Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262353/Gau-212543.inp" -scrdir="/scratch/webmo-1704971/262353/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 212545. 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 25-May-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; ---------------------------------------- C12H15(+1) 1-phenyl-cyclohexyl cation Cs ---------------------------------------- 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 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 C 2 B13 3 A12 4 D11 0 C 14 B14 2 A13 3 D12 0 C 15 B15 14 A14 2 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 16 B19 17 A18 1 D17 0 H 16 B20 17 A19 1 D18 0 H 15 B21 16 A20 17 D19 0 H 15 B22 16 A21 17 D20 0 H 14 B23 15 A22 16 D21 0 H 14 B24 15 A23 16 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.48362 B2 1.41789 B3 1.42613 B4 1.37687 B5 1.39725 B6 1.39725 B7 1.42613 B8 1.07934 B9 1.08217 B10 1.08365 B11 1.08217 B12 1.07934 B13 1.48362 B14 1.56753 B15 1.52538 B16 1.56753 B17 1.09357 B18 1.09095 B19 1.09304 B20 1.09456 B21 1.09357 B22 1.09095 B23 1.09537 B24 1.08487 B25 1.08487 B26 1.09537 A1 123.52841 A2 121.23662 A3 121.02102 A4 119.87099 A5 120.68762 A6 117.52672 A7 120.37827 A8 120.07627 A9 119.65592 A10 120.05231 A11 118.60059 A12 123.52841 A13 109.10514 A14 111.25478 A15 109.10514 A16 108.78487 A17 107.3402 A18 109.60833 A19 109.74114 A20 110.65484 A21 111.5826 A22 107.40673 A23 110.0242 A24 114.18715 A25 108.06995 D1 -2.65898 D2 179.60505 D3 0.22511 D4 0.02552 D5 -0.45844 D6 -179.40853 D7 -179.98982 D8 179.75906 D9 -179.73925 D10 -179.64417 D11 -177.40687 D12 114.64443 D13 55.6279 D14 -114.64443 D15 66.51822 D16 -177.96731 D17 174.58918 D18 -68.65471 D19 67.96038 D20 -172.94943 D21 -61.28314 D22 -178.37543 D23 8.91677 D24 128.86634 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 1.483624 3 6 0 1.181969 0.000000 2.266795 4 6 0 2.471270 -0.056569 1.659888 5 6 0 3.616376 -0.048204 2.424372 6 6 0 3.522820 0.011776 3.817193 7 6 0 2.276432 0.063060 4.446626 8 6 0 1.125630 0.055169 3.690739 9 1 0 0.173753 0.089558 4.198413 10 1 0 2.215858 0.105047 5.526281 11 1 0 4.426222 0.014216 4.415651 12 1 0 4.586966 -0.091842 1.947783 13 1 0 2.567262 -0.109191 0.586108 14 6 0 -1.363389 0.113212 2.057639 15 6 0 -2.008354 1.461753 1.585829 16 6 0 -2.011566 1.570672 0.064344 17 6 0 -0.617635 1.346272 -0.513057 18 1 0 0.050398 2.167399 -0.238507 19 1 0 -0.637286 1.300525 -1.602869 20 1 0 -2.376891 2.557304 -0.232004 21 1 0 -2.708465 0.839443 -0.357188 22 1 0 -1.453270 2.292259 2.030842 23 1 0 -3.019845 1.498365 1.992911 24 1 0 -1.972171 -0.701298 1.650471 25 1 0 -1.397248 0.043813 3.139760 26 1 0 0.977673 -0.153393 -0.444492 27 1 0 -0.653447 -0.810800 -0.339758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483624 0.000000 3 C 2.556445 1.417889 0.000000 4 C 2.977516 2.478194 1.426125 0.000000 5 C 4.354087 3.737045 2.439977 1.376871 0.000000 6 C 5.194359 4.225630 2.807749 2.400915 1.397247 7 C 4.995859 3.737045 2.439977 2.796102 2.428444 8 C 3.858969 2.478194 1.426125 2.438768 2.796102 9 H 4.202961 2.721818 2.180749 3.426959 3.875287 10 H 5.954901 4.611306 3.421141 3.878189 3.406872 11 H 6.252169 5.309278 3.891396 3.379509 2.150568 12 H 4.984231 4.611306 3.421141 2.135486 1.082168 13 H 2.635580 2.721818 2.180749 1.079345 2.117444 14 C 2.470936 1.483624 2.556445 3.858969 4.995859 15 C 2.947043 2.486092 3.574717 4.730520 5.883936 16 C 2.552949 2.920234 4.185268 5.028866 6.313812 17 C 1.567529 2.486092 3.574717 4.028769 5.338529 18 H 2.181065 2.768735 3.500658 3.796123 4.971520 19 H 2.160252 3.409390 4.469380 4.706422 6.010938 20 H 3.499034 3.890089 5.044729 5.823766 7.054378 21 H 2.857977 3.380686 4.767120 5.630372 6.966247 22 H 3.389803 2.768735 3.500658 4.588748 5.597672 23 H 3.916154 3.409390 4.469380 5.716736 6.827698 24 H 2.665582 2.099789 3.289418 4.489981 5.679551 25 H 3.436904 2.167258 2.723297 4.143130 5.065241 26 H 1.084872 2.167258 2.723297 2.582367 3.899256 27 H 1.095366 2.099789 3.289418 3.785671 5.143283 6 7 8 9 10 6 C 0.000000 7 C 1.397247 0.000000 8 C 2.400915 1.376871 0.000000 9 H 3.371592 2.117444 1.079345 0.000000 10 H 2.153563 1.082168 2.135486 2.435911 0.000000 11 H 1.083648 2.150568 3.379509 4.258681 2.475370 12 H 2.153563 3.406872 3.878189 4.957286 4.297274 13 H 3.371592 3.875287 3.426959 4.337872 4.957286 14 C 5.194359 4.354087 2.977516 2.635580 4.984231 15 C 6.138021 5.338529 4.028769 3.670164 5.933951 16 C 6.866110 6.313812 5.028866 4.905084 7.060590 17 C 6.138021 5.883936 4.730520 4.939997 6.785493 18 H 5.757875 5.597672 4.588748 4.900908 6.494250 19 H 6.953016 6.827698 5.716736 5.981564 7.771382 20 H 7.594886 7.054378 5.823766 5.676632 7.763038 21 H 7.545820 6.966247 5.630372 5.442703 7.707367 22 H 5.757875 4.971520 3.796123 3.492486 5.519464 23 H 6.953016 6.010938 4.706422 4.128929 6.468279 24 H 5.949629 5.143283 3.785671 3.423807 5.762958 25 H 4.966589 3.899256 2.582367 1.894963 4.330562 26 H 4.966589 5.065241 4.143130 4.718250 6.103280 27 H 5.949629 5.679551 4.489981 4.699990 6.594097 11 12 13 14 15 11 H 0.000000 12 H 2.475370 0.000000 13 H 4.258681 2.435911 0.000000 14 C 6.252169 5.954901 4.202961 0.000000 15 C 7.176840 6.785493 4.939997 1.567529 0.000000 16 C 7.924743 7.060590 4.905084 2.552949 1.525382 17 C 7.176840 5.933951 3.670164 2.947043 2.520468 18 H 6.741307 5.519464 3.492486 3.389803 2.839824 19 H 7.969711 6.468279 4.128929 3.916154 3.474712 20 H 8.622664 7.763038 5.676632 3.499034 2.154198 21 H 8.623500 7.707367 5.442703 2.857977 2.157021 22 H 6.741307 6.494250 4.900908 2.181065 1.093570 23 H 7.969711 7.771382 5.981564 2.160252 1.090949 24 H 7.006969 6.594097 4.699990 1.095366 2.164319 25 H 5.961676 6.103280 4.718250 1.084872 2.190594 26 H 5.961676 4.330562 1.894963 3.436904 3.955662 27 H 7.006969 5.762958 3.423807 2.665582 3.272333 16 17 18 19 20 16 C 0.000000 17 C 1.525382 0.000000 18 H 2.167833 1.093570 0.000000 19 H 2.177436 1.090949 1.756663 0.000000 20 H 1.093036 2.154198 2.458414 2.546564 0.000000 21 H 1.094556 2.157021 3.064127 2.460508 1.754041 22 H 2.167833 2.839824 2.725170 3.853988 2.458414 23 H 2.177436 3.474712 3.853988 4.318028 2.546564 24 H 2.771136 3.272333 3.986031 4.046410 3.784970 25 H 3.488104 3.955662 4.244759 4.964816 4.318116 26 H 3.488104 2.190594 2.507657 2.462480 4.318116 27 H 2.771136 2.164319 3.061915 2.460367 3.784970 21 22 23 24 25 21 H 0.000000 22 H 3.064127 0.000000 23 H 2.460508 1.756663 0.000000 24 H 2.635660 3.061915 2.460367 0.000000 25 H 3.818502 2.507657 2.462480 1.761735 0.000000 26 H 3.818502 4.244759 4.964816 3.659324 4.304184 27 H 2.635660 3.986031 4.046410 2.389986 3.659324 26 27 26 H 0.000000 27 H 1.761735 0.000000 Stoichiometry C12H15(1+) Framework group CS[SG(C4H3),X(C8H12)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350379 1.497560 1.235468 2 6 0 0.411886 0.678429 -0.000000 3 6 0 0.420265 -0.739435 0.000000 4 6 0 0.425336 -1.478969 1.219384 5 6 0 0.425336 -2.855830 1.214222 6 6 0 0.425069 -3.547180 0.000000 7 6 0 0.425336 -2.855830 -1.214222 8 6 0 0.425336 -1.478969 -1.219384 9 1 0 0.431430 -0.965842 -2.168936 10 1 0 0.429388 -3.401668 -2.148637 11 1 0 0.429030 -4.630821 0.000000 12 1 0 0.429388 -3.401668 2.148637 13 1 0 0.431430 -0.965842 2.168936 14 6 0 0.350379 1.497560 -1.235468 15 6 0 -1.003138 2.287830 -1.260234 16 6 0 -1.174952 3.129900 -0.000000 17 6 0 -1.003138 2.287830 1.260234 18 1 0 -1.825621 1.574429 1.362585 19 1 0 -1.002220 2.906186 2.159014 20 1 0 -2.165371 3.592282 -0.000000 21 1 0 -0.447776 3.947988 -0.000000 22 1 0 -1.825621 1.574429 -1.362585 23 1 0 -1.002220 2.906186 -2.159014 24 1 0 1.159546 2.234742 -1.194993 25 1 0 0.465255 0.928744 -2.152092 26 1 0 0.465255 0.928744 2.152092 27 1 0 1.159546 2.234742 1.194993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2057895 0.5656305 0.4839488 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 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 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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 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 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 **** There are 251 symmetry adapted cartesian basis functions of A' symmetry. There are 187 symmetry adapted cartesian basis functions of A" symmetry. There are 235 symmetry adapted basis functions of A' symmetry. There are 179 symmetry adapted basis functions of A" symmetry. 414 basis functions, 624 primitive gaussians, 438 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 668.7823007573 Hartrees. NAtoms= 27 NActive= 27 NUniq= 17 SFac= 2.52D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 414 RedAO= T EigKep= 1.01D-06 NBF= 235 179 NBsUse= 413 1.00D-06 EigRej= 7.15D-07 NBFU= 235 178 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. 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) = -466.186803124 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0046 ********************************************************************** 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.41658 -10.36610 -10.35776 -10.35774 -10.35728 Alpha occ. eigenvalues -- -10.33960 -10.33958 -10.33833 -10.33831 -10.32152 Alpha occ. eigenvalues -- -10.32152 -10.30399 -1.04815 -1.00962 -0.94383 Alpha occ. eigenvalues -- -0.92753 -0.90719 -0.88931 -0.80608 -0.79214 Alpha occ. eigenvalues -- -0.76124 -0.74111 -0.71418 -0.68791 -0.64405 Alpha occ. eigenvalues -- -0.63918 -0.62132 -0.60156 -0.59254 -0.59103 Alpha occ. eigenvalues -- -0.58837 -0.56108 -0.56001 -0.54225 -0.53059 Alpha occ. eigenvalues -- -0.52505 -0.51275 -0.50466 -0.48455 -0.47443 Alpha occ. eigenvalues -- -0.46912 -0.44145 -0.42943 Alpha virt. eigenvalues -- -0.28601 -0.17797 -0.15322 -0.12404 -0.10348 Alpha virt. eigenvalues -- -0.10252 -0.09779 -0.08790 -0.08373 -0.07787 Alpha virt. eigenvalues -- -0.06639 -0.06545 -0.05610 -0.05410 -0.05326 Alpha virt. eigenvalues -- -0.04233 -0.03413 -0.03343 -0.03172 -0.02216 Alpha virt. eigenvalues -- -0.01876 -0.01630 -0.01285 0.00296 0.00301 Alpha virt. eigenvalues -- 0.00627 0.01084 0.01501 0.01617 0.02915 Alpha virt. eigenvalues -- 0.03092 0.03975 0.04118 0.04240 0.04547 Alpha virt. eigenvalues -- 0.05134 0.05233 0.05567 0.05591 0.06271 Alpha virt. eigenvalues -- 0.06570 0.06887 0.06990 0.07908 0.08252 Alpha virt. eigenvalues -- 0.08344 0.09385 0.09628 0.09744 0.09980 Alpha virt. eigenvalues -- 0.10208 0.11168 0.11713 0.11844 0.12286 Alpha virt. eigenvalues -- 0.12848 0.12931 0.13141 0.13511 0.13998 Alpha virt. eigenvalues -- 0.14583 0.15444 0.16050 0.16449 0.16962 Alpha virt. eigenvalues -- 0.17957 0.18250 0.19127 0.19452 0.19674 Alpha virt. eigenvalues -- 0.20152 0.22095 0.22341 0.23151 0.23670 Alpha virt. eigenvalues -- 0.25178 0.26342 0.28976 0.30412 0.30607 Alpha virt. eigenvalues -- 0.30761 0.31412 0.32728 0.33238 0.34894 Alpha virt. eigenvalues -- 0.35774 0.36392 0.36919 0.38123 0.38540 Alpha virt. eigenvalues -- 0.38935 0.39932 0.40416 0.40821 0.41433 Alpha virt. eigenvalues -- 0.42473 0.43315 0.43992 0.44118 0.44973 Alpha virt. eigenvalues -- 0.46325 0.46404 0.47706 0.48243 0.48521 Alpha virt. eigenvalues -- 0.49003 0.50014 0.50698 0.50787 0.51363 Alpha virt. eigenvalues -- 0.51382 0.52767 0.53630 0.54622 0.54850 Alpha virt. eigenvalues -- 0.56031 0.56178 0.56573 0.57371 0.58160 Alpha virt. eigenvalues -- 0.59568 0.60449 0.60903 0.61242 0.61313 Alpha virt. eigenvalues -- 0.61572 0.62902 0.63869 0.64271 0.65456 Alpha virt. eigenvalues -- 0.66437 0.66608 0.66749 0.67756 0.68699 Alpha virt. eigenvalues -- 0.69263 0.69778 0.70176 0.70857 0.73283 Alpha virt. eigenvalues -- 0.73740 0.76246 0.77031 0.79580 0.80182 Alpha virt. eigenvalues -- 0.80951 0.81942 0.84827 0.85574 0.88547 Alpha virt. eigenvalues -- 0.90430 0.91371 0.93106 0.94021 0.94550 Alpha virt. eigenvalues -- 0.96055 0.98896 0.99061 1.00276 1.01022 Alpha virt. eigenvalues -- 1.06300 1.06682 1.08225 1.08449 1.11065 Alpha virt. eigenvalues -- 1.11643 1.12465 1.12795 1.13225 1.14401 Alpha virt. eigenvalues -- 1.15539 1.16744 1.17533 1.18822 1.19497 Alpha virt. eigenvalues -- 1.20007 1.20198 1.21705 1.22211 1.23570 Alpha virt. eigenvalues -- 1.26272 1.26550 1.27531 1.28058 1.28863 Alpha virt. eigenvalues -- 1.30195 1.30202 1.33576 1.34301 1.36770 Alpha virt. eigenvalues -- 1.37800 1.39339 1.40547 1.42737 1.45478 Alpha virt. eigenvalues -- 1.46641 1.48455 1.52765 1.52975 1.59501 Alpha virt. eigenvalues -- 1.60108 1.61619 1.62508 1.64363 1.65000 Alpha virt. eigenvalues -- 1.66086 1.69690 1.72916 1.74824 1.77452 Alpha virt. eigenvalues -- 1.77574 1.78897 1.80694 1.84062 1.85537 Alpha virt. eigenvalues -- 1.87513 1.92436 1.97785 2.00966 2.03732 Alpha virt. eigenvalues -- 2.04356 2.06674 2.08045 2.08449 2.10720 Alpha virt. eigenvalues -- 2.16330 2.16890 2.18366 2.18630 2.19522 Alpha virt. eigenvalues -- 2.20126 2.22053 2.22120 2.24010 2.25188 Alpha virt. eigenvalues -- 2.28853 2.36087 2.38566 2.39825 2.41751 Alpha virt. eigenvalues -- 2.42486 2.47058 2.49140 2.49680 2.50732 Alpha virt. eigenvalues -- 2.51962 2.57409 2.58012 2.60927 2.61516 Alpha virt. eigenvalues -- 2.61756 2.63288 2.65779 2.66798 2.67088 Alpha virt. eigenvalues -- 2.67371 2.67730 2.68309 2.70181 2.70730 Alpha virt. eigenvalues -- 2.73101 2.74110 2.79363 2.79724 2.80790 Alpha virt. eigenvalues -- 2.81783 2.82517 2.85483 2.86641 2.88764 Alpha virt. eigenvalues -- 2.92223 2.93924 2.94376 2.94637 3.01441 Alpha virt. eigenvalues -- 3.02025 3.03550 3.06784 3.10075 3.12010 Alpha virt. eigenvalues -- 3.12558 3.13736 3.15212 3.15823 3.16403 Alpha virt. eigenvalues -- 3.17847 3.19253 3.20255 3.21243 3.24693 Alpha virt. eigenvalues -- 3.25327 3.25858 3.27974 3.28997 3.31342 Alpha virt. eigenvalues -- 3.31831 3.32309 3.35898 3.36171 3.37136 Alpha virt. eigenvalues -- 3.39469 3.39569 3.40031 3.41144 3.41913 Alpha virt. eigenvalues -- 3.43102 3.44134 3.46768 3.47273 3.48598 Alpha virt. eigenvalues -- 3.49241 3.49295 3.50633 3.51167 3.52556 Alpha virt. eigenvalues -- 3.52792 3.55522 3.56741 3.56972 3.57715 Alpha virt. eigenvalues -- 3.57795 3.59404 3.60550 3.62726 3.63843 Alpha virt. eigenvalues -- 3.66240 3.66391 3.71718 3.71890 3.74468 Alpha virt. eigenvalues -- 3.75400 3.77446 3.78073 3.78766 3.79651 Alpha virt. eigenvalues -- 3.82750 3.87235 3.91075 3.94020 4.02740 Alpha virt. eigenvalues -- 4.08747 4.09291 4.10340 4.12291 4.17011 Alpha virt. eigenvalues -- 4.17512 4.18439 4.28342 4.29774 4.33607 Alpha virt. eigenvalues -- 4.39030 4.42000 4.44264 4.49880 4.56533 Alpha virt. eigenvalues -- 4.63898 4.89560 5.11374 23.49900 23.69098 Alpha virt. eigenvalues -- 23.78320 23.82503 23.84015 23.84944 23.85317 Alpha virt. eigenvalues -- 23.87286 23.92559 23.93999 24.04842 24.05267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.41658 -10.36610 -10.35776 -10.35774 -10.35728 1 1 C 1S 0.00113 -0.00015 -0.00023 -0.00020 -0.00001 2 2S 0.00088 -0.00006 -0.00009 -0.00009 -0.00000 3 2PX 0.00000 -0.00001 0.00002 0.00000 0.00001 4 2PY -0.00018 -0.00015 0.00002 -0.00016 -0.00001 5 2PZ -0.00039 -0.00003 -0.00016 -0.00008 -0.00001 6 3S 0.00064 -0.00055 -0.00105 -0.00048 -0.00002 7 3PX 0.00017 -0.00005 -0.00019 -0.00004 -0.00005 8 3PY -0.00005 0.00093 0.00045 0.00095 0.00004 9 3PZ 0.00073 0.00050 0.00169 0.00069 0.00007 10 4S 0.00677 0.00211 -0.00202 -0.00171 0.00077 11 4PX -0.00019 0.00019 0.00040 0.00015 -0.00042 12 4PY 0.00103 0.00069 -0.00290 0.00132 0.00114 13 4PZ -0.00020 -0.00264 0.00333 -0.00127 -0.00127 14 5S -0.00363 0.00798 0.00292 0.00017 0.01069 15 5PX -0.00205 0.00145 0.00104 0.00005 0.00054 16 5PY 0.00364 -0.00126 -0.00292 0.00020 0.00215 17 5PZ 0.00267 -0.00185 0.00130 0.00014 -0.00408 18 6D 0 0.00005 -0.00009 -0.00005 -0.00006 -0.00002 19 6D+1 0.00002 0.00001 0.00002 0.00001 -0.00000 20 6D-1 0.00003 -0.00006 -0.00009 -0.00006 -0.00000 21 6D+2 -0.00000 0.00009 0.00008 0.00003 -0.00001 22 6D-2 0.00003 -0.00004 -0.00000 -0.00003 -0.00000 23 7D 0 -0.00128 0.00184 -0.00093 0.00044 0.00025 24 7D+1 -0.00008 0.00001 0.00021 0.00005 0.00003 25 7D-1 -0.00149 -0.00141 -0.00054 -0.00054 -0.00013 26 7D+2 0.00001 0.00034 -0.00097 0.00044 0.00016 27 7D-2 0.00009 0.00027 -0.00012 0.00028 -0.00004 28 2 C 1S 0.56297 -0.00274 0.00000 0.00017 0.00001 29 2S 0.46315 -0.00223 0.00000 0.00031 0.00002 30 2PX 0.00008 -0.00001 0.00000 0.00000 -0.00000 31 2PY 0.00019 -0.00063 0.00000 -0.00012 -0.00003 32 2PZ 0.00000 0.00000 0.00011 0.00000 0.00000 33 3S 0.02365 0.00094 0.00000 -0.00262 -0.00016 34 3PX -0.00055 0.00007 0.00000 -0.00001 0.00002 35 3PY -0.00290 0.00102 0.00000 0.00123 0.00012 36 3PZ 0.00000 0.00000 -0.00093 0.00000 0.00000 37 4S -0.01905 0.00870 0.00000 0.02630 0.00735 38 4PX 0.00161 -0.00035 0.00000 0.00011 0.00012 39 4PY -0.00289 -0.01117 0.00000 -0.01432 -0.00697 40 4PZ 0.00000 0.00000 -0.00438 0.00000 0.00000 41 5S 0.07697 -0.04055 0.00000 0.05500 0.12376 42 5PX -0.00375 -0.00419 0.00000 -0.00222 -0.00139 43 5PY -0.00726 0.00336 0.00000 -0.00878 -0.04744 44 5PZ 0.00000 0.00000 -0.01278 0.00000 0.00000 45 6D 0 0.00017 -0.00020 0.00000 -0.00010 0.00000 46 6D+1 0.00000 0.00000 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-0.00154 0.00144 0.01803 0.01577 -0.00093 88 3PX 0.00002 0.00001 -0.00000 -0.00000 0.00001 89 3PY -0.00144 -0.00120 -0.00025 -0.00049 0.00143 90 3PZ 0.00102 0.00139 -0.00277 0.00017 0.00078 91 4S 0.00192 0.00341 -0.01341 -0.01018 -0.00234 92 4PX 0.00027 -0.00003 -0.00000 0.00006 -0.00002 93 4PY -0.00226 -0.00277 -0.00217 0.00408 0.00485 94 4PZ -0.00410 -0.00067 0.00270 0.01074 0.00263 95 5S -0.01038 -0.03951 0.00711 -0.01910 -0.03241 96 5PX 0.00042 -0.00011 0.00005 -0.00035 0.00019 97 5PY 0.00293 -0.00745 -0.00234 0.00101 0.00139 98 5PZ -0.00052 0.00919 -0.00640 0.00380 0.01081 99 6D 0 -0.00012 0.00002 0.00039 0.00039 0.00001 100 6D+1 0.00001 -0.00000 0.00001 0.00001 -0.00000 101 6D-1 -0.00001 -0.00004 -0.00018 0.00007 0.00009 102 6D+2 0.00008 -0.00002 -0.00077 -0.00057 0.00018 103 6D-2 -0.00000 0.00000 -0.00000 0.00001 0.00000 104 7D 0 0.00342 -0.00135 0.00205 -0.00179 0.00160 105 7D+1 -0.00009 -0.00001 0.00002 -0.00001 0.00001 106 7D-1 0.00528 0.00491 0.00026 -0.00084 -0.00207 107 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4PZ 0.01506 241 13 H 1S 0.28015 242 2S 0.52035 243 3S 0.05171 244 4PX 0.00553 245 4PY 0.00731 246 4PZ 0.01602 247 14 C 1S 1.10319 248 2S 0.88518 249 2PX 0.21385 250 2PY 0.22235 251 2PZ 0.22023 252 3S 0.75145 253 3PX 0.50339 254 3PY 0.50450 255 3PZ 0.49260 256 4S 0.39970 257 4PX 0.29709 258 4PY 0.25844 259 4PZ 0.22782 260 5S 0.14583 261 5PX -0.02201 262 5PY 0.00747 263 5PZ -0.01142 264 6D 0 0.00362 265 6D+1 0.00082 266 6D-1 0.00462 267 6D+2 0.00145 268 6D-2 0.00327 269 7D 0 0.01576 270 7D+1 0.01701 271 7D-1 0.01670 272 7D+2 0.01537 273 7D-2 0.01449 274 15 C 1S 1.10326 275 2S 0.88533 276 2PX 0.20247 277 2PY 0.21677 278 2PZ 0.22594 279 3S 0.75302 280 3PX 0.47291 281 3PY 0.49023 282 3PZ 0.51275 283 4S 0.42195 284 4PX 0.24931 285 4PY 0.26226 286 4PZ 0.27474 287 5S 0.13733 288 5PX -0.01369 289 5PY 0.00415 290 5PZ -0.00670 291 6D 0 0.00349 292 6D+1 0.00087 293 6D-1 0.00382 294 6D+2 0.00144 295 6D-2 0.00423 296 7D 0 0.01829 297 7D+1 0.01565 298 7D-1 0.01555 299 7D+2 0.01333 300 7D-2 0.02295 301 16 C 1S 1.10318 302 2S 0.88539 303 2PX 0.22865 304 2PY 0.21693 305 2PZ 0.20814 306 3S 0.74641 307 3PX 0.50142 308 3PY 0.49586 309 3PZ 0.49652 310 4S 0.41051 311 4PX 0.30010 312 4PY 0.26932 313 4PZ 0.20459 314 5S 0.09039 315 5PX 0.02450 316 5PY -0.04140 317 5PZ -0.04237 318 6D 0 0.00394 319 6D+1 0.00097 320 6D-1 0.00407 321 6D+2 0.00146 322 6D-2 0.00385 323 7D 0 0.02901 324 7D+1 0.01513 325 7D-1 0.01875 326 7D+2 0.00604 327 7D-2 0.01531 328 17 C 1S 1.10326 329 2S 0.88533 330 2PX 0.20247 331 2PY 0.21677 332 2PZ 0.22594 333 3S 0.75302 334 3PX 0.47291 335 3PY 0.49023 336 3PZ 0.51275 337 4S 0.42195 338 4PX 0.24931 339 4PY 0.26226 340 4PZ 0.27474 341 5S 0.13733 342 5PX -0.01369 343 5PY 0.00415 344 5PZ -0.00670 345 6D 0 0.00349 346 6D+1 0.00087 347 6D-1 0.00382 348 6D+2 0.00144 349 6D-2 0.00423 350 7D 0 0.01829 351 7D+1 0.01565 352 7D-1 0.01555 353 7D+2 0.01333 354 7D-2 0.02295 355 18 H 1S 0.28031 356 2S 0.49989 357 3S 0.05627 358 4PX 0.01119 359 4PY 0.00866 360 4PZ 0.00501 361 19 H 1S 0.27914 362 2S 0.49673 363 3S 0.04801 364 4PX 0.00443 365 4PY 0.00803 366 4PZ 0.01297 367 20 H 1S 0.27813 368 2S 0.49564 369 3S 0.04938 370 4PX 0.01375 371 4PY 0.00733 372 4PZ 0.00422 373 21 H 1S 0.28030 374 2S 0.50045 375 3S 0.05778 376 4PX 0.00890 377 4PY 0.01170 378 4PZ 0.00408 379 22 H 1S 0.28031 380 2S 0.49989 381 3S 0.05627 382 4PX 0.01119 383 4PY 0.00866 384 4PZ 0.00501 385 23 H 1S 0.27914 386 2S 0.49673 387 3S 0.04801 388 4PX 0.00443 389 4PY 0.00803 390 4PZ 0.01297 391 24 H 1S 0.27458 392 2S 0.49350 393 3S 0.03276 394 4PX 0.01131 395 4PY 0.00964 396 4PZ 0.00448 397 25 H 1S 0.28206 398 2S 0.51186 399 3S 0.04809 400 4PX 0.00532 401 4PY 0.00771 402 4PZ 0.01382 403 26 H 1S 0.28206 404 2S 0.51186 405 3S 0.04809 406 4PX 0.00532 407 4PY 0.00771 408 4PZ 0.01382 409 27 H 1S 0.27458 410 2S 0.49350 411 3S 0.03276 412 4PX 0.01131 413 4PY 0.00964 414 4PZ 0.00448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.452853 -0.608063 0.500112 0.261700 -0.029820 -0.009454 2 C -0.608063 9.557225 -3.698873 0.128274 0.120063 -0.138820 3 C 0.500112 -3.698873 8.850008 0.071192 -0.027919 -0.208627 4 C 0.261700 0.128274 0.071192 5.781401 -0.122634 0.250950 5 C -0.029820 0.120063 -0.027919 -0.122634 