Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385364/Gau-240091.inp" -scrdir="/scratch/webmo-1704971/385364/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 240093. 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 1-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------ C19H22O3 diphenylhydroxyacetal ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 1 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 1 D22 0 C 1 B25 2 A24 3 D23 0 C 26 B26 1 A25 2 D24 0 C 27 B27 26 A26 1 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 29 B30 28 A29 27 D28 0 H 29 B31 28 A30 27 D29 0 O 28 B32 27 A31 26 D30 0 C 33 B33 28 A32 27 D31 0 C 34 B34 33 A33 28 D32 0 O 28 B35 27 A34 26 D33 0 H 35 B36 36 A35 28 D34 0 H 35 B37 36 A36 28 D35 0 H 34 B38 35 A37 36 D36 0 H 34 B39 35 A38 36 D37 0 H 27 B40 26 A39 1 D38 0 H 27 B41 26 A40 1 D39 0 H 26 B42 1 A41 2 D40 0 H 26 B43 1 A42 2 D41 0 Variables: B1 1.44039 B2 0.96439 B3 1.53968 B4 1.39467 B5 1.39435 B6 1.38786 B7 1.39307 B8 1.3876 B9 1.08275 B10 1.08384 B11 1.08355 B12 1.08386 B13 1.08162 B14 1.53322 B15 1.39392 B16 1.39333 B17 1.38901 B18 1.39216 B19 1.38884 B20 1.08381 B21 1.08376 B22 1.08358 B23 1.08399 B24 1.0807 B25 1.54653 B26 1.52693 B27 1.52704 B28 1.52565 B29 1.0909 B30 1.0912 B31 1.09103 B32 1.44241 B33 1.42627 B34 1.52414 B35 1.42886 B36 1.08968 B37 1.09633 B38 1.09579 B39 1.09142 B40 1.09252 B41 1.0915 B42 1.09439 B43 1.09067 A1 107.61344 A2 108.27684 A3 123.54577 A4 120.8587 A5 120.33891 A6 119.33445 A7 120.22914 A8 119.89959 A9 120.06347 A10 120.33929 A11 119.5348 A12 120.49866 A13 106.58842 A14 121.62131 A15 120.5433 A16 120.46469 A17 119.3309 A18 120.18264 A19 119.19301 A20 120.13676 A21 120.38704 A22 119.4834 A23 119.36238 A24 108.9085 A25 113.71778 A26 113.96291 A27 111.78873 A28 110.43586 A29 110.29686 A30 110.05017 A31 110.68255 A32 109.17682 A33 103.47016 A34 109.14112 A35 108.29106 A36 111.0693 A37 111.48915 A38 113.44999 A39 110.29806 A40 109.92435 A41 107.95013 A42 109.69241 D1 55.10058 D2 -133.05854 D3 179.9584 D4 -0.03752 D5 0.06551 D6 0.05915 D7 179.8847 D8 179.82719 D9 -179.95873 D10 -179.91878 D11 0.06843 D12 172.95518 D13 4.80024 D14 179.15313 D15 -0.09577 D16 0.18118 D17 -0.00804 D18 178.99462 D19 179.66154 D20 179.99285 D21 179.94083 D22 -0.83706 D23 -67.64224 D24 -56.59097 D25 173.2194 D26 -178.89869 D27 -177.18829 D28 -56.86024 D29 63.367 D30 -57.83676 D31 122.15329 D32 16.56076 D33 58.07314 D34 155.35029 D35 -84.818 D36 87.30407 D37 -148.97658 D38 -65.42923 D39 52.22023 D40 64.61387 D41 -178.95544 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.440388 3 1 0 0.919177 0.000000 1.732206 4 6 0 0.836467 -1.199073 -0.482856 5 6 0 1.809336 -1.109239 -1.478130 6 6 0 2.535452 -2.232568 -1.871948 7 6 0 2.300439 -3.463634 -1.275802 8 6 0 1.330771 -3.566122 -0.280871 9 6 0 0.607552 -2.447448 0.107666 10 1 0 -0.146173 -2.533569 0.880216 11 1 0 1.135601 -4.522300 0.190652 12 1 0 2.865166 -4.336439 -1.581365 13 1 0 3.287476 -2.138037 -2.646721 14 1 0 2.016570 -0.163013 -1.959383 15 6 0 -1.458312 -0.180216 -0.437725 16 6 0 -2.500757 -0.208957 0.487198 17 6 0 -3.819771 -0.356355 0.063121 18 6 0 -4.115780 -0.474938 -1.288788 19 6 0 -3.079929 -0.448961 -2.218538 20 6 0 -1.765008 -0.305612 -1.795080 21 1 0 -0.969720 -0.303918 -2.531392 22 1 0 -3.295542 -0.545919 -3.276199 23 1 0 -5.142011 -0.589630 -1.617186 24 1 0 -4.617017 -0.377451 0.797273 25 1 0 -2.277404 -0.115490 1.540432 26 6 0 0.556536 1.353089 -0.501164 27 6 0 -0.206799 2.565035 0.028004 28 6 0 0.432989 3.905001 -0.328388 29 6 0 -0.353785 5.078926 0.246508 30 1 0 0.093399 6.024848 -0.062230 31 1 0 -1.387681 5.048172 -0.101114 32 1 0 -0.345271 5.036869 1.336692 33 8 0 1.784918 3.972590 0.169866 34 6 0 2.674278 4.211187 -0.919336 35 6 0 1.752067 4.699260 -2.030329 36 8 0 0.539242 4.010249 -1.749404 37 1 0 2.079875 4.420329 -3.031400 38 1 0 1.607103 5.785179 -1.989043 39 1 0 3.184028 3.282587 -1.199724 40 1 0 3.417820 4.950319 -0.615982 41 1 0 -1.227746 2.569300 -0.360892 42 1 0 -0.281461 2.511749 1.115644 43 1 0 1.602816 1.424161 -0.188201 44 1 0 0.544921 1.374061 -1.591566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440388 0.000000 3 H 1.960975 0.964388 0.000000 4 C 1.539676 2.415847 2.520141 0.000000 5 C 2.586306 3.608581 3.511275 1.394674 0.000000 6 C 3.862262 4.731220 4.537248 2.425745 1.394347 7 C 4.349305 4.966535 4.790903 2.810733 2.413565 8 C 3.816682 4.177428 4.115715 2.426532 2.774658 9 C 2.524028 2.852239 2.954021 1.399843 2.397882 10 H 2.686097 2.598871 2.877469 2.145793 3.378540 11 H 4.666598 4.827279 4.782721 3.403958 3.858463 12 H 5.432734 6.012060 5.794077 3.894280 3.397095 13 H 4.731155 5.664200 5.418029 3.401678 2.146841 14 H 2.816435 3.956206 3.854694 2.155503 1.081616 15 C 1.533217 2.384630 3.223900 2.511197 3.552893 16 C 2.556327 2.684403 3.645498 3.613640 4.821817 17 C 3.836877 4.076089 5.036910 4.763277 5.884652 18 C 4.338916 4.961211 5.890905 5.069383 5.961979 19 C 3.822230 4.803673 5.639397 4.348956 4.988896 20 C 2.535934 3.698230 4.442971 3.047601 3.677255 21 H 2.727759 4.099727 4.673175 2.874041 3.079132 22 H 4.678900 5.779690 6.568561 5.030196 5.441521 23 H 5.422474 6.011380 6.950114 6.115580 6.972126 24 H 4.700528 4.676849 5.627256 5.661650 6.856456 25 H 2.751879 2.282524 3.204411 3.868337 5.176939 26 C 1.546528 2.431092 2.636342 2.567533 2.930363 27 C 2.573510 2.935472 3.278953 3.939274 4.453485 28 C 3.942632 4.308721 4.442010 5.122326 5.325302 29 C 5.097197 5.229341 5.442722 6.431325 6.778411 30 H 6.025893 6.210103 6.340402 7.274208 7.472912 31 H 5.236404 5.457649 5.845229 6.642336 7.073246 32 H 5.222644 5.049754 5.208196 6.602592 7.095083 33 O 4.358469 4.536698 4.355672 5.298273 5.342422 34 C 5.072576 5.518528 5.276849 5.730529 5.419161 35 C 5.410639 6.099070 6.077287 6.166305 5.834969 36 O 4.408321 5.152441 5.324289 5.369313 5.281655 37 H 5.749310 6.622845 6.601399 6.294348 5.749953 38 H 6.325138 6.914628 6.912975 7.186254 6.916280 39 H 4.727870 5.280493 4.949863 5.109816 4.610361 40 H 6.047031 6.357343 6.021865 6.670542 6.328409 41 H 2.870349 3.369462 3.948625 4.298427 4.899360 42 H 2.762746 2.548247 2.851415 4.192274 4.920432 43 H 2.152365 2.692500 2.486676 2.748721 2.850383 44 H 2.172111 3.373089 3.616016 2.816959 2.788977 6 7 8 9 10 6 C 0.000000 7 C 1.387857 0.000000 8 C 2.400239 1.393071 0.000000 9 C 2.771614 2.410909 1.387601 0.000000 10 H 3.854364 3.391069 2.143748 1.082752 0.000000 11 H 3.384785 2.151303 1.083837 2.142599 2.464447 12 H 2.149285 1.083547 2.153843 3.393808 4.286944 13 H 1.083859 2.147294 3.386054 3.855434 4.938186 14 H 2.135402 3.382597 3.856017 3.387723 4.284893 15 C 4.713734 5.060772 4.389526 3.115379 2.999491 16 C 5.918105 6.062390 5.151804 3.849217 3.332018 17 C 6.903153 6.993201 6.078570 4.896514 4.347783 18 C 6.904218 7.078160 6.343204 5.305728 4.969941 19 C 5.902024 6.239020 5.738076 4.796113 4.749188 20 C 4.713070 5.174033 4.744217 3.719805 3.839482 21 H 4.054724 4.717441 4.582474 3.747951 4.157961 22 H 6.230345 6.620397 6.284615 5.504589 5.580776 23 H 7.855417 7.985393 7.248596 6.283636 5.913907 24 H 7.856463 7.853239 6.834193 5.661852 4.964289 25 H 6.268168 6.332289 5.314408 3.976659 3.290157 26 C 4.318806 5.180935 4.984637 3.849333 4.184271 27 C 5.843522 6.658153 6.328554 5.078829 5.169690 28 C 6.668784 7.660401 7.525021 6.369790 6.576574 29 C 8.142081 9.074011 8.823418 7.588792 7.641647 30 H 8.799069 9.817081 9.672931 8.489583 8.613483 31 H 8.457896 9.350560 9.034841 7.759438 7.745137 32 H 8.452139 9.278117 8.912748 7.644173 7.586800 33 O 6.575430 7.592967 7.565816 6.527399 6.823768 34 C 6.515268 7.692184 7.918281 7.047234 7.528948 35 C 6.977751 8.216013 8.458997 7.546945 8.024238 36 O 6.555351 7.693182 7.757867 6.719764 7.085637 37 H 6.768524 8.080077 8.479973 7.693363 8.283280 38 H 8.072162 9.302149 9.510049 8.554031 8.972636 39 H 5.593699 6.804265 7.154276 6.417227 7.017412 40 H 7.345058 8.513431 8.774841 7.946586 8.423137 41 H 6.285132 7.048506 6.647993 5.362427 5.361848 42 H 6.274492 6.934726 6.441278 5.138093 5.052619 43 H 4.132369 5.055699 4.998551 4.008422 4.456916 44 H 4.128995 5.156050 5.171159 4.182732 4.675135 11 12 13 14 15 11 H 0.000000 12 H 2.483139 0.000000 13 H 4.285552 2.479174 0.000000 14 H 4.939851 4.275570 2.447111 0.000000 15 C 5.096757 6.105289 5.588848 3.793486 0.000000 16 C 5.649422 7.078714 6.859040 5.137519 1.393916 17 C 6.475112 7.951967 7.812208 6.179868 2.420405 18 C 6.793150 7.983132 7.708313 6.176788 2.805942 19 C 6.337742 7.131804 6.601527 5.111088 2.423461 20 C 5.489729 6.142618 5.441569 3.787831 1.397211 21 H 5.443955 5.645363 4.636918 3.043842 2.153478 22 H 6.889535 7.429322 6.802000 5.486269 3.400895 23 H 7.625128 8.840517 8.632135 7.179441 3.889523 24 H 7.116205 8.792870 8.800101 7.186766 3.397285 25 H 5.735023 7.349017 7.251954 5.539780 2.142010 26 C 5.944251 6.234367 4.924368 2.560598 2.532718 27 C 7.215179 7.723819 6.440729 4.041697 3.052800 28 C 8.472453 8.683707 7.073971 4.660108 4.503107 29 C 9.716220 10.116910 8.585692 6.161368 5.417262 30 H 10.601531 10.832670 9.138622 6.751844 6.407154 31 H 9.901819 10.409072 8.943087 6.496040 5.239689 32 H 9.740847 10.328643 8.974614 6.594026 5.621868 33 O 8.519694 8.560006 6.894243 4.657314 5.304102 34 C 8.937191 8.575350 6.608518 4.543996 6.049352 35 C 9.505259 9.115066 7.034632 4.869979 6.054106 36 O 8.770624 8.666335 6.794070 4.432009 4.823973 37 H 9.552166 8.910683 6.679703 4.707468 6.356959 38 H 10.545971 10.207648 8.126102 5.962343 6.883988 39 H 8.188129 7.635240 5.611387 3.716477 5.841487 40 H 9.776998 9.353142 7.374664 5.469405 7.080313 41 H 7.495358 8.119773 6.911675 4.532801 2.760236 42 H 7.234744 8.004549 6.965142 4.678791 3.323343 43 H 5.976806 6.059616 4.644529 2.414000 3.465082 44 H 6.188076 6.163883 4.579279 2.159546 2.785690 16 17 18 19 20 16 C 0.000000 17 C 1.393329 0.000000 18 C 2.415197 1.389007 0.000000 19 C 2.777418 2.400398 1.392156 0.000000 20 C 2.399887 2.770836 2.410629 1.388842 0.000000 21 H 3.385998 3.854483 3.386888 2.138200 1.083809 22 H 3.861138 3.385529 2.151193 1.083760 2.143361 23 H 3.398465 2.150852 1.083581 2.152578 3.393591 24 H 2.145483 1.083986 2.147648 3.385687 3.854790 25 H 1.080705 2.149269 3.393127 3.858122 3.379990 26 C 3.572659 4.732091 5.078640 4.406885 3.132902 27 C 3.628792 4.646430 5.124013 4.731384 3.740623 28 C 5.118270 6.033109 6.387295 5.905103 4.971080 29 C 5.712191 6.448951 6.881508 6.638211 5.928987 30 H 6.774351 7.486545 7.840207 7.525282 6.821376 31 H 5.405780 5.928824 6.273583 6.129084 5.628046 32 H 5.734671 6.540719 7.175647 7.086067 6.353405 33 O 5.996085 7.082633 7.531694 6.994377 5.896269 34 C 6.949603 8.000020 8.258399 7.517699 6.393407 35 C 6.965274 7.809427 7.858361 7.063129 6.121593 36 O 5.660891 6.430667 6.480610 5.762208 4.892680 37 H 7.402230 8.197474 8.086191 7.141029 6.216601 38 H 7.676975 8.448715 8.510630 7.802912 6.964660 39 H 6.881379 7.993115 8.210612 7.362038 6.141872 40 H 7.928725 9.000261 9.308127 8.598904 7.475078 41 H 3.171518 3.931646 4.297571 3.998916 3.257401 42 H 3.566856 4.674769 5.422508 5.264408 4.314017 43 H 4.467947 5.712955 6.125375 5.436815 4.112957 44 H 4.012899 4.978239 5.023207 4.105611 2.863301 21 22 23 24 25 21 H 0.000000 22 H 2.454129 0.000000 23 H 4.280820 2.482676 0.000000 24 H 4.938441 4.285773 2.479970 0.000000 