd( 4p) 0.00502 0.76044 339 C 17 py Ryd( 3p) 0.00028 0.33265 340 C 17 py Ryd( 5p) 0.00014 3.18860 341 C 17 pz Val( 2p) 1.00568 -0.24390 342 C 17 pz Ryd( 4p) 0.00183 0.50881 343 C 17 pz Ryd( 3p) 0.00020 0.23924 344 C 17 pz Ryd( 5p) 0.00004 2.69185 345 C 17 dxy Ryd( 3d) 0.00075 2.07892 346 C 17 dxy Ryd( 4d) 0.00061 3.32421 347 C 17 dxz Ryd( 3d) 0.00053 1.41913 348 C 17 dxz Ryd( 4d) 0.00021 2.94055 349 C 17 dyz Ryd( 3d) 0.00056 1.49606 350 C 17 dyz Ryd( 4d) 0.00014 2.96256 351 C 17 dx2y2 Ryd( 3d) 0.00073 1.88341 352 C 17 dx2y2 Ryd( 4d) 0.00035 3.26790 353 C 17 dz2 Ryd( 3d) 0.00098 1.60401 354 C 17 dz2 Ryd( 4d) 0.00005 2.95440 355 C 18 S Cor( 1S) 1.99917 -10.18635 356 C 18 S Val( 2S) 0.96690 -0.32384 357 C 18 S Ryd( 3S) 0.00107 0.96414 358 C 18 S Ryd( 4S) 0.00010 1.12362 359 C 18 S Ryd( 5S) 0.00001 21.14053 360 C 18 px Val( 2p) 1.13947 -0.20392 361 C 18 px Ryd( 4p) 0.00613 0.87019 362 C 18 px Ryd( 3p) 0.00024 0.31848 363 C 18 px Ryd( 5p) 0.00006 3.25934 364 C 18 py Val( 2p) 1.06444 -0.19881 365 C 18 py Ryd( 4p) 0.00434 0.72086 366 C 18 py Ryd( 3p) 0.00039 0.35557 367 C 18 py Ryd( 5p) 0.00014 3.23285 368 C 18 pz Val( 2p) 0.91983 -0.24149 369 C 18 pz Ryd( 4p) 0.00114 0.45526 370 C 18 pz Ryd( 3p) 0.00022 0.29111 371 C 18 pz Ryd( 5p) 0.00005 2.66503 372 C 18 dxy Ryd( 3d) 0.00073 1.87603 373 C 18 dxy Ryd( 4d) 0.00054 3.28069 374 C 18 dxz Ryd( 3d) 0.00072 1.46482 375 C 18 dxz Ryd( 4d) 0.00009 2.90108 376 C 18 dyz Ryd( 3d) 0.00069 1.66554 377 C 18 dyz Ryd( 4d) 0.00017 2.97780 378 C 18 dx2y2 Ryd( 3d) 0.00079 1.88457 379 C 18 dx2y2 Ryd( 4d) 0.00045 3.25041 380 C 18 dz2 Ryd( 3d) 0.00079 1.50557 381 C 18 dz2 Ryd( 4d) 0.00010 2.96677 382 C 19 S Cor( 1S) 1.99916 -10.17979 383 C 19 S Val( 2S) 0.95808 -0.31790 384 C 19 S Ryd( 4S) 0.00131 1.17908 385 C 19 S Ryd( 3S) 0.00010 1.10976 386 C 19 S Ryd( 5S) 0.00000 20.73187 387 C 19 px Val( 2p) 1.04974 -0.20133 388 C 19 px Ryd( 4p) 0.00401 0.70763 389 C 19 px Ryd( 3p) 0.00029 0.36682 390 C 19 px Ryd( 5p) 0.00016 3.19799 391 C 19 py Val( 2p) 1.16652 -0.21055 392 C 19 py Ryd( 4p) 0.00670 0.95506 393 C 19 py Ryd( 3p) 0.00020 0.21204 394 C 19 py Ryd( 5p) 0.00005 3.26249 395 C 19 pz Val( 2p) 0.98898 -0.24482 396 C 19 pz Ryd( 4p) 0.00153 0.47916 397 C 19 pz Ryd( 3p) 0.00021 0.24167 398 C 19 pz Ryd( 5p) 0.00004 2.70332 399 C 19 dxy Ryd( 3d) 0.00080 1.87904 400 C 19 dxy Ryd( 4d) 0.00031 3.27079 401 C 19 dxz Ryd( 3d) 0.00054 1.62419 402 C 19 dxz Ryd( 4d) 0.00017 2.98785 403 C 19 dyz Ryd( 3d) 0.00069 1.40579 404 C 19 dyz Ryd( 4d) 0.00015 2.91441 405 C 19 dx2y2 Ryd( 3d) 0.00067 1.99908 406 C 19 dx2y2 Ryd( 4d) 0.00066 3.31166 407 C 19 dz2 Ryd( 3d) 0.00087 1.55898 408 C 19 dz2 Ryd( 4d) 0.00007 2.97015 409 C 20 S Cor( 1S) 1.99906 -10.19351 410 C 20 S Val( 2S) 0.94066 -0.31997 411 C 20 S Ryd( 4S) 0.00124 0.98461 412 C 20 S Ryd( 3S) 0.00008 0.69745 413 C 20 S Ryd( 5S) 0.00002 21.44310 414 C 20 px Val( 2p) 1.13074 -0.22441 415 C 20 px Ryd( 4p) 0.00467 0.95772 416 C 20 px Ryd( 3p) 0.00026 0.40996 417 C 20 px Ryd( 5p) 0.00011 3.30281 418 C 20 py Val( 2p) 1.06102 -0.20689 419 C 20 py Ryd( 4p) 0.00354 0.78989 420 C 20 py Ryd( 3p) 0.00038 0.41956 421 C 20 py Ryd( 5p) 0.00016 3.20297 422 C 20 pz Val( 2p) 0.98893 -0.25752 423 C 20 pz Ryd( 4p) 0.00164 0.51202 424 C 20 pz Ryd( 3p) 0.00042 0.23073 425 C 20 pz Ryd( 5p) 0.00003 2.76147 426 C 20 dxy Ryd( 3d) 0.00058 2.09433 427 C 20 dxy Ryd( 4d) 0.00058 3.39468 428 C 20 dxz Ryd( 3d) 0.00061 1.39017 429 C 20 dxz Ryd( 4d) 0.00021 2.96561 430 C 20 dyz Ryd( 3d) 0.00056 1.47582 431 C 20 dyz Ryd( 4d) 0.00015 3.00294 432 C 20 dx2y2 Ryd( 3d) 0.00080 1.84323 433 C 20 dx2y2 Ryd( 4d) 0.00038 3.30705 434 C 20 dz2 Ryd( 3d) 0.00090 1.60709 435 C 20 dz2 Ryd( 4d) 0.00007 2.99916 436 H 21 S Val( 1S) 0.79158 -0.11359 437 H 21 S Ryd( 2S) 0.00077 1.40877 438 H 21 S Ryd( 3S) 0.00013 1.45887 439 H 21 px Ryd( 2p) 0.00022 2.56546 440 H 21 py Ryd( 2p) 0.00021 2.48686 441 H 21 pz Ryd( 2p) 0.00024 1.96131 442 H 22 S Val( 1S) 0.76671 -0.07796 443 H 22 S Ryd( 2S) 0.00044 0.99352 444 H 22 S Ryd( 3S) 0.00016 1.81766 445 H 22 px Ryd( 2p) 0.00006 2.38829 446 H 22 py Ryd( 2p) 0.00038 2.68089 447 H 22 pz Ryd( 2p) 0.00020 1.92624 448 H 23 S Val( 1S) 0.76881 -0.07561 449 H 23 S Ryd( 2S) 0.00027 0.90672 450 H 23 S Ryd( 3S) 0.00016 1.90079 451 H 23 px Ryd( 2p) 0.00033 2.63620 452 H 23 py Ryd( 2p) 0.00013 2.43420 453 H 23 pz Ryd( 2p) 0.00016 1.89953 454 H 24 S Val( 1S) 0.76498 -0.07531 455 H 24 S Ryd( 2S) 0.00045 0.98980 456 H 24 S Ryd( 3S) 0.00015 1.80523 457 H 24 px Ryd( 2p) 0.00026 2.58715 458 H 24 py Ryd( 2p) 0.00015 2.44689 459 H 24 pz Ryd( 2p) 0.00023 1.96006 460 H 25 S Val( 1S) 0.77752 -0.09809 461 H 25 S Ryd( 2S) 0.00050 1.21828 462 H 25 S Ryd( 3S) 0.00012 1.58115 463 H 25 px Ryd( 2p) 0.00006 2.39893 464 H 25 py Ryd( 2p) 0.00042 2.67515 465 H 25 pz Ryd( 2p) 0.00019 1.93517 466 H 26 S Val( 1S) 0.78138 -0.15535 467 H 26 S Ryd( 2S) 0.00082 1.15619 468 H 26 S Ryd( 3S) 0.00009 1.66394 469 H 26 px Ryd( 2p) 0.00005 2.37130 470 H 26 py Ryd( 2p) 0.00039 2.63834 471 H 26 pz Ryd( 2p) 0.00015 1.88641 472 H 27 S Val( 1S) 0.58295 -0.10448 473 H 27 S Ryd( 2S) 0.00248 0.47444 474 H 27 S Ryd( 3S) 0.00034 2.02807 475 H 27 px Ryd( 2p) 0.00023 2.21102 476 H 27 py Ryd( 2p) 0.00034 2.71974 477 H 27 pz Ryd( 2p) 0.00045 1.91956 478 H 28 S Val( 1S) 0.77758 -0.12955 479 H 28 S Ryd( 2S) 0.00084 0.77908 480 H 28 S Ryd( 3S) 0.00009 1.93382 481 H 28 px Ryd( 2p) 0.00010 2.17707 482 H 28 py Ryd( 2p) 0.00037 2.65053 483 H 28 pz Ryd( 2p) 0.00013 2.11198 484 H 29 S Val( 1S) 0.76935 -0.12025 485 H 29 S Ryd( 2S) 0.00077 0.75819 486 H 29 S Ryd( 3S) 0.00010 1.88548 487 H 29 px Ryd( 2p) 0.00010 2.18421 488 H 29 py Ryd( 2p) 0.00012 2.05183 489 H 29 pz Ryd( 2p) 0.00033 2.68660 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 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 C 7 Population inversion found on atom N 13 Population inversion found on atom C 14 Population inversion found on atom C 15 Population inversion found on atom C 16 Population inversion found on atom C 17 Population inversion found on atom C 18 Population inversion found on atom C 19 Population inversion found on atom C 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18483 1.99916 4.16391 0.02177 6.18483 C 2 -0.10235 1.99898 4.08424 0.01913 6.10235 C 3 -0.19213 1.99904 4.17381 0.01928 6.19213 C 4 -0.18187 1.99915 4.16247 0.02025 6.18187 C 5 -0.16941 1.99915 4.15082 0.01944 6.16941 C 6 -0.18181 1.99915 4.16255 0.02011 6.18181 C 7 -0.18937 1.99904 4.17130 0.01904 6.18937 H 8 0.20726 0.00000 0.79126 0.00147 0.79274 H 9 0.22154 0.00000 0.77715 0.00131 0.77846 H 10 0.22269 0.00000 0.77619 0.00112 0.77731 H 11 0.22254 0.00000 0.77616 0.00130 0.77746 H 12 0.21169 0.00000 0.78684 0.00146 0.78831 N 13 -0.44266 1.99929 5.42721 0.01617 7.44266 C 14 0.26003 1.99917 3.71789 0.02291 5.73997 C 15 -0.17224 1.99900 4.15443 0.01881 6.17224 C 16 -0.11224 1.99909 4.09538 0.01777 6.11224 C 17 -0.19274 1.99915 4.17379 0.01980 6.19274 C 18 -0.10874 1.99917 4.09064 0.01894 6.10874 C 19 -0.18201 1.99916 4.16332 0.01953 6.18201 C 20 -0.13779 1.99906 4.12135 0.01737 6.13779 H 21 0.20685 0.00000 0.79158 0.00157 0.79315 H 22 0.23206 0.00000 0.76671 0.00123 0.76794 H 23 0.23013 0.00000 0.76881 0.00105 0.76987 H 24 0.23378 0.00000 0.76498 0.00124 0.76622 H 25 0.22118 0.00000 0.77752 0.00130 0.77882 H 26 0.21711 0.00000 0.78138 0.00150 0.78289 H 27 0.41320 0.00000 0.58295 0.00385 0.58680 H 28 0.22089 0.00000 0.77758 0.00153 0.77911 H 29 0.22923 0.00000 0.76935 0.00142 0.77077 ======================================================================= * Total * 1.00000 29.98676 73.70155 0.31169 104.00000 Natural Population -------------------------------------------------------- Core 29.98676 ( 99.9559% of 30) Valence 73.70155 ( 99.5967% of 74) Natural Minimal Basis 103.68831 ( 99.7003% of 104) Natural Rydberg Basis 0.31169 ( 0.2997% of 104) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.15)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.88)2p( 3.20)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 5 [core]2S( 0.96)2p( 3.19)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 8 1S( 0.79) H 9 1S( 0.78) H 10 1S( 0.78) H 11 1S( 0.78) H 12 1S( 0.79) N 13 [core]2S( 1.26)2p( 4.17)3d( 0.01)4p( 0.01) C 14 [core]2S( 0.92)2p( 2.80)4p( 0.01) C 15 [core]2S( 0.88)2p( 3.27)4p( 0.01) C 16 [core]2S( 0.95)2p( 3.15)4p( 0.01) C 17 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 18 [core]2S( 0.97)2p( 3.12)4p( 0.01) C 19 [core]2S( 0.96)2p( 3.21)4p( 0.01) C 20 [core]2S( 0.94)2p( 3.18)4p( 0.01) H 21 1S( 0.79) H 22 1S( 0.77) H 23 1S( 0.77) H 24 1S( 0.76) H 25 1S( 0.78) H 26 1S( 0.78) H 27 1S( 0.58) H 28 1S( 0.78) H 29 1S( 0.77) 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 97.37321 6.62679 15 31 0 6 6 7 0.50 2(2) 1.90 97.37321 6.62679 15 31 0 6 6 7 0.50 3(1) 1.80 97.37321 6.62679 15 31 0 6 6 7 0.50 4(2) 1.80 97.37321 6.62679 15 31 0 6 6 7 0.50 5(1) 1.70 97.37321 6.62679 15 31 0 6 6 7 0.50 6(2) 1.70 97.37321 6.62679 15 31 0 6 6 7 0.50 7(1) 1.60 100.63991 3.36009 15 36 0 1 1 7 0.43 8(2) 1.60 100.60626 3.39374 15 36 0 1 1 7 0.45 9(3) 1.60 100.04242 3.95758 15 35 0 2 2 7 0.44 10(4) 1.60 100.63991 3.36009 15 36 0 1 1 7 0.43 11(1) 1.50 101.11375 2.88625 15 37 0 0 0 7 0.46 12(2) 1.50 101.03604 2.96396 15 37 0 0 0 7 0.50 13(3) 1.50 100.63991 3.36009 15 36 0 1 1 7 0.43 14(4) 1.50 100.60626 3.39374 15 36 0 1 1 7 0.45 15(5) 1.50 100.04242 3.95758 15 35 0 2 2 7 0.44 16(6) 1.50 100.63991 3.36009 15 36 0 1 1 7 0.43 17(7) 1.50 100.60626 3.39374 15 36 0 1 1 7 0.45 18(8) 1.50 100.04242 3.95758 15 35 0 2 2 7 0.44 19(9) 1.50 100.63991 3.36009 15 36 0 1 1 7 0.43 20(1) 1.50 101.11375 2.88625 15 37 0 0 0 7 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 29.98678 ( 99.956% of 30) Valence Lewis 71.12696 ( 96.118% of 74) ================== ============================ Total Lewis 101.11375 ( 97.225% of 104) ----------------------------------------------------- Valence non-Lewis 2.68350 ( 2.580% of 104) Rydberg non-Lewis 0.20276 ( 0.195% of 104) ================== ============================ Total non-Lewis 2.88625 ( 2.775% of 104) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97229) BD ( 1) C 1 - C 2 ( 51.35%) 0.7166* C 1 s( 32.06%)p 2.12( 67.85%)d 0.00( 0.10%) 0.0002 0.5660 0.0124 -0.0066 0.0002 -0.6182 0.0056 0.0076 0.0026 0.4435 0.0137 -0.0077 0.0006 0.3151 0.0032 -0.0027 0.0021 -0.0230 0.0014 -0.0146 0.0007 0.0125 -0.0024 -0.0004 0.0019 -0.0086 0.0027 ( 48.65%) 0.6975* C 2 s( 29.40%)p 2.40( 70.55%)d 0.00( 0.05%) 0.0001 0.5422 0.0042 -0.0016 -0.0008 0.6365 0.0115 -0.0060 -0.0044 -0.4498 0.0021 0.0027 0.0010 -0.3128 -0.0004 0.0031 0.0010 -0.0106 -0.0102 -0.0034 -0.0093 -0.0006 0.0063 0.0092 0.0047 0.0029 -0.0076 2. (1.98426) BD ( 1) C 1 - N 13 ( 34.97%) 0.5914* C 1 s( 20.49%)p 3.87( 79.35%)d 0.01( 0.16%) 0.0001 0.4517 0.0283 0.0041 -0.0005 0.7664 -0.0382 -0.0076 -0.0021 0.4469 -0.0207 -0.0022 0.0023 0.0654 0.0142 -0.0043 -0.0009 0.0285 0.0076 0.0060 0.0004 0.0035 -0.0011 0.0160 0.0027 -0.0205 -0.0011 ( 65.03%) 0.8064* N 13 s( 34.15%)p 1.93( 65.79%)d 0.00( 0.06%) -0.0001 0.5844 -0.0024 -0.0008 0.0002 -0.6900 -0.0073 0.0098 0.0017 -0.4192 -0.0102 0.0033 -0.0016 -0.0763 0.0073 -0.0030 0.0009 0.0164 0.0016 0.0022 -0.0009 -0.0046 0.0028 0.0041 0.0009 -0.0164 0.0027 3. (1.97808) BD ( 1) C 1 - H 28 ( 61.08%) 0.7815* C 1 s( 24.07%)p 3.15( 75.83%)d 0.00( 0.10%) 0.0001 -0.4904 0.0127 -0.0007 0.0000 -0.1181 -0.0139 0.0016 0.0018 0.7560 -0.0007 0.0057 0.0015 -0.4150 -0.0207 -0.0009 -0.0003 0.0145 -0.0040 -0.0058 0.0009 0.0213 0.0017 0.0154 0.0048 -0.0028 0.0023 ( 38.92%) 0.6239* H 28 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0002 -0.0027 -0.0194 0.0074 4. (1.97192) BD ( 1) C 1 - H 29 ( 61.41%) 0.7837* C 1 s( 23.47%)p 3.26( 76.43%)d 0.00( 0.09%) 0.0002 -0.4843 0.0137 -0.0039 -0.0003 0.1120 0.0033 -0.0020 -0.0018 0.1699 -0.0158 0.0034 0.0010 0.8499 0.0157 0.0066 0.0018 0.0026 -0.0020 -0.0053 -0.0018 -0.0022 -0.0039 0.0030 0.0004 -0.0293 -0.0012 ( 38.59%) 0.6212* H 29 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0004 -0.0053 -0.0064 -0.0175 5. (1.97311) BD ( 1) C 2 - C 3 ( 51.23%) 0.7158* C 2 s( 35.35%)p 1.83( 64.58%)d 0.00( 0.07%) -0.0000 0.5946 -0.0027 0.0003 0.0004 -0.4819 -0.0011 0.0011 0.0002 0.3901 0.0023 -0.0021 0.0002 -0.5109 0.0184 0.0037 0.0002 -0.0151 -0.0076 0.0024 0.0138 -0.0059 -0.0103 0.0031 0.0012 0.0044 0.0006 ( 48.77%) 0.6983* C 3 s( 35.55%)p 1.81( 64.34%)d 0.00( 0.11%) 0.0001 0.5962 -0.0063 0.0028 0.0012 0.5198 -0.0215 -0.0070 -0.0009 -0.3875 0.0178 0.0053 0.0010 0.4710 0.0155 -0.0095 0.0032 -0.0209 -0.0002 0.0141 0.0081 -0.0123 -0.0053 0.0066 -0.0006 0.0128 -0.0056 6. (1.68390) BD ( 2) C 2 - C 3 ( 53.03%) 0.7282* C 2 s( 0.03%)p99.99( 99.96%)d 0.67( 0.02%) 0.0001 -0.0127 0.0097 -0.0004 0.0003 0.5953 0.0083 0.0044 0.0011 0.8023 0.0086 0.0093 0.0053 0.0360 -0.0035 -0.0008 -0.0006 0.0010 -0.0031 -0.0024 -0.0031 -0.0019 -0.0032 -0.0045 -0.0096 -0.0043 -0.0004 ( 46.97%) 0.6854* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0048 0.0045 -0.0024 -0.0004 0.5884 0.0085 0.0061 0.0023 0.8078 0.0061 0.0133 0.0028 0.0217 -0.0008 0.0011 0.0001 0.0060 -0.0015 0.0088 0.0027 0.0121 0.0039 0.0090 0.0016 -0.0016 0.0016 7. (1.97274) BD ( 1) C 2 - C 7 ( 51.17%) 0.7153* C 2 s( 35.14%)p 1.84( 64.79%)d 0.00( 0.07%) 0.0000 0.5928 -0.0031 0.0008 0.0004 -0.0858 -0.0089 -0.0003 -0.0002 0.0373 0.0101 -0.0004 0.0002 0.7992 -0.0107 -0.0053 0.0001 -0.0112 0.0025 -0.0023 -0.0039 0.0033 0.0018 0.0048 -0.0008 0.0132 0.0181 ( 48.83%) 0.6988* C 7 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.11%) 0.0001 0.5959 -0.0062 0.0023 0.0011 0.1381 -0.0223 -0.0006 -0.0019 -0.0541 0.0190 -0.0007 0.0019 -0.7878 0.0068 0.0129 -0.0014 -0.0122 0.0072 -0.0026 -0.0039 -0.0020 0.0031 0.0047 -0.0026 0.0289 0.0062 8. (1.97749) BD ( 1) C 3 - C 4 ( 50.61%) 0.7114* C 3 s( 35.92%)p 1.78( 63.98%)d 0.00( 0.11%) -0.0000 0.5991 -0.0168 -0.0018 -0.0001 -0.6081 0.0231 0.0051 -0.0002 0.4393 -0.0189 -0.0045 0.0000 0.2740 0.0309 -0.0081 0.0015 -0.0239 -0.0008 -0.0132 -0.0048 0.0088 0.0037 0.0078 0.0005 0.0063 -0.0096 ( 49.39%) 0.7028* C 4 s( 35.41%)p 1.82( 64.47%)d 0.00( 0.12%) 0.0001 0.5949 -0.0138 -0.0008 0.0000 0.5986 -0.0004 0.0100 0.0012 -0.4241 -0.0010 -0.0072 -0.0008 -0.3229 0.0459 -0.0009 0.0014 -0.0300 0.0013 -0.0079 -0.0063 0.0044 0.0053 0.0101 -0.0004 -0.0016 -0.0079 9. (1.97866) BD ( 1) C 3 - H 12 ( 60.65%) 0.7788* C 3 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.04%) 0.0004 -0.5325 -0.0187 0.0009 0.0011 -0.1087 -0.0144 0.0010 -0.0000 0.0537 0.0067 -0.0009 -0.0001 0.8370 0.0101 0.0013 -0.0026 0.0022 -0.0032 0.0052 0.0020 -0.0026 -0.0014 -0.0020 0.0018 -0.0160 -0.0112 ( 39.35%) 0.6273* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0008 0.0016 -0.0015 -0.0208 10. (1.97950) BD ( 1) C 4 - C 5 ( 50.16%) 0.7083* C 4 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) 0.0001 0.5973 -0.0119 0.0001 0.0001 -0.1237 0.0354 0.0023 0.0012 0.0635 -0.0252 -0.0020 -0.0009 0.7877 -0.0117 0.0119 0.0004 -0.0119 0.0080 -0.0004 -0.0037 -0.0020 0.0025 0.0038 -0.0025 0.0286 0.0058 ( 49.84%) 0.7060* C 5 s( 35.57%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5963 -0.0115 -0.0000 0.0003 0.0898 0.0302 -0.0050 0.0013 -0.0258 -0.0229 0.0031 -0.0009 -0.7952 0.0231 0.0107 -0.0002 -0.0130 0.0088 -0.0094 -0.0009 0.0041 0.0006 0.0045 -0.0028 0.0266 0.0061 11. (1.63003) BD ( 2) C 4 - C 5 ( 50.57%) 0.7111* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0014 0.0027 0.0005 0.0002 0.5888 0.0093 -0.0090 0.0016 0.8072 0.0126 -0.0110 0.0023 0.0286 0.0005 -0.0007 0.0000 0.0042 -0.0012 0.0094 0.0025 0.0123 0.0040 0.0111 -0.0012 0.0001 0.0008 ( 49.43%) 0.7031* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0017 0.0022 0.0005 0.0003 0.5883 0.0087 0.0090 0.0018 0.8071 0.0119 0.0115 0.0023 0.0388 0.0001 -0.0001 0.0004 0.0060 -0.0006 -0.0069 -0.0027 -0.0106 -0.0036 0.0143 -0.0003 -0.0012 0.0000 12. (1.97867) BD ( 1) C 4 - H 11 ( 61.16%) 0.7821* C 4 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) 0.0004 -0.5360 -0.0209 -0.0005 0.0001 0.5266 0.0095 -0.0020 -0.0011 -0.4034 -0.0082 0.0018 0.0007 0.5210 0.0127 -0.0019 -0.0009 0.0076 0.0044 -0.0134 -0.0074 0.0101 0.0054 -0.0019 -0.0012 -0.0007 0.0000 ( 38.84%) 0.6232* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 -0.0130 0.0097 -0.0127 13. (1.97938) BD ( 1) C 5 - C 6 ( 49.81%) 0.7058* C 5 s( 35.47%)p 1.82( 64.42%)d 0.00( 0.11%) 0.0000 0.5955 -0.0115 -0.0000 0.0003 0.4857 0.0102 -0.0094 0.0010 -0.3774 -0.0053 0.0069 -0.0006 0.5135 -0.0430 -0.0038 -0.0011 -0.0256 0.0037 0.0126 0.0082 -0.0108 -0.0056 0.0074 -0.0016 0.0046 -0.0031 ( 50.19%) 0.7084* C 6 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0001 0.5969 -0.0117 -0.0001 0.0000 -0.5063 0.0322 -0.0045 0.0008 0.4004 -0.0224 0.0041 -0.0005 -0.4729 -0.0218 -0.0108 -0.0013 -0.0202 0.0015 0.0136 0.0079 -0.0124 -0.0051 0.0055 -0.0009 0.0140 -0.0057 14. (1.97878) BD ( 1) C 5 - H 10 ( 61.17%) 0.7821* C 5 s( 28.83%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0004 -0.5366 -0.0189 -0.0000 0.0006 0.6387 0.0129 0.0023 -0.0012 -0.4515 -0.0096 -0.0018 0.0008 -0.3149 -0.0067 -0.0012 0.0006 0.0118 0.0063 0.0098 0.0052 -0.0071 -0.0038 -0.0043 -0.0023 0.0074 0.0038 ( 38.83%) 0.6232* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0001 -0.0010 -0.0157 0.0110 0.0077 15. (1.97740) BD ( 1) C 6 - C 7 ( 49.37%) 0.7026* C 6 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.12%) 0.0001 0.5955 -0.0140 -0.0005 0.0001 0.6137 -0.0244 0.0078 0.0004 -0.4357 0.0203 -0.0053 0.0000 -0.2742 -0.0330 -0.0079 -0.0022 -0.0261 0.0000 -0.0142 -0.0043 0.0085 0.0042 0.0092 -0.0000 0.0048 -0.0099 ( 50.63%) 0.7116* C 7 s( 36.08%)p 1.77( 63.82%)d 0.00( 0.11%) -0.0000 0.6004 -0.0168 -0.0012 0.0000 -0.5937 0.0002 0.0078 -0.0009 0.4251 0.0010 -0.0066 0.0007 0.3211 -0.0425 0.0007 -0.0007 -0.0284 0.0007 -0.0056 -0.0067 0.0028 0.0056 0.0084 0.0006 -0.0016 -0.0075 16. (1.65737) BD ( 2) C 6 - C 7 ( 49.23%) 0.7016* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0006 0.0026 -0.0003 0.0001 0.5921 0.0079 -0.0096 0.0014 0.8041 0.0094 -0.0120 0.0018 0.0460 0.0003 -0.0004 0.0000 0.0044 0.0009 -0.0090 -0.0013 -0.0123 -0.0026 0.0074 0.0053 -0.0017 0.0002 ( 50.77%) 0.7126* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0025 0.0042 0.0005 0.0002 0.5964 0.0104 0.0071 0.0016 0.8007 0.0124 0.0158 0.0021 0.0476 0.0005 0.0016 0.0002 -0.0018 -0.0031 -0.0048 0.0020 -0.0047 0.0025 -0.0125 -0.0070 -0.0017 0.0008 17. (1.97881) BD ( 1) C 6 - H 9 ( 61.12%) 0.7818* C 6 s( 28.75%)p 2.48( 71.21%)d 0.00( 0.04%) -0.0004 0.5358 0.0209 0.0004 -0.0001 -0.1178 -0.0000 0.0003 0.0003 0.0393 -0.0003 -0.0004 -0.0001 0.8345 0.0178 -0.0031 -0.0015 0.0019 0.0012 -0.0041 -0.0026 0.0015 0.0009 -0.0004 -0.0002 0.0179 0.0098 ( 38.88%) 0.6236* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 0.0029 -0.0008 -0.0204 18. (1.97847) BD ( 1) C 7 - H 8 ( 60.42%) 0.7773* C 7 