Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198957/Gau-514543.inp" -scrdir="/scratch/webmo-1704971/198957/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 514544. 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 22-Dec-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=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; ---------------------------------- C14H12O3F(-1) Meisenheimer Complex ---------------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 C 4 B8 5 A7 6 D6 0 O 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 F 1 B13 2 A12 3 D11 0 O 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 O 19 B23 18 A22 17 D21 0 C 24 B24 19 A23 18 D22 0 H 25 B25 24 A24 19 D23 0 H 25 B26 24 A25 19 D24 0 H 25 B27 24 A26 19 D25 0 H 18 B28 17 A27 16 D26 0 H 17 B29 16 A28 15 D27 0 Variables: B1 1.46699 B2 1.3608 B3 1.42058 B4 1.4199 B5 1.46185 B6 1.08348 B7 1.08808 B8 1.42556 B9 1.23739 B10 1.11705 B11 1.08517 B12 1.08251 B13 1.51566 B14 1.44953 B15 1.36201 B16 1.39397 B17 1.397 B18 1.39018 B19 1.3949 B20 1.38382 B21 1.08313 B22 1.08371 B23 1.38218 B24 1.4119 B25 1.09621 B26 1.08962 B27 1.09607 B28 1.08192 B29 1.07944 A1 121.68834 A2 122.68662 A3 116.41813 A4 114.35269 A5 116.44536 A6 118.91438 A7 120.73155 A8 128.20896 A9 113.32915 A10 117.64781 A11 117.91167 A12 108.60752 A13 115.63607 A14 123.17497 A15 126.07143 A16 120.47735 A17 120.61218 A18 119.13132 A19 120.23381 A20 120.59959 A21 118.93139 A22 124.79617 A23 117.55998 A24 111.71599 A25 106.20483 A26 111.68934 A27 118.34632 A28 119.493 D1 -2.18683 D2 -1.60484 D3 5.9731 D4 175.21077 D5 -177.90877 D6 179.53563 D7 -179.33764 D8 0.66426 D9 177.56916 D10 -175.16537 D11 -114.77686 D12 132.59017 D13 50.66815 D14 29.07652 D15 178.07133 D16 -0.66789 D17 0.19177 D18 0.41509 D19 179.31465 D20 179.82313 D21 -179.80561 D22 -0.56365 D23 61.57031 D24 -179.52325 D25 -60.5982 D26 179.81859 D27 -0.89566 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 1.466992 3 6 0 1.157928 0.000000 2.181817 4 6 0 2.438332 -0.045622 1.568184 5 6 0 2.457022 -0.127692 0.150785 6 6 0 1.324551 -0.138587 -0.602797 7 1 0 1.356861 -0.223404 -1.682469 8 1 0 3.421452 -0.199693 -0.347829 9 6 0 3.653181 -0.047482 2.314077 10 8 0 3.797559 0.006435 3.541830 11 1 0 4.565935 -0.105958 1.672772 12 1 0 1.119665 0.022131 3.266088 13 1 0 -0.956389 0.019006 1.973723 14 9 0 -0.601987 1.304202 -0.483622 15 8 0 -0.884403 -0.962112 -0.627144 16 6 0 -2.199868 -1.090195 -0.298174 17 6 0 -3.028031 -0.077266 0.182728 18 6 0 -4.376486 -0.329819 0.446363 19 6 0 -4.917919 -1.590213 0.220838 20 6 0 -4.095671 -2.604647 -0.269636 21 6 0 -2.757117 -2.357348 -0.518782 22 1 0 -2.110802 -3.143628 -0.889188 23 1 0 -4.520436 -3.586713 -0.441520 24 8 0 -6.237446 -1.933841 0.447110 25 6 0 -7.094989 -0.933895 0.955224 26 1 0 -7.180429 -0.084826 0.267147 27 1 0 -8.072718 -1.401083 1.069473 28 1 0 -6.755496 -0.566327 1.930417 29 1 0 -4.987127 0.480687 0.821542 30 1 0 -2.623992 0.912023 0.335193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466992 0.000000 3 C 2.470045 1.360799 0.000000 4 C 2.899439 2.440857 1.420585 0.000000 5 C 2.464954 2.790279 2.414340 1.419895 0.000000 6 C 1.461850 2.461233 2.793036 2.441784 1.360329 7 H 2.172944 3.436581 3.875848 3.430442 2.140172 8 H 3.444880 3.878116 3.400372 2.159021 1.088084 9 C 4.324689 3.750405 2.499206 1.425559 2.473269 10 O 5.192885 4.327407 2.969398 2.396975 3.648865 11 H 4.863862 4.571797 3.447443 2.131026 2.600852 12 H 3.452748 2.119171 1.085171 2.150895 3.393535 13 H 2.193314 1.082506 2.124618 3.419470 3.872467 14 F 1.515659 2.422442 3.450045 3.908385 3.436616 15 O 1.449530 2.468447 3.603754 4.086562 3.530800 16 C 2.473227 3.023864 4.314357 5.107575 4.776463 17 C 3.034523 3.290027 4.639459 5.639292 5.485377 18 C 4.411536 4.506006 5.809502 6.912379 6.842883 19 C 5.173343 5.316729 6.579524 7.636461 7.518885 20 C 4.861215 5.155054 6.355636 7.253922 7.017823 21 C 3.664413 4.135466 5.308287 6.057408 5.710248 22 H 3.889542 4.459760 5.477049 6.027515 5.571573 23 H 5.787382 6.077933 7.210425 8.062424 7.810286 24 O 6.545638 6.609510 7.838399 8.949374 8.885029 25 C 7.219659 7.174464 8.395673 9.594215 9.619667 26 H 7.185898 7.280480 8.555780 9.706431 9.638249 27 H 8.262903 8.203037 9.402402 10.609814 10.646169 28 H 7.048685 6.795014 7.937645 9.215683 9.393081 29 H 5.077147 5.051643 6.312140 7.481438 7.499025 30 H 2.798120 2.999681 4.306359 5.297591 5.189577 6 7 8 9 10 6 C 0.000000 7 H 1.083481 0.000000 8 H 2.113229 2.458528 0.000000 9 C 3.733493 4.612637 2.676306 0.000000 10 O 4.828533 5.770887 3.913234 1.237388 0.000000 11 H 3.960537 4.644308 2.324104 1.117055 2.023959 12 H 3.877639 4.960320 4.290435 2.707374 2.692099 13 H 3.444704 4.333317 4.960134 4.622596 5.005911 14 F 2.409853 2.758243 4.297465 5.268835 6.102825 15 O 2.357597 2.585085 4.381745 5.484250 6.343437 16 C 3.663316 3.913812 5.691635 6.493789 7.205370 17 C 4.423322 4.767347 6.472427 7.012997 7.607841 18 C 5.799925 6.116741 7.839356 8.248855 8.746999 19 C 6.461736 6.698031 8.473609 8.956865 9.462443 20 C 5.964164 6.115269 7.892848 8.559169 9.145933 21 C 4.646502 4.778358 6.546711 7.379193 8.064727 22 H 4.573176 4.602357 6.290123 7.284952 8.029044 23 H 6.788185 6.884361 8.634481 9.323491 9.897819 24 O 7.842770 8.070576 9.845481 10.240528 10.679105 25 C 8.599337 8.882342 10.622266 10.869929 11.234872 26 H 8.549525 8.758170 10.620324 11.025354 11.456356 27 H 9.628034 9.893284 11.643368 11.869202 12.206437 28 H 8.478637 8.887119 10.435281 10.428660 10.690728 29 H 6.499963 6.856530 8.516721 8.784164 9.208452 30 H 4.192207 4.605144 6.184644 6.651280 7.234565 11 12 13 14 15 11 H 0.000000 12 H 3.798926 0.000000 13 H 5.531930 2.445448 0.000000 14 F 5.774600 4.320662 2.795689 0.000000 15 O 5.977357 4.488015 2.780699 2.288348 0.000000 16 C 7.115437 4.996052 2.817461 2.884572 1.362012 17 C 7.738822 5.169175 2.740188 2.870221 2.456418 18 C 9.028902 6.187276 3.761857 4.216840 3.707675 19 C 9.708481 6.951663 4.621246 5.244157 4.169273 20 C 9.221703 6.826495 4.665973 5.246972 3.624634 21 C 7.968611 5.917483 3.886163 4.248856 2.337838 22 H 7.769806 6.142008 4.419410 4.714255 2.516293 23 H 9.957309 7.653813 5.615785 6.267142 4.488176 24 O 11.025263 8.117853 5.833842 6.565788 5.545570 25 C 11.712279 8.586886 6.295059 7.017010 6.409061 26 H 11.830186 8.825908 6.454600 6.765276 6.419450 27 H 12.719153 9.557748 7.312759 8.095831 7.398856 28 H 11.333716 8.009273 5.828733 6.869653 6.416190 29 H 9.608836 6.593859 4.217524 4.648772 4.583962 30 H 7.383796 4.837046 2.502630 2.216476 2.732151 16 17 18 19 20 16 C 0.000000 17 C 1.393967 0.000000 18 C 2.422843 1.397002 0.000000 19 C 2.811973 2.421185 1.390182 0.000000 20 C 2.426612 2.780673 2.401324 1.394895 0.000000 21 C 1.401739 2.400892 2.768526 2.409274 1.383819 22 H 2.138649 3.375335 3.851564 3.394873 2.148034 23 H 3.411478 3.864347 3.378819 2.140730 1.083708 24 O 4.191565 3.717137 2.456839 1.382182 2.356036 25 C 5.055457 4.227376 2.830920 2.389500 3.645217 26 H 5.112371 4.153263 2.820326 2.717957 4.019126 27 H 6.038002 5.290337 3.898462 3.272415 4.365625 28 H 5.098509 4.145792 2.813901 2.710662 4.008697 29 H 3.389726 2.134819 1.081925 2.157374 3.391850 30 H 2.142408 1.079438 2.150759 3.396523 3.859874 21 22 23 24 25 21 C 0.000000 22 H 1.083125 0.000000 23 H 2.150953 2.490596 0.000000 24 O 3.636618 4.503162 2.543575 0.000000 25 C 4.797504 5.755597 3.951793 1.411897 0.000000 26 H 5.034653 6.032786 4.454323 2.083378 1.096207 27 H 5.629618 6.512853 4.436078 2.009823 1.089619 28 H 5.019299 6.013804 4.443457 2.082947 1.096066 29 H 3.850176 4.933103 4.284492 2.744711 2.542045 30 H 3.381684 4.267409 4.943522 4.600925 4.876645 26 27 28 29 30 26 H 0.000000 27 H 1.781134 0.000000 28 H 1.782941 1.781324 0.000000 29 H 2.331895 3.622623 2.335159 0.000000 30 H 4.664704 5.964749 4.669002 2.450917 0.000000 Stoichiometry C14H12FO3(1-) Framework group C1[X(C14H12FO3)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235441 -0.769514 0.430959 2 6 0 -1.472486 0.670625 0.283061 3 6 0 -2.712612 1.168221 0.025653 4 6 0 -3.849051 0.336795 -0.162226 5 6 0 -3.623817 -1.063867 -0.102907 6 6 0 -2.400248 -1.604784 0.143635 7 1 0 -2.242334 -2.676501 0.164028 8 1 0 -4.467343 -1.728574 -0.277709 9 6 0 -5.149155 0.854721 -0.433703 10 8 0 -5.497198 2.038431 -0.527648 11 1 0 -5.921800 0.060021 -0.572567 12 1 0 -2.854523 2.240985 -0.055805 13 1 0 -0.628812 1.338064 0.403719 14 9 0 -0.800738 -1.044180 1.856727 15 8 0 -0.106860 -1.298580 -0.308995 16 6 0 1.140012 -0.752941 -0.257374 17 6 0 1.689477 -0.061850 0.821341 18 6 0 3.000717 0.416497 0.762607 19 6 0 3.783470 0.199741 -0.365631 20 6 0 3.241559 -0.499813 -1.443912 21 6 0 1.938513 -0.962569 -1.390213 22 1 0 1.508167 -1.496797 -2.228404 23 1 0 3.853650 -0.664426 -2.322929 24 8 0 5.088581 0.629746 -0.514659 25 6 0 5.664455 1.351796 0.553267 26 1 0 5.710113 0.752555 1.470052 27 1 0 6.677313 1.602666 0.239493 28 1 0 5.112860 2.275769 0.761541 29 1 0 3.391406 0.950866 1.618395 30 1 0 1.099390 0.087873 1.712726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1262605 0.1671500 0.1612685 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 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 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+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 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 21 0 S 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 **** 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 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 25 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 **** 26 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 30 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 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1225.0688818138 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.46D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.80D-07 NBFU= 556 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -866.512949286 A.U. after 18 cycles NFock= 18 Conv=0.44D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.49489 -19.07145 -19.02989 -18.94656 -10.16531 Alpha occ. eigenvalues -- -10.15090 -10.13639 -10.12537 -10.09286 -10.08141 Alpha occ. eigenvalues -- -10.07938 -10.07483 -10.06956 -10.04063 -10.03670 Alpha occ. eigenvalues -- -10.02598 -10.02206 -10.01356 -1.01590 -0.98300 Alpha occ. eigenvalues -- -0.93523 -0.86931 -0.75996 -0.71266 -0.66892 Alpha occ. eigenvalues -- -0.65804 -0.62627 -0.61474 -0.59758 -0.53606 Alpha occ. eigenvalues -- -0.51827 -0.49121 -0.47669 -0.45094 -0.43084 Alpha occ. eigenvalues -- -0.41975 -0.40458 -0.39433 -0.37383 -0.36169 Alpha occ. eigenvalues -- -0.35587 -0.34659 -0.33277 -0.32717 -0.31912 Alpha occ. eigenvalues -- -0.30150 -0.29910 -0.28791 -0.28480 -0.28109 Alpha occ. eigenvalues -- -0.26752 -0.26023 -0.24934 -0.24772 -0.24249 Alpha occ. eigenvalues -- -0.23326 -0.21651 -0.19779 -0.18713 -0.18444 Alpha occ. eigenvalues -- -0.16369 -0.12213 -0.11263 -0.10310 -0.05096 Alpha virt. eigenvalues -- 0.06822 0.07863 0.09255 0.09798 0.09907 Alpha virt. eigenvalues -- 0.11057 0.11165 0.11354 0.11613 0.13008 Alpha virt. eigenvalues -- 0.13451 0.13528 0.13812 0.14415 0.15260 Alpha virt. eigenvalues -- 0.15655 0.16014 0.16455 0.16827 0.17844 Alpha virt. eigenvalues -- 0.17980 0.18605 0.18959 0.19402 0.20452 Alpha virt. eigenvalues -- 0.20764 0.20964 0.21585 0.21674 0.22272 Alpha virt. eigenvalues -- 0.22753 0.22970 0.23166 0.23503 0.23968 Alpha virt. eigenvalues -- 0.24822 0.25573 0.25667 0.25940 0.26487 Alpha virt. eigenvalues -- 0.26607 0.26749 0.27141 0.27303 0.27698 Alpha virt. eigenvalues -- 0.28371 0.28437 0.29273 0.29413 0.29630 Alpha virt. eigenvalues -- 0.29862 0.30172 0.30542 0.30639 0.31554 Alpha virt. eigenvalues -- 0.31742 0.32190 0.32393 0.32635 0.33216 Alpha virt. eigenvalues -- 0.33449 0.34252 0.34448 0.34733 0.34895 Alpha virt. eigenvalues -- 0.35420 0.35662 0.35783 0.36348 0.36746 Alpha virt. eigenvalues -- 0.37382 0.37593 0.38291 0.38767 0.39153 Alpha virt. eigenvalues -- 0.39597 0.40397 0.40905 0.41603 0.41988 Alpha virt. eigenvalues -- 0.42494 0.42674 0.43317 0.43753 0.44391 Alpha virt. eigenvalues -- 0.45130 0.45481 0.45689 0.46391 0.47863 Alpha virt. eigenvalues -- 0.48444 0.49257 0.49527 0.49654 0.50375 Alpha virt. eigenvalues -- 0.51973 0.53085 0.54277 0.55045 0.55607 Alpha virt. eigenvalues -- 0.56410 0.57243 0.59349 0.59603 0.59696 Alpha virt. eigenvalues -- 0.60453 0.60947 0.61351 0.61796 0.62046 Alpha virt. eigenvalues -- 0.63353 0.63885 0.64033 0.64395 0.64929 Alpha virt. eigenvalues -- 0.65200 0.65957 0.66395 0.67163 0.67723 Alpha virt. eigenvalues -- 0.68278 0.68563 0.69323 0.69585 0.70924 Alpha virt. eigenvalues -- 0.71066 0.71693 0.72573 0.72863 0.73694 Alpha virt. eigenvalues -- 0.74741 0.74904 0.75446 0.75953 0.76632 Alpha virt. eigenvalues -- 0.77180 0.77972 0.78382 0.79137 0.79334 Alpha virt. eigenvalues -- 0.80057 0.80605 0.81399 0.81466 0.82512 Alpha virt. eigenvalues -- 0.82846 0.83071 0.83641 0.84801 0.85032 Alpha virt. eigenvalues -- 0.86112 0.86811 0.87712 0.88161 0.88436 Alpha virt. eigenvalues -- 0.89379 0.90011 0.90901 0.91451 0.92064 Alpha virt. eigenvalues -- 0.92530 0.92802 0.93095 0.93511 0.94938 Alpha virt. eigenvalues -- 0.95764 0.96158 0.96570 0.97297 0.97681 Alpha virt. eigenvalues -- 0.98034 0.98549 0.99580 1.00666 1.01087 Alpha virt. eigenvalues -- 1.02893 1.03711 1.04553 1.05163 1.06415 Alpha virt. eigenvalues -- 1.07732 1.08692 1.09853 1.11063 1.11769 Alpha virt. eigenvalues -- 1.12429 1.13859 1.14435 1.16636 1.17172 Alpha virt. eigenvalues -- 1.18596 1.19253 1.20116 1.21343 1.22418 Alpha virt. eigenvalues -- 1.24040 1.25666 1.26044 1.26507 1.27522 Alpha virt. eigenvalues -- 1.28245 1.28822 1.29028 1.30677 1.31509 Alpha virt. eigenvalues -- 1.33085 1.33109 1.34108 1.36329 1.37541 Alpha virt. eigenvalues -- 1.38382 1.39527 1.40824 1.41548 1.41922 Alpha virt. eigenvalues -- 1.43172 1.43761 1.44004 1.45176 1.46636 Alpha virt. eigenvalues -- 1.46979 1.47759 1.48207 1.48583 1.49455 Alpha virt. eigenvalues -- 1.50425 1.50962 1.51431 1.52900 1.54025 Alpha virt. eigenvalues -- 1.54260 1.56757 1.57704 1.59137 1.60926 Alpha virt. eigenvalues -- 1.62468 1.63816 1.65036 1.66520 1.66720 Alpha virt. eigenvalues -- 1.68472 1.69388 1.69566 1.70340 1.72210 Alpha virt. eigenvalues -- 1.73009 1.73498 1.74514 1.75172 1.76377 Alpha virt. eigenvalues -- 1.78671 1.80242 1.81093 1.82862 1.84530 Alpha virt. eigenvalues -- 1.85733 1.86470 1.87924 1.88459 1.90533 Alpha virt. eigenvalues -- 1.91281 1.91804 1.92769 1.93858 1.94641 Alpha virt. eigenvalues -- 1.96308 1.97657 2.01323 2.02195 2.03023 Alpha virt. eigenvalues -- 2.03987 2.05687 2.08992 2.11108 2.12875 Alpha virt. eigenvalues -- 2.16038 2.18344 2.19401 2.23383 2.24733 Alpha virt. eigenvalues -- 2.25066 2.26218 2.27615 2.31061 2.31227 Alpha virt. eigenvalues -- 2.32873 2.34364 2.37311 2.39031 2.39462 Alpha virt. eigenvalues -- 2.40856 2.45162 2.46179 2.46820 2.46924 Alpha virt. eigenvalues -- 2.48432 2.48671 2.52550 2.53462 2.56600 Alpha virt. eigenvalues -- 2.58730 2.59643 2.62189 2.65979 2.68815 Alpha virt. eigenvalues -- 2.70968 2.71569 2.72489 2.72806 2.75296 Alpha virt. eigenvalues -- 2.76031 2.77162 2.79253 2.82695 2.84438 Alpha virt. eigenvalues -- 2.84610 2.85203 2.86896 2.88321 2.89426 Alpha virt. eigenvalues -- 2.89907 2.91134 2.91860 2.92124 2.94873 Alpha virt. eigenvalues -- 2.95872 2.96798 2.98571 3.00733 3.01610 Alpha virt. eigenvalues -- 3.03505 3.06469 3.07217 3.08694 3.12195 Alpha virt. eigenvalues -- 3.13592 3.13762 3.16617 3.19454 3.21071 Alpha virt. eigenvalues -- 3.22324 3.22569 3.23414 3.23928 3.25342 Alpha virt. eigenvalues -- 3.27051 3.29526 3.30484 3.31754 3.32758 Alpha virt. eigenvalues -- 3.34434 3.36470 3.37416 3.38473 3.39928 Alpha virt. eigenvalues -- 3.41248 3.42009 3.43864 3.44742 3.44949 Alpha virt. eigenvalues -- 3.46142 3.47206 3.48148 3.48810 3.49677 Alpha virt. eigenvalues -- 3.51047 3.51818 3.53217 3.53862 3.55538 Alpha virt. eigenvalues -- 3.56430 3.57729 3.60230 3.60755 3.61525 Alpha virt. eigenvalues -- 3.62997 3.64229 3.65284 3.66374 3.66576 Alpha virt. eigenvalues -- 3.68341 3.69138 3.69717 3.71224 3.71665 Alpha virt. eigenvalues -- 3.72658 3.73079 3.74787 3.75889 3.76451 Alpha virt. eigenvalues -- 3.77456 3.78063 3.79556 3.82231 3.82851 Alpha virt. eigenvalues -- 3.83034 3.84646 3.84911 3.86526 3.87769 Alpha virt. eigenvalues -- 3.89079 3.90414 3.91568 3.94325 3.94699 Alpha virt. eigenvalues -- 3.96385 3.97211 3.98819 4.00303 4.02009 Alpha virt. eigenvalues -- 4.02856 4.02947 4.06296 4.06595 4.07686 Alpha virt. eigenvalues -- 4.09773 4.11412 4.11889 4.16696 4.18608 Alpha virt. eigenvalues -- 4.19180 4.23652 4.23875 4.24451 4.28306 Alpha virt. eigenvalues -- 4.29292 4.30401 4.32448 4.33272 4.51285 Alpha virt. eigenvalues -- 4.56167 4.65132 4.67249 4.70758 4.84030 Alpha virt. eigenvalues -- 4.86944 4.92071 4.92895 5.08341 5.12186 Alpha virt. eigenvalues -- 5.20879 5.31587 5.34050 5.37178 5.39909 Alpha virt. eigenvalues -- 5.55885 5.64112 5.96450 6.11157 6.17807 Alpha virt. eigenvalues -- 6.64874 6.71052 6.76660 6.96317 7.02712 Alpha virt. eigenvalues -- 7.06740 7.11934 7.15874 7.16564 7.18444 Alpha virt. eigenvalues -- 7.24174 7.27474 7.38884 7.40382 7.52583 Alpha virt. eigenvalues -- 7.60031 7.61567 7.69579 9.31048 9.34110 Alpha virt. eigenvalues -- 9.51684 9.57245 9.79723 23.81652 23.89948 Alpha virt. eigenvalues -- 24.01653 24.07632 24.12059 24.12831 24.14616 Alpha virt. eigenvalues -- 24.17546 24.22686 24.24562 24.25450 24.26614 Alpha virt. eigenvalues -- 24.28731 24.40714 50.13177 50.16298 50.22192 Alpha virt. eigenvalues -- 67.07963 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.49489 -19.07145 -19.02989 -18.94656 -10.16531 1 1 C 1S 0.00002 0.00000 0.00002 0.00000 0.56325 2 2S -0.00006 -0.00000 -0.00006 -0.00001 0.46316 3 2PX -0.00004 -0.00000 -0.00003 -0.00000 0.00119 4 2PY 0.00002 -0.00000 0.00001 -0.00003 -0.00053 5 2PZ -0.00019 -0.00001 0.00007 -0.00000 0.00050 6 3S -0.00072 0.00001 -0.00083 0.00017 0.02104 7 3PX 0.00016 0.00004 0.00075 0.00001 -0.00150 8 3PY -0.00003 -0.00001 -0.00033 0.00017 0.00069 9 3PZ 0.00090 0.00003 -0.00084 -0.00000 -0.00115 10 4S 0.00583 0.00050 0.01506 -0.00250 -0.02205 11 4PX 0.00678 -0.00113 0.00724 0.00198 0.00496 12 4PY 0.00265 0.00007 -0.00253 0.00153 -0.00007 13 4PZ 0.00437 -0.00027 -0.00251 0.00061 0.00074 14 5S -0.02849 0.00075 -0.00588 0.00559 -0.00799 15 5PX -0.01035 0.00755 -0.00575 0.00016 0.00664 16 5PY -0.01946 0.00382 -0.00360 -0.00354 -0.01130 17 5PZ -0.00175 0.00103 0.00091 -0.00003 0.00358 18 6D 0 0.00008 0.00000 -0.00004 -0.00000 -0.00055 19 6D+1 0.00010 -0.00001 -0.00007 0.00001 0.00005 20 6D-1 -0.00003 0.00000 0.00009 0.00001 0.00006 21 6D+2 0.00001 0.00001 0.00005 0.00002 0.00002 22 6D-2 0.00000 0.00000 -0.00007 0.00003 0.00000 23 7D 0 0.00134 -0.00006 0.00001 0.00014 0.00111 24 7D+1 0.00007 0.00007 -0.00096 -0.00006 -0.00072 25 7D-1 -0.00039 -0.00000 -0.00010 -0.00008 0.00023 26 7D+2 -0.00011 -0.00003 0.00082 -0.00007 -0.00075 27 7D-2 -0.00067 -0.00005 -0.00059 -0.00025 0.00025 28 2 C 1S 0.00001 -0.00000 0.00001 0.00000 0.00067 29 2S -0.00003 0.00000 -0.00002 -0.00001 0.00054 30 2PX -0.00000 0.00000 0.00000 -0.00002 0.00015 31 2PY -0.00002 -0.00000 -0.00002 0.00003 -0.00055 32 2PZ 0.00002 0.00000 -0.00002 -0.00001 0.00006 33 3S 0.00058 -0.00001 0.00062 0.00009 0.00051 34 3PX 0.00015 -0.00004 0.00006 0.00015 -0.00055 35 3PY -0.00009 0.00005 -0.00005 -0.00016 0.00155 36 3PZ 0.00002 -0.00001 0.00007 0.00005 -0.00018 37 4S -0.00359 0.00007 -0.00305 -0.00117 0.01233 38 4PX -0.00209 0.00015 -0.00229 0.00075 -0.00758 39 4PY 0.00311 0.00041 0.00213 0.00096 -0.00059 40 4PZ -0.00186 0.00008 0.00052 0.00001 -0.00143 41 5S -0.00283 -0.01017 0.01500 0.00346 -0.01759 42 5PX 0.01613 0.00022 -0.00255 -0.00117 0.00923 43 5PY -0.01796 0.00186 -0.00251 0.00163 -0.00647 44 5PZ 0.00514 0.00006 -0.00131 -0.00011 0.00065 45 6D 0 -0.00005 -0.00000 -0.00005 0.00000 -0.00001 46 6D+1 0.00002 0.00000 0.00003 0.00001 -0.00001 47 6D-1 -0.00007 0.00001 0.00003 -0.00000 -0.00000 48 6D+2 -0.00001 0.00000 0.00001 0.00003 -0.00005 49 6D-2 -0.00003 0.00001 -0.00003 -0.00001 -0.00003 50 7D 0 0.00018 0.00000 0.00054 0.00006 0.00021 51 7D+1 -0.00025 -0.00001 -0.00013 -0.00007 0.00065 52 7D-1 0.00054 -0.00004 -0.00035 0.00008 0.00045 53 7D+2 -0.00001 0.00001 -0.00035 -0.00004 0.00389 54 7D-2 0.00040 -0.00014 0.00025 0.00033 0.00131 55 3 C 1S 0.00000 0.00000 0.00000 -0.00001 -0.00003 56 2S -0.00001 -0.00000 -0.00001 0.00003 0.00005 57 2PX -0.00003 0.00000 -0.00002 0.00003 0.00014 58 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00017 59 2PZ -0.00000 0.00000 -0.00001 0.00001 0.00003 60 3S -0.00006 0.00003 0.00007 -0.00054 -0.00091 61 3PX 0.00023 -0.00001 0.00027 0.00016 -0.00116 62 3PY -0.00001 -0.00000 -0.00004 0.00033 0.00137 63 3PZ -0.00001 -0.00001 0.00010 -0.00000 -0.00029 64 4S 0.00174 -0.00056 0.00087 0.00808 -0.00857 65 4PX -0.00183 -0.00006 -0.00104 -0.00356 -0.00448 66 4PY -0.00174 -0.00003 -0.00168 -0.00139 0.00487 67 4PZ 0.00004 -0.00004 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0.01764 517 5PY 0.00819 518 5PZ 0.00186 519 6D 0 0.00453 520 6D+1 0.00336 521 6D-1 0.00575 522 6D+2 0.00323 523 6D-2 0.00330 524 7D 0 0.02458 525 7D+1 0.01263 526 7D-1 0.01689 527 7D+2 0.01547 528 7D-2 0.01032 529 26 H 1S 0.28137 530 2S 0.49425 531 3S 0.07780 532 4PX 0.00434 533 4PY 0.00693 534 4PZ 0.01170 535 27 H 1S 0.28343 536 2S 0.49578 537 3S 0.08125 538 4PX 0.01361 539 4PY 0.00489 540 4PZ 0.00410 541 28 H 1S 0.28125 542 2S 0.49315 543 3S 0.07688 544 4PX 0.00671 545 4PY 0.01220 546 4PZ 0.00409 547 29 H 1S 0.28169 548 2S 0.52903 549 3S 0.09182 550 4PX 0.00586 551 4PY 0.00954 552 4PZ 0.01284 553 30 H 1S 0.27817 554 2S 0.50048 555 3S 0.06786 556 4PX 0.00990 557 4PY 0.00581 558 4PZ 0.01391 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.913179 0.081768 -2.267449 -2.507147 0.983735 -4.184468 2 C 0.081768 9.970848 0.908014 -1.212323 -0.085956 -4.174356 3 C -2.267449 0.908014 8.628589 0.947516 -2.212687 -0.305793 4 C -2.507147 -1.212323 0.947516 10.554570 -0.935503 0.884965 5 C 0.983735 -0.085956 -2.212687 -0.935503 10.557393 -1.617770 6 C -4.184468 -4.174356 -0.305793 0.884965 -1.617770 14.363220 7 H -0.078839 -0.009461 -0.019284 -0.000011 0.008621 0.427185 8 H -0.015399 -0.008433 0.021098 -0.065006 0.323541 0.028396 9 C -0.632400 0.017748 0.347816 -1.879364 -0.760052 0.904816 10 O 0.007801 -0.010195 -0.107940 0.001358 -0.002990 0.003847 11 H 0.034097 -0.019853 -0.117826 -0.453998 0.257387 0.068089 12 H 0.005861 -0.062466 0.364931 -0.019496 0.071279 -0.025341 13 H 0.025349 0.346906 -0.054698 0.024575 -0.006303 0.022646 14 F 0.633812 -0.201431 -0.127143 -0.010972 0.000668 -0.229383 15 O 0.012965 0.119675 0.112516 0.031746 -0.019428 -0.197131 16 C -0.560327 -0.270489 -0.222322 0.058335 0.273070 0.576705 17 C -0.051507 0.543406 0.673255 -0.141021 -0.129623 -1.062156 18 C 0.491398 -0.744434 -0.122299 0.034071 -0.093263 0.632697 19 C -0.049848 -0.012225 -0.023573 0.003960 -0.004820 0.022941 20 C 0.026310 0.160987 0.054096 -0.002821 0.002709 -0.124162 21 C -0.747173 0.691352 -0.397018 0.034681 0.066183 -0.014066 22 H 0.000701 -0.003868 -0.001056 -0.000454 0.001723 -0.000301 23 H 0.001556 -0.000831 -0.000205 0.000014 -0.000019 0.000223 24 O -0.001310 -0.000269 -0.000108 -0.000009 0.000021 0.000307 25 C 0.001939 -0.003451 -0.001321 0.000107 0.000011 0.002080 26 H -0.000141 0.000023 -0.000008 -0.000001 0.000001 -0.000003 27 H 0.000018 -0.000009 -0.000001 -0.000000 0.000000 0.000001 28 H 0.000084 0.000041 0.000012 0.000004 -0.000003 -0.000006 29 H -0.003755 0.003008 0.000797 -0.000031 0.000026 -0.001439 30 H 0.062175 -0.054089 -0.026601 0.001088 0.003713 0.031734 7 8 9 10 11 12 1 C -0.078839 -0.015399 -0.632400 0.007801 0.034097 0.005861 2 C -0.009461 -0.008433 0.017748 -0.010195 -0.019853 -0.062466 3 C -0.019284 0.021098 0.347816 -0.107940 -0.117826 0.364931 4 C -0.000011 -0.065006 -1.879364 0.001358 -0.453998 -0.019496 5 C 0.008621 0.323541 -0.760052 -0.002990 0.257387 0.071279 6 C 0.427185 0.028396 0.904816 0.003847 0.068089 -0.025341 7 H 0.627876 -0.010360 0.005711 -0.000020 0.000038 0.000095 8 H -0.010360 0.643546 0.024938 0.000211 0.008695 -0.000583 9 C 0.005711 0.024938 6.963718 0.393735 0.550485 -0.007015 10 O -0.000020 0.000211 0.393735 8.346451 -0.097129 0.002736 11 H 0.000038 0.008695 0.550485 -0.097129 0.749596 -0.000083 12 H 0.000095 -0.000583 -0.007015 0.002736 -0.000083 0.596587 13 H -0.000448 0.000100 -0.004443 0.000085 0.000048 -0.009323 14 F 0.000257 -0.000553 -0.008083 -0.000052 -0.000028 -0.000495 15 O 0.003136 -0.000446 0.002703 -0.000064 -0.000056 -0.000414 16 C 0.003177 0.000111 0.006383 0.000495 0.000220 -0.004249 17 C -0.004577 0.000083 -0.025714 -0.000193 -0.000100 0.005700 18 C -0.000944 0.000105 0.019450 -0.000019 -0.000017 -0.000400 19 C -0.000163 0.000008 0.002169 0.000008 0.000002 0.000114 20 C 0.000315 -0.000016 -0.003534 -0.000022 -0.000002 -0.000130 21 C -0.000483 0.000179 0.013653 0.000185 0.000062 -0.000212 22 H 0.000038 -0.000000 -0.000102 -0.000000 0.000000 0.000000 23 H -0.000000 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-0.008083 0.002703 0.006383 -0.025714 0.019450 10 O 0.000085 -0.000052 -0.000064 0.000495 -0.000193 -0.000019 11 H 0.000048 -0.000028 -0.000056 0.000220 -0.000100 -0.000017 12 H -0.009323 -0.000495 -0.000414 -0.004249 0.005700 -0.000400 13 H 0.618113 0.000769 -0.002170 0.005534 -0.012941 -0.004302 14 F 0.000769 9.299160 -0.072508 -0.039782 -0.148293 0.097372 15 O -0.002170 -0.072508 8.498213 0.205682 0.168525 -0.032957 16 C 0.005534 -0.039782 0.205682 12.241314 -0.451349 -2.343520 17 C -0.012941 -0.148293 0.168525 -0.451349 10.788778 -0.308372 18 C -0.004302 0.097372 -0.032957 -2.343520 -0.308372 9.172782 19 C -0.006057 0.016767 -0.002797 -2.780580 -1.180851 1.147242 20 C 0.004149 -0.010449 -0.011843 1.165714 -0.293416 -2.260667 21 C -0.014968 0.080061 -0.397445 -1.885790 -2.664817 -0.006474 22 H 0.000046 0.000165 -0.000232 -0.031747 0.016597 0.002394 23 H -0.000006 -0.000007 -0.000886 -0.007374 -0.002644 0.032727 24 O 0.000005 0.000001 0.000500 -0.042953 -0.013678 0.171982 25 C -0.000012 0.000120 -0.000271 -0.023163 -0.079626 -0.159952 26 H -0.000001 0.000000 0.000002 -0.000800 0.005635 0.032188 27 H 0.000000 -0.000000 -0.000000 -0.000109 -0.003827 -0.022101 28 H 0.000002 -0.000001 0.000003 0.002342 0.011182 0.039305 29 H 0.000036 0.000040 -0.000212 0.030354 0.056748 0.419008 30 H -0.000855 -0.003811 -0.014870 0.017095 0.289715 -0.016625 19 20 21 22 23 24 1 C -0.049848 0.026310 -0.747173 0.000701 0.001556 -0.001310 2 C -0.012225 0.160987 0.691352 -0.003868 -0.000831 -0.000269 3 C -0.023573 0.054096 -0.397018 -0.001056 -0.000205 -0.000108 4 C 0.003960 -0.002821 0.034681 -0.000454 0.000014 -0.000009 5 C -0.004820 0.002709 0.066183 0.001723 -0.000019 0.000021 6 C 0.022941 -0.124162 -0.014066 -0.000301 0.000223 0.000307 7 H -0.000163 0.000315 -0.000483 0.000038 -0.000000 -0.000000 8 H 0.000008 -0.000016 0.000179 -0.000000 -0.000000 0.000000 9 C 0.002169 -0.003534 0.013653 -0.000102 0.000002 -0.000001 10 O 0.000008 -0.000022 0.000185 -0.000000 -0.000000 0.000000 11 H 0.000002 -0.000002 0.000062 0.000000 0.000000 0.000000 12 H 0.000114 -0.000130 -0.000212 0.000000 0.000000 0.000000 13 H -0.006057 0.004149 -0.014968 0.000046 -0.000006 0.000005 14 F 0.016767 -0.010449 0.080061 0.000165 -0.000007 0.000001 15 O -0.002797 -0.011843 -0.397445 -0.000232 -0.000886 0.000500 16 C -2.780580 1.165714 -1.885790 -0.031747 -0.007374 -0.042953 17 C -1.180851 -0.293416 -2.664817 0.016597 -0.002644 -0.013678 18 C 1.147242 -2.260667 -0.006474 0.002394 0.032727 0.171982 19 C 8.230633 -1.045209 1.131516 0.014744 -0.010524 0.449185 20 C -1.045209 9.714640 -0.852061 -0.095188 0.392536 -0.671276 21 C 1.131516 -0.852061 10.463712 0.439234 -0.071440 0.026001 22 H 0.014744 -0.095188 0.439234 0.587036 -0.007349 -0.000778 23 H -0.010524 0.392536 -0.071440 -0.007349 0.600529 0.003575 24 O 0.449185 -0.671276 0.026001 -0.000778 0.003575 8.477127 25 C -0.064317 0.080170 0.066670 0.000052 0.000187 0.216706 26 H -0.043641 -0.003721 -0.000306 -0.000001 0.000114 -0.036703 27 H 0.035984 0.015063 -0.000153 -0.000001 -0.000095 -0.060274 28 H -0.057465 -0.004757 -0.001844 -0.000002 0.000112 -0.034449 29 H -0.155162 0.007282 -0.017151 0.000123 -0.000496 -0.010027 30 H 0.002579 -0.024701 0.079466 -0.000457 0.000111 -0.000433 25 26 27 28 29 30 1 C 0.001939 -0.000141 0.000018 0.000084 -0.003755 0.062175 2 C -0.003451 0.000023 -0.000009 0.000041 0.003008 -0.054089 3 C -0.001321 -0.000008 -0.000001 0.000012 0.000797 -0.026601 4 C 0.000107 -0.000001 -0.000000 0.000004 -0.000031 0.001088 5 C 0.000011 0.000001 0.000000 -0.000003 0.000026 0.003713 6 C 0.002080 -0.000003 0.000001 -0.000006 -0.001439 0.031734 7 H -0.000001 -0.000000 0.000000 0.000000 0.000000 0.000037 8 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 9 C 0.000019 -0.000000 0.000000 0.000000 -0.000006 0.000149 10 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000018 13 H -0.000012 -0.000001 0.000000 0.000002 0.000036 -0.000855 14 F 0.000120 0.000000 -0.000000 -0.000001 0.000040 -0.003811 15 O -0.000271 0.000002 -0.000000 0.000003 -0.000212 -0.014870 16 C -0.023163 -0.000800 -0.000109 0.002342 0.030354 0.017095 17 C -0.079626 0.005635 -0.003827 0.011182 0.056748 0.289715 18 C -0.159952 0.032188 -0.022101 0.039305 0.419008 -0.016625 19 C -0.064317 -0.043641 0.035984 -0.057465 -0.155162 0.002579 20 C 0.080170 -0.003721 0.015063 -0.004757 0.007282 -0.024701 21 C 0.066670 -0.000306 -0.000153 -0.001844 -0.017151 0.079466 22 H 0.000052 -0.000001 -0.000001 -0.000002 0.000123 -0.000457 23 H 0.000187 0.000114 -0.000095 0.000112 -0.000496 0.000111 24 O 0.216706 -0.036703 -0.060274 -0.034449 -0.010027 -0.000433 25 C 4.871280 0.419173 0.397884 0.419098 -0.003174 0.001667 26 H 0.419173 0.594510 -0.031814 -0.056242 -0.001911 0.000023 27 H 0.397884 -0.031814 0.583124 -0.030930 0.000302 -0.000002 28 H 0.419098 -0.056242 -0.030930 0.589387 -0.001678 0.000079 29 H -0.003174 -0.001911 0.000302 -0.001678 0.614814 -0.006710 30 H 0.001667 0.000023 -0.000002 0.000079 -0.006710 0.535671 Mulliken charges: 1 1 C -0.182985 2 C 0.030359 3 C -0.051311 4 C 0.651166 5 C -0.681666 6 C -0.033479 7 H 0.048105 8 H 0.049786 9 C 0.067218 10 O -0.538288 11 H 0.020370 12 H 0.082921 13 H 0.068166 14 F -0.276204 15 O -0.401939 16 C 0.078024 17 C 0.015080 18 C -0.176377 19 C 0.379381 20 C -0.219996 21 C -0.021556 22 H 0.078679 23 H 0.070191 24 O -0.473143 25 C -0.141876 26 H 0.123624 27 H 0.116939 28 H 0.125726 29 H 0.069214 30 H 0.123870 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182985 2 C 0.098525 3 C 0.031610 4 C 0.651166 5 C -0.631880 6 C 0.014626 9 C 0.087587 10 O -0.538288 14 F -0.276204 15 O -0.401939 16 C 0.078024 17 C 0.138950 18 C -0.107163 19 C 0.379381 20 C -0.149805 21 C 0.057123 24 O -0.473143 25 C 0.224413 Electronic spatial extent (au): = 6642.0918 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.1420 Y= -1.2712 Z= 0.1750 Tot= 12.2096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.7908 YY= -121.1501 ZZ= -114.9317 XY= 26.6208 XZ= 2.7865 YZ= 7.8368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1666 YY= 17.4741 ZZ= 23.6925 XY= 26.6208 XZ= 2.7865 YZ= 7.8368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 350.7639 YYY= -16.6386 ZZZ= -4.0008 XYY= 66.5101 XXY= -119.0403 XXZ= 63.5375 XZZ= 26.2864 YZZ= 2.6020 YYZ= 6.8919 XYZ= -6.3376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9645.3984 YYYY= -907.8283 ZZZZ= -558.4481 XXXY= 942.8163 XXXZ= -11.7982 YYYX= 142.9455 YYYZ= 1.7563 ZZZX= -9.1817 ZZZY= 13.0518 XXYY= -1737.4458 XXZZ= -1420.3849 YYZZ= -251.1389 XXYZ= 120.7640 YYXZ= -26.3706 ZZXY= -9.2853 N-N= 1.225068881814D+03 E-N=-4.494421054689D+03 KE= 8.631931787285D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.494894 37.179825 2 O -19.071452 29.127327 3 O -19.029895 29.125387 4 O -18.946562 29.128700 5 O -10.165309 15.966859 6 O -10.150900 15.957860 7 O -10.136392 15.955324 8 O -10.125368 15.955553 9 O -10.092855 15.955959 10 O -10.081412 15.951326 11 O -10.079377 15.951079 12 O -10.074826 15.951898 13 O -10.069562 15.951331 14 O -10.040626 15.952268 15 O -10.036698 15.951972 16 O -10.025983 15.952031 17 O -10.022060 15.951682 18 O -10.013558 15.951045 19 O -1.015904 3.486947 20 O -0.983001 2.546746 21 O -0.935234 2.785067 22 O -0.869308 2.665582 23 O -0.759957 1.592289 24 O -0.712660 1.591204 25 O -0.668920 1.690587 26 O -0.658038 1.650589 27 O -0.626274 1.746585 28 O -0.614744 1.603952 29 O -0.597580 1.796456 30 O -0.536055 1.661703 31 O -0.518270 1.641789 32 O -0.491215 1.682891 33 O -0.476687 1.427486 34 O -0.450945 1.455929 35 O -0.430839 1.711503 36 O -0.419751 1.492541 37 O -0.404583 1.620428 38 O -0.394332 1.242440 39 O -0.373829 1.797168 40 O -0.361687 1.513071 41 O -0.355874 1.397937 42 O -0.346590 1.551474 43 O -0.332774 1.414302 44 O -0.327174 1.518066 45 O -0.319118 1.677796 46 O -0.301500 1.479039 47 O -0.299102 1.474430 48 O -0.287907 1.380711 49 O -0.284797 1.713991 50 O -0.281094 1.754560 51 O -0.267523 2.025965 52 O -0.260231 2.264105 53 O -0.249341 1.919984 54 O -0.247724 1.690919 55 O -0.242491 1.831954 56 O -0.233255 2.348620 57 O -0.216512 2.121674 58 O -0.197788 2.370850 59 O -0.187130 1.809481 60 O -0.184437 1.665984 61 O -0.163691 1.132390 62 O -0.122134 1.208287 63 O -0.112634 1.761199 64 O -0.103096 2.168973 65 O -0.050963 1.593517 66 V 0.068224 0.311152 67 V 0.078630 1.230751 68 V 0.092550 0.287885 69 V 0.097980 0.741259 70 V 0.099074 0.865325 71 V 0.110570 0.967474 72 V 0.111648 0.382388 73 V 0.113537 0.845783 74 V 0.116133 0.308630 75 V 0.130082 0.293917 76 V 0.134512 0.617059 77 V 0.135278 0.951361 78 V 0.138124 0.356310 79 V 0.144149 0.278063 80 V 0.152596 0.316873 81 V 0.156553 0.281650 82 V 0.160143 0.361125 83 V 0.164551 0.322483 84 V 0.168266 0.310199 85 V 0.178441 0.371938 86 V 0.179798 0.290469 87 V 0.186050 0.342135 88 V 0.189591 0.371449 89 V 0.194020 0.327717 90 V 0.204518 0.369158 91 V 0.207639 0.338582 92 V 0.209637 0.521354 93 V 0.215846 0.800457 94 V 0.216738 0.407998 95 V 0.222715 0.478455 96 V 0.227534 1.077400 97 V 0.229702 0.511539 98 V 0.231657 0.621759 99 V 0.235034 0.755457 100 V 0.239675 1.191148 101 V 0.248225 0.639314 102 V 0.255733 0.889655 103 V 0.256665 0.696668 104 V 0.259396 1.036595 105 V 0.264869 0.479131 106 V 0.266075 0.582399 107 V 0.267493 0.832035 108 V 0.271412 0.675187 109 V 0.273029 0.683279 110 V 0.276982 0.769924 111 V 0.283710 0.644718 112 V 0.284367 0.679297 113 V 0.292734 0.676930 114 V 0.294131 1.078494 115 V 0.296296 0.697446 116 V 0.298619 0.803070 117 V 0.301715 0.957087 118 V 0.305424 0.646219 119 V 0.306389 0.728292 120 V 0.315537 0.909465 121 V 0.317419 0.645962 122 V 0.321903 0.677933 123 V 0.323926 0.871277 124 V 0.326349 0.759971 125 V 0.332159 0.821823 126 V 0.334494 0.641887 127 V 0.342520 0.863081 128 V 0.344478 0.902290 129 V 0.347332 1.028564 130 V 0.348947 0.956091 131 V 0.354196 1.077766 132 V 0.356617 0.742838 133 V 0.357825 0.757539 134 V 0.363476 0.696120 135 V 0.367460 1.319231 136 V 0.373824 0.858973 137 V 0.375929 0.901569 138 V 0.382905 0.958770 139 V 0.387667 0.930436 140 V 0.391533 0.974002 141 V 0.395973 0.830517 142 V 0.403966 0.993708 143 V 0.409048 1.388289 144 V 0.416029 0.952073 145 V 0.419878 0.946460 146 V 0.424942 1.024264 147 V 0.426738 0.947327 148 V 0.433170 1.058750 149 V 0.437529 1.224295 150 V 0.443907 1.412490 151 V 0.451305 0.981619 152 V 0.454811 1.124809 153 V 0.456890 1.160062 154 V 0.463910 1.068534 155 V 0.478633 1.095681 156 V 0.484437 1.401377 157 V 0.492574 1.429882 158 V 0.495271 1.088965 159 V 0.496541 1.297528 160 V 0.503748 1.116229 161 V 0.519729 1.619675 162 V 0.530851 1.166929 163 V 0.542766 1.216442 164 V 0.550448 1.228574 165 V 0.556068 1.139724 166 V 0.564105 1.393448 167 V 0.572426 1.440129 168 V 0.593486 1.465700 169 V 0.596035 1.582990 170 V 0.596962 1.483175 171 V 0.604530 1.542760 172 V 0.609466 1.632874 173 V 0.613512 1.486758 174 V 0.617960 1.432566 175 V 0.620457 1.498689 176 V 0.633534 1.621048 177 V 0.638848 1.591587 178 V 0.640326 1.475550 179 V 0.643954 1.421356 180 V 0.649286 1.604695 181 V 0.652001 1.394565 182 V 0.659569 1.448342 183 V 0.663948 1.521946 184 V 0.671630 1.498768 185 V 0.677231 1.564006 186 V 0.682784 1.652471 187 V 0.685634 1.497323 188 V 0.693229 1.550673 189 V 0.695854 1.660731 190 V 0.709244 1.545159 191 V 0.710662 1.592420 192 V 0.716932 1.831995 193 V 0.725729 1.506076 194 V 0.728626 1.452593 195 V 0.736944 1.618775 196 V 0.747412 1.569191 197 V 0.749043 1.711270 198 V 0.754461 1.754928 199 V 0.759527 1.693869 200 V 0.766318 1.593081 201 V 0.771797 1.594057 202 V 0.779716 1.671348 203 V 0.783820 1.673312 204 V 0.791366 1.768371 205 V 0.793336 1.745085 206 V 0.800566 1.799134 207 V 0.806048 1.875005 208 V 0.813985 1.633216 209 V 0.814657 1.772939 210 V 0.825117 1.610614 211 V 0.828461 1.596217 212 V 0.830707 1.897435 213 V 0.836406 1.945090 214 V 0.848006 1.890572 215 V 0.850319 2.163053 216 V 0.861115 1.776441 217 V 0.868112 1.569076 218 V 0.877120 1.996117 219 V 0.881607 1.748013 220 V 0.884361 1.699002 221 V 0.893786 1.778121 222 V 0.900106 1.809734 223 V 0.909013 1.598605 224 V 0.914510 1.951027 225 V 0.920642 1.928791 226 V 0.925300 1.835193 227 V 0.928024 1.979088 228 V 0.930950 1.748306 229 V 0.935113 1.732019 230 V 0.949382 1.852153 231 V 0.957643 1.903151 232 V 0.961584 1.614677 233 V 0.965696 1.798980 234 V 0.972973 1.738021 235 V 0.976810 1.825430 236 V 0.980341 1.734902 237 V 0.985494 1.706096 238 V 0.995797 1.745843 239 V 1.006660 1.832862 240 V 1.010872 1.754383 241 V 1.028930 1.799747 242 V 1.037106 1.870102 243 V 1.045529 1.851238 244 V 1.051633 1.717979 245 V 1.064149 1.853694 246 V 1.077317 1.789862 247 V 1.086925 1.695947 248 V 1.098528 1.756772 249 V 1.110628 1.687790 250 V 1.117689 1.926628 251 V 1.124293 1.791178 252 V 1.138591 1.793152 253 V 1.144350 1.866093 254 V 1.166364 1.764397 255 V 1.171720 1.941005 256 V 1.185960 1.856464 257 V 1.192529 1.897589 258 V 1.201163 1.889927 259 V 1.213431 1.860508 260 V 1.224180 1.974656 261 V 1.240397 2.330326 262 V 1.256657 2.023534 263 V 1.260439 2.087514 264 V 1.265065 2.031569 265 V 1.275224 1.979448 266 V 1.282453 2.173296 267 V 1.288223 2.106583 268 V 1.290281 2.167784 269 V 1.306767 2.074112 270 V 1.315086 2.228320 271 V 1.330850 2.320039 272 V 1.331088 2.381506 273 V 1.341084 2.322563 274 V 1.363294 2.055159 275 V 1.375410 2.281155 276 V 1.383823 2.177648 277 V 1.395270 2.171718 278 V 1.408243 2.200641 279 V 1.415483 2.363242 280 V 1.419223 2.346475 281 V 1.431724 2.522873 282 V 1.437610 2.441915 283 V 1.440044 2.282941 284 V 1.451757 2.561293 285 V 1.466363 2.481864 286 V 1.469785 2.320778 287 V 1.477588 2.456659 288 V 1.482067 2.346430 289 V 1.485833 2.545683 290 V 1.494550 2.399356 291 V 1.504248 2.411370 292 V 1.509620 2.481880 293 V 1.514305 2.254584 294 V 1.529002 2.568353 295 V 1.540252 2.398914 296 V 1.542603 2.517132 297 V 1.567566 2.641194 298 V 1.577035 2.804365 299 V 1.591372 2.598875 300 V 1.609256 2.549592 301 V 1.624677 2.759650 302 V 1.638157 2.860743 303 V 1.650363 2.774585 304 V 1.665202 2.963999 305 V 1.667204 2.795668 306 V 1.684724 2.777043 307 V 1.693881 2.810866 308 V 1.695656 2.760605 309 V 1.703402 2.697817 310 V 1.722097 3.123145 311 V 1.730091 2.852247 312 V 1.734981 2.805332 313 V 1.745137 2.532217 314 V 1.751719 2.787076 315 V 1.763766 2.846419 316 V 1.786708 3.165361 317 V 1.802422 2.873501 318 V 1.810934 2.902589 319 V 1.828620 2.830694 320 V 1.845305 2.998765 321 V 1.857334 3.186873 322 V 1.864698 3.125740 323 V 1.879235 3.079996 324 V 1.884586 2.823040 325 V 1.905332 2.871788 326 V 1.912814 3.013033 327 V 1.918045 3.047909 328 V 1.927686 2.756524 329 V 1.938582 2.924233 330 V 1.946408 2.942043 331 V 1.963085 3.181513 332 V 1.976565 2.938056 333 V 2.013228 3.237210 334 V 2.021950 3.254923 335 V 2.030233 2.985204 336 V 2.039872 3.277918 337 V 2.056872 2.777459 338 V 2.089917 3.136990 339 V 2.111076 2.757431 340 V 2.128746 2.795863 341 V 2.160378 3.137663 342 V 2.183437 3.175650 343 V 2.194010 3.156385 344 V 2.233831 3.119763 345 V 2.247332 3.782802 346 V 2.250661 3.369854 347 V 2.262176 3.780542 348 V 2.276148 3.350066 349 V 2.310612 3.772264 350 V 2.312266 4.055522 351 V 2.328728 3.910690 352 V 2.343642 3.655738 353 V 2.373112 3.459884 354 V 2.390312 4.162638 355 V 2.394620 3.899067 356 V 2.408557 4.085424 357 V 2.451623 4.031099 358 V 2.461791 4.165175 359 V 2.468201 4.368523 360 V 2.469240 3.395660 361 V 2.484316 4.236159 362 V 2.486711 4.199356 363 V 2.525496 3.999106 364 V 2.534622 4.104659 365 V 2.565998 4.074895 366 V 2.587305 4.020674 367 V 2.596427 3.923760 368 V 2.621891 4.122168 369 V 2.659792 4.195073 370 V 2.688150 3.858031 371 V 2.709682 4.258081 372 V 2.715687 4.372893 373 V 2.724885 3.972260 374 V 2.728061 4.055519 375 V 2.752957 3.957318 376 V 2.760305 4.216760 377 V 2.771616 5.761883 378 V 2.792530 4.051849 379 V 2.826946 5.787483 380 V 2.844378 4.303983 381 V 2.846098 4.217653 382 V 2.852027 4.434376 383 V 2.868964 4.272002 384 V 2.883213 4.209470 385 V 2.894262 4.630847 386 V 2.899066 5.032794 387 V 2.911337 4.689672 388 V 2.918600 4.538217 389 V 2.921239 4.820432 390 V 2.948732 4.994193 391 V 2.958723 5.578706 392 V 2.967975 5.259881 393 V 2.985713 6.018033 394 V 3.007329 5.007258 395 V 3.016100 5.413760 396 V 3.035046 6.089602 397 V 3.064689 5.851333 398 V 3.072167 4.884596 399 V 3.086945 6.277869 400 V 3.121949 5.865290 401 V 3.135915 5.257660 402 V 3.137620 5.226562 403 V 3.166175 5.562033 404 V 3.194543 5.183229 405 V 3.210715 6.010181 406 V 3.223242 5.639971 407 V 3.225693 5.842319 408 V 3.234138 5.678783 409 V 3.239277 5.618096 410 V 3.253422 5.361250 411 V 3.270514 5.089482 412 V 3.295260 5.244135 413 V 3.304843 5.176280 414 V 3.317537 5.199109 415 V 3.327576 5.463694 416 V 3.344342 5.353670 417 V 3.364697 5.451985 418 V 3.374162 5.266125 419 V 3.384730 5.522312 420 V 3.399279 5.411872 421 V 3.412476 5.351618 422 V 3.420095 5.252301 423 V 3.438639 5.170966 424 V 3.447419 5.528805 425 V 3.449490 5.335418 426 V 3.461423 5.196369 427 V 3.472056 5.425315 428 V 3.481480 5.626889 429 V 3.488098 5.312198 430 V 3.496772 6.065325 431 V 3.510471 5.404018 432 V 3.518179 5.544955 433 V 3.532171 5.896406 434 V 3.538620 5.610834 435 V 3.555382 5.769702 436 V 3.564298 5.503738 437 V 3.577287 6.422477 438 V 3.602303 6.174064 439 V 3.607547 5.443194 440 V 3.615254 5.836588 441 V 3.629968 5.837306 442 V 3.642287 5.982124 443 V 3.652841 5.613964 444 V 3.663738 5.622789 445 V 3.665758 6.111961 446 V 3.683405 5.680611 447 V 3.691379 6.092860 448 V 3.697169 5.498388 449 V 3.712236 6.516238 450 V 3.716645 5.752070 451 V 3.726581 5.651827 452 V 3.730791 6.078643 453 V 3.747869 6.164686 454 V 3.758894 5.777893 455 V 3.764510 5.509319 456 V 3.774559 5.526715 457 V 3.780632 5.491040 458 V 3.795560 6.126264 459 V 3.822314 6.070837 460 V 3.828515 5.817191 461 V 3.830337 6.093050 462 V 3.846462 5.778117 463 V 3.849112 5.950422 464 V 3.865263 5.683468 465 V 3.877687 5.935367 466 V 3.890792 6.177052 467 V 3.904142 6.077601 468 V 3.915676 6.151029 469 V 3.943254 6.161885 470 V 3.946994 6.227875 471 V 3.963854 5.846537 472 V 3.972106 6.060138 473 V 3.988192 6.363138 474 V 4.003035 6.001495 475 V 4.020094 6.273712 476 V 4.028562 6.010216 477 V 4.029466 6.448036 478 V 4.062963 6.198415 479 V 4.065955 6.424910 480 V 4.076863 6.147850 481 V 4.097727 6.310469 482 V 4.114124 6.389496 483 V 4.118893 6.327936 484 V 4.166962 6.000994 485 V 4.186075 6.310247 486 V 4.191795 6.226564 487 V 4.236521 6.187177 488 V 4.238749 6.199658 489 V 4.244506 6.364397 490 V 4.283058 6.213845 491 V 4.292925 6.229359 492 V 4.304011 6.190144 493 V 4.324479 6.384391 494 V 4.332720 6.364940 495 V 4.512847 6.814878 496 V 4.561671 7.295809 497 V 4.651320 6.864455 498 V 4.672493 6.879669 499 V 4.707580 7.293413 500 V 4.840299 7.249132 501 V 4.869445 7.627118 502 V 4.920707 7.795580 503 V 4.928946 7.796968 504 V 5.083414 8.340728 505 V 5.121861 11.805992 506 V 5.208787 11.798214 507 V 5.315869 10.567352 508 V 5.340496 9.017666 509 V 5.371778 9.589315 510 V 5.399089 11.212326 511 V 5.558854 11.794822 512 V 5.641121 11.560923 513 V 5.964504 12.095984 514 V 6.111569 12.284664 515 V 6.178066 12.174004 516 V 6.648739 15.172230 517 V 6.710524 15.150490 518 V 6.766596 15.190796 519 V 6.963173 10.192195 520 V 7.027119 10.260412 521 V 7.067401 10.403924 522 V 7.119344 10.467250 523 V 7.158740 10.548437 524 V 7.165641 10.514784 525 V 7.184436 10.427191 526 V 7.241738 10.556538 527 V 7.274739 10.649576 528 V 7.388844 10.631897 529 V 7.403820 10.649795 530 V 7.525830 10.899154 531 V 7.600311 11.001767 532 V 7.615669 10.997948 533 V 7.695793 11.050292 534 V 9.310477 13.792387 535 V 9.341096 13.816519 536 V 9.516839 14.002065 537 V 9.572445 14.042085 538 V 9.797234 14.302437 539 V 23.816518 60.290995 540 V 23.899484 60.303968 541 V 24.016534 60.295987 542 V 24.076317 60.379911 543 V 24.120592 60.367497 544 V 24.128308 60.369563 545 V 24.146159 60.384891 546 V 24.175455 60.345881 547 V 24.226859 60.412855 548 V 24.245625 60.414733 549 V 24.254502 60.461853 550 V 24.266145 60.442275 551 V 24.287309 60.479784 552 V 24.407139 60.490165 553 V 50.131771 123.681392 554 V 50.162977 123.692330 555 V 50.221924 123.671300 556 V 67.079630 163.833730 Total kinetic energy from orbitals= 8.631931787285D+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: C14H12O3F(-1) Meisenheimer Complex Storage needed: 937380 in NPA, 1248057 in NBO ( 104852800 available) GSVD: LWork= 142010 too small for GESVD, short by 194097 words or 194097 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99865 -10.04665 2 C 1 S Val( 2S) 0.86658 -0.06611 3 C 1 S Ryd( 4S) 0.00165 1.33608 4 C 1 S Ryd( 3S) 0.00019 1.25160 5 C 1 S Ryd( 5S) 0.00001 22.78530 6 C 1 px Val( 2p) 0.81995 0.05208 7 C 1 px Ryd( 3p) 0.00727 1.25364 8 C 1 px Ryd( 4p) 0.00029 1.28663 9 C 1 px Ryd( 5p) 0.00010 3.03005 10 C 1 py Val( 2p) 1.03186 0.03811 11 C 1 py Ryd( 3p) 0.00747 1.18465 12 C 1 py Ryd( 4p) 0.00053 1.19083 13 C 1 py Ryd( 5p) 0.00010 2.91171 14 C 1 pz Val( 2p) 0.67862 0.03971 15 C 1 pz Ryd( 3p) 0.00700 0.98311 16 C 1 pz Ryd( 4p) 0.00074 1.13470 17 C 1 pz Ryd( 5p) 0.00008 2.73472 18 C 1 dxy Ryd( 3d) 0.00110 2.26590 19 C 1 dxy Ryd( 4d) 0.00043 3.50401 20 C 1 dxz Ryd( 3d) 0.00254 2.11955 21 C 1 dxz Ryd( 4d) 0.00022 3.34875 22 C 1 dyz Ryd( 3d) 0.00120 1.99508 23 C 1 dyz Ryd( 4d) 0.00030 3.21804 24 C 1 dx2y2 Ryd( 3d) 0.00124 2.26048 25 C 1 dx2y2 Ryd( 4d) 0.00044 3.46877 26 C 1 dz2 Ryd( 3d) 0.00268 2.22917 27 C 1 dz2 Ryd( 4d) 0.00037 3.42776 28 C 2 S Cor( 1S) 1.99898 -9.88043 29 C 2 S Val( 2S) 0.94082 -0.02805 30 C 2 S Ryd( 3S) 0.00167 1.29907 31 C 2 S Ryd( 4S) 0.00011 2.23130 32 C 2 S Ryd( 5S) 0.00002 20.75224 33 C 2 px Val( 2p) 1.14468 0.07803 34 C 2 px Ryd( 4p) 0.00326 1.24192 35 C 2 px Ryd( 3p) 0.00027 0.82676 36 C 2 px Ryd( 5p) 0.00013 3.63010 37 C 2 py Val( 2p) 1.07910 0.07729 38 C 2 py Ryd( 4p) 0.00495 1.03173 39 C 2 py Ryd( 3p) 0.00025 0.82175 40 C 2 py Ryd( 5p) 0.00012 3.45185 41 C 2 pz Val( 2p) 1.14269 0.02783 42 C 2 pz Ryd( 4p) 0.00375 0.71087 43 C 2 pz Ryd( 3p) 0.00038 0.63008 44 C 2 pz Ryd( 5p) 0.00004 3.00942 45 C 2 dxy Ryd( 3d) 0.00060 2.22527 46 C 2 dxy Ryd( 4d) 0.00066 3.87013 47 C 2 dxz Ryd( 3d) 0.00047 1.48452 48 C 2 dxz Ryd( 4d) 0.00012 3.38753 49 C 2 dyz Ryd( 3d) 0.00047 1.51650 50 C 2 dyz Ryd( 4d) 0.00011 3.42368 51 C 2 dx2y2 Ryd( 3d) 0.00114 2.02897 52 C 2 dx2y2 Ryd( 4d) 0.00027 3.81589 53 C 2 dz2 Ryd( 3d) 0.00153 1.78908 54 C 2 dz2 Ryd( 4d) 0.00007 3.54743 55 C 3 S Cor( 1S) 1.99906 -9.88536 56 C 3 S Val( 2S) 0.93395 -0.00963 57 C 3 S Ryd( 4S) 0.00185 1.35397 58 C 3 S Ryd( 3S) 0.00010 0.91292 59 C 3 S Ryd( 5S) 0.00001 21.62928 60 C 3 px Val( 2p) 1.06202 0.09922 61 C 3 px Ryd( 4p) 0.00469 1.08110 62 C 3 px Ryd( 3p) 0.00021 0.82450 63 C 3 px Ryd( 5p) 0.00018 3.56277 64 C 3 py Val( 2p) 1.16807 0.09263 65 C 3 py Ryd( 4p) 0.00637 1.36382 66 C 3 py Ryd( 3p) 0.00036 0.61875 67 C 3 py Ryd( 5p) 0.00009 3.45031 68 C 3 pz Val( 2p) 0.95834 0.04037 69 C 3 pz Ryd( 4p) 0.00093 0.71866 70 C 3 pz Ryd( 3p) 0.00069 0.46888 71 C 3 pz Ryd( 5p) 0.00003 2.96089 72 C 3 dxy Ryd( 3d) 0.00086 2.22034 73 C 3 dxy Ryd( 4d) 0.00041 3.67230 74 C 3 dxz Ryd( 3d) 0.00060 1.75830 75 C 3 dxz Ryd( 4d) 0.00019 3.26473 76 C 3 dyz Ryd( 3d) 0.00035 1.56431 77 C 3 dyz Ryd( 4d) 0.00009 3.09841 78 C 3 dx2y2 Ryd( 3d) 0.00085 2.41021 79 C 3 dx2y2 Ryd( 4d) 0.00070 3.81856 80 C 3 dz2 Ryd( 3d) 0.00126 2.02998 81 C 3 dz2 Ryd( 4d) 0.00008 3.45944 82 C 4 S Cor( 1S) 1.99896 -9.86958 83 C 4 S Val( 2S) 0.89409 0.02040 84 C 4 S Ryd( 4S) 0.00129 1.10991 85 C 4 S Ryd( 3S) 0.00009 0.89286 86 C 4 S Ryd( 5S) 0.00001 22.14500 87 C 4 px Val( 2p) 1.10469 0.08055 88 C 4 px Ryd( 4p) 0.00481 1.62049 89 C 4 px Ryd( 3p) 0.00035 1.06845 90 C 4 px Ryd( 5p) 0.00010 3.31062 91 C 4 py Val( 2p) 1.08806 0.08962 92 C 4 py Ryd( 4p) 0.00543 1.36924 93 C 4 py Ryd( 3p) 0.00033 1.01252 94 C 4 py Ryd( 5p) 0.00010 3.33006 95 C 4 pz Val( 2p) 1.19076 0.04400 96 C 4 pz Ryd( 4p) 0.00395 0.72080 97 C 4 pz Ryd( 3p) 0.00058 0.68533 98 C 4 pz Ryd( 5p) 0.00002 2.83747 99 C 4 dxy Ryd( 3d) 0.00063 2.23126 100 C 4 dxy Ryd( 4d) 0.00071 3.88338 101 C 4 dxz Ryd( 3d) 0.00075 1.34345 102 C 4 dxz Ryd( 4d) 0.00022 3.52895 103 C 4 dyz Ryd( 3d) 0.00014 1.30844 104 C 4 dyz Ryd( 4d) 0.00023 3.49648 105 C 4 dx2y2 Ryd( 3d) 0.00090 2.16971 106 C 4 dx2y2 Ryd( 4d) 0.00069 3.87009 107 C 4 dz2 Ryd( 3d) 0.00105 1.73168 108 C 4 dz2 Ryd( 4d) 0.00006 3.63061 109 C 5 S Cor( 1S) 1.99908 -9.88932 110 C 5 S Val( 2S) 0.93233 -0.01348 111 C 5 S Ryd( 3S) 0.00102 1.47092 112 C 5 S Ryd( 4S) 0.00011 2.23518 113 C 5 S Ryd( 5S) 0.00002 20.16580 114 C 5 px Val( 2p) 1.12722 0.08448 115 C 5 px Ryd( 4p) 0.00580 1.16347 116 C 5 px Ryd( 3p) 0.00035 0.58671 117 C 5 px Ryd( 5p) 0.00011 3.68891 118 C 5 py Val( 2p) 1.08967 0.09848 119 C 5 py Ryd( 4p) 0.00479 1.03468 120 C 5 py Ryd( 3p) 0.00047 0.77791 121 C 5 py Ryd( 5p) 0.00014 3.55560 122 C 5 pz Val( 2p) 0.98439 0.03396 123 C 5 pz Ryd( 4p) 0.00125 0.65035 124 C 5 pz Ryd( 3p) 0.00068 0.48560 125 C 5 pz Ryd( 5p) 0.00002 2.98600 126 C 5 dxy Ryd( 3d) 0.00068 2.43744 127 C 5 dxy Ryd( 4d) 0.00079 3.80486 128 C 5 dxz Ryd( 3d) 0.00075 1.65355 129 C 5 dxz Ryd( 4d) 0.00008 3.17599 130 C 5 dyz Ryd( 3d) 0.00036 1.64269 131 C 5 dyz Ryd( 4d) 0.00014 3.17231 132 C 5 dx2y2 Ryd( 3d) 0.00078 2.19437 133 C 5 dx2y2 Ryd( 4d) 0.00043 3.63874 134 C 5 dz2 Ryd( 3d) 0.00119 1.99938 135 C 5 dz2 Ryd( 4d) 0.00010 3.39827 136 C 6 S Cor( 1S) 1.99899 -9.87600 137 C 6 S Val( 2S) 0.93563 -0.02215 138 C 6 S Ryd( 4S) 0.00183 1.26349 139 C 6 S Ryd( 3S) 0.00009 1.17826 140 C 6 S Ryd( 5S) 0.00002 21.70131 141 C 6 px Val( 2p) 1.05880 0.07922 142 C 6 px Ryd( 4p) 0.00517 0.95982 143 C 6 px Ryd( 3p) 0.00027 0.85061 144 C 6 px Ryd( 5p) 0.00018 3.47294 145 C 6 py Val( 2p) 1.15269 0.08159 146 C 6 py Ryd( 4p) 0.00568 1.22456 147 C 6 py Ryd( 3p) 0.00031 0.63025 148 C 6 py Ryd( 5p) 0.00007 3.44079 149 C 6 pz Val( 2p) 1.14886 0.03207 150 C 6 pz Ryd( 4p) 0.00535 0.68434 151 C 6 pz Ryd( 3p) 0.00035 0.61724 152 C 6 pz Ryd( 5p) 0.00006 2.99121 153 C 6 dxy Ryd( 3d) 0.00092 1.92806 154 C 6 dxy Ryd( 4d) 0.00038 3.83985 155 C 6 dxz Ryd( 3d) 0.00048 1.53056 156 C 6 dxz Ryd( 4d) 0.00021 3.56756 157 C 6 dyz Ryd( 3d) 0.00058 1.28716 158 C 6 dyz Ryd( 4d) 0.00007 3.43609 159 C 6 dx2y2 Ryd( 3d) 0.00059 2.10405 160 C 6 dx2y2 Ryd( 4d) 0.00066 3.90342 161 C 6 dz2 Ryd( 3d) 0.00159 1.70905 162 C 6 dz2 Ryd( 4d) 0.00008 3.63924 163 H 7 S Val( 1S) 0.80219 0.17972 164 H 7 S Ryd( 2S) 0.00105 1.56542 165 H 7 S Ryd( 3S) 0.00019 1.81918 166 H 7 px Ryd( 2p) 0.00006 2.70386 167 H 7 py Ryd( 2p) 0.00040 3.06072 168 H 7 pz Ryd( 2p) 0.00029 2.14010 169 H 8 S Val( 1S) 0.81268 0.16905 170 H 8 S Ryd( 2S) 0.00160 1.48394 171 H 8 S Ryd( 3S) 0.00017 1.80561 172 H 8 px Ryd( 2p) 0.00028 2.88496 173 H 8 py Ryd( 2p) 0.00024 2.86000 174 H 8 pz Ryd( 2p) 0.00022 2.09447 175 C 9 S Cor( 1S) 1.99924 -9.96491 176 C 9 S Val( 2S) 0.88713 -0.01585 177 C 9 S Ryd( 4S) 0.00859 1.03088 178 C 9 S Ryd( 3S) 0.00011 0.79322 179 C 9 S Ryd( 5S) 0.00004 22.24618 180 C 9 px Val( 2p) 1.03454 0.10326 181 C 9 px Ryd( 4p) 0.00380 1.21989 182 C 9 px Ryd( 3p) 0.00047 0.85132 183 C 9 px Ryd( 5p) 0.00018 2.36098 184 C 9 py Val( 2p) 0.86013 0.12559 185 C 9 py Ryd( 4p) 0.01373 1.39463 186 C 9 py Ryd( 3p) 0.00068 1.02313 187 C 9 py Ryd( 5p) 0.00018 2.66770 188 C 9 pz Val( 2p) 0.80953 0.03811 189 C 9 pz Ryd( 4p) 0.00227 0.82623 190 C 9 pz Ryd( 3p) 0.00089 0.69029 191 C 9 pz Ryd( 5p) 0.00005 2.39882 192 C 9 dxy Ryd( 4d) 0.00159 3.60398 193 C 9 dxy Ryd( 3d) 0.00009 3.15294 194 C 9 dxz Ryd( 4d) 0.00051 2.87593 195 C 9 dxz Ryd( 3d) 0.00010 2.33722 196 C 9 dyz Ryd( 4d) 0.00099 3.07028 197 C 9 dyz Ryd( 3d) 0.00011 2.34282 198 C 9 dx2y2 Ryd( 4d) 0.00118 3.55574 199 C 9 dx2y2 Ryd( 3d) 0.00006 3.04553 200 C 9 dz2 Ryd( 4d) 0.00035 3.10669 201 C 9 dz2 Ryd( 3d) 0.00013 2.78313 202 O 10 S Cor( 1S) 1.99978 -18.69951 203 O 10 S Val( 2S) 1.70527 -0.72367 204 O 10 S Ryd( 3S) 0.00269 1.06631 205 O 10 S Ryd( 4S) 0.00024 1.82264 206 O 10 S Ryd( 5S) 0.00000 49.69539 207 O 10 px Val( 2p) 1.84228 -0.10761 208 O 10 px Ryd( 3p) 0.00426 0.88774 209 O 10 px Ryd( 4p) 0.00004 1.21540 210 O 10 px Ryd( 5p) 0.00002 5.17967 211 O 10 py Val( 2p) 1.59243 -0.13602 212 O 10 py Ryd( 3p) 0.00096 0.84055 213 O 10 py Ryd( 4p) 0.00018 1.12055 214 O 10 py Ryd( 5p) 0.00009 5.63405 215 O 10 pz Val( 2p) 1.51329 -0.09590 216 O 10 pz Ryd( 3p) 0.00210 0.62925 217 O 10 pz Ryd( 4p) 0.00003 1.16899 218 O 10 pz Ryd( 5p) 0.00001 5.04614 219 O 10 dxy Ryd( 3d) 0.00443 2.03310 220 O 10 dxy Ryd( 4d) 0.00006 7.14285 221 O 10 dxz Ryd( 3d) 0.00032 1.66926 222 O 10 dxz Ryd( 4d) 0.00000 6.91052 223 O 10 dyz Ryd( 3d) 0.00439 1.75293 224 O 10 dyz Ryd( 4d) 0.00006 7.01595 225 O 10 dx2y2 Ryd( 3d) 0.00509 2.07183 226 O 10 dx2y2 Ryd( 4d) 0.00004 7.13933 227 O 10 dz2 Ryd( 3d) 0.00180 1.86903 228 O 10 dz2 Ryd( 4d) 0.00001 7.02081 229 H 11 S Val( 1S) 0.92320 0.11215 230 H 11 S Ryd( 2S) 0.00371 0.60274 231 H 11 S Ryd( 3S) 0.00013 2.34541 232 H 11 px Ryd( 2p) 0.00046 2.56011 233 H 11 py Ryd( 2p) 0.00030 2.63436 234 H 11 pz Ryd( 2p) 0.00014 1.87260 235 H 12 S Val( 1S) 0.79348 0.19242 236 H 12 S Ryd( 2S) 0.00342 0.57574 237 H 12 S Ryd( 3S) 0.00022 2.44310 238 H 12 px Ryd( 2p) 0.00008 2.74247 239 H 12 py Ryd( 2p) 0.00030 3.08560 240 H 12 pz Ryd( 2p) 0.00020 2.10383 241 H 13 S Val( 1S) 0.80256 0.17940 242 H 13 S Ryd( 2S) 0.00099 1.44108 243 H 13 S Ryd( 3S) 0.00019 1.95587 244 H 13 px Ryd( 2p) 0.00022 2.92299 245 H 13 py Ryd( 2p) 0.00021 2.89470 246 H 13 pz Ryd( 2p) 0.00030 2.13230 247 F 14 S Cor( 1S) 1.99996 -24.24390 248 F 14 S Val( 2S) 1.88936 -1.11598 249 F 14 S Ryd( 3S) 0.00067 1.46540 250 F 14 S Ryd( 4S) 0.00018 2.42414 251 F 14 S Ryd( 5S) 0.00000 66.76562 252 F 14 px Val( 2p) 1.94474 -0.23463 253 F 14 px Ryd( 3p) 0.00090 0.69092 254 F 14 px Ryd( 4p) 0.00007 1.80487 255 F 14 px Ryd( 5p) 0.00000 6.60719 256 F 14 py Val( 2p) 1.96107 -0.23460 257 F 14 py Ryd( 3p) 0.00155 0.60328 258 F 14 py Ryd( 4p) 0.00007 1.77008 259 F 14 py Ryd( 5p) 0.00000 6.56178 260 F 14 pz Val( 2p) 1.68858 -0.23527 261 F 14 pz Ryd( 3p) 0.00173 0.49779 262 F 14 pz Ryd( 4p) 0.00012 1.93412 263 F 14 pz Ryd( 5p) 0.00001 6.43471 264 F 14 dxy Ryd( 3d) 0.00008 2.40559 265 F 14 dxy Ryd( 4d) 0.00000 9.30490 266 F 14 dxz Ryd( 3d) 0.00058 2.75645 267 F 14 dxz Ryd( 4d) 0.00000 9.51034 268 F 14 dyz Ryd( 3d) 0.00055 2.70169 269 F 14 dyz Ryd( 4d) 0.00000 9.47536 270 F 14 dx2y2 Ryd( 3d) 0.00007 2.42595 271 F 14 dx2y2 Ryd( 4d) 0.00000 9.31517 272 F 14 dz2 Ryd( 3d) 0.00102 2.91334 273 F 14 dz2 Ryd( 4d) 0.00001 9.61042 274 O 15 S Cor( 1S) 1.99967 -18.81871 275 O 15 S Val( 2S) 1.59383 -0.74164 276 O 15 S Ryd( 4S) 0.00212 1.80701 277 O 15 S Ryd( 3S) 0.00009 1.46364 278 O 15 S Ryd( 5S) 0.00000 49.43553 279 O 15 px Val( 2p) 1.40486 -0.18952 280 O 15 px Ryd( 3p) 0.00235 1.09612 281 O 15 px Ryd( 4p) 0.00072 1.72031 282 O 15 px Ryd( 5p) 0.00004 4.73466 283 O 15 py Val( 2p) 1.76174 -0.20057 284 O 15 py Ryd( 3p) 0.00492 0.62397 285 O 15 py Ryd( 4p) 0.00068 1.18175 286 O 15 py Ryd( 5p) 0.00003 5.13658 287 O 15 pz Val( 2p) 1.78995 -0.19394 288 O 15 pz Ryd( 3p) 0.00583 0.78577 289 O 15 pz Ryd( 4p) 0.00088 1.26059 290 O 15 pz Ryd( 5p) 0.00003 5.11850 291 O 15 dxy Ryd( 3d) 0.00230 2.26510 292 O 15 dxy Ryd( 4d) 0.00005 7.21775 293 O 15 dxz Ryd( 3d) 0.00154 2.18104 294 O 15 dxz Ryd( 4d) 0.00007 7.18723 295 O 15 dyz Ryd( 3d) 0.00234 1.97376 296 O 15 dyz Ryd( 4d) 0.00003 7.06756 297 O 15 dx2y2 Ryd( 3d) 0.00192 2.12417 298 O 15 dx2y2 Ryd( 4d) 0.00006 7.17284 299 O 15 dz2 Ryd( 3d) 0.00177 2.04985 300 O 15 dz2 Ryd( 4d) 0.00002 7.09886 301 C 16 S Cor( 1S) 1.99875 -9.99134 302 C 16 S Val( 2S) 0.81861 -0.01684 303 C 16 S Ryd( 4S) 0.00097 1.48373 304 C 16 S Ryd( 3S) 0.00011 1.20794 305 C 16 S Ryd( 5S) 0.00002 20.68502 306 C 16 px Val( 2p) 0.80896 0.07582 307 C 16 px Ryd( 4p) 0.00753 1.32936 308 C 16 px Ryd( 3p) 0.00014 0.81762 309 C 16 px Ryd( 5p) 0.00008 3.49907 310 C 16 py Val( 2p) 0.96936 0.01555 311 C 16 py Ryd( 4p) 0.00402 0.92571 312 C 16 py Ryd( 3p) 0.00027 0.62500 313 C 16 py Ryd( 5p) 0.00006 3.05289 314 C 16 pz Val( 2p) 1.06483 0.04005 315 C 16 pz Ryd( 4p) 0.00376 1.33903 316 C 16 pz Ryd( 3p) 0.00027 0.75927 317 C 16 pz Ryd( 5p) 0.00017 3.17411 318 C 16 dxy Ryd( 3d) 0.00090 2.27740 319 C 16 dxy Ryd( 4d) 0.00040 3.20939 320 C 16 dxz Ryd( 3d) 0.00130 2.63188 321 C 16 dxz Ryd( 4d) 0.00037 3.61279 322 C 16 dyz Ryd( 3d) 0.00066 2.41928 323 C 16 dyz Ryd( 4d) 0.00046 3.13096 324 C 16 dx2y2 Ryd( 3d) 0.00130 2.24122 325 C 16 dx2y2 Ryd( 4d) 0.00033 3.15366 326 C 16 dz2 Ryd( 3d) 0.00070 2.48643 327 C 16 dz2 Ryd( 4d) 0.00046 3.27212 328 C 17 S Cor( 1S) 1.99905 -9.92222 329 C 17 S Val( 2S) 0.95162 -0.05997 330 C 17 S Ryd( 3S) 0.00163 1.49681 331 C 17 S Ryd( 4S) 0.00011 1.67857 332 C 17 S Ryd( 5S) 0.00002 20.95575 333 C 17 px Val( 2p) 1.09165 0.04418 334 C 17 px Ryd( 4p) 0.00334 1.28911 335 C 17 px Ryd( 3p) 0.00031 0.77054 336 C 17 px Ryd( 5p) 0.00012 3.48264 337 C 17 py Val( 2p) 1.04048 0.00837 338 C 17 py Ryd( 4p) 0.00219 0.77767 339 C 17 py Ryd( 3p) 0.00034 0.66654 340 C 17 py Ryd( 5p) 0.00008 3.09702 341 C 17 pz Val( 2p) 1.14836 0.03965 342 C 17 pz Ryd( 4p) 0.00515 1.16831 343 C 17 pz Ryd( 3p) 0.00054 0.61571 344 C 17 pz Ryd( 5p) 0.00008 3.52391 345 C 17 dxy Ryd( 3d) 0.00078 1.90590 346 C 17 dxy Ryd( 4d) 0.00024 3.52407 347 C 17 dxz Ryd( 3d) 0.00084 1.94695 348 C 17 dxz Ryd( 4d) 0.00053 3.73378 349 C 17 dyz Ryd( 3d) 0.00116 1.75150 350 C 17 dyz Ryd( 