25 H 4.280805 4.941842 4.289677 2.468744 0.000000 26 C 3.032649 5.113273 6.123161 5.607706 3.788939 27 C 3.919623 5.489637 6.083985 5.357240 3.709455 28 C 4.953364 6.511698 7.276216 6.716328 5.196447 29 C 6.088606 7.259634 7.650686 6.946261 5.688278 30 H 6.876065 8.061606 8.577804 7.994761 6.774436 31 H 5.892862 6.709319 6.941058 6.377547 5.490873 32 H 6.623898 7.819871 7.961884 6.917633 5.506491 33 O 5.759630 7.622555 8.484677 7.765389 5.923960 34 C 6.021928 7.988968 9.199413 8.784379 7.020665 35 C 5.717603 7.385286 8.698928 8.621691 7.222796 36 O 4.636864 6.147791 7.311156 7.233567 5.981491 37 H 5.645223 7.322475 8.902546 9.084371 7.775678 38 H 6.634099 8.110210 9.291233 9.191368 7.897119 39 H 5.647122 7.807307 9.191913 8.845349 6.991611 40 H 7.108186 9.074945 10.245201 9.743769 7.921371 41 H 3.610129 4.741243 5.184456 4.638087 3.453247 42 H 4.658600 6.141848 6.380584 5.219759 3.326653 43 H 3.885195 6.116441 7.182621 6.550060 4.518275 44 H 2.448066 4.612317 6.016472 5.951467 4.471430 26 27 28 29 30 26 C 0.000000 27 C 1.526929 0.000000 28 C 2.560736 1.527041 0.000000 29 C 3.907628 2.527647 1.525654 0.000000 30 H 4.715134 3.473985 2.163311 1.090899 0.000000 31 H 4.194480 2.752658 2.161789 1.091204 1.774543 32 H 4.214405 2.800322 2.158543 1.091029 1.767914 33 O 2.970014 2.443005 1.442407 2.409129 2.669619 34 C 3.581678 3.450779 2.338022 3.358769 3.268782 35 C 3.868397 3.553703 2.295085 3.124539 2.895129 36 O 2.935796 2.409232 1.428864 2.433769 2.665322 37 H 4.258006 4.246286 3.206879 4.135352 3.916189 38 H 4.791753 4.210469 2.769727 3.056398 2.461981 39 H 3.333866 3.676943 2.952092 4.223096 4.285543 40 H 4.597846 4.386589 3.175629 3.871103 3.537376 41 H 2.163910 1.092515 2.131476 2.725980 3.711527 42 H 2.158426 1.091501 2.129980 2.711277 3.724214 43 H 1.094394 2.150127 2.746400 4.168281 4.843607 44 H 1.090665 2.146277 2.830866 4.232282 4.916559 31 32 33 34 35 31 H 0.000000 32 H 1.775960 0.000000 33 O 3.360906 2.651769 0.000000 34 C 4.227237 3.858638 1.426271 0.000000 35 C 3.701570 3.981160 2.317322 1.524137 0.000000 36 O 2.739923 3.370505 2.288388 2.299514 1.422884 37 H 4.583089 5.034053 3.245855 2.204058 1.089681 38 H 3.616101 3.928391 2.824533 2.181877 1.096330 39 H 5.022425 4.686883 2.075907 1.095792 2.178848 40 H 4.833995 4.240435 2.059097 1.091419 2.199578 41 H 2.497573 3.122411 3.365571 4.270063 4.025299 42 H 3.022857 2.535579 2.701569 3.970595 4.337924 43 H 4.699374 4.378585 2.579896 3.074101 3.760583 44 H 4.410837 4.773185 3.375290 3.610448 3.564640 36 37 38 39 40 36 O 0.000000 37 H 2.045783 0.000000 38 H 2.085217 1.781246 0.000000 39 H 2.797594 2.422529 3.061484 0.000000 40 H 3.233356 2.811625 2.420947 1.782342 0.000000 41 H 2.669559 4.636623 4.585752 4.547106 5.226433 42 H 3.335799 5.139704 4.890920 4.238483 4.757083 43 H 3.202560 4.157930 4.718212 2.641431 3.988863 44 H 2.640915 3.702560 4.554578 3.280381 4.689876 41 42 43 44 41 H 0.000000 42 H 1.754687 0.000000 43 H 3.058307 2.536407 0.000000 44 H 2.466880 3.050611 1.758148 0.000000 Stoichiometry C19H22O3 Framework group C1[X(C19H22O3)] Deg. of freedom 126 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776287 -0.049069 -0.636005 2 8 0 0.769843 0.076588 -2.070887 3 1 0 0.596903 -0.797589 -2.439602 4 6 0 1.800228 -1.132462 -0.250771 5 6 0 1.534768 -2.154797 0.659986 6 6 0 2.504505 -3.108358 0.967453 7 6 0 3.755123 -3.054861 0.368088 8 6 0 4.032418 -2.038038 -0.542859 9 6 0 3.066737 -1.088638 -0.845409 10 1 0 3.288626 -0.299528 -1.552815 11 1 0 5.006103 -1.983381 -1.015778 12 1 0 4.508486 -3.796259 0.606514 13 1 0 2.274681 -3.894435 1.677392 14 1 0 0.568651 -2.223958 1.141367 15 6 0 1.227595 1.306597 -0.079907 16 6 0 1.446344 2.402232 -0.913414 17 6 0 1.839340 3.628845 -0.382056 18 6 0 2.017157 3.778610 0.987357 19 6 0 1.802376 2.688494 1.826175 20 6 0 1.414125 1.465082 1.295697 21 1 0 1.267254 0.622782 1.961732 22 1 0 1.942620 2.789256 2.896088 23 1 0 2.322924 4.733082 1.399228 24 1 0 2.005647 4.469271 -1.046174 25 1 0 1.308104 2.292861 -1.979646 26 6 0 -0.654668 -0.386316 -0.156025 27 6 0 -1.705118 0.631931 -0.593335 28 6 0 -3.139374 0.223396 -0.264911 29 6 0 -4.148301 1.261514 -0.746571 30 1 0 -5.159696 0.972498 -0.457416 31 1 0 -3.923478 2.237393 -0.313164 32 1 0 -4.113451 1.340480 -1.834180 33 8 0 -3.460443 -1.043776 -0.874605 34 6 0 -3.856035 -1.964956 0.139882 35 6 0 -4.158348 -1.068671 1.334986 36 8 0 -3.256253 0.014972 1.143830 37 1 0 -3.941057 -1.528620 2.298644 38 1 0 -5.198273 -0.721606 1.328606 39 1 0 -3.037707 -2.660708 0.356742 40 1 0 -4.722356 -2.529019 -0.210142 41 1 0 -1.516931 1.598036 -0.119187 42 1 0 -1.643695 0.789998 -1.671582 43 1 0 -0.921257 -1.369855 -0.555123 44 1 0 -0.668224 -0.466179 0.931628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3541224 0.2049216 0.1537489 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 0.8588500000D+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 **** 3 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 **** 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 26 0 S 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 **** 27 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 **** 28 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 **** 29 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 **** 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 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 **** 34 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 **** 35 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 **** 36 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 **** 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 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 **** 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 **** 44 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 770 symmetry adapted cartesian basis functions of A symmetry. There are 726 symmetry adapted basis functions of A symmetry. 726 basis functions, 1100 primitive gaussians, 770 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.0810343779 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 726 RedAO= T EigKep= 1.10D-06 NBF= 726 NBsUse= 722 1.00D-06 EigRej= 8.89D-07 NBFU= 722 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. 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) = -963.212037760 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13557 -19.13011 -19.12812 -10.27599 -10.24476 Alpha occ. eigenvalues -- -10.22717 -10.22551 -10.18471 -10.18014 -10.17719 Alpha occ. eigenvalues -- -10.17664 -10.17582 -10.17526 -10.17283 -10.17122 Alpha occ. eigenvalues -- -10.17020 -10.17004 -10.16922 -10.16838 -10.16601 Alpha occ. eigenvalues -- -10.16275 -10.15942 -1.09178 -1.03348 -0.99754 Alpha occ. eigenvalues -- -0.86680 -0.85652 -0.81628 -0.79202 -0.75339 Alpha occ. eigenvalues -- -0.75004 -0.74537 -0.74319 -0.71700 -0.68009 Alpha occ. eigenvalues -- -0.64022 -0.63378 -0.61165 -0.60458 -0.60108 Alpha occ. eigenvalues -- -0.57632 -0.56902 -0.53293 -0.52029 -0.51714 Alpha occ. eigenvalues -- -0.49997 -0.49537 -0.47996 -0.46635 -0.46315 Alpha occ. eigenvalues -- -0.44970 -0.44835 -0.44359 -0.44021 -0.43211 Alpha occ. eigenvalues -- -0.42749 -0.42443 -0.41959 -0.41900 -0.40369 Alpha occ. eigenvalues -- -0.39350 -0.38254 -0.37512 -0.36765 -0.36296 Alpha occ. eigenvalues -- -0.36190 -0.35547 -0.35102 -0.34631 -0.34488 Alpha occ. eigenvalues -- -0.34318 -0.33739 -0.31945 -0.29535 -0.27826 Alpha occ. eigenvalues -- -0.26266 -0.26038 -0.25705 -0.25331 -0.24208 Alpha virt. eigenvalues -- -0.02417 -0.01906 -0.01216 -0.00541 -0.00454 Alpha virt. eigenvalues -- 0.00619 0.00892 0.01239 0.01638 0.02216 Alpha virt. eigenvalues -- 0.02905 0.03050 0.03593 0.04023 0.04297 Alpha virt. eigenvalues -- 0.04563 0.05052 0.05217 0.05764 0.06083 Alpha virt. eigenvalues -- 0.06676 0.06896 0.07141 0.07651 0.08158 Alpha virt. eigenvalues -- 0.08429 0.08760 0.09087 0.09385 0.09843 Alpha virt. eigenvalues -- 0.10142 0.10741 0.11027 0.11383 0.11724 Alpha virt. eigenvalues -- 0.11924 0.12291 0.12696 0.12958 0.13164 Alpha virt. eigenvalues -- 0.13985 0.14227 0.14356 0.14608 0.15056 Alpha virt. eigenvalues -- 0.15240 0.15366 0.15510 0.15882 0.16151 Alpha virt. eigenvalues -- 0.16205 0.16382 0.16746 0.17467 0.17481 Alpha virt. eigenvalues -- 0.17914 0.18143 0.18172 0.18509 0.18846 Alpha virt. eigenvalues -- 0.19195 0.19307 0.19449 0.19860 0.20179 Alpha virt. eigenvalues -- 0.20245 0.20377 0.20770 0.21160 0.21192 Alpha virt. eigenvalues -- 0.21270 0.21764 0.21849 0.22125 0.22597 Alpha virt. eigenvalues -- 0.22754 0.23175 0.23470 0.23587 0.23838 Alpha virt. eigenvalues -- 0.24280 0.24608 0.24756 0.24928 0.25169 Alpha virt. eigenvalues -- 0.25694 0.26001 0.26075 0.26496 0.26775 Alpha virt. eigenvalues -- 0.27199 0.27377 0.27647 0.27943 0.28386 Alpha virt. eigenvalues -- 0.28570 0.28891 0.29545 0.29726 0.30349 Alpha virt. eigenvalues -- 0.30445 0.30991 0.31261 0.31714 0.32061 Alpha virt. eigenvalues -- 0.32441 0.32491 0.33005 0.33153 0.33173 Alpha virt. eigenvalues -- 0.33980 0.34521 0.34771 0.35128 0.35401 Alpha virt. eigenvalues -- 0.35766 0.36274 0.36909 0.37178 0.37434 Alpha virt. eigenvalues -- 0.37971 0.38355 0.38986 0.40095 0.40708 Alpha virt. eigenvalues -- 0.41398 0.42508 0.42588 0.43087 0.44857 Alpha virt. eigenvalues -- 0.45728 0.46112 0.46736 0.47263 0.47612 Alpha virt. eigenvalues -- 0.48386 0.49066 0.49809 0.50094 0.50577 Alpha virt. eigenvalues -- 0.50819 0.51642 0.51731 0.52204 0.52402 Alpha virt. eigenvalues -- 0.52453 0.52812 0.53907 0.54131 0.54709 Alpha virt. eigenvalues -- 0.55317 0.55678 0.55739 0.56436 0.56839 Alpha virt. eigenvalues -- 0.57546 0.57716 0.58286 0.58823 0.59186 Alpha virt. eigenvalues -- 0.59455 0.60126 0.60623 0.60999 0.61430 Alpha virt. eigenvalues -- 0.61877 0.62509 0.62617 0.63418 0.64035 Alpha virt. eigenvalues -- 0.64627 0.64776 0.64841 0.65263 0.65480 Alpha virt. eigenvalues -- 0.65831 0.66143 0.66370 0.66869 0.67141 Alpha virt. eigenvalues -- 0.67784 0.68275 0.68490 0.68623 0.69259 Alpha virt. eigenvalues -- 0.69816 0.69999 0.70592 0.71150 0.71475 Alpha virt. eigenvalues -- 0.72264 0.72587 0.73181 0.73367 0.73795 Alpha virt. eigenvalues -- 0.74085 0.75046 0.75620 0.75734 0.76225 Alpha virt. eigenvalues -- 0.76671 0.77344 0.77908 0.78147 0.78167 Alpha virt. eigenvalues -- 0.78496 0.79790 0.80090 0.80416 0.80726 Alpha virt. eigenvalues -- 0.81351 0.81511 0.81619 0.82085 0.82549 Alpha virt. eigenvalues -- 0.82767 0.83094 0.83489 0.84502 0.84931 Alpha virt. eigenvalues -- 0.85214 0.85766 0.86625 0.87249 0.87704 Alpha virt. eigenvalues -- 0.87866 0.89402 0.90488 0.90934 0.91482 Alpha virt. eigenvalues -- 0.92279 0.93522 0.93568 0.95151 0.96423 Alpha virt. eigenvalues -- 0.97385 0.97891 0.98691 0.99413 1.00795 Alpha virt. eigenvalues -- 1.01167 1.02070 1.02397 1.03051 1.03854 Alpha virt. eigenvalues -- 1.04125 1.05161 1.05953 1.07072 1.07522 Alpha virt. eigenvalues -- 1.08463 1.09000 1.09624 1.11221 1.11820 Alpha virt. eigenvalues -- 1.12864 1.13532 1.14089 1.15427 1.16196 Alpha virt. eigenvalues -- 1.16859 1.17829 1.18600 1.19114 1.20326 Alpha virt. eigenvalues -- 1.20764 1.20875 1.21738 1.22447 1.23443 Alpha virt. eigenvalues -- 1.23918 1.24419 1.25011 1.25068 1.25905 Alpha virt. eigenvalues -- 1.26320 1.26659 1.27661 1.27735 