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.04%) -0.0004 0.5314 0.0186 -0.0011 -0.0011 0.5205 0.0162 -0.0004 -0.0015 -0.4171 -0.0093 -0.0007 0.0012 0.5211 -0.0032 0.0022 -0.0017 -0.0109 -0.0033 0.0094 0.0094 -0.0081 -0.0069 0.0036 -0.0002 0.0007 -0.0004 ( 39.58%) 0.6291* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0008 -0.0119 0.0103 -0.0137 19. (1.98982) BD ( 1) N 13 - C 14 ( 61.95%) 0.7871* N 13 s( 40.00%)p 1.50( 59.83%)d 0.00( 0.16%) 0.0000 0.6323 0.0165 0.0018 0.0002 0.6582 -0.0100 -0.0030 0.0016 -0.2587 -0.0000 0.0009 -0.0026 0.3131 -0.0046 -0.0007 0.0015 -0.0173 -0.0024 0.0249 0.0004 -0.0110 0.0001 0.0203 0.0009 -0.0135 0.0011 ( 38.05%) 0.6169* C 14 s( 31.69%)p 2.15( 68.20%)d 0.00( 0.11%) 0.0001 0.5609 -0.0473 0.0017 0.0004 -0.6982 0.0489 0.0064 -0.0002 0.3032 -0.0109 -0.0012 0.0018 -0.3156 0.0202 0.0020 -0.0009 -0.0142 0.0089 0.0180 -0.0063 -0.0098 0.0014 0.0137 -0.0070 -0.0117 0.0003 20. (1.96701) BD ( 2) N 13 - C 14 ( 70.97%) 0.8424* N 13 s( 0.01%)p99.99( 99.94%)d 5.10( 0.05%) 0.0001 -0.0094 -0.0032 -0.0022 -0.0000 -0.2974 -0.0040 -0.0025 0.0003 0.3120 0.0002 0.0041 0.0005 0.9018 -0.0006 0.0143 0.0007 0.0090 0.0006 0.0151 0.0013 -0.0015 -0.0008 -0.0033 -0.0007 0.0140 0.0010 ( 29.03%) 0.5388* C 14 s( 0.01%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 -0.0062 0.0029 -0.0023 0.0002 -0.2810 0.0001 -0.0009 -0.0018 0.3095 0.0003 0.0042 0.0026 0.9075 -0.0019 0.0138 0.0049 -0.0126 0.0028 -0.0236 0.0035 0.0061 -0.0037 0.0050 0.0000 -0.0231 0.0031 21. (1.98199) BD ( 1) N 13 - H 27 ( 71.46%) 0.8453* N 13 s( 25.72%)p 2.88( 74.15%)d 0.00( 0.13%) -0.0002 0.5070 -0.0133 -0.0009 -0.0006 -0.0315 0.0074 0.0002 -0.0003 0.8116 -0.0021 -0.0072 -0.0021 -0.2859 0.0028 0.0015 0.0007 0.0062 -0.0023 0.0022 -0.0021 -0.0172 0.0001 -0.0236 -0.0034 -0.0180 0.0034 ( 28.54%) 0.5342* H 27 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0076 0.0027 0.0012 -0.0193 0.0057 22. (1.97541) BD ( 1) C 14 - C 15 ( 50.04%) 0.7074* C 14 s( 39.09%)p 1.56( 60.85%)d 0.00( 0.06%) -0.0000 0.6252 -0.0019 -0.0039 -0.0002 0.6550 0.0104 -0.0109 -0.0028 0.4180 0.0155 -0.0060 0.0013 0.0645 -0.0022 -0.0027 -0.0009 0.0182 -0.0033 0.0023 0.0014 -0.0031 -0.0054 0.0011 -0.0050 -0.0142 -0.0028 ( 49.96%) 0.7068* C 15 s( 30.82%)p 2.24( 69.10%)d 0.00( 0.08%) 0.0001 0.5552 -0.0035 -0.0005 0.0000 -0.7289 -0.0014 0.0042 0.0027 -0.3873 0.0029 0.0029 0.0014 -0.0984 -0.0015 0.0001 0.0003 0.0096 0.0140 0.0079 0.0010 -0.0047 0.0043 0.0064 0.0090 -0.0144 -0.0061 23. (1.97497) BD ( 1) C 14 - H 26 ( 60.90%) 0.7804* C 14 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.06%) 0.0003 -0.5406 -0.0287 -0.0025 0.0002 0.0334 0.0055 0.0000 0.0003 0.7966 0.0200 0.0013 -0.0019 -0.2649 -0.0056 -0.0005 0.0006 -0.0042 -0.0016 0.0023 -0.0010 0.0115 -0.0010 0.0196 -0.0033 0.0082 0.0013 ( 39.10%) 0.6253* H 26 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0004 0.0011 -0.0198 0.0071 24. (1.97173) BD ( 1) C 15 - C 16 ( 52.15%) 0.7222* C 15 s( 34.20%)p 1.92( 65.74%)d 0.00( 0.06%) -0.0000 0.5848 0.0005 -0.0008 -0.0001 0.6167 0.0074 -0.0035 -0.0008 -0.4068 0.0112 0.0028 0.0005 0.3338 -0.0014 -0.0020 -0.0004 -0.0031 -0.0132 0.0092 0.0080 -0.0107 -0.0048 -0.0014 0.0046 -0.0120 -0.0014 ( 47.85%) 0.6917* C 16 s( 34.57%)p 1.89( 65.32%)d 0.00( 0.11%) 0.0001 0.5879 -0.0034 0.0012 0.0019 -0.6316 0.0216 0.0102 0.0009 0.3823 0.0153 -0.0082 0.0023 -0.3274 0.0016 0.0060 -0.0005 -0.0128 -0.0092 0.0172 0.0024 -0.0163 0.0009 0.0023 0.0044 -0.0159 0.0041 25. (1.59593) BD ( 2) C 15 - C 16 ( 56.65%) 0.7526* C 15 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0002 -0.0001 0.0001 -0.2867 -0.0013 -0.0034 -0.0018 0.3092 0.0011 0.0033 0.0018 0.9066 0.0034 0.0102 0.0056 0.0022 0.0029 -0.0001 0.0036 -0.0059 -0.0031 0.0022 -0.0000 0.0045 0.0047 ( 43.35%) 0.6584* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0001 0.0002 -0.0000 0.0000 -0.2841 -0.0016 -0.0051 -0.0012 0.3079 0.0021 0.0059 0.0013 0.9075 0.0057 0.0170 0.0038 -0.0076 -0.0012 -0.0085 0.0006 0.0096 0.0035 -0.0009 -0.0013 -0.0130 -0.0023 26. (1.97269) BD ( 1) C 15 - C 20 ( 51.89%) 0.7203* C 15 s( 34.87%)p 1.87( 65.08%)d 0.00( 0.06%) 0.0000 0.5905 0.0009 0.0010 0.0000 0.0744 0.0107 -0.0007 -0.0010 0.7671 -0.0021 -0.0056 -0.0015 -0.2381 0.0040 0.0016 0.0002 0.0012 0.0016 0.0070 -0.0028 -0.0095 -0.0071 -0.0027 -0.0146 -0.0120 -0.0035 ( 48.11%) 0.6936* C 20 s( 34.55%)p 1.89( 65.34%)d 0.00( 0.11%) 0.0001 0.5878 -0.0032 0.0016 0.0019 -0.1324 0.0248 0.0005 0.0021 -0.7664 0.0050 0.0127 -0.0007 0.2183 0.0060 -0.0043 0.0009 0.0028 0.0023 0.0064 -0.0056 -0.0183 -0.0003 -0.0166 -0.0091 -0.0182 0.0026 27. (1.97944) BD ( 1) C 16 - C 17 ( 50.53%) 0.7109* C 16 s( 36.40%)p 1.74( 63.50%)d 0.00( 0.10%) 0.0000 0.6030 -0.0179 -0.0007 -0.0001 0.7114 -0.0277 -0.0077 0.0003 0.3397 0.0270 -0.0082 0.0014 0.1076 -0.0178 0.0003 -0.0004 0.0187 0.0058 0.0072 -0.0015 -0.0058 0.0062 0.0046 0.0072 -0.0200 0.0017 ( 49.47%) 0.7033* C 17 s( 35.28%)p 1.83( 64.60%)d 0.00( 0.12%) 0.0001 0.5938 -0.0140 0.0004 0.0002 -0.6995 -0.0007 0.0114 -0.0007 -0.3828 0.0427 0.0022 0.0013 -0.0892 -0.0148 0.0029 -0.0007 0.0145 0.0072 0.0132 -0.0032 -0.0048 0.0061 0.0152 0.0046 -0.0213 0.0022 28. (1.97874) BD ( 1) C 16 - H 25 ( 61.08%) 0.7816* C 16 s( 28.90%)p 2.46( 71.06%)d 0.00( 0.04%) 0.0004 -0.5373 -0.0172 0.0005 0.0015 0.1088 0.0144 -0.0013 -0.0000 0.8011 0.0109 0.0021 -0.0029 -0.2379 0.0007 -0.0013 0.0009 -0.0063 -0.0013 0.0009 0.0021 0.0078 0.0043 0.0125 0.0096 0.0080 0.0020 ( 38.92%) 0.6238* H 25 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0006 -0.0018 -0.0204 0.0064 29. (1.98034) BD ( 1) C 17 - C 18 ( 50.21%) 0.7086* C 17 s( 35.34%)p 1.83( 64.55%)d 0.00( 0.11%) 0.0001 0.5943 -0.0122 -0.0003 -0.0002 0.1161 -0.0413 0.0025 -0.0011 0.7618 -0.0145 -0.0108 -0.0009 -0.2228 -0.0080 0.0045 -0.0001 0.0003 0.0022 0.0069 -0.0056 -0.0189 0.0000 -0.0168 -0.0086 -0.0177 0.0029 ( 49.79%) 0.7056* C 18 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) 0.0000 0.5970 -0.0114 -0.0003 0.0002 -0.0723 -0.0369 0.0049 -0.0014 -0.7612 0.0161 0.0106 0.0002 0.2359 -0.0170 -0.0021 -0.0005 0.0110 -0.0009 0.0038 -0.0048 -0.0155 -0.0009 -0.0158 -0.0091 -0.0193 0.0035 30. (1.58789) BD ( 2) C 17 - C 18 ( 52.95%) 0.7277* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0001 0.0001 -0.0001 0.0000 -0.2844 -0.0038 -0.0035 -0.0012 0.3086 0.0041 0.0039 0.0013 0.9072 0.0121 0.0113 0.0038 -0.0086 -0.0002 -0.0111 0.0021 0.0096 0.0027 0.0001 -0.0016 -0.0148 -0.0006 ( 47.05%) 0.6859* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.2843 -0.0033 -0.0039 -0.0010 0.3083 0.0036 0.0042 0.0012 0.9073 0.0105 0.0124 0.0033 -0.0008 0.0017 -0.0157 0.0014 -0.0144 -0.0029 0.0098 0.0006 0.0000 0.0031 31. (1.97815) BD ( 1) C 17 - H 24 ( 61.73%) 0.7857* C 17 s( 29.27%)p 2.41( 70.69%)d 0.00( 0.04%) -0.0004 0.5406 0.0211 -0.0002 -0.0000 0.6428 0.0131 0.0032 -0.0011 -0.4184 -0.0108 -0.0021 0.0009 0.3438 0.0078 0.0017 -0.0006 -0.0134 -0.0071 0.0095 0.0048 -0.0061 -0.0029 0.0051 0.0029 -0.0032 -0.0014 ( 38.27%) 0.6187* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0010 -0.0156 0.0104 -0.0084 32. (1.98005) BD ( 1) C 18 - C 19 ( 49.73%) 0.7052* C 18 s( 35.31%)p 1.83( 64.58%)d 0.00( 0.11%) 0.0000 0.5941 -0.0112 0.0000 0.0002 -0.5982 -0.0115 0.0107 -0.0003 0.4205 -0.0409 -0.0026 -0.0017 -0.3303 0.0103 0.0042 0.0005 -0.0105 -0.0095 0.0188 0.0012 -0.0125 0.0003 0.0108 0.0016 -0.0160 0.0047 ( 50.27%) 0.7090* C 19 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.11%) 0.0001 0.5931 -0.0114 -0.0008 -0.0002 0.6241 -0.0360 -0.0063 -0.0015 -0.3857 -0.0254 0.0089 -0.0006 0.3265 -0.0027 -0.0050 -0.0003 -0.0137 -0.0082 0.0166 0.0019 -0.0168 0.0014 0.0006 0.0044 -0.0154 0.0043 33. (1.97920) BD ( 1) C 18 - H 23 ( 61.52%) 0.7844* C 18 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) -0.0004 0.5374 0.0185 0.0002 -0.0004 0.7440 0.0164 0.0039 -0.0007 0.3820 0.0088 0.0020 -0.0003 0.1033 0.0022 0.0006 -0.0001 0.0141 0.0070 0.0026 0.0013 0.0035 0.0017 0.0104 0.0052 -0.0078 -0.0039 ( 38.48%) 0.6203* H 23 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0009 -0.0183 -0.0093 -0.0026 34. (1.97909) BD ( 1) C 19 - C 20 ( 49.28%) 0.7020* C 19 s( 35.55%)p 1.81( 64.33%)d 0.00( 0.12%) 0.0001 0.5961 -0.0146 0.0004 0.0002 -0.7175 0.0304 0.0087 -0.0001 -0.3377 -0.0277 0.0080 -0.0018 -0.1103 0.0189 -0.0000 0.0005 0.0207 0.0054 0.0088 -0.0018 -0.0055 0.0064 0.0074 0.0071 -0.0221 0.0024 ( 50.72%) 0.7122* C 20 s( 36.72%)p 1.72( 63.18%)d 0.00( 0.10%) 0.0000 0.6057 -0.0179 -0.0005 -0.0001 0.6955 0.0011 -0.0101 0.0017 0.3712 -0.0382 -0.0019 -0.0006 0.0929 0.0134 -0.0026 0.0008 0.0104 0.0080 0.0128 -0.0027 -0.0052 0.0061 0.0136 0.0052 -0.0188 0.0014 35. (1.66720) BD ( 2) C 19 - C 20 ( 50.27%) 0.7090* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0002 0.0000 0.0001 0.0000 -0.2845 -0.0030 -0.0041 -0.0010 0.3077 0.0033 0.0044 0.0010 0.9075 0.0099 0.0131 0.0030 0.0025 -0.0009 -0.0086 -0.0040 -0.0151 -0.0019 0.0079 0.0019 0.0053 -0.0013 ( 49.73%) 0.7052* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0004 -0.0002 -0.0002 -0.0000 -0.2848 -0.0035 -0.0057 -0.0008 0.3073 0.0038 0.0061 0.0010 0.9075 0.0115 0.0183 0.0028 0.0056 0.0008 0.0120 0.0052 -0.0012 0.0036 -0.0033 -0.0028 0.0092 0.0009 36. (1.97836) BD ( 1) C 19 - H 22 ( 61.64%) 0.7851* C 19 s( 29.14%)p 2.43( 70.82%)d 0.00( 0.04%) -0.0004 0.5394 0.0210 0.0002 -0.0000 0.1070 0.0004 0.0004 -0.0000 0.7999 0.0180 0.0038 -0.0014 -0.2376 -0.0060 -0.0012 0.0005 0.0026 0.0021 -0.0019 -0.0014 -0.0084 -0.0039 -0.0153 -0.0079 -0.0056 -0.0028 ( 38.36%) 0.6194* H 22 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0010 -0.0022 -0.0196 0.0060 37. (1.97809) BD ( 1) C 20 - H 21 ( 60.39%) 0.7771* C 20 s( 28.58%)p 2.50( 71.37%)d 0.00( 0.05%) 0.0003 -0.5344 -0.0169 0.0011 0.0016 0.6448 0.0168 -0.0028 -0.0014 -0.4224 0.0058 -0.0038 0.0022 0.3451 0.0036 0.0003 -0.0011 0.0095 0.0093 -0.0114 -0.0039 0.0055 0.0032 -0.0091 -0.0008 0.0066 -0.0003 ( 39.61%) 0.6293* H 21 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0005 -0.0139 0.0125 -0.0085 38. (1.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 39. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0001 -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 40. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -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 41. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 42. (1.99916) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 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 43. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -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 44. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 45. (1.99929) CR ( 1) N 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 46. (1.99917) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 47. (1.99900) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 48. (1.99909) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 49. (1.99915) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 50. (1.99917) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 51. (1.99916) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0004 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 52. (1.99907) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0001 -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 53. (0.00766) RY*( 1) C 1 s( 0.48%)p99.99( 96.29%)d 6.80( 3.23%) 0.0000 0.0019 0.0644 0.0244 0.0031 0.0049 -0.4563 0.0230 0.0181 -0.0163 0.4279 -0.0117 -0.0007 0.0271 -0.7546 0.0071 -0.0105 0.0677 -0.0661 -0.0022 0.0232 0.0274 0.0763 -0.0010 0.0999 0.0119 0.0782 54. (0.00252) RY*( 2) C 1 s( 17.15%)p 3.63( 62.21%)d 1.20( 20.63%) 0.0000 -0.0119 0.4118 0.0407 0.0115 -0.0364 -0.5566 -0.0548 0.0054 -0.0332 0.1844 -0.0301 0.1045 -0.0147 0.5082 -0.0025 0.0509 0.1597 -0.0988 -0.0697 -0.0064 -0.0971 -0.0459 0.2887 0.1955 -0.1753 -0.0486 55. (0.00116) RY*( 3) C 1 s( 1.20%)p54.86( 66.09%)d27.15( 32.70%) -0.0000 0.0038 0.1091 0.0106 -0.0037 -0.0371 -0.2745 -0.3994 0.0894 -0.0170 -0.5939 0.0695 0.0509 0.0057 -0.2122 0.0663 -0.0823 0.0966 0.2822 0.1981 -0.0247 0.0014 0.1218 0.3250 -0.2585 0.0975 -0.0375 56. (0.00068) RY*( 4) C 1 s( 11.97%)p 2.33( 27.85%)d 5.03( 60.18%) 0.0000 -0.0036 0.3181 0.1359 -0.0053 0.0070 0.1627 0.1805 0.0579 -0.0140 -0.1164 0.0084 0.0209 -0.0151 -0.1905 -0.3547 0.1987 -0.2980 0.2299 -0.2899 -0.3796 -0.1560 -0.0844 0.1874 -0.0279 -0.3390 0.2229 57. (0.00053) RY*( 5) C 1 s( 1.74%)p28.06( 48.89%)d28.34( 49.37%) -0.0000 0.0095 0.1085 -0.0740 -0.0096 -0.0002 0.4961 -0.2884 -0.2221 0.0009 0.2443 0.0422 0.0899 0.0027 -0.1310 0.1360 0.0705 0.4433 0.0262 -0.2132 -0.0038 -0.2452 0.1054 0.3944 0.0832 0.0453 -0.1235 58. (0.00036) RY*( 6) C 1 s( 15.61%)p 2.20( 34.30%)d 3.21( 50.09%) 0.0000 -0.0004 0.3009 0.2551 -0.0213 0.0126 0.0665 0.2652 0.0674 -0.0117 -0.1175 -0.1293 0.0231 -0.0000 -0.1032 0.4498 -0.1392 -0.1879 0.0154 -0.3869 0.2205 0.2520 -0.2475 0.1520 -0.0041 0.2433 -0.2447 59. (0.00026) RY*( 7) C 1 s( 22.11%)p 1.84( 40.79%)d 1.68( 37.11%) -0.0000 0.0027 0.4636 -0.0045 0.0780 -0.0080 0.0687 0.3003 -0.2596 0.0021 -0.1703 0.1498 0.3469 -0.0003 -0.0796 0.1319 0.2236 0.0791 -0.1907 0.3589 -0.1363 -0.1738 0.1325 -0.3005 -0.0278 0.1996 -0.0491 60. (0.00020) RY*( 8) C 1 s( 20.37%)p 1.25( 25.44%)d 2.66( 54.18%) -0.0000 -0.0070 -0.0862 0.4421 -0.0283 0.0096 -0.0214 0.0076 -0.1179 0.0234 0.3897 0.0726 -0.1097 0.0031 0.1414 0.2228 0.0245 -0.3390 0.3453 0.2793 -0.0198 -0.3136 0.1576 0.1180 -0.2783 0.1141 -0.0414 61. (0.00014) RY*( 9) C 1 s( 1.87%)p11.52( 21.54%)d40.95( 76.59%) 0.0000 -0.0013 0.1142 -0.0707 -0.0256 -0.0025 0.1332 0.0958 -0.1949 -0.0126 0.1587 -0.3070 -0.1588 0.0023 -0.0115 -0.0126 -0.0733 0.1112 -0.0366 0.4859 -0.2847 0.4553 -0.3219 0.2963 -0.1693 -0.0766 0.0427 62. (0.00014) RY*(10) C 1 s( 16.78%)p 1.22( 20.55%)d 3.74( 62.68%) 0.0000 -0.0014 0.3978 0.0743 -0.0634 0.0029 0.2499 -0.2866 0.0373 -0.0076 0.0229 0.0877 -0.1275 -0.0101 -0.0714 -0.1242 -0.1196 -0.2744 -0.0718 0.3101 0.5427 0.0790 0.0699 -0.0431 0.2431 -0.2862 0.0406 63. (0.00009) RY*(11) C 1 s( 22.79%)p 1.96( 44.66%)d 1.43( 32.55%) 64. (0.00005) RY*(12) C 1 s( 14.46%)p 4.72( 68.23%)d 1.20( 17.31%) 65. (0.00003) RY*(13) C 1 s( 1.10%)p25.88( 28.51%)d63.89( 70.39%) 66. (0.00001) RY*(14) C 1 s( 12.24%)p 3.53( 43.19%)d 3.64( 44.57%) 67. (0.00001) RY*(15) C 1 s( 4.62%)p13.08( 60.43%)d 7.57( 34.95%) 68. (0.00000) RY*(16) C 1 s( 95.91%)p 0.02( 1.89%)d 0.02( 2.20%) 69. (0.00000) RY*(17) C 1 s( 1.84%)p46.81( 86.17%)d 6.52( 11.99%) 70. (0.00000) RY*(18) C 1 s( 5.12%)p 0.41( 2.10%)d18.14( 92.78%) 71. (0.00001) RY*(19) C 1 s( 18.93%)p 2.79( 52.74%)d 1.50( 28.32%) 72. (0.00001) RY*(20) C 1 s( 5.44%)p 3.51( 19.10%)d13.87( 75.46%) 73. (0.00001) RY*(21) C 1 s( 7.50%)p 4.96( 37.21%)d 7.37( 55.28%) 74. (0.00001) RY*(22) C 1 s( 0.68%)p18.21( 12.35%)d99.99( 86.98%) 75. (0.00645) RY*( 1) C 2 s( 1.87%)p47.37( 88.66%)d 5.06( 9.47%) -0.0000 -0.0007 0.1120 0.0781 0.0085 0.0128 -0.7955 0.0061 -0.0236 -0.0070 0.4164 0.0311 0.0227 -0.0063 0.2783 0.0169 0.0165 0.0825 0.0755 -0.0808 0.1198 0.0867 -0.1029 -0.0516 -0.0076 -0.1610 0.1206 76. (0.00334) RY*( 2) C 2 s( 0.73%)p99.99( 90.29%)d12.39( 8.99%) 0.0000 -0.0036 0.0832 -0.0178 -0.0021 0.0043 0.2781 -0.0195 -0.0172 -0.0035 -0.0863 0.0210 0.0244 0.0167 0.8945 -0.1009 -0.0763 -0.0804 0.0770 0.1272 -0.0865 -0.0657 0.0847 0.0445 -0.0154 -0.1409 0.1424 77. (0.00234) RY*( 3) C 2 s( 8.86%)p 9.16( 81.09%)d 1.13( 10.05%) 0.0000 -0.0045 0.2960 -0.0291 -0.0081 -0.0127 0.4550 0.0099 0.0247 -0.0079 0.7664 -0.0976 0.0174 0.0005 -0.0596 0.0446 0.0115 0.1360 -0.0633 -0.1341 0.1109 -0.0338 -0.0181 0.1616 -0.1320 -0.0521 0.0035 78. (0.00118) RY*( 4) C 2 s( 7.74%)p 4.36( 33.73%)d 7.56( 58.53%) 0.0000 0.0022 0.2772 -0.0162 0.0174 0.0021 -0.0195 -0.0736 -0.0201 -0.0001 -0.1435 0.0052 -0.0136 0.0109 0.2252 0.4797 -0.1713 0.3539 -0.1401 -0.1202 0.1585 0.0134 -0.1033 -0.1345 0.0627 0.5532 -0.2489 79. (0.00108) RY*( 5) C 2 s( 18.33%)p 1.12( 20.56%)d 3.33( 61.12%) 0.0000 0.0015 0.4273 0.0163 0.0204 -0.0055 -0.1128 -0.2792 0.0697 0.0002 0.0530 0.2127 -0.0914 -0.0052 -0.1383 -0.1666 0.0819 0.1146 0.0377 0.5939 -0.2091 -0.4014 0.0992 -0.0232 0.0314 0.1546 0.0614 80. (0.00053) RY*( 6) C 2 s( 2.64%)p 0.78( 2.06%)d36.14( 95.30%) -0.0000 0.0024 0.1602 0.0248 -0.0083 -0.0051 0.0271 -0.0091 -0.0265 -0.0089 -0.0679 -0.0766 -0.0076 0.0001 -0.0092 -0.0796 -0.0456 -0.0696 -0.0704 -0.2031 -0.4622 -0.1404 -0.6513 -0.3152 -0.3736 -0.0725 0.0087 81. (0.00044) RY*( 7) C 2 s( 42.56%)p 0.35( 14.87%)d 1.00( 42.57%) 0.0000 -0.0012 0.6449 -0.0920 -0.0342 -0.0019 0.0266 -0.1600 -0.0788 0.0005 -0.2170 -0.1775 -0.1205 -0.0010 -0.0990 -0.1077 0.0409 -0.3310 0.0567 -0.0949 0.2514 0.4107 0.0918 -0.1879 0.0426 -0.1190 0.1112 82. (0.00029) RY*( 8) C 2 s( 31.38%)p 0.66( 20.71%)d 1.53( 47.91%) -0.0000 0.0137 -0.0276 0.5591 0.0162 0.0025 0.0713 0.1514 -0.1982 -0.0024 -0.0701 -0.3392 0.0686 -0.0012 -0.0210 -0.1102 0.0502 0.3844 -0.1194 0.1665 0.1439 -0.0100 0.2202 -0.3985 -0.1960 -0.1247 0.0854 83. (0.00013) RY*( 9) C 2 s( 4.37%)p 7.27( 31.81%)d14.59( 63.81%) 0.0000 0.0188 0.1738 0.0076 0.1146 -0.0088 0.1110 -0.0545 -0.0164 -0.0015 -0.2213 0.4105 0.1525 0.0059 -0.0913 0.2209 0.0681 0.4455 0.1705 -0.1235 0.0289 -0.0019 -0.1115 0.0593 0.1594 -0.5941 -0.0162 84. (0.00011) RY*(10) C 2 s( 45.86%)p 0.34( 15.64%)d 0.84( 38.49%) -0.0000 -0.0093 0.2176 0.6258 -0.1399 0.0037 0.0231 0.3151 0.1784 -0.0026 -0.0998 0.0797 0.0363 -0.0035 -0.0429 0.0637 -0.0353 -0.2133 0.1216 -0.1141 0.0394 -0.1327 -0.1922 0.3523 0.2042 0.1627 0.2515 85. (0.00007) RY*(11) C 2 s( 14.20%)p 4.30( 61.09%)d 1.74( 24.71%) 86. (0.00007) RY*(12) C 2 s( 6.51%)p 1.89( 12.29%)d12.46( 81.20%) 87. (0.00004) RY*(13) C 2 s( 3.91%)p20.94( 81.92%)d 3.62( 14.17%) 88. (0.00004) RY*(14) C 2 s( 0.75%)p15.91( 11.88%)d99.99( 87.38%) 89. (0.00004) RY*(15) C 2 s( 2.11%)p29.24( 61.58%)d17.25( 36.32%) 90. (0.00000) RY*(16) C 2 s( 96.32%)p 0.02( 1.67%)d 0.02( 2.02%) 91. (0.00001) RY*(17) C 2 s( 1.44%)p21.52( 30.88%)d47.16( 67.68%) 92. (0.00001) RY*(18) C 2 s( 0.37%)p99.99( 57.98%)d99.99( 41.65%) 93. (0.00001) RY*(19) C 2 s( 1.27%)p66.22( 84.36%)d11.28( 14.37%) 94. (0.00001) RY*(20) C 2 s( 2.49%)p 3.97( 9.88%)d35.20( 87.63%) 95. (0.00000) RY*(21) C 2 s( 3.25%)p 0.77( 2.49%)d28.98( 94.26%) 96. (0.00001) RY*(22) C 2 s( 3.13%)p27.10( 84.70%)d 3.89( 12.17%) 97. (0.00631) RY*( 1) C 3 s( 0.17%)p99.99( 90.37%)d56.03( 9.46%) 0.0000 -0.0168 -0.0262 0.0266 0.0033 0.0005 -0.3359 -0.0458 0.0179 0.0037 0.1721 0.0335 -0.0113 -0.0317 0.8670 -0.0660 0.0205 0.0611 -0.1366 -0.0299 0.0817 0.0191 -0.0515 -0.0260 0.0426 0.0624 -0.2350 98. (0.00217) RY*( 2) C 3 s( 0.54%)p99.99( 97.23%)d 4.11( 2.23%) -0.0000 -0.0148 0.0615 -0.0320 0.0200 0.0266 0.7331 -0.1314 -0.1253 -0.0248 -0.5101 0.0784 0.0929 0.0091 0.3531 -0.0237 0.0149 0.0850 -0.0320 -0.0081 0.0886 0.0234 -0.0721 0.0050 0.0179 -0.0003 -0.0060 99. (0.00110) RY*( 3) C 3 s( 0.29%)p99.99( 80.66%)d65.05( 19.04%) 0.0000 -0.0017 0.0466 0.0228 0.0152 -0.0087 0.4908 0.0216 0.0712 -0.0012 0.7242 0.1859 0.0239 0.0029 -0.0190 -0.0059 0.0072 0.0491 -0.1121 -0.2158 0.0998 -0.2420 0.0121 -0.1005 -0.1728 0.1117 -0.0879 100. (0.00093) RY*( 4) C 3 s( 46.42%)p 0.14( 6.60%)d 1.01( 46.98%) 0.0000 0.0049 0.6753 0.0800 0.0412 -0.0094 -0.0022 -0.0602 0.0801 0.0023 0.1093 0.0125 -0.0522 0.0082 0.1695 0.0446 -0.1014 -0.2242 0.0998 0.1131 -0.0491 -0.0843 0.0180 0.0626 -0.0629 -0.5216 0.3270 101. (0.00050) RY*( 5) C 3 s( 5.56%)p 8.18( 45.50%)d 8.80( 48.94%) 0.0000 0.0049 0.2267 0.0631 -0.0144 -0.0146 -0.1110 -0.4569 0.2823 0.0034 -0.0388 0.2873 -0.1832 0.0085 -0.1885 0.0213 0.0175 0.1857 -0.0578 -0.1543 0.4357 0.1863 -0.2864 0.2774 0.1591 0.1193 -0.0683 102. (0.00044) RY*( 6) C 3 s( 4.48%)p 1.84( 8.24%)d19.50( 87.29%) 0.0000 -0.0007 0.0698 0.1991 0.0160 0.0018 -0.0762 -0.1156 -0.0049 0.0081 -0.1365 0.1441 -0.1386 0.0015 -0.0642 0.0127 -0.0155 -0.2594 -0.1308 0.0387 0.0451 0.1888 -0.2413 -0.7169 -0.4079 0.0893 -0.0521 103. (0.00032) RY*( 7) C 3 s( 24.29%)p 1.11( 26.85%)d 2.01( 48.86%) 0.0000 0.0092 0.4283 -0.2425 0.0240 -0.0175 -0.1037 -0.0903 -0.2166 0.0074 -0.0177 0.1448 0.1732 0.0134 -0.0626 0.2603 -0.2814 0.2907 -0.1010 0.3423 -0.1784 -0.1780 0.0988 -0.1138 0.0570 0.4121 -0.1322 104. (0.00017) RY*( 8) C 3 s( 18.75%)p 1.86( 34.89%)d 2.47( 46.36%) 0.0000 -0.0166 -0.2517 0.3415 -0.0849 -0.0062 -0.0554 -0.2883 -0.1964 0.0092 -0.0414 0.3588 0.1583 -0.0193 -0.0112 -0.0718 -0.2507 -0.4499 0.1280 0.1843 0.0705 -0.3855 0.0927 0.1973 0.0186 0.0251 -0.0937 105. (0.00007) RY*( 9) C 3 s( 52.46%)p 0.37( 19.43%)d 0.54( 28.11%) 106. (0.00007) RY*(10) C 3 s( 15.29%)p 3.79( 57.88%)d 1.76( 26.84%) 107. (0.00004) RY*(11) C 3 s( 5.60%)p 3.98( 22.29%)d12.88( 72.11%) 108. (0.00004) RY*(12) C 3 s( 2.69%)p14.21( 38.18%)d22.00( 59.13%) 109. (0.00001) RY*(13) C 3 s( 6.67%)p 8.54( 56.99%)d 5.45( 36.34%) 110. (0.00001) RY*(14) C 3 s( 0.87%)p 5.91( 5.15%)d99.99( 93.97%) 111. (0.00000) RY*(15) C 3 s( 0.16%)p99.99( 97.23%)d16.59( 2.62%) 112. (0.00001) RY*(16) C 3 s( 0.04%)p99.99( 43.77%)d99.99( 56.19%) 113. (0.00001) RY*(17) C 3 s( 10.79%)p 4.03( 43.47%)d 4.24( 45.74%) 114. (0.00000) RY*(18) C 3 s( 1.01%)p18.20( 18.44%)d79.52( 80.55%) 115. (0.00000) RY*(19) C 3 s( 91.76%)p 0.06( 5.67%)d 0.03( 2.57%) 116. (0.00000) RY*(20) C 3 s( 5.72%)p 0.81( 4.63%)d15.68( 89.65%) 117. (0.00001) RY*(21) C 3 s( 2.28%)p39.30( 89.58%)d 3.57( 8.14%) 118. (0.00001) RY*(22) C 3 s( 4.29%)p 1.66( 7.11%)d20.63( 88.59%) 119. (0.00677) RY*( 1) C 4 s( 0.41%)p99.99( 90.62%)d22.08( 8.98%) 0.0000 -0.0227 0.0433 -0.0407 0.0042 -0.0244 0.5563 0.0535 0.0325 0.0181 -0.4313 -0.0326 -0.0247 -0.0178 0.6354 0.0100 0.0077 0.0212 0.0237 0.0666 -0.2243 -0.0484 0.1614 -0.0072 0.0005 -0.0389 0.0634 120. (0.00223) RY*( 2) C 4 s( 0.23%)p99.99( 99.44%)d 1.43( 0.33%) -0.0000 -0.0018 0.0478 0.0026 -0.0029 0.0255 0.5176 0.0500 -0.1175 -0.0170 -0.3714 -0.0333 0.0763 -0.0366 -0.7258 -0.0541 0.1826 0.0059 0.0011 0.0094 -0.0288 -0.0079 0.0111 -0.0037 0.0099 -0.0382 0.0244 121. (0.00076) RY*( 3) C 4 s( 18.25%)p 3.15( 57.50%)d 1.33( 24.24%) -0.0000 0.0059 0.4257 -0.0346 0.0061 0.0090 -0.4073 0.0846 -0.1064 0.0022 -0.6090 0.1066 -0.0405 0.0059 0.0338 -0.0273 -0.0687 0.1814 -0.0959 -0.1213 0.0803 0.2821 -0.2005 0.2382 -0.0284 0.0403 -0.0155 122. (0.00072) RY*( 4) C 4 s( 41.44%)p 0.69( 28.76%)d 0.72( 29.80%) -0.0000 0.0070 0.6425 -0.0379 0.0111 0.0040 0.3400 -0.0756 -0.0408 -0.0120 0.3662 -0.0497 0.1169 0.0076 0.0751 0.0025 -0.0922 0.0577 -0.0636 -0.3922 0.2472 0.1342 -0.0962 -0.2071 0.0640 0.0088 0.0359 123. (0.00055) RY*( 5) C 4 s( 1.41%)p27.51( 38.90%)d42.22( 59.69%) -0.0000 0.0003 0.0445 0.1098 0.0100 -0.0008 0.0267 0.2847 0.1494 -0.0010 0.0399 -0.2101 -0.0808 0.0024 -0.0470 -0.4301 -0.2130 0.1673 -0.3256 0.0443 -0.1416 -0.0224 0.1652 -0.0770 0.0809 0.3197 -0.5463 124. (0.00036) RY*( 6) C 4 s( 0.21%)p 9.67( 2.00%)d99.99( 97.79%) 0.0000 0.0002 0.0105 0.0439 -0.0058 -0.0063 0.0470 0.0114 -0.0199 -0.0083 0.0424 0.1180 0.0211 -0.0008 0.0031 -0.0315 -0.0025 -0.1159 -0.1310 0.3874 0.2392 0.5796 0.3359 -0.2019 -0.4970 0.0263 0.0526 125. (0.00018) RY*( 7) C 4 s( 46.90%)p 0.24( 11.29%)d 0.89( 41.81%) -0.0000 -0.0048 0.4313 0.5301 -0.0435 0.0070 -0.1397 0.0512 -0.1761 -0.0055 0.0628 -0.0238 0.1183 0.0093 -0.0764 0.0662 -0.1755 -0.2577 0.1571 0.2018 -0.4013 -0.1707 0.2665 0.0685 0.0015 -0.0309 0.1397 126. (0.00011) RY*( 8) C 4 s( 20.46%)p 0.21( 4.20%)d 3.68( 75.34%) 0.0000 -0.0218 -0.2576 0.3705 0.0227 -0.0180 0.0646 0.0743 0.0570 0.0162 -0.0606 -0.0661 -0.0495 -0.0195 0.0362 0.0865 0.0937 -0.3647 0.1778 -0.5460 -0.0107 0.3331 0.0041 0.1331 -0.0336 0.3998 -0.0294 127. (0.00007) RY*( 9) C 4 s( 28.19%)p 1.00( 28.09%)d 1.55( 43.72%) 128. (0.00004) RY*(10) C 4 s( 6.96%)p12.56( 87.36%)d 0.82( 5.68%) 129. (0.00003) RY*(11) C 4 s( 2.35%)p13.87( 32.56%)d27.74( 65.09%) 130. (0.00001) RY*(12) C 4 s( 6.21%)p12.58( 78.08%)d 2.53( 15.72%) 131. (0.00001) RY*(13) C 4 s( 21.03%)p 0.70( 14.68%)d 3.06( 64.30%) 132. (0.00000) RY*(14) C 4 s( 0.12%)p68.84( 8.46%)d99.99( 91.42%) 133. (0.00000) RY*(15) C 4 s( 0.04%)p99.99( 97.57%)d64.31( 2.39%) 134. (0.00000) RY*(16) C 4 s( 0.05%)p99.99( 99.78%)d 3.79( 0.18%) 135. (0.00000) RY*(17) C 4 s( 95.60%)p 0.03( 2.63%)d 0.02( 1.77%) 136. (0.00000) RY*(18) C 4 s( 2.74%)p 2.27( 6.22%)d33.21( 91.04%) 137. (0.00001) RY*(19) C 4 s( 0.13%)p99.99( 15.73%)d99.99( 84.14%) 138. (0.00000) RY*(20) C 4 s( 2.58%)p 3.17( 8.17%)d34.64( 89.26%) 139. (0.00001) RY*(21) C 4 s( 3.34%)p11.29( 37.73%)d17.63( 58.92%) 140. (0.00001) RY*(22) C 4 s( 1.48%)p33.98( 50.44%)d32.39( 48.08%) 141. (0.00634) RY*( 1) C 5 s( 1.53%)p58.50( 89.46%)d 5.90( 9.02%) 0.0000 -0.0201 0.1201 0.0058 0.0208 -0.0244 0.7125 -0.0478 0.0292 0.0167 -0.5057 0.0291 -0.0217 0.0117 -0.3536 0.0210 -0.0139 0.0378 0.0646 -0.0243 0.1539 0.0250 -0.1254 -0.0106 -0.0277 -0.0646 0.1971 142. (0.00214) RY*( 2) C 5 s( 0.00%)p 1.00( 99.63%)d 0.00( 0.37%) 0.0000 0.0001 0.0004 -0.0003 0.0001 -0.0136 -0.2718 0.0176 0.0675 0.0113 0.2418 -0.0165 -0.0594 -0.0436 -0.8938 0.0631 0.2242 0.0146 -0.0138 -0.0299 0.0186 0.0150 -0.0207 -0.0054 0.0005 0.0276 -0.0243 143. (0.00073) RY*( 3) C 5 s( 0.00%)p 1.00( 53.51%)d 0.87( 46.49%) 0.0000 -0.0002 0.0012 -0.0002 0.0011 0.0012 0.0178 0.1982 -0.0565 -0.0007 0.0498 -0.1645 0.0587 0.0035 -0.0394 0.6476 -0.1958 -0.1111 0.2103 0.2145 -0.3455 -0.0890 0.2646 0.0192 -0.0284 -0.1818 0.3616 144. (0.00065) RY*( 4) C 5 s( 0.84%)p91.73( 77.18%)d26.13( 21.98%) -0.0000 0.0002 0.0910 0.0072 0.0091 -0.0032 0.5087 0.1039 0.0612 -0.0068 0.6822 0.1384 0.1049 -0.0005 0.0361 -0.0243 0.0312 -0.0965 0.0250 0.1235 -0.0139 0.1492 -0.0422 -0.3673 0.1662 0.0737 -0.0499 145. (0.00066) RY*( 5) C 5 s( 41.07%)p 0.09( 3.65%)d 1.35( 55.28%) -0.0000 0.0084 0.6346 -0.0875 0.0135 0.0065 -0.0019 0.0282 -0.1062 -0.0055 -0.1215 -0.0470 0.0626 -0.0036 -0.0345 -0.0251 0.0404 0.2858 -0.2205 0.3191 -0.2303 -0.2754 0.1825 -0.0644 0.0635 0.3277 -0.2074 146. (0.00035) RY*( 6) C 5 s( 0.11%)p 3.46( 0.38%)d99.99( 99.51%) -0.0000 0.0001 0.0121 0.0310 0.0002 -0.0045 0.0250 -0.0121 -0.0045 -0.0064 0.0443 0.0002 0.0176 -0.0011 0.0002 -0.0166 -0.0204 -0.0823 -0.0194 -0.4263 -0.3614 -0.6065 -0.4036 -0.3035 -0.2170 -0.0735 0.0163 147. (0.00017) RY*( 7) C 5 s( 64.11%)p 0.14( 8.69%)d 0.42( 27.20%) -0.0000 -0.0000 0.4988 0.6246 -0.0470 0.0093 -0.1710 -0.0241 -0.1595 -0.0074 0.0837 0.0163 0.1028 -0.0048 0.0771 0.0171 0.0859 -0.1446 0.1751 -0.0407 0.2781 0.0473 -0.2022 0.0707 -0.0622 0.0107 0.2989 148. (0.00013) RY*( 8) C 5 s( 35.61%)p 0.09( 3.09%)d 1.72( 61.30%) -0.0000 0.0201 0.4363 -0.4064 -0.0130 0.0249 -0.0954 0.0722 -0.0574 -0.0185 0.0599 -0.0488 0.0460 -0.0129 0.0417 -0.0432 0.0213 0.1766 -0.1078 -0.3029 -0.0015 0.2882 -0.0213 -0.0592 0.0429 -0.6180 0.0877 149. (0.00006) RY*( 9) C 5 s( 1.43%)p51.59( 73.60%)d17.51( 24.97%) 150. (0.00005) RY*(10) C 5 s( 15.76%)p 3.44( 54.27%)d 1.90( 29.97%) 151. (0.00001) RY*(11) C 5 s( 5.78%)p14.87( 85.95%)d 1.43( 8.27%) 152. (0.00001) RY*(12) C 5 s( 7.32%)p 2.67( 19.55%)d 9.99( 73.13%) 153. (0.00000) RY*(13) C 5 s( 0.47%)p99.99( 86.57%)d27.47( 12.96%) 154. (0.00000) RY*(14) C 5 s( 1.59%)p 1.05( 1.66%)d61.04( 96.75%) 155. (0.00000) RY*(15) C 5 s( 93.42%)p 0.04( 4.15%)d 0.03( 2.44%) 156. (0.00000) RY*(16) C 5 s( 0.48%)p94.06( 45.49%)d99.99( 54.03%) 157. (0.00000) RY*(17) C 5 s( 2.13%)p44.27( 94.15%)d 1.75( 3.72%) 158. (0.00000) RY*(18) C 5 s( 0.63%)p15.07( 9.52%)d99.99( 89.85%) 159. (0.00000) RY*(19) C 5 s( 0.42%)p43.35( 18.01%)d99.99( 81.58%) 160. (0.00000) RY*(20) C 5 s( 0.25%)p 7.83( 2.00%)d99.99( 97.75%) 161. (0.00001) RY*(21) C 5 s( 24.57%)p 0.45( 10.96%)d 2.62( 64.47%) 162. (0.00001) RY*(22) C 5 s( 2.62%)p22.46( 58.74%)d14.78( 38.65%) 163. (0.00671) RY*( 1) C 6 s( 0.33%)p99.99( 90.39%)d28.06( 9.28%) -0.0000 0.0227 -0.0366 0.0380 -0.0035 0.0086 -0.0796 -0.0340 -0.0215 -0.0039 0.0067 0.0145 0.0121 -0.0339 0.9438 0.0489 0.0351 -0.0758 0.1450 0.0214 -0.0701 -0.0134 0.0362 0.0181 -0.0385 -0.0540 0.2333 164. (0.00223) RY*( 2) C 6 s( 0.35%)p99.99( 99.33%)d 0.95( 0.33%) -0.0000 -0.0018 0.0587 -0.0002 -0.0031 0.0374 0.7596 0.0715 -0.1821 -0.0287 -0.5899 -0.0521 0.1325 0.0045 0.0813 -0.0018 -0.0304 0.0226 -0.0189 -0.0264 0.0183 0.0240 -0.0154 -0.0038 0.0164 -0.0018 -0.0165 165. (0.00077) RY*( 3) C 6 s( 26.04%)p 1.78( 46.46%)d 1.06( 27.50%) -0.0000 0.0063 0.5084 -0.0438 0.0069 0.0025 -0.3993 0.1017 -0.0289 0.0031 -0.5071 0.0824 -0.0819 -0.0096 -0.1043 0.0249 0.1080 -0.0386 0.0478 -0.0692 0.0025 -0.2652 0.1226 0.1402 0.0337 -0.3323 0.2232 166. (0.00071) RY*( 4) C 6 s( 33.65%)p 1.12( 37.67%)d 0.85( 28.68%) -0.0000 0.0063 0.5793 -0.0272 0.0112 -0.0017 0.3411 -0.0890 0.0214 -0.0052 0.4697 -0.0740 0.0682 -0.0116 -0.0574 0.0163 0.1326 -0.1422 0.0339 0.2333 -0.1008 0.1760 -0.0805 -0.0789 -0.0469 -0.3254 0.2214 167. (0.00056) RY*( 5) C 6 s( 1.09%)p36.52( 39.67%)d54.55( 59.24%) 0.0000 0.0001 0.0151 0.1026 0.0108 -0.0016 0.0519 0.4452 0.2224 0.0017 0.0176 -0.3427 -0.1512 -0.0008 0.0389 0.0603 0.0238 0.0191 -0.1313 0.2928 -0.5075 -0.2113 0.3759 -0.0569 0.0236 0.0580 -0.1962 168. (0.00036) RY*( 6) C 6 s( 0.50%)p 3.39( 1.69%)d99.99( 97.82%) 0.0000 0.0003 0.0043 0.0701 0.0072 0.0034 -0.0047 0.0450 -0.0560 0.0046 -0.0019 0.0932 0.0181 0.0007 -0.0054 0.0503 0.0083 -0.2074 -0.1824 -0.2285 0.0401 -0.2469 0.0277 -0.6557 -0.5960 -0.0339 -0.0023 169. (0.00018) RY*( 7) C 6 s( 47.11%)p 0.23( 10.64%)d 0.90( 42.25%) -0.0000 -0.0055 0.4334 0.5301 -0.0458 -0.0008 -0.0758 0.0117 -0.0338 0.0010 -0.0015 -0.0197 -0.0195 -0.0128 0.1544 -0.0870 0.2590 -0.0718 -0.1480 -0.1549 0.1644 0.1110 -0.1163 0.0233 0.1071 0.3354 -0.4405 170. (0.00012) RY*( 8) C 6 s( 17.95%)p 0.26( 4.62%)d 4.31( 77.43%) 0.0000 -0.0227 -0.2559 0.3369 0.0064 -0.0032 0.0302 0.0279 -0.0049 0.0029 -0.0234 -0.0145 0.0149 0.0310 -0.0883 -0.1444 -0.1180 -0.7550 0.1565 0.1388 0.0629 -0.0997 -0.0348 0.2543 -0.0333 -0.2668 -0.0919 171. (0.00005) RY*( 9) C 6 s( 33.69%)p 1.06( 35.60%)d 0.91( 30.72%) 172. (0.00004) RY*(10) C 6 s( 0.30%)p99.99( 85.30%)d48.06( 14.41%) 173. (0.00002) RY*(11) C 6 s( 1.13%)p26.71( 30.31%)d60.41( 68.56%) 174. (0.00002) RY*(12) C 6 s( 5.02%)p 5.68( 28.50%)d13.26( 66.49%) 175. (0.00001) RY*(13) C 6 s( 2.16%)p21.75( 46.91%)d23.62( 50.94%) 176. (0.00000) RY*(14) C 6 s( 3.07%)p13.29( 40.81%)d18.28( 56.12%) 177. (0.00001) RY*(15) C 6 s( 10.64%)p 0.62( 6.59%)d 7.78( 82.78%) 178. (0.00001) RY*(16) C 6 s( 10.11%)p 5.95( 60.16%)d 2.94( 29.73%) 179. (0.00000) RY*(17) C 6 s( 1.41%)p28.82( 40.54%)d41.27( 58.05%) 180. (0.00000) RY*(18) C 6 s( 0.19%)p19.56( 3.81%)d99.99( 95.99%) 181. (0.00000) RY*(19) C 6 s( 93.95%)p 0.04( 3.46%)d 0.03( 2.60%) 182. (0.00000) RY*(20) C 6 s( 0.63%)p99.99( 64.00%)d56.18( 35.37%) 183. (0.00001) RY*(21) C 6 s( 10.71%)p 6.98( 74.79%)d 1.35( 14.50%) 184. (0.00000) RY*(22) C 6 s( 0.11%)p99.99( 48.96%)d99.99( 50.93%) 185. (0.00628) RY*( 1) C 7 s( 0.25%)p99.99( 90.92%)d35.83( 8.83%) 0.0000 -0.0168 -0.0295 0.0359 0.0050 0.0181 -0.7063 0.0011 -0.0053 -0.0128 0.4974 -0.0203 0.0071 0.0227 -0.3911 0.0874 -0.0277 0.0030 0.0362 0.0642 -0.2200 -0.0379 0.1609 -0.0092 -0.0004 -0.0399 0.0741 186. (0.00214) RY*( 2) C 7 s( 0.66%)p99.99( 96.54%)d 4.23( 2.80%) -0.0000 -0.0150 0.0673 -0.0378 0.0206 0.0141 0.3757 -0.0775 -0.0969 -0.0110 -0.2045 0.0669 0.0674 -0.0304 -0.8556 0.1152 0.1072 0.0575 0.0386 0.0429 -0.0478 -0.0653 0.0100 -0.0002 0.0080 -0.0427 0.1131 187. (0.00115) RY*( 3) C 7 s( 0.28%)p99.99( 82.43%)d62.65( 17.30%) -0.0000 -0.0005 0.0506 0.0116 0.0081 -0.0141 0.5092 0.0787 0.0702 -0.0097 0.7060 0.2066 0.0344 0.0018 0.0789 0.0583 -0.0401 0.0379 -0.0326 0.2418 -0.0260 0.1499 0.1184 0.1725 -0.1963 -0.0130 0.0799 188. (0.00096) RY*( 4) C 7 s( 48.74%)p 0.13( 6.35%)d 0.92( 44.91%) -0.0000 0.0061 0.6937 0.0653 0.0433 -0.0132 -0.0862 -0.0871 0.1097 0.0043 0.1330 0.0577 -0.0886 -0.0013 -0.0840 -0.0136 0.0118 0.1383 -0.0825 -0.4581 0.2751 0.3070 -0.2002 0.0067 0.0102 0.0540 0.0133 189. (0.00051) RY*( 5) C 7 s( 3.12%)p14.54( 45.40%)d16.49( 51.48%) -0.0000 0.0020 0.1445 0.0984 -0.0257 -0.0083 -0.0015 -0.3048 0.2105 0.0085 -0.1271 0.1480 -0.1246 0.0038 0.1634 0.3849 -0.2969 -0.0802 0.2697 -0.0421 -0.1854 -0.2463 -0.0556 0.2296 0.0079 -0.2583 0.4651 190. (0.00041) RY*( 6) C 7 s( 3.76%)p 1.69( 6.36%)d23.89( 89.88%) -0.0000 0.0009 0.0989 0.1668 -0.0049 -0.0086 -0.0272 -0.0541 0.0133 -0.0051 -0.1283 0.1213 -0.1118 -0.0006 0.0196 0.0985 -0.0770 -0.2658 0.0154 0.2339 0.2081 0.2768 0.3808 -0.6538 -0.1932 -0.0198 0.2075 191. (0.00024) RY*( 7) C 7 s( 25.77%)p 0.78( 20.15%)d 2.10( 54.08%) -0.0000 0.0085 0.4736 -0.1824 -0.0104 -0.0214 -0.0738 -0.1283 0.0413 0.0133 -0.0915 0.1758 -0.0311 0.0047 0.1455 0.0396 0.3380 0.2380 -0.0937 0.4165 -0.1779 -0.3852 0.1380 -0.0649 0.0060 0.2982 -0.0979 192. (0.00018) RY*( 8) C 7 s( 18.90%)p 1.98( 37.41%)d 2.31( 43.69%) 0.0000 -0.0159 -0.2382 0.3548 -0.0779 0.0054 -0.0228 -0.2762 -0.0410 -0.0006 -0.0141 0.1275 0.0144 0.0215 0.0305 0.3725 0.3725 -0.1488 0.1004 -0.1276 -0.0661 0.2333 -0.0584 0.1581 -0.0722 0.5392 -0.0723 193. (0.00009) RY*( 9) C 7 s( 47.88%)p 0.83( 39.53%)d 0.26( 12.59%) 194. (0.00006) RY*(10) C 7 s( 11.94%)p 3.57( 42.62%)d 3.81( 45.44%) 195. (0.00005) RY*(11) C 7 s( 6.17%)p12.61( 77.82%)d 2.59( 16.01%) 196. (0.00003) RY*(12) C 7 s( 2.56%)p12.24( 31.34%)d25.82( 66.10%) 197. (0.00003) RY*(13) C 7 s( 8.55%)p 2.97( 25.42%)d 7.73( 66.03%) 198. (0.00000) RY*(14) C 7 s( 0.96%)p13.54( 13.01%)d89.46( 86.02%) 199. (0.00000) RY*(15) C 7 s( 1.89%)p48.62( 92.10%)d 3.17( 6.00%) 200. (0.00001) RY*(16) C 7 s( 10.93%)p 1.41( 15.42%)d 6.74( 73.65%) 201. (0.00000) RY*(17) C 7 s( 92.28%)p 0.05( 4.36%)d 0.04( 3.35%) 202. (0.00000) RY*(18) C 7 s( 1.80%)p 7.09( 12.76%)d47.47( 85.44%) 203. (0.00001) RY*(19) C 7 s( 4.12%)p12.70( 52.36%)d10.55( 43.52%) 204. (0.00000) RY*(20) C 7 s( 0.37%)p32.66( 12.07%)d99.99( 87.56%) 205. (0.00001) RY*(21) C 7 s( 7.51%)p 9.08( 68.19%)d 3.24( 24.30%) 206. (0.00001) RY*(22) C 7 s( 1.69%)p16.31( 27.60%)d41.80( 70.71%) 207. (0.00065) RY*( 1) H 8 s( 99.69%)p 0.00( 0.31%) -0.0014 0.9984 0.0030 -0.0442 -0.0342 0.0033 208. (0.00021) RY*( 2) H 8 s( 11.49%)p 7.70( 88.51%) 0.0022 -0.0503 0.3352 -0.4938 -0.8008 0.0010 209. (0.00015) RY*( 3) H 8 s( 73.09%)p 0.37( 26.91%) 0.0073 0.0190 0.8547 0.4407 0.0851 0.2600 210. (0.00005) RY*( 4) H 8 s( 1.31%)p75.17( 98.69%) 211. (0.00004) RY*( 5) H 8 s( 14.47%)p 5.91( 85.53%) 212. (0.00051) RY*( 1) H 9 s( 98.47%)p 0.02( 1.53%) 0.0029 0.9922 0.0102 -0.0309 0.0468 0.1104 213. (0.00020) RY*( 2) H 9 s( 2.90%)p33.50( 97.10%) 0.0009 0.0176 0.1693 -0.5810 -0.7959 0.0007 214. (0.00017) RY*( 3) H 9 s( 88.97%)p 0.12( 11.03%) 0.0048 -0.0448 0.9421 0.1007 0.1262 0.2903 215. (0.00005) RY*( 4) H 9 s( 0.75%)p99.99( 99.25%) 216. (0.00004) RY*( 5) H 9 s( 8.97%)p10.15( 91.03%) 217. (0.00034) RY*( 1) H 10 s( 94.97%)p 0.05( 5.03%) 0.0047 0.9738 0.0377 -0.1410 0.1530 0.0839 218. (0.00019) RY*( 2) H 10 s( 0.45%)p99.99( 99.55%) 0.0006 0.0362 0.0563 -0.6090 -0.7898 -0.0287 219. (0.00017) RY*( 3) H 10 s( 94.98%)p 0.05( 5.02%) 0.0035 -0.0891 0.9705 -0.1293 0.1618 0.0853 220. (0.00005) RY*( 4) H 10 s( 0.00%)p 1.00(100.00%) 221. (0.00003) RY*( 5) H 10 s( 9.64%)p 9.37( 90.36%) 222. (0.00050) RY*( 1) H 11 s( 98.35%)p 0.02( 1.65%) 0.0030 0.9917 0.0107 -0.0794 0.0916 -0.0425 223. (0.00020) RY*( 2) H 11 s( 4.05%)p23.71( 95.95%) 0.0010 0.0182 0.2003 -0.6009 -0.7709 -0.0638 224. (0.00017) RY*( 3) H 11 s( 87.73%)p 0.14( 12.27%) 0.0048 -0.0472 0.9354 -0.0285 0.2813 -0.2068 225. (0.00004) RY*( 4) H 11 s( 4.86%)p19.56( 95.14%) 226. (0.00005) RY*( 5) H 11 s( 5.05%)p18.79( 94.95%) 227. (0.00065) RY*( 1) H 12 s( 99.44%)p 0.01( 0.56%) -0.0011 0.9972 0.0031 -0.0414 -0.0613 -0.0106 228. (0.00020) RY*( 2) H 12 s( 0.77%)p99.99( 99.23%) 0.0001 0.0736 -0.0472 0.6195 0.7799 -0.0192 229. (0.00016) RY*( 3) H 12 s( 81.95%)p 0.22( 18.05%) 0.0082 -0.0050 0.9052 0.0660 -0.0075 -0.4196 230. (0.00005) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 231. (0.00004) RY*( 5) H 12 s( 17.62%)p 4.68( 82.38%) 232. (0.00314) RY*( 1) N 13 s( 9.79%)p 8.50( 83.19%)d 0.72( 7.02%) 0.0000 -0.0090 0.3074 -0.0574 -0.0053 -0.0018 0.0607 0.0262 0.0160 0.0107 -0.8436 0.1197 -0.0051 0.0003 -0.2950 -0.1169 -0.0224 -0.0259 0.0801 0.0085 -0.0039 -0.0148 0.0586 0.0709 0.2061 -0.1047 0.0287 233. (0.00272) RY*( 2) N 13 s( 0.51%)p99.99( 93.73%)d11.25( 5.75%) 0.0000 -0.0074 -0.0317 0.0636 0.0025 0.0074 -0.6521 -0.0958 0.0187 0.0066 -0.2515 0.0181 0.0167 -0.0044 0.6590 -0.0518 0.0403 0.0427 0.0950 0.0725 0.0450 -0.0088 0.1389 -0.0419 0.1191 0.0552 -0.0319 234. (0.00101) RY*( 3) N 13 s( 17.04%)p 3.81( 64.98%)d 1.05( 17.97%) 0.0000 -0.0009 0.4042 0.0814 -0.0208 -0.0083 0.5216 0.0374 -0.0426 0.0096 0.0102 0.0159 0.0519 0.0036 0.5931 0.1392 0.0115 -0.2094 -0.0337 -0.1112 0.0484 0.0242 0.0250 0.3043 0.0361 -0.1535 -0.0375 235. (0.00078) RY*( 4) N 13 s( 48.15%)p 0.87( 41.66%)d 0.21( 10.19%) 0.0000 -0.0003 0.6893 -0.0798 0.0023 -0.0174 -0.4284 -0.1737 0.1033 0.0193 0.3411 -0.0203 -0.0763 -0.0063 -0.2519 -0.0079 0.0737 -0.0656 0.0755 -0.1979 0.0345 0.0330 0.0112 0.1952 -0.0079 -0.1054 -0.0325 236. (0.00041) RY*( 5) N 13 s( 7.58%)p 4.33( 32.83%)d 7.86( 59.59%) 0.0000 0.0127 0.2338 0.1434 0.0200 -0.0014 0.1803 -0.0893 0.1317 0.0031 0.1078 0.0848 -0.0775 -0.0055 0.0454 -0.4871 0.0792 0.1706 -0.1938 0.2741 0.3351 0.2945 -0.0354 -0.1875 0.2232 0.4109 0.0026 237. (0.00036) RY*( 6) N 13 s( 3.03%)p10.52( 31.89%)d21.47( 65.08%) -0.0000 -0.0203 0.1469 0.0732 -0.0545 0.0031 0.0689 -0.1754 0.0543 -0.0037 -0.0285 -0.4506 0.2248 0.0004 0.0401 -0.1487 -0.0476 0.5038 0.0161 0.4004 -0.0951 -0.1244 0.0072 0.0616 -0.2706 -0.3471 0.1198 238. (0.00026) RY*( 7) N 13 s( 17.45%)p 2.31( 40.34%)d 2.42( 42.20%) 0.0000 0.0049 -0.0644 0.4122 -0.0207 -0.0177 0.0116 -0.4837 -0.1545 -0.0010 -0.0705 -0.2557 0.0301 -0.0101 -0.1458 0.2218 -0.0576 -0.4499 0.2518 0.2202 0.2538 0.0821 0.0356 0.0274 -0.0627 0.1418 0.1024 239. (0.00020) RY*( 8) N 13 s( 7.43%)p 7.52( 55.88%)d 4.94( 36.69%) 0.0000 0.0097 