5.869282 0.222515 6 C -0.009454 -0.138820 -0.208627 0.250950 0.222515 5.010731 7 C -0.010799 0.120063 -0.027919 -0.379016 0.341943 0.222515 8 C -0.474110 0.128274 0.071192 0.191816 -0.379016 0.250950 9 H -0.001331 -0.000235 -0.056009 0.016009 -0.006279 0.016364 10 H 0.000343 -0.002688 0.022706 -0.003592 0.016229 -0.057754 11 H 0.000078 0.004798 -0.005171 0.025654 -0.071628 0.438535 12 H 0.001047 -0.002688 0.022706 -0.029650 0.404184 -0.057754 13 H -0.003037 -0.000235 -0.056009 0.438901 -0.069664 0.016364 14 C -0.665030 -0.608063 0.500112 -0.474110 -0.010799 -0.009454 15 C 0.087305 -0.023317 0.082233 0.030349 0.013298 -0.001833 16 C 0.093646 -0.034899 -0.151149 -0.013460 -0.009771 0.000542 17 C 0.059330 -0.023317 0.082233 -0.031995 0.011537 -0.001833 18 H -0.093240 0.056590 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-0.069664 0.404184 -0.071628 0.016229 8 C -0.122634 5.781401 0.438901 -0.029650 0.025654 -0.003592 9 H -0.069664 0.438901 0.543521 -0.005232 -0.000317 0.000078 10 H 0.404184 -0.029650 -0.005232 0.526235 -0.004327 -0.000269 11 H -0.071628 0.025654 -0.000317 -0.004327 0.518753 -0.004327 12 H 0.016229 -0.003592 0.000078 -0.000269 -0.004327 0.526235 13 H -0.006279 0.016009 -0.000371 0.000078 -0.000317 -0.005232 14 C -0.029820 0.261700 -0.003037 0.001047 0.000078 0.000343 15 C 0.011537 -0.031995 0.002491 0.000077 -0.000036 -0.000013 16 C -0.009771 -0.013460 -0.000108 0.000003 0.000003 0.000003 17 C 0.013298 0.030349 -0.000444 -0.000013 -0.000036 0.000077 18 H 0.001081 0.004295 -0.000002 -0.000000 -0.000000 0.000001 19 H -0.000132 -0.002352 0.000000 0.000000 0.000000 -0.000000 20 H -0.000307 -0.000389 -0.000002 -0.000000 -0.000000 -0.000000 21 H 0.000158 0.001869 -0.000007 0.000000 -0.000000 0.000000 22 H 0.004391 0.004146 -0.000128 0.000001 -0.000000 -0.000000 23 H 0.000086 0.000314 0.000073 -0.000000 0.000000 0.000000 24 H 0.001757 0.020952 -0.000002 -0.000002 -0.000000 -0.000000 25 H 0.021915 -0.005815 0.006772 0.000052 -0.000001 0.000000 26 H 0.000499 -0.008072 0.000048 0.000000 -0.000001 0.000052 27 H -0.000497 0.002452 -0.000021 -0.000000 -0.000000 -0.000002 13 14 15 16 17 18 1 C -0.003037 -0.665030 0.087305 0.093646 0.059330 -0.093240 2 C -0.000235 -0.608063 -0.023317 -0.034899 -0.023317 0.056590 3 C -0.056009 0.500112 0.082233 -0.151149 0.082233 -0.013587 4 C 0.438901 -0.474110 0.030349 -0.013460 -0.031995 0.004146 5 C -0.069664 -0.010799 0.013298 -0.009771 0.011537 0.004391 6 C 0.016364 -0.009454 -0.001833 0.000542 -0.001833 0.000108 7 C -0.006279 -0.029820 0.011537 -0.009771 0.013298 0.001081 8 C 0.016009 0.261700 -0.031995 -0.013460 0.030349 0.004295 9 H -0.000371 -0.003037 0.002491 -0.000108 -0.000444 -0.000002 10 H 0.000078 0.001047 0.000077 0.000003 -0.000013 -0.000000 11 H -0.000317 0.000078 -0.000036 0.000003 -0.000036 -0.000000 12 H -0.005232 0.000343 -0.000013 0.000003 0.000077 0.000001 13 H 0.543521 -0.001331 -0.000444 -0.000108 0.002491 -0.000128 14 C -0.001331 6.452853 0.059330 0.093646 0.087305 -0.004582 15 C -0.000444 0.059330 5.227706 0.120513 -0.041384 0.005066 16 C -0.000108 0.093646 0.120513 5.343191 0.120513 -0.056009 17 C 0.002491 0.087305 -0.041384 0.120513 5.227706 0.443631 18 H -0.000128 -0.004582 0.005066 -0.056009 0.443631 0.541302 19 H 0.000073 -0.003358 0.005396 -0.040489 0.436236 -0.030408 20 H -0.000002 0.012845 -0.047149 0.449549 -0.047149 -0.006162 21 H -0.000007 -0.020242 -0.035616 0.420274 -0.035616 0.005820 22 H -0.000002 -0.093240 0.443631 -0.056009 0.005066 -0.001059 23 H 0.000000 -0.000634 0.436236 -0.040489 0.005396 -0.000190 24 H -0.000021 0.395356 -0.052563 -0.017567 0.017745 -0.000475 25 H 0.000048 0.393806 -0.014508 0.007821 -0.002387 -0.000017 26 H 0.006772 0.025906 -0.002387 0.007821 -0.014508 -0.004550 27 H -0.000002 -0.067878 0.017745 -0.017567 -0.052563 0.005298 19 20 21 22 23 24 1 C -0.000634 0.012845 -0.020242 -0.004582 -0.003358 -0.067878 2 C -0.028541 -0.013620 0.031926 0.056590 -0.028541 0.022077 3 C 0.001718 -0.000032 0.001757 -0.013587 0.001718 0.027820 4 C 0.000314 -0.000389 0.001869 0.004295 -0.002352 0.002452 5 C 0.000086 -0.000307 0.000158 0.001081 -0.000132 -0.000497 6 C -0.000016 0.000051 0.000024 0.000108 -0.000016 0.000795 7 C -0.000132 -0.000307 0.000158 0.004391 0.000086 0.001757 8 C -0.002352 -0.000389 0.001869 0.004146 0.000314 0.020952 9 H 0.000000 -0.000002 -0.000007 -0.000128 0.000073 -0.000002 10 H 0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000002 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000073 -0.000002 -0.000007 -0.000002 0.000000 -0.000021 14 C -0.003358 0.012845 -0.020242 -0.093240 -0.000634 0.395356 15 C 0.005396 -0.047149 -0.035616 0.443631 0.436236 -0.052563 16 C -0.040489 0.449549 0.420274 -0.056009 -0.040489 -0.017567 17 C 0.436236 -0.047149 -0.035616 0.005066 0.005396 0.017745 18 H -0.030408 -0.006162 0.005820 -0.001059 -0.000190 -0.000475 19 H 0.532829 -0.002732 -0.007110 -0.000190 -0.000193 -0.000152 20 H -0.002732 0.531978 -0.031826 -0.006162 -0.002732 0.000277 21 H -0.007110 -0.031826 0.551649 0.005820 -0.007110 -0.000147 22 H -0.000190 -0.006162 0.005820 0.541302 -0.030408 0.005298 23 H -0.000193 -0.002732 -0.007110 -0.030408 0.532829 -0.006034 24 H -0.000152 0.000277 -0.000147 0.005298 -0.006034 0.510668 25 H 0.000098 -0.000208 -0.000025 -0.004550 -0.005111 -0.031485 26 H -0.005111 -0.000208 -0.000025 -0.000017 0.000098 0.000135 27 H -0.006034 0.000277 -0.000147 -0.000475 -0.000152 -0.002238 25 26 27 1 C 0.025906 0.393806 0.395356 2 C 0.000322 0.000322 0.022077 3 C -0.071662 -0.071662 0.027820 4 C -0.008072 -0.005815 0.020952 5 C 0.000499 0.021915 0.001757 6 C -0.002161 -0.002161 0.000795 7 C 0.021915 0.000499 -0.000497 8 C -0.005815 -0.008072 0.002452 9 H 0.006772 0.000048 -0.000021 10 H 0.000052 0.000000 -0.000000 11 H -0.000001 -0.000001 -0.000000 12 H 0.000000 0.000052 -0.000002 13 H 0.000048 0.006772 -0.000002 14 C 0.393806 0.025906 -0.067878 15 C -0.014508 -0.002387 0.017745 16 C 0.007821 0.007821 -0.017567 17 C -0.002387 -0.014508 -0.052563 18 H -0.000017 -0.004550 0.005298 19 H 0.000098 -0.005111 -0.006034 20 H -0.000208 -0.000208 0.000277 21 H -0.000025 -0.000025 -0.000147 22 H -0.004550 -0.000017 -0.000475 23 H -0.005111 0.000098 -0.000152 24 H -0.031485 0.000135 -0.002238 25 H 0.557900 -0.000414 0.000135 26 H -0.000414 0.557900 -0.031485 27 H 0.000135 -0.031485 0.510668 Mulliken charges: 1 1 C -0.292748 2 C 0.963303 3 C 0.138877 4 C -0.159190 5 C -0.300470 6 C 0.058534 7 C -0.300470 8 C -0.159190 9 H 0.118931 10 H 0.132574 11 H 0.144236 12 H 0.132574 13 H 0.118931 14 C -0.292748 15 C -0.291667 16 C -0.196666 17 C -0.291667 18 H 0.138681 19 H 0.150701 20 H 0.151555 21 H 0.136794 22 H 0.138681 23 H 0.150701 24 H 0.173728 25 H 0.131143 26 H 0.131143 27 H 0.173728 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012123 2 C 0.963303 3 C 0.138877 4 C -0.040259 5 C -0.167895 6 C 0.202770 7 C -0.167895 8 C -0.040259 14 C 0.012123 15 C -0.002286 16 C 0.091683 17 C -0.002286 Electronic spatial extent (au): = 2355.8657 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5684 Y= -0.9291 Z= 0.0000 Tot= 1.0892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.6961 YY= -34.2340 ZZ= -56.4761 XY= -4.6273 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2273 YY= 19.2347 ZZ= -3.0073 XY= -4.6273 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2161 YYY= -53.9435 ZZZ= -0.0000 XYY= 3.0054 XXY= 15.3365 XXZ= 0.0000 XZZ= 2.8104 YZZ= -6.6745 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.8686 YYYY= -1782.1811 ZZZZ= -547.0112 XXXY= 228.9353 XXXZ= 0.0000 YYYX= 165.6902 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -420.3358 XXZZ= -154.4008 YYZZ= -401.4108 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 64.3608 N-N= 6.687823007573D+02 E-N=-2.403494491062D+03 KE= 4.640382410201D+02 Symmetry A' KE= 3.015375102657D+02 Symmetry A" KE= 1.625007307544D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.416579 15.956893 2 O -10.366097 15.952141 3 O -10.357763 15.951489 4 O -10.357735 15.952908 5 O -10.357277 15.953352 6 O -10.339596 15.951544 7 O -10.339579 15.952349 8 O -10.338331 15.952863 9 O -10.338311 15.954599 10 O -10.321523 15.956365 11 O -10.321519 15.956610 12 O -10.303989 15.955499 13 O -1.048146 1.463809 14 O -1.009620 1.421173 15 O -0.943827 1.506450 16 O -0.927534 1.573435 17 O -0.907193 1.452961 18 O -0.889311 1.562883 19 O -0.806081 1.544655 20 O -0.792144 1.389808 21 O -0.761242 1.512079 22 O -0.741112 1.410392 23 O -0.714177 1.146080 24 O -0.687907 1.091399 25 O -0.644054 1.256751 26 O -0.639183 1.372255 27 O -0.621322 1.140501 28 O -0.601557 1.179749 29 O -0.592539 1.117163 30 O -0.591034 1.228375 31 O -0.588373 1.156428 32 O -0.561084 1.281484 33 O -0.560006 1.206608 34 O -0.542254 1.022062 35 O -0.530593 1.301988 36 O -0.525050 1.484348 37 O -0.512747 1.399572 38 O -0.504664 1.198679 39 O -0.484552 1.239190 40 O -0.474435 1.161077 41 O -0.469117 1.406632 42 O -0.441451 1.203437 43 O -0.429432 1.141086 44 V -0.286010 1.362089 45 V -0.177971 1.284435 46 V -0.153224 1.386915 47 V -0.124038 0.459641 48 V -0.103482 0.385523 49 V -0.102515 0.384785 50 V -0.097786 0.414745 51 V -0.087903 0.372551 52 V -0.083728 0.387851 53 V -0.077872 0.377515 54 V -0.066392 0.383936 55 V -0.065447 0.425948 56 V -0.056098 0.407509 57 V -0.054100 0.375173 58 V -0.053259 0.387863 59 V -0.042326 0.419107 60 V -0.034126 0.428375 61 V -0.033428 0.445387 62 V -0.031719 0.519753 63 V -0.022160 0.527709 64 V -0.018762 0.357880 65 V -0.016303 0.332312 66 V -0.012850 1.106739 67 V 0.002964 0.472342 68 V 0.003006 0.418212 69 V 0.006275 0.567056 70 V 0.010836 0.514652 71 V 0.015006 0.502411 72 V 0.016171 0.464091 73 V 0.029151 0.533551 74 V 0.030922 0.601300 75 V 0.039749 0.609138 76 V 0.041178 0.697499 77 V 0.042401 0.728734 78 V 0.045470 0.679719 79 V 0.051343 0.887735 80 V 0.052328 0.964945 81 V 0.055670 0.585733 82 V 0.055909 0.648160 83 V 0.062708 0.686225 84 V 0.065701 0.597021 85 V 0.068869 0.794891 86 V 0.069898 0.640765 87 V 0.079085 0.634089 88 V 0.082524 0.574977 89 V 0.083443 0.772084 90 V 0.093848 0.665018 91 V 0.096284 0.778523 92 V 0.097435 0.653294 93 V 0.099797 0.823472 94 V 0.102078 0.714533 95 V 0.111683 0.808311 96 V 0.117134 0.947998 97 V 0.118435 0.700735 98 V 0.122859 0.836636 99 V 0.128484 0.884014 100 V 0.129309 0.542786 101 V 0.131413 0.949863 102 V 0.135113 1.163979 103 V 0.139975 0.942714 104 V 0.145835 1.154385 105 V 0.154438 0.796434 106 V 0.160497 0.841455 107 V 0.164490 0.899915 108 V 0.169623 1.098371 109 V 0.179568 1.097790 110 V 0.182503 1.161767 111 V 0.191269 0.745990 112 V 0.194516 0.956294 113 V 0.196745 0.785976 114 V 0.201519 1.237736 115 V 0.220951 1.221338 116 V 0.223412 0.866396 117 V 0.231513 0.920524 118 V 0.236696 0.922076 119 V 0.251776 0.879227 120 V 0.263419 1.346722 121 V 0.289764 1.362364 122 V 0.304124 1.117384 123 V 0.306067 0.948337 124 V 0.307609 1.400189 125 V 0.314122 1.281681 126 V 0.327277 1.089109 127 V 0.332378 1.070462 128 V 0.348936 1.258897 129 V 0.357738 1.574662 130 V 0.363921 1.433910 131 V 0.369190 1.392011 132 V 0.381231 1.603826 133 V 0.385399 1.572217 134 V 0.389355 1.511086 135 V 0.399323 1.440166 136 V 0.404159 1.491081 137 V 0.408206 1.238466 138 V 0.414334 1.566513 139 V 0.424735 1.423159 140 V 0.433155 1.557862 141 V 0.439918 1.404844 142 V 0.441178 1.551190 143 V 0.449735 1.444082 144 V 0.463249 1.596576 145 V 0.464042 1.507620 146 V 0.477056 1.446788 147 V 0.482429 1.489013 148 V 0.485211 1.806244 149 V 0.490026 1.563208 150 V 0.500141 1.556168 151 V 0.506979 1.505852 152 V 0.507868 1.703046 153 V 0.513627 1.538728 154 V 0.513824 1.486554 155 V 0.527669 1.609092 156 V 0.536302 1.547501 157 V 0.546220 1.755931 158 V 0.548505 1.678596 159 V 0.560305 1.735940 160 V 0.561777 1.913668 161 V 0.565733 1.713561 162 V 0.573715 1.511618 163 V 0.581602 1.702989 164 V 0.595684 1.873411 165 V 0.604488 1.698660 166 V 0.609034 1.696217 167 V 0.612421 2.105462 168 V 0.613134 1.699459 169 V 0.615724 1.731458 170 V 0.629016 2.105716 171 V 0.638686 1.791782 172 V 0.642709 1.942116 173 V 0.654563 1.471607 174 V 0.664372 1.916808 175 V 0.666075 1.821272 176 V 0.667495 1.605493 177 V 0.677558 1.825288 178 V 0.686994 1.545811 179 V 0.692632 1.773393 180 V 0.697775 1.733956 181 V 0.701759 1.846109 182 V 0.708571 1.718048 183 V 0.732833 1.984321 184 V 0.737395 1.879849 185 V 0.762462 1.694398 186 V 0.770306 1.646147 187 V 0.795804 1.683424 188 V 0.801818 1.618225 189 V 0.809514 1.723609 190 V 0.819417 1.602708 191 V 0.848274 1.561947 192 V 0.855736 1.749204 193 V 0.885471 1.657192 194 V 0.904303 1.692200 195 V 0.913710 1.825224 196 V 0.931056 1.657813 197 V 0.940212 1.846913 198 V 0.945500 1.780643 199 V 0.960545 1.835056 200 V 0.988958 1.824846 201 V 0.990609 1.844828 202 V 1.002760 1.873829 203 V 1.010225 1.873241 204 V 1.063001 1.862005 205 V 1.066822 2.119426 206 V 1.082251 2.151528 207 V 1.084492 2.039439 208 V 1.110653 2.169607 209 V 1.116427 2.128419 210 V 1.124652 2.117880 211 V 1.127951 2.337461 212 V 1.132253 2.094936 213 V 1.144009 2.072036 214 V 1.155390 2.331592 215 V 1.167444 2.360836 216 V 1.175331 2.299181 217 V 1.188215 2.300599 218 V 1.194972 2.442226 219 V 1.200075 2.124401 220 V 1.201979 2.184391 221 V 1.217049 2.321136 222 V 1.222106 2.456283 223 V 1.235702 2.351749 224 V 1.262722 2.293238 225 V 1.265502 2.365211 226 V 1.275305 2.266100 227 V 1.280575 2.578093 228 V 1.288626 2.567331 229 V 1.301950 2.536122 230 V 1.302023 2.367532 231 V 1.335764 2.611966 232 V 1.343005 2.476873 233 V 1.367701 2.527393 234 V 1.378001 2.596805 235 V 1.393391 2.679759 236 V 1.405469 2.552962 237 V 1.427368 2.789101 238 V 1.454782 2.886270 239 V 1.466410 2.661182 240 V 1.484555 2.673407 241 V 1.527652 2.399294 242 V 1.529751 2.409929 243 V 1.595008 2.908573 244 V 1.601085 2.738171 245 V 1.616191 2.854449 246 V 1.625078 2.593270 247 V 1.643630 2.666173 248 V 1.649996 2.599822 249 V 1.660855 2.689060 250 V 1.696905 2.652420 251 V 1.729158 2.719953 252 V 1.748245 2.734456 253 V 1.774516 2.833856 254 V 1.775736 2.691295 255 V 1.788972 2.937355 256 V 1.806943 2.892694 257 V 1.840625 2.692805 258 V 1.855372 2.679313 259 V 1.875128 2.951931 260 V 1.924356 2.885004 261 V 1.977848 3.126719 262 V 2.009660 3.189495 263 V 2.037316 3.562142 264 V 2.043564 3.565558 265 V 2.066742 3.516929 266 V 2.080453 4.208668 267 V 2.084494 3.667185 268 V 2.107199 3.351636 269 V 2.163303 3.524703 270 V 2.168897 3.791613 271 V 2.183664 4.549865 272 V 2.186300 3.667535 273 V 2.195219 3.845188 274 V 2.201261 3.878885 275 V 2.220534 3.810529 276 V 2.221201 4.074612 277 V 2.240105 4.125690 278 V 2.251876 3.822587 279 V 2.288534 3.948098 280 V 2.360874 4.141010 281 V 2.385660 4.092958 282 V 2.398246 3.896458 283 V 2.417509 3.900261 284 V 2.424863 3.948143 285 V 2.470575 4.766682 286 V 2.491402 4.917011 287 V 2.496798 4.114360 288 V 2.507324 4.033073 289 V 2.519618 3.618136 290 V 2.574085 4.174702 291 V 2.580120 4.158043 292 V 2.609270 4.509994 293 V 2.615158 4.183008 294 V 2.617564 4.281372 295 V 2.632875 4.221251 296 V 2.657793 4.899640 297 V 2.667981 5.062913 298 V 2.670883 5.885492 299 V 2.673712 4.901744 300 V 2.677301 4.933084 301 V 2.683094 6.248357 302 V 2.701809 4.609103 303 V 2.707300 5.165505 304 V 2.731011 5.700782 305 V 2.741098 5.205592 306 V 2.793631 5.335816 307 V 2.797238 4.737251 308 V 2.807896 5.201730 309 V 2.817827 5.257403 310 V 2.825172 4.943960 311 V 2.854826 5.652792 312 V 2.866410 5.493107 313 V 2.887644 5.179401 314 V 2.922227 5.406370 315 V 2.939239 5.149452 316 V 2.943756 4.825570 317 V 2.946367 6.342705 318 V 3.014411 5.361412 319 V 3.020251 5.194082 320 V 3.035497 5.364666 321 V 3.067843 5.317951 322 V 3.100747 5.583801 323 V 3.120100 5.104915 324 V 3.125578 4.925027 325 V 3.137355 5.579459 326 V 3.152121 5.686099 327 V 3.158226 5.415954 328 V 3.164028 5.846580 329 V 3.178469 5.334189 330 V 3.192529 5.616305 331 V 3.202550 5.787145 332 V 3.212432 6.040092 333 V 3.246929 5.631382 334 V 3.253274 6.073112 335 V 3.258582 5.861444 336 V 3.279737 5.699846 337 V 3.289967 5.925539 338 V 3.313416 5.871553 339 V 3.318305 5.422643 340 V 3.323087 5.632070 341 V 3.358976 5.390704 342 V 3.361713 6.015683 343 V 3.371361 5.477469 344 V 3.394694 5.877454 345 V 3.395695 5.317543 346 V 3.400307 5.752972 347 V 3.411437 5.464902 348 V 3.419131 5.623965 349 V 3.431022 5.456143 350 V 3.441339 6.321959 351 V 3.467685 5.831189 352 V 3.472732 5.849262 353 V 3.485981 5.673215 354 V 3.492414 5.410177 355 V 3.492950 5.411618 356 V 3.506333 5.746738 357 V 3.511669 5.719203 358 V 3.525565 6.041453 359 V 3.527924 5.935207 360 V 3.555219 6.234422 361 V 3.567413 6.024908 362 V 3.569716 5.877680 363 V 3.577146 5.955642 364 V 3.577951 6.379703 365 V 3.594037 5.577869 366 V 3.605503 6.035760 367 V 3.627257 5.617938 368 V 3.638431 5.748758 369 V 3.662404 5.844017 370 V 3.663913 5.877884 371 V 3.717179 5.779926 372 V 3.718902 6.236985 373 V 3.744682 6.133973 374 V 3.754001 6.057640 375 V 3.774463 6.200563 376 V 3.780730 5.928629 377 V 3.787659 6.146467 378 V 3.796506 5.919197 379 V 3.827502 5.838842 380 V 3.872349 6.102374 381 V 3.910750 6.050066 382 V 3.940198 6.011832 383 V 4.027403 6.115679 384 V 4.087469 6.081083 385 V 4.092910 6.203277 386 V 4.103398 6.142551 387 V 4.122912 6.472719 388 V 4.170113 6.577467 389 V 4.175115 6.526818 390 V 4.184389 6.738136 391 V 4.283424 7.190932 392 V 4.297741 6.816610 393 V 4.336067 7.063543 394 V 4.390302 6.864670 395 V 4.419995 7.343903 396 V 4.442636 7.018782 397 V 4.498798 7.472147 398 V 4.565333 7.381832 399 V 4.638977 7.690699 400 V 4.895597 8.291442 401 V 5.113739 8.350029 402 V 23.499005 60.279591 403 V 23.690983 60.251179 404 V 23.783202 60.332597 405 V 23.825026 60.392838 406 V 23.840150 60.364839 407 V 23.849438 60.347929 408 V 23.853169 60.362392 409 V 23.872857 60.398555 410 V 23.925589 60.380098 411 V 23.939985 60.451806 412 V 24.048416 60.486627 413 V 24.052667 60.494925 Total kinetic energy from orbitals= 4.640382410201D+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: C12H15(+1) 1-phenyl-cyclohexyl cation Cs Storage needed: 516816 in NPA, 687582 in NBO (********** available) GSVD: LWork= 78954 too small for GESVD, short by 104013 words or 104013 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 -10.19135 2 C 1 S Val( 2S) 1.02592 -0.38967 3 C 1 S Ryd( 4S) 0.00082 1.02212 4 C 1 S Ryd( 3S) 0.00031 0.78963 5 C 1 S Ryd( 5S) 0.00000 22.99850 6 C 1 px Val( 2p) 1.12134 -0.26145 7 C 1 px Ryd( 4p) 0.00099 0.42767 8 C 1 px Ryd( 3p) 0.00031 0.29032 9 C 1 px Ryd( 5p) 0.00010 3.02731 10 C 1 py Val( 2p) 1.15292 -0.25956 11 C 1 py Ryd( 4p) 0.00463 0.64651 12 C 1 py Ryd( 3p) 0.00025 0.29358 13 C 1 py Ryd( 5p) 0.00006 3.17365 14 C 1 pz Val( 2p) 1.13745 -0.25859 15 C 1 pz Ryd( 4p) 0.00433 0.56700 16 C 1 pz Ryd( 3p) 0.00045 0.23467 17 C 1 pz Ryd( 5p) 0.00008 3.34988 18 C 1 dxy Ryd( 3d) 0.00136 1.40735 19 C 1 dxy Ryd( 4d) 0.00005 3.28492 20 C 1 dxz Ryd( 3d) 0.00062 1.23726 21 C 1 dxz Ryd( 4d) 0.00024 2.96974 22 C 1 dyz Ryd( 3d) 0.00224 1.54787 23 C 1 dyz Ryd( 4d) 0.00010 3.40654 24 C 1 dx2y2 Ryd( 3d) 0.00062 1.31649 25 C 1 dx2y2 Ryd( 4d) 0.00014 3.08273 26 C 1 dz2 Ryd( 3d) 0.00105 1.46116 27 C 1 dz2 Ryd( 4d) 0.00028 3.35117 28 C 2 S Cor( 1S) 1.99906 -10.26916 29 C 2 S Val( 2S) 0.92489 -0.37034 30 C 2 S Ryd( 3S) 0.00107 0.94452 31 C 2 S Ryd( 4S) 0.00024 1.68351 32 C 2 S Ryd( 5S) 0.00001 21.43547 33 C 2 px Val( 2p) 0.59940 -0.28643 34 C 2 px Ryd( 3p) 0.00253 0.41991 35 C 2 px Ryd( 4p) 0.00015 0.88372 36 C 2 px Ryd( 5p) 0.00002 2.31624 37 C 2 py Val( 2p) 1.02609 -0.22601 38 C 2 py Ryd( 3p) 0.00219 0.63459 39 C 2 py Ryd( 4p) 0.00037 1.07396 40 C 2 py Ryd( 5p) 0.00006 2.83262 41 C 2 pz Val( 2p) 1.03792 -0.23890 42 C 2 pz Ryd( 3p) 0.00600 0.81252 43 C 2 pz Ryd( 4p) 0.00021 1.07665 44 C 2 pz Ryd( 5p) 0.00006 2.71837 45 C 2 dxy Ryd( 3d) 0.00087 1.19155 46 C 2 dxy Ryd( 4d) 0.00012 3.29372 47 C 2 dxz Ryd( 3d) 0.00017 1.17433 48 C 2 dxz Ryd( 4d) 0.00028 3.17284 49 C 2 dyz Ryd( 3d) 0.00056 1.86061 50 C 2 dyz Ryd( 4d) 0.00065 3.66756 51 C 2 dx2y2 Ryd( 3d) 0.00124 1.66960 52 C 2 dx2y2 Ryd( 4d) 0.00049 3.42525 53 C 2 dz2 Ryd( 3d) 0.00055 1.44256 54 C 2 dz2 Ryd( 4d) 0.00055 3.46182 55 C 3 S Cor( 1S) 1.99885 -10.21509 56 C 3 S Val( 2S) 0.88599 -0.31184 57 C 3 S Ryd( 3S) 0.00085 0.90810 58 C 3 S Ryd( 4S) 0.00014 1.19826 59 C 3 S Ryd( 5S) 0.00002 21.11979 60 C 3 px Val( 2p) 1.05589 -0.28777 61 C 3 px Ryd( 4p) 0.00115 0.34614 62 C 3 px Ryd( 3p) 0.00050 0.23794 63 C 3 px Ryd( 5p) 0.00000 2.69019 64 C 3 py Val( 2p) 1.11247 -0.26032 65 C 3 py Ryd( 4p) 0.00755 0.85756 66 C 3 py Ryd( 3p) 0.00107 0.80457 67 C 3 py Ryd( 5p) 0.00010 3.19133 68 C 3 pz Val( 2p) 1.10981 -0.25283 69 C 3 pz Ryd( 4p) 0.00740 0.93453 70 C 3 pz Ryd( 3p) 0.00153 0.56652 71 C 3 pz Ryd( 5p) 0.00017 3.45578 72 C 3 dxy Ryd( 3d) 0.00047 1.03509 73 C 3 dxy Ryd( 4d) 0.00003 3.28049 74 C 3 dxz Ryd( 3d) 0.00021 1.02503 75 C 3 dxz Ryd( 4d) 0.00021 3.24501 76 C 3 dyz Ryd( 3d) 0.00081 2.01879 77 C 3 dyz Ryd( 4d) 0.00082 3.64265 78 C 3 dx2y2 Ryd( 3d) 0.00103 1.65329 79 C 3 dx2y2 Ryd( 4d) 0.00023 3.52747 80 C 3 dz2 Ryd( 3d) 0.00093 2.00476 81 C 3 dz2 Ryd( 4d) 0.00065 3.45152 82 C 4 S Cor( 1S) 1.99909 -10.20946 83 C 4 S Val( 2S) 0.95042 -0.33967 84 C 4 S Ryd( 4S) 0.00121 1.02243 85 C 4 S Ryd( 3S) 0.00015 0.59264 86 C 4 S Ryd( 5S) 0.00002 21.60768 87 C 4 px Val( 2p) 0.88080 -0.27780 88 C 4 px Ryd( 4p) 0.00067 0.39048 