Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/420265/Gau-4647.inp" -scrdir="/scratch/webmo-13362/420265/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4648. 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 9-Oct-2019 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. ---------------------------------------------------------------------- #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; -------- C19H20O4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 O 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 16 B20 17 A19 18 D18 0 H 21 B21 16 A20 17 D19 0 H 20 B22 21 A21 16 D20 0 C 19 B23 20 A22 21 D21 0 C 24 B24 19 A23 20 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 O 24 B28 25 A27 26 D26 0 H 18 B29 19 A28 20 D27 0 H 17 B30 16 A29 21 D28 0 H 14 B31 13 A30 12 D29 0 H 14 B32 13 A31 12 D30 0 H 13 B33 12 A32 11 D31 0 H 13 B34 12 A33 11 D32 0 H 12 B35 13 A34 14 D33 0 H 12 B36 13 A35 14 D34 0 H 5 B37 4 A36 3 D35 0 H 4 B38 3 A37 8 D36 0 O 2 B39 1 A38 3 D37 0 H 1 B40 2 A39 3 D38 0 H 1 B41 2 A40 3 D39 0 H 1 B42 2 A41 3 D40 0 Variables: B1 1.51706 B2 1.49159 B3 1.40206 B4 1.3822 B5 1.39854 B6 1.39858 B7 1.38674 B8 1.08262 B9 1.08081 B10 1.3592 B11 1.4271 B12 1.51943 B13 1.51943 B14 1.4271 B15 1.3592 B16 1.39858 B17 1.38674 B18 1.39652 B19 1.40206 B20 1.39854 B21 1.08262 B22 1.08242 B23 1.49159 B24 1.51706 B25 1.08778 B26 1.09315 B27 1.09315 B28 1.21769 B29 1.08262 B30 1.08081 B31 1.09607 B32 1.09607 B33 1.09227 B34 1.09227 B35 1.09607 B36 1.09607 B37 1.08262 B38 1.08242 B39 1.21769 B40 1.08778 B41 1.09315 B42 1.09315 A1 118.90749 A2 123.038 A3 121.05414 A4 120.03779 A5 119.72416 A6 119.49346 A7 120.27294 A8 121.08391 A9 115.70479 A10 119.06051 A11 107.27937 A12 111.64625 A13 107.27937 A14 119.06051 A15 124.57105 A16 119.49346 A17 121.52061 A18 118.16985 A19 119.72416 A20 118.66544 A21 118.59923 A22 123.038 A23 118.90749 A24 108.67596 A25 110.99061 A26 110.99061 A27 120.23332 A28 118.20645 A29 121.08391 A30 111.01908 A31 111.01908 A32 109.43133 A33 109.43133 A34 111.01908 A35 111.01908 A36 121.29677 A37 120.34663 A38 120.23332 A39 108.67596 A40 110.99061 A41 110.99061 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 180. D14 0. D15 180. D16 0. D17 0. D18 0. D19 180. D20 180. D21 180. D22 0. D23 180. D24 -59.70021 D25 59.70021 D26 0. D27 180. D28 180. D29 -60.21152 D30 60.21152 D31 -58.69882 D32 58.69882 D33 60.21152 D34 -60.21152 D35 180. D36 180. D37 180. D38 180. D39 -59.70021 D40 59.70021 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 1.517057 3 6 0 1.305740 0.000000 2.238087 4 6 0 2.543057 0.000000 1.578684 5 6 0 3.729182 0.000000 2.288322 6 6 0 3.708348 0.000000 3.686703 7 6 0 2.483596 0.000000 4.361982 8 6 0 1.302929 0.000000 3.634609 9 1 0 0.347846 0.000000 4.144386 10 1 0 2.441855 0.000000 5.441982 11 8 0 4.924121 0.000000 4.294412 12 6 0 4.986424 0.000000 5.720151 13 6 0 6.455600 0.000000 6.107699 14 6 0 6.637324 0.000000 7.616225 15 8 0 8.040932 0.000000 7.874097 16 6 0 8.475588 0.000000 9.161920 17 6 0 7.638221 0.000000 10.282115 18 6 0 8.196233 0.000000 11.551631 19 6 0 9.579861 0.000000 11.740989 20 6 0 10.403231 0.000000 10.606164 21 6 0 9.863536 0.000000 9.333683 22 1 0 10.495600 0.000000 8.454723 23 1 0 11.480459 0.000000 10.712093 24 6 0 10.114382 0.000000 13.133515 25 6 0 11.617011 0.000000 13.342241 26 1 0 11.820240 0.000000 14.410871 27 1 0 12.075717 -0.881192 12.886092 28 1 0 12.075717 0.881192 12.886092 29 8 0 9.362328 0.000000 14.091213 30 1 0 7.559898 0.000000 12.427493 31 1 0 6.562749 0.000000 10.174866 32 1 0 6.179695 0.887950 8.067334 33 1 0 6.179695 -0.887950 8.067334 34 1 0 6.943450 -0.880127 5.682931 35 1 0 6.943450 0.880127 5.682931 36 1 0 4.476641 0.887950 6.111361 37 1 0 4.476641 -0.887950 6.111361 38 1 0 4.686746 0.000000 1.783203 39 1 0 2.586348 0.000000 0.497126 40 8 0 -1.052063 0.000000 2.130192 41 1 0 -1.030505 0.000000 -0.348325 42 1 0 0.514923 0.881192 -0.391584 43 1 0 0.514923 -0.881192 -0.391584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517057 0.000000 3 C 2.591137 1.491590 0.000000 4 C 2.993222 2.543803 1.402057 0.000000 5 C 4.375296 3.808103 2.423962 1.382201 0.000000 6 C 5.229113 4.296418 2.805532 2.408661 1.398536 7 C 5.019476 3.776486 2.428636 2.783933 2.418997 8 C 3.861089 2.486292 1.396525 2.400988 2.774742 9 H 4.158958 2.650255 2.133433 3.376652 3.857254 10 H 5.964716 4.622520 3.399368 3.864624 3.406286 11 O 6.533678 5.653377 4.161869 3.611737 2.335011 12 C 7.588448 6.521535 5.066774 4.808512 3.654874 13 C 8.887000 7.921412 6.441658 5.984979 4.692653 14 C 10.102522 9.014095 7.572988 7.294856 6.069912 15 O 11.254243 10.250295 8.782221 8.358161 7.056349 16 C 12.481040 11.414005 9.967255 9.628105 8.353126 17 C 12.808759 11.626206 10.237514 10.085158 8.898388 18 C 14.163983 12.956500 11.585378 11.463772 10.284135 19 C 15.153367 14.010799 12.600246 12.360787 11.116804 20 C 14.856579 13.814452 12.360787 11.969868 10.664400 21 C 13.579653 12.585268 11.116804 10.664400 9.341702 22 H 13.477387 12.581288 11.095047 10.512985 9.154720 23 H 15.701907 14.708828 13.241362 12.778745 11.447367 24 C 16.576789 15.402688 14.010799 13.814452 12.585268 25 C 17.690968 16.576789 15.153367 14.856579 13.579653 26 H 18.638435 17.491955 16.085129 15.834492 14.574683 27 H 17.681934 16.608865 15.170659 14.815721 13.518649 28 H 17.681934 16.608865 15.170659 14.815721 13.518649 29 O 16.917904 15.676817 14.331965 14.250118 13.078248 30 H 14.546293 13.273645 11.955688 11.952630 10.838688 31 H 12.107748 10.864038 9.519905 9.489588 8.380135 32 H 10.200930 9.048934 7.650098 7.491073 6.339593 33 H 10.200930 9.048934 7.650098 7.491073 6.339593 34 H 9.015643 8.144975 6.665234 6.081359 4.757049 35 H 9.015643 8.144975 6.665234 6.081359 4.757049 36 H 7.627418 6.475832 5.083829 5.007232 3.995344 37 H 7.627418 6.475832 5.083829 5.007232 3.995344 38 H 5.014519 4.694297 3.411469 2.153423 1.082624 39 H 2.633691 2.780189 2.161227 1.082424 2.124725 40 O 2.375827 1.217691 2.360271 3.637175 4.783859 41 H 1.087783 2.131101 3.485337 4.060013 5.441188 42 H 1.093153 2.164383 2.883931 2.961719 4.276664 43 H 1.093153 2.164383 2.883931 2.961719 4.276664 6 7 8 9 10 6 C 0.000000 7 C 1.398577 0.000000 8 C 2.405983 1.386740 0.000000 9 H 3.391526 2.146807 1.082616 0.000000 10 H 2.164488 1.080807 2.136294 2.463460 0.000000 11 O 1.359196 2.441460 3.680811 4.578734 2.734696 12 C 2.401747 2.847590 4.232921 4.898923 2.559728 13 C 3.661778 4.338703 5.715435 6.415549 4.068578 14 C 4.901025 5.276699 6.656503 7.184094 4.725387 15 O 6.025409 6.574111 7.960775 8.549522 6.104493 16 C 7.259792 7.677458 9.055286 9.551746 7.088291 17 C 7.677458 7.849722 9.182879 9.530021 7.101345 18 C 9.055286 9.182879 10.497470 10.791870 8.392894 19 C 9.967255 10.237514 11.585378 11.955688 9.519905 20 C 9.628105 10.085158 11.463772 11.952630 9.489588 21 C 8.353126 8.898388 10.284135 10.838688 8.380135 22 H 8.294625 8.996817 10.379725 11.025240 8.598802 23 H 10.476727 11.012150 12.396487 12.925551 10.462811 24 C 11.414005 11.626206 12.956500 13.273645 10.864038 25 C 12.481040 12.808759 14.163983 14.546293 12.107748 26 H 13.446582 13.716890 15.057943 15.395342 12.976712 27 H 12.466680 12.862571 14.227417 14.653904 12.206660 28 H 12.466680 12.862571 14.227417 14.653904 12.206660 29 O 11.841509 11.915322 13.202064 13.423870 11.077100 30 H 9.551746 9.530021 10.791870 10.982876 8.659776 31 H 7.088291 7.101345 8.392894 8.659776 6.275504 32 H 5.107440 5.308412 6.649839 7.084380 4.653211 33 H 5.107440 5.308412 6.649839 7.084380 4.653211 34 H 3.901978 4.733901 6.065123 6.829622 4.593150 35 H 3.901978 4.733901 6.065123 6.829622 4.593150 36 H 2.694011 2.796607 4.122524 4.658798 2.318809 37 H 2.694011 2.796607 4.122524 4.658798 2.318809 38 H 2.140228 3.391751 3.857191 4.939761 4.292576 39 H 3.381167 3.866222 3.389833 4.279415 4.946967 40 O 5.008417 4.181121 2.794505 2.452900 4.814086 41 H 6.224000 5.876725 4.616132 4.699394 6.751663 42 H 5.254225 5.220015 4.196151 4.623790 6.206453 43 H 5.254225 5.220015 4.196151 4.623790 6.206453 11 12 13 14 15 11 O 0.000000 12 C 1.427100 0.000000 13 C 2.373487 1.519432 0.000000 14 C 3.737580 2.514074 1.519432 0.000000 15 O 4.746436 3.737580 2.373487 1.427100 0.000000 16 C 6.025409 4.901025 3.661778 2.401747 1.359196 17 C 6.574111 5.276699 4.338703 2.847590 2.441460 18 C 7.960775 6.656503 5.715435 4.232921 3.680811 19 C 8.782221 7.572988 6.441658 5.066774 4.161869 20 C 8.358161 7.294856 5.984979 4.808512 3.611737 21 C 7.056349 6.069912 4.692653 3.654874 2.335011 22 H 6.953385 6.150521 4.672271 3.948338 2.522404 23 H 9.174541 8.190969 6.815398 5.748074 4.459212 24 C 10.250295 9.014095 7.921412 6.521535 5.653377 25 C 11.254243 10.102522 8.887000 7.588448 6.533678 26 H 12.243333 11.055752 9.885445 8.545749 7.550667 27 H 11.213331 10.118562 8.849227 7.623917 6.494312 28 H 11.213331 10.118562 8.849227 7.623917 6.494312 29 O 10.755231 9.445805 8.496209 7.025036 6.355991 30 H 8.549522 7.184094 6.415549 4.898923 4.578734 31 H 6.104493 4.725387 4.068578 2.559728 2.734696 32 H 4.074293 2.778780 2.169043 1.096074 2.071231 33 H 4.074293 2.778780 2.169043 1.096074 2.071231 34 H 2.603900 2.146150 1.092268 2.146150 2.603900 35 H 2.603900 2.146150 1.092268 2.146150 2.603900 36 H 2.071231 1.096074 2.169043 2.778780 4.074293 37 H 2.071231 1.096074 2.169043 2.778780 4.074293 38 H 2.522404 3.948338 4.672271 6.150521 6.953385 39 H 4.459212 5.748074 6.815398 8.190969 9.174541 40 O 6.355991 7.025036 8.496209 9.445805 10.755231 41 H 7.550667 8.545749 9.885445 11.055752 12.243333 42 H 6.494312 7.623917 8.849227 10.118562 11.213331 43 H 6.494312 7.623917 8.849227 10.118562 11.213331 16 17 18 19 20 16 C 0.000000 17 C 1.398577 0.000000 18 C 2.405983 1.386740 0.000000 19 C 2.805532 2.428636 1.396525 0.000000 20 C 2.408661 2.783933 2.400988 1.402057 0.000000 21 C 1.398536 2.418997 2.774742 2.423962 1.382201 22 H 2.140228 3.391751 3.857191 3.411469 2.153423 23 H 3.381167 3.866222 3.389833 2.161227 1.082424 24 C 4.296418 3.776486 2.486292 1.491590 2.543803 25 C 5.229113 5.019476 3.861089 2.591137 2.993222 26 H 6.224000 5.876725 4.616132 3.485337 4.060013 27 H 5.254225 5.220015 4.196151 2.883931 2.961719 28 H 5.254225 5.220015 4.196151 2.883931 2.961719 29 O 5.008417 4.181121 2.794505 2.360271 3.637175 30 H 3.391526 2.146807 1.082616 2.133433 3.376652 31 H 2.164488 1.080807 2.136294 3.399368 3.864624 32 H 2.694011 2.796607 4.122524 5.083829 5.007232 33 H 2.694011 2.796607 4.122524 5.083829 5.007232 34 H 3.901978 4.733901 6.065123 6.665234 6.081359 35 H 3.901978 4.733901 6.065123 6.665234 6.081359 36 H 5.107440 5.308412 6.649839 7.650098 7.491073 37 H 5.107440 5.308412 6.649839 7.650098 7.491073 38 H 8.294625 8.996817 10.379725 11.095047 10.512985 39 H 10.476727 11.012150 12.396487 13.241362 12.778745 40 O 11.841509 11.915322 13.202064 14.331965 14.250118 41 H 13.446582 13.716890 15.057943 16.085129 15.834492 42 H 12.466680 12.862571 14.227417 15.170659 14.815721 43 H 12.466680 12.862571 14.227417 15.170659 14.815721 21 22 23 24 25 21 C 0.000000 22 H 1.082624 0.000000 23 H 2.124725 2.462858 0.000000 24 C 3.808103 4.694297 2.780189 0.000000 25 C 4.375296 5.014519 2.633691 1.517057 0.000000 26 H 5.441188 6.101669 3.714352 2.131101 1.087783 27 H 4.276664 4.786471 2.420145 2.164383 1.093153 28 H 4.276664 4.786471 2.420145 2.164383 1.093153 29 O 4.783859 5.749290 3.988099 1.217691 2.375827 30 H 3.857254 4.939761 4.279415 2.650255 4.158958 31 H 3.406286 4.292576 4.946967 4.622520 5.964716 32 H 3.995344 4.423297 5.990101 6.475832 7.627418 33 H 3.995344 4.423297 5.990101 6.475832 7.627418 34 H 4.757049 4.590776 6.830193 8.144975 9.015643 35 H 4.757049 4.590776 6.830193 8.144975 9.015643 36 H 6.339593 6.519790 8.426663 9.048934 10.200930 37 H 6.339593 6.519790 8.426663 9.048934 10.200930 38 H 9.154720 8.846014 11.219609 12.581288 13.477387 39 H 11.447367 11.219609 13.544400 14.708828 15.701907 40 O 13.078248 13.166176 15.189244 15.676817 16.917904 41 H 14.574683 14.503267 16.699014 17.491955 18.638435 42 H 13.518649 13.365910 15.630455 16.608865 17.681934 43 H 13.518649 13.365910 15.630455 16.608865 17.681934 26 27 28 29 30 26 H 0.000000 27 H 1.779527 0.000000 28 H 1.779527 1.762384 0.000000 29 O 2.478611 3.096982 3.096982 0.000000 30 H 4.699394 4.623790 4.623790 2.452900 0.000000 31 H 6.751663 6.206453 6.206453 4.814086 2.463460 32 H 8.534908 7.817504 7.614693 6.870570 4.658798 33 H 8.534908 7.614693 7.817504 6.870570 4.658798 34 H 10.036664 8.844529 9.018200 8.793452 6.829622 35 H 10.036664 9.018200 8.844529 8.793452 6.829622 36 H 11.117498 10.333092 10.180519 9.398746 7.084380 37 H 11.117498 10.180519 10.333092 9.398746 7.084380 38 H 14.503267 13.365910 13.365910 13.166176 11.025240 39 H 16.699014 15.630455 15.630455 15.189244 12.925551 40 O 17.790763 16.994249 16.994249 15.859558 13.423870 41 H 19.569760 18.646698 18.646698 17.790763 15.395342 42 H 18.646698 17.693350 17.605358 16.994249 14.653904 43 H 18.646698 17.605358 17.693350 16.994249 14.653904 31 32 33 34 35 31 H 0.000000 32 H 2.318809 0.000000 33 H 2.318809 1.775900 0.000000 34 H 4.593150 3.065092 2.503749 0.000000 35 H 4.593150 2.503749 3.065092 1.760254 0.000000 36 H 4.653211 2.593496 3.143253 3.065092 2.503749 37 H 4.653211 3.143253 2.593496 2.503749 3.065092 38 H 8.598802 6.519790 6.519790 4.590776 4.590776 39 H 10.462811 8.426663 8.426663 6.830193 6.830193 40 O 11.077100 9.398746 9.398746 8.793452 8.793452 41 H 12.976712 11.117498 11.117498 10.036664 10.036664 42 H 12.206660 10.180519 10.333092 9.018200 8.844529 43 H 12.206660 10.333092 10.180519 8.844529 9.018200 36 37 38 39 40 36 H 0.000000 37 H 1.775900 0.000000 38 H 4.423297 4.423297 0.000000 39 H 5.990101 5.990101 2.462858 0.000000 40 O 6.870570 6.870570 5.749290 3.988099 0.000000 41 H 8.534908 8.534908 6.101669 3.714352 2.478611 42 H 7.614693 7.817504 4.786471 2.420145 3.096982 43 H 7.817504 7.614693 4.786471 2.420145 3.096982 41 42 43 41 H 0.000000 42 H 1.779527 0.000000 43 H 1.779527 1.762384 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 8.845484 0.179207 2 6 0 0.000000 7.701344 -0.816989 3 6 0 0.000000 6.300123 -0.305695 4 6 0 -0.000000 5.984934 1.060475 5 6 0 -0.000000 4.670851 1.489038 6 6 0 -0.000000 3.629896 0.555060 7 6 0 0.000000 3.924861 -0.812059 8 6 0 0.000000 5.248735 -1.224860 9 1 0 0.000000 5.491438 -2.279920 10 1 0 0.000000 3.137752 -1.552736 11 8 0 -0.000000 2.373218 1.072916 12 6 0 -0.000000 1.257037 0.183673 13 6 0 -0.000000 0.000000 1.037213 14 6 0 -0.000000 -1.257037 0.183673 15 8 0 -0.000000 -2.373218 1.072916 16 6 0 -0.000000 -3.629896 0.555060 17 6 0 -0.000000 -3.924861 -0.812059 18 6 0 -0.000000 -5.248735 -1.224860 19 6 0 -0.000000 -6.300123 -0.305695 20 6 0 -0.000000 -5.984934 1.060475 21 6 0 -0.000000 -4.670851 1.489038 22 1 0 -0.000000 -4.423007 2.542911 23 1 0 -0.000000 -6.772200 1.803344 24 6 0 -0.000000 -7.701344 -0.816989 25 6 0 -0.000000 -8.845484 0.179207 26 1 0 0.000000 -9.784880 -0.369251 27 1 0 0.881192 -8.802679 0.824692 28 1 0 -0.881192 -8.802679 0.824692 29 8 0 0.000000 -7.929779 -2.013061 30 1 0 -0.000000 -5.491438 -2.279920 31 1 0 -0.000000 -3.137752 -1.552736 32 1 0 -0.887950 -1.296748 -0.457690 33 1 0 0.887950 -1.296748 -0.457690 34 1 0 0.880127 -0.000000 1.684071 35 1 0 -0.880127 0.000000 1.684071 36 1 0 -0.887950 1.296748 -0.457690 37 1 0 0.887950 1.296748 -0.457690 38 1 0 0.000000 4.423007 2.542911 39 1 0 0.000000 6.772200 1.803344 40 8 0 0.000000 7.929779 -2.013061 41 1 0 0.000000 9.784880 -0.369251 42 1 0 -0.881192 8.802679 0.824692 43 1 0 0.881192 8.802679 0.824692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927395 0.0508100 0.0489631 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 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 **** 13 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 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+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 0.4563240000D+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 **** 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 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 **** 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 **** 31 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 **** 32 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 **** 33 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 **** 34 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 **** 35 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 **** 36 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 **** 37 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 **** 38 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 **** 39 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 **** 40 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 **** 41 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 **** 42 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 **** 43 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 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1634.5458926368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+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= 741 RedAO= T EigKep= 1.54D-06 NBF= 264 108 116 253 NBsUse= 737 1.00D-06 EigRej= 7.55D-07 NBFU= 262 108 116 251 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -1037.27197799 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17823 -19.17823 -19.10917 -19.10917 -10.26266 Alpha occ. eigenvalues -- -10.26266 -10.25760 -10.25760 -10.25302 -10.25301 Alpha occ. eigenvalues -- -10.19650 -10.19614 -10.19614 -10.19126 -10.19126 Alpha occ. eigenvalues -- -10.19035 -10.19035 -10.18721 -10.18721 -10.18712 Alpha occ. eigenvalues -- -10.18712 -10.17521 -10.17521 -1.09440 -1.09322 Alpha occ. eigenvalues -- -1.04345 -1.04345 -0.87920 -0.87712 -0.82973 Alpha occ. eigenvalues -- -0.78902 -0.77771 -0.77438 -0.76725 -0.74402 Alpha occ. eigenvalues -- -0.73531 -0.71358 -0.65844 -0.63476 -0.63316 Alpha occ. eigenvalues -- -0.62211 -0.61336 -0.56822 -0.56816 -0.56201 Alpha occ. eigenvalues -- -0.55020 -0.53132 -0.50427 -0.50291 -0.49161 Alpha occ. eigenvalues -- -0.48815 -0.48243 -0.46766 -0.46642 -0.45055 Alpha occ. eigenvalues -- -0.45011 -0.44365 -0.44285 -0.43750 -0.43656 Alpha occ. eigenvalues -- -0.42618 -0.42524 -0.42024 -0.41393 -0.40977 Alpha occ. eigenvalues -- -0.40072 -0.38781 -0.38615 -0.38252 -0.38182 Alpha occ. eigenvalues -- -0.37552 -0.37079 -0.36567 -0.34982 -0.34860 Alpha occ. eigenvalues -- -0.33819 -0.33645 -0.27738 -0.27728 -0.25750 Alpha occ. eigenvalues -- -0.25750 -0.24698 -0.24569 Alpha virt. eigenvalues -- -0.06279 -0.06278 -0.03073 -0.03061 -0.01485 Alpha virt. eigenvalues -- -0.00235 -0.00033 0.00691 0.01496 0.01497 Alpha virt. eigenvalues -- 0.02373 0.02377 0.02639 0.02884 0.03263 Alpha virt. eigenvalues -- 0.03267 0.03950 0.04239 0.04544 0.04732 Alpha virt. eigenvalues -- 0.05094 0.05406 0.05904 0.06091 0.06111 Alpha virt. eigenvalues -- 0.06286 0.07304 0.07915 0.07980 0.08259 Alpha virt. eigenvalues -- 0.08393 0.08825 0.08987 0.09285 0.09352 Alpha virt. eigenvalues -- 0.09719 0.10854 0.11221 0.11461 0.11991 Alpha virt. eigenvalues -- 0.12201 0.12437 0.12654 0.12879 0.13050 Alpha virt. eigenvalues -- 0.13254 0.13613 0.13861 0.13940 0.13998 Alpha virt. eigenvalues -- 0.14691 0.15063 0.15078 0.15137 0.15686 Alpha virt. eigenvalues -- 0.15899 0.15953 0.16009 0.16754 0.17098 Alpha virt. eigenvalues -- 0.17628 0.18250 0.18651 0.18963 0.18987 Alpha virt. eigenvalues -- 0.19072 0.19299 0.19841 0.19994 0.20039 Alpha virt. eigenvalues -- 0.20239 0.20414 0.20443 0.20771 0.21014 Alpha virt. eigenvalues -- 0.21184 0.21271 0.21363 0.21434 0.21916 Alpha virt. eigenvalues -- 0.21959 0.22414 0.22949 0.23047 0.23101 Alpha virt. eigenvalues -- 0.23145 0.23309 0.23722 0.24151 0.24622 Alpha virt. eigenvalues -- 0.25014 0.25554 0.26282 0.26289 0.26532 Alpha virt. eigenvalues -- 0.27343 0.27493 0.28447 0.28526 0.28588 Alpha virt. eigenvalues -- 0.28638 0.28777 0.28825 0.29281 0.29517 Alpha virt. eigenvalues -- 0.30272 0.30627 0.30982 0.31129 0.31402 Alpha virt. eigenvalues -- 0.32353 0.32715 0.32766 0.32886 0.33047 Alpha virt. eigenvalues -- 0.33360 0.34394 0.35182 0.35350 0.35667 Alpha virt. eigenvalues -- 0.36155 0.36393 0.37260 0.37889 0.38033 Alpha virt. eigenvalues -- 0.38303 0.38826 0.39635 0.41014 0.41440 Alpha virt. eigenvalues -- 0.41461 0.41633 0.42310 0.43321 0.44107 Alpha virt. eigenvalues -- 0.44271 0.44360 0.45531 0.46972 0.47152 Alpha virt. eigenvalues -- 0.47696 0.47951 0.48324 0.48409 0.48522 Alpha virt. eigenvalues -- 0.49343 0.49967 0.50566 0.50899 0.51562 Alpha virt. eigenvalues -- 0.52014 0.52161 0.52803 0.53137 0.53405 Alpha virt. eigenvalues -- 0.54493 0.54561 0.54623 0.54709 0.54991 Alpha virt. eigenvalues -- 0.55780 0.55817 0.55986 0.56781 0.57357 Alpha virt. eigenvalues -- 0.57418 0.57561 0.57941 0.58298 0.59333 Alpha virt. eigenvalues -- 0.59719 0.59785 0.60172 0.61250 0.61271 Alpha virt. eigenvalues -- 0.61458 0.61736 0.62258 0.62519 0.63147 Alpha virt. eigenvalues -- 0.63976 0.64239 0.65204 0.65938 0.65975 Alpha virt. eigenvalues -- 0.66111 0.66692 0.66897 0.67021 0.67566 Alpha virt. eigenvalues -- 0.67847 0.67897 0.68233 0.69010 0.69044 Alpha virt. eigenvalues -- 0.69484 0.69544 0.70517 0.70876 0.71253 Alpha virt. eigenvalues -- 0.71413 0.71567 0.72162 0.74059 0.74462 Alpha virt. eigenvalues -- 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0.000000 -0.000000 -0.000000 0.000000 36 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 40 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 42 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 -0.000000 -0.000000 -0.000001 -0.000001 -0.000014 2 C 0.000000 0.000001 0.000001 0.000026 0.000026 0.000406 3 C -0.000002 0.000003 0.000003 0.000316 0.000316 0.005016 4 C 0.000002 -0.000134 -0.000134 -0.001454 -0.001454 -0.005785 5 C 0.000020 -0.000969 -0.000969 -0.008931 -0.008931 -0.012559 6 C 0.000056 -0.005941 -0.005941 -0.000523 -0.000523 -0.063600 7 C -0.000220 0.002339 0.002339 0.011763 0.011763 0.079622 8 C -0.000008 0.000080 0.000080 0.000625 0.000625 0.010039 9 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000051 10 H -0.000000 -0.000009 -0.000009 -0.000003 -0.000003 -0.001345 11 O 0.000001 -0.000621 -0.000621 0.004992 0.004992 -0.036279 12 C -0.003370 -0.011539 -0.011539 -0.068843 -0.068843 0.488222 13 C 0.004373 -0.111376 -0.111376 0.483849 0.483849 -0.111376 14 C 0.011794 0.488222 0.488222 -0.068843 -0.068843 -0.011539 15 O -0.009753 -0.036279 -0.036279 0.004992 0.004992 -0.000621 16 C -0.126650 -0.063600 -0.063600 -0.000523 -0.000523 -0.005941 17 C 0.449309 0.079622 0.079622 0.011763 0.011763 0.002339 18 C -0.001488 0.010039 0.010039 0.000625 0.000625 0.000080 19 C 0.019794 0.005016 0.005016 0.000316 0.000316 0.000003 20 C -0.007210 -0.005785 -0.005785 -0.001454 -0.001454 -0.000134 21 C -0.004293 -0.012559 -0.012559 -0.008931 -0.008931 -0.000969 22 H -0.000381 0.000112 0.000112 0.000035 0.000035 0.000000 23 H 0.000124 -0.000001 -0.000001 0.000000 0.000000 -0.000000 24 C 0.003076 0.000406 0.000406 0.000026 0.000026 0.000001 25 C 0.000051 -0.000014 -0.000014 -0.000001 -0.000001 -0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 27 H -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 O 0.000260 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 30 H -0.005682 0.000051 0.000051 0.000000 0.000000 0.000000 31 H 0.579407 -0.001345 -0.001345 -0.000003 -0.000003 -0.000009 32 H -0.001345 0.595164 -0.063694 0.007442 -0.007780 0.003356 33 H -0.001345 -0.063694 0.595164 -0.007780 0.007442 0.000265 34 H -0.000003 0.007442 -0.007780 0.545196 -0.037724 0.007442 35 H -0.000003 -0.007780 0.007442 -0.037724 0.545196 -0.007780 36 H -0.000009 0.003356 0.000265 0.007442 -0.007780 0.595164 37 H -0.000009 0.000265 0.003356 -0.007780 0.007442 -0.063694 38 H -0.000000 0.000000 0.000000 0.000035 0.000035 0.000112 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 40 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C -0.000014 0.001451 -0.019101 -0.006551 0.444915 0.389568 2 C 0.000406 -0.000142 0.017448 0.174140 -0.054995 -0.039114 3 C 0.005016 0.014335 -0.099993 -0.083542 -0.002185 0.001272 4 C -0.005785 -0.060909 0.400579 -0.169707 -0.004651 -0.007881 5 C -0.012559 0.399383 -0.018843 -0.017975 -0.001536 0.007677 6 C -0.063600 -0.030212 0.025237 0.023918 -0.000322 0.004233 7 C 0.079622 0.031477 0.001086 0.074365 -0.000126 0.001863 8 C 0.010039 -0.001069 0.018224 0.164819 -0.000818 0.008314 9 H 0.000051 0.000098 -0.000441 0.007435 -0.000027 0.000005 10 H -0.001345 -0.000381 0.000124 0.000260 -0.000000 -0.000001 11 O -0.036279 0.004308 -0.000593 -0.000021 0.000000 0.000002 12 C 0.488222 -0.002866 0.001647 0.000366 -0.000009 0.000197 13 C -0.111376 -0.004755 0.000040 0.000060 -0.000001 0.000001 14 C -0.011539 -0.001199 0.000062 -0.000014 -0.000000 0.000002 15 O -0.000621 -0.000001 0.000000 0.000000 -0.000000 -0.000000 16 C -0.005941 -0.000027 0.000000 0.000000 -0.000000 0.000000 17 C 0.002339 -0.000005 0.000000 -0.000000 -0.000000 0.000000 18 C 0.000080 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 C 0.000003 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 C -0.000134 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 C -0.000969 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 O -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 H -0.000009 -0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000265 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.003356 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 34 H -0.007780 0.000035 0.000000 -0.000000 0.000000 0.000000 35 H 0.007442 0.000035 0.000000 -0.000000 0.000000 -0.000000 36 H -0.063694 0.000112 -0.000001 -0.000000 -0.000000 0.000000 37 H 0.595164 0.000112 -0.000001 -0.000000 -0.000000 0.000000 38 H 0.000112 0.563862 -0.006485 0.000002 -0.000001 -0.000002 39 H -0.000001 -0.006485 0.585217 0.000377 0.000089 -0.000757 40 O -0.000000 0.000002 0.000377 8.298046 0.003890 0.002458 41 H -0.000000 -0.000001 0.000089 0.003890 0.509242 -0.021816 42 H 0.000000 -0.000002 -0.000757 0.002458 -0.021816 0.551607 43 H 0.000000 -0.000002 -0.000757 0.002458 -0.021816 -0.035031 43 1 C 0.389568 2 C -0.039114 3 C 0.001272 4 C -0.007881 5 C 0.007677 6 C 0.004233 7 C 0.001863 8 C 0.008314 9 H 0.000005 10 H -0.000001 11 O 0.000002 12 C 0.000197 13 C 0.000001 14 C 0.000002 15 O -0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C -0.000000 22 H -0.000000 23 H 0.000000 24 C -0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 O -0.000000 30 H 0.000000 31 H 0.000000 32 H -0.000000 33 H 0.000000 34 H -0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H -0.000002 39 H -0.000757 40 O 0.002458 41 H -0.021816 42 H -0.035031 43 H 0.551607 Mulliken charges: 1 1 C -0.496431 2 C 0.241052 3 C 1.044757 4 C -0.765487 5 C -0.224900 6 C 0.440142 7 C -0.310860 8 C -0.031609 9 H 0.126917 10 H 0.093507 11 O -0.432857 12 C -0.000429 13 C -0.432184 14 C -0.000429 15 O -0.432857 16 C 0.440142 17 C -0.310860 18 C -0.031609 19 C 1.044757 20 C -0.765487 21 C -0.224900 22 H 0.092849 23 H 0.096844 24 C 0.241052 25 C -0.496431 26 H 0.150166 27 H 0.137403 28 H 0.137403 29 O -0.474782 30 H 0.126917 31 H 0.093507 32 H 0.129529 33 H 0.129529 34 H 0.133348 35 H 0.133348 36 H 0.129529 37 H 0.129529 38 H 0.092849 39 H 0.096844 40 O -0.474782 41 H 0.150166 42 H 0.137403 43 H 0.137403 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071458 2 C 0.241052 3 C 1.044757 4 C -0.668643 5 C -0.132051 6 C 0.440142 7 C -0.217353 8 C 0.095308 11 O -0.432857 12 C 0.258629 13 C -0.165488 14 C 0.258629 15 O -0.432857 16 C 0.440142 17 C -0.217353 18 C 0.095308 19 C 1.044757 20 C -0.668643 21 C -0.132051 24 C 0.241052 25 C -0.071458 29 O -0.474782 40 O -0.474782 Electronic spatial extent (au): = 20148.8598 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3470 Tot= 4.3470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.7765 YY= -171.7040 ZZ= -143.9581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7031 YY= -20.2245 ZZ= 7.5214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 30.6527 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5321 XZZ= 0.0000 YZZ= -0.0000 YYZ= 408.7271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.2811 YYYY= -27818.5925 ZZZZ= -1152.3231 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -4461.4149 XXZZ= -227.8741 YYZZ= -5310.1463 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.634545892637D+03 E-N=-5.686611869031D+03 KE= 1.033054941822D+03 Symmetry A1 KE= 5.134401096243D+02 Symmetry A2 KE= 1.901395929436D+01 Symmetry B1 KE= 2.084476911151D+01 Symmetry B2 KE= 4.797561037916D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -19.178233 29.125998 2 (A1)--O -19.178231 29.126363 3 (B2)--O -19.109171 29.126552 4 (A1)--O -19.109171 29.126561 5 (A1)--O -10.262662 15.956619 6 (B2)--O -10.262662 15.956621 7 (B2)--O -10.257599 15.955224 8 (A1)--O -10.257597 15.955445 9 (B2)--O -10.253018 15.958084 10 (A1)--O -10.253008 15.959061 11 (A1)--O -10.196497 15.954579 12 (B2)--O -10.196137 15.951398 13 (A1)--O -10.196137 15.951424 14 (B2)--O -10.191265 15.949589 15 (A1)--O -10.191264 15.949689 16 (B2)--O -10.190346 15.952622 17 (A1)--O -10.190345 15.952684 18 (B2)--O -10.187209 15.951830 19 (A1)--O -10.187209 15.951834 20 (B2)--O -10.187120 15.951217 21 (A1)--O -10.187120 15.951277 22 (B2)--O -10.175207 15.953015 23 (A1)--O -10.175207 15.953037 24 (A1)--O -1.094397 2.534565 25 (B2)--O -1.093222 2.551594 26 (B2)--O -1.043451 2.661742 27 (A1)--O -1.043451 2.661737 28 (A1)--O -0.879204 1.545186 29 (B2)--O -0.877124 1.559897 30 (A1)--O -0.829733 1.540261 31 (B2)--O -0.789021 1.719273 32 (A1)--O -0.777710 1.604017 33 (B2)--O -0.774382 1.585036 34 (A1)--O -0.767254 1.674464 35 (B2)--O -0.744025 1.573339 36 (A1)--O -0.735309 1.559223 37 (B2)--O -0.713576 1.684551 38 (A1)--O -0.658438 1.587196 39 (A1)--O -0.634763 1.603234 40 (B2)--O -0.633156 1.533797 41 (B2)--O -0.622111 1.695664 42 (A1)--O -0.613363 1.423377 43 (B2)--O -0.568222 1.272135 44 (A1)--O -0.568158 1.265180 45 (A1)--O -0.562015 1.887146 46 (B2)--O -0.550199 1.744382 47 (B1)--O -0.531317 1.036841 48 (A1)--O -0.504267 1.476334 49 (B2)--O -0.502910 1.530054 50 (A2)--O -0.491605 1.329451 51 (B2)--O -0.488146 1.673433 52 (A1)--O -0.482427 1.795537 53 (B2)--O -0.467665 1.319356 54 (A1)--O -0.466416 1.268872 55 (B1)--O -0.450546 1.071789 56 (A2)--O -0.450113 1.072975 57 (A1)--O -0.443650 1.265429 58 (B2)--O -0.442854 1.259399 59 (A1)--O -0.437497 1.802376 60 (B2)--O -0.436563 1.895464 61 (B1)--O -0.426179 1.339839 62 (B2)--O -0.425238 1.464216 63 (A1)--O -0.420236 1.677223 64 (A1)--O -0.413929 1.527831 65 (B2)--O -0.409772 1.843416 66 (A2)--O -0.400721 1.080626 67 (B2)--O -0.387812 1.525885 68 (A1)--O -0.386154 1.537851 69 (B1)--O -0.382516 1.203822 70 (A1)--O -0.381820 1.625123 71 (B2)--O -0.375525 1.767117 72 (A2)--O -0.370785 1.560028 73 (B1)--O -0.365666 1.406053 74 (A1)--O -0.349824 1.747318 75 (B2)--O -0.348605 1.863909 76 (B1)--O -0.338188 1.625604 77 (A2)--O -0.336445 1.702664 78 (A2)--O -0.277378 1.126250 79 (B1)--O -0.277282 1.127172 80 (B2)--O -0.257504 2.322242 81 (A1)--O -0.257503 2.322002 82 (B1)--O -0.246981 1.611264 83 (A2)--O -0.245694 1.634986 84 (A2)--V -0.062791 1.653601 85 (B1)--V -0.062785 1.655590 86 (B1)--V -0.030732 1.267069 87 (A2)--V -0.030605 1.273581 88 (A1)--V -0.014850 0.405204 89 (B2)--V -0.002349 0.330269 90 (A1)--V -0.000329 0.322963 91 (A1)--V 0.006912 0.376601 92 (B2)--V 0.014959 0.357427 93 (B1)--V 0.014973 0.364023 94 (A1)--V 0.023728 0.352386 95 (B2)--V 0.023767 0.298927 96 (A2)--V 0.026386 1.380223 97 (B1)--V 0.028843 1.501252 98 (A1)--V 0.032627 0.373836 99 (B2)--V 0.032671 0.415702 100 (A1)--V 0.039500 0.319528 101 (A2)--V 0.042387 0.389897 102 (B2)--V 0.045436 0.342485 103 (B1)--V 0.047324 0.299364 104 (B2)--V 0.050940 0.285960 105 (A1)--V 0.054062 0.450599 106 (A1)--V 0.059040 0.475440 107 (A2)--V 0.060909 0.458247 108 (B1)--V 0.061115 0.303857 109 (A1)--V 0.062860 0.308997 110 (B2)--V 0.073044 0.388884 111 (A2)--V 0.079150 0.295689 112 (B2)--V 0.079795 0.330941 113 (B1)--V 0.082593 0.367747 114 (B2)--V 0.083926 0.440222 115 (B1)--V 0.088254 0.318298 116 (A1)--V 0.089872 0.974927 117 (A2)--V 0.092850 0.330005 118 (A1)--V 0.093519 0.429380 119 (A1)--V 0.097185 0.343700 120 (B2)--V 0.108542 0.434365 121 (A2)--V 0.112206 0.455269 122 (B1)--V 0.114610 0.567066 123 (A1)--V 0.119906 0.334683 124 (B2)--V 0.122015 0.419495 125 (A1)--V 0.124366 0.900116 126 (B1)--V 0.126543 0.430114 127 (A1)--V 0.128793 0.473805 128 (B2)--V 0.130503 0.435287 129 (B2)--V 0.132538 0.717998 130 (A2)--V 0.136132 0.429680 131 (B1)--V 0.138610 0.531027 132 (B2)--V 0.139402 1.041710 133 (A1)--V 0.139976 0.779316 134 (A2)--V 0.146906 0.856489 135 (B1)--V 0.150629 0.737242 136 (A1)--V 0.150775 0.649579 137 (A2)--V 0.151372 0.938513 138 (A1)--V 0.156860 0.475424 139 (A2)--V 0.158987 0.621841 140 (B2)--V 0.159528 0.533583 141 (B1)--V 0.160089 1.064047 142 (B2)--V 0.167539 0.981975 143 (A1)--V 0.170978 0.738085 144 (B2)--V 0.176281 0.663628 145 (A1)--V 0.182503 0.767532 146 (B1)--V 0.186508 0.422710 147 (B2)--V 0.189627 0.711495 148 (B1)--V 0.189865 0.568952 149 (B2)--V 0.190716 0.758339 150 (A1)--V 0.192991 1.000342 151 (A1)--V 0.198411 0.759958 152 (A2)--V 0.199935 0.713884 153 (A1)--V 0.200392 0.694314 154 (B2)--V 0.202392 0.875632 155 (B2)--V 0.204143 0.960626 156 (A1)--V 0.204431 0.749820 157 (B1)--V 0.207711 0.929279 158 (B2)--V 0.210141 1.000556 159 (A1)--V 0.211844 0.686310 160 (A2)--V 0.212715 0.744258 161 (B2)--V 0.213632 0.688791 162 (B2)--V 0.214338 0.715087 163 (A1)--V 0.219160 0.781808 164 (A1)--V 0.219595 1.042256 165 (A1)--V 0.224142 0.802970 166 (B2)--V 0.229491 0.739785 167 (A1)--V 0.230466 0.861161 168 (A2)--V 0.231006 0.654639 169 (B2)--V 0.231452 0.775095 170 (B1)--V 0.233085 0.880543 171 (B2)--V 0.237218 1.462489 172 (B2)--V 0.241515 1.043363 173 (A1)--V 0.246225 1.009821 174 (A1)--V 0.250135 0.715004 175 (B2)--V 0.255541 1.150755 176 (A1)--V 0.262822 1.252964 177 (B2)--V 0.262893 0.979116 178 (A1)--V 0.265320 1.227721 179 (B2)--V 0.273428 1.132592 180 (A1)--V 0.274928 1.153700 181 (A1)--V 0.284472 1.044456 182 (B2)--V 0.285261 1.019791 183 (A2)--V 0.285879 0.713593 184 (B2)--V 0.286384 1.234849 185 (A1)--V 0.287766 1.092839 186 (B2)--V 0.288254 0.893056 187 (B1)--V 0.292809 0.776218 188 (A1)--V 0.295174 0.892425 189 (A1)--V 0.302720 1.149317 190 (A2)--V 0.306269 0.706578 191 (A1)--V 0.309818 0.943623 192 (B1)--V 0.311294 0.726716 193 (B2)--V 0.314022 0.962569 194 (A1)--V 0.323531 0.969332 195 (B2)--V 0.327147 1.157683 196 (A1)--V 0.327663 0.884701 197 (B2)--V 0.328865 1.022794 198 (B2)--V 0.330474 0.996337 199 (A1)--V 0.333605 1.299252 200 (B2)--V 0.343939 1.278368 201 (B2)--V 0.351823 1.520921 202 (A1)--V 0.353503 1.160125 203 (B2)--V 0.356667 1.094919 204 (A1)--V 0.361549 1.109418 205 (B2)--V 0.363930 1.314672 206 (A1)--V 0.372601 0.999929 207 (A1)--V 0.378886 0.968134 208 (B2)--V 0.380333 0.954061 209 (B2)--V 0.383031 0.957045 210 (B1)--V 0.388264 0.934544 211 (A1)--V 0.396352 1.751933 212 (B2)--V 0.410143 1.179712 213 (A2)--V 0.414404 0.967423 214 (A1)--V 0.414609 1.147013 215 (B1)--V 0.416326 0.935974 216 (B2)--V 0.423097 1.298688 217 (A1)--V 0.433212 1.277292 218 (B2)--V 0.441072 1.373820 219 (A1)--V 0.442706 1.523953 220 (A2)--V 0.443598 0.969612 221 (B2)--V 0.455307 1.302717 222 (A1)--V 0.469716 1.382266 223 (B2)--V 0.471521 1.597770 224 (A1)--V 0.476960 1.721742 225 (A2)--V 0.479509 1.148212 226 (A1)--V 0.483235 1.754357 227 (B2)--V 0.484091 1.752309 228 (B1)--V 0.485215 1.120202 229 (A1)--V 0.493429 1.559443 230 (B1)--V 0.499666 1.181902 231 (B2)--V 0.505664 1.485610 232 (A1)--V 0.508991 1.449264 233 (B2)--V 0.515620 1.573822 234 (A1)--V 0.520139 1.548059 235 (A2)--V 0.521607 1.248382 236 (B1)--V 0.528035 1.363556 237 (B2)--V 0.531374 1.686459 238 (A1)--V 0.534048 1.757441 239 (B2)--V 0.544926 1.475656 240 (A2)--V 0.545607 1.413195 241 (B2)--V 0.546231 1.520199 242 (A1)--V 0.547093 1.521534 243 (B1)--V 0.549913 1.357203 244 (A1)--V 0.557797 1.449257 245 (A2)--V 0.558167 1.410206 246 (B1)--V 0.559856 1.413390 247 (B1)--V 0.567811 1.499123 248 (A1)--V 0.573573 1.557085 249 (B2)--V 0.574178 1.509350 250 (A2)--V 0.575608 1.439136 251 (A2)--V 0.579409 1.371931 252 (B1)--V 0.582978 1.436770 253 (B2)--V 0.593329 1.485863 254 (A2)--V 0.597189 1.448039 255 (A1)--V 0.597848 1.593460 256 (B1)--V 0.601719 1.437044 257 (A1)--V 0.612501 1.730164 258 (B2)--V 0.612712 1.793406 259 (B2)--V 0.614584 1.637163 260 (B1)--V 0.617364 1.540156 261 (A1)--V 0.622584 2.037598 262 (A2)--V 0.625190 1.606534 263 (B1)--V 0.631475 1.604513 264 (A2)--V 0.639761 1.513279 265 (B2)--V 0.642393 2.069949 266 (A1)--V 0.652038 1.805770 267 (B2)--V 0.659378 1.984877 268 (A1)--V 0.659753 2.044822 269 (A2)--V 0.661109 1.345200 270 (B1)--V 0.666920 1.411004 271 (B2)--V 0.668973 2.060602 272 (B1)--V 0.670206 1.585367 273 (A1)--V 0.675660 1.991481 274 (A1)--V 0.678475 1.864909 275 (B2)--V 0.678967 1.805817 276 (A1)--V 0.682329 1.817265 277 (B1)--V 0.690099 1.501861 278 (A2)--V 0.690445 1.564232 279 (A1)--V 0.694839 1.791450 280 (B2)--V 0.695439 1.569453 281 (B2)--V 0.705169 2.115747 282 (A1)--V 0.708757 2.096295 283 (A1)--V 0.712527 1.872288 284 (A2)--V 0.714126 1.501768 285 (B2)--V 0.715665 1.842047 286 (B2)--V 0.721622 1.963486 287 (B1)--V 0.740590 1.476230 288 (B2)--V 0.744618 1.803894 289 (A2)--V 0.745677 1.416466 290 (B1)--V 0.751179 1.460444 291 (A1)--V 0.753552 1.872392 292 (A1)--V 0.763001 1.905423 293 (B2)--V 0.766447 1.919160 294 (A1)--V 0.768537 1.864892 295 (A2)--V 0.769246 1.478914 296 (B2)--V 0.774171 2.063186 297 (A2)--V 0.774232 1.509860 298 (B1)--V 0.774823 1.471626 299 (A1)--V 0.780492 2.051232 300 (A1)--V 0.800179 1.935800 301 (A1)--V 0.810267 2.067449 302 (B2)--V 0.816771 2.110408 303 (B2)--V 0.818224 2.037257 304 (A1)--V 0.826022 2.152697 305 (B1)--V 0.828306 1.531417 306 (B2)--V 0.832390 1.893700 307 (A1)--V 0.836632 1.854890 308 (B2)--V 0.839158 2.047846 309 (A1)--V 0.843937 2.057136 310 (A1)--V 0.850096 1.442122 311 (B2)--V 0.850465 1.863213 312 (B2)--V 0.856731 1.656180 313 (A2)--V 0.860244 1.582923 314 (A2)--V 0.863963 1.641046 315 (B1)--V 0.867099 1.642428 316 (B2)--V 0.871766 1.653095 317 (A1)--V 0.875655 