0.1109 0.2474 0.0266 0.0165 0.0095 0.1091 0.2659 -0.0053 -0.0948 0.0175 -0.0285 -0.0071 -0.0216 0.6745 0.1016 0.4415 0.0672 -0.0914 0.0627 0.3285 -0.0879 -0.1595 0.0217 0.1119 0.0324 240. (0.00011) RY*( 9) N 13 s( 8.49%)p 3.64( 30.93%)d 7.13( 60.58%) 0.0000 -0.0182 -0.0753 0.2804 0.0167 -0.0111 -0.1986 0.3982 0.0435 0.0160 0.0300 0.1544 -0.2587 -0.0123 -0.0828 0.0706 0.0729 -0.1284 -0.3122 0.4438 0.0880 0.0407 -0.0788 0.4436 -0.0164 -0.1933 0.2119 241. (0.00008) RY*(10) N 13 s( 25.23%)p 1.01( 25.36%)d 1.96( 49.42%) 242. (0.00006) RY*(11) N 13 s( 6.18%)p12.25( 75.76%)d 2.92( 18.06%) 243. (0.00003) RY*(12) N 13 s( 2.20%)p17.80( 39.09%)d26.74( 58.72%) 244. (0.00002) RY*(13) N 13 s( 4.54%)p 6.58( 29.90%)d14.44( 65.56%) 245. (0.00001) RY*(14) N 13 s( 6.86%)p 9.45( 64.84%)d 4.13( 28.30%) 246. (0.00001) RY*(15) N 13 s( 24.25%)p 0.21( 5.18%)d 2.91( 70.57%) 247. (0.00001) RY*(16) N 13 s( 1.68%)p 8.95( 15.02%)d49.63( 83.30%) 248. (0.00000) RY*(17) N 13 s( 5.35%)p 1.79( 9.58%)d15.89( 85.07%) 249. (0.00001) RY*(18) N 13 s( 1.40%)p43.13( 60.35%)d27.34( 38.25%) 250. (0.00000) RY*(19) N 13 s( 98.76%)p 0.01( 0.71%)d 0.01( 0.54%) 251. (0.00000) RY*(20) N 13 s( 2.05%)p44.72( 91.86%)d 2.96( 6.08%) 252. (0.00000) RY*(21) N 13 s( 0.19%)p12.11( 2.33%)d99.99( 97.48%) 253. (0.00000) RY*(22) N 13 s( 1.94%)p 2.51( 4.87%)d47.99( 93.19%) 254. (0.00652) RY*( 1) C 14 s( 3.54%)p25.38( 89.86%)d 1.86( 6.60%) 0.0000 -0.0006 0.1874 0.0121 -0.0120 0.0099 -0.1564 0.0035 -0.0322 0.0324 -0.8927 0.0392 -0.0269 -0.0075 0.2694 0.0055 -0.0077 0.0061 0.0701 -0.0555 0.0174 -0.0041 0.1094 -0.1120 0.1763 0.0411 0.0197 255. (0.00325) RY*( 2) C 14 s( 2.05%)p46.53( 95.57%)d 1.15( 2.37%) -0.0000 0.0361 0.1336 0.0091 -0.0363 -0.0328 -0.9163 -0.0017 0.0459 0.0257 0.1233 0.0110 -0.0949 -0.0190 -0.2916 0.0218 0.0459 -0.0883 0.0883 0.0195 -0.0319 -0.0159 0.0467 -0.0412 0.0110 0.0496 0.0037 256. (0.00188) RY*( 3) C 14 s( 0.81%)p25.27( 20.38%)d97.72( 78.81%) -0.0000 0.0013 0.0731 -0.0522 0.0007 0.0054 0.0862 0.1272 -0.0027 -0.0054 -0.1263 -0.0439 0.0096 -0.0277 -0.3777 -0.1367 0.0035 -0.2521 0.0109 -0.6807 -0.0260 -0.1349 -0.0566 0.2501 0.0357 -0.4182 -0.0176 257. (0.00093) RY*( 4) C 14 s( 66.64%)p 0.21( 13.69%)d 0.30( 19.68%) -0.0000 0.0123 0.8138 -0.0142 0.0615 -0.0239 0.1516 -0.0412 0.1985 0.0288 0.1428 0.1623 -0.0391 -0.0175 0.0278 -0.1105 0.0992 -0.1594 -0.2744 -0.0567 -0.0191 0.0373 0.0170 -0.2022 -0.1321 0.1440 0.1083 258. (0.00055) RY*( 5) C 14 s( 3.52%)p21.46( 75.54%)d 5.95( 20.94%) -0.0000 -0.0001 0.1361 -0.1284 -0.0137 -0.0026 0.2202 0.2102 -0.0019 0.0050 -0.2090 0.2157 -0.1065 0.0031 -0.6796 0.2903 -0.1229 0.1458 0.1148 0.3592 0.1005 -0.0394 -0.1524 -0.0220 0.0776 0.0571 -0.0348 259. (0.00045) RY*( 6) C 14 s( 7.51%)p 1.76( 13.23%)d10.56( 79.26%) -0.0000 0.0110 0.1452 0.2314 0.0179 -0.0001 0.0085 -0.0259 -0.0399 -0.0030 0.0440 -0.2986 0.0950 0.0006 -0.0401 0.1613 -0.0471 -0.1561 -0.2625 0.1283 0.1906 0.1646 0.1268 0.5230 0.5259 0.1403 0.1831 260. (0.00039) RY*( 7) C 14 s( 11.11%)p 2.34( 26.04%)d 5.66( 62.85%) -0.0000 -0.0077 0.3038 -0.1334 -0.0304 -0.0115 -0.0668 0.1329 -0.1942 0.0020 0.1215 0.1355 -0.1944 -0.0044 0.2582 -0.2282 0.1037 0.2894 0.1088 0.2228 0.1429 -0.0491 -0.0718 0.3306 0.1543 -0.4053 -0.3974 261. (0.00033) RY*( 8) C 14 s( 6.35%)p 8.38( 53.25%)d 6.36( 40.40%) -0.0000 0.0008 0.1465 0.1880 -0.0822 -0.0256 0.0567 -0.6353 -0.1291 0.0041 0.0251 -0.1200 -0.2625 -0.0110 -0.1391 0.0697 -0.0078 0.5196 0.1859 -0.2631 0.0075 0.0705 -0.0723 -0.0040 0.0366 0.0249 0.1342 262. (0.00024) RY*( 9) C 14 s( 0.87%)p49.84( 43.60%)d63.47( 55.53%) 0.0000 0.0000 0.0759 -0.0080 0.0541 0.0073 -0.0702 0.1085 -0.0933 -0.0003 0.1146 0.2843 0.0296 -0.0079 0.3179 0.4616 -0.0393 -0.0186 0.1693 -0.1831 0.0370 -0.4578 -0.3733 0.1980 0.0137 0.1491 0.2842 263. (0.00016) RY*(10) C 14 s( 22.78%)p 1.62( 36.92%)d 1.77( 40.30%) 0.0000 0.0023 0.1305 0.4512 0.0846 0.0096 0.0944 0.3048 -0.4388 0.0026 0.1205 0.0932 -0.1529 -0.0012 0.0202 0.0969 -0.1356 -0.1309 0.3716 -0.0466 -0.2334 0.1802 0.3843 -0.0796 -0.0625 -0.0042 0.0260 264. (0.00009) RY*(11) C 14 s( 34.27%)p 1.06( 36.37%)d 0.86( 29.36%) 265. (0.00006) RY*(12) C 14 s( 13.35%)p 3.77( 50.36%)d 2.72( 36.28%) 266. (0.00006) RY*(13) C 14 s( 4.10%)p12.14( 49.72%)d11.27( 46.18%) 267. (0.00003) RY*(14) C 14 s( 11.34%)p 5.43( 61.56%)d 2.39( 27.10%) 268. (0.00002) RY*(15) C 14 s( 32.73%)p 0.90( 29.50%)d 1.15( 37.76%) 269. (0.00001) RY*(16) C 14 s( 0.04%)p53.08( 2.12%)d99.99( 97.84%) 270. (0.00000) RY*(17) C 14 s( 71.25%)p 0.36( 25.88%)d 0.04( 2.87%) 271. (0.00000) RY*(18) C 14 s( 0.59%)p 5.30( 3.15%)d99.99( 96.25%) 272. (0.00001) RY*(19) C 14 s( 2.82%)p23.56( 66.33%)d10.96( 30.86%) 273. (0.00001) RY*(20) C 14 s( 0.77%)p 8.46( 6.48%)d99.99( 92.75%) 274. (0.00000) RY*(21) C 14 s( 2.62%)p35.44( 92.71%)d 1.79( 4.68%) 275. (0.00001) RY*(22) C 14 s( 0.84%)p 9.76( 8.19%)d99.99( 90.97%) 276. (0.00707) RY*( 1) C 15 s( 1.02%)p91.10( 92.84%)d 6.02( 6.14%) -0.0000 -0.0059 0.0998 0.0105 0.0096 -0.0096 0.9123 -0.0063 0.0187 -0.0070 -0.0512 0.0212 0.0274 -0.0004 0.3028 -0.0078 -0.0028 0.0666 -0.1720 -0.0952 0.0587 0.0485 -0.0610 -0.0715 -0.0073 0.0577 0.0174 277. (0.00446) RY*( 2) C 15 s( 1.48%)p58.48( 86.70%)d 7.97( 11.82%) -0.0000 -0.0044 0.1168 -0.0340 -0.0032 -0.0058 0.1258 0.0460 0.0491 0.0031 0.8797 -0.0317 -0.0300 -0.0029 -0.2634 0.0270 0.0251 -0.0482 -0.0360 0.0283 -0.0483 0.1101 -0.0892 0.2031 -0.2092 0.0798 -0.0021 278. (0.00112) RY*( 3) C 15 s( 1.63%)p13.69( 22.29%)d46.71( 76.08%) -0.0000 0.0004 0.1062 -0.0667 0.0238 -0.0052 -0.0224 0.0737 -0.0087 0.0071 0.2484 0.2876 -0.2312 -0.0041 -0.0875 -0.0738 0.0763 -0.1221 -0.0070 -0.2082 0.1140 -0.2630 0.1076 -0.6993 0.3430 0.0432 -0.0128 279. (0.00099) RY*( 4) C 15 s( 9.97%)p 1.13( 11.24%)d 7.90( 78.78%) -0.0000 0.0056 0.3127 0.0434 0.0044 -0.0032 0.0583 0.1825 -0.1341 -0.0066 -0.1059 -0.1377 0.0951 0.0010 0.0643 0.0952 -0.0724 -0.7740 0.2500 0.1393 -0.0815 -0.1205 0.0162 0.0125 -0.0855 0.2701 -0.0708 280. (0.00076) RY*( 5) C 15 s( 0.14%)p99.99( 80.72%)d99.99( 19.14%) -0.0000 0.0009 0.0321 0.0176 0.0066 0.0008 -0.2633 -0.0229 -0.0358 -0.0012 0.2727 -0.0170 0.0378 -0.0035 0.8040 -0.0447 0.1077 -0.0395 -0.0470 -0.3075 0.0771 -0.1447 0.1612 0.1516 -0.0812 -0.0636 -0.0815 281. (0.00062) RY*( 6) C 15 s( 75.66%)p 0.09( 7.06%)d 0.23( 17.27%) -0.0000 0.0073 0.8696 0.0180 -0.0116 -0.0016 -0.1814 -0.0533 0.1108 -0.0035 -0.1304 -0.0160 0.0652 -0.0003 -0.0301 -0.0113 0.0088 0.2937 -0.1037 -0.1089 0.0616 0.1179 -0.1423 -0.0601 -0.1060 0.1015 0.0266 282. (0.00054) RY*( 7) C 15 s( 0.76%)p 5.16( 3.91%)d99.99( 95.33%) 0.0000 0.0002 0.0857 -0.0121 -0.0091 -0.0030 0.0367 0.0109 0.0234 0.0027 -0.0736 0.0028 0.0047 0.0093 -0.1734 0.0359 -0.0143 -0.2173 -0.2826 -0.2614 -0.2331 0.3308 0.4142 -0.0411 -0.0947 -0.4316 -0.4751 283. (0.00031) RY*( 8) C 15 s( 0.28%)p34.04( 9.58%)d99.99( 90.14%) 0.0000 0.0012 -0.0266 0.0411 0.0204 -0.0014 -0.0426 0.0158 -0.0069 0.0017 0.0631 -0.0791 -0.0268 0.0040 0.1529 -0.2393 -0.0463 0.0970 -0.0180 0.5539 0.3329 0.3345 0.4257 -0.2869 -0.2221 0.1978 -0.1007 284. (0.00018) RY*( 9) C 15 s( 5.85%)p 3.22( 18.81%)d12.88( 75.34%) 0.0000 -0.0256 0.2211 -0.0417 -0.0849 -0.0026 0.0668 0.2504 -0.2985 -0.0006 0.0370 -0.0363 -0.1554 0.0004 0.0287 -0.0167 -0.0628 0.0911 -0.0902 0.4168 0.0106 -0.4240 0.0294 0.0577 -0.0682 -0.6056 0.0881 285. (0.00012) RY*(10) C 15 s( 24.93%)p 1.64( 40.95%)d 1.37( 34.12%) 0.0000 -0.0084 -0.0347 0.4870 -0.1042 0.0009 0.0620 -0.3352 0.2257 -0.0100 0.0556 -0.4707 -0.0567 0.0036 -0.0168 0.0567 0.1042 0.0690 0.2825 -0.0250 -0.1288 -0.2150 -0.0535 -0.3172 -0.2245 -0.1653 -0.1097 286. (0.00009) RY*(11) C 15 s( 29.72%)p 0.32( 9.57%)d 2.04( 60.71%) 287. (0.00007) RY*(12) C 15 s( 34.86%)p 0.78( 27.14%)d 1.09( 38.00%) 288. (0.00004) RY*(13) C 15 s( 1.01%)p47.02( 47.31%)d51.36( 51.68%) 289. (0.00003) RY*(14) C 15 s( 7.84%)p10.24( 80.36%)d 1.50( 11.80%) 290. (0.00003) RY*(15) C 15 s( 0.41%)p99.99( 75.17%)d60.11( 24.42%) 291. (0.00000) RY*(16) C 15 s( 0.82%)p13.14( 10.81%)d99.99( 88.37%) 292. (0.00001) RY*(17) C 15 s( 0.12%)p99.99( 77.77%)d99.99( 22.11%) 293. (0.00000) RY*(18) C 15 s( 0.06%)p99.99( 98.24%)d30.81( 1.70%) 294. (0.00001) RY*(19) C 15 s( 4.73%)p 5.01( 23.70%)d15.12( 71.56%) 295. (0.00001) RY*(20) C 15 s( 2.00%)p35.29( 70.66%)d13.66( 27.34%) 296. (0.00001) RY*(21) C 15 s( 96.43%)p 0.01( 1.00%)d 0.03( 2.57%) 297. (0.00000) RY*(22) C 15 s( 0.39%)p10.94( 4.26%)d99.99( 95.35%) 298. (0.00579) RY*( 1) C 16 s( 0.21%)p99.99( 91.29%)d40.41( 8.50%) -0.0000 0.0166 0.0312 -0.0291 -0.0031 0.0023 -0.3101 -0.0601 0.0072 0.0286 -0.8761 0.0594 -0.0176 -0.0087 0.1981 -0.0390 0.0081 -0.0266 0.0762 0.0377 -0.1013 -0.0025 -0.0601 0.0535 -0.2450 -0.0123 -0.0089 299. (0.00200) RY*( 2) C 16 s( 0.41%)p99.99( 95.16%)d10.87( 4.43%) -0.0000 -0.0141 0.0489 -0.0307 0.0233 -0.0312 -0.8716 0.1149 0.1541 0.0058 0.1852 0.0080 0.0391 -0.0116 -0.3403 0.0315 0.0337 -0.0030 -0.0932 -0.0838 0.0763 0.0260 -0.0382 -0.0976 0.0581 0.0830 -0.0291 300. (0.00088) RY*( 3) C 16 s( 51.66%)p 0.10( 4.92%)d 0.84( 43.42%) -0.0000 0.0061 0.7173 0.0016 0.0445 0.0087 0.0091 0.0491 -0.0634 0.0097 0.1673 0.0814 -0.0788 -0.0005 -0.0380 -0.0124 0.0078 -0.0752 0.0147 0.1382 -0.0639 0.1822 -0.1561 0.4760 -0.3350 0.0724 -0.0600 301. (0.00078) RY*( 4) C 16 s( 0.02%)p99.99( 78.67%)d99.99( 21.30%) 0.0000 0.0002 0.0136 -0.0060 -0.0001 0.0006 0.2548 0.0332 0.0155 -0.0000 -0.2704 -0.0221 -0.0284 -0.0004 -0.7972 -0.0679 -0.0772 -0.1530 -0.0472 -0.1575 -0.1629 0.2194 -0.0769 -0.0202 0.0727 -0.2696 -0.0603 302. (0.00057) RY*( 5) C 16 s( 4.17%)p 6.62( 27.62%)d16.35( 68.21%) 0.0000 0.0043 0.1807 0.0947 0.0093 0.0129 0.0167 0.3459 -0.2786 0.0055 -0.1013 0.0604 0.0175 -0.0062 0.1650 0.1898 -0.0314 0.0692 -0.4410 -0.5989 0.0405 -0.2171 0.0132 0.1017 0.1565 -0.1306 -0.1530 303. (0.00057) RY*( 6) C 16 s( 3.60%)p 6.74( 24.27%)d20.03( 72.13%) 0.0000 0.0039 0.1643 0.0944 0.0095 0.0076 0.0770 0.3718 -0.2309 0.0096 -0.1601 -0.0046 -0.0161 0.0081 -0.0387 0.0047 -0.1324 0.2782 -0.2173 0.4011 0.3272 0.2884 -0.1655 -0.3693 0.1213 0.1727 0.1931 304. (0.00023) RY*( 7) C 16 s( 17.38%)p 1.09( 18.91%)d 3.67( 63.71%) -0.0000 0.0162 0.4110 -0.0602 0.0307 0.0193 0.1185 -0.0086 0.2287 0.0152 -0.0695 0.1839 -0.2302 0.0006 0.0598 -0.0646 0.1507 -0.4297 0.1603 -0.1427 0.0752 -0.1484 0.0437 -0.4959 0.2116 0.2646 -0.1271 305. (0.00016) RY*( 8) C 16 s( 16.18%)p 2.48( 40.21%)d 2.70( 43.61%) 0.0000 -0.0155 -0.1111 0.3653 -0.1256 0.0131 -0.0112 0.4262 0.2652 -0.0135 -0.0214 0.0161 -0.3054 0.0085 -0.0062 0.1481 0.1831 -0.2831 -0.0844 0.3758 -0.0250 -0.2685 0.0803 0.1878 0.0448 -0.2758 0.1230 306. (0.00006) RY*( 9) C 16 s( 13.04%)p 2.25( 29.35%)d 4.42( 57.62%) 307. (0.00007) RY*(10) C 16 s( 52.93%)p 0.63( 33.45%)d 0.26( 13.62%) 308. (0.00006) RY*(11) C 16 s( 7.45%)p 4.40( 32.78%)d 8.02( 59.77%) 309. (0.00002) RY*(12) C 16 s( 14.45%)p 4.23( 61.18%)d 1.69( 24.37%) 310. (0.00002) RY*(13) C 16 s( 16.81%)p 2.98( 50.08%)d 1.97( 33.11%) 311. (0.00002) RY*(14) C 16 s( 12.19%)p 4.56( 55.54%)d 2.65( 32.26%) 312. (0.00002) RY*(15) C 16 s( 27.81%)p 0.55( 15.42%)d 2.04( 56.76%) 313. (0.00000) RY*(16) C 16 s( 3.54%)p 0.68( 2.39%)d26.59( 94.07%) 314. (0.00000) RY*(17) C 16 s( 40.70%)p 0.68( 27.64%)d 0.78( 31.67%) 315. (0.00000) RY*(18) C 16 s( 0.58%)p27.58( 16.11%)d99.99( 83.30%) 316. (0.00000) RY*(19) C 16 s( 0.13%)p99.99( 82.96%)d99.99( 16.91%) 317. (0.00001) RY*(20) C 16 s( 11.46%)p 0.67( 7.71%)d 7.05( 80.83%) 318. (0.00000) RY*(21) C 16 s( 0.10%)p99.99( 96.35%)d35.90( 3.55%) 319. (0.00000) RY*(22) C 16 s( 5.32%)p 1.53( 8.15%)d16.26( 86.53%) 320. (0.00655) RY*( 1) C 17 s( 0.16%)p99.99( 90.92%)d55.44( 8.92%) -0.0000 0.0221 -0.0226 0.0241 -0.0056 -0.0295 0.6924 -0.0522 0.0341 0.0156 -0.5184 0.0034 -0.0062 -0.0145 0.3941 -0.0171 0.0130 0.0715 -0.2466 -0.0099 0.0969 -0.0092 -0.0302 -0.0222 0.0898 -0.0400 0.0514 321. (0.00225) RY*( 2) C 17 s( 0.17%)p99.99( 99.39%)d 2.61( 0.44%) -0.0000 -0.0011 0.0406 -0.0010 -0.0062 -0.0285 -0.5927 0.0385 0.1280 -0.0371 -0.7636 0.0315 0.1803 0.0037 0.0745 0.0007 -0.0213 -0.0223 0.0333 0.0093 -0.0126 0.0166 -0.0021 0.0383 -0.0199 0.0172 -0.0113 322. (0.00066) RY*( 3) C 17 s( 60.35%)p 0.08( 4.53%)d 0.58( 35.11%) -0.0000 0.0075 0.7763 -0.0276 0.0093 -0.0114 -0.0848 -0.0321 0.1351 0.0064 0.0677 -0.0204 -0.0835 -0.0059 -0.0383 -0.0060 0.0722 0.4086 -0.2628 -0.2123 0.1439 0.1121 -0.1029 -0.1527 0.0480 -0.0015 -0.0238 323. (0.00057) RY*( 4) C 17 s( 0.00%)p 1.00( 78.19%)d 0.28( 21.80%) 0.0000 0.0001 0.0031 -0.0028 -0.0017 -0.0010 0.2468 0.0037 0.0523 0.0009 -0.2646 -0.0509 -0.0306 0.0031 -0.7895 -0.0685 -0.1294 -0.1567 0.0443 -0.2366 0.0741 0.1674 -0.0865 0.0316 -0.0296 -0.2840 0.1098 324. (0.00056) RY*( 5) C 17 s( 1.58%)p26.85( 42.52%)d35.31( 55.90%) -0.0000 0.0008 0.0770 0.0987 0.0124 -0.0005 0.0062 0.3333 -0.1614 0.0023 -0.0692 0.4777 -0.2243 -0.0008 -0.0284 -0.0603 0.0173 -0.0800 0.2556 -0.0878 0.1012 -0.1173 0.2471 -0.3054 0.5467 -0.0018 -0.0482 325. (0.00031) RY*( 6) C 17 s( 0.00%)p 1.00( 6.15%)d15.25( 93.84%) 0.0000 0.0002 0.0040 0.0046 -0.0034 -0.0028 0.0450 -0.0568 0.0158 0.0031 -0.0461 0.0606 -0.0064 0.0088 -0.1424 0.1688 -0.0363 0.1268 -0.0267 -0.2328 -0.4484 -0.5416 -0.4086 0.2571 0.2773 0.2509 -0.0073 326. (0.00020) RY*( 7) C 17 s( 47.96%)p 0.18( 8.78%)d 0.90( 43.26%) -0.0000 -0.0030 0.4236 0.5462 -0.0431 -0.0094 0.1497 -0.0304 0.1783 0.0086 -0.0493 -0.0541 -0.1153 -0.0060 0.0669 0.0079 0.0965 -0.2278 0.4319 0.2064 -0.2238 -0.0988 0.0769 0.1739 -0.2154 -0.0909 -0.0308 327. (0.00011) RY*( 8) C 17 s( 24.78%)p 0.14( 3.59%)d 2.89( 71.63%) 0.0000 -0.0213 -0.2699 0.4164 0.0338 0.0217 -0.0838 0.0725 -0.1024 -0.0168 -0.0036 -0.0827 0.0261 0.0126 -0.0224 0.0508 -0.0398 0.6071 -0.0143 0.0098 -0.1035 -0.1875 0.0598 -0.2086 -0.0812 -0.4820 0.1247 328. (0.00007) RY*( 9) C 17 s( 27.42%)p 0.93( 25.37%)d 1.72( 47.21%) 329. (0.00003) RY*(10) C 17 s( 2.86%)p20.90( 59.74%)d13.09( 37.41%) 330. (0.00004) RY*(11) C 17 s( 1.60%)p38.96( 62.19%)d22.69( 36.22%) 331. (0.00000) RY*(12) C 17 s( 1.37%)p71.19( 97.45%)d 0.86( 1.18%) 332. (0.00000) RY*(13) C 17 s( 94.86%)p 0.04( 4.03%)d 0.01( 1.11%) 333. (0.00001) RY*(14) C 17 s( 21.18%)p 0.66( 13.88%)d 3.07( 64.94%) 334. (0.00000) RY*(15) C 17 s( 1.67%)p 7.86( 13.17%)d50.87( 85.16%) 335. (0.00001) RY*(16) C 17 s( 3.39%)p13.75( 46.66%)d14.72( 49.95%) 336. (0.00000) RY*(17) C 17 s( 0.24%)p66.43( 16.15%)d99.99( 83.60%) 337. (0.00000) RY*(18) C 17 s( 0.14%)p65.04( 9.24%)d99.99( 90.62%) 338. (0.00001) RY*(19) C 17 s( 6.06%)p 9.42( 57.13%)d 6.07( 36.80%) 339. (0.00001) RY*(20) C 17 s( 2.81%)p26.02( 72.98%)d 8.63( 24.22%) 340. (0.00000) RY*(21) C 17 s( 0.19%)p99.99( 85.17%)d77.10( 14.64%) 341. (0.00000) RY*(22) C 17 s( 1.32%)p 2.27( 2.99%)d72.53( 95.69%) 342. (0.00632) RY*( 1) C 18 s( 1.22%)p73.95( 89.98%)d 7.24( 8.81%) 0.0000 -0.0202 0.1072 -0.0024 0.0165 0.0298 -0.8324 0.0526 -0.0319 0.0148 -0.4337 0.0239 -0.0162 0.0043 -0.1140 0.0083 -0.0045 0.0247 -0.1933 -0.0358 0.0306 0.0560 -0.1295 0.0273 -0.1575 0.0489 0.0046 343. (0.00208) RY*( 2) C 18 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) -0.0000 0.0006 0.0024 0.0038 -0.0002 0.0169 0.3664 0.0039 -0.0878 -0.0382 -0.8056 -0.0150 0.2034 0.0183 0.3875 0.0060 -0.0969 0.0297 -0.0307 -0.0204 0.0221 -0.0042 0.0048 -0.0362 0.0400 -0.0048 0.0044 344. (0.00073) RY*( 3) C 18 s( 0.18%)p99.99( 50.27%)d99.99( 49.55%) -0.0000 0.0002 0.0416 0.0024 0.0045 -0.0002 0.0278 -0.2571 0.0511 0.0000 -0.0862 0.5766 -0.1117 -0.0001 0.0402 -0.2763 0.0546 -0.2267 0.3727 0.1399 -0.2457 0.0106 -0.0370 0.2168 -0.4148 0.0360 -0.0591 345. (0.00063) RY*( 4) C 18 s( 38.66%)p 0.08( 3.11%)d 1.51( 58.23%) -0.0000 0.0070 0.6159 -0.0843 0.0124 -0.0052 -0.0767 -0.0550 0.0999 -0.0030 -0.0387 -0.0842 0.0525 -0.0006 -0.0246 0.0109 0.0114 -0.4498 0.2826 -0.0093 0.0320 -0.2290 0.1325 -0.3711 0.2616 0.1139 -0.0996 346. (0.00046) RY*( 5) C 18 s( 0.01%)p99.99( 70.50%)d99.99( 29.49%) 0.0000 -0.0002 -0.0066 0.0093 0.0038 0.0001 0.2373 0.0192 0.0288 0.0000 -0.2548 -0.0214 -0.0435 -0.0002 -0.7512 -0.0650 -0.1081 -0.0631 0.0149 -0.3818 0.1472 -0.2267 0.1114 0.2018 -0.0916 -0.0992 0.0206 347. (0.00037) RY*( 6) C 18 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0002 -0.0002 0.0003 0.0025 -0.0011 0.0021 -0.0005 -0.0028 0.0013 -0.0039 0.0002 -0.0081 0.0041 -0.0105 0.0023 0.2931 0.1927 0.1648 0.1311 -0.5471 -0.3384 0.1397 0.0774 0.5248 0.3430 348. (0.00017) RY*( 7) C 18 s( 65.49%)p 0.11( 7.00%)d 0.42( 27.51%) -0.0000 -0.0022 0.4473 0.6740 -0.0236 -0.0081 0.1481 0.0179 0.1720 -0.0040 0.0856 0.0119 0.0985 -0.0011 0.0221 0.0017 0.0204 0.0426 -0.3507 0.0869 0.0156 -0.0819 -0.1884 0.0113 -0.2752 -0.1405 0.0687 349. (0.00013) RY*( 8) C 18 s( 38.45%)p 0.12( 4.70%)d 1.48( 56.85%) -0.0000 0.0207 0.5273 -0.3255 -0.0026 -0.0308 0.1268 -0.1275 0.0538 -0.0167 0.0565 -0.0810 -0.0025 -0.0041 0.0181 -0.0119 0.0181 0.3281 -0.0184 -0.2255 0.0597 0.4506 -0.0897 0.3349 -0.0425 0.2688 -0.0936 350. (0.00005) RY*( 9) C 18 s( 0.77%)p97.08( 75.22%)d30.98( 24.00%) 351. (0.00005) RY*(10) C 18 s( 15.33%)p 3.93( 60.21%)d 1.60( 24.46%) 352. (0.00002) RY*(11) C 18 s( 0.12%)p99.99( 18.52%)d99.99( 81.36%) 353. (0.00000) RY*(12) C 18 s( 0.50%)p99.99( 98.49%)d 2.02( 1.01%) 354. (0.00000) RY*(13) C 18 s( 2.05%)p24.72( 50.60%)d23.13( 47.35%) 355. (0.00001) RY*(14) C 18 s( 8.36%)p 7.78( 65.06%)d 3.18( 26.57%) 356. (0.00000) RY*(15) C 18 s( 1.63%)p17.02( 27.66%)d43.50( 70.71%) 357. (0.00000) RY*(16) C 18 s( 0.55%)p14.23( 7.87%)d99.99( 91.58%) 358. (0.00000) RY*(17) C 18 s( 92.56%)p 0.02( 2.25%)d 0.06( 5.19%) 359. (0.00000) RY*(18) C 18 s( 8.74%)p 0.32( 2.77%)d10.12( 88.49%) 360. (0.00000) RY*(19) C 18 s( 15.64%)p 1.27( 19.81%)d 4.13( 64.54%) 361. (0.00000) RY*(20) C 18 s( 8.63%)p 5.71( 49.27%)d 4.88( 42.10%) 362. (0.00000) RY*(21) C 18 s( 0.32%)p99.99( 96.17%)d11.12( 3.51%) 363. (0.00000) RY*(22) C 18 s( 0.92%)p 1.40( 1.29%)d99.99( 97.79%) 364. (0.00651) RY*( 1) C 19 s( 0.12%)p99.99( 90.69%)d77.85( 9.19%) -0.0000 0.0219 -0.0107 0.0240 -0.0029 -0.0079 0.0532 -0.0376 0.0217 -0.0347 0.9021 -0.0429 0.0354 0.0093 -0.2898 0.0037 -0.0053 0.0027 0.0341 0.0469 -0.1037 -0.0002 -0.0651 0.0746 -0.2578 -0.0363 0.0141 365. (0.00223) RY*( 2) C 19 s( 0.37%)p99.99( 99.32%)d 0.84( 0.31%) -0.0000 -0.0005 0.0598 -0.0071 -0.0079 -0.0444 -0.9281 0.0621 0.2033 -0.0006 -0.0224 0.0068 -0.0065 -0.0137 -0.2815 0.0180 0.0665 0.0221 -0.0023 -0.0251 0.0155 0.0118 0.0037 -0.0225 0.0284 0.0145 -0.0071 366. (0.00070) RY*( 3) C 19 s( 57.20%)p 0.08( 4.85%)d 0.66( 37.95%) -0.0000 0.0074 0.7550 -0.0413 0.0157 -0.0022 0.0045 0.0327 -0.0177 -0.0122 -0.1173 -0.0260 0.1605 0.0034 0.0542 0.0198 -0.0584 -0.1272 0.1033 0.1427 -0.0717 0.1671 -0.1110 0.4487 -0.2720 0.0777 -0.0744 367. (0.00055) RY*( 4) C 19 s( 0.03%)p99.99( 72.69%)d99.99( 27.28%) -0.0000 0.0002 0.0096 0.0144 -0.0018 -0.0010 0.2354 0.0493 0.0259 0.0006 -0.2570 -0.0417 -0.0346 0.0025 -0.7589 -0.1051 -0.1117 0.1018 -0.0151 -0.0745 0.0547 -0.3752 0.1603 0.1558 -0.0669 0.2286 -0.0790 368. (0.00053) RY*( 5) C 19 s( 2.85%)p13.69( 38.97%)d20.44( 58.18%) 0.0000 -0.0013 -0.0048 0.1669 0.0246 0.0027 -0.0341 0.5195 -0.2717 -0.0008 0.0666 -0.0286 -0.0016 0.0009 -0.0034 0.1813 -0.0815 -0.2868 0.5872 0.0850 -0.1363 -0.1141 0.2406 -0.0757 0.2130 0.0016 -0.0832 369. (0.00031) RY*( 6) C 19 s( 0.02%)p99.99( 3.39%)d99.99( 96.58%) -0.0000 0.0002 0.0040 0.0138 -0.0058 0.0011 0.0417 -0.0425 0.0054 -0.0017 -0.0482 0.0293 0.0033 -0.0049 -0.1351 0.0940 0.0071 -0.2700 -0.1641 -0.5714 -0.4691 0.0535 -0.1080 0.1607 0.1771 -0.4308 -0.2494 370. (0.00017) RY*( 7) C 19 s( 48.62%)p 0.20( 9.89%)d 0.85( 41.48%) -0.0000 -0.0027 0.4625 0.5172 -0.0690 -0.0000 0.0693 -0.0203 0.0983 -0.0144 0.1491 0.0522 0.2363 0.0048 -0.0236 -0.0208 -0.0453 0.1375 -0.2194 -0.0427 0.1966 -0.1343 0.1027 -0.2633 0.4350 -0.1311 0.0548 371. (0.00011) RY*( 8) C 19 s( 25.72%)p 0.15( 3.91%)d 2.74( 70.37%) 0.0000 -0.0211 -0.2731 0.4267 0.0117 0.0015 -0.0586 -0.0185 -0.0226 0.0286 -0.0720 0.1280 -0.0955 -0.0092 0.0071 -0.0495 0.0263 -0.0219 -0.1283 0.4490 -0.0282 -0.0993 0.0544 0.5558 0.0219 -0.3796 0.1345 372. (0.00006) RY*( 9) C 19 s( 29.09%)p 1.24( 36.12%)d 1.20( 34.79%) 373. (0.00003) RY*(10) C 19 s( 0.17%)p99.99( 24.91%)d99.99( 74.92%) 374. (0.00004) RY*(11) C 19 s( 0.99%)p38.18( 37.78%)d61.87( 61.23%) 375. (0.00000) RY*(12) C 19 s( 0.38%)p99.99( 89.11%)d27.47( 10.51%) 376. (0.00001) RY*(13) C 19 s( 0.37%)p99.99( 63.75%)d96.34( 35.87%) 377. (0.00001) RY*(14) C 19 s( 0.66%)p89.30( 58.49%)d62.36( 40.85%) 378. (0.00000) RY*(15) C 19 s( 97.26%)p 0.00( 0.36%)d 0.02( 2.38%) 379. (0.00000) RY*(16) C 19 s( 1.91%)p11.11( 21.18%)d40.37( 76.92%) 380. (0.00000) RY*(17) C 19 s( 8.27%)p 6.93( 57.31%)d 4.16( 34.42%) 381. (0.00000) RY*(18) C 19 s( 0.16%)p32.32( 5.18%)d99.99( 94.66%) 382. (0.00001) RY*(19) C 19 s( 9.23%)p 9.16( 84.52%)d 0.68( 6.25%) 383. (0.00001) RY*(20) C 19 s( 15.65%)p 0.55( 8.56%)d 4.84( 75.78%) 384. (0.00000) RY*(21) C 19 s( 0.45%)p99.99( 85.90%)d30.52( 13.66%) 385. (0.00000) RY*(22) C 19 s( 0.59%)p 5.60( 3.31%)d99.99( 96.10%) 386. (0.00540) RY*( 1) C 20 s( 0.24%)p99.99( 90.71%)d37.92( 9.05%) 0.0000 -0.0176 -0.0090 0.0441 0.0072 -0.0208 0.7991 -0.0064 0.0147 0.0157 -0.3509 0.0750 -0.0292 -0.0119 0.3699 -0.0285 0.0153 -0.0512 0.2365 0.0108 -0.1090 0.0121 0.0205 0.0331 -0.1246 0.0300 -0.0429 387. (0.00209) RY*( 2) C 20 s( 0.36%)p99.99( 94.50%)d14.24( 5.14%) 0.0000 0.0149 -0.0341 0.0421 -0.0214 0.0127 0.4769 -0.0688 -0.1269 0.0276 0.8109 -0.0843 -0.1190 -0.0053 -0.1297 0.0083 0.0007 0.1515 -0.0822 -0.0028 0.0272 -0.0104 0.0364 -0.0062 0.0901 -0.0928 0.0523 388. (0.00096) RY*( 3) C 20 s( 0.01%)p99.99( 78.12%)d99.99( 21.86%) -0.0000 -0.0003 0.0113 -0.0003 0.0033 -0.0035 0.2416 0.0573 0.0267 0.0040 -0.2639 -0.0704 -0.0142 0.0120 -0.7743 -0.2016 -0.0613 0.1394 -0.0380 0.0738 -0.1920 -0.2643 -0.1025 0.0699 0.0909 0.2428 -0.0542 389. (0.00088) RY*( 4) C 20 s( 61.58%)p 0.12( 7.32%)d 0.51( 31.10%) -0.0000 0.0063 0.7827 0.0342 0.0446 0.0158 0.0741 0.1590 -0.1436 0.0004 -0.1096 -0.0086 -0.0017 0.0049 0.0658 0.0556 -0.0450 0.3595 -0.2763 -0.1987 0.1391 0.0955 -0.1111 -0.1551 0.0286 -0.0015 -0.0150 390. (0.00054) RY*( 5) C 20 s( 4.61%)p 9.95( 45.83%)d10.76( 49.56%) 0.0000 0.0025 0.1446 0.1583 -0.0091 0.0155 -0.1055 0.2931 -0.2226 0.0018 0.1515 0.4089 -0.3299 0.0044 -0.0924 -0.0476 0.0406 -0.1356 0.1074 0.1233 -0.1635 0.1029 -0.1761 0.3121 -0.5278 0.0546 -0.0569 391. (0.00043) RY*( 6) C 20 s( 0.00%)p 1.00( 1.29%)d76.38( 98.71%) -0.0000 0.0003 0.0018 0.0019 0.0012 -0.0030 -0.0127 -0.0207 -0.0176 0.0031 0.0131 0.0241 0.0171 0.0099 0.0354 0.0728 0.0656 -0.1340 0.1090 -0.6828 -0.0734 -0.3695 -0.3591 0.3513 0.1373 -0.1853 0.2087 392. (0.00021) RY*( 7) C 20 s( 23.08%)p 0.48( 11.16%)d 2.85( 65.77%) -0.0000 0.0197 0.4541 -0.1491 0.0444 0.0190 0.0012 -0.1345 0.0731 -0.0040 0.1834 -0.2254 0.0178 0.0075 -0.0478 0.0211 0.0161 -0.6118 0.3085 0.0032 0.0129 0.0288 0.0355 0.0014 0.1176 0.3769 -0.1733 393. (0.00017) RY*( 8) C 20 s( 7.01%)p 5.85( 40.99%)d 7.42( 52.00%) 0.0000 -0.0129 0.1828 0.1680 -0.0910 0.0093 -0.0147 0.1740 0.0063 0.0197 0.1214 0.3351 0.4710 -0.0033 -0.0460 -0.0624 -0.1548 -0.1338 0.2285 0.1202 -0.1563 -0.3939 0.1453 -0.3758 -0.0284 -0.2924 0.0849 394. (0.00007) RY*( 9) C 20 s( 0.11%)p99.99( 86.96%)d99.99( 12.93%) 395. (0.00006) RY*(10) C 20 s( 18.53%)p 1.59( 29.54%)d 2.80( 51.93%) 396. (0.00005) RY*(11) C 20 s( 48.72%)p 0.38( 18.56%)d 0.67( 32.72%) 397. (0.00002) RY*(12) C 20 s( 20.66%)p 0.54( 11.18%)d 3.30( 68.16%) 398. (0.00003) RY*(13) C 20 s( 14.69%)p 2.26( 33.23%)d 3.55( 52.08%) 399. (0.00002) RY*(14) C 20 s( 0.76%)p83.39( 63.46%)d47.02( 35.78%) 400. (0.00002) RY*(15) C 20 s( 1.80%)p32.97( 59.46%)d21.48( 38.74%) 401. (0.00002) RY*(16) C 20 s( 4.34%)p18.12( 78.66%)d 3.91( 17.00%) 402. (0.00000) RY*(17) C 20 s( 2.62%)p 6.90( 18.11%)d30.22( 79.26%) 403. (0.00000) RY*(18) C 20 s( 1.43%)p 2.32( 3.33%)d66.42( 95.23%) 404. (0.00000) RY*(19) C 20 s( 0.69%)p99.99( 98.27%)d 1.49( 1.04%) 405. (0.00000) RY*(20) C 20 s( 86.19%)p 0.09( 7.34%)d 0.08( 6.47%) 406. (0.00000) RY*(21) C 20 s( 1.66%)p11.74( 19.53%)d47.36( 78.80%) 407. (0.00000) RY*(22) C 20 s( 1.05%)p 2.46( 2.58%)d91.84( 96.37%) 408. (0.00079) RY*( 1) H 21 s( 97.78%)p 0.02( 2.22%) -0.0013 0.9888 0.0013 0.1009 0.1093 -0.0075 409. (0.00020) RY*( 2) H 21 s( 0.52%)p99.99( 99.48%) 0.0003 -0.0018 0.0723 0.2682 -0.2953 -0.9141 410. (0.00015) RY*( 3) H 21 s( 83.61%)p 0.20( 16.39%) 0.0077 -0.0090 0.9143 -0.2545 0.2989 -0.0989 411. (0.00005) RY*( 4) H 21 s( 13.62%)p 6.34( 86.38%) 412. (0.00003) RY*( 5) H 21 s( 4.51%)p21.18( 95.49%) 413. (0.00045) RY*( 1) H 22 s( 97.92%)p 0.02( 2.08%) -0.0034 0.9894 -0.0161 -0.0577 -0.1301 0.0230 414. (0.00019) RY*( 2) H 22 s( 0.13%)p99.99( 99.87%) 0.0001 0.0043 0.0358 -0.2874 0.3153 0.9037 415. (0.00017) RY*( 3) H 22 s( 91.64%)p 0.09( 8.36%) 0.0049 0.0536 0.9558 0.0154 0.2607 -0.1242 416. (0.00004) RY*( 4) H 22 s( 0.33%)p99.99( 99.67%) 417. (0.00003) RY*( 5) H 22 s( 10.02%)p 8.98( 89.98%) 418. (0.00029) RY*( 1) H 23 s( 93.15%)p 0.07( 6.85%) 0.0055 0.9630 0.0636 0.2288 0.1237 0.0299 419. (0.00018) RY*( 2) H 23 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0011 0.0161 0.2856 -0.3090 -0.9070 420. (0.00017) RY*( 3) H 23 s( 95.56%)p 0.05( 4.44%) 0.0035 -0.1212 0.9700 0.1811 0.0997 0.0404 421. (0.00005) RY*( 4) H 23 s( 0.01%)p 1.00( 99.99%) 422. (0.00003) RY*( 5) H 23 s( 11.30%)p 7.85( 88.70%) 423. (0.00046) RY*( 1) H 24 s( 98.08%)p 0.02( 1.92%) -0.0033 0.9902 -0.0156 -0.1192 0.0452 -0.0545 424. (0.00020) RY*( 2) H 24 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 0.0068 -0.2837 0.3075 0.9082 425. (0.00017) RY*( 3) H 24 s( 91.42%)p 0.09( 8.58%) 0.0050 0.0543 0.9546 0.2089 -0.1698 0.1155 426. (0.00004) RY*( 4) H 24 s( 3.10%)p31.28( 96.90%) 427. (0.00004) RY*( 5) H 24 s( 7.44%)p12.44( 92.56%) 428. (0.00050) RY*( 1) H 25 s( 99.55%)p 0.00( 0.45%) -0.0004 0.9978 0.0055 0.0491 -0.0381 0.0245 429. (0.00018) RY*( 2) H 25 s( 0.00%)p 1.00(100.00%) 0.0000 0.0036 0.0029 -0.2901 0.3056 0.9069 430. (0.00014) RY*( 3) H 25 s( 80.84%)p 0.24( 19.16%) 0.0089 -0.0230 0.8987 -0.0220 -0.4172 0.1308 431. (0.00005) RY*( 4) H 25 s( 8.21%)p11.18( 91.79%) 432. (0.00004) RY*( 5) H 25 s( 11.44%)p 7.74( 88.56%) 433. (0.00084) RY*( 1) H 26 s( 98.34%)p 0.02( 1.66%) -0.0015 0.9917 -0.0025 0.0983 -0.0114 0.0822 434. (0.00012) RY*( 2) H 26 s( 64.25%)p 0.56( 35.75%) 0.0089 0.0305 0.8009 -0.3507 -0.4843 0.0091 435. (0.00012) RY*( 3) H 26 s( 0.20%)p99.99( 99.80%) -0.0007 0.0404 -0.0181 0.3178 -0.2746 -0.9065 436. (0.00004) RY*( 4) H 26 s( 18.53%)p 4.40( 81.47%) 437. (0.00002) RY*( 5) H 26 s( 18.73%)p 4.34( 81.27%) 438. (0.00253) RY*( 1) H 27 s( 99.16%)p 0.01( 0.84%) 0.0092 0.9957 -0.0024 0.0305 0.0752 -0.0426 439. (0.00049) RY*( 2) H 27 s( 2.25%)p43.45( 97.75%) -0.0007 -0.0268 0.1476 0.2517 -0.2633 -0.9192 440. (0.00036) RY*( 3) H 27 s( 92.33%)p 0.08( 7.67%) 0.0021 -0.0138 0.9608 -0.0321 0.2661 0.0697 441. (0.00022) RY*( 4) H 27 s( 0.22%)p99.99( 99.78%) -0.0009 0.0339 0.0324 -0.9608 -0.1766 -0.2083 442. (0.00004) RY*( 5) H 27 s( 6.08%)p15.45( 93.92%) 443. (0.00088) RY*( 1) H 28 s( 96.11%)p 0.04( 3.89%) -0.0020 0.9804 0.0002 -0.1829 0.0563 0.0475 444. (0.00010) RY*( 2) H 28 s( 70.83%)p 0.41( 29.17%) 0.0026 -0.0230 0.8413 0.0352 0.0594 0.5357 445. (0.00010) RY*( 3) H 28 s( 17.37%)p 4.76( 82.63%) 446. (0.00007) RY*( 4) H 28 s( 3.26%)p29.69( 96.74%) 447. (0.00004) RY*( 5) H 28 s( 12.48%)p 7.02( 87.52%) 448. (0.00081) RY*( 1) H 29 s( 95.38%)p 0.05( 4.62%) -0.0034 0.9766 -0.0070 -0.1493 0.0744 0.1354 449. (0.00012) RY*( 2) H 29 s( 69.91%)p 0.43( 30.09%) 0.0039 0.0799 0.8323 0.2381 0.2656 -0.4167 450. (0.00010) RY*( 3) H 29 s( 2.76%)p35.23( 97.24%) 0.0032 0.1547 0.0606 0.5426 -0.8210 -0.0624 451. (0.00004) RY*( 4) H 29 s( 9.87%)p 9.13( 90.13%) 452. (0.00005) RY*( 5) H 29 s( 22.11%)p 3.52( 77.89%) 453. (0.02355) BD*( 1) C 1 - C 2 ( 48.65%) 0.6975* C 1 s( 32.06%)p 2.12( 67.85%)d 0.00( 0.10%) -0.0002 -0.5660 -0.0124 0.0066 -0.0002 0.6182 -0.0056 -0.0076 -0.0026 -0.4435 -0.0137 0.0077 -0.0006 -0.3151 -0.0032 0.0027 -0.0021 0.0230 -0.0014 0.0146 -0.0007 -0.0125 0.0024 0.0004 -0.0019 0.0086 -0.0027 ( 51.35%) -0.7166* C 2 s( 29.40%)p 2.40( 70.55%)d 0.00( 0.05%) -0.0001 -0.5422 -0.0042 0.0016 0.0008 -0.6365 -0.0115 0.0060 0.0044 0.4498 -0.0021 -0.0027 -0.0010 0.3128 0.0004 -0.0031 -0.0010 0.0106 0.0102 0.0034 0.0093 0.0006 -0.0063 -0.0092 -0.0047 -0.0029 0.0076 454. (0.03670) BD*( 1) C 1 - N 13 ( 65.03%) 0.8064* C 1 s( 20.49%)p 3.87( 79.35%)d 0.01( 0.16%) 0.0001 0.4517 0.0283 0.0041 -0.0005 0.7664 -0.0382 -0.0076 -0.0021 0.4469 -0.0207 -0.0022 0.0023 0.0654 0.0142 -0.0043 -0.0009 0.0285 0.0076 0.0060 0.0004 0.0035 -0.0011 0.0160 0.0027 -0.0205 -0.0011 ( 34.97%) -0.5914* N 13 s( 34.15%)p 1.93( 65.79%)d 0.00( 0.06%) -0.0001 0.5844 -0.0024 -0.0008 0.0002 -0.6900 -0.0073 0.0098 0.0017 -0.4192 -0.0102 0.0033 -0.0016 -0.0763 0.0073 -0.0030 0.0009 0.0164 0.0016 0.0022 -0.0009 -0.0046 0.0028 0.0041 0.0009 -0.0164 0.0027 455. (0.01315) BD*( 1) C 1 - H 28 ( 38.92%) 0.6239* C 1 s( 24.07%)p 3.15( 75.83%)d 0.00( 0.10%) -0.0001 0.4904 -0.0127 0.0007 -0.0000 0.1181 0.0139 -0.0016 -0.0018 -0.7560 0.0007 -0.0057 -0.0015 0.4150 0.0207 0.0009 0.0003 -0.0145 0.0040 0.0058 -0.0009 -0.0213 -0.0017 -0.0154 -0.0048 0.0028 -0.0023 ( 61.08%) -0.7815* H 28 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0002 0.0027 0.0194 -0.0074 456. (0.01417) BD*( 1) C 1 - H 29 ( 38.59%) 0.6212* C 1 s( 23.47%)p 3.26( 76.43%)d 0.00( 0.09%) -0.0002 0.4843 -0.0137 0.0039 0.0003 -0.1120 -0.0033 0.0020 0.0018 -0.1699 0.0158 -0.0034 -0.0010 -0.8499 -0.0157 -0.0066 -0.0018 -0.0026 0.0020 0.0053 0.0018 0.0022 0.0039 -0.0030 -0.0004 0.0293 0.0012 ( 61.41%) -0.7837* H 29 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0004 0.0053 0.0064 0.0175 457. (0.02393) BD*( 1) C 2 - C 3 ( 48.77%) 0.6983* C 2 s( 35.35%)p 1.83( 64.58%)d 0.00( 0.07%) 0.0000 -0.5946 0.0027 -0.0003 -0.0004 0.4819 0.0011 -0.0011 -0.0002 -0.3901 -0.0023 0.0021 -0.0002 0.5109 -0.0184 -0.0037 -0.0002 0.0151 0.0076 -0.0024 -0.0138 0.0059 0.0103 -0.0031 -0.0012 -0.0044 -0.0006 ( 51.23%) -0.7158* C 3 s( 35.55%)p 1.81( 64.34%)d 0.00( 0.11%) -0.0001 -0.5962 0.0063 -0.0028 -0.0012 -0.5198 0.0215 0.0070 0.0009 0.3875 -0.0178 -0.0053 -0.0010 -0.4710 -0.0155 0.0095 -0.0032 0.0209 0.0002 -0.0141 -0.0081 0.0123 0.0053 -0.0066 0.0006 -0.0128 0.0056 458. (0.37997) BD*( 2) C 2 - C 3 ( 46.97%) 0.6854* C 2 s( 0.03%)p99.99( 99.96%)d 0.67( 0.02%) -0.0001 0.0127 -0.0097 0.0004 -0.0003 -0.5953 -0.0083 -0.0044 -0.0011 -0.8023 -0.0086 -0.0093 -0.0053 -0.0360 0.0035 0.0008 0.0006 -0.0010 0.0031 0.0024 0.0031 0.0019 0.0032 0.0045 0.0096 0.0043 0.0004 ( 53.03%) -0.7282* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0048 -0.0045 0.0024 0.0004 -0.5884 -0.0085 -0.0061 -0.0023 -0.8078 -0.0061 -0.0133 -0.0028 -0.0217 0.0008 -0.0011 -0.0001 -0.0060 0.0015 -0.0088 -0.0027 -0.0121 -0.0039 -0.0090 -0.0016 0.0016 -0.0016 459. (0.02500) BD*( 1) C 2 - C 7 ( 48.83%) 0.6988* C 2 s( 35.14%)p 1.84( 64.79%)d 0.00( 0.07%) -0.0000 -0.5928 0.0031 -0.0008 -0.0004 0.0858 0.0089 0.0003 0.0002 -0.0373 -0.0101 0.0004 -0.0002 -0.7992 0.0107 0.0053 -0.0001 0.0112 -0.0025 0.0023 0.0039 -0.0033 -0.0018 -0.0048 0.0008 -0.0132 -0.0181 ( 51.17%) -0.7153* C 7 s( 35.51%)p 1.81( 64.37%)d 0.00( 0.11%) -0.0001 -0.5959 0.0062 -0.0023 -0.0011 -0.1381 0.0223 0.0006 0.0019 0.0541 -0.0190 0.0007 -0.0019 0.7878 -0.0068 -0.0129 0.0014 0.0122 -0.0072 0.0026 0.0039 0.0020 -0.0031 -0.0047 0.0026 -0.0289 -0.0062 460. (0.01508) BD*( 1) C 3 - C 4 ( 49.39%) 0.7028* C 3 s( 35.92%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 -0.5991 0.0168 0.0018 0.0001 0.6081 -0.0231 -0.0051 0.0002 -0.4393 0.0189 0.0045 -0.0000 -0.2740 -0.0309 0.0081 -0.0015 0.0239 0.0008 0.0132 0.0048 -0.0088 -0.0037 -0.0078 -0.0005 -0.0063 0.0096 ( 50.61%) -0.7114* C 4 s( 35.41%)p 1.82( 64.47%)d 0.00( 0.12%) -0.0001 -0.5949 0.0138 0.0008 -0.0000 -0.5986 0.0004 -0.0100 -0.0012 0.4241 0.0010 0.0072 0.0008 0.3229 -0.0459 0.0009 -0.0014 0.0300 -0.0013 0.0079 0.0063 -0.0044 -0.0053 -0.0101 0.0004 0.0016 0.0079 461. (0.01415) BD*( 1) C 3 - H 12 ( 39.35%) 0.6273* C 3 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.04%) -0.0004 0.5325 0.0187 -0.0009 -0.0011 0.1087 0.0144 -0.0010 0.0000 -0.0537 -0.0067 0.0009 0.0001 -0.8370 -0.0101 -0.0013 0.0026 -0.0022 0.0032 -0.0052 -0.0020 0.0026 0.0014 0.0020 -0.0018 0.0160 0.0112 ( 60.65%) -0.7788* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0008 -0.0016 0.0015 0.0208 462. (0.01549) BD*( 1) C 4 - C 5 ( 49.84%) 0.7060* C 4 s( 35.69%)p 1.80( 64.20%)d 0.00( 0.11%) -0.0001 -0.5973 0.0119 -0.0001 -0.0001 0.1237 -0.0354 -0.0023 -0.0012 -0.0635 0.0252 0.0020 0.0009 -0.7877 0.0117 -0.0119 -0.0004 0.0119 -0.0080 0.0004 0.0037 0.0020 -0.0025 -0.0038 0.0025 -0.0286 -0.0058 ( 50.16%) -0.7083* C 5 s( 35.57%)p 1.81( 64.31%)d 0.00( 0.11%) -0.0000 -0.5963 0.0115 0.0000 -0.0003 -0.0898 -0.0302 0.0050 -0.0013 0.0258 0.0229 -0.0031 0.0009 0.7952 -0.0231 -0.0107 0.0002 0.0130 -0.0088 0.0094 0.0009 -0.0041 -0.0006 -0.0045 0.0028 -0.0266 -0.0061 463. (0.29586) BD*( 2) C 4 - C 5 ( 49.43%) 0.7031* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0014 -0.0027 -0.0005 -0.0002 -0.5888 -0.0093 0.0090 -0.0016 -0.8072 -0.0126 0.0110 -0.0023 -0.0286 -0.0005 0.0007 -0.0000 -0.0042 0.0012 -0.0094 -0.0025 -0.0123 -0.0040 -0.0111 0.0012 -0.0001 -0.0008 ( 50.57%) -0.7111* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0017 -0.0022 -0.0005 -0.0003 -0.5883 -0.0087 -0.0090 -0.0018 -0.8071 -0.0119 -0.0115 -0.0023 -0.0388 -0.0001 0.0001 -0.0004 -0.0060 0.0006 0.0069 0.0027 0.0106 0.0036 -0.0143 0.0003 0.0012 -0.0000 464. (0.01319) BD*( 1) C 4 - H 11 ( 38.84%) 0.6232* C 4 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) -0.0004 0.5360 0.0209 0.0005 -0.0001 -0.5266 -0.0095 0.0020 0.0011 0.4034 0.0082 -0.0018 -0.0007 -0.5210 -0.0127 0.0019 0.0009 -0.0076 -0.0044 0.0134 0.0074 -0.0101 -0.0054 0.0019 0.0012 0.0007 -0.0000 ( 61.16%) -0.7821* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 0.0130 -0.0097 0.0127 465. (0.01559) BD*( 1) C 5 - C 6 ( 50.19%) 0.7084* C 5 s( 35.47%)p 1.82( 64.42%)d 0.00( 0.11%) 0.0000 0.5955 -0.0115 -0.0000 0.0003 0.4857 0.0102 -0.0094 0.0010 -0.3774 -0.0053 0.0069 -0.0006 0.5135 -0.0430 -0.0038 -0.0011 -0.0256 0.0037 0.0126 0.0082 -0.0108 -0.0056 0.0074 -0.0016 0.0046 -0.0031 ( 49.81%) -0.7058* C 6 s( 35.64%)p 1.80( 64.25%)d 0.00( 0.11%) 0.0001 0.5969 -0.0117 -0.0001 0.0000 -0.5063 0.0322 -0.0045 0.0008 0.4004 -0.0224 0.0041 -0.0005 -0.4729 -0.0218 -0.0108 -0.0013 -0.0202 0.0015 0.0136 0.0079 -0.0124 -0.0051 0.0055 -0.0009 0.0140 -0.0057 466. (0.01323) BD*( 1) C 5 - H 10 ( 38.83%) 0.6232* C 5 s( 28.83%)p 2.47( 71.12%)d 0.00( 0.05%) -0.0004 0.5366 0.0189 0.0000 -0.0006 -0.6387 -0.0129 -0.0023 0.0012 0.4515 0.0096 0.0018 -0.0008 0.3149 0.0067 0.0012 -0.0006 -0.0118 -0.0063 -0.0098 -0.0052 0.0071 0.0038 0.0043 0.0023 -0.0074 -0.0038 ( 61.17%) -0.7821* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0010 0.0157 -0.0110 -0.0077 467. (0.01499) BD*( 1) C 6 - C 7 ( 50.63%) 0.7116* C 6 s( 35.49%)p 1.81( 64.40%)d 0.00( 0.12%) 0.0001 0.5955 -0.0140 -0.0005 0.0001 0.6137 -0.0244 0.0078 0.0004 -0.4357 0.0203 -0.0053 0.0000 -0.2742 -0.0330 -0.0079 -0.0022 -0.0261 0.0000 -0.0142 -0.0043 0.0085 0.0042 0.0092 -0.0000 0.0048 -0.0099 ( 49.37%) -0.7026* C 7 s( 36.08%)p 1.77( 63.82%)d 0.00( 0.11%) -0.0000 0.6004 -0.0168 -0.0012 0.0000 -0.5937 0.0002 0.0078 -0.0009 0.4251 0.0010 -0.0066 0.0007 0.3211 -0.0425 0.0007 -0.0007 -0.0284 0.0007 -0.0056 -0.0067 0.0028 0.0056 0.0084 0.0006 -0.0016 -0.0075 468. (0.30626) BD*( 2) C 6 - C 7 ( 50.77%) 0.7126* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0006 0.0026 -0.0003 0.0001 0.5921 0.0079 -0.0096 0.0014 0.8041 0.0094 -0.0120 0.0018 0.0460 0.0003 -0.0004 0.0000 0.0044 0.0009 -0.0090 -0.0013 -0.0123 -0.0026 0.0074 0.0053 -0.0017 0.0002 ( 49.23%) -0.7016* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0025 0.0042 0.0005 0.0002 0.5964 0.0104 0.0071 0.0016 0.8007 0.0124 0.0158 0.0021 0.0476 0.0005 0.0016 0.0002 -0.0018 -0.0031 -0.0048 0.0020 -0.0047 0.0025 -0.0125 -0.0070 -0.0017 0.0008 469. (0.01324) BD*( 1) C 6 - H 9 ( 38.88%) 0.6236* C 6 s( 28.75%)p 2.48( 71.21%)d 0.00( 0.04%) 0.0004 -0.5358 -0.0209 -0.0004 0.0001 0.1178 0.0000 -0.0003 -0.0003 -0.0393 0.0003 0.0004 0.0001 -0.8345 -0.0178 0.0031 0.0015 -0.0019 -0.0012 0.0041 0.0026 -0.0015 -0.0009 0.0004 0.0002 -0.0179 -0.0098 ( 61.12%) -0.7818* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 -0.0029 0.0008 0.0204 470. (0.01429) BD*( 1) C 7 - H 8 ( 39.58%) 0.6291* C 7 s( 28.27%)p 2.54( 71.69%)d 0.00( 0.04%) 0.0004 -0.5314 -0.0186 0.0011 0.0011 -0.5205 -0.0162 0.0004 0.0015 0.4171 0.0093 0.0007 -0.0012 -0.5211 0.0032 -0.0022 0.0017 0.0109 0.0033 -0.0094 -0.0094 0.0081 0.0069 -0.0036 0.0002 -0.0007 0.0004 ( 60.42%) -0.7773* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0008 0.0119 -0.0103 0.0137 471. (0.01429) BD*( 1) N 13 - C 14 ( 38.05%) 0.6169* N 13 s( 40.00%)p 1.50( 59.83%)d 0.00( 0.16%) -0.0000 -0.6323 -0.0165 -0.0018 -0.0002 -0.6582 0.0100 0.0030 -0.0016 0.2587 0.0000 -0.0009 0.0026 -0.3131 0.0046 0.0007 -0.0015 0.0173 0.0024 -0.0249 -0.0004 0.0110 -0.0001 -0.0203 -0.0009 0.0135 -0.0011 ( 61.95%) -0.7871* C 14 s( 31.69%)p 2.15( 68.20%)d 0.00( 0.11%) -0.0001 -0.5609 0.0473 -0.0017 -0.0004 0.6982 -0.0489 -0.0064 0.0002 -0.3032 0.0109 0.0012 -0.0018 0.3156 -0.0202 -0.0020 0.0009 0.0142 -0.0089 -0.0180 0.0063 0.0098 -0.0014 -0.0137 0.0070 0.0117 -0.0003 472. (0.25354) BD*( 2) N 13 - C 14 ( 29.03%) 0.5388* N 13 s( 0.01%)p99.99( 99.94%)d 5.10( 0.05%) -0.0001 0.0094 0.0032 0.0022 0.0000 0.2974 0.0040 0.0025 -0.0003 -0.3120 -0.0002 -0.0041 -0.0005 -0.9018 0.0006 -0.0143 -0.0007 -0.0090 -0.0006 -0.0151 -0.0013 0.0015 0.0008 0.0033 0.0007 -0.0140 -0.0010 ( 70.97%) -0.8424* C 14 s( 0.01%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 0.0062 -0.0029 0.0023 -0.0002 0.2810 -0.0001 0.0009 0.0018 -0.3095 -0.0003 -0.0042 -0.0026 -0.9075 0.0019 -0.0138 -0.0049 0.0126 -0.0028 0.0236 -0.0035 -0.0061 0.0037 -0.0050 -0.0000 0.0231 -0.0031 473. (0.02446) BD*( 1) N 13 - H 27 ( 28.54%) 0.5342* N 13 s( 25.72%)p 2.88( 74.15%)d 0.00( 0.13%) 0.0002 -0.5070 0.0133 0.0009 0.0006 0.0315 -0.0074 -0.0002 0.0003 -0.8116 0.0021 0.0072 0.0021 0.2859 -0.0028 -0.0015 -0.0007 -0.0062 0.0023 -0.0022 0.0021 0.0172 -0.0001 0.0236 0.0034 0.0180 -0.0034 ( 71.46%) -0.8453* H 27 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0076 -0.0027 -0.0012 0.0193 -0.0057 474. (0.02282) BD*( 1) C 14 - C 15 ( 49.96%) 0.7068* C 14 s( 39.09%)p 1.56( 60.85%)d 0.00( 0.06%) 0.0000 -0.6252 0.0019 0.0039 0.0002 -0.6550 -0.0104 0.0109 0.0028 -0.4180 -0.0155 0.0060 -0.0013 -0.0645 0.0022 0.0027 0.0009 -0.0182 0.0033 -0.0023 -0.0014 0.0031 0.0054 -0.0011 0.0050 0.0142 0.0028 ( 50.04%) -0.7074* C 15 s( 30.82%)p 2.24( 69.10%)d 0.00( 0.08%) -0.0001 -0.5552 0.0035 0.0005 -0.0000 0.7289 0.0014 -0.0042 -0.0027 0.3873 -0.0029 -0.0029 -0.0014 0.0984 0.0015 -0.0001 -0.0003 -0.0096 -0.0140 -0.0079 -0.0010 0.0047 -0.0043 -0.0064 -0.0090 0.0144 0.0061 475. (0.01562) BD*( 1) C 14 - H 26 ( 39.10%) 0.6253* C 14 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.06%) -0.0003 0.5406 0.0287 0.0025 -0.0002 -0.0334 -0.0055 -0.0000 -0.0003 -0.7966 -0.0200 -0.0013 0.0019 0.2649 0.0056 0.0005 -0.0006 0.0042 0.0016 -0.0023 0.0010 -0.0115 0.0010 -0.0196 0.0033 -0.0082 -0.0013 ( 60.90%) -0.7804* H 26 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0004 -0.0011 0.0198 -0.0071 476. (0.02199) BD*( 1) C 15 - C 16 ( 47.85%) 0.6917* C 15 s( 34.20%)p 1.92( 65.74%)d 0.00( 0.06%) 0.0000 -0.5848 -0.0005 0.0008 0.0001 -0.6167 -0.0074 0.0035 0.0008 0.4068 -0.0112 -0.0028 -0.0005 -0.3338 0.0014 0.0020 0.0004 0.0031 0.0132 -0.0092 -0.0080 0.0107 0.0048 0.0014 -0.0046 0.0120 0.0014 ( 52.15%) -0.7222* C 16 s( 34.57%)p 1.89( 65.32%)d 0.00( 0.11%) -0.0001 -0.5879 0.0034 -0.0012 -0.0019 0.6316 -0.0216 -0.0102 -0.0009 -0.3823 -0.0153 0.0082 -0.0023 0.3274 -0.0016 -0.0060 0.0005 0.0128 0.0092 -0.0172 -0.0024 0.0163 -0.0009 -0.0023 -0.0044 0.0159 -0.0041 477. (0.41361) BD*( 2) C 15 - C 16 ( 43.35%) 0.6584* C 15 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0002 0.0001 -0.0001 0.2867 0.0013 0.0034 0.0018 -0.3092 -0.0011 -0.0033 -0.0018 -0.9066 -0.0034 -0.0102 -0.0056 -0.0022 -0.0029 0.0001 -0.0036 0.0059 0.0031 -0.0022 0.0000 -0.0045 -0.0047 ( 56.65%) -0.7526* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 -0.0002 0.0000 -0.0000 0.2841 0.0016 0.0051 0.0012 -0.3079 -0.0021 -0.0059 -0.0013 -0.9075 -0.0057 -0.0170 -0.0038 0.0076 0.0012 0.0085 -0.0006 -0.0096 -0.0035 0.0009 0.0013 0.0130 0.0023 478. (0.02646) BD*( 1) C 15 - C 20 ( 48.11%) 0.6936* C 15 s( 34.87%)p 1.87( 65.08%)d 0.00( 0.06%) -0.0000 -0.5905 -0.0009 -0.0010 -0.0000 -0.0744 -0.0107 0.0007 0.0010 -0.7671 0.0021 0.0056 0.0015 0.2381 -0.0040 -0.0016 -0.0002 -0.0012 -0.0016 -0.0070 0.0028 0.0095 0.0071 0.0027 0.0146 0.0120 0.0035 ( 51.89%) -0.7203* C 20 s( 34.55%)p 1.89( 65.34%)d 0.00( 0.11%) -0.0001 -0.5878 0.0032 -0.0016 -0.0019 0.1324 -0.0248 -0.0005 -0.0021 0.7664 -0.0050 -0.0127 0.0007 -0.2183 -0.0060 0.0043 -0.0009 -0.0028 -0.0023 -0.0064 0.0056 0.0183 0.0003 0.0166 0.0091 0.0182 -0.0026 479. (0.01390) BD*( 1) C 16 - C 17 ( 49.47%) 0.7033* C 16 s( 36.40%)p 1.74( 63.50%)d 0.00( 0.10%) -0.0000 -0.6030 0.0179 0.0007 0.0001 -0.7114 0.0277 0.0077 -0.0003 -0.3397 -0.0270 0.0082 -0.0014 -0.1076 0.0178 -0.0003 0.0004 -0.0187 -0.0058 -0.0072 0.0015 0.0058 -0.0062 -0.0046 -0.0072 0.0200 -0.0017 ( 50.53%) -0.7109* C 17 s( 35.28%)p 1.83( 64.60%)d 0.00( 0.12%) -0.0001 -0.5938 0.0140 -0.0004 -0.0002 0.6995 0.0007 -0.0114 0.0007 0.3828 -0.0427 -0.0022 -0.0013 0.0892 0.0148 -0.0029 0.0007 -0.0145 -0.0072 -0.0132 0.0032 0.0048 -0.0061 -0.0152 -0.0046 0.0213 -0.0022 480. (0.01286) BD*( 1) C 16 - H 25 ( 38.92%) 0.6238* C 16 s( 28.90%)p 2.46( 71.06%)d 0.00( 0.04%) -0.0004 0.5373 0.0172 -0.0005 -0.0015 -0.1088 -0.0144 0.0013 0.0000 -0.8011 -0.0109 -0.0021 0.0029 0.2379 -0.0007 0.0013 -0.0009 0.0063 0.0013 -0.0009 -0.0021 -0.0078 -0.0043 -0.0125 -0.0096 -0.0080 -0.0020 ( 61.08%) -0.7816* H 25 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0006 0.0018 0.0204 -0.0064 481. (0.01515) BD*( 1) C 17 - C 18 ( 49.79%) 0.7056* C 17 s( 35.34%)p 1.83( 64.55%)d 0.00( 0.11%) -0.0001 -0.5943 0.0122 0.0003 0.0002 -0.1161 0.0413 -0.0025 0.0011 -0.7618 0.0145 0.0108 0.0009 0.2228 0.0080 -0.0045 0.0001 -0.0003 -0.0022 -0.0069 0.0056 0.0189 -0.0000 0.0168 0.0086 0.0177 -0.0029 ( 50.21%) -0.7086* C 18 s( 35.66%)p 1.80( 64.23%)d 0.00( 0.11%) -0.0000 -0.5970 0.0114 0.0003 -0.0002 0.0723 0.0369 -0.0049 0.0014 0.7612 -0.0161 -0.0106 -0.0002 -0.2359 0.0170 0.0021 0.0005 -0.0110 0.0009 -0.0038 0.0048 0.0155 0.0009 0.0158 0.0091 0.0193 -0.0035 482. (0.27010) BD*( 2) C 17 - C 18 ( 47.05%) 0.6859* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 -0.0001 0.0001 -0.0000 0.2844 0.0038 0.0035 0.0012 -0.3086 -0.0041 -0.0039 -0.0013 -0.9072 -0.0121 -0.0113 -0.0038 0.0086 0.0002 0.0111 -0.0021 -0.0096 -0.0027 -0.0001 0.0016 0.0148 0.0006 ( 52.95%) -0.7277* C 18 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.2843 0.0033 0.0039 0.0010 -0.3083 -0.0036 -0.0042 -0.0012 -0.9073 -0.0105 -0.0124 -0.0033 0.0008 -0.0017 0.0157 -0.0014 0.0144 0.0029 -0.0098 -0.0006 -0.0000 -0.0031 483. (0.01329) BD*( 1) C 17 - H 24 ( 38.27%) 0.6187* C 17 s( 29.27%)p 2.41( 70.69%)d 0.00( 0.04%) 0.0004 -0.5406 -0.0211 0.0002 0.0000 -0.6428 -0.0131 -0.0032 0.0011 0.4184 0.0108 0.0021 -0.0009 -0.3438 -0.0078 -0.0017 0.0006 0.0134 0.0071 -0.0095 -0.0048 0.0061 0.0029 -0.0051 -0.0029 0.0032 0.0014 ( 61.73%) -0.7857* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0010 0.0156 -0.0104 0.0084 484. (0.01531) BD*( 1) C 18 - C 19 ( 50.27%) 0.7090* C 18 s( 35.31%)p 1.83( 64.58%)d 0.00( 0.11%) 0.0000 0.5941 -0.0112 0.0000 0.0002 -0.5982 -0.0115 0.0107 -0.0003 0.4205 -0.0409 -0.0026 -0.0017 -0.3303 0.0103 0.0042 0.0005 -0.0105 -0.0095 0.0188 0.0012 -0.0125 0.0003 0.0108 0.0016 -0.0160 0.0047 ( 49.73%) -0.7052* C 19 s( 35.19%)p 1.84( 64.70%)d 0.00( 0.11%) 0.0001 0.5931 -0.0114 -0.0008 -0.0002 0.6241 -0.0360 -0.0063 -0.0015 -0.3857 -0.0254 0.0089 -0.0006 0.3265 -0.0027 -0.0050 -0.0003 -0.0137 -0.0082 0.0166 0.0019 -0.0168 0.0014 0.0006 0.0044 -0.0154 0.0043 485. (0.01245) BD*( 1) C 18 - H 23 ( 38.48%) 0.6203* C 18 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0004 -0.5374 -0.0185 -0.0002 0.0004 -0.7440 -0.0164 -0.0039 0.0007 -0.3820 -0.0088 -0.0020 0.0003 -0.1033 -0.0022 -0.0006 0.0001 -0.0141 -0.0070 -0.0026 -0.0013 -0.0035 -0.0017 -0.0104 -0.0052 0.0078 0.0039 ( 61.52%) -0.7844* H 23 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0009 0.0183 0.0093 0.0026 486. (0.01412) BD*( 1) C 19 - C 20 ( 50.72%) 0.7122* C 19 s( 35.55%)p 1.81( 64.33%)d 0.00( 0.12%) 0.0001 0.5961 -0.0146 0.0004 0.0002 -0.7175 0.0304 0.0087 -0.0001 -0.3377 -0.0277 0.0080 -0.0018 -0.1103 0.0189 -0.0000 0.0005 0.0207 0.0054 0.0088 -0.0018 -0.0055 0.0064 0.0074 0.0071 -0.0221 0.0024 ( 49.28%) -0.7020* C 20 s( 36.72%)p 1.72( 63.18%)d 0.00( 0.10%) 0.0000 0.6057 -0.0179 -0.0005 -0.0001 0.6955 0.0011 -0.0101 0.0017 0.3712 -0.0382 -0.0019 -0.0006 0.0929 0.0134 -0.0026 0.0008 0.0104 0.0080 0.0128 -0.0027 -0.0052 0.0061 0.0136 0.0052 -0.0188 0.0014 487. (0.24855) BD*( 2) C 19 - C 20 ( 49.73%) 0.7052* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0000 -0.0001 -0.0000 0.2845 0.0030 0.0041 0.0010 -0.3077 -0.0033 -0.0044 -0.0010 -0.9075 -0.0099 -0.0131 -0.0030 -0.0025 0.0009 0.0086 0.0040 0.0151 0.0019 -0.0079 -0.0019 -0.0053 0.0013 ( 50.27%) -0.7090* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0004 0.0002 0.0002 0.0000 0.2848 0.0035 0.0057 0.0008 -0.3073 -0.0038 -0.0061 -0.0010 -0.9075 -0.0115 -0.0183 -0.0028 -0.0056 -0.0008 -0.0120 -0.0052 0.0012 -0.0036 0.0033 0.0028 -0.0092 -0.0009 488. (0.01311) BD*( 1) C 19 - H 22 ( 38.36%) 0.6194* C 19 s( 29.14%)p 2.43( 70.82%)d 0.00( 0.04%) 0.0004 -0.5394 -0.0210 -0.0002 0.0000 -0.1070 -0.0004 -0.0004 0.0000 -0.7999 -0.0180 -0.0038 0.0014 0.2376 0.0060 0.0012 -0.0005 -0.0026 -0.0021 0.0019 0.0014 0.0084 0.0039 0.0153 0.0079 0.0056 0.0028 ( 61.64%) -0.7851* H 22 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0010 0.0022 0.0196 -0.0060 489. (0.01406) BD*( 1) C 20 - H 21 ( 39.61%) 0.6293* C 20 s( 28.58%)p 2.50( 71.37%)d 0.00( 0.05%) -0.0003 0.5344 0.0169 -0.0011 -0.0016 -0.6448 -0.0168 0.0028 0.0014 0.4224 -0.0058 0.0038 -0.0022 -0.3451 -0.0036 -0.0003 0.0011 -0.0095 -0.0093 0.0114 0.0039 -0.0055 -0.0032 0.0091 0.0008 -0.0066 0.0003 ( 60.39%) -0.7771* H 21 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0005 0.0139 -0.0125 0.0085 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 68.0 145.1 67.1 143.2 2.0 -- -- -- 2. BD ( 1) C 1 - N 13 85.6 30.5 -- -- -- 95.0 211.9 1.6 3. BD ( 1) C 1 - H 28 61.5 278.6 60.5 279.6 1.3 -- -- -- 4. BD ( 1) C 1 - H 29 166.1 233.4 167.5 234.9 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 127.8 142.2 128.2 141.0 1.0 51.8 323.5 1.1 6. BD ( 2) C 2 - C 3 127.8 142.2 91.7 233.6 90.0 91.2 233.9 89.4 7. BD ( 1) C 2 - C 7 8.6 157.9 7.7 153.6 1.0 -- -- -- 8. BD ( 1) C 3 - C 4 68.1 144.5 -- -- -- 110.3 324.6 1.6 9. BD ( 1) C 3 - H 12 172.2 330.9 170.9 334.0 1.4 -- -- -- 10. BD ( 1) C 4 - C 5 8.3 157.4 6.7 157.3 1.6 170.7 338.2 1.1 11. BD ( 2) C 4 - C 5 8.3 157.4 88.4 53.9 90.3 87.8 53.9 90.2 13. BD ( 1) C 5 - C 6 51.9 321.9 52.9 322.3 1.0 129.7 141.4 1.6 15. BD ( 1) C 6 - C 7 111.9 324.5 113.5 324.9 1.6 -- -- -- 16. BD ( 2) C 6 - C 7 111.9 324.5 87.4 53.6 90.2 87.2 53.5 89.9 18. BD ( 1) C 7 - H 8 51.5 321.0 52.8 321.5 1.3 -- -- -- 19. BD ( 1) N 13 - C 14 66.8 338.0 -- -- -- 112.6 155.5 2.3 20. BD ( 2) N 13 - C 14 66.8 338.0 154.4 313.8 89.6 155.3 311.9 89.3 22. BD ( 1) C 14 - C 15 84.1 30.1 85.7 33.3 3.6 96.9 207.7 2.6 23. BD ( 1) C 14 - H 26 71.4 268.3 71.7 267.2 1.1 -- -- -- 25. BD ( 2) C 15 - C 16 65.8 327.1 24.9 132.9 90.1 24.8 132.6 90.1 26. BD ( 1) C 15 - C 20 106.5 82.5 106.9 83.7 1.2 -- -- -- 27. BD ( 1) C 16 - C 17 82.9 27.0 83.3 28.0 1.1 97.6 206.0 1.1 28. BD ( 1) C 16 - H 25 73.4 262.7 73.9 261.5 1.3 -- -- -- 29. BD ( 1) C 17 - C 18 106.7 83.1 -- -- -- 73.7 261.8 1.4 30. BD ( 2) C 17 - C 18 106.7 83.1 155.2 312.7 90.0 24.8 132.7 90.0 32. BD ( 1) C 18 - C 19 114.2 146.4 114.0 147.9 1.4 65.7 325.2 1.1 34. BD ( 1) C 19 - C 20 97.3 206.7 96.8 207.9 1.3 82.2 25.7 1.2 35. BD ( 2) C 19 - C 20 97.3 206.7 155.2 312.8 90.0 155.2 312.8 90.0 37. BD ( 1) C 20 - H 21 114.2 145.1 114.1 147.5 2.2 -- -- -- 458. BD*( 2) C 2 - C 3 127.8 142.2 91.7 233.6 90.0 91.2 233.9 89.4 463. BD*( 2) C 4 - C 5 8.3 157.4 88.4 53.9 90.3 87.8 53.9 90.2 468. BD*( 2) C 6 - C 7 111.9 324.5 87.4 53.6 90.2 87.2 53.5 89.9 472. BD*( 2) N 13 - C 14 66.8 338.0 154.4 313.8 89.6 155.3 311.9 89.3 477. BD*( 2) C 15 - C 16 65.8 327.1 24.9 132.9 90.1 24.8 132.6 90.1 482. BD*( 2) C 17 - C 18 106.7 83.1 155.2 312.7 90.0 24.8 132.7 90.0 487. BD*( 2) C 19 - C 20 97.3 206.7 155.2 312.8 90.0 155.2 312.8 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 97. RY*( 1) C 3 1.76 1.98 0.053 1. BD ( 1) C 1 - C 2 /185. RY*( 1) C 7 1.68 1.96 0.052 1. BD ( 1) C 1 - C 2 /232. RY*( 1) N 13 0.91 1.73 0.036 1. BD ( 1) C 1 - C 2 /455. BD*( 1) C 1 - H 28 0.72 1.01 0.024 1. BD ( 1) C 1 - C 2 /456. BD*( 1) C 1 - H 29 0.65 1.02 0.023 1. BD ( 1) C 1 - C 2 /457. BD*( 1) C 2 - C 3 1.77 1.23 0.042 1. BD ( 1) C 1 - C 2 /459. BD*( 1) C 2 - C 7 1.69 1.23 0.041 1. BD ( 1) C 1 - C 2 /460. BD*( 1) C 3 - C 4 2.17 1.24 0.046 1. BD ( 1) C 1 - C 2 /467. BD*( 1) C 6 - C 7 2.16 1.24 0.046 1. BD ( 1) C 1 - C 2 /471. BD*( 1) N 13 - C 14 2.09 1.16 0.044 1. BD ( 1) C 1 - C 2 /472. BD*( 2) N 13 - C 14 1.18 0.58 0.025 2. BD ( 1) C 1 - N 13 / 77. RY*( 3) C 2 0.87 1.59 0.033 2. BD ( 1) C 1 - N 13 /254. RY*( 1) C 14 1.93 1.93 0.055 2. BD ( 1) C 1 - N 13 /457. BD*( 1) C 2 - C 3 0.57 1.36 0.025 2. BD ( 1) C 1 - N 13 /458. BD*( 2) C 2 - C 3 1.38 0.82 0.033 2. BD ( 1) C 1 - N 13 /471. BD*( 1) N 13 - C 14 1.58 1.29 0.040 2. BD ( 1) C 1 - N 13 /474. BD*( 1) C 14 - C 15 3.04 1.23 0.055 2. BD ( 1) C 1 - N 13 /475. BD*( 1) C 14 - H 26 0.64 1.13 0.024 3. BD ( 1) C 1 - H 28 / 76. RY*( 2) C 2 0.54 1.78 0.028 3. BD ( 1) C 1 - H 28 /453. BD*( 1) C 1 - C 2 0.63 0.94 0.022 3. BD ( 1) C 1 - H 28 /457. BD*( 1) C 2 - C 3 2.63 1.12 0.049 3. BD ( 1) C 1 - H 28 /458. BD*( 2) C 2 - C 3 1.42 0.58 0.028 3. BD ( 1) C 1 - H 28 /473. BD*( 1) N 13 - H 27 3.27 0.88 0.048 4. BD ( 1) C 1 - H 29 / 76. RY*( 2) C 2 0.68 1.77 0.031 4. BD ( 1) C 1 - H 29 /459. BD*( 1) C 2 - C 7 3.83 1.11 0.058 4. BD ( 1) C 1 - H 29 /471. BD*( 1) N 13 - C 14 1.57 1.04 0.036 4. BD ( 1) C 1 - H 29 /472. BD*( 2) N 13 - C 14 2.62 0.46 0.033 5. BD ( 1) C 2 - C 3 / 53. RY*( 1) C 1 1.03 1.63 0.037 5. BD ( 1) C 2 - C 3 /119. RY*( 1) C 4 1.68 1.97 0.052 5. BD ( 1) C 2 - C 3 /120. RY*( 2) C 4 1.33 2.03 0.047 5. BD ( 1) C 2 - C 3 /185. RY*( 1) C 7 1.22 2.00 0.044 5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 1 - C 2 1.60 1.09 0.037 5. BD ( 1) C 2 - C 3 /455. BD*( 1) C 1 - H 28 0.64 1.05 0.023 5. BD ( 1) C 2 - C 3 /459. BD*( 1) C 2 - C 7 4.06 1.27 0.064 5. BD ( 1) C 2 - C 3 /460. BD*( 1) C 3 - C 4 3.00 1.28 0.055 5. BD ( 1) C 2 - C 3 /461. BD*( 1) C 3 - H 12 1.02 1.14 0.030 5. BD ( 1) C 2 - C 3 /464. BD*( 1) C 4 - H 11 2.06 1.15 0.044 5. BD ( 1) C 2 - C 3 /470. BD*( 1) C 7 - H 8 2.43 1.13 0.047 6. BD ( 2) C 2 - C 3 /121. RY*( 3) C 4 0.67 1.17 0.027 6. BD ( 2) C 2 - C 3 /187. RY*( 3) C 7 1.69 0.90 0.038 6. BD ( 2) C 2 - C 3 /454. BD*( 1) C 1 - N 13 6.39 0.51 0.055 6. BD ( 2) C 2 - C 3 /455. BD*( 1) C 1 - H 28 1.98 0.61 0.034 6. BD ( 2) C 2 - C 3 /463. BD*( 2) C 4 - C 5 17.34 0.30 0.065 6. BD ( 2) C 2 - C 3 /468. BD*( 2) C 6 - C 7 19.39 0.29 0.068 6. BD ( 2) C 2 - C 3 /472. BD*( 2) N 13 - C 14 0.61 0.18 0.009 7. BD ( 1) C 2 - C 7 / 53. RY*( 1) C 1 1.49 1.63 0.044 7. BD ( 1) C 2 - C 7 / 97. RY*( 1) C 3 1.27 2.02 0.046 7. BD ( 1) C 2 - C 7 /163. RY*( 1) C 6 1.67 1.97 0.051 7. BD ( 1) C 2 - C 7 /164. RY*( 2) C 6 1.36 2.03 0.047 7. BD ( 1) C 2 - C 7 /453. BD*( 1) C 1 - C 2 1.60 1.09 0.037 7. BD ( 1) C 2 - C 7 /456. BD*( 1) C 1 - H 29 0.72 1.05 0.025 7. BD ( 1) C 2 - C 7 /457. BD*( 1) C 2 - C 3 4.04 1.27 0.064 7. BD ( 1) C 2 - C 7 /461. BD*( 1) C 3 - H 12 2.43 1.14 0.047 7. BD ( 1) C 2 - C 7 /467. BD*( 1) C 6 - C 7 3.06 1.28 0.056 7. BD ( 1) C 2 - C 7 /469. BD*( 1) C 6 - H 9 2.10 1.15 0.044 7. BD ( 1) C 2 - C 7 /470. BD*( 1) C 7 - H 8 1.00 1.13 0.030 8. BD ( 1) C 3 - C 4 / 75. RY*( 1) C 2 1.16 2.02 0.043 8. BD ( 1) C 3 - C 4 / 76. RY*( 2) C 2 1.42 1.92 0.047 8. BD ( 1) C 3 - C 4 /141. RY*( 1) C 5 1.30 1.99 0.045 8. BD ( 1) C 3 - C 4 /142. RY*( 2) C 5 1.30 2.07 0.047 8. BD ( 1) C 3 - C 4 /453. BD*( 1) C 1 - C 2 3.98 1.08 0.059 8. BD ( 1) C 3 - C 4 /457. BD*( 1) C 2 - C 3 3.46 1.26 0.059 8. BD ( 1) C 3 - C 4 /461. BD*( 1) C 3 - H 12 1.04 1.13 0.031 8. BD ( 1) C 3 - C 4 /462. BD*( 1) C 4 - C 5 2.57 1.28 0.051 8. BD ( 1) C 3 - C 4 /464. BD*( 1) C 4 - H 11 0.94 1.14 0.029 8. BD ( 1) C 3 - C 4 /466. BD*( 1) C 5 - H 10 2.30 1.15 0.046 9. BD ( 1) C 3 - H 12 / 75. RY*( 1) C 2 1.69 1.85 0.050 9. BD ( 1) C 3 - H 12 / 78. RY*( 4) C 2 0.56 2.85 0.036 9. BD ( 1) C 3 - H 12 /119. RY*( 1) C 4 1.39 1.78 0.045 9. BD ( 1) C 3 - H 12 /457. BD*( 1) C 2 - C 3 0.73 1.08 0.025 9. BD ( 1) C 3 - H 12 /459. BD*( 1) C 2 - C 7 4.73 1.08 0.064 9. BD ( 1) C 3 - H 12 /460. BD*( 1) C 3 - C 4 0.72 1.09 0.025 9. BD ( 1) C 3 - H 12 /462. BD*( 1) C 4 - C 5 3.53 1.10 0.056 10. BD ( 1) C 4 - C 5 / 97. RY*( 1) C 3 0.79 2.01 0.036 10. BD ( 1) C 4 - C 5 / 98. RY*( 2) C 3 1.91 1.85 0.053 10. BD ( 1) C 4 - C 5 /163. RY*( 1) C 6 1.19 1.96 0.043 10. BD ( 1) C 4 - C 5 /164. RY*( 2) C 6 1.45 2.02 0.048 10. BD ( 1) C 4 - C 5 /460. BD*( 1) C 3 - C 4 2.67 1.27 0.052 10. BD ( 1) C 4 - C 5 /461. BD*( 1) C 3 - H 12 2.65 1.13 0.049 10. BD ( 1) C 4 - C 5 /464. BD*( 1) C 4 - H 11 0.98 1.14 0.030 10. BD ( 1) C 4 - C 5 /465. BD*( 1) C 5 - C 6 2.52 1.27 0.051 10. BD ( 1) C 4 - C 5 /466. BD*( 1) C 5 - H 10 0.91 1.15 0.029 10. BD ( 1) C 4 - C 5 /469. BD*( 1) C 6 - H 9 2.39 1.14 0.047 11. BD ( 2) C 4 - C 5 /102. RY*( 6) C 3 0.50 2.44 0.035 11. BD ( 2) C 4 - C 5 /458. BD*( 2) C 2 - C 3 23.20 0.27 0.070 11. BD ( 2) C 4 - C 5 /468. BD*( 2) C 6 - C 7 20.19 0.28 0.068 12. BD ( 1) C 4 - H 11 / 97. RY*( 1) C 3 1.49 1.82 0.047 12. BD ( 1) C 4 - H 11 /141. RY*( 1) C 5 1.44 1.79 0.046 12. BD ( 1) C 4 - H 11 /457. BD*( 1) C 2 - C 3 3.92 1.07 0.058 12. BD ( 1) C 4 - H 11 /460. BD*( 1) C 3 - C 4 0.58 1.08 0.022 12. BD ( 1) C 4 - H 11 /461. BD*( 1) C 3 - H 12 0.51 0.94 0.020 12. BD ( 1) C 4 - H 11 /462. BD*( 1) C 4 - C 5 0.63 1.09 0.023 12. BD ( 1) C 4 - H 11 /465. BD*( 1) C 5 - C 6 3.75 1.08 0.057 12. BD ( 1) C 4 - H 11 /466. BD*( 1) C 5 - H 10 0.53 0.96 0.020 13. BD ( 1) C 5 - C 6 /119. RY*( 1) C 4 1.18 1.96 0.043 13. BD ( 1) C 5 - C 6 /120. RY*( 2) C 4 1.48 2.02 0.049 13. BD ( 1) C 5 - C 6 /185. RY*( 1) C 7 0.84 1.99 0.037 13. BD ( 1) C 5 - C 6 /186. RY*( 2) C 7 1.93 1.87 0.054 13. BD ( 1) C 5 - C 6 /462. BD*( 1) C 4 - C 5 2.52 1.27 0.051 13. BD ( 1) C 5 - C 6 /464. BD*( 1) C 4 - H 11 2.41 1.14 0.047 13. BD ( 1) C 5 - C 6 /466. BD*( 1) C 5 - H 10 0.89 1.15 0.029 13. BD ( 1) C 5 - C 6 /467. BD*( 1) C 6 - C 7 2.69 1.27 0.052 13. BD ( 1) C 5 - C 6 /469. BD*( 1) C 6 - H 9 0.96 1.14 0.030 13. BD ( 1) C 5 - C 6 /470. BD*( 1) C 7 - H 8 2.68 1.12 0.049 14. BD ( 1) C 5 - H 10 /119. RY*( 1) C 4 1.51 1.77 0.046 14. BD ( 1) C 5 - H 10 /163. RY*( 1) C 6 1.50 1.77 0.046 14. BD ( 1) C 5 - H 10 /460. BD*( 1) C 3 - C 4 3.94 1.08 0.058 14. BD ( 1) C 5 - H 10 /462. BD*( 1) C 4 - C 5 0.60 1.08 0.023 14. BD ( 1) C 5 - H 10 /464. BD*( 1) C 4 - H 11 0.53 0.95 0.020 14. BD ( 1) C 5 - H 10 /465. BD*( 1) C 5 - C 6 0.57 1.08 0.022 14. BD ( 1) C 5 - H 10 /467. BD*( 1) C 6 - C 7 3.91 1.08 0.058 14. BD ( 1) C 5 - H 10 /469. BD*( 1) C 6 - H 9 0.53 0.95 0.020 15. BD ( 1) C 6 - C 7 / 75. RY*( 1) C 2 1.49 2.03 0.049 15. BD ( 1) C 6 - C 7 / 76. RY*( 2) C 2 1.00 1.92 0.039 15. BD ( 1) C 6 - C 7 /141. RY*( 1) C 5 1.31 1.99 0.046 15. BD ( 1) C 6 - C 7 /142. RY*( 2) C 5 1.30 2.07 0.046 15. BD ( 1) C 6 - C 7 /453. BD*( 1) C 1 - C 2 3.95 1.08 0.058 15. BD ( 1) C 6 - C 7 /459. BD*( 1) C 2 - C 7 3.53 1.26 0.060 15. BD ( 1) C 6 - C 7 /465. BD*( 1) C 5 - C 6 2.55 1.28 0.051 15. BD ( 1) C 6 - C 7 /466. BD*( 1) C 5 - H 10 2.26 1.15 0.046 15. BD ( 1) C 6 - C 7 /469. BD*( 1) C 6 - H 9 0.95 1.15 0.030 15. BD ( 1) C 6 - C 7 /470. BD*( 1) C 7 - H 8 1.07 1.13 0.031 16. BD ( 2) C 6 - C 7 /144. RY*( 4) C 5 1.02 0.75 0.027 16. BD ( 2) C 6 - C 7 /458. BD*( 2) C 2 - C 3 21.31 0.27 0.069 16. BD ( 2) C 6 - C 7 /463. BD*( 2) C 4 - C 5 19.28 0.29 0.068 17. BD ( 1) C 6 - H 9 /141. RY*( 1) C 5 1.44 1.80 0.046 17. BD ( 1) C 6 - H 9 /185. RY*( 1) C 7 1.47 1.80 0.046 17. BD ( 1) C 6 - H 9 /459. BD*( 1) C 2 - C 7 3.93 1.07 0.058 17. BD ( 1) C 6 - H 9 /462. BD*( 1) C 4 - C 5 3.71 1.09 0.057 17. BD ( 1) C 