89 C 4 px Ryd( 3p) 0.00037 0.24574 90 C 4 px Ryd( 5p) 0.00001 2.64392 91 C 4 py Val( 2p) 1.09333 -0.22193 92 C 4 py Ryd( 4p) 0.00410 0.92854 93 C 4 py Ryd( 3p) 0.00016 0.50718 94 C 4 py Ryd( 5p) 0.00016 3.36801 95 C 4 pz Val( 2p) 1.13041 -0.21261 96 C 4 pz Ryd( 4p) 0.00507 0.86815 97 C 4 pz Ryd( 3p) 0.00022 0.38324 98 C 4 pz Ryd( 5p) 0.00009 3.40233 99 C 4 dxy Ryd( 3d) 0.00040 1.26179 100 C 4 dxy Ryd( 4d) 0.00007 2.87389 101 C 4 dxz Ryd( 3d) 0.00032 1.22998 102 C 4 dxz Ryd( 4d) 0.00005 2.83197 103 C 4 dyz Ryd( 3d) 0.00083 1.96839 104 C 4 dyz Ryd( 4d) 0.00077 3.46713 105 C 4 dx2y2 Ryd( 3d) 0.00111 2.00731 106 C 4 dx2y2 Ryd( 4d) 0.00010 3.28032 107 C 4 dz2 Ryd( 3d) 0.00086 1.76680 108 C 4 dz2 Ryd( 4d) 0.00038 3.34851 109 C 5 S Cor( 1S) 1.99915 -10.19318 110 C 5 S Val( 2S) 0.96049 -0.33343 111 C 5 S Ryd( 4S) 0.00112 1.24497 112 C 5 S Ryd( 3S) 0.00015 0.77164 113 C 5 S Ryd( 5S) 0.00001 20.96490 114 C 5 px Val( 2p) 0.96957 -0.26933 115 C 5 px Ryd( 4p) 0.00061 0.39636 116 C 5 px Ryd( 3p) 0.00025 0.20395 117 C 5 px Ryd( 5p) 0.00002 2.59928 118 C 5 py Val( 2p) 1.09420 -0.21533 119 C 5 py Ryd( 4p) 0.00492 0.81337 120 C 5 py Ryd( 3p) 0.00028 0.37243 121 C 5 py Ryd( 5p) 0.00018 3.19818 122 C 5 pz Val( 2p) 1.15936 -0.22171 123 C 5 pz Ryd( 4p) 0.00665 0.93138 124 C 5 pz Ryd( 3p) 0.00023 0.28386 125 C 5 pz Ryd( 5p) 0.00008 3.25449 126 C 5 dxy Ryd( 3d) 0.00023 1.31954 127 C 5 dxy Ryd( 4d) 0.00009 2.81070 128 C 5 dxz Ryd( 3d) 0.00044 1.26290 129 C 5 dxz Ryd( 4d) 0.00002 2.75291 130 C 5 dyz Ryd( 3d) 0.00070 2.07682 131 C 5 dyz Ryd( 4d) 0.00068 3.38828 132 C 5 dx2y2 Ryd( 3d) 0.00123 1.98573 133 C 5 dx2y2 Ryd( 4d) 0.00015 3.18450 134 C 5 dz2 Ryd( 3d) 0.00094 1.81474 135 C 5 dz2 Ryd( 4d) 0.00040 3.27264 136 C 6 S Cor( 1S) 1.99917 -10.21153 137 C 6 S Val( 2S) 0.97451 -0.34925 138 C 6 S Ryd( 4S) 0.00090 1.03044 139 C 6 S Ryd( 3S) 0.00011 0.77106 140 C 6 S Ryd( 5S) 0.00001 21.45841 141 C 6 px Val( 2p) 0.83155 -0.27079 142 C 6 px Ryd( 4p) 0.00035 0.38564 143 C 6 px Ryd( 3p) 0.00022 0.30978 144 C 6 px Ryd( 5p) 0.00002 2.47351 145 C 6 py Val( 2p) 1.18167 -0.21953 146 C 6 py Ryd( 4p) 0.00704 0.94056 147 C 6 py Ryd( 3p) 0.00024 0.33704 148 C 6 py Ryd( 5p) 0.00004 3.29772 149 C 6 pz Val( 2p) 1.04965 -0.20769 150 C 6 pz Ryd( 4p) 0.00387 0.67470 151 C 6 pz Ryd( 3p) 0.00042 0.44365 152 C 6 pz Ryd( 5p) 0.00017 3.28561 153 C 6 dxy Ryd( 3d) 0.00055 1.23771 154 C 6 dxy Ryd( 4d) 0.00002 2.70432 155 C 6 dxz Ryd( 3d) 0.00024 1.34769 156 C 6 dxz Ryd( 4d) 0.00009 2.81933 157 C 6 dyz Ryd( 3d) 0.00093 1.89827 158 C 6 dyz Ryd( 4d) 0.00037 3.29754 159 C 6 dx2y2 Ryd( 3d) 0.00100 1.53746 160 C 6 dx2y2 Ryd( 4d) 0.00028 3.10059 161 C 6 dz2 Ryd( 3d) 0.00111 2.33289 162 C 6 dz2 Ryd( 4d) 0.00056 3.34166 163 C 7 S Cor( 1S) 1.99915 -10.19318 164 C 7 S Val( 2S) 0.96049 -0.33343 165 C 7 S Ryd( 4S) 0.00112 1.24497 166 C 7 S Ryd( 3S) 0.00015 0.77164 167 C 7 S Ryd( 5S) 0.00001 20.96490 168 C 7 px Val( 2p) 0.96957 -0.26933 169 C 7 px Ryd( 4p) 0.00061 0.39636 170 C 7 px Ryd( 3p) 0.00025 0.20395 171 C 7 px Ryd( 5p) 0.00002 2.59928 172 C 7 py Val( 2p) 1.09420 -0.21533 173 C 7 py Ryd( 4p) 0.00492 0.81337 174 C 7 py Ryd( 3p) 0.00028 0.37243 175 C 7 py Ryd( 5p) 0.00018 3.19818 176 C 7 pz Val( 2p) 1.15936 -0.22171 177 C 7 pz Ryd( 4p) 0.00665 0.93138 178 C 7 pz Ryd( 3p) 0.00023 0.28386 179 C 7 pz Ryd( 5p) 0.00008 3.25449 180 C 7 dxy Ryd( 3d) 0.00023 1.31954 181 C 7 dxy Ryd( 4d) 0.00009 2.81070 182 C 7 dxz Ryd( 3d) 0.00044 1.26290 183 C 7 dxz Ryd( 4d) 0.00002 2.75291 184 C 7 dyz Ryd( 3d) 0.00070 2.07682 185 C 7 dyz Ryd( 4d) 0.00068 3.38828 186 C 7 dx2y2 Ryd( 3d) 0.00123 1.98573 187 C 7 dx2y2 Ryd( 4d) 0.00015 3.18450 188 C 7 dz2 Ryd( 3d) 0.00094 1.81474 189 C 7 dz2 Ryd( 4d) 0.00040 3.27264 190 C 8 S Cor( 1S) 1.99909 -10.20946 191 C 8 S Val( 2S) 0.95042 -0.33967 192 C 8 S Ryd( 4S) 0.00121 1.02243 193 C 8 S Ryd( 3S) 0.00015 0.59264 194 C 8 S Ryd( 5S) 0.00002 21.60768 195 C 8 px Val( 2p) 0.88080 -0.27780 196 C 8 px Ryd( 4p) 0.00067 0.39048 197 C 8 px Ryd( 3p) 0.00037 0.24574 198 C 8 px Ryd( 5p) 0.00001 2.64392 199 C 8 py Val( 2p) 1.09333 -0.22193 200 C 8 py Ryd( 4p) 0.00410 0.92854 201 C 8 py Ryd( 3p) 0.00016 0.50718 202 C 8 py Ryd( 5p) 0.00016 3.36801 203 C 8 pz Val( 2p) 1.13041 -0.21261 204 C 8 pz Ryd( 4p) 0.00507 0.86815 205 C 8 pz Ryd( 3p) 0.00022 0.38324 206 C 8 pz Ryd( 5p) 0.00009 3.40233 207 C 8 dxy Ryd( 3d) 0.00040 1.26179 208 C 8 dxy Ryd( 4d) 0.00007 2.87389 209 C 8 dxz Ryd( 3d) 0.00032 1.22998 210 C 8 dxz Ryd( 4d) 0.00005 2.83197 211 C 8 dyz Ryd( 3d) 0.00083 1.96839 212 C 8 dyz Ryd( 4d) 0.00077 3.46713 213 C 8 dx2y2 Ryd( 3d) 0.00111 2.00731 214 C 8 dx2y2 Ryd( 4d) 0.00010 3.28032 215 C 8 dz2 Ryd( 3d) 0.00086 1.76680 216 C 8 dz2 Ryd( 4d) 0.00038 3.34851 217 H 9 S Val( 1S) 0.77756 -0.10472 218 H 9 S Ryd( 2S) 0.00093 1.36873 219 H 9 S Ryd( 3S) 0.00018 1.42504 220 H 9 px Ryd( 2p) 0.00019 1.79589 221 H 9 py Ryd( 2p) 0.00012 2.51445 222 H 9 pz Ryd( 2p) 0.00038 2.73644 223 H 10 S Val( 1S) 0.76170 -0.08873 224 H 10 S Ryd( 2S) 0.00044 1.15524 225 H 10 S Ryd( 3S) 0.00016 1.63309 226 H 10 px Ryd( 2p) 0.00019 1.77661 227 H 10 py Ryd( 2p) 0.00013 2.51533 228 H 10 pz Ryd( 2p) 0.00031 2.67118 229 H 11 S Val( 1S) 0.76672 -0.09247 230 H 11 S Ryd( 2S) 0.00027 0.92932 231 H 11 S Ryd( 3S) 0.00016 1.84719 232 H 11 px Ryd( 2p) 0.00017 1.76187 233 H 11 py Ryd( 2p) 0.00040 2.75237 234 H 11 pz Ryd( 2p) 0.00005 2.40686 235 H 12 S Val( 1S) 0.76170 -0.08873 236 H 12 S Ryd( 2S) 0.00044 1.15524 237 H 12 S Ryd( 3S) 0.00016 1.63309 238 H 12 px Ryd( 2p) 0.00019 1.77661 239 H 12 py Ryd( 2p) 0.00013 2.51533 240 H 12 pz Ryd( 2p) 0.00031 2.67118 241 H 13 S Val( 1S) 0.77756 -0.10472 242 H 13 S Ryd( 2S) 0.00093 1.36873 243 H 13 S Ryd( 3S) 0.00018 1.42504 244 H 13 px Ryd( 2p) 0.00019 1.79589 245 H 13 py Ryd( 2p) 0.00012 2.51445 246 H 13 pz Ryd( 2p) 0.00038 2.73644 247 C 14 S Cor( 1S) 1.99913 -10.19135 248 C 14 S Val( 2S) 1.02592 -0.38967 249 C 14 S Ryd( 4S) 0.00082 1.02212 250 C 14 S Ryd( 3S) 0.00031 0.78963 251 C 14 S Ryd( 5S) 0.00000 22.99850 252 C 14 px Val( 2p) 1.12134 -0.26145 253 C 14 px Ryd( 4p) 0.00099 0.42767 254 C 14 px Ryd( 3p) 0.00031 0.29032 255 C 14 px Ryd( 5p) 0.00010 3.02731 256 C 14 py Val( 2p) 1.15292 -0.25956 257 C 14 py Ryd( 4p) 0.00463 0.64651 258 C 14 py Ryd( 3p) 0.00025 0.29358 259 C 14 py Ryd( 5p) 0.00006 3.17365 260 C 14 pz Val( 2p) 1.13745 -0.25859 261 C 14 pz Ryd( 4p) 0.00433 0.56700 262 C 14 pz Ryd( 3p) 0.00045 0.23467 263 C 14 pz Ryd( 5p) 0.00008 3.34988 264 C 14 dxy Ryd( 3d) 0.00136 1.40735 265 C 14 dxy Ryd( 4d) 0.00005 3.28492 266 C 14 dxz Ryd( 3d) 0.00062 1.23726 267 C 14 dxz Ryd( 4d) 0.00024 2.96974 268 C 14 dyz Ryd( 3d) 0.00224 1.54787 269 C 14 dyz Ryd( 4d) 0.00010 3.40654 270 C 14 dx2y2 Ryd( 3d) 0.00062 1.31649 271 C 14 dx2y2 Ryd( 4d) 0.00014 3.08273 272 C 14 dz2 Ryd( 3d) 0.00105 1.46116 273 C 14 dz2 Ryd( 4d) 0.00028 3.35117 274 C 15 S Cor( 1S) 1.99926 -10.18248 275 C 15 S Val( 2S) 1.03505 -0.37841 276 C 15 S Ryd( 3S) 0.00093 0.83077 277 C 15 S Ryd( 4S) 0.00046 0.86212 278 C 15 S Ryd( 5S) 0.00000 23.07059 279 C 15 px Val( 2p) 1.04511 -0.22505 280 C 15 px Ryd( 4p) 0.00135 0.44974 281 C 15 px Ryd( 3p) 0.00039 0.27001 282 C 15 px Ryd( 5p) 0.00007 3.03312 283 C 15 py Val( 2p) 1.11578 -0.22721 284 C 15 py Ryd( 4p) 0.00337 0.54528 285 C 15 py Ryd( 3p) 0.00031 0.28610 286 C 15 py Ryd( 5p) 0.00006 3.13412 287 C 15 pz Val( 2p) 1.14322 -0.23397 288 C 15 pz Ryd( 4p) 0.00324 0.50223 289 C 15 pz Ryd( 3p) 0.00051 0.29344 290 C 15 pz Ryd( 5p) 0.00007 3.09667 291 C 15 dxy Ryd( 3d) 0.00162 1.52880 292 C 15 dxy Ryd( 4d) 0.00009 3.24084 293 C 15 dxz Ryd( 3d) 0.00017 1.41221 294 C 15 dxz Ryd( 4d) 0.00042 2.91261 295 C 15 dyz Ryd( 3d) 0.00131 1.55636 296 C 15 dyz Ryd( 4d) 0.00012 3.27654 297 C 15 dx2y2 Ryd( 3d) 0.00032 1.41288 298 C 15 dx2y2 Ryd( 4d) 0.00017 2.88570 299 C 15 dz2 Ryd( 3d) 0.00137 1.49671 300 C 15 dz2 Ryd( 4d) 0.00009 3.21692 301 C 16 S Cor( 1S) 1.99927 -10.16051 302 C 16 S Val( 2S) 1.02151 -0.35986 303 C 16 S Ryd( 3S) 0.00132 0.77450 304 C 16 S Ryd( 4S) 0.00040 0.87125 305 C 16 S Ryd( 5S) 0.00000 23.05300 306 C 16 px Val( 2p) 1.22090 -0.22415 307 C 16 px Ryd( 4p) 0.00481 0.62622 308 C 16 px Ryd( 3p) 0.00023 0.24510 309 C 16 px Ryd( 5p) 0.00003 3.16221 310 C 16 py Val( 2p) 1.12262 -0.22404 311 C 16 py Ryd( 4p) 0.00139 0.43674 312 C 16 py Ryd( 3p) 0.00029 0.32561 313 C 16 py Ryd( 5p) 0.00007 2.96728 314 C 16 pz Val( 2p) 1.01850 -0.21109 315 C 16 pz Ryd( 4p) 0.00199 0.47427 316 C 16 pz Ryd( 3p) 0.00069 0.32701 317 C 16 pz Ryd( 5p) 0.00013 2.98552 318 C 16 dxy Ryd( 3d) 0.00155 1.52196 319 C 16 dxy Ryd( 4d) 0.00006 3.24661 320 C 16 dxz Ryd( 3d) 0.00010 1.38350 321 C 16 dxz Ryd( 4d) 0.00021 2.80252 322 C 16 dyz Ryd( 3d) 0.00145 1.55628 323 C 16 dyz Ryd( 4d) 0.00006 3.30289 324 C 16 dx2y2 Ryd( 3d) 0.00099 1.44921 325 C 16 dx2y2 Ryd( 4d) 0.00030 2.99979 326 C 16 dz2 Ryd( 3d) 0.00081 1.55382 327 C 16 dz2 Ryd( 4d) 0.00030 3.24342 328 C 17 S Cor( 1S) 1.99926 -10.18248 329 C 17 S Val( 2S) 1.03505 -0.37841 330 C 17 S Ryd( 3S) 0.00093 0.83077 331 C 17 S Ryd( 4S) 0.00046 0.86212 332 C 17 S Ryd( 5S) 0.00000 23.07059 333 C 17 px Val( 2p) 1.04511 -0.22505 334 C 17 px Ryd( 4p) 0.00135 0.44974 335 C 17 px Ryd( 3p) 0.00039 0.27001 336 C 17 px Ryd( 5p) 0.00007 3.03312 337 C 17 py Val( 2p) 1.11578 -0.22721 338 C 17 py Ryd( 4p) 0.00337 0.54528 339 C 17 py Ryd( 3p) 0.00031 0.28610 340 C 17 py Ryd( 5p) 0.00006 3.13412 341 C 17 pz Val( 2p) 1.14322 -0.23397 342 C 17 pz Ryd( 4p) 0.00324 0.50223 343 C 17 pz Ryd( 3p) 0.00051 0.29344 344 C 17 pz Ryd( 5p) 0.00007 3.09667 345 C 17 dxy Ryd( 3d) 0.00162 1.52880 346 C 17 dxy Ryd( 4d) 0.00009 3.24084 347 C 17 dxz Ryd( 3d) 0.00017 1.41221 348 C 17 dxz Ryd( 4d) 0.00042 2.91261 349 C 17 dyz Ryd( 3d) 0.00131 1.55636 350 C 17 dyz Ryd( 4d) 0.00012 3.27654 351 C 17 dx2y2 Ryd( 3d) 0.00032 1.41288 352 C 17 dx2y2 Ryd( 4d) 0.00017 2.88570 353 C 17 dz2 Ryd( 3d) 0.00137 1.49671 354 C 17 dz2 Ryd( 4d) 0.00009 3.21692 355 H 18 S Val( 1S) 0.79260 -0.09716 356 H 18 S Ryd( 2S) 0.00095 0.97158 357 H 18 S Ryd( 3S) 0.00010 1.72150 358 H 18 px Ryd( 2p) 0.00024 2.46806 359 H 18 py Ryd( 2p) 0.00017 2.30802 360 H 18 pz Ryd( 2p) 0.00013 2.07245 361 H 19 S Val( 1S) 0.76632 -0.08187 362 H 19 S Ryd( 2S) 0.00051 0.58596 363 H 19 S Ryd( 3S) 0.00012 2.05889 364 H 19 px Ryd( 2p) 0.00011 2.04536 365 H 19 py Ryd( 2p) 0.00017 2.27119 366 H 19 pz Ryd( 2p) 0.00027 2.58497 367 H 20 S Val( 1S) 0.76334 -0.07682 368 H 20 S Ryd( 2S) 0.00072 0.65112 369 H 20 S Ryd( 3S) 0.00011 2.00206 370 H 20 px Ryd( 2p) 0.00024 2.61562 371 H 20 py Ryd( 2p) 0.00018 2.21086 372 H 20 pz Ryd( 2p) 0.00013 2.09819 373 H 21 S Val( 1S) 0.79160 -0.08994 374 H 21 S Ryd( 2S) 0.00117 0.82451 375 H 21 S Ryd( 3S) 0.00009 1.84561 376 H 21 px Ryd( 2p) 0.00016 2.28983 377 H 21 py Ryd( 2p) 0.00026 2.51323 378 H 21 pz Ryd( 2p) 0.00012 2.10203 379 H 22 S Val( 1S) 0.79260 -0.09716 380 H 22 S Ryd( 2S) 0.00095 0.97158 381 H 22 S Ryd( 3S) 0.00010 1.72150 382 H 22 px Ryd( 2p) 0.00024 2.46806 383 H 22 py Ryd( 2p) 0.00017 2.30802 384 H 22 pz Ryd( 2p) 0.00013 2.07245 385 H 23 S Val( 1S) 0.76632 -0.08187 386 H 23 S Ryd( 2S) 0.00051 0.58596 387 H 23 S Ryd( 3S) 0.00012 2.05889 388 H 23 px Ryd( 2p) 0.00011 2.04536 389 H 23 py Ryd( 2p) 0.00017 2.27119 390 H 23 pz Ryd( 2p) 0.00027 2.58497 391 H 24 S Val( 1S) 0.74765 -0.11466 392 H 24 S Ryd( 2S) 0.00146 0.95675 393 H 24 S Ryd( 3S) 0.00008 1.71194 394 H 24 px Ryd( 2p) 0.00027 2.48230 395 H 24 py Ryd( 2p) 0.00019 2.33914 396 H 24 pz Ryd( 2p) 0.00009 2.11080 397 H 25 S Val( 1S) 0.77300 -0.10455 398 H 25 S Ryd( 2S) 0.00081 0.91404 399 H 25 S Ryd( 3S) 0.00012 1.82013 400 H 25 px Ryd( 2p) 0.00013 2.05483 401 H 25 py Ryd( 2p) 0.00017 2.31885 402 H 25 pz Ryd( 2p) 0.00028 2.66521 403 H 26 S Val( 1S) 0.77300 -0.10455 404 H 26 S Ryd( 2S) 0.00081 0.91404 405 H 26 S Ryd( 3S) 0.00012 1.82013 406 H 26 px Ryd( 2p) 0.00013 2.05483 407 H 26 py Ryd( 2p) 0.00017 2.31885 408 H 26 pz Ryd( 2p) 0.00028 2.66521 409 H 27 S Val( 1S) 0.74765 -0.11466 410 H 27 S Ryd( 2S) 0.00146 0.95675 411 H 27 S Ryd( 3S) 0.00008 1.71194 412 H 27 px Ryd( 2p) 0.00027 2.48230 413 H 27 py Ryd( 2p) 0.00019 2.33914 414 H 27 pz Ryd( 2p) 0.00009 2.11080 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 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 C 8 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 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.45579 1.99913 4.43763 0.01903 6.45579 C 2 0.39424 1.99906 3.58830 0.01840 5.60576 C 3 -0.18889 1.99885 4.16415 0.02590 6.18889 C 4 -0.07118 1.99909 4.05496 0.01713 6.07118 C 5 -0.20214 1.99915 4.18362 0.01937 6.20214 C 6 -0.05509 1.99917 4.03738 0.01853 6.05509 C 7 -0.20214 1.99915 4.18362 0.01937 6.20214 C 8 -0.07118 1.99909 4.05496 0.01713 6.07118 H 9 0.22064 0.00000 0.77756 0.00180 0.77936 H 10 0.23706 0.00000 0.76170 0.00123 0.76294 H 11 0.23224 0.00000 0.76672 0.00104 0.76776 H 12 0.23706 0.00000 0.76170 0.00123 0.76294 H 13 0.22064 0.00000 0.77756 0.00180 0.77936 C 14 -0.45579 1.99913 4.43763 0.01903 6.45579 C 15 -0.35486 1.99926 4.33916 0.01644 6.35486 C 16 -0.39997 1.99927 4.38352 0.01718 6.39997 C 17 -0.35486 1.99926 4.33916 0.01644 6.35486 H 18 0.20580 0.00000 0.79260 0.00160 0.79420 H 19 0.23251 0.00000 0.76632 0.00118 0.76749 H 20 0.23528 0.00000 0.76334 0.00138 0.76472 H 21 0.20660 0.00000 0.79160 0.00179 0.79340 H 22 0.20580 0.00000 0.79260 0.00160 0.79420 H 23 0.23251 0.00000 0.76632 0.00118 0.76749 H 24 0.25025 0.00000 0.74765 0.00209 0.74975 H 25 0.22550 0.00000 0.77300 0.00150 0.77450 H 26 0.22550 0.00000 0.77300 0.00150 0.77450 H 27 0.25025 0.00000 0.74765 0.00209 0.74975 ======================================================================= * Total * 1.00000 23.98961 61.76341 0.24698 86.00000 Natural Population -------------------------------------------------------- Core 23.98961 ( 99.9567% of 24) Valence 61.76341 ( 99.6184% of 62) Natural Minimal Basis 85.75302 ( 99.7128% of 86) Natural Rydberg Basis 0.24698 ( 0.2872% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.41)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.92)2p( 2.66)3p( 0.01) C 3 [core]2S( 0.89)2p( 3.28)4p( 0.02) C 4 [core]2S( 0.95)2p( 3.10)4p( 0.01) C 5 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 6 [core]2S( 0.97)2p( 3.06)4p( 0.01) C 7 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.10)4p( 0.01) H 9 1S( 0.78) H 10 1S( 0.76) H 11 1S( 0.77) H 12 1S( 0.76) H 13 1S( 0.78) C 14 [core]2S( 1.03)2p( 3.41)3d( 0.01)4p( 0.01) C 15 [core]2S( 1.04)2p( 3.30)4p( 0.01) C 16 [core]2S( 1.02)2p( 3.36)4p( 0.01) C 17 [core]2S( 1.04)2p( 3.30)4p( 0.01) H 18 1S( 0.79) H 19 1S( 0.77) H 20 1S( 0.76) H 21 1S( 0.79) H 22 1S( 0.79) H 23 1S( 0.77) H 24 1S( 0.75) H 25 1S( 0.77) H 26 1S( 0.77) H 27 1S( 0.75) 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 82.19916 3.80084 12 28 0 3 3 4 0.51 2(2) 1.90 82.19916 3.80084 12 28 0 3 3 4 0.51 3(1) 1.80 82.19916 3.80084 12 28 0 3 3 4 0.51 4(2) 1.80 82.19916 3.80084 12 28 0 3 3 4 0.51 5(1) 1.70 82.19916 3.80084 12 28 0 3 3 4 0.51 6(2) 1.70 82.19916 3.80084 12 28 0 3 3 4 0.51 7(1) 1.60 83.54623 2.45377 12 30 0 1 1 4 0.38 8(2) 1.60 83.54623 2.45377 12 30 0 1 1 4 0.38 9(1) 1.50 83.42995 2.57005 12 30 0 1 1 4 0.51 10(2) 1.50 83.54623 2.45377 12 30 0 1 1 4 0.38 11(3) 1.50 83.42995 2.57005 12 30 0 1 1 4 0.51 12(4) 1.50 83.54623 2.45377 12 30 0 1 1 4 0.38 13(1) 1.60 83.54623 2.45377 12 30 0 1 1 4 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 23.98959 ( 99.957% of 24) Valence Lewis 59.55664 ( 96.059% of 62) ================== ============================ Total Lewis 83.54623 ( 97.147% of 86) ----------------------------------------------------- Valence non-Lewis 2.29407 ( 2.668% of 86) Rydberg non-Lewis 0.15970 ( 0.186% of 86) ================== ============================ Total non-Lewis 2.45377 ( 2.853% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97535) BD ( 1) C 1 - C 2 ( 49.45%) 0.7032* C 1 s( 28.93%)p 2.45( 70.89%)d 0.01( 0.18%) 0.0003 0.5377 0.0110 -0.0013 0.0002 0.0550 -0.0198 0.0002 -0.0014 -0.4928 0.0152 0.0027 0.0005 -0.6800 -0.0022 0.0079 0.0020 -0.0012 0.0009 0.0017 -0.0036 0.0339 -0.0011 -0.0095 -0.0010 0.0227 -0.0006 ( 50.55%) 0.7110* C 2 s( 31.94%)p 2.13( 68.02%)d 0.00( 0.04%) -0.0000 0.5652 -0.0032 0.0014 -0.0008 0.0011 -0.0157 -0.0018 0.0008 0.4243 0.0084 0.0032 -0.0010 0.7070 0.0012 0.0024 0.0013 -0.0044 0.0014 -0.0028 -0.0001 0.0065 0.0114 -0.0078 0.0029 0.0116 0.0054 2. (1.93062) BD ( 1) C 1 - C 17 ( 52.79%) 0.7266* C 1 s( 26.16%)p 2.82( 73.75%)d 0.00( 0.10%) 0.0001 0.5114 0.0071 -0.0050 0.0002 -0.7395 0.0045 0.0079 -0.0010 0.4340 -0.0025 -0.0037 -0.0021 0.0295 -0.0341 0.0040 0.0008 -0.0190 0.0008 0.0143 -0.0060 -0.0027 -0.0005 0.0154 -0.0011 -0.0110 -0.0029 ( 47.21%) 0.6871* C 17 s( 25.26%)p 2.95( 74.63%)d 0.00( 0.10%) 0.0005 0.5025 0.0091 -0.0031 -0.0002 0.7444 -0.0081 -0.0098 -0.0004 -0.4369 0.0017 0.0077 0.0030 -0.0132 -0.0304 0.0017 0.0004 -0.0241 0.0015 -0.0079 0.0055 0.0050 -0.0015 0.0132 -0.0006 -0.0122 -0.0026 3. (1.97883) BD ( 1) C 1 - H 26 ( 61.32%) 0.7831* C 1 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) -0.0002 0.4888 -0.0033 0.0023 -0.0002 0.0934 -0.0079 0.0026 0.0002 -0.4659 -0.0210 0.0020 0.0015 0.7306 0.0017 0.0085 0.0017 -0.0029 0.0002 0.0014 0.0032 -0.0254 -0.0034 -0.0115 0.0003 0.0067 0.0058 ( 38.68%) 0.6219* H 26 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0014 0.0002 -0.0041 0.0081 -0.0150 4. (1.94505) BD ( 1) C 1 - H 27 ( 62.07%) 0.7879* C 1 s( 20.94%)p 3.77( 78.95%)d 0.01( 0.12%) -0.0002 0.4574 -0.0123 0.0041 -0.0002 0.6628 -0.0024 0.0054 0.0021 0.5909 0.0107 0.0033 0.0008 -0.0137 -0.0237 0.0007 0.0016 0.0262 0.0036 -0.0136 0.0050 -0.0077 0.0010 0.0045 0.0010 -0.0125 -0.0034 ( 37.93%) 0.6159* H 27 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0028 0.0003 -0.0142 -0.0109 -0.0006 5. (1.97668) BD ( 1) C 2 - C 3 ( 48.42%) 0.6958* C 2 s( 36.05%)p 1.77( 63.89%)d 0.00( 0.06%) 0.0001 0.6003 0.0086 -0.0029 0.0016 0.0090 0.0051 -0.0018 0.0002 -0.7992 -0.0087 -0.0011 -0.0008 0.0000 0.0000 0.0000 -0.0000 0.0023 -0.0007 -0.0000 0.0000 -0.0000 0.0000 -0.0198 -0.0086 -0.0083 -0.0103 ( 51.58%) 0.7182* C 3 s( 34.48%)p 1.90( 65.45%)d 0.00( 0.07%) 0.0001 0.5871 0.0096 0.0020 -0.0009 -0.0033 -0.0030 0.0030 0.0004 0.8089 0.0105 0.0003 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.0224 -0.0096 -0.0040 -0.0111 6. (1.97535) BD ( 1) C 2 - C 14 ( 50.55%) 0.7110* C 2 s( 31.94%)p 2.13( 68.02%)d 0.00( 0.04%) -0.0000 0.5652 -0.0032 0.0014 -0.0008 0.0011 -0.0157 -0.0018 0.0008 0.4243 0.0084 0.0032 -0.0010 -0.7070 -0.0012 -0.0024 -0.0013 -0.0044 0.0014 0.0028 0.0001 -0.0065 -0.0114 -0.0078 0.0029 0.0116 0.0054 ( 49.45%) 0.7032* C 14 s( 28.93%)p 2.45( 70.89%)d 0.01( 0.18%) 0.0003 0.5377 0.0110 -0.0013 0.0002 0.0550 -0.0198 0.0002 -0.0014 -0.4928 0.0152 0.0027 0.0005 0.6800 0.0022 -0.0079 -0.0020 -0.0012 0.0009 -0.0017 0.0036 -0.0339 0.0011 -0.0095 -0.0010 0.0227 -0.0006 7. (1.97259) BD ( 1) C 3 - C 4 ( 51.96%) 0.7208* C 3 s( 32.72%)p 2.05( 67.22%)d 0.00( 0.06%) -0.0001 0.5720 -0.0040 -0.0012 0.0003 0.0033 0.0003 0.0004 -0.0003 -0.4151 -0.0097 -0.0023 -0.0004 0.7070 -0.0027 -0.0040 0.0014 -0.0002 0.0002 -0.0001 0.0001 -0.0052 -0.0130 -0.0128 0.0018 0.0134 0.0077 ( 48.04%) 0.6931* C 4 s( 34.30%)p 1.91( 65.61%)d 0.00( 0.09%) 0.0000 0.5856 0.0018 -0.0022 0.0018 -0.0031 -0.0004 -0.0002 -0.0000 0.4376 -0.0160 -0.0023 -0.0021 -0.6813 -0.0082 0.0080 -0.0014 -0.0002 -0.0000 0.0004 -0.0000 -0.0131 -0.0097 -0.0126 0.0039 0.0221 0.0022 8. (1.97259) BD ( 1) C 3 - C 8 ( 51.96%) 0.7208* C 3 s( 32.72%)p 2.05( 67.22%)d 0.00( 0.06%) -0.0001 0.5720 -0.0040 -0.0012 0.0003 0.0033 0.0003 0.0004 -0.0003 -0.4151 -0.0097 -0.0023 -0.0004 -0.7070 0.0027 0.0040 -0.0014 -0.0002 0.0002 0.0001 -0.0001 0.0052 0.0130 -0.0128 0.0018 0.0134 0.0077 ( 48.04%) 0.6931* C 8 s( 34.30%)p 1.91( 65.61%)d 0.00( 0.09%) 0.0000 0.5856 0.0018 -0.0022 0.0018 -0.0031 -0.0004 -0.0002 -0.0000 0.4376 -0.0160 -0.0023 -0.0021 0.6813 0.0082 -0.0080 0.0014 -0.0002 -0.0000 -0.0004 0.0000 0.0131 0.0097 -0.0126 0.0039 0.0221 0.0022 9. (1.98030) BD ( 1) C 4 - C 5 ( 50.38%) 0.7098* C 4 s( 36.50%)p 1.74( 63.40%)d 0.00( 0.10%) 0.0001 0.6038 -0.0194 0.0010 0.0004 -0.0005 0.0000 0.0001 -0.0001 -0.7951 0.0149 0.0065 -0.0023 0.0088 -0.0390 0.0052 -0.0016 0.0001 0.0000 0.0001 -0.0000 0.0068 -0.0014 -0.0277 -0.0030 -0.0031 -0.0108 ( 49.62%) 0.7044* C 5 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.12%) 0.0001 0.5974 -0.0118 0.0015 0.0006 -0.0007 -0.0002 0.0001 0.0000 0.7995 -0.0154 0.0107 0.0020 0.0228 -0.0414 -0.0041 -0.0019 -0.0001 0.0000 -0.0000 -0.0000 -0.0062 0.0017 -0.0313 -0.0017 -0.0043 -0.0104 10. (1.64386) BD ( 2) C 4 - C 5 ( 46.89%) 0.6848* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0003 -0.0011 -0.0007 -0.0001 0.9996 0.0080 0.0155 0.0018 -0.0004 0.0003 0.0012 0.0003 -0.0046 0.0000 0.0005 0.0000 -0.0157 -0.0069 -0.0120 0.0021 0.0000 -0.0000 -0.0005 0.0003 0.0002 -0.0000 ( 53.11%) 0.7287* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0001 -0.0002 -0.0003 0.0000 0.9996 0.0107 -0.0116 0.0026 0.0011 0.0001 0.0001 0.0001 -0.0037 -0.0001 -0.0001 0.0000 0.0150 0.0039 -0.0153 0.0009 0.0000 -0.0001 -0.0003 0.0002 0.0000 -0.0000 11. (1.97778) BD ( 1) C 4 - H 13 ( 61.09%) 0.7816* C 4 s( 29.07%)p 2.44( 70.88%)d 0.00( 0.05%) -0.0004 0.5390 0.0141 0.0005 -0.0018 0.0034 -0.0005 -0.0004 0.0001 0.4173 0.0149 -0.0008 -0.0009 0.7310 0.0047 0.0020 -0.0013 -0.0001 0.0001 -0.0003 0.0004 0.0139 