1.684764 318 (B2)--V 0.894816 1.731215 319 (A1)--V 0.904125 1.767230 320 (A1)--V 0.909543 1.669883 321 (B1)--V 0.917061 1.496694 322 (B2)--V 0.921395 1.735558 323 (A1)--V 0.921864 1.780361 324 (B2)--V 0.940076 1.807599 325 (A1)--V 0.945164 1.793499 326 (A2)--V 0.954910 1.612828 327 (B2)--V 0.958099 1.827721 328 (B2)--V 0.959198 1.845686 329 (A1)--V 0.970903 1.651803 330 (B1)--V 0.981861 1.577020 331 (B2)--V 0.988240 1.825852 332 (A1)--V 0.991719 2.045725 333 (A2)--V 1.001093 1.620728 334 (B2)--V 1.008017 1.940404 335 (A1)--V 1.019263 1.842924 336 (B2)--V 1.032163 1.977784 337 (B1)--V 1.032654 1.793435 338 (A1)--V 1.034401 2.112879 339 (B2)--V 1.046756 1.867481 340 (A2)--V 1.049979 1.598769 341 (B1)--V 1.053527 1.643035 342 (A1)--V 1.063813 2.048411 343 (B2)--V 1.077464 2.032754 344 (B2)--V 1.086051 1.973030 345 (A1)--V 1.093500 1.940158 346 (A1)--V 1.098506 1.936251 347 (A2)--V 1.105473 2.050434 348 (B2)--V 1.112448 2.116758 349 (A2)--V 1.119607 1.956970 350 (B1)--V 1.120954 1.972510 351 (A1)--V 1.124621 2.034243 352 (B2)--V 1.126163 2.054835 353 (A1)--V 1.135255 2.076590 354 (B2)--V 1.136083 2.007334 355 (B1)--V 1.147077 2.040933 356 (A2)--V 1.154132 2.182472 357 (B1)--V 1.154249 2.193149 358 (A1)--V 1.155350 2.115184 359 (A2)--V 1.172260 2.206338 360 (B2)--V 1.183637 2.014964 361 (A1)--V 1.185147 2.146419 362 (A1)--V 1.188700 2.219218 363 (B1)--V 1.193308 1.998570 364 (B2)--V 1.195143 2.220352 365 (B2)--V 1.212323 2.208109 366 (A1)--V 1.212506 2.225075 367 (B1)--V 1.217118 1.867852 368 (B2)--V 1.217746 2.200551 369 (A2)--V 1.218740 1.979049 370 (B1)--V 1.231689 2.260669 371 (A1)--V 1.246064 2.274612 372 (B1)--V 1.257553 2.001829 373 (A2)--V 1.257855 2.107534 374 (B2)--V 1.259106 2.195503 375 (A1)--V 1.259768 2.234000 376 (A2)--V 1.267305 2.046507 377 (A1)--V 1.290286 2.327563 378 (B1)--V 1.291299 2.184851 379 (B2)--V 1.298470 2.365125 380 (B2)--V 1.306042 2.544160 381 (A1)--V 1.309827 2.486183 382 (A2)--V 1.314649 2.085833 383 (B2)--V 1.317623 2.383206 384 (A1)--V 1.321794 2.610626 385 (B2)--V 1.333519 2.505069 386 (A1)--V 1.335254 2.474542 387 (B1)--V 1.340321 2.203441 388 (A2)--V 1.342568 2.184676 389 (A1)--V 1.354560 2.654357 390 (B2)--V 1.354686 2.554451 391 (B2)--V 1.360603 2.696391 392 (A1)--V 1.361935 2.374358 393 (B2)--V 1.369289 2.277585 394 (A1)--V 1.390711 2.458292 395 (B2)--V 1.409234 2.450713 396 (A1)--V 1.418587 2.486548 397 (A1)--V 1.430317 2.583182 398 (B2)--V 1.431957 2.555565 399 (A2)--V 1.445859 2.099366 400 (B1)--V 1.445891 2.099310 401 (A1)--V 1.454915 2.647564 402 (B2)--V 1.481763 2.622443 403 (A1)--V 1.510608 2.673766 404 (A1)--V 1.514021 2.742971 405 (B2)--V 1.519055 2.685134 406 (B1)--V 1.523015 2.275053 407 (A2)--V 1.527015 2.279079 408 (A1)--V 1.532338 2.748760 409 (B2)--V 1.550373 3.111502 410 (B2)--V 1.565001 2.816219 411 (A1)--V 1.570104 2.900587 412 (B2)--V 1.588963 2.964892 413 (A1)--V 1.600815 3.266685 414 (B1)--V 1.613158 2.312382 415 (B2)--V 1.621789 2.751454 416 (A2)--V 1.622463 2.321643 417 (B2)--V 1.631591 3.167426 418 (B1)--V 1.641624 2.402100 419 (A2)--V 1.643620 2.401687 420 (A1)--V 1.647349 2.771583 421 (B1)--V 1.677886 2.377231 422 (B2)--V 1.684055 3.123538 423 (A1)--V 1.686158 3.143350 424 (A2)--V 1.704441 2.444896 425 (B1)--V 1.706115 2.448002 426 (B2)--V 1.708554 2.992103 427 (A1)--V 1.714544 2.910433 428 (B2)--V 1.726101 2.940711 429 (A1)--V 1.730218 3.106870 430 (B2)--V 1.750373 3.178530 431 (A1)--V 1.756785 3.229590 432 (A2)--V 1.759037 2.542603 433 (B1)--V 1.763354 2.581244 434 (B2)--V 1.787692 3.006910 435 (A2)--V 1.788631 2.611483 436 (A1)--V 1.791433 2.979713 437 (B1)--V 1.808215 2.756735 438 (A1)--V 1.808303 3.321166 439 (B2)--V 1.809527 3.468422 440 (A1)--V 1.828432 3.554741 441 (B1)--V 1.832365 2.772496 442 (A2)--V 1.837152 2.757535 443 (B2)--V 1.853453 3.393711 444 (B2)--V 1.862988 3.051131 445 (A1)--V 1.867962 3.107078 446 (A1)--V 1.913105 3.290544 447 (A2)--V 1.941790 2.961089 448 (B2)--V 1.942780 3.432057 449 (B1)--V 1.946478 2.970241 450 (B2)--V 1.974808 2.867354 451 (A1)--V 1.974842 2.886622 452 (A2)--V 1.982242 2.823275 453 (A1)--V 1.988682 3.200934 454 (B1)--V 1.994236 2.921882 455 (A2)--V 2.019923 3.044352 456 (B1)--V 2.021279 2.989221 457 (A2)--V 2.072166 3.554230 458 (B2)--V 2.084062 3.255051 459 (A1)--V 2.105700 3.509353 460 (B2)--V 2.116403 3.187946 461 (B1)--V 2.136470 3.698140 462 (A1)--V 2.164385 3.462663 463 (B2)--V 2.165090 3.606445 464 (A2)--V 2.169526 3.429566 465 (B1)--V 2.185104 3.496665 466 (A1)--V 2.201157 3.722944 467 (B2)--V 2.214086 3.429093 468 (B1)--V 2.216777 4.120218 469 (B2)--V 2.230806 3.813662 470 (A2)--V 2.235686 3.588740 471 (B1)--V 2.245007 3.466056 472 (A1)--V 2.249022 3.736679 473 (B2)--V 2.267348 3.527676 474 (A1)--V 2.273211 4.032805 475 (A1)--V 2.292102 3.887336 476 (B2)--V 2.304427 3.955547 477 (A2)--V 2.320569 3.532309 478 (A1)--V 2.343401 4.245195 479 (B2)--V 2.345171 4.104656 480 (A1)--V 2.348111 4.122267 481 (B2)--V 2.355298 3.909085 482 (A1)--V 2.356675 4.340899 483 (B2)--V 2.368206 4.316876 484 (B1)--V 2.379139 3.199632 485 (A2)--V 2.380817 3.214921 486 (B2)--V 2.406422 3.910888 487 (A1)--V 2.409243 3.642069 488 (A1)--V 2.423704 3.642039 489 (A1)--V 2.439116 4.610713 490 (B2)--V 2.470324 4.485499 491 (B1)--V 2.472402 3.393532 492 (B2)--V 2.486280 4.164936 493 (A1)--V 2.492903 3.909844 494 (B2)--V 2.511562 3.991470 495 (A1)--V 2.527943 3.721508 496 (A2)--V 2.548588 3.584145 497 (A1)--V 2.572986 4.010805 498 (B2)--V 2.574353 3.935951 499 (B2)--V 2.615795 4.045093 500 (B1)--V 2.617199 5.324482 501 (A2)--V 2.619551 5.118168 502 (A1)--V 2.620337 3.994736 503 (A1)--V 2.633101 4.225073 504 (B2)--V 2.645321 4.306993 505 (B1)--V 2.648880 5.106789 506 (A2)--V 2.651682 5.018944 507 (B2)--V 2.657858 3.997385 508 (A1)--V 2.658846 4.159598 509 (B1)--V 2.665492 4.254226 510 (B2)--V 2.669241 4.064902 511 (A2)--V 2.671884 4.286679 512 (A1)--V 2.672522 3.994487 513 (B2)--V 2.722995 4.191658 514 (A1)--V 2.724035 4.180106 515 (A1)--V 2.753833 4.319576 516 (A1)--V 2.767784 4.316816 517 (B2)--V 2.768343 4.204156 518 (B2)--V 2.775111 4.362692 519 (A1)--V 2.787713 4.323504 520 (B2)--V 2.789569 4.203849 521 (A1)--V 2.800786 4.360285 522 (B1)--V 2.802659 5.886159 523 (B2)--V 2.804025 4.461130 524 (A2)--V 2.805202 5.922936 525 (A1)--V 2.808165 4.258227 526 (B1)--V 2.828159 5.421502 527 (A2)--V 2.840864 6.229628 528 (B1)--V 2.856684 6.043022 529 (A2)--V 2.862751 6.155735 530 (B1)--V 2.864038 6.045599 531 (A2)--V 2.908169 6.110311 532 (B1)--V 2.912259 5.676369 533 (A1)--V 2.926302 5.003212 534 (B2)--V 2.927178 5.084311 535 (A2)--V 2.942147 6.174953 536 (B1)--V 2.946282 6.037666 537 (B2)--V 2.964503 5.414201 538 (A1)--V 2.966612 4.989715 539 (B2)--V 3.002083 5.130772 540 (A1)--V 3.012734 5.228793 541 (A1)--V 3.040746 5.385713 542 (B2)--V 3.042967 5.480598 543 (B2)--V 3.080383 5.123387 544 (A2)--V 3.081244 5.401662 545 (A1)--V 3.090554 5.559980 546 (B1)--V 3.094828 5.647114 547 (B1)--V 3.105821 5.540678 548 (A2)--V 3.106374 5.684748 549 (B2)--V 3.113509 5.629315 550 (A1)--V 3.114454 5.133216 551 (B2)--V 3.118497 5.271211 552 (A2)--V 3.119950 5.374330 553 (B1)--V 3.120455 5.192961 554 (A1)--V 3.157639 5.729487 555 (B2)--V 3.174867 5.467647 556 (A2)--V 3.188679 5.906665 557 (A1)--V 3.189851 5.484088 558 (B2)--V 3.196096 5.637619 559 (B1)--V 3.204448 5.719186 560 (A1)--V 3.239944 5.734114 561 (A2)--V 3.247407 5.684365 562 (B1)--V 3.249077 5.483569 563 (A2)--V 3.275722 4.950361 564 (B2)--V 3.279564 5.598317 565 (B1)--V 3.291560 5.359230 566 (A1)--V 3.291670 6.147230 567 (B2)--V 3.294388 5.837111 568 (A1)--V 3.298952 5.746777 569 (B1)--V 3.302228 5.008008 570 (A2)--V 3.304039 5.013474 571 (A2)--V 3.340283 5.089473 572 (B1)--V 3.344312 5.076082 573 (B1)--V 3.355955 5.164806 574 (A2)--V 3.363688 5.073773 575 (A1)--V 3.364775 5.777059 576 (B2)--V 3.367153 5.819298 577 (B1)--V 3.368006 5.023353 578 (A1)--V 3.372274 5.867109 579 (B2)--V 3.377431 5.778634 580 (A2)--V 3.379457 5.127032 581 (A1)--V 3.392758 5.939616 582 (B2)--V 3.401992 6.117319 583 (B2)--V 3.407778 6.091312 584 (B1)--V 3.414260 5.245114 585 (A1)--V 3.424476 6.178223 586 (A1)--V 3.432704 6.017387 587 (B2)--V 3.434615 5.839587 588 (A1)--V 3.456701 6.112839 589 (B2)--V 3.457744 6.204443 590 (B1)--V 3.460686 5.830533 591 (A2)--V 3.468817 5.199441 592 (A2)--V 3.472772 5.203557 593 (B1)--V 3.473823 5.296530 594 (A1)--V 3.488441 5.901468 595 (B2)--V 3.493465 6.159283 596 (A1)--V 3.497667 5.883922 597 (B2)--V 3.505598 5.787856 598 (B2)--V 3.509603 6.318655 599 (A2)--V 3.517425 5.171266 600 (A1)--V 3.522634 6.256582 601 (B1)--V 3.546747 5.300564 602 (A2)--V 3.547143 5.273535 603 (B2)--V 3.557963 6.294076 604 (A1)--V 3.577674 5.678527 605 (B1)--V 3.578698 5.321261 606 (A2)--V 3.580940 5.316391 607 (A1)--V 3.590235 5.793777 608 (B2)--V 3.592004 6.151918 609 (A1)--V 3.612998 5.934385 610 (B2)--V 3.616389 5.702792 611 (B1)--V 3.616910 5.359691 612 (A2)--V 3.618504 5.347870 613 (A1)--V 3.621254 5.993244 614 (B1)--V 3.630044 5.369384 615 (A2)--V 3.630203 5.373077 616 (B2)--V 3.630386 5.923161 617 (A1)--V 3.633233 5.860863 618 (B1)--V 3.643691 5.448625 619 (A2)--V 3.661531 5.368906 620 (A1)--V 3.662374 6.243308 621 (B2)--V 3.664391 6.336382 622 (B2)--V 3.685697 6.249555 623 (B1)--V 3.695943 5.388366 624 (A2)--V 3.696635 5.388900 625 (B2)--V 3.711205 6.155542 626 (A1)--V 3.715075 5.876155 627 (A1)--V 3.717279 6.094412 628 (B2)--V 3.727626 6.088841 629 (A1)--V 3.736048 6.131592 630 (A1)--V 3.775127 6.316219 631 (B1)--V 3.778684 5.551712 632 (A2)--V 3.781118 5.550572 633 (B2)--V 3.782409 6.236993 634 (A1)--V 3.819682 6.197325 635 (B2)--V 3.821266 6.236491 636 (B2)--V 3.833307 6.200483 637 (A1)--V 3.835811 6.237707 638 (A1)--V 3.853499 6.266845 639 (B2)--V 3.864693 6.313034 640 (A1)--V 3.920587 6.052474 641 (B2)--V 3.925556 6.179788 642 (B2)--V 3.937072 6.086834 643 (A1)--V 3.937953 6.136902 644 (B2)--V 3.956406 6.363651 645 (A1)--V 3.959837 6.339831 646 (A1)--V 4.003093 6.263669 647 (B2)--V 4.004353 6.324001 648 (A1)--V 4.045449 6.503003 649 (B2)--V 4.056955 6.303724 650 (A1)--V 4.066170 6.431498 651 (B2)--V 4.073190 6.375346 652 (A1)--V 4.097453 6.469042 653 (B2)--V 4.100623 6.466879 654 (A1)--V 4.121862 6.510104 655 (B2)--V 4.149122 6.113594 656 (A1)--V 4.151466 6.144020 657 (A2)--V 4.159878 6.229226 658 (A1)--V 4.173650 6.466769 659 (B2)--V 4.174205 6.458550 660 (B1)--V 4.188589 6.207777 661 (B1)--V 4.194895 6.229945 662 (A2)--V 4.194906 6.229960 663 (B2)--V 4.219786 6.306022 664 (B1)--V 4.245871 6.451899 665 (A1)--V 4.300442 6.596280 666 (B2)--V 4.301743 6.594472 667 (B2)--V 4.368817 7.065323 668 (A1)--V 4.369563 7.038213 669 (A1)--V 4.412521 7.059892 670 (B2)--V 4.489340 7.294723 671 (A1)--V 4.500118 7.289547 672 (B2)--V 4.551268 6.961198 673 (A1)--V 4.555808 6.961798 674 (B2)--V 4.578163 7.397402 675 (A1)--V 4.679376 7.330833 676 (B2)--V 4.681664 7.327012 677 (A1)--V 4.812340 7.720084 678 (B2)--V 4.812484 7.724058 679 (A1)--V 4.921321 8.323511 680 (B2)--V 4.923993 8.331032 681 (A2)--V 5.039266 11.813382 682 (B1)--V 5.047055 11.826454 683 (A2)--V 5.084968 11.822410 684 (B1)--V 5.085159 11.822914 685 (A1)--V 5.266970 8.741558 686 (B2)--V 5.267882 8.743834 687 (A1)--V 5.404657 11.727453 688 (B2)--V 5.405045 11.728516 689 (A1)--V 5.493611 11.527088 690 (B2)--V 5.493794 11.557114 691 (B2)--V 5.931738 12.182117 692 (A1)--V 5.990797 12.286288 693 (B2)--V 6.057807 12.266085 694 (A1)--V 6.058423 12.264780 695 (B1)--V 6.821477 10.209227 696 (A2)--V 6.821562 10.209316 697 (A1)--V 6.883761 10.278998 698 (B2)--V 6.883958 10.279099 699 (A2)--V 6.972004 10.413211 700 (B1)--V 6.988403 10.429681 701 (B1)--V 7.020178 10.469924 702 (A2)--V 7.042600 10.488949 703 (B1)--V 7.058483 10.459221 704 (A2)--V 7.059561 10.464310 705 (B2)--V 7.079193 10.525446 706 (A1)--V 7.079405 10.523855 707 (A1)--V 7.256033 10.688987 708 (B2)--V 7.256621 10.689611 709 (A1)--V 7.301077 10.678916 710 (B2)--V 7.301440 10.679192 711 (A1)--V 7.431784 10.916705 712 (B2)--V 7.450687 10.946403 713 (A1)--V 7.529364 11.019255 714 (B2)--V 7.542863 11.047947 715 (A1)--V 23.709888 60.292371 716 (B2)--V 23.725451 60.296979 717 (A1)--V 23.914350 60.315425 718 (A1)--V 23.945231 60.322457 719 (B2)--V 23.945498 60.322903 720 (A1)--V 23.967128 60.384156 721 (B2)--V 23.980466 60.371518 722 (A1)--V 24.033432 60.376801 723 (B2)--V 24.036644 60.381965 724 (A1)--V 24.046174 60.409003 725 (B2)--V 24.054825 60.405797 726 (A1)--V 24.096166 60.404166 727 (B2)--V 24.098331 60.407558 728 (A1)--V 24.134787 60.473056 729 (B2)--V 24.143232 60.474625 730 (A1)--V 24.183822 60.493751 731 (B2)--V 24.186725 60.493963 732 (A1)--V 24.208615 60.486936 733 (B2)--V 24.209632 60.486391 734 (A1)--V 50.048293 123.675764 735 (B2)--V 50.058154 123.677765 736 (A1)--V 50.058699 123.678401 737 (B2)--V 50.065235 123.673671 Total kinetic energy from orbitals= 1.033054941822D+03 ******************************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: C19H20O4 Storage needed: 1653574 in NPA, 2200423 in NBO ( 104847925 available) GSVD: LWork= 252639 too small for GESVD, short by 336798 words or 336798 for optimal perf. Remove ICRem= 420 ICRemI= 421 L=0 PNAO number 420 atom 18 type 51 NPNAO= 741 due to symmetric orthogonalization 2, value= 0.00D+00. GSVD: LWork= 254177 too small for GESVD, short by 332193 words or 332193 for optimal perf. Remove ICRem= 192 ICRemI= 193 L=0 PNAO number 192 atom 8 type 51 NPNAO= 740 due to symmetric orthogonalization 2, value= 0.00D+00. GSVD: LWork= 255711 too small for GESVD, short by 327600 words or 327600 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.03514 2 C 1 S Val( 2S) 1.11437 -0.27086 3 C 1 S Ryd( 3S) 0.00051 0.76683 4 C 1 S Ryd( 4S) 0.00026 1.06105 5 C 1 S Ryd( 5S) 0.00000 23.27404 6 C 1 px Val( 2p) 1.20476 -0.11201 7 C 1 px Ryd( 4p) 0.00014 0.57936 8 C 1 px Ryd( 3p) 0.00002 0.27063 9 C 1 px Ryd( 5p) 0.00003 2.98311 10 C 1 py Val( 2p) 1.16204 -0.11262 11 C 1 py Ryd( 4p) 0.00171 0.74996 12 C 1 py Ryd( 3p) 0.00031 0.29125 13 C 1 py Ryd( 5p) 0.00007 2.96505 14 C 1 pz Val( 2p) 1.17398 -0.10891 15 C 1 pz Ryd( 4p) 0.00199 0.66666 16 C 1 pz Ryd( 3p) 0.00013 0.36578 17 C 1 pz Ryd( 5p) 0.00003 2.97320 18 C 1 dxy Ryd( 3d) 0.00045 1.29248 19 C 1 dxy Ryd( 4d) 0.00010 2.78137 20 C 1 dxz Ryd( 3d) 0.00150 1.63251 21 C 1 dxz Ryd( 4d) 0.00006 3.12550 22 C 1 dyz Ryd( 3d) 0.00161 1.82624 23 C 1 dyz Ryd( 4d) 0.00010 3.22342 24 C 1 dx2y2 Ryd( 3d) 0.00164 1.70005 25 C 1 dx2y2 Ryd( 4d) 0.00006 3.20432 26 C 1 dz2 Ryd( 3d) 0.00042 1.52938 27 C 1 dz2 Ryd( 4d) 0.00011 3.04257 28 C 2 S Cor( 1S) 1.99928 -10.13610 29 C 2 S Val( 2S) 0.84379 -0.15425 30 C 2 S Ryd( 3S) 0.00408 0.93385 31 C 2 S Ryd( 4S) 0.00016 1.40066 32 C 2 S Ryd( 5S) 0.00004 21.75340 33 C 2 px Val( 2p) 0.73578 -0.11437 34 C 2 px Ryd( 4p) 0.00091 0.71944 35 C 2 px Ryd( 3p) 0.00045 0.36485 36 C 2 px Ryd( 5p) 0.00018 2.54353 37 C 2 py Val( 2p) 1.00329 -0.04946 38 C 2 py Ryd( 4p) 0.00405 1.40009 39 C 2 py Ryd( 3p) 0.00051 0.57263 40 C 2 py Ryd( 5p) 0.00021 2.42186 41 C 2 pz Val( 2p) 0.82173 -0.01449 42 C 2 pz Ryd( 4p) 0.01697 1.13890 43 C 2 pz Ryd( 3p) 0.00040 0.52620 44 C 2 pz Ryd( 5p) 0.00010 2.82496 45 C 2 dxy Ryd( 4d) 0.00048 2.66946 46 C 2 dxy Ryd( 3d) 0.00009 2.39267 47 C 2 dxz Ryd( 4d) 0.00116 2.88546 48 C 2 dxz Ryd( 3d) 0.00006 2.52850 49 C 2 dyz Ryd( 3d) 0.00178 3.36478 50 C 2 dyz Ryd( 4d) 0.00006 3.45129 51 C 2 dx2y2 Ryd( 4d) 0.00027 2.86088 52 C 2 dx2y2 Ryd( 3d) 0.00011 2.82318 53 C 2 dz2 Ryd( 4d) 0.00114 3.40034 54 C 2 dz2 Ryd( 3d) 0.00005 3.02780 55 C 3 S Cor( 1S) 1.99892 -10.04104 56 C 3 S Val( 2S) 0.90461 -0.14783 57 C 3 S Ryd( 3S) 0.00160 0.96955 58 C 3 S Ryd( 4S) 0.00008 1.02084 59 C 3 S Ryd( 5S) 0.00001 22.01637 60 C 3 px Val( 2p) 1.07161 -0.11791 61 C 3 px Ryd( 4p) 0.00097 0.58559 62 C 3 px Ryd( 3p) 0.00029 0.35906 63 C 3 px Ryd( 5p) 0.00002 2.81913 64 C 3 py Val( 2p) 1.09742 -0.08179 65 C 3 py Ryd( 4p) 0.00682 1.24125 66 C 3 py Ryd( 3p) 0.00014 0.79812 67 C 3 py Ryd( 5p) 0.00013 3.55026 68 C 3 pz Val( 2p) 1.09575 -0.07386 69 C 3 pz Ryd( 4p) 0.00536 1.29666 70 C 3 pz Ryd( 3p) 0.00022 0.69030 71 C 3 pz Ryd( 5p) 0.00017 3.60729 72 C 3 dxy Ryd( 3d) 0.00032 1.10946 73 C 3 dxy Ryd( 4d) 0.00018 3.31592 74 C 3 dxz Ryd( 3d) 0.00024 1.16307 75 C 3 dxz Ryd( 4d) 0.00021 3.32167 76 C 3 dyz Ryd( 3d) 0.00061 1.95818 77 C 3 dyz Ryd( 4d) 0.00070 3.77234 78 C 3 dx2y2 Ryd( 3d) 0.00121 1.64404 79 C 3 dx2y2 Ryd( 4d) 0.00023 3.62802 80 C 3 dz2 Ryd( 3d) 0.00123 2.04249 81 C 3 dz2 Ryd( 4d) 0.00056 3.61619 82 C 4 S Cor( 1S) 1.99909 -10.04625 83 C 4 S Val( 2S) 0.93853 -0.17322 84 C 4 S Ryd( 3S) 0.00086 1.73688 85 C 4 S Ryd( 4S) 0.00011 1.94938 86 C 4 S Ryd( 5S) 0.00002 19.86157 87 C 4 px Val( 2p) 0.96602 -0.12484 88 C 4 px Ryd( 4p) 0.00084 0.52301 89 C 4 px Ryd( 3p) 0.00052 0.33029 90 C 4 px Ryd( 5p) 0.00002 2.79251 91 C 4 py Val( 2p) 1.12222 -0.06935 92 C 4 py Ryd( 4p) 0.00358 1.16890 93 C 4 py Ryd( 3p) 0.00036 0.59222 94 C 4 py Ryd( 5p) 0.00012 3.50835 95 C 4 pz Val( 2p) 1.11088 -0.06060 96 C 4 pz Ryd( 4p) 0.00490 1.02691 97 C 4 pz Ryd( 3p) 0.00034 0.61437 98 C 4 pz Ryd( 5p) 0.00012 3.44344 99 C 4 dxy Ryd( 3d) 0.00046 1.40442 100 C 4 dxy Ryd( 4d) 0.00010 2.96573 101 C 4 dxz Ryd( 3d) 0.00031 1.42568 102 C 4 dxz Ryd( 4d) 0.00008 2.99433 103 C 4 dyz Ryd( 3d) 0.00069 2.30268 104 C 4 dyz Ryd( 4d) 0.00081 3.68482 105 C 4 dx2y2 Ryd( 3d) 0.00124 2.01153 106 C 4 dx2y2 Ryd( 4d) 0.00012 3.38668 107 C 4 dz2 Ryd( 3d) 0.00088 2.08244 108 C 4 dz2 Ryd( 4d) 0.00029 3.50311 109 C 5 S Cor( 1S) 1.99905 -10.03951 110 C 5 S Val( 2S) 0.94610 -0.17770 111 C 5 S Ryd( 3S) 0.00155 1.27755 112 C 5 S Ryd( 4S) 0.00005 2.30422 113 C 5 S Ryd( 5S) 0.00001 19.95306 114 C 5 px Val( 2p) 1.04001 -0.12529 115 C 5 px Ryd( 4p) 0.00123 0.53915 116 C 5 px Ryd( 3p) 0.00041 0.41832 117 C 5 px Ryd( 5p) 0.00002 2.66982 118 C 5 py Val( 2p) 1.06995 -0.06708 119 C 5 py Ryd( 4p) 0.00485 1.05069 120 C 5 py Ryd( 3p) 0.00031 0.75713 121 C 5 py Ryd( 5p) 0.00017 3.10895 122 C 5 pz Val( 2p) 1.16942 -0.07628 123 C 5 pz Ryd( 4p) 0.00596 1.21906 124 C 5 pz Ryd( 3p) 0.00020 0.63591 125 C 5 pz Ryd( 5p) 0.00009 3.21841 126 C 5 dxy Ryd( 3d) 0.00014 1.28050 127 C 5 dxy Ryd( 4d) 0.00018 3.18111 128 C 5 dxz Ryd( 3d) 0.00060 1.18026 129 C 5 dxz Ryd( 4d) 0.00003 3.10968 130 C 5 dyz Ryd( 3d) 0.00100 2.17139 131 C 5 dyz Ryd( 4d) 0.00044 3.69559 132 C 5 dx2y2 Ryd( 3d) 0.00148 2.17919 133 C 5 dx2y2 Ryd( 4d) 0.00019 3.51928 134 C 5 dz2 Ryd( 3d) 0.00077 1.74474 135 C 5 dz2 Ryd( 4d) 0.00054 3.61546 136 C 6 S Cor( 1S) 1.99880 -10.12292 137 C 6 S Val( 2S) 0.82777 -0.15068 138 C 6 S Ryd( 3S) 0.00087 1.12958 139 C 6 S Ryd( 4S) 0.00007 9.16125 140 C 6 S Ryd( 5S) 0.00001 12.92811 141 C 6 px Val( 2p) 0.95246 -0.13501 142 C 6 px Ryd( 4p) 0.00054 0.62328 143 C 6 px Ryd( 3p) 0.00030 0.46671 144 C 6 px Ryd( 5p) 0.00006 2.69514 145 C 6 py Val( 2p) 0.79613 -0.04756 146 C 6 py Ryd( 4p) 0.00641 1.26468 147 C 6 py Ryd( 3p) 0.00014 0.90235 148 C 6 py Ryd( 5p) 0.00008 3.26461 149 C 6 pz Val( 2p) 1.05245 -0.07263 150 C 6 pz Ryd( 4p) 0.00615 1.32594 151 C 6 pz Ryd( 3p) 0.00020 0.73435 152 C 6 pz Ryd( 5p) 0.00016 3.01244 153 C 6 dxy Ryd( 3d) 0.00133 2.01601 154 C 6 dxy Ryd( 4d) 0.00010 2.55170 155 C 6 dxz Ryd( 3d) 0.00045 1.95714 156 C 6 dxz Ryd( 4d) 0.00010 2.60508 157 C 6 dyz Ryd( 3d) 0.00088 2.72806 158 C 6 dyz Ryd( 4d) 0.00066 3.68045 159 C 6 dx2y2 Ryd( 3d) 0.00106 2.29379 160 C 6 dx2y2 Ryd( 4d) 0.00040 3.09822 161 C 6 dz2 Ryd( 3d) 0.00080 2.69098 162 C 6 dz2 Ryd( 4d) 0.00077 3.35365 163 C 7 S Cor( 1S) 1.99906 -10.04323 164 C 7 S Val( 2S) 0.94761 -0.18103 165 C 7 S Ryd( 3S) 0.00191 0.91777 166 C 7 S Ryd( 4S) 0.00008 0.97333 167 C 7 S Ryd( 5S) 0.00003 22.09613 168 C 7 px Val( 2p) 1.07234 -0.13168 169 C 7 px Ryd( 4p) 0.00187 0.49048 170 C 7 px Ryd( 3p) 0.00064 0.43209 171 C 7 px Ryd( 5p) 0.00002 2.74088 172 C 7 py Val( 2p) 1.14586 -0.08327 173 C 7 py Ryd( 4p) 0.00402 1.03298 174 C 7 py Ryd( 3p) 0.00039 0.85094 175 C 7 py Ryd( 5p) 0.00012 3.33613 176 C 7 pz Val( 2p) 1.11332 -0.07381 177 C 7 pz Ryd( 4p) 0.00405 1.10676 178 C 7 pz Ryd( 3p) 0.00031 0.89105 179 C 7 pz Ryd( 5p) 0.00014 3.24736 180 C 7 dxy Ryd( 3d) 0.00031 1.30332 181 C 7 dxy Ryd( 4d) 0.00011 3.08055 182 C 7 dxz Ryd( 3d) 0.00046 1.32587 183 C 7 dxz Ryd( 4d) 0.00004 3.08550 184 C 7 dyz Ryd( 3d) 0.00068 2.11479 185 C 7 dyz Ryd( 4d) 0.00083 3.68103 186 C 7 dx2y2 Ryd( 3d) 0.00118 1.75752 187 C 7 dx2y2 Ryd( 4d) 0.00012 3.41850 188 C 7 dz2 Ryd( 3d) 0.00115 2.17624 189 C 7 dz2 Ryd( 4d) 0.00026 3.58819 190 C 8 S Cor( 1S) 1.99890 -10.04333 191 C 8 S Val( 2S) 0.92851 -0.17557 192 C 8 S Ryd( 3S) 0.00039 1.00110 193 C 8 S Ryd( 4S) 0.00004 22.03526 194 C 8 px Val( 2p) 0.92483 -0.11648 195 C 8 px Ryd( 4p) 0.00055 0.52459 196 C 8 px Ryd( 3p) 0.00052 0.31822 197 C 8 px Ryd( 5p) 0.00002 2.80447 198 C 8 py Val( 2p) 1.05625 -0.05234 199 C 8 py Ryd( 4p) 0.00456 1.01881 200 C 8 py Ryd( 3p) 0.00031 0.72531 201 C 8 py Ryd( 5p) 0.00018 3.51841 202 C 8 pz Val( 2p) 1.18077 -0.06760 203 C 8 pz Ryd( 4p) 0.00792 0.96537 204 C 8 pz Ryd( 3p) 0.00018 0.53731 205 C 8 pz Ryd( 5p) 0.00007 3.55123 206 C 8 dxy Ryd( 3d) 0.00018 1.17418 207 C 8 dxy Ryd( 4d) 0.00026 3.31358 208 C 8 dxz Ryd( 3d) 0.00043 1.05120 209 C 8 dxz Ryd( 4d) 0.00006 3.24361 210 C 8 dyz Ryd( 3d) 0.00083 2.01034 211 C 8 dyz Ryd( 4d) 0.00050 3.74555 212 C 8 dx2y2 Ryd( 3d) 0.00306 1.51693 213 C 8 dx2y2 Ryd( 4d) 0.00018 3.51755 214 C 8 dz2 Ryd( 3d) 0.00100 1.70278 215 C 8 dz2 Ryd( 4d) 0.00058 3.74085 216 H 9 S Val( 1S) 0.76794 0.05995 217 H 9 S Ryd( 2S) 0.00110 1.50549 218 H 9 S Ryd( 3S) 0.00014 1.65064 219 H 9 px Ryd( 2p) 0.00018 1.92993 220 H 9 py Ryd( 2p) 0.00010 2.63747 221 H 9 pz Ryd( 2p) 0.00037 2.90908 222 H 10 S Val( 1S) 0.78568 0.02983 223 H 10 S Ryd( 2S) 0.00077 1.19175 224 H 10 S Ryd( 3S) 0.00016 1.80774 225 H 10 px Ryd( 2p) 0.00025 1.94674 226 H 10 py Ryd( 2p) 0.00021 2.78230 227 H 10 pz Ryd( 2p) 0.00024 2.76966 228 O 11 S Cor( 1S) 1.99969 -18.97100 229 O 11 S Val( 2S) 1.58809 -0.88736 230 O 11 S Ryd( 3S) 0.00396 1.34458 231 O 11 S Ryd( 4S) 0.00003 1.43961 232 O 11 S Ryd( 5S) 0.00000 49.26570 233 O 11 px Val( 2p) 1.83348 -0.33498 234 O 11 px Ryd( 3p) 0.00323 0.53503 235 O 11 px Ryd( 4p) 0.00072 0.81590 236 O 11 px Ryd( 5p) 0.00001 4.93486 237 O 11 py Val( 2p) 1.37666 -0.33141 238 O 11 py Ryd( 4p) 0.00241 1.36092 239 O 11 py Ryd( 3p) 0.00098 1.17440 240 O 11 py Ryd( 5p) 0.00005 4.68623 241 O 11 pz Val( 2p) 1.72462 -0.35170 242 O 11 pz Ryd( 3p) 0.00439 0.75851 243 O 11 pz Ryd( 4p) 0.00063 0.98166 244 O 11 pz Ryd( 5p) 0.00009 5.02319 245 O 11 dxy Ryd( 3d) 0.00030 1.78766 246 O 11 dxy Ryd( 4d) 0.00006 6.92424 247 O 11 dxz Ryd( 3d) 0.00205 1.72917 248 O 11 dxz Ryd( 4d) 0.00002 6.87509 249 O 11 dyz Ryd( 3d) 0.00352 2.29313 250 O 11 dyz Ryd( 4d) 0.00005 7.16969 251 O 11 dx2y2 Ryd( 3d) 0.00165 1.94881 252 O 11 dx2y2 Ryd( 4d) 0.00004 6.99520 253 O 11 dz2 Ryd( 3d) 0.00267 1.93461 254 O 11 dz2 Ryd( 4d) 0.00006 7.02171 255 C 12 S Cor( 1S) 1.99914 -10.12659 256 C 12 S Val( 2S) 1.00944 -0.26894 257 C 12 S Ryd( 3S) 0.00331 0.99881 258 C 12 S Ryd( 4S) 0.00015 1.68868 259 C 12 S Ryd( 5S) 0.00001 22.61229 260 C 12 px Val( 2p) 1.18207 -0.12875 261 C 12 px Ryd( 4p) 0.00131 0.74356 262 C 12 px Ryd( 3p) 0.00071 0.57752 263 C 12 px Ryd( 5p) 0.00011 2.77881 264 C 12 py Val( 2p) 0.82924 -0.10452 265 C 12 py Ryd( 4p) 0.00230 1.00506 266 C 12 py Ryd( 3p) 0.00033 0.87458 267 C 12 py Ryd( 5p) 0.00012 2.91284 268 C 12 pz Val( 2p) 0.98218 -0.11705 269 C 12 pz Ryd( 3p) 0.00270 0.73718 270 C 12 pz Ryd( 4p) 0.00020 0.75997 271 C 12 pz Ryd( 5p) 0.00017 2.85842 272 C 12 dxy Ryd( 3d) 0.00080 1.79512 273 C 12 dxy Ryd( 4d) 0.00019 2.45262 274 C 12 dxz Ryd( 3d) 0.00167 2.01569 275 C 12 dxz Ryd( 4d) 0.00010 2.92720 276 C 12 dyz Ryd( 3d) 0.00142 2.27312 277 C 12 dyz Ryd( 4d) 0.00016 3.31112 278 C 12 dx2y2 Ryd( 3d) 0.00203 2.10902 279 C 12 dx2y2 Ryd( 4d) 0.00007 3.15030 280 C 12 dz2 Ryd( 3d) 0.00021 1.93021 281 C 12 dz2 Ryd( 4d) 0.00024 2.81866 282 C 13 S Cor( 1S) 1.99926 -10.05644 283 C 13 S Val( 2S) 1.03818 -0.26669 284 C 13 S Ryd( 3S) 0.00184 1.01417 285 C 13 S Ryd( 4S) 0.00012 2.05142 286 C 13 S Ryd( 5S) 0.00000 22.04116 287 C 13 px Val( 2p) 1.21742 -0.11714 288 C 13 px Ryd( 4p) 0.00237 0.69465 289 C 13 px Ryd( 3p) 0.00018 0.32625 290 C 13 px Ryd( 5p) 0.00005 3.18637 291 C 13 py Val( 2p) 1.01397 -0.11008 292 C 13 py Ryd( 3p) 0.00387 0.80898 293 C 13 py Ryd( 4p) 0.00016 0.85055 294 C 13 py Ryd( 5p) 0.00015 3.07466 295 C 13 pz Val( 2p) 1.12466 -0.11983 296 C 13 pz Ryd( 4p) 0.00223 0.61282 297 C 13 pz Ryd( 3p) 0.00012 0.48940 298 C 13 pz Ryd( 5p) 0.00010 3.06985 299 C 13 dxy Ryd( 3d) 0.00006 1.51603 300 C 13 dxy Ryd( 4d) 0.00023 2.76232 301 C 13 dxz Ryd( 3d) 0.00141 1.69232 302 C 13 dxz Ryd( 4d) 0.00011 3.25898 303 C 13 dyz Ryd( 3d) 0.00128 1.92767 304 C 13 dyz Ryd( 4d) 0.00013 3.45179 305 C 13 dx2y2 Ryd( 3d) 0.00129 1.81204 306 C 13 dx2y2 Ryd( 4d) 0.00016 3.34195 307 C 13 dz2 Ryd( 3d) 0.00022 1.55049 308 C 13 dz2 Ryd( 4d) 0.00040 2.95019 309 C 14 S Cor( 1S) 1.99914 -10.12659 310 C 14 S Val( 2S) 1.00944 -0.26894 311 C 14 S Ryd( 3S) 0.00331 0.99881 312 C 14 S Ryd( 4S) 0.00015 1.68868 313 C 14 S Ryd( 5S) 0.00001 22.61229 314 C 14 px Val( 2p) 1.18207 -0.12875 315 C 14 px Ryd( 4p) 0.00131 0.74356 316 C 14 px Ryd( 3p) 0.00071 0.57752 317 C 14 px Ryd( 5p) 0.00011 2.77881 318 C 14 py Val( 2p) 0.82924 -0.10452 319 C 14 py Ryd( 4p) 0.00230 1.00506 320 C 14 py Ryd( 3p) 0.00033 0.87458 321 C 14 py Ryd( 5p) 0.00012 2.91284 322 C 14 pz Val( 2p) 0.98218 -0.11705 323 C 14 pz Ryd( 3p) 0.00270 0.73718 324 C 14 pz Ryd( 4p) 0.00020 0.75997 325 C 14 pz Ryd( 5p) 0.00017 2.85842 326 C 14 dxy Ryd( 3d) 0.00080 1.79512 327 C 14 dxy Ryd( 4d) 0.00019 2.45262 328 C 14 dxz Ryd( 3d) 0.00167 2.01569 329 C 14 dxz Ryd( 4d) 0.00010 2.92720 330 C 14 dyz Ryd( 3d) 0.00142 2.27312 331 C 14 dyz Ryd( 4d) 0.00016 3.31112 332 C 14 dx2y2 Ryd( 3d) 0.00203 2.10902 333 C 14 dx2y2 Ryd( 4d) 0.00007 3.15030 334 C 14 dz2 Ryd( 3d) 0.00021 1.93021 335 C 14 dz2 Ryd( 4d) 0.00024 2.81866 336 O 15 S Cor( 1S) 1.99969 -18.97100 337 O 15 S Val( 2S) 1.58809 -0.88736 338 O 15 S Ryd( 3S) 0.00396 1.34458 339 O 15 S Ryd( 4S) 0.00003 1.43961 340 O 15 S Ryd( 5S) 0.00000 49.26570 341 O 15 px Val( 2p) 1.83348 -0.33498 342 O 15 px Ryd( 3p) 0.00323 0.53503 343 O 15 px Ryd( 4p) 0.00072 0.81590 344 O 15 px Ryd( 5p) 0.00001 4.93486 345 O 15 py Val( 2p) 1.37666 -0.33141 346 O 15 py Ryd( 4p) 0.00241 1.36092 347 O 15 py Ryd( 3p) 0.00098 1.17440 348 O 15 py Ryd( 5p) 0.00005 4.68623 349 O 15 pz Val( 2p) 1.72462 -0.35170 350 O 15 pz Ryd( 3p) 0.00439 0.75851 351 O 15 pz Ryd( 4p) 0.00063 0.98166 352 O 15 pz Ryd( 5p) 0.00009 5.02319 353 O 15 dxy Ryd( 3d) 0.00030 1.78766 354 O 15 dxy Ryd( 4d) 0.00006 6.92424 355 O 15 dxz Ryd( 3d) 0.00205 1.72917 356 O 15 dxz Ryd( 4d) 0.00002 6.87509 357 O 15 dyz Ryd( 3d) 0.00352 2.29313 358 O 15 dyz Ryd( 4d) 0.00005 7.16969 359 O 15 dx2y2 Ryd( 3d) 0.00165 1.94881 360 O 15 dx2y2 Ryd( 4d) 0.00004 6.99520 361 O 15 dz2 Ryd( 3d) 0.00267 1.93461 362 O 15 dz2 Ryd( 4d) 0.00006 7.02171 363 C 16 S Cor( 1S) 1.99880 -10.12292 364 C 16 S Val( 2S) 0.82777 -0.15068 365 C 16 S Ryd( 3S) 0.00087 1.12958 366 C 16 S Ryd( 4S) 0.00007 9.16124 367 C 16 S Ryd( 5S) 0.00001 12.92811 368 C 16 px Val( 2p) 0.95246 -0.13501 369 C 16 px Ryd( 4p) 0.00054 0.62328 370 C 16 px Ryd( 3p) 0.00030 0.46671 371 C 16 px Ryd( 5p) 0.00006 2.69514 372 C 16 py Val( 2p) 0.79613 -0.04756 373 C 16 py Ryd( 4p) 0.00641 1.26468 374 C 16 py Ryd( 3p) 0.00014 0.90235 375 C 16 py Ryd( 5p) 0.00008 3.26461 376 C 16 pz Val( 2p) 1.05245 -0.07263 377 C 16 pz Ryd( 4p) 0.00615 1.32594 378 C 16 pz Ryd( 3p) 0.00020 0.73435 379 C 16 pz Ryd( 5p) 0.00016 3.01244 380 C 16 dxy Ryd( 3d) 0.00133 2.01601 381 C 16 dxy Ryd( 4d) 0.00010 2.55170 382 C 16 dxz Ryd( 3d) 0.00045 1.95714 383 C 16 dxz Ryd( 4d) 0.00010 2.60508 384 C 16 dyz Ryd( 3d) 0.00088 2.72806 385 C 16 dyz Ryd( 4d) 0.00066 3.68045 386 C 16 dx2y2 Ryd( 3d) 0.00106 2.29379 387 C 16 dx2y2 Ryd( 4d) 0.00040 3.09822 388 C 16 dz2 Ryd( 3d) 0.00080 2.69098 389 C 16 dz2 Ryd( 4d) 0.00077 3.35365 390 C 17 S Cor( 1S) 1.99906 -10.04323 391 C 17 S Val( 2S) 0.94761 -0.18103 392 C 17 S Ryd( 3S) 0.00191 0.91777 393 C 17 S Ryd( 4S) 0.00008 0.97333 394 C 17 S Ryd( 5S) 0.00003 22.09613 395 C 17 px Val( 2p) 1.07234 -0.13168 396 C 17 px Ryd( 4p) 0.00187 0.49048 397 C 17 px Ryd( 3p) 0.00064 0.43209 398 C 17 px Ryd( 5p) 0.00002 2.74088 399 C 17 py Val( 2p) 1.14586 -0.08327 400 C 17 py Ryd( 4p) 0.00402 1.03298 401 C 17 py Ryd( 3p) 0.00039 0.85094 402 C 17 py Ryd( 5p) 0.00012 3.33613 403 C 17 pz Val( 2p) 1.11332 -0.07381 404 C 17 pz Ryd( 4p) 0.00405 1.10676 405 C 17 pz Ryd( 3p) 0.00031 0.89105 406 C 17 pz Ryd( 5p) 0.00014 3.24736 407 C 17 dxy Ryd( 3d) 0.00031 1.30332 408 C 17 dxy Ryd( 4d) 0.00011 3.08055 409 C 17 dxz Ryd( 3d) 0.00046 1.32587 410 C 17 dxz Ryd( 4d) 0.00004 3.08550 411 C 17 dyz Ryd( 3d) 0.00068 2.11479 412 C 17 dyz Ryd( 4d) 0.00083 3.68103 413 C 17 dx2y2 Ryd( 3d) 0.00118 1.75752 414 C 17 dx2y2 Ryd( 4d) 0.00012 3.41850 415 C 17 dz2 Ryd( 3d) 0.00115 2.17624 416 C 17 dz2 Ryd( 4d) 0.00026 3.58819 417 C 18 S Cor( 1S) 1.99890 -10.04333 418 C 18 S Val( 2S) 0.92851 -0.17557 419 C 18 S Ryd( 3S) 0.00039 1.00110 420 C 18 S Ryd( 4S) 0.00004 22.03526 421 C 18 px Val( 2p) 0.92483 -0.11648 422 C 18 px Ryd( 4p) 0.00055 0.52459 423 C 18 px Ryd( 3p) 0.00052 0.31822 424 C 18 px Ryd( 5p) 0.00002 2.80447 425 C 18 py Val( 2p) 1.05625 -0.05234 426 C 18 py Ryd( 4p) 0.00456 1.01881 427 C 18 py Ryd( 3p) 0.00031 0.72531 428 C 18 py Ryd( 5p) 0.00018 3.51841 429 C 18 pz Val( 2p) 1.18077 -0.06760 430 C 18 pz Ryd( 4p) 0.00792 0.96537 431 C 18 pz Ryd( 3p) 0.00018 0.53731 432 C 18 pz Ryd( 5p) 0.00007 3.55123 433 C 18 dxy Ryd( 3d) 0.00018 1.17418 434 C 18 dxy Ryd( 4d) 0.00026 3.31358 435 C 18 dxz Ryd( 3d) 0.00043 1.05120 436 C 18 dxz Ryd( 4d) 0.00006 3.24361 437 C 18 dyz Ryd( 3d) 0.00083 2.01034 438 C 18 dyz Ryd( 4d) 0.00050 3.74555 439 C 18 dx2y2 Ryd( 3d) 0.00306 1.51693 440 C 18 dx2y2 Ryd( 4d) 0.00018 3.51755 441 C 18 dz2 Ryd( 3d) 0.00100 1.70278 442 C 18 dz2 Ryd( 4d) 0.00058 3.74085 443 C 19 S Cor( 1S) 1.99892 -10.04104 444 C 19 S Val( 2S) 0.90461 -0.14783 445 C 19 S Ryd( 3S) 0.00160 0.96955 446 C 19 S Ryd( 4S) 0.00008 1.02084 447 C 19 S Ryd( 5S) 0.00001 22.01637 448 C 19 px Val( 2p) 1.07161 -0.11791 449 C 19 px Ryd( 4p) 0.00097 0.58559 450 C 19 px Ryd( 3p) 0.00029 0.35906 451 C 19 px Ryd( 5p) 0.00002 2.81913 452 C 19 py Val( 2p) 1.09742 -0.08179 453 C 19 py Ryd( 4p) 0.00682 1.24125 454 C 19 py Ryd( 3p) 0.00014 0.79812 455 C 19 py Ryd( 5p) 0.00013 3.55026 456 C 19 pz Val( 2p) 1.09575 -0.07386 457 C 19 pz Ryd( 4p) 0.00536 1.29666 458 C 19 pz Ryd( 3p) 0.00022 0.69030 459 C 19 pz Ryd( 5p) 0.00017 3.60729 460 C 19 dxy Ryd( 3d) 0.00032 1.10946 461 C 19 dxy Ryd( 4d) 0.00018 3.31592 462 C 19 dxz Ryd( 3d) 0.00024 1.16307 463 C 19 dxz Ryd( 4d) 0.00021 3.32167 464 C 19 dyz Ryd( 3d) 0.00061 1.95818 465 C 19 dyz Ryd( 4d) 0.00070 3.77234 466 C 19 dx2y2 Ryd( 3d) 0.00121 1.64404 467 C 19 dx2y2 Ryd( 4d) 0.00023 3.62802 468 C 19 dz2 Ryd( 3d) 0.00123 2.04249 469 C 19 dz2 Ryd( 4d) 0.00056 3.61619 470 C 20 S Cor( 1S) 1.99909 -10.04625 471 C 20 S Val( 2S) 0.93853 -0.17322 472 C 20 S Ryd( 3S) 0.00086 1.73688 473 C 20 S Ryd( 4S) 0.00011 1.94938 474 C 20 S Ryd( 5S) 0.00002 19.86156 475 C 20 px Val( 2p) 0.96602 -0.12484 476 C 20 px Ryd( 4p) 0.00084 0.52301 477 C 20 px Ryd( 3p) 0.00052 0.33029 478 C 20 px Ryd( 5p) 0.00002 2.79251 479 C 20 py Val( 2p) 1.12222 -0.06935 480 C 20 py Ryd( 4p) 0.00358 1.16890 481 C 20 py Ryd( 3p) 0.00036 0.59222 482 C 20 py Ryd( 5p) 0.00012 3.50835 483 C 20 pz Val( 2p) 1.11088 -0.06060 484 C 20 pz Ryd( 4p) 0.00490 1.02691 485 C 20 pz Ryd( 3p) 0.00034 0.61437 486 C 20 pz Ryd( 5p) 0.00012 3.44344 487 C 20 dxy Ryd( 3d) 0.00046 1.40442 488 C 20 dxy Ryd( 4d) 0.00010 2.96573 489 C 20 dxz Ryd( 3d) 0.00031 1.42568 490 C 20 dxz Ryd( 4d) 0.00008 2.99433 491 C 20 dyz Ryd( 3d) 0.00069 2.30268 492 C 20 dyz Ryd( 4d) 0.00081 3.68482 493 C 20 dx2y2 Ryd( 3d) 0.00124 2.01153 494 C 20 dx2y2 Ryd( 4d) 0.00012 3.38668 495 C 20 dz2 Ryd( 3d) 0.00088 2.08244 496 C 20 dz2 Ryd( 4d) 0.00029 3.50311 497 C 21 S Cor( 1S) 1.99905 -10.03951 498 C 21 S Val( 2S) 0.94610 -0.17770 499 C 21 S Ryd( 3S) 0.00155 1.27755 500 C 21 S Ryd( 4S) 0.00005 2.30424 501 C 21 S Ryd( 5S) 0.00001 19.95304 502 C 21 px Val( 2p) 1.04001 -0.12529 503 C 21 px Ryd( 4p) 0.00123 0.53915 504 C 21 px Ryd( 3p) 0.00041 0.41832 505 C 21 px Ryd( 5p) 0.00002 2.66982 506 C 21 py Val( 2p) 1.06995 -0.06708 507 C 21 py Ryd( 4p) 0.00485 1.05069 508 C 21 py Ryd( 3p) 0.00031 0.75713 509 C 21 py Ryd( 5p) 0.00017 3.10895 510 C 21 pz Val( 2p) 1.16942 -0.07628 511 C 21 pz Ryd( 4p) 0.00596 1.21906 512 C 21 pz Ryd( 3p) 0.00020 0.63591 513 C 21 pz Ryd( 5p) 0.00009 3.21841 514 C 21 dxy Ryd( 3d) 0.00014 1.28050 515 C 21 dxy Ryd( 4d) 0.00018 3.18111 516 C 21 dxz Ryd( 3d) 0.00060 1.18026 517 C 21 dxz Ryd( 4d) 0.00003 3.10968 518 C 21 dyz Ryd( 3d) 0.00100 2.17139 519 C 21 dyz Ryd( 4d) 0.00044 3.69559 520 C 21 dx2y2 Ryd( 3d) 0.00148 2.17919 521 C 21 dx2y2 Ryd( 4d) 0.00019 3.51928 522 C 21 dz2 Ryd( 3d) 0.00077 1.74474 523 C 21 dz2 Ryd( 4d) 0.00054 3.61546 524 H 22 S Val( 1S) 0.77809 0.03676 525 H 22 S Ryd( 2S) 0.00086 1.43492 526 H 22 S Ryd( 3S) 0.00012 1.63591 527 H 22 px Ryd( 2p) 0.00022 1.94776 528 H 22 py Ryd( 2p) 0.00007 2.64550 529 H 22 pz Ryd( 2p) 0.00040 2.88527 530 H 23 S Val( 1S) 0.78922 0.03499 531 H 23 S Ryd( 2S) 0.00055 1.24082 532 H 23 S Ryd( 3S) 0.00016 1.80633 533 H 23 px Ryd( 2p) 0.00021 1.91450 534 H 23 py Ryd( 2p) 0.00021 2.77710 535 H 23 pz Ryd( 2p) 0.00026 2.76653 536 C 24 S Cor( 1S) 1.99928 -10.13610 537 C 24 S Val( 2S) 0.84379 -0.15425 538 C 24 S Ryd( 3S) 0.00408 0.93385 539 C 24 S Ryd( 4S) 0.00016 1.40066 540 C 24 S Ryd( 5S) 0.00004 21.75340 541 C 24 px Val( 2p) 0.73578 -0.11437 542 C 24 px Ryd( 4p) 0.00091 0.71944 543 C 24 px Ryd( 3p) 0.00045 0.36485 544 C 24 px Ryd( 5p) 0.00018 2.54353 545 C 24 py Val( 2p) 1.00329 -0.04946 546 C 24 py Ryd( 4p) 0.00405 1.40009 547 C 24 py Ryd( 3p) 0.00051 0.57263 548 C 24 py Ryd( 5p) 0.00021 2.42186 549 C 24 pz Val( 2p) 0.82173 -0.01449 550 C 24 pz Ryd( 4p) 0.01697 1.13890 551 C 24 pz Ryd( 3p) 0.00040 0.52620 552 C 24 pz Ryd( 5p) 0.00010 2.82496 553 C 24 dxy Ryd( 4d) 0.00048 2.66946 554 C 24 dxy Ryd( 3d) 0.00009 2.39267 555 C 24 dxz Ryd( 4d) 0.00116 2.88546 556 C 24 dxz Ryd( 3d) 0.00006 2.52850 557 C 24 dyz Ryd( 3d) 0.00178 3.36478 558 C 24 dyz Ryd( 4d) 0.00006 3.45129 559 C 24 dx2y2 Ryd( 4d) 0.00027 2.86088 560 C 24 dx2y2 Ryd( 3d) 0.00011 2.82318 561 C 24 dz2 Ryd( 4d) 0.00114 3.40034 562 C 24 dz2 Ryd( 3d) 0.00005 3.02780 563 C 25 S Cor( 1S) 1.99928 -10.03514 564 C 25 S Val( 2S) 1.11437 -0.27086 565 C 25 S Ryd( 3S) 0.00051 0.76683 566 C 25 S Ryd( 4S) 0.00026 1.06105 567 C 25 S Ryd( 5S) 0.00000 23.27404 568 C 25 px Val( 2p) 1.20476 -0.11201 569 C 25 px Ryd( 4p) 0.00014 0.57936 570 C 25 px Ryd( 3p) 0.00002 0.27063 571 C 25 px Ryd( 5p) 0.00003 2.98311 572 C 25 py Val( 2p) 1.16204 -0.11262 573 C 25 py Ryd( 4p) 0.00171 0.74996 574 C 25 py Ryd( 3p) 0.00031 0.29125 575 C 25 py Ryd( 5p) 0.00007 2.96505 576 C 25 pz Val( 2p) 1.17398 -0.10891 577 C 25 pz Ryd( 4p) 0.00199 0.66666 578 C 25 pz Ryd( 3p) 0.00013 0.36578 579 C 25 pz Ryd( 5p) 0.00003 2.97320 580 C 25 dxy Ryd( 3d) 0.00045 1.29248 581 C 25 dxy Ryd( 4d) 0.00010 2.78137 582 C 25 dxz Ryd( 3d) 0.00150 1.63251 583 C 25 dxz Ryd( 4d) 0.00006 3.12550 584 C 25 dyz Ryd( 3d) 0.00161 1.82624 585 C 25 dyz Ryd( 4d) 0.00010 3.22342 586 C 25 dx2y2 Ryd( 3d) 0.00164 1.70005 587 C 25 dx2y2 Ryd( 4d) 0.00006 3.20432 588 C 25 dz2 Ryd( 3d) 0.00042 1.52938 589 C 25 dz2 Ryd( 4d) 0.00011 3.04257 590 H 26 S Val( 1S) 0.77039 0.04031 591 H 26 S Ryd( 2S) 0.00143 0.94624 592 H 26 S Ryd( 3S) 0.00010 1.83326 593 H 26 px Ryd( 2p) 0.00011 1.89652 594 H 26 py Ryd( 2p) 0.00021 2.68109 595 H 26 pz Ryd( 2p) 0.00015 2.19197 596 H 27 S Val( 1S) 0.78042 0.01575 597 H 27 S Ryd( 2S) 0.00088 0.65360 598 H 27 S Ryd( 3S) 0.00009 2.16573 599 H 27 px Ryd( 2p) 0.00018 2.50246 600 H 27 py Ryd( 2p) 0.00013 1.97935 601 H 27 pz Ryd( 2p) 0.00015 2.25892 602 H 28 S Val( 1S) 0.78042 0.01575 603 H 28 S Ryd( 2S) 0.00088 0.65360 604 H 28 S Ryd( 3S) 0.00009 2.16573 605 H 28 px Ryd( 2p) 0.00018 2.50246 606 H 28 py Ryd( 2p) 0.00013 1.97935 607 H 28 pz Ryd( 2p) 0.00015 2.25892 608 O 29 S Cor( 1S) 1.99976 -18.84199 609 O 29 S Val( 2S) 1.69372 -0.88487 610 O 29 S Ryd( 4S) 0.00068 1.78323 611 O 29 S Ryd( 3S) 0.00012 1.22330 612 O 29 S Ryd( 5S) 0.00000 49.52890 613 O 29 px Val( 2p) 1.37936 -0.24617 614 O 29 px Ryd( 3p) 0.00096 0.56326 615 O 29 px Ryd( 4p) 0.00004 0.99556 616 O 29 px Ryd( 5p) 0.00001 4.93467 617 O 29 py Val( 2p) 1.87657 -0.26189 618 O 29 py Ryd( 3p) 0.00492 0.85237 619 O 29 py Ryd( 4p) 0.00006 1.13914 620 O 29 py Ryd( 5p) 0.00001 5.10639 621 O 29 pz Val( 2p) 1.59842 -0.30087 622 O 29 pz Ryd( 3p) 0.00094 0.63704 623 O 29 pz Ryd( 4p) 0.00009 1.39435 624 O 29 pz Ryd( 5p) 0.00006 5.40219 625 O 29 dxy Ryd( 3d) 0.00028 1.51297 626 O 29 dxy Ryd( 4d) 0.00000 6.74702 627 O 29 dxz Ryd( 3d) 0.00519 1.62265 628 O 29 dxz Ryd( 4d) 0.00002 6.87808 629 O 29 dyz Ryd( 3d) 0.00541 1.89834 630 O 29 dyz Ryd( 4d) 0.00007 7.02356 631 O 29 dx2y2 Ryd( 3d) 0.00032 1.58695 632 O 29 dx2y2 Ryd( 4d) 0.00001 6.80899 633 O 29 dz2 Ryd( 3d) 0.00772 2.15107 634 O 29 dz2 Ryd( 4d) 0.00004 7.07582 635 H 30 S Val( 1S) 0.76794 0.05995 636 H 30 S Ryd( 2S) 0.00110 1.50549 637 H 30 S Ryd( 3S) 0.00014 1.65064 638 H 30 px Ryd( 2p) 0.00018 1.92993 639 H 30 py Ryd( 2p) 0.00010 2.63747 640 H 30 pz Ryd( 2p) 0.00037 2.90908 641 H 31 S Val( 1S) 0.78568 0.02983 642 H 31 S Ryd( 2S) 0.00077 1.19175 643 H 31 S Ryd( 3S) 0.00016 1.80774 644 H 31 px Ryd( 2p) 0.00025 1.94674 645 H 31 py Ryd( 2p) 0.00021 2.78230 646 H 31 pz Ryd( 2p) 0.00024 2.76966 647 H 32 S Val( 1S) 0.82425 -0.01423 648 H 32 S Ryd( 2S) 0.00181 0.70716 649 H 32 S Ryd( 3S) 0.00024 2.26232 650 H 32 px Ryd( 2p) 0.00023 2.56235 651 H 32 py Ryd( 2p) 0.00016 2.29662 652 H 32 pz Ryd( 2p) 0.00020 2.46545 653 H 33 S Val( 1S) 0.82425 -0.01423 654 H 33 S Ryd( 2S) 0.00181 0.70716 655 H 33 S Ryd( 3S) 0.00024 2.26232 656 H 33 px Ryd( 2p) 0.00023 2.56235 657 H 33 py Ryd( 2p) 0.00016 2.29662 658 H 33 pz Ryd( 2p) 0.00020 2.46545 659 H 34 S Val( 1S) 0.78304 0.01912 660 H 34 S Ryd( 2S) 0.00141 1.27749 661 H 34 S Ryd( 3S) 0.00031 1.66012 662 H 34 px Ryd( 2p) 0.00023 2.54964 663 H 34 py Ryd( 2p) 0.00015 2.26704 664 H 34 pz Ryd( 2p) 0.00019 2.44418 665 H 35 S Val( 1S) 0.78304 