6 - H 9 /465. BD*( 1) C 5 - C 6 0.61 1.08 0.023 17. BD ( 1) C 6 - H 9 /466. BD*( 1) C 5 - H 10 0.52 0.96 0.020 17. BD ( 1) C 6 - H 9 /467. BD*( 1) C 6 - C 7 0.60 1.08 0.023 17. BD ( 1) C 6 - H 9 /470. BD*( 1) C 7 - H 8 0.52 0.93 0.020 18. BD ( 1) C 7 - H 8 / 75. RY*( 1) C 2 1.66 1.85 0.050 18. BD ( 1) C 7 - H 8 /163. RY*( 1) C 6 1.39 1.78 0.045 18. BD ( 1) C 7 - H 8 /457. BD*( 1) C 2 - C 3 4.67 1.08 0.064 18. BD ( 1) C 7 - H 8 /459. BD*( 1) C 2 - C 7 0.72 1.08 0.025 18. BD ( 1) C 7 - H 8 /465. BD*( 1) C 5 - C 6 3.57 1.10 0.056 18. BD ( 1) C 7 - H 8 /467. BD*( 1) C 6 - C 7 0.73 1.10 0.025 19. BD ( 1) N 13 - C 14 / 53. RY*( 1) C 1 1.48 1.90 0.047 19. BD ( 1) N 13 - C 14 /255. RY*( 2) C 14 0.59 2.13 0.032 19. BD ( 1) N 13 - C 14 /276. RY*( 1) C 15 0.59 2.36 0.033 19. BD ( 1) N 13 - C 14 /277. RY*( 2) C 15 1.62 2.35 0.055 19. BD ( 1) N 13 - C 14 /454. BD*( 1) C 1 - N 13 1.17 1.23 0.034 19. BD ( 1) N 13 - C 14 /473. BD*( 1) N 13 - H 27 0.79 1.30 0.029 19. BD ( 1) N 13 - C 14 /474. BD*( 1) C 14 - C 15 1.91 1.42 0.047 19. BD ( 1) N 13 - C 14 /476. BD*( 1) C 15 - C 16 1.22 1.48 0.038 20. BD ( 2) N 13 - C 14 /439. RY*( 2) H 27 0.61 2.35 0.034 20. BD ( 2) N 13 - C 14 /453. BD*( 1) C 1 - C 2 1.55 0.82 0.032 20. BD ( 2) N 13 - C 14 /456. BD*( 1) C 1 - H 29 2.96 0.79 0.043 20. BD ( 2) N 13 - C 14 /477. BD*( 2) C 15 - C 16 4.61 0.41 0.043 21. BD ( 1) N 13 - H 27 / 53. RY*( 1) C 1 1.13 1.65 0.039 21. BD ( 1) N 13 - H 27 /254. RY*( 1) C 14 1.12 1.87 0.041 21. BD ( 1) N 13 - H 27 /255. RY*( 2) C 14 1.61 1.88 0.049 21. BD ( 1) N 13 - H 27 /455. BD*( 1) C 1 - H 28 0.99 1.08 0.029 21. BD ( 1) N 13 - H 27 /471. BD*( 1) N 13 - C 14 0.63 1.23 0.025 21. BD ( 1) N 13 - H 27 /475. BD*( 1) C 14 - H 26 3.45 1.07 0.054 22. BD ( 1) C 14 - C 15 /232. RY*( 1) N 13 1.06 1.82 0.039 22. BD ( 1) C 14 - C 15 /233. RY*( 2) N 13 0.68 1.76 0.031 22. BD ( 1) C 14 - C 15 /298. RY*( 1) C 16 1.61 2.05 0.052 22. BD ( 1) C 14 - C 15 /386. RY*( 1) C 20 1.16 2.06 0.044 22. BD ( 1) C 14 - C 15 /454. BD*( 1) C 1 - N 13 4.15 1.01 0.058 22. BD ( 1) C 14 - C 15 /471. BD*( 1) N 13 - C 14 2.25 1.25 0.047 22. BD ( 1) C 14 - C 15 /475. BD*( 1) C 14 - H 26 0.56 1.10 0.022 22. BD ( 1) C 14 - C 15 /476. BD*( 1) C 15 - C 16 2.33 1.26 0.048 22. BD ( 1) C 14 - C 15 /478. BD*( 1) C 15 - C 20 2.59 1.26 0.051 22. BD ( 1) C 14 - C 15 /479. BD*( 1) C 16 - C 17 1.87 1.30 0.044 22. BD ( 1) C 14 - C 15 /486. BD*( 1) C 19 - C 20 1.60 1.31 0.041 23. BD ( 1) C 14 - H 26 /232. RY*( 1) N 13 0.63 1.67 0.029 23. BD ( 1) C 14 - H 26 /233. RY*( 2) N 13 0.81 1.61 0.032 23. BD ( 1) C 14 - H 26 /276. RY*( 1) C 15 1.68 1.98 0.052 23. BD ( 1) C 14 - H 26 /278. RY*( 3) C 15 0.54 3.41 0.038 23. BD ( 1) C 14 - H 26 /281. RY*( 6) C 15 0.54 2.07 0.030 23. BD ( 1) C 14 - H 26 /473. BD*( 1) N 13 - H 27 5.99 0.93 0.066 23. BD ( 1) C 14 - H 26 /478. BD*( 1) C 15 - C 20 4.48 1.11 0.063 24. BD ( 1) C 15 - C 16 /254. RY*( 1) C 14 1.44 1.87 0.047 24. BD ( 1) C 15 - C 16 /320. RY*( 1) C 17 1.69 1.97 0.052 24. BD ( 1) C 15 - C 16 /321. RY*( 2) C 17 1.49 2.03 0.049 24. BD ( 1) C 15 - C 16 /386. RY*( 1) C 20 0.98 2.04 0.040 24. BD ( 1) C 15 - C 16 /471. BD*( 1) N 13 - C 14 3.16 1.23 0.056 24. BD ( 1) C 15 - C 16 /474. BD*( 1) C 14 - C 15 2.26 1.17 0.046 24. BD ( 1) C 15 - C 16 /478. BD*( 1) C 15 - C 20 4.14 1.23 0.064 24. BD ( 1) C 15 - C 16 /479. BD*( 1) C 16 - C 17 2.37 1.28 0.049 24. BD ( 1) C 15 - C 16 /480. BD*( 1) C 16 - H 25 0.72 1.13 0.026 24. BD ( 1) C 15 - C 16 /483. BD*( 1) C 17 - H 24 2.16 1.15 0.045 24. BD ( 1) C 15 - C 16 /489. BD*( 1) C 20 - H 21 2.33 1.12 0.046 25. BD ( 2) C 15 - C 16 /258. RY*( 5) C 14 0.87 1.07 0.030 25. BD ( 2) C 15 - C 16 /323. RY*( 4) C 17 1.04 0.77 0.028 25. BD ( 2) C 15 - C 16 /388. RY*( 3) C 20 1.64 0.96 0.040 25. BD ( 2) C 15 - C 16 /472. BD*( 2) N 13 - C 14 40.99 0.21 0.086 25. BD ( 2) C 15 - C 16 /477. BD*( 2) C 15 - C 16 0.52 0.27 0.011 25. BD ( 2) C 15 - C 16 /482. BD*( 2) C 17 - C 18 14.55 0.30 0.061 25. BD ( 2) C 15 - C 16 /487. BD*( 2) C 19 - C 20 18.16 0.29 0.068 26. BD ( 1) C 15 - C 20 /254. RY*( 1) C 14 0.76 1.87 0.034 26. BD ( 1) C 15 - C 20 /255. RY*( 2) C 14 0.87 1.88 0.036 26. BD ( 1) C 15 - C 20 /298. RY*( 1) C 16 0.98 2.02 0.040 26. BD ( 1) C 15 - C 20 /364. RY*( 1) C 19 1.72 1.95 0.052 26. BD ( 1) C 15 - C 20 /365. RY*( 2) C 19 1.45 2.02 0.049 26. BD ( 1) C 15 - C 20 /474. BD*( 1) C 14 - C 15 2.56 1.18 0.049 26. BD ( 1) C 15 - C 20 /475. BD*( 1) C 14 - H 26 1.55 1.08 0.037 26. BD ( 1) C 15 - C 20 /476. BD*( 1) C 15 - C 16 4.20 1.24 0.065 26. BD ( 1) C 15 - C 20 /480. BD*( 1) C 16 - H 25 2.04 1.14 0.043 26. BD ( 1) C 15 - C 20 /486. BD*( 1) C 19 - C 20 2.77 1.29 0.053 26. BD ( 1) C 15 - C 20 /488. BD*( 1) C 19 - H 22 2.17 1.15 0.045 26. BD ( 1) C 15 - C 20 /489. BD*( 1) C 20 - H 21 0.76 1.13 0.026 27. BD ( 1) C 16 - C 17 /277. RY*( 2) C 15 2.24 2.11 0.062 27. BD ( 1) C 16 - C 17 /342. RY*( 1) C 18 1.34 1.97 0.046 27. BD ( 1) C 16 - C 17 /343. RY*( 2) C 18 1.23 2.07 0.045 27. BD ( 1) C 16 - C 17 /474. BD*( 1) C 14 - C 15 3.29 1.18 0.056 27. BD ( 1) C 16 - C 17 /476. BD*( 1) C 15 - C 16 2.79 1.24 0.053 27. BD ( 1) C 16 - C 17 /480. BD*( 1) C 16 - H 25 1.03 1.14 0.031 27. BD ( 1) C 16 - C 17 /481. BD*( 1) C 17 - C 18 2.55 1.28 0.051 27. BD ( 1) C 16 - C 17 /483. BD*( 1) C 17 - H 24 0.98 1.16 0.030 27. BD ( 1) C 16 - C 17 /485. BD*( 1) C 18 - H 23 2.20 1.16 0.045 28. BD ( 1) C 16 - H 25 /276. RY*( 1) C 15 1.17 1.93 0.043 28. BD ( 1) C 16 - H 25 /278. RY*( 3) C 15 0.73 3.36 0.044 28. BD ( 1) C 16 - H 25 /320. RY*( 1) C 17 1.41 1.79 0.045 28. BD ( 1) C 16 - H 25 /478. BD*( 1) C 15 - C 20 4.52 1.06 0.062 28. BD ( 1) C 16 - H 25 /479. BD*( 1) C 16 - C 17 0.76 1.10 0.026 28. BD ( 1) C 16 - H 25 /481. BD*( 1) C 17 - C 18 3.60 1.10 0.056 28. BD ( 1) C 16 - H 25 /483. BD*( 1) C 17 - H 24 0.53 0.97 0.020 29. BD ( 1) C 17 - C 18 /298. RY*( 1) C 16 0.84 2.02 0.037 29. BD ( 1) C 17 - C 18 /299. RY*( 2) C 16 1.87 1.91 0.054 29. BD ( 1) C 17 - C 18 /364. RY*( 1) C 19 1.18 1.95 0.043 29. BD ( 1) C 17 - C 18 /365. RY*( 2) C 19 1.52 2.01 0.050 29. BD ( 1) C 17 - C 18 /479. BD*( 1) C 16 - C 17 2.64 1.28 0.052 29. BD ( 1) C 17 - C 18 /480. BD*( 1) C 16 - H 25 2.65 1.13 0.049 29. BD ( 1) C 17 - C 18 /483. BD*( 1) C 17 - H 24 0.97 1.15 0.030 29. BD ( 1) C 17 - C 18 /484. BD*( 1) C 18 - C 19 2.16 1.26 0.047 29. BD ( 1) C 17 - C 18 /485. BD*( 1) C 18 - H 23 0.81 1.15 0.027 29. BD ( 1) C 17 - C 18 /488. BD*( 1) C 19 - H 22 2.23 1.15 0.045 30. BD ( 2) C 17 - C 18 /367. RY*( 4) C 19 1.11 0.77 0.029 30. BD ( 2) C 17 - C 18 /477. BD*( 2) C 15 - C 16 27.87 0.26 0.076 30. BD ( 2) C 17 - C 18 /487. BD*( 2) C 19 - C 20 16.92 0.28 0.064 31. BD ( 1) C 17 - H 24 /298. RY*( 1) C 16 1.44 1.83 0.046 31. BD ( 1) C 17 - H 24 /342. RY*( 1) C 18 1.36 1.77 0.044 31. BD ( 1) C 17 - H 24 /476. BD*( 1) C 15 - C 16 3.98 1.04 0.057 31. BD ( 1) C 17 - H 24 /479. BD*( 1) C 16 - C 17 0.69 1.08 0.024 31. BD ( 1) C 17 - H 24 /480. BD*( 1) C 16 - H 25 0.52 0.94 0.020 31. BD ( 1) C 17 - H 24 /481. BD*( 1) C 17 - C 18 0.66 1.08 0.024 31. BD ( 1) C 17 - H 24 /484. BD*( 1) C 18 - C 19 3.73 1.07 0.056 31. BD ( 1) C 17 - H 24 /485. BD*( 1) C 18 - H 23 0.54 0.96 0.020 32. BD ( 1) C 18 - C 19 /320. RY*( 1) C 17 1.19 1.96 0.043 32. BD ( 1) C 18 - C 19 /321. RY*( 2) C 17 1.54 2.03 0.050 32. BD ( 1) C 18 - C 19 /386. RY*( 1) C 20 0.92 2.03 0.039 32. BD ( 1) C 18 - C 19 /387. RY*( 2) C 20 1.79 2.04 0.054 32. BD ( 1) C 18 - C 19 /481. BD*( 1) C 17 - C 18 2.18 1.27 0.047 32. BD ( 1) C 18 - C 19 /483. BD*( 1) C 17 - H 24 2.32 1.14 0.046 32. BD ( 1) C 18 - C 19 /485. BD*( 1) C 18 - H 23 0.74 1.15 0.026 32. BD ( 1) C 18 - C 19 /486. BD*( 1) C 19 - C 20 2.63 1.28 0.052 32. BD ( 1) C 18 - C 19 /488. BD*( 1) C 19 - H 22 0.90 1.14 0.029 32. BD ( 1) C 18 - C 19 /489. BD*( 1) C 20 - H 21 2.68 1.12 0.049 33. BD ( 1) C 18 - H 23 /320. RY*( 1) C 17 1.50 1.78 0.046 33. BD ( 1) C 18 - H 23 /364. RY*( 1) C 19 1.48 1.75 0.046 33. BD ( 1) C 18 - H 23 /479. BD*( 1) C 16 - C 17 3.90 1.09 0.058 33. BD ( 1) C 18 - H 23 /481. BD*( 1) C 17 - C 18 0.51 1.08 0.021 33. BD ( 1) C 18 - H 23 /483. BD*( 1) C 17 - H 24 0.57 0.96 0.021 33. BD ( 1) C 18 - H 23 /486. BD*( 1) C 19 - C 20 3.89 1.09 0.058 33. BD ( 1) C 18 - H 23 /488. BD*( 1) C 19 - H 22 0.57 0.96 0.021 34. BD ( 1) C 19 - C 20 /276. RY*( 1) C 15 2.09 2.12 0.060 34. BD ( 1) C 19 - C 20 /342. RY*( 1) C 18 1.39 1.98 0.047 34. BD ( 1) C 19 - C 20 /343. RY*( 2) C 18 1.19 2.07 0.045 34. BD ( 1) C 19 - C 20 /474. BD*( 1) C 14 - C 15 3.81 1.18 0.060 34. BD ( 1) C 19 - C 20 /478. BD*( 1) C 15 - C 20 3.19 1.25 0.056 34. BD ( 1) C 19 - C 20 /484. BD*( 1) C 18 - C 19 2.45 1.27 0.050 34. BD ( 1) C 19 - C 20 /485. BD*( 1) C 18 - H 23 2.06 1.16 0.044 34. BD ( 1) C 19 - C 20 /488. BD*( 1) C 19 - H 22 0.99 1.16 0.030 34. BD ( 1) C 19 - C 20 /489. BD*( 1) C 20 - H 21 1.18 1.13 0.033 35. BD ( 2) C 19 - C 20 /346. RY*( 5) C 18 1.14 0.80 0.030 35. BD ( 2) C 19 - C 20 /477. BD*( 2) C 15 - C 16 18.31 0.27 0.064 35. BD ( 2) C 19 - C 20 /482. BD*( 2) C 17 - C 18 19.90 0.29 0.069 36. BD ( 1) C 19 - H 22 /342. RY*( 1) C 18 1.35 1.77 0.044 36. BD ( 1) C 19 - H 22 /386. RY*( 1) C 20 1.51 1.85 0.047 36. BD ( 1) C 19 - H 22 /390. RY*( 5) C 20 0.51 2.48 0.032 36. BD ( 1) C 19 - H 22 /478. BD*( 1) C 15 - C 20 4.07 1.04 0.058 36. BD ( 1) C 19 - H 22 /481. BD*( 1) C 17 - C 18 3.63 1.08 0.056 36. BD ( 1) C 19 - H 22 /484. BD*( 1) C 18 - C 19 0.57 1.07 0.022 36. BD ( 1) C 19 - H 22 /485. BD*( 1) C 18 - H 23 0.54 0.96 0.020 36. BD ( 1) C 19 - H 22 /486. BD*( 1) C 19 - C 20 0.71 1.09 0.025 36. BD ( 1) C 19 - H 22 /489. BD*( 1) C 20 - H 21 0.59 0.93 0.021 37. BD ( 1) C 20 - H 21 /276. RY*( 1) C 15 0.76 1.94 0.034 37. BD ( 1) C 20 - H 21 /277. RY*( 2) C 15 0.73 1.94 0.034 37. BD ( 1) C 20 - H 21 /279. RY*( 4) C 15 0.63 2.96 0.039 37. BD ( 1) C 20 - H 21 /364. RY*( 1) C 19 1.36 1.78 0.044 37. BD ( 1) C 20 - H 21 /476. BD*( 1) C 15 - C 16 4.32 1.07 0.061 37. BD ( 1) C 20 - H 21 /484. BD*( 1) C 18 - C 19 3.70 1.09 0.057 37. BD ( 1) C 20 - H 21 /486. BD*( 1) C 19 - C 20 0.84 1.11 0.027 37. BD ( 1) C 20 - H 21 /488. BD*( 1) C 19 - H 22 0.51 0.98 0.020 38. CR ( 1) C 1 / 75. RY*( 1) C 2 1.09 11.45 0.100 38. CR ( 1) C 1 /454. BD*( 1) C 1 - N 13 0.64 10.37 0.073 38. CR ( 1) C 1 /457. BD*( 1) C 2 - C 3 0.53 10.69 0.067 38. CR ( 1) C 1 /459. BD*( 1) C 2 - C 7 0.55 10.68 0.069 38. CR ( 1) C 1 /471. BD*( 1) N 13 - C 14 0.91 10.62 0.088 39. CR ( 1) C 2 / 98. RY*( 2) C 3 1.64 11.20 0.121 39. CR ( 1) C 2 /186. RY*( 2) C 7 1.57 11.23 0.119 39. CR ( 1) C 2 /460. BD*( 1) C 3 - C 4 0.64 10.62 0.074 39. CR ( 1) C 2 /467. BD*( 1) C 6 - C 7 0.64 10.63 0.074 40. CR ( 1) C 3 / 75. RY*( 1) C 2 0.67 11.36 0.078 40. CR ( 1) C 3 / 76. RY*( 2) C 2 1.39 11.25 0.112 40. CR ( 1) C 3 /120. RY*( 2) C 4 1.65 11.36 0.122 40. CR ( 1) C 3 /453. BD*( 1) C 1 - C 2 0.85 10.42 0.084 40. CR ( 1) C 3 /459. BD*( 1) C 2 - C 7 0.90 10.59 0.088 40. CR ( 1) C 3 /462. BD*( 1) C 4 - C 5 0.68 10.61 0.076 41. CR ( 1) C 4 / 98. RY*( 2) C 3 1.04 11.18 0.096 41. CR ( 1) C 4 /142. RY*( 2) C 5 1.52 11.40 0.117 41. CR ( 1) C 4 /457. BD*( 1) C 2 - C 3 0.76 10.59 0.080 41. CR ( 1) C 4 /465. BD*( 1) C 5 - C 6 0.69 10.60 0.076 42. CR ( 1) C 5 /120. RY*( 2) C 4 1.39 11.35 0.112 42. CR ( 1) C 5 /164. RY*( 2) C 6 1.36 11.36 0.111 42. CR ( 1) C 5 /460. BD*( 1) C 3 - C 4 0.73 10.60 0.079 42. CR ( 1) C 5 /467. BD*( 1) C 6 - C 7 0.72 10.60 0.078 43. CR ( 1) C 6 /142. RY*( 2) C 5 1.51 11.40 0.117 43. CR ( 1) C 6 /186. RY*( 2) C 7 1.05 11.20 0.097 43. CR ( 1) C 6 /459. BD*( 1) C 2 - C 7 0.76 10.59 0.081 43. CR ( 1) C 6 /462. BD*( 1) C 4 - C 5 0.68 10.61 0.076 44. CR ( 1) C 7 / 76. RY*( 2) C 2 1.93 11.25 0.131 44. CR ( 1) C 7 /164. RY*( 2) C 6 1.69 11.36 0.124 44. CR ( 1) C 7 /453. BD*( 1) C 1 - C 2 0.84 10.42 0.084 44. CR ( 1) C 7 /457. BD*( 1) C 2 - C 3 0.88 10.60 0.087 44. CR ( 1) C 7 /465. BD*( 1) C 5 - C 6 0.69 10.61 0.077 45. CR ( 1) N 13 / 54. RY*( 2) C 1 0.53 15.28 0.080 45. CR ( 1) N 13 / 55. RY*( 3) C 1 0.50 15.36 0.078 45. CR ( 1) N 13 /255. RY*( 2) C 14 3.17 15.42 0.197 45. CR ( 1) N 13 /440. RY*( 3) H 27 0.67 16.40 0.094 45. CR ( 1) N 13 /474. BD*( 1) C 14 - C 15 0.61 14.71 0.085 46. CR ( 1) C 14 /235. RY*( 4) N 13 0.80 11.64 0.086 46. CR ( 1) C 14 /276. RY*( 1) C 15 0.97 11.55 0.095 46. CR ( 1) C 14 /281. RY*( 6) C 15 0.68 11.63 0.079 46. CR ( 1) C 14 /454. BD*( 1) C 1 - N 13 1.43 10.42 0.110 46. CR ( 1) C 14 /476. BD*( 1) C 15 - C 16 0.50 10.67 0.066 46. CR ( 1) C 14 /478. BD*( 1) C 15 - C 20 0.84 10.67 0.085 47. CR ( 1) C 15 /255. RY*( 2) C 14 0.64 11.24 0.076 47. CR ( 1) C 15 /299. RY*( 2) C 16 1.46 11.27 0.115 47. CR ( 1) C 15 /387. RY*( 2) C 20 1.30 11.41 0.109 47. CR ( 1) C 15 /471. BD*( 1) N 13 - C 14 0.61 10.59 0.072 47. CR ( 1) C 15 /479. BD*( 1) C 16 - C 17 0.56 10.64 0.069 47. CR ( 1) C 15 /486. BD*( 1) C 19 - C 20 0.54 10.64 0.068 48. CR ( 1) C 16 /276. RY*( 1) C 15 1.51 11.46 0.118 48. CR ( 1) C 16 /321. RY*( 2) C 17 1.69 11.38 0.124 48. CR ( 1) C 16 /474. BD*( 1) C 14 - C 15 0.72 10.52 0.078 48. CR ( 1) C 16 /478. BD*( 1) C 15 - C 20 0.87 10.58 0.086 48. CR ( 1) C 16 /481. BD*( 1) C 17 - C 18 0.68 10.62 0.076 49. CR ( 1) C 17 /299. RY*( 2) C 16 1.11 11.24 0.100 49. CR ( 1) C 17 /343. RY*( 2) C 18 1.49 11.39 0.116 49. CR ( 1) C 17 /476. BD*( 1) C 15 - C 16 0.72 10.56 0.078 49. CR ( 1) C 17 /484. BD*( 1) C 18 - C 19 0.67 10.59 0.075 50. CR ( 1) C 18 /321. RY*( 2) C 17 1.40 11.37 0.113 50. CR ( 1) C 18 /365. RY*( 2) C 19 1.33 11.35 0.110 50. CR ( 1) C 18 /420. RY*( 3) H 23 0.51 12.21 0.070 50. CR ( 1) C 18 /479. BD*( 1) C 16 - C 17 0.69 10.62 0.077 50. CR ( 1) C 18 /486. BD*( 1) C 19 - C 20 0.69 10.62 0.077 51. CR ( 1) C 19 /343. RY*( 2) C 18 1.46 11.39 0.115 51. CR ( 1) C 19 /387. RY*( 2) C 20 1.15 11.38 0.102 51. CR ( 1) C 19 /478. BD*( 1) C 15 - C 20 0.76 10.57 0.080 51. CR ( 1) C 19 /481. BD*( 1) C 17 - C 18 0.65 10.61 0.074 52. CR ( 1) C 20 /277. RY*( 2) C 15 2.01 11.45 0.135 52. CR ( 1) C 20 /365. RY*( 2) C 19 1.80 11.36 0.128 52. CR ( 1) C 20 /408. RY*( 1) H 21 0.51 11.65 0.069 52. CR ( 1) C 20 /474. BD*( 1) C 14 - C 15 0.88 10.52 0.086 52. CR ( 1) C 20 /476. BD*( 1) C 15 - C 16 0.79 10.58 0.082 52. CR ( 1) C 20 /484. BD*( 1) C 18 - C 19 0.70 10.61 0.077 458. BD*( 2) C 2 - C 3 / 77. RY*( 3) C 2 0.58 0.78 0.043 458. BD*( 2) C 2 - C 3 / 99. RY*( 3) C 3 2.51 0.66 0.083 458. BD*( 2) C 2 - C 3 /187. RY*( 3) C 7 0.55 0.62 0.038 458. BD*( 2) C 2 - C 3 /454. BD*( 1) C 1 - N 13 3.47 0.23 0.055 458. BD*( 2) C 2 - C 3 /455. BD*( 1) C 1 - H 28 0.69 0.32 0.030 458. BD*( 2) C 2 - C 3 /463. BD*( 2) C 4 - C 5 178.38 0.02 0.083 463. BD*( 2) C 4 - C 5 /121. RY*( 3) C 4 0.63 0.87 0.054 463. BD*( 2) C 4 - C 5 /133. RY*( 15) C 4 0.54 0.40 0.034 463. BD*( 2) C 4 - C 5 /144. RY*( 4) C 5 2.09 0.46 0.072 468. BD*( 2) C 6 - C 7 /165. RY*( 3) C 6 0.60 1.08 0.058 468. BD*( 2) C 6 - C 7 /187. RY*( 3) C 7 0.91 0.61 0.054 472. BD*( 2) N 13 - C 14 /256. RY*( 3) C 14 1.19 1.63 0.110 472. BD*( 2) N 13 - C 14 /458. BD*( 2) C 2 - C 3 0.67 0.11 0.013 472. BD*( 2) N 13 - C 14 /477. BD*( 2) C 15 - C 16 35.39 0.07 0.075 477. BD*( 2) C 15 - C 16 /280. RY*( 5) C 15 1.35 0.73 0.061 477. BD*( 2) C 15 - C 16 /301. RY*( 4) C 16 2.72 0.74 0.088 477. BD*( 2) C 15 - C 16 /323. RY*( 4) C 17 0.51 0.50 0.031 477. BD*( 2) C 15 - C 16 /388. RY*( 3) C 20 0.57 0.68 0.039 477. BD*( 2) C 15 - C 16 /482. BD*( 2) C 17 - C 18 126.06 0.02 0.083 477. BD*( 2) C 15 - C 16 /487. BD*( 2) C 19 - C 20 134.79 0.02 0.078 482. BD*( 2) C 17 - C 18 /323. RY*( 4) C 17 1.93 0.48 0.074 482. BD*( 2) C 17 - C 18 /346. RY*( 5) C 18 1.75 0.51 0.072 487. BD*( 2) C 19 - C 20 /367. RY*( 4) C 19 1.57 0.49 0.070 487. BD*( 2) C 19 - C 20 /388. RY*( 3) C 20 0.56 0.67 0.049 487. BD*( 2) C 19 - C 20 /394. RY*( 9) C 20 0.52 0.83 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H14N) 1. BD ( 1) C 1 - C 2 1.97229 -0.78208 460(v),467(v),471(v),97(v) 457(g),185(v),459(g),472(v) 232(v),455(g),456(g) 2. BD ( 1) C 1 - N 13 1.98426 -0.91096 474(v),254(v),458(v),471(g) 77(v),475(v),457(v) 3. BD ( 1) C 1 - H 28 1.97808 -0.67336 473(v),457(v),458(v),453(g) 76(v) 4. BD ( 1) C 1 - H 29 1.97192 -0.66558 459(v),472(v),471(v),76(v) 5. BD ( 1) C 2 - C 3 1.97311 -0.82090 459(g),460(g),470(v),464(v) 119(v),453(g),120(v),185(v) 53(v),461(g),455(v) 6. BD ( 2) C 2 - C 3 1.68390 -0.37740 468(v),463(v),454(v),455(v) 187(v),121(v),472(r) 7. BD ( 1) C 2 - C 7 1.97274 -0.81951 457(g),467(g),461(v),469(v) 163(v),453(g),53(v),164(v) 97(v),470(g),456(v) 8. BD ( 1) C 3 - C 4 1.97749 -0.81251 453(v),457(g),462(g),466(v) 76(v),142(v),141(v),75(v) 461(g),464(g) 9. BD ( 1) C 3 - H 12 1.97866 -0.63497 459(v),462(v),75(v),119(v) 457(g),460(g),78(v) 10. BD ( 1) C 4 - C 5 1.97950 -0.80918 460(g),461(v),465(g),469(v) 98(v),164(v),163(v),464(g) 466(g),97(v) 11. BD ( 2) C 4 - C 5 1.63003 -0.35924 458(v),468(v),102(v) 12. BD ( 1) C 4 - H 11 1.97867 -0.62197 457(v),465(v),97(v),141(v) 462(g),460(g),466(v),461(v) 13. BD ( 1) C 5 - C 6 1.97938 -0.80803 467(g),470(v),462(g),464(v) 186(v),120(v),119(v),469(g) 466(g),185(v) 14. BD ( 1) C 5 - H 10 1.97878 -0.62034 460(v),467(v),119(v),163(v) 462(g),465(g),464(v),469(v) 15. BD ( 1) C 6 - C 7 1.97740 -0.81450 453(v),459(g),465(g),466(v) 75(v),141(v),142(v),470(g) 76(v),469(g) 16. BD ( 2) C 6 - C 7 1.65737 -0.36648 458(v),463(v),144(v) 17. BD ( 1) C 6 - H 9 1.97881 -0.62281 459(v),462(v),185(v),141(v) 465(g),467(g),466(v),470(v) 18. BD ( 1) C 7 - H 8 1.97847 -0.63652 457(v),465(v),75(v),163(v) 467(g),459(g) 19. BD ( 1) N 13 - C 14 1.98982 -1.09366 474(g),277(v),53(v),476(v) 454(g),473(g),255(g),276(v) 20. BD ( 2) N 13 - C 14 1.96701 -0.54964 477(v),456(v),453(v),439(v) 21. BD ( 1) N 13 - H 27 1.98199 -0.84722 475(v),255(v),53(v),254(v) 455(v),471(g) 22. BD ( 1) C 14 - C 15 1.97541 -0.87275 454(v),478(g),476(g),471(g) 479(v),298(v),486(v),386(v) 232(v),233(v),475(g) 23. BD ( 1) C 14 - H 26 1.97497 -0.72180 473(v),478(v),276(v),233(v) 232(v),281(v),278(v) 24. BD ( 1) C 15 - C 16 1.97173 -0.84817 478(g),471(v),479(g),489(v) 474(g),483(v),320(v),321(v) 254(v),386(v),480(g) 25. BD ( 2) C 15 - C 16 1.59593 -0.40801 472(v),487(v),482(v),388(v) 323(v),258(v) 26. BD ( 1) C 15 - C 20 1.97269 -0.85200 476(g),486(g),474(g),488(v) 480(v),364(v),475(v),365(v) 298(v),255(v),489(g),254(v) 27. BD ( 1) C 16 - C 17 1.97944 -0.85495 474(v),476(g),481(g),277(v) 485(v),342(v),343(v),480(g) 483(g) 28. BD ( 1) C 16 - H 25 1.97874 -0.67165 478(v),481(v),320(v),276(v) 479(g),278(v),483(v) 29. BD ( 1) C 17 - C 18 1.98034 -0.84666 480(v),479(g),488(v),484(g) 299(v),365(v),364(v),483(g) 298(v),485(g) 30. BD ( 2) C 17 - C 18 1.58789 -0.39334 477(v),487(v),367(v) 31. BD ( 1) C 17 - H 24 1.97815 -0.65438 476(v),484(v),298(v),342(v) 479(g),481(g),485(v),480(v) 32. BD ( 1) C 18 - C 19 1.98005 -0.84315 489(v),486(g),483(v),481(g) 387(v),321(v),320(v),386(v) 488(g),485(g) 33. BD ( 1) C 18 - H 23 1.97920 -0.65639 479(v),486(v),320(v),364(v) 483(v),488(v),481(g) 34. BD ( 1) C 19 - C 20 1.97909 -0.85934 