0.0080 -0.0069 0.0020 0.0096 0.0075 ( 38.91%) 0.6238* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0002 -0.0002 -0.0085 -0.0189 12. (1.98077) BD ( 1) C 5 - C 6 ( 50.21%) 0.7086* C 5 s( 34.82%)p 1.87( 65.07%)d 0.00( 0.11%) 0.0001 0.5899 -0.0121 -0.0023 -0.0004 -0.0021 -0.0001 -0.0000 0.0000 -0.4213 0.0445 -0.0015 0.0017 -0.6864 -0.0065 -0.0112 -0.0005 0.0000 0.0000 0.0001 -0.0000 0.0126 0.0092 -0.0141 0.0055 0.0251 0.0009 ( 49.79%) 0.7056* C 6 s( 35.50%)p 1.81( 64.39%)d 0.00( 0.11%) 0.0000 0.5957 -0.0103 -0.0003 0.0004 -0.0024 -0.0001 0.0001 0.0000 0.3788 0.0280 -0.0090 0.0009 0.7060 -0.0332 -0.0080 -0.0014 -0.0000 0.0000 0.0000 -0.0000 0.0196 0.0071 -0.0183 0.0069 0.0165 0.0033 13. (1.97811) BD ( 1) C 5 - H 12 ( 61.91%) 0.7868* C 5 s( 29.35%)p 2.41( 70.61%)d 0.00( 0.04%) -0.0004 0.5414 0.0192 0.0006 -0.0002 0.0032 -0.0001 0.0002 -0.0000 -0.4244 -0.0094 0.0020 0.0004 0.7249 0.0165 -0.0036 -0.0022 -0.0001 -0.0000 0.0001 0.0000 -0.0132 -0.0085 -0.0022 -0.0006 0.0124 0.0048 ( 38.09%) 0.6172* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0009 -0.0001 0.0099 -0.0180 14. (1.98077) BD ( 1) C 6 - C 7 ( 49.79%) 0.7056* C 6 s( 35.50%)p 1.81( 64.39%)d 0.00( 0.11%) 0.0000 0.5957 -0.0103 -0.0003 0.0004 -0.0024 -0.0001 0.0001 0.0000 0.3788 0.0280 -0.0090 0.0009 -0.7060 0.0332 0.0080 0.0014 -0.0000 0.0000 -0.0000 0.0000 -0.0196 -0.0071 -0.0183 0.0069 0.0165 0.0033 ( 50.21%) 0.7086* C 7 s( 34.82%)p 1.87( 65.07%)d 0.00( 0.11%) 0.0001 0.5899 -0.0121 -0.0023 -0.0004 -0.0021 -0.0001 -0.0000 0.0000 -0.4213 0.0445 -0.0015 0.0017 0.6864 0.0065 0.0112 0.0005 0.0000 0.0000 -0.0001 0.0000 -0.0126 -0.0092 -0.0141 0.0055 0.0251 0.0009 15. (1.97988) BD ( 1) C 6 - H 11 ( 61.64%) 0.7851* C 6 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) 0.0004 -0.5371 -0.0166 -0.0005 0.0007 -0.0026 0.0000 0.0002 0.0000 0.8428 0.0198 0.0055 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0163 0.0071 0.0127 0.0060 ( 38.36%) 0.6194* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0008 0.0001 -0.0204 0.0000 16. (1.98030) BD ( 1) C 7 - C 8 ( 49.62%) 0.7044* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.12%) 0.0001 0.5974 -0.0118 0.0015 0.0006 -0.0007 -0.0002 0.0001 0.0000 0.7995 -0.0154 0.0107 0.0020 -0.0228 0.0414 0.0041 0.0019 -0.0001 0.0000 0.0000 0.0000 0.0062 -0.0017 -0.0313 -0.0017 -0.0043 -0.0104 ( 50.38%) 0.7098* C 8 s( 36.50%)p 1.74( 63.40%)d 0.00( 0.10%) 0.0001 0.6038 -0.0194 0.0010 0.0004 -0.0005 0.0000 0.0001 -0.0001 -0.7951 0.0149 0.0065 -0.0023 -0.0088 0.0390 -0.0052 0.0016 0.0001 0.0000 -0.0001 0.0000 -0.0068 0.0014 -0.0277 -0.0030 -0.0031 -0.0108 17. (1.64386) BD ( 2) C 7 - C 8 ( 53.11%) 0.7287* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0001 -0.0002 -0.0003 0.0000 0.9996 0.0107 -0.0116 0.0026 0.0011 0.0001 0.0001 0.0001 0.0037 0.0001 0.0001 -0.0000 0.0150 0.0039 0.0153 -0.0009 -0.0000 0.0001 -0.0003 0.0002 0.0000 -0.0000 ( 46.89%) 0.6848* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0003 -0.0011 -0.0007 -0.0001 0.9996 0.0080 0.0155 0.0018 -0.0004 0.0003 0.0012 0.0003 0.0046 -0.0000 -0.0005 -0.0000 -0.0157 -0.0069 0.0120 -0.0021 -0.0000 0.0000 -0.0005 0.0003 0.0002 -0.0000 18. (1.97811) BD ( 1) C 7 - H 10 ( 61.91%) 0.7868* C 7 s( 29.35%)p 2.41( 70.61%)d 0.00( 0.04%) 0.0004 -0.5414 -0.0192 -0.0006 0.0002 -0.0032 0.0001 -0.0002 0.0000 0.4244 0.0094 -0.0020 -0.0004 0.7249 0.0165 -0.0036 -0.0022 0.0001 0.0000 0.0001 0.0000 -0.0132 -0.0085 0.0022 0.0006 -0.0124 -0.0048 ( 38.09%) 0.6172* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0009 0.0001 -0.0099 -0.0180 19. (1.97778) BD ( 1) C 8 - H 9 ( 61.09%) 0.7816* C 8 s( 29.07%)p 2.44( 70.88%)d 0.00( 0.05%) 0.0004 -0.5390 -0.0141 -0.0005 0.0018 -0.0034 0.0005 0.0004 -0.0001 -0.4173 -0.0149 0.0008 0.0009 0.7310 0.0047 0.0020 -0.0013 0.0001 -0.0001 -0.0003 0.0004 0.0139 0.0080 0.0069 -0.0020 -0.0096 -0.0075 ( 38.91%) 0.6238* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0002 0.0002 0.0085 -0.0189 20. (1.93062) BD ( 1) C 14 - C 15 ( 52.79%) 0.7266* C 14 s( 26.16%)p 2.82( 73.75%)d 0.00( 0.10%) 0.0001 0.5114 0.0071 -0.0050 0.0002 -0.7395 0.0045 0.0079 -0.0010 0.4340 -0.0025 -0.0037 -0.0021 -0.0295 0.0341 -0.0040 -0.0008 -0.0190 0.0008 -0.0143 0.0060 0.0027 0.0005 0.0154 -0.0011 -0.0110 -0.0029 ( 47.21%) 0.6871* C 15 s( 25.26%)p 2.95( 74.63%)d 0.00( 0.10%) 0.0005 0.5025 0.0091 -0.0031 -0.0002 0.7444 -0.0081 -0.0098 -0.0004 -0.4369 0.0017 0.0077 0.0030 0.0132 0.0304 -0.0017 -0.0004 -0.0241 0.0015 0.0079 -0.0055 -0.0050 0.0015 0.0132 -0.0006 -0.0122 -0.0026 21. (1.94505) BD ( 1) C 14 - H 24 ( 62.07%) 0.7879* C 14 s( 20.94%)p 3.77( 78.95%)d 0.01( 0.12%) -0.0002 0.4574 -0.0123 0.0041 -0.0002 0.6628 -0.0024 0.0054 0.0021 0.5909 0.0107 0.0033 0.0008 0.0137 0.0237 -0.0007 -0.0016 0.0262 0.0036 0.0136 -0.0050 0.0077 -0.0010 0.0045 0.0010 -0.0125 -0.0034 ( 37.93%) 0.6159* H 24 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0028 0.0003 -0.0142 -0.0109 0.0006 22. (1.97883) BD ( 1) C 14 - H 25 ( 61.32%) 0.7831* C 14 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0002 -0.4888 0.0033 -0.0023 0.0002 -0.0934 0.0079 -0.0026 -0.0002 0.4659 0.0210 -0.0020 -0.0015 0.7306 0.0017 0.0085 0.0017 0.0029 -0.0002 0.0014 0.0032 -0.0254 -0.0034 0.0115 -0.0003 -0.0067 -0.0058 ( 38.68%) 0.6219* H 25 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0014 -0.0002 0.0041 -0.0081 -0.0150 23. (1.98327) BD ( 1) C 15 - C 16 ( 50.47%) 0.7104* C 15 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.11%) 0.0001 0.5393 0.0142 -0.0046 0.0000 -0.1009 0.0189 0.0001 0.0006 0.4689 -0.0268 -0.0046 0.0009 0.6903 0.0090 -0.0111 -0.0014 -0.0027 0.0018 0.0024 -0.0048 0.0228 -0.0012 -0.0046 -0.0023 0.0213 -0.0036 ( 49.53%) 0.7038* C 16 s( 27.69%)p 2.61( 72.19%)d 0.00( 0.11%) 0.0002 0.5260 0.0157 -0.0021 -0.0001 0.0950 0.0152 -0.0035 -0.0020 -0.4617 -0.0121 0.0075 0.0006 -0.7061 0.0245 0.0096 0.0013 -0.0087 0.0036 -0.0060 0.0003 0.0260 -0.0001 -0.0134 0.0047 0.0109 0.0015 24. (1.98020) BD ( 1) C 15 - H 22 ( 60.43%) 0.7774* C 15 s( 22.81%)p 3.38( 77.08%)d 0.01( 0.12%) 0.0000 -0.4774 0.0143 -0.0002 0.0004 0.6582 -0.0051 0.0041 0.0015 0.5752 0.0146 0.0014 0.0005 0.0784 -0.0169 -0.0012 -0.0001 -0.0284 -0.0021 0.0009 -0.0045 0.0009 -0.0022 0.0028 -0.0042 0.0170 -0.0003 ( 39.57%) 0.6290* H 22 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0022 -0.0002 -0.0144 -0.0101 -0.0035 25. (1.97340) BD ( 1) C 15 - H 23 ( 61.49%) 0.7841* C 15 s( 22.76%)p 3.39( 77.15%)d 0.00( 0.08%) 0.0003 -0.4770 0.0060 -0.0069 -0.0005 0.0114 -0.0120 0.0014 -0.0004 -0.5061 -0.0129 -0.0054 -0.0014 0.7174 0.0079 0.0114 0.0011 -0.0015 -0.0006 0.0048 -0.0030 0.0225 0.0040 0.0079 0.0010 -0.0151 -0.0020 ( 38.51%) 0.6206* H 23 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0008 -0.0002 -0.0021 0.0100 -0.0155 26. (1.98327) BD ( 1) C 16 - C 17 ( 49.53%) 0.7038* C 16 s( 27.69%)p 2.61( 72.19%)d 0.00( 0.11%) 0.0002 0.5260 0.0157 -0.0021 -0.0001 0.0950 0.0152 -0.0035 -0.0020 -0.4617 -0.0121 0.0075 0.0006 0.7061 -0.0245 -0.0096 -0.0013 -0.0087 0.0036 0.0060 -0.0003 -0.0260 0.0001 -0.0134 0.0047 0.0109 0.0015 ( 50.47%) 0.7104* C 17 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.11%) 0.0001 0.5393 0.0142 -0.0046 0.0000 -0.1009 0.0189 0.0001 0.0006 0.4689 -0.0268 -0.0046 0.0009 -0.6903 -0.0090 0.0111 0.0014 -0.0027 0.0018 -0.0024 0.0048 -0.0228 0.0012 -0.0046 -0.0023 0.0213 -0.0036 27. (1.96598) BD ( 1) C 16 - H 20 ( 61.52%) 0.7843* C 16 s( 22.45%)p 3.45( 77.47%)d 0.00( 0.08%) 0.0002 -0.4737 0.0099 -0.0046 -0.0004 0.7961 0.0207 0.0095 0.0019 -0.3746 0.0064 -0.0057 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0164 0.0033 0.0000 0.0000 -0.0000 0.0000 -0.0194 -0.0005 0.0133 0.0036 ( 38.48%) 0.6203* H 20 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 -0.0003 -0.0152 0.0095 -0.0000 28. (1.97770) BD ( 1) C 16 - H 21 ( 60.44%) 0.7774* C 16 s( 22.17%)p 3.51( 77.72%)d 0.00( 0.11%) -0.0001 0.4705 -0.0180 -0.0005 -0.0001 0.5882 0.0215 0.0047 0.0016 0.6562 -0.0083 0.0045 0.0014 -0.0000 0.0000 0.0000 0.0000 0.0276 0.0016 -0.0000 -0.0000 0.0000 -0.0000 0.0062 -0.0059 -0.0142 -0.0039 ( 39.56%) 0.6290* H 21 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0020 0.0002 -0.0095 -0.0149 0.0000 29. (1.98020) BD ( 1) C 17 - H 18 ( 60.43%) 0.7774* C 17 s( 22.81%)p 3.38( 77.08%)d 0.01( 0.12%) 0.0000 -0.4774 0.0143 -0.0002 0.0004 0.6582 -0.0051 0.0041 0.0015 0.5752 0.0146 0.0014 0.0005 -0.0784 0.0169 0.0012 0.0001 -0.0284 -0.0021 -0.0009 0.0045 -0.0009 0.0022 0.0028 -0.0042 0.0170 -0.0003 ( 39.57%) 0.6290* H 18 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0022 -0.0002 -0.0144 -0.0101 0.0035 30. (1.97340) BD ( 1) C 17 - H 19 ( 61.49%) 0.7841* C 17 s( 22.76%)p 3.39( 77.15%)d 0.00( 0.08%) -0.0003 0.4770 -0.0060 0.0069 0.0005 -0.0114 0.0120 -0.0014 0.0004 0.5061 0.0129 0.0054 0.0014 0.7174 0.0079 0.0114 0.0011 0.0015 0.0006 0.0048 -0.0030 0.0225 0.0040 -0.0079 -0.0010 0.0151 0.0020 ( 38.51%) 0.6206* H 19 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0008 0.0002 0.0021 -0.0100 -0.0155 31. (1.99913) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 -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 32. (1.99906) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -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 33. (1.99885) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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 34. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 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 35. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0003 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 36. (1.99917) CR ( 1) C 6 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 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 37. (1.99915) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0003 -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 38. (1.99909) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -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 39. (1.99913) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 -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 40. (1.99926) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0003 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 41. (1.99927) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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. (1.99926) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0003 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 43. (0.59993) LP*( 1) C 2 s( 0.01%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0071 -0.0012 0.0002 0.0002 -0.9994 0.0268 0.0079 0.0004 -0.0058 0.0069 0.0027 -0.0008 0.0000 0.0000 0.0000 -0.0000 0.0136 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0006 0.0002 -0.0011 0.0001 44. (1.05610) LP ( 1) C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0019 0.0026 -0.0008 -0.0006 0.9999 -0.0063 0.0020 0.0009 0.0056 -0.0084 -0.0035 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0089 -0.0016 -0.0000 0.0000 0.0000 0.0000 -0.0004 0.0003 0.0005 -0.0001 45. (0.83226) LP*( 1) C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0015 0.0003 0.0008 0.0002 0.9996 0.0107 0.0138 0.0038 0.0040 0.0003 0.0003 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0234 -0.0012 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0002 -0.0001 46. (0.00616) RY*( 1) C 1 s( 0.66%)p99.99( 95.80%)d 5.40( 3.54%) -0.0000 0.0163 0.0792 0.0003 -0.0048 0.0041 -0.0671 0.0483 -0.0111 0.0263 -0.7681 -0.0041 -0.0125 -0.0227 0.5981 0.0367 0.0249 -0.0763 -0.0167 0.0597 0.0128 -0.0390 -0.0749 -0.0326 -0.0118 -0.0040 0.1314 47. (0.00117) RY*( 2) C 1 s( 34.49%)p 1.26( 43.45%)d 0.64( 22.06%) 0.0000 -0.0100 0.5349 0.2423 0.0012 0.0093 -0.4829 -0.1142 0.0227 0.0219 0.1274 0.2135 -0.1155 0.0219 0.0422 0.3218 -0.0789 -0.2024 -0.1131 0.0313 -0.2539 0.1847 0.0940 -0.0560 -0.1814 0.1186 -0.0917 48. (0.00083) RY*( 3) C 1 s( 5.75%)p14.33( 82.43%)d 2.05( 11.82%) -0.0000 0.0189 0.2255 -0.0764 -0.0225 -0.0046 0.0643 0.1716 0.0994 0.0096 0.5466 -0.1168 -0.0883 0.0041 0.6578 -0.1616 -0.0411 0.0018 0.0793 0.1635 0.1527 -0.2310 -0.0326 0.0301 0.0092 -0.0222 -0.0768 49. (0.00050) RY*( 4) C 1 s( 24.43%)p 1.60( 39.13%)d 1.49( 36.45%) 0.0000 0.0116 -0.2271 0.4388 -0.0025 -0.0276 -0.0760 -0.4046 0.2643 0.0077 0.0967 0.2298 -0.0707 0.0096 0.2499 -0.1320 -0.0637 0.2478 0.0060 -0.3659 0.1402 0.2303 -0.1473 -0.0000 0.2644 0.0463 0.0516 50. (0.00037) RY*( 5) C 1 s( 9.37%)p 8.04( 75.32%)d 1.63( 15.31%) 0.0000 0.0055 0.2039 0.2259 -0.0322 0.0082 0.7557 0.0125 0.0906 -0.0013 0.0162 0.1477 0.1112 0.0072 0.0608 0.3613 0.0705 0.0790 0.0720 0.2049 -0.1611 0.2670 -0.0102 -0.0117 0.0263 0.0179 0.0349 51. (0.00038) RY*( 6) C 1 s( 7.89%)p 4.25( 33.53%)d 7.42( 58.58%) -0.0000 -0.0007 0.0743 0.2707 -0.0087 0.0003 0.1713 0.2312 0.0261 0.0042 -0.1222 0.2894 0.0445 -0.0069 -0.0838 -0.3246 0.1965 -0.1875 -0.0629 -0.1536 0.1998 -0.2028 0.0302 -0.0361 -0.1852 0.4698 -0.4299 52. (0.00023) RY*( 7) C 1 s( 15.45%)p 2.38( 36.71%)d 3.10( 47.84%) -0.0000 0.0056 0.3903 0.0454 0.0115 0.0098 0.1950 -0.1942 -0.2134 -0.0062 -0.0360 0.1950 -0.1083 -0.0128 -0.1226 -0.4088 -0.1109 -0.2454 0.0521 -0.1208 -0.1837 -0.2728 0.0474 -0.2049 0.3511 -0.2497 0.2507 53. (0.00018) RY*( 8) C 1 s( 4.41%)p 7.86( 34.67%)d13.81( 60.91%) -0.0000 0.0020 0.1452 0.1499 -0.0238 0.0166 0.1040 0.0314 0.0918 -0.0079 -0.0161 -0.5635 -0.0232 0.0041 -0.0319 0.0176 0.0806 -0.4333 -0.1170 -0.3585 -0.0509 0.1382 -0.2631 0.3807 0.1271 -0.0990 -0.1317 54. (0.00011) RY*( 9) C 1 s( 4.20%)p 4.67( 19.61%)d18.13( 76.19%) -0.0000 0.0016 0.0719 0.1902 0.0258 0.0019 -0.0134 -0.3946 0.0319 -0.0141 -0.1139 -0.1173 0.0831 -0.0172 -0.0484 0.0027 -0.0520 0.2598 0.1220 0.2390 -0.1846 -0.4694 0.1748 0.5514 0.0116 0.0920 -0.1574 55. (0.00009) RY*(10) C 1 s( 9.38%)p 4.21( 39.47%)d 5.45( 51.15%) 56. (0.00007) RY*(11) C 1 s( 19.63%)p 2.48( 48.69%)d 1.61( 31.67%) 57. (0.00004) RY*(12) C 1 s( 17.77%)p 2.32( 41.27%)d 2.30( 40.96%) 58. (0.00004) RY*(13) C 1 s( 15.76%)p 2.54( 40.05%)d 2.80( 44.18%) 59. (0.00002) RY*(14) C 1 s( 6.96%)p 6.29( 43.77%)d 7.08( 49.26%) 60. (0.00003) RY*(15) C 1 s( 13.19%)p 3.13( 41.30%)d 3.45( 45.51%) 61. (0.00002) RY*(16) C 1 s( 0.98%)p28.26( 27.74%)d72.64( 71.28%) 62. (0.00000) RY*(17) C 1 s( 91.91%)p 0.05( 4.15%)d 0.04( 3.94%) 63. (0.00001) RY*(18) C 1 s( 5.18%)p 3.43( 17.77%)d14.88( 77.05%) 64. (0.00000) RY*(19) C 1 s( 0.54%)p38.54( 20.75%)d99.99( 78.71%) 65. (0.00001) RY*(20) C 1 s( 7.21%)p 5.65( 40.74%)d 7.22( 52.06%) 66. (0.00000) RY*(21) C 1 s( 0.54%)p33.19( 17.79%)d99.99( 81.67%) 67. (0.00000) RY*(22) C 1 s( 4.38%)p12.85( 56.25%)d 8.99( 39.37%) 68. (0.00624) RY*( 1) C 2 s( 0.00%)p 1.00( 96.42%)d 0.04( 3.58%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0040 0.9799 -0.0610 0.0194 -0.0000 -0.0000 0.0228 0.0262 -0.0278 0.1838 -0.0000 0.0000 0.0000 -0.0000 69. (0.00272) RY*( 2) C 2 s( 7.02%)p10.64( 74.66%)d 2.61( 18.32%) 0.0000 0.0092 0.2196 -0.1479 -0.0031 0.0105 0.6984 0.0945 0.0028 0.0223 -0.4888 0.0942 -0.0385 0.0000 -0.0000 -0.0000 0.0000 -0.3792 -0.1374 -0.0000 0.0000 0.0000 -0.0000 -0.0882 0.0125 -0.0397 -0.1048 70. (0.00252) RY*( 3) C 2 s( 10.44%)p 3.79( 39.57%)d 4.79( 49.99%) 0.0000 0.0116 0.2799 0.1606 0.0115 -0.0058 -0.1990 0.0474 -0.0230 0.0131 -0.5256 -0.2722 0.0533 -0.0000 0.0000 0.0000 -0.0000 0.2978 0.0008 0.0000 -0.0000 -0.0000 0.0000 0.4683 -0.3549 -0.1824 -0.1806 71. (0.00139) RY*( 4) C 2 s( 38.06%)p 1.44( 54.68%)d 0.19( 7.26%) 0.0000 0.0026 0.6142 -0.0556 -0.0180 0.0114 0.2888 -0.0138 0.0054 0.0068 0.6202 -0.2657 -0.0876 -0.0000 0.0000 0.0000 -0.0000 0.0733 -0.0160 0.0000 -0.0000 -0.0000 0.0000 0.0766 -0.1952 0.0030 -0.1516 72. (0.00064) RY*( 5) C 2 s( 0.00%)p 1.00( 16.17%)d 5.19( 83.83%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0024 0.0873 -0.3622 -0.1512 -0.0000 -0.0000 -0.0043 0.2122 0.7461 -0.4865 0.0000 -0.0000 0.0000 -0.0000 73. (0.00055) RY*( 6) C 2 s( 28.67%)p 0.27( 7.70%)d 2.22( 63.63%) -0.0000 0.0010 0.4780 0.2413 0.0024 0.0012 -0.0438 0.1321 -0.0039 -0.0033 -0.0705 0.1734 0.1503 -0.0000 0.0000 0.0000 -0.0000 0.1034 0.0261 -0.0000 0.0000 0.0000 -0.0000 -0.0528 0.3160 -0.2400 0.6817 74. (0.00032) RY*( 7) C 2 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0043 -0.0762 -0.4154 0.0667 -0.0000 -0.0000 0.1554 0.8105 -0.3619 0.0719 0.0000 0.0000 -0.0000 0.0000 75. (0.00029) RY*( 8) C 2 s( 4.55%)p 6.36( 28.94%)d14.63( 66.52%) 0.0000 -0.0118 0.1762 0.1041 -0.0587 0.0020 0.0487 -0.4441 0.1680 0.0129 -0.2256 -0.1005 0.0188 0.0000 -0.0000 -0.0000 -0.0000 0.3693 0.3448 0.0000 0.0000 -0.0000 0.0000 -0.5990 0.0791 0.0807 -0.1958 76. (0.00020) RY*( 9) C 2 s( 0.00%)p 1.00( 12.97%)d 6.71( 87.03%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0137 0.0511 -0.2443 -0.2591 -0.0000 0.0000 0.6795 -0.3464 -0.3438 -0.4127 -0.0000 0.0000 -0.0000 0.0000 77. (0.00017) RY*(10) C 2 s( 30.41%)p 1.27( 38.60%)d 1.02( 30.98%) 0.0000 -0.0160 0.3932 -0.3796 -0.0720 -0.0234 -0.6008 0.0569 -0.0745 -0.0018 -0.1134 -0.0540 0.0038 -0.0000 -0.0000 -0.0000 0.0000 -0.4315 -0.1294 -0.0000 -0.0000 0.0000 0.0000 -0.2935 0.0117 0.0128 -0.1431 78. (0.00010) RY*(11) C 2 s( 11.98%)p 1.24( 14.91%)d 6.10( 73.11%) 79. (0.00011) RY*(12) C 2 s( 0.00%)p 1.00( 14.01%)d 6.14( 85.99%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0086 -0.0688 0.2902 0.2259 -0.0000 -0.0000 0.7159 0.1375 0.4165 0.3938 -0.0000 -0.0000 0.0000 -0.0000 80. (0.00007) RY*(13) C 2 s( 45.09%)p 0.07( 2.98%)d 1.15( 51.94%) 81. (0.00005) RY*(14) C 2 s( 0.00%)p 1.00( 50.30%)d 0.99( 49.70%) 82. (0.00004) RY*(15) C 2 s( 7.75%)p10.44( 80.94%)d 1.46( 11.31%) 83. (0.00003) RY*(16) C 2 s( 3.20%)p 8.53( 27.32%)d21.69( 69.48%) 84. (0.00002) RY*(17) C 2 s( 0.00%)p 1.00( 91.89%)d 0.09( 8.11%) 85. (0.00001) RY*(18) C 2 s( 5.86%)p13.22( 77.51%)d 2.84( 16.63%) 86. (0.00000) RY*(19) C 2 s( 0.31%)p99.99( 95.17%)d14.59( 4.52%) 87. (0.00000) RY*(20) C 2 s( 3.35%)p 2.42( 8.10%)d26.41( 88.55%) 88. (0.00000) RY*(21) C 2 s( 94.08%)p 0.03( 3.10%)d 0.03( 2.82%) 89. (0.00000) RY*(22) C 2 s( 9.28%)p 4.94( 45.90%)d 4.83( 44.82%) 90. (0.00794) RY*( 1) C 3 s( 2.55%)p36.53( 93.02%)d 1.74( 4.43%) 0.0000 0.0028 0.1579 0.0221 0.0067 0.0071 -0.0899 -0.0182 0.0014 -0.0206 0.9589 -0.0352 0.0260 0.0000 0.0000 0.0000 -0.0000 -0.0039 0.0099 0.0000 -0.0000 0.0000 -0.0000 -0.0330 -0.0781 0.0632 -0.1817 91. (0.00769) RY*( 2) C 3 s( 0.00%)p 1.00( 95.59%)d 0.05( 4.41%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0009 0.9776 -0.0025 -0.0124 0.0000 -0.0000 0.0090 -0.0064 0.0918 -0.1886 0.0000 0.0000 -0.0000 0.0000 92. (0.00188) RY*( 3) C 3 s( 1.99%)p44.31( 88.02%)d 5.03( 10.00%) 0.0000 0.0034 0.0586 0.1278 0.0089 -0.0004 -0.6243 -0.1675 0.0055 -0.0038 0.0052 0.6799 -0.0058 -0.0000 -0.0000 -0.0000 0.0000 -0.0601 0.0722 -0.0000 0.0000 0.0000 -0.0000 -0.0178 0.0902 -0.2244 0.1798 93. (0.00157) RY*( 4) C 3 s( 0.00%)p 1.00( 94.85%)d 0.05( 5.15%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0094 0.0472 0.9718 -0.0426 -0.0000 0.0000 0.0507 -0.0238 -0.0472 0.2148 -0.0000 0.0000 -0.0000 0.0000 94. (0.00092) RY*( 5) C 3 s( 12.43%)p 2.85( 35.44%)d 4.19( 52.13%) 0.0000 -0.0048 0.3409 -0.0790 -0.0432 0.0016 0.5197 -0.1136 0.0053 -0.0076 0.0739 0.2309 -0.1120 0.0000 0.0000 -0.0000 -0.0000 0.2443 -0.0690 0.0000 -0.0000 -0.0000 0.0000 -0.4414 0.2130 -0.4186 0.2034 95. (0.00090) RY*( 6) C 3 s( 0.00%)p 1.00( 15.68%)d 5.38( 84.32%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0011 -0.1466 0.1468 0.3373 0.0000 -0.0000 -0.0130 0.0021 0.8370 -0.3774 -0.0000 0.0000 -0.0000 0.0000 96. (0.00073) RY*( 7) C 3 s( 35.03%)p 1.23( 43.03%)d 0.63( 21.94%) -0.0000 -0.0050 0.5824 -0.1050 0.0010 0.0006 0.0008 0.6177 0.0356 -0.0064 -0.1044 0.1411 0.1289 -0.0000 -0.0000 0.0000 -0.0000 -0.4457 -0.0231 -0.0000 0.0000 0.0000 -0.0000 -0.0406 0.0162 0.1083 -0.0811 97. (0.00050) RY*( 8) C 3 s( 27.94%)p 0.89( 24.75%)d 1.69( 47.32%) 0.0000 0.0041 0.5284 0.0116 0.0034 -0.0041 0.0844 -0.4025 0.0143 0.0004 -0.1600 0.1931 0.1234 0.0000 -0.0000 -0.0000 -0.0000 0.3755 -0.0070 -0.0000 -0.0000 0.0000 -0.0000 0.2952 -0.1568 0.3877 -0.2646 98. (0.00040) RY*( 9) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0007 -0.0063 -0.0130 0.0100 0.0000 -0.0000 0.7036 0.7099 -0.0056 -0.0263 -0.0000 -0.0000 0.0000 -0.0000 99. (0.00025) RY*(10) C 3 s( 18.74%)p 1.49( 27.90%)d 2.85( 53.36%) 0.0000 0.0161 0.3340 -0.2233 0.1602 -0.0018 -0.1834 -0.1842 0.0148 -0.0087 -0.0382 -0.3733 -0.2652 0.0000 -0.0000 -0.0000 -0.0000 -0.1310 -0.0500 -0.0000 0.0000 0.0000 -0.0000 0.3946 -0.1479 -0.5800 0.0024 100. (0.00020) RY*(11) C 3 s( 2.29%)p17.29( 39.66%)d25.31( 58.05%) -0.0000 -0.0052 0.1360 -0.0028 0.0664 -0.0107 -0.3764 0.4219 -0.0262 -0.0027 -0.0541 -0.2618 0.0683 0.0000 -0.0000 -0.0000 -0.0000 0.6894 0.2606 -0.0000 0.0000 0.0000 0.0000 -0.1701 0.0369 -0.0802 0.0250 101. (0.00011) RY*(12) C 3 s( 43.71%)p 0.66( 28.80%)d 0.63( 27.49%) -0.0000 -0.0162 0.2783 0.5994 -0.0093 -0.0017 -0.1999 -0.2699 -0.0156 -0.0035 -0.1126 -0.3777 -0.1399 0.0000 0.0000 -0.0000 0.0000 -0.2154 -0.0485 -0.0000 0.0000 0.0000 0.0000 -0.4568 0.0091 0.1295 0.0252 102. (0.00010) RY*(13) C 3 s( 0.00%)p 1.00( 53.47%)d 0.87( 46.53%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0123 -0.0262 0.0892 0.7252 0.0000 0.0000 0.1400 -0.1669 -0.4965 -0.4139 0.0000 -0.0000 -0.0000 -0.0000 103. (0.00008) RY*(14) C 3 s( 16.91%)p 0.73( 12.34%)d 4.18( 70.75%) 104. (0.00006) RY*(15) C 3 s( 30.44%)p 