4d) 0.00011 3.46169 351 C 17 dx2y2 Ryd( 3d) 0.00080 1.85524 352 C 17 dx2y2 Ryd( 4d) 0.00017 3.56553 353 C 17 dz2 Ryd( 3d) 0.00086 1.83496 354 C 17 dz2 Ryd( 4d) 0.00027 3.59562 355 C 18 S Cor( 1S) 1.99905 -9.93439 356 C 18 S Val( 2S) 0.94138 -0.06852 357 C 18 S Ryd( 3S) 0.00104 1.56555 358 C 18 S Ryd( 4S) 0.00011 2.22028 359 C 18 S Ryd( 5S) 0.00002 20.02410 360 C 18 px Val( 2p) 1.09168 0.02986 361 C 18 px Ryd( 4p) 0.00276 1.12105 362 C 18 px Ryd( 3p) 0.00045 0.82880 363 C 18 px Ryd( 5p) 0.00014 3.41695 364 C 18 py Val( 2p) 1.10099 -0.00787 365 C 18 py Ryd( 4p) 0.00232 0.80012 366 C 18 py Ryd( 3p) 0.00061 0.52408 367 C 18 py Ryd( 5p) 0.00004 3.05674 368 C 18 pz Val( 2p) 1.13060 0.02714 369 C 18 pz Ryd( 4p) 0.00397 1.17048 370 C 18 pz Ryd( 3p) 0.00048 0.66310 371 C 18 pz Ryd( 5p) 0.00010 3.42215 372 C 18 dxy Ryd( 3d) 0.00078 1.78135 373 C 18 dxy Ryd( 4d) 0.00012 3.43360 374 C 18 dxz Ryd( 3d) 0.00095 2.27294 375 C 18 dxz Ryd( 4d) 0.00054 3.66209 376 C 18 dyz Ryd( 3d) 0.00079 1.62565 377 C 18 dyz Ryd( 4d) 0.00024 3.40566 378 C 18 dx2y2 Ryd( 3d) 0.00081 2.02481 379 C 18 dx2y2 Ryd( 4d) 0.00020 3.48021 380 C 18 dz2 Ryd( 3d) 0.00069 1.90047 381 C 18 dz2 Ryd( 4d) 0.00024 3.52034 382 C 19 S Cor( 1S) 1.99872 -10.00203 383 C 19 S Val( 2S) 0.82346 -0.03431 384 C 19 S Ryd( 3S) 0.00073 1.35498 385 C 19 S Ryd( 4S) 0.00007 4.18952 386 C 19 S Ryd( 5S) 0.00002 17.69717 387 C 19 px Val( 2p) 0.77911 0.05579 388 C 19 px Ryd( 4p) 0.00725 1.23006 389 C 19 px Ryd( 3p) 0.00016 0.95507 390 C 19 px Ryd( 5p) 0.00009 3.31082 391 C 19 py Val( 2p) 1.01152 -0.00824 392 C 19 py Ryd( 4p) 0.00189 0.86853 393 C 19 py Ryd( 3p) 0.00025 0.60766 394 C 19 py Ryd( 5p) 0.00009 2.91292 395 C 19 pz Val( 2p) 1.08591 0.02230 396 C 19 pz Ryd( 4p) 0.00467 1.27321 397 C 19 pz Ryd( 3p) 0.00022 0.63652 398 C 19 pz Ryd( 5p) 0.00017 3.08186 399 C 19 dxy Ryd( 3d) 0.00104 2.38310 400 C 19 dxy Ryd( 4d) 0.00027 2.83939 401 C 19 dxz Ryd( 3d) 0.00071 2.73215 402 C 19 dxz Ryd( 4d) 0.00051 3.44808 403 C 19 dyz Ryd( 3d) 0.00074 2.56034 404 C 19 dyz Ryd( 4d) 0.00041 2.87307 405 C 19 dx2y2 Ryd( 3d) 0.00093 2.39953 406 C 19 dx2y2 Ryd( 4d) 0.00037 2.93051 407 C 19 dz2 Ryd( 3d) 0.00071 2.64211 408 C 19 dz2 Ryd( 4d) 0.00054 3.07299 409 C 20 S Cor( 1S) 1.99905 -9.93145 410 C 20 S Val( 2S) 0.94266 -0.06709 411 C 20 S Ryd( 3S) 0.00119 1.55762 412 C 20 S Ryd( 4S) 0.00008 2.50297 413 C 20 S Ryd( 5S) 0.00001 19.78994 414 C 20 px Val( 2p) 1.10322 0.03329 415 C 20 px Ryd( 4p) 0.00482 1.17116 416 C 20 px Ryd( 3p) 0.00034 0.76034 417 C 20 px Ryd( 5p) 0.00012 3.30245 418 C 20 py Val( 2p) 1.05286 -0.00265 419 C 20 py Ryd( 4p) 0.00219 0.74166 420 C 20 py Ryd( 3p) 0.00047 0.60170 421 C 20 py Ryd( 5p) 0.00005 2.91211 422 C 20 pz Val( 2p) 1.12464 0.02739 423 C 20 pz Ryd( 4p) 0.00449 1.18000 424 C 20 pz Ryd( 3p) 0.00030 0.71372 425 C 20 pz Ryd( 5p) 0.00009 3.24309 426 C 20 dxy Ryd( 3d) 0.00080 1.87654 427 C 20 dxy Ryd( 4d) 0.00024 3.43380 428 C 20 dxz Ryd( 3d) 0.00073 1.95450 429 C 20 dxz Ryd( 4d) 0.00064 3.66951 430 C 20 dyz Ryd( 3d) 0.00101 1.77930 431 C 20 dyz Ryd( 4d) 0.00010 3.42186 432 C 20 dx2y2 Ryd( 3d) 0.00078 1.82438 433 C 20 dx2y2 Ryd( 4d) 0.00017 3.48489 434 C 20 dz2 Ryd( 3d) 0.00065 1.78701 435 C 20 dz2 Ryd( 4d) 0.00026 3.52762 436 C 21 S Cor( 1S) 1.99907 -9.92785 437 C 21 S Val( 2S) 0.94813 -0.06549 438 C 21 S Ryd( 3S) 0.00126 1.52367 439 C 21 S Ryd( 4S) 0.00007 2.71455 440 C 21 S Ryd( 5S) 0.00002 19.67920 441 C 21 px Val( 2p) 1.07375 0.04305 442 C 21 px Ryd( 4p) 0.00422 1.15894 443 C 21 px Ryd( 3p) 0.00037 0.69890 444 C 21 px Ryd( 5p) 0.00014 3.36403 445 C 21 py Val( 2p) 1.06350 0.00201 446 C 21 py Ryd( 4p) 0.00244 0.83861 447 C 21 py Ryd( 3p) 0.00045 0.49969 448 C 21 py Ryd( 5p) 0.00005 3.02946 449 C 21 pz Val( 2p) 1.11578 0.03461 450 C 21 pz Ryd( 4p) 0.00455 1.17325 451 C 21 pz Ryd( 3p) 0.00031 0.62374 452 C 21 pz Ryd( 5p) 0.00009 3.33391 453 C 21 dxy Ryd( 3d) 0.00066 1.69380 454 C 21 dxy Ryd( 4d) 0.00018 3.49702 455 C 21 dxz Ryd( 3d) 0.00092 2.18650 456 C 21 dxz Ryd( 4d) 0.00053 3.69434 457 C 21 dyz Ryd( 3d) 0.00084 1.53700 458 C 21 dyz Ryd( 4d) 0.00022 3.47824 459 C 21 dx2y2 Ryd( 3d) 0.00087 1.93708 460 C 21 dx2y2 Ryd( 4d) 0.00021 3.49605 461 C 21 dz2 Ryd( 3d) 0.00075 1.80670 462 C 21 dz2 Ryd( 4d) 0.00022 3.57217 463 H 22 S Val( 1S) 0.78757 0.14537 464 H 22 S Ryd( 2S) 0.00084 1.53617 465 H 22 S Ryd( 3S) 0.00017 1.76835 466 H 22 px Ryd( 2p) 0.00013 2.72137 467 H 22 py Ryd( 2p) 0.00026 2.30055 468 H 22 pz Ryd( 2p) 0.00028 2.79613 469 H 23 S Val( 1S) 0.79270 0.13261 470 H 23 S Ryd( 2S) 0.00094 1.52189 471 H 23 S Ryd( 3S) 0.00016 1.71915 472 H 23 px Ryd( 2p) 0.00019 2.74430 473 H 23 py Ryd( 2p) 0.00018 2.22775 474 H 23 pz Ryd( 2p) 0.00032 2.80296 475 O 24 S Cor( 1S) 1.99972 -18.87060 476 O 24 S Val( 2S) 1.59263 -0.78326 477 O 24 S Ryd( 3S) 0.00346 1.27806 478 O 24 S Ryd( 4S) 0.00003 1.67364 479 O 24 S Ryd( 5S) 0.00000 49.38540 480 O 24 px Val( 2p) 1.52116 -0.23191 481 O 24 px Ryd( 3p) 0.00258 0.88955 482 O 24 px Ryd( 4p) 0.00089 0.91379 483 O 24 px Ryd( 5p) 0.00006 5.11775 484 O 24 py Val( 2p) 1.73824 -0.22755 485 O 24 py Ryd( 3p) 0.00296 0.80641 486 O 24 py Ryd( 4p) 0.00051 0.88424 487 O 24 py Ryd( 5p) 0.00001 5.07756 488 O 24 pz Val( 2p) 1.68625 -0.23940 489 O 24 pz Ryd( 3p) 0.00365 0.92438 490 O 24 pz Ryd( 4p) 0.00053 1.00981 491 O 24 pz Ryd( 5p) 0.00005 5.21247 492 O 24 dxy Ryd( 3d) 0.00137 1.91802 493 O 24 dxy Ryd( 4d) 0.00005 7.03833 494 O 24 dxz Ryd( 3d) 0.00251 2.00800 495 O 24 dxz Ryd( 4d) 0.00008 7.10968 496 O 24 dyz Ryd( 3d) 0.00289 1.87090 497 O 24 dyz Ryd( 4d) 0.00003 7.01556 498 O 24 dx2y2 Ryd( 3d) 0.00156 1.94926 499 O 24 dx2y2 Ryd( 4d) 0.00006 7.04307 500 O 24 dz2 Ryd( 3d) 0.00310 1.88709 501 O 24 dz2 Ryd( 4d) 0.00007 7.03487 502 C 25 S Cor( 1S) 1.99926 -10.02697 503 C 25 S Val( 2S) 1.07277 -0.19643 504 C 25 S Ryd( 3S) 0.00208 0.97182 505 C 25 S Ryd( 4S) 0.00004 1.02177 506 C 25 S Ryd( 5S) 0.00000 23.29674 507 C 25 px Val( 2p) 1.10652 -0.03525 508 C 25 px Ryd( 3p) 0.00180 0.92355 509 C 25 px Ryd( 4p) 0.00038 0.93699 510 C 25 px Ryd( 5p) 0.00004 2.36084 511 C 25 py Val( 2p) 1.06470 -0.02972 512 C 25 py Ryd( 3p) 0.00104 0.72254 513 C 25 py Ryd( 4p) 0.00052 0.88874 514 C 25 py Ryd( 5p) 0.00005 2.39991 515 C 25 pz Val( 2p) 0.93897 -0.01634 516 C 25 pz Ryd( 3p) 0.00302 0.71457 517 C 25 pz Ryd( 4p) 0.00029 0.94906 518 C 25 pz Ryd( 5p) 0.00004 2.42293 519 C 25 dxy Ryd( 3d) 0.00078 2.62250 520 C 25 dxy Ryd( 4d) 0.00017 2.66399 521 C 25 dxz Ryd( 4d) 0.00086 2.69852 522 C 25 dxz Ryd( 3d) 0.00022 2.68455 523 C 25 dyz Ryd( 4d) 0.00107 2.84331 524 C 25 dyz Ryd( 3d) 0.00009 2.67809 525 C 25 dx2y2 Ryd( 4d) 0.00090 2.60312 526 C 25 dx2y2 Ryd( 3d) 0.00018 2.58339 527 C 25 dz2 Ryd( 4d) 0.00115 2.69204 528 C 25 dz2 Ryd( 3d) 0.00008 2.61092 529 H 26 S Val( 1S) 0.83533 0.07085 530 H 26 S Ryd( 2S) 0.00204 0.61344 531 H 26 S Ryd( 3S) 0.00014 2.36228 532 H 26 px Ryd( 2p) 0.00017 1.97887 533 H 26 py Ryd( 2p) 0.00030 2.15041 534 H 26 pz Ryd( 2p) 0.00032 2.66281 535 H 27 S Val( 1S) 0.82208 0.07866 536 H 27 S Ryd( 2S) 0.00046 0.55266 537 H 27 S Ryd( 3S) 0.00012 2.32319 538 H 27 px Ryd( 2p) 0.00044 2.78878 539 H 27 py Ryd( 2p) 0.00013 1.96133 540 H 27 pz Ryd( 2p) 0.00017 1.97973 541 H 28 S Val( 1S) 0.83371 0.07201 542 H 28 S Ryd( 2S) 0.00205 0.61553 543 H 28 S Ryd( 3S) 0.00014 2.36035 544 H 28 px Ryd( 2p) 0.00029 2.13263 545 H 28 py Ryd( 2p) 0.00038 2.68392 546 H 28 pz Ryd( 2p) 0.00011 1.97785 547 H 29 S Val( 1S) 0.79753 0.12963 548 H 29 S Ryd( 2S) 0.00089 1.28306 549 H 29 S Ryd( 3S) 0.00014 1.94313 550 H 29 px Ryd( 2p) 0.00011 2.69505 551 H 29 py Ryd( 2p) 0.00029 2.29658 552 H 29 pz Ryd( 2p) 0.00033 2.82647 553 H 30 S Val( 1S) 0.75864 0.17632 554 H 30 S Ryd( 2S) 0.00137 1.54251 555 H 30 S Ryd( 3S) 0.00013 1.86105 556 H 30 px Ryd( 2p) 0.00020 2.77981 557 H 30 py Ryd( 2p) 0.00016 2.27446 558 H 30 pz Ryd( 2p) 0.00029 2.90408 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 19 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 9 Population inversion found on atom O 15 Population inversion found on atom C 16 Population inversion found on atom C 17 Population inversion found on atom C 18 Population inversion found on atom C 19 Population inversion found on atom C 20 Population inversion found on atom C 21 Population inversion found on atom C 25 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.56841 1.99865 3.39702 0.03593 5.43159 C 2 -0.32665 1.99898 4.30728 0.02039 6.32665 C 3 -0.14234 1.99906 4.12238 0.02090 6.14234 C 4 -0.29900 1.99896 4.27760 0.02244 6.29900 C 5 -0.15275 1.99908 4.13361 0.02006 6.15275 C 6 -0.31992 1.99899 4.29599 0.02494 6.31992 H 7 0.19581 0.00000 0.80219 0.00199 0.80419 H 8 0.18481 0.00000 0.81268 0.00251 0.81519 C 9 0.37331 1.99924 3.59133 0.03612 5.62669 O 10 -0.67986 1.99978 6.65327 0.02681 8.67986 H 11 0.07206 0.00000 0.92320 0.00474 0.92794 H 12 0.20230 0.00000 0.79348 0.00423 0.79770 H 13 0.19553 0.00000 0.80256 0.00191 0.80447 F 14 -0.49133 1.99996 7.48375 0.00762 9.49133 O 15 -0.57788 1.99967 6.55038 0.02783 8.57788 C 16 0.31519 1.99875 3.66175 0.02431 5.68481 C 17 -0.25083 1.99905 4.23211 0.01967 6.25083 C 18 -0.28109 1.99905 4.26464 0.01740 6.28109 C 19 0.27946 1.99872 3.70001 0.02182 5.72054 C 20 -0.24198 1.99905 4.22337 0.01955 6.24198 C 21 -0.21959 1.99907 4.20116 0.01936 6.21959 H 22 0.21074 0.00000 0.78757 0.00168 0.78926 H 23 0.20551 0.00000 0.79270 0.00178 0.79449 O 24 -0.56445 1.99972 6.53828 0.02645 8.56445 C 25 -0.19702 1.99926 4.18295 0.01480 6.19702 H 26 0.16171 0.00000 0.83533 0.00296 0.83829 H 27 0.17659 0.00000 0.82208 0.00133 0.82341 H 28 0.16331 0.00000 0.83371 0.00298 0.83669 H 29 0.20072 0.00000 0.79753 0.00175 0.79928 H 30 0.23921 0.00000 0.75864 0.00216 0.76079 ======================================================================= * Total * -1.00000 35.98503 93.57856 0.43642 130.00000 Natural Population -------------------------------------------------------- Core 35.98503 ( 99.9584% of 36) Valence 93.57856 ( 99.5517% of 94) Natural Minimal Basis 129.56358 ( 99.6643% of 130) Natural Rydberg Basis 0.43642 ( 0.3357% of 130) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.87)2p( 2.53)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.94)2p( 3.37)4p( 0.01) C 3 [core]2S( 0.93)2p( 3.19)4p( 0.01) C 4 [core]2S( 0.89)2p( 3.38)4p( 0.01) C 5 [core]2S( 0.93)2p( 3.20)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.36)4p( 0.02) H 7 1S( 0.80) H 8 1S( 0.81) C 9 [core]2S( 0.89)2p( 2.70)4S( 0.01)4p( 0.02) O 10 [core]2S( 1.71)2p( 4.95)3p( 0.01)3d( 0.02) H 11 1S( 0.92) H 12 1S( 0.79) H 13 1S( 0.80) F 14 [core]2S( 1.89)2p( 5.59) O 15 [core]2S( 1.59)2p( 4.96)3p( 0.01)3d( 0.01) C 16 [core]2S( 0.82)2p( 2.84)4p( 0.02) C 17 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 18 [core]2S( 0.94)2p( 3.32)4p( 0.01) C 19 [core]2S( 0.82)2p( 2.88)4p( 0.01) C 20 [core]2S( 0.94)2p( 3.28)4p( 0.01) C 21 [core]2S( 0.95)2p( 3.25)4p( 0.01) H 22 1S( 0.79) H 23 1S( 0.79) O 24 [core]2S( 1.59)2p( 4.95)3p( 0.01)3d( 0.01) C 25 [core]2S( 1.07)2p( 3.11)3p( 0.01) H 26 1S( 0.84) H 27 1S( 0.82) H 28 1S( 0.83) H 29 1S( 0.80) H 30 1S( 0.76) 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) 1.90 123.19860 6.80140 18 35 0 12 8 9 0.66 2(2) 1.90 123.19860 6.80140 18 35 0 12 8 9 0.66 3(1) 1.80 124.86133 5.13867 18 34 0 13 4 8 0.48 4(2) 1.80 124.86133 5.13867 18 34 0 13 4 8 0.48 5(1) 1.70 126.17099 3.82901 18 36 0 11 2 8 0.40 6(2) 1.70 126.16234 3.83766 18 36 0 11 2 8 0.41 7(3) 1.70 126.17099 3.82901 18 36 0 11 2 8 0.40 8(1) 1.60 126.48152 3.51848 18 37 0 10 1 8 0.64 9(2) 1.60 126.78097 3.21903 18 37 0 10 1 8 0.41 10(3) 1.60 126.66563 3.33437 18 37 0 10 1 8 0.48 11(4) 1.60 126.17099 3.82901 18 36 0 11 2 8 0.40 12(5) 1.60 126.78097 3.21903 18 37 0 10 1 8 0.41 13(6) 1.60 126.66563 3.33437 18 37 0 10 1 8 0.48 14(7) 1.60 126.17099 3.82901 18 36 0 11 2 8 0.40 15(8) 1.60 126.78097 3.21903 18 37 0 10 1 8 0.41 16(9) 1.60 126.66563 3.33437 18 37 0 10 1 8 0.48 17(1) 1.50 126.24105 3.75895 18 36 0 11 0 8 0.64 18(2) 1.50 126.24105 3.75895 18 36 0 11 0 8 0.64 19(1) 1.60 126.78097 3.21903 18 37 0 10 1 8 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 19 -------------------------------------------------------- Core 35.98506 ( 99.958% of 36) Valence Lewis 90.79592 ( 96.591% of 94) ================== ============================ Total Lewis 126.78097 ( 97.524% of 130) ----------------------------------------------------- Valence non-Lewis 2.93308 ( 2.256% of 130) Rydberg non-Lewis 0.28595 ( 0.220% of 130) ================== ============================ Total non-Lewis 3.21903 ( 2.476% of 130) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97498) BD ( 1) C 1 - C 2 ( 51.11%) 0.7149* C 1 s( 33.24%)p 2.01( 66.67%)d 0.00( 0.09%) 0.0002 0.5765 -0.0053 0.0003 0.0009 -0.0807 -0.0097 0.0009 -0.0008 0.8083 -0.0039 -0.0031 0.0029 -0.0812 -0.0066 0.0037 -0.0010 -0.0039 0.0007 0.0036 0.0021 -0.0064 -0.0004 -0.0192 0.0058 -0.0197 -0.0051 ( 48.89%) 0.6992* C 2 s( 32.33%)p 2.09( 67.52%)d 0.00( 0.14%) 0.0000 0.5686 0.0008 0.0008 0.0007 0.1525 -0.0242 0.0024 -0.0025 -0.8027 0.0051 0.0125 -0.0003 0.0825 -0.0102 0.0011 -0.0000 -0.0026 -0.0037 0.0026 -0.0012 -0.0055 -0.0007 -0.0238 -0.0060 -0.0271 0.0036 2. (1.97214) BD ( 1) C 1 - C 6 ( 51.64%) 0.7186* C 1 s( 32.83%)p 2.04( 67.08%)d 0.00( 0.09%) -0.0000 0.5730 0.0030 0.0022 0.0004 -0.6376 -0.0278 0.0042 -0.0029 -0.4886 0.0202 -0.0018 -0.0008 -0.1561 -0.0054 0.0029 -0.0010 0.0197 -0.0045 0.0108 0.0023 0.0064 0.0000 0.0022 -0.0020 -0.0169 -0.0048 ( 48.36%) 0.6954* C 6 s( 32.52%)p 2.07( 67.34%)d 0.00( 0.15%) 0.0002 0.5702 0.0008 0.0011 0.0019 0.6609 -0.0288 -0.0087 -0.0009 0.4589 0.0156 -0.0123 0.0024 0.1567 -0.0108 -0.0008 0.0007 0.0199 0.0092 0.0110 0.0007 0.0055 0.0021 0.0009 0.0041 -0.0287 0.0024 3. (1.98704) BD ( 1) C 1 - F 14 ( 24.70%) 0.4969* C 1 s( 14.82%)p 5.73( 84.96%)d 0.02( 0.23%) 0.0001 -0.3848 0.0050 0.0093 0.0019 -0.2554 -0.0074 0.0045 0.0061 0.1609 -0.0049 -0.0015 -0.0018 -0.8704 0.0182 0.0161 0.0078 -0.0008 -0.0026 -0.0251 0.0075 0.0133 -0.0059 0.0000 0.0018 -0.0331 0.0157 ( 75.30%) 0.8678* F 14 s( 23.11%)p 3.32( 76.82%)d 0.00( 0.07%) -0.0000 -0.4807 0.0071 -0.0073 0.0002 0.2394 -0.0056 -0.0008 -0.0003 -0.1587 0.0012 -0.0007 0.0001 0.8280 -0.0087 0.0022 -0.0010 0.0018 0.0002 -0.0101 -0.0008 0.0082 0.0003 -0.0009 0.0001 -0.0229 -0.0010 4. (1.98175) BD ( 1) C 1 - O 15 ( 29.78%) 0.5457* C 1 s( 19.02%)p 4.25( 80.76%)d 0.01( 0.21%) 0.0001 -0.4360 -0.0094 -0.0033 0.0012 -0.7206 -0.0077 0.0030 -0.0020 0.2840 -0.0228 0.0020 -0.0008 0.4547 -0.0207 -0.0040 0.0035 0.0123 -0.0121 0.0309 -0.0100 -0.0118 0.0072 -0.0208 0.0036 0.0121 0.0013 ( 70.22%) 0.8380* O 15 s( 30.26%)p 2.30( 69.59%)d 0.00( 0.15%) 0.0001 -0.5500 0.0092 0.0023 0.0000 0.6198 -0.0095 -0.0105 0.0011 -0.3434 0.0006 0.0048 0.0018 -0.4400 0.0024 0.0079 0.0007 0.0183 0.0017 0.0221 0.0015 -0.0255 0.0005 0.0009 0.0001 -0.0015 -0.0005 5. (1.97638) BD ( 1) C 2 - C 3 ( 50.11%) 0.7079* C 2 s( 38.73%)p 1.58( 61.16%)d 0.00( 0.12%) -0.0002 0.6220 0.0207 -0.0020 0.0005 -0.7111 0.0094 0.0078 -0.0037 0.2911 -0.0439 0.0044 -0.0006 -0.1381 0.0055 0.0015 -0.0010 -0.0069 -0.0088 0.0113 0.0014 -0.0033 -0.0008 0.0181 0.0068 -0.0232 0.0016 ( 49.89%) 0.7063* C 3 s( 37.49%)p 1.67( 62.42%)d 0.00( 0.10%) 0.0001 0.6118 -0.0235 -0.0003 -0.0002 0.7208 -0.0277 -0.0060 0.0027 -0.2785 -0.0281 0.0078 -0.0011 0.1594 -0.0042 -0.0013 0.0008 -0.0154 -0.0064 0.0096 0.0008 -0.0042 -0.0007 0.0083 0.0073 -0.0210 0.0028 6. (1.86629) BD ( 2) C 2 - C 3 ( 55.85%) 0.7473* C 2 s( 0.01%)p99.99( 99.96%)d 2.09( 0.03%) 0.0001 -0.0114 0.0033 0.0017 0.0002 -0.1763 -0.0038 0.0001 0.0000 0.0593 0.0020 0.0000 0.0001 0.9820 0.0195 0.0160 -0.0002 -0.0002 -0.0007 -0.0128 -0.0074 -0.0045 0.0044 0.0020 0.0014 -0.0059 -0.0017 ( 44.15%) 0.6645* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0039 -0.0013 0.0003 -0.0000 -0.1925 -0.0027 -0.0037 -0.0009 0.0534 0.0019 0.0014 0.0002 0.9791 0.0179 0.0235 0.0034 0.0020 0.0014 0.0159 0.0066 -0.0120 -0.0018 -0.0028 -0.0009 0.0057 0.0029 7. (1.97565) BD ( 1) C 2 - H 13 ( 59.83%) 0.7735* C 2 s( 28.76%)p 2.47( 71.19%)d 0.00( 0.05%) -0.0003 0.5360 -0.0178 0.0012 -0.0011 0.6616 0.0062 -0.0036 -0.0020 0.5150 -0.0060 0.0003 -0.0007 0.0940 0.0015 0.0008 -0.0005 0.0122 0.0123 0.0035 0.0005 0.0020 0.0021 0.0034 0.0028 -0.0112 -0.0021 ( 40.17%) 0.6338* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 0.0004 -0.0137 -0.0132 -0.0019 8. (1.96905) BD ( 1) C 3 - C 4 ( 49.19%) 0.7014* C 3 s( 34.90%)p 1.86( 65.00%)d 0.00( 0.10%) 0.0001 0.5907 -0.0010 0.0033 0.0012 -0.6558 0.0193 0.0062 0.0002 -0.4569 -0.0173 0.0101 -0.0041 -0.1017 0.0045 0.0010 0.0001 0.0172 0.0084 0.0067 -0.0004 0.0017 0.0020 -0.0024 0.0061 -0.0228 0.0037 ( 50.81%) 0.7128* C 4 s( 33.33%)p 2.00( 66.60%)d 0.00( 0.07%) -0.0000 0.5773 -0.0037 0.0008 0.0003 0.6355 -0.0005 -0.0103 0.0029 0.4987 -0.0219 -0.0017 0.0007 0.1133 0.0002 -0.0020 0.0004 0.0062 0.0139 0.0066 0.0014 0.0002 0.0026 0.0057 0.0041 -0.0178 -0.0026 9. (1.97710) BD ( 1) C 3 - H 12 ( 60.34%) 0.7768* C 3 s( 27.51%)p 2.63( 72.42%)d 0.00( 0.06%) -0.0004 0.5241 0.0202 -0.0032 -0.0008 -0.1045 0.0023 0.0006 0.0020 0.8420 0.0088 -0.0073 -0.0049 -0.0643 -0.0002 0.0002 0.0006 -0.0030 -0.0032 0.0018 -0.0019 -0.0031 -0.0007 -0.0182 -0.0077 -0.0147 0.0011 ( 39.66%) 0.6297* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0030 0.0013 0.0031 -0.0165 0.0014 10. (1.97071) BD ( 1) C 4 - C 5 ( 50.67%) 0.7118* C 4 s( 33.17%)p 2.01( 66.75%)d 0.00( 0.08%) -0.0001 0.5759 -0.0049 -0.0028 -0.0000 0.1048 0.0153 -0.0059 0.0009 -0.8090 0.0138 0.0078 -0.0014 0.0389 0.0025 -0.0010 -0.0000 -0.0030 -0.0046 0.0053 -0.0021 -0.0010 -0.0011 -0.0103 -0.0135 -0.0215 -0.0013 ( 49.33%) 0.7024* C 5 s( 35.31%)p 1.83( 64.59%)d 0.00( 0.09%) 0.0001 0.5943 -0.0006 -0.0010 0.0013 -0.1468 0.0245 -0.0031 0.0020 0.7890 -0.0091 -0.0162 0.0011 -0.0294 0.0052 0.0001 0.0002 0.0024 -0.0060 0.0047 -0.0028 -0.0001 -0.0012 -0.0162 -0.0090 -0.0228 0.0035 11. (1.98102) BD ( 1) C 4 - C 9 ( 52.46%) 0.7243* C 4 s( 33.38%)p 1.99( 66.57%)d 0.00( 0.05%) -0.0001 0.5778 0.0013 0.0017 -0.0006 -0.7399 0.0085 0.0055 0.0002 0.3084 0.0011 -0.0032 0.0003 -0.1517 0.0013 0.0012 0.0000 -0.0103 -0.0085 0.0059 0.0036 -0.0026 -0.0016 0.0067 0.0107 -0.0106 -0.0034 ( 47.54%) 0.6895* C 9 s( 40.54%)p 1.47( 59.42%)d 0.00( 0.05%) 0.0003 0.6367 0.0044 0.0050 0.0013 0.7182 -0.0042 -0.0142 0.0039 -0.2360 0.0045 0.0065 -0.0025 0.1495 -0.0013 -0.0029 0.0008 -0.0094 0.0043 0.0051 -0.0033 -0.0017 0.0010 0.0158 -0.0034 -0.0042 0.0071 12. (1.97743) BD ( 1) C 5 - C 6 ( 50.11%) 0.7079* C 5 s( 37.52%)p 1.66( 62.37%)d 0.00( 0.11%) 0.0001 0.6123 -0.0162 -0.0013 0.0001 0.7019 -0.0014 -0.0110 0.0026 -0.3249 0.0411 0.0000 -0.0000 0.1540 -0.0002 -0.0026 0.0008 -0.0086 -0.0084 0.0119 -0.0003 -0.0017 -0.0017 0.0147 0.0064 -0.0234 0.0040 ( 49.89%) 0.7063* C 6 s( 38.58%)p 1.59( 61.32%)d 0.00( 0.11%) -0.0001 0.6206 -0.0241 -0.0012 -0.0000 -0.7104 0.0422 0.0048 -0.0023 0.2978 0.0256 -0.0092 0.0027 -0.1312 0.0102 0.0002 -0.0013 -0.0159 -0.0093 0.0094 0.0022 -0.0010 -0.0028 0.0058 0.0088 -0.0227 -0.0005 13. (1.86887) BD ( 2) C 5 - C 6 ( 44.52%) 0.6672* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0048 -0.0002 0.0003 0.0003 -0.2099 -0.0021 -0.0022 -0.0007 0.0008 -0.0018 -0.0011 -0.0003 0.9772 0.0150 0.0145 0.0008 0.0013 0.0003 0.0196 0.0053 -0.0045 -0.0032 -0.0020 -0.0023 0.0061 0.0027 ( 55.48%) 0.7449* C 6 s( 0.03%)p99.99( 99.94%)d 1.22( 0.03%) 0.0001 -0.0165 -0.0015 0.0026 0.0004 -0.2034 -0.0022 -0.0005 0.0005 -0.0204 -0.0009 -0.0014 -0.0000 0.9782 0.0226 0.0158 -0.0003 0.0000 -0.0014 -0.0059 -0.0084 0.0144 0.0027 0.0020 0.0011 -0.0031 -0.0024 14. (1.97606) BD ( 1) C 5 - H 8 ( 59.36%) 0.7704* C 5 s( 27.03%)p 2.70( 72.92%)d 0.00( 0.04%) 0.0004 -0.5197 -0.0144 -0.0019 0.0014 0.6629 0.0110 -0.0002 -0.0022 0.5198 0.0039 0.0017 -0.0010 0.1394 0.0026 -0.0001 -0.0003 -0.0144 -0.0111 -0.0034 -0.0019 -0.0032 -0.0022 -0.0019 -0.0030 0.0073 0.0038 ( 40.64%) 0.6375* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0029 -0.0007 -0.0164 -0.0138 -0.0035 15. (1.97627) BD ( 1) C 6 - H 7 ( 59.84%) 0.7736* C 6 s( 28.74%)p 2.48( 71.22%)d 0.00( 0.04%) 0.0004 -0.5358 -0.0194 -0.0003 0.0016 -0.1145 -0.0029 0.0026 0.0019 0.8359 0.0027 0.0002 -0.0033 -0.0154 -0.0014 -0.0015 -0.0001 0.0038 0.0037 -0.0019 0.0022 0.0015 -0.0000 0.0097 0.0133 0.0097 0.0037 ( 40.16%) 0.6337* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0007 0.0024 -0.0201 0.0007 16. (1.99527) BD ( 1) C 9 - O 10 ( 35.00%) 0.5916* C 9 s( 32.09%)p 2.11( 67.81%)d 0.00( 0.10%) 0.0000 0.5618 -0.0719 -0.0032 -0.0024 -0.2258 0.0426 -0.0034 -0.0013 0.7851 -0.0699 -0.0056 -0.0027 -0.0620 0.0100 -0.0005 -0.0002 -0.0126 0.0041 0.0007 -0.0004 -0.0036 0.0011 -0.0237 0.0052 -0.0150 0.0038 ( 65.00%) 0.8062* O 10 s( 40.66%)p 1.45( 58.88%)d 0.01( 0.45%) 0.0000 0.6369 -0.0318 -0.0014 -0.0002 0.2111 0.0002 -0.0003 -0.0004 -0.7353 0.0190 0.0007 0.0011 0.0565 -0.0004 -0.0001 -0.0001 -0.0324 -0.0014 0.0020 0.0000 -0.0086 -0.0004 -0.0486 -0.0029 -0.0318 -0.0017 17. (1.98753) BD ( 2) C 9 - O 10 ( 28.97%) 0.5382* C 9 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0005 -0.0005 -0.0001 -0.0000 -0.1975 -0.0060 -0.0049 -0.0009 0.0201 0.0005 0.0006 0.0000 0.9786 0.0291 0.0246 0.0046 -0.0071 -0.0002 -0.0109 -0.0055 0.0333 0.0002 0.0016 0.0011 -0.0051 -0.0020 ( 71.03%) 0.8428* O 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) -0.0000 0.0003 -0.0001 -0.0001 -0.0000 -0.1983 0.0023 -0.0004 0.0005 0.0185 -0.0002 0.0000 -0.0000 0.9784 -0.0114 0.0025 -0.0022 0.0105 0.0001 0.0127 0.0007 -0.0509 -0.0005 -0.0018 -0.0001 0.0064 0.0003 18. (1.98381) BD ( 1) C 9 - H 11 ( 55.50%) 0.7450* C 9 s( 27.73%)p 2.60( 72.21%)d 0.00( 0.06%) -0.0003 0.5249 0.0419 -0.0029 0.0001 -0.6260 -0.0011 0.0068 0.0063 -0.5624 -0.0213 0.0125 0.0003 -0.1150 0.0002 0.0010 0.0012 0.0217 -0.0038 0.0023 0.0012 0.0040 -0.0008 -0.0012 0.0001 -0.0082 -0.0030 ( 44.50%) 0.6671* H 11 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0119 0.0006 0.0169 0.0167 0.0030 19. (1.98977) BD ( 1) O 15 - C 16 ( 67.17%) 0.8196* O 15 s( 33.17%)p 2.01( 66.64%)d 0.01( 0.19%) -0.0001 0.5758 -0.0122 0.0046 -0.0000 0.7383 -0.0155 -0.0057 -0.0002 0.3438 0.0015 -0.0042 -0.0015 0.0536 0.0041 0.0005 -0.0016 0.0328 0.0026 0.0100 0.0011 0.0092 -0.0004 0.0144 0.0016 -0.0201 -0.0014 ( 32.83%) 0.5730* C 16 s( 25.65%)p 2.89( 74.24%)d 0.00( 0.12%) -0.0002 0.5062 -0.0138 0.0001 -0.0005 -0.8020 0.0189 0.0029 0.0035 -0.3126 0.0287 0.0009 0.0015 0.0064 0.0156 0.0003 0.0008 0.0135 -0.0144 -0.0017 -0.0034 0.0011 0.0008 0.0204 -0.0069 -0.0148 0.0088 20. (1.97653) BD ( 1) C 16 - C 17 ( 50.15%) 0.7082* C 16 s( 38.24%)p 1.61( 61.71%)d 0.00( 0.05%) 0.0001 0.6184 0.0063 -0.0001 0.0001 0.2428 0.0085 -0.0013 -0.0003 0.3913 0.0043 -0.0041 0.0006 0.6362 -0.0101 -0.0040 0.0012 0.0053 0.0004 0.0072 -0.0073 0.0155 -0.0010 0.0003 0.0061 0.0098 -0.0023 ( 49.85%) 0.7061* C 17 s( 34.68%)p 1.88( 65.19%)d 0.00( 0.13%) 0.0000 0.5889 0.0022 -0.0004 0.0015 -0.3449 0.0241 0.0024 0.0012 -0.3944 0.0084 0.0035 -0.0006 -0.6136 -0.0068 0.0101 -0.0021 0.0113 0.0014 0.0078 0.0084 0.0254 0.0030 0.0048 -0.0047 0.0178 0.0015 21. (1.64395) BD ( 2) C 16 - C 17 ( 48.38%) 0.6955* C 16 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 -0.0039 0.0076 -0.0041 0.0000 -0.3388 -0.0162 -0.0015 -0.0020 0.8545 0.0127 0.0095 0.0035 -0.3923 0.0014 -0.0067 -0.0017 0.0122 0.0056 -0.0100 -0.0010 0.0007 -0.0045 -0.0140 -0.0022 -0.0041 0.0029 ( 51.62%) 0.7185* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0054 -0.0034 -0.0030 -0.0006 -0.3381 -0.0093 -0.0014 -0.0011 0.8643 0.0130 0.0088 0.0039 -0.3708 -0.0069 -0.0062 -0.0015 0.0070 -0.0018 0.0050 0.0017 -0.0172 -0.0006 0.0041 0.0026 0.0132 0.0014 22. (1.97273) BD ( 1) C 16 - C 21 ( 50.18%) 0.7084* C 16 s( 35.87%)p 1.79( 64.06%)d 0.00( 0.07%) -0.0001 0.5989 -0.0003 -0.0004 0.0000 0.4258 0.0337 -0.0048 -0.0000 -0.1327 0.0139 -0.0008 0.0004 -0.6635 0.0115 0.0035 -0.0001 -0.0001 0.0065 -0.0170 0.0044 0.0102 0.0058 0.0060 0.0030 0.0128 -0.0015 ( 49.82%) 0.7059* C 21 s( 35.13%)p 1.84( 64.75%)d 0.00( 0.12%) 0.0002 0.5927 -0.0038 -0.0012 0.0011 -0.4714 0.0298 0.0050 0.0004 0.1083 0.0134 -0.0038 0.0015 0.6421 0.0028 -0.0119 0.0035 0.0033 -0.0056 -0.0190 -0.0083 0.0164 -0.0028 0.0108 -0.0004 0.0190 0.0027 23. (1.97031) BD ( 1) C 17 - C 18 ( 49.46%) 0.7033* C 17 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) -0.0001 0.5979 0.0235 -0.0006 -0.0006 0.7466 -0.0157 -0.0088 0.0001 0.2837 -0.0221 -0.0006 -0.0001 -0.0281 -0.0341 0.0055 -0.0010 0.0170 0.0035 -0.0112 0.0017 0.0068 -0.0049 0.0228 0.0039 -0.0036 -0.0092 ( 50.54%) 0.7109* C 18 s( 36.56%)p 1.73( 63.33%)d 0.00( 0.11%) -0.0001 0.6045 0.0150 -0.0018 -0.0004 -0.7484 0.0200 0.0094 -0.0008 -0.2645 -0.0062 0.0069 -0.0010 0.0393 -0.0321 0.0062 -0.0010 0.0209 0.0017 0.0026 -0.0006 0.0123 -0.0064 0.0187 0.0041 -0.0045 -0.0087 24. (1.97548) BD ( 1) C 17 - H 30 ( 62.07%) 0.7879* C 17 s( 29.40%)p 2.40( 70.55%)d 0.00( 0.05%) -0.0003 0.5418 -0.0197 0.0009 -0.0008 -0.4540 -0.0009 0.0029 0.0036 0.1241 0.0071 0.0000 0.0005 0.6956 0.0083 0.0026 -0.0015 -0.0013 -0.0033 -0.0156 -0.0083 0.0045 0.0002 0.0093 -0.0006 0.0063 0.0064 ( 37.93%) 0.6159* H 30 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0028 0.0005 0.0125 -0.0003 -0.0162 25. (1.97735) BD ( 1) C 18 - C 19 ( 49.72%) 0.7052* C 18 s( 34.93%)p 1.86( 64.94%)d 0.00( 0.13%) 0.0000 0.5910 0.0064 0.0013 0.0012 0.4808 -0.0270 -0.0031 -0.0011 -0.1044 -0.0093 0.0044 -0.0013 -0.6374 0.0017 0.0129 -0.0022 0.0023 -0.0053 -0.0215 -0.0076 0.0157 -0.0034 0.0123 -0.0009 0.0185 0.0019 ( 50.28%) 0.7091* C 19 s( 38.66%)p 1.58( 61.28%)d 0.00( 0.06%) 0.0001 0.6218 0.0042 -0.0002 -0.0001 -0.3822 -0.0074 0.0036 0.0014 0.1596 -0.0057 -0.0008 0.0005 0.6641 -0.0063 -0.0047 -0.0001 -0.0016 0.0059 -0.0141 0.0053 0.0087 0.0041 0.0046 0.0024 0.0132 -0.0011 26. (1.70217) BD ( 2) C 18 - C 19 ( 51.80%) 0.7197* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0017 0.0001 -0.0002 0.0000 -0.3261 -0.0070 -0.0061 -0.0008 0.8612 0.0180 0.0149 0.0026 -0.3885 -0.0077 -0.0068 -0.0011 0.0081 -0.0003 0.0027 0.0016 -0.0125 -0.0025 0.0023 0.0019 0.0114 0.0026 ( 48.20%) 0.6943* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0004 -0.0000 -0.0004 -0.0001 -0.3271 -0.0051 -0.0044 -0.0022 0.8584 0.0140 0.0116 0.0059 -0.3942 -0.0062 -0.0054 -0.0029 -0.0119 -0.0000 0.0024 0.0006 0.0091 -0.0007 0.0057 0.0013 -0.0068 0.0009 27. (1.97561) BD ( 1) C 18 - H 29 ( 60.06%) 0.7750* C 18 s( 28.36%)p 2.52( 71.60%)d 0.00( 0.04%) -0.0003 0.5322 -0.0176 -0.0000 -0.0009 0.3165 0.0102 -0.0034 -0.0009 0.4199 0.0031 -0.0017 -0.0015 0.6628 -0.0015 -0.0008 -0.0026 0.0079 0.0017 0.0071 0.0082 0.0112 0.0072 0.0024 -0.0048 0.0053 0.0056 ( 39.94%) 0.6320* H 29 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0006 -0.0070 -0.0101 -0.0166 28. (1.97156) BD ( 1) C 19 - C 20 ( 50.57%) 0.7111* C 19 s( 37.05%)p 1.70( 62.89%)d 0.00( 0.06%) -0.0002 0.6087 0.0009 -0.0005 -0.0002 -0.2710 -0.0341 0.0052 0.0012 -0.3932 -0.0078 0.0041 0.0006 -0.6320 0.0115 0.0046 0.0003 0.0073 0.0017 0.0075 -0.0072 0.0165 0.0003 -0.0000 0.0062 0.0112 -0.0003 ( 49.43%) 0.7031* C 20 s( 34.80%)p 1.87( 65.07%)d 0.00( 0.13%) 0.0002 0.5899 -0.0081 0.0005 0.0010 0.3382 -0.0337 -0.0008 -0.0017 0.4048 -0.0117 -0.0053 0.0011 0.6091 0.0025 -0.0111 0.0037 0.0134 0.0005 0.0061 0.0091 0.0258 0.0027 0.0054 -0.0055 0.0167 0.0014 29. (1.99071) BD ( 1) C 19 - O 24 ( 31.83%) 0.5642* C 19 s( 24.03%)p 3.16( 75.85%)d 0.00( 0.12%) 0.0002 -0.4900 0.0136 -0.0013 -0.0001 -0.8194 0.0336 0.0048 0.0053 -0.2867 0.0014 0.0025 0.0007 0.0560 -0.0247 0.0014 -0.0028 -0.0171 0.0049 0.0027 -0.0059 -0.0001 -0.0040 -0.0207 0.0100 0.0144 -0.0079 ( 68.17%) 0.8257* O 24 s( 33.09%)p 2.02( 66.72%)d 0.01( 0.19%) 0.0000 -0.5752 0.0066 -0.0025 0.0000 0.7713 -0.0111 -0.0083 -0.0019 0.2475 -0.0073 -0.0038 0.0007 -0.1034 -0.0063 -0.0013 0.0029 -0.0147 -0.0012 0.0236 0.0008 0.0026 0.0011 -0.0314 -0.0021 0.0127 0.0022 30. (1.97385) BD ( 1) C 20 - C 21 ( 50.31%) 0.7093* C 20 s( 36.63%)p 1.73( 63.27%)d 0.00( 0.11%) -0.0001 0.6050 -0.0152 -0.0010 -0.0005 -0.7428 0.0130 0.0119 -0.0019 -0.2807 0.0200 0.0019 0.0003 0.0132 0.0346 -0.0053 0.0022 0.0151 0.0037 -0.0115 0.0024 0.0071 -0.0049 0.0225 0.0039 -0.0035 -0.0092 ( 49.69%) 0.7049* C 21 s( 36.36%)p 1.75( 63.53%)d 0.00( 0.11%) -0.0000 0.6027 -0.0189 -0.0001 -0.0003 0.7534 -0.0217 -0.0108 0.0009 0.2521 0.0082 -0.0063 0.0012 -0.0457 0.0367 -0.0039 0.0018 0.0198 0.0031 0.0019 -0.0005 0.0115 -0.0056 0.0198 0.0051 -0.0048 -0.0091 31. (1.73422) BD ( 2) C 20 - C 21 ( 50.85%) 0.7131* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0016 -0.0008 -0.0002 -0.0001 -0.3303 -0.0083 -0.0071 -0.0001 0.8591 0.0220 0.0189 0.0006 -0.3891 -0.0101 -0.0083 -0.0004 -0.0103 -0.0056 0.0011 0.0027 0.0097 0.0009 0.0041 0.0045 -0.0076 -0.0002 ( 49.15%) 0.7010* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0062 -0.0000 -0.0004 -0.0001 -0.3181 -0.0064 -0.0084 -0.0001 0.8655 0.0173 0.0184 0.0003 -0.3853 -0.0059 -0.0082 -0.0004 0.0066 0.0059 -0.0077 -0.0029 0.0065 -0.0017 -0.0107 -0.0050 -0.0056 -0.0003 32. (1.97668) BD ( 1) C 20 - H 23 ( 60.29%) 0.7765* C 20 s( 28.43%)p 2.52( 71.53%)d 0.00( 0.04%) 0.0003 -0.5329 -0.0194 -0.0003 0.0005 -0.4714 -0.0063 0.0030 0.0033 0.1320 0.0002 0.0011 0.0003 0.6896 0.0055 -0.0000 -0.0022 -0.0011 0.0048 0.0117 0.0105 -0.0038 -0.0007 -0.0074 -0.0008 -0.0052 -0.0064 ( 39.71%) 0.6301* H 23 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0006 0.0125 -0.0026 -0.0166 33. (1.97718) BD ( 1) C 21 - H 22 ( 60.54%) 0.7781* C 21 s( 28.37%)p 2.52( 71.59%)d 0.00( 0.04%) 0.0003 -0.5323 -0.0183 -0.0010 0.0007 0.3257 0.0001 -0.0028 -0.0038 0.4173 0.0043 -0.0010 -0.0022 0.6600 0.0078 0.0017 -0.0015 -0.0081 -0.0023 -0.0068 -0.0086 -0.0105 -0.0071 -0.0021 0.0039 -0.0041 -0.0052 ( 39.46%) 0.6281* H 22 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0005 -0.0098 -0.0103 -0.0155 34. (1.99351) BD ( 1) O 24 - C 25 ( 67.88%) 0.8239* O 24 s( 28.57%)p 2.49( 71.20%)d 0.01( 0.23%) -0.0000 0.5335 -0.0316 -0.0010 -0.0000 0.3439 -0.0273 -0.0024 0.0008 0.4311 -0.0097 -0.0042 -0.0007 0.6380 0.0017 -0.0070 -0.0021 0.0086 -0.0001 0.0104 0.0021 0.0349 0.0009 -0.0050 -0.0016 0.0297 0.0008 ( 32.12%) 0.5667* C 25 s( 22.62%)p 3.42( 77.25%)d 0.01( 0.13%) 0.0001 0.4736 -0.0430 -0.0012 -0.0008 -0.3908 -0.0018 0.0087 -0.0005 -0.4517 0.0242 0.0041 -0.0008 -0.6420 0.0532 0.0014 -0.0012 0.0138 0.0038 0.0182 0.0062 0.0235 0.0069 -0.0015 -0.0011 0.0117 0.0036 35. (1.99488) BD ( 1) C 25 - H 26 ( 58.77%) 0.7666* C 25 s( 26.13%)p 2.82( 73.80%)d 0.00( 0.07%) 0.0000 0.5110 0.0126 -0.0009 0.0002 0.0244 -0.0110 0.0046 -0.0014 -0.4900 -0.0110 -0.0026 -0.0013 0.7050 0.0003 0.0016 -0.0001 -0.0040 0.0030 -0.0014 0.0008 -0.0201 -0.0060 -0.0027 -0.0057 0.0120 0.0009 ( 41.23%) 0.6421* H 26 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0055 -0.0002 -0.0011 0.0128 -0.0179 36. (1.99141) BD ( 1) C 25 - H 27 ( 59.00%) 0.7681* C 25 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) -0.0002 0.5023 -0.0026 0.0028 0.0001 0.8021 0.0130 0.0026 -0.0018 0.1952 0.0028 0.0013 -0.0001 -0.2557 -0.0046 0.0006 0.0013 0.0071 0.0009 -0.0098 -0.0075 -0.0059 0.0022 0.0150 0.0048 -0.0112 0.0027 ( 41.00%) 0.6403* H 27 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0010 -0.0003 -0.0215 -0.0050 0.0074 37. (1.99484) BD ( 1) C 25 - H 28 ( 58.85%) 0.7671* C 25 s( 26.16%)p 2.82( 73.77%)d 0.00( 0.07%) 0.0000 0.5114 0.0127 -0.0010 0.0002 -0.4488 -0.0152 0.0017 -0.0019 0.7179 -0.0009 0.0050 -0.0003 0.1435 -0.0043 -0.0018 -0.0006 -0.0164 -0.0071 -0.0088 0.0035 0.0039 0.0006 -0.0095 0.0000 -0.0111 -0.0039 ( 41.15%) 0.6415* H 28 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0055 -0.0002 0.0112 -0.0187 -0.0032 38. (1.99866) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0001 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 39. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 40. (1.99907) CR ( 1) C 3 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 0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 41. (1.99896) CR ( 1) C 4 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 42. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 43. (1.99899) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0002 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 44. (1.99924) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 45. (1.99978) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0001 -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 46. (1.99996) CR ( 1) F 14 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 47. (1.99967) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -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 48. (1.99876) 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 -0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 49. (1.99905) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99905) CR ( 1) C 18 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 0.0001 -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 51. (1.99872) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -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 52. (1.99905) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0003 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 53. (1.99907) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 -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 54. (1.99972) CR ( 1) O 24 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -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 55. (1.99926) CR ( 1) C 25 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 0.0001 -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 56. (1.19621) LP ( 1) C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0002 -0.0004 0.0007 -0.0001 -0.1920 -0.0062 -0.0040 0.0004 0.0221 0.0003 0.0001 -0.0001 0.9804 0.0277 0.0181 -0.0014 -0.0000 0.0001 -0.0139 0.0057 -0.0023 0.0008 0.0030 -0.0012 -0.0047 0.0017 57. (1.98432) LP ( 1) O 10 s( 59.33%)p 0.68( 40.60%)d 0.00( 0.07%) -0.0004 0.7701 0.0170 0.0004 0.0001 -0.2061 -0.0024 0.0003 -0.0017 0.6005 -0.0064 -0.0033 0.0050 -0.0534 -0.0003 0.0001 -0.0004 0.0131 0.0002 -0.0019 -0.0001 0.0034 0.0001 0.0170 0.0007 0.0142 0.0006 58. (1.88478) LP ( 2) O 10 s( 0.08%)p99.99( 99.71%)d 2.81( 0.21%) 0.0001 0.0254 -0.0053 0.0095 0.0000 0.9331 0.0145 -0.0000 -0.0014 0.3042 0.0038 0.0045 0.0003 0.1833 0.0029 0.0001 -0.0003 -0.0366 0.0014 0.0058 -0.0002 -0.0069 0.0002 0.0268 -0.0017 0.0016 -0.0005 59. (1.98985) LP ( 1) F 14 s( 75.67%)p 0.32( 24.32%)d 0.00( 0.00%) -0.0001 0.8699 0.0037 -0.0033 0.0000 0.0098 -0.0029 0.0001 0.0002 -0.1009 0.0000 0.0012 -0.0003 0.4826 -0.0003 -0.0047 0.0010 0.0002 0.0000 0.0003 -0.0003 0.0018 0.0000 0.0004 -0.0000 -0.0048 -0.0001 60. (1.97205) LP ( 2) F 14 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0000 0.0093 -0.0000 -0.0000 -0.0000 0.1445 0.0017 -0.0024 -0.0001 -0.9643 -0.0041 0.0014 -0.0000 -0.2212 -0.0006 0.0001 0.0002 0.0027 -0.0000 -0.0015 0.0001 0.0132 -0.0005 0.0021 -0.0000 0.0063 -0.0004 61. (1.96911) LP ( 3) F 14 s( 1.20%)p82.07( 98.78%)d 0.02( 0.02%) -0.0000 0.1097 -0.0029 0.0002 -0.0000 0.9599 -0.0008 0.0028 0.0004 0.1858 -0.0007 0.0027 0.0002 -0.1782 0.0022 0.0004 0.0003 0.0032 -0.0002 -0.0130 0.0004 -0.0032 0.0000 -0.0028 -0.0000 0.0040 0.0000 62. (1.95126) LP ( 1) O 15 s( 35.78%)p 1.79( 64.12%)d 0.00( 0.10%) -0.0002 0.5980 0.0133 -0.0013 -0.0000 -0.1695 0.0003 0.0000 -0.0009 -0.5492 -0.0100 -0.0058 -0.0020 -0.5573 -0.0105 -0.0061 -0.0008 -0.0096 0.0002 -0.0112 0.0012 -0.0231 0.0011 0.0162 -0.0019 -0.0046 0.0008 63. (1.83792) LP ( 2) O 15 s( 0.74%)p99.99( 99.14%)d 0.15( 0.11%) 0.0001 0.0861 0.0035 0.0003 -0.0001 0.1982 0.0010 0.0039 -0.0002 -0.6787 -0.0019 -0.0039 0.0000 0.7011 0.0012 0.0028 -0.0012 -0.0028 -0.0003 0.0097 -0.0001 0.0078 -0.0005 0.0214 -0.0008 0.0225 -0.0008 64. (1.96460) LP ( 1) O 24 s( 38.40%)p 1.60( 61.48%)d 0.00( 0.12%) -0.0002 0.6193 0.0231 -0.0008 0.0000 0.4193 0.0081 0.0053 0.0027 -0.1399 -0.0015 -0.0011 -0.0000 -0.6474 -0.0096 -0.0067 -0.0023 0.0106 -0.0019 0.0269 -0.0020 -0.0054 -0.0004 -0.0034 -0.0007 -0.0185 0.0014 65. (1.86574) LP ( 2) O 24 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0014 -0.0000 0.0001 0.0000 0.3290 0.0026 0.0012 -0.0002 -0.8550 -0.0060 -0.0028 0.0004 0.3992 0.0029 0.0013 -0.0002 0.0177 -0.0001 0.0036 -0.0008 -0.0242 0.0013 0.0014 -0.0011 0.0223 -0.0014 66. (0.00881) RY*( 1) C 1 s( 2.98%)p32.07( 95.68%)d 0.45( 1.33%) 0.0000 -0.0201 0.1713 -0.0076 0.0067 0.0283 -0.6903 0.0299 -0.0253 0.0048 0.2647 -0.0207 -0.0074 -0.0078 -0.6377 -0.0230 0.0115 0.0917 -0.0448 0.0086 -0.0024 -0.0177 0.0131 -0.0133 0.0403 -0.0017 -0.0235 67. (0.00802) RY*( 2) C 1 s( 1.49%)p52.28( 77.88%)d13.85( 20.63%) -0.0000 -0.0172 0.1062 0.0562 0.0128 -0.0121 -0.1397 -0.0226 0.0172 0.0202 0.7133 -0.0048 -0.0268 0.0479 0.4598 0.1851 0.0188 0.0006 -0.0005 -0.2877 0.0138 0.1616 -0.0339 0.1413 0.0556 -0.2702 -0.0085 68. (0.00589) RY*( 3) C 1 s( 7.18%)p 5.66( 40.66%)d 7.26( 52.16%) 0.0000 0.0058 0.2435 0.1118 0.0003 -0.0037 -0.1140 -0.0001 0.0635 -0.0107 -0.5343 -0.0405 0.0174 0.0422 -0.0799 0.3055 0.0220 -0.1339 0.0176 -0.4973 -0.0033 0.1720 0.0144 0.1052 -0.0041 -0.4637 -0.0081 69. (0.00451) RY*( 4) C 1 s( 5.00%)p17.44( 87.19%)d 1.56( 7.81%) -0.0000 -0.0016 0.2156 -0.0590 -0.0044 -0.0166 0.6701 -0.0267 0.0295 0.0039 0.3294 0.0220 -0.0352 -0.0036 -0.5574 -0.0099 0.0026 -0.1078 0.0667 -0.1004 -0.0405 0.1356 0.0117 0.0381 -0.0329 -0.1525 -0.0775 70. (0.00198) RY*( 5) C 1 s( 0.88%)p13.07( 11.44%)d99.99( 87.69%) 0.0000 -0.0120 0.0801 -0.0441 0.0154 0.0205 -0.0059 0.2875 -0.0590 -0.0080 -0.0203 -0.1022 0.0500 0.0060 0.0516 -0.0995 -0.0419 -0.0928 -0.0531 0.6215 0.1100 -0.0505 -0.0023 0.0665 0.1367 -0.6644 -0.0055 71. (0.00159) RY*( 6) C 1 s( 1.66%)p13.93( 23.07%)d45.44( 75.27%) 0.0000 -0.0013 -0.0538 0.1166 0.0092 -0.0029 0.0328 -0.0284 0.0436 -0.0189 0.1117 -0.4585 -0.0027 0.0006 -0.0176 0.0562 -0.0195 -0.3591 -0.0922 -0.1867 -0.0082 -0.6076 -0.0683 -0.4423 0.0422 -0.0800 0.0512 72. (0.00116) RY*( 7) C 1 s( 60.57%)p 0.17( 10.35%)d 0.48( 29.09%) -0.0000 0.0011 0.7711 -0.1045 -0.0082 -0.0113 -0.0059 -0.0810 0.0003 0.0116 -0.0603 -0.0798 -0.0543 -0.0086 0.1974 -0.2109 0.0116 0.0479 0.1352 0.0450 -0.0667 -0.3557 0.1022 0.2445 -0.1450 0.1564 -0.1472 73. (0.00061) RY*( 8) C 1 s( 10.43%)p 0.25( 2.58%)d 8.34( 86.99%) -0.0000 0.0061 0.3135 0.0769 0.0066 -0.0085 -0.0109 0.0052 0.0214 -0.0026 -0.0393 0.0595 0.1235 -0.0011 0.0446 0.0396 0.0357 -0.3928 -0.1188 0.1207 -0.0100 0.2589 -0.4767 -0.0740 0.5486 0.2924 0.0255 74. (0.00044) RY*( 9) C 1 s( 1.78%)p 4.18( 7.43%)d51.04( 90.79%) -0.0000 0.0035 -0.0604 0.1185 0.0094 -0.0007 0.1228 0.1524 -0.0969 0.0063 -0.0219 -0.0315 -0.0880 -0.0017 -0.0532 -0.0756 -0.0939 0.1783 -0.6534 -0.1968 0.2667 -0.2102 0.1318 0.3953 0.3234 0.0803 -0.1019 75. (0.00031) RY*(10) C 1 s( 2.78%)p14.78( 41.07%)d20.21( 56.15%) 0.0000 0.0059 0.1553 0.0601 -0.0040 0.0030 -0.0257 0.1762 -0.1656 -0.0031 0.0431 0.5786 -0.0648 -0.0009 0.0370 0.0962 0.0049 -0.3385 -0.4242 0.0415 -0.0975 -0.0793 0.0926 -0.1859 -0.4114 0.0035 0.1926 76. (0.00020) RY*(11) C 1 s( 0.32%)p71.96( 23.15%)d99.99( 76.53%) -0.0000 0.0070 0.0446 0.0236 0.0250 -0.0058 0.0289 -0.0188 -0.1427 0.0023 0.0448 -0.1184 0.2467 -0.0001 -0.0511 0.3606 0.0186 -0.1799 0.1880 0.1258 0.1368 -0.0341 0.4925 0.2368 0.1522 0.1864 0.5526 77. (0.00016) RY*(12) C 1 s( 25.41%)p 0.58( 14.83%)d 2.35( 59.76%) 0.0000 -0.0033 0.2350 0.4384 -0.0817 0.0145 0.0944 -0.2064 -0.0502 -0.0069 -0.0006 0.2182 0.1082 0.0028 0.0203 0.1565 0.0993 0.4341 0.0405 0.1016 0.3648 -0.0411 0.1176 -0.4673 0.1437 -0.0635 -0.0749 78. (0.00012) RY*(13) C 1 s( 4.43%)p14.91( 66.11%)d 6.64( 29.45%) -0.0000 0.0025 0.1627 0.1291 0.0347 0.0069 0.0697 0.4395 -0.1926 0.0062 -0.0138 -0.3765 -0.3963 0.0045 0.0021 0.3099 -0.1756 0.2656 -0.0077 0.0781 0.0203 0.1823 -0.2437 -0.0857 -0.2311 0.1813 0.1765 79. (0.00008) RY*(14) C 1 s( 2.04%)p32.99( 67.47%)d14.91( 30.49%) 80. (0.00006) RY*(15) C 1 s( 11.00%)p 2.96( 32.51%)d 5.14( 56.49%) 81. (0.00004) RY*(16) C 1 s( 16.72%)p 3.34( 55.85%)d 1.64( 27.43%) 82. (0.00001) RY*(17) C 1 s( 0.17%)p99.99( 98.08%)d10.51( 1.75%) 83. (0.00001) RY*(18) C 1 s( 4.43%)p 9.47( 41.91%)d12.12( 53.66%) 84. (0.00001) RY*(19) C 1 s( 46.80%)p 0.24( 11.41%)d 0.89( 41.79%) 85. (0.00002) RY*(20) C 1 s( 1.87%)p42.52( 79.52%)d 9.95( 18.61%) 86. (0.00000) RY*(21) C 1 s( 90.22%)p 0.01( 1.28%)d 0.09( 8.50%) 87. (0.00001) RY*(22) C 1 s( 1.94%)p 5.68( 11.05%)d44.75( 87.01%) 88. (0.00498) RY*( 1) C 2 s( 0.61%)p99.99( 89.86%)d15.76( 9.54%) 0.0000 0.0208 -0.0384 0.0639 0.0082 -0.0165 0.5909 -0.0562 0.0365 -0.0061 0.6805 -0.0367 0.0201 -0.0071 0.2823 0.0029 0.0018 -0.0997 0.2467 0.0623 -0.0102 -0.0539 0.0711 -0.0210 0.1025 -0.0413 0.0025 89. (0.00285) RY*( 2) C 2 s( 0.97%)p96.69( 94.05%)d 5.12( 4.98%) -0.0000 -0.0096 0.0976 -0.0108 0.0009 0.0201 0.0218 -0.0151 -0.0732 -0.0176 -0.3554 0.0336 0.0489 -0.0114 0.8965 -0.0013 0.0062 0.0909 -0.0819 0.1400 -0.0061 -0.0941 0.0554 0.0011 -0.0406 0.0398 -0.0023 90. (0.00172) RY*( 3) C 2 s( 11.98%)p 7.12( 85.27%)d 0.23( 2.75%) -0.0000 -0.0137 0.3457 -0.0086 0.0024 0.0232 0.7179 -0.0761 -0.1267 -0.0241 -0.4583 0.1034 0.1308 0.0136 -0.2655 -0.0284 -0.0713 0.1182 -0.0079 0.0044 -0.0410 0.0577 -0.0297 0.0700 -0.0309 -0.0411 0.0041 91. (0.00102) RY*( 4) C 2 s( 61.20%)p 0.30( 18.07%)d 0.34( 20.73%) 0.0000 -0.0027 0.7791 0.0532 -0.0453 0.0141 -0.2138 0.0070 -0.0546 0.0149 0.3538 -0.0065 -0.0408 -0.0020 0.0017 -0.0610 0.0313 0.2135 -0.2459 0.0755 0.0091 -0.0756 -0.0512 0.1517 -0.1266 -0.1993 0.0915 92. (0.00045) RY*( 5) C 2 s( 1.75%)p 7.87( 13.78%)d48.28( 84.47%) -0.0000 -0.0063 0.0090 0.1288 0.0280 0.0055 -0.0003 0.1595 -0.0560 0.0027 -0.0987 -0.0213 0.0693 0.0034 -0.0855 -0.2942 0.0158 -0.1574 0.1414 -0.1278 0.2881 -0.8171 0.1276 0.0292 -0.0049 -0.0317 0.1218 93. (0.00028) RY*( 6) C 2 s( 19.68%)p 0.53( 10.37%)d 3.55( 69.95%) 0.0000 0.0004 0.3327 0.2935 -0.0026 0.0148 -0.1074 0.0934 0.0648 0.0078 -0.0709 0.1645 0.1236 0.0021 -0.0178 0.1590 -0.0774 -0.7041 0.1704 0.2577 -0.1318 0.0554 -0.0542 -0.1264 0.0082 0.2108 -0.1567 94. (0.00022) RY*( 7) C 2 s( 2.50%)p15.11( 37.78%)d23.87( 59.72%) 0.0000 0.0269 0.0546 0.1297 0.0670 -0.0037 -0.0235 -0.4841 -0.0257 -0.0092 0.0776 -0.1587 0.1703 -0.0079 0.0060 0.2606 -0.1181 0.0318 -0.1287 -0.3645 0.0889 -0.1253 0.1333 0.2568 -0.1483 0.4964 -0.2664 95. (0.00018) RY*( 8) C 2 s( 5.89%)p 6.02( 35.45%)d 9.96( 58.66%) 0.0000 0.0074 0.1404 0.1918 0.0482 -0.0063 -0.0508 0.4372 -0.3058 0.0048 0.0506 -0.0271 0.1495 -0.0063 0.0055 0.1490 -0.1390 0.3369 0.0908 -0.2378 0.0523 0.0739 0.1151 -0.3926 0.4099 0.2336 -0.1008 96. (0.00016) RY*( 9) C 2 s( 1.93%)p19.12( 36.94%)d31.65( 61.13%) -0.0000 -0.0143 0.0790 -0.0581 0.0974 0.0056 -0.1564 -0.4031 -0.2686 0.0014 -0.0559 -0.0422 0.2980 -0.0053 0.0639 -0.0749 0.0820 -0.2609 0.1331 -0.2709 0.1042 0.1888 0.0797 0.0486 0.4340 -0.4407 0.1196 97. (0.00013) RY*(10) C 2 s( 10.16%)p 2.64( 26.77%)d 6.21( 63.07%) 0.0000 -0.0044 -0.0202 0.2995 -0.1071 -0.0164 -0.0325 -0.3203 0.2692 0.0218 -0.0064 0.0574 0.2625 -0.0044 -0.0157 -0.1331 0.0236 0.1788 0.0060 -0.0719 -0.1207 -0.0395 0.0802 -0.6477 -0.3170 -0.2186 -0.0565 98. (0.00012) RY*(11) C 2 s( 2.42%)p15.16( 36.69%)d25.16( 60.89%) 0.0000 0.0047 -0.0895 0.0844 0.0952 -0.0103 -0.0792 -0.3087 -0.0676 0.0004 0.0804 0.4046 0.1955 0.0129 -0.0723 -0.1914 0.1013 0.2511 0.0145 0.4525 0.2336 -0.0547 -0.3304 0.0083 0.2741 0.3076 0.0659 99. (0.00010) RY*(12) C 2 s( 0.99%)p18.00( 17.74%)d82.47( 81.27%) 100. (0.00007) RY*(13) C 2 s( 15.97%)p 2.70( 43.11%)d 2.56( 40.93%) 101. (0.00005) RY*(14) C 2 s( 8.73%)p 7.78( 67.96%)d 2.67( 23.30%) 102. (0.00004) RY*(15) C 2 s( 16.53%)p 1.99( 32.89%)d 3.06( 50.58%) 103. (0.00003) RY*(16) C 2 s( 2.16%)p36.04( 77.98%)d 9.17( 19.85%) 104. (0.00001) RY*(17) C 2 s( 38.27%)p 0.77( 29.58%)d 0.84( 32.15%) 105. (0.00001) RY*(18) C 2 s( 3.65%)p12.71( 46.36%)d13.71( 49.99%) 106. (0.00000) RY*(19) C 2 s( 94.27%)p 0.03( 2.86%)d 0.03( 2.87%) 107. (0.00000) RY*(20) C 2 s( 0.22%)p49.49( 10.90%)d99.99( 88.88%) 108. (0.00001) RY*(21) C 2 s( 0.09%)p99.99( 76.28%)d99.99( 23.63%) 109. (0.00000) RY*(22) C 2 s( 0.21%)p44.75( 9.48%)d99.99( 90.31%) 110. (0.00628) RY*( 1) C 3 s( 0.45%)p99.99( 91.47%)d17.87( 8.07%) -0.0000 0.0197 0.0479 -0.0419 0.0090 0.0006 -0.2653 0.0251 -0.0186 -0.0249 0.9133 -0.0268 -0.0021 0.0009 -0.0884 -0.0015 0.0004 0.0256 -0.0921 0.0260 -0.0501 -0.0028 -0.0218 0.0512 -0.2522 -0.0388 0.0151 111. (0.00375) RY*( 2) C 3 s( 1.26%)p76.03( 96.14%)d 2.05( 2.60%) -0.0000 0.0098 0.0862 0.0702 -0.0137 0.0337 0.9284 -0.0214 -0.0478 -0.0084 0.2436 -0.1021 0.0350 0.0064 0.1558 -0.0091 -0.0105 -0.0150 -0.0575 0.0492 -0.0163 -0.0136 -0.0055 0.1094 -0.0730 -0.0433 0.0189 112. (0.00110) RY*( 3) C 3 s( 12.90%)p 3.56( 45.96%)d 3.19( 41.14%) -0.0000 0.0016 0.3582 0.0220 0.0135 -0.0001 0.0828 0.0447 -0.0016 -0.0058 -0.0825 -0.0097 0.0053 0.0250 -0.6477 -0.1238 -0.0911 0.0401 -0.0250 -0.4462 -0.3294 -0.1987 -0.0044 0.1754 -0.0058 -0.1197 -0.1300 113. (0.00096) RY*( 4) C 3 s( 67.54%)p 0.23( 15.21%)d 0.26( 17.25%) -0.0000 0.0041 0.8197 0.0577 0.0128 0.0124 -0.1396 0.1085 -0.1703 -0.0140 -0.1153 0.0024 0.0328 -0.0052 0.2605 0.0960 0.0002 -0.0381 0.1198 0.2084 0.0743 0.1199 -0.0105 0.2156 -0.2008 0.0800 0.0098 114. (0.00056) RY*( 5) C 3 s( 0.06%)p99.99( 27.46%)d99.99( 72.48%) 0.0000 0.0006 0.0208 0.0063 0.0120 -0.0021 -0.0434 -0.2412 0.4031 0.0055 -0.1283 0.0107 0.1416 -0.0003 0.0844 -0.0339 0.0844 0.4804 -0.5775 0.0235 -0.0288 0.1588 -0.1489 0.2793 -0.1738 0.0322 -0.0488 115. (0.00050) RY*( 6) C 3 s( 0.03%)p99.99( 26.23%)d99.99( 73.75%) 0.0000 -0.0011 0.0153 -0.0038 0.0021 -0.0026 0.0214 0.0702 0.0369 0.0004 -0.0562 -0.0372 0.0370 -0.0020 -0.2812 -0.4129 -0.0028 0.0974 -0.0817 0.5357 0.2341 -0.4726 0.3162 -0.0023 -0.1148 0.1988 0.0589 116. (0.00036) RY*( 7) C 3 s( 13.05%)p 0.26( 3.43%)d 6.40( 83.52%) -0.0000 0.0077 0.3409 0.1193 -0.0029 0.0206 0.0377 -0.0287 0.0222 -0.0167 0.1588 -0.0226 0.0703 0.0035 0.0085 -0.0097 0.0039 0.3500 -0.1365 -0.1199 0.1635 0.0073 0.0219 -0.6426 0.4561 0.1614 -0.0738 117. (0.00021) RY*( 8) C 3 s( 4.20%)p20.57( 86.41%)d 2.24( 9.39%) -0.0000 0.0061 -0.0874 0.1839 -0.0227 0.0062 -0.0379 0.4894 0.3390 -0.0029 -0.0153 -0.6542 0.2343 0.0008 -0.0036 0.1539 0.0364 0.1521 0.2403 -0.0366 0.0080 0.0274 0.0414 0.0373 -0.0528 0.0256 -0.0659 118. (0.00014) RY*( 9) C 3 s( 1.47%)p 4.55( 6.70%)d62.42( 91.83%) -0.0000 0.0318 -0.0762 -0.0336 0.0822 -0.0076 0.0135 -0.0876 -0.1308 -0.0093 -0.0145 -0.1723 -0.0804 0.0005 0.0423 -0.0611 0.0001 -0.2204 -0.1074 -0.2366 0.0222 0.0179 -0.0568 -0.0149 -0.2162 0.7707 -0.3966 119. (0.00009) RY*(10) C 3 s( 1.75%)p22.70( 39.66%)d33.53( 58.59%) 120. (0.00007) RY*(11) C 3 s( 46.29%)p 0.28( 12.81%)d 0.88( 40.90%) 121. (0.00006) RY*(12) C 3 s( 4.43%)p 9.17( 40.65%)d12.38( 54.91%) 122. (0.00003) RY*(13) C 3 s( 8.26%)p 7.19( 59.35%)d 3.92( 32.40%) 123. (0.00002) RY*(14) C 3 s( 1.28%)p54.13( 69.44%)d22.82( 29.27%) 124. (0.00001) RY*(15) C 3 s( 39.20%)p 0.57( 22.29%)d 0.98( 38.51%) 125. (0.00001) RY*(16) C 3 s( 0.19%)p99.99( 42.08%)d99.99( 57.73%) 126. (0.00001) RY*(17) C 3 s( 2.52%)p10.71( 27.03%)d27.92( 70.45%) 127. (0.00000) RY*(18) C 3 s( 1.02%)p16.21( 16.55%)d80.73( 82.43%) 128. (0.00001) RY*(19) C 3 s( 0.04%)p99.99( 98.14%)d46.83( 1.82%) 129. (0.00001) RY*(20) C 3 s( 89.52%)p 0.08( 6.73%)d 0.04( 3.75%) 130. (0.00001) RY*(21) C 3 s( 4.36%)p13.06( 56.94%)d 8.88( 38.70%) 131. (0.00000) RY*(22) C 3 s( 0.26%)p36.12( 9.53%)d99.99( 90.20%) 132. (0.00706) RY*( 1) C 4 s( 3.73%)p24.11( 90.03%)d 1.67( 6.23%) -0.0000 -0.0097 0.1928 -0.0074 0.0048 -0.0077 0.6379 -0.0915 0.0302 -0.0070 -0.6784 0.0554 0.0189 -0.0010 0.1412 -0.0194 0.0046 -0.0132 0.0544 -0.0003 -0.0291 0.0034 0.0041 0.1139 -0.1974 0.0723 -0.0333 133. (0.00348) RY*( 2) C 4 s( 0.07%)p99.99( 88.55%)d99.99( 11.38%) -0.0000 -0.0005 0.0249 -0.0035 0.0049 -0.0070 0.1350 0.0463 0.0113 -0.0002 -0.0582 0.0153 -0.0012 0.0340 -0.9080 -0.1850 -0.0380 0.0332 -0.0117 0.3116 -0.0492 -0.0317 -0.0381 -0.0638 0.0077 0.0794 -0.0117 134. (0.00346) RY*( 3) C 4 s( 0.18%)p99.99( 90.45%)d51.29( 9.37%) 0.0000 0.0057 0.0184 0.0369 0.0097 -0.0088 -0.6649 0.1156 0.0058 -0.0180 -0.6403 0.1839 0.0302 -0.0042 -0.0525 0.0308 0.0049 0.1454 -0.2420 0.0126 -0.0030 0.0289 -0.0467 0.0712 -0.0312 -0.0684 0.0103 135. (0.00123) RY*( 4) C 4 s( 76.24%)p 0.11( 8.11%)d 0.21( 15.65%) 0.0000 0.0067 0.8728 -0.0198 0.0108 0.0065 -0.0587 0.1038 0.0105 -0.0039 0.1880 -0.1739 0.0127 0.0010 0.0071 0.0294 0.0056 0.2715 -0.1075 0.0454 0.0212 0.0544 -0.0133 0.2541 0.0269 0.0063 -0.0175 136. (0.00064) RY*( 5) C 4 s( 0.37%)p18.54( 6.82%)d99.99( 92.81%) -0.0000 0.0076 0.0510 -0.0077 -0.0310 -0.0019 0.1238 -0.0731 -0.2034 0.0092 -0.0225 0.0450 -0.0228 -0.0009 0.0283 0.0059 -0.0473 0.5106 -0.2453 -0.2143 0.0420 0.0699 -0.0760 -0.7135 0.1059 0.1489 -0.0800 137. (0.00054) RY*( 6) C 4 s( 11.51%)p 1.80( 20.70%)d 5.89( 67.78%) 0.0000 0.0071 0.3014 0.1470 -0.0512 -0.0011 -0.1436 0.1349 0.1874 -0.0094 -0.1342 0.0424 0.3334 -0.0003 -0.0252 0.0277 0.0264 -0.3653 0.4985 -0.1385 0.0437 -0.1094 0.0402 -0.3991 0.2686 0.1564 -0.0737 138. (0.00031) RY*( 7) C 4 s( 0.04%)p23.72( 1.05%)d99.99( 98.91%) 0.0000 0.0011 0.0146 0.0113 -0.0099 -0.0010 -0.0108 0.0155 0.0043 -0.0000 -0.0071 0.0439 0.0145 0.0017 0.0177 -0.0675 0.0551 -0.0568 -0.0896 0.1801 0.3833 0.3977 0.7829 -0.0921 -0.0620 0.0829 0.0907 139. (0.00026) RY*( 8) C 4 s( 0.12%)p99.99( 23.22%)d99.99( 76.66%) 0.0000 0.0023 -0.0110 0.0330 0.0055 0.0014 0.0345 -0.0493 0.0233 -0.0009 -0.0031 0.0000 0.0025 -0.0021 -0.1595 0.4374 -0.1061 -0.0923 -0.0598 -0.2351 -0.5974 0.4763 0.1889 0.0677 0.1404 -0.0159 -0.2350 140. (0.00015) RY*( 9) C 4 s( 3.13%)p 3.21( 10.04%)d27.76( 86.83%) -0.0000 -0.0276 0.0431 0.1539 -0.0705 -0.0093 0.0633 -0.2384 0.0385 -0.0004 -0.0781 -0.1335 0.1135 -0.0026 0.0237 -0.0164 0.0203 0.1000 0.0831 0.2311 -0.0559 0.0421 0.0425 -0.1686 0.2180 -0.8349 0.1354 141. (0.00012) RY*(10) C 4 s( 17.94%)p 0.61( 10.99%)d 3.96( 71.07%) 0.0000 -0.0000 -0.1514 0.3210 0.2311 0.0123 0.1896 0.0938 0.0819 -0.0136 -0.0410 -0.0304 0.2324 0.0025 0.0315 0.0220 -0.0009 0.0329 -0.3417 0.0188 0.2168 -0.0209 -0.0653 0.2544 0.6750 0.1406 -0.0267 142. (0.00010) RY*(11) C 4 s( 32.22%)p 1.45( 46.59%)d 0.66( 21.19%) 143. (0.00008) RY*(12) C 4 s( 4.68%)p11.88( 55.63%)d 8.48( 39.69%) 144. (0.00003) RY*(13) C 4 s( 3.65%)p12.72( 46.39%)d13.70( 49.96%) 145. (0.00003) RY*(14) C 4 s( 32.27%)p 1.60( 51.75%)d 0.50( 15.98%) 146. (0.00003) RY*(15) C 4 s( 9.19%)p 7.34( 67.40%)d 2.55( 23.41%) 147. (0.00001) RY*(16) C 4 s( 4.96%)p13.49( 66.88%)d 5.68( 28.16%) 148. (0.00000) RY*(17) C 4 s( 1.21%)p 2.09( 2.53%)d79.59( 96.26%) 149. (0.00000) RY*(18) C 4 s( 0.11%)p99.99( 98.23%)d14.48( 1.66%) 150. (0.00000) RY*(19) C 4 s( 82.92%)p 0.14( 11.85%)d 0.06( 5.23%) 151. (0.00001) RY*(20) C 4 s( 6.39%)p12.87( 82.22%)d 1.78( 11.39%) 152. (0.00001) RY*(21) C 4 s( 8.43%)p 2.10( 17.66%)d 8.77( 73.91%) 153. (0.00000) RY*(22) C 4 s( 0.76%)p 3.93( 3.00%)d99.99( 96.24%) 154. (0.00679) RY*( 1) C 5 s( 0.26%)p99.99( 91.53%)d31.83( 8.22%) -0.0000 0.0170 -0.0246 0.0408 -0.0050 0.0190 -0.8292 0.0655 -0.0084 0.0168 -0.4375 0.0254 0.0004 0.0046 -0.1750 0.0035 0.0011 -0.0681 0.2566 -0.0027 0.0182 -0.0102 0.0489 -0.0239 0.0894 0.0101 -0.0137 155. (0.00272) RY*( 2) C 5 s( 3.29%)p28.67( 94.18%)d 0.77( 2.53%) -0.0000 0.0122 0.1751 0.0436 0.0115 0.0281 0.4549 -0.0340 -0.0936 -0.0255 -0.8298 0.1740 0.0243 0.0047 0.0594 -0.0083 -0.0206 -0.0915 0.0350 0.0180 0.0167 -0.0271 -0.0038 -0.0719 0.0815 -0.0466 0.0192 156. (0.00146) RY*( 3) C 5 s( 0.21%)p99.99( 50.02%)d99.99( 49.77%) -0.0000 0.0011 0.0422 0.0161 0.0043 0.0022 -0.1030 -0.1109 -0.0051 -0.0011 -0.0171 0.0150 0.0031 0.0001 0.5263 0.4417 0.0686 -0.0642 -0.0340 -0.5618 0.0044 0.2742 0.2484 0.0664 0.0172 -0.1870 -0.0134 157. (0.00075) RY*( 4) C 5 s( 45.63%)p 0.22( 9.84%)d 0.98( 44.53%) -0.0000 0.0039 0.6617 -0.1324 0.0303 0.0045 0.0656 -0.0309 -0.0245 0.0066 0.2313 -0.0493 -0.1141 0.0064 -0.1500 -0.0231 -0.0204 -0.4791 0.3847 -0.0836 0.0290 0.0001 0.1131 -0.1069 0.1295 0.0886 -0.1052 158. (0.00062) RY*( 5) C 5 s( 13.24%)p 2.44( 32.28%)d 4.12( 54.48%) -0.0000 0.0066 0.3632 -0.0163 -0.0128 0.0150 -0.0751 0.1623 -0.2598 -0.0013 -0.0972 -0.3101 0.2983 -0.0038 0.1392 0.0755 -0.0590 0.1215 -0.0391 0.0539 -0.0043 -0.1443 -0.0610 0.3931 -0.5576 0.1737 -0.0735 159. (0.00053) RY*( 6) C 5 s( 0.15%)p99.99( 41.86%)d99.99( 58.00%) 0.0000 -0.0020 0.0224 0.0235 0.0207 0.0003 -0.0978 -0.0190 0.0336 0.0003 0.0609 0.0424 -0.1265 -0.0174 0.6146 -0.0388 0.0807 -0.0208 0.1424 0.1742 0.2057 -0.6501 -0.1424 -0.1439 0.1160 0.0078 0.0970 160. (0.00025) RY*( 7) C 5 s( 10.81%)p 4.75( 51.41%)d 3.49( 37.78%) -0.0000 0.0137 0.2782 0.0966 0.1457 0.0215 -0.0286 0.5505 0.1026 -0.0025 -0.0086 0.1630 -0.3991 0.0039 0.0143 0.1140 0.0119 0.3989 -0.1422 -0.0921 0.0242 0.0980 -0.0638 -0.3273 -0.0722 0.1961 -0.1579 161. (0.00019) RY*( 8) C 5 s( 4.40%)p 9.94( 43.73%)d11.79( 51.87%) -0.0000 0.0092 0.1552 0.1382 -0.0267 0.0119 -0.0614 -0.5833 -0.1608 0.0028 -0.0291 -0.2016 0.0437 0.0035 -0.0012 -0.1520 -0.0275 0.3798 -0.1266 -0.1658 0.1195 0.0192 -0.0098 -0.1840 0.2358 0.4258 -0.2130 162. (0.00014) RY*( 9) C 5 s( 23.54%)p 1.51( 35.57%)d 1.74( 40.90%) 0.0000 -0.0198 0.0626 0.4776 -0.0543 0.0029 -0.0111 -0.1012 -0.0777 -0.0182 -0.0295 -0.5238 -0.2420 -0.0004 -0.0304 0.0019 -0.0648 -0.0775 -0.0436 0.1069 -0.1005 0.0389 -0.0135 -0.3612 -0.2140 -0.4324 0.1206 163. (0.00011) RY*(10) C 5 s( 0.40%)p69.71( 27.54%)d99.99( 72.06%) -0.0000 -0.0009 0.0530 -0.0007 -0.0337 0.0018 -0.0875 -0.0184 -0.0862 0.0018 0.0158 0.0655 0.0571 -0.0092 0.4302 -0.1629 0.2014 -0.0890 0.0616 0.4457 -0.4545 0.4804 -0.1623 -0.0745 0.0596 0.1252 -0.1473 164. (0.00008) RY*(11) C 5 s( 46.90%)p 0.09( 4.08%)d 1.05( 49.03%) 165. (0.00006) RY*(12) C 5 s( 16.15%)p 1.29( 20.88%)d 3.90( 62.96%) 166. (0.00003) RY*(13) C 5 s( 0.27%)p99.99( 56.48%)d99.99( 43.25%) 167. (0.00002) RY*(14) C 5 s( 9.68%)p 8.12( 78.60%)d 1.21( 11.72%) 168. (0.00000) RY*(15) C 5 s( 87.22%)p 0.08( 6.69%)d 0.07( 6.08%) 169. (0.00000) RY*(16) C 5 s( 0.31%)p14.58( 4.48%)d99.99( 95.21%) 170. (0.00001) RY*(17) C 5 s( 0.03%)p99.99( 72.46%)d99.99( 27.51%) 171. (0.00001) RY*(18) C 5 s( 0.42%)p26.09( 11.05%)d99.99( 88.53%) 172. (0.00001) RY*(19) C 5 s( 8.26%)p 3.91( 32.29%)d 7.19( 59.45%) 173. (0.00000) RY*(20) C 5 s( 1.21%)p76.29( 92.34%)d 5.33( 6.45%) 174. (0.00001) RY*(21) C 5 s( 27.35%)p 1.45( 39.77%)d 1.20( 32.88%) 175. (0.00000) RY*(22) C 5 s( 0.42%)p 7.40( 3.09%)d99.99( 96.49%) 176. (0.00579) RY*( 1) C 6 s( 0.37%)p99.99( 89.22%)d28.01( 10.40%) -0.0000 0.0197 0.0542 0.0185 -0.0071 -0.0013 0.1350 0.0348 -0.0214 0.0200 -0.9276 0.0811 -0.0256 -0.0023 0.0632 0.0154 -0.0010 0.0679 -0.1082 0.0496 -0.0502 0.0211 -0.0242 0.1486 -0.2415 -0.0356 -0.0012 177. (0.00412) RY*( 2) C 6 s( 0.31%)p99.99( 97.35%)d 7.64( 2.34%) -0.0000 0.0010 0.0457 0.0293 0.0105 0.0049 -0.2389 0.0407 -0.0161 0.0025 0.0422 -0.0164 -0.0040 -0.0203 0.9536 -0.0011 0.0509 0.0489 -0.0069 0.1219 0.0028 0.0030 -0.0638 -0.0226 -0.0032 0.0389 -0.0034 178. (0.00288) RY*( 3) C 6 s( 6.25%)p14.88( 93.00%)d 0.12( 0.75%) 0.0000 0.0148 0.2489 -0.0191 -0.0020 -0.0533 -0.9030 0.1248 0.1593 0.0036 -0.1097 -0.0040 -0.0142 -0.0076 -0.2372 0.0263 0.0383 0.0379 -0.0353 -0.0031 -0.0168 -0.0109 0.0030 0.0635 -0.0155 -0.0058 -0.0074 179. (0.00085) RY*( 4) C 6 s( 72.53%)p 0.15( 10.91%)d 0.23( 16.56%) -0.0000 0.0025 0.8503 -0.0184 0.0446 -0.0038 0.2411 -0.0782 0.0961 0.0186 0.1648 -0.0019 -0.0535 -0.0005 0.0308 0.0643 -0.0127 0.0131 0.0617 -0.0675 -0.0602 -0.0627 0.0240 0.3276 -0.1579 0.1064 -0.0732 180. (0.00046) RY*( 5) C 6 s( 2.70%)p 7.24( 19.58%)d28.75( 77.72%) -0.0000 -0.0151 0.1322 0.0960 0.0108 -0.0039 0.0113 -0.2281 0.2481 -0.0035 -0.1163 -0.0988 0.0638 -0.0018 0.0336 -0.0603 0.2234 -0.3790 0.4070 0.0039 0.3301 0.2207 -0.0610 -0.0927 0.0779 -0.4753 0.2569 181. (0.00040) RY*( 6) C 6 s( 0.81%)p12.50( 10.06%)d99.99( 89.13%) -0.0000 -0.0008 0.0870 -0.0214 -0.0051 -0.0042 0.0290 -0.0765 0.1800 0.0068 -0.1290 -0.0695 0.0424 0.0003 0.0743 0.1724 -0.0545 0.0895 0.0707 -0.3164 -0.1685 -0.6628 0.2605 -0.4025 0.1711 -0.2238 -0.0357 182. (0.00031) RY*( 7) C 6 s( 9.67%)p 2.04( 19.75%)d 7.30( 70.58%) 0.0000 -0.0064 -0.0914 0.2966 -0.0167 -0.0021 -0.0104 -0.2014 0.2260 -0.0087 -0.0327 -0.1867 -0.0969 0.0029 -0.0437 -0.1577 -0.1832 -0.1168 0.2348 0.6007 -0.4068 -0.1416 0.1413 0.1634 0.1357 0.0552 -0.1502 183. (0.00020) RY*( 8) C 6 s( 6.40%)p 2.01( 12.87%)d12.61( 80.73%) 0.0000 0.0190 0.2215 0.1183 0.0245 -0.0075 0.0028 -0.1070 0.0190 0.0169 -0.1214 0.2760 -0.0556 -0.0056 -0.0114 -0.0740 -0.1299 -0.0573 0.1477 -0.1078 -0.2348 0.4061 -0.1303 -0.6050 0.1768 0.3221 -0.1804 184. (0.00017) RY*( 9) C 6 s( 13.44%)p 1.61( 21.69%)d 4.83( 64.87%) 0.0000 0.0280 -0.2147 0.2957 -0.0091 0.0057 -0.0573 -0.2553 0.1940 0.0040 -0.0609 0.2069 -0.0721 0.0020 0.0319 0.1749 0.1655 -0.1801 0.1516 -0.2712 0.3210 -0.1875 0.0898 0.2420 0.0218 0.5566 -0.0679 185. (0.00013) RY*(10) C 6 s( 7.54%)p 4.76( 35.88%)d 7.50( 56.58%) 0.0000 -0.0066 -0.0241 0.2645 -0.0693 -0.0273 -0.0842 -0.4445 -0.1942 -0.0087 0.0567 0.1057 -0.2982 -0.0060 -0.0232 -0.0810 -0.0718 0.6667 0.1644 -0.0690 0.1217 0.0756 0.0198 0.0297 -0.1075 -0.2365 0.0121 186. (0.00008) RY*(11) C 6 s( 7.48%)p 5.02( 37.55%)d 7.35( 54.97%) 187. (0.00005) RY*(12) C 6 s( 5.11%)p 3.84( 19.63%)d14.72( 75.26%) 188. (0.00005) RY*(13) C 6 s( 4.65%)p10.37( 48.25%)d10.12( 47.09%) 189. (0.00003) RY*(14) C 6 s( 5.69%)p11.00( 62.61%)d 5.57( 31.69%) 190. (0.00001) RY*(15) C 6 s( 7.95%)p 9.80( 77.91%)d 1.78( 14.13%) 191. (0.00002) RY*(16) C 6 s( 55.25%)p 0.67( 37.24%)d 0.14( 7.51%) 192. (0.00001) RY*(17) C 6 s( 2.30%)p33.08( 76.22%)d 9.32( 21.48%) 193. (0.00000) RY*(18) C 6 s( 0.26%)p 5.49( 1.41%)d99.99( 98.33%) 194. (0.00001) RY*(19) C 6 s( 0.27%)p99.99( 86.24%)d50.85( 13.49%) 195. (0.00000) RY*(20) C 6 s( 89.33%)p 0.07( 6.14%)d 0.05( 4.53%) 196. (0.00001) RY*(21) C 6 s( 1.16%)p28.62( 33.07%)d56.93( 65.78%) 197. (0.00000) RY*(22) C 6 s( 0.67%)p 5.33( 3.58%)d99.99( 95.75%) 198. (0.00106) RY*( 1) H 7 s( 99.49%)p 0.01( 0.51%) -0.0023 0.9974 -0.0007 -0.0656 0.0183 -0.0222 199. (0.00031) RY*( 2) H 7 s( 8.25%)p11.12( 91.75%) 0.0006 0.0081 0.2871 -0.2060 -0.0347 0.9348 200. (0.00020) RY*( 3) H 7 s( 83.35%)p 0.20( 16.65%) 0.0053 0.0054 0.9129 0.0836 -0.2916 -0.2728 201. (0.00005) RY*( 4) H 7 s( 4.63%)p20.58( 95.37%) 202. (0.00003) RY*( 5) H 7 s( 4.32%)p22.16( 95.68%) 203. (0.00161) RY*( 1) H 8 s( 99.73%)p 0.00( 0.27%) -0.0026 0.9986 0.0011 0.0235 -0.0467 -0.0022 204. (0.00022) RY*( 2) H 8 s( 2.11%)p46.30( 97.89%) 