474(v),478(g),484(g),276(v) 485(v),342(v),343(v),489(g) 488(g) 35. BD ( 2) C 19 - C 20 1.66720 -0.40516 482(v),477(v),346(v) 36. BD ( 1) C 19 - H 22 1.97836 -0.65616 478(v),481(v),386(v),342(v) 486(g),489(v),484(g),485(v) 390(v) 37. BD ( 1) C 20 - H 21 1.97809 -0.67873 476(v),484(v),364(v),486(g) 276(v),277(v),279(v),488(v) 38. CR ( 1) C 1 1.99916 -10.23827 75(v),471(v),454(g),459(v) 457(v) 39. CR ( 1) C 2 1.99898 -10.16733 98(v),186(v),460(v),467(v) 40. CR ( 1) C 3 1.99904 -10.14740 120(v),76(v),459(v),453(v) 462(v),75(v) 41. CR ( 1) C 4 1.99915 -10.14219 142(v),98(v),457(v),465(v) 42. CR ( 1) C 5 1.99916 -10.14196 120(v),164(v),460(v),467(v) 43. CR ( 1) C 6 1.99916 -10.14291 142(v),186(v),459(v),462(v) 44. CR ( 1) C 7 1.99904 -10.14791 76(v),164(v),457(v),453(v) 465(v) 45. CR ( 1) N 13 1.99929 -14.38324 255(v),440(v),474(v),54(v) 55(v) 46. CR ( 1) C 14 1.99917 -10.28682 454(v),276(v),478(v),235(v) 281(v),476(v) 47. CR ( 1) C 15 1.99900 -10.20807 299(v),387(v),255(v),471(v) 479(v),486(v) 48. CR ( 1) C 16 1.99909 -10.19286 321(v),276(v),478(v),474(v) 481(v) 49. CR ( 1) C 17 1.99915 -10.17698 343(v),299(v),476(v),484(v) 50. CR ( 1) C 18 1.99917 -10.18660 321(v),365(v),486(v),479(v) 420(v) 51. CR ( 1) C 19 1.99916 -10.18001 343(v),387(v),478(v),481(v) 52. CR ( 1) C 20 1.99907 -10.19375 277(v),365(v),474(v),476(v) 484(v),408(v) 53. RY*( 1) C 1 0.00766 0.80626 54. RY*( 2) C 1 0.00252 0.89327 55. RY*( 3) C 1 0.00116 0.97413 56. RY*( 4) C 1 0.00068 1.46791 57. RY*( 5) C 1 0.00053 1.49194 58. RY*( 6) C 1 0.00036 0.98288 59. RY*( 7) C 1 0.00026 2.48936 60. RY*( 8) C 1 0.00020 1.05265 61. RY*( 9) C 1 0.00014 1.14565 62. RY*( 10) C 1 0.00014 2.14862 63. RY*( 11) C 1 0.00009 1.35027 64. RY*( 12) C 1 0.00005 2.59471 65. RY*( 13) C 1 0.00003 2.73668 66. RY*( 14) C 1 0.00001 1.60272 67. RY*( 15) C 1 0.00001 2.18764 68. RY*( 16) C 1 0.00000 21.65929 69. RY*( 17) C 1 0.00000 3.04783 70. RY*( 18) C 1 0.00000 3.25171 71. RY*( 19) C 1 0.00001 1.02823 72. RY*( 20) C 1 0.00001 2.59999 73. RY*( 21) C 1 0.00001 1.20145 74. RY*( 22) C 1 0.00001 3.05185 75. RY*( 1) C 2 0.00645 1.21164 76. RY*( 2) C 2 0.00334 1.10514 77. RY*( 3) C 2 0.00234 0.68324 78. RY*( 4) C 2 0.00118 2.21467 79. RY*( 5) C 2 0.00108 2.08652 80. RY*( 6) C 2 0.00053 2.60020 81. RY*( 7) C 2 0.00044 1.43874 82. RY*( 8) C 2 0.00029 1.63862 83. RY*( 9) C 2 0.00013 1.96189 84. RY*( 10) C 2 0.00011 3.29478 85. RY*( 11) C 2 0.00007 2.78809 86. RY*( 12) C 2 0.00007 2.60605 87. RY*( 13) C 2 0.00004 2.70496 88. RY*( 14) C 2 0.00004 2.63597 89. RY*( 15) C 2 0.00004 1.34111 90. RY*( 16) C 2 0.00000 18.81479 91. RY*( 17) C 2 0.00001 1.35101 92. RY*( 18) C 2 0.00001 1.71819 93. RY*( 19) C 2 0.00001 1.99451 94. RY*( 20) C 2 0.00001 2.51423 95. RY*( 21) C 2 0.00000 3.25523 96. RY*( 22) C 2 0.00001 2.09906 97. RY*( 1) C 3 0.00631 1.20111 98. RY*( 2) C 3 0.00217 1.03618 99. RY*( 3) C 3 0.00110 0.56534 100. RY*( 4) C 3 0.00093 1.71672 101. RY*( 5) C 3 0.00050 1.62612 102. RY*( 6) C 3 0.00044 2.08295 103. RY*( 7) C 3 0.00032 1.64776 104. RY*( 8) C 3 0.00017 1.87509 105. RY*( 9) C 3 0.00007 1.38217 106. RY*( 10) C 3 0.00007 2.49098 107. RY*( 11) C 3 0.00004 2.21057 108. RY*( 12) C 3 0.00004 2.39866 109. RY*( 13) C 3 0.00001 2.32868 110. RY*( 14) C 3 0.00001 1.92985 111. RY*( 15) C 3 0.00000 2.75605 112. RY*( 16) C 3 0.00001 2.21910 113. RY*( 17) C 3 0.00001 1.48537 114. RY*( 18) C 3 0.00000 2.80977 115. RY*( 19) C 3 0.00000 19.67386 116. RY*( 20) C 3 0.00000 3.32397 117. RY*( 21) C 3 0.00001 0.42322 118. RY*( 22) C 3 0.00001 2.97788 119. RY*( 1) C 4 0.00677 1.14895 120. RY*( 2) C 4 0.00223 1.21024 121. RY*( 3) C 4 0.00076 0.79699 122. RY*( 4) C 4 0.00072 1.26819 123. RY*( 5) C 4 0.00055 1.68036 124. RY*( 6) C 4 0.00036 2.73450 125. RY*( 7) C 4 0.00018 2.18712 126. RY*( 8) C 4 0.00011 1.66283 127. RY*( 9) C 4 0.00007 1.54291 128. RY*( 10) C 4 0.00004 2.26734 129. RY*( 11) C 4 0.00003 2.45340 130. RY*( 12) C 4 0.00001 2.90307 131. RY*( 13) C 4 0.00001 2.37642 132. RY*( 14) C 4 0.00000 3.13291 133. RY*( 15) C 4 0.00000 0.32508 134. RY*( 16) C 4 0.00000 2.69411 135. RY*( 17) C 4 0.00000 20.09125 136. RY*( 18) C 4 0.00000 2.18489 137. RY*( 19) C 4 0.00001 1.11486 138. RY*( 20) C 4 0.00000 2.30350 139. RY*( 21) C 4 0.00001 1.59969 140. RY*( 22) C 4 0.00001 2.03310 141. RY*( 1) C 5 0.00634 1.17294 142. RY*( 2) C 5 0.00214 1.25439 143. RY*( 3) C 5 0.00073 1.24241 144. RY*( 4) C 5 0.00065 0.38823 145. RY*( 5) C 5 0.00066 1.77158 146. RY*( 6) C 5 0.00035 2.76692 147. RY*( 7) C 5 0.00017 1.98117 148. RY*( 8) C 5 0.00013 1.30318 149. RY*( 9) C 5 0.00006 2.47370 150. RY*( 10) C 5 0.00005 2.58453 151. RY*( 11) C 5 0.00001 2.79949 152. RY*( 12) C 5 0.00001 2.31223 153. RY*( 13) C 5 0.00000 0.47928 154. RY*( 14) C 5 0.00000 3.45795 155. RY*( 15) C 5 0.00000 19.81250 156. RY*( 16) C 5 0.00000 2.09418 157. RY*( 17) C 5 0.00000 2.67770 158. RY*( 18) C 5 0.00000 1.93481 159. RY*( 19) C 5 0.00000 1.31862 160. RY*( 20) C 5 0.00000 2.74542 161. RY*( 21) C 5 0.00001 2.34692 162. RY*( 22) C 5 0.00001 0.88560 163. RY*( 1) C 6 0.00671 1.14598 164. RY*( 2) C 6 0.00223 1.21357 165. RY*( 3) C 6 0.00077 0.99813 166. RY*( 4) C 6 0.00071 1.12359 167. RY*( 5) C 6 0.00056 1.66282 168. RY*( 6) C 6 0.00036 2.67889 169. RY*( 7) C 6 0.00018 2.07980 170. RY*( 8) C 6 0.00012 1.69674 171. RY*( 9) C 6 0.00005 1.31008 172. RY*( 10) C 6 0.00004 2.78314 173. RY*( 11) C 6 0.00002 1.79429 174. RY*( 12) C 6 0.00002 2.41983 175. RY*( 13) C 6 0.00001 2.05460 176. RY*( 14) C 6 0.00000 2.24245 177. RY*( 15) C 6 0.00001 3.17274 178. RY*( 16) C 6 0.00001 0.92851 179. RY*( 17) C 6 0.00000 1.36084 180. RY*( 18) C 6 0.00000 3.12236 181. RY*( 19) C 6 0.00000 19.95552 182. RY*( 20) C 6 0.00000 1.08989 183. RY*( 21) C 6 0.00001 2.91240 184. RY*( 22) C 6 0.00000 1.98457 185. RY*( 1) C 7 0.00628 1.18086 186. RY*( 2) C 7 0.00214 1.06095 187. RY*( 3) C 7 0.00115 0.52427 188. RY*( 4) C 7 0.00096 1.63767 189. RY*( 5) C 7 0.00051 1.86131 190. RY*( 6) C 7 0.00041 2.16475 191. RY*( 7) C 7 0.00024 1.60154 192. RY*( 8) C 7 0.00018 1.80972 193. RY*( 9) C 7 0.00009 0.97432 194. RY*( 10) C 7 0.00006 1.94873 195. RY*( 11) C 7 0.00005 0.78212 196. RY*( 12) C 7 0.00003 2.88886 197. RY*( 13) C 7 0.00003 2.55903 198. RY*( 14) C 7 0.00000 2.94237 199. RY*( 15) C 7 0.00000 2.72213 200. RY*( 16) C 7 0.00001 2.73349 201. RY*( 17) C 7 0.00000 19.97784 202. RY*( 18) C 7 0.00000 2.51471 203. RY*( 19) C 7 0.00001 1.51893 204. RY*( 20) C 7 0.00000 2.48817 205. RY*( 21) C 7 0.00001 2.37160 206. RY*( 22) C 7 0.00001 2.02374 207. RY*( 1) H 8 0.00065 1.22079 208. RY*( 2) H 8 0.00021 1.82186 209. RY*( 3) H 8 0.00015 2.04114 210. RY*( 4) H 8 0.00005 2.47528 211. RY*( 5) H 8 0.00004 2.43861 212. RY*( 1) H 9 0.00051 1.03733 213. RY*( 2) H 9 0.00020 1.82156 214. RY*( 3) H 9 0.00017 2.05753 215. RY*( 4) H 9 0.00005 2.45409 216. RY*( 5) H 9 0.00004 2.54338 217. RY*( 1) H 10 0.00034 1.13853 218. RY*( 2) H 10 0.00019 1.81779 219. RY*( 3) H 10 0.00017 2.04925 220. RY*( 4) H 10 0.00005 2.45335 221. RY*( 5) H 10 0.00003 2.47453 222. RY*( 1) H 11 0.00050 1.04498 223. RY*( 2) H 11 0.00020 1.82351 224. RY*( 3) H 11 0.00017 2.05395 225. RY*( 4) H 11 0.00004 2.50846 226. RY*( 5) H 11 0.00005 2.48350 227. RY*( 1) H 12 0.00065 1.21074 228. RY*( 2) H 12 0.00020 1.83046 229. RY*( 3) H 12 0.00016 2.04943 230. RY*( 4) H 12 0.00005 2.46802 231. RY*( 5) H 12 0.00004 2.41391 232. RY*( 1) N 13 0.00314 0.94808 233. RY*( 2) N 13 0.00272 0.88735 234. RY*( 3) N 13 0.00101 1.04602 235. RY*( 4) N 13 0.00078 1.35683 236. RY*( 5) N 13 0.00041 2.02314 237. RY*( 6) N 13 0.00036 1.69961 238. RY*( 7) N 13 0.00026 1.76211 239. RY*( 8) N 13 0.00020 1.42958 240. RY*( 9) N 13 0.00011 2.17017 241. RY*( 10) N 13 0.00008 1.61510 242. RY*( 11) N 13 0.00006 1.80730 243. RY*( 12) N 13 0.00003 4.07088 244. RY*( 13) N 13 0.00002 2.49806 245. RY*( 14) N 13 0.00001 3.20331 246. RY*( 15) N 13 0.00001 2.41774 247. RY*( 16) N 13 0.00001 4.34896 248. RY*( 17) N 13 0.00000 1.32284 249. RY*( 18) N 13 0.00001 3.77499 250. RY*( 19) N 13 0.00000 34.60957 251. RY*( 20) N 13 0.00000 3.68452 252. RY*( 21) N 13 0.00000 4.44781 253. RY*( 22) N 13 0.00000 4.45276 254. RY*( 1) C 14 0.00652 1.01911 255. RY*( 2) C 14 0.00325 1.03219 256. RY*( 3) C 14 0.00188 1.42818 257. RY*( 4) C 14 0.00093 0.83506 258. RY*( 5) C 14 0.00055 0.65867 259. RY*( 6) C 14 0.00045 1.77310 260. RY*( 7) C 14 0.00039 1.82915 261. RY*( 8) C 14 0.00033 2.08590 262. RY*( 9) C 14 0.00024 0.74983 263. RY*( 10) C 14 0.00016 1.93867 264. RY*( 11) C 14 0.00009 1.91787 265. RY*( 12) C 14 0.00006 4.58683 266. RY*( 13) C 14 0.00006 1.68539 267. RY*( 14) C 14 0.00003 3.25175 268. RY*( 15) C 14 0.00002 1.43222 269. RY*( 16) C 14 0.00001 2.60061 270. RY*( 17) C 14 0.00000 15.17975 271. RY*( 18) C 14 0.00000 3.15407 272. RY*( 19) C 14 0.00001 2.50598 273. RY*( 20) C 14 0.00001 3.17903 274. RY*( 21) C 14 0.00000 2.87056 275. RY*( 22) C 14 0.00001 2.93479 276. RY*( 1) C 15 0.00707 1.26218 277. RY*( 2) C 15 0.00446 1.25793 278. RY*( 3) C 15 0.00112 2.68612 279. RY*( 4) C 15 0.00099 2.28077 280. RY*( 5) C 15 0.00076 0.59012 281. RY*( 6) C 15 0.00062 1.34744 282. RY*( 7) C 15 0.00054 2.23882 283. RY*( 8) C 15 0.00031 1.75985 284. RY*( 9) C 15 0.00018 2.61843 285. RY*( 10) C 15 0.00012 2.52245 286. RY*( 11) C 15 0.00009 2.36502 287. RY*( 12) C 15 0.00007 1.99306 288. RY*( 13) C 15 0.00004 2.11151 289. RY*( 14) C 15 0.00003 1.82272 290. RY*( 15) C 15 0.00003 1.31023 291. RY*( 16) C 15 0.00000 2.83030 292. RY*( 17) C 15 0.00001 1.40797 293. RY*( 18) C 15 0.00000 2.39901 294. RY*( 19) C 15 0.00001 2.58086 295. RY*( 20) C 15 0.00001 2.42828 296. RY*( 21) C 15 0.00001 19.49134 297. RY*( 22) C 15 0.00000 2.01252 298. RY*( 1) C 16 0.00579 1.17247 299. RY*( 2) C 16 0.00200 1.06358 300. RY*( 3) C 16 0.00088 1.59522 301. RY*( 4) C 16 0.00078 0.60877 302. RY*( 5) C 16 0.00057 1.72509 303. RY*( 6) C 16 0.00057 1.76104 304. RY*( 7) C 16 0.00023 1.72510 305. RY*( 8) C 16 0.00016 2.70862 306. RY*( 9) C 16 0.00006 1.80444 307. RY*( 10) C 16 0.00007 0.90737 308. RY*( 11) C 16 0.00006 1.80052 309. RY*( 12) C 16 0.00002 4.06072 310. RY*( 13) C 16 0.00002 3.90359 311. RY*( 14) C 16 0.00002 2.31159 312. RY*( 15) C 16 0.00002 7.74708 313. RY*( 16) C 16 0.00000 2.77527 314. RY*( 17) C 16 0.00000 9.81840 315. RY*( 18) C 16 0.00000 2.84750 316. RY*( 19) C 16 0.00000 0.40315 317. RY*( 20) C 16 0.00001 2.95718 318. RY*( 21) C 16 0.00000 2.67222 319. RY*( 22) C 16 0.00000 3.34078 320. RY*( 1) C 17 0.00655 1.11980 321. RY*( 2) C 17 0.00225 1.18492 322. RY*( 3) C 17 0.00066 1.80219 323. RY*( 4) C 17 0.00057 0.36434 324. RY*( 5) C 17 0.00056 1.67607 325. RY*( 6) C 17 0.00031 2.66365 326. RY*( 7) C 17 0.00020 2.02089 327. RY*( 8) C 17 0.00011 1.50608 328. RY*( 9) C 17 0.00007 1.37370 329. RY*( 10) C 17 0.00003 1.61003 330. RY*( 11) C 17 0.00004 2.89779 331. RY*( 12) C 17 0.00000 2.66352 332. RY*( 13) C 17 0.00000 19.80091 333. RY*( 14) C 17 0.00001 2.59313 334. RY*( 15) C 17 0.00000 1.59274 335. RY*( 16) C 17 0.00001 1.94407 336. RY*( 17) C 17 0.00000 2.20313 337. RY*( 18) C 17 0.00000 1.50499 338. RY*( 19) C 17 0.00001 2.49614 339. RY*( 20) C 17 0.00001 2.31809 340. RY*( 21) C 17 0.00000 0.64185 341. RY*( 22) C 17 0.00000 3.05970 342. RY*( 1) C 18 0.00632 1.11665 343. RY*( 2) C 18 0.00208 1.21173 344. RY*( 3) C 18 0.00073 1.20795 345. RY*( 4) C 18 0.00063 1.77017 346. RY*( 5) C 18 0.00046 0.39441 347. RY*( 6) C 18 0.00037 2.60182 348. RY*( 7) C 18 0.00017 2.07851 349. RY*( 8) C 18 0.00013 1.17127 350. RY*( 9) C 18 0.00005 2.67204 351. RY*( 10) C 18 0.00005 2.84189 352. RY*( 11) C 18 0.00002 2.64711 353. RY*( 12) C 18 0.00000 2.60636 354. RY*( 13) C 18 0.00000 1.17760 355. RY*( 14) C 18 0.00001 2.61979 356. RY*( 15) C 18 0.00000 1.25459 357. RY*( 16) C 18 0.00000 2.79581 358. RY*( 17) C 18 0.00000 19.33453 359. RY*( 18) C 18 0.00000 2.37853 360. RY*( 19) C 18 0.00000 2.39463 361. RY*( 20) C 18 0.00000 1.97327 362. RY*( 21) C 18 0.00000 0.38488 363. RY*( 22) C 18 0.00000 2.51950 364. RY*( 1) C 19 0.00651 1.09852 365. RY*( 2) C 19 0.00223 1.16710 366. RY*( 3) C 19 0.00070 1.79164 367. RY*( 4) C 19 0.00055 0.37176 368. RY*( 5) C 19 0.00053 1.78086 369. RY*( 6) C 19 0.00031 2.64474 370. RY*( 7) C 19 0.00017 2.34100 371. RY*( 8) C 19 0.00011 1.59464 372. RY*( 9) C 19 0.00006 1.19197 373. RY*( 10) C 19 0.00003 1.00363 374. RY*( 11) C 19 0.00004 3.12188 375. RY*( 12) C 19 0.00000 2.56905 376. RY*( 13) C 19 0.00001 1.55896 377. RY*( 14) C 19 0.00001 1.94454 378. RY*( 15) C 19 0.00000 20.07235 379. RY*( 16) C 19 0.00000 1.87855 380. RY*( 17) C 19 0.00000 0.79012 381. RY*( 18) C 19 0.00000 3.13159 382. RY*( 19) C 19 0.00001 3.01511 383. RY*( 20) C 19 0.00001 2.83181 384. RY*( 21) C 19 0.00000 0.44759 385. RY*( 22) C 19 0.00000 2.70397 386. RY*( 1) C 20 0.00540 1.18919 387. RY*( 2) C 20 0.00209 1.19745 388. RY*( 3) C 20 0.00096 0.54886 389. RY*( 4) C 20 0.00088 1.44338 390. RY*( 5) C 20 0.00054 1.82626 391. RY*( 6) C 20 0.00043 1.89905 392. RY*( 7) C 20 0.00021 1.43697 393. RY*( 8) C 20 0.00017 2.58976 394. RY*( 9) C 20 0.00007 0.71172 395. RY*( 10) C 20 0.00006 1.82705 396. RY*( 11) C 20 0.00005 1.91671 397. RY*( 12) C 20 0.00002 3.36748 398. RY*( 13) C 20 0.00003 3.03857 399. RY*( 14) C 20 0.00002 1.30701 400. RY*( 15) C 20 0.00002 1.92872 401. RY*( 16) C 20 0.00002 3.14471 402. RY*( 17) C 20 0.00000 1.46125 403. RY*( 18) C 20 0.00000 2.37903 404. RY*( 19) C 20 0.00000 2.74341 405. RY*( 20) C 20 0.00000 18.28183 406. RY*( 21) C 20 0.00000 2.36971 407. RY*( 22) C 20 0.00000 3.16821 408. RY*( 1) H 21 0.00079 1.45685 409. RY*( 2) H 21 0.00020 1.79007 410. RY*( 3) H 21 0.00015 1.84002 411. RY*( 4) H 21 0.00005 2.41886 412. RY*( 5) H 21 0.00003 2.37308 413. RY*( 1) H 22 0.00045 1.08883 414. RY*( 2) H 22 0.00019 1.78724 415. RY*( 3) H 22 0.00017 2.01123 416. RY*( 4) H 22 0.00004 2.43097 417. RY*( 5) H 22 0.00003 2.48623 418. RY*( 1) H 23 0.00029 1.15402 419. RY*( 2) H 23 0.00018 1.78135 420. RY*( 3) H 23 0.00017 2.02323 421. RY*( 4) H 23 0.00005 2.42475 422. RY*( 5) H 23 0.00003 2.39218 423. RY*( 1) H 24 0.00046 1.08201 424. RY*( 2) H 24 0.00020 1.78960 425. RY*( 3) H 24 0.00017 2.00500 426. RY*( 4) H 24 0.00004 2.43666 427. RY*( 5) H 24 0.00004 2.47375 428. RY*( 1) H 25 0.00050 1.21714 429. RY*( 2) H 25 0.00018 1.79330 430. RY*( 3) H 25 0.00014 1.97714 431. RY*( 4) H 25 0.00005 2.43495 432. RY*( 5) H 25 0.00004 2.38374 433. RY*( 1) H 26 0.00084 1.14915 434. RY*( 2) H 26 0.00012 2.23990 435. RY*( 3) H 26 0.00012 1.72984 436. RY*( 4) H 26 0.00004 2.32386 437. RY*( 5) H 26 0.00002 2.27074 438. RY*( 1) H 27 0.00253 0.50893 439. RY*( 2) H 27 0.00049 1.79963 440. RY*( 3) H 27 0.00036 2.01752 441. RY*( 4) H 27 0.00022 2.24597 442. RY*( 5) H 27 0.00004 2.77314 443. RY*( 1) H 28 0.00088 0.82850 444. RY*( 2) H 28 0.00010 2.03149 445. RY*( 3) H 28 0.00010 2.24953 446. RY*( 4) H 28 0.00007 2.13328 447. RY*( 5) H 28 0.00004 2.40758 448. RY*( 1) H 29 0.00081 0.81431 449. RY*( 2) H 29 0.00012 2.16852 450. RY*( 3) H 29 0.00010 2.12164 451. RY*( 4) H 29 0.00004 2.25118 452. RY*( 5) H 29 0.00005 2.20873 453. BD*( 1) C 1 - C 2 0.02355 0.26874 454. BD*( 1) C 1 - N 13 0.03670 0.13307 455. BD*( 1) C 1 - H 28 0.01315 0.23038 456. BD*( 1) C 1 - H 29 0.01417 0.23540 457. BD*( 1) C 2 - C 3 0.02393 0.44846 458. BD*( 2) C 2 - C 3 0.37997 -0.09276 468(v),463(v),454(v),99(g) 455(v),77(g),187(v) 459. BD*( 1) C 2 - C 7 0.02500 0.44590 460. BD*( 1) C 3 - C 4 0.01508 0.45747 461. BD*( 1) C 3 - H 12 0.01415 0.31627 462. BD*( 1) C 4 - C 5 0.01549 0.46405 463. BD*( 2) C 4 - C 5 0.29586 -0.07649 468(v),458(v),144(g),121(g) 133(g) 464. BD*( 1) C 4 - H 11 0.01319 0.33223 465. BD*( 1) C 5 - C 6 0.01559 0.46073 466. BD*( 1) C 5 - H 10 0.01323 0.33701 467. BD*( 1) C 6 - C 7 0.01499 0.46011 468. BD*( 2) C 6 - C 7 0.30626 -0.08332 463(v),458(v),187(g),165(g) 469. BD*( 1) C 6 - H 9 0.01324 0.33122 470. BD*( 1) C 7 - H 8 0.01429 0.31184 471. BD*( 1) N 13 - C 14 0.01429 0.37867 472. BD*( 2) N 13 - C 14 0.25354 -0.20102 477(v),256(g) 473. BD*( 1) N 13 - H 27 0.02446 0.20321 474. BD*( 1) C 14 - C 15 0.02282 0.32372 475. BD*( 1) C 14 - H 26 0.01562 0.22393 476. BD*( 1) C 15 - C 16 0.02199 0.38797 477. BD*( 2) C 15 - C 16 0.41361 -0.13490 487(v),482(v),472(v),301(g) 280(g),388(v),323(v) 478. BD*( 1) C 15 - C 20 0.02646 0.38627 479. BD*( 1) C 16 - C 17 0.01390 0.42926 480. BD*( 1) C 16 - H 25 0.01286 0.28509 481. BD*( 1) C 17 - C 18 0.01515 0.42504 482. BD*( 2) C 17 - C 18 0.27010 -0.11128 487(v),477(v),323(g),346(g) 483. BD*( 1) C 17 - H 24 0.01329 0.30176 484. BD*( 1) C 18 - C 19 0.01531 0.41459 485. BD*( 1) C 18 - H 23 0.01245 0.30500 486. BD*( 1) C 19 - C 20 0.01412 0.43416 487. BD*( 2) C 19 - C 20 0.24855 -0.11636 482(v),477(v),367(g),388(g) 394(g) 488. BD*( 1) C 19 - H 22 0.01311 0.29987 489. BD*( 1) C 20 - H 21 0.01406 0.27436 ------------------------------- Total Lewis 101.11375 ( 97.2248%) Valence non-Lewis 2.68350 ( 2.5803%) Rydberg non-Lewis 0.20276 ( 0.1950%) ------------------------------- Total unit 1 104.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C14H14N1(1+)\ESSELMAN\14- Jul-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C14H 14N(+1) iminium (MeOH) C1\\1,1\C\C,1,1.507002141\C,2,1.395206092,1,120 .0735057\C,3,1.39103157,2,120.2108933,1,-179.3005066,0\C,4,1.390412995 ,3,119.9673643,2,-0.0276931,0\C,5,1.392612793,4,120.0850713,3,-0.18241 789,0\C,6,1.388651533,5,120.0026539,4,0.21650865,0\H,7,1.08504795,6,11 9.5788935,5,-179.2164866,0\H,6,1.082779619,5,120.1094208,4,-179.254798 6,0\H,5,1.082879062,4,119.9767859,3,-179.6506249,0\H,4,1.08273213,3,11 9.8493061,2,-179.4590179,0\H,3,1.084848018,2,120.078324,7,-178.7075962 ,0\N,1,1.485664283,2,110.9047938,3,101.3909964,0\C,13,1.295084316,1,12 6.0591815,2,128.8008203,0\C,14,1.433449534,13,127.0287464,1,-178.54034 09,0\C,15,1.407622445,14,117.0078423,13,-179.4890548,0\C,16,1.38488721 2,15,120.2836529,14,179.8506981,0\C,17,1.391489428,16,119.6271258,15,0 .06997607,0\C,18,1.398641458,17,120.6730507,16,-0.00405855,0\C,19,1.37 9917593,18,120.057468,17,-0.05786594,0\H,20,1.083993265,19,118.833692, 18,179.9456488,0\H,19,1.082241505,18,119.9540468,17,179.9484737,0\H,18 ,1.083097063,17,119.78539,16,179.9881201,0\H,17,1.082122281,16,120.087 872,15,-179.9481174,0\H,16,1.083817195,15,119.6976608,20,179.9933802,0 \H,14,1.086372488,13,115.3651931,1,1.51950345,0\H,13,1.01605072,1,114. 8511349,2,-48.55329449,0\H,1,1.090186293,2,112.3926454,3,-139.0545963, 0\H,1,1.091589706,2,110.9487574,3,-17.62026706,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-596.6132801\RMSD=7.443e-09\Dipole=-0.1673941,-0.553 5141,-1.4834317\Quadrupole=-7.6059187,0.7014268,6.904492,4.7258982,10. 8966853,13.5103008\PG=C01 [X(C14H14N1)]\\@ The archive entry for this job was punched. Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 24 minutes 44.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.9 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 14 10:46:56 2025.