0.98( 29.86%)d 1.30( 39.69%) 105. (0.00004) RY*(16) C 3 s( 0.00%)p 1.00( 38.85%)d 1.57( 61.15%) 106. (0.00004) RY*(17) C 3 s( 12.96%)p 5.23( 67.81%)d 1.48( 19.22%) 107. (0.00002) RY*(18) C 3 s( 0.00%)p 1.00( 1.58%)d62.44( 98.42%) 108. (0.00000) RY*(19) C 3 s( 93.63%)p 0.04( 3.72%)d 0.03( 2.64%) 109. (0.00000) RY*(20) C 3 s( 0.77%)p 2.00( 1.55%)d99.99( 97.68%) 110. (0.00000) RY*(21) C 3 s( 0.60%)p 7.32( 4.43%)d99.99( 94.97%) 111. (0.00000) RY*(22) C 3 s( 0.09%)p99.99( 99.75%)d 1.96( 0.17%) 112. (0.00575) RY*( 1) C 4 s( 0.42%)p99.99( 91.87%)d18.57( 7.72%) 0.0000 -0.0146 -0.0351 0.0513 0.0086 -0.0001 0.0051 0.0125 0.0012 0.0152 -0.6345 -0.0602 -0.0119 0.0228 -0.7102 0.0803 -0.0245 -0.0068 -0.0054 -0.0059 0.0085 0.0605 -0.2491 0.0125 -0.0566 -0.0110 -0.0885 113. (0.00217) RY*( 2) C 4 s( 0.53%)p99.99( 91.66%)d14.89( 7.82%) -0.0000 -0.0175 0.0644 -0.0252 0.0127 -0.0005 -0.0041 0.0199 0.0013 0.0228 0.7417 -0.0326 -0.1279 -0.0123 -0.5851 0.0686 0.0309 -0.0166 -0.0045 0.0117 0.0024 0.1222 -0.1614 0.1763 -0.0620 0.0161 0.0393 114. (0.00105) RY*( 3) C 4 s( 0.26%)p99.99( 73.34%)d99.99( 26.40%) 0.0000 0.0008 0.0314 0.0399 0.0075 -0.0146 0.7208 0.4598 0.0445 0.0001 -0.0037 0.0015 0.0077 -0.0002 -0.0004 0.0102 -0.0057 -0.2819 -0.2094 0.3607 0.0664 -0.0285 0.0407 -0.0224 0.0143 -0.0444 0.0321 115. (0.00081) RY*( 4) C 4 s( 58.83%)p 0.10( 5.71%)d 0.60( 35.46%) -0.0000 0.0076 0.7614 0.0776 0.0505 -0.0004 -0.1187 0.0277 -0.0004 -0.0147 -0.0598 0.0898 0.0499 -0.0028 -0.1494 -0.0532 0.0522 -0.0761 -0.0051 -0.0423 0.0462 -0.4231 0.3144 0.0880 -0.0529 -0.1870 0.1466 116. (0.00053) RY*( 5) C 4 s( 2.38%)p11.62( 27.69%)d29.36( 69.93%) -0.0000 0.0037 0.1513 0.0208 -0.0216 0.0073 0.1508 -0.1226 0.0071 -0.0020 0.0246 -0.1294 0.3366 -0.0055 0.0678 0.2674 -0.1795 0.3276 0.0415 0.0665 -0.1442 0.1516 -0.3115 -0.1271 0.1478 -0.4680 0.4337 117. (0.00048) RY*( 6) C 4 s( 10.28%)p 2.28( 23.46%)d 6.44( 66.26%) -0.0000 0.0067 0.3205 -0.0027 0.0074 -0.0101 -0.2679 0.1527 -0.0306 -0.0169 -0.0327 -0.2123 0.1614 -0.0056 0.2130 -0.0045 -0.1434 -0.5323 -0.0753 -0.0918 0.2149 0.3664 -0.3929 0.1307 -0.0196 0.1134 0.0009 118. (0.00038) RY*( 7) C 4 s( 19.94%)p 0.74( 14.67%)d 3.28( 65.39%) -0.0000 0.0089 0.4061 -0.1848 0.0161 0.0098 0.2498 -0.0866 0.0532 -0.0190 -0.0732 -0.0549 -0.0273 -0.0028 0.1210 -0.2228 0.0114 0.4714 0.0448 0.1512 -0.1937 0.2081 -0.1683 0.3128 -0.1521 0.3497 -0.2332 119. (0.00018) RY*( 8) C 4 s( 20.21%)p 1.60( 32.28%)d 2.35( 47.50%) -0.0000 -0.0163 0.1327 0.4106 -0.1250 0.0008 0.0396 0.0247 0.0211 -0.0095 0.0672 -0.3484 0.0196 0.0098 0.0320 0.2686 0.3472 0.1104 0.0080 -0.0480 0.0158 -0.2556 -0.1969 -0.3368 0.1834 0.4567 -0.0211 120. (0.00013) RY*( 9) C 4 s( 57.34%)p 0.29( 16.67%)d 0.45( 26.00%) -0.0000 0.0129 -0.0347 0.7527 0.0736 0.0005 -0.0622 0.1636 0.0452 -0.0007 -0.0361 0.1273 -0.2832 -0.0076 0.1389 0.1205 -0.0493 0.1691 -0.0315 -0.0345 -0.0015 0.1992 0.0161 0.3130 -0.2453 -0.1764 -0.0030 121. (0.00008) RY*(10) C 4 s( 4.24%)p14.31( 60.66%)d 8.28( 35.10%) 122. (0.00004) RY*(11) C 4 s( 6.27%)p 2.74( 17.18%)d12.21( 76.55%) 123. (0.00003) RY*(12) C 4 s( 4.42%)p15.99( 70.74%)d 5.62( 24.84%) 124. (0.00004) RY*(13) C 4 s( 0.27%)p99.99( 42.50%)d99.99( 57.23%) 125. (0.00002) RY*(14) C 4 s( 9.83%)p 6.65( 65.43%)d 2.52( 24.73%) 126. (0.00002) RY*(15) C 4 s( 5.12%)p 3.44( 17.62%)d15.08( 77.26%) 127. (0.00002) RY*(16) C 4 s( 2.26%)p28.63( 64.62%)d14.67( 33.12%) 128. (0.00001) RY*(17) C 4 s( 7.18%)p 9.95( 71.40%)d 2.98( 21.42%) 129. (0.00000) RY*(18) C 4 s( 0.27%)p 5.53( 1.49%)d99.99( 98.24%) 130. (0.00000) RY*(19) C 4 s( 0.52%)p 5.68( 2.94%)d99.99( 96.54%) 131. (0.00000) RY*(20) C 4 s( 1.85%)p 1.11( 2.05%)d52.00( 96.10%) 132. (0.00000) RY*(21) C 4 s( 87.53%)p 0.08( 7.17%)d 0.06( 5.29%) 133. (0.00000) RY*(22) C 4 s( 0.17%)p99.99( 99.00%)d 4.80( 0.83%) 134. (0.00637) RY*( 1) C 5 s( 0.08%)p99.99( 90.48%)d99.99( 9.44%) -0.0000 0.0222 0.0141 0.0079 -0.0045 -0.0001 0.0036 0.0014 0.0000 0.0211 -0.4325 -0.0454 -0.0423 -0.0313 0.8434 0.0223 0.0240 -0.0007 -0.0003 0.0007 -0.0001 0.0668 -0.2500 -0.0614 0.0931 -0.0197 0.1210 135. (0.00223) RY*( 2) C 5 s( 0.32%)p99.99( 99.34%)d 1.09( 0.34%) 0.0000 0.0004 -0.0348 0.0420 0.0134 0.0000 -0.0040 -0.0012 -0.0002 -0.0394 -0.8558 -0.0933 0.1800 -0.0231 -0.4513 -0.0650 0.0998 -0.0015 0.0019 0.0003 0.0003 0.0368 -0.0186 -0.0207 0.0209 0.0128 0.0263 136. (0.00066) RY*( 3) C 5 s( 3.58%)p21.29( 76.16%)d 5.66( 20.26%) 0.0000 0.0003 -0.1312 0.1362 -0.0055 -0.0047 0.7956 -0.3389 0.0994 -0.0003 -0.0126 -0.0210 0.0139 0.0010 0.0276 0.0430 -0.0209 -0.1853 0.0943 0.3551 -0.1223 -0.0920 0.0684 0.0315 -0.0183 0.0543 -0.0295 137. (0.00065) RY*( 4) C 5 s( 52.66%)p 0.18( 9.31%)d 0.72( 38.02%) -0.0000 0.0052 0.7247 -0.0279 0.0246 -0.0008 0.1591 -0.0575 0.0210 0.0044 0.0640 0.1078 -0.0246 -0.0093 -0.1271 0.0138 0.1769 -0.0311 0.0262 0.0772 -0.0205 0.4607 -0.3417 -0.0127 -0.0549 -0.1897 0.0629 138. (0.00051) RY*( 5) C 5 s( 2.00%)p20.09( 40.20%)d28.88( 57.80%) -0.0000 0.0038 0.1050 -0.0940 -0.0123 -0.0003 0.0375 -0.0244 0.0064 0.0034 0.0225 -0.4410 -0.3404 0.0007 -0.0719 -0.2578 -0.1323 -0.0006 0.0160 0.0284 -0.0026 -0.0806 0.2286 -0.0700 0.2671 -0.3109 0.5875 139. (0.00025) RY*( 6) C 5 s( 9.03%)p 0.33( 2.99%)d 9.74( 87.98%) -0.0000 0.0036 0.0746 0.2909 -0.0086 -0.0010 0.0752 -0.1217 -0.0140 0.0029 -0.0004 -0.0684 -0.0408 -0.0027 0.0130 0.0383 0.0349 -0.4592 -0.5766 -0.5412 -0.1763 -0.0119 0.0589 0.0724 -0.0511 0.0113 0.0286 140. (0.00015) RY*( 7) C 5 s( 56.07%)p 0.19( 10.69%)d 0.59( 33.24%) -0.0000 0.0100 0.2776 0.6939 -0.0464 -0.0014 -0.1226 -0.0009 0.0004 0.0101 -0.0445 -0.1384 -0.1669 -0.0111 0.0865 0.0035 0.1875 0.2455 0.1771 0.0915 0.1203 -0.1405 0.2765 0.2572 -0.2116 0.0984 -0.0328 141. (0.00012) RY*( 8) C 5 s( 43.22%)p 0.17( 7.31%)d 1.14( 49.47%) -0.0000 0.0002 0.4889 -0.4374 -0.0430 0.0023 0.0354 0.0421 -0.0063 0.0048 -0.1312 0.1335 -0.0856 -0.0235 0.0758 -0.1083 0.0982 -0.1183 -0.0324 0.0139 -0.0620 -0.6067 0.2011 0.0943 0.0028 0.1383 -0.1977 142. (0.00009) RY*( 9) C 5 s( 4.80%)p 1.12( 5.36%)d18.71( 89.84%) 143. (0.00006) RY*(10) C 5 s( 0.82%)p98.01( 80.06%)d23.41( 19.13%) 144. (0.00002) RY*(11) C 5 s( 5.85%)p 9.22( 53.94%)d 6.87( 40.21%) 145. (0.00003) RY*(12) C 5 s( 21.15%)p 0.44( 9.26%)d 3.29( 69.59%) 146. (0.00002) RY*(13) C 5 s( 7.71%)p 8.30( 63.95%)d 3.68( 28.34%) 147. (0.00001) RY*(14) C 5 s( 8.88%)p 2.61( 23.15%)d 7.65( 67.97%) 148. (0.00000) RY*(15) C 5 s( 1.08%)p12.07( 13.08%)d79.22( 85.84%) 149. (0.00000) RY*(16) C 5 s( 0.42%)p12.88( 5.39%)d99.99( 94.19%) 150. (0.00000) RY*(17) C 5 s( 71.04%)p 0.22( 15.89%)d 0.18( 13.07%) 151. (0.00001) RY*(18) C 5 s( 1.02%)p95.84( 98.14%)d 0.82( 0.84%) 152. (0.00001) RY*(19) C 5 s( 6.71%)p12.68( 85.06%)d 1.23( 8.23%) 153. (0.00000) RY*(20) C 5 s( 2.68%)p 2.99( 8.02%)d33.29( 89.30%) 154. (0.00000) RY*(21) C 5 s( 0.65%)p99.99( 97.86%)d 2.32( 1.50%) 155. (0.00001) RY*(22) C 5 s( 0.36%)p12.65( 4.53%)d99.99( 95.11%) 156. (0.00609) RY*( 1) C 6 s( 0.69%)p99.99( 90.31%)d12.95( 8.99%) -0.0000 -0.0208 0.0708 -0.0380 0.0071 -0.0001 -0.0000 0.0030 0.0007 -0.0359 0.9458 -0.0790 0.0327 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0415 0.1091 -0.0836 0.2633 157. (0.00203) RY*( 2) C 6 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0449 0.9669 0.0471 -0.2381 0.0000 -0.0000 -0.0015 -0.0006 0.0418 -0.0497 -0.0000 0.0000 -0.0000 0.0000 158. (0.00070) RY*( 3) C 6 s( 38.95%)p 0.13( 4.97%)d 1.44( 56.08%) 0.0000 0.0069 0.6211 0.0288 0.0531 -0.0013 0.1152 0.0747 0.0279 0.0034 0.1159 0.1103 -0.0665 0.0000 0.0000 -0.0000 0.0000 -0.0625 0.0218 -0.0000 0.0000 -0.0000 0.0000 0.3543 -0.2802 0.5001 -0.3200 159. (0.00065) RY*( 4) C 6 s( 0.00%)p 1.00( 48.58%)d 1.06( 51.42%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0011 -0.1154 0.6719 -0.1450 -0.0000 0.0000 0.0016 -0.0026 0.3362 -0.6333 0.0000 -0.0000 0.0000 -0.0000 160. (0.00042) RY*( 5) C 6 s( 2.33%)p29.89( 69.66%)d12.02( 28.01%) -0.0000 -0.0010 -0.0653 0.1367 0.0189 -0.0018 0.7549 0.3179 0.1517 0.0005 -0.0215 0.0180 0.0438 -0.0000 -0.0000 0.0000 -0.0000 -0.4732 0.1848 -0.0000 -0.0000 0.0000 -0.0000 -0.0799 0.0456 -0.0886 0.0752 161. (0.00033) RY*( 6) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0021 -0.0028 0.0021 -0.0000 0.0000 0.8597 0.5107 0.0044 -0.0014 0.0000 -0.0000 0.0000 -0.0000 162. (0.00014) RY*( 7) C 6 s( 45.36%)p 0.08( 3.76%)d 1.12( 50.88%) -0.0000 -0.0195 -0.3756 0.5561 -0.0537 -0.0006 -0.0446 -0.0031 -0.0043 -0.0289 0.0822 -0.1493 -0.0757 -0.0000 -0.0000 -0.0000 -0.0000 0.0334 -0.0141 -0.0000 0.0000 0.0000 -0.0000 -0.1660 0.1453 0.6768 0.0274 163. (0.00011) RY*( 8) C 6 s( 57.74%)p 0.25( 14.57%)d 0.48( 27.69%) 0.0000 0.0034 0.5524 0.5146 -0.0865 -0.0013 -0.0751 0.0067 -0.0027 0.0191 -0.1547 -0.0001 -0.3402 -0.0000 -0.0000 -0.0000 -0.0000 0.0662 -0.0294 -0.0000 0.0000 0.0000 -0.0000 -0.1463 0.1535 -0.2359 0.4136 164. (0.00006) RY*( 9) C 6 s( 37.72%)p 1.10( 41.61%)d 0.55( 20.67%) 165. (0.00004) RY*(10) C 6 s( 0.00%)p 1.00( 47.89%)d 1.09( 52.11%) 166. (0.00002) RY*(11) C 6 s( 0.00%)p 1.00( 60.24%)d 0.66( 39.76%) 167. (0.00002) RY*(12) C 6 s( 12.00%)p 3.43( 41.16%)d 3.90( 46.84%) 168. (0.00001) RY*(13) C 6 s( 0.00%)p 1.00( 42.42%)d 1.36( 57.58%) 169. (0.00002) RY*(14) C 6 s( 6.86%)p 4.08( 27.98%)d 9.50( 65.16%) 170. (0.00001) RY*(15) C 6 s( 6.34%)p13.47( 85.44%)d 1.30( 8.22%) 171. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 1.37%)d71.83( 98.63%) 172. (0.00000) RY*(17) C 6 s( 0.15%)p99.99( 99.21%)d 4.16( 0.64%) 173. (0.00000) RY*(18) C 6 s( 83.03%)p 0.13( 10.60%)d 0.08( 6.37%) 174. (0.00000) RY*(19) C 6 s( 5.46%)p13.61( 74.38%)d 3.69( 20.15%) 175. (0.00000) RY*(20) C 6 s( 3.06%)p 1.12( 3.44%)d30.56( 93.50%) 176. (0.00000) RY*(21) C 6 s( 0.26%)p99.99( 30.06%)d99.99( 69.69%) 177. (0.00000) RY*(22) C 6 s( 0.18%)p16.48( 2.95%)d99.99( 96.87%) 178. (0.00637) RY*( 1) C 7 s( 0.08%)p99.99( 90.48%)d99.99( 9.44%) -0.0000 0.0222 0.0141 0.0079 -0.0045 -0.0001 0.0036 0.0014 0.0000 0.0211 -0.4325 -0.0454 -0.0423 0.0313 -0.8434 -0.0223 -0.0240 -0.0007 -0.0003 -0.0007 0.0001 -0.0668 0.2500 -0.0614 0.0931 -0.0197 0.1210 179. (0.00223) RY*( 2) C 7 s( 0.32%)p99.99( 99.34%)d 1.09( 0.34%) 0.0000 0.0004 -0.0348 0.0420 0.0134 0.0000 -0.0040 -0.0012 -0.0002 -0.0394 -0.8558 -0.0933 0.1800 0.0231 0.4513 0.0650 -0.0998 -0.0015 0.0019 -0.0003 -0.0003 -0.0368 0.0186 -0.0207 0.0209 0.0128 0.0263 180. (0.00066) RY*( 3) C 7 s( 3.58%)p21.29( 76.16%)d 5.66( 20.26%) 0.0000 0.0003 -0.1312 0.1362 -0.0055 -0.0047 0.7956 -0.3389 0.0994 -0.0003 -0.0126 -0.0210 0.0139 -0.0010 -0.0276 -0.0430 0.0209 -0.1853 0.0943 -0.3551 0.1223 0.0920 -0.0684 0.0315 -0.0183 0.0543 -0.0295 181. (0.00065) RY*( 4) C 7 s( 52.66%)p 0.18( 9.31%)d 0.72( 38.02%) -0.0000 0.0052 0.7247 -0.0279 0.0246 -0.0008 0.1591 -0.0575 0.0210 0.0044 0.0640 0.1078 -0.0246 0.0093 0.1271 -0.0138 -0.1769 -0.0311 0.0262 -0.0772 0.0205 -0.4607 0.3417 -0.0127 -0.0549 -0.1897 0.0629 182. (0.00051) RY*( 5) C 7 s( 2.00%)p20.09( 40.20%)d28.88( 57.80%) -0.0000 0.0038 0.1050 -0.0940 -0.0123 -0.0003 0.0375 -0.0244 0.0064 0.0034 0.0225 -0.4410 -0.3404 -0.0007 0.0719 0.2578 0.1323 -0.0006 0.0160 -0.0284 0.0026 0.0806 -0.2286 -0.0700 0.2671 -0.3109 0.5875 183. (0.00025) RY*( 6) C 7 s( 9.03%)p 0.33( 2.99%)d 9.74( 87.98%) -0.0000 0.0036 0.0746 0.2909 -0.0086 -0.0010 0.0752 -0.1217 -0.0140 0.0029 -0.0004 -0.0684 -0.0408 0.0027 -0.0130 -0.0383 -0.0349 -0.4592 -0.5766 0.5412 0.1763 0.0119 -0.0589 0.0724 -0.0511 0.0113 0.0286 184. (0.00015) RY*( 7) C 7 s( 56.07%)p 0.19( 10.69%)d 0.59( 33.24%) -0.0000 0.0100 0.2776 0.6939 -0.0464 -0.0014 -0.1226 -0.0009 0.0004 0.0101 -0.0445 -0.1384 -0.1669 0.0111 -0.0865 -0.0035 -0.1875 0.2455 0.1771 -0.0915 -0.1203 0.1405 -0.2765 0.2572 -0.2116 0.0984 -0.0328 185. (0.00012) RY*( 8) C 7 s( 43.22%)p 0.17( 7.31%)d 1.14( 49.47%) -0.0000 0.0002 0.4889 -0.4374 -0.0430 0.0023 0.0354 0.0421 -0.0063 0.0048 -0.1312 0.1335 -0.0856 0.0235 -0.0758 0.1083 -0.0982 -0.1183 -0.0324 -0.0139 0.0620 0.6067 -0.2011 0.0943 0.0028 0.1383 -0.1977 186. (0.00009) RY*( 9) C 7 s( 4.80%)p 1.12( 5.36%)d18.71( 89.84%) 187. (0.00006) RY*(10) C 7 s( 0.82%)p98.01( 80.06%)d23.41( 19.13%) 188. (0.00002) RY*(11) C 7 s( 5.85%)p 9.22( 53.94%)d 6.87( 40.21%) 189. (0.00003) RY*(12) C 7 s( 21.15%)p 0.44( 9.26%)d 3.29( 69.59%) 190. (0.00002) RY*(13) C 7 s( 7.71%)p 8.30( 63.95%)d 3.68( 28.34%) 191. (0.00001) RY*(14) C 7 s( 8.88%)p 2.61( 23.15%)d 7.65( 67.97%) 192. (0.00000) RY*(15) C 7 s( 1.08%)p12.07( 13.08%)d79.22( 85.84%) 193. (0.00000) RY*(16) C 7 s( 0.42%)p12.88( 5.39%)d99.99( 94.19%) 194. (0.00000) RY*(17) C 7 s( 71.04%)p 0.22( 15.89%)d 0.18( 13.07%) 195. (0.00001) RY*(18) C 7 s( 1.02%)p95.84( 98.14%)d 0.82( 0.84%) 196. (0.00001) RY*(19) C 7 s( 6.71%)p12.68( 85.06%)d 1.23( 8.23%) 197. (0.00000) RY*(20) C 7 s( 2.68%)p 2.99( 8.02%)d33.29( 89.30%) 198. (0.00000) RY*(21) C 7 s( 0.65%)p99.99( 97.86%)d 2.32( 1.50%) 199. (0.00001) RY*(22) C 7 s( 0.36%)p12.65( 4.53%)d99.99( 95.11%) 200. (0.00575) RY*( 1) C 8 s( 0.42%)p99.99( 91.87%)d18.57( 7.72%) 0.0000 -0.0146 -0.0351 0.0513 0.0086 -0.0001 0.0051 0.0125 0.0012 0.0152 -0.6345 -0.0602 -0.0119 -0.0228 0.7102 -0.0803 0.0245 -0.0068 -0.0054 0.0059 -0.0085 -0.0605 0.2491 0.0125 -0.0566 -0.0110 -0.0885 201. (0.00217) RY*( 2) C 8 s( 0.53%)p99.99( 91.66%)d14.89( 7.82%) 0.0000 -0.0175 0.0644 -0.0252 0.0127 -0.0005 -0.0041 0.0199 0.0013 0.0228 0.7417 -0.0326 -0.1279 0.0123 0.5851 -0.0686 -0.0309 -0.0166 -0.0045 -0.0117 -0.0024 -0.1222 0.1614 0.1763 -0.0620 0.0161 0.0393 202. (0.00105) RY*( 3) C 8 s( 0.26%)p99.99( 73.34%)d99.99( 26.40%) -0.0000 0.0008 0.0314 0.0399 0.0075 -0.0146 0.7208 0.4598 0.0445 0.0001 -0.0037 0.0015 0.0077 0.0002 0.0004 -0.0102 0.0057 -0.2819 -0.2094 -0.3607 -0.0664 0.0285 -0.0407 -0.0224 0.0143 -0.0444 0.0321 203. (0.00081) RY*( 4) C 8 s( 58.83%)p 0.10( 5.71%)d 0.60( 35.46%) -0.0000 0.0076 0.7614 0.0776 0.0505 -0.0004 -0.1187 0.0277 -0.0004 -0.0147 -0.0598 0.0898 0.0499 0.0028 0.1494 0.0532 -0.0522 -0.0761 -0.0051 0.0423 -0.0462 0.4231 -0.3144 0.0880 -0.0529 -0.1870 0.1466 204. (0.00053) RY*( 5) C 8 s( 2.38%)p11.62( 27.69%)d29.36( 69.93%) -0.0000 0.0037 0.1513 0.0208 -0.0216 0.0073 0.1508 -0.1226 0.0071 -0.0020 0.0246 -0.1294 0.3366 0.0055 -0.0678 -0.2674 0.1795 0.3276 0.0415 -0.0665 0.1442 -0.1516 0.3115 -0.1271 0.1478 -0.4680 0.4337 205. (0.00048) RY*( 6) C 8 s( 10.28%)p 2.28( 23.46%)d 6.44( 66.26%) -0.0000 0.0067 0.3205 -0.0027 0.0074 -0.0101 -0.2679 0.1527 -0.0306 -0.0169 -0.0327 -0.2123 0.1614 0.0056 -0.2130 0.0045 0.1434 -0.5323 -0.0753 0.0918 -0.2149 -0.3664 0.3929 0.1307 -0.0196 0.1134 0.0009 206. (0.00038) RY*( 7) C 8 s( 19.94%)p 0.74( 14.67%)d 3.28( 65.39%) -0.0000 0.0089 0.4061 -0.1848 0.0161 0.0098 0.2498 -0.0866 0.0532 -0.0190 -0.0732 -0.0549 -0.0273 0.0028 -0.1210 0.2228 -0.0114 0.4714 0.0448 -0.1512 0.1937 -0.2081 0.1683 0.3128 -0.1521 0.3497 -0.2332 207. (0.00018) RY*( 8) C 8 s( 20.21%)p 1.60( 32.28%)d 2.35( 47.50%) 0.0000 -0.0163 0.1327 0.4106 -0.1250 0.0008 0.0396 0.0247 0.0211 -0.0095 0.0672 -0.3484 0.0196 -0.0098 -0.0320 -0.2686 -0.3472 0.1104 0.0080 0.0480 -0.0158 0.2556 0.1969 -0.3368 0.1834 0.4567 -0.0211 208. (0.00013) RY*( 9) C 8 s( 57.34%)p 0.29( 16.67%)d 0.45( 26.00%) -0.0000 0.0129 -0.0347 0.7527 0.0736 0.0005 -0.0622 0.1636 0.0452 -0.0007 -0.0361 0.1273 -0.2832 0.0076 -0.1389 -0.1205 0.0493 0.1691 -0.0315 0.0345 0.0015 -0.1992 -0.0161 0.3130 -0.2453 -0.1764 -0.0030 209. (0.00008) RY*(10) C 8 s( 4.24%)p14.31( 60.66%)d 8.28( 35.10%) 210. (0.00004) RY*(11) C 8 s( 6.27%)p 2.74( 17.18%)d12.21( 76.55%) 211. (0.00003) RY*(12) C 8 s( 4.42%)p15.99( 70.74%)d 5.62( 24.84%) 212. (0.00004) RY*(13) C 8 s( 0.27%)p99.99( 42.50%)d99.99( 57.23%) 213. (0.00002) RY*(14) C 8 s( 9.83%)p 6.65( 65.43%)d 2.52( 24.73%) 214. (0.00002) RY*(15) C 8 s( 5.12%)p 3.44( 17.62%)d15.08( 77.26%) 215. (0.00002) RY*(16) C 8 s( 2.26%)p28.63( 64.62%)d14.67( 33.12%) 216. (0.00001) RY*(17) C 8 s( 7.18%)p 9.95( 71.40%)d 2.98( 21.42%) 217. (0.00000) RY*(18) C 8 s( 0.27%)p 5.53( 1.49%)d99.99( 98.24%) 218. (0.00000) RY*(19) C 8 s( 0.52%)p 5.68( 2.94%)d99.99( 96.54%) 219. (0.00000) RY*(20) C 8 s( 1.85%)p 1.11( 2.05%)d52.00( 96.10%) 220. (0.00000) RY*(21) C 8 s( 87.53%)p 0.08( 7.17%)d 0.06( 5.29%) 221. (0.00000) RY*(22) C 8 s( 0.17%)p99.99( 99.00%)d 4.80( 0.83%) 222. (0.00096) RY*( 1) H 9 s( 96.15%)p 0.04( 3.85%) -0.0008 0.9805 0.0048 0.0244 -0.1526 -0.1211 223. (0.00019) RY*( 2) H 9 s( 92.32%)p 0.08( 7.68%) 0.0054 -0.0326 0.9602 -0.0001 0.0384 -0.2745 224. (0.00019) RY*( 3) H 9 s( 0.06%)p99.99( 99.94%) -0.0007 0.0245 0.0063 -0.9994 -0.0158 0.0174 225. (0.00006) RY*( 4) H 9 s( 9.11%)p 9.97( 90.89%) 226. (0.00005) RY*( 5) H 9 s( 2.40%)p40.60( 97.60%) 227. (0.00045) RY*( 1) H 10 s( 98.99%)p 0.01( 1.01%) -0.0029 0.9949 -0.0101 -0.0057 0.0781 0.0632 228. (0.00019) RY*( 2) H 10 s( 0.17%)p99.99( 99.83%) 0.0001 0.0061 0.0405 0.9992 0.0018 -0.0008 229. (0.00017) RY*( 3) H 10 s( 89.77%)p 0.11( 10.23%) 0.0056 0.0376 0.9467 -0.0386 -0.1222 -0.2930 230. (0.00004) RY*( 4) H 10 s( 2.31%)p42.22( 97.69%) 231. (0.00004) RY*( 5) H 10 s( 8.80%)p10.36( 91.20%) 232. (0.00028) RY*( 1) H 11 s( 95.81%)p 0.04( 4.19%) 0.0046 0.9773 0.0540 0.0280 -0.2028 -0.0000 233. (0.00017) RY*( 2) H 11 s( 94.12%)p 0.06( 5.88%) 0.0042 -0.1037 0.9646 0.0000 -0.2425 -0.0000 234. (0.00017) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 0.0005 0.0229 -0.0048 -0.9993 -0.0289 -0.0000 235. (0.00004) RY*( 4) H 11 s( 10.06%)p 8.94( 89.94%) 236. (0.00005) RY*( 5) H 11 s( 0.00%)p 1.00(100.00%) 237. (0.00045) RY*( 1) H 12 s( 98.99%)p 0.01( 1.01%) -0.0029 0.9949 -0.0101 -0.0057 0.0781 -0.0632 238. (0.00019) RY*( 2) H 12 s( 0.17%)p99.99( 99.83%) 0.0001 0.0061 0.0405 0.9992 0.0018 0.0008 239. (0.00017) RY*( 3) H 12 s( 89.77%)p 0.11( 10.23%) 0.0056 0.0376 0.9467 -0.0386 -0.1222 0.2930 240. (0.00004) RY*( 4) H 12 s( 2.31%)p42.22( 97.69%) 241. (0.00004) RY*( 5) H 12 s( 8.80%)p10.36( 91.20%) 242. (0.00096) RY*( 1) H 13 s( 96.15%)p 0.04( 3.85%) -0.0008 0.9805 0.0048 0.0244 -0.1526 0.1211 243. (0.00019) RY*( 2) H 13 s( 92.32%)p 0.08( 7.68%) 0.0054 -0.0326 0.9602 -0.0001 0.0384 0.2745 244. (0.00019) RY*( 3) H 13 s( 0.06%)p99.99( 99.94%) -0.0007 0.0245 0.0063 -0.9994 -0.0158 -0.0174 245. (0.00006) RY*( 4) H 13 s( 9.11%)p 9.97( 90.89%) 246. (0.00005) RY*( 5) H 13 s( 2.40%)p40.60( 97.60%) 247. (0.00616) RY*( 1) C 14 s( 0.66%)p99.99( 95.80%)d 5.40( 3.54%) -0.0000 0.0163 0.0792 0.0003 -0.0048 0.0041 -0.0671 0.0483 -0.0111 0.0263 -0.7681 -0.0041 -0.0125 0.0227 -0.5981 -0.0367 -0.0249 -0.0763 -0.0167 -0.0597 -0.0128 0.0390 0.0749 -0.0326 -0.0118 -0.0040 0.1314 248. (0.00117) RY*( 2) C 14 s( 34.49%)p 1.26( 43.45%)d 0.64( 22.06%) 0.0000 -0.0100 0.5349 0.2423 0.0012 0.0093 -0.4829 -0.1142 0.0227 0.0219 0.1274 0.2135 -0.1155 -0.0219 -0.0422 -0.3218 0.0789 -0.2024 -0.1131 -0.0313 0.2539 -0.1847 -0.0940 -0.0560 -0.1814 0.1186 -0.0917 249. (0.00083) RY*( 3) C 14 s( 5.75%)p14.33( 82.43%)d 2.05( 11.82%) -0.0000 0.0189 0.2255 -0.0764 -0.0225 -0.0046 0.0643 0.1716 0.0994 0.0096 0.5466 -0.1168 -0.0883 -0.0041 -0.6578 0.1616 0.0411 0.0018 0.0793 -0.1635 -0.1527 0.2310 0.0326 0.0301 0.0092 -0.0222 -0.0768 250. (0.00050) RY*( 4) C 14 s( 24.43%)p 1.60( 39.13%)d 1.49( 36.45%) 0.0000 0.0116 -0.2271 0.4388 -0.0025 -0.0276 -0.0760 -0.4046 0.2643 0.0077 0.0967 0.2298 -0.0707 -0.0096 -0.2499 0.1320 0.0637 0.2478 0.0060 0.3659 -0.1402 -0.2303 0.1473 -0.0000 0.2644 0.0463 0.0516 251. (0.00037) RY*( 5) C 14 s( 9.37%)p 8.04( 75.32%)d 1.63( 15.31%) 0.0000 0.0055 0.2039 0.2259 -0.0322 0.0082 0.7557 0.0125 0.0906 -0.0013 0.0162 0.1477 0.1112 -0.0072 -0.0608 -0.3613 -0.0705 0.0790 0.0720 -0.2049 0.1611 -0.2670 0.0102 -0.0117 0.0263 0.0179 0.0349 252. (0.00038) RY*( 6) C 14 s( 7.89%)p 4.25( 33.53%)d 7.42( 58.58%) -0.0000 -0.0007 0.0743 0.2707 -0.0087 0.0003 0.1713 0.2312 0.0261 0.0042 -0.1222 0.2894 0.0445 0.0069 0.0838 0.3246 -0.1965 -0.1875 -0.0629 0.1536 -0.1998 0.2028 -0.0302 -0.0361 -0.1852 0.4698 -0.4299 253. (0.00023) RY*( 7) C 14 s( 15.45%)p 2.38( 36.71%)d 3.10( 47.84%) -0.0000 0.0056 0.3903 0.0454 0.0115 0.0098 0.1950 -0.1942 -0.2134 -0.0062 -0.0360 0.1950 -0.1083 0.0128 0.1226 0.4088 0.1109 -0.2454 0.0521 0.1208 0.1837 0.2728 -0.0474 -0.2049 0.3511 -0.2497 0.2507 254. (0.00018) RY*( 8) C 14 s( 4.41%)p 7.86( 34.67%)d13.81( 60.91%) -0.0000 0.0020 0.1452 0.1499 -0.0238 0.0166 0.1040 0.0314 0.0918 -0.0079 -0.0161 -0.5635 -0.0232 -0.0041 0.0319 -0.0176 -0.0806 -0.4333 -0.1170 0.3585 0.0509 -0.1382 0.2631 0.3807 0.1271 -0.0990 -0.1317 255. (0.00011) RY*( 9) C 14 s( 4.20%)p 4.67( 19.61%)d18.13( 76.19%) -0.0000 0.0016 0.0719 0.1902 0.0258 0.0019 -0.0134 -0.3946 0.0319 -0.0141 -0.1139 -0.1173 0.0831 0.0172 0.0484 -0.0027 0.0520 0.2598 0.1220 -0.2390 0.1846 0.4694 -0.1748 0.5514 0.0116 0.0920 -0.1574 256. (0.00009) RY*(10) C 14 s( 9.38%)p 4.21( 39.47%)d 5.45( 51.15%) 257. (0.00007) RY*(11) C 14 s( 19.63%)p 2.48( 48.69%)d 1.61( 31.67%) 258. (0.00004) RY*(12) C 14 s( 17.77%)p 2.32( 41.27%)d 2.30( 40.96%) 259. (0.00004) RY*(13) C 14 s( 15.76%)p 2.54( 40.05%)d 2.80( 44.18%) 260. (0.00002) RY*(14) C 14 s( 6.96%)p 6.29( 43.77%)d 7.08( 49.26%) 261. (0.00003) RY*(15) C 14 s( 13.19%)p 3.13( 41.30%)d 3.45( 45.51%) 262. (0.00002) RY*(16) C 14 s( 0.98%)p28.26( 27.74%)d72.64( 71.28%) 263. (0.00000) RY*(17) C 14 s( 91.91%)p 0.05( 4.15%)d 0.04( 3.94%) 264. (0.00001) RY*(18) C 14 s( 5.18%)p 3.43( 17.77%)d14.88( 77.05%) 265. (0.00000) RY*(19) C 14 s( 0.54%)p38.54( 20.75%)d99.99( 78.71%) 266. (0.00001) RY*(20) C 14 s( 