1.28083 Alpha virt. eigenvalues -- 1.28755 1.29592 1.30252 1.30956 1.31166 Alpha virt. eigenvalues -- 1.31622 1.33294 1.34270 1.34782 1.34845 Alpha virt. eigenvalues -- 1.35453 1.36249 1.36573 1.37101 1.37549 Alpha virt. eigenvalues -- 1.38282 1.38544 1.38649 1.39509 1.40246 Alpha virt. eigenvalues -- 1.40650 1.41519 1.43417 1.44060 1.44777 Alpha virt. eigenvalues -- 1.45810 1.47745 1.48096 1.48304 1.49551 Alpha virt. eigenvalues -- 1.49969 1.50579 1.51010 1.51351 1.51789 Alpha virt. eigenvalues -- 1.53184 1.54453 1.55365 1.57011 1.57549 Alpha virt. eigenvalues -- 1.57798 1.58076 1.58241 1.59300 1.60341 Alpha virt. eigenvalues -- 1.61456 1.62426 1.63101 1.63389 1.64647 Alpha virt. eigenvalues -- 1.66194 1.66500 1.67228 1.68142 1.69271 Alpha virt. eigenvalues -- 1.70929 1.72493 1.73988 1.76471 1.77927 Alpha virt. eigenvalues -- 1.78751 1.79420 1.80343 1.80718 1.81471 Alpha virt. eigenvalues -- 1.82449 1.82589 1.83597 1.84140 1.85441 Alpha virt. eigenvalues -- 1.86499 1.87619 1.88480 1.89128 1.91377 Alpha virt. eigenvalues -- 1.93356 1.94514 1.95491 1.97616 1.98472 Alpha virt. eigenvalues -- 1.99770 2.01177 2.01308 2.02187 2.03531 Alpha virt. eigenvalues -- 2.04273 2.06343 2.10005 2.13404 2.14488 Alpha virt. eigenvalues -- 2.16793 2.17964 2.18890 2.19435 2.21393 Alpha virt. eigenvalues -- 2.22528 2.23223 2.23583 2.24541 2.25045 Alpha virt. eigenvalues -- 2.26305 2.27326 2.27471 2.28702 2.29323 Alpha virt. eigenvalues -- 2.30765 2.32406 2.33893 2.34509 2.34822 Alpha virt. eigenvalues -- 2.36204 2.37315 2.37725 2.38385 2.39319 Alpha virt. eigenvalues -- 2.41402 2.41821 2.42897 2.44288 2.46215 Alpha virt. eigenvalues -- 2.46915 2.47981 2.50063 2.50849 2.52831 Alpha virt. eigenvalues -- 2.53273 2.54244 2.56941 2.58268 2.61713 Alpha virt. eigenvalues -- 2.62749 2.66428 2.67209 2.67529 2.67748 Alpha virt. eigenvalues -- 2.68429 2.68579 2.69182 2.71825 2.73998 Alpha virt. eigenvalues -- 2.75340 2.75558 2.76304 2.77195 2.77408 Alpha virt. eigenvalues -- 2.78221 2.78602 2.78960 2.80739 2.81071 Alpha virt. eigenvalues -- 2.82344 2.84279 2.85090 2.85565 2.85593 Alpha virt. eigenvalues -- 2.86672 2.86774 2.88478 2.89883 2.91745 Alpha virt. eigenvalues -- 2.92524 2.93761 2.94486 2.95100 2.95730 Alpha virt. eigenvalues -- 2.97424 2.98519 2.98989 2.99454 3.01093 Alpha virt. eigenvalues -- 3.03632 3.04958 3.07783 3.08722 3.09305 Alpha virt. eigenvalues -- 3.11470 3.12501 3.13080 3.13830 3.14167 Alpha virt. eigenvalues -- 3.15442 3.16205 3.18423 3.19570 3.21200 Alpha virt. eigenvalues -- 3.22213 3.23177 3.24296 3.24560 3.26044 Alpha virt. eigenvalues -- 3.27266 3.28809 3.29758 3.30978 3.31278 Alpha virt. eigenvalues -- 3.31830 3.32040 3.33440 3.33689 3.34122 Alpha virt. eigenvalues -- 3.34933 3.35623 3.36220 3.36793 3.37245 Alpha virt. eigenvalues -- 3.37630 3.38655 3.39818 3.40429 3.41361 Alpha virt. eigenvalues -- 3.42119 3.42743 3.43628 3.45654 3.46519 Alpha virt. eigenvalues -- 3.47799 3.48428 3.48656 3.50255 3.51286 Alpha virt. eigenvalues -- 3.51553 3.52563 3.52922 3.53601 3.53962 Alpha virt. eigenvalues -- 3.54822 3.56491 3.56531 3.57822 3.58703 Alpha virt. eigenvalues -- 3.59007 3.59483 3.60132 3.60952 3.61456 Alpha virt. eigenvalues -- 3.62340 3.62585 3.63016 3.63698 3.64688 Alpha virt. eigenvalues -- 3.65805 3.66522 3.67167 3.68136 3.69042 Alpha virt. eigenvalues -- 3.69880 3.70463 3.71461 3.72309 3.73299 Alpha virt. eigenvalues -- 3.75235 3.75296 3.76575 3.76881 3.77724 Alpha virt. eigenvalues -- 3.78237 3.78818 3.79570 3.79969 3.81551 Alpha virt. eigenvalues -- 3.82916 3.83829 3.84467 3.85505 3.85951 Alpha virt. eigenvalues -- 3.87515 3.89201 3.90628 3.91073 3.92293 Alpha virt. eigenvalues -- 3.93410 3.93994 3.94330 3.95333 3.95912 Alpha virt. eigenvalues -- 3.97021 3.97204 3.97971 3.99945 4.00769 Alpha virt. eigenvalues -- 4.01319 4.02516 4.05067 4.05098 4.08505 Alpha virt. eigenvalues -- 4.10373 4.12088 4.14795 4.16721 4.18305 Alpha virt. eigenvalues -- 4.19589 4.22768 4.24068 4.25122 4.27376 Alpha virt. eigenvalues -- 4.28981 4.30187 4.33283 4.35012 4.38519 Alpha virt. eigenvalues -- 4.44971 4.49341 4.50355 4.54805 4.55433 Alpha virt. eigenvalues -- 4.57054 4.61718 4.63882 4.67494 4.68972 Alpha virt. eigenvalues -- 4.84831 4.85273 4.88612 4.94519 5.19783 Alpha virt. eigenvalues -- 5.24158 5.25602 5.30769 5.31396 5.45294 Alpha virt. eigenvalues -- 5.53375 5.55559 5.58078 5.82476 5.87794 Alpha virt. eigenvalues -- 6.93864 6.99545 7.09084 7.09885 7.12166 Alpha virt. eigenvalues -- 7.12769 7.14086 7.16471 7.20159 7.23925 Alpha virt. eigenvalues -- 7.24996 7.37268 7.42483 7.52402 7.56477 Alpha virt. eigenvalues -- 23.71198 23.73976 23.84138 23.90621 23.92318 Alpha virt. eigenvalues -- 23.99915 24.01386 24.01749 24.03445 24.06063 Alpha virt. eigenvalues -- 24.07325 24.09325 24.11749 24.12610 24.13835 Alpha virt. eigenvalues -- 24.14516 24.15791 24.20602 24.23989 50.04404 Alpha virt. eigenvalues -- 50.10441 50.11340 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13557 -19.13011 -19.12812 -10.27599 -10.24476 1 1 C 1S 0.00000 0.00000 0.00002 -0.00006 0.56320 2 2S -0.00002 -0.00001 -0.00006 -0.00001 0.46289 3 2PX 0.00005 0.00001 -0.00003 -0.00011 -0.00010 4 2PY 0.00002 0.00001 -0.00000 0.00000 0.00000 5 2PZ -0.00002 -0.00001 0.00004 0.00004 -0.00082 6 3S 0.00014 0.00009 -0.00128 -0.00028 0.02438 7 3PX -0.00037 -0.00013 0.00020 0.00082 0.00169 8 3PY -0.00013 -0.00007 0.00006 0.00001 0.00041 9 3PZ 0.00015 0.00004 -0.00115 -0.00026 0.00139 10 4S 0.00028 -0.00193 0.02074 -0.00209 -0.04507 11 4PX -0.00104 -0.00074 0.00403 -0.00335 0.00342 12 4PY -0.00221 0.00406 0.01258 0.00162 0.00485 13 4PZ -0.00114 0.00111 -0.01549 -0.00112 -0.00498 14 5S -0.00873 -0.00251 -0.01886 0.00015 -0.00587 15 5PX 0.01763 0.00912 -0.00451 0.00654 0.01049 16 5PY -0.00922 -0.00022 -0.01275 0.00636 0.00295 17 5PZ -0.00007 -0.00242 -0.01033 -0.00327 -0.01470 18 6D 0 0.00000 -0.00002 0.00016 0.00002 -0.00005 19 6D+1 -0.00002 0.00001 -0.00001 0.00003 0.00001 20 6D-1 0.00001 0.00000 -0.00008 -0.00002 -0.00012 21 6D+2 0.00002 0.00003 0.00005 -0.00010 -0.00014 22 6D-2 -0.00001 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2S 0.88500 90 2PX 0.23089 91 2PY 0.21977 92 2PZ 0.20329 93 3S 0.77799 94 3PX 0.50264 95 3PY 0.49676 96 3PZ 0.46672 97 4S 0.37520 98 4PX 0.24729 99 4PY 0.24065 100 4PZ 0.29349 101 5S 0.02640 102 5PX -0.07660 103 5PY 0.06057 104 5PZ 0.03403 105 6D 0 0.00199 106 6D+1 0.00268 107 6D-1 0.00306 108 6D+2 0.00372 109 6D-2 0.00368 110 7D 0 0.01516 111 7D+1 0.01667 112 7D-1 0.01391 113 7D+2 0.02596 114 7D-2 0.01266 115 6 C 1S 1.10326 116 2S 0.88514 117 2PX 0.23713 118 2PY 0.21551 119 2PZ 0.20068 120 3S 0.77861 121 3PX 0.51853 122 3PY 0.48206 123 3PZ 0.46025 124 4S 0.37971 125 4PX 0.17757 126 4PY 0.25855 127 4PZ 0.28890 128 5S 0.21868 129 5PX -0.00140 130 5PY 0.07688 131 5PZ -0.01896 132 6D 0 0.00166 133 6D+1 0.00334 134 6D-1 0.00244 135 6D+2 0.00394 136 6D-2 0.00405 137 7D 0 0.00861 138 7D+1 0.01669 139 7D-1 0.00989 140 7D+2 0.01909 141 7D-2 0.01682 142 7 C 1S 1.10326 143 2S 0.88519 144 2PX 0.23329 145 2PY 0.21658 146 2PZ 0.20381 147 3S 0.77895 148 3PX 0.50908 149 3PY 0.48471 150 3PZ 0.46911 151 4S 0.37028 152 4PX 0.20092 153 4PY 0.24608 154 4PZ 0.26483 155 5S 0.01543 156 5PX 0.00069 157 5PY -0.01242 158 5PZ 0.04609 159 6D 0 0.00222 160 6D+1 0.00310 161 6D-1 0.00279 162 6D+2 0.00360 163 6D-2 0.00372 164 7D 0 0.02001 165 7D+1 0.01332 166 7D-1 0.00695 167 7D+2 0.00911 168 7D-2 0.01970 169 8 C 1S 1.10327 170 2S 0.88513 171 2PX 0.23018 172 2PY 0.22095 173 2PZ 0.20217 174 3S 0.77892 175 3PX 0.50142 176 3PY 0.49494 177 3PZ 0.46442 178 4S 0.37517 179 4PX 0.22617 180 4PY 0.21676 181 4PZ 0.27575 182 5S 0.20086 183 5PX 0.03553 184 5PY 0.03328 185 5PZ 0.06721 186 6D 0 0.00203 187 6D+1 0.00275 188 6D-1 0.00310 189 6D+2 0.00375 190 6D-2 0.00382 191 7D 0 0.01507 192 7D+1 0.01261 193 7D-1 0.01150 194 7D+2 0.01996 195 7D-2 0.01113 196 9 C 1S 1.10327 197 2S 0.88502 198 2PX 0.23409 199 2PY 0.21802 200 2PZ 0.20146 201 3S 0.77978 202 3PX 0.51730 203 3PY 0.48636 204 3PZ 0.46087 205 4S 0.37979 206 4PX 0.19018 207 4PY 0.24863 208 4PZ 0.29324 209 5S 0.00422 210 5PX 0.13170 211 5PY 0.08929 212 5PZ 0.01685 213 6D 0 0.00168 214 6D+1 0.00317 215 6D-1 0.00239 216 6D+2 0.00396 217 6D-2 0.00392 218 7D 0 0.00920 219 7D+1 0.01824 220 7D-1 0.01288 221 7D+2 0.02284 222 7D-2 0.01907 223 10 H 1S 0.27996 224 2S 0.51540 225 3S 0.06427 226 4PX 0.00449 227 4PY 0.01222 228 4PZ 0.01119 229 11 H 1S 0.28096 230 2S 0.52683 231 3S 0.08043 232 4PX 0.01534 233 4PY 0.00439 234 4PZ 0.00774 235 12 H 1S 0.28087 236 2S 0.52703 237 3S 0.08113 238 4PX 0.01072 239 4PY 0.01114 240 4PZ 0.00570 241 13 H 1S 0.28107 242 2S 0.52724 243 3S 0.08245 244 4PX 0.00438 245 4PY 0.01193 246 4PZ 0.01119 247 14 H 1S 0.28197 248 2S 0.52370 249 3S 0.06556 250 4PX 0.01552 251 4PY 0.00475 252 4PZ 0.00785 253 15 C 1S 1.10334 254 2S 0.88480 255 2PX 0.17925 256 2PY 0.22372 257 2PZ 0.24240 258 3S 0.77835 259 3PX 0.43544 260 3PY 0.51864 261 3PZ 0.53531 262 4S 0.34255 263 4PX 0.29141 264 4PY 0.10531 265 4PZ 0.22622 266 5S -0.49780 267 5PX -0.15638 268 5PY -0.20931 269 5PZ 0.20976 270 6D 0 0.00512 271 6D+1 0.00203 272 6D-1 0.00530 273 6D+2 0.00227 274 6D-2 0.00182 275 7D 0 0.02303 276 7D+1 0.02767 277 7D-1 0.02796 278 7D+2 0.01851 279 7D-2 0.02393 280 16 C 1S 1.10327 281 2S 0.88498 282 2PX 0.17744 283 2PY 0.23673 284 2PZ 0.24003 285 3S 0.77927 286 3PX 0.42712 287 3PY 0.52313 288 3PZ 0.51627 289 4S 0.37075 290 4PX 0.33189 291 4PY 0.16210 292 4PZ 0.25979 293 5S -0.37417 294 5PX -0.02066 295 5PY -0.02521 296 5PZ 0.02735 297 6D 0 0.00387 298 6D+1 0.00114 299 6D-1 0.00520 300 6D+2 0.00274 301 6D-2 0.00217 302 7D 0 0.02216 303 7D+1 0.00621 304 7D-1 0.01565 305 7D+2 0.01543 306 7D-2 0.02206 307 17 C 1S 1.10327 308 2S 0.88514 309 2PX 0.17710 310 2PY 0.23410 311 2PZ 0.24179 312 3S 0.77873 313 3PX 0.42715 314 3PY 0.50976 315 3PZ 0.52273 316 4S 0.37494 317 4PX 0.33649 318 4PY 0.20769 319 4PZ 0.17213 320 5S 0.11534 321 5PX 0.01013 322 5PY 0.04749 323 5PZ 0.00173 324 6D 0 0.00469 325 6D+1 0.00182 326 6D-1 0.00520 327 6D+2 0.00221 328 6D-2 0.00154 329 7D 0 0.01168 330 7D+1 0.01817 331 7D-1 0.02257 332 7D+2 0.00862 333 7D-2 0.01019 334 18 C 1S 1.10325 335 2S 0.88520 336 2PX 0.17775 337 2PY 0.23273 338 2PZ 0.24354 339 3S 0.77831 340 3PX 0.42882 341 3PY 0.50580 342 3PZ 0.52832 343 4S 0.36899 344 4PX 0.33846 345 4PY 0.21079 346 4PZ 0.16587 347 5S -0.01461 348 5PX 0.02321 349 5PY 0.00949 350 5PZ -0.00089 351 6D 0 0.00480 352 6D+1 0.00203 353 6D-1 0.00527 354 6D+2 0.00200 355 6D-2 0.00132 356 7D 0 0.01543 357 7D+1 0.02157 358 7D-1 0.01821 359 7D+2 0.00563 360 7D-2 0.00817 361 19 C 1S 1.10326 362 2S 0.88514 363 2PX 0.17754 364 2PY 0.24006 365 2PZ 0.23577 366 3S 0.77852 367 3PX 0.42830 368 3PY 0.52378 369 3PZ 0.50832 370 4S 0.37989 371 4PX 0.33823 372 4PY 0.17488 373 4PZ 0.21564 374 5S 0.10491 375 5PX 0.06106 376 5PY 0.05001 377 5PZ 0.00296 378 6D 0 0.00409 379 6D+1 0.00111 380 6D-1 0.00523 381 6D+2 0.00277 382 6D-2 0.00227 383 7D 0 0.01505 384 7D+1 0.00593 385 7D-1 0.01261 386 7D+2 0.01443 387 7D-2 0.02265 388 20 C 1S 1.10326 389 2S 0.88497 390 2PX 0.18016 391 2PY 0.23582 392 2PZ 0.23880 393 3S 0.77742 394 3PX 0.43290 395 3PY 0.51253 396 3PZ 0.52124 397 4S 0.38216 398 4PX 0.34414 399 4PY 0.20597 400 4PZ 0.20859 401 5S 0.38115 