0.01912 666 H 35 S Ryd( 2S) 0.00141 1.27749 667 H 35 S Ryd( 3S) 0.00031 1.66012 668 H 35 px Ryd( 2p) 0.00023 2.54964 669 H 35 py Ryd( 2p) 0.00015 2.26704 670 H 35 pz Ryd( 2p) 0.00019 2.44418 671 H 36 S Val( 1S) 0.82425 -0.01423 672 H 36 S Ryd( 2S) 0.00181 0.70716 673 H 36 S Ryd( 3S) 0.00024 2.26232 674 H 36 px Ryd( 2p) 0.00023 2.56235 675 H 36 py Ryd( 2p) 0.00016 2.29662 676 H 36 pz Ryd( 2p) 0.00020 2.46545 677 H 37 S Val( 1S) 0.82425 -0.01423 678 H 37 S Ryd( 2S) 0.00181 0.70716 679 H 37 S Ryd( 3S) 0.00024 2.26232 680 H 37 px Ryd( 2p) 0.00023 2.56235 681 H 37 py Ryd( 2p) 0.00016 2.29662 682 H 37 pz Ryd( 2p) 0.00020 2.46545 683 H 38 S Val( 1S) 0.77809 0.03676 684 H 38 S Ryd( 2S) 0.00086 1.43492 685 H 38 S Ryd( 3S) 0.00012 1.63591 686 H 38 px Ryd( 2p) 0.00022 1.94776 687 H 38 py Ryd( 2p) 0.00007 2.64550 688 H 38 pz Ryd( 2p) 0.00040 2.88527 689 H 39 S Val( 1S) 0.78922 0.03499 690 H 39 S Ryd( 2S) 0.00055 1.24082 691 H 39 S Ryd( 3S) 0.00016 1.80633 692 H 39 px Ryd( 2p) 0.00021 1.91450 693 H 39 py Ryd( 2p) 0.00021 2.77710 694 H 39 pz Ryd( 2p) 0.00026 2.76653 695 O 40 S Cor( 1S) 1.99976 -18.84199 696 O 40 S Val( 2S) 1.69372 -0.88487 697 O 40 S Ryd( 4S) 0.00068 1.78323 698 O 40 S Ryd( 3S) 0.00012 1.22330 699 O 40 S Ryd( 5S) 0.00000 49.52890 700 O 40 px Val( 2p) 1.37936 -0.24617 701 O 40 px Ryd( 3p) 0.00096 0.56326 702 O 40 px Ryd( 4p) 0.00004 0.99556 703 O 40 px Ryd( 5p) 0.00001 4.93467 704 O 40 py Val( 2p) 1.87657 -0.26189 705 O 40 py Ryd( 3p) 0.00492 0.85237 706 O 40 py Ryd( 4p) 0.00006 1.13914 707 O 40 py Ryd( 5p) 0.00001 5.10639 708 O 40 pz Val( 2p) 1.59842 -0.30087 709 O 40 pz Ryd( 3p) 0.00094 0.63704 710 O 40 pz Ryd( 4p) 0.00009 1.39435 711 O 40 pz Ryd( 5p) 0.00006 5.40219 712 O 40 dxy Ryd( 3d) 0.00028 1.51297 713 O 40 dxy Ryd( 4d) 0.00000 6.74702 714 O 40 dxz Ryd( 3d) 0.00519 1.62265 715 O 40 dxz Ryd( 4d) 0.00002 6.87808 716 O 40 dyz Ryd( 3d) 0.00541 1.89834 717 O 40 dyz Ryd( 4d) 0.00007 7.02356 718 O 40 dx2y2 Ryd( 3d) 0.00032 1.58695 719 O 40 dx2y2 Ryd( 4d) 0.00001 6.80899 720 O 40 dz2 Ryd( 3d) 0.00772 2.15107 721 O 40 dz2 Ryd( 4d) 0.00004 7.07582 722 H 41 S Val( 1S) 0.77039 0.04031 723 H 41 S Ryd( 2S) 0.00143 0.94624 724 H 41 S Ryd( 3S) 0.00010 1.83326 725 H 41 px Ryd( 2p) 0.00011 1.89652 726 H 41 py Ryd( 2p) 0.00021 2.68109 727 H 41 pz Ryd( 2p) 0.00015 2.19197 728 H 42 S Val( 1S) 0.78042 0.01575 729 H 42 S Ryd( 2S) 0.00088 0.65360 730 H 42 S Ryd( 3S) 0.00009 2.16573 731 H 42 px Ryd( 2p) 0.00018 2.50246 732 H 42 py Ryd( 2p) 0.00013 1.97935 733 H 42 pz Ryd( 2p) 0.00015 2.25892 734 H 43 S Val( 1S) 0.78042 0.01575 735 H 43 S Ryd( 2S) 0.00088 0.65360 736 H 43 S Ryd( 3S) 0.00009 2.16573 737 H 43 px Ryd( 2p) 0.00018 2.50246 738 H 43 py Ryd( 2p) 0.00013 1.97935 739 H 43 pz Ryd( 2p) 0.00015 2.25892 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 18 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 7 Population inversion found on atom C 8 Population inversion found on atom O 11 Population inversion found on atom C 12 Population inversion found on atom C 13 Population inversion found on atom C 14 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 24 Population inversion found on atom C 25 Population inversion found on atom O 29 Population inversion found on atom O 40 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66567 1.99928 4.65515 0.01124 6.66567 C 2 0.56288 1.99928 3.40458 0.03326 5.43712 C 3 -0.18960 1.99892 4.16939 0.02129 6.18960 C 4 -0.15354 1.99909 4.13765 0.01680 6.15354 C 5 -0.24474 1.99905 4.22548 0.02021 6.24474 C 6 0.35086 1.99880 3.62880 0.02154 5.64914 C 7 -0.29688 1.99906 4.27913 0.01870 6.29688 C 8 -0.11106 1.99890 4.09036 0.02181 6.11106 H 9 0.23015 0.00000 0.76794 0.00190 0.76985 H 10 0.21269 0.00000 0.78568 0.00163 0.78731 O 11 -0.54946 1.99969 6.52285 0.02691 8.54946 C 12 -0.02037 1.99914 4.00293 0.01830 6.02037 C 13 -0.40996 1.99926 4.39422 0.01647 6.40996 C 14 -0.02037 1.99914 4.00293 0.01830 6.02037 O 15 -0.54946 1.99969 6.52285 0.02691 8.54946 C 16 0.35086 1.99880 3.62880 0.02154 5.64914 C 17 -0.29688 1.99906 4.27913 0.01870 6.29688 C 18 -0.11106 1.99890 4.09036 0.02181 6.11106 C 19 -0.18960 1.99892 4.16939 0.02129 6.18960 C 20 -0.15354 1.99909 4.13765 0.01680 6.15354 C 21 -0.24474 1.99905 4.22548 0.02021 6.24474 H 22 0.22025 0.00000 0.77809 0.00166 0.77975 H 23 0.20939 0.00000 0.78922 0.00139 0.79061 C 24 0.56288 1.99928 3.40458 0.03326 5.43712 C 25 -0.66567 1.99928 4.65515 0.01124 6.66567 H 26 0.22761 0.00000 0.77039 0.00200 0.77239 H 27 0.21816 0.00000 0.78042 0.00143 0.78184 H 28 0.21816 0.00000 0.78042 0.00143 0.78184 O 29 -0.57476 1.99976 6.54806 0.02694 8.57476 H 30 0.23015 0.00000 0.76794 0.00190 0.76985 H 31 0.21269 0.00000 0.78568 0.00163 0.78731 H 32 0.17312 0.00000 0.82425 0.00263 0.82688 H 33 0.17312 0.00000 0.82425 0.00263 0.82688 H 34 0.21469 0.00000 0.78304 0.00227 0.78531 H 35 0.21469 0.00000 0.78304 0.00227 0.78531 H 36 0.17312 0.00000 0.82425 0.00263 0.82688 H 37 0.17312 0.00000 0.82425 0.00263 0.82688 H 38 0.22025 0.00000 0.77809 0.00166 0.77975 H 39 0.20939 0.00000 0.78922 0.00139 0.79061 O 40 -0.57476 1.99976 6.54806 0.02694 8.57476 H 41 0.22761 0.00000 0.77039 0.00200 0.77239 H 42 0.21816 0.00000 0.78042 0.00143 0.78184 H 43 0.21816 0.00000 0.78042 0.00143 0.78184 ======================================================================= * Total * 0.00000 45.98120 119.49042 0.52838 166.00000 Natural Population -------------------------------------------------------- Core 45.98120 ( 99.9591% of 46) Valence 119.49042 ( 99.5753% of 120) Natural Minimal Basis 165.47162 ( 99.6817% of 166) Natural Rydberg Basis 0.52838 ( 0.3183% of 166) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.84)2p( 2.56)4p( 0.02) C 3 [core]2S( 0.90)2p( 3.26)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 6 [core]2S( 0.83)2p( 2.80)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.33)4p( 0.01) C 8 [core]2S( 0.93)2p( 3.16)3d( 0.01)4p( 0.01) H 9 1S( 0.77) H 10 1S( 0.79) O 11 [core]2S( 1.59)2p( 4.93)3p( 0.01)3d( 0.01) C 12 [core]2S( 1.01)2p( 2.99)3d( 0.01) C 13 [core]2S( 1.04)2p( 3.36) C 14 [core]2S( 1.01)2p( 2.99)3d( 0.01) O 15 [core]2S( 1.59)2p( 4.93)3p( 0.01)3d( 0.01) C 16 [core]2S( 0.83)2p( 2.80)4p( 0.01) C 17 [core]2S( 0.95)2p( 3.33)4p( 0.01) C 18 [core]2S( 0.93)2p( 3.16)3d( 0.01)4p( 0.01) C 19 [core]2S( 0.90)2p( 3.26)4p( 0.01) C 20 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 21 [core]2S( 0.95)2p( 3.28)4p( 0.01) H 22 1S( 0.78) H 23 1S( 0.79) C 24 [core]2S( 0.84)2p( 2.56)4p( 0.02) C 25 [core]2S( 1.11)2p( 3.54)3d( 0.01) H 26 1S( 0.77) H 27 1S( 0.78) H 28 1S( 0.78) O 29 [core]2S( 1.69)2p( 4.85)3p( 0.01)3d( 0.02) H 30 1S( 0.77) H 31 1S( 0.79) H 32 1S( 0.82) H 33 1S( 0.82) H 34 1S( 0.78) H 35 1S( 0.78) H 36 1S( 0.82) H 37 1S( 0.82) H 38 1S( 0.78) H 39 1S( 0.79) O 40 [core]2S( 1.69)2p( 4.85)3p( 0.01)3d( 0.02) H 41 1S( 0.77) H 42 1S( 0.78) H 43 1S( 0.78) 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) 1.90 158.25656 7.74344 23 50 0 10 10 10 0.48 2(2) 1.90 158.25656 7.74344 23 50 0 10 10 10 0.48 3(1) 1.80 158.76324 7.23676 23 46 0 14 6 8 0.48 4(2) 1.80 158.76324 7.23676 23 46 0 14 6 8 0.48 5(1) 1.70 160.08953 5.91047 23 48 0 12 4 8 0.46 6(2) 1.70 160.08953 5.91047 23 48 0 12 4 8 0.46 7(1) 1.60 162.31827 3.68173 23 52 0 8 0 8 0.46 8(2) 1.60 162.27622 3.72378 23 52 0 8 0 8 0.48 9(3) 1.60 161.81615 4.18385 23 51 0 9 1 8 0.46 10(4) 1.60 161.77410 4.22590 23 51 0 9 1 8 0.48 11(5) 1.60 161.31403 4.68597 23 50 0 10 2 8 0.37 12(6) 1.60 161.81615 4.18385 23 51 0 9 1 8 0.46 13(7) 1.60 161.77410 4.22590 23 51 0 9 1 8 0.48 14(8) 1.60 161.31403 4.68597 23 50 0 10 2 8 0.37 15(9) 1.60 161.81615 4.18385 23 51 0 9 1 8 0.46 16(1) 1.50 162.31827 3.68173 23 52 0 8 0 8 0.46 17(2) 1.50 162.27622 3.72378 23 52 0 8 0 8 0.48 18(3) 1.50 161.81615 4.18385 23 51 0 9 1 8 0.46 19(4) 1.50 161.77410 4.22590 23 51 0 9 1 8 0.48 20(5) 1.50 161.31403 4.68597 23 50 0 10 2 8 0.37 21(6) 1.50 161.81615 4.18385 23 51 0 9 1 8 0.46 22(7) 1.50 161.77410 4.22590 23 51 0 9 1 8 0.48 23(8) 1.50 161.31403 4.68597 23 50 0 10 2 8 0.37 24(9) 1.50 161.81615 4.18385 23 51 0 9 1 8 0.46 25(1) 1.60 162.31827 3.68173 23 52 0 8 0 8 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 19 -------------------------------------------------------- Core 45.98122 ( 99.959% of 46) Valence Lewis 116.33706 ( 96.948% of 120) ================== ============================ Total Lewis 162.31827 ( 97.782% of 166) ----------------------------------------------------- Valence non-Lewis 3.35317 ( 2.020% of 166) Rydberg non-Lewis 0.32856 ( 0.198% of 166) ================== ============================ Total non-Lewis 3.68173 ( 2.218% of 166) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98912) BD ( 1) C 1 - C 2 ( 51.04%) 0.7144* C 1 s( 28.30%)p 2.53( 71.56%)d 0.00( 0.14%) 0.0002 0.5319 0.0094 -0.0017 0.0005 -0.0000 0.0000 0.0000 0.0000 -0.6492 -0.0031 0.0120 0.0002 -0.5421 0.0118 0.0068 0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0320 -0.0016 -0.0183 0.0002 0.0026 0.0009 ( 48.96%) 0.6997* C 2 s( 34.01%)p 1.94( 65.96%)d 0.00( 0.03%) -0.0001 0.5830 0.0155 -0.0022 0.0003 0.0000 0.0000 0.0000 0.0000 0.6280 -0.0083 -0.0024 -0.0065 0.5143 0.0203 -0.0114 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0168 -0.0043 -0.0045 0.0014 0.0011 -0.0004 2. (1.98901) BD ( 1) C 1 - H 41 ( 61.38%) 0.7835* C 1 s( 24.56%)p 3.07( 75.37%)d 0.00( 0.07%) -0.0000 0.4956 -0.0049 0.0013 0.0003 -0.0000 0.0000 0.0000 0.0000 0.7582 -0.0006 0.0078 -0.0005 -0.4225 -0.0144 0.0009 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0185 -0.0068 -0.0181 -0.0024 -0.0009 -0.0003 ( 38.62%) 0.6214* H 41 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0004 0.0000 -0.0127 0.0088 3. (1.97330) BD ( 1) C 1 - H 42 ( 60.62%) 0.7786* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0001 -0.4853 0.0026 -0.0011 0.0003 0.7066 0.0006 0.0017 0.0014 0.0312 0.0150 -0.0034 0.0004 -0.5128 0.0039 -0.0017 0.0006 -0.0105 0.0040 0.0243 0.0034 0.0030 0.0006 -0.0172 -0.0028 -0.0009 0.0010 ( 39.38%) 0.6275* H 42 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 -0.0122 0.0000 0.0086 4. (1.97330) BD ( 1) C 1 - H 43 ( 60.62%) 0.7786* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) -0.0001 0.4853 -0.0026 0.0011 -0.0003 0.7066 0.0006 0.0017 0.0014 -0.0312 -0.0150 0.0034 -0.0004 0.5128 -0.0039 0.0017 -0.0006 -0.0105 0.0040 0.0243 0.0034 -0.0030 -0.0006 0.0172 0.0028 0.0009 -0.0010 ( 39.38%) 0.6275* H 43 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0122 -0.0000 -0.0086 5. (1.97755) BD ( 1) C 2 - C 3 ( 47.71%) 0.6907* C 2 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.05%) 0.0002 0.5938 0.0127 0.0046 0.0011 0.0000 0.0000 0.0000 0.0000 -0.7619 -0.0105 0.0110 0.0042 0.2569 0.0034 -0.0049 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0127 0.0025 -0.0114 0.0071 -0.0117 -0.0006 ( 52.29%) 0.7231* C 3 s( 31.13%)p 2.21( 68.81%)d 0.00( 0.06%) -0.0001 0.5578 0.0100 0.0026 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7858 0.0177 -0.0049 -0.0030 -0.2652 -0.0047 0.0001 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0096 -0.0071 -0.0184 -0.0067 -0.0054 -0.0068 6. (1.99477) BD ( 1) C 2 - O 40 ( 34.48%) 0.5872* C 2 s( 30.62%)p 2.26( 69.27%)d 0.00( 0.11%) -0.0000 -0.5517 0.0423 0.0032 0.0025 0.0000 0.0000 0.0000 0.0000 -0.1546 0.0229 0.0007 -0.0031 0.8152 -0.0604 -0.0078 0.0007 0.0000 0.0000 0.0000 0.0000 0.0079 -0.0032 -0.0006 -0.0019 -0.0305 0.0073 ( 65.52%) 0.8095* O 40 s( 42.62%)p 1.34( 56.92%)d 0.01( 0.46%) -0.0000 -0.6528 0.0096 0.0054 0.0001 0.0000 0.0000 0.0000 0.0000 0.1476 0.0000 0.0002 -0.0002 -0.7397 0.0166 -0.0006 0.0011 0.0000 0.0000 0.0000 0.0000 0.0233 0.0011 0.0007 -0.0001 -0.0634 -0.0043 7. (1.97366) BD ( 2) C 2 - O 40 ( 32.25%) 0.5679* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9986 0.0267 0.0204 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 -0.0004 -0.0368 -0.0054 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 ( 67.75%) 0.8231* O 40 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9980 -0.0155 0.0040 -0.0029 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0123 -0.0001 0.0606 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 8. (1.97427) BD ( 1) C 3 - C 4 ( 50.76%) 0.7124* C 3 s( 34.55%)p 1.89( 65.36%)d 0.00( 0.09%) -0.0000 0.5878 -0.0066 -0.0003 0.0007 0.0000 0.0000 0.0000 0.0000 -0.1490 -0.0148 0.0007 -0.0013 0.7944 -0.0105 -0.0062 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0066 -0.0055 -0.0164 0.0068 0.0199 0.0116 ( 49.24%) 0.7017* C 4 s( 35.71%)p 1.80( 64.19%)d 0.00( 0.10%) 0.0000 0.5976 -0.0058 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.2063 -0.0238 -0.0015 -0.0019 -0.7737 0.0029 0.0146 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0016 -0.0066 -0.0124 0.0073 0.0262 0.0053 9. (1.97168) BD ( 1) C 3 - C 8 ( 51.25%) 0.7159* C 3 s( 34.21%)p 1.92( 65.71%)d 0.00( 0.08%) -0.0000 0.5848 -0.0100 -0.0023 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.5992 0.0023 0.0056 -0.0020 -0.5453 0.0236 0.0053 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0069 0.0149 -0.0210 -0.0013 0.0086 -0.0017 ( 48.75%) 0.6982* C 8 s( 35.39%)p 1.82( 64.43%)d 0.01( 0.18%) 0.0002 0.5949 0.0002 0.0020 0.0000 0.0000 0.0000 0.0000 0.6124 -0.0208 -0.0083 0.0003 0.5179 0.0215 -0.0079 0.0030 0.0000 0.0000 0.0000 0.0000 0.0146 0.0130 -0.0322 0.0025 0.0193 -0.0029 10. (1.62694) BD ( 2) C 3 - C 8 ( 55.83%) 0.7472* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9998 0.0072 0.0153 0.0015 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0011 -0.0093 -0.0007 -0.0045 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 ( 44.17%) 0.6646* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0000 -0.0000 0.9996 0.0007 0.0189 0.0020 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0020 0.0060 0.0176 0.0073 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 11. (1.97602) BD ( 1) C 4 - C 5 ( 49.84%) 0.7060* C 4 s( 35.95%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5994 -0.0133 -0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7541 0.0030 0.0123 -0.0017 0.2622 -0.0429 0.0006 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0060 -0.0075 -0.0309 -0.0001 -0.0025 -0.0084 ( 50.16%) 0.7082* C 5 s( 36.75%)p 1.72( 63.15%)d 0.00( 0.10%) -0.0001 0.6059 -0.0197 0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7612 -0.0286 -0.0095 0.0012 -0.2238 -0.0326 0.0077 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0062 -0.0249 -0.0042 0.0064 -0.0097 12. (1.70433) BD ( 2) C 4 - C 5 ( 47.35%) 0.6881* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0144 0.0217 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0066 -0.0040 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 52.65%) 0.7256* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0171 0.0191 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0073 -0.0172 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.97743) BD ( 1) C 4 - H 39 ( 60.49%) 0.7778* C 4 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.04%) -0.0004 0.5307 0.0160 0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.6216 0.0112 -0.0005 -0.0024 0.5754 0.0037 0.0018 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0150 0.0107 -0.0097 -0.0021 0.0025 0.0022 ( 39.51%) 0.6285* H 39 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0006 0.0000 -0.0142 -0.0149 14. (1.97220) BD ( 1) C 5 - C 6 ( 49.26%) 0.7019* C 5 s( 34.25%)p 1.92( 65.61%)d 0.00( 0.14%) 0.0002 0.5852 -0.0065 -0.0015 0.0011 0.0000 0.0000 0.0000 0.0000 -0.6190 0.0326 0.0065 -0.0004 -0.5211 -0.0146 0.0098 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0214 0.0105 -0.0232 0.0012 0.0159 -0.0029 ( 50.74%) 0.7123* C 6 s( 36.85%)p 1.71( 63.09%)d 0.00( 0.06%) -0.0002 0.6071 0.0007 0.0001 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.5683 0.0324 -0.0064 -0.0006 0.5535 -0.0195 -0.0025 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0169 -0.0077 -0.0110 -0.0033 0.0088 0.0040 15. (1.97657) BD ( 1) C 5 - H 38 ( 61.02%) 0.7812* C 5 s( 28.88%)p 2.46( 71.08%)d 0.00( 0.04%) -0.0003 0.5370 0.0209 0.0010 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.1851 -0.0034 0.0035 0.0030 0.8224 0.0095 0.0007 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0049 -0.0060 0.0037 0.0121 0.0113 ( 38.98%) 0.6243* H 38 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0006 0.0000 0.0058 -0.0205 16. (1.97749) BD ( 1) C 6 - C 7 ( 50.37%) 0.7097* C 6 s( 38.32%)p 1.61( 61.62%)d 0.00( 0.05%) 0.0001 0.6190 0.0056 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0967 0.0087 -0.0009 -0.0010 -0.7790 0.0017 0.0066 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0016 0.0044 -0.0034 -0.0077 0.0200 -0.0045 ( 49.63%) 0.7045* C 7 s( 34.17%)p 1.92( 65.69%)d 0.00( 0.14%) 0.0000 0.5845 0.0005 0.0002 0.0024 0.0000 0.0000 0.0000 0.0000 -0.2093 0.0292 -0.0021 0.0023 0.7824 -0.0035 -0.0117 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0055 -0.0145 0.0075 0.0320 0.0055 17. (1.63323) BD ( 2) C 6 - C 7 ( 45.12%) 0.6717* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.0124 0.0137 0.0061 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0123 0.0034 -0.0154 0.0011 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 ( 54.88%) 0.7408* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0210 0.0136 0.0022 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0064 0.0016 0.0198 0.0014 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 18. (1.99065) BD ( 1) C 6 - O 11 ( 32.03%) 0.5660* C 6 s( 24.57%)p 3.06( 75.31%)d 0.00( 0.12%) -0.0001 0.4955 -0.0158 -0.0005 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.8161 0.0228 0.0026 0.0035 0.2924 -0.0333 -0.0004 -0.0029 0.0000 -0.0000 -0.0000 0.0000 -0.0142 0.0132 -0.0244 0.0096 -0.0101 0.0035 ( 67.97%) 0.8244* O 11 s( 33.89%)p 1.94( 65.91%)d 0.01( 0.20%) -0.0000 0.5820 -0.0125 0.0025 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.7454 -0.0109 -0.0071 -0.0017 -0.3213 -0.0049 0.0013 0.0030 -0.0000 -0.0000 0.0000 0.0000 -0.0354 -0.0022 -0.0278 -0.0008 0.0006 -0.0008 19. (1.97388) BD ( 1) C 7 - C 8 ( 50.91%) 0.7135* C 7 s( 36.84%)p 1.71( 63.07%)d 0.00( 0.09%) -0.0001 0.6064 0.0263 -0.0009 -0.0006 0.0000 0.0000 0.0000 0.0000 0.7520 -0.0152 -0.0111 0.0015 -0.2517 0.0388 -0.0029 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0083 -0.0268 -0.0036 -0.0004 -0.0095 ( 49.09%) 0.7007* C 8 s( 35.48%)p 1.81( 64.28%)d 0.01( 0.24%) 0.0002 0.5956 0.0050 0.0017 0.0000 0.0000 0.0000 0.0000 -0.7686 0.0268 0.0092 -0.0008 0.2213 0.0474 -0.0065 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.0076 -0.0442 -0.0003 0.0084 -0.0114 20. (1.97676) BD ( 1) C 7 - H 10 ( 60.69%) 0.7790* C 7 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0003 -0.5372 0.0229 -0.0005 0.0014 0.0000 0.0000 0.0000 0.0000 0.6229 0.0106 -0.0032 -0.0029 0.5677 -0.0013 0.0002 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0125 0.0146 0.0005 -0.0013 -0.0015 ( 39.31%) 0.6270* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0006 0.0000 -0.0139 -0.0147 21. (1.97734) BD ( 1) C 8 - H 9 ( 61.62%) 0.7850* C 8 s( 28.69%)p 2.48( 71.26%)d 0.00( 0.05%) 0.0004 -0.5356 0.0043 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.1774 -0.0008 0.0008 0.0019 0.8252 0.0100 -0.0008 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0064 0.0052 0.0059 -0.0040 -0.0166 -0.0112 ( 38.38%) 0.6195* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0005 0.0000 0.0060 -0.0193 22. (1.98958) BD ( 1) O 11 - C 12 ( 68.63%) 0.8284* O 11 s( 28.84%)p 2.46( 70.99%)d 0.01( 0.17%) -0.0000 0.5366 -0.0221 -0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.6494 0.0164 0.0088 -0.0016 -0.5364 -0.0021 0.0068 0.0018 -0.0000 -0.0000 0.0000 0.0000 0.0312 0.0026 -0.0148 0.0009 0.0232 -0.0006 ( 31.37%) 0.5601* C 12 s( 20.56%)p 3.86( 79.27%)d 0.01( 0.17%) 0.0000 0.4520 0.0357 -0.0002 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.7197 -0.0127 -0.0084 -0.0005 0.5230 -0.0325 0.0010 0.0007 0.0000 -0.0000 0.0000 0.0000 0.0296 0.0127 -0.0258 -0.0012 -0.0006 0.0047 23. (1.98060) BD ( 1) C 12 - C 13 ( 50.11%) 0.7079* C 12 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0001 0.5505 0.0224 -0.0013 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6885 -0.0121 0.0126 0.0002 0.4704 -0.0029 -0.0031 0.0040 -0.0000 0.0000 -0.0000 -0.0000 -0.0241 0.0015 -0.0155 0.0026 -0.0006 0.0017 ( 49.89%) 0.7063* C 13 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.09%) 0.0002 0.5239 0.0178 -0.0005 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.7065 -0.0178 0.0066 -0.0038 -0.4741 -0.0055 -0.0051 -0.0016 0.0000 0.0000 -0.0000 -0.0000 -0.0225 -0.0017 -0.0192 0.0027 0.0047 -0.0036 24. (1.98517) BD ( 1) C 12 - H 36 ( 59.25%) 0.7697* C 12 s( 24.63%)p 3.06( 75.26%)d 0.00( 0.11%) -0.0000 0.4960 -0.0187 0.0007 0.0001 -0.7066 -0.0070 -0.0088 -0.0009 0.0539 0.0017 -0.0030 -0.0006 -0.5002 -0.0008 -0.0022 0.0011 0.0002 -0.0023 0.0246 0.0009 -0.0081 0.0034 0.0204 0.0002 -0.0013 0.0002 ( 40.75%) 0.6384* H 36 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0050 -0.0003 0.0137 0.0007 0.0114 25. (1.98517) BD ( 1) C 12 - H 37 ( 59.25%) 0.7697* C 12 s( 24.63%)p 3.06( 75.26%)d 0.00( 0.11%) -0.0000 0.4960 -0.0187 0.0007 0.0001 0.7066 0.0070 0.0088 0.0009 0.0539 0.0017 -0.0030 -0.0006 -0.5002 -0.0008 -0.0022 0.0011 -0.0002 0.0023 -0.0246 -0.0009 -0.0081 0.0034 0.0204 0.0002 -0.0013 0.0002 ( 40.75%) 0.6384* H 37 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0050 -0.0003 -0.0137 0.0007 0.0114 26. (1.98060) BD ( 1) C 13 - C 14 ( 49.89%) 0.7063* C 13 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.09%) 0.0002 0.5239 0.0178 -0.0005 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.7065 0.0178 -0.0066 0.0038 -0.4741 -0.0055 -0.0051 -0.0016 0.0000 0.0000 -0.0000 -0.0000 0.0225 0.0017 -0.0192 0.0027 0.0047 -0.0036 ( 50.11%) 0.7079* C 14 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0001 0.5505 0.0224 -0.0013 0.0005 0.0000 0.0000 0.0000 0.0000 0.6885 0.0121 -0.0126 -0.0002 0.4704 -0.0029 -0.0031 0.0040 0.0000 -0.0000 -0.0000 -0.0000 0.0241 -0.0015 -0.0155 0.0026 -0.0006 0.0017 27. (1.97495) BD ( 1) C 13 - H 34 ( 60.81%) 0.7798* C 13 s( 22.57%)p 3.43( 77.35%)d 0.00( 0.08%) 0.0000 0.4748 -0.0153 0.0007 0.0001 0.7064 0.0190 -0.0065 0.0035 0.0000 0.0000 -0.0000 0.0000 0.5235 -0.0058 -0.0015 -0.0009 0.0000 0.0000 0.0231 0.0036 -0.0000 -0.0000 0.0147 0.0042 -0.0060 0.0040 ( 39.19%) 0.6261* H 34 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0023 -0.0001 -0.0134 0.0000 -0.0120 28. (1.97495) BD ( 1) C 13 - H 35 ( 60.81%) 0.7798* C 13 s( 22.57%)p 3.43( 77.35%)d 0.00( 0.08%) -0.0000 -0.4748 0.0153 -0.0007 -0.0001 0.7064 0.0190 -0.0065 0.0035 0.0000 -0.0000 0.0000 -0.0000 -0.5235 0.0058 0.0015 0.0009 -0.0000 -0.0000 0.0231 0.0036 0.0000 -0.0000 -0.0147 -0.0042 0.0060 -0.0040 ( 39.19%) 0.6261* H 35 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0023 0.0001 -0.0134 -0.0000 0.0120 29. (1.98958) BD ( 1) C 14 - O 15 ( 31.37%) 0.5601* C 14 s( 20.56%)p 3.86( 79.27%)d 0.01( 0.17%) 0.0000 0.4520 0.0357 -0.0002 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.7197 0.0127 0.0084 0.0005 0.5230 -0.0325 0.0010 0.0007 -0.0000 0.0000 0.0000 0.0000 -0.0296 -0.0127 -0.0258 -0.0012 -0.0006 0.0047 ( 68.63%) 0.8284* O 15 s( 28.84%)p 2.46( 70.99%)d 0.01( 0.17%) -0.0000 0.5366 -0.0221 -0.0007 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6494 -0.0164 -0.0088 0.0016 -0.5364 -0.0021 0.0068 0.0018 0.0000 0.0000 0.0000 -0.0000 -0.0312 -0.0026 -0.0148 0.0009 0.0232 -0.0006 30. (1.98517) BD ( 1) C 14 - H 32 ( 59.25%) 0.7697* C 14 s( 24.63%)p 3.06( 75.26%)d 0.00( 0.11%) -0.0000 0.4960 -0.0187 0.0007 0.0001 -0.7066 -0.0070 -0.0088 -0.0009 -0.0539 -0.0017 0.0030 0.0006 -0.5002 -0.0008 -0.0022 0.0011 -0.0002 0.0023 0.0246 0.0009 0.0081 -0.0034 0.0204 0.0002 -0.0013 0.0002 ( 40.75%) 0.6384* H 32 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0050 -0.0003 0.0137 -0.0007 0.0114 31. (1.98517) BD ( 1) C 14 - H 33 ( 59.25%) 0.7697* C 14 s( 24.63%)p 3.06( 75.26%)d 0.00( 0.11%) -0.0000 0.4960 -0.0187 0.0007 0.0001 0.7066 0.0070 0.0088 0.0009 -0.0539 -0.0017 0.0030 0.0006 -0.5002 -0.0008 -0.0022 0.0011 0.0002 -0.0023 -0.0246 -0.0009 0.0081 -0.0034 0.0204 0.0002 -0.0013 0.0002 ( 40.75%) 0.6384* H 33 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0050 -0.0003 -0.0137 -0.0007 0.0114 32. (1.99065) BD ( 1) O 15 - C 16 ( 67.97%) 0.8244* O 15 s( 33.89%)p 1.94( 65.91%)d 0.01( 0.20%) 0.0000 -0.5820 0.0125 -0.0025 0.0001 0.0000 0.0000 -0.0000 0.0000 0.7454 -0.0109 -0.0071 -0.0017 0.3213 0.0049 -0.0013 -0.0030 -0.0000 -0.0000 -0.0000 0.0000 -0.0354 -0.0022 0.0278 0.0008 -0.0006 0.0008 ( 32.03%) 0.5660* C 16 s( 24.57%)p 3.06( 75.31%)d 0.00( 0.12%) 0.0001 -0.4955 0.0158 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 -0.8161 0.0228 0.0026 0.0035 -0.2924 0.0333 0.0004 0.0029 0.0000 -0.0000 -0.0000 0.0000 -0.0142 0.0132 0.0244 -0.0096 0.0101 -0.0035 33. (1.97749) BD ( 1) C 16 - C 17 ( 50.37%) 0.7097* C 16 s( 38.32%)p 1.61( 61.62%)d 0.00( 0.05%) 0.0001 0.6190 0.0056 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0967 -0.0087 0.0009 0.0010 -0.7790 0.0017 0.0066 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0016 -0.0044 -0.0034 -0.0077 0.0200 -0.0045 ( 49.63%) 0.7045* C 17 s( 34.17%)p 1.92( 65.69%)d 0.00( 0.14%) 0.0000 0.5845 0.0005 0.0002 0.0024 0.0000 0.0000 0.0000 0.0000 0.2093 -0.0292 0.0021 -0.0023 0.7824 -0.0035 -0.0117 0.0032 0.0000 0.0000 0.0000 0.0000 0.0066 0.0055 -0.0145 0.0075 0.0320 0.0055 34. (1.63323) BD ( 2) C 16 - C 17 ( 45.12%) 0.6717* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9996 0.0124 0.0137 0.0061 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0123 -0.0034 -0.0154 0.0011 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 ( 54.88%) 0.7408* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9995 0.0210 0.0136 0.0022 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0064 -0.0016 0.0198 0.0014 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 35. (1.97220) BD ( 1) C 16 - C 21 ( 50.74%) 0.7123* C 16 s( 36.85%)p 1.71( 63.09%)d 0.00( 0.06%) -0.0002 0.6071 0.0007 0.0001 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.5683 -0.0324 0.0064 0.0006 0.5535 -0.0195 -0.0025 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0169 0.0077 -0.0110 -0.0033 0.0088 0.0040 ( 49.26%) 0.7019* C 21 s( 34.25%)p 1.92( 65.61%)d 0.00( 0.14%) 0.0002 0.5852 -0.0065 -0.0015 0.0011 0.0000 0.0000 0.0000 -0.0000 0.6190 -0.0326 -0.0065 0.0004 -0.5211 -0.0146 0.0098 -0.0045 -0.0000 -0.0000 -0.0000 -0.0000 -0.0214 -0.0105 -0.0232 0.0012 0.0159 -0.0029 36. (1.97388) BD ( 1) C 17 - C 18 ( 50.91%) 0.7135* C 17 s( 36.84%)p 1.71( 63.07%)d 0.00( 0.09%) -0.0001 0.6064 0.0263 -0.0009 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.7520 0.0152 0.0111 -0.0015 -0.2517 0.0388 -0.0029 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0004 0.0083 -0.0268 -0.0036 -0.0004 -0.0095 ( 49.09%) 0.7007* C 18 s( 35.48%)p 1.81( 64.28%)d 0.01( 0.24%) 0.0002 0.5956 0.0050 0.0017 0.0000 0.0000 0.0000 0.0000 0.7686 -0.0268 -0.0092 0.0008 0.2213 0.0474 -0.0065 0.0016 0.0000 0.0000 0.0000 0.0000 0.0139 0.0076 -0.0442 -0.0003 0.0084 -0.0114 37. (1.97676) BD ( 1) C 17 - H 31 ( 60.69%) 0.7790* C 17 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) -0.0003 0.5372 -0.0229 0.0005 -0.0014 0.0000 0.0000 0.0000 0.0000 0.6229 0.0106 -0.0032 -0.0029 -0.5677 0.0013 -0.0002 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0125 -0.0146 -0.0005 0.0013 0.0015 ( 39.31%) 0.6270* H 31 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0006 0.0000 -0.0139 0.0147 38. (1.97168) BD ( 1) C 18 - C 19 ( 48.75%) 0.6982* C 18 s( 35.39%)p 1.82( 64.43%)d 0.01( 0.18%) 0.0002 0.5949 0.0002 0.0020 0.0000 0.0000 0.0000 0.0000 -0.6124 0.0208 0.0083 -0.0003 0.5179 0.0215 -0.0079 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0146 -0.0130 -0.0322 0.0025 0.0193 -0.0029 ( 51.25%) 0.7159* C 19 s( 34.21%)p 1.92( 65.71%)d 0.00( 0.08%) -0.0000 0.5848 -0.0100 -0.0023 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.5992 -0.0023 -0.0056 0.0020 -0.5453 0.0236 0.0053 -0.0012 0.0000 -0.0000 0.0000 -0.0000 -0.0069 -0.0149 -0.0210 -0.0013 0.0086 -0.0017 39. (1.62694) BD ( 2) C 18 - C 19 ( 44.17%) 0.6646* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0007 0.0189 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0060 0.0176 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 55.83%) 0.7472* C 19 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0072 0.0153 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0093 -0.0007 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.97734) BD ( 1) C 18 - H 30 ( 61.62%) 0.7850* C 18 s( 28.69%)p 2.48( 71.26%)d 0.00( 0.05%) 0.0004 -0.5356 0.0043 0.0029 0.0000 0.0000 0.0000 0.0000 0.1774 0.0008 -0.0008 -0.0019 0.8252 0.0100 -0.0008 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0052 0.0059 -0.0040 -0.0166 -0.0112 ( 38.38%) 0.6195* H 30 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0005 0.0000 -0.0060 -0.0193 41. (1.97427) BD ( 1) C 19 - C 20 ( 50.76%) 0.7124* C 19 s( 34.55%)p 1.89( 65.36%)d 0.00( 0.09%) -0.0000 0.5878 -0.0066 -0.0003 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.1490 0.0148 -0.0007 0.0013 0.7944 -0.0105 -0.0062 0.0016 0.0000 -0.0000 0.0000 -0.0000 0.0066 0.0055 -0.0164 0.0068 0.0199 0.0116 ( 49.24%) 0.7017* C 20 s( 35.71%)p 1.80( 64.19%)d 0.00( 0.10%) 0.0000 0.5976 -0.0058 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 -0.2063 0.0238 0.0015 0.0019 -0.7737 0.0029 0.0146 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0016 0.0066 -0.0124 0.0073 0.0262 0.0053 42. (1.97755) BD ( 1) C 19 - C 24 ( 52.29%) 0.7231* C 19 s( 31.13%)p 2.21( 68.81%)d 0.00( 0.06%) 0.0001 -0.5578 -0.0100 -0.0026 0.0004 0.0000 0.0000 0.0000 0.0000 0.7858 0.0177 -0.0049 -0.0030 0.2652 0.0047 -0.0001 -0.0008 -0.0000 0.0000 -0.0000 0.0000 -0.0096 -0.0071 0.0184 0.0067 0.0054 0.0068 ( 47.71%) 0.6907* C 24 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.05%) -0.0002 -0.5938 -0.0127 -0.0046 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.7619 -0.0105 0.0110 0.0042 -0.2569 -0.0034 0.0049 -0.0014 0.0000 0.0000 -0.0000 0.0000 -0.0127 0.0025 0.0114 -0.0071 0.0117 0.0006 43. (1.97602) BD ( 1) C 20 - C 21 ( 49.84%) 0.7060* C 20 s( 35.95%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5994 -0.0133 -0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.7541 -0.0030 -0.0123 0.0017 0.2622 -0.0429 0.0006 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0060 0.0075 -0.0309 -0.0001 -0.0025 -0.0084 ( 50.16%) 0.7082* C 21 s( 36.75%)p 1.72( 63.15%)d 0.00( 0.10%) -0.0001 0.6059 -0.0197 0.0001 -0.0005 0.0000 0.0000 0.0000 -0.0000 -0.7612 0.0286 0.0095 -0.0012 -0.2238 -0.0326 0.0077 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0149 0.0062 -0.0249 -0.0042 0.0064 -0.0097 44. (1.70433) BD ( 2) C 20 - C 21 ( 47.35%) 0.6881* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0144 0.0217 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0066 -0.0040 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 52.65%) 0.7256* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0171 0.0191 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0073 -0.0172 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.97743) BD ( 1) C 20 - H 23 ( 60.49%) 0.7778* C 20 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0160 -0.0014 0.0004 0.0000 0.0000 0.0000 0.0000 0.6216 0.0112 -0.0005 -0.0024 -0.5754 -0.0037 -0.0018 0.0009 0.0000 0.0000 0.0000 0.0000 0.0150 0.0107 0.0097 0.0021 -0.0025 -0.0022 ( 39.51%) 0.6285* H 23 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0006 0.0000 -0.0142 0.0149 46. (1.97657) BD ( 1) C 21 - H 22 ( 61.02%) 0.7812* C 21 s( 28.88%)p 2.46( 71.08%)d 0.00( 0.04%) -0.0003 0.5370 0.0209 0.0010 -0.0006 0.0000 0.0000 0.0000 -0.0000 0.1851 0.0034 -0.0035 -0.0030 0.8224 0.0095 0.0007 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0083 0.0049 -0.0060 0.0037 0.0121 0.0113 ( 38.98%) 0.6243* H 22 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0006 0.0000 -0.0058 -0.0205 47. (1.98912) BD ( 1) C 24 - C 25 ( 48.96%) 0.6997* C 24 s( 34.01%)p 1.94( 65.96%)d 0.00( 0.03%) -0.0001 0.5830 0.0155 -0.0022 0.0003 0.0000 0.0000 0.0000 0.0000 -0.6280 0.0083 0.0024 0.0065 0.5143 0.0203 -0.0114 -0.0018 0.0000 0.0000 -0.0000 0.0000 -0.0168 0.0043 -0.0045 0.0014 0.0011 -0.0004 ( 51.04%) 0.7144* C 25 s( 28.30%)p 2.53( 71.56%)d 0.00( 0.14%) 0.0002 0.5319 0.0094 -0.0017 0.0005 0.0000 0.0000 0.0000 -0.0000 0.6492 0.0031 -0.0120 -0.0002 -0.5421 0.0118 0.0068 0.0004 0.0000 -0.0000 0.0000 -0.0000 -0.0320 0.0016 -0.0183 0.0002 0.0026 0.0009 48. (1.99477) BD ( 1) C 24 - O 29 ( 34.48%) 0.5872* C 24 s( 30.62%)p 2.26( 69.27%)d 0.00( 0.11%) -0.0000 -0.5517 0.0423 0.0032 0.0025 0.0000 0.0000 0.0000 0.0000 0.1546 -0.0229 -0.0007 0.0031 0.8152 -0.0604 -0.0078 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0079 0.0032 -0.0006 -0.0019 -0.0305 0.0073 ( 65.52%) 0.8095* O 29 s( 42.62%)p 1.34( 56.92%)d 0.01( 0.46%) -0.0000 -0.6528 0.0096 0.0054 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1476 -0.0000 -0.0002 0.0002 -0.7397 0.0166 -0.0006 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.0011 0.0007 -0.0001 -0.0634 -0.0043 49. (1.97366) BD ( 2) C 24 - O 29 ( 32.25%) 0.5679* C 24 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0267 0.0204 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0004 -0.0368 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 67.75%) 0.8231* O 29 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0155 0.0040 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0001 0.0606 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.98901) BD ( 1) C 25 - H 26 ( 61.38%) 0.7835* C 25 s( 24.56%)p 3.07( 75.37%)d 0.00( 0.07%) 0.0000 -0.4956 0.0049 -0.0013 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.7582 -0.0006 0.0078 -0.0005 0.4225 0.0144 -0.0009 -0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0185 -0.0068 0.0181 0.0024 0.0009 0.0003 ( 38.62%) 0.6214* H 26 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0004 0.0000 -0.0127 -0.0088 51. (1.97330) BD ( 1) C 25 - H 27 ( 60.62%) 0.7786* C 25 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) -0.0001 0.4853 -0.0026 0.0011 -0.0003 0.7066 0.0006 0.0017 0.0014 0.0312 0.0150 -0.0034 0.0004 0.5128 -0.0039 0.0017 -0.0006 0.0105 -0.0040 0.0243 0.0034 0.0030 0.0006 0.0172 0.0028 0.0009 -0.0010 ( 39.38%) 0.6275* H 27 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 -0.0122 0.0000 -0.0086 52. (1.97330) BD ( 1) C 25 - H 28 ( 60.62%) 0.7786* C 25 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0001 -0.4853 0.0026 -0.0011 0.0003 0.7066 0.0006 0.0017 0.0014 -0.0312 -0.0150 0.0034 -0.0004 -0.5128 0.0039 -0.0017 0.0006 0.0105 -0.0040 0.0243 0.0034 -0.0030 -0.0006 -0.0172 -0.0028 -0.0009 0.0010 ( 39.38%) 0.6275* H 28 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 -0.0122 -0.0000 0.0086 53. (1.99928) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0002 -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 54. (1.99928) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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. (1.99892) CR ( 1) C 3 s(100.00%) 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 0.0000 -0.0000 -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. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 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 57. (1.99905) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -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 58. (1.99880) CR ( 1) C 6 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 -0.0000 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 59. (1.99906) CR ( 1) C 7 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 60. (1.99890) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -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 61. (1.99969) CR ( 1) O 11 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 62. (1.99914) CR ( 1) C 12 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 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 63. (1.99926) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 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 64. (1.99914) CR ( 1) C 14 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0001 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 65. (1.99969) CR ( 1) O 15 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 66. (1.99880) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -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 67. (1.99906) CR ( 1) C 17 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 68. (1.99890) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 69. (1.99892) CR ( 1) C 19 s(100.00%) 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 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 70. (1.99910) 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 -0.0002 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 71. (1.99905) 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 72. (1.99928) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 73. (1.99928) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 -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 74. (1.99976) CR ( 1) O 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 75. (1.99976) CR ( 1) O 40 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 76. (1.96536) LP ( 1) O 11 s( 37.29%)p 1.68( 62.60%)d 0.00( 0.11%) -0.0001 0.6103 0.0221 -0.0011 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.1401 -0.0040 -0.0032 -0.0004 0.7786 0.0101 0.0065 0.0034 0.0000 0.0000 -0.0000 -0.0000 0.0129 -0.0012 -0.0052 0.0019 -0.0304 0.0023 77. (1.83575) LP ( 2) O 11 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0050 0.0059 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 -0.0001 -0.0328 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (1.96536) LP ( 1) O 15 s( 37.29%)p 1.68( 62.60%)d 0.00( 0.11%) -0.0001 0.6103 0.0221 -0.0011 0.0001 0.0000 0.0000 -0.0000 0.0000 0.1401 0.0040 0.0032 0.0004 0.7786 0.0101 0.0065 0.0034 -0.0000 -0.0000 -0.0000 0.0000 -0.0129 0.0012 -0.0052 0.0019 -0.0304 0.0023 79. (1.83575) LP ( 2) O 15 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0050 0.0059 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0001 -0.0328 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (1.97890) LP ( 1) O 29 s( 57.30%)p 0.74( 42.60%)d 0.00( 0.10%) -0.0004 0.7569 0.0054 0.0031 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1530 -0.0026 -0.0019 -0.0006 -0.6345 0.0032 -0.0007 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0002 0.0039 0.0002 -0.0288 -0.0005 81. (1.89351) LP ( 2) O 29 s( 0.04%)p99.99( 99.68%)d 6.80( 0.28%) -0.0000 0.0197 -0.0043 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.9755 0.0176 -0.0037 -0.0004 -0.2120 -0.0062 0.0011 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0474 -0.0027 -0.0116 0.0008 -0.0196 0.0014 82. (1.97890) LP ( 1) O 40 s( 57.30%)p 0.74( 42.60%)d 0.00( 0.10%) -0.0004 0.7569 0.0054 0.0031 0.0001 0.0000 0.0000 0.0000 0.0000 0.1530 0.0026 0.0019 0.0006 -0.6345 0.0032 -0.0007 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0119 -0.0002 0.0039 0.0002 -0.0288 -0.0005 83. (1.89351) LP ( 2) O 40 s( 0.04%)p99.99( 99.68%)d 6.80( 0.28%) -0.0000 0.0197 -0.0043 -0.0016 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9755 -0.0176 0.0037 0.0004 -0.2120 -0.0062 0.0011 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0474 0.0027 -0.0116 0.0008 -0.0196 0.0014 84. (0.00231) RY*( 1) C 1 s( 7.74%)p11.43( 88.46%)d 0.49( 3.79%) 0.0000 -0.0032 0.2777 0.0168 0.0018 0.0000 0.0000 0.0000 0.0000 0.0170 -0.5096 -0.0631 -0.0209 -0.0077 0.7849 0.0315 -0.0559 -0.0000 0.0000 0.0000 0.0000 -0.0668 0.1136 0.1191 0.0153 0.0612 0.0492 85. (0.00111) RY*( 2) C 1 s( 19.96%)p 2.61( 52.06%)d 1.40( 27.98%) 0.0000 0.0092 0.0318 0.4454 0.0106 -0.0000 -0.0000 -0.0000 -0.0000 0.0083 0.6178 0.0489 -0.0392 0.0056 0.3460 0.1139 0.0473 0.0000 -0.0000 -0.0000 -0.0000 0.0668 -0.0157 0.1500 -0.0692 0.4534 -0.2055 86. (0.00057) RY*( 3) C 1 s( 23.91%)p 1.16( 27.71%)d 2.02( 48.37%) 0.0000 0.0118 0.4817 0.0800 -0.0241 0.0000 0.0000 0.0000 0.0000 0.0023 0.4502 -0.1893 0.1101 0.0161 0.1449 -0.0036 -0.0726 -0.0000 0.0000 0.0000 0.0000 -0.0640 0.0946 -0.2640 0.1371 -0.5421 0.2972 87. (0.00035) RY*( 4) C 1 s( 0.00%)p 1.00( 38.85%)d 1.57( 61.15%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0071 0.5626 -0.0600 0.2614 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6795 -0.2406 0.0584 0.2976 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 88. (0.00018) RY*( 5) C 1 s( 0.00%)p 1.00( 17.38%)d 4.75( 82.62%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0316 0.3468 -0.2129 0.0850 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.2345 0.4719 0.7406 -0.0009 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 89. (0.00019) RY*( 6) C 1 s( 9.78%)p 4.97( 48.63%)d 4.25( 41.59%) -0.0000 0.0008 0.2520 0.1846 0.0156 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.1503 -0.3787 -0.1959 -0.0076 -0.3163 0.4226 -0.0538 0.0000 -0.0000 -0.0000 -0.0000 -0.5175 0.1570 -0.1108 0.1665 0.2766 -0.0832 90. (0.00014) RY*( 7) C 1 s( 18.26%)p 2.46( 45.01%)d 2.01( 36.73%) -0.0000 0.0046 0.3336 -0.2607 0.0574 0.0000 0.0000 0.0000 0.0000 -0.0086 0.1652 0.2392 -0.4399 -0.0158 -0.1143 -0.3863 -0.0973 -0.0000 0.0000 0.0000 0.0000 -0.3043 0.1768 0.4668 -0.1482 0.0335 0.0495 91. (0.00006) RY*( 8) C 1 s( 18.49%)p 3.65( 67.54%)d 0.76( 13.97%) 92. (0.00002) RY*( 9) C 1 s( 46.52%)p 0.07( 3.16%)d 1.08( 50.32%) 93. (0.00003) RY*(10) C 1 s( 0.00%)p 1.00( 44.56%)d 1.24( 55.44%) 94. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 75.86%)d 0.32( 24.14%) 95. (0.00001) RY*(12) C 1 s( 4.41%)p18.95( 83.54%)d 2.73( 12.05%) 96. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 95.45%)d 0.05( 4.55%) 97. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 7.79%)d11.83( 92.21%) 98. (0.00000) RY*(15) C 1 s( 98.74%)p 0.01( 1.13%)d 0.00( 0.13%) 99. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 20.25%)d 3.94( 79.75%) 100. (0.00001) RY*(17) C 1 s( 1.59%)p35.30( 56.23%)d26.48( 42.18%) 101. (0.00000) RY*(18) C 1 s( 0.74%)p 1.39( 1.03%)d99.99( 98.22%) 102. (0.00000) RY*(19) C 1 s( 16.07%)p 3.69( 59.35%)d 1.53( 24.58%) 103. (0.00000) RY*(20) C 1 s( 0.45%)p 2.12( 0.94%)d99.99( 98.61%) 104. (0.00001) RY*(21) C 1 s( 33.36%)p 1.88( 62.73%)d 0.12( 3.91%) 105. (0.00000) RY*(22) C 1 s( 0.01%)p99.99( 2.69%)d99.99( 97.29%) 106. (0.01594) RY*( 1) C 2 s( 12.43%)p 7.03( 87.43%)d 0.01( 0.14%) -0.0000 0.0487 0.3487 -0.0054 -0.0186 -0.0000 -0.0000 -0.0000 -0.0000 0.0206 0.0912 -0.0115 0.0042 -0.0513 -0.9285 0.0190 0.0180 0.0000 -0.0000 -0.0000 -0.0000 -0.0241 0.0009 0.0139 0.0021 0.0231 0.0071 107. (0.00399) RY*( 2) C 2 s( 2.48%)p29.89( 74.15%)d 9.42( 23.37%) 0.0000 0.0155 -0.0617 0.1428 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0129 0.8421 0.1635 -0.0228 -0.0055 0.0637 -0.0186 -0.0232 0.0000 -0.0000 -0.0000 -0.0000 -0.4365 0.0537 -0.0736 0.0744 -0.1712 0.0006 108. (0.00193) RY*( 3) C 2 s( 12.47%)p 3.14( 39.13%)d 3.88( 48.40%) -0.0000 0.0073 0.3421 -0.0856 -0.0161 -0.0000 -0.0000 -0.0000 -0.0000 -0.0209 0.4910 -0.3338 0.0736 -0.0139 0.1747 -0.0270 0.0391 -0.0000 0.0000 0.0000 0.0000 0.6309 -0.0474 0.1167 -0.0558 0.2580 0.0213 109. (0.00142) RY*( 4) C 2 s( 0.00%)p 1.00( 34.92%)d 1.86( 65.08%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0425 -0.5289 0.1828 -0.1851 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1914 -0.1384 0.7417 0.2117 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 110. (0.00073) RY*( 5) C 2 s( 0.00%)p 1.00( 29.52%)d 2.39( 70.48%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0088 -0.5238 -0.0634 -0.1294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7795 0.2821 -0.1211 -0.0550 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 111. (0.00068) RY*( 6) C 2 s( 24.92%)p 1.52( 37.97%)d 1.49( 37.11%) 0.0000 -0.0054 0.4988 -0.0168 0.0117 -0.0000 -0.0000 -0.0000 -0.0000 0.0078 -0.0952 0.1796 -0.1468 -0.0416 0.1530 -0.4791 0.2492 -0.0000 0.0000 0.0000 0.0000 0.0994 -0.0530 -0.2462 0.0434 -0.5408 0.0587 112. (0.00033) RY*( 7) C 2 s( 21.96%)p 1.92( 42.13%)d 1.64( 35.91%) 0.0000 -0.0069 0.3733 -0.2716 0.0800 -0.0000 -0.0000 -0.0000 -0.0000 0.0043 -0.0956 -0.4143 0.4428 0.0021 0.1542 -0.1439 0.0032 -0.0000 0.0000 0.0000 0.0000 -0.5665 -0.0435 0.1268 -0.0668 0.1246 0.0142 113. (0.00021) RY*( 8) C 2 s( 36.96%)p 1.36( 50.43%)d 0.34( 12.61%) 0.0000 -0.0095 0.5723 0.1960 0.0593 0.0000 0.0000 0.0000 0.0000 0.0024 -0.0977 0.3332 -0.1896 -0.0076 0.2084 0.4333 -0.3414 0.0000 -0.0000 -0.0000 -0.0000 -0.0949 -0.0621 0.1735 0.2306 0.1376 -0.1051 114. (0.00013) RY*( 9) C 2 s( 15.69%)p 2.34( 36.64%)d 3.04( 47.67%) -0.0000 0.0028 -0.0837 0.1605 0.3523 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.0168 -0.3125 -0.3947 0.0020 -0.0277 -0.1672 0.2898 0.0000 -0.0000 -0.0000 -0.0000 -0.0797 0.0957 0.4966 0.4471 -0.0218 -0.1193 115. (0.00006) RY*(10) C 2 s( 2.14%)p24.16( 51.75%)d21.53( 46.11%) 116. (0.00006) RY*(11) C 2 s( 0.00%)p 1.00( 38.21%)d 1.62( 61.79%) 117. (0.00003) RY*(12) C 2 s( 65.42%)p 0.27( 17.47%)d 0.26( 17.11%) 118. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 96.66%)d 0.03( 3.34%) 119. (0.00000) RY*(14) C 2 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 120. (0.00001) RY*(15) C 2 s( 32.50%)p 1.18( 38.39%)d 0.90( 29.11%) 121. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 122. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 123. (0.00001) RY*(18) C 2 s( 1.49%)p 8.78( 13.05%)d57.50( 85.46%) 124. (0.00000) RY*(19) C 2 s( 60.54%)p 0.01( 0.86%)d 0.64( 38.61%) 125. (0.00000) RY*(20) C 2 s( 3.97%)p 4.27( 16.94%)d19.92( 79.09%) 126. (0.00000) RY*(21) C 2 s( 6.49%)p14.21( 92.15%)d 0.21( 1.36%) 127. (0.00001) RY*(22) C 2 s( 0.64%)p 2.49( 1.60%)d99.99( 97.75%) 128. (0.00719) RY*( 1) C 3 s( 3.28%)p27.51( 90.31%)d 1.95( 6.41%) 0.0000 0.0019 0.1793 -0.0223 0.0135 0.0000 0.0000 0.0000 0.0000 0.0179 -0.8981 0.0378 -0.0411 -0.0101 0.3047 0.0063 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0371 0.1266 0.0118 0.0796 -0.0741 0.1864 129. (0.00499) RY*( 2) C 3 s( 2.76%)p32.75( 90.53%)d 2.43( 6.71%) -0.0000 -0.0011 0.1661 0.0027 -0.0062 -0.0000 0.0000 0.0000 0.0000 0.0051 0.3399 -0.0248 -0.0052 0.0239 0.8860 -0.0007 -0.0587 -0.0000 -0.0000 -0.0000 -0.0000 0.1288 -0.1455 0.0249 0.0207 -0.1408 0.0920 130. (0.00116) RY*( 3) C 3 s( 66.60%)p 0.18( 11.86%)d 0.32( 21.54%) -0.0000 0.0078 0.8142 -0.0549 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0178 0.1182 -0.0374 -0.0016 0.0042 -0.2909 0.1344 0.0156 -0.0000 -0.0000 -0.0000 -0.0000 0.2646 0.0609 -0.0825 0.0894 -0.3410 0.1030 131. (0.00112) RY*( 4) C 3 s( 0.00%)p 1.00( 78.92%)d 0.27( 21.08%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0087 0.8827 0.0398 0.0918 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.3927 -0.2061 0.1129 -0.0376 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 132. (0.00067) RY*( 5) C 3 s( 16.85%)p 0.37( 6.22%)d 4.57( 76.93%) 0.0000 0.0074 0.4044 0.0689 -0.0122 -0.0000 0.0000 0.0000 0.0000 0.0009 -0.0260 -0.0117 0.0720 -0.0019 0.0542 0.0616 -0.2225 -0.0000 -0.0000 -0.0000 -0.0000 -0.0079 0.0407 0.4425 -0.2360 0.6637 -0.2748 133. (0.00050) RY*( 6) C 3 s( 3.58%)p 7.40( 26.46%)d19.56( 69.96%) -0.0000 -0.0031 0.0426 0.1842 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0042 0.1286 -0.0276 -0.1710 0.0130 0.0601 0.2161 -0.4094 -0.0000 -0.0000 -0.0000 -0.0000 -0.5740 0.5429 -0.0660 -0.0686 -0.2416 -0.0893 134. (0.00040) RY*( 7) C 3 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0070 -0.0785 -0.0528 -0.0281 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1708 0.1788 0.6305 0.7291 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 135. (0.00027) RY*( 8) C 3 s( 8.37%)p 1.84( 15.44%)d 9.10( 76.20%) 0.0000 0.0227 -0.1899 0.2123 0.0450 -0.0000 0.0000 0.0000 0.0000 -0.0040 -0.1105 0.0591 -0.2855 0.0092 -0.0494 0.2251 -0.0626 -0.0000 -0.0000 -0.0000 -0.0000 0.3301 -0.1294 0.4817 -0.3847 -0.4544 -0.2231 136. (0.00027) RY*( 9) C 3 s( 0.00%)p 1.00( 8.30%)d11.04( 91.70%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0026 -0.1498 0.2460 -0.0084 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6974 0.4626 -0.4511 0.1146 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 137. (0.00018) RY*(10) C 3 s( 4.65%)p 9.79( 45.48%)d10.74( 49.88%) -0.0000 0.0131 0.1595 -0.0464 0.1367 0.0000 -0.0000 -0.0000 -0.0000 -0.0196 0.0032 -0.4194 -0.0436 -0.0100 -0.0569 -0.5007 0.1500 -0.0000 -0.0000 -0.0000 -0.0000 -0.4845 -0.2824 0.3567 -0.0722 -0.2220 0.0511 138. (0.00012) RY*(11) C 3 s( 7.05%)p 9.92( 69.99%)d 3.25( 22.96%) -0.0000 -0.0121 0.0259 0.2497 0.0859 0.0000 0.0000 0.0000 0.0000 0.0015 -0.0334 -0.1941 -0.5539 -0.0017 -0.0223 -0.4974 -0.3261 -0.0000 -0.0000 -0.0000 -0.0000 0.3082 0.0294 -0.3240 0.0219 0.1428 -0.0890 139. (0.00006) RY*(12) C 3 s( 0.00%)p 1.00( 20.97%)d 3.77( 79.03%) 140. (0.00006) RY*(13) C 3 s( 7.03%)p 7.65( 53.81%)d 5.57( 39.16%) 141. (0.00006) RY*(14) C 3 s( 6.30%)p 4.33( 27.29%)d10.54( 66.40%) 142. (0.00004) RY*(15) C 3 s( 16.53%)p 2.70( 44.65%)d 2.35( 38.82%) 143. (0.00002) RY*(16) C 3 s( 6.89%)p11.59( 79.86%)d 1.92( 13.25%) 144. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 86.63%)d 0.15( 13.37%) 145. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 97.05%)d 0.03( 2.95%) 146. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 7.16%)d12.97( 92.84%) 147. (0.00000) RY*(20) C 3 s( 2.19%)p 0.20( 0.44%)d44.37( 97.36%) 148. (0.00000) RY*(21) C 3 s( 86.14%)p 0.10( 8.61%)d 0.06( 5.25%) 149. (0.00001) RY*(22) C 3 s( 61.88%)p 0.47( 29.18%)d 0.14( 8.94%) 150. (0.00533) RY*( 1) C 4 s( 0.15%)p99.99( 90.00%)d65.98( 9.85%) 0.0000 -0.0202 0.0227 0.0196 0.0137 0.0000 0.0000 0.0000 0.0000 0.0260 -0.6334 0.0617 -0.0320 0.0105 -0.6992 0.0646 -0.0084 -0.0000 -0.0000 0.0000 0.0000 0.0797 -0.2977 0.0400 0.0050 -0.0226 0.0371 151. (0.00170) RY*( 2) C 4 s( 1.88%)p51.74( 97.33%)d 0.42( 0.79%) -0.0000 0.0101 0.1124 0.0774 -0.0092 0.0000 -0.0000 0.0000 0.0000 -0.0217 -0.7155 0.1033 0.1507 0.0229 0.6375 -0.0808 -0.1190 -0.0000 -0.0000 0.0000 0.0000 -0.0702 0.0024 -0.0226 -0.0119 -0.0253 -0.0408 152. (0.00084) RY*( 3) C 4 s( 0.00%)p 1.00( 77.91%)d 0.28( 22.09%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0150 0.8305 0.2867 0.0835 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1967 -0.2187 0.3665 0.0085 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 153. (0.00072) RY*( 4) C 4 s( 21.85%)p 0.71( 15.60%)d 2.86( 62.54%) -0.0000 0.0015 0.4580 -0.0402 0.0847 -0.0000 -0.0000 -0.0000 0.0000 0.0035 -0.0345 0.2364 -0.0778 -0.0063 -0.1860 -0.1299 0.2034 0.0000 0.0000 -0.0000 -0.0000 -0.5659 0.3835 0.1143 -0.2061 0.1651 -0.2743 154. (0.00058) RY*( 5) C 4 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0135 0.0495 -0.0350 0.0692 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8011 0.1499 -0.4316 -0.3752 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 155. (0.00038) RY*( 6) C 4 s( 26.79%)p 1.28( 34.24%)d 1.45( 38.97%) -0.0000 0.0067 0.4812 -0.1726 -0.0808 -0.0000 -0.0000 -0.0000 0.0000 -0.0119 0.0129 -0.3406 0.3319 -0.0040 -0.0632 0.2987 -0.1506 -0.0000 -0.0000 0.0000 0.0000 -0.1671 0.1472 0.0253 0.1429 -0.3251 0.4619 156. (0.00025) RY*( 7) C 4 s( 25.26%)p 0.99( 25.02%)d 1.97( 49.72%) 0.0000 -0.0109 0.4505 -0.2146 -0.0583 -0.0000 -0.0000 -0.0000 0.0000 -0.0119 -0.0131 -0.4462 -0.0226 0.0033 0.0578 -0.0498 0.2108 0.0000 0.0000 -0.0000 -0.0000 0.2717 -0.2329 -0.2855 0.1376 0.3854 -0.3467 157. (0.00015) RY*( 8) C 4 s( 16.06%)p 0.69( 11.14%)d 4.53( 72.80%) -0.0000 0.0235 0.3874 -0.0661 0.0748 -0.0000 -0.0000 -0.0000 0.0000 -0.0201 0.0858 0.2050 -0.0410 -0.0145 0.0859 -0.1773 0.1446 0.0000 0.0000 -0.0000 -0.0000 0.5197 -0.1220 0.5474 -0.3061 -0.2080 0.0807 158. (0.00015) RY*( 9) C 4 s( 33.22%)p 1.19( 39.41%)d 0.82( 27.37%) 0.0000 -0.0033 0.1185 0.5605 -0.0632 -0.0000 -0.0000 -0.0000 0.0000 -0.0105 0.0668 0.1207 0.0526 0.0136 0.1076 0.4723 0.3706 -0.0000 -0.0000 0.0000 0.0000 -0.0862 -0.2440 0.1244 0.0275 0.3636 0.2415 159. (0.00013) RY*(10) C 4 s( 0.00%)p 1.00( 37.09%)d 1.70( 62.91%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0066 -0.5177 0.2866 -0.1439 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.3777 -0.4966 0.4846 -0.0707 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 160. (0.00008) RY*(11) C 4 s( 15.32%)p 1.95( 29.82%)d 3.58( 54.85%) 161. (0.00004) RY*(12) C 4 s( 4.59%)p10.12( 46.42%)d10.68( 48.99%) 162. (0.00005) RY*(13) C 4 s( 27.79%)p 1.17( 32.48%)d 1.43( 39.73%) 163. (0.00003) RY*(14) C 4 s( 3.73%)p20.38( 75.97%)d 5.45( 20.31%) 164. (0.00003) RY*(15) C 4 s( 0.00%)p 1.00( 54.60%)d 0.83( 45.40%) 165. (0.00001) RY*(16) C 4 s( 27.45%)p 1.83( 50.15%)d 0.82( 22.40%) 166. (0.00001) RY*(17) C 4 s( 0.67%)p75.11( 50.18%)d73.56( 49.15%) 167. (0.00002) RY*(18) C 4 s( 0.00%)p 1.00( 29.65%)d 2.37( 70.35%) 168. (0.00000) RY*(19) C 4 s( 93.92%)p 0.02( 1.71%)d 0.05( 4.37%) 169. (0.00000) RY*(20) C 4 s( 1.46%)p 0.43( 0.62%)d66.98( 97.91%) 170. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 171. (0.00000) RY*(22) C 4 s( 0.00%)p 1.00( 4.19%)d22.88( 95.81%) 172. (0.00609) RY*( 1) C 5 s( 0.12%)p99.99( 88.76%)d92.77( 11.12%) -0.0000 0.0177 0.0264 0.0115 0.0074 0.0000 0.0000 0.0000 0.0000 0.0005 -0.3724 -0.0128 0.0408 -0.0270 0.8613 -0.0588 0.0323 0.0000 0.0000 0.0000 0.0000 0.0456 -0.1301 -0.1639 0.1465 -0.0897 0.1892 173. (0.00285) RY*( 2) C 5 s( 1.26%)p76.83( 96.88%)d 1.48( 1.86%) 0.0000 0.0089 0.1115 0.0003 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0440 0.8991 -0.1532 -0.0940 0.0017 0.3541 -0.0220 0.0141 0.0000 0.0000 0.0000 0.0000 0.0741 -0.1103 -0.0211 0.0153 -0.0064 0.0157 174. (0.00100) RY*( 3) C 5 s( 55.16%)p 0.12( 6.81%)d 0.69( 38.03%) 0.0000 0.0017 0.7415 -0.0290 0.0297 0.0000 0.0000 0.0000 0.0000 0.0098 -0.0333 0.1104 -0.0287 -0.0120 -0.2120 0.0446 0.0822 0.0000 0.0000 0.0000 0.0000 0.2222 -0.0664 -0.2067 0.0810 -0.4651 0.2469 175. (0.00093) RY*( 4) C 5 s( 0.00%)p 1.00( 85.32%)d 0.17( 14.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0127 0.9046 0.1715 0.0727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0306 0.0453 0.3714 -0.0766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 176. (0.00037) RY*( 5) C 5 s( 0.00%)p 1.00( 13.13%)d 6.62( 86.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.2089 0.2375 -0.1768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4717 0.7089 0.3761 -0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 177. (0.00035) RY*( 6) C 5 s( 4.05%)p 9.94( 40.31%)d13.73( 55.64%) 0.0000 -0.0122 0.1121 0.1626 0.0371 0.0000 0.0000 0.0000 0.0000 0.0080 0.0367 0.3052 -0.4995 0.0025 0.0975 0.0729 -0.2103 0.0000 0.0000 0.0000 0.0000 -0.2727 0.5641 -0.3608 0.1060 0.1134 -0.0974 178. (0.00016) RY*( 7) C 5 s( 0.00%)p 1.00( 10.91%)d 8.17( 89.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 -0.2630 -0.1886 -0.0622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6216 0.0358 0.6103 -0.3617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 179. (0.00016) RY*( 8) C 5 s( 25.68%)p 0.71( 18.16%)d 2.19( 56.17%) 0.0000 -0.0028 0.4967 -0.0279 -0.0962 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0427 0.1592 0.2507 -0.0125 0.1245 0.1749 0.2121 0.0000 0.0000 0.0000 0.0000 0.1469 0.1189 0.2015 0.0023 0.6652 -0.2072 180. (0.00013) RY*( 9) C 5 s( 8.59%)p 1.31( 11.26%)d 9.33( 80.15%) -0.0000 0.0265 0.1952 -0.1558 -0.1511 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0387 -0.1081 -0.2033 -0.0230 0.1264 0.1366 0.1513 0.0000 0.0000 0.0000 0.0000 -0.5602 0.1348 0.5943 -0.2006 -0.2039 0.1854 181. (0.00009) RY*(10) C 5 s( 23.20%)p 1.44( 33.48%)d 1.87( 43.31%) 182. (0.00005) RY*(11) C 5 s( 17.86%)p 3.00( 53.50%)d 1.60( 28.64%) 183. (0.00003) RY*(12) C 5 s( 3.77%)p15.69( 59.19%)d 9.82( 37.03%) 184. (0.00001) RY*(13) C 5 s( 0.00%)p 1.00( 10.62%)d 8.42( 89.38%) 185. (0.00002) RY*(14) C 5 s( 26.09%)p 0.97( 25.40%)d 1.86( 48.51%) 186. (0.00002) RY*(15) C 5 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 187. (0.00002) RY*(16) C 5 s( 6.07%)p10.75( 65.23%)d 4.73( 28.70%) 188. (0.00002) RY*(17) C 5 s( 1.55%)p22.89( 35.42%)d40.74( 63.04%) 189. (0.00000) RY*(18) C 5 s( 95.33%)p 0.03( 2.66%)d 0.02( 2.01%) 190. (0.00001) RY*(19) C 5 s( 30.67%)p 1.82( 55.74%)d 0.44( 13.58%) 191. (0.00000) RY*(20) C 5 s( 0.72%)p10.18( 7.36%)d99.99( 91.92%) 192. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 193. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 91.45%)d 0.09( 8.55%) 194. (0.00681) RY*( 1) C 6 s( 0.40%)p99.99( 96.49%)d 7.74( 3.11%) 0.0000 0.0440 -0.0358 0.0269 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.7007 -0.0321 -0.0158 0.0280 0.6842 -0.0005 -0.0598 0.0000 0.0000 -0.0000 0.0000 -0.1255 0.0734 0.0212 0.0693 0.0293 0.0621 195. (0.00374) RY*( 2) C 6 s( 0.42%)p99.99( 93.06%)d15.61( 6.52%) -0.0000 -0.0023 -0.0066 0.0643 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0165 0.6492 -0.0005 0.0356 0.0007 0.7095 -0.0518 -0.0400 0.0000 0.0000 -0.0000 0.0000 0.1997 -0.1242 0.0290 0.0419 -0.0832 -0.0207 196. (0.00156) RY*( 3) C 6 s( 0.00%)p 1.00( 8.49%)d10.77( 91.51%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0181 -0.1602 0.2395 0.0396 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8843 0.0311 -0.3520 0.0904 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 197. (0.00143) RY*( 4) C 6 s( 20.02%)p 0.17( 3.47%)d 3.82( 76.51%) 0.0000 0.0140 0.4369 0.0947 0.0121 0.0000 0.0000 0.0000 0.0000 -0.0128 0.0008 -0.0800 -0.0036 0.0155 -0.0117 0.1078 -0.1270 0.0000 0.0000 -0.0000 0.0000 -0.1208 -0.0153 0.6377 0.1863 0.1238 -0.5419 198. (0.00080) RY*( 5) C 6 s( 41.52%)p 0.05( 2.06%)d 1.36( 56.42%) -0.0000 -0.0036 0.6416 -0.0589 -0.0004 -0.0000 0.0000 0.0000 0.0000 -0.0139 0.0256 0.1143 -0.0529 0.0045 0.0072 0.0127 0.0604 0.0000 0.0000 -0.0000 0.0000 0.2037 0.1282 0.0078 0.1890 0.3570 0.5858 199. (0.00063) RY*( 6) C 6 s( 1.24%)p20.29( 25.25%)d59.07( 73.51%) -0.0000 0.0071 0.1024 0.0410 -0.0152 -0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0459 -0.1426 0.1981 -0.0032 -0.0231 -0.3201 0.2962 -0.0000 -0.0000 0.0000 -0.0000 -0.3234 -0.7704 0.0457 0.0964 0.0097 0.1597 200. (0.00053) RY*( 7) C 6 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0076 0.0850 -0.0021 -0.0192 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.3886 -0.0089 0.8353 -0.3788 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 201. (0.00040) RY*( 8) C 6 s( 23.01%)p 0.60( 13.85%)d 2.74( 63.14%) 0.0000 -0.0041 0.4710 -0.0795 -0.0443 0.0000 -0.0000 -0.0000 -0.0000 -0.0052 -0.0053 0.1232 -0.0373 0.0084 0.0835 0.2541 -0.2241 0.0000 0.0000 -0.0000 0.0000 -0.2045 -0.2202 -0.4327 -0.5560 -0.0359 -0.2083 202. (0.00034) RY*( 9) C 6 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0132 0.9265 -0.1587 0.1653 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1584 -0.0851 -0.0610 0.2300 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 203. (0.00018) RY*(10) C 6 s( 0.00%)p 1.00( 46.50%)d 1.15( 53.50%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0062 -0.0526 -0.6539 -0.1862 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1336 0.7160 -0.0279 0.0603 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 204. (0.00013) RY*(11) C 6 s( 1.65%)p21.62( 35.62%)d38.06( 62.73%) -0.0000 0.0078 0.0923 0.0513 -0.0725 -0.0000 -0.0000 -0.0000 -0.0000 -0.0180 -0.2277 -0.3084 0.3016 -0.0022 -0.0443 0.2995 0.1622 -0.0000 -0.0000 0.0000 -0.0000 0.7232 -0.2277 0.0054 -0.0839 -0.1995 -0.0748 205. (0.00011) RY*(12) C 6 s( 16.31%)p 0.55( 8.94%)d 4.58( 74.75%) 0.0000 -0.0130 -0.2759 0.2822 -0.0847 0.0000 0.0000 0.0000 0.0000 -0.0170 0.0387 -0.2390 -0.1256 0.0105 0.0232 0.1171 0.0198 0.0000 0.0000 -0.0000 0.0000 0.0667 -0.1131 0.0080 -0.2867 0.8041 -0.0374 206. (0.00006) RY*(13) C 6 s( 12.68%)p 4.69( 59.40%)d 2.20( 27.93%) 207. (0.00002) RY*(14) C 6 s( 0.54%)p99.99( 90.35%)d16.85( 9.11%) 208. (0.00001) RY*(15) C 6 s( 9.93%)p 7.93( 78.78%)d 1.14( 11.29%) 209. (0.00002) RY*(16) C 6 s( 87.30%)p 0.01( 1.01%)d 0.13( 11.69%) 210. (0.00002) RY*(17) C 6 s( 15.65%)p 3.10( 48.58%)d 2.29( 35.77%) 211. (0.00002) RY*(18) C 6 s( 30.23%)p 1.32( 39.87%)d 0.99( 29.90%) 212. (0.00000) RY*(19) C 6 s( 39.36%)p 0.08( 3.26%)d 1.46( 57.38%) 213. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 3.91%)d24.60( 96.09%) 214. (0.00001) RY*(21) C 6 s( 0.00%)p 1.00( 97.45%)d 0.03( 2.55%) 215. (0.00000) RY*(22) C 6 s( 0.00%)p 1.00( 51.81%)d 0.93( 48.19%) 216. (0.00515) RY*( 1) C 7 s( 0.43%)p99.99( 89.45%)d23.62( 10.12%) -0.0000 0.0160 0.0562 0.0223 -0.0193 0.0000 0.0000 0.0000 0.0000 0.0120 -0.6812 0.0788 -0.0146 0.0158 -0.6329 0.1416 -0.0556 0.0000 0.0000 0.0000 0.0000 -0.1119 0.2793 -0.0251 -0.0313 0.0527 -0.0792 217. (0.00147) RY*( 2) C 7 s( 0.00%)p 1.00( 90.61%)d 0.10( 9.39%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0185 0.8769 0.3697 0.0026 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.2058 0.1214 -0.1919 0.0020 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 218. (0.00138) RY*( 3) C 7 s( 0.04%)p99.99( 97.96%)d47.74( 1.99%) 0.0000 0.0129 -0.0074 -0.0121 -0.0070 -0.0000 -0.0000 -0.0000 -0.0000 0.0246 0.6576 -0.1857 -0.1564 -0.0306 -0.6503 0.1804 0.1768 -0.0000 -0.0000 -0.0000 -0.0000 -0.1160 0.0513 -0.0075 -0.0092 0.0418 -0.0441 219. (0.00090) RY*( 4) C 7 s( 48.62%)p 0.11( 5.55%)d 0.94( 45.83%) 0.0000 -0.0025 0.6970 0.0014 -0.0203 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0380 0.0897 0.0219 -0.0038 -0.1811 -0.0190 0.1090 0.0000 0.0000 0.0000 0.0000 0.5193 -0.4243 -0.0772 0.0465 -0.0183 0.0089 220. (0.00042) RY*( 5) C 7 s( 0.00%)p 1.00( 15.59%)d 5.41( 84.41%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0091 0.1960 -0.3192 0.1248 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.5199 -0.3297 0.6347 0.2493 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 221. (0.00027) RY*( 6) C 7 s( 11.96%)p 2.12( 25.41%)d 5.24( 62.63%) 0.0000 0.0049 -0.0848 0.3351 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0041 0.0298 -0.3595 0.2822 0.0014 -0.0154 -0.0038 -0.2099 -0.0000 -0.0000 -0.0000 -0.0000 0.3834 0.0963 0.3913 -0.3008 0.2621 -0.3971 222. (0.00027) RY*( 7) C 7 s( 38.17%)p 0.87( 33.25%)d 0.75( 28.58%) 0.0000 -0.0103 0.5543 0.2725 0.0082 0.0000 0.0000 0.0000 0.0000 -0.0276 -0.0391 -0.4772 0.1194 -0.0052 0.1677 -0.1446 0.1978 0.0000 0.0000 0.0000 0.0000 -0.4748 0.2359 -0.0316 0.0217 -0.0198 0.0536 223. (0.00018) RY*( 8) C 7 s( 0.00%)p 1.00( 27.39%)d 2.65( 72.61%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0226 0.0712 0.5180 0.0056 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5179 -0.3027 0.5765 -0.1842 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 224. (0.00013) RY*( 9) C 7 s( 9.69%)p 5.48( 53.11%)d 3.84( 37.21%) 0.0000 0.0158 0.2902 0.0162 0.1102 0.0000 0.0000 0.0000 0.0000 -0.0062 0.2069 0.5709 0.2798 -0.0045 -0.0168 0.0731 -0.2800 -0.0000 -0.0000 -0.0000 -0.0000 -0.3557 0.0067 0.2581 -0.3302 -0.1987 -0.1743 225. (0.00010) RY*(10) C 7 s( 6.64%)p 1.71( 11.33%)d12.35( 82.03%) 226. (0.00007) RY*(11) C 7 s( 11.72%)p 1.77( 20.71%)d 5.77( 67.57%) 227. (0.00005) RY*(12) C 7 s( 0.00%)p 1.00( 51.59%)d 0.94( 48.41%) 228. (0.00005) RY*(13) C 7 s( 8.54%)p 4.24( 36.27%)d 6.46( 55.19%) 229. (0.00003) RY*(14) C 7 s( 10.65%)p 5.24( 55.84%)d 3.14( 33.50%) 230. (0.00002) RY*(15) C 7 s( 52.34%)p 0.78( 40.72%)d 0.13( 6.94%) 231. (0.00002) RY*(16) C 7 s( 14.73%)p 2.59( 38.08%)d 3.20( 47.19%) 232. (0.00000) RY*(17) C 7 s( 81.12%)p 0.17( 13.52%)d 0.07( 5.36%) 233. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 94.92%)d 0.05( 5.08%) 234. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 15.59%)d 5.41( 84.41%) 235. (0.00000) RY*(20) C 7 s( 1.89%)p 3.67( 6.92%)d48.34( 91.20%) 236. (0.00001) RY*(21) C 7 s( 3.54%)p20.35( 72.07%)d 6.88( 24.38%) 237. (0.00001) RY*(22) C 7 s( 0.00%)p 1.00( 4.35%)d21.99( 95.65%) 238. (0.00671) RY*( 1) C 8 s( 0.10%)p99.99( 91.91%)d83.27( 7.99%) -0.0000 0.0289 0.0046 -0.0102 -0.0000 -0.0000 -0.0000 -0.0000 -0.0108 0.3366 -0.0165 0.0161 0.0301 -0.8967 0.0007 -0.0115 -0.0000 -0.0000 -0.0000 -0.0000 0.0207 -0.0926 -0.0934 0.1191 -0.0926 0.1986 239. (0.00327) RY*( 2) C 8 s( 0.31%)p99.99( 96.91%)d 9.05( 2.79%) 0.0000 0.0114 0.0452 -0.0301 -0.0000 -0.0000 -0.0000 -0.0000 -0.0367 -0.9235 0.0463 0.0854 0.0029 -0.3149 0.0784 -0.0129 -0.0000 -0.0000 -0.0000 -0.0000 0.0750 -0.1038 -0.1004 0.0355 -0.0108 0.0032 240. (0.00085) RY*( 3) C 8 s( 0.00%)p 1.00( 64.58%)d 0.55( 35.42%) 0.0000 0.0000 0.0000 0.0000 0.0046 0.7554 0.2715 0.0392 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.1165 -0.3515 -0.4653 0.0229 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 241. (0.00056) RY*( 4) C 8 s( 17.01%)p 1.40( 23.84%)d 3.48( 59.15%) 0.0000 -0.0187 0.4088 -0.0515 -0.0000 0.0000 0.0000 0.0000 0.0041 -0.0252 -0.3495 0.3147 -0.0069 0.0364 0.0272 0.1199 -0.0000 -0.0000 -0.0000 -0.0000 -0.5265 0.4000 -0.3037 0.2117 0.0165 0.1303 242. (0.00049) RY*( 5) C 8 s( 27.73%)p 0.45( 12.48%)d 2.16( 59.79%) 0.0000 -0.0201 0.5262 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0121 0.0620 0.0368 -0.2644 -0.0157 0.2051 0.0759 -0.0383 0.0000 0.0000 0.0000 0.0000 0.4036 -0.2690 -0.4352 0.2059 -0.3012 0.2004 243. (0.00044) RY*( 6) C 8 s( 0.00%)p 1.00( 5.84%)d16.11( 94.16%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0044 0.1970 0.0975 0.1006 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6255 0.6599 -0.2593 0.2181 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 244. (0.00032) RY*( 7) C 8 s( 7.86%)p 2.04( 16.03%)d 9.68( 76.11%) 0.0000 -0.0207 0.2757 0.0463 -0.0000 0.0000 0.0000 0.0000 -0.0066 0.0352 -0.1042 -0.3300 -0.0009 -0.1167 0.1160 0.1103 -0.0000 -0.0000 -0.0000 -0.0000 0.0961 -0.0356 -0.0657 0.0627 0.8153 -0.2787 245. (0.00024) RY*( 8) C 8 s( 21.26%)p 0.83( 17.71%)d 2.87( 61.03%) -0.0000 0.0417 0.4520 -0.0809 -0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0029 -0.2703 0.1279 0.0119 -0.0599 0.2801 -0.0719 -0.0000 -0.0000 -0.0000 -0.0000 0.2936 0.1617 0.6734 -0.1646 -0.0997 0.0867 246. (0.00014) RY*( 9) C 8 s( 17.70%)p 2.87( 50.86%)d 1.78( 31.43%) -0.0000 0.0078 0.4167 0.0582 0.0000 0.0000 0.0000 0.0000 0.0172 0.0355 0.6305 0.2164 0.0103 0.0062 -0.1443 0.2041 0.0000 0.0000 0.0000 0.0000 -0.3384 -0.3516 0.2655 0.0191 0.0692 0.0238 247. (0.00014) RY*(10) C 8 s( 0.00%)p 1.00( 71.05%)d 0.41( 28.95%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0057 -0.5366 0.6388 -0.1203 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.2361 -0.3216 -0.3163 0.1741 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 248. (0.00008) RY*(11) C 8 s( 12.89%)p 5.21( 67.15%)d 1.55( 19.96%) 249. (0.00005) RY*(12) C 8 s( 1.73%)p32.92( 57.03%)d23.80( 41.23%) 250. (0.00001) RY*(13) C 8 s( 84.44%)p 0.14( 11.56%)d 0.05( 4.00%) 251. (0.00001) RY*(14) C 8 s( 0.00%)p 1.00( 25.65%)d 2.90( 74.35%) 252. (0.00001) RY*(15) C 8 s( 1.21%)p43.35( 52.35%)d38.46( 46.44%) 253. (0.00002) RY*(16) C 8 s( 0.00%)p 1.00( 33.15%)d 2.02( 66.85%) 254. (0.00001) RY*(17) C 8 s( 0.74%)p99.99( 86.09%)d17.82( 13.17%) 255. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 3.57%)d27.01( 96.43%) 256. (0.00000) RY*(19) C 8 s( 2.88%)p 0.71( 2.06%)d33.02( 95.06%) 257. (0.00001) RY*(20) C 8 s( 0.00%)p 1.00( 96.20%)d 0.04( 3.80%) 258. (0.00001) RY*(21) C 8 s( 4.59%)p 3.07( 14.06%)d17.74( 81.36%) 259. (0.00113) RY*( 1) H 9 s( 97.43%)p 0.03( 2.57%) -0.0030 0.9871 0.0003 0.0000 -0.1599 0.0113 260. (0.00018) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 261. (0.00016) RY*( 3) H 9 s( 87.15%)p 0.15( 12.85%) 0.0063 -0.0007 0.9335 0.0000 -0.0277 -0.3574 262. (0.00005) RY*( 4) H 9 s( 2.63%)p37.05( 97.37%) 263. (0.00005) RY*( 5) H 9 s( 12.83%)p 6.79( 87.17%) 264. (0.00078) RY*( 1) H 10 s( 98.21%)p 0.02( 1.79%) -0.0014 0.9910 0.0017 0.0000 0.1011 -0.0875 265. (0.00025) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 266. (0.00016) RY*( 3) H 10 s( 99.17%)p 0.01( 0.83%) 0.0011 -0.0063 0.9958 0.0000 -0.0295 -0.0860 267. (0.00006) RY*( 4) H 10 s( 1.09%)p90.46( 98.91%) 268. (0.00004) RY*( 5) H 10 s( 1.56%)p63.02( 98.44%) 269. (0.00588) RY*( 1) O 11 s( 27.92%)p 2.52( 70.30%)d 0.06( 1.78%) 0.0000 0.0034 0.5284 0.0022 0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0022 -0.2408 -0.0830 -0.0007 -0.0280 0.7974 -0.0374 0.0057 -0.0000 -0.0000 0.0000 0.0000 0.0041 -0.0317 0.0690 0.0590 0.0441 0.0810 270. (0.00361) RY*( 2) O 11 s( 0.00%)p 1.00( 97.85%)d 0.02( 2.15%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0016 0.9347 -0.3235 0.0175 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0819 0.0192 0.1101 0.0478 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 271. (0.00202) RY*( 3) O 11 s( 2.56%)p37.18( 95.21%)d 0.87( 2.23%) 0.0000 0.0060 0.1599 0.0041 0.0007 0.0000 0.0000 -0.0000 -0.0000 -0.0179 -0.8127 -0.2753 0.0342 -0.0091 -0.3989 -0.2192 0.0843 0.0000 0.0000 -0.0000 -0.0000 0.0179 0.0945 0.1078 -0.0087 0.0369 0.0054 272. (0.00103) RY*( 4) O 11 s( 4.54%)p15.45( 70.09%)d 5.59( 25.37%) 0.0000 -0.0176 0.2103 -0.0171 -0.0235 0.0000 0.0000 -0.0000 -0.0000 -0.0120 0.0931 -0.6215 -0.0140 -0.0110 -0.1054 0.5411 0.0400 0.0000 0.0000 -0.0000 0.0000 -0.0387 0.0186 -0.4462 0.0489 -0.2231 0.0254 273. (0.00059) RY*( 5) O 11 s( 55.99%)p 0.66( 36.80%)d 0.13( 7.21%) 0.0000 0.0032 0.7395 0.1143 -0.0009 -0.0000 0.0000 -0.0000 0.0000 0.0172 0.1939 0.4079 0.0937 -0.0178 -0.3884 0.0615 -0.0019 -0.0000 -0.0000 0.0000 0.0000 0.2544 0.0628 -0.0329 0.0152 -0.0052 0.0461 274. (0.00033) RY*( 6) O 11 s( 0.00%)p 1.00( 92.92%)d 0.08( 7.08%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0018 0.2893 0.9193 -0.0196 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0433 0.0239 0.2480 -0.0826 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 275. (0.00028) RY*( 7) O 11 s( 8.00%)p 7.90( 63.19%)d 3.60( 28.81%) -0.0000 0.0129 0.2603 0.1093 0.0091 0.0000 0.0000 -0.0000 -0.0000 -0.0212 0.4171 -0.4183 0.0267 -0.0015 -0.1282 -0.5113 0.0624 -0.0000 -0.0000 -0.0000 0.0000 -0.4883 -0.0342 0.1860 -0.0362 0.1026 -0.0458 276. (0.00013) RY*( 8) O 11 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0056 0.0393 -0.0039 0.0430 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7661 0.6305 0.0724 0.0824 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 277. (0.00007) RY*( 9) O 11 s( 0.32%)p75.97( 24.06%)d99.99( 75.62%) 278. (0.00005) RY*(10) O 11 s( 0.81%)p58.95( 47.46%)d64.26( 51.74%) 279. (0.00005) RY*(11) O 11 s( 0.28%)p99.99( 41.52%)d99.99( 58.21%) 280. (0.00003) RY*(12) O 11 s( 12.23%)p 5.64( 68.96%)d 1.54( 18.81%) 281. (0.00002) RY*(13) O 11 s( 11.64%)p 4.03( 46.91%)d 3.56( 41.46%) 282. (0.00003) RY*(14) O 11 s( 0.00%)p 1.00( 2.55%)d38.16( 97.45%) 283. (0.00000) RY*(15) O 11 s( 0.00%)p 1.00( 6.17%)d15.20( 93.83%) 284. (0.00000) RY*(16) O 11 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 285. (0.00000) RY*(17) O 11 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 286. (0.00000) RY*(18) O 11 s( 0.86%)p13.56( 11.63%)d99.99( 87.51%) 287. (0.00000) RY*(19) O 11 s( 75.23%)p 0.25( 18.44%)d 0.08( 6.33%) 288. (0.00000) RY*(20) O 11 s( 0.10%)p24.37( 2.37%)d99.99( 97.53%) 289. (0.00000) RY*(21) O 11 s( 99.26%)p 0.01( 0.64%)d 0.00( 0.10%) 290. (0.00000) RY*(22) O 11 s( 0.27%)p10.94( 2.93%)d99.99( 96.80%) 291. (0.00277) RY*( 1) C 12 s( 34.92%)p 1.52( 53.12%)d 0.34( 11.96%) 0.0000 -0.0169 0.5906 0.0030 0.0089 0.0000 -0.0000 -0.0000 -0.0000 -0.0071 -0.6957 0.0006 0.0557 -0.0508 -0.1550 0.1165 0.0626 0.0000 -0.0000 0.0000 0.0000 -0.0843 -0.0069 -0.2574 0.0622 -0.2039 0.0267 292. (0.00225) RY*( 2) C 12 s( 15.72%)p 4.31( 67.78%)d 1.05( 16.50%) 0.0000 0.0134 0.3942 0.0391 -0.0104 0.0000 -0.0000 -0.0000 -0.0000 0.0081 0.2842 0.0144 -0.0004 -0.0155 0.7720 0.0060 0.0223 0.0000 -0.0000 0.0000 0.0000 0.1082 0.0334 -0.3213 0.0070 -0.0675 -0.2105 293. (0.00179) RY*( 3) C 12 s( 0.00%)p 1.00( 48.26%)d 1.07( 51.74%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0279 0.5349 0.4194 0.1405 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.4640 0.2597 -0.4615 -0.1475 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 294. (0.00149) RY*( 4) C 12 s( 12.46%)p 5.80( 72.32%)d 1.22( 15.21%) 0.0000 -0.0066 0.3411 -0.0886 0.0208 0.0000 0.0000 0.0000 0.0000 -0.0215 0.5881 -0.0051 -0.0171 -0.0336 -0.5759 0.0325 0.2067 -0.0000 0.0000 -0.0000 -0.0000 0.1443 0.0032 -0.3230 0.0798 -0.1297 -0.0613 295. (0.00128) RY*( 5) C 12 s( 0.00%)p 1.00( 71.67%)d 0.40( 28.33%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0006 0.7455 -0.3728 0.1479 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5261 0.0463 0.0662 0.0046 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 296. (0.00037) RY*( 6) C 12 s( 37.84%)p 1.18( 44.47%)d 0.47( 17.68%) 0.0000 -0.0056 0.2568 0.5590 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0018 0.1394 -0.1209 0.3936 -0.0032 -0.0402 -0.4634 -0.1985 0.0000 -0.0000 0.0000 -0.0000 -0.1688 0.0999 0.1292 0.1696 0.0834 0.2932 297. (0.00028) RY*( 7) C 12 s( 1.79%)p11.48( 20.55%)d43.37( 77.66%) -0.0000 -0.0058 0.1079 -0.0636 -0.0467 -0.0000 -0.0000 0.0000 0.0000 0.0275 0.0731 0.4020 0.0042 0.0006 -0.1000 0.0001 -0.1667 0.0000 -0.0000 -0.0000 0.0000 -0.6695 0.1217 -0.0174 -0.0308 0.3109 -0.4643 298. (0.00018) RY*( 8) C 12 s( 1.63%)p47.20( 77.10%)d13.02( 21.27%) -0.0000 0.0043 0.1118 -0.0138 -0.0602 0.0000 0.0000 -0.0000 -0.0000 -0.0025 0.1656 -0.3245 0.3352 0.0073 -0.0292 0.5604 -0.4592 -0.0000 0.0000 0.0000 -0.0000 -0.1295 -0.1314 0.1753 -0.3165 -0.2171 -0.0254 299. (0.00018) RY*( 9) C 12 s( 0.00%)p 1.00( 54.18%)d 0.85( 45.82%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0022 0.1353 0.5189 -0.5043 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.2470 0.3532 0.2853 0.4370 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 300. (0.00013) RY*(10) C 12 s( 0.00%)p 1.00( 29.11%)d 2.44( 70.89%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0147 0.1044 -0.5276 -0.0398 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.5816 0.3571 0.2858 0.4017 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 301. (0.00010) RY*(11) C 12 s( 9.47%)p 5.30( 50.22%)d 4.26( 40.31%) -0.0000 -0.0028 -0.1418 0.2649 0.0664 0.0000 0.0000 0.0000 0.0000 0.0149 0.0571 -0.4900 -0.4344 0.0126 0.0417 0.0024 0.2609 -0.0000 -0.0000 0.0000 -0.0000 -0.5516 -0.0465 -0.1306 -0.0143 -0.2818 0.0034 302. (0.00006) RY*(12) C 12 s( 12.23%)p 1.65( 20.17%)d 5.53( 67.61%) 303. (0.00004) RY*(13) C 12 s( 0.00%)p 1.00( 16.50%)d 5.06( 83.50%) 304. (0.00003) RY*(14) C 12 s( 11.74%)p 6.40( 75.13%)d 1.12( 13.14%) 305. (0.00003) RY*(15) C 12 s( 12.90%)p 2.80( 36.13%)d 3.95( 50.97%) 306. (0.00000) RY*(16) C 12 s( 0.00%)p 1.00( 13.87%)d 6.21( 86.13%) 307. (0.00001) RY*(17) C 12 s( 55.08%)p 0.70( 38.34%)d 0.12( 6.58%) 308. (0.00001) RY*(18) C 12 s( 0.77%)p10.31( 7.90%)d99.99( 91.33%) 309. (0.00000) RY*(19) C 12 s( 92.37%)p 0.07( 6.28%)d 0.01( 1.35%) 310. (0.00000) RY*(20) C 12 s( 0.26%)p74.49( 19.45%)d99.99( 80.29%) 311. (0.00000) RY*(21) C 12 s( 0.64%)p18.19( 11.57%)d99.99( 87.79%) 312. (0.00000) RY*(22) C 12 s( 0.00%)p 1.00( 66.53%)d 0.50( 33.47%) 313. (0.00337) RY*( 1) C 13 s( 0.00%)p 1.00( 96.60%)d 0.04( 3.40%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0265 0.9758 -0.0194 -0.1127 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0846 -0.1638 -0.0000 0.0000 -0.0000 0.0000 314. (0.00297) RY*( 2) C 13 s( 15.42%)p 4.44( 68.41%)d 1.05( 16.17%) 0.0000 -0.0100 0.3917 -0.0260 -0.0016 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0165 -0.8198 -0.1081 0.0067 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0197 -0.1804 0.1677 -0.3173 315. (0.00193) RY*( 3) C 13 s( 0.00%)p 1.00( 89.40%)d 0.12( 10.60%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0338 0.9295 0.1504 0.0793 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.2681 0.1847 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 316. (0.00043) RY*( 4) C 13 s( 63.60%)p 0.48( 30.47%)d 0.09( 5.93%) 0.0000 -0.0006 0.7949 0.0555 0.0326 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0354 0.4469 -0.0761 -0.3129 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.1968 -0.0157 0.0813 -0.1172 317. (0.00026) RY*( 5) C 13 s( 0.00%)p 1.00( 16.43%)d 5.08( 83.57%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0285 -0.1179 -0.3844 0.0432 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8862 -0.2242 -0.0000 -0.0000 0.0000 -0.0000 318. (0.00025) RY*( 6) C 13 s( 52.68%)p 0.60( 31.41%)d 0.30( 15.91%) -0.0000 0.0013 0.3017 0.6600 -0.0102 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0004 -0.0850 0.3187 0.4531 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.1042 0.0451 -0.0915 0.3713 319. (0.00023) RY*( 7) C 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0171 0.9999 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 320. (0.00009) RY*( 8) C 13 s( 0.00%)p 1.00( 97.82%)d 0.02( 2.18%) 321. (0.00006) RY*( 9) C 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 322. (0.00006) RY*(10) C 13 s( 0.00%)p 1.00( 17.66%)d 4.66( 82.34%) 323. (0.00003) RY*(11) C 13 s( 0.00%)p 1.00( 59.81%)d 0.67( 40.19%) 324. (0.00004) RY*(12) C 13 s( 9.53%)p 0.19( 1.76%)d 9.30( 88.70%) 325. (0.00003) RY*(13) C 13 s( 0.00%)p 1.00( 3.42%)d28.23( 96.58%) 326. (0.00002) RY*(14) C 13 s( 0.00%)p 1.00( 85.83%)d 0.17( 14.17%) 327. (0.00000) RY*(15) C 13 s( 99.66%)p 0.00( 0.03%)d 0.00( 0.31%) 328. (0.00001) RY*(16) C 13 s( 8.49%)p 9.23( 78.35%)d 1.55( 13.16%) 329. (0.00000) RY*(17) C 13 s( 9.00%)p 8.86( 79.71%)d 1.26( 11.30%) 330. (0.00000) RY*(18) C 13 s( 0.00%)p 1.00( 43.68%)d 1.29( 56.32%) 331. (0.00001) RY*(19) C 13 s( 33.58%)p 0.14( 4.64%)d 1.84( 61.78%) 332. (0.00001) RY*(20) C 13 s( 6.33%)p 0.38( 2.38%)d14.42( 91.29%) 333. (0.00001) RY*(21) C 13 s( 1.62%)p 1.89( 3.07%)d58.83( 95.31%) 334. (0.00000) RY*(22) C 13 s( 0.00%)p 1.00( 89.55%)d 0.12( 10.45%) 335. (0.00277) RY*( 1) C 14 s( 34.92%)p 1.52( 53.12%)d 0.34( 11.96%) 0.0000 -0.0169 0.5906 0.0030 0.0089 0.0000 -0.0000 -0.0000 -0.0000 0.0071 0.6957 -0.0006 -0.0557 -0.0508 -0.1550 0.1165 0.0626 -0.0000 0.0000 0.0000 0.0000 0.0843 0.0069 -0.2574 0.0622 -0.2039 0.0267 336. (0.00225) RY*( 2) C 14 s( 15.72%)p 4.31( 67.78%)d 1.05( 16.50%) 0.0000 0.0134 0.3942 0.0391 -0.0104 0.0000 -0.0000 -0.0000 -0.0000 -0.0081 -0.2842 -0.0144 0.0004 -0.0155 0.7720 0.0060 0.0223 -0.0000 0.0000 0.0000 0.0000 -0.1082 -0.0334 -0.3213 0.0070 -0.0675 -0.2105 337. (0.00179) RY*( 3) C 14 s( 0.00%)p 1.00( 48.26%)d 1.07( 51.74%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0279 0.5349 0.4194 0.1405 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.4640 -0.2597 -0.4615 -0.1475 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 338. (0.00149) RY*( 4) C 14 s( 12.46%)p 5.80( 72.32%)d 1.22( 15.21%) 0.0000 -0.0066 0.3411 -0.0886 0.0208 -0.0000 0.0000 0.0000 0.0000 0.0215 -0.5881 0.0051 0.0171 -0.0336 -0.5759 0.0325 0.2067 0.0000 -0.0000 -0.0000 -0.0000 -0.1443 -0.0032 -0.3230 0.0798 -0.1297 -0.0613 339. (0.00128) RY*( 5) C 14 s( 0.00%)p 1.00( 71.67%)d 0.40( 28.33%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0006 -0.7455 0.3728 -0.1479 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5261 0.0463 -0.0662 -0.0046 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 340. (0.00037) RY*( 6) C 14 s( 37.84%)p 1.18( 44.47%)d 0.47( 17.68%) 0.0000 -0.0056 0.2568 0.5590 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0018 -0.1394 0.1209 -0.3936 -0.0032 -0.0402 -0.4634 -0.1985 -0.0000 0.0000 0.0000 0.0000 0.1688 -0.0999 0.1292 0.1696 0.0834 0.2932 341. (0.00028) RY*( 7) C 14 s( 1.79%)p11.48( 20.55%)d43.37( 77.66%) 0.0000 -0.0058 0.1079 -0.0636 -0.0467 -0.0000 -0.0000 -0.0000 0.0000 -0.0275 -0.0731 -0.4020 -0.0042 0.0006 -0.1000 0.0001 -0.1667 0.0000 0.0000 -0.0000 -0.0000 0.6695 -0.1217 -0.0174 -0.0308 0.3109 -0.4643 342. (0.00018) RY*( 8) C 14 s( 1.63%)p47.20( 77.10%)d13.02( 21.27%) -0.0000 0.0043 0.1118 -0.0138 -0.0602 -0.0000 -0.0000 0.0000 0.0000 0.0025 -0.1656 0.3245 -0.3352 0.0073 -0.0292 0.5604 -0.4592 -0.0000 0.0000 -0.0000 -0.0000 0.1295 0.1314 0.1753 -0.3165 -0.2171 -0.0254 343. (0.00018) RY*( 9) C 14 s( 0.00%)p 1.00( 54.18%)d 0.85( 45.82%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0022 0.1353 0.5189 -0.5043 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.2470 -0.3532 0.2853 0.4370 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 344. (0.00013) RY*(10) C 14 s( 0.00%)p 1.00( 29.11%)d 2.44( 70.89%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0147 -0.1044 0.5276 0.0398 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.5816 0.3571 -0.2858 -0.4017 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 345. (0.00010) RY*(11) C 14 s( 9.47%)p 5.30( 50.22%)d 4.26( 40.31%) 0.0000 -0.0028 -0.1418 0.2649 0.0664 0.0000 0.0000 -0.0000 0.0000 -0.0149 -0.0571 0.4900 0.4344 0.0126 0.0417 0.0024 0.2609 0.0000 -0.0000 0.0000 0.0000 0.5516 0.0465 -0.1306 -0.0143 -0.2818 0.0034 346. (0.00006) RY*(12) C 14 s( 12.23%)p 1.65( 20.17%)d 5.53( 67.61%) 347. (0.00004) RY*(13) C 14 s( 0.00%)p 1.00( 16.50%)d 5.06( 83.50%) 348. (0.00003) RY*(14) C 14 s( 11.74%)p 6.40( 75.13%)d 1.12( 13.14%) 349. (0.00003) RY*(15) C 14 s( 12.90%)p 2.80( 36.13%)d 3.95( 50.97%) 350. (0.00000) RY*(16) C 14 s( 0.00%)p 1.00( 13.87%)d 6.21( 86.13%) 351. (0.00001) RY*(17) C 14 s( 55.08%)p 0.70( 38.34%)d 0.12( 6.58%) 352. (0.00001) RY*(18) C 14 s( 0.77%)p10.31( 7.90%)d99.99( 91.33%) 353. (0.00000) RY*(19) C 14 s( 92.37%)p 0.07( 6.28%)d 0.01( 1.35%) 354. (0.00000) RY*(20) C 14 s( 0.26%)p74.49( 19.45%)d99.99( 80.29%) 355. (0.00000) RY*(21) C 14 s( 0.64%)p18.19( 11.57%)d99.99( 87.79%) 356. (0.00000) RY*(22) C 14 s( 0.00%)p 1.00( 66.53%)d 0.50( 33.47%) 357. (0.00588) RY*( 1) O 15 s( 27.92%)p 2.52( 70.30%)d 0.06( 1.78%) -0.0000 0.0034 0.5284 0.0022 0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0022 0.2408 0.0830 0.0007 -0.0280 0.7974 -0.0374 0.0057 0.0000 0.0000 0.0000 -0.0000 -0.0041 0.0317 0.0690 0.0590 0.0441 0.0810 358. (0.00361) RY*( 2) O 15 s( 0.00%)p 1.00( 97.85%)d 0.02( 2.15%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0016 0.9347 -0.3235 0.0175 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0819 -0.0192 0.1101 0.0478 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 359. (0.00202) RY*( 3) O 15 s( 2.56%)p37.18( 95.21%)d 0.87( 2.23%) 0.0000 0.0060 0.1599 0.0041 0.0007 -0.0000 -0.0000 -0.0000 0.0000 0.0179 0.8127 0.2753 -0.0342 -0.0091 -0.3989 -0.2192 0.0843 0.0000 0.0000 0.0000 -0.0000 -0.0179 -0.0945 0.1078 -0.0087 0.0369 0.0054 360. (0.00103) RY*( 4) O 15 s( 4.54%)p15.45( 70.09%)d 5.59( 25.37%) -0.0000 -0.0176 0.2103 -0.0171 -0.0235 -0.0000 -0.0000 0.0000 -0.0000 0.0120 -0.0931 0.6215 0.0140 -0.0110 -0.1054 0.5411 0.0400 0.0000 0.0000 0.0000 -0.0000 0.0387 -0.0186 -0.4462 0.0489 -0.2231 0.0254 361. (0.00059) RY*( 5) O 15 s( 55.99%)p 0.66( 36.80%)d 0.13( 7.21%) -0.0000 0.0032 0.7395 0.1143 -0.0009 -0.0000 -0.0000 0.0000 -0.0000 -0.0172 -0.1939 -0.4079 -0.0937 -0.0178 -0.3884 0.0615 -0.0019 -0.0000 0.0000 -0.0000 -0.0000 -0.2544 -0.0628 -0.0329 0.0152 -0.0052 0.0461 362. (0.00033) RY*( 6) O 15 s( 0.00%)p 1.00( 92.92%)d 0.08( 7.08%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0018 0.2893 0.9193 -0.0196 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0433 -0.0239 0.2480 -0.0826 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 363. (0.00028) RY*( 7) O 15 s( 8.00%)p 7.90( 63.19%)d 3.60( 28.81%) 0.0000 0.0129 0.2603 0.1093 0.0091 -0.0000 -0.0000 -0.0000 0.0000 0.0212 -0.4171 0.4183 -0.0267 -0.0015 -0.1282 -0.5113 0.0624 0.0000 0.0000 0.0000 -0.0000 0.4883 0.0342 0.1860 -0.0362 0.1026 -0.0458 364. (0.00013) RY*( 8) O 15 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0056 -0.0393 0.0039 -0.0430 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7661 0.6305 -0.0724 -0.0824 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 365. (0.00007) RY*( 9) O 15 s( 0.32%)p75.97( 24.06%)d99.99( 75.62%) 366. (0.00005) RY*(10) O 15 s( 0.81%)p58.95( 47.46%)d64.26( 51.74%) 367. (0.00005) RY*(11) O 15 s( 0.28%)p99.99( 41.52%)d99.99( 58.21%) 368. (0.00003) RY*(12) O 15 s( 12.23%)p 5.64( 68.96%)d 1.54( 18.81%) 369. (0.00002) RY*(13) O 15 s( 11.64%)p 4.03( 46.91%)d 3.56( 41.46%) 370. (0.00003) RY*(14) O 15 s( 0.00%)p 1.00( 2.55%)d38.16( 97.45%) 371. (0.00000) RY*(15) O 15 s( 0.00%)p 1.00( 6.17%)d15.20( 93.83%) 372. (0.00000) RY*(16) O 15 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 373. (0.00000) RY*(17) O 15 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 374. (0.00000) RY*(18) O 15 s( 0.86%)p13.56( 11.63%)d99.99( 87.51%) 375. (0.00000) RY*(19) O 15 s( 75.23%)p 0.25( 18.44%)d 0.08( 6.33%) 376. (0.00000) RY*(20) O 15 s( 0.10%)p24.37( 2.37%)d99.99( 97.53%) 377. (0.00000) RY*(21) O 15 s( 99.26%)p 0.01( 0.64%)d 0.00( 0.10%) 378. (0.00000) RY*(22) O 15 s( 0.27%)p10.94( 2.93%)d99.99( 96.80%) 379. (0.00681) RY*( 1) C 16 s( 0.40%)p99.99( 96.49%)d 7.74( 3.11%) 0.0000 0.0440 -0.0358 0.0269 -0.0086 -0.0000 -0.0000 -0.0000 -0.0000 0.0066 0.7007 0.0321 0.0158 0.0280 0.6842 -0.0005 -0.0598 0.0000 0.0000 0.0000 -0.0000 0.1255 -0.0734 0.0212 0.0693 0.0293 0.0621 380. (0.00374) RY*( 2) C 16 s( 0.42%)p99.99( 93.06%)d15.61( 6.52%) -0.0000 -0.0023 -0.0066 0.0643 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0165 -0.6492 0.0005 -0.0356 0.0007 0.7095 -0.0518 -0.0400 0.0000 0.0000 0.0000 -0.0000 -0.1997 0.1242 0.0290 0.0419 -0.0832 -0.0207 381. (0.00156) RY*( 3) C 16 s( 0.00%)p 1.00( 8.49%)d10.77( 91.51%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0181 0.1602 -0.2395 -0.0396 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8843 0.0311 0.3520 -0.0904 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 382. (0.00143) RY*( 4) C 16 s( 20.02%)p 0.17( 3.47%)d 3.82( 76.51%) 0.0000 0.0140 0.4369 0.0947 0.0121 -0.0000 -0.0000 -0.0000 -0.0000 0.0128 -0.0008 0.0800 0.0036 0.0155 -0.0117 0.1078 -0.1270 -0.0000 -0.0000 -0.0000 0.0000 0.1208 0.0153 0.6377 0.1863 0.1238 -0.5419 383. (0.00080) RY*( 5) C 16 s( 41.52%)p 0.05( 2.06%)d 1.36( 56.42%) -0.0000 -0.0036 0.6416 -0.0589 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0139 -0.0256 -0.1143 0.0529 0.0045 0.0072 0.0127 0.0604 -0.0000 -0.0000 -0.0000 0.0000 -0.2037 -0.1282 0.0078 0.1890 0.3570 0.5858 384. (0.00063) RY*( 6) C 16 s( 1.24%)p20.29( 25.25%)d59.07( 73.51%) -0.0000 0.0071 0.1024 0.0410 -0.0152 0.0000 -0.0000 -0.0000 -0.0000 0.0062 0.0459 0.1426 -0.1981 -0.0032 -0.0231 -0.3201 0.2962 0.0000 0.0000 0.0000 -0.0000 0.3234 0.7704 0.0457 0.0964 0.0097 0.1597 385. (0.00053) RY*( 7) C 16 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0076 0.0850 -0.0021 -0.0192 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.3886 0.0089 0.8353 -0.3788 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 386. (0.00040) RY*( 8) C 16 s( 23.01%)p 0.60( 13.85%)d 2.74( 63.14%) 0.0000 -0.0041 0.4710 -0.0795 -0.0443 0.0000 0.0000 0.0000 0.0000 0.0052 0.0053 -0.1232 0.0373 0.0084 0.0835 0.2541 -0.2241 -0.0000 -0.0000 -0.0000 0.0000 0.2045 0.2202 -0.4327 -0.5560 -0.0359 -0.2083 387. (0.00034) RY*( 9) C 16 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0132 0.9265 -0.1587 0.1653 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.1584 0.0851 -0.0610 0.2300 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 388. (0.00018) RY*(10) C 16 s( 0.00%)p 1.00( 46.50%)d 1.15( 53.50%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0062 0.0526 0.6539 0.1862 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1336 0.7160 0.0279 -0.0603 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 389. (0.00013) RY*(11) C 16 s( 1.65%)p21.62( 35.62%)d38.06( 62.73%) -0.0000 0.0078 0.0923 0.0513 -0.0725 0.0000 -0.0000 -0.0000 -0.0000 0.0180 0.2277 0.3084 -0.3016 -0.0022 -0.0443 0.2995 0.1622 -0.0000 -0.0000 -0.0000 0.0000 -0.7232 0.2277 0.0054 -0.0839 -0.1995 -0.0748 390. (0.00011) RY*(12) C 16 s( 16.31%)p 0.55( 8.94%)d 4.58( 74.75%) -0.0000 -0.0130 -0.2759 0.2822 -0.0847 0.0000 -0.0000 -0.0000 -0.0000 0.0170 -0.0387 0.2390 0.1256 0.0105 0.0232 0.1171 0.0198 -0.0000 -0.0000 -0.0000 0.0000 -0.0667 0.1131 0.0080 -0.2867 0.8041 -0.0374 391. (0.00006) RY*(13) C 16 s( 12.68%)p 4.69( 59.40%)d 2.20( 27.93%) 392. (0.00002) RY*(14) C 16 s( 0.54%)p99.99( 90.35%)d16.85( 9.11%) 393. (0.00001) RY*(15) C 16 s( 9.93%)p 7.93( 78.78%)d 1.14( 11.29%) 394. (0.00002) RY*(16) C 16 s( 87.29%)p 0.01( 1.01%)d 0.13( 11.69%) 395. (0.00002) RY*(17) C 16 s( 15.65%)p 3.10( 48.58%)d 2.29( 35.77%) 396. (0.00002) RY*(18) C 16 s( 30.23%)p 1.32( 39.87%)d 0.99( 29.90%) 397. (0.00000) RY*(19) C 16 s( 39.36%)p 0.08( 3.26%)d 1.46( 57.38%) 398. (0.00000) RY*(20) C 16 s( 0.00%)p 1.00( 3.91%)d24.60( 96.09%) 399. (0.00001) RY*(21) C 16 s( 0.00%)p 1.00( 97.45%)d 0.03( 2.55%) 400. (0.00000) RY*(22) C 16 s( 0.00%)p 1.00( 51.81%)d 0.93( 48.19%) 401. (0.00515) RY*( 1) C 17 s( 0.43%)p99.99( 89.45%)d23.62( 10.12%) 0.0000 0.0160 0.0562 0.0223 -0.0193 -0.0000 0.0000 0.0000 0.0000 -0.0120 0.6812 -0.0788 0.0146 0.0158 -0.6329 0.1416 -0.0556 0.0000 0.0000 -0.0000 -0.0000 0.1119 -0.2793 -0.0251 -0.0313 0.0527 -0.0792 402. (0.00147) RY*( 2) C 17 s( 0.00%)p 1.00( 90.61%)d 0.10( 9.39%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0185 0.8769 0.3697 0.0026 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.2058 -0.1214 -0.1919 0.0020 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 403. (0.00138) RY*( 3) C 17 s( 0.04%)p99.99( 97.96%)d47.74( 1.99%) 0.0000 0.0129 -0.0074 -0.0121 -0.0070 -0.0000 -0.0000 -0.0000 -0.0000 -0.0246 -0.6576 0.1857 0.1564 -0.0306 -0.6503 0.1804 0.1768 0.0000 0.0000 -0.0000 -0.0000 0.1160 -0.0513 -0.0075 -0.0092 0.0418 -0.0441 404. (0.00090) RY*( 4) C 17 s( 48.62%)p 0.11( 5.55%)d 0.94( 45.83%) -0.0000 -0.0025 0.6970 0.0014 -0.0203 -0.0000 -0.0000 -0.0000 -0.0000 0.0205 0.0380 -0.0897 -0.0219 -0.0038 -0.1811 -0.0190 0.1090 0.0000 0.0000 -0.0000 -0.0000 -0.5193 0.4243 -0.0772 0.0465 -0.0183 0.0089 405. (0.00042) RY*( 5) C 17 s( 0.00%)p 1.00( 15.59%)d 5.41( 84.41%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0091 0.1960 -0.3192 0.1248 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5199 0.3297 0.6347 0.2493 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 406. (0.00027) RY*( 6) C 17 s( 11.96%)p 2.12( 25.41%)d 5.24( 62.63%) 0.0000 0.0049 -0.0848 0.3351 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0041 -0.0298 0.3595 -0.2822 0.0014 -0.0154 -0.0038 -0.2099 -0.0000 -0.0000 0.0000 0.0000 -0.3834 -0.0963 0.3913 -0.3008 0.2621 -0.3971 407. (0.00027) RY*( 7) C 17 s( 38.17%)p 0.87( 33.25%)d 0.75( 28.58%) -0.0000 -0.0103 0.5543 0.2725 0.0082 0.0000 0.0000 0.0000 0.0000 0.0276 0.0391 0.4772 -0.1194 -0.0052 0.1677 -0.1446 0.1978 -0.0000 -0.0000 0.0000 0.0000 0.4748 -0.2359 -0.0316 0.0217 -0.0198 0.0536 408. (0.00018) RY*( 8) C 17 s( 0.00%)p 1.00( 27.39%)d 2.65( 72.61%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 -0.0712 -0.5180 -0.0056 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5179 -0.3027 -0.5765 0.1842 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 409. (0.00013) RY*( 9) C 17 s( 9.69%)p 5.48( 53.11%)d 3.84( 37.21%) 0.0000 0.0158 0.2902 0.0162 0.1102 -0.0000 -0.0000 -0.0000 -0.0000 0.0062 -0.2069 -0.5709 -0.2798 -0.0045 -0.0168 0.0731 -0.2800 0.0000 0.0000 -0.0000 -0.0000 0.3557 -0.0067 0.2581 -0.3302 -0.1987 -0.1743 410. (0.00010) RY*(10) C 17 s( 6.64%)p 1.71( 11.33%)d12.35( 82.03%) 411. (0.00007) RY*(11) C 17 s( 11.72%)p 1.77( 20.71%)d 5.77( 67.57%) 412. (0.00005) RY*(12) C 17 s( 0.00%)p 1.00( 51.59%)d 0.94( 48.41%) 413. (0.00005) RY*(13) C 17 s( 8.54%)p 4.24( 36.27%)d 6.46( 55.19%) 414. (0.00003) RY*(14) C 17 s( 10.65%)p 5.24( 55.84%)d 3.14( 33.50%) 415. (0.00002) RY*(15) C 17 s( 52.34%)p 0.78( 40.72%)d 0.13( 6.94%) 416. (0.00002) RY*(16) C 17 s( 14.73%)p 2.59( 38.08%)d 3.20( 47.19%) 417. (0.00000) RY*(17) C 17 s( 81.12%)p 0.17( 13.52%)d 0.07( 5.36%) 418. (0.00000) RY*(18) C 17 s( 0.00%)p 1.00( 94.92%)d 0.05( 5.08%) 419. (0.00000) RY*(19) C 17 s( 0.00%)p 1.00( 15.59%)d 5.41( 84.41%) 420. (0.00000) RY*(20) C 17 s( 1.89%)p 3.67( 6.92%)d48.34( 91.20%) 421. (0.00001) RY*(21) C 17 s( 3.54%)p20.35( 72.07%)d 6.88( 24.38%) 422. (0.00001) RY*(22) C 17 s( 0.00%)p 1.00( 4.35%)d21.99( 95.65%) 423. (0.00671) RY*( 1) C 18 s( 0.10%)p99.99( 91.91%)d83.27( 7.99%) -0.0000 0.0289 0.0046 -0.0102 -0.0000 -0.0000 -0.0000 -0.0000 0.0108 -0.3366 0.0165 -0.0161 0.0301 -0.8967 0.0007 -0.0115 -0.0000 -0.0000 -0.0000 -0.0000 -0.0207 0.0926 -0.0934 0.1191 -0.0926 0.1986 424. (0.00327) RY*( 2) C 18 s( 0.31%)p99.99( 96.91%)d 9.05( 2.79%) -0.0000 0.0114 0.0452 -0.0301 0.0000 0.0000 0.0000 0.0000 0.0367 0.9235 -0.0463 -0.0854 0.0029 -0.3149 0.0784 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0750 0.1038 -0.1004 0.0355 -0.0108 0.0032 425. (0.00085) RY*( 3) C 18 s( 0.00%)p 1.00( 64.58%)d 0.55( 35.42%) 0.0000 0.0000 0.0000 0.0000 0.0046 0.7554 0.2715 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1165 0.3515 -0.4653 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 426. (0.00056) RY*( 4) C 18 s( 17.01%)p 1.40( 23.84%)d 3.48( 59.15%) 0.0000 -0.0187 0.4088 -0.0515 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0252 0.3495 -0.3147 -0.0069 0.0364 0.0272 0.1199 0.0000 0.0000 0.0000 0.0000 0.5265 -0.4000 -0.3037 0.2117 0.0165 0.1303 427. (0.00049) RY*( 5) C 18 s( 27.73%)p 0.45( 12.48%)d 2.16( 59.79%) 0.0000 -0.0201 0.5262 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0121 -0.0620 -0.0368 0.2644 -0.0157 0.2051 0.0759 -0.0383 0.0000 0.0000 0.0000 0.0000 -0.4036 0.2690 -0.4352 0.2059 -0.3012 0.2004 428. (0.00044) RY*( 6) C 18 s( 0.00%)p 1.00( 5.84%)d16.11( 94.16%) 0.0000 0.0000 0.0000 0.0000 0.0044 -0.1970 -0.0975 -0.1006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6255 0.6599 0.2593 -0.2181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 429. (0.00032) RY*( 7) C 18 s( 7.86%)p 2.04( 16.03%)d 9.68( 76.11%) 0.0000 -0.0207 0.2757 0.0463 0.0000 0.0000 0.0000 0.0000 0.0066 -0.0352 0.1042 0.3300 -0.0009 -0.1167 0.1160 0.1103 0.0000 0.0000 0.0000 0.0000 -0.0961 0.0356 -0.0657 0.0627 0.8153 -0.2787 430. (0.00024) RY*( 8) C 18 s( 21.26%)p 0.83( 17.71%)d 2.87( 61.03%) -0.0000 0.0417 0.4520 -0.0809 0.0000 0.0000 0.0000 0.0000 0.0190 0.0029 0.2703 -0.1279 0.0119 -0.0599 0.2801 -0.0719 0.0000 0.0000 0.0000 0.0000 -0.2936 -0.1617 0.6734 -0.1646 -0.0997 0.0867 431. (0.00014) RY*( 9) C 18 s( 17.70%)p 2.87( 50.86%)d 1.78( 31.43%) -0.0000 0.0078 0.4167 0.0582 -0.0000 -0.0000 -0.0000 -0.0000 -0.0172 -0.0355 -0.6305 -0.2164 0.0103 0.0062 -0.1443 0.2041 -0.0000 -0.0000 -0.0000 -0.0000 0.3384 0.3516 0.2655 0.0191 0.0692 0.0238 432. (0.00014) RY*(10) C 18 s( 0.00%)p 1.00( 71.05%)d 0.41( 28.95%) 0.0000 0.0000 0.0000 0.0000 -0.0057 -0.5366 0.6388 -0.1203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2361 0.3216 -0.3163 0.1741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 433. (0.00008) RY*(11) C 18 s( 12.89%)p 5.21( 67.15%)d 1.55( 19.96%) 434. (0.00005) RY*(12) C 18 s( 1.73%)p32.92( 57.03%)d23.80( 41.23%) 435. (0.00001) RY*(13) C 18 s( 84.44%)p 0.14( 11.56%)d 0.05( 4.00%) 436. (0.00001) RY*(14) C 18 s( 0.00%)p 1.00( 25.65%)d 2.90( 74.35%) 437. (0.00001) RY*(15) C 18 s( 1.21%)p43.35( 52.35%)d38.46( 46.44%) 438. (0.00002) RY*(16) C 18 s( 0.00%)p 1.00( 33.15%)d 2.02( 66.85%) 439. (0.00001) RY*(17) C 18 s( 0.74%)p99.99( 86.09%)d17.82( 13.17%) 440. (0.00000) RY*(18) C 18 s( 0.00%)p 1.00( 3.57%)d27.01( 96.43%) 441. (0.00000) RY*(19) C 18 s( 2.88%)p 0.71( 2.06%)d33.02( 95.06%) 442. (0.00001) RY*(20) C 18 s( 0.00%)p 1.00( 96.20%)d 0.04( 3.80%) 443. (0.00001) RY*(21) C 18 s( 4.59%)p 3.07( 14.06%)d17.74( 81.36%) 444. (0.00719) RY*( 1) C 19 s( 3.28%)p27.51( 90.31%)d 1.95( 6.41%) -0.0000 0.0019 0.1793 -0.0223 0.0135 -0.0000 -0.0000 -0.0000 -0.0000 -0.0179 0.8981 -0.0378 0.0411 -0.0101 0.3047 0.0063 -0.0036 0.0000 -0.0000 0.0000 0.0000 0.0371 -0.1266 0.0118 0.0796 -0.0741 0.1864 445. (0.00499) RY*( 2) C 19 s( 2.76%)p32.75( 90.53%)d 2.43( 6.71%) 0.0000 -0.0011 0.1661 0.0027 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.3399 0.0248 0.0052 0.0239 0.8860 -0.0007 -0.0587 -0.0000 -0.0000 -0.0000 0.0000 -0.1288 0.1455 0.0249 0.0207 -0.1408 0.0920 446. (0.00116) RY*( 3) C 19 s( 66.60%)p 0.18( 11.86%)d 0.32( 21.54%) 0.0000 0.0078 0.8142 -0.0549 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0178 -0.1182 0.0374 0.0016 0.0042 -0.2909 0.1344 0.0156 -0.0000 0.0000 -0.0000 0.0000 -0.2646 -0.0609 -0.0825 0.0894 -0.3410 0.1030 447. (0.00112) RY*( 4) C 19 s( 0.00%)p 1.00( 78.92%)d 0.27( 21.08%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0087 0.8827 0.0398 0.0918 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.3927 0.2061 0.1129 -0.0376 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 448. (0.00067) RY*( 5) C 19 s( 16.85%)p 0.37( 6.22%)d 4.57( 76.93%) 0.0000 0.0074 0.4044 0.0689 -0.0122 -0.0000 -0.0000 -0.0000 -0.0000 -0.0009 0.0260 0.0117 -0.0720 -0.0019 0.0542 0.0616 -0.2225 -0.0000 -0.0000 0.0000 0.0000 0.0079 -0.0407 0.4425 -0.2360 0.6637 -0.2748 449. (0.00050) RY*( 6) C 19 s( 3.58%)p 7.40( 26.46%)d19.56( 69.96%) 0.0000 -0.0031 0.0426 0.1842 0.0014 0.0000 0.0000 0.0000 0.0000 0.0042 -0.1286 0.0276 0.1710 0.0130 0.0601 0.2161 -0.4094 -0.0000 0.0000 -0.0000 -0.0000 0.5740 -0.5429 -0.0660 -0.0686 -0.2416 -0.0893 450. (0.00040) RY*( 7) C 19 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0070 -0.0785 -0.0528 -0.0281 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.1708 -0.1788 0.6305 0.7291 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 451. (0.00027) RY*( 8) C 19 s( 8.37%)p 1.84( 15.44%)d 9.10( 76.20%) 0.0000 0.0227 -0.1899 0.2123 0.0450 -0.0000 -0.0000 -0.0000 -0.0000 0.0040 0.1105 -0.0591 0.2855 0.0092 -0.0494 0.2251 -0.0626 0.0000 -0.0000 0.0000 0.0000 -0.3301 0.1294 0.4817 -0.3847 -0.4544 -0.2231 452. (0.00027) RY*( 9) C 19 s( 0.00%)p 1.00( 8.30%)d11.04( 91.70%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0026 0.1498 -0.2460 0.0084 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6974 0.4626 0.4511 -0.1146 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 453. (0.00018) RY*(10) C 19 s( 4.65%)p 9.79( 45.48%)d10.74( 49.88%) 0.0000 0.0131 0.1595 -0.0464 0.1367 0.0000 0.0000 0.0000 0.0000 0.0196 -0.0032 0.4194 0.0436 -0.0100 -0.0569 -0.5007 0.1500 -0.0000 0.0000 -0.0000 -0.0000 0.4845 0.2824 0.3567 -0.0722 -0.2220 0.0511 454. (0.00012) RY*(11) C 19 s( 7.05%)p 9.92( 69.99%)d 3.25( 22.96%) -0.0000 -0.0121 0.0259 0.2497 0.0859 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0334 0.1941 0.5539 -0.0017 -0.0223 -0.4974 -0.3261 -0.0000 0.0000 -0.0000 -0.0000 -0.3082 -0.0294 -0.3240 0.0219 0.1428 -0.0890 455. (0.00006) RY*(12) C 19 s( 0.00%)p 1.00( 20.97%)d 3.77( 79.03%) 456. (0.00006) RY*(13) C 19 s( 7.03%)p 7.65( 53.81%)d 5.57( 39.16%) 457. (0.00006) RY*(14) C 19 s( 6.30%)p 4.33( 27.29%)d10.54( 66.40%) 458. (0.00004) RY*(15) C 19 s( 16.53%)p 2.70( 44.65%)d 2.35( 38.82%) 459. (0.00002) RY*(16) C 19 s( 6.89%)p11.59( 79.86%)d 1.92( 13.25%) 460. (0.00000) RY*(17) C 19 s( 0.00%)p 1.00( 86.63%)d 0.15( 13.37%) 461. (0.00000) RY*(18) C 19 s( 0.00%)p 1.00( 97.05%)d 0.03( 2.95%) 462. (0.00000) RY*(19) C 19 s( 0.00%)p 1.00( 7.16%)d12.97( 92.84%) 463. (0.00000) RY*(20) C 19 s( 2.19%)p 0.20( 0.44%)d44.37( 97.36%) 464. (0.00000) RY*(21) C 19 s( 86.14%)p 0.10( 8.61%)d 0.06( 5.25%) 465. (0.00001) RY*(22) C 19 s( 61.88%)p 0.47( 29.18%)d 0.14( 8.94%) 466. (0.00533) RY*( 1) C 20 s( 0.15%)p99.99( 90.00%)d65.98( 9.85%) 0.0000 -0.0202 0.0227 0.0196 0.0137 -0.0000 -0.0000 -0.0000 -0.0000 -0.0260 0.6334 -0.0617 0.0320 0.0105 -0.6992 0.0646 -0.0084 -0.0000 -0.0000 -0.0000 -0.0000 -0.0797 0.2977 0.0400 0.0050 -0.0226 0.0371 467. (0.00170) RY*( 2) C 20 s( 1.88%)p51.74( 97.33%)d 0.42( 0.79%) -0.0000 0.0101 0.1124 0.0774 -0.0092 0.0000 0.0000 0.0000 0.0000 0.0217 0.7155 -0.1033 -0.1507 0.0229 0.6375 -0.0808 -0.1190 0.0000 0.0000 0.0000 0.0000 0.0702 -0.0024 -0.0226 -0.0119 -0.0253 -0.0408 468. (0.00084) RY*( 3) C 20 s( 0.00%)p 1.00( 77.91%)d 0.28( 22.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.8305 0.2867 0.0835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1967 0.2187 0.3665 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 469. (0.00072) RY*( 4) C 20 s( 21.85%)p 0.71( 15.60%)d 2.86( 62.54%) -0.0000 0.0015 0.4580 -0.0402 0.0847 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0345 -0.2364 0.0778 -0.0063 -0.1860 -0.1299 0.2034 0.0000 0.0000 0.0000 0.0000 0.5659 -0.3835 0.1143 -0.2061 0.1651 -0.2743 470. (0.00058) RY*( 5) C 20 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0495 0.0350 -0.0692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8011 0.1499 0.4316 0.3752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 471. (0.00038) RY*( 6) C 20 s( 26.79%)p 1.28( 34.24%)d 1.45( 38.97%) -0.0000 0.0067 0.4812 -0.1726 -0.0808 -0.0000 -0.0000 -0.0000 -0.0000 0.0119 -0.0129 0.3406 -0.3319 -0.0040 -0.0632 0.2987 -0.1506 -0.0000 -0.0000 -0.0000 -0.0000 0.1671 -0.1472 0.0253 0.1429 -0.3251 0.4619 472. (0.00025) RY*( 7) C 20 s( 25.26%)p 0.99( 25.02%)d 1.97( 49.72%) 0.0000 -0.0109 0.4505 -0.2146 -0.0583 0.0000 0.0000 0.0000 0.0000 0.0119 0.0131 0.4462 0.0226 0.0033 0.0578 -0.0498 0.2108 0.0000 0.0000 0.0000 0.0000 -0.2717 0.2329 -0.2855 0.1376 0.3854 -0.3467 473. (0.00015) RY*( 8) C 20 s( 16.06%)p 0.69( 11.14%)d 4.53( 72.80%) -0.0000 0.0235 0.3874 -0.0661 0.0748 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0858 -0.2050 0.0410 -0.0145 0.0859 -0.1773 0.1446 0.0000 0.0000 0.0000 0.0000 -0.5197 0.1220 0.5474 -0.3061 -0.2080 0.0807 474. (0.00015) RY*( 9) C 20 s( 33.22%)p 1.19( 39.41%)d 0.82( 27.37%) 0.0000 -0.0033 0.1185 0.5605 -0.0632 -0.0000 -0.0000 0.0000 0.0000 0.0105 -0.0668 -0.1207 -0.0526 0.0136 0.1076 0.4723 0.3706 0.0000 0.0000 -0.0000 0.0000 0.0862 0.2440 0.1244 0.0275 0.3636 0.2415 475. (0.00013) RY*(10) C 20 s( 0.00%)p 1.00( 37.09%)d 1.70( 62.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 -0.5177 0.2866 -0.1439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3777 0.4966 0.4846 -0.0707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 476. (0.00008) RY*(11) C 20 s( 15.32%)p 1.95( 29.82%)d 3.58( 54.85%) 477. (0.00004) RY*(12) C 20 s( 4.59%)p10.12( 46.42%)d10.68( 48.99%) 478. (0.00005) RY*(13) C 20 s( 27.79%)p 1.17( 32.48%)d 1.43( 39.73%) 479. (0.00003) RY*(14) C 20 s( 3.73%)p20.38( 75.97%)d 5.45( 20.31%) 480. (0.00003) RY*(15) C 20 s( 0.00%)p 1.00( 54.60%)d 0.83( 45.40%) 481. (0.00001) RY*(16) C 20 s( 27.45%)p 1.83( 50.15%)d 0.82( 22.40%) 482. (0.00001) RY*(17) C 20 s( 0.67%)p75.11( 50.18%)d73.56( 49.15%) 483. (0.00002) RY*(18) C 20 s( 0.00%)p 1.00( 29.65%)d 2.37( 70.35%) 484. (0.00000) RY*(19) C 20 s( 93.92%)p 0.02( 1.71%)d 0.05( 4.37%) 485. (0.00000) RY*(20) C 20 s( 1.46%)p 0.43( 0.62%)d66.98( 97.91%) 486. (0.00000) RY*(21) C 20 s( 0.00%)p 1.00( 95.73%)d 0.04( 4.27%) 487. (0.00000) RY*(22) C 20 s( 0.00%)p 1.00( 4.19%)d22.88( 95.81%) 488. (0.00609) RY*( 1) C 21 s( 0.12%)p99.99( 88.76%)d92.77( 11.12%) -0.0000 0.0177 0.0264 0.0115 0.0074 0.0000 0.0000 0.0000 -0.0000 -0.0005 0.3724 0.0128 -0.0408 -0.0270 0.8613 -0.0588 0.0323 -0.0000 -0.0000 0.0000 0.0000 -0.0456 0.1301 -0.1639 0.1465 -0.0897 0.1892 489. (0.00285) RY*( 2) C 21 s( 1.26%)p76.83( 96.88%)d 1.48( 1.86%) 0.0000 0.0089 0.1115 0.0003 -0.0102 -0.0000 0.0000 0.0000 -0.0000 -0.0440 -0.8991 0.1532 0.0940 0.0017 0.3541 -0.0220 0.0141 0.0000 0.0000 -0.0000 -0.0000 -0.0741 0.1103 -0.0211 0.0153 -0.0064 0.0157 490. (0.00100) RY*( 3) C 21 s( 55.16%)p 0.12( 6.81%)d 0.69( 38.03%) 0.0000 0.0017 0.7415 -0.0290 0.0297 -0.0000 0.0000 0.0000 -0.0000 -0.0098 0.0333 -0.1104 0.0287 -0.0120 -0.2120 0.0446 0.0822 -0.0000 -0.0000 0.0000 0.0000 -0.2222 0.0664 -0.2067 0.0810 -0.4651 0.2469 491. (0.00093) RY*( 4) C 21 s( 0.00%)p 1.00( 85.32%)d 0.17( 14.68%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0127 0.9046 0.1715 0.0727 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0306 -0.0453 0.3714 -0.0766 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 492. (0.00037) RY*( 5) C 21 s( 0.00%)p 1.00( 13.13%)d 6.62( 86.87%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0025 0.2089 -0.2375 0.1768 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.4717 0.7089 -0.3761 0.0474 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 493. (0.00035) RY*( 6) C 21 s( 4.05%)p 9.94( 40.31%)d13.73( 55.64%) 0.0000 -0.0122 0.1121 0.1626 0.0371 -0.0000 0.0000 0.0000 -0.0000 -0.0080 -0.0367 -0.3052 0.4995 0.0025 0.0975 0.0729 -0.2103 0.0000 0.0000 -0.0000 -0.0000 0.2727 -0.5641 -0.3608 0.1060 0.1134 -0.0974 494. (0.00016) RY*( 7) C 21 s( 0.00%)p 1.00( 10.91%)d 8.17( 89.09%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0213 -0.2630 -0.1886 -0.0622 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6216 -0.0358 0.6103 -0.3617 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 495. (0.00016) RY*( 8) C 21 s( 25.68%)p 0.71( 18.16%)d 2.19( 56.17%) 0.0000 -0.0028 0.4967 -0.0279 -0.0962 -0.0000 0.0000 0.0000 -0.0000 -0.0177 0.0427 -0.1592 -0.2507 -0.0125 0.1245 0.1749 0.2121 -0.0000 -0.0000 0.0000 0.0000 -0.1469 -0.1189 0.2015 0.0023 0.6652 -0.2072 496. (0.00013) RY*( 9) C 21 s( 8.59%)p 1.31( 11.26%)d 9.33( 80.15%) -0.0000 0.0265 0.1952 -0.1558 -0.1511 -0.0000 0.0000 0.0000 -0.0000 0.0083 0.0387 0.1081 0.2033 -0.0230 0.1264 0.1366 0.1513 -0.0000 -0.0000 0.0000 0.0000 0.5602 -0.1348 0.5943 -0.2006 -0.2039 0.1854 497. (0.00009) RY*(10) C 21 s( 23.20%)p 1.44( 33.48%)d 1.87( 43.31%) 498. (0.00005) RY*(11) C 21 s( 17.86%)p 3.00( 53.50%)d 1.60( 28.64%) 499. (0.00003) RY*(12) C 21 s( 3.77%)p15.69( 59.19%)d 9.82( 37.03%) 500. (0.00001) RY*(13) C 21 s( 0.00%)p 1.00( 10.62%)d 8.42( 89.38%) 501. (0.00002) RY*(14) C 21 s( 26.09%)p 0.97( 25.40%)d 1.86( 48.51%) 502. (0.00002) RY*(15) C 21 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 503. (0.00002) RY*(16) C 21 s( 6.07%)p10.75( 65.23%)d 4.73( 28.70%) 504. (0.00002) RY*(17) C 21 s( 1.55%)p22.89( 35.42%)d40.74( 63.04%) 505. (0.00000) RY*(18) C 21 s( 95.33%)p 0.03( 2.66%)d 0.02( 2.01%) 506. (0.00001) RY*(19) C 21 s( 30.67%)p 1.82( 55.74%)d 0.44( 13.58%) 507. (0.00000) RY*(20) C 21 s( 0.72%)p10.18( 7.36%)d99.99( 91.92%) 508. (0.00000) RY*(21) C 21 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 509. (0.00000) RY*(22) C 21 s( 0.00%)p 1.00( 91.45%)d 0.09( 8.55%) 510. (0.00086) RY*( 1) H 22 s( 99.91%)p 0.00( 0.09%) -0.0022 0.9995 0.0001 0.0000 -0.0091 -0.0291 511. (0.00022) RY*( 2) H 22 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 512. (0.00013) RY*( 3) H 22 s( 89.53%)p 0.12( 10.47%) 0.0057 0.0088 0.9462 0.0000 -0.0509 0.3195 513. (0.00004) RY*( 4) H 22 s( 0.24%)p99.99( 99.76%) 514. (0.00005) RY*( 5) H 22 s( 10.36%)p 8.65( 89.64%) 515. (0.00056) RY*( 1) H 23 s( 98.78%)p 0.01( 1.22%) -0.0015 0.9939 -0.0016 0.0000 0.0953 0.0558 516. (0.00021) RY*( 2) H 23 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 517. (0.00017) RY*( 3) H 23 s( 93.50%)p 0.07( 6.50%) 0.0047 0.0073 0.9669 0.0000 -0.1708 0.1893 518. (0.00006) RY*( 4) H 23 s( 3.90%)p24.67( 96.10%) 519. (0.00004) RY*( 5) H 23 s( 3.87%)p24.86( 96.13%) 520. (0.01594) RY*( 1) C 24 s( 12.43%)p 7.03( 87.43%)d 0.01( 0.14%) -0.0000 0.0487 0.3487 -0.0054 -0.0186 0.0000 -0.0000 0.0000 -0.0000 -0.0206 -0.0912 0.0115 -0.0042 -0.0513 -0.9285 0.0190 0.0180 -0.0000 -0.0000 -0.0000 -0.0000 0.0241 -0.0009 0.0139 0.0021 0.0231 0.0071 521. (0.00399) RY*( 2) C 24 s( 2.48%)p29.89( 74.15%)d 9.42( 23.37%) 0.0000 0.0155 -0.0617 0.1428 -0.0192 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.8421 -0.1635 0.0228 -0.0055 0.0637 -0.0186 -0.0232 -0.0000 -0.0000 -0.0000 -0.0000 0.4365 -0.0537 -0.0736 0.0744 -0.1712 0.0006 522. (0.00193) RY*( 3) C 24 s( 12.47%)p 3.14( 39.13%)d 3.88( 48.40%) -0.0000 0.0073 0.3421 -0.0856 -0.0161 -0.0000 -0.0000 0.0000 -0.0000 0.0209 -0.4910 0.3338 -0.0736 -0.0139 0.1747 -0.0270 0.0391 -0.0000 -0.0000 -0.0000 -0.0000 -0.6309 0.0474 0.1167 -0.0558 0.2580 0.0213 523. (0.00142) RY*( 4) C 24 s( 0.00%)p 1.00( 34.92%)d 1.86( 65.08%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0425 -0.5289 0.1828 -0.1851 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1914 0.1384 0.7417 0.2117 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 524. (0.00073) RY*( 5) C 24 s( 0.00%)p 1.00( 29.52%)d 2.39( 70.48%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.5238 0.0634 0.1294 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7795 0.2821 0.1211 0.0550 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 525. (0.00068) RY*( 6) C 24 s( 24.92%)p 1.52( 37.97%)d 1.49( 37.11%) 0.0000 -0.0054 0.4988 -0.0168 0.0117 -0.0000 -0.0000 0.0000 -0.0000 -0.0078 0.0952 -0.1796 0.1468 -0.0416 0.1530 -0.4791 0.2492 0.0000 0.0000 0.0000 0.0000 -0.0994 0.0530 -0.2462 0.0434 -0.5408 0.0587 526. (0.00033) RY*( 7) C 24 s( 21.96%)p 1.92( 42.13%)d 1.64( 35.91%) 0.0000 -0.0069 0.3733 -0.2716 0.0800 0.0000 -0.0000 0.0000 -0.0000 -0.0043 0.0956 0.4143 -0.4428 0.0021 0.1542 -0.1439 0.0032 0.0000 0.0000 0.0000 0.0000 0.5665 0.0435 0.1268 -0.0668 0.1246 0.0142 527. (0.00021) RY*( 8) C 24 s( 36.96%)p 1.36( 50.43%)d 0.34( 12.61%) 0.0000 -0.0095 0.5723 0.1960 0.0593 -0.0000 -0.0000 0.0000 -0.0000 -0.0024 0.0977 -0.3332 0.1896 -0.0076 0.2084 0.4333 -0.3414 0.0000 0.0000 0.0000 0.0000 0.0949 0.0621 0.1735 0.2306 0.1376 -0.1051 528. (0.00013) RY*( 9) C 24 s( 15.69%)p 2.34( 36.64%)d 3.04( 47.67%) -0.0000 0.0028 -0.0837 0.1605 0.3523 -0.0000 -0.0000 0.0000 -0.0000 0.0033 0.0168 0.3125 0.3947 0.0020 -0.0277 -0.1672 0.2898 -0.0000 -0.0000 -0.0000 -0.0000 0.0797 -0.0957 0.4966 0.4471 -0.0218 -0.1193 529. (0.00006) RY*(10) C 24 s( 2.14%)p24.16( 51.75%)d21.53( 46.11%) 530. (0.00006) RY*(11) C 24 s( 0.00%)p 1.00( 38.21%)d 1.62( 61.79%) 531. (0.00003) RY*(12) C 24 s( 65.42%)p 0.27( 17.47%)d 0.26( 17.11%) 532. (0.00000) RY*(13) C 24 s( 0.00%)p 1.00( 96.66%)d 0.03( 3.34%) 533. (0.00000) RY*(14) C 24 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 534. (0.00001) RY*(15) C 24 s( 32.50%)p 1.18( 38.39%)d 0.90( 29.11%) 535. (0.00000) RY*(16) C 24 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 536. (0.00000) RY*(17) C 24 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 537. (0.00001) RY*(18) C 24 s( 1.49%)p 8.78( 13.05%)d57.50( 85.46%) 538. (0.00000) RY*(19) C 24 s( 60.54%)p 0.01( 0.86%)d 0.64( 38.61%) 539. (0.00000) RY*(20) C 24 s( 3.97%)p 4.27( 16.94%)d19.92( 79.09%) 540. (0.00000) RY*(21) C 24 s( 6.49%)p14.21( 92.15%)d 0.21( 1.36%) 541. (0.00001) RY*(22) C 24 s( 0.64%)p 2.49( 1.60%)d99.99( 97.75%) 542. (0.00231) RY*( 1) C 25 s( 7.74%)p11.43( 88.46%)d 0.49( 3.79%) 0.0000 -0.0032 0.2777 0.0168 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0170 0.5096 0.0631 0.0209 -0.0077 0.7849 0.0315 -0.0559 -0.0000 0.0000 -0.0000 -0.0000 0.0668 -0.1136 0.1191 0.0153 0.0612 0.0492 543. (0.00111) RY*( 2) C 25 s( 19.96%)p 2.61( 52.06%)d 1.40( 27.98%) 0.0000 0.0092 0.0318 0.4454 0.0106 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.6178 -0.0489 0.0392 0.0056 0.3460 0.1139 0.0473 0.0000 -0.0000 0.0000 0.0000 -0.0668 0.0157 0.1500 -0.0692 0.4534 -0.2055 544. (0.00057) RY*( 3) C 25 s( 23.91%)p 1.16( 27.71%)d 2.02( 48.37%) 0.0000 0.0118 0.4817 0.0800 -0.0241 -0.0000 -0.0000 -0.0000 -0.0000 -0.0023 -0.4502 0.1893 -0.1101 0.0161 0.1449 -0.0036 -0.0726 -0.0000 0.0000 -0.0000 -0.0000 0.0640 -0.0946 -0.2640 0.1371 -0.5421 0.2972 545. (0.00035) RY*( 4) C 25 s( 0.00%)p 1.00( 38.85%)d 1.57( 61.15%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0071 -0.5626 0.0600 -0.2614 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6795 -0.2406 -0.0584 -0.2976 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 546. (0.00018) RY*( 5) C 25 s( 0.00%)p 1.00( 17.38%)d 4.75( 82.62%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0316 0.3468 -0.2129 0.0850 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.2345 -0.4719 0.7406 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 547. (0.00019) RY*( 6) C 25 s( 9.78%)p 4.97( 48.63%)d 4.25( 41.59%) -0.0000 0.0008 0.2520 0.1846 0.0156 0.0000 -0.0000 -0.0000 -0.0000 0.0193 0.1503 0.3787 0.1959 -0.0076 -0.3163 0.4226 -0.0538 0.0000 -0.0000 0.0000 0.0000 0.5175 -0.1570 -0.1108 0.1665 0.2766 -0.0832 548. (0.00014) RY*( 7) C 25 s( 18.26%)p 2.46( 45.01%)d 2.01( 36.73%) -0.0000 0.0046 0.3336 -0.2607 0.0574 -0.0000 -0.0000 -0.0000 -0.0000 0.0086 -0.1652 -0.2392 0.4399 -0.0158 -0.1143 -0.3863 -0.0973 -0.0000 0.0000 -0.0000 -0.0000 0.3043 -0.1768 0.4668 -0.1482 0.0335 0.0495 549. (0.00006) RY*( 8) C 25 s( 18.49%)p 3.65( 67.54%)d 0.76( 13.97%) 550. (0.00002) RY*( 9) C 25 s( 46.52%)p 0.07( 3.16%)d 1.08( 50.32%) 551. (0.00003) RY*(10) C 25 s( 0.00%)p 1.00( 44.56%)d 1.24( 55.44%) 552. (0.00000) RY*(11) C 25 s( 0.00%)p 1.00( 75.86%)d 0.32( 24.14%) 553. (0.00001) RY*(12) C 25 s( 4.41%)p18.95( 83.54%)d 2.73( 12.05%) 554. (0.00000) RY*(13) C 25 s( 0.00%)p 1.00( 95.45%)d 0.05( 4.55%) 555. (0.00000) RY*(14) C 25 s( 0.00%)p 1.00( 7.79%)d11.83( 92.21%) 556. (0.00000) RY*(15) C 25 s( 98.74%)p 0.01( 1.13%)d 0.00( 0.13%) 557. (0.00000) RY*(16) C 25 s( 0.00%)p 1.00( 20.25%)d 3.94( 79.75%) 558. (0.00001) RY*(17) C 25 s( 1.59%)p35.30( 56.23%)d26.48( 42.18%) 559. (0.00000) RY*(18) C 25 s( 0.74%)p 1.39( 1.03%)d99.99( 98.22%) 560. (0.00000) RY*(19) C 25 s( 16.07%)p 3.69( 59.35%)d 1.53( 24.58%) 561. (0.00000) RY*(20) C 25 s( 0.45%)p 2.12( 0.94%)d99.99( 98.61%) 562. (0.00001) RY*(21) C 25 s( 33.36%)p 1.88( 62.73%)d 0.12( 3.91%) 563. (0.00000) RY*(22) C 25 s( 0.01%)p99.99( 2.69%)d99.99( 97.29%) 564. (0.00145) RY*( 1) H 26 s( 98.11%)p 0.02( 1.89%) -0.0025 0.9905 -0.0013 0.0000 0.1340 -0.0315 565. (0.00012) RY*( 2) H 26 s( 59.02%)p 0.69( 40.98%) 0.0060 -0.0124 0.7681 0.0000 -0.0509 -0.6381 566. (0.00011) RY*( 3) H 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 567. (0.00009) RY*( 4) H 26 s( 20.00%)p 4.00( 80.00%) 568. (0.00003) RY*( 5) H 26 s( 22.90%)p 3.37( 77.10%) 569. (0.00090) RY*( 1) H 27 s( 96.84%)p 0.03( 3.16%) -0.0031 0.9841 -0.0011 -0.1106 0.0896 -0.1063 570. (0.00013) RY*( 2) H 27 s( 37.34%)p 1.68( 62.66%) 0.0006 -0.0110 0.6110 0.4889 -0.0068 -0.6225 571. (0.00012) RY*( 3) H 27 s( 1.39%)p70.94( 98.61%) -0.0001 0.0910 0.0749 -0.0415 -0.9909 0.0501 572. (0.00007) RY*( 4) H 27 s( 59.27%)p 0.69( 40.73%) 573. (0.00003) RY*( 5) H 27 s( 5.17%)p18.32( 94.83%) 574. (0.00090) RY*( 1) H 28 s( 96.84%)p 0.03( 3.16%) -0.0031 0.9841 -0.0011 0.1106 0.0896 -0.1063 575. (0.00013) RY*( 2) H 28 s( 37.34%)p 1.68( 62.66%) 0.0006 -0.0110 0.6110 -0.4889 -0.0068 -0.6225 576. (0.00012) RY*( 3) H 28 s( 1.39%)p70.94( 98.61%) -0.0001 0.0910 0.0749 0.0415 -0.9909 0.0501 577. (0.00007) RY*( 4) H 28 s( 59.27%)p 0.69( 40.73%) 578. (0.00003) RY*( 5) H 28 s( 5.17%)p18.32( 94.83%) 579. (0.00472) RY*( 1) O 29 s( 2.46%)p39.12( 96.28%)d 0.51( 1.26%) -0.0000 0.0004 0.1492 -0.0485 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0188 -0.9549 -0.0265 0.0159 0.0014 0.2226 -0.0070 -0.0072 -0.0000 -0.0000 -0.0000 -0.0000 0.0214 0.0987 -0.0032 -0.0243 0.0064 -0.0418 580. (0.00087) RY*( 2) O 29 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.9683 -0.0227 