7.21%)p 5.65( 40.74%)d 7.22( 52.06%) 267. (0.00000) RY*(21) C 14 s( 0.54%)p33.19( 17.79%)d99.99( 81.67%) 268. (0.00000) RY*(22) C 14 s( 4.38%)p12.85( 56.25%)d 8.99( 39.37%) 269. (0.00436) RY*( 1) C 15 s( 6.40%)p13.74( 87.86%)d 0.90( 5.74%) -0.0000 0.0179 0.2390 0.0805 -0.0011 -0.0090 0.2110 -0.1136 -0.0018 -0.0265 0.6793 -0.0753 0.0154 0.0211 -0.5836 -0.0945 -0.0562 -0.1160 -0.0091 0.0404 -0.0237 -0.0691 -0.0943 0.0056 -0.0408 0.1570 0.0409 270. (0.00141) RY*( 2) C 15 s( 4.67%)p13.33( 62.23%)d 7.09( 33.10%) 0.0000 -0.0198 0.2020 0.0741 -0.0041 -0.0231 0.3901 -0.2671 0.0440 0.0074 0.2188 0.1052 -0.0128 -0.0108 0.5778 -0.0551 -0.0147 -0.2396 -0.1677 0.0856 -0.4193 0.0846 0.0683 0.0970 -0.1810 -0.0762 -0.0504 271. (0.00081) RY*( 3) C 15 s( 2.51%)p33.61( 84.37%)d 5.23( 13.12%) 0.0000 0.0117 -0.0504 0.1497 -0.0024 -0.0148 -0.5643 -0.1159 0.1474 0.0239 0.4762 0.2433 -0.2044 0.0224 0.2522 0.2657 -0.1642 -0.0081 0.0747 -0.0162 0.2002 -0.1340 0.1106 -0.0782 -0.0623 -0.2009 0.0682 272. (0.00056) RY*( 4) C 15 s( 28.59%)p 1.85( 52.92%)d 0.65( 18.50%) -0.0000 0.0028 0.1002 0.5251 0.0062 0.0038 0.2561 -0.2134 -0.1328 0.0039 -0.2675 0.3029 0.0166 0.0043 -0.2530 0.4146 0.0300 -0.0560 -0.1014 -0.1646 0.1695 -0.0939 0.0811 0.1217 -0.0280 -0.2436 -0.1594 273. (0.00036) RY*( 5) C 15 s( 40.58%)p 1.10( 44.69%)d 0.36( 14.72%) -0.0000 -0.0002 0.0877 0.6303 -0.0290 0.0080 -0.0156 0.4808 -0.2270 -0.0074 0.1020 -0.1889 -0.0647 -0.0048 0.1483 -0.2657 -0.1448 0.0966 0.0108 -0.1355 0.0159 0.2903 0.1304 -0.1272 -0.0017 0.0385 0.0161 274. (0.00024) RY*( 6) C 15 s( 3.58%)p 7.73( 27.67%)d19.20( 68.75%) 0.0000 0.0020 0.1306 0.1361 -0.0148 -0.0146 -0.3243 -0.1558 -0.0793 0.0045 -0.1428 0.2450 -0.0470 -0.0121 -0.1521 -0.1409 -0.1223 -0.1980 0.2008 0.1333 -0.3827 0.2980 -0.2604 0.2394 0.4428 -0.0867 0.1618 275. (0.00015) RY*( 7) C 15 s( 36.32%)p 0.84( 30.42%)d 0.92( 33.26%) 0.0000 0.0012 0.5996 0.0522 0.0307 -0.0128 -0.3815 0.0756 0.1837 -0.0081 -0.2279 0.0685 0.0744 -0.0127 -0.1219 -0.0940 0.1815 -0.0072 -0.0768 0.2406 -0.1263 -0.1013 0.2133 -0.0756 -0.3400 0.1617 -0.2227 276. (0.00011) RY*( 8) C 15 s( 4.36%)p 7.41( 32.29%)d14.54( 63.36%) -0.0000 0.0053 -0.0068 0.2030 0.0477 -0.0007 -0.0974 0.0830 0.2565 -0.0001 0.0286 -0.3546 0.0819 0.0110 0.0547 0.2928 0.1364 0.0264 -0.1910 -0.2175 -0.3886 -0.4007 0.0819 0.0804 0.4270 0.1953 0.0620 277. (0.00007) RY*( 9) C 15 s( 27.87%)p 0.98( 27.17%)d 1.61( 44.96%) 278. (0.00004) RY*(10) C 15 s( 3.01%)p 6.76( 20.33%)d25.50( 76.66%) 279. (0.00004) RY*(11) C 15 s( 1.22%)p48.79( 59.56%)d32.12( 39.21%) 280. (0.00003) RY*(12) C 15 s( 3.08%)p 7.38( 22.73%)d24.09( 74.19%) 281. (0.00001) RY*(13) C 15 s( 3.16%)p 6.46( 20.39%)d24.21( 76.45%) 282. (0.00002) RY*(14) C 15 s( 0.09%)p29.62( 2.72%)d99.99( 97.19%) 283. (0.00001) RY*(15) C 15 s( 3.37%)p12.07( 40.67%)d16.60( 55.96%) 284. (0.00001) RY*(16) C 15 s( 8.28%)p 2.13( 17.66%)d 8.94( 74.06%) 285. (0.00001) RY*(17) C 15 s( 2.54%)p33.81( 85.83%)d 4.58( 11.63%) 286. (0.00000) RY*(18) C 15 s( 5.13%)p 1.53( 7.86%)d16.98( 87.01%) 287. (0.00000) RY*(19) C 15 s( 99.20%)p 0.01( 0.58%)d 0.00( 0.22%) 288. (0.00000) RY*(20) C 15 s( 2.01%)p37.47( 75.22%)d11.34( 22.77%) 289. (0.00000) RY*(21) C 15 s( 12.00%)p 6.57( 78.86%)d 0.76( 9.15%) 290. (0.00000) RY*(22) C 15 s( 2.11%)p 8.68( 18.30%)d37.73( 79.59%) 291. (0.00406) RY*( 1) C 16 s( 5.83%)p14.96( 87.13%)d 1.21( 7.05%) -0.0000 0.0122 0.2160 0.1069 0.0014 0.0357 -0.9229 0.0418 -0.0463 0.0050 0.0151 0.1178 0.0163 -0.0000 0.0000 0.0000 0.0000 -0.2136 -0.0588 0.0000 0.0000 -0.0000 -0.0000 -0.0492 0.1292 -0.0308 0.0366 292. (0.00151) RY*( 2) C 16 s( 3.37%)p19.58( 65.97%)d 9.10( 30.66%) 0.0000 -0.0205 0.1778 0.0404 -0.0045 -0.0081 0.1170 -0.0199 0.0041 0.0220 -0.7831 0.1761 -0.0282 0.0000 0.0000 0.0000 0.0000 0.0022 0.0169 -0.0000 -0.0000 0.0000 0.0000 -0.2079 0.3057 0.1361 0.3888 293. (0.00094) RY*( 3) C 16 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0347 0.9266 0.0685 -0.3139 -0.0000 -0.0000 -0.1053 -0.0424 0.0376 -0.1508 -0.0000 -0.0000 -0.0000 -0.0000 294. (0.00068) RY*( 4) C 16 s( 0.00%)p 1.00( 82.67%)d 0.21( 17.33%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0228 -0.1260 0.8944 -0.1015 -0.0000 -0.0000 -0.0813 -0.1000 0.3946 0.0320 -0.0000 0.0000 -0.0000 -0.0000 295. (0.00042) RY*( 5) C 16 s( 73.59%)p 0.13( 9.32%)d 0.23( 17.08%) 0.0000 0.0030 -0.0264 0.8574 -0.0115 -0.0043 0.0024 0.0398 0.0515 -0.0019 -0.0058 -0.1120 0.2764 0.0000 -0.0000 0.0000 -0.0000 0.2072 0.0688 -0.0000 -0.0000 0.0000 -0.0000 0.0419 -0.0924 0.3332 -0.0429 296. (0.00025) RY*( 6) C 16 s( 47.95%)p 0.67( 32.02%)d 0.42( 20.03%) 0.0000 0.0029 0.6866 0.0853 0.0279 -0.0106 0.1731 -0.1965 0.0953 0.0292 0.4493 -0.0381 -0.1957 -0.0000 0.0000 -0.0000 0.0000 0.1233 0.0935 0.0000 0.0000 -0.0000 0.0000 -0.3220 0.2038 0.0242 0.1748 297. (0.00022) RY*( 7) C 16 s( 0.00%)p 1.00( 2.56%)d38.00( 97.44%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0045 0.0325 0.0520 -0.1478 0.0000 0.0000 0.0218 0.9462 0.0764 0.2696 0.0000 -0.0000 0.0000 -0.0000 298. (0.00015) RY*( 8) C 16 s( 9.11%)p 5.57( 50.76%)d 4.41( 40.14%) -0.0000 0.0055 0.2517 0.1617 0.0390 0.0036 0.0487 0.5156 0.0394 -0.0097 -0.0749 -0.2843 -0.3889 0.0000 -0.0000 -0.0000 -0.0000 -0.0824 -0.0244 -0.0000 -0.0000 0.0000 -0.0000 0.4760 -0.1510 -0.2450 0.2910 299. (0.00006) RY*( 9) C 16 s( 12.69%)p 1.37( 17.44%)d 5.51( 69.88%) 300. (0.00005) RY*(10) C 16 s( 0.00%)p 1.00( 37.50%)d 1.67( 62.50%) 301. (0.00002) RY*(11) C 16 s( 0.00%)p 1.00( 13.58%)d 6.37( 86.42%) 302. (0.00003) RY*(12) C 16 s( 1.22%)p20.74( 25.36%)d60.07( 73.42%) 303. (0.00002) RY*(13) C 16 s( 0.00%)p 1.00( 5.88%)d16.00( 94.12%) 304. (0.00000) RY*(14) C 16 s( 2.62%)p 1.39( 3.63%)d35.77( 93.75%) 305. (0.00000) RY*(15) C 16 s( 17.66%)p 4.56( 80.58%)d 0.10( 1.76%) 306. (0.00000) RY*(16) C 16 s( 1.65%)p51.42( 84.64%)d 8.33( 13.72%) 307. (0.00000) RY*(17) C 16 s( 99.64%)p 0.00( 0.26%)d 0.00( 0.11%) 308. (0.00000) RY*(18) C 16 s( 0.00%)p 1.00( 61.66%)d 0.62( 38.34%) 309. (0.00000) RY*(19) C 16 s( 8.74%)p 4.20( 36.75%)d 6.23( 54.50%) 310. (0.00000) RY*(20) C 16 s( 3.70%)p 1.34( 4.94%)d24.71( 91.36%) 311. (0.00000) RY*(21) C 16 s( 12.09%)p 1.12( 13.52%)d 6.15( 74.38%) 312. (0.00001) RY*(22) C 16 s( 0.15%)p99.99( 87.97%)d78.60( 11.88%) 313. (0.00436) RY*( 1) C 17 s( 6.40%)p13.74( 87.86%)d 0.90( 5.74%) -0.0000 0.0179 0.2390 0.0805 -0.0011 -0.0090 0.2110 -0.1136 -0.0018 -0.0265 0.6793 -0.0753 0.0154 -0.0211 0.5836 0.0945 0.0562 -0.1160 -0.0091 -0.0404 0.0237 0.0691 0.0943 0.0056 -0.0408 0.1570 0.0409 314. (0.00141) RY*( 2) C 17 s( 4.67%)p13.33( 62.23%)d 7.09( 33.10%) 0.0000 -0.0198 0.2020 0.0741 -0.0041 -0.0231 0.3901 -0.2671 0.0440 0.0074 0.2188 0.1052 -0.0128 0.0108 -0.5778 0.0551 0.0147 -0.2396 -0.1677 -0.0856 0.4193 -0.0846 -0.0683 0.0970 -0.1810 -0.0762 -0.0504 315. (0.00081) RY*( 3) C 17 s( 2.51%)p33.61( 84.37%)d 5.23( 13.12%) 0.0000 0.0117 -0.0504 0.1497 -0.0024 -0.0148 -0.5643 -0.1159 0.1474 0.0239 0.4762 0.2433 -0.2044 -0.0224 -0.2522 -0.2657 0.1642 -0.0081 0.0747 0.0162 -0.2002 0.1340 -0.1106 -0.0782 -0.0623 -0.2009 0.0682 316. (0.00056) RY*( 4) C 17 s( 28.59%)p 1.85( 52.92%)d 0.65( 18.50%) -0.0000 0.0028 0.1002 0.5251 0.0062 0.0038 0.2561 -0.2134 -0.1328 0.0039 -0.2675 0.3029 0.0166 -0.0043 0.2530 -0.4146 -0.0300 -0.0560 -0.1014 0.1646 -0.1695 0.0939 -0.0811 0.1217 -0.0280 -0.2436 -0.1594 317. (0.00036) RY*( 5) C 17 s( 40.58%)p 1.10( 44.69%)d 0.36( 14.72%) -0.0000 -0.0002 0.0877 0.6303 -0.0290 0.0080 -0.0156 0.4808 -0.2270 -0.0074 0.1020 -0.1889 -0.0647 0.0048 -0.1483 0.2657 0.1448 0.0966 0.0108 0.1355 -0.0159 -0.2903 -0.1304 -0.1272 -0.0017 0.0385 0.0161 318. (0.00024) RY*( 6) C 17 s( 3.58%)p 7.73( 27.67%)d19.20( 68.75%) 0.0000 0.0020 0.1306 0.1361 -0.0148 -0.0146 -0.3243 -0.1558 -0.0793 0.0045 -0.1428 0.2450 -0.0470 0.0121 0.1521 0.1409 0.1223 -0.1980 0.2008 -0.1333 0.3827 -0.2980 0.2604 0.2394 0.4428 -0.0867 0.1618 319. (0.00015) RY*( 7) C 17 s( 36.32%)p 0.84( 30.42%)d 0.92( 33.26%) 0.0000 0.0012 0.5996 0.0522 0.0307 -0.0128 -0.3815 0.0756 0.1837 -0.0081 -0.2279 0.0685 0.0744 0.0127 0.1219 0.0940 -0.1815 -0.0072 -0.0768 -0.2406 0.1263 0.1013 -0.2133 -0.0756 -0.3400 0.1617 -0.2227 320. (0.00011) RY*( 8) C 17 s( 4.36%)p 7.41( 32.29%)d14.54( 63.36%) -0.0000 0.0053 -0.0068 0.2030 0.0477 -0.0007 -0.0974 0.0830 0.2565 -0.0001 0.0286 -0.3546 0.0819 -0.0110 -0.0547 -0.2928 -0.1364 0.0264 -0.1910 0.2175 0.3886 0.4007 -0.0819 0.0804 0.4270 0.1953 0.0620 321. (0.00007) RY*( 9) C 17 s( 27.87%)p 0.98( 27.17%)d 1.61( 44.96%) 322. (0.00004) RY*(10) C 17 s( 3.01%)p 6.76( 20.33%)d25.50( 76.66%) 323. (0.00004) RY*(11) C 17 s( 1.22%)p48.79( 59.56%)d32.12( 39.21%) 324. (0.00003) RY*(12) C 17 s( 3.08%)p 7.38( 22.73%)d24.09( 74.19%) 325. (0.00001) RY*(13) C 17 s( 3.16%)p 6.46( 20.39%)d24.21( 76.45%) 326. (0.00002) RY*(14) C 17 s( 0.09%)p29.62( 2.72%)d99.99( 97.19%) 327. (0.00001) RY*(15) C 17 s( 3.37%)p12.07( 40.67%)d16.60( 55.96%) 328. (0.00001) RY*(16) C 17 s( 8.28%)p 2.13( 17.66%)d 8.94( 74.06%) 329. (0.00001) RY*(17) C 17 s( 2.54%)p33.81( 85.83%)d 4.58( 11.63%) 330. (0.00000) RY*(18) C 17 s( 5.13%)p 1.53( 7.86%)d16.98( 87.01%) 331. (0.00000) RY*(19) C 17 s( 99.20%)p 0.01( 0.58%)d 0.00( 0.22%) 332. (0.00000) RY*(20) C 17 s( 2.01%)p37.47( 75.22%)d11.34( 22.77%) 333. (0.00000) RY*(21) C 17 s( 12.00%)p 6.57( 78.86%)d 0.76( 9.15%) 334. (0.00000) RY*(22) C 17 s( 2.11%)p 8.68( 18.30%)d37.73( 79.59%) 335. (0.00099) RY*( 1) H 18 s( 96.63%)p 0.03( 3.37%) -0.0045 0.9830 0.0008 0.1024 0.0329 -0.1488 336. (0.00012) RY*( 2) H 18 s( 53.56%)p 0.87( 46.44%) 0.0018 -0.0711 0.7284 0.0499 -0.4295 -0.5267 337. (0.00012) RY*( 3) H 18 s( 0.54%)p99.99( 99.46%) -0.0014 0.0415 0.0605 0.6103 -0.5393 0.5757 338. (0.00009) RY*( 4) H 18 s( 45.65%)p 1.19( 54.35%) 339. (0.00003) RY*( 5) H 18 s( 3.65%)p26.38( 96.35%) 340. (0.00053) RY*( 1) H 19 s( 95.27%)p 0.05( 4.73%) -0.0044 0.9759 0.0178 0.0900 -0.0454 -0.1928 341. (0.00017) RY*( 2) H 19 s( 59.63%)p 0.68( 40.37%) -0.0015 -0.0902 0.7669 0.5173 0.3001 -0.2147 342. (0.00012) RY*( 3) H 19 s( 0.08%)p99.99( 99.92%) -0.0002 0.0146 0.0246 0.5577 -0.6668 0.4935 343. (0.00006) RY*( 4) H 19 s( 40.40%)p 1.47( 59.60%) 344. (0.00002) RY*( 5) H 19 s( 4.65%)p20.51( 95.35%) 345. (0.00074) RY*( 1) H 20 s( 96.16%)p 0.04( 3.84%) -0.0040 0.9805 0.0097 0.0932 -0.1725 -0.0000 346. (0.00016) RY*( 2) H 20 s( 48.35%)p 1.07( 51.65%) -0.0013 -0.0892 0.6896 -0.3225 -0.6422 -0.0000 347. (0.00013) RY*( 3) H 20 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 348. (0.00006) RY*( 4) H 20 s( 52.88%)p 0.89( 47.12%) 349. (0.00003) RY*( 5) H 20 s( 2.65%)p36.78( 97.35%) 350. (0.00119) RY*( 1) H 21 s( 98.14%)p 0.02( 1.86%) -0.0040 0.9907 0.0007 0.0084 -0.1361 -0.0000 351. (0.00012) RY*( 2) H 21 s( 24.32%)p 3.11( 75.68%) 0.0002 -0.0701 0.4882 0.7370 -0.4621 0.0000 352. (0.00012) RY*( 3) H 21 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 353. (0.00008) RY*( 4) H 21 s( 72.98%)p 0.37( 27.02%) 354. (0.00003) RY*( 5) H 21 s( 4.59%)p20.80( 95.41%) 355. (0.00099) RY*( 1) H 22 s( 96.63%)p 0.03( 3.37%) -0.0045 0.9830 0.0008 0.1024 0.0329 0.1488 356. (0.00012) RY*( 2) H 22 s( 53.56%)p 0.87( 46.44%) 0.0018 -0.0711 0.7284 0.0499 -0.4295 0.5267 357. (0.00012) RY*( 3) H 22 s( 0.54%)p99.99( 99.46%) -0.0014 0.0415 0.0605 0.6103 -0.5393 -0.5757 358. (0.00009) RY*( 4) H 22 s( 45.65%)p 1.19( 54.35%) 359. (0.00003) RY*( 5) H 22 s( 3.65%)p26.38( 96.35%) 360. (0.00053) RY*( 1) H 23 s( 95.27%)p 0.05( 4.73%) -0.0044 0.9759 0.0178 0.0900 -0.0454 0.1928 361. (0.00017) RY*( 2) H 23 s( 59.63%)p 0.68( 40.37%) -0.0015 -0.0902 0.7669 0.5173 0.3001 0.2147 362. (0.00012) RY*( 3) H 23 s( 0.08%)p99.99( 99.92%) -0.0002 0.0146 0.0246 0.5577 -0.6668 -0.4935 363. (0.00006) RY*( 4) H 23 s( 40.40%)p 1.47( 59.60%) 364. (0.00002) RY*( 5) H 23 s( 4.65%)p20.51( 95.35%) 365. (0.00148) RY*( 1) H 24 s( 98.90%)p 0.01( 1.10%) -0.0042 0.9945 0.0001 -0.0833 -0.0155 0.0621 366. (0.00016) RY*( 2) H 24 s( 0.93%)p99.99( 99.07%) -0.0036 -0.0610 0.0745 -0.7473 0.6436 0.1344 367. (0.00009) RY*( 3) H 24 s( 85.51%)p 0.17( 14.49%) 368. (0.00008) RY*( 4) H 24 s( 0.41%)p99.99( 99.59%) 369. (0.00004) RY*( 5) H 24 s( 14.30%)p 5.99( 85.70%) 370. (0.00083) RY*( 1) H 25 s( 97.42%)p 0.03( 2.58%) -0.0039 0.9870 0.0006 -0.0897 0.0957 0.0929 371. (0.00016) RY*( 2) H 25 s( 26.64%)p 2.75( 73.36%) -0.0021 0.0105 0.5160 -0.1374 -0.7004 0.4735 372. (0.00014) RY*( 3) H 25 s( 29.63%)p 2.38( 70.37%) 0.0013 -0.0487 0.5421 -0.6853 0.2552 -0.4110 373. (0.00008) RY*( 4) H 25 s( 40.71%)p 1.46( 59.29%) 374. (0.00004) RY*( 5) H 25 s( 5.64%)p16.74( 94.36%) 375. (0.00083) RY*( 1) H 26 s( 97.42%)p 0.03( 2.58%) -0.0039 0.9870 0.0006 -0.0897 0.0957 -0.0929 376. (0.00016) RY*( 2) H 26 s( 26.64%)p 2.75( 73.36%) -0.0021 0.0105 0.5160 -0.1374 -0.7004 -0.4735 377. (0.00014) RY*( 3) H 26 s( 29.63%)p 2.38( 70.37%) 0.0013 -0.0487 0.5421 -0.6853 0.2552 0.4110 378. (0.00008) RY*( 4) H 26 s( 40.71%)p 1.46( 59.29%) 379. (0.00004) RY*( 5) H 26 s( 5.64%)p16.74( 94.36%) 380. (0.00148) RY*( 1) H 27 s( 98.90%)p 0.01( 1.10%) -0.0042 0.9945 0.0001 -0.0833 -0.0155 -0.0621 381. (0.00016) RY*( 2) H 27 s( 0.93%)p99.99( 99.07%) -0.0036 -0.0610 0.0745 -0.7473 0.6436 -0.1344 382. (0.00009) RY*( 3) H 27 s( 85.51%)p 0.17( 14.49%) 383. (0.00008) RY*( 4) H 27 s( 0.41%)p99.99( 99.59%) 384. (0.00004) RY*( 5) H 27 s( 14.30%)p 5.99( 85.70%) 385. (0.02100) BD*( 1) C 1 - C 2 ( 50.55%) 0.7110* C 1 s( 28.93%)p 2.45( 70.89%)d 0.01( 0.18%) 0.0003 0.5377 0.0110 -0.0013 0.0002 0.0550 -0.0198 0.0002 -0.0014 -0.4928 0.0152 0.0027 0.0005 -0.6800 -0.0022 0.0079 0.0020 -0.0012 0.0009 0.0017 -0.0036 0.0339 -0.0011 -0.0095 -0.0010 0.0227 -0.0006 ( 49.45%) -0.7032* C 2 s( 31.94%)p 2.13( 68.02%)d 0.00( 0.04%) -0.0000 0.5652 -0.0032 0.0014 -0.0008 0.0011 -0.0157 -0.0018 0.0008 0.4243 0.0084 0.0032 -0.0010 0.7070 0.0012 0.0024 0.0013 -0.0044 0.0014 -0.0028 -0.0001 0.0065 0.0114 -0.0078 0.0029 0.0116 0.0054 386. (0.01639) BD*( 1) C 1 - C 17 ( 47.21%) 0.6871* C 1 s( 26.16%)p 2.82( 73.75%)d 0.00( 0.10%) -0.0001 -0.5114 -0.0071 0.0050 -0.0002 0.7395 -0.0045 -0.0079 0.0010 -0.4340 0.0025 0.0037 0.0021 -0.0295 0.0341 -0.0040 -0.0008 0.0190 -0.0008 -0.0143 0.0060 0.0027 0.0005 -0.0154 0.0011 0.0110 0.0029 ( 52.79%) -0.7266* C 17 s( 25.26%)p 2.95( 74.63%)d 0.00( 0.10%) -0.0005 -0.5025 -0.0091 0.0031 0.0002 -0.7444 0.0081 0.0098 0.0004 0.4369 -0.0017 -0.0077 -0.0030 0.0132 0.0304 -0.0017 -0.0004 0.0241 -0.0015 0.0079 -0.0055 -0.0050 0.0015 -0.0132 0.0006 0.0122 0.0026 387. (0.01283) BD*( 1) C 1 - H 26 ( 38.68%) 0.6219* C 1 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0002 -0.4888 0.0033 -0.0023 0.0002 -0.0934 0.0079 -0.0026 -0.0002 0.4659 0.0210 -0.0020 -0.0015 -0.7306 -0.0017 -0.0085 -0.0017 0.0029 -0.0002 -0.0014 -0.0032 0.0254 0.0034 0.0115 -0.0003 -0.0067 -0.0058 ( 61.32%) -0.7831* H 26 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0014 -0.0002 0.0041 -0.0081 0.0150 388. (0.01642) BD*( 1) C 1 - H 27 ( 37.93%) 0.6159* C 1 s( 20.94%)p 3.77( 78.95%)d 0.01( 0.12%) 0.0002 -0.4574 0.0123 -0.0041 0.0002 -0.6628 0.0024 -0.0054 -0.0021 -0.5909 -0.0107 -0.0033 -0.0008 0.0137 0.0237 -0.0007 -0.0016 -0.0262 -0.0036 0.0136 -0.0050 0.0077 -0.0010 -0.0045 -0.0010 0.0125 0.0034 ( 62.07%) -0.7879* H 27 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0028 -0.0003 0.0142 0.0109 0.0006 389. (0.03184) BD*( 1) C 2 - C 3 ( 51.58%) 0.7182* C 2 s( 36.05%)p 1.77( 63.89%)d 0.00( 0.06%) 0.0001 0.6003 0.0086 -0.0029 0.0016 0.0090 0.0051 -0.0018 0.0002 -0.7992 -0.0087 -0.0011 -0.0008 0.0000 0.0000 0.0000 -0.0000 0.0023 -0.0007 -0.0000 0.0000 -0.0000 0.0000 -0.0198 -0.0086 -0.0083 -0.0103 ( 48.42%) -0.6958* C 3 s( 34.48%)p 1.90( 65.45%)d 0.00( 0.07%) 0.0001 0.5871 0.0096 0.0020 -0.0009 -0.0033 -0.0030 0.0030 0.0004 0.8089 0.0105 0.0003 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.0224 -0.0096 -0.0040 -0.0111 390. (0.02100) BD*( 1) C 2 - C 14 ( 49.45%) 0.7032* C 2 s( 31.94%)p 2.13( 68.02%)d 0.00( 0.04%) 0.0000 -0.5652 0.0032 -0.0014 0.0008 -0.0011 0.0157 0.0018 -0.0008 -0.4243 -0.0084 -0.0032 0.0010 0.7070 0.0012 0.0024 0.0013 0.0044 -0.0014 -0.0028 -0.0001 0.0065 0.0114 0.0078 -0.0029 -0.0116 -0.0054 ( 50.55%) -0.7110* C 14 s( 28.93%)p 2.45( 70.89%)d 0.01( 0.18%) -0.0003 -0.5377 -0.0110 0.0013 -0.0002 -0.0550 0.0198 -0.0002 0.0014 0.4928 -0.0152 -0.0027 -0.0005 -0.6800 -0.0022 0.0079 0.0020 0.0012 -0.0009 0.0017 -0.0036 0.0339 -0.0011 0.0095 0.0010 -0.0227 0.0006 391. (0.02650) BD*( 1) C 3 - C 4 ( 48.04%) 0.6931* C 3 s( 32.72%)p 2.05( 67.22%)d 0.00( 0.06%) 0.0001 -0.5720 0.0040 0.0012 -0.0003 -0.0033 -0.0003 -0.0004 0.0003 0.4151 0.0097 0.0023 0.0004 -0.7070 0.0027 0.0040 -0.0014 0.0002 -0.0002 0.0001 -0.0001 0.0052 0.0130 0.0128 -0.0018 -0.0134 -0.0077 ( 51.96%) -0.7208* C 4 s( 34.30%)p 1.91( 65.61%)d 0.00( 0.09%) -0.0000 -0.5856 -0.0018 0.0022 -0.0018 0.0031 0.0004 0.0002 0.0000 -0.4376 0.0160 0.0023 0.0021 0.6813 0.0082 -0.0080 0.0014 0.0002 0.0000 -0.0004 0.0000 0.0131 0.0097 0.0126 -0.0039 -0.0221 -0.0022 392. (0.02650) BD*( 1) C 3 - C 8 ( 48.04%) 0.6931* C 3 s( 32.72%)p 2.05( 67.22%)d 0.00( 0.06%) 0.0001 -0.5720 0.0040 0.0012 -0.0003 -0.0033 -0.0003 -0.0004 0.0003 0.4151 0.0097 0.0023 0.0004 0.7070 -0.0027 -0.0040 0.0014 0.0002 -0.0002 -0.0001 0.0001 -0.0052 -0.0130 0.0128 -0.0018 -0.0134 -0.0077 ( 51.96%) -0.7208* C 8 s( 34.30%)p 1.91( 65.61%)d 0.00( 0.09%) -0.0000 -0.5856 -0.0018 0.0022 -0.0018 0.0031 0.0004 0.0002 0.0000 -0.4376 0.0160 0.0023 0.0021 -0.6813 -0.0082 0.0080 -0.0014 0.0002 0.0000 0.0004 -0.0000 -0.0131 -0.0097 0.0126 -0.0039 -0.0221 -0.0022 393. (0.01350) BD*( 1) C 4 - C 5 ( 49.62%) 0.7044* C 4 s( 36.50%)p 1.74( 63.40%)d 0.00( 0.10%) -0.0001 -0.6038 0.0194 -0.0010 -0.0004 0.0005 -0.0000 -0.0001 0.0001 0.7951 -0.0149 -0.0065 0.0023 -0.0088 0.0390 -0.0052 0.0016 -0.0001 -0.0000 -0.0001 0.0000 -0.0068 0.0014 0.0277 0.0030 0.0031 0.0108 ( 50.38%) -0.7098* C 5 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.12%) -0.0001 -0.5974 0.0118 -0.0015 -0.0006 0.0007 0.0002 -0.0001 -0.0000 -0.7995 0.0154 -0.0107 -0.0020 -0.0228 0.0414 0.0041 0.0019 0.0001 -0.0000 0.0000 0.0000 0.0062 -0.0017 0.0313 0.0017 0.0043 0.0104 394. (0.20754) BD*( 2) C 4 - C 5 ( 53.11%) 0.7287* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0003 -0.0011 -0.0007 -0.0001 0.9996 0.0080 0.0155 0.0018 -0.0004 0.0003 0.0012 0.0003 -0.0046 0.0000 0.0005 0.0000 -0.0157 -0.0069 -0.0120 0.0021 0.0000 -0.0000 -0.0005 0.0003 0.0002 -0.0000 ( 46.89%) -0.6848* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0001 -0.0002 -0.0003 0.0000 0.9996 0.0107 -0.0116 0.0026 0.0011 0.0001 0.0001 0.0001 -0.0037 -0.0001 -0.0001 0.0000 0.0150 0.0039 -0.0153 0.0009 0.0000 -0.0001 -0.0003 0.0002 0.0000 -0.0000 395. (0.01359) BD*( 1) C 4 - H 13 ( 38.91%) 0.6238* C 4 s( 29.07%)p 2.44( 70.88%)d 0.00( 0.05%) 0.0004 -0.5390 -0.0141 -0.0005 0.0018 -0.0034 0.0005 0.0004 -0.0001 -0.4173 -0.0149 0.0008 0.0009 -0.7310 -0.0047 -0.0020 0.0013 0.0001 -0.0001 0.0003 -0.0004 -0.0139 -0.0080 0.0069 -0.0020 -0.0096 -0.0075 ( 61.09%) -0.7816* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0019 -0.0002 0.0002 0.0085 0.0189 396. (0.01554) BD*( 1) C 5 - C 6 ( 49.79%) 0.7056* C 5 s( 34.82%)p 1.87( 65.07%)d 0.00( 0.11%) -0.0001 -0.5899 0.0121 0.0023 0.0004 0.0021 0.0001 0.0000 -0.0000 0.4213 -0.0445 0.0015 -0.0017 0.6864 0.0065 0.0112 0.0005 -0.0000 -0.0000 -0.0001 0.0000 -0.0126 -0.0092 0.0141 -0.0055 -0.0251 -0.0009 ( 50.21%) -0.7086* C 6 s( 35.50%)p 1.81( 64.39%)d 0.00( 0.11%) -0.0000 -0.5957 0.0103 0.0003 -0.0004 0.0024 0.0001 -0.0001 -0.0000 -0.3788 -0.0280 0.0090 -0.0009 -0.7060 0.0332 0.0080 0.0014 0.0000 -0.0000 -0.0000 0.0000 -0.0196 -0.0071 0.0183 -0.0069 -0.0165 -0.0033 397. (0.01373) BD*( 1) C 5 - H 12 ( 38.09%) 0.6172* C 5 s( 29.35%)p 2.41( 70.61%)d 0.00( 0.04%) 0.0004 -0.5414 -0.0192 -0.0006 0.0002 -0.0032 0.0001 -0.0002 0.0000 0.4244 0.0094 -0.0020 -0.0004 -0.7249 -0.0165 0.0036 0.0022 0.0001 0.0000 -0.0001 -0.0000 0.0132 0.0085 0.0022 0.0006 -0.0124 -0.0048 ( 61.91%) -0.7868* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0009 0.0001 -0.0099 0.0180 398. (0.01554) BD*( 1) C 6 - C 7 ( 50.21%) 0.7086* C 6 s( 35.50%)p 1.81( 64.39%)d 0.00( 0.11%) 0.0000 0.5957 -0.0103 -0.0003 0.0004 -0.0024 -0.0001 0.0001 0.0000 0.3788 0.0280 -0.0090 0.0009 -0.7060 0.0332 0.0080 0.0014 -0.0000 0.0000 -0.0000 0.0000 -0.0196 -0.0071 -0.0183 0.0069 0.0165 0.0033 ( 49.79%) -0.7056* C 7 s( 34.82%)p 1.87( 65.07%)d 0.00( 0.11%) 0.0001 0.5899 -0.0121 -0.0023 -0.0004 -0.0021 -0.0001 -0.0000 0.0000 -0.4213 0.0445 -0.0015 0.0017 0.6864 0.0065 0.0112 0.0005 0.0000 0.0000 -0.0001 0.0000 -0.0126 -0.0092 -0.0141 0.0055 0.0251 0.0009 399. (0.01214) BD*( 1) C 6 - H 11 ( 38.36%) 0.6194* C 6 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) -0.0004 0.5371 0.0166 0.0005 -0.0007 0.0026 -0.0000 -0.0002 -0.0000 -0.8428 -0.0198 -0.0055 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0163 -0.0071 -0.0127 -0.0060 ( 61.64%) -0.7851* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0008 -0.0001 0.0204 -0.0000 400. (0.01350) BD*( 1) C 7 - C 8 ( 50.38%) 0.7098* C 7 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.12%) 0.0001 0.5974 -0.0118 0.0015 0.0006 -0.0007 -0.0002 0.0001 0.0000 0.7995 -0.0154 0.0107 0.0020 -0.0228 0.0414 0.0041 0.0019 -0.0001 0.0000 0.0000 0.0000 0.0062 -0.0017 -0.0313 -0.0017 -0.0043 -0.0104 ( 49.62%) -0.7044* C 8 s( 36.50%)p 1.74( 63.40%)d 0.00( 0.10%) 0.0001 0.6038 -0.0194 0.0010 