402 5PX 0.11237 403 5PY 0.09686 404 5PZ 0.13490 405 6D 0 0.00453 406 6D+1 0.00176 407 6D-1 0.00511 408 6D+2 0.00223 409 6D-2 0.00152 410 7D 0 0.01351 411 7D+1 0.01869 412 7D-1 0.03097 413 7D+2 0.00894 414 7D-2 0.01092 415 21 H 1S 0.28085 416 2S 0.52532 417 3S 0.07160 418 4PX 0.00625 419 4PY 0.01252 420 4PZ 0.00907 421 22 H 1S 0.28108 422 2S 0.52774 423 3S 0.08273 424 4PX 0.00629 425 4PY 0.00373 426 4PZ 0.01747 427 23 H 1S 0.28096 428 2S 0.52759 429 3S 0.08287 430 4PX 0.00725 431 4PY 0.01479 432 4PZ 0.00554 433 24 H 1S 0.28112 434 2S 0.52694 435 3S 0.08274 436 4PX 0.00635 437 4PY 0.01222 438 4PZ 0.00887 439 25 H 1S 0.27972 440 2S 0.51078 441 3S 0.06343 442 4PX 0.00613 443 4PY 0.00435 444 4PZ 0.01814 445 26 C 1S 1.10324 446 2S 0.88511 447 2PX 0.20738 448 2PY 0.21923 449 2PZ 0.22520 450 3S 0.75437 451 3PX 0.49536 452 3PY 0.49474 453 3PZ 0.49736 454 4S 0.38624 455 4PX 0.23667 456 4PY 0.30387 457 4PZ 0.29528 458 5S 0.22329 459 5PX -0.02353 460 5PY -0.03114 461 5PZ 0.04408 462 6D 0 0.00428 463 6D+1 0.00155 464 6D-1 0.00158 465 6D+2 0.00343 466 6D-2 0.00300 467 7D 0 0.01516 468 7D+1 0.01389 469 7D-1 0.00987 470 7D+2 0.02864 471 7D-2 0.02169 472 27 C 1S 1.10320 473 2S 0.88518 474 2PX 0.20864 475 2PY 0.21999 476 2PZ 0.22682 477 3S 0.75429 478 3PX 0.49614 479 3PY 0.49951 480 3PZ 0.50425 481 4S 0.37692 482 4PX 0.21592 483 4PY 0.28722 484 4PZ 0.29127 485 5S 0.26878 486 5PX 0.14815 487 5PY -0.06532 488 5PZ -0.03525 489 6D 0 0.00406 490 6D+1 0.00127 491 6D-1 0.00205 492 6D+2 0.00366 493 6D-2 0.00293 494 7D 0 0.01568 495 7D+1 0.01136 496 7D-1 0.00905 497 7D+2 0.02623 498 7D-2 0.01531 499 28 C 1S 1.10370 500 2S 0.88511 501 2PX 0.23507 502 2PY 0.19104 503 2PZ 0.16774 504 3S 0.78571 505 3PX 0.54420 506 3PY 0.44779 507 3PZ 0.39569 508 4S 0.18616 509 4PX 0.19537 510 4PY 0.06302 511 4PZ 0.04340 512 5S 0.12254 513 5PX 0.24180 514 5PY 0.18639 515 5PZ 0.12143 516 6D 0 0.00903 517 6D+1 0.00432 518 6D-1 0.00649 519 6D+2 0.00608 520 6D-2 0.00621 521 7D 0 0.04613 522 7D+1 0.05812 523 7D-1 0.05372 524 7D+2 0.04730 525 7D-2 0.05886 526 29 C 1S 1.10316 527 2S 0.88528 528 2PX 0.21863 529 2PY 0.21988 530 2PZ 0.22393 531 3S 0.75243 532 3PX 0.49173 533 3PY 0.49215 534 3PZ 0.49468 535 4S 0.42302 536 4PX 0.28273 537 4PY 0.28710 538 4PZ 0.32122 539 5S 0.00585 540 5PX 0.02529 541 5PY -0.00142 542 5PZ 0.00034 543 6D 0 0.00376 544 6D+1 0.00104 545 6D-1 0.00169 546 6D+2 0.00297 547 6D-2 0.00258 548 7D 0 0.00628 549 7D+1 0.00471 550 7D-1 0.00505 551 7D+2 0.00918 552 7D-2 0.00773 553 30 H 1S 0.27986 554 2S 0.49952 555 3S 0.07826 556 4PX 0.01408 557 4PY 0.00522 558 4PZ 0.00563 559 31 H 1S 0.27919 560 2S 0.49430 561 3S 0.06583 562 4PX 0.00499 563 4PY 0.01348 564 4PZ 0.00637 565 32 H 1S 0.27891 566 2S 0.49258 567 3S 0.06470 568 4PX 0.00480 569 4PY 0.00483 570 4PZ 0.01521 571 33 O 1S 1.08393 572 2S 0.90886 573 2PX 0.38294 574 2PY 0.26860 575 2PZ 0.32095 576 3S 0.98974 577 3PX 0.77053 578 3PY 0.59754 579 3PZ 0.67681 580 4S 0.92608 581 4PX 0.61658 582 4PY 0.41479 583 4PZ 0.51835 584 5S -0.10885 585 5PX -0.02219 586 5PY -0.06884 587 5PZ 0.01727 588 6D 0 0.00035 589 6D+1 0.00030 590 6D-1 0.00090 591 6D+2 0.00027 592 6D-2 0.00022 593 7D 0 0.00677 594 7D+1 0.00498 595 7D-1 0.01257 596 7D+2 0.00475 597 7D-2 0.00531 598 34 C 1S 1.10338 599 2S 0.88518 600 2PX 0.23041 601 2PY 0.20976 602 2PZ 0.19488 603 3S 0.76329 604 3PX 0.50026 605 3PY 0.47525 606 3PZ 0.45011 607 4S 0.34183 608 4PX 0.26707 609 4PY 0.22034 610 4PZ 0.18523 611 5S 0.03483 612 5PX 0.00983 613 5PY -0.03086 614 5PZ -0.03007 615 6D 0 0.00367 616 6D+1 0.00309 617 6D-1 0.00681 618 6D+2 0.00192 619 6D-2 0.00609 620 7D 0 0.02621 621 7D+1 0.02024 622 7D-1 0.01915 623 7D+2 0.01442 624 7D-2 0.02170 625 35 C 1S 1.10337 626 2S 0.88518 627 2PX 0.21223 628 2PY 0.19156 629 2PZ 0.23256 630 3S 0.76438 631 3PX 0.47284 632 3PY 0.43614 633 3PZ 0.51790 634 4S 0.35014 635 4PX 0.22348 636 4PY 0.18322 637 4PZ 0.29011 638 5S 0.02351 639 5PX -0.00472 640 5PY -0.01944 641 5PZ -0.03172 642 6D 0 0.00461 643 6D+1 0.00142 644 6D-1 0.00474 645 6D+2 0.00514 646 6D-2 0.00578 647 7D 0 0.01165 648 7D+1 0.01301 649 7D-1 0.02275 650 7D+2 0.03567 651 7D-2 0.02049 652 36 O 1S 1.08393 653 2S 0.90886 654 2PX 0.35016 655 2PY 0.33115 656 2PZ 0.29102 657 3S 0.99199 658 3PX 0.72153 659 3PY 0.69291 660 3PZ 0.63147 661 4S 0.91994 662 4PX 0.55655 663 4PY 0.52220 664 4PZ 0.45700 665 5S -0.11669 666 5PX -0.04706 667 5PY -0.01415 668 5PZ -0.03276 669 6D 0 0.00097 670 6D+1 0.00022 671 6D-1 0.00023 672 6D+2 0.00021 673 6D-2 0.00054 674 7D 0 0.01345 675 7D+1 0.00520 676 7D-1 0.00551 677 7D+2 0.00488 678 7D-2 0.00712 679 37 H 1S 0.28264 680 2S 0.51157 681 3S 0.07090 682 4PX 0.00430 683 4PY 0.00517 684 4PZ 0.01451 685 38 H 1S 0.28329 686 2S 0.50834 687 3S 0.07574 688 4PX 0.01465 689 4PY 0.00435 690 4PZ 0.00445 691 39 H 1S 0.28358 692 2S 0.51249 693 3S 0.07714 694 4PX 0.01038 695 4PY 0.00905 696 4PZ 0.00376 697 40 H 1S 0.28281 698 2S 0.51046 699 3S 0.07559 700 4PX 0.01145 701 4PY 0.00768 702 4PZ 0.00466 703 41 H 1S 0.27990 704 2S 0.49883 705 3S 0.05280 706 4PX 0.00503 707 4PY 0.01353 708 4PZ 0.00667 709 42 H 1S 0.28010 710 2S 0.49523 711 3S 0.04881 712 4PX 0.00480 713 4PY 0.00525 714 4PZ 0.01551 715 43 H 1S 0.28119 716 2S 0.49826 717 3S 0.05387 718 4PX 0.00559 719 4PY 0.01353 720 4PZ 0.00588 721 44 H 1S 0.28157 722 2S 0.50184 723 3S 0.05624 724 4PX 0.00495 725 4PY 0.00503 726 4PZ 0.01565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.908648 -0.536201 0.137852 2.427257 -0.820543 0.023004 2 O -0.536201 8.229705 0.163273 -0.268663 0.081543 -0.012562 3 H 0.137852 0.163273 0.532587 0.148838 -0.026563 -0.001154 4 C 2.427257 -0.268663 0.148838 11.171260 -2.019402 1.467733 5 C -0.820543 0.081543 -0.026563 -2.019402 10.802909 -3.845968 6 C 0.023004 -0.012562 -0.001154 1.467733 -3.845968 9.133870 7 C -0.549982 0.033122 -0.002292 -1.377097 1.239091 -0.337623 8 C -1.167748 0.082521 0.028813 0.386784 -0.924360 0.618487 9 C -1.389222 0.106602 -0.026252 -0.314497 0.764691 -0.571531 10 H -0.032856 0.002907 -0.001313 -0.050793 0.031836 -0.005657 11 H -0.000218 0.000120 0.000029 0.016316 -0.006982 0.021259 12 H 0.001020 -0.000011 -0.000002 0.001498 0.019547 -0.059574 13 H 0.001884 0.000031 0.000005 0.017012 0.004497 0.367630 14 H -0.015434 -0.000955 0.000476 -0.032803 0.401124 -0.039207 15 C -4.329247 0.248937 -0.068672 -2.989437 0.690499 -0.087869 16 C -2.293782 0.036031 -0.089056 -1.035056 -0.035177 0.166040 17 C -0.414066 0.060960 -0.023061 -0.294659 0.088046 -0.044998 18 C -0.413428 0.024123 -0.002834 0.019668 0.008821 0.024454 19 C 1.314968 -0.045519 0.005504 0.357889 -0.089017 -0.053546 20 C 1.264382 0.022994 0.028047 1.678210 0.036704 -0.000748 21 H -0.009860 0.000463 -0.000142 -0.012740 -0.014991 0.001568 22 H -0.001412 0.000036 -0.000002 0.000922 0.000789 -0.000418 23 H 0.000100 -0.000010 0.000000 0.000532 0.000094 0.000015 24 H 0.003375 0.000064 -0.000009 -0.000426 -0.000242 -0.000007 25 H 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41 42 1 C -0.002244 0.004476 -0.006441 0.001088 0.037347 -0.011721 2 O -0.000002 0.000003 0.000038 0.000003 -0.002281 -0.001757 3 H 0.000000 -0.000000 0.000001 0.000000 0.000236 -0.001178 4 C -0.001666 0.000833 -0.008472 0.000954 0.011777 -0.004951 5 C 0.000411 -0.000106 0.001968 -0.000923 -0.002463 0.003301 6 C 0.000879 -0.000043 0.005821 -0.000204 -0.000810 -0.000154 7 C 0.000034 -0.000002 0.000070 -0.000013 -0.000067 0.000260 8 C -0.000013 0.000006 -0.000264 0.000017 0.000364 0.000493 9 C 0.000039 0.000065 -0.000608 0.000024 -0.002011 0.009227 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000023 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 14 H -0.000001 -0.000007 -0.000060 0.000005 0.000012 -0.000005 15 C 0.001816 0.000614 0.004358 -0.000856 -0.045959 0.019857 16 C 0.000147 0.000141 0.000159 -0.000120 -0.042065 0.044580 17 C 0.000003 -0.000007 -0.000017 -0.000005 -0.007049 0.009436 18 C -0.000007 0.000007 0.000011 -0.000001 -0.003093 0.000823 19 C -0.000471 -0.000096 -0.000682 0.000063 0.011027 -0.003806 20 C -0.000937 -0.000295 -0.002450 0.000419 0.039411 -0.028618 21 H 0.000000 0.000000 0.000008 -0.000000 0.000042 -0.000015 22 H 0.000000 -0.000000 0.000000 -0.000000 -0.000014 0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 -0.000000 -0.000000 -0.000008 0.000003 25 H 0.000000 -0.000000 0.000000 0.000000 -0.000368 -0.000080 26 C 0.002955 0.004922 -0.001852 0.000298 -0.000009 -0.042621 27 C 0.020522 -0.005025 0.068016 -0.022346 0.379001 0.391093 28 C -0.015006 -0.017283 -0.013290 -0.003349 -0.047752 -0.056572 29 C -0.015573 0.055536 -0.030432 0.022234 -0.006306 -0.010469 30 H -0.000023 0.000884 -0.000044 0.000022 -0.000024 0.000115 31 H -0.000065 0.000639 0.000112 -0.000056 0.001336 0.000099 32 H 0.000049 -0.000485 0.000054 -0.000109 0.000029 0.000583 33 O 0.009506 -0.009511 -0.067076 -0.041962 0.008547 -0.002244 34 C -0.017389 -0.054175 0.455090 0.386292 -0.003643 0.008574 35 C 0.409812 0.404047 -0.074883 -0.003448 0.007178 -0.003673 36 O -0.037322 -0.068938 -0.009897 0.009245 -0.001870 0.007863 37 H 0.585965 -0.049121 -0.006815 0.003987 -0.000061 0.000017 38 H -0.049121 0.625539 0.006704 -0.008675 0.000063 0.000086 39 H -0.006815 0.006704 0.634465 -0.056518 -0.000108 -0.000083 40 H 0.003987 -0.008675 -0.056518 0.606418 0.000070 -0.000016 41 H -0.000061 0.000063 -0.000108 0.000070 0.562996 -0.037196 42 H 0.000017 0.000086 -0.000083 -0.000016 -0.037196 0.556951 43 H -0.000142 0.000016 0.000248 0.000118 0.007726 -0.005795 44 H -0.000183 0.000000 -0.000726 0.000009 -0.007250 0.007280 43 44 1 C -0.027675 -0.049564 2 O -0.018087 0.014059 3 H 0.003466 -0.000586 4 C 0.029099 -0.052978 5 C 0.018508 -0.030746 6 C -0.028065 0.021666 7 C 0.001334 -0.002770 8 C -0.001716 -0.001269 9 C -0.008775 -0.004708 10 H -0.000005 0.000079 11 H -0.000000 -0.000001 12 H -0.000001 -0.000001 13 H 0.000047 0.000014 14 H -0.002257 0.000920 15 C -0.041734 0.008876 16 C -0.023205 0.033372 17 C 0.002865 -0.000738 18 C -0.000609 0.001279 19 C 0.001725 0.025073 20 C 0.035990 -0.034892 21 H -0.000379 0.000904 22 H -0.000002 -0.000016 23 H 0.000000 0.000001 24 H -0.000002 -0.000000 25 H -0.000116 -0.000025 26 C 0.486350 0.392245 27 C -0.064007 -0.025736 28 C -0.027227 0.031029 29 C -0.013389 0.017310 30 H -0.000003 -0.000005 31 H -0.000045 0.000030 32 H 0.000023 -0.000037 33 O 0.006084 0.001385 34 C -0.004591 -0.000108 35 C 0.006048 -0.001934 36 O 0.001574 -0.004143 37 H -0.000142 -0.000183 38 H 0.000016 0.000000 39 H 0.000248 -0.000726 40 H 0.000118 0.000009 41 H 0.007726 -0.007250 42 H -0.005795 0.007280 43 H 0.570483 -0.045562 44 H -0.045562 0.573732 Mulliken charges: 1 1 C 1.063616 2 O -0.378815 3 H 0.217158 4 C 0.558371 5 C -0.186876 6 C -0.347654 7 C -0.100367 8 C -0.397837 9 C -0.337422 10 H 0.112472 11 H 0.084318 12 H 0.083410 13 H 0.081742 14 H 0.100648 15 C 0.649362 16 C 0.283283 17 C -0.232386 18 C -0.069459 19 C -0.294417 20 C -0.851406 21 H 0.094390 22 H 0.080957 23 H 0.081011 24 H 0.081758 25 H 0.117447 26 C -0.419824 27 C -0.477301 28 C -0.212443 29 C -0.271009 30 H 0.117417 31 H 0.135828 32 H 0.138967 33 O -0.329518 34 C 0.066001 35 C 0.043995 36 O -0.286374 37 H 0.110899 38 H 0.109186 39 H 0.103598 40 H 0.107339 41 H 0.143243 42 H 0.150292 43 H 0.141684 44 H 0.134715 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.063616 2 O -0.161657 4 C 0.558371 5 C -0.086228 6 C -0.265911 7 C -0.016957 8 C -0.313519 9 C -0.224949 15 C 0.649362 16 C 0.400729 17 C -0.150628 18 C 0.011552 19 C -0.213460 20 C -0.757016 26 C -0.143425 27 C -0.183766 28 C -0.212443 29 C 0.121204 33 O -0.329518 34 C 0.276937 35 C 0.264080 36 O -0.286374 Electronic spatial extent (au): = 7384.5298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0759 Y= -1.6536 Z= 0.9783 Tot= 2.