0.0003 0.0056 0.1453 -0.2108 -0.0281 0.9663 205. (0.00018) RY*( 3) H 8 s( 92.28%)p 0.08( 7.72%) 0.0044 -0.0029 0.9606 -0.1709 -0.1170 -0.1851 206. (0.00006) RY*( 4) H 8 s( 1.56%)p63.15( 98.44%) 207. (0.00004) RY*( 5) H 8 s( 4.36%)p21.92( 95.64%) 208. (0.01209) RY*( 1) C 9 s( 13.65%)p 6.29( 85.79%)d 0.04( 0.56%) 0.0000 0.0543 0.3639 0.0157 -0.0293 -0.0315 -0.2684 0.0076 0.0161 0.0770 0.8735 -0.0901 -0.0454 -0.0077 -0.0736 0.0035 0.0041 -0.0640 0.0138 0.0015 -0.0075 -0.0114 0.0037 0.0231 -0.0008 0.0129 0.0199 209. (0.00380) RY*( 2) C 9 s( 46.95%)p 0.27( 12.57%)d 0.86( 40.47%) -0.0000 0.0015 0.6769 -0.1062 0.0013 0.0320 0.1029 0.2168 -0.0571 0.0459 -0.2099 -0.1197 0.0168 0.0060 0.0249 0.0478 -0.0134 0.5380 -0.0938 -0.0599 0.0173 0.0991 -0.0199 -0.2991 -0.0093 -0.0334 -0.0412 210. (0.00269) RY*( 3) C 9 s( 2.28%)p20.61( 46.96%)d22.28( 50.76%) 0.0000 0.0015 0.1364 0.0645 -0.0022 -0.0001 -0.3820 0.0570 0.0177 0.0247 -0.2112 0.1701 -0.1226 -0.0087 -0.4476 -0.1733 -0.0215 -0.1183 -0.0221 -0.3430 -0.1341 0.5103 0.1600 0.2346 0.0344 -0.1214 -0.0238 211. (0.00264) RY*( 4) C 9 s( 3.82%)p16.73( 63.97%)d 8.42( 32.21%) 0.0000 0.0024 0.1786 0.0789 -0.0101 -0.0036 -0.6716 -0.0013 -0.0002 0.0334 -0.2664 0.2327 -0.1551 0.0047 0.1468 0.1273 0.0251 0.0711 0.0438 0.3083 0.0861 -0.3740 -0.1099 0.1792 -0.0021 0.1515 0.0748 212. (0.00041) RY*( 5) C 9 s( 1.20%)p57.90( 69.43%)d24.49( 29.37%) 0.0000 -0.0027 0.1031 0.0221 0.0296 -0.0093 0.2639 -0.0563 0.0941 0.0057 -0.0301 0.0616 -0.0636 0.0377 -0.7468 -0.0673 -0.2005 -0.0118 0.0216 0.3583 0.2501 -0.1961 -0.0252 -0.0044 -0.0248 0.1832 0.1699 213. (0.00034) RY*( 6) C 9 s( 21.13%)p 2.57( 54.36%)d 1.16( 24.51%) 0.0000 -0.0097 0.4547 0.0516 0.0429 -0.0041 0.4086 -0.3711 -0.0006 0.0212 -0.0514 0.3187 -0.2306 -0.0104 0.2718 -0.0610 0.0582 -0.2518 0.0262 -0.0703 -0.1153 0.0031 0.0248 0.2920 0.1582 0.1083 0.2004 214. (0.00017) RY*( 7) C 9 s( 9.38%)p 6.63( 62.16%)d 3.03( 28.47%) 0.0000 -0.0007 -0.0311 0.0449 0.3013 0.0004 -0.0114 0.1682 0.7368 0.0004 -0.0155 -0.0761 -0.0803 -0.0027 0.0418 0.0663 0.1776 0.0066 0.0316 -0.1451 -0.1833 0.0110 0.0156 -0.1065 -0.2302 0.2628 0.3086 215. (0.00008) RY*( 8) C 9 s( 18.25%)p 2.40( 43.73%)d 2.08( 38.02%) 216. (0.00002) RY*( 9) C 9 s( 39.98%)p 0.78( 30.99%)d 0.73( 29.04%) 217. (0.00001) RY*(10) C 9 s( 4.57%)p 1.40( 6.41%)d19.48( 89.02%) 218. (0.00001) RY*(11) C 9 s( 5.35%)p16.82( 89.99%)d 0.87( 4.66%) 219. (0.00001) RY*(12) C 9 s( 0.68%)p99.99( 98.79%)d 0.80( 0.54%) 220. (0.00001) RY*(13) C 9 s( 83.98%)p 0.04( 3.41%)d 0.15( 12.61%) 221. (0.00001) RY*(14) C 9 s( 1.94%)p 3.96( 7.68%)d46.66( 90.38%) 222. (0.00001) RY*(15) C 9 s( 10.67%)p 1.21( 12.96%)d 7.16( 76.37%) 223. (0.00000) RY*(16) C 9 s( 8.67%)p 0.25( 2.21%)d10.28( 89.13%) 224. (0.00000) RY*(17) C 9 s( 5.12%)p 1.01( 5.19%)d17.51( 89.69%) 225. (0.00001) RY*(18) C 9 s( 2.48%)p 1.14( 2.83%)d38.26( 94.70%) 226. (0.00000) RY*(19) C 9 s( 10.64%)p 0.14( 1.51%)d 8.25( 87.85%) 227. (0.00000) RY*(20) C 9 s( 1.10%)p19.86( 21.77%)d70.38( 77.13%) 228. (0.00001) RY*(21) C 9 s( 2.26%)p40.75( 92.29%)d 2.40( 5.45%) 229. (0.00000) RY*(22) C 9 s( 5.56%)p15.41( 85.70%)d 1.57( 8.74%) 230. (0.00433) RY*( 1) O 10 s( 1.86%)p51.76( 96.11%)d 1.09( 2.03%) 0.0000 -0.0001 0.1158 -0.0718 -0.0018 0.0196 -0.9332 0.0004 0.0090 -0.0007 -0.2370 -0.0349 0.0225 0.0041 -0.1784 -0.0007 0.0014 0.0099 -0.0945 -0.0075 0.0150 -0.0005 -0.0165 -0.0653 0.0777 -0.0184 0.0091 231. (0.00230) RY*( 2) O 10 s( 0.02%)p99.99( 94.16%)d99.99( 5.82%) 0.0000 0.0001 0.0109 0.0110 0.0001 0.0014 0.1871 -0.0236 0.0076 -0.0004 -0.0231 0.0058 -0.0009 -0.0050 -0.9464 0.0896 -0.0394 -0.0248 0.0319 0.0837 0.0113 0.1482 -0.1624 -0.0211 0.0017 0.0231 0.0105 232. (0.00095) RY*( 3) O 10 s( 78.10%)p 0.27( 20.94%)d 0.01( 0.95%) 0.0000 0.0045 0.8810 0.0681 -0.0118 0.0061 0.0122 -0.0572 -0.0664 -0.0251 0.2861 0.3102 0.1491 0.0018 0.0075 -0.0169 -0.0156 -0.0315 0.0622 0.0230 -0.0091 -0.0085 0.0147 0.0488 0.0062 -0.0291 0.0226 233. (0.00012) RY*( 4) O 10 s( 16.89%)p 3.01( 50.84%)d 1.91( 32.27%) 0.0000 0.0141 0.1503 0.3822 -0.0049 0.0271 0.1645 -0.0293 -0.0158 -0.0376 -0.6601 0.0790 0.1814 0.0064 0.0547 -0.0111 -0.0070 0.5031 -0.0892 -0.0819 0.0193 0.1066 -0.0127 0.0344 0.0815 0.1876 0.0039 234. (0.00008) RY*( 5) O 10 s( 10.83%)p 2.42( 26.20%)d 5.81( 62.97%) 235. (0.00005) RY*( 6) O 10 s( 1.09%)p85.02( 92.37%)d 6.02( 6.54%) 236. (0.00004) RY*( 7) O 10 s( 12.03%)p 1.96( 23.61%)d 5.35( 64.36%) 237. (0.00002) RY*( 8) O 10 s( 0.86%)p23.14( 19.85%)d92.40( 79.29%) 238. (0.00002) RY*( 9) O 10 s( 24.92%)p 1.16( 28.81%)d 1.86( 46.28%) 239. (0.00000) RY*(10) O 10 s( 99.95%)p 0.00( 0.03%)d 0.00( 0.02%) 240. (0.00000) RY*(11) O 10 s( 0.19%)p99.99( 80.80%)d99.99( 19.01%) 241. (0.00000) RY*(12) O 10 s( 0.04%)p99.99( 99.65%)d 8.14( 0.31%) 242. (0.00000) RY*(13) O 10 s( 0.70%)p99.99( 97.77%)d 2.20( 1.53%) 243. (0.00000) RY*(14) O 10 s( 0.18%)p13.29( 2.35%)d99.99( 97.48%) 244. (0.00000) RY*(15) O 10 s( 37.50%)p 0.21( 7.77%)d 1.46( 54.73%) 245. (0.00000) RY*(16) O 10 s( 0.00%)p 1.00( 0.47%)d99.99( 99.52%) 246. (0.00000) RY*(17) O 10 s( 0.00%)p 1.00( 2.56%)d38.05( 97.44%) 247. (0.00000) RY*(18) O 10 s( 0.03%)p98.74( 2.97%)d99.99( 97.00%) 248. (0.00000) RY*(19) O 10 s( 6.95%)p10.92( 75.90%)d 2.47( 17.15%) 249. (0.00000) RY*(20) O 10 s( 0.13%)p 5.64( 0.73%)d99.99( 99.14%) 250. (0.00000) RY*(21) O 10 s( 7.61%)p10.07( 76.65%)d 2.07( 15.73%) 251. (0.00000) RY*(22) O 10 s( 0.04%)p13.71( 0.56%)d99.99( 99.40%) 252. (0.00388) RY*( 1) H 11 s( 98.84%)p 0.01( 1.16%) -0.0109 0.9941 0.0025 -0.0944 0.0470 -0.0212 253. (0.00014) RY*( 2) H 11 s( 64.45%)p 0.55( 35.55%) 0.0049 -0.0663 0.8001 -0.5270 0.2694 -0.0716 254. (0.00013) RY*( 3) H 11 s( 0.15%)p99.99( 99.85%) 0.0001 -0.0029 0.0382 0.1839 -0.0155 -0.9821 255. (0.00010) RY*( 4) H 11 s( 34.71%)p 1.88( 65.29%) -0.0125 0.0827 0.5832 0.7758 -0.1485 0.1700 256. (0.00004) RY*( 5) H 11 s( 1.90%)p51.61( 98.10%) 257. (0.00346) RY*( 1) H 12 s( 99.15%)p 0.01( 0.85%) 0.0036 0.9957 -0.0007 -0.0883 0.0202 -0.0182 258. (0.00023) RY*( 2) H 12 s( 91.83%)p 0.09( 8.17%) 0.0032 -0.0024 0.9583 0.0442 0.2706 -0.0805 259. (0.00020) RY*( 3) H 12 s( 0.51%)p99.99( 99.49%) 0.0002 0.0004 0.0713 -0.1823 0.0684 0.9783 260. (0.00005) RY*( 4) H 12 s( 7.65%)p12.07( 92.35%) 261. (0.00005) RY*( 5) H 12 s( 0.89%)p99.99( 99.11%) 262. (0.00101) RY*( 1) H 13 s( 98.27%)p 0.02( 1.73%) -0.0020 0.9913 0.0022 -0.0926 0.0914 0.0200 263. (0.00030) RY*( 2) H 13 s( 0.63%)p99.99( 99.37%) -0.0000 -0.0390 0.0689 -0.1731 0.0311 0.9812 264. (0.00019) RY*( 3) H 13 s( 96.14%)p 0.04( 3.86%) 0.0031 -0.0054 0.9805 0.1065 0.1557 -0.0552 265. (0.00006) RY*( 4) H 13 s( 3.30%)p29.28( 96.70%) 266. (0.00003) RY*( 5) H 13 s( 1.70%)p57.72( 98.30%) 267. (0.00208) RY*( 1) F 14 s( 1.05%)p92.30( 97.32%)d 1.54( 1.63%) -0.0000 0.0047 0.0316 0.0971 0.0097 -0.0017 -0.3158 -0.0042 0.0006 0.0014 0.3766 -0.0042 -0.0021 -0.0093 -0.8492 0.0969 0.0312 0.0337 0.0029 -0.0875 -0.0185 0.0571 0.0200 -0.0135 -0.0009 0.0093 -0.0566 268. (0.00158) RY*( 2) F 14 s( 3.96%)p23.01( 91.04%)d 1.26( 5.00%) -0.0000 0.0008 0.1904 0.0574 0.0016 -0.0021 -0.2816 -0.0167 -0.0017 0.0012 -0.8648 -0.0940 -0.0231 -0.0035 -0.2698 -0.0269 -0.0037 -0.0767 0.0024 -0.0938 -0.0086 -0.1573 -0.0202 -0.0970 0.0012 -0.0229 -0.0127 269. (0.00076) RY*( 3) F 14 s( 18.34%)p 4.25( 77.95%)d 0.20( 3.71%) -0.0000 -0.0013 0.4054 0.1382 -0.0028 -0.0030 -0.7414 -0.0965 -0.0150 -0.0004 0.2097 0.0170 -0.0038 -0.0044 0.4163 -0.0432 0.0298 0.1093 -0.0055 -0.1446 -0.0190 0.0341 0.0057 -0.0005 -0.0063 0.0367 0.0362 270. (0.00050) RY*( 4) F 14 s( 71.21%)p 0.35( 24.80%)d 0.06( 3.99%) -0.0000 -0.0002 0.8348 0.1234 -0.0050 0.0042 0.4318 -0.0494 -0.0050 0.0036 0.0522 -0.0150 -0.0113 -0.0048 -0.1195 -0.2018 0.0304 0.0730 -0.0135 0.1413 0.0070 0.0963 0.0158 0.0607 -0.0025 -0.0329 -0.0099 271. (0.00007) RY*( 5) F 14 s( 7.60%)p 3.53( 26.83%)d 8.63( 65.57%) 272. (0.00005) RY*( 6) F 14 s( 4.91%)p 1.65( 8.10%)d17.71( 86.99%) 273. (0.00005) RY*( 7) F 14 s( 0.94%)p73.49( 69.03%)d31.97( 30.03%) 274. (0.00004) RY*( 8) F 14 s( 2.47%)p25.38( 62.70%)d14.10( 34.83%) 275. (0.00003) RY*( 9) F 14 s( 58.90%)p 0.15( 8.89%)d 0.55( 32.21%) 276. (0.00002) RY*(10) F 14 s( 0.40%)p86.19( 34.76%)d99.99( 64.84%) 277. (0.00001) RY*(11) F 14 s( 2.34%)p35.29( 82.64%)d 6.41( 15.01%) 278. (0.00000) RY*(12) F 14 s( 2.29%)p40.61( 92.99%)d 2.06( 4.72%) 279. (0.00001) RY*(13) F 14 s( 12.10%)p 1.48( 17.95%)d 5.78( 69.95%) 280. (0.00000) RY*(14) F 14 s( 0.85%)p 0.58( 0.50%)d99.99( 98.65%) 281. (0.00000) RY*(15) F 14 s( 2.40%)p40.30( 96.92%)d 0.28( 0.67%) 282. (0.00000) RY*(16) F 14 s( 3.36%)p 0.40( 1.36%)d28.36( 95.28%) 283. (0.00000) RY*(17) F 14 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 284. (0.00000) RY*(18) F 14 s( 0.10%)p16.97( 1.73%)d99.99( 98.17%) 285. (0.00001) RY*(19) F 14 s( 4.10%)p 1.21( 4.97%)d22.15( 90.93%) 286. (0.00000) RY*(20) F 14 s( 0.06%)p12.02( 0.67%)d99.99( 99.28%) 287. (0.00000) RY*(21) F 14 s( 0.96%)p99.99( 97.98%)d 1.10( 1.06%) 288. (0.00000) RY*(22) F 14 s( 1.69%)p 0.57( 0.97%)d57.55( 97.34%) 289. (0.00618) RY*( 1) O 15 s( 8.14%)p11.12( 90.52%)d 0.17( 1.34%) -0.0000 -0.0034 0.2848 -0.0157 -0.0023 0.0059 -0.1057 0.0137 -0.0163 0.0123 -0.5027 0.0488 0.0003 0.0102 -0.7953 0.0723 0.0201 -0.0039 0.0063 0.0435 0.0517 -0.0123 0.0430 -0.0588 -0.0512 0.0142 0.0227 290. (0.00506) RY*( 2) O 15 s( 4.00%)p23.61( 94.34%)d 0.42( 1.67%) -0.0000 0.0008 0.1995 0.0130 0.0001 0.0022 -0.0470 -0.0748 0.0100 0.0034 -0.7702 0.1130 -0.0083 0.0031 0.5688 -0.0766 0.0006 -0.0236 0.0022 -0.0707 0.0037 0.0110 -0.0031 -0.0905 -0.0513 0.0080 -0.0089 291. (0.00210) RY*( 3) O 15 s( 3.58%)p26.62( 95.30%)d 0.31( 1.12%) 0.0000 0.0042 0.1863 -0.0316 0.0074 -0.0189 -0.8710 -0.1700 -0.0163 -0.0017 0.1708 -0.0176 0.0008 0.0035 0.1113 0.3501 -0.0187 0.0297 -0.0219 0.0091 0.0037 0.0123 -0.0015 -0.0738 -0.0205 0.0577 0.0205 292. (0.00126) RY*( 4) O 15 s( 27.84%)p 1.99( 55.47%)d 0.60( 16.69%) 0.0000 0.0182 0.5182 0.0966 0.0151 0.0165 0.2695 0.3509 -0.0172 0.0066 0.2251 0.4075 0.0039 -0.0033 0.0972 0.3631 0.0186 -0.0870 0.0724 -0.0296 0.0488 0.0252 -0.0302 -0.2956 -0.0092 0.2475 -0.0229 293. (0.00066) RY*( 5) O 15 s( 49.79%)p 0.62( 31.09%)d 0.38( 19.11%) -0.0000 -0.0108 0.7015 0.0741 -0.0146 -0.0001 0.0690 -0.2015 -0.0324 0.0118 0.1943 -0.3248 0.0198 0.0096 0.0355 -0.3367 0.0777 0.1386 0.0021 -0.2535 0.1020 -0.0305 0.0015 0.2878 -0.0015 -0.1137 -0.0243 294. (0.00040) RY*( 6) O 15 s( 0.43%)p99.99( 65.43%)d78.65( 34.13%) -0.0000 -0.0041 0.0651 -0.0092 -0.0004 0.0252 -0.2424 0.6271 0.0156 0.0035 -0.0020 -0.2972 0.0452 -0.0044 0.0235 -0.3323 0.0010 -0.5261 -0.1606 0.0120 -0.0391 0.0500 0.0689 -0.1203 0.1083 -0.0520 0.0295 295. (0.00040) RY*( 7) O 15 s( 1.85%)p35.23( 65.06%)d17.92( 33.10%) 0.0000 0.0077 0.1131 0.0748 -0.0044 -0.0125 -0.1674 -0.0970 0.0456 -0.0051 0.1428 0.5279 -0.0456 0.0138 -0.0272 -0.5544 -0.0370 0.0591 0.1164 0.3784 -0.2006 -0.1927 0.0082 -0.1841 -0.0070 -0.2359 0.0608 296. (0.00023) RY*( 8) O 15 s( 2.16%)p 7.95( 17.15%)d37.38( 80.69%) 0.0000 -0.0002 0.1466 0.0089 0.0028 -0.0086 0.1512 -0.1503 -0.0678 -0.0067 -0.0060 -0.0844 -0.0227 0.0024 0.0636 0.3304 -0.0210 -0.3022 -0.0255 0.4665 0.1203 0.2231 -0.0482 0.0671 0.0997 -0.6442 -0.0356 297. (0.00019) RY*( 9) O 15 s( 8.30%)p 2.87( 23.81%)d 8.17( 67.88%) 0.0000 0.0144 0.0972 0.2707 -0.0100 -0.0130 0.1055 -0.1223 0.0567 0.0126 -0.0360 -0.4429 -0.0204 0.0008 0.0478 0.0368 -0.0837 0.1138 -0.1227 0.5643 -0.1429 -0.2809 0.0541 -0.2146 0.1315 0.3946 -0.1052 298. (0.00010) RY*(10) O 15 s( 0.67%)p25.65( 17.10%)d99.99( 82.24%) 0.0000 -0.0045 -0.0362 0.0729 -0.0050 -0.0140 -0.0537 0.3244 -0.0998 0.0170 -0.0519 0.0739 -0.0644 0.0200 0.0686 0.1817 0.0443 0.0804 0.0273 0.0633 0.2170 -0.7159 0.2112 0.3967 -0.1126 -0.1822 -0.0617 299. (0.00008) RY*(11) O 15 s( 3.82%)p 6.50( 24.84%)d18.65( 71.33%) 300. (0.00005) RY*(12) O 15 s( 0.35%)p48.11( 16.72%)d99.99( 82.93%) 301. (0.00004) RY*(13) O 15 s( 6.80%)p12.02( 81.66%)d 1.70( 11.55%) 302. (0.00001) RY*(14) O 15 s( 0.03%)p62.82( 2.20%)d99.99( 97.77%) 303. (0.00001) RY*(15) O 15 s( 1.46%)p65.55( 95.89%)d 1.81( 2.65%) 304. (0.00002) RY*(16) O 15 s( 72.99%)p 0.20( 14.85%)d 0.17( 12.16%) 305. (0.00000) RY*(17) O 15 s( 99.16%)p 0.01( 0.79%)d 0.00( 0.05%) 306. (0.00000) RY*(18) O 15 s( 0.43%)p 1.75( 0.75%)d99.99( 98.82%) 307. (0.00001) RY*(19) O 15 s( 0.97%)p 4.58( 4.43%)d97.90( 94.60%) 308. (0.00000) RY*(20) O 15 s( 6.00%)p 0.54( 3.25%)d15.12( 90.75%) 309. (0.00001) RY*(21) O 15 s( 0.17%)p99.99( 99.01%)d 4.92( 0.82%) 310. (0.00000) RY*(22) O 15 s( 1.11%)p 0.77( 0.85%)d88.21( 98.03%) 311. (0.00758) RY*( 1) C 16 s( 0.24%)p99.99( 96.41%)d14.13( 3.35%) 0.0000 0.0420 -0.0079 -0.0021 -0.0233 -0.0034 -0.8021 -0.0146 -0.0033 -0.0184 -0.4886 0.0123 0.0150 -0.0193 -0.2817 0.0141 0.0339 0.1129 -0.0217 0.0746 -0.0205 0.0104 0.0331 0.0102 -0.0460 -0.0378 0.0974 312. (0.00418) RY*( 2) C 16 s( 0.62%)p99.99( 95.71%)d 5.91( 3.67%) 0.0000 0.0011 0.0734 0.0284 -0.0033 -0.0228 0.4582 0.0162 0.0448 0.0032 -0.3551 0.0178 0.0209 -0.0092 -0.7833 0.0281 0.0556 -0.1336 0.0402 -0.0514 0.0574 0.0080 0.0128 0.0010 -0.0397 0.0235 -0.0946 313. (0.00189) RY*( 3) C 16 s( 3.17%)p 4.01( 12.74%)d26.50( 84.09%) 0.0000 0.0096 0.1410 0.1083 -0.0060 -0.0031 0.0652 -0.1437 0.0013 -0.0186 -0.1652 0.1892 0.0068 0.0114 0.0949 -0.1690 -0.0357 0.3670 0.0025 -0.3882 0.0526 -0.2098 -0.1383 -0.6905 -0.1050 0.0241 -0.0349 314. (0.00152) RY*( 4) C 16 s( 28.44%)p 0.54( 15.39%)d 1.98( 56.17%) 0.0000 0.0099 0.5295 0.0600 0.0192 -0.0069 -0.1451 -0.0303 0.0074 -0.0159 0.2883 -0.0020 0.0837 -0.0128 -0.1394 -0.0204 0.1461 -0.1924 -0.1135 0.5131 -0.0034 0.0150 -0.3348 -0.2962 0.0052 0.1297 -0.1781 315. (0.00112) RY*( 5) C 16 s( 3.08%)p21.20( 65.38%)d10.23( 31.53%) -0.0000 -0.0097 0.1707 -0.0334 0.0221 0.0098 -0.2284 0.0356 -0.0460 -0.0131 0.6342 0.0162 0.0194 0.0083 -0.4322 -0.0232 -0.0880 0.1801 0.0462 -0.3787 0.1849 0.0084 0.1974 0.0606 0.0964 0.0394 0.2227 316. (0.00077) RY*( 6) C 16 s( 20.59%)p 1.20( 24.64%)d 2.66( 54.77%) 0.0000 0.0011 0.4520 -0.0386 -0.0102 -0.0145 0.0519 0.0806 0.0298 0.0001 -0.1854 0.0242 -0.1609 0.0059 0.2056 0.2649 -0.2506 -0.0757 0.1910 0.0578 0.3709 0.2280 0.3676 -0.0370 -0.3273 0.2115 0.1556 317. (0.00060) RY*( 7) C 16 s( 2.17%)p 5.43( 11.79%)d39.60( 86.03%) 0.0000 0.0023 0.1156 -0.0905 -0.0128 -0.0016 -0.0173 -0.0041 0.1825 -0.0038 -0.0258 -0.1428 0.0255 0.0011 0.0152 0.2040 -0.1439 0.3538 0.4702 0.0738 0.2604 -0.0316 -0.1700 0.1107 0.3082 -0.3444 -0.4302 318. (0.00045) RY*( 8) C 16 s( 4.35%)p 2.38( 10.38%)d19.58( 85.27%) 0.0000 -0.0031 0.1525 -0.1411 -0.0188 -0.0014 0.0349 0.1420 -0.0048 -0.0062 -0.1026 -0.2344 0.0816 0.0007 0.0588 -0.0524 0.0635 -0.1932 0.0794 -0.2469 -0.0589 0.5322 -0.3562 -0.1533 0.1567 -0.3434 0.4105 319. (0.00037) RY*( 9) C 16 s( 27.89%)p 0.46( 12.92%)d 2.12( 59.19%) 0.0000 -0.0023 0.5185 -0.0749 -0.0662 -0.0104 -0.0132 0.1163 0.0791 -0.0024 -0.1521 -0.1904 0.0600 0.0016 0.1276 -0.1140 0.1299 0.0059 0.0597 -0.3526 -0.4500 -0.2122 0.0350 0.3161 0.1229 0.2819 -0.1442 320. (0.00027) RY*(10) C 16 s( 1.27%)p 7.90( 10.06%)d69.66( 88.67%) 0.0000 0.0177 0.0853 0.0662 0.0276 0.0063 -0.1598 0.0339 0.1307 0.0048 0.0227 0.1639 0.0069 0.0070 0.0601 -0.0780 -0.1401 -0.6052 -0.0664 -0.3043 0.2305 -0.3298 -0.0924 0.0932 -0.2079 -0.4016 -0.1993 321. (0.00012) RY*(11) C 16 s( 6.02%)p 7.06( 42.50%)d 8.56( 51.49%) -0.0000 -0.0045 0.2347 0.0693 0.0162 0.0164 0.1077 0.0695 -0.1524 -0.0009 0.0045 0.0709 -0.1538 -0.0048 -0.0126 -0.5931 0.0664 0.2906 0.0311 0.2394 -0.0610 0.0304 0.1531 0.2122 -0.2969 -0.4550 0.0620 322. (0.00011) RY*(12) C 16 s( 23.42%)p 0.98( 23.05%)d 2.29( 53.53%) 0.0000 -0.0037 -0.0622 0.4766 -0.0566 -0.0157 -0.0943 -0.0622 0.0409 -0.0073 -0.0217 0.2569 -0.0212 0.0005 0.0369 -0.3775 -0.0702 -0.1765 0.2040 -0.0924 0.0363 0.4700 0.1223 0.0146 0.2967 0.2145 -0.2873 323. (0.00008) RY*(13) C 16 s( 12.04%)p 4.85( 58.36%)d 2.46( 29.60%) 324. (0.00005) RY*(14) C 16 s( 6.15%)p13.98( 85.93%)d 1.29( 7.93%) 325. (0.00004) RY*(15) C 16 s( 8.60%)p 6.89( 59.27%)d 3.73( 32.13%) 326. (0.00002) RY*(16) C 16 s( 7.54%)p11.05( 83.29%)d 1.22( 9.17%) 327. (0.00002) RY*(17) C 16 s( 38.79%)p 1.29( 50.04%)d 0.29( 11.17%) 328. (0.00000) RY*(18) C 16 s( 86.88%)p 0.13( 11.12%)d 0.02( 2.00%) 329. (0.00001) RY*(19) C 16 s( 0.33%)p46.89( 15.58%)d99.99( 84.09%) 330. (0.00001) RY*(20) C 16 s( 14.93%)p 0.76( 11.33%)d 4.94( 73.74%) 331. (0.00001) RY*(21) C 16 s( 3.18%)p 3.34( 10.62%)d27.12( 86.20%) 332. (0.00001) RY*(22) C 16 s( 0.52%)p99.99( 93.54%)d11.33( 5.94%) 333. (0.00532) RY*( 1) C 17 s( 0.09%)p99.99( 88.99%)d99.99( 10.91%) -0.0000 0.0191 -0.0099 0.0214 -0.0040 0.0224 -0.3215 0.0066 -0.0031 0.0019 0.2581 -0.0580 0.0109 -0.0156 0.8415 -0.0823 0.0269 0.1110 -0.1256 0.1001 -0.2245 0.0451 -0.0516 0.0493 -0.0052 -0.0693 0.0931 334. (0.00246) RY*( 2) C 17 s( 1.21%)p80.27( 97.24%)d 1.28( 1.55%) -0.0000 -0.0022 0.1098 0.0071 -0.0003 -0.0326 -0.8776 0.0164 0.1428 -0.0233 -0.3299 0.0192 0.0888 -0.0080 -0.2410 0.0539 0.0430 0.0373 -0.0298 -0.0063 -0.0114 -0.0810 0.0414 0.0079 0.0213 -0.0571 0.0317 335. (0.00124) RY*( 3) C 17 s( 3.62%)p24.98( 90.46%)d 1.63( 5.91%) 0.0000 -0.0021 0.1770 0.0698 -0.0005 -0.0144 0.2431 -0.1053 0.0829 0.0106 -0.7723 -0.1266 -0.0789 -0.0028 0.3606 0.2793 0.0222 0.1291 0.0479 -0.0683 -0.0291 -0.1361 0.0288 -0.0129 -0.0777 0.0919 -0.0260 336. (0.00079) RY*( 4) C 17 s( 56.52%)p 0.12( 6.55%)d 0.65( 36.94%) 0.0000 -0.0058 0.7509 0.0182 -0.0317 -0.0126 -0.0445 0.0088 0.1021 0.0029 0.1787 0.0507 0.0153 0.0062 0.1058 -0.0630 -0.0536 -0.2686 0.1860 -0.3761 0.1583 0.1713 -0.0786 -0.0352 -0.0503 0.1868 -0.1481 337. (0.00061) RY*( 5) C 17 s( 0.21%)p95.86( 19.93%)d99.99( 79.86%) -0.0000 -0.0031 0.0444 -0.0097 0.0012 0.0062 -0.0174 0.1140 -0.0342 -0.0101 0.1065 -0.3535 0.1253 0.0048 0.0186 0.1535 -0.0935 -0.0902 -0.3698 0.0984 0.2807 -0.3181 0.0492 0.3301 0.3642 0.4670 -0.0440 338. (0.00051) RY*( 6) C 17 s( 7.40%)p 4.83( 35.71%)d 7.69( 56.89%) 0.0000 -0.0015 0.1898 0.1946 0.0063 -0.0103 0.0128 -0.1811 -0.1143 -0.0016 0.2155 0.0565 -0.0764 -0.0011 -0.0133 0.4863 -0.1371 -0.0133 0.0501 -0.0202 0.1761 -0.2311 0.1761 0.3187 -0.0729 -0.5371 0.2346 339. (0.00034) RY*( 7) C 17 s( 16.61%)p 1.49( 24.75%)d 3.53( 58.63%) 0.0000 0.0006 0.3897 -0.1043 0.0582 -0.0149 0.1082 -0.3714 0.1722 0.0029 0.0293 -0.1629 0.1298 0.0137 -0.1489 0.0356 0.0106 0.0083 -0.0675 0.5777 -0.3204 0.1223 -0.1723 -0.0750 0.2701 -0.1418 -0.0451 340. (0.00027) RY*( 8) C 17 s( 16.46%)p 2.42( 39.82%)d 2.66( 43.72%) 0.0000 -0.0065 0.3783 -0.1463 -0.0003 -0.0125 0.1266 0.4473 -0.0373 -0.0054 -0.0728 0.0303 -0.0140 0.0115 -0.0888 -0.4076 0.0012 0.4747 -0.1509 0.1443 0.0202 -0.1086 0.1100 0.2685 -0.1837 -0.1567 0.1167 341. (0.00020) RY*( 9) C 17 s( 1.31%)p26.36( 34.65%)d48.71( 64.04%) -0.0000 0.0002 0.0459 0.0611 0.0854 -0.0031 -0.0285 -0.4876 -0.0323 -0.0163 0.1702 0.1482 -0.0224 0.0045 -0.0382 -0.1402 -0.1847 0.5241 -0.1057 -0.2402 -0.0263 -0.3584 0.1532 -0.2474 0.0492 0.1388 -0.2476 342. (0.00012) RY*(10) C 17 s( 13.67%)p 2.22( 30.40%)d 4.09( 55.92%) 0.0000 0.0192 0.1181 0.3461 0.0515 0.0173 0.0360 0.2720 0.0745 0.0026 0.0366 0.4514 0.0669 0.0101 0.0803 0.0737 0.0369 -0.1415 0.0339 0.4077 0.0732 -0.2422 0.2839 -0.4219 0.0489 0.1780 0.1230 343. (0.00011) RY*(11) C 17 s( 10.48%)p 3.10( 32.50%)d 5.44( 57.02%) 0.0000 -0.0275 0.0014 0.3061 -0.1017 0.0006 0.0222 -0.1225 0.0072 0.0060 0.0444 0.2529 0.2776 0.0132 -0.0602 0.2573 0.3105 0.3585 -0.2265 0.0138 0.1221 0.4989 -0.0606 0.2090 -0.1337 0.2443 0.0378 344. (0.00007) RY*(12) C 17 s( 8.70%)p 4.88( 42.49%)d 5.61( 48.81%) 345. (0.00008) RY*(13) C 17 s( 8.74%)p 2.35( 20.56%)d 8.09( 70.70%) 346. (0.00005) RY*(14) C 17 s( 18.06%)p 2.81( 50.72%)d 1.73( 31.22%) 347. (0.00005) RY*(15) C 17 s( 19.76%)p 3.09( 61.15%)d 0.97( 19.09%) 348. (0.00002) RY*(16) C 17 s( 23.31%)p 0.84( 19.69%)d 2.44( 57.00%) 349. (0.00002) RY*(17) C 17 s( 0.98%)p19.87( 19.46%)d81.24( 79.56%) 350. (0.00002) RY*(18) C 17 s( 10.04%)p 8.31( 83.44%)d 0.65( 6.52%) 351. (0.00000) RY*(19) C 17 s( 78.88%)p 0.17( 13.28%)d 0.10( 7.84%) 352. (0.00000) RY*(20) C 17 s( 0.15%)p 7.23( 1.09%)d99.99( 98.76%) 353. (0.00001) RY*(21) C 17 s( 2.93%)p28.77( 84.22%)d 4.39( 12.86%) 354. (0.00000) RY*(22) C 17 s( 0.98%)p 3.20( 3.12%)d98.27( 95.90%) 355. (0.00457) RY*( 1) C 18 s( 0.34%)p99.99( 84.69%)d43.91( 14.97%) -0.0000 -0.0173 0.0548 -0.0069 -0.0076 0.0132 -0.2862 0.0136 0.0061 0.0110 -0.4389 0.0605 -0.0169 0.0116 -0.7357 0.1571 -0.0437 -0.0389 -0.0326 0.1443 -0.2592 0.0409 -0.1237 -0.1175 0.1408 0.0496 -0.0779 356. (0.00160) RY*( 2) C 18 s( 1.07%)p91.43( 98.03%)d 0.84( 0.90%) -0.0000 -0.0079 0.1030 0.0001 0.0075 0.0294 0.7949 -0.1861 -0.2194 -0.0011 0.2481 -0.0180 -0.0262 -0.0208 -0.4318 0.0432 0.1163 -0.0114 -0.0104 0.0368 -0.0035 0.0504 0.0027 -0.0603 -0.0039 0.0313 0.0145 357. (0.00132) RY*( 3) C 18 s( 0.06%)p99.99( 87.99%)d99.99( 11.95%) -0.0000 -0.0008 0.0170 -0.0157 -0.0086 -0.0036 0.3974 0.0918 -0.0165 0.0180 -0.7414 -0.2443 -0.0398 -0.0109 0.2952 0.1164 0.0362 -0.1141 0.0354 0.1396 -0.0385 -0.1127 0.0315 0.2076 -0.0692 0.1469 -0.0332 358. (0.00079) RY*( 4) C 18 s( 34.93%)p 0.47( 16.35%)d 1.40( 48.73%) -0.0000 -0.0005 0.5858 0.0505 -0.0599 0.0014 -0.0510 -0.2144 0.0033 0.0032 0.1044 -0.1404 -0.0296 0.0083 0.2743 -0.0572 -0.0694 0.1741 -0.0544 0.3879 -0.2804 0.2678 -0.2217 -0.1677 0.1042 0.2181 -0.1322 359. (0.00056) RY*( 5) C 18 s( 0.75%)p 4.95( 3.69%)d99.99( 95.56%) -0.0000 -0.0002 0.0646 -0.0560 -0.0122 -0.0021 -0.0316 0.0556 -0.0464 0.0087 0.0551 0.1061 -0.0543 -0.0028 0.0057 -0.1113 0.0308 -0.6467 -0.2485 0.2077 0.0702 0.4384 0.1457 0.3398 0.1409 -0.2282 -0.1636 360. (0.00034) RY*( 6) C 18 s( 11.87%)p 4.94( 58.64%)d 2.48( 29.49%) -0.0000 -0.0066 0.3360 -0.0575 0.0490 0.0099 0.0068 0.6594 -0.3051 0.0053 -0.0240 0.1939 -0.1165 0.0038 -0.0363 -0.0635 -0.0355 0.0168 0.1947 -0.0953 0.3621 0.0906 -0.0342 -0.1756 -0.0292 0.2205 -0.1636 361. (0.00026) RY*( 7) C 18 s( 34.86%)p 0.55( 19.25%)d 1.32( 45.89%) -0.0000 -0.0066 0.5614 0.1815 0.0199 0.0070 0.0014 0.0714 0.0345 0.0111 -0.0056 0.0816 -0.0916 0.0120 -0.0324 0.3113 -0.2700 0.0304 -0.1700 -0.2279 -0.0871 -0.1645 0.1625 0.2359 -0.1354 -0.3411 0.3546 362. (0.00021) RY*( 8) C 18 s( 37.90%)p 0.92( 34.72%)d 0.72( 27.39%) 0.0000 -0.0036 -0.2827 0.5468 0.0013 -0.0101 0.1132 0.2247 0.1785 -0.0059 0.1186 0.2819 0.0102 -0.0009 0.0974 0.3577 -0.1442 -0.1405 -0.0948 0.1541 -0.1702 0.1731 0.0393 -0.1514 -0.0761 0.3439 0.1181 363. (0.00019) RY*( 9) C 18 s( 1.28%)p21.20( 27.19%)d55.78( 71.53%) -0.0000 -0.0001 0.1122 -0.0071 0.0135 0.0081 -0.0822 -0.1676 -0.0276 -0.0166 0.1033 0.4114 -0.0598 0.0105 -0.0792 -0.2146 0.0051 -0.0723 0.1372 0.2260 -0.1038 -0.4512 0.1479 0.4180 -0.2480 0.3793 -0.1547 364. (0.00008) RY*(10) C 18 s( 14.86%)p 1.32( 19.64%)d 4.41( 65.51%) 365. (0.00008) RY*(11) C 18 s( 6.11%)p 4.05( 24.74%)d11.32( 69.15%) 366. (0.00007) RY*(12) C 18 s( 1.16%)p36.15( 41.96%)d49.01( 56.88%) 367. (0.00005) RY*(13) C 18 s( 11.61%)p 3.53( 40.99%)d 4.08( 47.40%) 368. (0.00002) RY*(14) C 18 s( 14.69%)p 2.38( 35.02%)d 3.42( 50.29%) 369. (0.00003) RY*(15) C 18 s( 22.12%)p 2.29( 50.57%)d 1.23( 27.31%) 370. (0.00002) RY*(16) C 18 s( 4.17%)p10.14( 42.34%)d12.81( 53.49%) 371. (0.00002) RY*(17) C 18 s( 5.26%)p14.64( 76.92%)d 3.39( 17.83%) 372. (0.00000) RY*(18) C 18 s( 2.71%)p 2.78( 7.54%)d33.08( 89.75%) 373. (0.00000) RY*(19) C 18 s( 74.36%)p 0.27( 19.71%)d 0.08( 5.92%) 374. (0.00000) RY*(20) C 18 s( 9.33%)p 1.59( 14.80%)d 8.13( 75.86%) 375. (0.00000) RY*(21) C 18 s( 7.51%)p 8.99( 67.53%)d 3.32( 24.95%) 376. (0.00001) RY*(22) C 18 s( 3.19%)p 8.72( 27.85%)d21.59( 68.95%) 377. (0.00645) RY*( 1) C 19 s( 0.68%)p99.99( 96.30%)d 4.46( 3.03%) -0.0000 -0.0434 0.0615 -0.0278 0.0187 -0.0183 -0.8410 -0.0256 0.0339 0.0037 -0.0950 -0.0167 -0.0147 0.0231 0.4897 -0.0095 -0.0593 0.0189 0.0666 0.0803 0.0028 0.0526 -0.0215 -0.0404 0.0780 0.0331 -0.0835 378. (0.00428) RY*( 2) C 19 s( 0.11%)p99.99( 94.32%)d50.33( 5.57%) -0.0000 -0.0066 0.0242 0.0187 -0.0113 0.0147 -0.3541 0.0160 -0.0491 0.0066 -0.4854 0.0304 -0.0071 0.0012 -0.7578 0.0581 0.0254 0.0191 -0.0081 0.1516 -0.0849 0.0667 -0.0661 -0.0903 0.0579 0.0383 -0.0570 379. (0.00157) RY*( 3) C 19 s( 17.99%)p 0.20( 3.55%)d 4.36( 78.46%) 0.0000 0.0158 0.4083 0.1120 0.0214 0.0153 0.0167 0.1288 -0.0701 0.0017 -0.0123 0.0185 0.0086 -0.0097 0.0095 -0.0759 0.0833 -0.4549 -0.0937 -0.1878 0.2445 -0.2711 -0.3761 -0.3026 -0.1636 0.0847 -0.3652 380. (0.00126) RY*( 4) C 19 s( 0.00%)p 1.00( 18.64%)d 4.36( 81.35%) 0.0000 0.0005 0.0047 0.0048 -0.0009 -0.0033 -0.1223 0.0689 0.0051 0.0088 0.3243 -0.1780 -0.0119 -0.0045 -0.1481 0.0867 0.0130 0.6183 -0.0275 -0.3123 -0.0185 -0.1974 0.0736 -0.5238 -0.0414 0.0594 -0.0927 381. (0.00073) RY*( 5) C 19 s( 31.68%)p 0.11( 3.33%)d 2.05( 64.98%) -0.0000 -0.0028 0.5599 -0.0575 -0.0068 0.0102 -0.0111 -0.1449 0.0852 0.0043 -0.0222 -0.0580 0.0245 -0.0005 0.0155 0.0089 -0.0072 -0.0908 -0.2714 -0.0556 -0.2129 0.2096 0.2234 -0.1468 -0.2214 0.3072 0.5106 382. (0.00059) RY*( 6) C 19 s( 0.70%)p70.88( 49.72%)d70.68( 49.58%) 0.0000 0.0050 0.0737 0.0369 -0.0138 0.0077 -0.1310 -0.0109 -0.0712 -0.0065 0.4578 0.1672 -0.0604 0.0089 -0.1547 0.3061 -0.3404 -0.1655 -0.0362 -0.0789 -0.5427 -0.0780 -0.3198 0.1854 0.1488 -0.0374 -0.0059 383. (0.00057) RY*( 7) C 19 s( 0.04%)p99.99( 61.63%)d99.99( 38.33%) 0.0000 0.0036 0.0069 0.0170 -0.0070 -0.0043 0.2488 -0.0008 0.0192 0.0174 -0.5779 0.0616 -0.2439 -0.0038 0.3064 0.2059 -0.1419 0.1744 -0.3035 -0.1446 -0.3400 -0.2080 0.0058 -0.0619 0.1897 0.0509 -0.1964 384. (0.00050) RY*( 8) C 19 s( 0.01%)p 1.00( 3.51%)d27.45( 96.48%) 0.0000 0.0006 -0.0022 0.0085 -0.0035 0.0013 0.0595 0.0326 -0.0158 -0.0030 -0.1343 -0.0544 -0.0153 0.0021 0.0706 0.0325 -0.0550 -0.0691 0.0885 -0.3086 -0.0051 0.5247 -0.2769 -0.3405 0.1248 -0.5744 0.2084 385. (0.00034) RY*( 9) C 19 s( 30.25%)p 0.57( 17.25%)d 1.74( 52.50%) -0.0000 -0.0018 0.5403 -0.0990 -0.0282 0.0071 0.0637 -0.1477 0.0388 -0.0002 -0.0100 -0.1884 0.1037 -0.0068 -0.0516 -0.2414 0.1944 0.1942 0.2998 -0.1829 -0.1137 0.0206 0.0389 0.3270 0.4219 -0.0929 -0.2356 386. (0.00010) RY*(10) C 19 s( 2.18%)p12.32( 26.82%)d32.60( 71.00%) -0.0000 0.0003 -0.0161 0.1465 -0.0083 0.0104 0.0385 0.2046 -0.1336 0.0062 0.1489 -0.3901 -0.1408 -0.0000 -0.0192 0.0666 -0.0887 -0.0836 -0.3249 0.1838 0.2725 0.2003 -0.0281 -0.0461 0.6095 0.2696 0.0470 387. (0.00010) RY*(11) C 19 s( 11.07%)p 1.20( 13.28%)d 6.83( 75.64%) -0.0000 -0.0045 -0.0810 0.3218 -0.0247 0.0210 0.1258 0.0077 -0.1728 0.0063 -0.0090 0.2041 -0.0734 -0.0009 0.0640 -0.1568 -0.1039 -0.0132 0.4480 -0.0366 -0.2015 0.4151 0.0683 -0.2066 -0.0185 0.4901 -0.2312 388. (0.00009) RY*(12) C 19 s( 8.53%)p 2.38( 20.26%)d 8.35( 71.22%) 389. (0.00007) RY*(13) C 19 s( 23.67%)p 2.53( 59.88%)d 0.69( 16.45%) 390. (0.00003) RY*(14) C 19 s( 43.73%)p 0.83( 36.31%)d 0.46( 19.96%) 391. (0.00003) RY*(15) C 19 s( 7.37%)p10.05( 73.99%)d 2.53( 18.64%) 392. (0.00002) RY*(16) C 19 s( 1.72%)p48.86( 84.12%)d 8.22( 14.16%) 393. (0.00000) RY*(17) C 19 s( 1.46%)p48.42( 70.74%)d19.02( 27.79%) 394. (0.00000) RY*(18) C 19 s( 4.42%)p 0.68( 3.02%)d20.95( 92.56%) 395. (0.00000) RY*(19) C 19 s( 0.36%)p54.55( 19.87%)d99.99( 79.76%) 396. (0.00001) RY*(20) C 19 s( 31.82%)p 1.55( 49.28%)d 0.59( 18.91%) 397. (0.00000) RY*(21) C 19 s( 81.84%)p 0.15( 12.54%)d 0.07( 5.61%) 398. (0.00000) RY*(22) C 19 s( 0.61%)p99.99( 81.62%)d29.13( 17.77%) 399. (0.00576) RY*( 1) C 20 s( 0.17%)p99.99( 87.55%)d71.11( 12.27%) -0.0000 0.0168 0.0273 0.0241 0.0109 -0.0076 0.6752 -0.0628 -0.0191 0.0070 -0.0243 0.0086 -0.0269 0.0230 -0.6364 0.0786 -0.0451 0.1281 -0.1437 0.1035 -0.2167 0.0538 -0.0453 0.0800 -0.0250 -0.0698 0.1057 400. (0.00259) RY*( 2) C 20 s( 1.28%)p75.08( 96.25%)d 1.92( 2.47%) 0.0000 0.0089 0.1111 0.0191 -0.0063 -0.0365 -0.6056 0.1320 0.1109 -0.0203 -0.4736 0.0771 0.0451 -0.0125 -0.5725 0.0634 0.0055 0.0203 -0.0251 0.0746 -0.1034 0.0449 -0.0521 -0.0127 0.0429 0.0162 -0.0192 401. (0.00111) RY*( 3) C 20 s( 0.10%)p99.99( 76.15%)d99.99( 23.75%) 0.0000 -0.0007 0.0293 0.0003 0.0097 -0.0082 0.2647 0.1046 0.0043 0.0213 -0.7147 -0.2374 -0.0189 -0.0093 0.3199 0.0998 0.0090 -0.0460 0.1582 -0.1202 -0.0939 0.2651 -0.0323 -0.1363 -0.1473 -0.2748 0.0040 402. (0.00083) RY*( 4) C 20 s( 43.12%)p 0.22( 9.66%)d 1.09( 47.21%) -0.0000 0.0042 0.6519 -0.0682 0.0401 -0.0050 -0.0657 0.0189 0.0332 0.0022 0.0980 0.0221 -0.0574 0.0101 0.2408 -0.0007 -0.1391 0.1766 -0.1099 0.4956 -0.2910 -0.0464 -0.0005 -0.0387 0.0937 -0.2632 0.1297 403. (0.00046) RY*( 5) C 20 s( 0.11%)p81.99( 9.30%)d99.99( 90.59%) 0.0000 -0.0006 0.0029 0.0333 0.0042 0.0032 0.0702 -0.0900 0.0721 -0.0097 -0.1781 0.1233 -0.0816 0.0042 0.0680 -0.1053 0.0730 -0.5761 -0.1678 0.2594 0.2433 0.1272 -0.1314 0.5125 0.2824 -0.0218 0.2075 404. (0.00032) RY*( 6) C 20 s( 14.99%)p 2.68( 40.24%)d 2.99( 44.77%) 0.0000 -0.0051 0.2959 0.2471 -0.0360 -0.0103 -0.0150 -0.2466 0.3575 -0.0034 -0.0064 -0.2552 0.2091 -0.0016 -0.0904 -0.2807 0.1326 0.1784 0.0085 -0.1368 0.3722 -0.0291 0.2537 0.1756 -0.3244 -0.1126 0.2110 405. (0.00019) RY*( 7) C 20 s( 23.53%)p 1.09( 25.72%)d 2.16( 50.76%) 0.0000 0.0103 0.4512 0.1699 -0.0522 -0.0196 0.0658 -0.2308 -0.0742 -0.0036 0.0082 -0.1209 -0.1822 0.0104 -0.1048 -0.1006 -0.3530 -0.3895 0.1241 -0.1997 0.0322 0.1138 -0.0544 -0.3182 0.0496 0.4048 -0.1267 406. (0.00013) RY*( 8) C 20 s( 31.05%)p 