0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1359 0.0070 0.1203 -0.1657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 581. (0.00055) RY*( 3) O 29 s( 61.03%)p 0.49( 29.79%)d 0.15( 9.18%) -0.0000 -0.0026 0.7683 -0.1410 -0.0081 -0.0000 -0.0000 -0.0000 -0.0000 0.0154 0.0294 -0.0442 -0.0068 -0.0015 -0.4446 -0.2986 -0.0892 -0.0000 -0.0000 -0.0000 -0.0000 -0.2744 0.0376 0.0178 -0.0153 0.1019 -0.0648 582. (0.00024) RY*( 4) O 29 s( 20.20%)p 3.39( 68.43%)d 0.56( 11.37%) -0.0000 0.0101 0.3413 -0.2917 0.0160 0.0000 0.0000 0.0000 0.0000 0.0198 0.2500 -0.0560 0.0399 0.0206 0.7552 0.2102 -0.0410 0.0000 0.0000 0.0000 0.0000 -0.2956 0.0996 0.1054 -0.0414 -0.0598 -0.0085 583. (0.00014) RY*( 5) O 29 s( 9.56%)p 1.13( 10.80%)d 8.33( 79.64%) 0.0000 -0.0091 0.3059 -0.0422 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.0380 0.0846 -0.0597 -0.1214 -0.0201 0.1538 -0.0422 -0.2350 0.0000 0.0000 0.0000 0.0000 0.8227 -0.1917 0.2052 -0.0191 0.1967 0.0424 584. (0.00010) RY*( 6) O 29 s( 0.00%)p 1.00( 22.96%)d 3.36( 77.04%) 585. (0.00008) RY*( 7) O 29 s( 8.06%)p 2.91( 23.45%)d 8.50( 68.49%) 586. (0.00003) RY*( 8) O 29 s( 5.48%)p 7.67( 42.04%)d 9.58( 52.48%) 587. (0.00002) RY*( 9) O 29 s( 1.56%)p58.97( 92.03%)d 4.10( 6.40%) 588. (0.00001) RY*(10) O 29 s( 84.78%)p 0.05( 4.26%)d 0.13( 10.96%) 589. (0.00001) RY*(11) O 29 s( 6.27%)p 8.33( 52.21%)d 6.62( 41.52%) 590. (0.00000) RY*(12) O 29 s( 0.44%)p99.99( 76.71%)d51.60( 22.85%) 591. (0.00000) RY*(13) O 29 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.02%) 592. (0.00000) RY*(14) O 29 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 593. (0.00000) RY*(15) O 29 s( 0.00%)p 1.00( 1.72%)d57.18( 98.28%) 594. (0.00000) RY*(16) O 29 s( 0.00%)p 1.00( 2.47%)d39.53( 97.53%) 595. (0.00000) RY*(17) O 29 s( 0.00%)p 1.00( 79.77%)d 0.25( 20.23%) 596. (0.00000) RY*(18) O 29 s( 0.16%)p25.64( 4.14%)d99.99( 95.70%) 597. (0.00000) RY*(19) O 29 s( 0.03%)p99.99( 98.31%)d55.90( 1.66%) 598. (0.00000) RY*(20) O 29 s( 0.02%)p36.78( 0.60%)d99.99( 99.39%) 599. (0.00000) RY*(21) O 29 s( 0.00%)p 1.00( 98.60%)d 0.01( 1.40%) 600. (0.00000) RY*(22) O 29 s( 0.05%)p31.49( 1.72%)d99.99( 98.23%) 601. (0.00113) RY*( 1) H 30 s( 97.43%)p 0.03( 2.57%) -0.0030 0.9871 0.0003 0.0000 0.1599 0.0113 602. (0.00018) RY*( 2) H 30 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 603. (0.00016) RY*( 3) H 30 s( 87.15%)p 0.15( 12.85%) 0.0063 -0.0007 0.9335 0.0000 0.0277 -0.3574 604. (0.00005) RY*( 4) H 30 s( 2.63%)p37.05( 97.37%) 605. (0.00005) RY*( 5) H 30 s( 12.83%)p 6.79( 87.17%) 606. (0.00078) RY*( 1) H 31 s( 98.21%)p 0.02( 1.79%) -0.0014 0.9910 0.0017 0.0000 -0.1011 -0.0875 607. (0.00025) RY*( 2) H 31 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 608. (0.00016) RY*( 3) H 31 s( 99.17%)p 0.01( 0.83%) 0.0011 -0.0063 0.9958 0.0000 0.0295 -0.0860 609. (0.00006) RY*( 4) H 31 s( 1.09%)p90.46( 98.91%) 610. (0.00004) RY*( 5) H 31 s( 1.56%)p63.02( 98.44%) 611. (0.00184) RY*( 1) H 32 s( 99.53%)p 0.00( 0.47%) 0.0051 0.9976 -0.0031 -0.0114 -0.0670 -0.0074 612. (0.00032) RY*( 2) H 32 s( 66.10%)p 0.51( 33.90%) -0.0019 0.0359 0.8122 -0.0779 0.4735 0.3296 613. (0.00010) RY*( 3) H 32 s( 19.35%)p 4.17( 80.65%) 614. (0.00007) RY*( 4) H 32 s( 5.70%)p16.53( 94.30%) 615. (0.00005) RY*( 5) H 32 s( 9.34%)p 9.71( 90.66%) 616. (0.00184) RY*( 1) H 33 s( 99.53%)p 0.00( 0.47%) 0.0051 0.9976 -0.0031 0.0114 -0.0670 -0.0074 617. (0.00032) RY*( 2) H 33 s( 66.10%)p 0.51( 33.90%) -0.0019 0.0359 0.8122 0.0779 0.4735 0.3296 618. (0.00010) RY*( 3) H 33 s( 19.35%)p 4.17( 80.65%) 619. (0.00007) RY*( 4) H 33 s( 5.70%)p16.53( 94.30%) 620. (0.00005) RY*( 5) H 33 s( 9.34%)p 9.71( 90.66%) 621. (0.00142) RY*( 1) H 34 s( 99.29%)p 0.01( 0.71%) -0.0035 0.9964 0.0051 -0.0149 -0.0000 -0.0831 622. (0.00035) RY*( 2) H 34 s( 84.88%)p 0.18( 15.12%) 0.0002 -0.0246 0.9209 0.2640 0.0000 -0.2856 623. (0.00015) RY*( 3) H 34 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 624. (0.00005) RY*( 4) H 34 s( 7.21%)p12.87( 92.79%) 625. (0.00004) RY*( 5) H 34 s( 8.66%)p10.54( 91.34%) 626. (0.00142) RY*( 1) H 35 s( 99.29%)p 0.01( 0.71%) -0.0035 0.9964 0.0051 0.0149 -0.0000 -0.0831 627. (0.00035) RY*( 2) H 35 s( 84.88%)p 0.18( 15.12%) 0.0002 -0.0246 0.9209 -0.2640 0.0000 -0.2856 628. (0.00015) RY*( 3) H 35 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 629. (0.00005) RY*( 4) H 35 s( 7.21%)p12.87( 92.79%) 630. (0.00004) RY*( 5) H 35 s( 8.66%)p10.54( 91.34%) 631. (0.00184) RY*( 1) H 36 s( 99.53%)p 0.00( 0.47%) 0.0051 0.9976 -0.0031 -0.0114 0.0670 -0.0074 632. (0.00032) RY*( 2) H 36 s( 66.10%)p 0.51( 33.90%) -0.0019 0.0359 0.8122 -0.0779 -0.4735 0.3296 633. (0.00010) RY*( 3) H 36 s( 19.35%)p 4.17( 80.65%) 634. (0.00007) RY*( 4) H 36 s( 5.70%)p16.53( 94.30%) 635. (0.00005) RY*( 5) H 36 s( 9.34%)p 9.71( 90.66%) 636. (0.00184) RY*( 1) H 37 s( 99.53%)p 0.00( 0.47%) 0.0051 0.9976 -0.0031 0.0114 0.0670 -0.0074 637. (0.00032) RY*( 2) H 37 s( 66.10%)p 0.51( 33.90%) -0.0019 0.0359 0.8122 0.0779 -0.4735 0.3296 638. (0.00010) RY*( 3) H 37 s( 19.35%)p 4.17( 80.65%) 639. (0.00007) RY*( 4) H 37 s( 5.70%)p16.53( 94.30%) 640. (0.00005) RY*( 5) H 37 s( 9.34%)p 9.71( 90.66%) 641. (0.00086) RY*( 1) H 38 s( 99.91%)p 0.00( 0.09%) -0.0022 0.9995 0.0001 0.0000 0.0091 -0.0291 642. (0.00022) RY*( 2) H 38 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 643. (0.00013) RY*( 3) H 38 s( 89.53%)p 0.12( 10.47%) 0.0057 0.0088 0.9462 0.0000 0.0509 0.3195 644. (0.00004) RY*( 4) H 38 s( 0.24%)p99.99( 99.76%) 645. (0.00005) RY*( 5) H 38 s( 10.36%)p 8.65( 89.64%) 646. (0.00056) RY*( 1) H 39 s( 98.78%)p 0.01( 1.22%) -0.0015 0.9939 -0.0016 0.0000 -0.0953 0.0558 647. (0.00021) RY*( 2) H 39 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 648. (0.00017) RY*( 3) H 39 s( 93.50%)p 0.07( 6.50%) 0.0047 0.0073 0.9669 0.0000 0.1708 0.1893 649. (0.00006) RY*( 4) H 39 s( 3.90%)p24.67( 96.10%) 650. (0.00004) RY*( 5) H 39 s( 3.87%)p24.86( 96.13%) 651. (0.00472) RY*( 1) O 40 s( 2.46%)p39.12( 96.28%)d 0.51( 1.26%) 0.0000 0.0004 0.1492 -0.0485 0.0014 -0.0000 0.0000 -0.0000 0.0000 -0.0188 0.9549 0.0265 -0.0159 0.0014 0.2226 -0.0070 -0.0072 0.0000 0.0000 -0.0000 -0.0000 -0.0214 -0.0987 -0.0032 -0.0243 0.0064 -0.0418 652. (0.00087) RY*( 2) O 40 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0096 0.9683 -0.0227 0.0363 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1359 -0.0070 0.1203 -0.1657 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 653. (0.00055) RY*( 3) O 40 s( 61.03%)p 0.49( 29.79%)d 0.15( 9.18%) -0.0000 -0.0026 0.7683 -0.1410 -0.0081 -0.0000 0.0000 -0.0000 0.0000 -0.0154 -0.0294 0.0442 0.0068 -0.0015 -0.4446 -0.2986 -0.0892 0.0000 0.0000 -0.0000 -0.0000 0.2744 -0.0376 0.0178 -0.0153 0.1019 -0.0648 654. (0.00024) RY*( 4) O 40 s( 20.20%)p 3.39( 68.43%)d 0.56( 11.37%) 0.0000 0.0101 0.3413 -0.2917 0.0160 -0.0000 0.0000 -0.0000 0.0000 -0.0198 -0.2500 0.0560 -0.0399 0.0206 0.7552 0.2102 -0.0410 0.0000 0.0000 -0.0000 -0.0000 0.2956 -0.0996 0.1054 -0.0414 -0.0598 -0.0085 655. (0.00014) RY*( 5) O 40 s( 9.56%)p 1.13( 10.80%)d 8.33( 79.64%) -0.0000 -0.0091 0.3059 -0.0422 -0.0094 0.0000 0.0000 -0.0000 0.0000 0.0380 -0.0846 0.0597 0.1214 -0.0201 0.1538 -0.0422 -0.2350 0.0000 0.0000 -0.0000 -0.0000 -0.8227 0.1917 0.2052 -0.0191 0.1967 0.0424 656. (0.00010) RY*( 6) O 40 s( 0.00%)p 1.00( 22.96%)d 3.36( 77.04%) 657. (0.00008) RY*( 7) O 40 s( 8.06%)p 2.91( 23.45%)d 8.50( 68.49%) 658. (0.00003) RY*( 8) O 40 s( 5.48%)p 7.67( 42.04%)d 9.58( 52.48%) 659. (0.00002) RY*( 9) O 40 s( 1.56%)p58.97( 92.03%)d 4.10( 6.40%) 660. (0.00001) RY*(10) O 40 s( 84.78%)p 0.05( 4.26%)d 0.13( 10.96%) 661. (0.00001) RY*(11) O 40 s( 6.27%)p 8.33( 52.21%)d 6.62( 41.52%) 662. (0.00000) RY*(12) O 40 s( 0.44%)p99.99( 76.71%)d51.60( 22.85%) 663. (0.00000) RY*(13) O 40 s( 99.93%)p 0.00( 0.04%)d 0.00( 0.02%) 664. (0.00000) RY*(14) O 40 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 665. (0.00000) RY*(15) O 40 s( 0.00%)p 1.00( 1.72%)d57.18( 98.28%) 666. (0.00000) RY*(16) O 40 s( 0.00%)p 1.00( 2.47%)d39.53( 97.53%) 667. (0.00000) RY*(17) O 40 s( 0.00%)p 1.00( 79.77%)d 0.25( 20.23%) 668. (0.00000) RY*(18) O 40 s( 0.16%)p25.64( 4.14%)d99.99( 95.70%) 669. (0.00000) RY*(19) O 40 s( 0.03%)p99.99( 98.31%)d55.90( 1.66%) 670. (0.00000) RY*(20) O 40 s( 0.02%)p36.78( 0.60%)d99.99( 99.39%) 671. (0.00000) RY*(21) O 40 s( 0.00%)p 1.00( 98.60%)d 0.01( 1.40%) 672. (0.00000) RY*(22) O 40 s( 0.05%)p31.49( 1.72%)d99.99( 98.23%) 673. (0.00145) RY*( 1) H 41 s( 98.11%)p 0.02( 1.89%) -0.0025 0.9905 -0.0013 0.0000 -0.1340 -0.0315 674. (0.00012) RY*( 2) H 41 s( 59.02%)p 0.69( 40.98%) 0.0060 -0.0124 0.7681 0.0000 0.0509 -0.6381 675. (0.00011) RY*( 3) H 41 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 676. (0.00009) RY*( 4) H 41 s( 20.00%)p 4.00( 80.00%) 677. (0.00003) RY*( 5) H 41 s( 22.90%)p 3.37( 77.10%) 678. (0.00090) RY*( 1) H 42 s( 96.84%)p 0.03( 3.16%) -0.0031 0.9841 -0.0011 0.1106 -0.0896 -0.1063 679. (0.00013) RY*( 2) H 42 s( 37.34%)p 1.68( 62.66%) 0.0006 -0.0110 0.6110 -0.4889 0.0068 -0.6225 680. (0.00012) RY*( 3) H 42 s( 1.39%)p70.94( 98.61%) -0.0001 0.0910 0.0749 0.0415 0.9909 0.0501 681. (0.00007) RY*( 4) H 42 s( 59.27%)p 0.69( 40.73%) 682. (0.00003) RY*( 5) H 42 s( 5.17%)p18.32( 94.83%) 683. (0.00090) RY*( 1) H 43 s( 96.84%)p 0.03( 3.16%) -0.0031 0.9841 -0.0011 -0.1106 -0.0896 -0.1063 684. (0.00013) RY*( 2) H 43 s( 37.34%)p 1.68( 62.66%) 0.0006 -0.0110 0.6110 0.4889 0.0068 -0.6225 685. (0.00012) RY*( 3) H 43 s( 1.39%)p70.94( 98.61%) -0.0001 0.0910 0.0749 -0.0415 0.9909 0.0501 686. (0.00007) RY*( 4) H 43 s( 59.27%)p 0.69( 40.73%) 687. (0.00003) RY*( 5) H 43 s( 5.17%)p18.32( 94.83%) 688. (0.05407) BD*( 1) C 1 - C 2 ( 48.96%) 0.6997* C 1 s( 28.30%)p 2.53( 71.56%)d 0.00( 0.14%) -0.0002 -0.5319 -0.0094 0.0017 -0.0005 0.0000 -0.0000 -0.0000 -0.0000 0.6492 0.0031 -0.0120 -0.0002 0.5421 -0.0118 -0.0068 -0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0320 0.0016 0.0183 -0.0002 -0.0026 -0.0009 ( 51.04%) -0.7144* C 2 s( 34.01%)p 1.94( 65.96%)d 0.00( 0.03%) 0.0001 -0.5830 -0.0155 0.0022 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.6280 0.0083 0.0024 0.0065 -0.5143 -0.0203 0.0114 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0168 0.0043 0.0045 -0.0014 -0.0011 0.0004 689. (0.00404) BD*( 1) C 1 - H 41 ( 38.62%) 0.6214* C 1 s( 24.56%)p 3.07( 75.37%)d 0.00( 0.07%) 0.0000 -0.4956 0.0049 -0.0013 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.7582 0.0006 -0.0078 0.0005 0.4225 0.0144 -0.0009 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0185 0.0068 0.0181 0.0024 0.0009 0.0003 ( 61.38%) -0.7835* H 41 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0004 -0.0000 0.0127 -0.0088 690. (0.00590) BD*( 1) C 1 - H 42 ( 39.38%) 0.6275* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) -0.0001 0.4853 -0.0026 0.0011 -0.0003 -0.7066 -0.0006 -0.0017 -0.0014 -0.0312 -0.0150 0.0034 -0.0004 0.5128 -0.0039 0.0017 -0.0006 0.0105 -0.0040 -0.0243 -0.0034 -0.0030 -0.0006 0.0172 0.0028 0.0009 -0.0010 ( 60.62%) -0.7786* H 42 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 0.0122 -0.0000 -0.0086 691. (0.00590) BD*( 1) C 1 - H 43 ( 39.38%) 0.6275* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0001 -0.4853 0.0026 -0.0011 0.0003 -0.7066 -0.0006 -0.0017 -0.0014 0.0312 0.0150 -0.0034 0.0004 -0.5128 0.0039 -0.0017 0.0006 0.0105 -0.0040 -0.0243 -0.0034 0.0030 0.0006 -0.0172 -0.0028 -0.0009 0.0010 ( 60.62%) -0.7786* H 43 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0122 0.0000 0.0086 692. (0.06742) BD*( 1) C 2 - C 3 ( 52.29%) 0.7231* C 2 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.05%) 0.0002 0.5938 0.0127 0.0046 0.0011 0.0000 0.0000 0.0000 0.0000 -0.7619 -0.0105 0.0110 0.0042 0.2569 0.0034 -0.0049 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0127 0.0025 -0.0114 0.0071 -0.0117 -0.0006 ( 47.71%) -0.6907* C 3 s( 31.13%)p 2.21( 68.81%)d 0.00( 0.06%) -0.0001 0.5578 0.0100 0.0026 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7858 0.0177 -0.0049 -0.0030 -0.2652 -0.0047 0.0001 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0096 -0.0071 -0.0184 -0.0067 -0.0054 -0.0068 693. (0.01130) BD*( 1) C 2 - O 40 ( 65.52%) 0.8095* C 2 s( 30.62%)p 2.26( 69.27%)d 0.00( 0.11%) -0.0000 -0.5517 0.0423 0.0032 0.0025 0.0000 0.0000 0.0000 0.0000 -0.1546 0.0229 0.0007 -0.0031 0.8152 -0.0604 -0.0078 0.0007 0.0000 0.0000 0.0000 0.0000 0.0079 -0.0032 -0.0006 -0.0019 -0.0305 0.0073 ( 34.48%) -0.5872* O 40 s( 42.62%)p 1.34( 56.92%)d 0.01( 0.46%) -0.0000 -0.6528 0.0096 0.0054 0.0001 0.0000 0.0000 0.0000 0.0000 0.1476 0.0000 0.0002 -0.0002 -0.7397 0.0166 -0.0006 0.0011 0.0000 0.0000 0.0000 0.0000 0.0233 0.0011 0.0007 -0.0001 -0.0634 -0.0043 694. (0.14812) BD*( 2) C 2 - O 40 ( 67.75%) 0.8231* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9986 0.0267 0.0204 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 -0.0004 -0.0368 -0.0054 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 ( 32.25%) -0.5679* O 40 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9980 -0.0155 0.0040 -0.0029 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0123 -0.0001 0.0606 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 695. (0.02336) BD*( 1) C 3 - C 4 ( 49.24%) 0.7017* C 3 s( 34.55%)p 1.89( 65.36%)d 0.00( 0.09%) 0.0000 -0.5878 0.0066 0.0003 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.1490 0.0148 -0.0007 0.0013 -0.7944 0.0105 0.0062 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0066 0.0055 0.0164 -0.0068 -0.0199 -0.0116 ( 50.76%) -0.7124* C 4 s( 35.71%)p 1.80( 64.19%)d 0.00( 0.10%) -0.0000 -0.5976 0.0058 0.0008 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.2063 0.0238 0.0015 0.0019 0.7737 -0.0029 -0.0146 0.0020 0.0000 0.0000 0.0000 0.0000 0.0016 0.0066 0.0124 -0.0073 -0.0262 -0.0053 696. (0.02312) BD*( 1) C 3 - C 8 ( 48.75%) 0.6982* C 3 s( 34.21%)p 1.92( 65.71%)d 0.00( 0.08%) 0.0000 -0.5848 0.0100 0.0023 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.5992 -0.0023 -0.0056 0.0020 0.5453 -0.0236 -0.0053 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0069 -0.0149 0.0210 0.0013 -0.0086 0.0017 ( 51.25%) -0.7159* C 8 s( 35.39%)p 1.82( 64.43%)d 0.01( 0.18%) -0.0002 -0.5949 -0.0002 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.6124 0.0208 0.0083 -0.0003 -0.5179 -0.0215 0.0079 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0146 -0.0130 0.0322 -0.0025 -0.0193 0.0029 697. (0.37041) BD*( 2) C 3 - C 8 ( 44.17%) 0.6646* C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0072 -0.0153 -0.0015 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0011 0.0093 0.0007 0.0045 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 ( 55.83%) -0.7472* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 0.0000 0.0000 -0.9996 -0.0007 -0.0189 -0.0020 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0020 -0.0060 -0.0176 -0.0073 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 698. (0.01306) BD*( 1) C 4 - C 5 ( 50.16%) 0.7082* C 4 s( 35.95%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5994 -0.0133 -0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 -0.7541 0.0030 0.0123 -0.0017 0.2622 -0.0429 0.0006 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0060 -0.0075 -0.0309 -0.0001 -0.0025 -0.0084 ( 49.84%) -0.7060* C 5 s( 36.75%)p 1.72( 63.15%)d 0.00( 0.10%) -0.0001 0.6059 -0.0197 0.0001 -0.0005 0.0000 0.0000 0.0000 0.0000 0.7612 -0.0286 -0.0095 0.0012 -0.2238 -0.0326 0.0077 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0062 -0.0249 -0.0042 0.0064 -0.0097 699. (0.30356) BD*( 2) C 4 - C 5 ( 52.65%) 0.7256* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0144 0.0217 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0066 -0.0040 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.35%) -0.6881* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0171 0.0191 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0073 -0.0172 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 700. (0.01385) BD*( 1) C 4 - H 39 ( 39.51%) 0.6285* C 4 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0160 -0.0014 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.6216 -0.0112 0.0005 0.0024 -0.5754 -0.0037 -0.0018 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0150 -0.0107 0.0097 0.0021 -0.0025 -0.0022 ( 60.49%) -0.7778* H 39 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0006 -0.0000 0.0142 0.0149 701. (0.02302) BD*( 1) C 5 - C 6 ( 50.74%) 0.7123* C 5 s( 34.25%)p 1.92( 65.61%)d 0.00( 0.14%) 0.0002 0.5852 -0.0065 -0.0015 0.0011 0.0000 0.0000 0.0000 0.0000 -0.6190 0.0326 0.0065 -0.0004 -0.5211 -0.0146 0.0098 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0214 0.0105 -0.0232 0.0012 0.0159 -0.0029 ( 49.26%) -0.7019* C 6 s( 36.85%)p 1.71( 63.09%)d 0.00( 0.06%) -0.0002 0.6071 0.0007 0.0001 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.5683 0.0324 -0.0064 -0.0006 0.5535 -0.0195 -0.0025 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0169 -0.0077 -0.0110 -0.0033 0.0088 0.0040 702. (0.01324) BD*( 1) C 5 - H 38 ( 38.98%) 0.6243* C 5 s( 28.88%)p 2.46( 71.08%)d 0.00( 0.04%) 0.0003 -0.5370 -0.0209 -0.0010 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.1851 0.0034 -0.0035 -0.0030 -0.8224 -0.0095 -0.0007 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0083 0.0049 0.0060 -0.0037 -0.0121 -0.0113 ( 61.02%) -0.7812* H 38 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0006 -0.0000 -0.0058 0.0205 703. (0.03006) BD*( 1) C 6 - C 7 ( 49.63%) 0.7045* C 6 s( 38.32%)p 1.61( 61.62%)d 0.00( 0.05%) -0.0001 -0.6190 -0.0056 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0967 -0.0087 0.0009 0.0010 0.7790 -0.0017 -0.0066 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0016 -0.0044 0.0034 0.0077 -0.0200 0.0045 ( 50.37%) -0.7097* C 7 s( 34.17%)p 1.92( 65.69%)d 0.00( 0.14%) -0.0000 -0.5845 -0.0005 -0.0002 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 0.2093 -0.0292 0.0021 -0.0023 -0.7824 0.0035 0.0117 -0.0032 -0.0000 -0.0000 -0.0000 -0.0000 0.0066 0.0055 0.0145 -0.0075 -0.0320 -0.0055 704. (0.39316) BD*( 2) C 6 - C 7 ( 54.88%) 0.7408* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.0124 0.0137 0.0061 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0123 0.0034 -0.0154 0.0011 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 ( 45.12%) -0.6717* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0210 0.0136 0.0022 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0064 0.0016 0.0198 0.0014 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 705. (0.02961) BD*( 1) C 6 - O 11 ( 67.97%) 0.8244* C 6 s( 24.57%)p 3.06( 75.31%)d 0.00( 0.12%) -0.0001 0.4955 -0.0158 -0.0005 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.8161 0.0228 0.0026 0.0035 0.2924 -0.0333 -0.0004 -0.0029 0.0000 -0.0000 -0.0000 0.0000 -0.0142 0.0132 -0.0244 0.0096 -0.0101 0.0035 ( 32.03%) -0.5660* O 11 s( 33.89%)p 1.94( 65.91%)d 0.01( 0.20%) -0.0000 0.5820 -0.0125 0.0025 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.7454 -0.0109 -0.0071 -0.0017 -0.3213 -0.0049 0.0013 0.0030 -0.0000 -0.0000 0.0000 0.0000 -0.0354 -0.0022 -0.0278 -0.0008 0.0006 -0.0008 706. (0.01398) BD*( 1) C 7 - C 8 ( 49.09%) 0.7007* C 7 s( 36.84%)p 1.71( 63.07%)d 0.00( 0.09%) 0.0001 -0.6064 -0.0263 0.0009 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.7520 0.0152 0.0111 -0.0015 0.2517 -0.0388 0.0029 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0083 0.0268 0.0036 0.0004 0.0095 ( 50.91%) -0.7135* C 8 s( 35.48%)p 1.81( 64.28%)d 0.01( 0.24%) -0.0002 -0.5956 -0.0050 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.7686 -0.0268 -0.0092 0.0008 -0.2213 -0.0474 0.0065 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0139 0.0076 0.0442 0.0003 -0.0084 0.0114 707. (0.01462) BD*( 1) C 7 - H 10 ( 39.31%) 0.6270* C 7 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) -0.0003 0.5372 -0.0229 0.0005 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.6229 -0.0106 0.0032 0.0029 -0.5677 0.0013 -0.0002 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0112 0.0125 -0.0146 -0.0005 0.0013 0.0015 ( 60.69%) -0.7790* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0006 -0.0000 0.0139 0.0147 708. (0.01526) BD*( 1) C 8 - H 9 ( 38.38%) 0.6195* C 8 s( 28.69%)p 2.48( 71.26%)d 0.00( 0.05%) -0.0004 0.5356 -0.0043 -0.0029 0.0000 0.0000 0.0000 0.0000 0.1774 0.0008 -0.0008 -0.0019 -0.8252 -0.0100 0.0008 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0052 -0.0059 0.0040 0.0166 0.0112 ( 61.62%) -0.7850* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0005 -0.0000 -0.0060 0.0193 709. (0.02088) BD*( 1) O 11 - C 12 ( 31.37%) 0.5601* O 11 s( 28.84%)p 2.46( 70.99%)d 0.01( 0.17%) 0.0000 -0.5366 0.0221 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6494 -0.0164 -0.0088 0.0016 0.5364 0.0021 -0.0068 -0.0018 0.0000 0.0000 -0.0000 -0.0000 -0.0312 -0.0026 0.0148 -0.0009 -0.0232 0.0006 ( 68.63%) -0.8284* C 12 s( 20.56%)p 3.86( 79.27%)d 0.01( 0.17%) -0.0000 -0.4520 -0.0357 0.0002 0.0010 0.0000 0.0000 0.0000 0.0000 -0.7197 0.0127 0.0084 0.0005 -0.5230 0.0325 -0.0010 -0.0007 -0.0000 0.0000 -0.0000 -0.0000 -0.0296 -0.0127 0.0258 0.0012 0.0006 -0.0047 710. (0.01103) BD*( 1) C 12 - C 13 ( 49.89%) 0.7063* C 12 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) -0.0001 -0.5505 -0.0224 0.0013 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.6885 0.0121 -0.0126 -0.0002 -0.4704 0.0029 0.0031 -0.0040 0.0000 -0.0000 0.0000 0.0000 0.0241 -0.0015 0.0155 -0.0026 0.0006 -0.0017 ( 50.11%) -0.7079* C 13 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.09%) -0.0002 -0.5239 -0.0178 0.0005 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.7065 0.0178 -0.0066 0.0038 0.4741 0.0055 0.0051 0.0016 -0.0000 -0.0000 0.0000 0.0000 0.0225 0.0017 0.0192 -0.0027 -0.0047 0.0036 711. (0.02621) BD*( 1) C 12 - H 36 ( 40.75%) 0.6384* C 12 s( 24.63%)p 3.06( 75.26%)d 0.00( 0.11%) 0.0000 -0.4960 0.0187 -0.0007 -0.0001 0.7066 0.0070 0.0088 0.0009 -0.0539 -0.0017 0.0030 0.0006 0.5002 0.0008 0.0022 -0.0011 -0.0002 0.0023 -0.0246 -0.0009 0.0081 -0.0034 -0.0204 -0.0002 0.0013 -0.0002 ( 59.25%) -0.7697* H 36 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0050 0.0003 -0.0137 -0.0007 -0.0114 712. (0.02621) BD*( 1) C 12 - H 37 ( 40.75%) 0.6384* C 12 s( 24.63%)p 3.06( 75.26%)d 0.00( 0.11%) 0.0000 -0.4960 0.0187 -0.0007 -0.0001 -0.7066 -0.0070 -0.0088 -0.0009 -0.0539 -0.0017 0.0030 0.0006 0.5002 0.0008 0.0022 -0.0011 0.0002 -0.0023 0.0246 0.0009 0.0081 -0.0034 -0.0204 -0.0002 0.0013 -0.0002 ( 59.25%) -0.7697* H 37 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0050 0.0003 0.0137 -0.0007 -0.0114 713. (0.01103) BD*( 1) C 13 - C 14 ( 50.11%) 0.7079* C 13 s( 27.48%)p 2.64( 72.43%)d 0.00( 0.09%) 0.0002 0.5239 0.0178 -0.0005 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.7065 0.0178 -0.0066 0.0038 -0.4741 -0.0055 -0.0051 -0.0016 0.0000 0.0000 -0.0000 -0.0000 0.0225 0.0017 -0.0192 0.0027 0.0047 -0.0036 ( 49.89%) -0.7063* C 14 s( 30.36%)p 2.29( 69.56%)d 0.00( 0.08%) 0.0001 0.5505 0.0224 -0.0013 0.0005 0.0000 0.0000 0.0000 0.0000 0.6885 0.0121 -0.0126 -0.0002 0.4704 -0.0029 -0.0031 0.0040 0.0000 -0.0000 -0.0000 -0.0000 0.0241 -0.0015 -0.0155 0.0026 -0.0006 0.0017 714. (0.01519) BD*( 1) C 13 - H 34 ( 39.19%) 0.6261* C 13 s( 22.57%)p 3.43( 77.35%)d 0.00( 0.08%) -0.0000 -0.4748 0.0153 -0.0007 -0.0001 -0.7064 -0.0190 0.0065 -0.0035 -0.0000 -0.0000 0.0000 -0.0000 -0.5235 0.0058 0.0015 0.0009 -0.0000 -0.0000 -0.0231 -0.0036 0.0000 0.0000 -0.0147 -0.0042 0.0060 -0.0040 ( 60.81%) -0.7798* H 34 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0023 0.0001 0.0134 -0.0000 0.0120 715. (0.01519) BD*( 1) C 13 - H 35 ( 39.19%) 0.6261* C 13 s( 22.57%)p 3.43( 77.35%)d 0.00( 0.08%) 0.0000 0.4748 -0.0153 0.0007 0.0001 -0.7064 -0.0190 0.0065 -0.0035 -0.0000 0.0000 -0.0000 0.0000 0.5235 -0.0058 -0.0015 -0.0009 0.0000 0.0000 -0.0231 -0.0036 -0.0000 0.0000 0.0147 0.0042 -0.0060 0.0040 ( 60.81%) -0.7798* H 35 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0023 -0.0001 0.0134 0.0000 -0.0120 716. (0.02088) BD*( 1) C 14 - O 15 ( 68.63%) 0.8284* C 14 s( 20.56%)p 3.86( 79.27%)d 0.01( 0.17%) 0.0000 0.4520 0.0357 -0.0002 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.7197 0.0127 0.0084 0.0005 0.5230 -0.0325 0.0010 0.0007 -0.0000 0.0000 0.0000 0.0000 -0.0296 -0.0127 -0.0258 -0.0012 -0.0006 0.0047 ( 31.37%) -0.5601* O 15 s( 28.84%)p 2.46( 70.99%)d 0.01( 0.17%) -0.0000 0.5366 -0.0221 -0.0007 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6494 -0.0164 -0.0088 0.0016 -0.5364 -0.0021 0.0068 0.0018 0.0000 0.0000 0.0000 -0.0000 -0.0312 -0.0026 -0.0148 0.0009 0.0232 -0.0006 717. (0.02621) BD*( 1) C 14 - H 32 ( 40.75%) 0.6384* C 14 s( 24.63%)p 3.06( 75.26%)d 0.00( 0.11%) 0.0000 -0.4960 0.0187 -0.0007 -0.0001 0.7066 0.0070 0.0088 0.0009 0.0539 0.0017 -0.0030 -0.0006 0.5002 0.0008 0.0022 -0.0011 0.0002 -0.0023 -0.0246 -0.0009 -0.0081 0.0034 -0.0204 -0.0002 0.0013 -0.0002 ( 59.25%) -0.7697* H 32 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0050 0.0003 -0.0137 0.0007 -0.0114 718. (0.02621) BD*( 1) C 14 - H 33 ( 40.75%) 0.6384* C 14 s( 24.63%)p 3.06( 75.26%)d 0.00( 0.11%) 0.0000 -0.4960 0.0187 -0.0007 -0.0001 -0.7066 -0.0070 -0.0088 -0.0009 0.0539 0.0017 -0.0030 -0.0006 0.5002 0.0008 0.0022 -0.0011 -0.0002 0.0023 0.0246 0.0009 -0.0081 0.0034 -0.0204 -0.0002 0.0013 -0.0002 ( 59.25%) -0.7697* H 33 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0050 0.0003 0.0137 0.0007 -0.0114 719. (0.02961) BD*( 1) O 15 - C 16 ( 32.03%) 0.5660* O 15 s( 33.89%)p 1.94( 65.91%)d 0.01( 0.20%) -0.0000 0.5820 -0.0125 0.0025 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.7454 0.0109 0.0071 0.0017 -0.3213 -0.0049 0.0013 0.0030 0.0000 0.0000 0.0000 -0.0000 0.0354 0.0022 -0.0278 -0.0008 0.0006 -0.0008 ( 67.97%) -0.8244* C 16 s( 24.57%)p 3.06( 75.31%)d 0.00( 0.12%) -0.0001 0.4955 -0.0158 -0.0005 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.8161 -0.0228 -0.0026 -0.0035 0.2924 -0.0333 -0.0004 -0.0029 -0.0000 0.0000 0.0000 -0.0000 0.0142 -0.0132 -0.0244 0.0096 -0.0101 0.0035 720. (0.03006) BD*( 1) C 16 - C 17 ( 49.63%) 0.7045* C 16 s( 38.32%)p 1.61( 61.62%)d 0.00( 0.05%) -0.0001 -0.6190 -0.0056 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0967 0.0087 -0.0009 -0.0010 0.7790 -0.0017 -0.0066 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0016 0.0044 0.0034 0.0077 -0.0200 0.0045 ( 50.37%) -0.7097* C 17 s( 34.17%)p 1.92( 65.69%)d 0.00( 0.14%) -0.0000 -0.5845 -0.0005 -0.0002 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.2093 0.0292 -0.0021 0.0023 -0.7824 0.0035 0.0117 -0.0032 -0.0000 -0.0000 -0.0000 -0.0000 -0.0066 -0.0055 0.0145 -0.0075 -0.0320 -0.0055 721. (0.39316) BD*( 2) C 16 - C 17 ( 54.88%) 0.7408* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9996 0.0124 0.0137 0.0061 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0123 -0.0034 -0.0154 0.0011 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 ( 45.12%) -0.6717* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9995 0.0210 0.0136 0.0022 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0064 -0.0016 0.0198 0.0014 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 722. (0.02302) BD*( 1) C 16 - C 21 ( 49.26%) 0.7019* C 16 s( 36.85%)p 1.71( 63.09%)d 0.00( 0.06%) 0.0002 -0.6071 -0.0007 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.5683 0.0324 -0.0064 -0.0006 -0.5535 0.0195 0.0025 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0169 -0.0077 0.0110 0.0033 -0.0088 -0.0040 ( 50.74%) -0.7123* C 21 s( 34.25%)p 1.92( 65.61%)d 0.00( 0.14%) -0.0002 -0.5852 0.0065 0.0015 -0.0011 -0.0000 -0.0000 -0.0000 0.0000 -0.6190 0.0326 0.0065 -0.0004 0.5211 0.0146 -0.0098 0.0045 0.0000 0.0000 0.0000 0.0000 0.0214 0.0105 0.0232 -0.0012 -0.0159 0.0029 723. (0.01398) BD*( 1) C 17 - C 18 ( 49.09%) 0.7007* C 17 s( 36.84%)p 1.71( 63.07%)d 0.00( 0.09%) 0.0001 -0.6064 -0.0263 0.0009 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.7520 -0.0152 -0.0111 0.0015 0.2517 -0.0388 0.0029 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0083 0.0268 0.0036 0.0004 0.0095 ( 50.91%) -0.7135* C 18 s( 35.48%)p 1.81( 64.28%)d 0.01( 0.24%) -0.0002 -0.5956 -0.0050 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.7686 0.0268 0.0092 -0.0008 -0.2213 -0.0474 0.0065 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0139 -0.0076 0.0442 0.0003 -0.0084 0.0114 724. (0.01462) BD*( 1) C 17 - H 31 ( 39.31%) 0.6270* C 17 s( 28.91%)p 2.46( 71.04%)d 0.00( 0.05%) 0.0003 -0.5372 0.0229 -0.0005 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.6229 -0.0106 0.0032 0.0029 0.5677 -0.0013 0.0002 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0112 0.0125 0.0146 0.0005 -0.0013 -0.0015 ( 60.69%) -0.7790* H 31 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0006 -0.0000 0.0139 -0.0147 725. (0.02312) BD*( 1) C 18 - C 19 ( 51.25%) 0.7159* C 18 s( 35.39%)p 1.82( 64.43%)d 0.01( 0.18%) 0.0002 0.5949 0.0002 0.0020 0.0000 0.0000 0.0000 0.0000 -0.6124 0.0208 0.0083 -0.0003 0.5179 0.0215 -0.0079 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0146 -0.0130 -0.0322 0.0025 0.0193 -0.0029 ( 48.75%) -0.6982* C 19 s( 34.21%)p 1.92( 65.71%)d 0.00( 0.08%) -0.0000 0.5848 -0.0100 -0.0023 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.5992 -0.0023 -0.0056 0.0020 -0.5453 0.0236 0.0053 -0.0012 0.0000 -0.0000 0.0000 -0.0000 -0.0069 -0.0149 -0.0210 -0.0013 0.0086 -0.0017 726. (0.37041) BD*( 2) C 18 - C 19 ( 55.83%) 0.7472* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0007 0.0189 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.0060 0.0176 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 44.17%) -0.6646* C 19 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0072 0.0153 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0093 -0.0007 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 727. (0.01526) BD*( 1) C 18 - H 30 ( 38.38%) 0.6195* C 18 s( 28.69%)p 2.48( 71.26%)d 0.00( 0.05%) -0.0004 0.5356 -0.0043 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.1774 -0.0008 0.0008 0.0019 -0.8252 -0.0100 0.0008 0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0064 0.0052 -0.0059 0.0040 0.0166 0.0112 ( 61.62%) -0.7850* H 30 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0005 -0.0000 0.0060 0.0193 728. (0.02336) BD*( 1) C 19 - C 20 ( 49.24%) 0.7017* C 19 s( 34.55%)p 1.89( 65.36%)d 0.00( 0.09%) 0.0000 -0.5878 0.0066 0.0003 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.1490 -0.0148 0.0007 -0.0013 -0.7944 0.0105 0.0062 -0.0016 -0.0000 0.0000 -0.0000 0.0000 -0.0066 -0.0055 0.0164 -0.0068 -0.0199 -0.0116 ( 50.76%) -0.7124* C 20 s( 35.71%)p 1.80( 64.19%)d 0.00( 0.10%) -0.0000 -0.5976 0.0058 0.0008 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.2063 -0.0238 -0.0015 -0.0019 0.7737 -0.0029 -0.0146 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0016 -0.0066 0.0124 -0.0073 -0.0262 -0.0053 729. (0.06742) BD*( 1) C 19 - C 24 ( 47.71%) 0.6907* C 19 s( 31.13%)p 2.21( 68.81%)d 0.00( 0.06%) -0.0001 0.5578 0.0100 0.0026 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.7858 -0.0177 0.0049 0.0030 -0.2652 -0.0047 0.0001 0.0008 0.0000 -0.0000 0.0000 -0.0000 0.0096 0.0071 -0.0184 -0.0067 -0.0054 -0.0068 ( 52.29%) -0.7231* C 24 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.05%) 0.0002 0.5938 0.0127 0.0046 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.7619 0.0105 -0.0110 -0.0042 0.2569 0.0034 -0.0049 0.0014 -0.0000 -0.0000 0.0000 -0.0000 0.0127 -0.0025 -0.0114 0.0071 -0.0117 -0.0006 730. (0.01306) BD*( 1) C 20 - C 21 ( 50.16%) 0.7082* C 20 s( 35.95%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5994 -0.0133 -0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.7541 -0.0030 -0.0123 0.0017 0.2622 -0.0429 0.0006 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0060 0.0075 -0.0309 -0.0001 -0.0025 -0.0084 ( 49.84%) -0.7060* C 21 s( 36.75%)p 1.72( 63.15%)d 0.00( 0.10%) -0.0001 0.6059 -0.0197 0.0001 -0.0005 0.0000 0.0000 0.0000 -0.0000 -0.7612 0.0286 0.0095 -0.0012 -0.2238 -0.0326 0.0077 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0149 0.0062 -0.0249 -0.0042 0.0064 -0.0097 731. (0.30356) BD*( 2) C 20 - C 21 ( 52.65%) 0.7256* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0144 0.0217 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0066 -0.0040 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 47.35%) -0.6881* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0171 0.0191 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0073 -0.0172 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 732. (0.01385) BD*( 1) C 20 - H 23 ( 39.51%) 0.6285* C 20 s( 28.19%)p 2.55( 71.76%)d 0.00( 0.04%) -0.0004 0.5307 0.0160 0.0014 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.6216 -0.0112 0.0005 0.0024 0.5754 0.0037 0.0018 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0150 -0.0107 -0.0097 -0.0021 0.0025 0.0022 ( 60.49%) -0.7778* H 23 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0006 -0.0000 0.0142 -0.0149 733. (0.01324) BD*( 1) C 21 - H 22 ( 38.98%) 0.6243* C 21 s( 28.88%)p 2.46( 71.08%)d 0.00( 0.04%) 0.0003 -0.5370 -0.0209 -0.0010 0.0006 -0.0000 -0.0000 -0.0000 0.0000 -0.1851 -0.0034 0.0035 0.0030 -0.8224 -0.0095 -0.0007 0.0037 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0049 0.0060 -0.0037 -0.0121 -0.0113 ( 61.02%) -0.7812* H 22 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0006 -0.0000 0.0058 0.0205 734. (0.05407) BD*( 1) C 24 - C 25 ( 51.04%) 0.7144* C 24 s( 34.01%)p 1.94( 65.96%)d 0.00( 0.03%) -0.0001 0.5830 0.0155 -0.0022 0.0003 0.0000 0.0000 0.0000 0.0000 -0.6280 0.0083 0.0024 0.0065 0.5143 0.0203 -0.0114 -0.0018 0.0000 0.0000 -0.0000 0.0000 -0.0168 0.0043 -0.0045 0.0014 0.0011 -0.0004 ( 48.96%) -0.6997* C 25 s( 28.30%)p 2.53( 71.56%)d 0.00( 0.14%) 0.0002 0.5319 0.0094 -0.0017 0.0005 0.0000 0.0000 0.0000 -0.0000 0.6492 0.0031 -0.0120 -0.0002 -0.5421 0.0118 0.0068 0.0004 0.0000 -0.0000 0.0000 -0.0000 -0.0320 0.0016 -0.0183 0.0002 0.0026 0.0009 735. (0.01130) BD*( 1) C 24 - O 29 ( 65.52%) 0.8095* C 24 s( 30.62%)p 2.26( 69.27%)d 0.00( 0.11%) -0.0000 -0.5517 0.0423 0.0032 0.0025 0.0000 0.0000 0.0000 0.0000 0.1546 -0.0229 -0.0007 0.0031 0.8152 -0.0604 -0.0078 0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0079 0.0032 -0.0006 -0.0019 -0.0305 0.0073 ( 34.48%) -0.5872* O 29 s( 42.62%)p 1.34( 56.92%)d 0.01( 0.46%) -0.0000 -0.6528 0.0096 0.0054 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1476 -0.0000 -0.0002 0.0002 -0.7397 0.0166 -0.0006 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.0011 0.0007 -0.0001 -0.0634 -0.0043 736. (0.14812) BD*( 2) C 24 - O 29 ( 67.75%) 0.8231* C 24 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0267 0.0204 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0004 -0.0368 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 32.25%) -0.5679* O 29 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0155 0.0040 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0001 0.0606 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 737. (0.00404) BD*( 1) C 25 - H 26 ( 38.62%) 0.6214* C 25 s( 24.56%)p 3.07( 75.37%)d 0.00( 0.07%) -0.0000 0.4956 -0.0049 0.0013 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.7582 0.0006 -0.0078 0.0005 -0.4225 -0.0144 0.0009 0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0185 0.0068 -0.0181 -0.0024 -0.0009 -0.0003 ( 61.38%) -0.7835* H 26 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0004 -0.0000 0.0127 0.0088 738. (0.00590) BD*( 1) C 25 - H 27 ( 39.38%) 0.6275* C 25 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0001 -0.4853 0.0026 -0.0011 0.0003 -0.7066 -0.0006 -0.0017 -0.0014 -0.0312 -0.0150 0.0034 -0.0004 -0.5128 0.0039 -0.0017 0.0006 -0.0105 0.0040 -0.0243 -0.0034 -0.0030 -0.0006 -0.0172 -0.0028 -0.0009 0.0010 ( 60.62%) -0.7786* H 27 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 0.0122 -0.0000 0.0086 739. (0.00590) BD*( 1) C 25 - H 28 ( 39.38%) 0.6275* C 25 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) -0.0001 0.4853 -0.0026 0.0011 -0.0003 -0.7066 -0.0006 -0.0017 -0.0014 0.0312 0.0150 -0.0034 0.0004 0.5128 -0.0039 0.0017 -0.0006 -0.0105 0.0040 -0.0243 -0.0034 0.0030 0.0006 0.0172 0.0028 0.0009 -0.0010 ( 60.62%) -0.7786* H 28 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 0.0122 0.0000 -0.0086 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 2 131.0 270.0 129.3 270.0 1.8 -- -- -- 5. BD ( 1) C 2 - C 3 70.0 270.0 71.3 270.0 1.3 108.7 90.0 1.4 7. BD ( 2) C 2 - O 40 169.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) C 3 - C 4 13.0 270.0 11.9 270.0 1.1 -- -- -- 9. BD ( 1) C 3 - C 8 131.2 270.0 -- -- -- 47.5 90.0 1.3 10. BD ( 2) C 3 - C 8 131.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 11. BD ( 1) C 4 - C 5 71.9 270.0 73.6 270.0 1.6 109.1 90.0 1.0 12. BD ( 2) C 4 - C 5 71.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 16. BD ( 1) C 6 - C 7 167.8 90.0 172.4 90.0 4.5 -- -- -- 17. BD ( 2) C 6 - C 7 167.8 90.0 90.0 0.0 90.0 90.0 0.0 90.0 18. BD ( 1) C 6 - O 11 67.6 270.0 72.0 270.0 4.4 113.9 90.0 1.5 19. BD ( 1) C 7 - C 8 107.3 90.0 -- -- -- 70.2 270.0 2.5 20. BD ( 1) C 7 - H 10 133.3 270.0 132.0 270.0 1.3 -- -- -- 21. BD ( 1) C 8 - H 9 167.0 90.0 168.1 90.0 1.1 -- -- -- 22. BD ( 1) O 11 - C 12 128.5 270.0 130.3 270.0 1.7 54.8 90.0 3.4 24. BD ( 1) C 12 - H 36 125.8 177.4 124.7 175.9 1.7 -- -- -- 25. BD ( 1) C 12 - H 37 125.8 2.6 124.7 4.1 1.7 -- -- -- 29. BD ( 1) C 14 - O 15 51.5 270.0 54.8 270.0 3.4 130.3 90.0 1.7 30. BD ( 1) C 14 - H 32 125.8 182.6 124.7 184.1 1.7 -- -- -- 31. BD ( 1) C 14 - H 33 125.8 357.4 124.7 355.9 1.7 -- -- -- 32. BD ( 1) O 15 - C 16 112.4 270.0 113.9 270.0 1.5 72.0 90.0 4.4 33. BD ( 1) C 16 - C 17 167.8 270.0 172.4 270.0 4.5 -- -- -- 34. BD ( 2) C 16 - C 17 167.8 270.0 90.0 0.0 90.0 90.0 0.0 90.0 36. BD ( 1) C 17 - C 18 107.3 270.0 -- -- -- 70.2 90.0 2.5 37. BD ( 1) C 17 - H 31 133.3 90.0 132.0 90.0 1.3 -- -- -- 38. BD ( 1) C 18 - C 19 48.8 270.0 47.5 270.0 1.3 -- -- -- 39. BD ( 2) C 18 - C 19 48.8 270.0 90.0 0.0 90.0 90.0 0.0 90.0 40. BD ( 1) C 18 - H 30 167.0 270.0 168.1 270.0 1.1 -- -- -- 41. BD ( 1) C 19 - C 20 13.0 90.0 11.9 90.0 1.1 -- -- -- 42. BD ( 1) C 19 - C 24 110.0 270.0 108.7 270.0 1.4 71.3 90.0 1.3 43. BD ( 1) C 20 - C 21 71.9 90.0 73.6 90.0 1.6 109.1 270.0 1.0 44. BD ( 2) C 20 - C 21 71.