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.4385 YY= -124.0027 ZZ= -130.9144 XY= 2.5682 XZ= -3.2713 YZ= -3.9916 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0133 YY= 2.4492 ZZ= -4.4625 XY= 2.5682 XZ= -3.2713 YZ= -3.9916 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.2843 YYY= 2.5146 ZZZ= -2.2693 XYY= -2.7130 XXY= -35.5332 XXZ= 4.5846 XZZ= -4.9405 YZZ= -2.7501 YYZ= 10.8403 XYZ= 13.0368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5595.8680 YYYY= -3141.0155 ZZZZ= -924.5313 XXXY= -14.6006 XXXZ= -150.1185 YYYX= 87.4775 YYYZ= -52.0668 ZZZX= -10.3794 ZZZY= 14.6901 XXYY= -1425.7050 XXZZ= -1171.0337 YYZZ= -669.0324 XXYZ= -51.2498 YYXZ= 23.3621 ZZXY= 33.0918 N-N= 1.816081034378D+03 E-N=-5.876253169812D+03 KE= 9.591784214602D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.135572 29.127019 2 O -19.130112 29.127004 3 O -19.128117 29.125841 4 O -10.275986 15.964960 5 O -10.244760 15.961254 6 O -10.227167 15.957469 7 O -10.225507 15.958289 8 O -10.184712 15.951777 9 O -10.180143 15.951417 10 O -10.177191 15.949053 11 O -10.176644 15.953473 12 O -10.175817 15.950802 13 O -10.175265 15.954632 14 O -10.172830 15.952273 15 O -10.171224 15.950046 16 O -10.170199 15.951654 17 O -10.170035 15.951489 18 O -10.169221 15.954641 19 O -10.168379 15.954052 20 O -10.166012 15.951796 21 O -10.162749 15.953826 22 O -10.159417 15.953112 23 O -1.091777 2.275026 24 O -1.033481 2.485230 25 O -0.997544 2.782723 26 O -0.866799 1.522246 27 O -0.856516 1.499632 28 O -0.816275 1.493891 29 O -0.792025 1.589290 30 O -0.753386 1.576433 31 O -0.750042 1.608777 32 O -0.745366 1.608050 33 O -0.743186 1.601747 34 O -0.717004 1.562714 35 O -0.680086 1.599065 36 O -0.640220 1.651575 37 O -0.633783 1.457710 38 O -0.611653 1.494438 39 O -0.604581 1.526271 40 O -0.601076 1.513610 41 O -0.576320 1.764197 42 O -0.569022 1.560455 43 O -0.532930 1.131223 44 O -0.520291 1.222177 45 O -0.517140 1.149759 46 O -0.499966 1.430473 47 O -0.495365 1.495456 48 O -0.479964 1.343046 49 O -0.466352 1.325962 50 O -0.463146 1.436367 51 O -0.449697 1.333207 52 O -0.448355 1.363117 53 O -0.443593 1.441044 54 O -0.440212 1.388911 55 O -0.432112 1.515579 56 O -0.427493 1.328651 57 O -0.424434 1.296011 58 O -0.419594 1.282883 59 O -0.419000 1.302540 60 O -0.403686 1.355835 61 O -0.393501 1.186566 62 O -0.382539 1.623040 63 O -0.375118 1.055293 64 O -0.367648 1.424402 65 O -0.362959 1.229334 66 O -0.361899 1.433462 67 O -0.355471 1.396168 68 O -0.351021 1.557240 69 O -0.346311 1.684062 70 O -0.344878 1.556707 71 O -0.343177 2.113077 72 O -0.337388 1.534616 73 O -0.319449 1.737176 74 O -0.295348 1.962791 75 O -0.278259 2.189964 76 O -0.262664 2.168844 77 O -0.260384 1.160413 78 O -0.257046 1.383377 79 O -0.253310 1.134043 80 O -0.242078 1.237434 81 V -0.024167 1.291268 82 V -0.019065 1.245463 83 V -0.012157 1.230060 84 V -0.005405 0.826885 85 V -0.004544 0.814495 86 V 0.006189 0.344369 87 V 0.008920 0.342015 88 V 0.012386 0.364200 89 V 0.016376 0.315306 90 V 0.022156 0.383246 91 V 0.029055 0.288498 92 V 0.030502 0.285919 93 V 0.035926 0.352914 94 V 0.040230 0.315519 95 V 0.042974 0.314107 96 V 0.045628 0.375245 97 V 0.050519 0.336551 98 V 0.052168 0.321363 99 V 0.057644 0.295006 100 V 0.060826 0.333961 101 V 0.066763 0.368959 102 V 0.068957 0.338987 103 V 0.071407 0.274238 104 V 0.076510 0.586074 105 V 0.081580 0.391223 106 V 0.084292 0.426145 107 V 0.087601 0.405550 108 V 0.090871 0.435897 109 V 0.093846 0.473640 110 V 0.098425 0.364342 111 V 0.101421 0.370139 112 V 0.107412 0.338082 113 V 0.110271 0.431273 114 V 0.113827 0.410300 115 V 0.117239 0.818730 116 V 0.119240 0.475079 117 V 0.122908 0.829541 118 V 0.126959 0.495792 119 V 0.129582 0.803541 120 V 0.131641 0.797246 121 V 0.139848 0.602281 122 V 0.142274 0.629495 123 V 0.143561 0.554535 124 V 0.146084 0.730327 125 V 0.150564 0.543928 126 V 0.152403 1.076814 127 V 0.153662 0.716968 128 V 0.155098 0.667228 129 V 0.158820 0.789936 130 V 0.161513 0.690945 131 V 0.162049 0.767351 132 V 0.163825 0.767067 133 V 0.167464 0.846355 134 V 0.174669 0.594406 135 V 0.174808 0.823127 136 V 0.179141 0.676361 137 V 0.181427 0.844140 138 V 0.181719 0.741358 139 V 0.185087 0.685931 140 V 0.188463 0.797821 141 V 0.191952 0.806555 142 V 0.193071 0.763743 143 V 0.194487 0.813373 144 V 0.198605 0.759559 145 V 0.201789 0.723977 146 V 0.202451 0.803048 147 V 0.203774 0.729457 148 V 0.207702 0.871393 149 V 0.211599 0.805557 150 V 0.211916 0.740872 151 V 0.212697 0.763421 152 V 0.217637 0.749321 153 V 0.218495 0.872543 154 V 0.221246 0.754862 155 V 0.225967 0.751854 156 V 0.227537 0.801141 157 V 0.231753 0.798705 158 V 0.234702 0.807422 159 V 0.235869 0.883667 160 V 0.238380 0.958395 161 V 0.242804 0.747734 162 V 0.246082 0.913311 163 V 0.247561 0.932696 164 V 0.249281 0.879806 165 V 0.251687 1.016670 166 V 0.256940 0.733404 167 V 0.260006 1.011747 168 V 0.260745 1.074988 169 V 0.264959 1.082943 170 V 0.267750 0.855779 171 V 0.271988 1.051403 172 V 0.273773 1.059757 173 V 0.276475 0.988221 174 V 0.279429 0.842151 175 V 0.283861 1.198125 176 V 0.285704 1.027052 177 V 0.288913 0.852608 178 V 0.295453 1.018625 179 V 0.297256 1.150168 180 V 0.303485 0.938458 181 V 0.304451 1.197115 182 V 0.309914 1.041857 183 V 0.312611 1.265010 184 V 0.317139 1.246970 185 V 0.320609 1.104679 186 V 0.324408 1.092739 187 V 0.324913 1.070462 188 V 0.330055 1.103515 189 V 0.331532 1.065604 190 V 0.331734 0.992526 191 V 0.339799 1.253225 192 V 0.345212 1.034624 193 V 0.347714 1.245586 194 V 0.351278 1.324264 195 V 0.354010 1.280311 196 V 0.357656 1.024556 197 V 0.362737 1.206493 198 V 0.369093 1.151729 199 V 0.371782 0.966279 200 V 0.374341 1.238344 201 V 0.379706 1.114133 202 V 0.383548 1.317837 203 V 0.389862 1.277541 204 V 0.400951 1.428445 205 V 0.407082 1.409906 206 V 0.413976 1.105410 207 V 0.425075 1.314164 208 V 0.425878 1.232483 209 V 0.430865 1.076280 210 V 0.448573 1.220151 211 V 0.457275 1.243417 212 V 0.461119 1.183140 213 V 0.467362 1.267227 214 V 0.472633 1.243166 215 V 0.476116 1.408941 216 V 0.483860 1.359730 217 V 0.490663 1.380613 218 V 0.498086 1.256777 219 V 0.500938 1.511057 220 V 0.505774 1.491636 221 V 0.508191 1.746454 222 V 0.516423 1.279649 223 V 0.517315 1.473288 224 V 0.522041 1.550368 225 V 0.524016 1.622507 226 V 0.524530 1.473638 227 V 0.528119 1.567929 228 V 0.539066 1.344004 229 V 0.541308 1.381456 230 V 0.547091 1.424670 231 V 0.553175 1.458906 232 V 0.556784 1.590089 233 V 0.557394 1.497114 234 V 0.564359 1.357213 235 V 0.568391 1.451468 236 V 0.575463 1.512698 237 V 0.577163 1.393499 238 V 0.582861 1.468566 239 V 0.588233 1.654857 240 V 0.591856 1.472355 241 V 0.594551 1.515335 242 V 0.601264 1.745170 243 V 0.606233 1.678740 244 V 0.609993 1.611953 245 V 0.614300 1.617110 246 V 0.618768 1.637567 247 V 0.625090 1.627625 248 V 0.626174 1.635117 249 V 0.634181 1.544847 250 V 0.640355 1.547362 251 V 0.646274 1.671892 252 V 0.647762 1.729366 253 V 0.648408 1.682757 254 V 0.652634 1.629751 255 V 0.654805 1.701884 256 V 0.658308 1.595126 257 V 0.661433 1.613777 258 V 0.663703 1.619901 259 V 0.668694 1.607144 260 V 0.671412 1.641081 261 V 0.677839 1.725577 262 V 0.682749 1.681381 263 V 0.684901 1.622204 264 V 0.686232 1.678518 265 V 0.692590 1.658354 266 V 0.698162 1.640501 267 V 0.699994 1.526691 268 V 0.705918 1.578131 269 V 0.711501 1.711096 270 V 0.714750 1.735445 271 V 0.722640 2.031045 272 V 0.725867 1.819662 273 V 0.731807 1.812185 274 V 0.733667 1.788406 275 V 0.737953 1.840618 276 V 0.740847 1.958060 277 V 0.750463 1.871607 278 V 0.756204 1.766515 279 V 0.757340 1.649427 280 V 0.762252 1.667680 281 V 0.766710 1.807150 282 V 0.773438 1.727978 283 V 0.779080 1.821281 284 V 0.781471 1.675953 285 V 0.781671 1.794203 286 V 0.784956 1.884297 287 V 0.797899 1.773711 288 V 0.800902 1.930381 289 V 0.804162 1.804579 290 V 0.807259 1.820100 291 V 0.813514 1.818015 292 V 0.815110 1.677248 293 V 0.816186 1.708134 294 V 0.820847 1.834635 295 V 0.825489 1.848364 296 V 0.827671 1.868591 297 V 0.830945 1.861677 298 V 0.834894 1.673313 299 V 0.845019 1.814195 300 V 0.849314 1.722746 301 V 0.852142 1.714230 302 V 0.857662 1.840794 303 V 0.866252 1.763005 304 V 0.872489 1.751538 305 V 0.877043 1.810073 306 V 0.878655 1.739491 307 V 0.894022 1.720661 308 V 0.904880 1.743060 309 V 0.909342 1.725016 310 V 0.914825 1.794545 311 V 0.922789 1.696962 312 V 0.935222 1.747637 313 V 0.935683 1.827518 314 V 0.951511 1.764779 315 V 0.964235 1.761767 316 V 0.973849 1.895484 317 V 0.978905 1.741178 318 V 0.986905 1.667387 319 V 0.994129 1.767170 320 V 1.007954 1.809703 321 V 1.011671 1.898307 322 V 1.020702 1.786042 323 V 1.023972 1.810842 324 V 1.030507 1.873501 325 V 1.038543 1.852480 326 V 1.041247 1.830616 327 V 1.051606 2.001071 328 V 1.059535 1.928969 329 V 1.070719 1.857473 330 V 1.075223 1.838076 331 V 1.084630 1.868883 332 V 1.090004 1.886781 333 V 1.096240 1.899064 334 V 1.112208 1.943770 335 V 1.118200 1.931047 336 V 1.128638 1.933661 337 V 1.135321 1.879041 338 V 1.140894 1.924585 339 V 1.154267 1.994082 340 V 1.161961 1.938473 341 V 1.168593 1.889432 342 V 1.178293 1.994324 343 V 1.185998 2.011339 344 V 1.191136 2.046202 345 V 1.203263 1.964572 346 V 1.207638 2.079018 347 V 1.208745 1.999353 348 V 1.217377 2.033575 349 V 1.224466 2.025174 350 V 1.234433 2.129172 351 V 1.239181 2.079267 352 V 1.244188 2.097814 353 V 1.250113 2.253711 354 V 1.250684 2.169569 355 V 1.259054 2.140608 356 V 1.263200 2.208636 357 V 1.266590 2.342154 358 V 1.276608 2.277461 359 V 1.277350 2.270800 360 V 1.280829 2.301592 361 V 1.287549 2.234818 362 V 1.295921 2.267927 363 V 1.302522 2.303631 364 V 1.309564 2.418425 365 V 1.311661 2.273732 366 V 1.316224 2.283909 367 V 1.332937 2.451116 368 V 1.342697 2.311389 369 V 1.347818 2.332564 370 V 1.348454 2.397110 371 V 1.354526 2.382292 372 V 1.362494 2.344872 373 V 1.365729 2.470514 374 V 1.371006 2.339546 375 V 1.375493 2.419594 376 V 1.382818 2.468824 377 V 1.385437 2.383142 378 V 1.386487 2.406046 379 V 1.395088 2.356292 380 V 1.402461 2.439206 381 V 1.406502 2.550121 382 V 1.415190 2.462472 383 V 1.434170 2.637193 384 V 1.440602 2.524525 385 V 1.447769 2.530298 386 V 1.458101 2.563131 387 V 1.477447 2.605039 388 V 1.480955 2.482776 389 V 1.483042 2.594116 390 V 1.495507 2.485360 391 V 1.499686 2.616404 392 V 1.505791 2.444243 393 V 1.510101 2.560562 394 V 1.513510 2.531731 395 V 1.517895 2.604685 396 V 1.531838 2.622181 397 V 1.544532 2.599290 398 V 1.553655 2.774738 399 V 1.570110 2.829566 400 V 1.575495 2.662353 401 V 1.577979 2.762974 402 V 1.580755 2.852301 403 V 1.582409 2.773901 404 V 1.592999 2.689498 405 V 1.603412 2.678161 406 V 1.614559 2.633113 407 V 1.624265 2.680103 408 V 1.631010 2.650208 409 V 1.633893 2.691021 410 V 1.646465 2.854040 411 V 1.661937 2.607938 412 V 1.664998 2.811260 413 V 1.672276 2.877277 414 V 1.681416 2.440876 