0.0004 -0.0005 0.0000 0.0001 -0.0001 -0.7951 0.0149 0.0065 -0.0023 -0.0088 0.0390 -0.0052 0.0016 0.0001 0.0000 -0.0001 0.0000 -0.0068 0.0014 -0.0277 -0.0030 -0.0031 -0.0108 401. (0.20754) BD*( 2) C 7 - C 8 ( 46.89%) 0.6848* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0002 0.0003 -0.0000 -0.9996 -0.0107 0.0116 -0.0026 -0.0011 -0.0001 -0.0001 -0.0001 -0.0037 -0.0001 -0.0001 0.0000 -0.0150 -0.0039 -0.0153 0.0009 0.0000 -0.0001 0.0003 -0.0002 -0.0000 0.0000 ( 53.11%) -0.7287* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 0.0011 0.0007 0.0001 -0.9996 -0.0080 -0.0155 -0.0018 0.0004 -0.0003 -0.0012 -0.0003 -0.0046 0.0000 0.0005 0.0000 0.0157 0.0069 -0.0120 0.0021 0.0000 -0.0000 0.0005 -0.0003 -0.0002 0.0000 402. (0.01373) BD*( 1) C 7 - H 10 ( 38.09%) 0.6172* C 7 s( 29.35%)p 2.41( 70.61%)d 0.00( 0.04%) -0.0004 0.5414 0.0192 0.0006 -0.0002 0.0032 -0.0001 0.0002 -0.0000 -0.4244 -0.0094 0.0020 0.0004 -0.7249 -0.0165 0.0036 0.0022 -0.0001 -0.0000 -0.0001 -0.0000 0.0132 0.0085 -0.0022 -0.0006 0.0124 0.0048 ( 61.91%) -0.7868* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0009 -0.0001 0.0099 0.0180 403. (0.01359) BD*( 1) C 8 - H 9 ( 38.91%) 0.6238* C 8 s( 29.07%)p 2.44( 70.88%)d 0.00( 0.05%) -0.0004 0.5390 0.0141 0.0005 -0.0018 0.0034 -0.0005 -0.0004 0.0001 0.4173 0.0149 -0.0008 -0.0009 -0.7310 -0.0047 -0.0020 0.0013 -0.0001 0.0001 0.0003 -0.0004 -0.0139 -0.0080 -0.0069 0.0020 0.0096 0.0075 ( 61.09%) -0.7816* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0019 0.0002 -0.0002 -0.0085 0.0189 404. (0.01639) BD*( 1) C 14 - C 15 ( 47.21%) 0.6871* C 14 s( 26.16%)p 2.82( 73.75%)d 0.00( 0.10%) -0.0001 -0.5114 -0.0071 0.0050 -0.0002 0.7395 -0.0045 -0.0079 0.0010 -0.4340 0.0025 0.0037 0.0021 0.0295 -0.0341 0.0040 0.0008 0.0190 -0.0008 0.0143 -0.0060 -0.0027 -0.0005 -0.0154 0.0011 0.0110 0.0029 ( 52.79%) -0.7266* C 15 s( 25.26%)p 2.95( 74.63%)d 0.00( 0.10%) -0.0005 -0.5025 -0.0091 0.0031 0.0002 -0.7444 0.0081 0.0098 0.0004 0.4369 -0.0017 -0.0077 -0.0030 -0.0132 -0.0304 0.0017 0.0004 0.0241 -0.0015 -0.0079 0.0055 0.0050 -0.0015 -0.0132 0.0006 0.0122 0.0026 405. (0.01642) BD*( 1) C 14 - H 24 ( 37.93%) 0.6159* C 14 s( 20.94%)p 3.77( 78.95%)d 0.01( 0.12%) 0.0002 -0.4574 0.0123 -0.0041 0.0002 -0.6628 0.0024 -0.0054 -0.0021 -0.5909 -0.0107 -0.0033 -0.0008 -0.0137 -0.0237 0.0007 0.0016 -0.0262 -0.0036 -0.0136 0.0050 -0.0077 0.0010 -0.0045 -0.0010 0.0125 0.0034 ( 62.07%) -0.7879* H 24 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0028 -0.0003 0.0142 0.0109 -0.0006 406. (0.01283) BD*( 1) C 14 - H 25 ( 38.68%) 0.6219* C 14 s( 23.89%)p 3.18( 76.02%)d 0.00( 0.09%) -0.0002 0.4888 -0.0033 0.0023 -0.0002 0.0934 -0.0079 0.0026 0.0002 -0.4659 -0.0210 0.0020 0.0015 -0.7306 -0.0017 -0.0085 -0.0017 -0.0029 0.0002 -0.0014 -0.0032 0.0254 0.0034 -0.0115 0.0003 0.0067 0.0058 ( 61.32%) -0.7831* H 25 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0014 0.0002 -0.0041 0.0081 0.0150 407. (0.01227) BD*( 1) C 15 - C 16 ( 49.53%) 0.7038* C 15 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.11%) -0.0001 -0.5393 -0.0142 0.0046 -0.0000 0.1009 -0.0189 -0.0001 -0.0006 -0.4689 0.0268 0.0046 -0.0009 -0.6903 -0.0090 0.0111 0.0014 0.0027 -0.0018 -0.0024 0.0048 -0.0228 0.0012 0.0046 0.0023 -0.0213 0.0036 ( 50.47%) -0.7104* C 16 s( 27.69%)p 2.61( 72.19%)d 0.00( 0.11%) -0.0002 -0.5260 -0.0157 0.0021 0.0001 -0.0950 -0.0152 0.0035 0.0020 0.4617 0.0121 -0.0075 -0.0006 0.7061 -0.0245 -0.0096 -0.0013 0.0087 -0.0036 0.0060 -0.0003 -0.0260 0.0001 0.0134 -0.0047 -0.0109 -0.0015 408. (0.01546) BD*( 1) C 15 - H 22 ( 39.57%) 0.6290* C 15 s( 22.81%)p 3.38( 77.08%)d 0.01( 0.12%) -0.0000 0.4774 -0.0143 0.0002 -0.0004 -0.6582 0.0051 -0.0041 -0.0015 -0.5752 -0.0146 -0.0014 -0.0005 -0.0784 0.0169 0.0012 0.0001 0.0284 0.0021 -0.0009 0.0045 -0.0009 0.0022 -0.0028 0.0042 -0.0170 0.0003 ( 60.43%) -0.7774* H 22 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0022 0.0002 0.0144 0.0101 0.0035 409. (0.01063) BD*( 1) C 15 - H 23 ( 38.51%) 0.6206* C 15 s( 22.76%)p 3.39( 77.15%)d 0.00( 0.08%) -0.0003 0.4770 -0.0060 0.0069 0.0005 -0.0114 0.0120 -0.0014 0.0004 0.5061 0.0129 0.0054 0.0014 -0.7174 -0.0079 -0.0114 -0.0011 0.0015 0.0006 -0.0048 0.0030 -0.0225 -0.0040 -0.0079 -0.0010 0.0151 0.0020 ( 61.49%) -0.7841* H 23 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0008 0.0002 0.0021 -0.0100 0.0155 410. (0.01227) BD*( 1) C 16 - C 17 ( 50.47%) 0.7104* C 16 s( 27.69%)p 2.61( 72.19%)d 0.00( 0.11%) 0.0002 0.5260 0.0157 -0.0021 -0.0001 0.0950 0.0152 -0.0035 -0.0020 -0.4617 -0.0121 0.0075 0.0006 0.7061 -0.0245 -0.0096 -0.0013 -0.0087 0.0036 0.0060 -0.0003 -0.0260 0.0001 -0.0134 0.0047 0.0109 0.0015 ( 49.53%) -0.7038* C 17 s( 29.10%)p 2.43( 70.79%)d 0.00( 0.11%) 0.0001 0.5393 0.0142 -0.0046 0.0000 -0.1009 0.0189 0.0001 0.0006 0.4689 -0.0268 -0.0046 0.0009 -0.6903 -0.0090 0.0111 0.0014 -0.0027 0.0018 -0.0024 0.0048 -0.0228 0.0012 -0.0046 -0.0023 0.0213 -0.0036 411. (0.01147) BD*( 1) C 16 - H 20 ( 38.48%) 0.6203* C 16 s( 22.45%)p 3.45( 77.47%)d 0.00( 0.08%) -0.0002 0.4737 -0.0099 0.0046 0.0004 -0.7961 -0.0207 -0.0095 -0.0019 0.3746 -0.0064 0.0057 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0033 -0.0000 -0.0000 0.0000 -0.0000 0.0194 0.0005 -0.0133 -0.0036 ( 61.52%) -0.7843* H 20 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 0.0003 0.0152 -0.0095 0.0000 412. (0.01561) BD*( 1) C 16 - H 21 ( 39.56%) 0.6290* C 16 s( 22.17%)p 3.51( 77.72%)d 0.00( 0.11%) 0.0001 -0.4705 0.0180 0.0005 0.0001 -0.5882 -0.0215 -0.0047 -0.0016 -0.6562 0.0083 -0.0045 -0.0014 0.0000 -0.0000 -0.0000 -0.0000 -0.0276 -0.0016 0.0000 0.0000 -0.0000 0.0000 -0.0062 0.0059 0.0142 0.0039 ( 60.44%) -0.7774* H 21 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0020 -0.0002 0.0095 0.0149 -0.0000 413. (0.01546) BD*( 1) C 17 - H 18 ( 39.57%) 0.6290* C 17 s( 22.81%)p 3.38( 77.08%)d 0.01( 0.12%) -0.0000 0.4774 -0.0143 0.0002 -0.0004 -0.6582 0.0051 -0.0041 -0.0015 -0.5752 -0.0146 -0.0014 -0.0005 0.0784 -0.0169 -0.0012 -0.0001 0.0284 0.0021 0.0009 -0.0045 0.0009 -0.0022 -0.0028 0.0042 -0.0170 0.0003 ( 60.43%) -0.7774* H 18 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0022 0.0002 0.0144 0.0101 -0.0035 414. (0.01063) BD*( 1) C 17 - H 19 ( 38.51%) 0.6206* C 17 s( 22.76%)p 3.39( 77.15%)d 0.00( 0.08%) 0.0003 -0.4770 0.0060 -0.0069 -0.0005 0.0114 -0.0120 0.0014 -0.0004 -0.5061 -0.0129 -0.0054 -0.0014 -0.7174 -0.0079 -0.0114 -0.0011 -0.0015 -0.0006 -0.0048 0.0030 -0.0225 -0.0040 0.0079 0.0010 -0.0151 -0.0020 ( 61.49%) -0.7841* H 19 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0008 -0.0002 -0.0021 0.0100 0.0155 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 2 146.4 274.3 144.7 274.1 1.7 31.4 92.1 2.5 2. BD ( 1) C 1 - C 17 89.1 149.7 -- -- -- 92.8 329.7 1.9 3. BD ( 1) C 1 - H 26 32.3 281.4 33.5 280.4 1.3 -- -- -- 6. BD ( 1) C 2 - C 14 146.4 94.3 148.6 92.1 2.5 35.3 274.1 1.7 9. BD ( 1) C 4 - C 5 90.2 270.0 92.0 270.0 1.8 91.8 90.1 2.0 10. BD ( 2) C 4 - C 5 90.2 270.0 89.8 180.1 89.9 89.8 180.1 90.1 11. BD ( 1) C 4 - H 13 28.4 89.3 30.3 89.7 1.9 -- -- -- 12. BD ( 1) C 5 - C 6 150.3 270.0 151.9 269.7 1.5 31.0 90.4 1.4 14. BD ( 1) C 6 - C 7 150.3 90.0 149.0 90.4 1.4 28.1 269.7 1.5 16. BD ( 1) C 7 - C 8 90.2 90.0 88.2 90.1 2.0 88.0 270.0 1.8 17. BD ( 2) C 7 - C 8 90.2 90.0 90.2 180.1 90.1 90.2 180.1 89.9 19. BD ( 1) C 8 - H 9 151.6 89.3 149.7 89.7 1.9 -- -- -- 20. BD ( 1) C 14 - C 15 90.9 149.7 -- -- -- 87.2 329.7 1.9 22. BD ( 1) C 14 - H 25 147.7 281.4 146.5 280.4 1.3 -- -- -- 23. BD ( 1) C 15 - C 16 34.3 101.5 33.0 100.5 1.4 144.6 282.7 1.3 24. BD ( 1) C 15 - H 22 95.4 220.9 93.9 221.9 1.8 -- -- -- 26. BD ( 1) C 16 - C 17 34.3 281.5 35.4 282.7 1.3 147.0 100.5 1.4 28. BD ( 1) C 16 - H 21 90.0 48.4 90.0 46.7 1.7 -- -- -- 29. BD ( 1) C 17 - H 18 84.6 220.9 86.1 221.9 1.8 -- -- -- 43. LP*( 1) C 2 -- -- 90.0 179.8 -- -- -- -- 44. LP ( 1) C 3 -- -- 90.0 359.6 -- -- -- -- 45. LP*( 1) C 6 -- -- 90.0 0.3 -- -- -- -- 394. BD*( 2) C 4 - C 5 90.2 270.0 89.8 180.1 89.9 89.8 180.1 90.1 401. BD*( 2) C 7 - C 8 90.2 90.0 90.2 180.1 90.1 90.2 180.1 89.9 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 / 91. RY*( 2) C 3 2.66 1.85 0.063 1. BD ( 1) C 1 - C 2 /247. RY*( 1) C 14 1.60 1.63 0.046 1. BD ( 1) C 1 - C 2 /313. RY*( 1) C 17 1.15 1.55 0.038 1. BD ( 1) C 1 - C 2 /386. BD*( 1) C 1 - C 17 0.99 1.02 0.028 1. BD ( 1) C 1 - C 2 /387. BD*( 1) C 1 - H 26 0.75 1.08 0.026 1. BD ( 1) C 1 - C 2 /388. BD*( 1) C 1 - H 27 0.61 1.06 0.023 1. BD ( 1) C 1 - C 2 /389. BD*( 1) C 2 - C 3 1.29 1.18 0.035 1. BD ( 1) C 1 - C 2 /390. BD*( 1) C 2 - C 14 0.62 1.08 0.023 1. BD ( 1) C 1 - C 2 /392. BD*( 1) C 3 - C 8 3.69 1.17 0.059 1. BD ( 1) C 1 - C 2 /406. BD*( 1) C 14 - H 25 1.89 1.08 0.041 1. BD ( 1) C 1 - C 2 /414. BD*( 1) C 17 - H 19 0.92 1.10 0.029 2. BD ( 1) C 1 - C 17 / 43. LP*( 1) C 2 8.23 0.45 0.063 2. BD ( 1) C 1 - C 17 / 69. RY*( 2) C 2 0.55 1.49 0.026 2. BD ( 1) C 1 - C 17 /291. RY*( 1) C 16 0.76 1.47 0.030 2. BD ( 1) C 1 - C 17 /385. BD*( 1) C 1 - C 2 1.15 0.99 0.031 2. BD ( 1) C 1 - C 17 /388. BD*( 1) C 1 - H 27 0.61 0.96 0.022 2. BD ( 1) C 1 - C 17 /389. BD*( 1) C 2 - C 3 2.14 1.09 0.043 2. BD ( 1) C 1 - C 17 /411. BD*( 1) C 16 - H 20 1.53 1.01 0.036 3. BD ( 1) C 1 - H 26 / 70. RY*( 3) C 2 0.51 1.98 0.029 3. BD ( 1) C 1 - H 26 /390. BD*( 1) C 2 - C 14 3.96 0.92 0.054 3. BD ( 1) C 1 - H 26 /410. BD*( 1) C 16 - C 17 2.11 0.92 0.039 4. BD ( 1) C 1 - H 27 / 43. LP*( 1) C 2 7.31 0.36 0.054 4. BD ( 1) C 1 - H 27 / 68. RY*( 1) C 2 0.57 1.56 0.027 4. BD ( 1) C 1 - H 27 /389. BD*( 1) C 2 - C 3 3.04 1.01 0.050 4. BD ( 1) C 1 - H 27 /413. BD*( 1) C 17 - H 18 2.31 0.91 0.041 5. BD ( 1) C 2 - C 3 / 46. RY*( 1) C 1 1.00 1.69 0.037 5. BD ( 1) C 2 - C 3 /112. RY*( 1) C 4 1.02 2.00 0.040 5. BD ( 1) C 2 - C 3 /200. RY*( 1) C 8 1.02 2.00 0.040 5. BD ( 1) C 2 - C 3 /247. RY*( 1) C 14 1.00 1.69 0.037 5. BD ( 1) C 2 - C 3 /385. BD*( 1) C 1 - C 2 1.10 1.15 0.032 5. BD ( 1) C 2 - C 3 /390. BD*( 1) C 2 - C 14 1.10 1.15 0.032 5. BD ( 1) C 2 - C 3 /391. BD*( 1) C 3 - C 4 3.57 1.24 0.059 5. BD ( 1) C 2 - C 3 /392. BD*( 1) C 3 - C 8 3.57 1.24 0.059 5. BD ( 1) C 2 - C 3 /393. BD*( 1) C 4 - C 5 1.35 1.32 0.038 5. BD ( 1) C 2 - C 3 /400. BD*( 1) C 7 - C 8 1.35 1.32 0.038 6. BD ( 1) C 2 - C 14 / 46. RY*( 1) C 1 1.60 1.63 0.046 6. BD ( 1) C 2 - C 14 / 91. RY*( 2) C 3 2.66 1.85 0.063 6. BD ( 1) C 2 - C 14 /269. RY*( 1) C 15 1.15 1.55 0.038 6. BD ( 1) C 2 - C 14 /385. BD*( 1) C 1 - C 2 0.62 1.08 0.023 6. BD ( 1) C 2 - C 14 /387. BD*( 1) C 1 - H 26 1.89 1.08 0.041 6. BD ( 1) C 2 - C 14 /389. BD*( 1) C 2 - C 3 1.29 1.18 0.035 6. BD ( 1) C 2 - C 14 /391. BD*( 1) C 3 - C 4 3.69 1.17 0.059 6. BD ( 1) C 2 - C 14 /404. BD*( 1) C 14 - C 15 0.99 1.02 0.028 6. BD ( 1) C 2 - C 14 /405. BD*( 1) C 14 - H 24 0.61 1.06 0.023 6. BD ( 1) C 2 - C 14 /406. BD*( 1) C 14 - H 25 0.75 1.08 0.026 6. BD ( 1) C 2 - C 14 /409. BD*( 1) C 15 - H 23 0.92 1.10 0.029 7. BD ( 1) C 3 - C 4 / 68. RY*( 1) C 2 2.11 1.76 0.055 7. BD ( 1) C 3 - C 4 /134. RY*( 1) C 5 1.62 1.93 0.050 7. BD ( 1) C 3 - C 4 /135. RY*( 2) C 5 1.54 2.01 0.050 7. BD ( 1) C 3 - C 4 /200. RY*( 1) C 8 0.86 1.96 0.037 7. BD ( 1) C 3 - C 4 /389. BD*( 1) C 2 - C 3 3.92 1.21 0.061 7. BD ( 1) C 3 - C 4 /390. BD*( 1) C 2 - C 14 3.25 1.11 0.054 7. BD ( 1) C 3 - C 4 /392. BD*( 1) C 3 - C 8 2.96 1.20 0.053 7. BD ( 1) C 3 - C 4 /393. BD*( 1) C 4 - C 5 2.38 1.27 0.049 7. BD ( 1) C 3 - C 4 /395. BD*( 1) C 4 - H 13 0.62 1.13 0.024 7. BD ( 1) C 3 - C 4 /397. BD*( 1) C 5 - H 12 2.19 1.13 0.045 7. BD ( 1) C 3 - C 4 /403. BD*( 1) C 8 - H 9 2.16 1.13 0.044 8. BD ( 1) C 3 - C 8 / 68. RY*( 1) C 2 2.11 1.76 0.055 8. BD ( 1) C 3 - C 8 /112. RY*( 1) C 4 0.86 1.96 0.037 8. BD ( 1) C 3 - C 8 /178. RY*( 1) C 7 1.62 1.93 0.050 8. BD ( 1) C 3 - C 8 /179. RY*( 2) C 7 1.54 2.01 0.050 8. BD ( 1) C 3 - C 8 /385. BD*( 1) C 1 - C 2 3.25 1.11 0.054 8. BD ( 1) C 3 - C 8 /389. BD*( 1) C 2 - C 3 3.92 1.21 0.061 8. BD ( 1) C 3 - C 8 /391. BD*( 1) C 3 - C 4 2.96 1.20 0.053 8. BD ( 1) C 3 - C 8 /395. BD*( 1) C 4 - H 13 2.16 1.13 0.044 8. BD ( 1) C 3 - C 8 /400. BD*( 1) C 7 - C 8 2.38 1.27 0.049 8. BD ( 1) C 3 - C 8 /402. BD*( 1) C 7 - H 10 2.19 1.13 0.045 8. BD ( 1) C 3 - C 8 /403. BD*( 1) C 8 - H 9 0.62 1.13 0.024 9. BD ( 1) C 4 - C 5 / 90. RY*( 1) C 3 1.42 1.83 0.046 9. BD ( 1) C 4 - C 5 / 91. RY*( 2) C 3 0.69 1.90 0.033 9. BD ( 1) C 4 - C 5 /156. RY*( 1) C 6 1.27 1.96 0.045 9. BD ( 1) C 4 - C 5 /157. RY*( 2) C 6 1.18 2.05 0.044 9. BD ( 1) C 4 - C 5 /389. BD*( 1) C 2 - C 3 3.43 1.24 0.058 9. BD ( 1) C 4 - C 5 /391. BD*( 1) C 3 - C 4 2.60 1.23 0.051 9. BD ( 1) C 4 - C 5 /395. BD*( 1) C 4 - H 13 1.05 1.16 0.031 9. BD ( 1) C 4 - C 5 /396. BD*( 1) C 5 - C 6 2.56 1.27 0.051 9. BD ( 1) C 4 - C 5 /397. BD*( 1) C 5 - H 12 1.04 1.16 0.031 9. BD ( 1) C 4 - C 5 /399. BD*( 1) C 6 - H 11 2.07 1.16 0.044 10. BD ( 2) C 4 - C 5 / 44. LP ( 1) C 3 42.34 0.13 0.083 10. BD ( 2) C 4 - C 5 / 45. LP*( 1) C 6 59.08 0.15 0.096 10. BD ( 2) C 4 - C 5 /160. RY*( 5) C 6 0.90 0.79 0.026 10. BD ( 2) C 4 - C 5 /394. BD*( 2) C 4 - C 5 0.67 0.29 0.013 11. BD ( 1) C 4 - H 13 / 90. RY*( 1) C 3 1.61 1.64 0.046 11. BD ( 1) C 4 - H 13 / 95. RY*( 6) C 3 0.78 3.41 0.046 11. BD ( 1) C 4 - H 13 /134. RY*( 1) C 5 1.29 1.77 0.043 11. BD ( 1) C 4 - H 13 /392. BD*( 1) C 3 - C 8 4.20 1.04 0.059 11. BD ( 1) C 4 - H 13 /393. BD*( 1) C 4 - C 5 0.79 1.11 0.026 11. BD ( 1) C 4 - H 13 /396. BD*( 1) C 5 - C 6 3.95 1.08 0.058 11. BD ( 1) C 4 - H 13 /397. BD*( 1) C 5 - H 12 0.62 0.97 0.022 12. BD ( 1) C 5 - C 6 /112. RY*( 1) C 4 0.92 1.97 0.038 12. BD ( 1) C 5 - C 6 /113. RY*( 2) C 4 1.83 1.96 0.054 12. BD ( 1) C 5 - C 6 /178. RY*( 1) C 7 1.22 1.95 0.044 12. BD ( 1) C 5 - C 6 /179. RY*( 2) C 7 1.56 2.03 0.050 12. BD ( 1) C 5 - C 6 /393. BD*( 1) C 4 - C 5 2.63 1.29 0.052 12. BD ( 1) C 5 - C 6 /395. BD*( 1) C 4 - H 13 2.53 1.15 0.048 12. BD ( 1) C 5 - C 6 /397. BD*( 1) C 5 - H 12 0.90 1.15 0.029 12. BD ( 1) C 5 - C 6 /398. BD*( 1) C 6 - C 7 1.94 1.26 0.044 12. BD ( 1) C 5 - C 6 /399. BD*( 1) C 6 - H 11 0.68 1.15 0.025 12. BD ( 1) C 5 - C 6 /402. BD*( 1) C 7 - H 10 2.25 1.15 0.045 13. BD ( 1) C 5 - H 12 /112. RY*( 1) C 4 1.46 1.78 0.046 13. BD ( 1) C 5 - H 12 /116. RY*( 5) C 4 0.55 2.70 0.034 13. BD ( 1) C 5 - H 12 /156. RY*( 1) C 6 1.24 1.76 0.042 13. BD ( 1) C 5 - H 12 /391. BD*( 1) C 3 - C 4 4.36 1.02 0.060 13. BD ( 1) C 5 - H 12 /393. BD*( 1) C 4 - C 5 0.84 1.10 0.027 13. BD ( 1) C 5 - H 12 /395. BD*( 1) C 4 - H 13 0.59 0.95 0.021 13. BD ( 1) C 5 - H 12 /396. BD*( 1) C 5 - C 6 0.57 1.07 0.022 13. BD ( 1) C 5 - H 12 /398. BD*( 1) C 6 - C 7 3.59 1.07 0.055 13. BD ( 1) C 5 - H 12 /399. BD*( 1) C 6 - H 11 0.54 0.96 0.020 14. BD ( 1) C 6 - C 7 /134. RY*( 1) C 5 1.22 1.95 0.044 14. BD ( 1) C 6 - C 7 /135. RY*( 2) C 5 1.56 2.03 0.050 14. BD ( 1) C 6 - C 7 /200. RY*( 1) C 8 0.92 1.97 0.038 14. BD ( 1) C 6 - C 7 /201. RY*( 2) C 8 1.83 1.96 0.054 14. BD ( 1) C 6 - C 7 /396. BD*( 1) C 5 - C 6 1.94 1.26 0.044 14. BD ( 1) C 6 - C 7 /397. BD*( 1) C 5 - H 12 2.25 1.15 0.045 14. BD ( 1) C 6 - C 7 /399. BD*( 1) C 6 - H 11 0.68 1.15 0.025 14. BD ( 1) C 6 - C 7 /400. BD*( 1) C 7 - C 8 2.63 1.29 0.052 14. BD ( 1) C 6 - C 7 /402. BD*( 1) C 7 - H 10 0.90 1.15 0.029 14. BD ( 1) C 6 - C 7 /403. BD*( 1) C 8 - H 9 2.53 1.15 0.048 15. BD ( 1) C 6 - H 11 /134. RY*( 1) C 5 1.47 1.76 0.046 15. BD ( 1) C 6 - H 11 /178. RY*( 1) C 7 1.47 1.76 0.046 15. BD ( 1) C 6 - H 11 /393. BD*( 1) C 4 - C 5 3.84 1.10 0.058 15. BD ( 1) C 6 - H 11 /397. BD*( 1) C 5 - H 12 0.59 0.96 0.021 15. BD ( 1) C 6 - H 11 /400. BD*( 1) C 7 - C 8 3.84 1.10 0.058 15. BD ( 1) C 6 - H 11 /402. BD*( 1) C 7 - H 10 0.59 0.96 0.021 16. BD ( 1) C 7 - C 8 / 90. RY*( 1) C 3 1.42 1.83 0.046 16. BD ( 1) C 7 - C 8 / 91. RY*( 2) C 3 0.69 1.90 0.033 16. BD ( 1) C 7 - C 8 /156. RY*( 1) C 6 1.27 1.96 0.045 16. BD ( 1) C 7 - C 8 /157. RY*( 2) C 6 1.18 2.05 0.044 16. BD ( 1) C 7 - C 8 /389. BD*( 1) C 2 - C 3 3.43 1.24 0.058 16. BD ( 1) C 7 - C 8 /392. BD*( 1) C 3 - C 8 2.60 1.23 0.051 16. BD ( 1) C 7 - C 8 /398. BD*( 1) C 6 - C 7 2.56 1.27 0.051 16. BD ( 1) C 7 - C 8 /399. BD*( 1) C 6 - H 11 2.07 1.16 0.044 16. BD ( 1) C 7 - C 8 /402. BD*( 1) C 7 - H 10 1.04 1.16 0.031 16. BD ( 1) C 7 - C 8 /403. BD*( 1) C 8 - H 9 1.05 1.16 0.031 17. BD ( 2) C 7 - C 8 / 44. LP ( 1) C 3 42.34 0.13 0.083 17. BD ( 2) C 7 - C 8 / 45. LP*( 1) C 6 59.08 0.15 0.096 17. BD ( 2) C 7 - C 8 /160. RY*( 5) C 6 0.90 0.79 0.026 17. BD ( 2) C 7 - C 8 /401. BD*( 2) C 7 - C 8 0.67 0.29 0.013 18. BD ( 1) C 7 - H 10 /156. RY*( 1) C 6 1.24 1.76 0.042 18. BD ( 1) C 7 - H 10 /200. RY*( 1) C 8 1.46 1.78 0.046 18. BD ( 1) C 7 - H 10 /204. RY*( 5) C 8 0.55 2.70 0.034 18. BD ( 1) C 7 - H 10 /392. BD*( 1) C 3 - C 8 4.36 1.02 0.060 18. BD ( 1) C 7 - H 10 /396. BD*( 1) C 5 - C 6 3.59 1.07 0.055 18. BD ( 1) C 7 - H 10 /398. BD*( 1) C 6 - C 7 0.57 1.07 0.022 18. BD ( 1) C 7 - H 10 /399. BD*( 1) C 6 - H 11 0.54 0.96 0.020 18. BD ( 1) C 7 - H 10 /400. BD*( 1) C 7 - C 8 0.84 1.10 0.027 18. BD ( 1) C 7 - H 10 /403. BD*( 1) C 8 - H 9 0.59 0.95 0.021 19. BD ( 1) C 8 - H 9 / 90. RY*( 1) C 3 1.61 1.64 0.046 19. BD ( 1) C 8 - H 9 / 95. RY*( 6) C 3 0.78 3.41 0.046 19. BD ( 1) C 8 - H 9 /178. RY*( 1) C 7 1.29 1.77 0.043 19. BD ( 1) C 8 - H 9 /391. BD*( 1) C 3 - C 4 4.20 1.04 0.059 19. BD ( 1) C 8 - H 9 /398. BD*( 1) C 6 - C 7 3.95 1.08 0.058 19. BD ( 1) C 8 - H 9 /400. BD*( 1) C 7 - C 8 0.79 1.11 0.026 19. BD ( 1) C 8 - H 9 /402. BD*( 1) C 7 - H 10 0.62 0.97 0.022 20. BD ( 1) C 14 - C 15 / 43. LP*( 1) C 2 8.23 0.45 0.063 20. BD ( 1) C 14 - C 15 / 69. RY*( 2) C 2 0.55 1.49 0.026 20. BD ( 1) C 14 - C 15 /291. RY*( 1) C 16 0.76 1.47 0.030 20. BD ( 1) C 14 - C 15 /389. BD*( 1) C 2 - C 3 2.14 1.09 0.043 20. BD ( 1) C 14 - C 15 /390. BD*( 1) C 2 - C 14 1.15 0.99 0.031 20. BD ( 1) C 14 - C 15 /405. BD*( 1) C 14 - H 24 0.61 0.96 0.022 20. BD ( 1) C 14 - C 15 /411. BD*( 1) C 16 - H 20 1.53 1.01 0.036 21. BD ( 1) C 14 - H 24 / 43. LP*( 1) C 2 7.31 0.36 0.054 21. BD ( 1) C 14 - H 24 / 68. RY*( 1) C 2 0.57 1.56 0.027 21. BD ( 1) C 14 - H 24 /389. BD*( 1) C 2 - C 3 3.04 1.01 0.050 21. BD ( 1) C 14 - H 24 /408. BD*( 1) C 15 - H 22 2.31 0.91 0.041 22. BD ( 1) C 14 - H 25 / 70. RY*( 3) C 2 0.51 1.98 0.029 22. BD ( 1) C 14 - H 25 /385. BD*( 1) C 1 - C 2 3.96 0.92 0.054 22. BD ( 1) C 14 - H 25 /407. BD*( 1) C 15 - C 16 2.11 0.92 0.039 23. BD ( 1) C 15 - C 16 /247. RY*( 1) C 14 0.79 1.55 0.031 23. BD ( 1) C 15 - C 16 /313. RY*( 1) C 17 0.99 1.47 0.034 23. BD ( 1) C 15 - C 16 /406. BD*( 1) C 14 - H 25 1.42 1.01 0.034 23. BD ( 1) C 15 - C 16 /409. BD*( 1) C 15 - H 23 0.60 1.02 0.022 23. BD ( 1) C 15 - C 16 /410. BD*( 1) C 16 - C 17 0.67 1.00 0.023 23. BD ( 1) C 15 - C 16 /411. BD*( 1) C 16 - H 20 0.54 1.03 0.021 23. BD ( 1) C 15 - C 16 /414. BD*( 1) C 17 - H 19 1.69 1.02 0.037 24. BD ( 1) C 15 - H 22 /405. BD*( 1) C 14 - H 24 2.29 0.87 0.040 24. BD ( 1) C 15 - H 22 /412. BD*( 1) C 16 - H 21 2.54 0.90 0.043 25. BD ( 1) C 15 - H 23 /292. RY*( 2) C 16 0.68 1.82 0.031 25. BD ( 1) C 15 - H 23 /390. BD*( 1) C 2 - C 14 2.89 0.89 0.045 25. BD ( 1) C 15 - H 23 /410. BD*( 1) C 16 - C 17 2.78 0.89 0.044 26. BD ( 1) C 16 - C 17 / 46. RY*( 1) C 1 0.79 1.55 0.031 26. BD ( 1) C 16 - C 17 /269. RY*( 1) C 15 0.99 1.47 0.034 26. BD ( 1) C 16 - C 17 /387. BD*( 1) C 1 - H 26 1.42 1.01 0.034 26. BD ( 1) C 16 - C 17 /407. BD*( 1) C 15 - C 16 0.67 1.00 0.023 26. BD ( 1) C 16 - C 17 /409. BD*( 1) C 15 - H 23 1.69 1.02 0.037 26. BD ( 1) C 16 - C 17 /411. BD*( 1) C 16 - H 20 0.54 1.03 0.021 26. BD ( 1) C 16 - C 17 /414. BD*( 1) C 17 - H 19 0.60 1.02 0.022 27. BD ( 1) C 16 - H 20 /270. RY*( 2) C 15 0.71 1.83 0.032 27. BD ( 1) C 16 - H 20 /314. RY*( 2) C 17 0.71 1.83 0.032 27. BD ( 1) C 16 - H 20 /386. BD*( 1) C 1 - C 17 3.51 0.81 0.048 27. BD ( 1) C 16 - H 20 /404. BD*( 1) C 14 - C 15 3.51 0.81 0.048 28. BD ( 1) C 16 - H 21 /271. RY*( 3) C 15 0.52 1.69 0.027 28. BD ( 1) C 16 - H 21 /315. RY*( 3) C 17 0.52 1.69 0.027 28. BD ( 1) C 16 - H 21 /408. BD*( 1) C 15 - H 22 2.90 0.88 0.045 28. BD ( 1) C 16 - H 21 /413. BD*( 1) C 17 - H 18 2.90 0.88 0.045 29. BD ( 1) C 17 - H 18 /388. BD*( 1) C 1 - H 27 2.29 0.87 0.040 29. BD ( 1) C 17 - H 18 /412. BD*( 1) C 16 - H 21 2.54 0.90 0.043 30. BD ( 1) C 17 - H 19 /292. RY*( 2) C 16 0.68 1.82 0.031 30. BD ( 1) C 17 - H 19 /385. BD*( 1) C 1 - C 2 2.89 0.89 0.045 30. BD ( 1) C 17 - H 19 /407. BD*( 1) C 15 - C 16 2.78 0.89 0.044 31. CR ( 1) C 1 / 68. RY*( 1) C 2 1.47 11.11 0.114 31. CR ( 1) C 1 /315. RY*( 3) C 17 0.62 11.26 0.074 31. CR ( 1) C 1 /380. RY*( 1) H 27 0.50 11.15 0.067 31. CR ( 1) C 1 /389. BD*( 1) C 2 - C 3 0.80 10.55 0.083 32. CR ( 1) C 2 / 48. RY*( 3) C 1 0.88 11.23 0.089 32. CR ( 1) C 2 / 90. RY*( 1) C 3 1.18 11.23 0.103 32. CR ( 1) C 2 /249. RY*( 3) C 14 0.88 11.23 0.089 32. CR ( 1) C 2 /391. BD*( 1) C 3 - C 4 0.81 10.62 0.083 32. CR ( 1) C 2 /392. BD*( 1) C 3 - C 8 0.81 10.62 0.083 33. CR ( 1) C 3 / 70. RY*( 3) C 2 0.52 11.53 0.069 33. CR ( 1) C 3 / 71. RY*( 4) C 2 1.81 11.22 0.127 33. CR ( 1) C 3 /113. RY*( 2) C 4 1.20 11.31 0.104 33. CR ( 1) C 3 /201. RY*( 2) C 8 1.20 11.31 0.104 33. CR ( 1) C 3 /385. BD*( 1) C 1 - C 2 0.77 10.47 0.081 33. CR ( 1) C 3 /390. BD*( 1) C 2 - C 14 0.77 10.47 0.081 33. CR ( 1) C 3 /393. BD*( 1) C 4 - C 5 0.52 10.64 0.067 33. CR ( 1) C 3 /400. BD*( 1) C 7 - C 8 0.52 10.64 0.067 34. CR ( 1) C 4 / 91. RY*( 2) C 3 1.18 11.23 0.103 34. CR ( 1) C 4 /135. RY*( 2) C 5 1.76 11.37 0.127 34. CR ( 1) C 4 /242. RY*( 1) H 13 0.52 11.64 