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 47. BD ( 1) C 24 - C 25 49.0 270.0 -- -- -- 129.3 90.0 1.8 49. BD ( 2) C 24 - O 29 169.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 76. LP ( 1) O 11 -- -- 10.5 270.0 -- -- -- -- 77. LP ( 2) O 11 -- -- 90.0 0.0 -- -- -- -- 78. LP ( 1) O 15 -- -- 10.5 90.0 -- -- -- -- 79. LP ( 2) O 15 -- -- 90.0 0.0 -- -- -- -- 80. LP ( 1) O 29 -- -- 166.0 270.0 -- -- -- -- 81. LP ( 2) O 29 -- -- 102.4 90.0 -- -- -- -- 82. LP ( 1) O 40 -- -- 166.0 90.0 -- -- -- -- 83. LP ( 2) O 40 -- -- 102.4 270.0 -- -- -- -- 694. BD*( 2) C 2 - O 40 169.2 90.0 90.0 0.0 90.0 90.0 0.0 90.0 697. BD*( 2) C 3 - C 8 131.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 699. BD*( 2) C 4 - C 5 71.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 704. BD*( 2) C 6 - C 7 167.8 90.0 90.0 0.0 90.0 90.0 0.0 90.0 721. BD*( 2) C 16 - C 17 167.8 270.0 90.0 0.0 90.0 90.0 0.0 90.0 726. BD*( 2) C 18 - C 19 48.8 270.0 90.0 0.0 90.0 90.0 0.0 90.0 731. BD*( 2) C 20 - C 21 71.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 736. BD*( 2) C 24 - O 29 169.2 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /129. RY*( 2) C 3 1.73 1.89 0.051 1. BD ( 1) C 1 - C 2 /651. RY*( 1) O 40 1.01 1.53 0.035 1. BD ( 1) C 1 - C 2 /683. RY*( 1) H 43 1.02 1.39 0.034 1. BD ( 1) C 1 - C 2 /684. RY*( 2) H 43 6.07 1.88 0.096 1. BD ( 1) C 1 - C 2 /685. RY*( 3) H 43 6.59 1.24 0.081 1. BD ( 1) C 1 - C 2 /686. RY*( 4) H 43 5.56 2.53 0.106 1. BD ( 1) C 1 - C 2 /687. RY*( 5) H 43 6.94 3.31 0.136 1. BD ( 1) C 1 - C 2 /690. BD*( 1) C 1 - H 42 0.63 1.02 0.023 1. BD ( 1) C 1 - C 2 /691. BD*( 1) C 1 - H 43 0.79 1.01 0.025 1. BD ( 1) C 1 - C 2 /693. BD*( 1) C 2 - O 40 0.62 1.25 0.025 1. BD ( 1) C 1 - C 2 /696. BD*( 1) C 3 - C 8 2.41 1.19 0.048 1. BD ( 1) C 1 - C 2 /726. BD*( 2) C 18 - C 19 0.72 0.69 0.022 1. BD ( 1) C 1 - C 2 /731. BD*( 2) C 20 - C 21 0.85 0.71 0.024 1. BD ( 1) C 1 - C 2 /736. BD*( 2) C 24 - O 29 0.62 0.68 0.019 1. BD ( 1) C 1 - C 2 /737. BD*( 1) C 25 - H 26 7.96 1.93 0.111 1. BD ( 1) C 1 - C 2 /738. BD*( 1) C 25 - H 27 1.83 1.96 0.053 1. BD ( 1) C 1 - C 2 /739. BD*( 1) C 25 - H 28 8.10 1.88 0.110 2. BD ( 1) C 1 - H 41 /684. RY*( 2) H 43 4.04 1.75 0.075 2. BD ( 1) C 1 - H 41 /685. RY*( 3) H 43 9.37 1.11 0.091 2. BD ( 1) C 1 - H 41 /686. RY*( 4) H 43 5.72 2.40 0.105 2. BD ( 1) C 1 - H 41 /687. RY*( 5) H 43 5.07 3.18 0.114 2. BD ( 1) C 1 - H 41 /691. BD*( 1) C 1 - H 43 0.64 0.88 0.021 2. BD ( 1) C 1 - H 41 /692. BD*( 1) C 2 - C 3 3.82 0.95 0.054 2. BD ( 1) C 1 - H 41 /693. BD*( 1) C 2 - O 40 0.61 1.12 0.023 2. BD ( 1) C 1 - H 41 /725. BD*( 1) C 18 - C 19 1.82 1.24 0.042 2. BD ( 1) C 1 - H 41 /727. BD*( 1) C 18 - H 30 0.94 1.00 0.027 2. BD ( 1) C 1 - H 41 /731. BD*( 2) C 20 - C 21 0.99 0.58 0.023 2. BD ( 1) C 1 - H 41 /736. BD*( 2) C 24 - O 29 0.59 0.55 0.017 2. BD ( 1) C 1 - H 41 /737. BD*( 1) C 25 - H 26 5.93 1.80 0.092 2. BD ( 1) C 1 - H 41 /738. BD*( 1) C 25 - H 27 3.16 1.83 0.068 2. BD ( 1) C 1 - H 41 /739. BD*( 1) C 25 - H 28 5.72 1.75 0.089 3. BD ( 1) C 1 - H 42 /693. BD*( 1) C 2 - O 40 1.85 1.13 0.041 3. BD ( 1) C 1 - H 42 /694. BD*( 2) C 2 - O 40 4.90 0.53 0.047 3. BD ( 1) C 1 - H 42 /737. BD*( 1) C 25 - H 26 0.83 1.80 0.035 3. BD ( 1) C 1 - H 42 /739. BD*( 1) C 25 - H 28 0.83 1.75 0.034 4. BD ( 1) C 1 - H 43 / 96. RY*( 13) C 1 0.85 3.67 0.050 4. BD ( 1) C 1 - H 43 /679. RY*( 2) H 42 0.62 2.54 0.036 4. BD ( 1) C 1 - H 43 /683. RY*( 1) H 43 1.54 1.25 0.039 4. BD ( 1) C 1 - H 43 /684. RY*( 2) H 43 6.10 1.74 0.093 4. BD ( 1) C 1 - H 43 /686. RY*( 4) H 43 9.67 2.39 0.137 4. BD ( 1) C 1 - H 43 /687. RY*( 5) H 43 10.99 3.18 0.168 4. BD ( 1) C 1 - H 43 /693. BD*( 1) C 2 - O 40 2.07 1.12 0.043 4. BD ( 1) C 1 - H 43 /694. BD*( 2) C 2 - O 40 4.46 0.52 0.044 4. BD ( 1) C 1 - H 43 /725. BD*( 1) C 18 - C 19 0.72 1.23 0.027 4. BD ( 1) C 1 - H 43 /726. BD*( 2) C 18 - C 19 1.33 0.56 0.027 4. BD ( 1) C 1 - H 43 /727. BD*( 1) C 18 - H 30 0.99 1.00 0.028 4. BD ( 1) C 1 - H 43 /731. BD*( 2) C 20 - C 21 2.28 0.57 0.035 4. BD ( 1) C 1 - H 43 /736. BD*( 2) C 24 - O 29 1.54 0.55 0.027 4. BD ( 1) C 1 - H 43 /737. BD*( 1) C 25 - H 26 15.94 1.79 0.152 4. BD ( 1) C 1 - H 43 /739. BD*( 1) C 25 - H 28 15.88 1.74 0.149 5. BD ( 1) C 2 - C 3 / 84. RY*( 1) C 1 1.04 1.51 0.035 5. BD ( 1) C 2 - C 3 /150. RY*( 1) C 4 1.09 1.98 0.042 5. BD ( 1) C 2 - C 3 /238. RY*( 1) C 8 1.38 1.89 0.046 5. BD ( 1) C 2 - C 3 /651. RY*( 1) O 40 1.35 1.55 0.041 5. BD ( 1) C 2 - C 3 /689. BD*( 1) C 1 - H 41 0.73 1.06 0.025 5. BD ( 1) C 2 - C 3 /693. BD*( 1) C 2 - O 40 0.82 1.27 0.029 5. BD ( 1) C 2 - C 3 /695. BD*( 1) C 3 - C 4 2.31 1.21 0.047 5. BD ( 1) C 2 - C 3 /696. BD*( 1) C 3 - C 8 2.22 1.21 0.046 5. BD ( 1) C 2 - C 3 /698. BD*( 1) C 4 - C 5 2.08 1.23 0.045 5. BD ( 1) C 2 - C 3 /706. BD*( 1) C 7 - C 8 2.43 1.23 0.049 6. BD ( 1) C 2 - O 40 /106. RY*( 1) C 2 1.68 2.08 0.053 6. BD ( 1) C 2 - O 40 /129. RY*( 2) C 3 1.17 2.32 0.047 6. BD ( 1) C 2 - O 40 /688. BD*( 1) C 1 - C 2 0.74 1.45 0.030 6. BD ( 1) C 2 - O 40 /692. BD*( 1) C 2 - C 3 1.17 1.51 0.038 6. BD ( 1) C 2 - O 40 /695. BD*( 1) C 3 - C 4 1.39 1.63 0.043 7. BD ( 2) C 2 - O 40 /690. BD*( 1) C 1 - H 42 1.62 0.76 0.031 7. BD ( 2) C 2 - O 40 /691. BD*( 1) C 1 - H 43 1.52 0.75 0.030 7. BD ( 2) C 2 - O 40 /697. BD*( 2) C 3 - C 8 3.63 0.40 0.037 8. BD ( 1) C 3 - C 4 /106. RY*( 1) C 2 0.50 1.71 0.026 8. BD ( 1) C 3 - C 4 /172. RY*( 1) C 5 1.03 2.02 0.041 8. BD ( 1) C 3 - C 4 /173. RY*( 2) C 5 2.27 1.84 0.058 8. BD ( 1) C 3 - C 4 /238. RY*( 1) C 8 1.25 1.93 0.044 8. BD ( 1) C 3 - C 4 /687. RY*( 5) H 43 0.79 3.37 0.046 8. BD ( 1) C 3 - C 4 /692. BD*( 1) C 2 - C 3 1.72 1.14 0.040 8. BD ( 1) C 3 - C 4 /693. BD*( 1) C 2 - O 40 1.57 1.31 0.041 8. BD ( 1) C 3 - C 4 /696. BD*( 1) C 3 - C 8 3.92 1.25 0.062 8. BD ( 1) C 3 - C 4 /698. BD*( 1) C 4 - C 5 3.08 1.27 0.056 8. BD ( 1) C 3 - C 4 /700. BD*( 1) C 4 - H 39 1.06 1.12 0.031 8. BD ( 1) C 3 - C 4 /702. BD*( 1) C 5 - H 38 2.48 1.12 0.047 8. BD ( 1) C 3 - C 4 /708. BD*( 1) C 8 - H 9 2.40 1.14 0.047 8. BD ( 1) C 3 - C 4 /737. BD*( 1) C 25 - H 26 3.21 1.98 0.072 8. BD ( 1) C 3 - C 4 /739. BD*( 1) C 25 - H 28 3.18 1.93 0.070 9. BD ( 1) C 3 - C 8 / 85. RY*( 2) C 1 0.75 1.54 0.031 9. BD ( 1) C 3 - C 8 / 88. RY*( 5) C 1 1.27 2.19 0.047 9. BD ( 1) C 3 - C 8 / 89. RY*( 6) C 1 0.73 1.77 0.032 9. BD ( 1) C 3 - C 8 / 92. RY*( 9) C 1 0.72 1.66 0.031 9. BD ( 1) C 3 - C 8 / 95. RY*( 12) C 1 0.87 2.88 0.045 9. BD ( 1) C 3 - C 8 / 96. RY*( 13) C 1 2.71 3.83 0.092 9. BD ( 1) C 3 - C 8 / 99. RY*( 16) C 1 0.52 3.70 0.039 9. BD ( 1) C 3 - C 8 /100. RY*( 17) C 1 1.89 1.44 0.047 9. BD ( 1) C 3 - C 8 /106. RY*( 1) C 2 1.60 1.67 0.046 9. BD ( 1) C 3 - C 8 /150. RY*( 1) C 4 0.67 1.98 0.033 9. BD ( 1) C 3 - C 8 /151. RY*( 2) C 4 0.58 2.15 0.032 9. BD ( 1) C 3 - C 8 /216. RY*( 1) C 7 1.67 1.91 0.051 9. BD ( 1) C 3 - C 8 /218. RY*( 3) C 7 1.13 2.21 0.045 9. BD ( 1) C 3 - C 8 /676. RY*( 4) H 41 0.55 2.92 0.036 9. BD ( 1) C 3 - C 8 /683. RY*( 1) H 43 0.83 1.41 0.031 9. BD ( 1) C 3 - C 8 /686. RY*( 4) H 43 2.87 2.55 0.077 9. BD ( 1) C 3 - C 8 /687. RY*( 5) H 43 5.90 3.33 0.126 9. BD ( 1) C 3 - C 8 /688. BD*( 1) C 1 - C 2 2.08 1.04 0.042 9. BD ( 1) C 3 - C 8 /692. BD*( 1) C 2 - C 3 2.01 1.10 0.042 9. BD ( 1) C 3 - C 8 /695. BD*( 1) C 3 - C 4 3.93 1.22 0.062 9. BD ( 1) C 3 - C 8 /700. BD*( 1) C 4 - H 39 2.67 1.09 0.048 9. BD ( 1) C 3 - C 8 /706. BD*( 1) C 7 - C 8 2.25 1.23 0.047 9. BD ( 1) C 3 - C 8 /707. BD*( 1) C 7 - H 10 1.68 1.08 0.038 9. BD ( 1) C 3 - C 8 /708. BD*( 1) C 8 - H 9 1.20 1.10 0.033 9. BD ( 1) C 3 - C 8 /725. BD*( 1) C 18 - C 19 1.26 1.39 0.037 9. BD ( 1) C 3 - C 8 /726. BD*( 2) C 18 - C 19 1.38 0.71 0.031 9. BD ( 1) C 3 - C 8 /727. BD*( 1) C 18 - H 30 1.36 1.15 0.036 9. BD ( 1) C 3 - C 8 /731. BD*( 2) C 20 - C 21 2.54 0.73 0.041 9. BD ( 1) C 3 - C 8 /735. BD*( 1) C 24 - O 29 0.61 1.29 0.025 9. BD ( 1) C 3 - C 8 /736. BD*( 2) C 24 - O 29 1.67 0.70 0.032 9. BD ( 1) C 3 - C 8 /737. BD*( 1) C 25 - H 26 20.30 1.95 0.179 9. BD ( 1) C 3 - C 8 /739. BD*( 1) C 25 - H 28 20.10 1.90 0.175 10. BD ( 2) C 3 - C 8 /152. RY*( 3) C 4 1.64 0.81 0.036 10. BD ( 2) C 3 - C 8 /217. RY*( 2) C 7 0.79 0.63 0.022 10. BD ( 2) C 3 - C 8 /694. BD*( 2) C 2 - O 40 19.73 0.27 0.069 10. BD ( 2) C 3 - C 8 /697. BD*( 2) C 3 - C 8 1.00 0.28 0.015 10. BD ( 2) C 3 - C 8 /699. BD*( 2) C 4 - C 5 23.30 0.27 0.073 10. BD ( 2) C 3 - C 8 /704. BD*( 2) C 6 - C 7 17.28 0.26 0.061 11. BD ( 1) C 4 - C 5 /128. RY*( 1) C 3 1.21 2.10 0.045 11. BD ( 1) C 4 - C 5 /129. RY*( 2) C 3 1.09 1.97 0.042 11. BD ( 1) C 4 - C 5 /194. RY*( 1) C 6 1.75 2.03 0.053 11. BD ( 1) C 4 - C 5 /195. RY*( 2) C 6 0.59 2.36 0.033 11. BD ( 1) C 4 - C 5 /692. BD*( 1) C 2 - C 3 3.25 1.16 0.055 11. BD ( 1) C 4 - C 5 /695. BD*( 1) C 3 - C 4 3.32 1.27 0.058 11. BD ( 1) C 4 - C 5 /700. BD*( 1) C 4 - H 39 0.99 1.14 0.030 11. BD ( 1) C 4 - C 5 /701. BD*( 1) C 5 - C 6 2.77 1.26 0.053 11. BD ( 1) C 4 - C 5 /702. BD*( 1) C 5 - H 38 1.38 1.14 0.036 11. BD ( 1) C 4 - C 5 /705. BD*( 1) C 6 - O 11 3.49 1.07 0.055 12. BD ( 2) C 4 - C 5 /131. RY*( 4) C 3 0.72 0.94 0.025 12. BD ( 2) C 4 - C 5 /202. RY*( 9) C 6 0.52 1.06 0.023 12. BD ( 2) C 4 - C 5 /697. BD*( 2) C 3 - C 8 15.80 0.29 0.062 12. BD ( 2) C 4 - C 5 /704. BD*( 2) C 6 - C 7 22.76 0.28 0.072 13. BD ( 1) C 4 - H 39 /128. RY*( 1) C 3 1.75 1.91 0.052 13. BD ( 1) C 4 - H 39 /172. RY*( 1) C 5 1.54 1.85 0.048 13. BD ( 1) C 4 - H 39 /177. RY*( 6) C 5 0.53 2.86 0.035 13. BD ( 1) C 4 - H 39 /685. RY*( 3) H 43 0.61 1.13 0.024 13. BD ( 1) C 4 - H 39 /695. BD*( 1) C 3 - C 4 0.63 1.09 0.023 13. BD ( 1) C 4 - H 39 /696. BD*( 1) C 3 - C 8 4.03 1.08 0.059 13. BD ( 1) C 4 - H 39 /698. BD*( 1) C 4 - C 5 0.78 1.11 0.026 13. BD ( 1) C 4 - H 39 /701. BD*( 1) C 5 - C 6 3.91 1.07 0.058 13. BD ( 1) C 4 - H 39 /702. BD*( 1) C 5 - H 38 0.62 0.96 0.022 14. BD ( 1) C 5 - C 6 /150. RY*( 1) C 4 1.44 2.04 0.049 14. BD ( 1) C 5 - C 6 /151. RY*( 2) C 4 1.21 2.20 0.046 14. BD ( 1) C 5 - C 6 /216. RY*( 1) C 7 0.87 1.96 0.037 14. BD ( 1) C 5 - C 6 /218. RY*( 3) C 7 0.60 2.27 0.033 14. BD ( 1) C 5 - C 6 /269. RY*( 1) O 11 0.73 1.42 0.029 14. BD ( 1) C 5 - C 6 /271. RY*( 3) O 11 0.56 1.79 0.028 14. BD ( 1) C 5 - C 6 /698. BD*( 1) C 4 - C 5 2.82 1.29 0.054 14. BD ( 1) C 5 - C 6 /700. BD*( 1) C 4 - H 39 2.36 1.14 0.046 14. BD ( 1) C 5 - C 6 /702. BD*( 1) C 5 - H 38 0.95 1.14 0.030 14. BD ( 1) C 5 - C 6 /703. BD*( 1) C 6 - C 7 3.82 1.25 0.062 14. BD ( 1) C 5 - C 6 /705. BD*( 1) C 6 - O 11 0.57 1.06 0.022 14. BD ( 1) C 5 - C 6 /707. BD*( 1) C 7 - H 10 2.43 1.14 0.047 14. BD ( 1) C 5 - C 6 /709. BD*( 1) O 11 - C 12 3.16 0.97 0.050 15. BD ( 1) C 5 - H 38 /150. RY*( 1) C 4 1.19 1.85 0.042 15. BD ( 1) C 5 - H 38 /155. RY*( 6) C 4 0.51 2.77 0.034 15. BD ( 1) C 5 - H 38 /194. RY*( 1) C 6 0.65 1.84 0.031 15. BD ( 1) C 5 - H 38 /195. RY*( 2) C 6 0.92 2.17 0.040 15. BD ( 1) C 5 - H 38 /695. BD*( 1) C 3 - C 4 3.88 1.08 0.058 15. BD ( 1) C 5 - H 38 /698. BD*( 1) C 4 - C 5 0.94 1.10 0.029 15. BD ( 1) C 5 - H 38 /700. BD*( 1) C 4 - H 39 0.52 0.95 0.020 15. BD ( 1) C 5 - H 38 /701. BD*( 1) C 5 - C 6 0.51 1.07 0.021 15. BD ( 1) C 5 - H 38 /703. BD*( 1) C 6 - C 7 4.34 1.07 0.061 15. BD ( 1) C 5 - H 38 /705. BD*( 1) C 6 - O 11 1.31 0.88 0.030 16. BD ( 1) C 6 - C 7 /172. RY*( 1) C 5 1.39 2.04 0.048 16. BD ( 1) C 6 - C 7 /173. RY*( 2) C 5 0.60 1.87 0.030 16. BD ( 1) C 6 - C 7 /238. RY*( 1) C 8 1.12 1.96 0.042 16. BD ( 1) C 6 - C 7 /239. RY*( 2) C 8 2.05 1.78 0.054 16. BD ( 1) C 6 - C 7 /269. RY*( 1) O 11 0.65 1.43 0.027 16. BD ( 1) C 6 - C 7 /701. BD*( 1) C 5 - C 6 3.93 1.27 0.063 16. BD ( 1) C 6 - C 7 /702. BD*( 1) C 5 - H 38 1.87 1.15 0.041 16. BD ( 1) C 6 - C 7 /706. BD*( 1) C 7 - C 8 3.14 1.29 0.057 16. BD ( 1) C 6 - C 7 /707. BD*( 1) C 7 - H 10 1.03 1.14 0.031 16. BD ( 1) C 6 - C 7 /708. BD*( 1) C 8 - H 9 2.23 1.16 0.046 17. BD ( 2) C 6 - C 7 / 96. RY*( 13) C 1 0.90 3.43 0.055 17. BD ( 2) C 6 - C 7 /100. RY*( 17) C 1 0.69 1.04 0.027 17. BD ( 2) C 6 - C 7 /175. RY*( 4) C 5 1.53 0.73 0.033 17. BD ( 2) C 6 - C 7 /243. RY*( 6) C 8 0.56 2.74 0.039 17. BD ( 2) C 6 - C 7 /247. RY*( 10) C 8 0.53 1.17 0.025 17. BD ( 2) C 6 - C 7 /270. RY*( 2) O 11 0.86 1.07 0.030 17. BD ( 2) C 6 - C 7 /686. RY*( 4) H 43 0.83 2.15 0.042 17. BD ( 2) C 6 - C 7 /687. RY*( 5) H 43 1.76 2.94 0.071 17. BD ( 2) C 6 - C 7 /697. BD*( 2) C 3 - C 8 25.09 0.29 0.076 17. BD ( 2) C 6 - C 7 /699. BD*( 2) C 4 - C 5 15.94 0.28 0.061 17. BD ( 2) C 6 - C 7 /704. BD*( 2) C 6 - C 7 1.05 0.27 0.015 17. BD ( 2) C 6 - C 7 /725. BD*( 1) C 18 - C 19 0.56 0.99 0.023 17. BD ( 2) C 6 - C 7 /726. BD*( 2) C 18 - C 19 1.25 0.32 0.018 17. BD ( 2) C 6 - C 7 /727. BD*( 1) C 18 - H 30 0.62 0.75 0.021 17. BD ( 2) C 6 - C 7 /731. BD*( 2) C 20 - C 21 2.16 0.33 0.024 17. BD ( 2) C 6 - C 7 /736. BD*( 2) C 24 - O 29 1.24 0.30 0.018 17. BD ( 2) C 6 - C 7 /737. BD*( 1) C 25 - H 26 7.17 1.55 0.104 17. BD ( 2) C 6 - C 7 /739. BD*( 1) C 25 - H 28 7.14 1.50 0.102 18. BD ( 1) C 6 - O 11 /172. RY*( 1) C 5 0.83 2.24 0.039 18. BD ( 1) C 6 - O 11 /292. RY*( 2) C 12 0.80 1.99 0.036 18. BD ( 1) C 6 - O 11 /698. BD*( 1) C 4 - C 5 1.28 1.50 0.039 18. BD ( 1) C 6 - O 11 /701. BD*( 1) C 5 - C 6 0.59 1.47 0.026 18. BD ( 1) C 6 - O 11 /703. BD*( 1) C 6 - C 7 0.72 1.46 0.029 18. BD ( 1) C 6 - O 11 /706. BD*( 1) C 7 - C 8 0.92 1.49 0.033 18. BD ( 1) C 6 - O 11 /710. BD*( 1) C 12 - C 13 0.67 1.29 0.026 19. BD ( 1) C 7 - C 8 /128. RY*( 1) C 3 1.74 2.09 0.054 19. BD ( 1) C 7 - C 8 /195. RY*( 2) C 6 1.89 2.36 0.060 19. BD ( 1) C 7 - C 8 /692. BD*( 1) C 2 - C 3 2.84 1.15 0.052 19. BD ( 1) C 7 - C 8 /696. BD*( 1) C 3 - C 8 3.64 1.26 0.061 19. BD ( 1) C 7 - C 8 /703. BD*( 1) C 6 - C 7 3.14 1.25 0.056 19. BD ( 1) C 7 - C 8 /705. BD*( 1) C 6 - O 11 4.82 1.06 0.064 19. BD ( 1) C 7 - C 8 /707. BD*( 1) C 7 - H 10 1.48 1.13 0.037 19. BD ( 1) C 7 - C 8 /708. BD*( 1) C 8 - H 9 1.10 1.15 0.032 20. BD ( 1) C 7 - H 10 /194. RY*( 1) C 6 1.70 1.84 0.050 20. BD ( 1) C 7 - H 10 /199. RY*( 6) C 6 0.75 3.75 0.048 20. BD ( 1) C 7 - H 10 /238. RY*( 1) C 8 1.17 1.77 0.041 20. BD ( 1) C 7 - H 10 /687. RY*( 5) H 43 0.85 3.21 0.047 20. BD ( 1) C 7 - H 10 /696. BD*( 1) C 3 - C 8 3.55 1.08 0.055 20. BD ( 1) C 7 - H 10 /701. BD*( 1) C 5 - C 6 3.83 1.07 0.057 20. BD ( 1) C 7 - H 10 /705. BD*( 1) C 6 - O 11 0.74 0.88 0.023 20. BD ( 1) C 7 - H 10 /706. BD*( 1) C 7 - C 8 1.41 1.10 0.035 20. BD ( 1) C 7 - H 10 /737. BD*( 1) C 25 - H 26 3.17 1.82 0.068 20. BD ( 1) C 7 - H 10 /739. BD*( 1) C 25 - H 28 3.16 1.77 0.067 21. BD ( 1) C 8 - H 9 / 88. RY*( 5) C 1 0.64 2.03 0.032 21. BD ( 1) C 8 - H 9 / 96. RY*( 13) C 1 1.12 3.67 0.058 21. BD ( 1) C 8 - H 9 /100. RY*( 17) C 1 0.83 1.28 0.029 21. BD ( 1) C 8 - H 9 /128. RY*( 1) C 3 1.47 1.88 0.047 21. BD ( 1) C 8 - H 9 /216. RY*( 1) C 7 1.19 1.75 0.041 21. BD ( 1) C 8 - H 9 /686. RY*( 4) H 43 1.09 2.39 0.046 21. BD ( 1) C 8 - H 9 /687. RY*( 5) H 43 2.38 3.18 0.078 21. BD ( 1) C 8 - H 9 /695. BD*( 1) C 3 - C 4 4.81 1.06 0.064 21. BD ( 1) C 8 - H 9 /696. BD*( 1) C 3 - C 8 1.00 1.05 0.029 21. BD ( 1) C 8 - H 9 /703. BD*( 1) C 6 - C 7 3.68 1.04 0.055 21. BD ( 1) C 8 - H 9 /707. BD*( 1) C 7 - H 10 0.92 0.92 0.026 21. BD ( 1) C 8 - H 9 /726. BD*( 2) C 18 - C 19 0.76 0.56 0.020 21. BD ( 1) C 8 - H 9 /727. BD*( 1) C 18 - H 30 0.53 1.00 0.021 21. BD ( 1) C 8 - H 9 /731. BD*( 2) C 20 - C 21 1.28 0.57 0.026 21. BD ( 1) C 8 - H 9 /736. BD*( 2) C 24 - O 29 0.86 0.54 0.020 21. BD ( 1) C 8 - H 9 /737. BD*( 1) C 25 - H 26 9.00 1.79 0.114 21. BD ( 1) C 8 - H 9 /739. BD*( 1) C 25 - H 28 8.97 1.74 0.112 22. BD ( 1) O 11 - C 12 /194. RY*( 1) C 6 0.83 2.15 0.038 22. BD ( 1) O 11 - C 12 /195. RY*( 2) C 6 1.50 2.48 0.054 22. BD ( 1) O 11 - C 12 /314. RY*( 2) C 13 0.90 1.81 0.036 22. BD ( 1) O 11 - C 12 /701. BD*( 1) C 5 - C 6 2.42 1.38 0.052 22. BD ( 1) O 11 - C 12 /713. BD*( 1) C 13 - C 14 1.31 1.20 0.035 23. BD ( 1) C 12 - C 13 /269. RY*( 1) O 11 1.15 1.36 0.035 23. BD ( 1) C 12 - C 13 /271. RY*( 3) O 11 0.52 1.72 0.027 23. BD ( 1) C 12 - C 13 /336. RY*( 2) C 14 1.15 1.72 0.040 23. BD ( 1) C 12 - C 13 /705. BD*( 1) C 6 - O 11 2.63 1.00 0.046 23. BD ( 1) C 12 - C 13 /716. BD*( 1) C 14 - O 15 2.24 0.90 0.040 24. BD ( 1) C 12 - H 36 /270. RY*( 2) O 11 0.69 1.35 0.027 24. BD ( 1) C 12 - H 36 /714. BD*( 1) C 13 - H 34 2.43 0.92 0.042 24. BD ( 1) C 12 - H 36 /737. BD*( 1) C 25 - H 26 1.06 1.83 0.039 24. BD ( 1) C 12 - H 36 /739. BD*( 1) C 25 - H 28 1.06 1.78 0.039 25. BD ( 1) C 12 - H 37 /270. RY*( 2) O 11 0.67 1.35 0.027 25. BD ( 1) C 12 - H 37 /687. RY*( 5) H 43 0.82 3.21 0.046 25. BD ( 1) C 12 - H 37 /715. BD*( 1) C 13 - H 35 2.42 0.91 0.042 25. BD ( 1) C 12 - H 37 /737. BD*( 1) C 25 - H 26 3.07 1.82 0.067 25. BD ( 1) C 12 - H 37 /739. BD*( 1) C 25 - H 28 3.08 1.77 0.066 26. BD ( 1) C 13 - C 14 /292. RY*( 2) C 12 1.15 1.72 0.040 26. BD ( 1) C 13 - C 14 /357. RY*( 1) O 15 1.15 1.36 0.035 26. BD ( 1) C 13 - C 14 /359. RY*( 3) O 15 0.53 1.72 0.027 26. BD ( 1) C 13 - C 14 /709. BD*( 1) O 11 - C 12 2.22 0.90 0.040 26. BD ( 1) C 13 - C 14 /719. BD*( 1) O 15 - C 16 2.63 1.00 0.046 27. BD ( 1) C 13 - H 34 /709. BD*( 1) O 11 - C 12 0.77 0.77 0.022 27. BD ( 1) C 13 - H 34 /711. BD*( 1) C 12 - H 36 2.53 0.87 0.042 27. BD ( 1) C 13 - H 34 /716. BD*( 1) C 14 - O 15 0.75 0.77 0.021 27. BD ( 1) C 13 - H 34 /717. BD*( 1) C 14 - H 32 2.68 0.87 0.043 28. BD ( 1) C 13 - H 35 /709. BD*( 1) O 11 - C 12 0.75 0.77 0.021 28. BD ( 1) C 13 - H 35 /712. BD*( 1) C 12 - H 37 2.65 0.87 0.043 28. BD ( 1) C 13 - H 35 /716. BD*( 1) C 14 - O 15 0.75 0.77 0.021 28. BD ( 1) C 13 - H 35 /718. BD*( 1) C 14 - H 33 2.65 0.87 0.043 29. BD ( 1) C 14 - O 15 /314. RY*( 2) C 13 0.90 1.81 0.036 29. BD ( 1) C 14 - O 15 /379. RY*( 1) C 16 0.83 2.15 0.038 29. BD ( 1) C 14 - O 15 /380. RY*( 2) C 16 1.49 2.48 0.054 29. BD ( 1) C 14 - O 15 /710. BD*( 1) C 12 - C 13 1.31 1.21 0.035 29. BD ( 1) C 14 - O 15 /722. BD*( 1) C 16 - C 21 2.43 1.38 0.052 30. BD ( 1) C 14 - H 32 /358. RY*( 2) O 15 0.68 1.35 0.027 30. BD ( 1) C 14 - H 32 /714. BD*( 1) C 13 - H 34 2.43 0.92 0.042 31. BD ( 1) C 14 - H 33 /358. RY*( 2) O 15 0.68 1.35 0.027 31. BD ( 1) C 14 - H 33 /715. BD*( 1) C 13 - H 35 2.43 0.92 0.042 32. BD ( 1) O 15 - C 16 /336. RY*( 2) C 14 0.80 2.00 0.036 32. BD ( 1) O 15 - C 16 /488. RY*( 1) C 21 0.83 2.24 0.039 32. BD ( 1) O 15 - C 16 /713. BD*( 1) C 13 - C 14 0.65 1.29 0.026 32. BD ( 1) O 15 - C 16 /720. BD*( 1) C 16 - C 17 0.74 1.46 0.029 32. BD ( 1) O 15 - C 16 /722. BD*( 1) C 16 - C 21 0.59 1.47 0.026 32. BD ( 1) O 15 - C 16 /723. BD*( 1) C 17 - C 18 0.94 1.49 0.034 32. BD ( 1) O 15 - C 16 /730. BD*( 1) C 20 - C 21 1.34 1.50 0.040 33. BD ( 1) C 16 - C 17 /357. RY*( 1) O 15 0.65 1.43 0.027 33. BD ( 1) C 16 - C 17 /423. RY*( 1) C 18 1.12 1.96 0.042 33. BD ( 1) C 16 - C 17 /424. RY*( 2) C 18 2.03 1.78 0.054 33. BD ( 1) C 16 - C 17 /488. RY*( 1) C 21 1.37 2.04 0.047 33. BD ( 1) C 16 - C 17 /489. RY*( 2) C 21 0.59 1.87 0.030 33. BD ( 1) C 16 - C 17 /722. BD*( 1) C 16 - C 21 3.95 1.27 0.063 33. BD ( 1) C 16 - C 17 /723. BD*( 1) C 17 - C 18 3.10 1.29 0.057 33. BD ( 1) C 16 - C 17 /724. BD*( 1) C 17 - H 31 1.03 1.16 0.031 33. BD ( 1) C 16 - C 17 /727. BD*( 1) C 18 - H 30 2.14 1.22 0.046 33. BD ( 1) C 16 - C 17 /733. BD*( 1) C 21 - H 22 2.01 1.15 0.043 34. BD ( 2) C 16 - C 17 /358. RY*( 2) O 15 0.85 1.09 0.030 34. BD ( 2) C 16 - C 17 /428. RY*( 6) C 18 0.56 2.75 0.039 34. BD ( 2) C 16 - C 17 /432. RY*( 10) C 18 0.55 1.19 0.025 34. BD ( 2) C 16 - C 17 /491. RY*( 4) C 21 1.47 0.74 0.033 34. BD ( 2) C 16 - C 17 /721. BD*( 2) C 16 - C 17 0.98 0.28 0.015 34. BD ( 2) C 16 - C 17 /726. BD*( 2) C 18 - C 19 22.13 0.33 0.076 34. BD ( 2) C 16 - C 17 /731. BD*( 2) C 20 - C 21 12.90 0.34 0.060 35. BD ( 1) C 16 - C 21 /357. RY*( 1) O 15 0.73 1.42 0.029 35. BD ( 1) C 16 - C 21 /359. RY*( 3) O 15 0.56 1.79 0.028 35. BD ( 1) C 16 - C 21 /401. RY*( 1) C 17 0.87 1.96 0.037 35. BD ( 1) C 16 - C 21 /403. RY*( 3) C 17 0.60 2.26 0.033 35. BD ( 1) C 16 - C 21 /466. RY*( 1) C 20 1.45 2.04 0.049 35. BD ( 1) C 16 - C 21 /467. RY*( 2) C 20 1.21 2.20 0.046 35. BD ( 1) C 16 - C 21 /716. BD*( 1) C 14 - O 15 3.17 0.97 0.050 35. BD ( 1) C 16 - C 21 /719. BD*( 1) O 15 - C 16 0.57 1.06 0.022 35. BD ( 1) C 16 - C 21 /720. BD*( 1) C 16 - C 17 3.81 1.25 0.062 35. BD ( 1) C 16 - C 21 /724. BD*( 1) C 17 - H 31 2.46 1.15 0.048 35. BD ( 1) C 16 - C 21 /730. BD*( 1) C 20 - C 21 2.78 1.29 0.054 35. BD ( 1) C 16 - C 21 /732. BD*( 1) C 20 - H 23 2.49 1.15 0.048 35. BD ( 1) C 16 - C 21 /733. BD*( 1) C 21 - H 22 1.01 1.14 0.030 36. BD ( 1) C 17 - C 18 /380. RY*( 2) C 16 1.89 2.36 0.060 36. BD ( 1) C 17 - C 18 /444. RY*( 1) C 19 1.76 2.09 0.054 36. BD ( 1) C 17 - C 18 /719. BD*( 1) O 15 - C 16 4.82 1.06 0.064 36. BD ( 1) C 17 - C 18 /720. BD*( 1) C 16 - C 17 3.08 1.25 0.055 36. BD ( 1) C 17 - C 18 /724. BD*( 1) C 17 - H 31 1.22 1.15 0.034 36. BD ( 1) C 17 - C 18 /725. BD*( 1) C 18 - C 19 4.12 1.44 0.069 36. BD ( 1) C 17 - C 18 /727. BD*( 1) C 18 - H 30 1.25 1.21 0.035 36. BD ( 1) C 17 - C 18 /729. BD*( 1) C 19 - C 24 2.80 1.15 0.051 37. BD ( 1) C 17 - H 31 /379. RY*( 1) C 16 1.69 1.85 0.050 37. BD ( 1) C 17 - H 31 /384. RY*( 6) C 16 0.75 3.76 0.048 37. BD ( 1) C 17 - H 31 /423. RY*( 1) C 18 1.20 1.77 0.041 37. BD ( 1) C 17 - H 31 /719. BD*( 1) O 15 - C 16 0.73 0.89 0.023 37. BD ( 1) C 17 - H 31 /720. BD*( 1) C 16 - C 17 0.56 1.08 0.022 37. BD ( 1) C 17 - H 31 /722. BD*( 1) C 16 - C 21 3.81 1.08 0.057 37. BD ( 1) C 17 - H 31 /723. BD*( 1) C 17 - C 18 1.11 1.11 0.031 37. BD ( 1) C 17 - H 31 /725. BD*( 1) C 18 - C 19 3.10 1.26 0.056 38. BD ( 1) C 18 - C 19 /401. RY*( 1) C 17 1.63 1.94 0.051 38. BD ( 1) C 18 - C 19 /403. RY*( 3) C 17 0.97 2.25 0.042 38. BD ( 1) C 18 - C 19 /466. RY*( 1) C 20 0.67 2.02 0.033 38. BD ( 1) C 18 - C 19 /467. RY*( 2) C 20 0.55 2.18 0.031 38. BD ( 1) C 18 - C 19 /520. RY*( 1) C 24 1.69 1.71 0.048 38. BD ( 1) C 18 - C 19 /723. BD*( 1) C 17 - C 18 3.26 1.27 0.058 38. BD ( 1) C 18 - C 19 /724. BD*( 1) C 17 - H 31 2.51 1.13 0.048 38. BD ( 1) C 18 - C 19 /727. BD*( 1) C 18 - H 30 1.03 1.19 0.031 38. BD ( 1) C 18 - C 19 /728. BD*( 1) C 19 - C 20 3.77 1.25 0.061 38. BD ( 1) C 18 - C 19 /729. BD*( 1) C 19 - C 24 2.07 1.14 0.044 38. BD ( 1) C 18 - C 19 /732. BD*( 1) C 20 - H 23 2.77 1.13 0.050 38. BD ( 1) C 18 - C 19 /734. BD*( 1) C 24 - C 25 1.96 1.08 0.041 39. BD ( 2) C 18 - C 19 /402. RY*( 2) C 17 0.79 0.63 0.022 39. BD ( 2) C 18 - C 19 /468. RY*( 3) C 20 1.65 0.80 0.036 39. BD ( 2) C 18 - C 19 /721. BD*( 2) C 16 - C 17 17.51 0.26 0.061 39. BD ( 2) C 18 - C 19 /731. BD*( 2) C 20 - C 21 22.55 0.32 0.077 39. BD ( 2) C 18 - C 19 /736. BD*( 2) C 24 - O 29 20.27 0.30 0.073 39. BD ( 2) C 18 - C 19 /738. BD*( 1) C 25 - H 27 0.78 1.57 0.035 39. BD ( 2) C 18 - C 19 /739. BD*( 1) C 25 - H 28 0.54 1.49 0.028 40. BD ( 1) C 18 - H 30 /401. RY*( 1) C 17 1.18 1.76 0.041 40. BD ( 1) C 18 - H 30 /444. RY*( 1) C 19 1.43 1.90 0.047 40. BD ( 1) C 18 - H 30 /720. BD*( 1) C 16 - C 17 3.99 1.05 0.058 40. BD ( 1) C 18 - H 30 /723. BD*( 1) C 17 - C 18 0.91 1.08 0.028 40. BD ( 1) C 18 - H 30 /728. BD*( 1) C 19 - C 20 4.74 1.07 0.064 40. BD ( 1) C 18 - H 30 /737. BD*( 1) C 25 - H 26 1.47 1.80 0.046 40. BD ( 1) C 18 - H 30 /739. BD*( 1) C 25 - H 28 1.31 1.75 0.043 41. BD ( 1) C 19 - C 20 /423. RY*( 1) C 18 1.21 1.94 0.043 41. BD ( 1) C 19 - C 20 /488. RY*( 1) C 21 1.00 2.02 0.040 41. BD ( 1) C 19 - C 20 /489. RY*( 2) C 21 2.28 1.85 0.058 41. BD ( 1) C 19 - C 20 /522. RY*( 3) C 24 0.52 2.84 0.035 41. BD ( 1) C 19 - C 20 /725. BD*( 1) C 18 - C 19 3.37 1.43 0.062 41. BD ( 1) C 19 - C 20 /727. BD*( 1) C 18 - H 30 2.29 1.20 0.047 41. BD ( 1) C 19 - C 20 /729. BD*( 1) C 19 - C 24 1.75 1.14 0.040 41. BD ( 1) C 19 - C 20 /730. BD*( 1) C 20 - C 21 2.92 1.28 0.055 41. BD ( 1) C 19 - C 20 /732. BD*( 1) C 20 - H 23 1.07 1.14 0.031 41. BD ( 1) C 19 - C 20 /733. BD*( 1) C 21 - H 22 2.47 1.13 0.047 41. BD ( 1) C 19 - C 20 /735. BD*( 1) C 24 - O 29 1.60 1.33 0.041 42. BD ( 1) C 19 - C 24 /423. RY*( 1) C 18 1.38 1.89 0.046 42. BD ( 1) C 19 - C 24 /466. RY*( 1) C 20 1.08 1.98 0.042 42. BD ( 1) C 19 - C 24 /542. RY*( 1) C 25 1.04 1.50 0.036 42. BD ( 1) C 19 - C 24 /579. RY*( 1) O 29 1.35 1.55 0.041 42. BD ( 1) C 19 - C 24 /723. BD*( 1) C 17 - C 18 2.43 1.23 0.049 42. BD ( 1) C 19 - C 24 /725. BD*( 1) C 18 - C 19 1.90 1.38 0.046 42. BD ( 1) C 19 - C 24 /728. BD*( 1) C 19 - C 20 2.31 1.21 0.047 42. BD ( 1) C 19 - C 24 /730. BD*( 1) C 20 - C 21 2.05 1.24 0.045 42. BD ( 1) C 19 - C 24 /735. BD*( 1) C 24 - O 29 0.80 1.28 0.029 43. BD ( 1) C 20 - C 21 /379. RY*( 1) C 16 1.75 2.03 0.053 43. BD ( 1) C 20 - C 21 /380. RY*( 2) C 16 0.59 2.36 0.033 43. BD ( 1) C 20 - C 21 /444. RY*( 1) C 19 1.21 2.10 0.045 43. BD ( 1) C 20 - C 21 /445. RY*( 2) C 19 1.09 1.97 0.042 43. BD ( 1) C 20 - C 21 /719. BD*( 1) O 15 - C 16 3.49 1.07 0.055 43. BD ( 1) C 20 - C 21 /722. BD*( 1) C 16 - C 21 2.78 1.26 0.053 43. BD ( 1) C 20 - C 21 /728. BD*( 1) C 19 - C 20 3.31 1.27 0.058 43. BD ( 1) C 20 - C 21 /729. BD*( 1) C 19 - C 24 3.34 1.16 0.056 43. BD ( 1) C 20 - C 21 /732. BD*( 1) C 20 - H 23 0.77 1.15 0.027 43. BD ( 1) C 20 - C 21 /733. BD*( 1) C 21 - H 22 1.20 1.15 0.033 43. BD ( 1) C 20 - C 21 /737. BD*( 1) C 25 - H 26 0.56 2.00 0.030 43. BD ( 1) C 20 - C 21 /739. BD*( 1) C 25 - H 28 0.63 1.95 0.032 44. BD ( 2) C 20 - C 21 /387. RY*( 9) C 16 0.52 1.06 0.023 44. BD ( 2) C 20 - C 21 /447. RY*( 4) C 19 0.72 0.94 0.025 44. BD ( 2) C 20 - C 21 /721. BD*( 2) C 16 - C 17 22.80 0.27 0.072 44. BD ( 2) C 20 - C 21 /726. BD*( 2) C 18 - C 19 14.74 0.32 0.063 44. BD ( 2) C 20 - C 21 /738. BD*( 1) C 25 - H 27 0.90 1.58 0.036 45. BD ( 1) C 20 - H 23 /444. RY*( 1) C 19 1.73 1.91 0.052 45. BD ( 1) C 20 - H 23 /488. RY*( 1) C 21 1.55 1.85 0.048 45. BD ( 1) C 20 - H 23 /493. RY*( 6) C 21 0.53 2.86 0.035 45. BD ( 1) C 20 - H 23 /722. BD*( 1) C 16 - C 21 3.92 1.07 0.058 45. BD ( 1) C 20 - H 23 /725. BD*( 1) C 18 - C 19 1.98 1.25 0.044 45. BD ( 1) C 20 - H 23 /728. BD*( 1) C 19 - C 20 0.63 1.08 0.023 45. BD ( 1) C 20 - H 23 /730. BD*( 1) C 20 - C 21 0.71 1.11 0.025 45. BD ( 1) C 20 - H 23 /737. BD*( 1) C 25 - H 26 0.72 1.82 0.033 45. BD ( 1) C 20 - H 23 /738. BD*( 1) C 25 - H 27 1.30 1.85 0.044 46. BD ( 1) C 21 - H 22 /379. RY*( 1) C 16 0.65 1.83 0.031 46. BD ( 1) C 21 - H 22 /380. RY*( 2) C 16 0.92 2.16 0.040 46. BD ( 1) C 21 - H 22 /466. RY*( 1) C 20 1.19 1.84 0.042 46. BD ( 1) C 21 - H 22 /471. RY*( 6) C 20 0.51 2.76 0.034 46. BD ( 1) C 21 - H 22 /685. RY*( 3) H 43 0.80 1.12 0.027 46. BD ( 1) C 21 - H 22 /719. BD*( 1) O 15 - C 16 1.31 0.87 0.030 46. BD ( 1) C 21 - H 22 /720. BD*( 1) C 16 - C 17 4.35 1.06 0.061 46. BD ( 1) C 21 - H 22 /725. BD*( 1) C 18 - C 19 0.85 1.25 0.029 46. BD ( 1) C 21 - H 22 /728. BD*( 1) C 19 - C 20 3.91 1.07 0.058 46. BD ( 1) C 21 - H 22 /730. BD*( 1) C 20 - C 21 0.96 1.10 0.029 46. BD ( 1) C 21 - H 22 /737. BD*( 1) C 25 - H 26 0.94 1.81 0.037 46. BD ( 1) C 21 - H 22 /738. BD*( 1) C 25 - H 27 3.65 1.84 0.073 46. BD ( 1) C 21 - H 22 /739. BD*( 1) C 25 - H 28 1.14 1.76 0.040 47. BD ( 1) C 24 - C 25 /445. RY*( 2) C 19 1.76 1.88 0.051 47. BD ( 1) C 24 - C 25 /579. RY*( 1) O 29 1.02 1.52 0.035 47. BD ( 1) C 24 - C 25 /685. RY*( 3) H 43 0.74 1.23 0.027 47. BD ( 1) C 24 - C 25 /725. BD*( 1) C 18 - C 19 4.54 1.36 0.070 47. BD ( 1) C 24 - C 25 /738. BD*( 1) C 25 - H 27 5.37 1.95 0.091 48. BD ( 1) C 24 - O 29 / 88. RY*( 5) C 1 0.74 2.57 0.039 48. BD ( 1) C 24 - O 29 / 92. RY*( 9) C 1 0.53 2.04 0.030 48. BD ( 1) C 24 - O 29 / 93. RY*( 10) C 1 0.60 1.81 0.029 48. BD ( 1) C 24 - O 29 /445. RY*( 2) C 19 1.19 2.29 0.047 48. BD ( 1) C 24 - O 29 /520. RY*( 1) C 24 1.71 2.05 0.053 48. BD ( 1) C 24 - O 29 /685. RY*( 3) H 43 2.07 1.65 0.052 48. BD ( 1) C 24 - O 29 /687. RY*( 5) H 43 1.06 3.72 0.056 48. BD ( 1) C 24 - O 29 /725. BD*( 1) C 18 - C 19 1.07 1.77 0.039 48. BD ( 1) C 24 - O 29 /728. BD*( 1) C 19 - C 20 1.42 1.60 0.043 48. BD ( 1) C 24 - O 29 /729. BD*( 1) C 19 - C 24 1.19 1.48 0.038 48. BD ( 1) C 24 - O 29 /734. BD*( 1) C 24 - C 25 0.81 1.42 0.031 48. BD ( 1) C 24 - O 29 /737. BD*( 1) C 25 - H 26 2.61 2.33 0.070 48. BD ( 1) C 24 - O 29 /738. BD*( 1) C 25 - H 27 8.45 2.36 0.126 48. BD ( 1) C 24 - O 29 /739. BD*( 1) C 25 - H 28 5.19 2.28 0.097 49. BD ( 2) C 24 - O 29 /726. BD*( 2) C 18 - C 19 4.59 0.43 0.043 49. BD ( 2) C 24 - O 29 /737. BD*( 1) C 25 - H 26 0.78 1.66 0.032 50. BD ( 1) C 25 - H 26 / 96. RY*( 13) C 1 0.64 3.67 0.043 50. BD ( 1) C 25 - H 26 /686. RY*( 4) H 43 0.61 2.39 0.034 50. BD ( 1) C 25 - H 26 /687. RY*( 5) H 43 1.33 3.18 0.058 50. BD ( 1) C 25 - H 26 /729. BD*( 1) C 19 - C 24 3.36 0.94 0.051 50. BD ( 1) C 25 - H 26 /731. BD*( 2) C 20 - C 21 0.72 0.57 0.019 50. BD ( 1) C 25 - H 26 /737. BD*( 1) C 25 - H 26 6.07 1.79 0.093 50. BD ( 1) C 25 - H 26 /739. BD*( 1) C 25 - H 28 6.54 1.74 0.095 51. BD ( 1) C 25 - H 27 /687. RY*( 5) H 43 0.74 3.19 0.044 51. BD ( 1) C 25 - H 27 /731. BD*( 2) C 20 - C 21 0.64 0.58 0.018 51. BD ( 1) C 25 - H 27 /735. BD*( 1) C 24 - O 29 1.13 1.14 0.032 51. BD ( 1) C 25 - H 27 /736. BD*( 2) C 24 - O 29 6.96 0.55 0.057 51. BD ( 1) C 25 - H 27 /737. BD*( 1) C 25 - H 26 1.89 1.80 0.052 51. BD ( 1) C 25 - H 27 /738. BD*( 1) C 25 - H 27 0.73 1.83 0.033 51. BD ( 1) C 25 - H 27 /739. BD*( 1) C 25 - H 28 2.04 1.75 0.054 52. BD ( 1) C 25 - H 28 / 88. RY*( 5) C 1 1.03 2.02 0.041 52. BD ( 1) C 25 - H 28 / 92. RY*( 9) C 1 0.58 1.49 0.026 52. BD ( 1) C 25 - H 28 / 95. RY*( 12) C 1 0.53 2.71 0.034 52. BD ( 1) C 25 - H 28 / 96. RY*( 13) C 1 1.37 3.66 0.064 52. BD ( 1) C 25 - H 28 /100. RY*( 17) C 1 0.93 1.28 0.031 52. BD ( 1) C 25 - H 28 /683. RY*( 1) H 43 0.61 1.24 0.025 52. BD ( 1) C 25 - H 28 /686. RY*( 4) H 43 1.45 2.38 0.053 52. BD ( 1) C 25 - H 28 /687. RY*( 5) H 43 3.21 3.17 0.091 52. BD ( 1) C 25 - H 28 /726. BD*( 2) C 18 - C 19 1.23 0.55 0.025 52. BD ( 1) C 25 - H 28 /731. BD*( 2) C 20 - C 21 2.17 0.56 0.034 52. BD ( 1) C 25 - H 28 /735. BD*( 1) C 24 - O 29 3.86 1.12 0.059 52. BD ( 1) C 25 - H 28 /736. BD*( 2) C 24 - O 29 10.44 0.54 0.069 52. BD ( 1) C 25 - H 28 /737. BD*( 1) C 25 - H 26 14.12 1.78 0.142 52. BD ( 1) C 25 - H 28 /739. BD*( 1) C 25 - H 28 14.01 1.73 0.140 53. CR ( 1) C 1 / 96. RY*( 13) C 1 1.50 13.26 0.126 53. CR ( 1) C 1 / 99. RY*( 16) C 1 0.93 13.12 0.098 53. CR ( 1) C 1 /107. RY*( 2) C 2 0.92 11.87 0.093 53. CR ( 1) C 1 /115. RY*( 10) C 2 0.62 12.48 0.078 53. CR ( 1) C 1 /125. RY*( 20) C 2 0.58 13.69 0.080 53. CR ( 1) C 1 /676. RY*( 4) H 41 0.94 12.35 0.096 53. CR ( 1) C 1 /679. RY*( 2) H 42 1.04 12.12 0.100 53. CR ( 1) C 1 /683. RY*( 1) H 43 5.29 10.83 0.214 53. CR ( 1) C 1 /684. RY*( 2) H 43 26.82 11.32 0.492 53. CR ( 1) C 1 /685. RY*( 3) H 43 0.59 10.69 0.071 53. CR ( 1) C 1 /686. RY*( 4) H 43 28.53 11.97 0.522 53. CR ( 1) C 1 /687. RY*( 5) H 43 44.38 12.76 0.672 53. CR ( 1) C 1 /691. BD*( 1) C 1 - H 43 0.57 10.46 0.069 53. CR ( 1) C 1 /693. BD*( 1) C 2 - O 40 0.61 10.70 0.072 53. CR ( 1) C 1 /725. BD*( 1) C 18 - C 19 1.70 10.81 0.122 53. CR ( 1) C 1 /726. BD*( 2) C 18 - C 19 0.62 10.14 0.078 53. CR ( 1) C 1 /727. BD*( 1) C 18 - H 30 1.24 10.58 0.103 53. CR ( 1) C 1 /731. BD*( 2) C 20 - C 21 1.27 10.15 0.110 53. CR ( 1) C 1 /735. BD*( 1) C 24 - O 29 0.51 10.71 0.066 53. CR ( 1) C 1 /736. BD*( 2) C 24 - O 29 0.80 10.13 0.083 53. CR ( 1) C 1 /737. BD*( 1) C 25 - H 26 24.31 11.37 0.470 53. CR ( 1) C 1 /738. BD*( 1) C 25 - H 27 1.37 11.40 0.112 53. CR ( 1) C 1 /739. BD*( 1) C 25 - H 28 23.36 11.32 0.460 54. CR ( 1) C 2 /128. RY*( 1) C 3 1.03 11.47 0.097 54. CR ( 1) C 2 /695. BD*( 1) C 3 - C 4 0.73 10.65 0.079 54. CR ( 1) C 2 /696. BD*( 1) C 3 - C 8 0.53 10.64 0.067 54. CR ( 1) C 2 /737. BD*( 1) C 25 - H 26 1.02 11.38 0.096 54. CR ( 1) C 2 /738. BD*( 1) C 25 - H 27 3.13 11.41 0.169 54. CR ( 1) C 2 /739. BD*( 1) C 25 - H 28 1.07 11.33 0.098 55. CR ( 1) C 3 /107. RY*( 2) C 2 1.16 11.82 0.105 55. CR ( 1) C 3 /151. RY*( 2) C 4 1.00 11.53 0.096 55. CR ( 1) C 3 /239. RY*( 2) C 8 1.38 11.10 0.111 55. CR ( 1) C 3 /696. BD*( 1) C 3 - C 8 0.54 10.59 0.068 55. CR ( 1) C 3 /698. BD*( 1) C 4 - C 5 0.66 10.62 0.075 55. CR ( 1) C 3 /706. BD*( 1) C 7 - C 8 0.69 10.61 0.077 56. CR ( 1) C 4 /128. RY*( 1) C 3 0.54 11.43 0.070 56. CR ( 1) C 4 /129. RY*( 2) C 3 1.79 11.29 0.127 56. CR ( 1) C 4 /173. RY*( 2) C 5 1.47 11.19 0.115 56. CR ( 1) C 4 /692. BD*( 1) C 2 - C 3 0.76 10.48 0.081 56. CR ( 1) C 4 /696. BD*( 1) C 3 - C 8 0.74 10.60 0.079 56. CR ( 1) C 4 /701. BD*( 1) C 5 - C 6 0.69 10.59 0.077 57. CR ( 1) C 5 /151. RY*( 2) C 4 1.69 11.52 0.125 57. CR ( 1) C 5 /195. RY*( 2) C 6 2.04 11.68 0.138 57. CR ( 1) C 5 /695. BD*( 1) C 3 - C 4 0.84 10.59 0.084 57. CR ( 1) C 5 /703. BD*( 1) C 6 - C 7 0.98 10.58 0.092 58. CR ( 1) C 6 /173. RY*( 2) C 5 1.34 11.27 0.110 58. CR ( 1) C 6 /218. RY*( 3) C 7 1.16 11.67 0.104 58. CR ( 1) C 6 /698. BD*( 1) C 4 - C 5 0.62 10.70 0.073 58. CR ( 1) C 6 /701. BD*( 1) C 5 - C 6 0.84 10.66 0.085 58. CR ( 1) C 6 /703. BD*( 1) C 6 - C 7 0.65 10.66 0.075 58. CR ( 1) C 6 /705. BD*( 1) C 6 - O 11 0.96 10.47 0.090 58. CR ( 1) C 6 /706. BD*( 1) C 7 - C 8 0.55 10.69 0.069 58. CR ( 1) C 6 /709. BD*( 1) O 11 - C 12 1.15 10.38 0.098 59. CR ( 1) C 7 /194. RY*( 1) C 6 1.83 11.35 0.129 59. CR ( 1) C 7 /195. RY*( 2) C 6 0.80 11.69 0.086 59. CR ( 1) C 7 /239. RY*( 2) C 8 1.43 11.10 0.112 59. CR ( 1) C 7 /696. BD*( 1) C 3 - C 8 0.74 10.59 0.080 59. CR ( 1) C 7 /701. BD*( 1) C 5 - C 6 0.79 10.59 0.082 59. CR ( 1) C 7 /705. BD*( 1) C 6 - O 11 0.74 10.39 0.079 60. CR ( 1) C 8 /128. RY*( 1) C 3 0.53 11.42 0.069 60. CR ( 1) C 8 /129. RY*( 2) C 3 1.37 11.29 0.111 60. CR ( 1) C 8 /218. RY*( 3) C 7 1.45 11.59 0.116 60. CR ( 1) C 8 /259. RY*( 1) H 9 0.50 11.60 0.068 60. CR ( 1) C 8 /692. BD*( 1) C 2 - C 3 0.67 10.48 0.076 60. CR ( 1) C 8 /695. BD*( 1) C 3 - C 4 0.85 10.60 0.085 60. CR ( 1) C 8 /703. BD*( 1) C 6 - C 7 0.75 10.58 0.080 61. CR ( 1) O 11 /194. RY*( 1) C 6 2.22 20.28 0.190 61. CR ( 1) O 11 /291. RY*( 1) C 12 1.15 20.10 0.136 61. CR ( 1) O 11 /703. BD*( 1) C 6 - C 7 0.52 19.51 0.090 62. CR ( 1) C 12 /313. RY*( 1) C 13 0.92 11.00 0.090 62. CR ( 1) C 12 /705. BD*( 1) C 6 - O 11 1.08 10.47 0.096 62. CR ( 1) C 12 /709. BD*( 1) O 11 - C 12 1.27 10.38 0.103 63. CR ( 1) C 13 /294. RY*( 4) C 12 1.07 11.40 0.099 63. CR ( 1) C 13 /338. RY*( 4) C 14 1.07 11.40 0.099 63. CR ( 1) C 13 /621. RY*( 1) H 34 0.54 11.34 0.070 63. CR ( 1) C 13 /626. RY*( 1) H 35 0.54 11.34 0.070 64. CR ( 1) C 14 /313. RY*( 1) C 13 0.92 11.00 0.090 64. CR ( 1) C 14 /716. BD*( 1) C 14 - O 15 1.27 10.38 0.103 64. CR ( 1) C 14 /719. BD*( 1) O 15 - C 16 1.08 10.48 0.096 65. CR ( 1) O 15 /335. RY*( 1) C 14 1.15 20.10 0.136 65. CR ( 1) O 15 /379. RY*( 1) C 16 2.22 20.28 0.190 65. CR ( 1) O 15 /720. BD*( 1) C 16 - C 17 0.52 19.51 0.090 66. CR ( 1) C 16 /403. RY*( 3) C 17 1.15 11.67 0.104 66. CR ( 1) C 16 /489. RY*( 2) C 21 1.34 11.27 0.110 66. CR ( 1) C 16 /716. BD*( 1) C 14 - O 15 1.14 10.38 0.098 66. CR ( 1) C 16 /719. BD*( 1) O 15 - C 16 0.96 10.47 0.090 66. CR ( 1) C 16 /720. BD*( 1) C 16 - C 17 0.65 10.66 0.075 66. CR ( 1) C 16 /722. BD*( 1) C 16 - C 21 0.84 10.66 0.085 66. CR ( 1) C 16 /723. BD*( 1) C 17 - C 18 0.59 10.69 0.071 66. CR ( 1) C 16 /730. BD*( 1) C 20 - C 21 0.58 10.70 0.071 67. CR ( 1) C 17 /379. RY*( 1) C 16 1.83 11.35 0.129 67. CR ( 1) C 17 /380. RY*( 2) C 16 0.80 11.68 0.086 67. CR ( 1) C 17 /424. RY*( 2) C 18 1.43 11.10 0.112 67. CR ( 1) C 17 /719. BD*( 1) O 15 - C 16 0.74 10.39 0.079 67. CR ( 1) C 17 /722. BD*( 1) C 16 - C 21 0.79 10.58 0.082 68. CR ( 1) C 18 /403. RY*( 3) C 17 1.45 11.59 0.116 68. CR ( 1) C 18 /444. RY*( 1) C 19 0.53 11.42 0.069 68. CR ( 1) C 18 /445. RY*( 2) C 19 1.37 11.29 0.111 68. CR ( 1) C 18 /601. RY*( 1) H 30 0.50 11.60 0.068 68. CR ( 1) C 18 /720. BD*( 1) C 16 - C 17 0.75 10.58 0.080 68. CR ( 1) C 18 /728. BD*( 1) C 19 - C 20 0.85 10.60 0.085 68. CR ( 1) C 18 /729. BD*( 1) C 19 - C 24 0.67 10.48 0.076 69. CR ( 1) C 19 /424. RY*( 2) C 18 1.38 11.10 0.111 69. CR ( 1) C 19 /467. RY*( 2) C 20 1.00 11.53 0.096 69. CR ( 1) C 19 /521. RY*( 2) C 24 1.16 11.82 0.105 69. CR ( 1) C 19 /723. BD*( 1) C 17 - C 18 0.69 10.61 0.077 69. CR ( 1) C 19 /725. BD*( 1) C 18 - C 19 0.51 10.77 0.067 69. CR ( 1) C 19 /730. BD*( 1) C 20 - C 21 0.66 10.62 0.075 70. CR ( 1) C 20 /444. RY*( 1) C 19 0.54 11.42 0.070 70. CR ( 1) C 20 /445. RY*( 2) C 19 1.79 11.29 0.127 70. CR ( 1) C 20 /489. RY*( 2) C 21 1.47 11.19 0.115 70. CR ( 1) C 20 /722. BD*( 1) C 16 - C 21 0.70 10.59 0.077 70. CR ( 1) C 20 /725. BD*( 1) C 18 - C 19 0.51 10.77 0.067 70. CR ( 1) C 20 /729. BD*( 1) C 19 - C 24 0.76 10.48 0.081 71. CR ( 1) C 21 /380. RY*( 2) C 16 2.04 11.68 0.138 71. CR ( 1) C 21 /467. RY*( 2) C 20 1.69 11.52 0.125 71. CR ( 1) C 21 /720. BD*( 1) C 16 - C 17 0.98 10.58 0.092 71. CR ( 1) C 21 /728. BD*( 1) C 19 - C 20 0.84 10.59 0.084 72. CR ( 1) C 24 /444. RY*( 1) C 19 0.97 11.52 0.095 72. CR ( 1) C 24 /543. RY*( 2) C 25 0.52 11.02 0.068 72. CR ( 1) C 24 /728. BD*( 1) C 19 - C 20 0.72 10.69 0.079 73. CR ( 1) C 25 /521. RY*( 2) C 24 0.83 11.81 0.089 73. CR ( 1) C 25 /522. RY*( 3) C 24 0.57 12.17 0.074 73. CR ( 1) C 25 /564. RY*( 1) H 26 0.58 11.02 0.071 74. CR ( 1) O 29 /520. RY*( 1) C 24 6.38 19.85 0.319 74. CR ( 1) O 29 /729. BD*( 1) C 19 - C 24 0.56 19.28 0.094 74. CR ( 1) O 29 /734. BD*( 1) C 24 - C 25 0.56 19.22 0.093 75. CR ( 1) O 40 /106. RY*( 1) C 2 6.38 19.85 0.319 75. CR ( 1) O 40 /688. BD*( 1) C 1 - C 2 0.55 19.22 0.093 75. CR ( 1) O 40 /692. BD*( 1) C 2 - C 3 0.56 19.28 0.094 76. LP ( 1) O 11 /194. RY*( 1) C 6 2.97 1.87 0.067 76. LP ( 1) O 11 /197. RY*( 4) C 6 0.61 2.43 0.035 76. LP ( 1) O 11 /291. RY*( 1) C 12 1.81 1.70 0.050 76. LP ( 1) O 11 /701. BD*( 1) C 5 - C 6 0.86 1.11 0.028 76. LP ( 1) O 11 /703. BD*( 1) C 6 - C 7 6.92 1.10 0.078 76. LP ( 1) O 11 /710. BD*( 1) C 12 - C 13 1.43 0.94 0.033 76. LP ( 1) O 11 /711. BD*( 1) C 12 - H 36 0.72 0.92 0.023 76. LP ( 1) O 11 /712. BD*( 1) C 12 - H 37 0.73 0.92 0.023 76. LP ( 1) O 11 /713. BD*( 1) C 13 - C 14 0.63 0.93 0.022 77. LP ( 2) O 11 /196. RY*( 3) C 6 1.36 2.27 0.052 77. LP ( 2) O 11 /202. RY*( 9) C 6 0.73 1.13 0.027 77. LP ( 2) O 11 /293. RY*( 3) C 12 0.91 1.53 0.035 77. LP ( 2) O 11 /704. BD*( 2) C 6 - C 7 30.97 0.34 0.098 77. LP ( 2) O 11 /711. BD*( 1) C 12 - H 36 5.42 0.69 0.057 77. LP ( 2) O 11 /712. BD*( 1) C 12 - H 37 5.46 0.69 0.057 78. LP ( 1) O 15 /335. RY*( 1) C 14 1.81 1.70 0.050 78. LP ( 1) O 15 /379. RY*( 1) C 16 2.97 1.87 0.067 78. LP ( 1) O 15 /382. RY*( 4) C 16 0.61 2.43 0.035 78. LP ( 1) O 15 /710. BD*( 1) C 12 - C 13 0.62 0.94 0.022 78. LP ( 1) O 15 /713. BD*( 1) C 13 - C 14 1.47 0.93 0.033 78. LP ( 1) O 15 /717. BD*( 1) C 14 - H 32 0.73 0.92 0.023 78. LP ( 1) O 15 /718. BD*( 1) C 14 - H 33 0.73 0.92 0.023 78. LP ( 1) O 15 /720. BD*( 1) C 16 - C 17 6.96 1.10 0.078 78. LP ( 1) O 15 /722. BD*( 1) C 16 - C 21 0.86 1.11 0.028 79. LP ( 2) O 15 /337. RY*( 3) C 14 0.92 1.54 0.035 79. LP ( 2) O 15 /381. RY*( 3) C 16 1.36 2.27 0.052 79. LP ( 2) O 15 /387. RY*( 9) C 16 0.73 1.13 0.027 79. LP ( 2) O 15 /717. BD*( 1) C 14 - H 32 5.48 0.69 0.057 79. LP ( 2) O 15 /718. BD*( 1) C 14 - H 33 5.47 0.69 0.057 79. LP ( 2) O 15 /721. BD*( 2) C 16 - C 17 30.98 0.34 0.098 80. LP ( 1) O 29 /520. RY*( 1) C 24 15.53 1.70 0.145 80. LP ( 1) O 29 /540. RY*( 21) C 24 0.90 3.17 0.048 80. LP ( 1) O 29 /729. BD*( 1) C 19 - C 24 1.85 1.13 0.041 80. LP ( 1) O 29 /734. BD*( 1) C 24 - C 25 1.53 1.06 0.036 81. LP ( 2) O 29 /521. RY*( 2) C 24 0.89 2.04 0.039 81. LP ( 2) O 29 /522. RY*( 3) C 24 1.48 2.40 0.055 81. LP ( 2) O 29 /729. BD*( 1) C 19 - C 24 19.41 0.70 0.105 81. LP ( 2) O 29 /734. BD*( 1) C 24 - C 25 20.71 0.64 0.104 82. LP ( 1) O 40 /106. RY*( 1) C 2 15.54 1.70 0.145 82. LP ( 1) O 40 /126. RY*( 21) C 2 0.90 3.17 0.048 82. LP ( 1) O 40 /688. BD*( 1) C 1 - C 2 1.52 1.06 0.036 82. LP ( 1) O 40 /692. BD*( 1) C 2 - C 3 1.87 1.12 0.041 83. LP ( 2) O 40 /107. RY*( 2) C 2 0.89 2.04 0.039 83. LP ( 2) O 40 /108. RY*( 3) C 2 1.47 2.40 0.054 83. LP ( 2) O 40 /688. BD*( 1) C 1 - C 2 20.68 0.64 0.104 83. LP ( 2) O 40 /692. BD*( 1) C 2 - C 3 19.34 0.70 0.105 694. BD*( 2) C 2 - O 40 /116. RY*( 11) C 2 0.52 1.60 0.095 694. BD*( 2) C 2 - O 40 /652. RY*( 2) O 40 0.66 0.78 0.074 694. BD*( 2) C 2 - O 40 /690. BD*( 1) C 1 - H 42 0.67 0.37 0.050 694. BD*( 2) C 2 - O 40 /691. BD*( 1) C 1 - H 43 0.64 0.36 0.049 697. BD*( 2) C 3 - C 8 /131. RY*( 4) C 3 1.16 0.65 0.057 697. BD*( 2) C 3 - C 8 /152. RY*( 3) C 4 0.52 0.53 0.034 697. BD*( 2) C 3 - C 8 /240. RY*( 3) C 8 1.94 0.87 0.085 699. BD*( 2) C 4 - C 5 /152. RY*( 3) C 4 0.96 0.53 0.052 699. BD*( 2) C 4 - C 5 /175. RY*( 4) C 5 2.02 0.45 0.069 704. BD*( 2) C 6 - C 7 /175. RY*( 4) C 5 0.66 0.46 0.035 704. BD*( 2) C 6 - C 7 /217. RY*( 2) C 7 2.64 0.37 0.063 704. BD*( 2) C 6 - C 7 /697. BD*( 2) C 3 - C 8 189.28 0.02 0.082 704. BD*( 2) C 6 - C 7 /699. BD*( 2) C 4 - C 5 257.87 0.01 0.082 721. BD*( 2) C 16 - C 17 /402. RY*( 2) C 17 2.64 0.37 0.063 721. BD*( 2) C 16 - C 17 /491. RY*( 4) C 21 0.66 0.46 0.035 721. BD*( 2) C 16 - C 17 /726. BD*( 2) C 18 - C 19 72.97 0.05 0.084 721. BD*( 2) C 16 - C 17 /731. BD*( 2) C 20 - C 21 48.90 0.06 0.081 726. BD*( 2) C 18 - C 19 /425. RY*( 3) C 18 2.01 0.84 0.085 726. BD*( 2) C 18 - C 19 /447. RY*( 4) C 19 1.21 0.62 0.057 726. BD*( 2) C 18 - C 19 /468. RY*( 3) C 20 0.57 0.50 0.035 726. BD*( 2) C 18 - C 19 /686. RY*( 4) H 43 0.50 1.83 0.063 726. BD*( 2) C 18 - C 19 /687. RY*( 5) H 43 1.03 2.62 0.108 726. BD*( 2) C 18 - C 19 /731. BD*( 2) C 20 - C 21 76.08 0.01 0.046 726. BD*( 2) C 18 - C 19 /737. BD*( 1) C 25 - H 26 4.66 1.23 0.156 726. BD*( 2) C 18 - C 19 /739. BD*( 1) C 25 - H 28 4.51 1.18 0.150 731. BD*( 2) C 20 - C 21 / 96. RY*( 13) C 1 0.66 3.10 0.104 731. BD*( 2) C 20 - C 21 /100. RY*( 17) C 1 0.70 0.72 0.051 731. BD*( 2) C 20 - C 21 /468. RY*( 3) C 20 1.05 0.48 0.052 731. BD*( 2) C 20 - C 21 /491. RY*( 4) C 21 2.25 0.40 0.069 731. BD*( 2) C 20 - C 21 /686. RY*( 4) H 43 0.68 1.82 0.081 731. BD*( 2) C 20 - C 21 /687. RY*( 5) H 43 1.39 2.61 0.138 731. BD*( 2) C 20 - C 21 /725. BD*( 1) C 18 - C 19 0.60 0.66 0.044 731. BD*( 2) C 20 - C 21 /727. BD*( 1) C 18 - H 30 0.78 0.43 0.041 731. BD*( 2) C 20 - C 21 /737. BD*( 1) C 25 - H 26 6.39 1.22 0.201 731. BD*( 2) C 20 - C 21 /739. BD*( 1) C 25 - H 28 6.35 1.17 0.196 736. BD*( 2) C 24 - O 29 /530. RY*( 11) C 24 0.62 1.55 0.102 736. BD*( 2) C 24 - O 29 /580. RY*( 2) O 29 0.70 0.75 0.075 736. BD*( 2) C 24 - O 29 /726. BD*( 2) C 18 - C 19 61.29 0.01 0.046 736. BD*( 2) C 24 - O 29 /731. BD*( 2) C 20 - C 21 18.02 0.02 0.038 736. BD*( 2) C 24 - O 29 /737. BD*( 1) C 25 - H 26 1.85 1.25 0.155 736. BD*( 2) C 24 - O 29 /739. BD*( 1) C 25 - H 28 3.30 1.19 0.202 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C19H20O4) 1. BD ( 1) C 1 - C 2 1.98912 -0.64074 741(r),739(r),737(r),687(v) 685(v),684(v),686(v),696(v) 738(r),129(v),683(v),740(r) 651(v),731(r),726(r),691(g) 736(r),690(g),693(g) 2. BD ( 1) C 1 - H 41 1.98901 -0.51091 741(r),685(v),737(r),686(v) 739(r),687(v),684(v),692(v) 738(r),725(r),731(r),740(r) 727(r),691(g),736(r),693(v) 3. BD ( 1) C 1 - H 42 1.97330 -0.51585 741(r),694(v),693(v),737(r) 739(r),740(r) 4. BD ( 1) C 1 - H 43 1.97330 -0.50488 740(r),737(r),739(r),687(g) 686(g),684(g),694(v),731(r) 693(v),736(r),726(r),683(g) 727(r),96(g),725(r),679(v) 741(r) 5. BD ( 1) C 2 - C 3 1.97755 -0.65770 706(v),695(g),696(g),698(v) 238(v),651(v),150(v),84(v) 693(g),689(v),741(r) 6. BD ( 1) C 2 - O 40 1.99477 -1.07349 741(r),106(g),695(v),692(g) 129(v),688(g),740(r) 7. BD ( 2) C 2 - O 40 1.97366 -0.37557 697(v),690(v),691(v),741(r) 8. BD ( 1) C 3 - C 4 1.97427 -0.69769 696(g),737(r),739(r),698(g) 702(v),708(v),173(v),740(r) 692(g),693(v),238(v),700(g) 172(v),687(r) 9. BD ( 1) C 3 - C 8 1.97168 -0.66183 737(r),739(r),687(r),695(g) 741(r),731(r),686(r),96(r) 700(v),706(g),688(v),692(g) 100(r),736(r),707(v),216(v) 726(r),106(v),727(r),88(r) 725(r),708(g),218(v),95(r) 683(r),85(r),89(r),92(r) 150(v),735(r),151(v),676(r) 99(r) 10. BD ( 2) C 3 - C 8 1.62694 -0.25676 741(r),699(v),694(v),704(v) 152(v),697(g),217(v),740(r) 11. BD ( 1) C 4 - C 5 1.97602 -0.71904 705(v),692(v),695(g),701(g) 741(r),194(v),702(g),128(v) 129(v),700(g),195(v) 12. BD ( 2) C 4 - C 5 1.70433 -0.26906 704(v),697(v),740(r),131(v) 202(v) 13. BD ( 1) C 4 - H 39 1.97743 -0.53175 696(v),701(v),128(v),172(v) 698(g),695(g),702(v),685(r) 177(v) 14. BD ( 1) C 5 - C 6 1.97220 -0.71495 741(r),703(g),709(v),698(g) 707(v),700(v),150(v),151(v) 702(g),216(v),269(v),218(v) 705(g),271(v) 15. BD ( 1) C 5 - H 38 1.97657 -0.52812 703(v),695(v),705(v),150(v) 698(g),195(v),741(r),194(v) 700(v),155(v),701(g) 16. BD ( 1) C 6 - C 7 1.97749 -0.72349 701(g),706(g),708(v),239(v) 702(v),172(v),740(r),238(v) 707(g),269(v),173(v) 17. BD ( 2) C 6 - C 7 1.63323 -0.26233 697(v),699(v),737(r),739(r) 731(r),687(r),175(v),736(r) 726(r),96(r),704(g),270(v) 686(r),100(r),727(r),243(v) 725(r),247(v),741(r) 18. BD ( 1) C 6 - O 11 1.99065 -0.92364 698(v),706(v),172(v),292(v) 703(g),710(v),701(g),741(r) 19. BD ( 1) C 7 - C 8 1.97388 -0.71330 741(r),705(v),696(g),703(g) 692(v),195(v),128(v),707(g) 708(g),740(r) 20. BD ( 1) C 7 - H 10 1.97676 -0.53265 701(v),696(v),737(r),739(r) 194(v),706(g),238(v),740(r) 687(r),199(v),705(v),741(r) 21. BD ( 1) C 8 - H 9 1.97734 -0.50328 741(r),737(r),739(r),695(v) 703(v),687(r),731(r),128(v) 216(v),96(r),686(r),696(g) 707(v),736(r),726(r),100(r) 88(r),727(r),740(r) 22. BD ( 1) O 11 - C 12 1.98958 -0.83982 701(v),195(v),713(v),740(r) 314(v),194(v),741(r) 23. BD ( 1) C 12 - C 13 1.98060 -0.64827 741(r),705(v),716(v),336(v) 269(v),271(v) 24. BD ( 1) C 12 - H 36 1.98517 -0.54111 714(v),739(r),737(r),270(v) 740(r),741(r) 25. BD ( 1) C 12 - H 37 1.98517 -0.53770 740(r),739(r),737(r),715(v) 687(r),270(v) 26. BD ( 1) C 13 - C 14 1.98060 -0.64817 741(r),719(v),709(v),292(v) 357(v),359(v),740(r) 27. BD ( 1) C 13 - H 34 1.97495 -0.51383 740(r),717(v),711(v),709(v) 716(v),741(r) 28. BD ( 1) C 13 - H 35 1.97495 -0.51448 712(v),718(v),709(v),716(v) 29. BD ( 1) C 14 - O 15 1.98958 -0.83986 722(v),380(v),710(v),314(v) 379(v) 30. BD ( 1) C 14 - H 32 1.98517 -0.54291 714(v),358(v) 31. BD ( 1) C 14 - H 33 1.98517 -0.54272 715(v),358(v),741(r) 32. BD ( 1) O 15 - C 16 1.99065 -0.92377 730(v),723(v),488(v),336(v) 720(g),713(v),722(g),741(r) 740(r) 33. BD ( 1) C 16 - C 17 1.97749 -0.72420 722(g),723(g),727(v),424(v) 733(v),488(v),741(r),423(v) 724(g),357(v),489(v),740(r) 34. BD ( 2) C 16 - C 17 1.63323 -0.27478 726(v),731(v),491(v),741(r) 358(v),721(g),428(v),432(v) 740(r) 35. BD ( 1) C 16 - C 21 1.97220 -0.71470 720(g),716(v),741(r),730(g) 732(v),724(v),466(v),467(v) 733(g),401(v),357(v),403(v) 719(g),359(v),740(r) 36. BD ( 1) C 17 - C 18 1.97388 -0.71335 719(v),725(g),741(r),720(g) 729(v),380(v),444(v),740(r) 727(g),724(g) 37. BD ( 1) C 17 - H 31 1.97676 -0.53790 741(r),722(v),725(v),379(v) 423(v),723(g),384(v),719(v) 720(g),740(r) 38. BD ( 1) C 18 - C 19 1.97168 -0.69834 728(g),723(g),732(v),724(v) 729(g),734(v),520(v),401(v) 727(g),741(r),403(v),466(v) 467(v) 39. BD ( 2) C 18 - C 19 1.62694 -0.25515 731(v),736(v),721(v),741(r) 468(v),402(v),738(r),739(r) 740(r) 40. BD ( 1) C 18 - H 30 1.97734 -0.51560 741(r),728(v),720(v),737(r) 444(v),739(r),401(v),723(g) 740(r) 41. BD ( 1) C 19 - C 20 1.97427 -0.70356 741(r),725(g),730(g),733(v) 489(v),727(v),729(g),735(v) 423(v),732(g),488(v),522(v) 740(r) 42. BD ( 1) C 19 - C 24 1.97755 -0.65770 723(v),728(g),730(v),725(g) 423(v),579(v),466(v),542(v) 735(g),741(r) 43. BD ( 1) C 20 - C 21 1.97602 -0.71758 719(v),729(v),728(g),741(r) 722(g),379(v),444(v),733(g) 445(v),732(g),739(r),380(v) 737(r),740(r) 44. BD ( 2) C 20 - C 21 1.70433 -0.26758 721(v),726(v),741(r),738(r) 447(v),387(v),740(r) 45. BD ( 1) C 20 - H 23 1.97743 -0.52990 722(v),725(v),444(v),488(v) 738(r),737(r),730(g),728(g) 493(v),740(r) 46. BD ( 1) C 21 - H 22 1.97657 -0.52066 720(v),728(v),738(r),719(v) 466(v),739(r),730(g),737(r) 380(v),725(r),685(r),379(v) 471(v),741(r),740(r) 47. BD ( 1) C 24 - C 25 1.98912 -0.63279 738(g),725(v),445(v),579(v) 685(r),741(r),740(r) 48. BD ( 1) C 24 - O 29 1.99477 -1.04485 738(v),739(v),737(v),685(r) 520(g),728(v),729(g),445(v) 725(v),687(r),734(g),88(r) 93(r),92(r) 49. BD ( 2) C 24 - O 29 1.97366 -0.37400 726(v),737(v),741(r) 50. BD ( 1) C 25 - H 26 1.98901 -0.50288 739(g),737(g),729(v),687(r) 740(r),731(r),96(r),686(r) 736(v) 51. BD ( 1) C 25 - H 27 1.97330 -0.51190 736(v),739(g),737(g),735(v) 741(r),687(r),731(r),738(g) 740(r) 52. BD ( 1) C 25 - H 28 1.97330 -0.49608 737(g),739(g),741(r),736(v) 735(v),687(r),731(r),726(r) 686(r),96(r),88(r),100(r) 683(r),92(r),95(r) 53. CR ( 1) C 1 1.99928 -10.08710 687(v),686(v),684(v),737(r) 739(r),683(v),725(r),731(r) 96(g),738(r),727(r),679(v) 676(v),99(g),107(v),736(r) 726(r),115(v),693(v),685(v) 125(v),691(g),735(r),741(r) 54. CR ( 1) C 2 1.99928 -10.09504 738(r),739(r),128(v),737(r) 695(v),696(v),741(r) 55. CR ( 1) C 3 1.99892 -10.04118 239(v),107(v),151(v),706(v) 698(v),696(g) 56. CR ( 1) C 4 1.99910 -10.04649 129(v),173(v),692(v),696(v) 701(v),128(v) 57. CR ( 1) C 5 1.99905 -10.03971 195(v),151(v),703(v),695(v) 58. CR ( 1) C 6 1.99880 -10.12299 173(v),709(v),218(v),705(g) 701(g),703(g),698(v),706(v) 59. CR ( 1) C 7 1.99906 -10.04355 194(v),239(v),195(v),701(v) 696(v),705(v) 60. CR ( 1) C 8 1.99890 -10.04331 218(v),129(v),695(v),703(v) 692(v),128(v),259(v) 61. CR ( 1) O 11 1.99969 -18.97145 194(v),291(v),703(v) 62. CR ( 1) C 12 1.99914 -10.12563 709(g),705(v),313(v) 63. CR ( 1) C 13 1.99926 -10.05602 294(v),338(v),621(v),626(v) 64. CR ( 1) C 14 1.99914 -10.12652 716(g),719(v),313(v) 65. CR ( 1) O 15 1.99969 -18.97144 379(v),335(v),720(v) 66. CR ( 1) C 16 1.99880 -10.12157 489(v),403(v),716(v),719(g) 722(g),720(g),723(v),730(v) 741(r),740(r) 67. CR ( 1) C 17 1.99906 -10.04136 379(v),424(v),380(v),722(v) 719(v) 68. CR ( 1) C 18 1.99890 -10.04331 403(v),445(v),728(v),720(v) 729(v),444(v),601(v),741(r) 69. CR ( 1) C 19 1.99892 -10.04116 424(v),521(v),467(v),723(v) 730(v),725(g) 70. CR ( 1) C 20 1.99910 -10.04499 445(v),489(v),729(v),741(r) 722(v),444(v),725(v) 71. CR ( 1) C 21 1.99905 -10.03829 380(v),467(v),720(v),728(v) 72. CR ( 1) C 24 1.99928 -10.13595 444(v),728(v),543(v),725(v) 73. CR ( 1) C 25 1.99928 -10.03513 521(v),564(v),522(v) 74. CR ( 1) O 29 1.99976 -18.84330 520(v),729(v),734(v) 75. CR ( 1) O 40 1.99976 -18.84328 106(v),692(v),688(v) 76. LP ( 1) O 11 1.96536 -0.56598 703(v),194(v),291(v),710(v) 701(v),712(v),711(v),713(r) 197(v) 77. LP ( 2) O 11 1.83575 -0.33627 704(v),712(v),711(v),196(v) 293(v),202(v),741(r),740(r) 78. LP ( 1) O 15 1.96536 -0.56604 720(v),379(v),335(v),713(v) 722(v),717(v),718(v),710(r) 382(v),740(r) 79. LP ( 2) O 15 1.83575 -0.33658 721(v),717(v),718(v),381(v) 337(v),387(v),740(r) 80. LP ( 1) O 29 1.97890 -0.68658 520(v),729(v),734(v),540(v) 740(r),741(r) 81. LP ( 2) O 29 1.89351 -0.26438 734(v),729(v),522(v),521(v) 740(r),741(r) 82. LP ( 1) O 40 1.97890 -0.68659 106(v),692(v),688(v),126(v) 83. LP ( 2) O 40 1.89351 -0.26442 688(v),692(v),108(v),107(v) 84. RY*( 1) C 1 0.00231 0.84866 85. RY*( 2) C 1 0.00111 0.88235 86. RY*( 3) C 1 0.00057 0.98247 87. RY*( 4) C 1 0.00035 0.90535 88. RY*( 5) C 1 0.00018 1.52415 89. RY*( 6) C 1 0.00019 1.10928 90. RY*( 7) C 1 0.00014 1.76525 91. RY*( 8) C 1 0.00006 2.28817 92. RY*( 9) C 1 0.00002 0.99713 93. RY*( 10) C 1 0.00003 0.76081 94. RY*( 11) C 1 0.00000 0.49508 95. RY*( 12) C 1 0.00001 2.21878 96. RY*( 13) C 1 0.00000 3.16891 97. RY*( 14) C 1 0.00000 3.06348 98. RY*( 15) C 1 0.00000 22.86279 99. RY*( 16) C 1 0.00000 3.03392 100. RY*( 17) C 1 0.00001 0.78043 101. RY*( 18) C 1 0.00000 3.57049 102. RY*( 19) C 1 0.00000 1.71769 103. RY*( 20) C 1 0.00000 3.58162 104. RY*( 21) C 1 0.00001 0.78286 105. RY*( 22) C 1 0.00000 3.31147 106. RY*( 1) C 2 0.01594 1.01026 107. RY*( 2) C 2 0.00399 1.77805 108. RY*( 3) C 2 0.00193 2.13413 109. RY*( 4) C 2 0.00142 1.79289 110. RY*( 5) C 2 0.00073 1.60704 111. RY*( 6) C 2 0.00068 1.73349 112. RY*( 7) C 2 0.00033 2.40720 113. RY*( 8) C 2 0.00021 1.53011 114. RY*( 9) C 2 0.00013 4.82979 115. RY*( 10) C 2 0.00006 2.39783 116. RY*( 11) C 2 0.00006 1.61969 117. RY*( 12) C 2 0.00003 5.50354 118. RY*( 13) C 2 0.00000 0.43915 119. RY*( 14) C 2 0.00000 3.06293 120. RY*( 15) C 2 0.00001 3.81257 121. RY*( 16) C 2 0.00000 2.94873 122. RY*( 17) C 2 0.00000 2.72565 123. RY*( 18) C 2 0.00001 3.12373 124. RY*( 19) C 2 0.00000 12.70335 125. RY*( 20) C 2 0.00000 3.59941 126. RY*( 21) C 2 0.00000 2.48837 127. RY*( 22) C 2 0.00001 2.94830 128. RY*( 1) C 3 0.00719 1.37976 129. RY*( 2) C 3 0.00499 1.24738 130. RY*( 3) C 3 0.00116 1.31936 131. RY*( 4) C 3 0.00112 0.67537 132. RY*( 5) C 3 0.00067 2.13266 133. RY*( 6) C 3 0.00050 2.80221 134. RY*( 7) C 3 0.00040 2.83536 135. RY*( 8) C 3 0.00027 2.26972 136. RY*( 9) C 3 0.00027 1.87787 137. RY*( 10) C 3 0.00018 2.22118 138. RY*( 11) C 3 0.00012 2.16363 139. RY*( 12) C 3 0.00006 1.47565 140. RY*( 13) C 3 0.00006 3.26596 141. RY*( 14) C 3 0.00006 2.78292 142. RY*( 15) C 3 0.00004 3.36952 143. RY*( 16) C 3 0.00002 2.58294 144. RY*( 17) C 3 0.00000 0.44628 145. RY*( 18) C 3 0.00000 2.80757 146. RY*( 19) C 3 0.00000 2.55685 147. RY*( 20) C 3 0.00000 3.53787 148. RY*( 21) C 3 0.00000 18.83304 149. RY*( 22) C 3 0.00001 1.94370 150. RY*( 1) C 4 0.00533 1.32278 151. RY*( 2) C 4 0.00170 1.48526 152. RY*( 3) C 4 0.00084 0.54889 153. RY*( 4) C 4 0.00072 2.11981 154. RY*( 5) C 4 0.00058 2.18457 155. RY*( 6) C 4 0.00038 2.24310 156. RY*( 7) C 4 0.00025 1.68003 157. RY*( 8) C 4 0.00015 1.78173 158. RY*( 9) C 4 0.00015 3.10617 159. RY*( 10) C 4 0.00013 1.11659 160. RY*( 11) C 4 0.00008 2.12582 161. RY*( 12) C 4 0.00004 3.29416 162. RY*( 13) C 4 0.00005 1.77764 163. RY*( 14) C 4 0.00003 2.97397 164. RY*( 15) C 4 0.00003 0.75687 165. RY*( 16) C 4 0.00001 2.94591 166. RY*( 17) C 4 0.00001 2.21741 167. RY*( 18) C 4 0.00002 1.81465 168. RY*( 19) C 4 0.00000 18.30257 169. RY*( 20) C 4 0.00000 3.48755 170. RY*( 21) C 4 0.00000 2.79006 171. RY*( 22) C 4 0.00000 3.22658 172. RY*( 1) C 5 0.00609 1.31752 173. RY*( 2) C 5 0.00285 1.14441 174. RY*( 3) C 5 0.00100 1.99096 175. RY*( 4) C 5 0.00093 0.46786 176. RY*( 5) C 5 0.00037 2.59036 177. RY*( 6) C 5 0.00035 2.32954 178. RY*( 7) C 5 0.00016 0.98169 179. RY*( 8) C 5 0.00016 2.20514 180. RY*( 9) C 5 0.00013 1.94321 181. RY*( 10) C 5 0.00009 2.27894 182. RY*( 11) C 5 0.00005 3.37388 183. RY*( 12) C 5 0.00003 1.80695 184. RY*( 13) C 5 0.00001 1.72956 185. RY*( 14) C 5 0.00002 2.61062 186. RY*( 15) C 5 0.00002 0.88784 187. RY*( 16) C 5 0.00002 2.53878 188. RY*( 17) C 5 0.00002 2.57614 189. RY*( 18) C 5 0.00000 19.13067 190. RY*( 19) C 5 0.00001 1.77097 191. RY*( 20) C 5 0.00000 3.41542 192. RY*( 21) C 5 0.00000 3.26618 193. RY*( 22) C 5 0.00000 2.45635 194. RY*( 1) C 6 0.00681 1.30839 195. RY*( 2) C 6 0.00374 1.64222 196. RY*( 3) C 6 0.00156 1.93083 197. RY*( 4) C 6 0.00143 1.86574 198. RY*( 5) C 6 0.00080 2.27974 199. RY*( 6) C 6 0.00063 3.21844 200. RY*( 7) C 6 0.00053 2.72454 201. RY*( 8) C 6 0.00040 2.04249 202. RY*( 9) C 6 0.00034 0.79401 203. RY*( 10) C 6 0.00018 1.24982 204. RY*( 11) C 6 0.00013 2.55724 205. RY*( 12) C 6 0.00011 3.70585 206. RY*( 13) C 6 0.00006 2.49361 207. RY*( 14) C 6 0.00002 2.78819 208. RY*( 15) C 6 0.00001 4.15439 209. RY*( 16) C 6 0.00002 4.64073 210. RY*( 17) C 6 0.00002 3.53518 211. RY*( 18) C 6 0.00002 6.80742 212. RY*( 19) C 6 0.00000 8.51334 213. RY*( 20) C 6 0.00000 1.63598 214. RY*( 21) C 6 0.00001 2.82019 215. RY*( 22) C 6 0.00000 1.76215 216. RY*( 1) C 7 0.00515 1.24425 217. RY*( 2) C 7 0.00147 0.37463 218. RY*( 3) C 7 0.00138 1.55051 219. RY*( 4) C 7 0.00090 1.79469 220. RY*( 5) C 7 0.00042 2.07387 221. RY*( 6) C 7 0.00027 2.11418 222. RY*( 7) C 7 0.00027 0.95043 223. RY*( 8) C 7 0.00018 0.73190 224. RY*( 9) C 7 0.00013 1.98959 225. RY*( 10) C 7 0.00010 2.77585 226. RY*( 11) C 7 0.00007 5.45640 227. RY*( 12) C 7 0.00005 1.07139 228. RY*( 13) C 7 0.00005 3.69970 229. RY*( 14) C 7 0.00003 1.93136 230. RY*( 15) C 7 0.00002 1.67926 231. RY*( 16) C 7 0.00002 2.69661 232. RY*( 17) C 7 0.00000 18.15324 233. RY*( 18) C 7 0.00000 2.68871 234. RY*( 19) C 7 0.00000 2.68051 235. RY*( 20) C 7 0.00000 3.36626 236. RY*( 21) C 7 0.00001 1.76866 237. RY*( 22) C 7 0.00001 2.83891 238. RY*( 1) C 8 0.00671 1.23494 239. RY*( 2) C 8 0.00327 1.05472 240. RY*( 3) C 8 0.00085 0.88895 241. RY*( 4) C 8 0.00056 1.99555 242. RY*( 5) C 8 0.00049 1.83651 243. RY*( 6) C 8 0.00044 2.47515 244. RY*( 7) C 8 0.00032 2.20413 245. RY*( 8) C 8 0.00024 1.15772 246. RY*( 9) C 8 0.00014 2.08429 247. RY*( 10) C 8 0.00014 0.91183 248. RY*( 11) C 8 0.00008 4.55969 249. RY*( 12) C 8 0.00005 2.87529 250. RY*( 13) C 8 0.00001 18.82663 251. RY*( 14) C 8 0.00001 0.85636 252. RY*( 15) C 8 0.00001 2.73977 253. RY*( 16) C 8 0.00002 1.20909 254. RY*( 17) C 8 0.00001 2.04867 255. RY*( 18) C 8 0.00000 3.24957 256. RY*( 19) C 8 0.00000 3.53716 257. RY*( 20) C 8 0.00001 2.83778 258. RY*( 21) C 8 0.00001 3.41010 259. RY*( 1) H 9 0.00113 1.56047 260. RY*( 2) H 9 0.00018 1.92993 261. RY*( 3) H 9 0.00016 1.97236 262. RY*( 4) H 9 0.00005 2.59422 263. RY*( 5) H 9 0.00005 2.57356 264. RY*( 1) H 10 0.00078 1.24210 265. RY*( 2) H 10 0.00025 1.94674 266. RY*( 3) H 10 0.00016 1.83729 267. RY*( 4) H 10 0.00006 2.85338 268. RY*( 5) H 10 0.00004 2.61670 269. RY*( 1) O 11 0.00588 0.70798 270. RY*( 2) O 11 0.00361 0.81218 271. RY*( 3) O 11 0.00202 1.07595 272. RY*( 4) O 11 0.00103 1.45539 273. RY*( 5) O 11 0.00059 1.32722 274. RY*( 6) O 11 0.00033 0.70690 275. RY*( 7) O 11 0.00028 1.98739 276. RY*( 8) O 11 0.00013 4.01017 277. RY*( 9) O 11 0.00007 1.90607 278. RY*( 10) O 11 0.00005 2.73684 279. RY*( 11) O 11 0.00005 3.51864 280. RY*( 12) O 11 0.00003 4.20940 281. RY*( 13) O 11 0.00002 3.72999 282. RY*( 14) O 11 0.00003 3.46255 283. RY*( 15) O 11 0.00000 2.91657 284. RY*( 16) O 11 0.00000 6.78021 285. RY*( 17) O 11 0.00000 4.91528 286. RY*( 18) O 11 0.00000 6.74029 287. RY*( 19) O 11 0.00000 2.21503 288. RY*( 20) O 11 0.00000 6.72387 289. RY*( 21) O 11 0.00000 48.95453 290. RY*( 22) O 11 0.00000 6.10806 291. RY*( 1) C 12 0.00277 1.13057 292. RY*( 2) C 12 0.00225 1.07124 293. RY*( 3) C 12 0.00179 1.19845 294. RY*( 4) C 12 0.00149 1.33935 295. RY*( 5) C 12 0.00128 0.96870 296. RY*( 6) C 12 0.00037 1.70694 297. RY*( 7) C 12 0.00028 1.68336 298. RY*( 8) C 12 0.00018 1.31820 299. RY*( 9) C 12 0.00018 2.14936 300. RY*( 10) C 12 0.00013 1.44165 301. RY*( 11) C 12 0.00010 1.65529 302. RY*( 12) C 12 0.00006 1.77529 303. RY*( 13) C 12 0.00004 2.48960 304. RY*( 14) C 12 0.00003 3.48665 305. RY*( 15) C 12 0.00003 3.34267 306. RY*( 16) C 12 0.00000 2.00713 307. RY*( 17) C 12 0.00001 1.69712 308. RY*( 18) C 12 0.00001 3.18751 309. RY*( 19) C 12 0.00000 21.21584 310. RY*( 20) C 12 0.00000 2.98459 311. RY*( 21) C 12 0.00000 2.42654 312. RY*( 22) C 12 0.00000 3.03275 313. RY*( 1) C 13 0.00337 0.87478 314. RY*( 2) C 13 0.00297 0.96893 315. RY*( 3) C 13 0.00193 0.90091 316. RY*( 4) C 13 0.00043 1.41084 317. RY*( 5) C 13 0.00026 1.56808 318. RY*( 6) C 13 0.00025 2.18641 319. RY*( 7) C 13 0.00023 2.79776 320. RY*( 8) C 13 0.00009 2.98812 321. RY*( 9) C 13 0.00006 1.48060 322. RY*( 10) C 13 0.00006 1.29087 323. RY*( 11) C 13 0.00003 1.66920 324. RY*( 12) C 13 0.00004 1.54483 325. RY*( 13) C 13 0.00003 3.60128 326. RY*( 14) C 13 0.00002 1.07280 327. RY*( 15) C 13 0.00000 22.06629 328. RY*( 16) C 13 0.00001 1.08368 329. RY*( 17) C 13 0.00000 2.17753 330. RY*( 18) C 13 0.00000 2.13258 331. RY*( 19) C 13 0.00001 2.31624 332. RY*( 20) C 13 0.00001 3.48480 333. RY*( 21) C 13 0.00001 1.68694 334. RY*( 22) C 13 0.00000 3.16369 335. RY*( 1) C 14 0.00277 1.13056 336. RY*( 2) C 14 0.00225 1.07124 337. RY*( 3) C 14 0.00179 1.19845 338. RY*( 4) C 14 0.00149 1.33933 339. RY*( 5) C 14 0.00128 0.96870 340. RY*( 6) C 14 0.00037 1.70694 341. RY*( 7) C 14 0.00028 1.68332 342. RY*( 8) C 14 0.00018 1.31816 343. RY*( 9) C 14 0.00018 2.14936 344. RY*( 10) C 14 0.00013 1.44165 345. RY*( 11) C 14 0.00010 1.65518 346. RY*( 12) C 14 0.00006 1.77526 347. RY*( 13) C 14 0.00004 2.48960 348. RY*( 14) C 14 0.00003 3.48663 349. RY*( 15) C 14 0.00003 3.34266 350. RY*( 16) C 14 0.00000 2.00713 351. RY*( 17) C 14 0.00001 1.69661 352. RY*( 18) C 14 0.00001 3.18749 353. RY*( 19) C 14 0.00000 21.21582 354. RY*( 20) C 14 0.00000 2.98455 355. RY*( 21) C 14 0.00000 2.42651 356. RY*( 22) C 14 0.00000 3.03274 357. RY*( 1) O 15 0.00588 0.70798 358. RY*( 2) O 15 0.00361 0.81206 359. RY*( 3) O 15 0.00202 1.07593 360. RY*( 4) O 15 0.00103 1.45539 361. RY*( 5) O 15 0.00059 1.32721 362. RY*( 6) O 15 0.00033 0.70690 363. RY*( 7) O 15 0.00028 1.98739 364. RY*( 8) O 15 0.00013 4.01017 365. RY*( 9) O 15 0.00007 1.90607 366. RY*( 10) O 15 0.00005 2.73685 367. RY*( 11) O 15 0.00005 3.51863 368. RY*( 12) O 15 0.00003 4.20939 369. RY*( 13) O 15 0.00002 3.72998 370. RY*( 14) O 15 0.00003 3.46255 371. RY*( 15) O 15 0.00000 2.91657 372. RY*( 16) O 15 0.00000 6.78021 373. RY*( 17) O 15 0.00000 4.91518 374. RY*( 18) O 15 0.00000 6.74032 375. RY*( 19) O 15 0.00000 2.21502 376. RY*( 20) O 15 0.00000 6.72387 377. RY*( 21) O 15 0.00000 48.95453 378. RY*( 22) O 15 0.00000 6.10806 379. RY*( 1) C 16 0.00681 1.30838 380. RY*( 2) C 16 0.00374 1.64222 381. RY*( 3) C 16 0.00156 1.93067 382. RY*( 4) C 16 0.00143 1.86561 383. RY*( 5) C 16 0.00080 2.27974 384. RY*( 6) C 16 0.00063 3.21847 385. RY*( 7) C 16 0.00053 2.72266 386. RY*( 8) C 16 0.00040 2.04250 387. RY*( 9) C 16 0.00034 0.79401 388. RY*( 10) C 16 0.00018 1.24978 389. RY*( 11) C 16 0.00013 2.55711 390. RY*( 12) C 16 0.00011 3.70554 391. RY*( 13) C 16 0.00006 2.49362 392. RY*( 14) C 16 0.00002 2.78848 393. RY*( 15) C 16 0.00001 4.15413 394. RY*( 16) C 16 0.00002 4.64076 395. RY*( 17) C 16 0.00002 3.53501 396. RY*( 18) C 16 0.00002 6.80736 397. RY*( 19) C 16 0.00000 8.51334 398. RY*( 20) C 16 0.00000 1.63594 399. RY*( 21) C 16 0.00001 2.82018 400. RY*( 22) C 16 0.00000 1.76205 401. RY*( 1) C 17 0.00515 1.24426 402. RY*( 2) C 17 0.00147 0.37462 403. RY*( 3) C 17 0.00138 1.55024 404. RY*( 4) C 17 0.00090 1.79466 405. RY*( 5) C 17 0.00042 2.07387 406. RY*( 6) C 17 0.00027 2.11411 407. RY*( 7) C 17 0.00027 0.95043 408. RY*( 8) C 17 0.00018 0.73189 409. RY*( 9) C 17 0.00013 1.98958 410. RY*( 10) C 17 0.00010 2.77588 411. RY*( 11) C 17 0.00007 5.45641 412. RY*( 12) C 17 0.00005 1.07142 413. RY*( 13) C 17 0.00005 3.69964 414. RY*( 14) C 17 0.00003 1.93129 415. RY*( 15) C 17 0.00002 1.67907 416. RY*( 16) C 17 0.00002 2.69645 417. RY*( 17) C 17 0.00000 18.15324 418. RY*( 18) C 17 0.00000 2.68871 419. RY*( 19) C 17 0.00000 2.68051 420. RY*( 20) C 17 0.00000 3.36625 421. RY*( 21) C 17 0.00001 1.76862 422. RY*( 22) C 17 0.00001 2.83891 423. RY*( 1) C 18 0.00671 1.23494 424. RY*( 2) C 18 0.00327 1.05472 425. RY*( 3) C 18 0.00085 0.88896 426. RY*( 4) C 18 0.00056 1.99495 427. RY*( 5) C 18 0.00049 1.83643 428. RY*( 6) C 18 0.00044 2.47514 429. RY*( 7) C 18 0.00032 2.20415 430. RY*( 8) C 18 0.00024 1.15762 431. RY*( 9) C 18 0.00014 2.08357 432. RY*( 10) C 18 0.00014 0.91179 433. RY*( 11) C 18 0.00008 4.55957 434. RY*( 12) C 18 0.00005 2.87517 435. RY*( 13) C 18 0.00001 18.82659 436. RY*( 14) C 18 0.00001 0.85636 437. RY*( 15) C 18 0.00001 2.73891 438. RY*( 16) C 18 0.00002 1.20912 439. RY*( 17) C 18 0.00001 2.04857 440. RY*( 18) C 18 0.00000 3.24955 441. RY*( 19) C 18 0.00000 3.53712 442. RY*( 20) C 18 0.00001 2.83766 443. RY*( 21) C 18 0.00001 3.40977 444. RY*( 1) C 19 0.00719 1.37971 445. RY*( 2) C 19 0.00499 1.24755 446. RY*( 3) C 19 0.00116 1.31927 447. RY*( 4) C 19 0.00112 0.67536 448. RY*( 5) C 19 0.00067 2.13246 449. RY*( 6) C 19 0.00050 2.80114 450. RY*( 7) C 19 0.00040 2.83540 451. RY*( 8) C 19 0.00027 2.26748 452. RY*( 9) C 19 0.00027 1.87732 453. RY*( 10) C 19 0.00018 2.22134 454. RY*( 11) C 19 0.00012 2.16336 455. RY*( 12) C 19 0.00006 1.47612 456. RY*( 13) C 19 0.00006 3.26597 457. RY*( 14) C 19 0.00006 2.78254 458. RY*( 15) C 19 0.00004 3.36953 459. RY*( 16) C 19 0.00002 2.57939 460. RY*( 17) C 19 0.00000 0.44564 461. RY*( 18) C 19 0.00000 2.80731 462. RY*( 19) C 19 0.00000 2.55691 463. RY*( 20) C 19 0.00000 3.53668 464. RY*( 21) C 19 0.00000 18.83305 465. RY*( 22) C 19 0.00001 1.94311 466. RY*( 1) C 20 0.00533 1.32276 467. RY*( 2) C 20 0.00170 1.48583 468. RY*( 3) C 20 0.00084 0.54868 469. RY*( 4) C 20 0.00072 2.11997 470. RY*( 5) C 20 0.00058 2.18458 471. RY*( 6) C 20 0.00038 2.24335 472. RY*( 7) C 20 0.00025 1.68092 473. RY*( 8) C 20 0.00015 1.78195 474. RY*( 9) C 20 0.00015 3.10473 475. RY*( 10) C 20 0.00013 1.11653 476. RY*( 11) C 20 0.00008 2.12596 477. RY*( 12) C 20 0.00004 3.29323 478. RY*( 13) C 20 0.00005 1.77729 479. RY*( 14) C 20 0.00003 2.97024 480. RY*( 15) C 20 0.00003 0.75643 481. RY*( 16) C 20 0.00001 2.94540 482. RY*( 17) C 20 0.00001 2.21479 483. RY*( 18) C 20 0.00002 1.81349 484. RY*( 19) C 20 0.00000 18.30252 485. RY*( 20) C 20 0.00000 3.48718 486. RY*( 21) C 20 0.00000 2.78996 487. RY*( 22) C 20 0.00000 3.22649 488. RY*( 1) C 21 0.00609 1.31752 489. RY*( 2) C 21 0.00285 1.14445 490. RY*( 3) C 21 0.00100 1.99027 491. RY*( 4) C 21 0.00093 0.46791 492. RY*( 5) C 21 0.00037 2.59035 493. RY*( 6) C 21 0.00035 2.32947 494. RY*( 7) C 21 0.00016 0.98130 495. RY*( 8) C 21 0.00016 2.20505 496. RY*( 9) C 21 0.00013 1.94307 497. RY*( 10) C 21 0.00009 2.27959 498. RY*( 11) C 21 0.00005 3.37372 499. RY*( 12) C 21 0.00003 1.80699 500. RY*( 13) C 21 0.00001 1.72958 501. RY*( 14) C 21 0.00002 2.61094 502. RY*( 15) C 21 0.00002 0.88806 503. RY*( 16) C 21 0.00002 2.53823 504. RY*( 17) C 21 0.00002 2.57552 505. RY*( 18) C 21 0.00000 19.13048 506. RY*( 19) C 21 0.00001 1.77111 507. RY*( 20) C 21 0.00000 3.41541 508. RY*( 21) C 21 0.00000 3.26618 509. RY*( 22) C 21 0.00000 2.45616 510. RY*( 1) H 22 0.00086 1.44801 511. RY*( 2) H 22 0.00022 1.94776 512. RY*( 3) H 22 0.00013 1.89286 513. RY*( 4) H 22 0.00004 2.65385 514. RY*( 5) H 22 0.00005 2.60432 515. RY*( 1) H 23 0.00056 1.27877 516. RY*( 2) H 23 0.00021 1.91450 517. RY*( 3) H 23 0.00017 1.98579 518. RY*( 4) H 23 0.00006 2.69767 519. RY*( 5) H 23 0.00004 2.62625 520. RY*( 1) C 24 0.01594 1.01012 521. RY*( 2) C 24 0.00399 1.77797 522. RY*( 3) C 24 0.00193 2.13303 523. RY*( 4) C 24 0.00142 1.77798 524. RY*( 5) C 24 0.00073 1.60632 525. RY*( 6) C 24 0.00068 1.73574 526. RY*( 7) C 24 0.00033 2.40865 527. RY*( 8) C 24 0.00021 1.52937 528. RY*( 9) C 24 0.00013 4.81192 529. RY*( 10) C 24 0.00006 2.37357 530. RY*( 11) C 24 0.00006 1.59463 531. RY*( 12) C 24 0.00003 5.50218 532. RY*( 13) C 24 0.00000 0.43755 533. RY*( 14) C 24 0.00000 3.05726 534. RY*( 15) C 24 0.00001 3.81328 535. RY*( 16) C 24 0.00000 2.90336 536. RY*( 17) C 24 0.00000 2.72557 537. RY*( 18) C 24 0.00001 3.12113 538. RY*( 19) C 24 0.00000 12.70291 539. RY*( 20) C 24 0.00000 3.57978 540. RY*( 21) C 24 0.00000 2.48783 541. RY*( 22) C 24 0.00001 2.89219 542. RY*( 1) C 25 0.00231 0.84657 543. RY*( 2) C 25 0.00111 0.88457 544. RY*( 3) C 25 0.00057 0.98295 545. RY*( 4) C 25 0.00035 0.90797 546. RY*( 5) C 25 0.00018 1.49303 547. RY*( 6) C 25 0.00019 1.10141 548. RY*( 7) C 25 0.00014 1.76034 549. RY*( 8) C 25 0.00006 2.28856 550. RY*( 9) C 25 0.00002 0.98607 551. RY*( 10) C 25 0.00003 0.73965 552. RY*( 11) C 25 0.00000 0.49460 553. RY*( 12) C 25 0.00001 2.17209 554. RY*( 13) C 25 0.00000 2.98475 555. RY*( 14) C 25 0.00000 3.04934 556. RY*( 15) C 25 0.00000 22.86331 557. RY*( 16) C 25 0.00000 2.99183 558. RY*( 17) C 25 0.00001 0.77126 559. RY*( 18) C 25 0.00000 3.56768 560. RY*( 19) C 25 0.00000 1.72196 561. RY*( 20) C 25 0.00000 3.58398 562. RY*( 21) C 25 0.00001 0.79042 563. RY*( 22) C 25 0.00000 3.30934 564. RY*( 1) H 26 0.00145 0.98297 565. RY*( 2) H 26 0.00012 2.10582 566. RY*( 3) H 26 0.00011 1.89652 567. RY*( 4) H 26 0.00009 2.22627 568. RY*( 5) H 26 0.00003 2.33577 569. RY*( 1) H 27 0.00090 0.74774 570. RY*( 2) H 27 0.00013 2.00993 571. RY*( 3) H 27 0.00012 1.98901 572. RY*( 4) H 27 0.00007 2.20958 573. RY*( 5) H 27 0.00003 2.60239 574. RY*( 1) H 28 0.00090 0.74774 575. RY*( 2) H 28 0.00013 2.00993 576. RY*( 3) H 28 0.00012 1.98901 577. RY*( 4) H 28 0.00007 2.20958 578. RY*( 5) H 28 0.00003 2.60239 579. RY*( 1) O 29 0.00472 0.89149 580. RY*( 2) O 29 0.00087 0.79451 581. RY*( 3) O 29 0.00055 1.36096 582. RY*( 4) O 29 0.00024 1.15434 583. RY*( 5) O 29 0.00014 2.42752 584. RY*( 6) O 29 0.00010 1.44266 585. RY*( 7) O 29 0.00008 1.88952 586. RY*( 8) O 29 0.00003 2.86015 587. RY*( 9) O 29 0.00002 1.24631 588. RY*( 10) O 29 0.00001 1.21717 589. RY*( 11) O 29 0.00001 2.32691 590. RY*( 12) O 29 0.00000 3.91699 591. RY*( 13) O 29 0.00000 49.50208 592. RY*( 14) O 29 0.00000 6.64091 593. RY*( 15) O 29 0.00000 1.59095 594. RY*( 16) O 29 0.00000 6.70350 595. RY*( 17) O 29 0.00000 1.13731 596. RY*( 18) O 29 0.00000 6.22646 597. RY*( 19) O 29 0.00000 4.97757 598. RY*( 20) O 29 0.00000 6.74591 599. RY*( 21) O 29 0.00000 4.94604 600. RY*( 22) O 29 0.00000 6.86767 601. RY*( 1) H 30 0.00113 1.56036 602. RY*( 2) H 30 0.00018 1.92993 603. RY*( 3) H 30 0.00016 1.97233 604. RY*( 4) H 30 0.00005 2.59412 605. RY*( 5) H 30 0.00005 2.57331 606. RY*( 1) H 31 0.00078 1.24209 607. RY*( 2) H 31 0.00025 1.94674 608. RY*( 3) H 31 0.00016 1.83671 609. RY*( 4) H 31 0.00006 2.85339 610. RY*( 5) H 31 0.00004 2.61670 611. RY*( 1) H 32 0.00184 0.71148 612. RY*( 2) H 32 0.00032 2.21534 613. RY*( 3) H 32 0.00010 2.27435 614. RY*( 4) H 32 0.00007 2.14232 615. RY*( 5) H 32 0.00005 2.94748 616. RY*( 1) H 33 0.00184 0.71148 617. RY*( 2) H 33 0.00032 2.21534 618. RY*( 3) H 33 0.00010 2.27435 619. RY*( 4) H 33 0.00007 2.14232 620. RY*( 5) H 33 0.00005 2.94748 621. RY*( 1) H 34 0.00142 1.28468 622. RY*( 2) H 34 0.00035 1.70994 623. RY*( 3) H 34 0.00015 2.26704 624. RY*( 4) H 34 0.00005 2.40622 625. RY*( 5) H 34 0.00004 2.52818 626. RY*( 1) H 35 0.00142 1.28468 627. RY*( 2) H 35 0.00035 1.70993 628. RY*( 3) H 35 0.00015 2.26704 629. RY*( 4) H 35 0.00005 2.40622 630. RY*( 5) H 35 0.00004 2.52818 631. RY*( 1) H 36 0.00184 0.71150 632. RY*( 2) H 36 0.00032 2.21535 633. RY*( 3) H 36 0.00010 2.27435 634. RY*( 4) H 36 0.00007 2.14233 635. RY*( 5) H 36 0.00005 2.94748 636. RY*( 1) H 37 0.00184 0.71150 637. RY*( 2) H 37 0.00032 2.21535 638. RY*( 3) H 37 0.00010 2.27435 639. RY*( 4) H 37 0.00007 2.14232 640. RY*( 5) H 37 0.00005 2.94748 641. RY*( 1) H 38 0.00086 1.44806 642. RY*( 2) H 38 0.00022 1.94776 643. RY*( 3) H 38 0.00013 1.89302 644. RY*( 4) H 38 0.00004 2.65382 645. RY*( 5) H 38 0.00005 2.60433 646. RY*( 1) H 39 0.00056 1.27772 647. RY*( 2) H 39 0.00021 1.91451 648. RY*( 3) H 39 0.00017 1.98717 649. RY*( 4) H 39 0.00006 2.69759 650. RY*( 5) H 39 0.00004 2.62730 651. RY*( 1) O 40 0.00472 0.89146 652. RY*( 2) O 40 0.00087 0.79464 653. RY*( 3) O 40 0.00055 1.36025 654. RY*( 4) O 40 0.00024 1.15427 655. RY*( 5) O 40 0.00014 2.42745 656. RY*( 6) O 40 0.00010 1.44306 657. RY*( 7) O 40 0.00008 1.88977 658. RY*( 8) O 40 0.00003 2.86013 659. RY*( 9) O 40 0.00002 1.24737 660. RY*( 10) O 40 0.00001 1.21777 661. RY*( 11) O 40 0.00001 2.32806 662. RY*( 12) O 40 0.00000 3.91894 663. RY*( 13) O 40 0.00000 49.50209 664. RY*( 14) O 40 0.00000 6.64093 665. RY*( 15) O 40 0.00000 1.59096 666. RY*( 16) O 40 0.00000 6.70352 667. RY*( 17) O 40 0.00000 1.13789 668. RY*( 18) O 40 0.00000 6.22666 669. RY*( 19) O 40 0.00000 4.97822 670. RY*( 20) O 40 0.00000 6.74591 671. RY*( 21) O 40 0.00000 4.94643 672. RY*( 22) O 40 0.00000 6.86768 673. RY*( 1) H 41 0.00145 0.98653 674. RY*( 2) H 41 0.00012 2.10795 675. RY*( 3) H 41 0.00011 1.94224 676. RY*( 4) H 41 0.00009 2.25830 677. RY*( 5) H 41 0.00003 2.34181 678. RY*( 1) H 42 0.00090 0.74821 679. RY*( 2) H 42 0.00013 2.03026 680. RY*( 3) H 42 0.00012 1.99197 681. RY*( 4) H 42 0.00007 2.21010 682. RY*( 5) H 42 0.00003 2.61249 683. RY*( 1) H 43 0.00090 0.74656 684. RY*( 2) H 43 0.00013 1.23584 685. RY*( 3) H 43 0.00012 0.60193 686. RY*( 4) H 43 0.00007 1.88730 687. RY*( 5) H 43 0.00003 2.67311 688. BD*( 1) C 1 - C 2 0.05407 0.37736 689. BD*( 1) C 1 - H 41 0.00404 0.40329 690. BD*( 1) C 1 - H 42 0.00590 0.38168 691. BD*( 1) C 1 - H 43 0.00590 0.37363 692. BD*( 1) C 2 - C 3 0.06742 0.43775 693. BD*( 1) C 2 - O 40 0.01130 0.61086 694. BD*( 2) C 2 - O 40 0.14812 0.01593 697(v),652(g),690(v),691(v) 116(g) 695. BD*( 1) C 3 - C 4 0.02336 0.55383 696. BD*( 1) C 3 - C 8 0.02312 0.54943 697. BD*( 2) C 3 - C 8 0.37041 0.02385 699(v),694(v),704(v),240(g) 131(g),152(v) 698. BD*( 1) C 4 - C 5 0.01306 0.57608 699. BD*( 2) C 4 - C 5 0.30356 0.01815 697(v),704(v),175(g),152(g) 694(r) 700. BD*( 1) C 4 - H 39 0.01385 0.42466 701. BD*( 1) C 5 - C 6 0.02302 0.54160 702. BD*( 1) C 5 - H 38 0.01324 0.42342 703. BD*( 1) C 6 - C 7 0.03006 0.53840 704. BD*( 2) C 6 - C 7 0.39316 0.00663 699(v),697(v),217(g),175(v) 705. BD*( 1) C 6 - O 11 0.02961 0.34927 706. BD*( 1) C 7 - C 8 0.01398 0.56915 707. BD*( 1) C 7 - H 10 0.01462 0.42116 708. BD*( 1) C 8 - H 9 0.01526 0.44034 709. BD*( 1) O 11 - C 12 0.02088 0.25683 710. BD*( 1) C 12 - C 13 0.01103 0.37018 711. BD*( 1) C 12 - H 36 0.02621 0.35531 712. BD*( 1) C 12 - H 37 0.02621 0.35237 713. BD*( 1) C 13 - C 14 0.01103 0.36392 714. BD*( 1) C 13 - H 34 0.01519 0.37702 715. BD*( 1) C 13 - H 35 0.01519 0.37703 716. BD*( 1) C 14 - O 15 0.02088 0.25673 717. BD*( 1) C 14 - H 32 0.02621 0.35248 718. BD*( 1) C 14 - H 33 0.02621 0.35237 719. BD*( 1) O 15 - C 16 0.02961 0.34926 720. BD*( 1) C 16 - C 17 0.03006 0.53773 721. BD*( 2) C 16 - C 17 0.39316 0.00670 726(v),731(v),402(g),491(v) 722. BD*( 1) C 16 - C 21 0.02302 0.54160 723. BD*( 1) C 17 - C 18 0.01398 0.56837 724. BD*( 1) C 17 - H 31 0.01462 0.43325 725. BD*( 1) C 18 - C 19 0.02312 0.72445 726. BD*( 2) C 18 - C 19 0.37041 0.05295 736(v),731(v),721(v),737(r) 739(r),741(r),425(g),447(g) 687(r),468(v),686(r),740(r) 727. BD*( 1) C 18 - H 30 0.01526 0.49253 728. BD*( 1) C 19 - C 20 0.02336 0.55384 729. BD*( 1) C 19 - C 24 0.06742 0.43941 730. BD*( 1) C 20 - C 21 0.01306 0.57739 731. BD*( 2) C 20 - C 21 0.30356 0.06478 726(v),721(v),736(r),737(r) 739(r),491(g),687(r),468(g) 727(r),100(r),686(r),96(r) 741(r),725(v) 732. BD*( 1) C 20 - H 23 0.01385 0.43458 733. BD*( 1) C 21 - H 22 0.01324 0.42973 734. BD*( 1) C 24 - C 25 0.05407 0.37741 735. BD*( 1) C 24 - O 29 0.01130 0.62432 736. BD*( 2) C 24 - O 29 0.14812 0.04167 726(v),731(r),739(v),737(v) 741(r),580(g),530(g) 737. BD*( 1) C 25 - H 26 0.00404 1.28674 738. BD*( 1) C 25 - H 27 0.00590 1.31641 739. BD*( 1) C 25 - H 28 0.00590 1.23511 ------------------------------- Total Lewis 162.31827 ( 97.7821%) Valence non-Lewis 3.35317 ( 2.0200%) Rydberg non-Lewis 0.32856 ( 0.1979%) ------------------------------- Total unit 1 166.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C19H20O4\CESCHWARZ\09-Oct -2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C19H20O4\\0,1\C\C,1,1.517057286\C,2,1.491590374,1,118.90749 19\C,3,1.402057265,2,123.0380009,1,0.,0\C,4,1.382201279,3,121.0541363, 2,180.,0\C,5,1.39853574,4,120.0377889,3,0.,0\C,6,1.398577388,5,119.724 1557,4,0.,0\C,7,1.386739714,6,119.493463,5,0.,0\H,8,1.082615513,7,120. 2729389,6,180.,0\H,7,1.080806641,6,121.0839097,5,180.,0\O,6,1.35919624 5,5,115.7047933,4,180.,0\C,11,1.427099554,6,119.0605052,5,180.,0\C,12, 1.519431654,11,107.2793705,6,180.,0\C,13,1.519431654,12,111.6462497,11 ,180.,0\O,14,1.427099554,13,107.2793705,12,180.,0\C,15,1.359196245,14, 119.0605052,13,180.,0\C,16,1.398577388,15,124.5710509,14,0.,0\C,17,1.3 86739714,16,119.493463,15,180.,0\C,18,1.396524623,17,121.5206079,16,0. ,0\C,19,1.402057265,18,118.1698481,17,0.,0\C,16,1.39853574,17,119.7241 557,18,0.,0\H,21,1.082624103,16,118.6654434,17,180.,0\H,20,1.08242418, 21,118.5992309,16,180.,0\C,19,1.491590374,20,123.0380009,21,180.,0\C,2 4,1.517057286,19,118.9074919,20,0.,0\H,25,1.087782617,24,108.6759621,1 9,180.,0\H,25,1.093152548,24,110.9906078,19,-59.70020524,0\H,25,1.0931 52548,24,110.9906078,19,59.70020524,0\O,24,1.217690756,25,120.233324,2 6,0.,0\H,18,1.082615513,19,118.2064533,20,180.,0\H,17,1.080806641,16,1 21.0839097,21,180.,0\H,14,1.096074205,13,111.0190776,12,-60.21151989,0 \H,14,1.096074205,13,111.0190776,12,60.21151989,0\H,13,1.092267737,12, 109.4313291,11,-58.69882202,0\H,13,1.092267737,12,109.4313291,11,58.69 882202,0\H,12,1.096074205,13,111.0190776,14,60.21151989,0\H,12,1.09607 4205,13,111.0190776,14,-60.21151989,0\H,5,1.082624103,4,121.2967677,3, 180.,0\H,4,1.08242418,3,120.3466328,8,180.,0\O,2,1.217690756,1,120.233 324,3,180.,0\H,1,1.087782617,2,108.6759621,3,180.,0\H,1,1.093152548,2, 110.9906078,3,-59.70020524,0\H,1,1.093152548,2,110.9906078,3,59.700205 24,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1037.271978\RMSD=2.008e- 09\Dipole=1.2898419,0.,-1.1230578\Quadrupole=-3.3031126,9.444408,-6.14 12954,0.,-10.2160974,0.\PG=C02V [C2(C1),SGV(C18H10O4),SGV'(H2),X(H8)]\ \@ The archive entry for this job was punched. A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 41 minutes 20.6 seconds. Elapsed time: 0 days 0 hours 6 minutes 54.2 seconds. File lengths (MBytes): RWF= 292 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 9 21:15:34 2019.