415 V 1.692714 2.616662 416 V 1.709293 2.645664 417 V 1.724934 2.693442 418 V 1.739880 2.883012 419 V 1.764709 2.839134 420 V 1.779272 2.989405 421 V 1.787506 2.766384 422 V 1.794197 2.775465 423 V 1.803430 2.694228 424 V 1.807176 2.856346 425 V 1.814708 2.879334 426 V 1.824485 2.911407 427 V 1.825893 2.998053 428 V 1.835967 2.807987 429 V 1.841403 2.931091 430 V 1.854412 2.878871 431 V 1.864991 3.037668 432 V 1.876187 2.876249 433 V 1.884799 2.959986 434 V 1.891283 2.839796 435 V 1.913767 2.974714 436 V 1.933559 2.872204 437 V 1.945145 2.986735 438 V 1.954907 2.971293 439 V 1.976155 3.112494 440 V 1.984725 2.977677 441 V 1.997705 3.200353 442 V 2.011769 3.038127 443 V 2.013077 2.828550 444 V 2.021868 2.843944 445 V 2.035314 2.925853 446 V 2.042731 3.285417 447 V 2.063426 3.074747 448 V 2.100049 3.165317 449 V 2.134038 3.272877 450 V 2.144885 3.319412 451 V 2.167930 3.411700 452 V 2.179641 3.372176 453 V 2.188905 3.346415 454 V 2.194349 3.465311 455 V 2.213931 3.426195 456 V 2.225285 3.534578 457 V 2.232230 3.606957 458 V 2.235832 3.866988 459 V 2.245412 4.045914 460 V 2.250452 3.826779 461 V 2.263050 4.063047 462 V 2.273264 3.978472 463 V 2.274709 3.856823 464 V 2.287021 3.865243 465 V 2.293229 3.820954 466 V 2.307651 3.808808 467 V 2.324062 3.928934 468 V 2.338929 3.787038 469 V 2.345088 3.792852 470 V 2.348219 4.202544 471 V 2.362037 3.955362 472 V 2.373149 4.193521 473 V 2.377250 4.163697 474 V 2.383846 3.829002 475 V 2.393188 3.888105 476 V 2.414018 4.054537 477 V 2.418208 3.872746 478 V 2.428968 3.700395 479 V 2.442878 3.998136 480 V 2.462147 4.220012 481 V 2.469151 3.859950 482 V 2.479806 3.688212 483 V 2.500625 3.975948 484 V 2.508487 3.793676 485 V 2.528313 3.881389 486 V 2.532731 4.389882 487 V 2.542438 3.949959 488 V 2.569413 3.958015 489 V 2.582676 3.956202 490 V 2.617129 4.102844 491 V 2.627495 4.076530 492 V 2.664277 3.845940 493 V 2.672092 3.934963 494 V 2.675286 3.774450 495 V 2.677483 4.241595 496 V 2.684287 3.809664 497 V 2.685791 4.190655 498 V 2.691824 4.721670 499 V 2.718246 4.176322 500 V 2.739982 4.596469 501 V 2.753401 4.869252 502 V 2.755583 4.288509 503 V 2.763041 4.584754 504 V 2.771950 4.147491 505 V 2.774081 4.223336 506 V 2.782206 4.210569 507 V 2.786024 4.702635 508 V 2.789599 4.474708 509 V 2.807388 4.528677 510 V 2.810708 4.554859 511 V 2.823444 4.599643 512 V 2.842793 5.187388 513 V 2.850902 5.657636 514 V 2.855650 5.716150 515 V 2.855934 5.870827 516 V 2.866718 5.934053 517 V 2.867739 5.314815 518 V 2.884780 4.881324 519 V 2.898834 4.697383 520 V 2.917450 5.279103 521 V 2.925243 5.684397 522 V 2.937614 5.434164 523 V 2.944858 4.764400 524 V 2.950997 5.489934 525 V 2.957304 5.180023 526 V 2.974236 5.432815 527 V 2.985188 5.193981 528 V 2.989891 5.313805 529 V 2.994541 5.227543 530 V 3.010929 5.749259 531 V 3.036319 5.127052 532 V 3.049582 5.183793 533 V 3.077831 5.302481 534 V 3.087223 5.562944 535 V 3.093053 5.203410 536 V 3.114696 5.657705 537 V 3.125008 5.549747 538 V 3.130804 5.895194 539 V 3.138301 5.534798 540 V 3.141675 5.920165 541 V 3.154425 5.085390 542 V 3.162048 5.342702 543 V 3.184227 5.255238 544 V 3.195695 5.173590 545 V 3.212004 5.214286 546 V 3.222130 5.309425 547 V 3.231774 5.126734 548 V 3.242956 5.622639 549 V 3.245595 5.136217 550 V 3.260436 5.360818 551 V 3.272658 5.710798 552 V 3.288089 5.788994 553 V 3.297579 5.384419 554 V 3.309776 5.579871 555 V 3.312778 5.326320 556 V 3.318303 5.465659 557 V 3.320405 5.495281 558 V 3.334399 5.338027 559 V 3.336895 5.400449 560 V 3.341215 5.381204 561 V 3.349328 5.559231 562 V 3.356231 5.496726 563 V 3.362198 5.419030 564 V 3.367932 5.632186 565 V 3.372451 5.527967 566 V 3.376297 5.323786 567 V 3.386550 5.551072 568 V 3.398178 5.815689 569 V 3.404287 6.033632 570 V 3.413611 5.880714 571 V 3.421186 5.967315 572 V 3.427432 6.280602 573 V 3.436283 5.947690 574 V 3.456537 5.793006 575 V 3.465194 5.922238 576 V 3.477989 5.804434 577 V 3.484284 6.183949 578 V 3.486556 5.769057 579 V 3.502551 6.005336 580 V 3.512859 5.984690 581 V 3.515528 6.109476 582 V 3.525630 5.687600 583 V 3.529221 5.760152 584 V 3.536015 5.774615 585 V 3.539620 5.648759 586 V 3.548218 5.650760 587 V 3.564906 5.704332 588 V 3.565307 5.789436 589 V 3.578218 5.955155 590 V 3.587034 5.632846 591 V 3.590067 5.575163 592 V 3.594834 5.559919 593 V 3.601319 5.595248 594 V 3.609524 5.639840 595 V 3.614556 5.923085 596 V 3.623396 5.839355 597 V 3.625848 6.304120 598 V 3.630164 5.988007 599 V 3.636985 5.567897 600 V 3.646878 5.898131 601 V 3.658052 5.794768 602 V 3.665223 5.726943 603 V 3.671675 5.529737 604 V 3.681362 5.490379 605 V 3.690422 5.907737 606 V 3.698801 5.797005 607 V 3.704628 5.769132 608 V 3.714608 5.608927 609 V 3.723094 5.739132 610 V 3.732986 5.753827 611 V 3.752351 5.925710 612 V 3.752955 6.129244 613 V 3.765750 5.977268 614 V 3.768806 5.987094 615 V 3.777242 5.888084 616 V 3.782373 6.096297 617 V 3.788183 6.034672 618 V 3.795696 5.921700 619 V 3.799686 5.768228 620 V 3.815506 5.999060 621 V 3.829163 6.199492 622 V 3.838294 6.250153 623 V 3.844674 6.047729 624 V 3.855048 6.127972 625 V 3.859507 6.084851 626 V 3.875146 6.093309 627 V 3.892012 5.880757 628 V 3.906277 6.101247 629 V 3.910730 6.093260 630 V 3.922930 6.047804 631 V 3.934097 6.235468 632 V 3.939939 6.242264 633 V 3.943303 6.359953 634 V 3.953334 6.073238 635 V 3.959124 6.094777 636 V 3.970209 5.996652 637 V 3.972042 6.005791 638 V 3.979714 5.984823 639 V 3.999446 5.950279 640 V 4.007690 6.331168 641 V 4.013189 6.201555 642 V 4.025163 6.230957 643 V 4.050665 6.157590 644 V 4.050981 6.274595 645 V 4.085052 6.480588 646 V 4.103728 6.296113 647 V 4.120879 6.136145 648 V 4.147953 6.224790 649 V 4.167214 6.210593 650 V 4.183047 6.134640 651 V 4.195895 6.429230 652 V 4.227685 6.449086 653 V 4.240677 6.418343 654 V 4.251218 6.692757 655 V 4.273760 6.662582 656 V 4.289813 6.475851 657 V 4.301870 6.462415 658 V 4.332831 6.531760 659 V 4.350118 6.492655 660 V 4.385193 6.496865 661 V 4.449714 6.635006 662 V 4.493406 7.272553 663 V 4.503555 7.033648 664 V 4.548052 6.829011 665 V 4.554334 6.838438 666 V 4.570542 7.245013 667 V 4.617183 7.286296 668 V 4.638823 7.148770 669 V 4.674945 7.240753 670 V 4.689717 7.438860 671 V 4.848310 7.704059 672 V 4.852731 7.697775 673 V 4.886117 7.926595 674 V 4.945194 8.005618 675 V 5.197828 11.818233 676 V 5.241577 11.812678 677 V 5.256016 11.759551 678 V 5.307694 8.507240 679 V 5.313961 8.393757 680 V 5.452944 11.855461 681 V 5.533750 11.895716 682 V 5.555586 11.965763 683 V 5.580780 11.954114 684 V 5.824764 12.135349 685 V 5.877939 12.247106 686 V 6.938643 10.341596 687 V 6.995447 10.404457 688 V 7.090840 10.494695 689 V 7.098853 10.493824 690 V 7.121662 10.524605 691 V 7.127694 10.541388 692 V 7.140861 10.545598 693 V 7.164707 10.582595 694 V 7.201593 10.621358 695 V 7.239245 10.661912 696 V 7.249955 10.675344 697 V 7.372684 10.782112 698 V 7.424831 10.872480 699 V 7.524017 10.984798 700 V 7.564772 10.979414 701 V 23.711985 60.285488 702 V 23.739757 60.296667 703 V 23.841379 60.289973 704 V 23.906210 60.286212 705 V 23.923183 60.322210 706 V 23.999151 60.387158 707 V 24.013862 60.357844 708 V 24.017488 60.358929 709 V 24.034452 60.367996 710 V 24.060630 60.387035 711 V 24.073253 60.393167 712 V 24.093246 60.404144 713 V 24.117487 60.438411 714 V 24.126097 60.429391 715 V 24.138350 60.445293 716 V 24.145157 60.430460 717 V 24.157912 60.466181 718 V 24.206016 60.438901 719 V 24.239890 60.483061 720 V 50.044036 123.681917 721 V 50.104408 123.665231 722 V 50.113399 123.675250 Total kinetic energy from orbitals= 9.591784214602D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C19H22O3 diphenylhydroxyacetal Storage needed: 1587806 in NPA, 2112445 in NBO (********** available) GSVD: LWork= 273612 too small for GESVD, short by 230130 words or 230130 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99889 -10.11051 2 C 1 S Val( 2S) 0.87380 -0.18542 3 C 1 S Ryd( 4S) 0.00246 3.48575 4 C 1 S Ryd( 3S) 0.00151 1.40876 5 C 1 S Ryd( 5S) 0.00007 18.45350 6 C 1 px Val( 2p) 1.05223 -0.09589 7 C 1 px Ryd( 3p) 0.00389 0.93485 8 C 1 px Ryd( 4p) 0.00137 1.71109 9 C 1 px Ryd( 5p) 0.00018 1.92096 10 C 1 py Val( 2p) 1.05399 -0.09235 11 C 1 py Ryd( 3p) 0.00426 0.89430 12 C 1 py Ryd( 5p) 0.00108 1.71981 13 C 1 py Ryd( 4p) 0.00020 1.33524 14 C 1 pz Val( 2p) 0.73055 -0.07815 15 C 1 pz Ryd( 3p) 0.00923 0.90692 16 C 1 pz Ryd( 4p) 0.00070 1.40047 17 C 1 pz Ryd( 5p) 0.00021 2.30259 18 C 1 dxy Ryd( 3d) 0.00100 2.07452 19 C 1 dxy Ryd( 4d) 0.00025 3.44825 20 C 1 dxz Ryd( 3d) 0.00125 2.00968 21 C 1 dxz Ryd( 4d) 0.00021 3.09113 22 C 1 dyz Ryd( 3d) 0.00086 2.12747 23 C 1 dyz Ryd( 4d) 0.00037 3.30237 24 C 1 dx2y2 Ryd( 3d) 0.00076 2.06010 25 C 1 dx2y2 Ryd( 4d) 0.00029 3.44643 26 C 1 dz2 Ryd( 3d) 0.00144 2.37973 27 C 1 dz2 Ryd( 4d) 0.00035 3.47409 28 O 2 S Cor( 1S) 1.99978 -18.91059 29 O 2 S Val( 2S) 1.67603 -0.90590 30 O 2 S Ryd( 4S) 0.00034 2.75036 31 O 2 S Ryd( 3S) 0.00009 1.93951 32 O 2 S Ryd( 5S) 0.00000 49.11282 33 O 2 px Val( 2p) 1.93985 -0.30271 34 O 2 px Ryd( 3p) 0.00313 0.76050 35 O 2 px Ryd( 4p) 0.00008 1.32694 36 O 2 px Ryd( 5p) 0.00000 5.11049 37 O 2 py Val( 2p) 1.65025 -0.29367 38 O 2 py Ryd( 3p) 0.00140 1.10741 39 O 2 py Ryd( 4p) 0.00013 1.34658 40 O 2 py Ryd( 5p) 0.00004 5.31648 41 O 2 pz Val( 2p) 1.46927 -0.29495 42 O 2 pz Ryd( 3p) 0.00215 0.79729 43 O 2 pz Ryd( 4p) 0.00023 1.31348 44 O 2 pz Ryd( 5p) 0.00006 4.87888 45 O 2 dxy Ryd( 3d) 0.00253 1.63575 46 O 2 dxy Ryd( 4d) 0.00001 6.82515 47 O 2 dxz Ryd( 3d) 0.00103 1.92934 48 O 2 dxz Ryd( 4d) 0.00003 7.01512 49 O 2 dyz Ryd( 3d) 0.00235 1.97117 50 O 2 dyz Ryd( 4d) 0.00005 7.01581 51 O 2 dx2y2 Ryd( 3d) 0.00367 1.86910 52 O 2 dx2y2 Ryd( 4d) 0.00000 6.92340 53 O 2 dz2 Ryd( 3d) 0.00265 2.03850 54 O 2 dz2 Ryd( 4d) 0.00002 7.08565 55 H 3 S Val( 1S) 0.52669 0.12416 56 H 3 S Ryd( 3S) 0.00062 2.16398 57 H 3 S Ryd( 2S) 0.00018 0.93231 58 H 3 px Ryd( 2p) 0.00083 2.08254 59 H 3 py Ryd( 2p) 0.00032 2.82553 60 H 3 pz Ryd( 2p) 0.00037 2.47705 61 C 4 S Cor( 1S) 1.99894 -10.03473 62 C 4 S Val( 2S) 0.88417 -0.13727 63 C 4 S Ryd( 4S) 0.00187 1.86723 64 C 4 S Ryd( 3S) 0.00149 1.56836 65 C 4 S Ryd( 5S) 0.00002 21.18259 66 C 4 px Val( 2p) 1.06018 -0.06145 67 C 4 px Ryd( 4p) 0.00578 1.05411 68 C 4 px Ryd( 3p) 0.00118 0.83930 69 C 4 px Ryd( 5p) 0.00015 3.61702 70 C 4 py Val( 2p) 1.03877 -0.07104 71 C 4 py Ryd( 4p) 0.00584 1.01486 72 C 4 py Ryd( 3p) 0.00093 0.68695 73 C 4 py Ryd( 5p) 0.00008 3.42007 74 C 4 pz Val( 2p) 1.04457 -0.08677 75 C 4 pz Ryd( 4p) 0.00341 0.81151 76 C 4 pz Ryd( 3p) 0.00098 0.63391 77 C 4 pz Ryd( 5p) 0.00008 3.36797 78 C 4 dxy Ryd( 3d) 0.00065 1.79147 79 C 4 dxy Ryd( 4d) 0.00060 3.57985 80 C 4 dxz Ryd( 3d) 0.00071 1.89684 81 C 4 dxz Ryd( 4d) 0.00045 3.52501 82 C 4 dyz Ryd( 3d) 0.00103 2.00081 83 C 4 dyz Ryd( 4d) 0.00027 3.62462 84 C 4 dx2y2 Ryd( 3d) 0.00060 1.90833 85 C 4 dx2y2 Ryd( 4d) 0.00046 3.73150 86 C 4 dz2 Ryd( 3d) 0.00042 1.43832 87 C 4 dz2 Ryd( 4d) 0.00033 3.51314 88 C 5 S Cor( 1S) 1.99902 -10.02602 89 C 5 S Val( 2S) 0.93621 -0.15729 90 C 5 S Ryd( 3S) 0.00111 1.39259 91 C 5 S Ryd( 4S) 0.00004 1.70098 92 C 5 S Ryd( 5S) 0.00001 20.54562 93 C 5 px Val( 2p) 1.14809 -0.06297 94 C 5 px Ryd( 4p) 0.00503 1.17627 95 C 5 px Ryd( 3p) 0.00013 0.58354 96 C 5 px Ryd( 5p) 0.00007 3.44936 97 C 5 py Val( 2p) 1.05118 -0.07248 98 