0.36( 11.08%)d 1.86( 57.87%) 0.0000 0.0030 -0.3515 0.4256 0.0758 -0.0036 -0.1009 -0.2922 -0.0592 -0.0173 0.0903 -0.0334 -0.0116 -0.0176 -0.0291 -0.0283 -0.0089 -0.0070 0.2206 0.5482 0.0010 0.3624 0.0401 -0.2755 -0.1149 -0.0620 0.0598 407. (0.00012) RY*( 9) C 20 s( 0.75%)p21.19( 16.00%)d99.99( 83.25%) 0.0000 -0.0206 0.0190 -0.0480 0.0668 -0.0094 0.0434 -0.1377 -0.1377 0.0014 -0.2533 -0.0902 -0.0903 -0.0186 0.1508 -0.0484 0.1193 0.4783 -0.4052 0.1709 0.1913 0.1939 -0.0348 0.0572 0.0999 0.5513 -0.1329 408. (0.00010) RY*(10) C 20 s( 10.32%)p 1.18( 12.16%)d 7.51( 77.52%) -0.0000 0.0246 -0.1544 0.2806 -0.0052 -0.0051 0.1147 0.0169 0.0998 0.0128 -0.2623 -0.0442 -0.1151 -0.0001 0.0340 0.0461 -0.1032 -0.0274 -0.1212 0.1493 0.1266 -0.6591 0.3384 -0.2701 0.3116 0.0027 0.0489 409. (0.00005) RY*(11) C 20 s( 21.65%)p 1.89( 40.93%)d 1.73( 37.42%) 410. (0.00003) RY*(12) C 20 s( 0.51%)p99.99( 75.33%)d47.15( 24.16%) 411. (0.00003) RY*(13) C 20 s( 11.68%)p 5.42( 63.33%)d 2.14( 24.99%) 412. (0.00003) RY*(14) C 20 s( 4.66%)p17.04( 79.34%)d 3.44( 16.01%) 413. (0.00002) RY*(15) C 20 s( 2.06%)p29.46( 60.71%)d18.07( 37.23%) 414. (0.00000) RY*(16) C 20 s( 4.22%)p 8.67( 36.54%)d14.05( 59.25%) 415. (0.00000) RY*(17) C 20 s( 93.98%)p 0.05( 4.75%)d 0.01( 1.27%) 416. (0.00000) RY*(18) C 20 s( 1.45%)p 2.40( 3.48%)d65.56( 95.07%) 417. (0.00000) RY*(19) C 20 s( 5.92%)p14.18( 83.90%)d 1.72( 10.18%) 418. (0.00000) RY*(20) C 20 s( 0.22%)p32.90( 7.09%)d99.99( 92.69%) 419. (0.00001) RY*(21) C 20 s( 26.14%)p 1.27( 33.17%)d 1.56( 40.69%) 420. (0.00001) RY*(22) C 20 s( 2.25%)p12.23( 27.49%)d31.25( 70.26%) 421. (0.00556) RY*( 1) C 21 s( 0.18%)p99.99( 86.94%)d73.54( 12.89%) -0.0000 0.0189 0.0303 0.0204 0.0081 0.0063 -0.4541 0.0282 0.0312 0.0127 -0.4766 0.0432 -0.0069 0.0198 -0.6520 0.0708 -0.0399 0.0397 0.0281 -0.1465 0.2237 -0.0360 0.1058 0.1314 -0.1280 -0.0584 0.0738 422. (0.00269) RY*( 2) C 21 s( 0.29%)p99.99( 97.67%)d 7.05( 2.04%) 0.0000 0.0067 0.0495 0.0155 -0.0124 0.0395 0.8002 -0.1498 -0.1013 0.0101 0.0104 -0.0311 -0.0378 -0.0142 -0.5437 0.0577 0.0177 -0.0336 0.0377 -0.0659 0.0688 0.0078 0.0012 0.0068 -0.0002 0.0717 -0.0594 423. (0.00092) RY*( 3) C 21 s( 10.51%)p 7.05( 74.08%)d 1.47( 15.41%) -0.0000 0.0032 0.3223 -0.0137 0.0317 0.0113 -0.2336 -0.0968 -0.0108 -0.0121 0.7481 0.2196 0.0069 0.0094 -0.2578 -0.0229 -0.0393 -0.0306 0.0936 -0.0574 0.0536 -0.3019 0.0647 0.1568 -0.0813 0.1055 0.0237 424. (0.00078) RY*( 4) C 21 s( 39.33%)p 0.47( 18.58%)d 1.07( 42.09%) -0.0000 0.0029 0.6243 -0.0487 0.0343 0.0067 0.1544 0.0632 -0.0476 0.0115 -0.1849 -0.0928 -0.0546 0.0013 0.3173 0.0291 -0.0909 -0.1448 -0.0170 -0.4359 0.2292 -0.1389 0.1637 0.0873 0.0005 -0.3042 0.1042 425. (0.00050) RY*( 5) C 21 s( 0.50%)p36.19( 18.03%)d99.99( 81.48%) -0.0000 0.0013 0.0311 0.0628 0.0084 0.0004 -0.0936 0.1072 -0.1301 0.0055 0.2191 -0.1861 0.1692 -0.0004 -0.1735 0.0358 -0.0194 -0.4277 -0.4304 0.1841 0.0788 0.4267 0.1471 0.1264 0.2979 -0.3064 -0.0648 426. (0.00035) RY*( 6) C 21 s( 18.57%)p 1.72( 31.88%)d 2.67( 49.55%) -0.0000 -0.0038 0.4113 0.1186 -0.0492 0.0178 -0.0021 0.3190 -0.3012 0.0025 -0.0276 0.0475 -0.0563 0.0043 -0.1454 -0.2721 0.1569 0.3907 -0.2316 0.1266 -0.3566 0.1613 -0.1493 -0.1447 -0.0766 -0.0074 0.2661 427. (0.00029) RY*( 7) C 21 s( 11.02%)p 1.25( 13.75%)d 6.83( 75.23%) -0.0000 -0.0002 0.2922 -0.1572 -0.0083 0.0131 -0.1089 -0.1424 0.2644 -0.0040 0.0467 0.0334 0.0533 0.0094 -0.0634 0.0371 -0.1538 0.0684 0.0047 -0.1334 0.2290 0.3953 -0.1730 -0.6023 0.1898 0.2702 -0.1389 428. (0.00021) RY*( 8) C 21 s( 7.07%)p 2.68( 18.95%)d10.46( 73.98%) -0.0000 -0.0080 0.2561 0.0504 -0.0499 0.0092 0.0236 0.1371 0.1116 0.0145 -0.1932 -0.0354 -0.0358 -0.0086 0.0632 -0.2478 -0.2282 -0.3451 -0.0264 0.1842 -0.0964 0.0968 0.0358 0.3460 -0.1645 0.6205 -0.1852 429. (0.00012) RY*( 9) C 21 s( 6.13%)p 2.37( 14.55%)d12.94( 79.32%) -0.0000 0.0303 0.2171 -0.0389 -0.1084 -0.0002 0.0114 -0.0228 0.0146 0.0125 -0.1512 0.1375 -0.1783 0.0205 -0.0567 0.0991 -0.2398 -0.2036 0.2025 0.6462 -0.0851 -0.2961 0.1378 -0.3266 0.1075 -0.2469 -0.0035 430. (0.00010) RY*(10) C 21 s( 37.04%)p 0.79( 29.21%)d 0.91( 33.75%) 431. (0.00004) RY*(11) C 21 s( 13.41%)p 5.18( 69.43%)d 1.28( 17.15%) 432. (0.00003) RY*(12) C 21 s( 0.77%)p77.09( 59.52%)d51.43( 39.71%) 433. (0.00004) RY*(13) C 21 s( 24.12%)p 1.33( 32.03%)d 1.82( 43.85%) 434. (0.00002) RY*(14) C 21 s( 15.98%)p 4.50( 71.89%)d 0.76( 12.13%) 435. (0.00002) RY*(15) C 21 s( 2.73%)p19.38( 52.94%)d16.23( 44.33%) 436. (0.00001) RY*(16) C 21 s( 11.17%)p 1.48( 16.49%)d 6.48( 72.34%) 437. (0.00001) RY*(17) C 21 s( 7.33%)p 8.33( 61.10%)d 4.30( 31.57%) 438. (0.00000) RY*(18) C 21 s( 0.72%)p 6.68( 4.81%)d99.99( 94.47%) 439. (0.00001) RY*(19) C 21 s( 4.91%)p18.38( 90.26%)d 0.98( 4.83%) 440. (0.00000) RY*(20) C 21 s( 1.25%)p 8.36( 10.45%)d70.59( 88.30%) 441. (0.00000) RY*(21) C 21 s( 81.99%)p 0.16( 13.24%)d 0.06( 4.76%) 442. (0.00001) RY*(22) C 21 s( 5.12%)p 2.80( 14.35%)d15.74( 80.53%) 443. (0.00084) RY*( 1) H 22 s( 99.91%)p 0.00( 0.09%) -0.0021 0.9995 -0.0004 0.0041 0.0076 0.0289 444. (0.00021) RY*( 2) H 22 s( 6.81%)p13.69( 93.19%) 0.0008 0.0072 0.2608 -0.2975 0.8175 -0.4184 445. (0.00017) RY*( 3) H 22 s( 86.81%)p 0.15( 13.19%) 0.0038 0.0061 0.9317 0.0993 -0.3257 -0.1262 446. (0.00004) RY*( 4) H 22 s( 0.04%)p99.99( 99.96%) 447. (0.00005) RY*( 5) H 22 s( 6.48%)p14.44( 93.52%) 448. (0.00094) RY*( 1) H 23 s( 99.85%)p 0.00( 0.15%) -0.0023 0.9992 -0.0002 -0.0278 0.0119 0.0248 449. (0.00022) RY*( 2) H 23 s( 0.51%)p99.99( 99.49%) 0.0005 -0.0090 0.0706 -0.3194 0.8543 -0.4039 450. (0.00016) RY*( 3) H 23 s( 93.24%)p 0.07( 6.76%) 0.0043 0.0095 0.9656 0.1010 -0.1353 -0.1976 451. (0.00004) RY*( 4) H 23 s( 0.25%)p99.99( 99.75%) 452. (0.00005) RY*( 5) H 23 s( 6.19%)p15.14( 93.81%) 453. (0.00462) RY*( 1) O 24 s( 19.12%)p 4.13( 79.02%)d 0.10( 1.85%) -0.0000 0.0035 0.4371 -0.0134 -0.0025 -0.0082 0.2884 -0.0807 0.0273 0.0092 -0.2268 -0.0895 0.0251 0.0267 -0.7926 -0.0988 0.0301 -0.0365 -0.0623 -0.0250 -0.0903 -0.0162 -0.0156 -0.0299 -0.0117 0.0214 0.0506 454. (0.00351) RY*( 2) O 24 s( 0.00%)p 1.00( 97.61%)d 0.02( 2.38%) -0.0000 0.0001 0.0053 -0.0011 0.0000 -0.0011 0.3338 -0.0905 0.0047 0.0032 -0.8118 0.2446 -0.0164 -0.0004 0.3525 -0.1142 0.0081 -0.0976 -0.0056 0.0393 -0.0299 0.0367 0.0442 0.0701 -0.0351 -0.0178 -0.0458 455. (0.00106) RY*( 3) O 24 s( 0.58%)p99.99( 82.28%)d29.45( 17.14%) 0.0000 0.0178 0.0702 0.0202 0.0129 -0.0058 0.3398 -0.7118 -0.0228 0.0010 0.2178 -0.1192 -0.0397 0.0069 0.1776 0.3178 -0.0662 -0.2297 -0.0359 0.0771 -0.0375 -0.0761 0.0584 -0.2809 -0.0288 0.1053 0.0997 456. (0.00068) RY*( 4) O 24 s( 4.22%)p20.38( 85.92%)d 2.34( 9.86%) 0.0000 -0.0046 0.1912 0.0747 0.0010 -0.0304 -0.6212 -0.3986 -0.0177 -0.0164 -0.2379 -0.3458 0.0304 -0.0114 0.0676 -0.3532 0.0800 0.0893 0.0118 0.2440 -0.0343 0.1177 0.0151 -0.1169 -0.0029 0.0445 0.0073 457. (0.00030) RY*( 5) O 24 s( 2.09%)p25.67( 53.75%)d21.09( 44.15%) 0.0000 0.0170 0.1404 0.0260 0.0163 0.0047 -0.4706 -0.0257 -0.0497 -0.0041 -0.2242 0.2213 -0.0351 -0.0128 -0.0908 0.4505 -0.0328 -0.3501 0.0906 -0.4403 0.0106 -0.1541 -0.0787 -0.0861 0.1125 0.1944 -0.1702 458. (0.00024) RY*( 6) O 24 s( 0.03%)p99.99( 53.70%)d99.99( 46.27%) -0.0000 0.0005 0.0154 0.0076 -0.0005 0.0007 0.1112 0.2313 0.0100 0.0084 -0.1984 -0.5800 0.0209 -0.0019 0.1139 0.2848 -0.0241 0.3197 0.2301 -0.2670 -0.1695 -0.0209 0.0503 -0.3221 -0.2883 -0.0788 -0.1076 459. (0.00016) RY*( 7) O 24 s( 55.33%)p 0.31( 16.89%)d 0.50( 27.78%) -0.0000 0.0011 0.7009 0.2491 -0.0073 0.0234 0.0531 -0.0077 0.0825 0.0227 0.1909 0.0233 0.0017 0.0245 0.3288 -0.0976 -0.0541 0.1192 0.0297 -0.2803 0.1659 -0.1090 0.0782 0.3443 -0.1034 -0.0954 0.0167 460. (0.00013) RY*( 8) O 24 s( 0.35%)p25.99( 9.00%)d99.99( 90.65%) -0.0000 0.0005 0.0513 0.0289 0.0002 0.0110 0.0254 0.0900 -0.0143 -0.0229 -0.0574 -0.2509 0.0397 0.0126 0.0579 0.0925 -0.0232 -0.2948 -0.1900 -0.1632 0.2638 0.4938 -0.1642 -0.0946 0.3515 -0.4800 0.2314 461. (0.00005) RY*( 9) O 24 s( 5.26%)p12.74( 66.98%)d 5.28( 27.77%) 462. (0.00004) RY*(10) O 24 s( 1.47%)p17.79( 26.20%)d49.12( 72.33%) 463. (0.00003) RY*(11) O 24 s( 7.43%)p 5.95( 44.23%)d 6.50( 48.33%) 464. (0.00000) RY*(12) O 24 s( 0.22%)p99.99( 97.91%)d 8.50( 1.87%) 465. (0.00000) RY*(13) O 24 s( 0.08%)p99.99( 99.34%)d 7.16( 0.58%) 466. (0.00000) RY*(14) O 24 s( 0.07%)p47.03( 3.31%)d99.99( 96.62%) 467. (0.00000) RY*(15) O 24 s( 99.73%)p 0.00( 0.20%)d 0.00( 0.07%) 468. (0.00000) RY*(16) O 24 s( 1.87%)p 3.28( 6.13%)d49.19( 92.00%) 469. (0.00001) RY*(17) O 24 s( 96.20%)p 0.02( 1.88%)d 0.02( 1.91%) 470. (0.00000) RY*(18) O 24 s( 1.35%)p 1.26( 1.70%)d72.01( 96.96%) 471. (0.00001) RY*(19) O 24 s( 0.63%)p56.69( 35.65%)d99.99( 63.72%) 472. (0.00000) RY*(20) O 24 s( 1.13%)p 6.70( 7.58%)d80.65( 91.29%) 473. (0.00001) RY*(21) O 24 s( 0.30%)p92.84( 28.25%)d99.99( 71.44%) 474. (0.00000) RY*(22) O 24 s( 2.47%)p 1.30( 3.20%)d38.21( 94.33%) 475. (0.00267) RY*( 1) C 25 s( 20.06%)p 2.57( 51.54%)d 1.42( 28.40%) -0.0000 0.0085 0.4474 0.0083 -0.0158 0.0027 -0.5101 -0.2044 0.0179 -0.0222 -0.3113 0.0300 0.0379 -0.0485 -0.2529 0.2070 0.0650 -0.2656 0.0465 -0.2550 0.1468 0.0378 -0.0409 -0.1610 -0.0170 0.2891 -0.1090 476. (0.00224) RY*( 2) C 25 s( 0.01%)p 1.00( 30.70%)d 2.26( 69.29%) -0.0000 0.0002 0.0071 0.0008 -0.0002 -0.0073 0.0554 0.1673 0.0067 0.0182 -0.1659 -0.4447 -0.0113 -0.0097 0.0684 0.2128 0.0071 -0.1622 0.1905 0.3175 -0.1163 -0.3286 -0.0172 0.4494 -0.2010 0.4053 -0.0329 477. (0.00166) RY*( 3) C 25 s( 3.48%)p26.07( 90.84%)d 1.63( 5.68%) -0.0000 0.0230 0.1827 0.0163 -0.0258 -0.0333 0.4885 -0.0047 0.0904 -0.0266 -0.1733 0.0596 0.0530 -0.0295 -0.7776 0.1282 0.0357 0.0938 -0.0227 0.0780 -0.0526 -0.0620 0.0253 0.0706 -0.0002 -0.1614 0.0558 478. (0.00042) RY*( 4) C 25 s( 7.95%)p 7.03( 55.86%)d 4.55( 36.19%) -0.0000 -0.0023 0.2159 -0.1812 -0.0034 0.0003 -0.4421 0.4771 0.0429 -0.0053 -0.2775 0.1305 -0.0202 -0.0123 -0.0370 -0.1944 -0.0002 0.2005 0.0831 0.3669 -0.1953 -0.0714 0.0633 0.0402 0.1617 -0.3223 0.0360 479. (0.00037) RY*( 5) C 25 s( 0.11%)p99.99( 90.80%)d83.46( 9.09%) 0.0000 0.0001 -0.0166 0.0285 -0.0011 -0.0009 0.3006 -0.1813 0.1201 0.0022 -0.6590 0.3122 -0.3071 0.0005 0.3292 -0.1186 0.1482 -0.1531 0.1276 -0.0094 -0.0719 0.1206 -0.0152 0.0553 -0.1505 -0.0737 -0.0065 480. (0.00016) RY*( 6) C 25 s( 15.21%)p 2.19( 33.25%)d 3.39( 51.53%) 0.0000 -0.0007 0.3847 -0.0642 0.0048 0.0099 0.3538 0.2769 -0.1144 0.0042 0.2034 0.1145 0.0411 0.0008 0.1552 0.0062 0.1929 -0.2426 0.1014 0.2440 -0.1688 0.1371 0.0168 -0.4383 0.2045 0.3213 -0.0443 481. (0.00005) RY*( 7) C 25 s( 3.08%)p20.98( 64.72%)d10.44( 32.20%) 482. (0.00001) RY*( 8) C 25 s( 90.26%)p 0.10( 9.44%)d 0.00( 0.30%) 483. (0.00000) RY*( 9) C 25 s( 0.02%)p99.99( 76.89%)d99.99( 23.10%) 484. (0.00000) RY*(10) C 25 s( 96.38%)p 0.02( 2.29%)d 0.01( 1.33%) 485. (0.00000) RY*(11) C 25 s( 41.73%)p 0.51( 21.33%)d 0.89( 36.94%) 486. (0.00000) RY*(12) C 25 s( 1.66%)p54.51( 90.68%)d 4.61( 7.66%) 487. (0.00000) RY*(13) C 25 s( 0.47%)p32.75( 15.51%)d99.99( 84.02%) 488. (0.00001) RY*(14) C 25 s( 0.77%)p18.43( 14.14%)d99.99( 85.09%) 489. (0.00000) RY*(15) C 25 s( 8.56%)p 5.75( 49.26%)d 4.92( 42.17%) 490. (0.00001) RY*(16) C 25 s( 0.40%)p22.89( 9.07%)d99.99( 90.53%) 491. (0.00000) RY*(17) C 25 s( 4.93%)p 8.31( 41.00%)d10.96( 54.07%) 492. (0.00000) RY*(18) C 25 s( 0.02%)p99.99( 5.10%)d99.99( 94.88%) 493. (0.00001) RY*(19) C 25 s( 0.21%)p99.99( 98.57%)d 5.78( 1.22%) 494. (0.00001) RY*(20) C 25 s( 2.74%)p 2.12( 5.82%)d33.32( 91.44%) 495. (0.00000) RY*(21) C 25 s( 1.41%)p24.77( 34.87%)d45.27( 63.73%) 496. (0.00000) RY*(22) C 25 s( 0.38%)p23.11( 8.83%)d99.99( 90.79%) 497. (0.00211) RY*( 1) H 26 s( 97.84%)p 0.02( 2.16%) 0.0036 0.9891 0.0031 0.0495 0.1381 -0.0068 498. (0.00022) RY*( 2) H 26 s( 40.75%)p 1.45( 59.25%) -0.0022 -0.0478 0.6365 0.7575 0.0509 -0.1273 499. (0.00011) RY*( 3) H 26 s( 12.89%)p 6.76( 87.11%) -0.0082 -0.1030 0.3439 -0.3197 0.8543 0.1977 500. (0.00008) RY*( 4) H 26 s( 45.93%)p 1.18( 54.07%) 501. (0.00004) RY*( 5) H 26 s( 2.64%)p36.91( 97.36%) 502. (0.00049) RY*( 1) H 27 s( 93.86%)p 0.07( 6.14%) -0.0002 0.9684 0.0284 -0.0010 0.1061 0.2240 503. (0.00016) RY*( 2) H 27 s( 67.90%)p 0.47( 32.10%) -0.0093 -0.1448 0.8111 -0.2930 0.0981 0.4749 504. (0.00014) RY*( 3) H 27 s( 0.00%)p 1.00(100.00%) 0.0001 0.0034 -0.0028 0.3396 -0.8550 0.3920 505. (0.00006) RY*( 4) H 27 s( 34.44%)p 1.90( 65.56%) 506. (0.00002) RY*( 5) H 27 s( 3.86%)p24.91( 96.14%) 507. (0.00212) RY*( 1) H 28 s( 97.97%)p 0.02( 2.03%) 0.0037 0.9898 0.0030 0.1153 -0.0397 0.0735 508. (0.00022) RY*( 2) H 28 s( 41.51%)p 1.41( 58.49%) -0.0022 -0.0462 0.6426 0.6488 0.3197 -0.2485 509. (0.00011) RY*( 3) H 28 s( 11.23%)p 7.91( 88.77%) -0.0082 -0.1020 0.3191 0.2004 -0.4299 0.8141 510. (0.00008) RY*( 4) H 28 s( 46.85%)p 1.13( 53.15%) 511. (0.00004) RY*( 5) H 28 s( 2.50%)p39.08( 97.50%) 512. (0.00090) RY*( 1) H 29 s( 99.15%)p 0.01( 0.85%) -0.0015 0.9958 0.0019 -0.0789 -0.0057 0.0470 513. (0.00025) RY*( 2) H 29 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0032 0.0084 0.3326 -0.8606 0.3855 514. (0.00015) RY*( 3) H 29 s( 98.27%)p 0.02( 1.73%) 0.0018 -0.0086 0.9913 -0.0178 0.0556 0.1179 515. (0.00006) RY*( 4) H 29 s( 1.88%)p52.15( 98.12%) 516. (0.00004) RY*( 5) H 29 s( 0.73%)p99.99( 99.27%) 517. (0.00138) RY*( 1) H 30 s( 99.46%)p 0.01( 0.54%) -0.0035 0.9973 0.0005 0.0689 0.0242 0.0076 518. (0.00020) RY*( 2) H 30 s( 0.17%)p99.99( 99.83%) 0.0022 -0.0038 0.0416 0.3141 -0.8601 0.3998 519. (0.00014) RY*( 3) H 30 s( 88.33%)p 0.13( 11.67%) 0.0062 0.0082 0.9398 -0.1890 0.1002 0.2663 520. (0.00006) RY*( 4) H 30 s( 2.23%)p43.75( 97.77%) 521. (0.00005) RY*( 5) H 30 s( 9.84%)p 9.17( 90.16%) 522. (0.03747) BD*( 1) C 1 - C 2 ( 48.89%) 0.6992* C 1 s( 33.24%)p 2.01( 66.67%)d 0.00( 0.09%) -0.0002 -0.5765 0.0053 -0.0003 -0.0009 0.0807 0.0097 -0.0009 0.0008 -0.8083 0.0039 0.0031 -0.0029 0.0812 0.0066 -0.0037 0.0010 0.0039 -0.0007 -0.0036 -0.0021 0.0064 0.0004 0.0192 -0.0058 0.0197 0.0051 ( 51.11%) -0.7149* C 2 s( 32.33%)p 2.09( 67.52%)d 0.00( 0.14%) -0.0000 -0.5686 -0.0008 -0.0008 -0.0007 -0.1525 0.0242 -0.0024 0.0025 0.8027 -0.0051 -0.0125 0.0003 -0.0825 0.0102 -0.0011 0.0000 0.0026 0.0037 -0.0026 0.0012 0.0055 0.0007 0.0238 0.0060 0.0271 -0.0036 523. (0.02937) BD*( 1) C 1 - C 6 ( 48.36%) 0.6954* C 1 s( 32.83%)p 2.04( 67.08%)d 0.00( 0.09%) 0.0000 -0.5730 -0.0030 -0.0022 -0.0004 0.6376 0.0278 -0.0042 0.0029 0.4886 -0.0202 0.0018 0.0008 0.1561 0.0054 -0.0029 0.0010 -0.0197 0.0045 -0.0108 -0.0023 -0.0064 -0.0000 -0.0022 0.0020 0.0169 0.0048 ( 51.64%) -0.7186* C 6 s( 32.52%)p 2.07( 67.34%)d 0.00( 0.15%) -0.0002 -0.5702 -0.0008 -0.0011 -0.0019 -0.6609 0.0288 0.0087 0.0009 -0.4589 -0.0156 0.0123 -0.0024 -0.1567 0.0108 0.0008 -0.0007 -0.0199 -0.0092 -0.0110 -0.0007 -0.0055 -0.0021 -0.0009 -0.0041 0.0287 -0.0024 524. (0.23814) BD*( 1) C 1 - F 14 ( 75.30%) 0.8678* C 1 s( 14.82%)p 5.73( 84.96%)d 0.02( 0.23%) 0.0001 -0.3848 0.0050 0.0093 0.0019 -0.2554 -0.0074 0.0045 0.0061 0.1609 -0.0049 -0.0015 -0.0018 -0.8704 0.0182 0.0161 0.0078 -0.0008 -0.0026 -0.0251 0.0075 0.0133 -0.0059 0.0000 0.0018 -0.0331 0.0157 ( 24.70%) -0.4969* F 14 s( 23.11%)p 3.32( 76.82%)d 0.00( 0.07%) -0.0000 -0.4807 0.0071 -0.0073 0.0002 0.2394 -0.0056 -0.0008 -0.0003 -0.1587 0.0012 -0.0007 0.0001 0.8280 -0.0087 0.0022 -0.0010 0.0018 0.0002 -0.0101 -0.0008 0.0082 0.0003 -0.0009 0.0001 -0.0229 -0.0010 525. (0.11159) BD*( 1) C 1 - O 15 ( 70.22%) 0.8380* C 1 s( 19.02%)p 4.25( 80.76%)d 0.01( 0.21%) 0.0001 -0.4360 -0.0094 -0.0033 0.0012 -0.7206 -0.0077 0.0030 -0.0020 0.2840 -0.0228 0.0020 -0.0008 0.4547 -0.0207 -0.0040 0.0035 0.0123 -0.0121 0.0309 -0.0100 -0.0118 0.0072 -0.0208 0.0036 0.0121 0.0013 ( 29.78%) -0.5457* O 15 s( 30.26%)p 2.30( 69.59%)d 0.00( 0.15%) 0.0001 -0.5500 0.0092 0.0023 0.0000 0.6198 -0.0095 -0.0105 0.0011 -0.3434 0.0006 0.0048 0.0018 -0.4400 0.0024 0.0079 0.0007 0.0183 0.0017 0.0221 0.0015 -0.0255 0.0005 0.0009 0.0001 -0.0015 -0.0005 526. (0.01297) BD*( 1) C 2 - C 3 ( 49.89%) 0.7063* C 2 s( 38.73%)p 1.58( 61.16%)d 0.00( 0.12%) 0.0002 -0.6220 -0.0207 0.0020 -0.0005 0.7111 -0.0094 -0.0078 0.0037 -0.2911 0.0439 -0.0044 0.0006 0.1381 -0.0055 -0.0015 0.0010 0.0069 0.0088 -0.0113 -0.0014 0.0033 0.0008 -0.0181 -0.0068 0.0232 -0.0016 ( 50.11%) -0.7079* C 3 s( 37.49%)p 1.67( 62.42%)d 0.00( 0.10%) -0.0001 -0.6118 0.0235 0.0003 0.0002 -0.7208 0.0277 0.0060 -0.0027 0.2785 0.0281 -0.0078 0.0011 -0.1594 0.0042 0.0013 -0.0008 0.0154 0.0064 -0.0096 -0.0008 0.0042 0.0007 -0.0083 -0.0073 0.0210 -0.0028 527. (0.23357) BD*( 2) C 2 - C 3 ( 44.15%) 0.6645* C 2 s( 0.01%)p99.99( 99.96%)d 2.09( 0.03%) -0.0001 0.0114 -0.0033 -0.0017 -0.0002 0.1763 0.0038 -0.0001 -0.0000 -0.0593 -0.0020 -0.0000 -0.0001 -0.9820 -0.0195 -0.0160 0.0002 0.0002 0.0007 0.0128 0.0074 0.0045 -0.0044 -0.0020 -0.0014 0.0059 0.0017 ( 55.85%) -0.7473* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0039 0.0013 -0.0003 0.0000 0.1925 0.0027 0.0037 0.0009 -0.0534 -0.0019 -0.0014 -0.0002 -0.9791 -0.0179 -0.0235 -0.0034 -0.0020 -0.0014 -0.0159 -0.0066 0.0120 0.0018 0.0028 0.0009 -0.0057 -0.0029 528. (0.01558) BD*( 1) C 2 - H 13 ( 40.17%) 0.6338* C 2 s( 28.76%)p 2.47( 71.19%)d 0.00( 0.05%) 0.0003 -0.5360 0.0178 -0.0012 0.0011 -0.6616 -0.0062 0.0036 0.0020 -0.5150 0.0060 -0.0003 0.0007 -0.0940 -0.0015 -0.0008 0.0005 -0.0122 -0.0123 -0.0035 -0.0005 -0.0020 -0.0021 -0.0034 -0.0028 0.0112 0.0021 ( 59.83%) -0.7735* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 -0.0004 0.0137 0.0132 0.0019 529. (0.02770) BD*( 1) C 3 - C 4 ( 50.81%) 0.7128* C 3 s( 34.90%)p 1.86( 65.00%)d 0.00( 0.10%) 0.0001 0.5907 -0.0010 0.0033 0.0012 -0.6558 0.0193 0.0062 0.0002 -0.4569 -0.0173 0.0101 -0.0041 -0.1017 0.0045 0.0010 0.0001 0.0172 0.0084 0.0067 -0.0004 0.0017 0.0020 -0.0024 0.0061 -0.0228 0.0037 ( 49.19%) -0.7014* C 4 s( 33.33%)p 2.00( 66.60%)d 0.00( 0.07%) -0.0000 0.5773 -0.0037 0.0008 0.0003 0.6355 -0.0005 -0.0103 0.0029 0.4987 -0.0219 -0.0017 0.0007 0.1133 0.0002 -0.0020 0.0004 0.0062 0.0139 0.0066 0.0014 0.0002 0.0026 0.0057 0.0041 -0.0178 -0.0026 530. (0.01605) BD*( 1) C 3 - H 12 ( 39.66%) 0.6297* C 3 s( 27.51%)p 2.63( 72.42%)d 0.00( 0.06%) 0.0004 -0.5241 -0.0202 0.0032 0.0008 0.1045 -0.0023 -0.0006 -0.0020 -0.8420 -0.0088 0.0073 0.0049 0.0643 0.0002 -0.0002 -0.0006 0.0030 0.0032 -0.0018 0.0019 0.0031 0.0007 0.0182 0.0077 0.0147 -0.0011 ( 60.34%) -0.7768* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0030 -0.0013 -0.0031 0.0165 -0.0014 531. (0.02355) BD*( 1) C 4 - C 5 ( 49.33%) 0.7024* C 4 s( 33.17%)p 2.01( 66.75%)d 0.00( 0.08%) 0.0001 -0.5759 0.0049 0.0028 0.0000 -0.1048 -0.0153 0.0059 -0.0009 0.8090 -0.0138 -0.0078 0.0014 -0.0389 -0.0025 0.0010 0.0000 0.0030 0.0046 -0.0053 0.0021 0.0010 0.0011 0.0103 0.0135 0.0215 0.0013 ( 50.67%) -0.7118* C 5 s( 35.31%)p 1.83( 64.59%)d 0.00( 0.09%) -0.0001 -0.5943 0.0006 0.0010 -0.0013 0.1468 -0.0245 0.0031 -0.0020 -0.7890 0.0091 0.0162 -0.0011 0.0294 -0.0052 -0.0001 -0.0002 -0.0024 0.0060 -0.0047 0.0028 0.0001 0.0012 0.0162 0.0090 0.0228 -0.0035 532. (0.04803) BD*( 1) C 4 - C 9 ( 47.54%) 0.6895* C 4 s( 33.38%)p 1.99( 66.57%)d 0.00( 0.05%) 0.0001 -0.5778 -0.0013 -0.0017 0.0006 0.7399 -0.0085 -0.0055 -0.0002 -0.3084 -0.0011 0.0032 -0.0003 0.1517 -0.0013 -0.0012 -0.0000 0.0103 0.0085 -0.0059 -0.0036 0.0026 0.0016 -0.0067 -0.0107 0.0106 0.0034 ( 52.46%) -0.7243* C 9 s( 40.54%)p 1.47( 59.42%)d 0.00( 0.05%) -0.0003 -0.6367 -0.0044 -0.0050 -0.0013 -0.7182 0.0042 0.0142 -0.0039 0.2360 -0.0045 -0.0065 0.0025 -0.1495 0.0013 0.0029 -0.0008 0.0094 -0.0043 -0.0051 0.0033 0.0017 -0.0010 -0.0158 0.0034 0.0042 -0.0071 533. (0.01292) BD*( 1) C 5 - C 6 ( 49.89%) 0.7063* C 5 s( 37.52%)p 1.66( 62.37%)d 0.00( 0.11%) -0.0001 -0.6123 0.0162 0.0013 -0.0001 -0.7019 0.0014 0.0110 -0.0026 0.3249 -0.0411 -0.0000 0.0000 -0.1540 0.0002 0.0026 -0.0008 0.0086 0.0084 -0.0119 0.0003 0.0017 0.0017 -0.0147 -0.0064 0.0234 -0.0040 ( 50.11%) -0.7079* C 6 s( 38.58%)p 1.59( 61.32%)d 0.00( 0.11%) 0.0001 -0.6206 0.0241 0.0012 0.0000 0.7104 -0.0422 -0.0048 0.0023 -0.2978 -0.0256 0.0092 -0.0027 0.1312 -0.0102 -0.0002 0.0013 0.0159 0.0093 -0.0094 -0.0022 0.0010 0.0028 -0.0058 -0.0088 0.0227 0.0005 534. (0.26462) BD*( 2) C 5 - C 6 ( 55.48%) 0.7449* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0048 -0.0002 0.0003 0.0003 -0.2099 -0.0021 -0.0022 -0.0007 0.0008 -0.0018 -0.0011 -0.0003 0.9772 0.0150 0.0145 0.0008 0.0013 0.0003 0.0196 0.0053 -0.0045 -0.0032 -0.0020 -0.0023 0.0061 0.0027 ( 44.52%) -0.6672* C 6 s( 0.03%)p99.99( 99.94%)d 1.22( 0.03%) 0.0001 -0.0165 -0.0015 0.0026 0.0004 -0.2034 -0.0022 -0.0005 0.0005 -0.0204 -0.0009 -0.0014 -0.0000 0.9782 0.0226 0.0158 -0.0003 0.0000 -0.0014 -0.0059 -0.0084 0.0144 0.0027 0.0020 0.0011 -0.0031 -0.0024 535. (0.01671) BD*( 1) C 5 - H 8 ( 40.64%) 0.6375* C 5 s( 27.03%)p 2.70( 72.92%)d 0.00( 0.04%) -0.0004 0.5197 0.0144 0.0019 -0.0014 -0.6629 -0.0110 0.0002 0.0022 -0.5198 -0.0039 -0.0017 0.0010 -0.1394 -0.0026 0.0001 0.0003 0.0144 0.0111 0.0034 0.0019 0.0032 0.0022 0.0019 0.0030 -0.0073 -0.0038 ( 59.36%) -0.7704* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0029 0.0007 0.0164 0.0138 0.0035 536. (0.01486) BD*( 1) C 6 - H 7 ( 40.16%) 0.6337* C 6 s( 28.74%)p 2.48( 71.22%)d 0.00( 0.04%) -0.0004 0.5358 0.0194 0.0003 -0.0016 0.1145 0.0029 -0.0026 -0.0019 -0.8359 -0.0027 -0.0002 0.0033 0.0154 0.0014 0.0015 0.0001 -0.0038 -0.0037 0.0019 -0.0022 -0.0015 0.0000 -0.0097 -0.0133 -0.0097 -0.0037 ( 59.84%) -0.7736* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0007 -0.0024 0.0201 -0.0007 537. (0.00554) BD*( 1) C 9 - O 10 ( 65.00%) 0.8062* C 9 s( 32.09%)p 2.11( 67.81%)d 0.00( 0.10%) 0.0000 0.5618 -0.0719 -0.0032 -0.0024 -0.2258 0.0426 -0.0034 -0.0013 0.7851 -0.0699 -0.0056 -0.0027 -0.0620 0.0100 -0.0005 -0.0002 -0.0126 0.0041 0.0007 -0.0004 -0.0036 0.0011 -0.0237 0.0052 -0.0150 0.0038 ( 35.00%) -0.5916* O 10 s( 40.66%)p 1.45( 58.88%)d 0.01( 0.45%) 0.0000 0.6369 -0.0318 -0.0014 -0.0002 0.2111 0.0002 -0.0003 -0.0004 -0.7353 0.0190 0.0007 0.0011 0.0565 -0.0004 -0.0001 -0.0001 -0.0324 -0.0014 0.0020 0.0000 -0.0086 -0.0004 -0.0486 -0.0029 -0.0318 -0.0017 538. (0.31931) BD*( 2) C 9 - O 10 ( 71.03%) 0.8428* C 9 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0005 -0.0005 -0.0001 -0.0000 -0.1975 -0.0060 -0.0049 -0.0009 0.0201 0.0005 0.0006 0.0000 0.9786 0.0291 0.0246 0.0046 -0.0071 -0.0002 -0.0109 -0.0055 0.0333 0.0002 0.0016 0.0011 -0.0051 -0.0020 ( 28.97%) -0.5382* O 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) -0.0000 0.0003 -0.0001 -0.0001 -0.0000 -0.1983 0.0023 -0.0004 0.0005 0.0185 -0.0002 0.0000 -0.0000 0.9784 -0.0114 0.0025 -0.0022 0.0105 0.0001 0.0127 0.0007 -0.0509 -0.0005 -0.0018 -0.0001 0.0064 0.0003 539. (0.07343) BD*( 1) C 9 - H 11 ( 44.50%) 0.6671* C 9 s( 27.73%)p 2.60( 72.21%)d 0.00( 0.06%) 0.0003 -0.5249 -0.0419 0.0029 -0.0001 0.6260 0.0011 -0.0068 -0.0063 0.5624 0.0213 -0.0125 -0.0003 0.1150 -0.0002 -0.0010 -0.0012 -0.0217 0.0038 -0.0023 -0.0012 -0.0040 0.0008 0.0012 -0.0001 0.0082 0.0030 ( 55.50%) -0.7450* H 11 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0119 -0.0006 -0.0169 -0.0167 -0.0030 540. (0.03280) BD*( 1) O 15 - C 16 ( 32.83%) 0.5730* O 15 s( 33.17%)p 2.01( 66.64%)d 0.01( 0.19%) 0.0001 -0.5758 0.0122 -0.0046 0.0000 -0.7383 0.0155 0.0057 0.0002 -0.3438 -0.0015 0.0042 0.0015 -0.0536 -0.0041 -0.0005 0.0016 -0.0328 -0.0026 -0.0100 -0.0011 -0.0092 0.0004 -0.0144 -0.0016 0.0201 0.0014 ( 67.17%) -0.8196* C 16 s( 25.65%)p 2.89( 74.24%)d 0.00( 0.12%) 0.0002 -0.5062 0.0138 -0.0001 0.0005 0.8020 -0.0189 -0.0029 -0.0035 0.3126 -0.0287 -0.0009 -0.0015 -0.0064 -0.0156 -0.0003 -0.0008 -0.0135 0.0144 0.0017 0.0034 -0.0011 -0.0008 -0.0204 0.0069 0.0148 -0.0088 541. (0.03029) BD*( 1) C 16 - C 17 ( 49.85%) 0.7061* C 16 s( 38.24%)p 1.61( 61.71%)d 0.00( 0.05%) -0.0001 -0.6184 -0.0063 0.0001 -0.0001 -0.2428 -0.0085 0.0013 0.0003 -0.3913 -0.0043 0.0041 -0.0006 -0.6362 0.0101 0.0040 -0.0012 -0.0053 -0.0004 -0.0072 0.0073 -0.0155 0.0010 -0.0003 -0.0061 -0.0098 0.0023 ( 50.15%) -0.7082* C 17 s( 34.68%)p 1.88( 65.19%)d 0.00( 0.13%) -0.0000 -0.5889 -0.0022 0.0004 -0.0015 0.3449 -0.0241 -0.0024 -0.0012 0.3944 -0.0084 -0.0035 0.0006 0.6136 0.0068 -0.0101 0.0021 -0.0113 -0.0014 -0.0078 -0.0084 -0.0254 -0.0030 -0.0048 0.0047 -0.0178 -0.0015 542. (0.36479) BD*( 2) C 16 - C 17 ( 51.62%) 0.7185* C 16 s( 0.01%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0001 -0.0039 0.0076 -0.0041 0.0000 -0.3388 -0.0162 -0.0015 -0.0020 0.8545 0.0127 0.0095 0.0035 -0.3923 0.0014 -0.0067 -0.0017 0.0122 0.0056 -0.0100 -0.0010 0.0007 -0.0045 -0.0140 -0.0022 -0.0041 0.0029 ( 48.38%) -0.6955* C 17 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0054 -0.0034 -0.0030 -0.0006 -0.3381 -0.0093 -0.0014 -0.0011 0.8643 0.0130 0.0088 0.0039 -0.3708 -0.0069 -0.0062 -0.0015 0.0070 -0.0018 0.0050 0.0017 -0.0172 -0.0006 0.0041 0.0026 0.0132 0.0014 543. (0.02382) BD*( 1) C 16 - C 21 ( 49.82%) 0.7059* C 16 s( 35.87%)p 1.79( 64.06%)d 0.00( 0.07%) 0.0001 -0.5989 0.0003 0.0004 -0.0000 -0.4258 -0.0337 0.0048 0.0000 0.1327 -0.0139 0.0008 -0.0004 0.6635 -0.0115 -0.0035 0.0001 0.0001 -0.0065 0.0170 -0.0044 -0.0102 -0.0058 -0.0060 -0.0030 -0.0128 0.0015 ( 50.18%) -0.7084* C 21 s( 35.13%)p 1.84( 64.75%)d 0.00( 0.12%) -0.0002 -0.5927 0.0038 0.0012 -0.0011 0.4714 -0.0298 -0.0050 -0.0004 -0.1083 -0.0134 0.0038 -0.0015 -0.6421 -0.0028 0.0119 -0.0035 -0.0033 0.0056 0.0190 0.0083 -0.0164 0.0028 -0.0108 0.0004 -0.0190 -0.0027 544. (0.01420) BD*( 1) C 17 - C 18 ( 50.54%) 0.7109* C 17 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) -0.0001 0.5979 0.0235 -0.0006 -0.0006 0.7466 -0.0157 -0.0088 0.0001 0.2837 -0.0221 -0.0006 -0.0001 -0.0281 -0.0341 0.0055 -0.0010 0.0170 0.0035 -0.0112 0.0017 0.0068 -0.0049 0.0228 0.0039 -0.0036 -0.0092 ( 49.46%) -0.7033* C 18 s( 36.56%)p 1.73( 63.33%)d 0.00( 0.11%) -0.0001 0.6045 0.0150 -0.0018 -0.0004 -0.7484 0.0200 0.0094 -0.0008 -0.2645 -0.0062 0.0069 -0.0010 0.0393 -0.0321 0.0062 -0.0010 0.0209 0.0017 0.0026 -0.0006 0.0123 -0.0064 0.0187 0.0041 -0.0045 -0.0087 545. (0.01561) BD*( 1) C 17 - H 30 ( 37.93%) 0.6159* C 17 s( 29.40%)p 2.40( 70.55%)d 0.00( 0.05%) 0.0003 -0.5418 0.0197 -0.0009 0.0008 0.4540 0.0009 -0.0029 -0.0036 -0.1241 -0.0071 -0.0000 -0.0005 -0.6956 -0.0083 -0.0026 0.0015 0.0013 0.0033 0.0156 0.0083 -0.0045 -0.0002 -0.0093 0.0006 -0.0063 -0.0064 ( 62.07%) -0.7879* H 30 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0028 -0.0005 -0.0125 0.0003 0.0162 546. (0.02869) BD*( 1) C 18 - C 19 ( 50.28%) 0.7091* C 18 s( 34.93%)p 1.86( 64.94%)d 0.00( 0.13%) 0.0000 0.5910 0.0064 0.0013 0.0012 0.4808 -0.0270 -0.0031 -0.0011 -0.1044 -0.0093 0.0044 -0.0013 -0.6374 0.0017 0.0129 -0.0022 0.0023 -0.0053 -0.0215 -0.0076 0.0157 -0.0034 0.0123 -0.0009 0.0185 0.0019 ( 49.72%) -0.7052* C 19 s( 38.66%)p 1.58( 61.28%)d 0.00( 0.06%) 0.0001 0.6218 0.0042 -0.0002 -0.0001 -0.3822 -0.0074 0.0036 0.0014 0.1596 -0.0057 -0.0008 0.0005 0.6641 -0.0063 -0.0047 -0.0001 -0.0016 0.0059 -0.0141 0.0053 0.0087 0.0041 0.0046 0.0024 0.0132 -0.0011 547. (0.40922) BD*( 2) C 18 - C 19 ( 48.20%) 0.6943* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0017 -0.0001 0.0002 -0.0000 0.3261 0.0070 0.0061 0.0008 -0.8612 -0.0180 -0.0149 -0.0026 0.3885 0.0077 0.0068 0.0011 -0.0081 0.0003 -0.0027 -0.0016 0.0125 0.0025 -0.0023 -0.0019 -0.0114 -0.0026 ( 51.80%) -0.7197* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0004 0.0000 0.0004 0.0001 0.3271 0.0051 0.0044 0.0022 -0.8584 -0.0140 -0.0116 -0.0059 0.3942 0.0062 0.0054 0.0029 0.0119 0.0000 -0.0024 -0.0006 -0.0091 0.0007 -0.0057 -0.0013 0.0068 -0.0009 548. (0.01470) BD*( 1) C 18 - H 29 ( 39.94%) 0.6320* C 18 s( 28.36%)p 2.52( 71.60%)d 0.00( 0.04%) 0.0003 -0.5322 0.0176 0.0000 0.0009 -0.3165 -0.0102 0.0034 0.0009 -0.4199 -0.0031 0.0017 0.0015 -0.6628 0.0015 0.0008 0.0026 -0.0079 -0.0017 -0.0071 -0.0082 -0.0112 -0.0072 -0.0024 0.0048 -0.0053 -0.0056 ( 60.06%) -0.7750* H 29 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0006 0.0070 0.0101 0.0166 549. (0.02290) BD*( 1) C 19 - C 20 ( 49.43%) 0.7031* C 19 s( 37.05%)p 1.70( 62.89%)d 0.00( 0.06%) 0.0002 -0.6087 -0.0009 0.0005 0.0002 0.2710 0.0341 -0.0052 -0.0012 0.3932 0.0078 -0.0041 -0.0006 0.6320 -0.0115 -0.0046 -0.0003 -0.0073 -0.0017 -0.0075 0.0072 -0.0165 -0.0003 0.0000 -0.0062 -0.0112 0.0003 ( 50.57%) -0.7111* C 20 s( 34.80%)p 1.87( 65.07%)d 0.00( 0.13%) -0.0002 -0.5899 0.0081 -0.0005 -0.0010 -0.3382 0.0337 0.0008 0.0017 -0.4048 0.0117 0.0053 -0.0011 -0.6091 -0.0025 0.0111 -0.0037 -0.0134 -0.0005 -0.0061 -0.0091 -0.0258 -0.0027 -0.0054 0.0055 -0.0167 -0.0014 550. (0.03271) BD*( 1) C 19 - O 24 ( 68.17%) 0.8257* C 19 s( 24.03%)p 3.16( 75.85%)d 0.00( 0.12%) 0.0002 -0.4900 0.0136 -0.0013 -0.0001 -0.8194 0.0336 0.0048 0.0053 -0.2867 0.0014 0.0025 0.0007 0.0560 -0.0247 0.0014 -0.0028 -0.0171 0.0049 0.0027 -0.0059 -0.0001 -0.0040 -0.0207 0.0100 0.0144 -0.0079 ( 31.83%) -0.5642* O 24 s( 33.09%)p 2.02( 66.72%)d 0.01( 0.19%) 0.0000 -0.5752 0.0066 -0.0025 0.0000 0.7713 -0.0111 -0.0083 -0.0019 0.2475 -0.0073 -0.0038 0.0007 -0.1034 -0.0063 -0.0013 0.0029 -0.0147 -0.0012 0.0236 0.0008 0.0026 0.0011 -0.0314 -0.0021 0.0127 0.0022 551. (0.01197) BD*( 1) C 20 - C 21 ( 49.69%) 0.7049* C 20 s( 36.63%)p 1.73( 63.27%)d 0.00( 0.11%) 0.0001 -0.6050 0.0152 0.0010 0.0005 0.7428 -0.0130 -0.0119 0.0019 0.2807 -0.0200 -0.0019 -0.0003 -0.0132 -0.0346 0.0053 -0.0022 -0.0151 -0.0037 0.0115 -0.0024 -0.0071 0.0049 -0.0225 -0.0039 0.0035 0.0092 ( 50.31%) -0.7093* C 21 s( 36.36%)p 1.75( 63.53%)d 0.00( 0.11%) 0.0000 -0.6027 0.0189 0.0001 0.0003 -0.7534 0.0217 0.0108 -0.0009 -0.2521 -0.0082 0.0063 -0.0012 0.0457 -0.0367 0.0039 -0.0018 -0.0198 -0.0031 -0.0019 0.0005 -0.0115 0.0056 -0.0198 -0.0051 0.0048 0.0091 552. (0.33953) BD*( 2) C 20 - C 21 ( 49.15%) 0.7010* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0016 0.0008 0.0002 0.0001 0.3303 0.0083 0.0071 0.0001 -0.8591 -0.0220 -0.0189 -0.0006 0.3891 0.0101 0.0083 0.0004 0.0103 0.0056 -0.0011 -0.0027 -0.0097 -0.0009 -0.0041 -0.0045 0.0076 0.0002 ( 50.85%) -0.7131* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0062 0.0000 0.0004 0.0001 0.3181 0.0064 0.0084 0.0001 -0.8655 -0.0173 -0.0184 -0.0003 0.3853 0.0059 0.0082 0.0004 -0.0066 -0.0059 0.0077 0.0029 -0.0065 0.0017 0.0107 0.0050 0.0056 0.0003 553. (0.01356) BD*( 1) C 20 - H 23 ( 39.71%) 0.6301* C 20 s( 28.43%)p 2.52( 71.53%)d 0.00( 0.04%) -0.0003 0.5329 0.0194 0.0003 -0.0005 0.4714 0.0063 -0.0030 -0.0033 -0.1320 -0.0002 -0.0011 -0.0003 -0.6896 -0.0055 0.0000 0.0022 0.0011 -0.0048 -0.0117 -0.0105 0.0038 0.0007 0.0074 0.0008 0.0052 0.0064 ( 60.29%) -0.7765* H 23 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0006 -0.0125 0.0026 0.0166 554. (0.01295) BD*( 1) C 21 - H 22 ( 39.46%) 0.6281* C 21 s( 28.37%)p 2.52( 71.59%)d 0.00( 0.04%) -0.0003 0.5323 0.0183 0.0010 -0.0007 -0.3257 -0.0001 0.0028 0.0038 -0.4173 -0.0043 0.0010 0.0022 -0.6600 -0.0078 -0.0017 0.0015 0.0081 0.0023 0.0068 0.0086 0.0105 0.0071 0.0021 -0.0039 0.0041 0.0052 ( 60.54%) -0.7781* H 22 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0005 0.0098 0.0103 0.0155 555. (0.00857) BD*( 1) O 24 - C 25 ( 32.12%) 0.5667* O 24 s( 28.57%)p 2.49( 71.20%)d 0.01( 0.23%) 0.0000 -0.5335 0.0316 0.0010 0.0000 -0.3439 0.0273 0.0024 -0.0008 -0.4311 0.0097 0.0042 0.0007 -0.6380 -0.0017 0.0070 0.0021 -0.0086 0.0001 -0.0104 -0.0021 -0.0349 -0.0009 0.0050 0.0016 -0.0297 -0.0008 ( 67.88%) -0.8239* C 25 s( 22.62%)p 3.42( 77.25%)d 0.01( 0.13%) -0.0001 -0.4736 0.0430 0.0012 0.0008 0.3908 0.0018 -0.0087 0.0005 0.4517 -0.0242 -0.0041 0.0008 0.6420 -0.0532 -0.0014 0.0012 -0.0138 -0.0038 -0.0182 -0.0062 -0.0235 -0.0069 0.0015 0.0011 -0.0117 -0.0036 556. (0.02263) BD*( 1) C 25 - H 26 ( 41.23%) 0.6421* C 25 s( 26.13%)p 2.82( 73.80%)d 0.00( 0.07%) -0.0000 -0.5110 -0.0126 0.0009 -0.0002 -0.0244 0.0110 -0.0046 0.0014 0.4900 0.0110 0.0026 0.0013 -0.7050 -0.0003 -0.0016 0.0001 0.0040 -0.0030 0.0014 -0.0008 0.0201 0.0060 0.0027 0.0057 -0.0120 -0.0009 ( 58.77%) -0.7666* H 26 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0055 0.0002 0.0011 -0.0128 0.0179 557. (0.01026) BD*( 1) C 25 - H 27 ( 41.00%) 0.6403* C 25 s( 25.24%)p 2.96( 74.70%)d 0.00( 0.06%) 0.0002 -0.5023 0.0026 -0.0028 -0.0001 -0.8021 -0.0130 -0.0026 0.0018 -0.1952 -0.0028 -0.0013 0.0001 0.2557 0.0046 -0.0006 -0.0013 -0.0071 -0.0009 0.0098 0.0075 0.0059 -0.0022 -0.0150 -0.0048 0.0112 -0.0027 ( 59.00%) -0.7681* H 27 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0010 0.0003 0.0215 0.0050 -0.0074 558. (0.02246) BD*( 1) C 25 - H 28 ( 41.15%) 0.6415* C 25 s( 26.16%)p 2.82( 73.77%)d 0.00( 0.07%) -0.0000 -0.5114 -0.0127 0.0010 -0.0002 0.4488 0.0152 -0.0017 0.0019 -0.7179 0.0009 -0.0050 0.0003 -0.1435 0.0043 0.0018 0.0006 0.0164 0.0071 0.0088 -0.0035 -0.0039 -0.0006 0.0095 -0.0000 0.0111 0.0039 ( 58.85%) -0.7671* H 28 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0055 0.0002 -0.0112 0.0187 0.0032 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 95.8 99.3 96.0 96.4 2.9 -- -- -- 2. BD ( 1) C 1 - C 6 101.3 215.6 -- -- -- 79.4 36.7 1.3 3. BD ( 1) C 1 - F 14 19.8 327.7 -- -- -- 161.1 145.8 1.1 4. BD ( 1) C 1 - O 15 120.7 334.9 119.3 340.2 4.8 58.1 150.8 3.7 5. BD ( 1) C 2 - C 3 100.9 158.1 100.1 160.2 2.2 78.4 336.5 1.8 6. BD ( 2) C 2 - C 3 100.9 158.1 169.4 341.2 89.7 168.5 344.1 89.5 8. BD ( 1) C 3 - C 4 97.6 216.2 -- -- -- 81.9 37.2 1.1 11. BD ( 1) C 4 - C 9 101.0 158.3 100.7 157.1 1.2 78.8 342.1 3.7 12. BD ( 1) C 5 - C 6 79.6 336.2 78.5 337.7 1.9 99.4 154.5 1.9 13. BD ( 2) C 5 - C 6 79.6 336.2 168.0 0.6 89.5 168.5 6.3 89.5 16. BD ( 1) C 9 - O 10 94.4 106.4 94.1 104.9 1.5 -- -- -- 17. BD ( 2) C 9 - O 10 94.4 106.4 11.5 174.2 90.0 11.5 174.7 90.0 18. BD ( 1) C 9 - H 11 97.1 225.8 97.7 222.9 2.9 -- -- -- 19. BD ( 1) O 15 - C 16 87.8 23.6 85.9 25.3 2.6 88.4 199.9 5.3 20. BD ( 1) C 16 - C 17 39.3 51.5 36.7 57.5 4.5 -- -- -- 21. BD ( 2) C 16 - C 17 39.3 51.5 112.8 112.2 90.8 68.1 291.5 89.7 23. BD ( 1) C 17 - C 18 92.4 20.0 94.3 19.9 1.9 89.1 200.2 1.5 24. BD ( 1) C 17 - H 30 34.3 165.8 33.5 163.6 1.4 -- -- -- 25. BD ( 1) C 18 - C 19 144.3 344.5 143.5 346.2 1.2 32.4 158.2 4.9 26. BD ( 2) C 18 - C 19 144.3 344.5 67.1 290.8 89.8 66.8 290.8 89.9 27. BD ( 1) C 18 - H 29 37.7 53.8 38.8 52.5 1.4 -- -- -- 29. BD ( 1) C 19 - O 24 96.2 18.2 92.1 20.0 4.5 82.2 197.5 1.8 30. BD ( 1) C 20 - C 21 87.8 199.6 86.7 199.8 1.1 90.8 19.5 1.4 31. BD ( 2) C 20 - C 21 87.8 199.6 112.9 111.0 89.5 112.6 110.3 89.8 33. BD ( 1) C 21 - H 22 140.7 231.1 141.8 232.7 1.4 -- -- -- 34. BD ( 1) O 24 - C 25 40.9 51.4 39.6 52.9 1.6 135.8 227.8 4.1 35. BD ( 1) C 25 - H 26 33.2 274.4 35.6 271.9 2.7 -- -- -- 37. BD ( 1) C 25 - H 28 79.0 120.8 80.9 122.7 2.7 -- -- -- 56. LP ( 1) C 4 -- -- 11.2 173.6 -- -- -- -- 57. LP ( 1) O 10 -- -- 94.9 109.4 -- -- -- -- 58. LP ( 2) O 10 -- -- 79.4 18.3 -- -- -- -- 60. LP ( 2) F 14 -- -- 102.8 278.5 -- -- -- -- 61. LP ( 3) F 14 -- -- 100.1 11.1 -- -- -- -- 62. LP ( 1) O 15 -- -- 134.2 253.3 -- -- -- -- 63. LP ( 2) O 15 -- -- 45.4 286.5 -- -- -- -- 64. LP ( 1) O 24 -- -- 145.5 341.9 -- -- -- -- 65. LP ( 2) O 24 -- -- 66.5 291.1 -- -- -- -- 524. BD*( 1) C 1 - F 14 19.8 327.7 -- -- -- 161.1 145.8 1.1 525. BD*( 1) C 1 - O 15 120.7 334.9 119.3 340.2 4.8 58.1 150.8 3.7 527. BD*( 2) C 2 - C 3 100.9 158.1 169.4 341.2 89.7 168.5 344.1 89.5 534. BD*( 2) C 5 - C 6 79.6 336.2 168.0 0.6 89.5 168.5 6.3 89.5 538. BD*( 2) C 9 - O 10 94.4 106.4 11.5 174.2 90.0 11.5 174.7 90.0 542. BD*( 2) C 16 - C 17 39.3 51.5 112.8 112.2 90.8 68.1 291.5 89.7 547. BD*( 2) C 18 - C 19 144.3 344.5 67.1 290.8 89.8 66.8 290.8 89.9 552. BD*( 2) C 20 - C 21 87.8 199.6 112.9 111.0 89.5 112.6 110.3 89.8 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 /106. RY*( 19) C 2 0.53 19.27 0.091 1. BD ( 1) C 1 - C 2 /110. RY*( 1) C 3 0.72 2.04 0.034 1. BD ( 1) C 1 - C 2 /111. RY*( 2) C 3 2.54 1.73 0.059 1. BD ( 1) C 1 - C 2 /176. RY*( 1) C 6 0.94 1.88 0.038 1. BD ( 1) C 1 - C 2 /290. RY*( 2) O 15 0.86 1.35 0.031 1. BD ( 1) C 1 - C 2 /523. BD*( 1) C 1 - C 6 2.32 1.13 0.046 1. BD ( 1) C 1 - C 2 /526. BD*( 1) C 2 - C 3 2.93 1.29 0.055 1. BD ( 1) C 1 - C 2 /528. BD*( 1) C 2 - H 13 0.68 1.11 0.024 1. BD ( 1) C 1 - C 2 /530. BD*( 1) C 3 - H 12 2.48 1.11 0.047 1. BD ( 1) C 1 - C 2 /536. BD*( 1) C 6 - H 7 2.39 1.10 0.046 2. BD ( 1) C 1 - C 6 / 88. RY*( 1) C 2 0.82 1.86 0.035 2. BD ( 1) C 1 - C 6 /154. RY*( 1) C 5 0.79 1.98 0.035 2. BD ( 1) C 1 - C 6 /155. RY*( 2) C 5 2.34 1.65 0.056 2. BD ( 1) C 1 - C 6 /160. RY*( 7) C 5 0.62 2.82 0.038 2. BD ( 1) C 1 - C 6 /289. RY*( 1) O 15 0.73 1.30 0.028 2. BD ( 1) C 1 - C 6 /291. RY*( 3) O 15 0.77 1.53 0.031 2. BD ( 1) C 1 - C 6 /522. BD*( 1) C 1 - C 2 2.38 1.12 0.046 2. BD ( 1) C 1 - C 6 /528. BD*( 1) C 2 - H 13 2.52 1.10 0.047 2. BD ( 1) C 1 - C 6 /533. BD*( 1) C 5 - C 6 2.97 1.29 0.055 2. BD ( 1) C 1 - C 6 /535. BD*( 1) C 5 - H 8 2.59 1.09 0.048 2. BD ( 1) C 1 - C 6 /536. BD*( 1) C 6 - H 7 0.63 1.10 0.024 2. BD ( 1) C 1 - C 6 /540. BD*( 1) O 15 - C 16 2.90 1.01 0.048 3. BD ( 1) C 1 - F 14 / 66. RY*( 1) C 1 0.61 1.86 0.030 3. BD ( 1) C 1 - F 14 /524. BD*( 1) C 1 - F 14 0.78 0.92 0.025 3. BD ( 1) C 1 - F 14 /525. BD*( 1) C 1 - O 15 1.43 1.05 0.035 3. BD ( 1) C 1 - F 14 /526. BD*( 1) C 2 - C 3 0.52 1.43 0.024 3. BD ( 1) C 1 - F 14 /527. BD*( 2) C 2 - C 3 1.31 0.85 0.032 3. BD ( 1) C 1 - F 14 /534. BD*( 2) C 5 - C 6 1.33 0.85 0.032 4. BD ( 1) C 1 - O 15 /311. RY*( 1) C 16 1.05 2.09 0.042 4. BD ( 1) C 1 - O 15 /312. RY*( 2) C 16 1.10 2.33 0.045 4. BD ( 1) C 1 - O 15 /524. BD*( 1) C 1 - F 14 1.57 0.94 0.036 4. BD ( 1) C 1 - O 15 /526. BD*( 1) C 2 - C 3 0.85 1.45 0.031 4. BD ( 1) C 1 - O 15 /527. BD*( 2) C 2 - C 3 0.54 0.87 0.020 4. BD ( 1) C 1 - O 15 /533. BD*( 1) C 5 - C 6 0.99 1.45 0.034 4. BD ( 1) C 1 - O 15 /534. BD*( 2) C 5 - C 6 0.67 0.87 0.023 4. BD ( 1) C 1 - O 15 /543. BD*( 1) C 16 - C 21 1.94 1.35 0.046 5. BD ( 1) C 2 - C 3 / 67. RY*( 2) C 1 0.61 1.85 0.030 5. BD ( 1) C 2 - C 3 / 69. RY*( 4) C 1 1.23 1.82 0.042 5. BD ( 1) C 2 - C 3 /132. RY*( 1) C 4 1.97 2.21 0.059 5. BD ( 1) C 2 - C 3 /135. RY*( 4) C 4 0.50 1.87 0.027 5. BD ( 1) C 2 - C 3 /522. BD*( 1) C 1 - C 2 2.68 1.17 0.050 5. BD ( 1) C 2 - C 3 /524. BD*( 1) C 1 - F 14 0.71 0.83 0.023 5. BD ( 1) C 2 - C 3 /525. BD*( 1) C 1 - O 15 1.67 0.96 0.037 5. BD ( 1) C 2 - C 3 /528. BD*( 1) C 2 - H 13 1.67 1.15 0.039 5. BD ( 1) C 2 - C 3 /529. BD*( 1) C 3 - C 4 3.43 1.27 0.059 5. BD ( 1) C 2 - C 3 /530. BD*( 1) C 3 - H 12 1.23 1.16 0.034 5. BD ( 1) C 2 - C 3 /532. BD*( 1) C 4 - C 9 2.68 1.25 0.052 6. BD ( 2) C 2 - C 3 / 56. LP ( 1) C 4 21.01 0.16 0.076 6. BD ( 2) C 2 - C 3 /133. RY*( 2) C 4 1.06 0.77 0.026 6. BD ( 2) C 2 - C 3 /524. BD*( 1) C 1 - F 14 12.35 0.37 0.062 6. BD ( 2) C 2 - C 3 /525. BD*( 1) C 1 - O 15 5.94 0.50 0.049 6. BD ( 2) C 2 - C 3 /527. BD*( 2) C 2 - C 3 0.52 0.30 0.012 7. BD ( 1) C 2 - H 13 / 66. RY*( 1) C 1 0.82 1.57 0.032 7. BD ( 1) C 2 - H 13 / 67. RY*( 2) C 1 0.54 1.65 0.027 7. BD ( 1) C 2 - H 13 / 72. RY*( 7) C 1 0.55 2.21 0.031 7. BD ( 1) C 2 - H 13 /110. RY*( 1) C 3 1.71 1.88 0.051 7. BD ( 1) C 2 - H 13 /113. RY*( 4) C 3 0.56 2.10 0.031 7. BD ( 1) C 2 - H 13 /523. BD*( 1) C 1 - C 6 3.05 0.98 0.049 7. BD ( 1) C 2 - H 13 /526. BD*( 1) C 2 - C 3 1.28 1.14 0.034 7. BD ( 1) C 2 - H 13 /529. BD*( 1) C 3 - C 4 4.37 1.07 0.061 7. BD ( 1) C 2 - H 13 /530. BD*( 1) C 3 - H 12 0.55 0.96 0.021 8. BD ( 1) C 3 - C 4 / 88. RY*( 1) C 2 1.76 1.85 0.051 8. BD ( 1) C 3 - C 4 / 89. RY*( 2) C 2 0.85 1.39 0.031 8. BD ( 1) C 3 - C 4 / 90. RY*( 3) C 2 1.06 2.02 0.042 8. BD ( 1) C 3 - C 4 /154. RY*( 1) C 5 0.96 1.97 0.039 8. BD ( 1) C 3 - C 4 /208. RY*( 1) C 9 1.29 1.85 0.044 8. BD ( 1) C 3 - C 4 /526. BD*( 1) C 2 - C 3 3.17 1.28 0.057 8. BD ( 1) C 3 - C 4 /528. BD*( 1) C 2 - H 13 2.86 1.10 0.050 8. BD ( 1) C 3 - C 4 /530. BD*( 1) C 3 - H 12 0.75 1.10 0.026 8. BD ( 1) C 3 - C 4 /531. BD*( 1) C 4 - C 5 3.20 1.21 0.056 8. BD ( 1) C 3 - C 4 /532. BD*( 1) C 4 - C 9 2.80 1.20 0.052 8. BD ( 1) C 3 - C 4 /535. BD*( 1) C 5 - H 8 2.65 1.09 0.048 8. BD ( 1) C 3 - C 4 /539. BD*( 1) C 9 - H 11 1.42 1.02 0.034 9. BD ( 1) C 3 - H 12 / 88. RY*( 1) C 2 1.15 1.70 0.040 9. BD ( 1) C 3 - H 12 / 90. RY*( 3) C 2 0.57 1.86 0.029 9. BD ( 1) C 3 - H 12 / 95. RY*( 8) C 2 0.51 2.66 0.033 9. BD ( 1) C 3 - H 12 /132. RY*( 1) C 4 1.36 2.00 0.047 9. BD ( 1) C 3 - H 12 /522. BD*( 1) C 1 - C 2 5.08 0.96 0.063 9. BD ( 1) C 3 - H 12 /526. BD*( 1) C 2 - C 3 0.95 1.13 0.029 9. BD ( 1) C 3 - H 12 /528. BD*( 1) C 2 - H 13 0.63 0.94 0.022 9. BD ( 1) C 3 - H 12 /531. BD*( 1) C 4 - C 5 4.14 1.06 0.059 10. BD ( 1) C 4 - C 5 /110. RY*( 1) C 3 0.96 2.03 0.040 10. BD ( 1) C 4 - C 5 /176. RY*( 1) C 6 1.48 1.87 0.047 10. BD ( 1) C 4 - C 5 /178. RY*( 3) C 6 2.02 1.79 0.054 10. BD ( 1) C 4 - C 5 /211. RY*( 4) C 9 0.58 2.05 0.031 10. BD ( 1) C 4 - C 5 /529. BD*( 1) C 3 - C 4 3.25 1.22 0.056 10. BD ( 1) C 4 - C 5 /530. BD*( 1) C 3 - H 12 2.46 1.11 0.047 10. BD ( 1) C 4 - C 5 /532. BD*( 1) C 4 - C 9 2.32 1.20 0.047 10. BD ( 1) C 4 - C 5 /533. BD*( 1) C 5 - C 6 3.35 1.29 0.059 10. BD ( 1) C 4 - C 5 /535. BD*( 1) C 5 - H 8 0.72 1.09 0.025 10. BD ( 1) C 4 - C 5 /536. BD*( 1) C 6 - H 7 2.94 1.10 0.051 10. BD ( 1) C 4 - C 5 /537. BD*( 1) C 9 - O 10 2.39 1.25 0.049 11. BD ( 1) C 4 - C 9 /110. RY*( 1) C 3 1.41 2.04 0.048 11. BD ( 1) C 4 - C 9 /154. RY*( 1) C 5 1.62 1.99 0.051 11. BD ( 1) C 4 - C 9 /230. RY*( 1) O 10 1.28 1.47 0.039 11. BD ( 1) C 4 - C 9 /526. BD*( 1) C 2 - C 3 2.13 1.30 0.047 11. BD ( 1) C 4 - C 9 /529. BD*( 1) C 3 - C 4 2.92 1.23 0.054 11. BD ( 1) C 4 - C 9 /531. BD*( 1) C 4 - C 5 3.10 1.23 0.055 11. BD ( 1) C 4 - C 9 /533. BD*( 1) C 5 - C 6 2.02 1.30 0.046 11. BD ( 1) C 4 - C 9 /537. BD*( 1) C 9 - O 10 1.45 1.26 0.038 12. BD ( 1) C 5 - C 6 / 67. RY*( 2) C 1 1.32 1.85 0.044 12. BD ( 1) C 5 - C 6 / 68. RY*( 3) C 1 0.66 2.24 0.035 12. BD ( 1) C 5 - C 6 /134. RY*( 3) C 4 2.02 2.20 0.060 12. BD ( 1) C 5 - C 6 /523. BD*( 1) C 1 - C 6 2.51 1.18 0.049 12. BD ( 1) C 5 - C 6 /524. BD*( 1) C 1 - F 14 0.62 0.83 0.022 12. BD ( 1) C 5 - C 6 /525. BD*( 1) C 1 - O 15 1.34 0.96 0.033 12. BD ( 1) C 5 - C 6 /531. BD*( 1) C 4 - C 5 3.46 1.27 0.059 12. BD ( 1) C 5 - C 6 /532. BD*( 1) C 4 - C 9 2.72 1.26 0.052 12. BD ( 1) C 5 - C 6 /535. BD*( 1) C 5 - H 8 1.26 1.14 0.034 12. BD ( 1) C 5 - C 6 /536. BD*( 1) C 6 - H 7 1.73 1.15 0.040 13. BD ( 2) C 5 - C 6 / 56. LP ( 1) C 4 20.95 0.16 0.076 13. BD ( 2) C 5 - C 6 /133. RY*( 2) C 4 1.25 0.77 0.029 13. BD ( 2) C 5 - C 6 /524. BD*( 1) C 1 - F 14 12.41 0.37 0.062 13. BD ( 2) C 5 - C 6 /525. BD*( 1) C 1 - O 15 5.25 0.50 0.046 13. BD ( 2) C 5 - C 6 /534. BD*( 2) C 5 - C 6 0.88 0.30 0.015 14. BD ( 1) C 5 - H 8 /132. RY*( 1) C 4 1.70 2.01 0.052 14. BD ( 1) C 5 - H 8 /137. RY*( 6) C 4 0.58 3.29 0.039 14. BD ( 1) C 5 - H 8 /176. RY*( 1) C 6 1.80 1.72 0.050 14. BD ( 1) C 5 - H 8 /523. BD*( 1) C 1 - C 6 5.01 0.98 0.062 14. BD ( 1) C 5 - H 8 /529. BD*( 1) C 3 - C 4 4.10 1.07 0.059 14. BD ( 1) C 5 - H 8 /533. BD*( 1) C 5 - C 6 0.89 1.14 0.028 14. BD ( 1) C 5 - H 8 /536. BD*( 1) C 6 - H 7 0.53 0.95 0.020 15. BD ( 1) C 6 - H 7 / 66. RY*( 1) C 1 1.06 1.56 0.036 15. BD ( 1) C 6 - H 7 / 69. RY*( 4) C 1 0.91 1.61 0.034 15. BD ( 1) C 6 - H 7 /154. RY*( 1) C 5 1.55 1.82 0.048 15. BD ( 1) C 6 - H 7 /158. RY*( 5) C 5 0.87 2.46 0.041 15. BD ( 1) C 6 - H 7 /522. BD*( 1) C 1 - C 2 3.35 0.96 0.051 15. BD ( 1) C 6 - H 7 /525. BD*( 1) C 1 - O 15 0.59 0.75 0.019 15. BD ( 1) C 6 - H 7 /531. BD*( 1) C 4 - C 5 4.34 1.06 0.061 15. BD ( 1) C 6 - H 7 /533. BD*( 1) C 5 - C 6 1.31 1.13 0.034 15. BD ( 1) C 6 - H 7 /535. BD*( 1) C 5 - H 8 0.53 0.94 0.020 16. BD ( 1) C 9 - O 10 /134. RY*( 3) C 4 1.31 2.50 0.051 16. BD ( 1) C 9 - O 10 /208. RY*( 1) C 9 1.24 2.21 0.047 16. BD ( 1) C 9 - O 10 /531. BD*( 1) C 4 - C 5 1.52 1.57 0.044 16. BD ( 1) C 9 - O 10 /532. BD*( 1) C 4 - C 9 1.76 1.56 0.047 17. BD ( 2) C 9 - O 10 / 56. LP ( 1) C 4 6.48 0.25 0.057 18. BD ( 1) C 9 - H 11 /132. RY*( 1) C 4 1.34 2.00 0.046 18. BD ( 1) C 9 - H 11 /230. RY*( 1) O 10 1.41 1.30 0.038 18. BD ( 1) C 9 - H 11 /232. RY*( 3) O 10 0.63 1.32 0.026 18. BD ( 1) C 9 - H 11 /529. BD*( 1) C 3 - C 4 5.46 1.06 0.068 19. BD ( 1) O 15 - C 16 / 67. RY*( 2) C 1 1.62 2.05 0.051 19. BD ( 1) O 15 - C 16 /421. RY*( 1) C 21 0.78 2.24 0.037 19. BD ( 1) O 15 - C 16 /523. BD*( 1) C 1 - C 6 0.78 1.38 0.029 19. BD ( 1) O 15 - C 16 /541. BD*( 1) C 16 - C 17 1.07 1.45 0.035 19. BD ( 1) O 15 - C 16 /543. BD*( 1) C 16 - C 21 0.66 1.44 0.028 19. BD ( 1) O 15 - C 16 /544. BD*( 1) C 17 - C 18 1.12 1.45 0.036 19. BD ( 1) O 15 - C 16 /551. BD*( 1) C 20 - C 21 1.40 1.46 0.040 20. BD ( 1) C 16 - C 17 /289. RY*( 1) O 15 0.92 1.37 0.032 20. BD ( 1) C 16 - C 17 /355. RY*( 1) C 18 1.40 2.04 0.048 20. BD ( 1) C 16 - C 17 /356. RY*( 2) C 18 1.26 2.34 0.049 20. BD ( 1) C 16 - C 17 /421. RY*( 1) C 21 1.33 2.06 0.047 20. BD ( 1) C 16 - C 17 /422. RY*( 2) C 21 0.63 1.82 0.030 20. BD ( 1) C 16 - C 17 /540. BD*( 1) O 15 - C 16 0.60 1.08 0.023 20. BD ( 1) C 16 - C 17 /543. BD*( 1) C 16 - C 21 3.78 1.26 0.062 20. BD ( 1) C 16 - C 17 /544. BD*( 1) C 17 - C 18 2.81 1.27 0.053 20. BD ( 1) C 16 - C 17 /545. BD*( 1) C 17 - H 30 1.23 1.16 0.034 20. BD ( 1) C 16 - C 17 /548. BD*( 1) C 18 - H 29 2.30 1.12 0.045 20. BD ( 1) C 16 - C 17 /554. BD*( 1) C 21 - H 22 2.20 1.13 0.045 21. BD ( 2) C 16 - C 17 /290. RY*( 2) O 15 0.82 0.97 0.028 21. BD ( 2) C 16 - C 17 /357. RY*( 3) C 18 1.21 0.67 0.028 21. BD ( 2) C 16 - C 17 /423. RY*( 3) C 21 1.07 0.94 0.031 21. BD ( 2) C 16 - C 17 /547. BD*( 2) C 18 - C 19 20.99 0.27 0.068 21. BD ( 2) C 16 - C 17 /552. BD*( 2) C 20 - C 21 20.14 0.28 0.067 22. BD ( 1) C 16 - C 21 /289. RY*( 1) O 15 1.38 1.36 0.039 22. BD ( 1) C 16 - C 21 /333. RY*( 1) C 17 0.68 2.00 0.033 22. BD ( 1) C 16 - C 21 /334. RY*( 2) C 17 0.74 2.05 0.035 22. BD ( 1) C 16 - C 21 /399. RY*( 1) C 20 0.69 2.03 0.034 22. BD ( 1) C 16 - C 21 /400. RY*( 2) C 20 2.14 1.84 0.056 22. BD ( 1) C 16 - C 21 /525. BD*( 1) C 1 - O 15 2.86 0.97 0.048 22. BD ( 1) C 16 - C 21 /540. BD*( 1) O 15 - C 16 0.64 1.08 0.023 22. BD ( 1) C 16 - C 21 /541. BD*( 1) C 16 - C 17 3.65 1.26 0.061 22. BD ( 1) C 16 - C 21 /545. BD*( 1) C 17 - H 30 2.47 1.15 0.048 22. BD ( 1) C 16 - C 21 /551. BD*( 1) C 20 - C 21 2.78 1.27 0.053 22. BD ( 1) C 16 - C 21 /553. BD*( 1) C 20 - H 23 2.51 1.11 0.047 22. BD ( 1) C 16 - C 21 /554. BD*( 1) C 21 - H 22 0.99 1.12 0.030 23. BD ( 1) C 17 - C 18 /312. RY*( 2) C 16 2.01 2.24 0.060 23. BD ( 1) C 17 - C 18 /378. RY*( 2) C 19 2.05 2.18 0.060 23. BD ( 1) C 17 - C 18 /540. BD*( 1) O 15 - C 16 4.78 1.08 0.064 23. BD ( 1) C 17 - C 18 /541. BD*( 1) C 16 - C 17 2.92 1.27 0.054 23. BD ( 1) C 17 - C 18 /545. BD*( 1) C 17 - H 30 1.14 1.15 0.033 23. BD ( 1) C 17 - C 18 /546. BD*( 1) C 18 - C 19 3.40 1.26 0.058 23. BD ( 1) C 17 - C 18 /548. BD*( 1) C 18 - H 29 1.20 1.12 0.033 23. BD ( 1) C 17 - C 18 /550. BD*( 1) C 19 - O 24 5.04 1.02 0.064 24. BD ( 1) C 17 - H 30 /311. RY*( 1) C 16 1.98 1.80 0.054 24. BD ( 1) C 17 - H 30 /316. RY*( 6) C 16 0.67 3.21 0.042 24. BD ( 1) C 17 - H 30 /355. RY*( 1) C 18 1.19 1.85 0.042 24. BD ( 1) C 17 - H 30 /360. RY*( 6) C 18 0.64 2.14 0.033 24. BD ( 1) C 17 - H 30 /540. BD*( 1) O 15 - C 16 0.59 0.89 0.021 24. BD ( 1) C 17 - H 30 /541. BD*( 1) C 16 - C 17 0.74 1.08 0.025 24. BD ( 1) C 17 - H 30 /543. BD*( 1) C 16 - C 21 3.99 1.06 0.058 24. BD ( 1) C 17 - H 30 /544. BD*( 1) C 17 - C 18 0.85 1.08 0.027 24. BD ( 1) C 17 - H 30 /546. BD*( 1) C 18 - C 19 4.00 1.07 0.058 24. BD ( 1) C 17 - H 30 /548. BD*( 1) C 18 - H 29 0.56 0.93 0.020 25. BD ( 1) C 18 - C 19 /333. RY*( 1) C 17 1.98 2.02 0.057 25. BD ( 1) C 18 - C 19 /334. RY*( 2) C 17 0.88 2.08 0.038 25. BD ( 1) C 18 - C 19 /399. RY*( 1) C 20 1.52 2.06 0.050 25. BD ( 1) C 18 - C 19 /453. RY*( 1) O 24 0.53 1.41 0.025 25. BD ( 1) C 18 - C 19 /544. BD*( 1) C 17 - C 18 3.04 1.29 0.056 25. BD ( 1) C 18 - C 19 /545. BD*( 1) C 17 - H 30 2.03 1.18 0.044 25. BD ( 1) C 18 - C 19 /548. BD*( 1) C 18 - H 29 1.15 1.14 0.032 25. BD ( 1) C 18 - C 19 /549. BD*( 1) C 19 - C 20 4.46 1.28 0.067 25. BD ( 1) C 18 - C 19 /553. BD*( 1) C 20 - H 23 2.22 1.14 0.045 26. BD ( 2) C 18 - C 19 /335. RY*( 3) C 17 1.34 0.83 0.032 26. BD ( 2) C 18 - C 19 /401. RY*( 3) C 20 1.76 0.94 0.039 26. BD ( 2) C 18 - C 19 /454. RY*( 2) O 24 0.72 1.08 0.027 26. BD ( 2) C 18 - C 19 /542. BD*( 2) C 16 - C 17 17.66 0.30 0.067 26. BD ( 2) C 18 - C 19 /552. BD*( 2) C 20 - C 21 17.71 0.30 0.065 27. BD ( 1) C 18 - H 29 /333. RY*( 1) C 17 1.48 1.84 0.047 27. BD ( 1) C 18 - H 29 /377. RY*( 1) C 19 1.98 1.86 0.054 27. BD ( 1) C 18 - H 29 /382. RY*( 6) C 19 0.62 3.05 0.039 27. BD ( 1) C 18 - H 29 /541. BD*( 1) C 16 - C 17 3.76 1.10 0.057 27. BD ( 1) C 18 - H 29 /544. BD*( 1) C 17 - C 18 0.80 1.10 0.027 27. BD ( 1) C 18 - H 29 /546. BD*( 1) C 18 - C 19 0.59 1.09 0.023 27. BD ( 1) C 18 - H 29 /549. BD*( 1) C 19 - C 20 3.93 1.09 0.058 27. BD ( 1) C 18 - H 29 /550. BD*( 1) C 19 - O 24 0.77 0.86 0.023 28. BD ( 1) C 19 - C 20 /355. RY*( 1) C 18 0.83 2.05 0.037 28. BD ( 1) C 19 - C 20 /356. RY*( 2) C 18 0.68 2.35 0.036 28. BD ( 1) C 19 - C 20 /421. RY*( 1) C 21 1.09 2.07 0.043 28. BD ( 1) C 19 - C 20 /422. RY*( 2) C 21 1.79 1.83 0.051 28. BD ( 1) C 19 - C 20 /453. RY*( 1) O 24 1.17 1.40 0.036 28. BD ( 1) C 19 - C 20 /546. BD*( 1) C 18 - C 19 4.35 1.27 0.066 28. BD ( 1) C 19 - C 20 /548. BD*( 1) C 18 - H 29 2.68 1.13 0.049 28. BD ( 1) C 19 - C 20 /551. BD*( 1) C 20 - C 21 2.86 1.29 0.054 28. BD ( 1) C 19 - C 20 /553. BD*( 1) C 20 - H 23 1.03 1.13 0.031 28. BD ( 1) C 19 - C 20 /554. BD*( 1) C 21 - H 22 2.38 1.14 0.047 28. BD ( 1) C 19 - C 20 /555. BD*( 1) O 24 - C 25 3.00 0.98 0.049 29. BD ( 1) C 19 - O 24 /399. RY*( 1) C 20 0.77 2.23 0.037 29. BD ( 1) C 19 - O 24 /477. RY*( 3) C 25 1.88 1.72 0.051 29. BD ( 1) C 19 - O 24 /544. BD*( 1) C 17 - C 18 1.07 1.46 0.035 29. BD ( 1) C 19 - O 24 /546. BD*( 1) C 18 - C 19 0.71 1.46 0.029 29. BD ( 1) C 19 - O 24 /549. BD*( 1) C 19 - C 20 0.53 1.45 0.025 29. BD ( 1) C 19 - O 24 /551. BD*( 1) C 20 - C 21 1.32 1.47 0.039 29. BD ( 1) C 19 - O 24 /557. BD*( 1) C 25 - H 27 0.51 1.25 0.023 30. BD ( 1) C 20 - C 21 /311. RY*( 1) C 16 1.83 2.00 0.054 30. BD ( 1) C 20 - C 21 /312. RY*( 2) C 16 0.71 2.25 0.036 30. BD ( 1) C 20 - C 21 /377. RY*( 1) C 19 1.76 2.04 0.054 30. BD ( 1) C 20 - C 21 /378. RY*( 2) C 19 0.56 2.20 0.031 30. BD ( 1) C 20 - C 21 /540. BD*( 1) O 15 - C 16 3.36 1.09 0.054 30. BD ( 1) C 20 - C 21 /543. BD*( 1) C 16 - C 21 2.62 1.26 0.051 30. BD ( 1) C 20 - C 21 /549. BD*( 1) C 19 - C 20 2.93 1.27 0.054 30. BD ( 1) C 20 - C 21 /550. BD*( 1) C 19 - O 24 3.75 1.03 0.056 30. BD ( 1) C 20 - C 21 /553. BD*( 1) C 20 - H 23 1.25 1.13 0.034 30. BD ( 1) C 20 - C 21 /554. BD*( 1) C 21 - H 22 1.12 1.14 0.032 31. BD ( 2) C 20 - C 21 /542. BD*( 2) C 16 - C 17 17.59 0.29 0.066 31. BD ( 2) C 20 - C 21 /547. BD*( 2) C 18 - C 19 19.71 0.28 0.069 32. BD ( 1) C 20 - H 23 /377. RY*( 1) C 19 0.62 1.86 0.030 32. BD ( 1) C 20 - H 23 /378. RY*( 2) C 19 0.99 2.01 0.040 32. BD ( 1) C 20 - H 23 /421. RY*( 1) C 21 1.51 1.88 0.048 32. BD ( 1) C 20 - H 23 /426. RY*( 6) C 21 0.59 2.66 0.036 32. BD ( 1) C 20 - H 23 /543. BD*( 1) C 16 - C 21 3.69 1.08 0.056 32. BD ( 1) C 20 - H 23 /546. BD*( 1) C 18 - C 19 4.29 1.09 0.061 32. BD ( 1) C 20 - H 23 /549. BD*( 1) C 19 - C 20 0.52 1.08 0.021 32. BD ( 1) C 20 - H 23 /550. BD*( 1) C 19 - O 24 1.26 0.85 0.029 32. BD ( 1) C 20 - H 23 /551. BD*( 1) C 20 - C 21 0.87 1.11 0.028 33. BD ( 1) C 21 - H 22 /311. RY*( 1) C 16 0.91 1.81 0.036 33. BD ( 1) C 21 - H 22 /312. RY*( 2) C 16 0.82 2.06 0.037 33. BD ( 1) C 21 - H 22 /319. RY*( 9) C 16 0.75 3.12 0.043 33. BD ( 1) C 21 - H 22 /399. RY*( 1) C 20 1.42 1.86 0.046 33. BD ( 1) C 21 - H 22 /404. RY*( 6) C 20 0.68 3.16 0.042 33. BD ( 1) C 21 - H 22 /540. BD*( 1) O 15 - C 16 1.16 0.90 0.029 33. BD ( 1) C 21 - H 22 /541. BD*( 1) C 16 - C 17 4.06 1.09 0.059 33. BD ( 1) C 21 - H 22 /543. BD*( 1) C 16 - C 21 0.51 1.07 0.021 33. BD ( 1) C 21 - H 22 /549. BD*( 1) C 19 - C 20 3.78 1.07 0.057 33. BD ( 1) C 21 - H 22 /551. BD*( 1) C 20 - C 21 0.77 1.10 0.026 33. BD ( 1) C 21 - H 22 /553. BD*( 1) C 20 - H 23 0.50 0.93 0.019 34. BD ( 1) O 24 - C 25 /377. RY*( 1) C 19 0.77 2.18 0.037 34. BD ( 1) O 24 - C 25 /378. RY*( 2) C 19 1.69 2.34 0.056 34. BD ( 1) O 24 - C 25 /549. BD*( 1) C 19 - C 20 2.42 1.41 0.052 35. BD ( 1) C 25 - H 26 /454. RY*( 2) O 24 0.83 1.37 0.030 36. BD ( 1) C 25 - H 27 /453. RY*( 1) O 24 0.54 1.25 0.023 36. BD ( 1) C 25 - H 27 /455. RY*( 3) O 24 0.81 1.92 0.035 36. BD ( 1) C 25 - H 27 /550. BD*( 1) C 19 - O 24 3.41 0.88 0.049 37. BD ( 1) C 25 - H 28 /454. RY*( 2) O 24 0.85 1.36 0.030 38. CR ( 1) C 1 / 91. RY*( 4) C 2 0.64 11.37 0.076 38. CR ( 1) C 1 /178. RY*( 3) C 6 0.79 11.31 0.084 38. CR ( 1) C 1 /179. RY*( 4) C 6 0.53 11.49 0.070 38. CR ( 1) C 1 /522. BD*( 1) C 1 - C 2 0.84 10.64 0.085 38. CR ( 1) C 1 /523. BD*( 1) C 1 - C 6 1.10 10.65 0.097 38. CR ( 1) C 1 /524. BD*( 1) C 1 - F 14 2.64 10.30 0.157 38. CR ( 1) C 1 /525. BD*( 1) C 1 - O 15 0.82 10.43 0.085 38. CR ( 1) C 1 /526. BD*( 1) C 2 - C 3 0.55 10.81 0.069 38. CR ( 1) C 1 /533. BD*( 1) C 5 - C 6 0.59 10.81 0.071 38. CR ( 1) C 1 /540. BD*( 1) O 15 - C 16 1.02 10.53 0.093 39. CR ( 1) C 2 / 67. RY*( 2) C 1 1.28 11.15 0.107 39. CR ( 1) C 2 / 68. RY*( 3) C 1 1.10 11.54 0.101 39. CR ( 1) C 2 /111. RY*( 2) C 3 1.55 11.08 0.117 39. CR ( 1) C 2 /526. BD*( 1) C 2 - C 3 0.55 10.64 0.069 39. CR ( 1) C 2 /529. BD*( 1) C 3 - C 4 0.91 10.57 0.088 40. CR ( 1) C 3 / 90. RY*( 3) C 2 1.91 11.38 0.132 40. CR ( 1) C 3 /134. RY*( 3) C 4 1.77 11.51 0.127 40. CR ( 1) C 3 /522. BD*( 1) C 1 - C 2 0.88 10.48 0.087 40. CR ( 1) C 3 /531. BD*( 1) C 4 - C 5 0.69 10.58 0.077 40. CR ( 1) C 3 /532. BD*( 1) C 4 - C 9 0.74 10.56 0.080 41. CR ( 1) C 4 /111. RY*( 2) C 3 1.19 11.06 0.103 41. CR ( 1) C 4 /155. RY*( 2) C 5 1.17 10.99 0.101 41. CR ( 1) C 4 /213. RY*( 6) C 9 0.65 11.59 0.078 41. CR ( 1) C 4 /526. BD*( 1) C 2 - C 3 0.76 10.63 0.080 41. CR ( 1) C 4 /533. BD*( 1) C 5 - C 6 0.76 10.63 0.081 41. CR ( 1) C 4 /537. BD*( 1) C 9 - O 10 0.75 10.59 0.080 42. CR ( 1) C 5 /132. RY*( 1) C 4 1.27 11.52 0.108 42. CR ( 1) C 5 /134. RY*( 3) C 4 0.67 11.51 0.078 42. CR ( 1) C 5 /178. RY*( 3) C 6 2.12 11.16 0.137 42. CR ( 1) C 5 /523. BD*( 1) C 1 - C 6 0.82 10.49 0.083 42. CR ( 1) C 5 /529. BD*( 1) C 3 - C 4 0.68 10.58 0.076 42. CR ( 1) C 5 /532. BD*( 1) C 4 - C 9 0.72 10.57 0.079 42. CR ( 1) C 5 /536. BD*( 1) C 6 - H 7 0.52 10.46 0.066 43. CR ( 1) C 6 / 67. RY*( 2) C 1 0.72 11.15 0.080 43. CR ( 1) C 6 / 69. RY*( 4) C 1 1.31 11.12 0.108 43. CR ( 1) C 6 /155. RY*( 2) C 5 1.58 11.00 0.118 43. CR ( 1) C 6 /531. BD*( 1) C 4 - C 5 0.94 10.57 0.090 43. CR ( 1) C 6 /533. BD*( 1) C 5 - C 6 0.57 10.64 0.070 44. CR ( 1) C 9 /132. RY*( 1) C 4 1.04 11.60 0.098 44. CR ( 1) C 9 /529. BD*( 1) C 3 - C 4 0.93 10.66 0.089 44. CR ( 1) C 9 /531. BD*( 1) C 4 - C 5 0.81 10.66 0.083 45. CR ( 1) O 10 /208. RY*( 1) C 9 5.35 20.03 0.293 45. CR ( 1) O 10 /532. BD*( 1) C 4 - C 9 0.67 19.38 0.103 46. CR ( 1) F 14 / 66. RY*( 1) C 1 1.49 25.43 0.174 47. CR ( 1) O 15 / 67. RY*( 2) C 1 1.39 20.09 0.149 47. CR ( 1) O 15 / 69. RY*( 4) C 1 0.70 20.06 0.106 47. CR ( 1) O 15 /311. RY*( 1) C 16 2.22 20.22 0.189 47. CR ( 1) O 15 /541. BD*( 1) C 16 - C 17 0.59 19.49 0.097 48. CR ( 1) C 16 /333. RY*( 1) C 17 0.52 11.40 0.069 48. CR ( 1) C 16 /334. RY*( 2) C 17 0.80 11.45 0.086 48. CR ( 1) C 16 /422. RY*( 2) C 21 1.36 11.21 0.110 48. CR ( 1) C 16 /525. BD*( 1) C 1 - O 15 1.15 10.37 0.100 48. CR ( 1) C 16 /540. BD*( 1) O 15 - C 16 0.96 10.48 0.090 48. CR ( 1) C 16 /541. BD*( 1) C 16 - C 17 0.74 10.66 0.080 48. CR ( 1) C 16 /543. BD*( 1) C 16 - C 21 0.86 10.65 0.086 48. CR ( 1) C 16 /544. BD*( 1) C 17 - C 18 0.66 10.66 0.075 48. CR ( 1) C 16 /551. BD*( 1) C 20 - C 21 0.68 10.67 0.076 49. CR ( 1) C 17 /311. RY*( 1) C 16 1.61 11.32 0.121 49. CR ( 1) C 17 /312. RY*( 2) C 16 0.97 11.56 0.095 49. CR ( 1) C 17 /356. RY*( 2) C 18 1.47 11.67 0.117 49. CR ( 1) C 17 /517. RY*( 1) H 30 0.55 11.49 0.071 49. CR ( 1) C 17 /540. BD*( 1) O 15 - C 16 0.82 10.41 0.083 49. CR ( 1) C 17 /543. BD*( 1) C 16 - C 21 0.76 10.58 0.081 49. CR ( 1) C 17 /546. BD*( 1) C 18 - C 19 0.80 10.59 0.083 50. CR ( 1) C 18 /334. RY*( 2) C 17 1.80 11.40 0.128 50. CR ( 1) C 18 /377. RY*( 1) C 19 2.10 11.37 0.138 50. CR ( 1) C 18 /378. RY*( 2) C 19 0.66 11.52 0.078 50. CR ( 1) C 18 /541. BD*( 1) C 16 - C 17 0.72 10.61 0.079 50. CR ( 1) C 18 /549. BD*( 1) C 19 - C 20 0.83 10.59 0.084 50. CR ( 1) C 18 /550. BD*( 1) C 19 - O 24 0.82 10.36 0.083 51. CR ( 1) C 19 /356. RY*( 2) C 18 0.93 11.75 0.093 51. CR ( 1) C 19 /400. RY*( 2) C 20 1.37 11.25 0.111 51. CR ( 1) C 19 /544. BD*( 1) C 17 - C 18 0.63 10.68 0.073 51. CR ( 1) C 19 /546. BD*( 1) C 18 - C 19 0.82 10.67 0.084 51. CR ( 1) C 19 /549. BD*( 1) C 19 - C 20 0.90 10.66 0.088 51. CR ( 1) C 19 /550. BD*( 1) C 19 - O 24 1.22 10.43 0.102 51. CR ( 1) C 19 /551. BD*( 1) C 20 - C 21 0.62 10.68 0.073 51. CR ( 1) C 19 /555. BD*( 1) O 24 - C 25 1.08 10.37 0.095 52. CR ( 1) C 20 /378. RY*( 2) C 19 2.10 11.52 0.139 52. CR ( 1) C 20 /422. RY*( 2) C 21 1.47 11.15 0.114 52. CR ( 1) C 20 /543. BD*( 1) C 16 - C 21 0.72 10.59 0.079 52. CR ( 1) C 20 /546. BD*( 1) C 18 - C 19 0.99 10.60 0.092 52. CR ( 1) C 20 /550. BD*( 1) C 19 - O 24 0.53 10.36 0.067 53. CR ( 1) C 21 /312. RY*( 2) C 16 2.24 11.57 0.144 53. CR ( 1) C 21 /399. RY*( 1) C 20 0.51 11.37 0.068 53. CR ( 1) C 21 /400. RY*( 2) C 20 1.33 11.18 0.109 53. CR ( 1) C 21 /541. BD*( 1) C 16 - C 17 0.87 10.60 0.086 53. CR ( 1) C 21 /549. BD*( 1) C 19 - C 20 0.72 10.59 0.079 54. CR ( 1) O 24 /377. RY*( 1) C 19 1.91 20.31 0.176 54. CR ( 1) O 24 /475. RY*( 1) C 25 0.75 20.11 0.110 54. CR ( 1) O 24 /477. RY*( 3) C 25 0.63 19.80 0.100 54. CR ( 1) O 24 /546. BD*( 1) C 18 - C 19 0.50 19.53 0.089 55. CR ( 1) C 25 /503. RY*( 2) H 27 0.58 12.19 0.075 55. CR ( 1) C 25 /550. BD*( 1) C 19 - O 24 1.12 10.45 0.097 55. CR ( 1) C 25 /555. BD*( 1) O 24 - C 25 1.34 10.40 0.105 56. LP ( 1) C 4 /112. RY*( 3) C 3 1.67 1.56 0.059 56. LP ( 1) C 4 /133. RY*( 2) C 4 1.09 0.61 0.030 56. LP ( 1) C 4 /159. RY*( 6) C 5 1.69 1.63 0.061 56. LP ( 1) C 4 /212. RY*( 5) C 9 2.17 0.99 0.054 56. LP ( 1) C 4 /527. BD*( 2) C 2 - C 3 69.87 0.14 0.105 56. LP ( 1) C 4 /534. BD*( 2) C 5 - C 6 73.72 0.14 0.106 56. LP ( 1) C 4 /538. BD*( 2) C 9 - O 10 122.79 0.11 0.119 57. LP ( 1) O 10 /208. RY*( 1) C 9 13.53 1.87 0.142 57. LP ( 1) O 10 /228. RY*( 21) C 9 1.04 3.25 0.052 57. LP ( 1) O 10 /532. BD*( 1) C 4 - C 9 1.82 1.22 0.042 57. LP ( 1) O 10 /539. BD*( 1) C 9 - H 11 0.55 1.03 0.022 58. LP ( 2) O 10 /209. RY*( 2) C 9 1.66 2.10 0.054 58. LP ( 2) O 10 /532. BD*( 1) C 4 - C 9 14.79 0.78 0.098 58. LP ( 2) O 10 /539. BD*( 1) C 9 - H 11 23.43 0.60 0.107 59. LP ( 1) F 14 / 66. RY*( 1) C 1 5.52 2.11 0.096 59. LP ( 1) F 14 / 69. RY*( 