0.069 34. CR ( 1) C 4 /389. BD*( 1) C 2 - C 3 0.92 10.57 0.089 34. CR ( 1) C 4 /392. BD*( 1) C 3 - C 8 0.70 10.56 0.077 34. CR ( 1) C 4 /396. BD*( 1) C 5 - C 6 0.72 10.61 0.078 35. CR ( 1) C 5 /113. RY*( 2) C 4 1.07 11.29 0.098 35. CR ( 1) C 5 /157. RY*( 2) C 6 1.45 11.37 0.115 35. CR ( 1) C 5 /391. BD*( 1) C 3 - C 4 0.79 10.54 0.082 35. CR ( 1) C 5 /398. BD*( 1) C 6 - C 7 0.63 10.59 0.073 36. CR ( 1) C 6 /135. RY*( 2) C 5 1.38 11.38 0.112 36. CR ( 1) C 6 /179. RY*( 2) C 7 1.38 11.38 0.112 36. CR ( 1) C 6 /393. BD*( 1) C 4 - C 5 0.67 10.64 0.076 36. CR ( 1) C 6 /400. BD*( 1) C 7 - C 8 0.67 10.64 0.076 37. CR ( 1) C 7 /157. RY*( 2) C 6 1.45 11.37 0.115 37. CR ( 1) C 7 /201. RY*( 2) C 8 1.07 11.29 0.098 37. CR ( 1) C 7 /392. BD*( 1) C 3 - C 8 0.79 10.54 0.082 37. CR ( 1) C 7 /396. BD*( 1) C 5 - C 6 0.63 10.59 0.073 38. CR ( 1) C 8 / 91. RY*( 2) C 3 1.18 11.23 0.103 38. CR ( 1) C 8 /179. RY*( 2) C 7 1.76 11.37 0.127 38. CR ( 1) C 8 /222. RY*( 1) H 9 0.52 11.64 0.069 38. CR ( 1) C 8 /389. BD*( 1) C 2 - C 3 0.92 10.57 0.089 38. CR ( 1) C 8 /391. BD*( 1) C 3 - C 4 0.70 10.56 0.077 38. CR ( 1) C 8 /398. BD*( 1) C 6 - C 7 0.72 10.61 0.078 39. CR ( 1) C 14 / 68. RY*( 1) C 2 1.47 11.11 0.114 39. CR ( 1) C 14 /271. RY*( 3) C 15 0.62 11.26 0.074 39. CR ( 1) C 14 /365. RY*( 1) H 24 0.50 11.15 0.067 39. CR ( 1) C 14 /389. BD*( 1) C 2 - C 3 0.80 10.55 0.083 40. CR ( 1) C 15 /251. RY*( 5) C 14 0.51 10.85 0.066 40. CR ( 1) C 15 /293. RY*( 3) C 16 0.91 11.19 0.090 41. CR ( 1) C 16 /271. RY*( 3) C 15 0.53 11.23 0.069 41. CR ( 1) C 16 /315. RY*( 3) C 17 0.53 11.23 0.069 42. CR ( 1) C 17 / 50. RY*( 5) C 1 0.51 10.85 0.066 42. CR ( 1) C 17 /293. RY*( 3) C 16 0.91 11.19 0.090 43. LP*( 1) C 2 / 45. LP*( 1) C 6 1.37 0.01 0.004 43. LP*( 1) C 2 / 69. RY*( 2) C 2 0.60 1.05 0.041 43. LP*( 1) C 2 / 77. RY*( 10) C 2 0.55 1.09 0.040 43. LP*( 1) C 2 /100. RY*( 11) C 3 1.03 1.47 0.064 43. LP*( 1) C 2 /386. BD*( 1) C 1 - C 17 2.80 0.48 0.059 43. LP*( 1) C 2 /388. BD*( 1) C 1 - H 27 2.41 0.52 0.057 43. LP*( 1) C 2 /404. BD*( 1) C 14 - C 15 2.80 0.48 0.059 43. LP*( 1) C 2 /405. BD*( 1) C 14 - H 24 2.41 0.52 0.057 44. LP ( 1) C 3 / 45. LP*( 1) C 6 1.27 0.02 0.004 44. LP ( 1) C 3 / 77. RY*( 10) C 2 1.04 1.10 0.041 44. LP ( 1) C 3 / 92. RY*( 3) C 3 0.59 0.93 0.029 44. LP ( 1) C 3 /114. RY*( 3) C 4 1.79 1.00 0.052 44. LP ( 1) C 3 /202. RY*( 3) C 8 1.79 1.00 0.052 44. LP ( 1) C 3 /394. BD*( 2) C 4 - C 5 50.38 0.16 0.101 44. LP ( 1) C 3 /401. BD*( 2) C 7 - C 8 50.38 0.16 0.101 45. LP*( 1) C 6 /136. RY*( 3) C 5 1.18 0.63 0.038 45. LP*( 1) C 6 /160. RY*( 5) C 6 2.30 0.64 0.053 45. LP*( 1) C 6 /180. RY*( 3) C 7 1.18 0.63 0.038 45. LP*( 1) C 6 /394. BD*( 2) C 4 - C 5 45.91 0.14 0.100 45. LP*( 1) C 6 /401. BD*( 2) C 7 - C 8 45.91 0.14 0.100 394. BD*( 2) C 4 - C 5 /136. RY*( 3) C 5 1.07 0.48 0.063 401. BD*( 2) C 7 - C 8 /180. RY*( 3) C 7 1.07 0.48 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C12H15) 1. BD ( 1) C 1 - C 2 1.97535 -0.82439 392(v),91(v),406(v),247(v) 389(g),313(v),386(g),414(v) 387(g),390(g),388(g) 2. BD ( 1) C 1 - C 17 1.93062 -0.72815 43(v),389(v),411(v),385(g) 291(v),388(g),69(v) 3. BD ( 1) C 1 - H 26 1.97883 -0.66096 390(v),410(v),70(v) 4. BD ( 1) C 1 - H 27 1.94505 -0.64673 43(v),389(v),413(v),68(v) 5. BD ( 1) C 2 - C 3 1.97668 -0.88978 391(g),392(g),393(v),400(v) 385(g),390(g),112(v),200(v) 46(v),247(v) 6. BD ( 1) C 2 - C 14 1.97535 -0.82439 391(v),91(v),387(v),46(v) 389(g),269(v),404(g),409(v) 406(g),385(g),405(g) 7. BD ( 1) C 3 - C 4 1.97259 -0.84814 389(g),390(v),392(g),393(g) 397(v),403(v),68(v),134(v) 135(v),200(v),395(g) 8. BD ( 1) C 3 - C 8 1.97259 -0.84814 389(g),385(v),391(g),400(g) 402(v),395(v),68(v),178(v) 179(v),112(v),403(g) 9. BD ( 1) C 4 - C 5 1.98030 -0.87684 389(v),391(g),396(g),399(v) 90(v),156(v),157(v),395(g) 397(g),91(v) 10. BD ( 2) C 4 - C 5 1.64386 -0.41854 45(v),44(v),160(v),394(g) 11. BD ( 1) C 4 - H 13 1.97778 -0.68641 392(v),396(v),90(v),134(v) 393(g),95(v),397(v) 12. BD ( 1) C 5 - C 6 1.98077 -0.86264 393(g),395(v),402(v),398(g) 113(v),179(v),178(v),112(v) 397(g),399(g) 13. BD ( 1) C 5 - H 12 1.97811 -0.66970 391(v),398(v),112(v),156(v) 393(g),395(v),396(g),116(v) 399(v) 14. BD ( 1) C 6 - C 7 1.98077 -0.86264 400(g),403(v),397(v),396(g) 201(v),135(v),134(v),200(v) 402(g),399(g) 15. BD ( 1) C 6 - H 11 1.97988 -0.67655 393(v),400(v),134(v),178(v) 397(v),402(v) 16. BD ( 1) C 7 - C 8 1.98030 -0.87684 389(v),392(g),398(g),399(v) 90(v),156(v),157(v),403(g) 402(g),91(v) 17. BD ( 2) C 7 - C 8 1.64386 -0.41854 45(v),44(v),160(v),401(g) 18. BD ( 1) C 7 - H 10 1.97811 -0.66970 392(v),396(v),200(v),156(v) 400(g),403(v),398(g),204(v) 399(v) 19. BD ( 1) C 8 - H 9 1.97778 -0.68641 391(v),398(v),90(v),178(v) 400(g),95(v),402(v) 20. BD ( 1) C 14 - C 15 1.93062 -0.72815 43(v),389(v),411(v),390(g) 291(v),405(g),69(v) 21. BD ( 1) C 14 - H 24 1.94505 -0.64673 43(v),389(v),408(v),68(v) 22. BD ( 1) C 14 - H 25 1.97883 -0.66096 385(v),407(v),70(v) 23. BD ( 1) C 15 - C 16 1.98327 -0.74547 414(v),406(v),313(v),247(v) 410(g),409(g),411(g) 24. BD ( 1) C 15 - H 22 1.98020 -0.63426 412(v),405(v) 25. BD ( 1) C 15 - H 23 1.97340 -0.62996 390(v),410(v),292(v),43(r) 26. BD ( 1) C 16 - C 17 1.98327 -0.74547 409(v),387(v),269(v),46(v) 407(g),414(g),411(g) 27. BD ( 1) C 16 - H 20 1.96598 -0.61741 386(v),404(v),270(v),314(v) 28. BD ( 1) C 16 - H 21 1.97770 -0.62002 408(v),413(v),271(v),315(v) 29. BD ( 1) C 17 - H 18 1.98020 -0.63426 412(v),388(v) 30. BD ( 1) C 17 - H 19 1.97340 -0.62996 385(v),407(v),292(v),43(r) 31. CR ( 1) C 1 1.99913 -10.19135 68(v),389(v),315(v),380(v) 32. CR ( 1) C 2 1.99906 -10.26915 90(v),48(v),249(v),391(v) 392(v) 33. CR ( 1) C 3 1.99885 -10.21515 71(v),113(v),201(v),385(v) 390(v),393(v),400(v),70(v) 34. CR ( 1) C 4 1.99909 -10.20970 135(v),91(v),389(v),396(v) 392(v),242(v) 35. CR ( 1) C 5 1.99915 -10.19341 157(v),113(v),391(v),398(v) 36. CR ( 1) C 6 1.99917 -10.21179 135(v),179(v),393(v),400(v) 37. CR ( 1) C 7 1.99915 -10.19341 157(v),201(v),392(v),396(v) 38. CR ( 1) C 8 1.99909 -10.20970 179(v),91(v),389(v),398(v) 391(v),222(v) 39. CR ( 1) C 14 1.99913 -10.19135 68(v),389(v),271(v),365(v) 40. CR ( 1) C 15 1.99926 -10.18216 293(v),251(v) 41. CR ( 1) C 16 1.99927 -10.16039 271(v),315(v) 42. CR ( 1) C 17 1.99926 -10.18216 293(v),50(v) 43. LP*( 1) C 2 0.59993 -0.28314 44(v),386(v),404(v),388(v) 405(v),100(v),69(g),45(r) 77(g) 44. LP ( 1) C 3 1.05610 -0.28705 43(v),394(v),401(v),114(v) 202(v),77(v),45(r),92(g) 45. LP*( 1) C 6 0.83226 -0.27072 394(v),401(v),160(g),136(v) 180(v),43(r),44(r) 46. RY*( 1) C 1 0.00616 0.80396 47. RY*( 2) C 1 0.00117 1.13571 48. RY*( 3) C 1 0.00083 0.96533 49. RY*( 4) C 1 0.00050 1.26158 50. RY*( 5) C 1 0.00037 0.66847 51. RY*( 6) C 1 0.00038 1.25820 52. RY*( 7) C 1 0.00023 1.25004 53. RY*( 8) C 1 0.00018 1.38691 54. RY*( 9) C 1 0.00011 1.27466 55. RY*( 10) C 1 0.00009 1.99032 56. RY*( 11) C 1 0.00007 1.78282 57. RY*( 12) C 1 0.00004 2.05274 58. RY*( 13) C 1 0.00004 1.55538 59. RY*( 14) C 1 0.00002 3.04400 60. RY*( 15) C 1 0.00003 1.69712 61. RY*( 16) C 1 0.00002 3.28980 62. RY*( 17) C 1 0.00000 21.38154 63. RY*( 18) C 1 0.00001 2.82407 64. RY*( 19) C 1 0.00000 2.97134 65. RY*( 20) C 1 0.00001 2.04621 66. RY*( 21) C 1 0.00000 2.46891 67. RY*( 22) C 1 0.00000 2.76311 68. RY*( 1) C 2 0.00624 0.91562 69. RY*( 2) C 2 0.00272 0.76355 70. RY*( 3) C 2 0.00252 1.31547 71. RY*( 4) C 2 0.00139 1.00851 72. RY*( 5) C 2 0.00064 2.42844 73. RY*( 6) C 2 0.00055 2.56043 74. RY*( 7) C 2 0.00032 2.62168 75. RY*( 8) C 2 0.00029 1.83344 76. RY*( 9) C 2 0.00020 1.90443 77. RY*( 10) C 2 0.00017 0.81029 78. RY*( 11) C 2 0.00010 2.38185 79. RY*( 12) C 2 0.00011 1.95811 80. RY*( 13) C 2 0.00007 2.48565 81. RY*( 14) C 2 0.00005 2.79647 82. RY*( 15) C 2 0.00004 1.90033 83. RY*( 16) C 2 0.00003 1.53537 84. RY*( 17) C 2 0.00002 1.85636 85. RY*( 18) C 2 0.00001 3.08479 86. RY*( 19) C 2 0.00000 2.73421 87. RY*( 20) C 2 0.00000 2.95176 88. RY*( 21) C 2 0.00000 19.46872 89. RY*( 22) C 2 0.00000 1.86521 90. RY*( 1) C 3 0.00794 0.95700 91. RY*( 2) C 3 0.00769 1.02228 92. RY*( 3) C 3 0.00188 0.64568 93. RY*( 4) C 3 0.00157 0.59921 94. RY*( 5) C 3 0.00092 1.22622 95. RY*( 6) C 3 0.00090 2.71884 96. RY*( 7) C 3 0.00073 0.78614 97. RY*( 8) C 3 0.00050 1.73052 98. RY*( 9) C 3 0.00040 2.50782 99. RY*( 10) C 3 0.00025 2.72950 100. RY*( 11) C 3 0.00020 1.19164 101. RY*( 12) C 3 0.00011 1.12646 102. RY*( 13) C 3 0.00010 2.79846 103. RY*( 14) C 3 0.00008 2.50389 104. RY*( 15) C 3 0.00006 1.61864 105. RY*( 16) C 3 0.00004 3.43414 106. RY*( 17) C 3 0.00004 2.98736 107. RY*( 18) C 3 0.00002 1.80482 108. RY*( 19) C 3 0.00000 19.84442 109. RY*( 20) C 3 0.00000 3.37050 110. RY*( 21) C 3 0.00000 2.89802 111. RY*( 22) C 3 0.00000 2.68576 112. RY*( 1) C 4 0.00575 1.11095 113. RY*( 2) C 4 0.00217 1.09981 114. RY*( 3) C 4 0.00105 0.71331 115. RY*( 4) C 4 0.00081 1.32032 116. RY*( 5) C 4 0.00053 2.02564 117. RY*( 6) C 4 0.00048 1.49926 118. RY*( 7) C 4 0.00038 1.22117 119. RY*( 8) C 4 0.00018 2.56685 120. RY*( 9) C 4 0.00013 1.21063 121. RY*( 10) C 4 0.00008 2.31507 122. RY*( 11) C 4 0.00004 2.56653 123. RY*( 12) C 4 0.00003 2.46309 124. RY*( 13) C 4 0.00004 2.87057 125. RY*( 14) C 4 0.00002 1.79160 126. RY*( 15) C 4 0.00002 1.99152 127. RY*( 16) C 4 0.00002 1.71129 128. RY*( 17) C 4 0.00001 0.91575 129. RY*( 18) C 4 0.00000 3.04600 130. RY*( 19) C 4 0.00000 2.50953 131. RY*( 20) C 4 0.00000 3.47181 132. RY*( 21) C 4 0.00000 18.94688 133. RY*( 22) C 4 0.00000 2.61326 134. RY*( 1) C 5 0.00637 1.08358 135. RY*( 2) C 5 0.00223 1.16514 136. RY*( 3) C 5 0.00066 0.35685 137. RY*( 4) C 5 0.00065 1.78284 138. RY*( 5) C 5 0.00051 1.88489 139. RY*( 6) C 5 0.00025 2.48166 140. RY*( 7) C 5 0.00015 1.72991 141. RY*( 8) C 5 0.00012 1.15135 142. RY*( 9) C 5 0.00009 2.75045 143. RY*( 10) C 5 0.00006 1.93841 144. RY*( 11) C 5 0.00002 2.64388 145. RY*( 12) C 5 0.00003 3.09468 146. RY*( 13) C 5 0.00002 3.20968 147. RY*( 14) C 5 0.00001 3.66978 148. RY*( 15) C 5 0.00000 1.72147 149. RY*( 16) C 5 0.00000 2.59374 150. RY*( 17) C 5 0.00000 15.50990 151. RY*( 18) C 5 0.00001 0.37879 152. RY*( 19) C 5 0.00001 2.84531 153. RY*( 20) C 5 0.00000 3.07830 154. RY*( 21) C 5 0.00000 2.69944 155. RY*( 22) C 5 0.00001 1.11611 156. RY*( 1) C 6 0.00609 1.08688 157. RY*( 2) C 6 0.00203 1.17190 158. RY*( 3) C 6 0.00070 1.64768 159. RY*( 4) C 6 0.00065 1.27954 160. RY*( 5) C 6 0.00042 0.37258 161. RY*( 6) C 6 0.00033 2.51560 162. RY*( 7) C 6 0.00014 1.48423 163. RY*( 8) C 6 0.00011 2.14314 164. RY*( 9) C 6 0.00006 3.17675 165. RY*( 10) C 6 0.00004 3.35962 166. RY*( 11) C 6 0.00002 2.13245 167. RY*( 12) C 6 0.00002 2.11988 168. RY*( 13) C 6 0.00001 1.64240 169. RY*( 14) C 6 0.00002 2.94874 170. RY*( 15) C 6 0.00001 1.15312 171. RY*( 16) C 6 0.00000 1.64985 172. RY*( 17) C 6 0.00000 2.57345 173. RY*( 18) C 6 0.00000 18.12137 174. RY*( 19) C 6 0.00000 1.29045 175. RY*( 20) C 6 0.00000 3.23418 176. RY*( 21) C 6 0.00000 1.06289 177. RY*( 22) C 6 0.00000 2.84205 178. RY*( 1) C 7 0.00637 1.08358 179. RY*( 2) C 7 0.00223 1.16514 180. RY*( 3) C 7 0.00066 0.35685 181. RY*( 4) C 7 0.00065 1.78284 182. RY*( 5) C 7 0.00051 1.88489 183. RY*( 6) C 7 0.00025 2.48166 184. RY*( 7) C 7 0.00015 1.72991 185. RY*( 8) C 7 0.00012 1.15135 186. RY*( 9) C 7 0.00009 2.75045 187. RY*( 10) C 7 0.00006 1.93841 188. RY*( 11) C 7 0.00002 2.64388 189. RY*( 12) C 7 0.00003 3.09468 190. RY*( 13) C 7 0.00002 3.20968 191. RY*( 14) C 7 0.00001 3.66978 192. RY*( 15) C 7 0.00000 1.72147 193. RY*( 16) C 7 0.00000 2.59374 194. RY*( 17) C 7 0.00000 15.50991 195. RY*( 18) C 7 0.00001 0.37879 196. RY*( 19) C 7 0.00001 2.84531 197. RY*( 20) C 7 0.00000 3.07830 198. RY*( 21) C 7 0.00000 2.69944 199. RY*( 22) C 7 0.00001 1.11611 200. RY*( 1) C 8 0.00575 1.11095 201. RY*( 2) C 8 0.00217 1.09981 202. RY*( 3) C 8 0.00105 0.71331 203. RY*( 4) C 8 0.00081 1.32032 204. RY*( 5) C 8 0.00053 2.02564 205. RY*( 6) C 8 0.00048 1.49926 206. RY*( 7) C 8 0.00038 1.22117 207. RY*( 8) C 8 0.00018 2.56685 208. RY*( 9) C 8 0.00013 1.21063 209. RY*( 10) C 8 0.00008 2.31507 210. RY*( 11) C 8 0.00004 2.56653 211. RY*( 12) C 8 0.00003 2.46309 212. RY*( 13) C 8 0.00004 2.87057 213. RY*( 14) C 8 0.00002 1.79160 214. RY*( 15) C 8 0.00002 1.99152 215. RY*( 16) C 8 0.00002 1.71129 216. RY*( 17) C 8 0.00001 0.91575 217. RY*( 18) C 8 0.00000 3.04600 218. RY*( 19) C 8 0.00000 2.50953 219. RY*( 20) C 8 0.00000 3.47181 220. RY*( 21) C 8 0.00000 18.94688 221. RY*( 22) C 8 0.00000 2.61326 222. RY*( 1) H 9 0.00096 1.43223 223. RY*( 2) H 9 0.00019 1.61473 224. RY*( 3) H 9 0.00019 1.79672 225. RY*( 4) H 9 0.00006 2.55029 226. RY*( 5) H 9 0.00005 2.44388 227. RY*( 1) H 10 0.00045 1.20361 228. RY*( 2) H 10 0.00019 1.77667 229. RY*( 3) H 10 0.00017 1.89661 230. RY*( 4) H 10 0.00004 2.44417 231. RY*( 5) H 10 0.00004 2.42816 232. RY*( 1) H 11 0.00028 1.08687 233. RY*( 2) H 11 0.00017 2.00899 234. RY*( 3) H 11 0.00017 1.76232 235. RY*( 4) H 11 0.00004 2.43065 236. RY*( 5) H 11 0.00005 2.40686 237. RY*( 1) H 12 0.00045 1.20361 238. RY*( 2) H 12 0.00019 1.77667 239. RY*( 3) H 12 0.00017 1.89661 240. RY*( 4) H 12 0.00004 2.44417 241. RY*( 5) H 12 0.00004 2.42816 242. RY*( 1) H 13 0.00096 1.43223 243. RY*( 2) H 13 0.00019 1.61473 244. RY*( 3) H 13 0.00019 1.79672 245. RY*( 4) H 13 0.00006 2.55029 246. RY*( 5) H 13 0.00005 2.44388 247. RY*( 1) C 14 0.00616 0.80396 248. RY*( 2) C 14 0.00117 1.13571 249. RY*( 3) C 14 0.00083 0.96533 250. RY*( 4) C 14 0.00050 1.26158 251. RY*( 5) C 14 0.00037 0.66847 252. RY*( 6) C 14 0.00038 1.25820 253. RY*( 7) C 14 0.00023 1.25004 254. RY*( 8) C 14 0.00018 1.38691 255. RY*( 9) C 14 0.00011 1.27466 256. RY*( 10) C 14 0.00009 1.99032 257. RY*( 11) C 14 0.00007 1.78282 258. RY*( 12) C 14 0.00004 2.05274 259. RY*( 13) C 14 0.00004 1.55538 260. RY*( 14) C 14 0.00002 3.04400 261. RY*( 15) C 14 0.00003 1.69712 262. RY*( 16) C 14 0.00002 3.28980 263. RY*( 17) C 14 0.00000 21.38154 264. RY*( 18) C 14 0.00001 2.82407 265. RY*( 19) C 14 0.00000 2.97134 266. RY*( 20) C 14 0.00001 2.04621 267. RY*( 21) C 14 0.00000 2.46891 268. RY*( 22) C 14 0.00000 2.76311 269. RY*( 1) C 15 0.00436 0.72401 270. RY*( 2) C 15 0.00141 1.21270 271. RY*( 3) C 15 0.00081 1.06698 272. RY*( 4) C 15 0.00056 0.94060 273. RY*( 5) C 15 0.00036 1.27729 274. RY*( 6) C 15 0.00024 1.63634 275. RY*( 7) C 15 0.00015 1.51319 276. RY*( 8) C 15 0.00011 2.00198 277. RY*( 9) C 15 0.00007 1.40187 278. RY*( 10) C 15 0.00004 1.96247 279. RY*( 11) C 15 0.00004 1.11982 280. RY*( 12) C 15 0.00003 1.87725 281. RY*( 13) C 15 0.00001 1.50596 282. RY*( 14) C 15 0.00002 2.25895 283. RY*( 15) C 15 0.00001 1.21425 284. RY*( 16) C 15 0.00001 2.45592 285. RY*( 17) C 15 0.00001 2.73386 286. RY*( 18) C 15 0.00000 3.11176 287. RY*( 19) C 15 0.00000 22.87610 288. RY*( 20) C 15 0.00000 1.73972 289. RY*( 21) C 15 0.00000 2.07037 290. RY*( 22) C 15 0.00000 2.59911 291. RY*( 1) C 16 0.00406 0.74171 292. RY*( 2) C 16 0.00151 1.18666 293. RY*( 3) C 16 0.00094 1.01272 294. RY*( 4) C 16 0.00068 0.64952 295. RY*( 5) C 16 0.00042 1.30772 296. RY*( 6) C 16 0.00025 1.02499 297. RY*( 7) C 16 0.00022 2.84299 298. RY*( 8) C 16 0.00015 1.14617 299. RY*( 9) C 16 0.00006 1.31727 300. RY*( 10) C 16 0.00005 2.77209 301. RY*( 11) C 16 0.00002 1.52300 302. RY*( 12) C 16 0.00003 1.46136 303. RY*( 13) C 16 0.00002 2.71613 304. RY*( 14) C 16 0.00000 3.20362 305. RY*( 15) C 16 0.00000 2.02330 306. RY*( 16) C 16 0.00000 3.08585 307. RY*( 17) C 16 0.00000 22.88545 308. RY*( 18) C 16 0.00000 1.30428 309. RY*( 19) C 16 0.00000 0.92810 310. RY*( 20) C 16 0.00000 3.16219 311. RY*( 21) C 16 0.00000 2.62639 312. RY*( 22) C 16 0.00001 0.37239 313. RY*( 1) C 17 0.00436 0.72401 314. RY*( 2) C 17 0.00141 1.21270 315. RY*( 3) C 17 0.00081 1.06698 316. RY*( 4) C 17 0.00056 0.94060 317. RY*( 5) C 17 0.00036 1.27729 318. RY*( 6) C 17 0.00024 1.63634 319. RY*( 7) C 17 0.00015 1.51319 320. RY*( 8) C 17 0.00011 2.00198 321. RY*( 9) C 17 0.00007 1.40187 322. RY*( 10) C 17 0.00004 1.96247 323. RY*( 11) C 17 0.00004 1.11982 324. RY*( 12) C 17 0.00003 1.87725 325. RY*( 13) C 17 0.00001 1.50596 326. RY*( 14) C 17 0.00002 2.25895 327. RY*( 15) C 17 0.00001 1.21425 328. RY*( 16) C 17 0.00001 2.45592 329. RY*( 17) C 17 0.00001 2.73386 330. RY*( 18) C 17 0.00000 3.11176 331. RY*( 19) C 17 0.00000 22.87610 332. RY*( 20) C 17 0.00000 1.73972 333. RY*( 21) C 17 0.00000 2.07037 334. RY*( 22) C 17 0.00000 2.59911 335. RY*( 1) H 18 0.00099 1.00055 336. RY*( 2) H 18 0.00012 1.82668 337. RY*( 3) H 18 0.00012 2.07753 338. RY*( 4) H 18 0.00009 2.05567 339. RY*( 5) H 18 0.00003 2.57898 340. RY*( 1) H 19 0.00053 0.71383 341. RY*( 2) H 19 0.00017 1.96187 342. RY*( 3) H 19 0.00012 2.08921 343. RY*( 4) H 19 0.00006 2.07575 344. RY*( 5) H 19 0.00002 2.70412 345. RY*( 1) H 20 0.00074 0.74734 346. RY*( 2) H 20 0.00016 1.93824 347. RY*( 3) H 20 0.00013 2.09819 348. RY*( 4) H 20 0.00006 2.08129 349. RY*( 5) H 20 0.00003 2.71114 350. RY*( 1) H 21 0.00119 0.84940 351. RY*( 2) H 21 0.00012 1.95360 352. RY*( 3) H 21 0.00012 2.10203 353. RY*( 4) H 21 0.00008 2.09680 354. RY*( 5) H 21 0.00003 2.57133 355. RY*( 1) H 22 0.00099 1.00055 356. RY*( 2) H 22 0.00012 1.82668 357. RY*( 3) H 22 0.00012 2.07753 358. RY*( 4) H 22 0.00009 2.05567 359. RY*( 5) H 22 0.00003 2.57898 360. RY*( 1) H 23 0.00053 0.71383 361. RY*( 2) H 23 0.00017 1.96187 362. RY*( 3) H 23 0.00012 2.08921 363. RY*( 4) H 23 0.00006 2.07575 364. RY*( 5) H 23 0.00002 2.70412 365. RY*( 1) H 24 0.00148 0.95819 366. RY*( 2) H 24 0.00016 2.05594 367. RY*( 3) H 24 0.00009 2.09772 368. RY*( 4) H 24 0.00008 2.12283 369. RY*( 5) H 24 0.00004 2.36369 370. RY*( 1) H 25 0.00083 0.98694 371. RY*( 2) H 25 0.00016 2.15937 372. RY*( 3) H 25 0.00014 1.98142 373. RY*( 4) H 25 0.00008 2.12114 374. RY*( 5) H 25 0.00004 2.52233 375. RY*( 1) H 26 0.00083 0.98694 376. RY*( 2) H 26 0.00016 2.15937 377. RY*( 3) H 26 0.00014 1.98142 378. RY*( 4) H 26 0.00008 2.12114 379. RY*( 5) H 26 0.00004 2.52233 380. RY*( 1) H 27 0.00148 0.95819 381. RY*( 2) H 27 0.00016 2.05594 382. RY*( 3) H 27 0.00009 2.09772 383. RY*( 4) H 27 0.00008 2.12283 384. RY*( 5) H 27 0.00004 2.36369 385. BD*( 1) C 1 - C 2 0.02100 0.25975 386. BD*( 1) C 1 - C 17 0.01639 0.19490 387. BD*( 1) C 1 - H 26 0.01283 0.26059 388. BD*( 1) C 1 - H 27 0.01642 0.23263 389. BD*( 1) C 2 - C 3 0.03184 0.36000 390. BD*( 1) C 2 - C 14 0.02100 0.25975 391. BD*( 1) C 3 - C 4 0.02650 0.34946 392. BD*( 1) C 3 - C 8 0.02650 0.34946 393. BD*( 1) C 4 - C 5 0.01350 0.42565 394. BD*( 2) C 4 - C 5 0.20754 -0.12806 401(r),45(v),44(v),136(g) 395. BD*( 1) C 4 - H 13 0.01359 0.28455 396. BD*( 1) C 5 - C 6 0.01554 0.39716 397. BD*( 1) C 5 - H 12 0.01373 0.28638 398. BD*( 1) C 6 - C 7 0.01554 0.39716 399. BD*( 1) C 6 - H 11 0.01214 0.28788 400. BD*( 1) C 7 - C 8 0.01350 0.42565 401. BD*( 2) C 7 - C 8 0.20754 -0.12806 394(r),45(v),44(v),180(g) 402. BD*( 1) C 7 - H 10 0.01373 0.28638 403. BD*( 1) C 8 - H 9 0.01359 0.28455 404. BD*( 1) C 14 - C 15 0.01639 0.19490 405. BD*( 1) C 14 - H 24 0.01642 0.23263 406. BD*( 1) C 14 - H 25 0.01283 0.26059 407. BD*( 1) C 15 - C 16 0.01227 0.25549 408. BD*( 1) C 15 - H 22 0.01546 0.26382 409. BD*( 1) C 15 - H 23 0.01063 0.27792 410. BD*( 1) C 16 - C 17 0.01227 0.25549 411. BD*( 1) C 16 - H 20 0.01147 0.28002 412. BD*( 1) C 16 - H 21 0.01561 0.26875 413. BD*( 1) C 17 - H 18 0.01546 0.26382 414. BD*( 1) C 17 - H 19 0.01063 0.27792 ------------------------------- Total Lewis 83.54623 ( 97.1468%) Valence non-Lewis 2.29407 ( 2.6675%) Rydberg non-Lewis 0.15970 ( 0.1857%) ------------------------------- Total unit 1 86.00000 (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)\C12H15(1+)\ESSELMAN\25-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C12H15 (+1) 1-phenyl-cyclohexyl cation Cs\\1,1\C\C,1,1.483623903\C,2,1.417888 758,1,123.5284062\C,3,1.426125377,2,121.2366239,1,-2.65897697,0\C,4,1. 376870676,3,121.0210174,2,179.6050476,0\C,5,1.397247279,4,119.8709947, 3,0.22510723,0\C,6,1.397247279,5,120.6876198,4,0.02551756,0\C,3,1.4261 25377,4,117.5267211,5,-0.45843697,0\H,8,1.07934492,3,120.3782651,4,-17 9.4085274,0\H,7,1.082167701,8,120.0762731,3,-179.9898184,0\H,6,1.08364 8239,5,119.6559237,4,179.7590559,0\H,5,1.082167701,6,120.0523134,7,-17 9.7392506,0\H,4,1.07934492,5,118.6005875,6,-179.6441713,0\C,2,1.483623 903,3,123.5284062,4,-177.4068659,0\C,14,1.567529361,2,109.1051419,3,11 4.6444318,0\C,15,1.525382467,14,111.254779,2,55.62790183,0\C,1,1.56752 9361,2,109.1051419,3,-114.6444318,0\H,17,1.093569842,1,108.7848667,2,6 6.51822032,0\H,17,1.090949345,1,107.3402033,2,-177.9673094,0\H,16,1.09 303564,17,109.6083293,1,174.5891831,0\H,16,1.094556034,17,109.7411397, 1,-68.6547078,0\H,15,1.093569842,16,110.6548426,17,67.9603813,0\H,15,1 .090949345,16,111.5826045,17,-172.9494284,0\H,14,1.09536604,15,107.406 7256,16,-61.28314134,0\H,14,1.084872202,15,110.0241988,16,-178.3754304 ,0\H,1,1.084872202,2,114.1871469,3,8.91676654,0\H,1,1.09536604,2,108.0 699532,3,128.8663427,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-466.18 68031\RMSD=2.856e-09\Dipole=0.3002042,-0.2212322,0.2110872\Quadrupole= 9.1381397,-12.0836586,2.9455189,-2.9843618,7.7006165,-1.435609\PG=CS [ SG(C4H3),X(C8H12)]\\@ The archive entry for this job was punched. TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 10 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 40.9 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun May 25 09:42:18 2025.