C 5 py Ryd( 4p) 0.00245 0.90278 99 C 5 py Ryd( 3p) 0.00026 0.59305 100 C 5 py Ryd( 5p) 0.00012 3.23275 101 C 5 pz Val( 2p) 1.05821 -0.08521 102 C 5 pz Ryd( 4p) 0.00279 0.79613 103 C 5 pz Ryd( 3p) 0.00035 0.48807 104 C 5 pz Ryd( 5p) 0.00007 3.10390 105 C 5 dxy Ryd( 3d) 0.00069 1.96293 106 C 5 dxy Ryd( 4d) 0.00022 3.44154 107 C 5 dxz Ryd( 3d) 0.00056 1.65650 108 C 5 dxz Ryd( 4d) 0.00033 3.34644 109 C 5 dyz Ryd( 3d) 0.00108 2.01154 110 C 5 dyz Ryd( 4d) 0.00024 3.47168 111 C 5 dx2y2 Ryd( 3d) 0.00058 1.78132 112 C 5 dx2y2 Ryd( 4d) 0.00053 3.45029 113 C 5 dz2 Ryd( 3d) 0.00054 1.57786 114 C 5 dz2 Ryd( 4d) 0.00011 3.23373 115 C 6 S Cor( 1S) 1.99915 -10.02954 116 C 6 S Val( 2S) 0.94695 -0.16478 117 C 6 S Ryd( 4S) 0.00105 1.50424 118 C 6 S Ryd( 3S) 0.00011 1.08947 119 C 6 S Ryd( 5S) 0.00001 20.93221 120 C 6 px Val( 2p) 1.06152 -0.05602 121 C 6 px Ryd( 4p) 0.00415 0.81251 122 C 6 px Ryd( 3p) 0.00029 0.65468 123 C 6 px Ryd( 5p) 0.00016 3.27566 124 C 6 py Val( 2p) 1.09630 -0.07114 125 C 6 py Ryd( 4p) 0.00471 0.89265 126 C 6 py Ryd( 3p) 0.00029 0.47219 127 C 6 py Ryd( 5p) 0.00007 3.13421 128 C 6 pz Val( 2p) 1.07336 -0.08581 129 C 6 pz Ryd( 4p) 0.00393 0.79480 130 C 6 pz Ryd( 3p) 0.00032 0.42081 131 C 6 pz Ryd( 5p) 0.00003 3.02925 132 C 6 dxy Ryd( 3d) 0.00075 2.05898 133 C 6 dxy Ryd( 4d) 0.00035 3.38269 134 C 6 dxz Ryd( 3d) 0.00064 1.78554 135 C 6 dxz Ryd( 4d) 0.00023 3.28464 136 C 6 dyz Ryd( 3d) 0.00088 1.66603 137 C 6 dyz Ryd( 4d) 0.00038 3.31263 138 C 6 dx2y2 Ryd( 3d) 0.00058 1.99710 139 C 6 dx2y2 Ryd( 4d) 0.00040 3.35920 140 C 6 dz2 Ryd( 3d) 0.00051 1.64873 141 C 6 dz2 Ryd( 4d) 0.00015 3.08583 142 C 7 S Cor( 1S) 1.99914 -10.02835 143 C 7 S Val( 2S) 0.95021 -0.16452 144 C 7 S Ryd( 3S) 0.00104 1.25639 145 C 7 S Ryd( 4S) 0.00010 2.11512 146 C 7 S Ryd( 5S) 0.00001 20.33242 147 C 7 px Val( 2p) 1.10909 -0.05887 148 C 7 px Ryd( 4p) 0.00523 0.92361 149 C 7 px Ryd( 3p) 0.00036 0.45175 150 C 7 px Ryd( 5p) 0.00011 3.35496 151 C 7 py Val( 2p) 1.09280 -0.07168 152 C 7 py Ryd( 4p) 0.00448 0.86600 153 C 7 py Ryd( 3p) 0.00035 0.40129 154 C 7 py Ryd( 5p) 0.00007 3.20452 155 C 7 pz Val( 2p) 1.03247 -0.08295 156 C 7 pz Ryd( 4p) 0.00293 0.65969 157 C 7 pz Ryd( 3p) 0.00043 0.42277 158 C 7 pz Ryd( 5p) 0.00009 3.05191 159 C 7 dxy Ryd( 3d) 0.00057 1.88749 160 C 7 dxy Ryd( 4d) 0.00061 3.30755 161 C 7 dxz Ryd( 3d) 0.00072 2.03330 162 C 7 dxz Ryd( 4d) 0.00029 3.21949 163 C 7 dyz Ryd( 3d) 0.00102 1.96956 164 C 7 dyz Ryd( 4d) 0.00015 3.24410 165 C 7 dx2y2 Ryd( 3d) 0.00063 1.85522 166 C 7 dx2y2 Ryd( 4d) 0.00023 3.21850 167 C 7 dz2 Ryd( 3d) 0.00038 1.60853 168 C 7 dz2 Ryd( 4d) 0.00022 3.05543 169 C 8 S Cor( 1S) 1.99915 -10.02812 170 C 8 S Val( 2S) 0.94814 -0.16345 171 C 8 S Ryd( 4S) 0.00104 1.44930 172 C 8 S Ryd( 3S) 0.00008 0.98538 173 C 8 S Ryd( 5S) 0.00001 21.04488 174 C 8 px Val( 2p) 1.14246 -0.05829 175 C 8 px Ryd( 4p) 0.00611 1.04679 176 C 8 px Ryd( 3p) 0.00029 0.48924 177 C 8 px Ryd( 5p) 0.00008 3.27649 178 C 8 py Val( 2p) 1.04132 -0.06741 179 C 8 py Ryd( 4p) 0.00324 0.72603 180 C 8 py Ryd( 3p) 0.00032 0.59775 181 C 8 py Ryd( 5p) 0.00014 3.15812 182 C 8 pz Val( 2p) 1.04543 -0.08291 183 C 8 pz Ryd( 4p) 0.00311 0.71812 184 C 8 pz Ryd( 3p) 0.00034 0.45198 185 C 8 pz Ryd( 5p) 0.00006 3.02943 186 C 8 dxy Ryd( 3d) 0.00075 1.95517 187 C 8 dxy Ryd( 4d) 0.00027 3.35348 188 C 8 dxz Ryd( 3d) 0.00065 1.66913 189 C 8 dxz Ryd( 4d) 0.00039 3.26651 190 C 8 dyz Ryd( 3d) 0.00105 2.10923 191 C 8 dyz Ryd( 4d) 0.00018 3.35394 192 C 8 dx2y2 Ryd( 3d) 0.00052 1.85889 193 C 8 dx2y2 Ryd( 4d) 0.00051 3.36247 194 C 8 dz2 Ryd( 3d) 0.00043 1.56880 195 C 8 dz2 Ryd( 4d) 0.00013 3.10405 196 C 9 S Cor( 1S) 1.99903 -10.02190 197 C 9 S Val( 2S) 0.93935 -0.15340 198 C 9 S Ryd( 3S) 0.00131 1.31692 199 C 9 S Ryd( 4S) 0.00003 4.30975 200 C 9 S Ryd( 5S) 0.00001 18.13013 201 C 9 px Val( 2p) 1.06162 -0.05402 202 C 9 px Ryd( 4p) 0.00363 0.90490 203 C 9 px Ryd( 3p) 0.00028 0.57835 204 C 9 px Ryd( 5p) 0.00016 3.41965 205 C 9 py Val( 2p) 1.10124 -0.07030 206 C 9 py Ryd( 4p) 0.00406 1.04678 207 C 9 py Ryd( 3p) 0.00014 0.61957 208 C 9 py Ryd( 5p) 0.00007 3.28711 209 C 9 pz Val( 2p) 1.06698 -0.08213 210 C 9 pz Ryd( 4p) 0.00365 0.82669 211 C 9 pz Ryd( 3p) 0.00024 0.48253 212 C 9 pz Ryd( 5p) 0.00004 3.13766 213 C 9 dxy Ryd( 3d) 0.00072 2.07018 214 C 9 dxy Ryd( 4d) 0.00028 3.53566 215 C 9 dxz Ryd( 3d) 0.00069 1.74815 216 C 9 dxz Ryd( 4d) 0.00022 3.40809 217 C 9 dyz Ryd( 3d) 0.00099 1.64557 218 C 9 dyz Ryd( 4d) 0.00032 3.44074 219 C 9 dx2y2 Ryd( 3d) 0.00063 1.86979 220 C 9 dx2y2 Ryd( 4d) 0.00045 3.45904 221 C 9 dz2 Ryd( 3d) 0.00056 1.60883 222 C 9 dz2 Ryd( 4d) 0.00012 3.20707 223 H 10 S Val( 1S) 0.77813 0.06550 224 H 10 S Ryd( 3S) 0.00064 1.69145 225 H 10 S Ryd( 2S) 0.00014 1.49612 226 H 10 px Ryd( 2p) 0.00010 2.58510 227 H 10 py Ryd( 2p) 0.00027 2.60500 228 H 10 pz Ryd( 2p) 0.00028 2.42936 229 H 11 S Val( 1S) 0.79322 0.04929 230 H 11 S Ryd( 2S) 0.00054 1.09721 231 H 11 S Ryd( 3S) 0.00016 1.98555 232 H 11 px Ryd( 2p) 0.00035 2.77413 233 H 11 py Ryd( 2p) 0.00011 2.35503 234 H 11 pz Ryd( 2p) 0.00021 2.26980 235 H 12 S Val( 1S) 0.79367 0.04815 236 H 12 S Ryd( 2S) 0.00044 1.09513 237 H 12 S Ryd( 3S) 0.00016 1.96444 238 H 12 px Ryd( 2p) 0.00024 2.65459 239 H 12 py Ryd( 2p) 0.00027 2.51020 240 H 12 pz Ryd( 2p) 0.00016 2.22049 241 H 13 S Val( 1S) 0.79464 0.04633 242 H 13 S Ryd( 2S) 0.00054 1.11710 243 H 13 S Ryd( 3S) 0.00016 1.98052 244 H 13 px Ryd( 2p) 0.00009 2.51439 245 H 13 py Ryd( 2p) 0.00029 2.53452 246 H 13 pz Ryd( 2p) 0.00029 2.34971 247 H 14 S Val( 1S) 0.79103 0.05061 248 H 14 S Ryd( 3S) 0.00063 1.59766 249 H 14 S Ryd( 2S) 0.00014 1.57294 250 H 14 px Ryd( 2p) 0.00032 2.84705 251 H 14 py Ryd( 2p) 0.00012 2.41819 252 H 14 pz Ryd( 2p) 0.00021 2.34747 253 C 15 S Cor( 1S) 1.99892 -10.02953 254 C 15 S Val( 2S) 0.88052 -0.13103 255 C 15 S Ryd( 3S) 0.00265 1.57601 256 C 15 S Ryd( 4S) 0.00121 1.68433 257 C 15 S Ryd( 5S) 0.00003 20.56727 258 C 15 px Val( 2p) 1.00877 -0.09565 259 C 15 px Ryd( 4p) 0.00353 0.70504 260 C 15 px Ryd( 3p) 0.00101 0.53544 261 C 15 px Ryd( 5p) 0.00003 3.01666 262 C 15 py Val( 2p) 1.04679 -0.05400 263 C 15 py Ryd( 4p) 0.00700 1.14024 264 C 15 py Ryd( 3p) 0.00129 0.74445 265 C 15 py Ryd( 5p) 0.00012 3.31851 266 C 15 pz Val( 2p) 1.07867 -0.05332 267 C 15 pz Ryd( 4p) 0.00526 1.09388 268 C 15 pz Ryd( 3p) 0.00095 0.75528 269 C 15 pz Ryd( 5p) 0.00018 3.76515 270 C 15 dxy Ryd( 3d) 0.00062 1.54141 271 C 15 dxy Ryd( 4d) 0.00022 3.52082 272 C 15 dxz Ryd( 3d) 0.00029 1.45252 273 C 15 dxz Ryd( 4d) 0.00033 3.38431 274 C 15 dyz Ryd( 3d) 0.00062 2.25903 275 C 15 dyz Ryd( 4d) 0.00072 3.66476 276 C 15 dx2y2 Ryd( 3d) 0.00083 1.76870 277 C 15 dx2y2 Ryd( 4d) 0.00024 3.61188 278 C 15 dz2 Ryd( 3d) 0.00087 2.37799 279 C 15 dz2 Ryd( 4d) 0.00062 3.60420 280 C 16 S Cor( 1S) 1.99900 -10.01493 281 C 16 S Val( 2S) 0.93933 -0.14656 282 C 16 S Ryd( 3S) 0.00121 1.40395 283 C 16 S Ryd( 4S) 0.00003 7.40064 284 C 16 S Ryd( 5S) 0.00001 15.02427 285 C 16 px Val( 2p) 0.99623 -0.09422 286 C 16 px Ryd( 4p) 0.00127 0.64380 287 C 16 px Ryd( 3p) 0.00030 0.44711 288 C 16 px Ryd( 5p) 0.00004 2.93587 289 C 16 py Val( 2p) 1.06312 -0.04627 290 C 16 py Ryd( 4p) 0.00374 1.01329 291 C 16 py Ryd( 3p) 0.00016 0.69446 292 C 16 py Ryd( 5p) 0.00016 3.42448 293 C 16 pz Val( 2p) 1.18604 -0.04816 294 C 16 pz Ryd( 4p) 0.00674 1.18834 295 C 16 pz Ryd( 3p) 0.00012 0.50902 296 C 16 pz Ryd( 5p) 0.00006 3.55150 297 C 16 dxy Ryd( 3d) 0.00049 1.66029 298 C 16 dxy Ryd( 4d) 0.00014 3.28888 299 C 16 dxz Ryd( 3d) 0.00046 1.41864 300 C 16 dxz Ryd( 4d) 0.00008 3.11124 301 C 16 dyz Ryd( 3d) 0.00080 2.02876 302 C 16 dyz Ryd( 4d) 0.00038 3.59735 303 C 16 dx2y2 Ryd( 3d) 0.00097 1.99613 304 C 16 dx2y2 Ryd( 4d) 0.00019 3.43205 305 C 16 dz2 Ryd( 3d) 0.00083 1.88456 306 C 16 dz2 Ryd( 4d) 0.00059 3.59169 307 C 17 S Cor( 1S) 1.99915 -10.02275 308 C 17 S Val( 2S) 0.94772 -0.15764 309 C 17 S Ryd( 4S) 0.00101 1.48809 310 C 17 S Ryd( 3S) 0.00006 1.28114 311 C 17 S Ryd( 5S) 0.00001 20.81390 312 C 17 px Val( 2p) 1.00417 -0.09786 313 C 17 px Ryd( 4p) 0.00155 0.57502 314 C 17 px Ryd( 3p) 0.00038 0.39780 315 C 17 px Ryd( 5p) 0.00003 2.83572 316 C 17 py Val( 2p) 1.12067 -0.04754 317 C 17 py Ryd( 4p) 0.00562 1.00085 318 C 17 py Ryd( 3p) 0.00027 0.50158 319 C 17 py Ryd( 5p) 0.00011 3.34723 320 C 17 pz Val( 2p) 1.10343 -0.04557 321 C 17 pz Ryd( 4p) 0.00521 0.94623 322 C 17 pz Ryd( 3p) 0.00023 0.56441 323 C 17 pz Ryd( 5p) 0.00014 3.42553 324 C 17 dxy Ryd( 3d) 0.00054 1.58307 325 C 17 dxy Ryd( 4d) 0.00009 3.07231 326 C 17 dxz Ryd( 3d) 0.00029 1.57038 327 C 17 dxz Ryd( 4d) 0.00016 3.04020 328 C 17 dyz Ryd( 3d) 0.00068 2.25352 329 C 17 dyz Ryd( 4d) 0.00080 3.56688 330 C 17 dx2y2 Ryd( 3d) 0.00091 1.75219 331 C 17 dx2y2 Ryd( 4d) 0.00016 3.24273 332 C 17 dz2 Ryd( 3d) 0.00092 2.12874 333 C 17 dz2 Ryd( 4d) 0.00029 3.46410 334 C 18 S Cor( 1S) 1.99914 -10.02216 335 C 18 S Val( 2S) 0.94978 -0.15850 336 C 18 S Ryd( 3S) 0.00106 1.25138 337 C 18 S Ryd( 4S) 0.00008 2.59443 338 C 18 S Ryd( 5S) 0.00001 19.86887 339 C 18 px Val( 2p) 1.01819 -0.09909 340 C 18 px Ryd( 4p) 0.00190 0.57175 341 C 18 px Ryd( 3p) 0.00042 0.36571 342 C 18 px Ryd( 5p) 0.00002 2.82286 343 C 18 py Val( 2p) 1.14200 -0.05175 344 C 18 py Ryd( 4p) 0.00599 1.04435 345 C 18 py Ryd( 3p) 0.00031 0.41436 346 C 18 py Ryd( 5p) 0.00007 3.37979 347 C 18 pz Val( 2p) 1.07991 -0.04559 348 C 18 pz Ryd( 4p) 0.00488 0.84234 349 C 18 pz Ryd( 3p) 0.00040 0.55952 350 C 18 pz Ryd( 5p) 0.00018 3.40529 351 C 18 dxy Ryd( 3d) 0.00049 1.52123 352 C 18 dxy Ryd( 4d) 0.00014 3.00407 353 C 18 dxz Ryd( 3d) 0.00026 1.55862 354 C 18 dxz Ryd( 4d) 0.00016 3.01857 355 C 18 dyz Ryd( 3d) 0.00072 2.19497 356 C 18 dyz Ryd( 4d) 0.00059 3.48057 357 C 18 dx2y2 Ryd( 3d) 0.00088 1.69774 358 C 18 dx2y2 Ryd( 4d) 0.00021 3.17508 359 C 18 dz2 Ryd( 3d) 0.00093 2.33015 360 C 18 dz2 Ryd( 4d) 0.00042 3.46994 361 C 19 S Cor( 1S) 1.99915 -10.02369 362 C 19 S Val( 2S) 0.94671 -0.15846 363 C 19 S Ryd( 4S) 0.00103 1.47473 364 C 19 S Ryd( 3S) 0.00009 0.69870 365 C 19 S Ryd( 5S) 0.00001 21.36636 366 C 19 px Val( 2p) 1.00433 -0.09873 367 C 19 px Ryd( 4p) 0.00161 0.56373 368 C 19 px Ryd( 3p) 0.00045 0.42682 369 C 19 px Ryd( 5p) 0.00003 2.79566 370 C 19 py Val( 2p) 1.05860 -0.04671 371 C 19 py Ryd( 4p) 0.00411 0.79905 372 C 19 py Ryd( 3p) 0.00032 0.74322 373 C 19 py Ryd( 5p) 0.00016 3.28348 374 C 19 pz Val( 2p) 1.16696 -0.04981 375 C 19 pz Ryd( 4p) 0.00687 1.12900 376 C 19 pz Ryd( 3p) 0.00026 0.52346 377 C 19 pz Ryd( 5p) 0.00006 3.29136 378 C 19 dxy Ryd( 3d) 0.00049 1.74845 379 C 19 dxy Ryd( 4d) 0.00013 3.09242 380 C 19 dxz Ryd( 3d) 0.00035 1.50600 381 C 19 dxz Ryd( 4d) 0.00009 2.93115 382 C 19 dyz Ryd( 3d) 0.00077 2.12047 383 C 19 dyz Ryd( 4d) 0.00029 3.46347 384 C 19 dx2y2 Ryd( 3d) 0.00098 2.12041 385 C 19 dx2y2 Ryd( 4d) 0.00018 3.26367 386 C 19 dz2 Ryd( 3d) 0.00074 1.94554 387 C 19 dz2 Ryd( 4d) 0.00073 3.43434 388 C 20 S Cor( 1S) 1.99902 -10.01946 389 C 20 S Val( 2S) 0.93538 -0.15066 390 C 20 S Ryd( 3S) 0.00142 1.27386 391 C 20 S Ryd( 4S) 0.00003 1.56249 392 C 20 S Ryd( 5S) 0.00001 20.93776 393 C 20 px Val( 2p) 1.00726 -0.09977 394 C 20 px Ryd( 4p) 0.00121 0.67442 395 C 20 px Ryd( 3p) 0.00047 0.52484 396 C 20 px Ryd( 5p) 0.00005 2.91268 397 C 20 py Val( 2p) 1.13310 -0.05545 398 C 20 py Ryd( 4p) 0.00431 1.24840 399 C 20 py Ryd( 3p) 0.00011 0.74470 400 C 20 py Ryd( 5p) 