4) C 1 1.74 2.16 0.055 60. LP ( 2) F 14 /522. BD*( 1) C 1 - C 2 3.31 0.82 0.047 60. LP ( 2) F 14 /523. BD*( 1) C 1 - C 6 0.86 0.83 0.024 60. LP ( 2) F 14 /525. BD*( 1) C 1 - O 15 2.32 0.61 0.034 60. LP ( 2) F 14 /527. BD*( 2) C 2 - C 3 0.91 0.42 0.018 61. LP ( 3) F 14 / 70. RY*( 5) C 1 0.54 2.07 0.030 61. LP ( 3) F 14 /523. BD*( 1) C 1 - C 6 2.55 0.85 0.041 61. LP ( 3) F 14 /525. BD*( 1) C 1 - O 15 5.18 0.63 0.052 61. LP ( 3) F 14 /534. BD*( 2) C 5 - C 6 0.57 0.43 0.015 61. LP ( 3) F 14 /545. BD*( 1) C 17 - H 30 0.63 0.81 0.020 62. LP ( 1) O 15 / 67. RY*( 2) C 1 1.46 1.68 0.045 62. LP ( 1) O 15 / 69. RY*( 4) C 1 0.70 1.65 0.031 62. LP ( 1) O 15 /311. RY*( 1) C 16 2.80 1.81 0.064 62. LP ( 1) O 15 /314. RY*( 4) C 16 0.52 2.12 0.030 62. LP ( 1) O 15 /522. BD*( 1) C 1 - C 2 1.84 1.00 0.038 62. LP ( 1) O 15 /523. BD*( 1) C 1 - C 6 0.90 1.01 0.027 62. LP ( 1) O 15 /524. BD*( 1) C 1 - F 14 1.80 0.66 0.032 62. LP ( 1) O 15 /541. BD*( 1) C 16 - C 17 7.42 1.08 0.080 62. LP ( 1) O 15 /542. BD*( 2) C 16 - C 17 0.71 0.55 0.019 62. LP ( 1) O 15 /543. BD*( 1) C 16 - C 21 0.89 1.07 0.028 63. LP ( 2) O 15 / 70. RY*( 5) C 1 0.51 2.01 0.030 63. LP ( 2) O 15 /313. RY*( 3) C 16 1.05 1.97 0.042 63. LP ( 2) O 15 /315. RY*( 5) C 16 0.86 1.69 0.036 63. LP ( 2) O 15 /522. BD*( 1) C 1 - C 2 3.96 0.78 0.051 63. LP ( 2) O 15 /524. BD*( 1) C 1 - F 14 12.82 0.45 0.069 63. LP ( 2) O 15 /541. BD*( 1) C 16 - C 17 0.82 0.86 0.025 63. LP ( 2) O 15 /542. BD*( 2) C 16 - C 17 26.38 0.33 0.088 63. LP ( 2) O 15 /543. BD*( 1) C 16 - C 21 1.07 0.85 0.028 64. LP ( 1) O 24 /377. RY*( 1) C 19 2.50 1.90 0.062 64. LP ( 1) O 24 /379. RY*( 3) C 19 0.66 2.29 0.035 64. LP ( 1) O 24 /475. RY*( 1) C 25 2.16 1.70 0.055 64. LP ( 1) O 24 /546. BD*( 1) C 18 - C 19 6.50 1.13 0.077 64. LP ( 1) O 24 /549. BD*( 1) C 19 - C 20 0.67 1.13 0.025 64. LP ( 1) O 24 /556. BD*( 1) C 25 - H 26 0.82 0.91 0.024 64. LP ( 1) O 24 /557. BD*( 1) C 25 - H 27 3.09 0.92 0.048 64. LP ( 1) O 24 /558. BD*( 1) C 25 - H 28 0.83 0.91 0.025 65. LP ( 2) O 24 /380. RY*( 4) C 19 0.93 2.22 0.042 65. LP ( 2) O 24 /476. RY*( 2) C 25 1.86 1.84 0.054 65. LP ( 2) O 24 /547. BD*( 2) C 18 - C 19 25.19 0.35 0.090 65. LP ( 2) O 24 /556. BD*( 1) C 25 - H 26 6.30 0.67 0.060 65. LP ( 2) O 24 /558. BD*( 1) C 25 - H 28 6.21 0.67 0.059 524. BD*( 1) C 1 - F 14 / 67. RY*( 2) C 1 0.83 1.02 0.074 524. BD*( 1) C 1 - F 14 / 68. RY*( 3) C 1 1.19 1.41 0.105 524. BD*( 1) C 1 - F 14 /267. RY*( 1) F 14 2.48 0.30 0.070 525. BD*( 1) C 1 - O 15 / 67. RY*( 2) C 1 0.60 0.89 0.084 525. BD*( 1) C 1 - O 15 / 68. RY*( 3) C 1 0.62 1.28 0.104 525. BD*( 1) C 1 - O 15 /291. RY*( 3) O 15 0.63 0.62 0.074 525. BD*( 1) C 1 - O 15 /528. BD*( 1) C 2 - H 13 0.58 0.19 0.038 525. BD*( 1) C 1 - O 15 /536. BD*( 1) C 6 - H 7 0.52 0.19 0.035 525. BD*( 1) C 1 - O 15 /540. BD*( 1) O 15 - C 16 3.93 0.11 0.068 527. BD*( 2) C 2 - C 3 / 89. RY*( 2) C 2 0.92 0.69 0.065 527. BD*( 2) C 2 - C 3 /524. BD*( 1) C 1 - F 14 16.09 0.07 0.062 527. BD*( 2) C 2 - C 3 /525. BD*( 1) C 1 - O 15 2.44 0.20 0.047 534. BD*( 2) C 5 - C 6 /156. RY*( 3) C 5 0.93 1.03 0.076 534. BD*( 2) C 5 - C 6 /170. RY*( 17) C 5 0.62 0.91 0.058 534. BD*( 2) C 5 - C 6 /177. RY*( 2) C 6 1.75 0.53 0.074 534. BD*( 2) C 5 - C 6 /524. BD*( 1) C 1 - F 14 17.04 0.07 0.062 534. BD*( 2) C 5 - C 6 /525. BD*( 1) C 1 - O 15 2.20 0.20 0.043 538. BD*( 2) C 9 - O 10 /210. RY*( 3) C 9 1.35 1.57 0.102 538. BD*( 2) C 9 - O 10 /211. RY*( 4) C 9 0.85 1.37 0.076 538. BD*( 2) C 9 - O 10 /231. RY*( 2) O 10 1.23 0.74 0.067 542. BD*( 2) C 16 - C 17 /335. RY*( 3) C 17 1.43 0.52 0.057 542. BD*( 2) C 16 - C 17 /525. BD*( 1) C 1 - O 15 0.61 0.24 0.022 547. BD*( 2) C 18 - C 19 /357. RY*( 3) C 18 2.36 0.40 0.061 547. BD*( 2) C 18 - C 19 /380. RY*( 4) C 19 0.67 1.87 0.070 547. BD*( 2) C 18 - C 19 /401. RY*( 3) C 20 0.70 0.65 0.042 547. BD*( 2) C 18 - C 19 /542. BD*( 2) C 16 - C 17 183.41 0.02 0.079 552. BD*( 2) C 20 - C 21 /401. RY*( 3) C 20 0.57 0.64 0.041 552. BD*( 2) C 20 - C 21 /403. RY*( 5) C 20 0.61 2.02 0.076 552. BD*( 2) C 20 - C 21 /423. RY*( 3) C 21 0.87 0.67 0.052 552. BD*( 2) C 20 - C 21 /425. RY*( 5) C 21 0.52 2.23 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H12FO3) 1. BD ( 1) C 1 - C 2 1.97498 -0.53174 526(g),111(v),530(v),536(v) 523(g),176(v),290(v),110(v) 528(g),106(g) 2. BD ( 1) C 1 - C 6 1.97214 -0.52878 533(g),540(v),535(v),528(v) 522(g),155(v),88(v),154(v) 291(v),289(v),536(g),160(v) 3. BD ( 1) C 1 - F 14 1.98704 -0.66714 534(v),525(g),527(v),524(g) 66(g),526(v) 4. BD ( 1) C 1 - O 15 1.98175 -0.69030 543(v),524(g),312(v),311(v) 533(v),526(v),534(v),527(v) 5. BD ( 1) C 2 - C 3 1.97638 -0.57772 529(g),532(v),522(g),132(v) 525(v),528(g),69(v),530(g) 524(v),67(v),135(v) 6. BD ( 2) C 2 - C 3 1.86629 -0.12070 56(v),524(v),525(v),133(v) 527(g) 7. BD ( 1) C 2 - H 13 1.97565 -0.37705 529(v),523(v),110(v),526(g) 66(v),113(v),530(v),72(v) 67(v) 8. BD ( 1) C 3 - C 4 1.96905 -0.52219 531(g),526(g),528(v),532(g) 535(v),88(v),539(v),208(v) 90(v),154(v),89(v),530(g) 9. BD ( 1) C 3 - H 12 1.97710 -0.36820 522(v),531(v),132(v),88(v) 526(g),528(v),90(v),95(v) 10. BD ( 1) C 4 - C 5 1.97071 -0.52598 533(g),529(g),536(v),530(v) 537(v),532(g),178(v),176(v) 110(v),535(g),211(v) 11. BD ( 1) C 4 - C 9 1.98102 -0.53753 531(g),529(g),526(v),533(v) 154(v),537(g),110(v),230(v) 12. BD ( 1) C 5 - C 6 1.97743 -0.57879 531(g),532(v),523(g),134(v) 536(g),525(v),67(v),535(g) 524(v),68(v) 13. BD ( 2) C 5 - C 6 1.86887 -0.12099 56(v),524(v),525(v),133(v) 534(g) 14. BD ( 1) C 5 - H 8 1.97606 -0.37689 523(v),529(v),176(v),132(v) 533(g),137(v),536(v) 15. BD ( 1) C 6 - H 7 1.97627 -0.37154 531(v),522(v),154(v),533(g) 66(v),69(v),158(v),525(v) 535(v) 16. BD ( 1) C 9 - O 10 1.99527 -0.88053 532(g),531(v),134(v),208(g) 17. BD ( 2) C 9 - O 10 1.98753 -0.21300 56(v) 18. BD ( 1) C 9 - H 11 1.98381 -0.37062 529(v),230(v),132(v),232(v) 19. BD ( 1) O 15 - C 16 1.98977 -0.77945 67(v),551(v),544(v),541(g) 523(v),421(v),543(g) 20. BD ( 1) C 16 - C 17 1.97653 -0.59825 543(g),544(g),548(v),554(v) 355(v),421(v),356(v),545(g) 289(v),422(v),540(g) 21. BD ( 2) C 16 - C 17 1.64395 -0.14952 547(v),552(v),357(v),423(v) 290(v) 22. BD ( 1) C 16 - C 21 1.97273 -0.58989 541(g),525(v),551(g),553(v) 545(v),400(v),289(v),554(g) 334(v),399(v),333(v),540(g) 23. BD ( 1) C 17 - C 18 1.97031 -0.59527 550(v),540(v),546(g),541(g) 378(v),312(v),548(g),545(g) 24. BD ( 1) C 17 - H 30 1.97548 -0.40693 546(v),543(v),311(v),355(v) 544(g),541(g),316(v),360(v) 540(v),548(v) 25. BD ( 1) C 18 - C 19 1.97735 -0.61690 549(g),544(g),553(v),545(v) 333(v),399(v),548(g),334(v) 453(v) 26. BD ( 2) C 18 - C 19 1.70217 -0.16799 542(v),552(v),401(v),335(v) 454(v) 27. BD ( 1) C 18 - H 29 1.97561 -0.42941 549(v),541(v),377(v),333(v) 544(g),550(v),382(v),546(g) 28. BD ( 1) C 19 - C 20 1.97156 -0.60551 546(g),555(v),551(g),548(v) 554(v),422(v),453(v),421(v) 553(g),355(v),356(v) 29. BD ( 1) C 19 - O 24 1.99071 -0.79170 477(v),551(v),544(v),399(v) 546(g),549(g),557(v) 30. BD ( 1) C 20 - C 21 1.97385 -0.60594 550(v),540(v),549(g),543(g) 311(v),377(v),553(g),554(g) 312(v),378(v) 31. BD ( 2) C 20 - C 21 1.73422 -0.15864 547(v),542(v) 32. BD ( 1) C 20 - H 23 1.97668 -0.42383 546(v),543(v),421(v),550(v) 378(v),551(g),377(v),426(v) 549(g) 33. BD ( 1) C 21 - H 22 1.97718 -0.41462 541(v),549(v),399(v),540(v) 311(v),312(v),551(g),319(v) 404(v),543(g) 34. BD ( 1) O 24 - C 25 1.99351 -0.74940 549(v),378(v),377(v) 35. BD ( 1) C 25 - H 26 1.99488 -0.45724 454(v) 36. BD ( 1) C 25 - H 27 1.99141 -0.45674 550(v),455(v),453(v) 37. BD ( 1) C 25 - H 28 1.99484 -0.45701 454(v) 38. CR ( 1) C 1 1.99866 -10.04671 524(g),523(g),540(v),525(g) 522(g),178(v),91(v),533(v) 526(v),179(v) 39. CR ( 1) C 2 1.99898 -9.88086 111(v),67(v),68(v),529(v) 526(g) 40. CR ( 1) C 3 1.99907 -9.88556 90(v),134(v),522(v),532(v) 531(v) 41. CR ( 1) C 4 1.99896 -9.86972 111(v),155(v),533(v),526(v) 537(v),213(v) 42. CR ( 1) C 5 1.99908 -9.88956 178(v),132(v),523(v),532(v) 529(v),134(v),536(v) 43. CR ( 1) C 6 1.99899 -9.87628 155(v),69(v),531(v),67(v) 533(g) 44. CR ( 1) C 9 1.99924 -9.96495 132(v),529(v),531(v) 45. CR ( 1) O 10 1.99978 -18.70061 208(v),532(v) 46. CR ( 1) F 14 1.99996 -24.24426 66(v) 47. CR ( 1) O 15 1.99967 -18.81941 311(v),67(v),69(v),541(v) 48. CR ( 1) C 16 1.99876 -9.99150 422(v),525(v),540(g),543(g) 334(v),541(g),551(v),544(v) 333(v) 49. CR ( 1) C 17 1.99905 -9.92253 311(v),356(v),312(v),540(v) 546(v),543(v),517(v) 50. CR ( 1) C 18 1.99905 -9.93477 377(v),334(v),549(v),550(v) 541(v),378(v) 51. CR ( 1) C 19 1.99872 -10.00224 400(v),550(g),555(v),356(v) 549(g),546(g),544(v),551(v) 52. CR ( 1) C 20 1.99905 -9.93165 378(v),422(v),546(v),543(v) 550(v) 53. CR ( 1) C 21 1.99907 -9.92803 312(v),400(v),541(v),549(v) 399(v) 54. CR ( 1) O 24 1.99972 -18.87110 377(v),475(v),477(v),546(v) 55. CR ( 1) C 25 1.99926 -10.02695 555(g),550(v),503(v) 56. LP ( 1) C 4 1.19621 0.04054 538(v),534(v),527(v),212(v) 159(v),112(v),133(g) 57. LP ( 1) O 10 1.98432 -0.53814 208(v),532(v),228(v),539(v) 58. LP ( 2) O 10 1.88478 -0.10768 539(v),532(v),209(v) 59. LP ( 1) F 14 1.98985 -0.92165 66(v),69(v) 60. LP ( 2) F 14 1.97205 -0.23480 522(v),525(v),527(r),523(v) 61. LP ( 3) F 14 1.96911 -0.24725 525(v),523(v),534(r),545(r) 70(v) 62. LP ( 1) O 15 1.95126 -0.40986 541(v),311(v),524(v),522(v) 67(v),523(v),543(v),542(v) 69(v),314(v) 63. LP ( 2) O 15 1.83792 -0.19424 542(v),524(v),522(v),313(v) 543(v),315(v),541(v),70(v) 64. LP ( 1) O 24 1.96460 -0.46693 546(v),557(v),377(v),475(v) 558(v),556(v),549(v),379(v) 65. LP ( 2) O 24 1.86574 -0.23112 547(v),556(v),558(v),476(v) 380(v) 66. RY*( 1) C 1 0.00881 1.18988 67. RY*( 2) C 1 0.00802 1.27021 68. RY*( 3) C 1 0.00589 1.66026 69. RY*( 4) C 1 0.00451 1.23914 70. RY*( 5) C 1 0.00198 1.81788 71. RY*( 6) C 1 0.00159 1.69656 72. RY*( 7) C 1 0.00116 1.83174 73. RY*( 8) C 1 0.00061 2.90152 74. RY*( 9) C 1 0.00044 2.99264 75. RY*( 10) C 1 0.00031 2.50308 76. RY*( 11) C 1 0.00020 2.70592 77. RY*( 12) C 1 0.00016 2.20905 78. RY*( 13) C 1 0.00012 1.98798 79. RY*( 14) C 1 0.00008 1.37227 80. RY*( 15) C 1 0.00006 3.61790 81. RY*( 16) C 1 0.00004 2.94416 82. RY*( 17) C 1 0.00001 2.59327 83. RY*( 18) C 1 0.00001 3.95573 84. RY*( 19) C 1 0.00001 2.39223 85. RY*( 20) C 1 0.00002 2.95808 86. RY*( 21) C 1 0.00000 20.14760 87. RY*( 22) C 1 0.00001 2.91166 88. RY*( 1) C 2 0.00498 1.32786 89. RY*( 2) C 2 0.00285 0.87131 90. RY*( 3) C 2 0.00172 1.49647 91. RY*( 4) C 2 0.00102 1.32135 92. RY*( 5) C 2 0.00045 1.47409 93. RY*( 6) C 2 0.00028 1.74352 94. RY*( 7) C 2 0.00022 1.47845 95. RY*( 8) C 2 0.00018 2.29579 96. RY*( 9) C 2 0.00016 2.37649 97. RY*( 10) C 2 0.00013 3.13525 98. RY*( 11) C 2 0.00012 2.27734 99. RY*( 12) C 2 0.00010 2.91962 100. RY*( 13) C 2 0.00007 1.37173 101. RY*( 14) C 2 0.00005 2.97416 102. RY*( 15) C 2 0.00004 3.42344 103. RY*( 16) C 2 0.00003 1.58638 104. RY*( 17) C 2 0.00001 2.69886 105. RY*( 18) C 2 0.00001 3.16780 106. RY*( 19) C 2 0.00000 18.73938 107. RY*( 20) C 2 0.00000 3.48679 108. RY*( 21) C 2 0.00001 3.10054 109. RY*( 22) C 2 0.00000 3.44075 110. RY*( 1) C 3 0.00628 1.50586 111. RY*( 2) C 3 0.00375 1.19492 112. RY*( 3) C 3 0.00110 1.59969 113. RY*( 4) C 3 0.00096 1.71902 114. RY*( 5) C 3 0.00056 2.52475 115. RY*( 6) C 3 0.00050 1.49725 116. RY*( 7) C 3 0.00036 2.07587 117. RY*( 8) C 3 0.00021 1.53200 118. RY*( 9) C 3 0.00014 2.45100 119. RY*( 10) C 3 0.00009 2.40683 120. RY*( 11) C 3 0.00007 2.27653 121. RY*( 12) C 3 0.00006 2.16165 122. RY*( 13) C 3 0.00003 2.83225 123. RY*( 14) C 3 0.00002 3.52884 124. RY*( 15) C 3 0.00001 2.14043 125. RY*( 16) C 3 0.00001 1.32345 126. RY*( 17) C 3 0.00001 1.61333 127. RY*( 18) C 3 0.00000 3.35453 128. RY*( 19) C 3 0.00001 3.00977 129. RY*( 20) C 3 0.00001 19.28285 130. RY*( 21) C 3 0.00001 2.67594 131. RY*( 22) C 3 0.00000 3.51819 132. RY*( 1) C 4 0.00706 1.63034 133. RY*( 2) C 4 0.00348 0.65206 134. RY*( 3) C 4 0.00346 1.61951 135. RY*( 4) C 4 0.00123 1.28738 136. RY*( 5) C 4 0.00064 2.79492 137. RY*( 6) C 4 0.00054 2.90869 138. RY*( 7) C 4 0.00031 3.37838 139. RY*( 8) C 4 0.00026 2.43129 140. RY*( 9) C 4 0.00015 2.10598 141. RY*( 10) C 4 0.00012 4.09739 142. RY*( 11) C 4 0.00010 1.56815 143. RY*( 12) C 4 0.00008 2.74072 144. RY*( 13) C 4 0.00003 3.85556 145. RY*( 14) C 4 0.00003 2.38385 146. RY*( 15) C 4 0.00003 4.01707 147. RY*( 16) C 4 0.00001 1.68294 148. RY*( 17) C 4 0.00000 1.83511 149. RY*( 18) C 4 0.00000 2.90929 150. RY*( 19) C 4 0.00000 17.30359 151. RY*( 20) C 4 0.00001 1.04860 152. RY*( 21) C 4 0.00001 1.35546 153. RY*( 22) C 4 0.00000 3.67858 154. RY*( 1) C 5 0.00679 1.44910 155. RY*( 2) C 5 0.00272 1.11913 156. RY*( 3) C 5 0.00146 1.21215 157. RY*( 4) C 5 0.00075 2.07834 158. RY*( 5) C 5 0.00062 2.09084 159. RY*( 6) C 5 0.00053 1.67210 160. RY*( 7) C 5 0.00025 2.29343 161. RY*( 8) C 5 0.00019 1.33738 162. RY*( 9) C 5 0.00014 2.95618 163. RY*( 10) C 5 0.00011 1.25473 164. RY*( 11) C 5 0.00008 1.57374 165. RY*( 12) C 5 0.00006 2.49639 166. RY*( 13) C 5 0.00003 2.33660 167. RY*( 14) C 5 0.00002 4.35637 168. RY*( 15) C 5 0.00000 17.68512 169. RY*( 16) C 5 0.00000 3.10368 170. RY*( 17) C 5 0.00001 1.09228 171. RY*( 18) C 5 0.00001 2.72981 172. RY*( 19) C 5 0.00001 2.78651 173. RY*( 20) C 5 0.00000 2.99607 174. RY*( 21) C 5 0.00001 3.70809 175. RY*( 22) C 5 0.00000 3.57362 176. RY*( 1) C 6 0.00579 1.34642 177. RY*( 2) C 6 0.00412 0.70692 178. RY*( 3) C 6 0.00288 1.26580 179. RY*( 4) C 6 0.00085 1.44192 180. RY*( 5) C 6 0.00046 2.08241 181. RY*( 6) C 6 0.00040 1.53198 182. RY*( 7) C 6 0.00031 1.95488 183. RY*( 8) C 6 0.00020 1.86711 184. RY*( 9) C 6 0.00017 1.75866 185. RY*( 10) C 6 0.00013 2.55075 186. RY*( 11) C 6 0.00008 2.63297 187. RY*( 12) C 6 0.00005 3.03068 188. RY*( 13) C 6 0.00005 3.12530 189. RY*( 14) C 6 0.00003 2.34613 190. RY*( 15) C 6 0.00001 2.81952 191. RY*( 16) C 6 0.00002 2.57397 192. RY*( 17) C 6 0.00001 1.57000 193. RY*( 18) C 6 0.00000 3.51186 194. RY*( 19) C 6 0.00001 2.81910 195. RY*( 20) C 6 0.00000 18.32179 196. RY*( 21) C 6 0.00001 3.07491 197. RY*( 22) C 6 0.00000 3.60830 198. RY*( 1) H 7 0.00106 1.57891 199. RY*( 2) H 7 0.00031 2.09748 200. RY*( 3) H 7 0.00020 2.09953 201. RY*( 4) H 7 0.00005 2.76608 202. RY*( 5) H 7 0.00003 2.74460 203. RY*( 1) H 8 0.00161 1.48551 204. RY*( 2) H 8 0.00022 2.05614 205. RY*( 3) H 8 0.00018 2.00455 206. RY*( 4) H 8 0.00006 2.81306 207. RY*( 5) H 8 0.00004 2.76657 208. RY*( 1) C 9 0.01209 1.32896 209. RY*( 2) C 9 0.00380 1.99377 210. RY*( 3) C 9 0.00269 1.72011 211. RY*( 4) C 9 0.00264 1.52120 212. RY*( 5) C 9 0.00041 1.03417 213. RY*( 6) C 9 0.00034 1.72267 214. RY*( 7) C 9 0.00017 5.38794 215. RY*( 8) C 9 0.00008 2.84929 216. RY*( 9) C 9 0.00002 10.72475 217. RY*( 10) C 9 0.00001 3.46905 218. RY*( 11) C 9 0.00001 2.24779 219. RY*( 12) C 9 0.00001 0.68065 220. RY*( 13) C 9 0.00001 1.21255 221. RY*( 14) C 9 0.00001 2.88689 222. RY*( 15) C 9 0.00001 3.70820 223. RY*( 16) C 9 0.00000 4.35649 224. RY*( 17) C 9 0.00000 3.63121 225. RY*( 18) C 9 0.00001 3.05120 226. RY*( 19) C 9 0.00000 4.71947 227. RY*( 20) C 9 0.00000 2.81805 228. RY*( 21) C 9 0.00001 2.70948 229. RY*( 22) C 9 0.00000 3.56635 230. RY*( 1) O 10 0.00433 0.93303 231. RY*( 2) O 10 0.00230 0.89329 232. RY*( 3) O 10 0.00095 0.94548 233. RY*( 4) O 10 0.00012 1.65863 234. RY*( 5) O 10 0.00008 2.55948 235. RY*( 6) O 10 0.00005 1.41267 236. RY*( 7) O 10 0.00004 2.23882 237. RY*( 8) O 10 0.00002 1.70645 238. RY*( 9) O 10 0.00002 1.66160 239. RY*( 10) O 10 0.00000 49.76396 240. RY*( 11) O 10 0.00000 1.24565 241. RY*( 12) O 10 0.00000 5.06965 242. RY*( 13) O 10 0.00000 5.16322 243. RY*( 14) O 10 0.00000 6.67263 244. RY*( 15) O 10 0.00000 1.80655 245. RY*( 16) O 10 0.00000 6.85899 246. RY*( 17) O 10 0.00000 1.70089 247. RY*( 18) O 10 0.00000 6.67555 248. RY*( 19) O 10 0.00000 1.22019 249. RY*( 20) O 10 0.00000 7.02654 250. RY*( 21) O 10 0.00000 4.78172 251. RY*( 22) O 10 0.00000 6.93574 252. RY*( 1) H 11 0.00388 0.62778 253. RY*( 2) H 11 0.00014 2.32370 254. RY*( 3) H 11 0.00013 1.84657 255. RY*( 4) H 11 0.00010 2.36510 256. RY*( 5) H 11 0.00004 2.84578 257. RY*( 1) H 12 0.00346 0.59445 258. RY*( 2) H 12 0.00023 2.49349 259. RY*( 3) H 12 0.00020 2.07840 260. RY*( 4) H 12 0.00005 3.03024 261. RY*( 5) H 12 0.00005 2.75102 262. RY*( 1) H 13 0.00101 1.47045 263. RY*( 2) H 13 0.00030 2.09918 264. RY*( 3) H 13 0.00019 2.07300 265. RY*( 4) H 13 0.00006 2.97123 266. RY*( 5) H 13 0.00003 2.73036 267. RY*( 1) F 14 0.00208 0.55096 268. RY*( 2) F 14 0.00158 0.81860 269. RY*( 3) F 14 0.00076 0.76018 270. RY*( 4) F 14 0.00050 1.63406 271. RY*( 5) F 14 0.00007 2.72806 272. RY*( 6) F 14 0.00005 2.64101 273. RY*( 7) F 14 0.00005 1.94126 274. RY*( 8) F 14 0.00004 2.80983 275. RY*( 9) F 14 0.00003 2.70229 276. RY*( 10) F 14 0.00002 2.54421 277. RY*( 11) F 14 0.00001 2.10193 278. RY*( 12) F 14 0.00000 6.10797 279. RY*( 13) F 14 0.00001 2.63786 280. RY*( 14) F 14 0.00000 9.20104 281. RY*( 15) F 14 0.00000 6.31625 282. RY*( 16) F 14 0.00000 9.01056 283. RY*( 17) F 14 0.00000 66.82185 284. RY*( 18) F 14 0.00000 9.31032 285. RY*( 19) F 14 0.00001 2.41643 286. RY*( 20) F 14 0.00000 9.19274 287. RY*( 21) F 14 0.00000 6.44031 288. RY*( 22) F 14 0.00000 9.29311 289. RY*( 1) O 15 0.00618 0.77396 290. RY*( 2) O 15 0.00506 0.81795 291. RY*( 3) O 15 0.00210 0.99902 292. RY*( 4) O 15 0.00126 1.40686 293. RY*( 5) O 15 0.00066 1.91561 294. RY*( 6) O 15 0.00040 2.44823 295. RY*( 7) O 15 0.00040 1.65082 296. RY*( 8) O 15 0.00023 2.15839 297. RY*( 9) O 15 0.00019 2.44546 298. RY*( 10) O 15 0.00010 2.65599 299. RY*( 11) O 15 0.00008 1.96979 300. RY*( 12) O 15 0.00005 3.10621 301. RY*( 13) O 15 0.00004 4.75639 302. RY*( 14) O 15 0.00001 6.70233 303. RY*( 15) O 15 0.00001 5.05398 304. RY*( 16) O 15 0.00002 2.12464 305. RY*( 17) O 15 0.00000 49.29651 306. RY*( 18) O 15 0.00000 6.62112 307. RY*( 19) O 15 0.00001 5.97150 308. RY*( 20) O 15 0.00000 6.50383 309. RY*( 21) O 15 0.00001 4.93008 310. RY*( 22) O 15 0.00000 6.39620 311. RY*( 1) C 16 0.00758 1.39715 312. RY*( 2) C 16 0.00418 1.64111 313. RY*( 3) C 16 0.00189 1.77382 314. RY*( 4) C 16 0.00152 1.71326 315. RY*( 5) C 16 0.00112 1.49435 316. RY*( 6) C 16 0.00077 2.80220 317. RY*( 7) C 16 0.00060 2.65450 318. RY*( 8) C 16 0.00045 2.95944 319. RY*( 9) C 16 0.00037 2.70809 320. RY*( 10) C 16 0.00027 2.44089 321. RY*( 11) C 16 0.00012 1.94479 322. RY*( 12) C 16 0.00011 2.38729 323. RY*( 13) C 16 0.00008 2.78675 324. RY*( 14) C 16 0.00005 2.82657 325. RY*( 15) C 16 0.00004 1.83027 326. RY*( 16) C 16 0.00002 3.97247 327. RY*( 17) C 16 0.00002 1.48711 328. RY*( 18) C 16 0.00000 17.87115 329. RY*( 19) C 16 0.00001 1.68107 330. RY*( 20) C 16 0.00001 2.82633 331. RY*( 21) C 16 0.00001 3.14210 332. RY*( 22) C 16 0.00001 2.97856 333. RY*( 1) C 17 0.00532 1.40737 334. RY*( 2) C 17 0.00246 1.46286 335. RY*( 3) C 17 0.00124 0.65887 336. RY*( 4) C 17 0.00079 2.03326 337. RY*( 5) C 17 0.00061 2.22896 338. RY*( 6) C 17 0.00051 1.67958 339. RY*( 7) C 17 0.00034 1.87221 340. RY*( 8) C 17 0.00027 1.32305 341. RY*( 9) C 17 0.00020 1.33754 342. RY*( 10) C 17 0.00012 1.74376 343. RY*( 11) C 17 0.00011 3.19816 344. RY*( 12) C 17 0.00007 2.23972 345. RY*( 13) C 17 0.00008 3.57867 346. RY*( 14) C 17 0.00005 1.78187 347. RY*( 15) C 17 0.00005 2.46749 348. RY*( 16) C 17 0.00002 3.48233 349. RY*( 17) C 17 0.00002 2.30589 350. RY*( 18) C 17 0.00002 3.82659 351. RY*( 19) C 17 0.00000 17.56641 352. RY*( 20) C 17 0.00000 3.56606 353. RY*( 21) C 17 0.00001 3.34620 354. RY*( 22) C 17 0.00000 3.57349 355. RY*( 1) C 18 0.00457 1.43978 356. RY*( 2) C 18 0.00160 1.74456 357. RY*( 3) C 18 0.00132 0.52133 358. RY*( 4) C 18 0.00079 2.09886 359. RY*( 5) C 18 0.00056 2.19994 360. RY*( 6) C 18 0.00034 1.73133 361. RY*( 7) C 18 0.00026 1.67948 362. RY*( 8) C 18 0.00021 1.60287 363. RY*( 9) C 18 0.00019 0.88121 364. RY*( 10) C 18 0.00008 2.57145 365. RY*( 11) C 18 0.00008 2.71504 366. RY*( 12) C 18 0.00007 1.95758 367. RY*( 13) C 18 0.00005 4.34195 368. RY*( 14) C 18 0.00002 3.16072 369. RY*( 15) C 18 0.00003 2.45819 370. RY*( 16) C 18 0.00002 3.30799 371. RY*( 17) C 18 0.00002 2.47992 372. RY*( 18) C 18 0.00000 3.49004 373. RY*( 19) C 18 0.00000 16.35962 374. RY*( 20) C 18 0.00000 3.09747 375. RY*( 21) C 18 0.00000 3.30542 376. RY*( 22) C 18 0.00001 2.75841 377. RY*( 1) C 19 0.00645 1.43444 378. RY*( 2) C 19 0.00428 1.58907 379. RY*( 3) C 19 0.00157 1.81989 380. RY*( 4) C 19 0.00126 1.99125 381. RY*( 5) C 19 0.00073 2.51084 382. RY*( 6) C 19 0.00059 2.61589 383. RY*( 7) C 19 0.00057 1.98925 384. RY*( 8) C 19 0.00050 2.91442 385. RY*( 9) C 19 0.00034 1.90581 386. RY*( 10) C 19 0.00010 2.05454 387. RY*( 11) C 19 0.00010 3.22481 388. RY*( 12) C 19 0.00009 2.93009 389. RY*( 13) C 19 0.00007 4.82192 390. RY*( 14) C 19 0.00003 4.09476 391. RY*( 15) C 19 0.00003 1.10815 392. RY*( 16) C 19 0.00002 2.42272 393. RY*( 17) C 19 0.00000 1.62607 394. RY*( 18) C 19 0.00000 2.43455 395. RY*( 19) C 19 0.00000 2.60416 396. RY*( 20) C 19 0.00001 3.53178 397. RY*( 21) C 19 0.00000 13.47007 398. RY*( 22) C 19 0.00000 2.88982 399. RY*( 1) C 20 0.00576 1.44306 400. RY*( 2) C 20 0.00259 1.25133 401. RY*( 3) C 20 0.00111 0.76875 402. RY*( 4) C 20 0.00083 2.10141 403. RY*( 5) C 20 0.00046 2.15208 404. RY*( 6) C 20 0.00032 2.74604 405. RY*( 7) C 20 0.00019 2.44513 406. RY*( 8) C 20 0.00013 1.75952 407. RY*( 9) C 20 0.00012 2.01119 408. RY*( 10) C 20 0.00010 1.85690 409. RY*( 11) C 20 0.00005 3.06859 410. RY*( 12) C 20 0.00003 2.88988 411. RY*( 13) C 20 0.00003 1.72380 412. RY*( 14) C 20 0.00003 1.42821 413. RY*( 15) C 20 0.00002 1.72710 414. RY*( 16) C 20 0.00000 3.03106 415. RY*( 17) C 20 0.00000 18.83122 416. RY*( 18) C 20 0.00000 3.13660 417. RY*( 19) C 20 0.00000 2.71433 418. RY*( 20) C 20 0.00000 2.19013 419. RY*( 21) C 20 0.00001 3.13857 420. RY*( 22) C 20 0.00001 2.80383 421. RY*( 1) C 21 0.00556 1.45971 422. RY*( 2) C 21 0.00269 1.22239 423. RY*( 3) C 21 0.00092 0.79532 424. RY*( 4) C 21 0.00078 1.95568 425. RY*( 5) C 21 0.00050 2.36247 426. RY*( 6) C 21 0.00035 2.23665 427. RY*( 7) C 21 0.00029 1.92901 428. RY*( 8) C 21 0.00021 1.98033 429. RY*( 9) C 21 0.00012 1.94967 430. RY*( 10) C 21 0.00010 2.53257 431. RY*( 11) C 21 0.00004 3.24056 432. RY*( 12) C 21 0.00003 2.13340 433. RY*( 13) C 21 0.00004 3.02973 434. RY*( 14) C 21 0.00002 1.23933 435. RY*( 15) C 21 0.00002 2.16218 436. RY*( 16) C 21 0.00001 3.09476 437. RY*( 17) C 21 0.00001 2.53144 438. RY*( 18) C 21 0.00000 3.45719 439. RY*( 19) C 21 0.00001 2.89703 440. RY*( 20) C 21 0.00000 3.05359 441. RY*( 21) C 21 0.00000 17.34769 442. RY*( 22) C 21 0.00001 2.90875 443. RY*( 1) H 22 0.00084 1.54682 444. RY*( 2) H 22 0.00021 2.04491 445. RY*( 3) H 22 0.00017 1.95817 446. RY*( 4) H 22 0.00004 2.82166 447. RY*( 5) H 22 0.00005 2.74846 448. RY*( 1) H 23 0.00094 1.53866 449. RY*( 2) H 23 0.00022 2.04676 450. RY*( 3) H 23 0.00016 1.90966 451. RY*( 4) H 23 0.00004 2.76444 452. RY*( 5) H 23 0.00005 2.75399 453. RY*( 1) O 24 0.00462 0.79519 454. RY*( 2) O 24 0.00351 0.90789 455. RY*( 3) O 24 0.00106 1.45988 456. RY*( 4) O 24 0.00068 0.94848 457. RY*( 5) O 24 0.00030 1.90023 458. RY*( 6) O 24 0.00024 2.09034 459. RY*( 7) O 24 0.00016 1.71712 460. RY*( 8) O 24 0.00013 3.08101 461. RY*( 9) O 24 0.00005 3.45198 462. RY*( 10) O 24 0.00004 2.24009 463. RY*( 11) O 24 0.00003 2.82743 464. RY*( 12) O 24 0.00000 4.98908 465. RY*( 13) O 24 0.00000 4.97209 466. RY*( 14) O 24 0.00000 6.27387 467. RY*( 15) O 24 0.00000 49.28406 468. RY*( 16) O 24 0.00000 6.41545 469. RY*( 17) O 24 0.00001 1.93015 470. RY*( 18) O 24 0.00000 6.63393 471. RY*( 19) O 24 0.00001 2.12339 472. RY*( 20) O 24 0.00000 4.54541 473. RY*( 21) O 24 0.00001 3.24467 474. RY*( 22) O 24 0.00000 6.21551 475. RY*( 1) C 25 0.00267 1.23760 476. RY*( 2) C 25 0.00224 1.60736 477. RY*( 3) C 25 0.00166 0.92959 478. RY*( 4) C 25 0.00042 1.79378 479. RY*( 5) C 25 0.00037 0.71846 480. RY*( 6) C 25 0.00016 1.46813 481. RY*( 7) C 25 0.00005 2.87430 482. RY*( 8) C 25 0.00001 0.77481 483. RY*( 9) C 25 0.00000 2.37841 484. RY*( 10) C 25 0.00000 22.74785 485. RY*( 11) C 25 0.00000 1.53128 486. RY*( 12) C 25 0.00000 1.96962 487. RY*( 13) C 25 0.00000 2.08998 488. RY*( 14) C 25 0.00001 2.78261 489. RY*( 15) C 25 0.00000 1.69303 490. RY*( 16) C 25 0.00001 3.04246 491. RY*( 17) C 25 0.00000 1.81554 492. RY*( 18) C 25 0.00000 2.55174 493. RY*( 19) C 25 0.00001 2.51962 494. RY*( 20) C 25 0.00001 2.77524 495. RY*( 21) C 25 0.00000 2.22880 496. RY*( 22) C 25 0.00000 2.73572 497. RY*( 1) H 26 0.00211 0.63484 498. RY*( 2) H 26 0.00022 2.15952 499. RY*( 3) H 26 0.00011 2.00485 500. RY*( 4) H 26 0.00008 2.05419 501. RY*( 5) H 26 0.00004 2.91136 502. RY*( 1) H 27 0.00049 0.64249 503. RY*( 2) H 27 0.00016 2.16130 504. RY*( 3) H 27 0.00014 1.88171 505. RY*( 4) H 27 0.00006 2.13708 506. RY*( 5) H 27 0.00002 2.78149 507. RY*( 1) H 28 0.00212 0.63523 508. RY*( 2) H 28 0.00022 2.16093 509. RY*( 3) H 28 0.00011 1.99830 510. RY*( 4) H 28 0.00008 2.05980 511. RY*( 5) H 28 0.00004 2.91298 512. RY*( 1) H 29 0.00090 1.30223 513. RY*( 2) H 29 0.00025 2.04692 514. RY*( 3) H 29 0.00015 1.99897 515. RY*( 4) H 29 0.00006 2.95151 516. RY*( 5) H 29 0.00004 2.74192 517. RY*( 1) H 30 0.00138 1.56739 518. RY*( 2) H 30 0.00020 2.10018 519. RY*( 3) H 30 0.00014 2.17432 520. RY*( 4) H 30 0.00006 2.72970 521. RY*( 5) H 30 0.00005 2.78702 522. BD*( 1) C 1 - C 2 0.03747 0.58966 523. BD*( 1) C 1 - C 6 0.02937 0.59884 524. BD*( 1) C 1 - F 14 0.23814 0.25277 527(v),534(v),267(g),68(g) 67(g) 525. BD*( 1) C 1 - O 15 0.11159 0.37976 540(g),527(v),534(v),291(g) 68(g),67(g),528(v) 526. BD*( 1) C 2 - C 3 0.01297 0.76200 527. BD*( 2) C 2 - C 3 0.23357 0.18313 534(r),56(v),524(v),525(v) 89(g) 528. BD*( 1) C 2 - H 13 0.01558 0.57431 529. BD*( 1) C 3 - C 4 0.02770 0.69066 530. BD*( 1) C 3 - H 12 0.01605 0.58179 531. BD*( 1) C 4 - C 5 0.02355 0.69155 532. BD*( 1) C 4 - C 9 0.04803 0.67698 533. BD*( 1) C 5 - C 6 0.01292 0.75971 534. BD*( 2) C 5 - C 6 0.26462 0.18131 527(r),56(v),524(v),177(g) 525(v),156(g),170(g) 535. BD*( 1) C 5 - H 8 0.01671 0.56410 536. BD*( 1) C 6 - H 7 0.01486 0.56965 537. BD*( 1) C 9 - O 10 0.00554 0.72241 538. BD*( 2) C 9 - O 10 0.31931 0.15090 56(v),210(g),231(g),211(g) 539. BD*( 1) C 9 - H 11 0.07343 0.49301 540. BD*( 1) O 15 - C 16 0.03280 0.48566 541. BD*( 1) C 16 - C 17 0.03029 0.67073 542. BD*( 2) C 16 - C 17 0.36479 0.13581 552(v),547(v),335(g) 543. BD*( 1) C 16 - C 21 0.02382 0.65783 544. BD*( 1) C 17 - C 18 0.01420 0.67292 545. BD*( 1) C 17 - H 30 0.01561 0.55908 546. BD*( 1) C 18 - C 19 0.02869 0.66356 547. BD*( 2) C 18 - C 19 0.40922 0.11920 552(v),542(v),357(g),401(v) 380(g) 548. BD*( 1) C 18 - H 29 0.01470 0.52362 549. BD*( 1) C 19 - C 20 0.02290 0.65976 550. BD*( 1) C 19 - O 24 0.03271 0.42689 551. BD*( 1) C 20 - C 21 0.01197 0.68165 552. BD*( 2) C 20 - C 21 0.33953 0.12787 542(v),547(v),423(g),403(g) 401(g),425(g) 553. BD*( 1) C 20 - H 23 0.01356 0.51990 554. BD*( 1) C 21 - H 22 0.01295 0.53111 555. BD*( 1) O 24 - C 25 0.00857 0.37119 556. BD*( 1) C 25 - H 26 0.02263 0.44161 557. BD*( 1) C 25 - H 27 0.01026 0.45683 558. BD*( 1) C 25 - H 28 0.02246 0.44242 ------------------------------- Total Lewis 126.78097 ( 97.5238%) Valence non-Lewis 2.93308 ( 2.2562%) Rydberg non-Lewis 0.28595 ( 0.2200%) ------------------------------- Total unit 1 130.00000 (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)\C14H12F1O3(1-)\BESSELMAN\ 22-Dec-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Ge om=Connectivity\\C14H12O3F(-1) Meisenheimer Complex\\-1,1\C\C,1,1.4669 91646\C,2,1.360798719,1,121.6883446\C,3,1.420584849,2,122.6866192,1,-2 .18682656,0\C,4,1.419895467,3,116.4181314,2,-1.60483855,0\C,1,1.461850 335,2,114.3526858,3,5.97309602,0\H,6,1.0834805,1,116.4453637,2,175.210 7712,0\H,5,1.08808421,6,118.9143844,1,-177.9087732,0\C,4,1.425558667,5 ,120.7315458,6,179.5356266,0\O,9,1.237387957,4,128.2089643,5,-179.3376 44,0\H,9,1.117054876,4,113.3291496,5,0.66425885,0\H,3,1.085171219,4,11 7.6478109,5,177.5691615,0\H,2,1.082505884,1,117.9116739,6,-175.1653738 ,0\F,1,1.515659097,2,108.6075208,3,-114.7768641,0\O,1,1.449530209,2,11 5.6360723,3,132.5901734,0\C,15,1.362011905,1,123.1749677,2,50.66815179 ,0\C,16,1.393967219,15,126.0714292,1,29.07652199,0\C,17,1.39700246,16, 120.4773531,15,178.0713273,0\C,18,1.390182149,17,120.6121763,16,-0.667 88938,0\C,19,1.394895425,18,119.1313234,17,0.19177392,0\C,20,1.3838191 99,19,120.2338096,18,0.41508858,0\H,21,1.083125256,20,120.599595,19,17 9.3146498,0\H,20,1.083708166,19,118.9313944,18,179.8231266,0\O,19,1.38 2182465,18,124.7961748,17,-179.8056051,0\C,24,1.411896954,19,117.55998 23,18,-0.56364752,0\H,25,1.096206716,24,111.7159913,19,61.57031425,0\H ,25,1.089619466,24,106.2048296,19,-179.5232536,0\H,25,1.096066432,24,1 11.6893418,19,-60.5981963,0\H,18,1.081924777,17,118.3463199,16,179.818 5937,0\H,17,1.079438216,16,119.492999,15,-0.89566289,0\\Version=ES64L- G16RevC.01\State=1-A\HF=-866.5129493\RMSD=4.376e-09\Dipole=-4.5624744, -0.8039749,-1.2698167\Quadrupole=-20.2648288,15.7295286,4.5353001,-11. 9012959,-25.6299886,-0.0366368\PG=C01 [X(C14H12F1O3)]\\@ The archive entry for this job was punched. EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 34 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 34 minutes 49.2 seconds. File lengths (MBytes): RWF= 166 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 22 16:46:09 2024.