0.00009 3.44003 401 C 20 pz Val( 2p) 1.11024 -0.04771 402 C 20 pz Ryd( 4p) 0.00444 1.06587 403 C 20 pz Ryd( 3p) 0.00022 0.53171 404 C 20 pz Ryd( 5p) 0.00014 3.33781 405 C 20 dxy Ryd( 3d) 0.00051 1.54956 406 C 20 dxy Ryd( 4d) 0.00013 3.18371 407 C 20 dxz Ryd( 3d) 0.00040 1.54344 408 C 20 dxz Ryd( 4d) 0.00011 3.20709 409 C 20 dyz Ryd( 3d) 0.00076 2.16036 410 C 20 dyz Ryd( 4d) 0.00064 3.68988 411 C 20 dx2y2 Ryd( 3d) 0.00100 1.75977 412 C 20 dx2y2 Ryd( 4d) 0.00016 3.38890 413 C 20 dz2 Ryd( 3d) 0.00091 2.08403 414 C 20 dz2 Ryd( 4d) 0.00033 3.61375 415 H 21 S Val( 1S) 0.79122 0.05495 416 H 21 S Ryd( 2S) 0.00136 0.70404 417 H 21 S Ryd( 3S) 0.00024 2.42145 418 H 21 px Ryd( 2p) 0.00020 2.03982 419 H 21 py Ryd( 2p) 0.00020 2.83279 420 H 21 pz Ryd( 2p) 0.00016 2.80402 421 H 22 S Val( 1S) 0.79440 0.05238 422 H 22 S Ryd( 2S) 0.00057 1.12265 423 H 22 S Ryd( 3S) 0.00016 1.99695 424 H 22 px Ryd( 2p) 0.00020 1.98663 425 H 22 py Ryd( 2p) 0.00006 2.54460 426 H 22 pz Ryd( 2p) 0.00039 2.89215 427 H 23 S Val( 1S) 0.79484 0.05295 428 H 23 S Ryd( 2S) 0.00048 1.10014 429 H 23 S Ryd( 3S) 0.00016 1.95758 430 H 23 px Ryd( 2p) 0.00024 2.00683 431 H 23 py Ryd( 2p) 0.00033 2.79596 432 H 23 pz Ryd( 2p) 0.00010 2.60357 433 H 24 S Val( 1S) 0.79510 0.05376 434 H 24 S Ryd( 2S) 0.00048 1.13938 435 H 24 S Ryd( 3S) 0.00017 1.95225 436 H 24 px Ryd( 2p) 0.00021 1.98755 437 H 24 py Ryd( 2p) 0.00027 2.73915 438 H 24 pz Ryd( 2p) 0.00019 2.69280 439 H 25 S Val( 1S) 0.77093 0.07792 440 H 25 S Ryd( 3S) 0.00057 1.67635 441 H 25 S Ryd( 2S) 0.00015 1.56631 442 H 25 px Ryd( 2p) 0.00020 2.05683 443 H 25 py Ryd( 2p) 0.00008 2.61120 444 H 25 pz Ryd( 2p) 0.00037 2.99554 445 C 26 S Cor( 1S) 1.99919 -10.02285 446 C 26 S Val( 2S) 1.01594 -0.21815 447 C 26 S Ryd( 3S) 0.00169 1.18215 448 C 26 S Ryd( 4S) 0.00005 2.39307 449 C 26 S Ryd( 5S) 0.00001 22.03414 450 C 26 px Val( 2p) 1.03246 -0.07660 451 C 26 px Ryd( 3p) 0.00433 0.90092 452 C 26 px Ryd( 4p) 0.00009 2.04349 453 C 26 px Ryd( 5p) 0.00007 2.37402 454 C 26 py Val( 2p) 1.14412 -0.08797 455 C 26 py Ryd( 3p) 0.00341 0.76369 456 C 26 py Ryd( 4p) 0.00013 1.82509 457 C 26 py Ryd( 5p) 0.00011 2.53328 458 C 26 pz Val( 2p) 1.18653 -0.08668 459 C 26 pz Ryd( 3p) 0.00408 0.72388 460 C 26 pz Ryd( 4p) 0.00015 1.72412 461 C 26 pz Ryd( 5p) 0.00004 2.56185 462 C 26 dxy Ryd( 3d) 0.00077 1.68702 463 C 26 dxy Ryd( 4d) 0.00016 3.51757 464 C 26 dxz Ryd( 3d) 0.00061 1.56915 465 C 26 dxz Ryd( 4d) 0.00029 3.21731 466 C 26 dyz Ryd( 3d) 0.00091 1.57116 467 C 26 dyz Ryd( 4d) 0.00015 3.24695 468 C 26 dx2y2 Ryd( 3d) 0.00098 1.68789 469 C 26 dx2y2 Ryd( 4d) 0.00027 3.56693 470 C 26 dz2 Ryd( 3d) 0.00188 1.67025 471 C 26 dz2 Ryd( 4d) 0.00013 3.53977 472 C 27 S Cor( 1S) 1.99910 -10.01472 473 C 27 S Val( 2S) 1.01669 -0.21635 474 C 27 S Ryd( 3S) 0.00180 1.15922 475 C 27 S Ryd( 4S) 0.00007 1.38990 476 C 27 S Ryd( 5S) 0.00001 22.75741 477 C 27 px Val( 2p) 1.03753 -0.07993 478 C 27 px Ryd( 3p) 0.00360 0.85383 479 C 27 px Ryd( 4p) 0.00013 0.92573 480 C 27 px Ryd( 5p) 0.00011 3.37972 481 C 27 py Val( 2p) 1.14307 -0.08423 482 C 27 py Ryd( 3p) 0.00323 0.66668 483 C 27 py Ryd( 4p) 0.00011 0.67405 484 C 27 py Ryd( 5p) 0.00010 3.35012 485 C 27 pz Val( 2p) 1.19950 -0.08488 486 C 27 pz Ryd( 4p) 0.00428 0.74931 487 C 27 pz Ryd( 3p) 0.00016 0.65379 488 C 27 pz Ryd( 5p) 0.00005 3.33021 489 C 27 dxy Ryd( 3d) 0.00089 1.61263 490 C 27 dxy Ryd( 4d) 0.00022 3.57442 491 C 27 dxz Ryd( 3d) 0.00056 1.44493 492 C 27 dxz Ryd( 4d) 0.00022 3.33524 493 C 27 dyz Ryd( 3d) 0.00116 1.45348 494 C 27 dyz Ryd( 4d) 0.00017 3.39376 495 C 27 dx2y2 Ryd( 3d) 0.00119 1.58746 496 C 27 dx2y2 Ryd( 4d) 0.00034 3.62293 497 C 27 dz2 Ryd( 3d) 0.00175 1.55693 498 C 27 dz2 Ryd( 4d) 0.00016 3.58583 499 C 28 S Cor( 1S) 1.99914 -10.15695 500 C 28 S Val( 2S) 0.86602 -0.20619 501 C 28 S Ryd( 3S) 0.00148 1.08945 502 C 28 S Ryd( 4S) 0.00010 2.48853 503 C 28 S Ryd( 5S) 0.00001 21.89332 504 C 28 px Val( 2p) 1.03109 -0.09797 505 C 28 px Ryd( 3p) 0.00499 1.06675 506 C 28 px Ryd( 4p) 0.00027 1.44554 507 C 28 px Ryd( 5p) 0.00004 2.42794 508 C 28 py Val( 2p) 0.79251 -0.08014 509 C 28 py Ryd( 3p) 0.00605 1.00655 510 C 28 py Ryd( 4p) 0.00036 1.61196 511 C 28 py Ryd( 5p) 0.00006 2.37332 512 C 28 pz Val( 2p) 0.66805 -0.06171 513 C 28 pz Ryd( 3p) 0.00974 0.90539 514 C 28 pz Ryd( 4p) 0.00031 1.63274 515 C 28 pz Ryd( 5p) 0.00004 2.38747 516 C 28 dxy Ryd( 3d) 0.00130 2.31440 517 C 28 dxy Ryd( 4d) 0.00023 3.09928 518 C 28 dxz Ryd( 3d) 0.00091 2.29005 519 C 28 dxz Ryd( 4d) 0.00038 2.83683 520 C 28 dyz Ryd( 3d) 0.00145 2.44977 521 C 28 dyz Ryd( 4d) 0.00040 2.95242 522 C 28 dx2y2 Ryd( 3d) 0.00137 2.34320 523 C 28 dx2y2 Ryd( 4d) 0.00021 3.06736 524 C 28 dz2 Ryd( 3d) 0.00180 2.52222 525 C 28 dz2 Ryd( 4d) 0.00022 3.12699 526 C 29 S Cor( 1S) 1.99921 -10.01240 527 C 29 S Val( 2S) 1.08825 -0.24837 528 C 29 S Ryd( 3S) 0.00040 1.04977 529 C 29 S Ryd( 4S) 0.00009 1.57888 530 C 29 S Ryd( 5S) 0.00000 22.38363 531 C 29 px Val( 2p) 1.15432 -0.09344 532 C 29 px Ryd( 4p) 0.00298 0.66377 533 C 29 px Ryd( 3p) 0.00018 0.40610 534 C 29 px Ryd( 5p) 0.00004 3.04626 535 C 29 py Val( 2p) 1.14730 -0.09301 536 C 29 py Ryd( 4p) 0.00201 0.64674 537 C 29 py Ryd( 3p) 0.00022 0.41074 538 C 29 py Ryd( 5p) 0.00003 3.04793 539 C 29 pz Val( 2p) 1.19637 -0.09169 540 C 29 pz Ryd( 4p) 0.00169 0.66041 541 C 29 pz Ryd( 3p) 0.00011 0.43354 542 C 29 pz Ryd( 5p) 0.00002 3.08009 543 C 29 dxy Ryd( 3d) 0.00177 1.60384 544 C 29 dxy Ryd( 4d) 0.00007 3.30771 545 C 29 dxz Ryd( 3d) 0.00080 1.44611 546 C 29 dxz Ryd( 4d) 0.00006 3.14475 547 C 29 dyz Ryd( 3d) 0.00103 1.51250 548 C 29 dyz Ryd( 4d) 0.00007 3.25160 549 C 29 dx2y2 Ryd( 3d) 0.00084 1.57180 550 C 29 dx2y2 Ryd( 4d) 0.00018 3.35010 551 C 29 dz2 Ryd( 3d) 0.00174 1.61211 552 C 29 dz2 Ryd( 4d) 0.00009 3.39091 553 H 30 S Val( 1S) 0.79489 0.03644 554 H 30 S Ryd( 2S) 0.00113 1.10708 555 H 30 S Ryd( 3S) 0.00014 1.75710 556 H 30 px Ryd( 2p) 0.00027 2.81678 557 H 30 py Ryd( 2p) 0.00012 2.13939 558 H 30 pz Ryd( 2p) 0.00013 2.06844 559 H 31 S Val( 1S) 0.79091 0.03859 560 H 31 S Ryd( 2S) 0.00084 0.92315 561 H 31 S Ryd( 3S) 0.00013 1.97243 562 H 31 px Ryd( 2p) 0.00013 2.13157 563 H 31 py Ryd( 2p) 0.00024 2.78198 564 H 31 pz Ryd( 2p) 0.00012 2.15023 565 H 32 S Val( 1S) 0.78759 0.03957 566 H 32 S Ryd( 2S) 0.00082 0.92278 567 H 32 S Ryd( 3S) 0.00013 1.96367 568 H 32 px Ryd( 2p) 0.00013 2.09741 569 H 32 py Ryd( 2p) 0.00012 2.10101 570 H 32 pz Ryd( 2p) 0.00024 2.86246 571 O 33 S Cor( 1S) 1.99974 -18.91979 572 O 33 S Val( 2S) 1.62769 -0.87157 573 O 33 S Ryd( 3S) 0.00197 1.63811 574 O 33 S Ryd( 4S) 0.00006 2.10288 575 O 33 S Ryd( 5S) 0.00000 49.28683 576 O 33 px Val( 2p) 1.86766 -0.29440 577 O 33 px Ryd( 3p) 0.00356 0.70201 578 O 33 px Ryd( 4p) 0.00083 1.07391 579 O 33 px Ryd( 5p) 0.00001 5.02804 580 O 33 py Val( 2p) 1.42196 -0.28712 581 O 33 py Ryd( 3p) 0.00271 0.87565 582 O 33 py Ryd( 4p) 0.00080 1.14470 583 O 33 py Ryd( 5p) 0.00003 4.77089 584 O 33 pz Val( 2p) 1.68893 -0.31298 585 O 33 pz Ryd( 3p) 0.00250 0.64615 586 O 33 pz Ryd( 4p) 0.00100 1.01697 587 O 33 pz Ryd( 5p) 0.00007 4.93915 588 O 33 dxy Ryd( 3d) 0.00075 1.92628 589 O 33 dxy Ryd( 4d) 0.00004 7.01102 590 O 33 dxz Ryd( 3d) 0.00287 1.85797 591 O 33 dxz Ryd( 4d) 0.00003 6.96514 592 O 33 dyz Ryd( 3d) 0.00372 2.20462 593 O 33 dyz Ryd( 4d) 0.00005 7.12890 594 O 33 dx2y2 Ryd( 3d) 0.00109 1.91363 595 O 33 dx2y2 Ryd( 4d) 0.00003 6.98482 596 O 33 dz2 Ryd( 3d) 0.00321 1.94699 597 O 33 dz2 Ryd( 4d) 0.00004 7.03943 598 C 34 S Cor( 1S) 1.99922 -10.10030 599 C 34 S Val( 2S) 1.02249 -0.25109 600 C 34 S Ryd( 4S) 0.00164 1.10331 601 C 34 S Ryd( 3S) 0.00019 1.02153 602 C 34 S Ryd( 5S) 0.00001 23.12442 603 C 34 px Val( 2p) 1.14302 -0.10012 604 C 34 px Ryd( 4p) 0.00212 0.99180 605 C 34 px Ryd( 3p) 0.00075 0.53741 606 C 34 px Ryd( 5p) 0.00008 2.62879 607 C 34 py Val( 2p) 0.98816 -0.09693 608 C 34 py Ryd( 4p) 0.00151 0.89786 609 C 34 py Ryd( 3p) 0.00025 0.42717 610 C 34 py Ryd( 5p) 0.00006 2.54872 611 C 34 pz Val( 2p) 0.87137 -0.08747 612 C 34 pz Ryd( 4p) 0.00441 0.89547 613 C 34 pz Ryd( 3p) 0.00033 0.52245 614 C 34 pz Ryd( 5p) 0.00014 2.57533 615 C 34 dxy Ryd( 3d) 0.00170 1.92451 616 C 34 dxy Ryd( 4d) 0.00013 3.15094 617 C 34 dxz Ryd( 3d) 0.00113 1.77822 618 C 34 dxz Ryd( 4d) 0.00011 2.81429 619 C 34 dyz Ryd( 3d) 0.00163 2.12730 620 C 34 dyz Ryd( 4d) 0.00017 3.31870 621 C 34 dx2y2 Ryd( 3d) 0.00140 1.86964 622 C 34 dx2y2 Ryd( 4d) 0.00019 3.01497 623 C 34 dz2 Ryd( 3d) 0.00092 1.86044 624 C 34 dz2 Ryd( 4d) 0.00020 2.97524 625 C 35 S Cor( 1S) 1.99922 -10.10135 626 C 35 S Val( 2S) 1.02245 -0.25259 627 C 35 S Ryd( 4S) 0.00157 1.13697 628 C 35 S Ryd( 3S) 0.00018 1.00129 629 C 35 S Ryd( 5S) 0.00001 23.12677 630 C 35 px Val( 2p) 1.01372 -0.09390 631 C 35 px Ryd( 4p) 0.00190 0.88459 632 C 35 px Ryd( 3p) 0.00070 0.57517 633 C 35 px Ryd( 5p) 0.00006 2.54563 634 C 35 py Val( 2p) 0.86768 -0.08810 635 C 35 py Ryd( 4p) 0.00381 0.87226 636 C 35 py Ryd( 3p) 0.00030 0.60699 637 C 35 py Ryd( 5p) 0.00014 2.55654 638 C 35 pz Val( 2p) 1.12740 -0.11149 639 C 35 pz Ryd( 4p) 0.00299 1.02349 640 C 35 pz Ryd( 3p) 0.00031 0.53504 641 C 35 pz Ryd( 5p) 0.00008 2.46384 642 C 35 dxy Ryd( 3d) 0.00167 2.02380 643 C 35 dxy Ryd( 4d) 0.00016 3.20531 644 C 35 dxz Ryd( 3d) 0.00075 1.83497 645 C 35 dxz Ryd( 4d) 0.00018 2.93656 646 C 35 dyz Ryd( 3d) 0.00139 2.00533 647 C 35 dyz Ryd( 4d) 0.00011 3.11462 648 C 35 dx2y2 Ryd( 3d) 0.00182 1.81313 649 C 35 dx2y2 Ryd( 4d) 0.00009 2.82860 650 C 35 dz2 Ryd( 3d) 0.00109 1.93094 651 C 35 dz2 Ryd( 4d) 0.00024 3.11339 652 O 36 S Cor( 1S) 1.99974 -18.92077 653 O 36 S Val( 2S) 1.62623 -0.87698 654 O 36 S Ryd( 3S) 0.00161 1.66387 655 O 36 S Ryd( 4S) 0.00002 1.95913 656 O 36 S Ryd( 5S) 0.00000 49.32964 657 O 36 px Val( 2p) 1.74454 -0.29941 658 O 36 px Ryd( 3p) 0.00238 0.71971 659 O 36 px Ryd( 4p) 0.00084 1.12082 660 O 36 px Ryd( 5p) 0.00002 4.93891 661 O 36 py Val( 2p) 1.67066 -0.29924 662 O 36 py Ryd( 3p) 0.00347 0.74057 663 O 36 py Ryd( 4p) 0.00076 1.11168 664 O 36 py Ryd( 5p) 0.00002 4.91829 665 O 36 pz Val( 2p) 1.55217 -0.31125 666 O 36 pz Ryd( 3p) 0.00259 0.72493 667 O 36 pz Ryd( 4p) 0.00121 1.04829 668 O 36 pz Ryd( 5p) 0.00006 4.88051 669 O 36 dxy Ryd( 3d) 0.00301 1.98754 670 O 36 dxy Ryd( 4d) 0.00001 7.01218 671 O 36 dxz Ryd( 3d) 0.00187 1.90141 672 O 36 dxz Ryd( 4d) 0.00005 7.00219 673 O 36 dyz Ryd( 3d) 0.00201 1.95278 674 O 36 dyz Ryd( 4d) 0.00005 7.04293 675 O 36 dx2y2 Ryd( 3d) 0.00133 1.81322 676 O 36 dx2y2 Ryd( 4d) 0.00004 6.95816 677 O 36 dz2 Ryd( 3d) 0.00398 2.15433 678 O 36 dz2 Ryd( 4d) 0.00004 7.10319 679 H 37 S Val( 1S) 0.80889 0.01191 680 H 37 S Ryd( 2S) 0.00078 0.73197 681 H 37 S Ryd( 3S) 0.00019 2.18065 682 H 37 px Ryd( 2p) 0.00007 2.20231 683 H 37 py Ryd( 2p) 0.00014 2.29439 684 H 37 pz Ryd( 2p) 0.00039 2.80890 685 H 38 S Val( 1S) 0.83481 0.00556 686 H 38 S Ryd( 2S) 0.00144 0.78053 687 H 38 S Ryd( 3S) 0.00021 2.15020 688 H 38 px Ryd( 2p) 0.00035 2.88202 689 H 38 py Ryd( 2p) 0.00012 2.23776 690 H 38 pz Ryd( 2p) 0.00015 2.18429 691 H 39 S Val( 1S) 0.83544 0.00802 692 H 39 S Ryd( 2S) 0.00152 0.83182 693 H 39 S Ryd( 3S) 0.00026 2.11322 694 H 39 px Ryd( 2p) 0.00024 2.49974 695 H 39 py Ryd( 2p) 0.00024 2.60022 696 H 39 pz Ryd( 2p) 0.00013 2.17858 697 H 40 S Val( 1S) 0.81611 0.01104 698 H 40 S Ryd( 2S) 0.00107 0.61818 699 H 40 S Ryd( 3S) 0.00024 2.22108 700 H 40 px Ryd( 2p) 0.00026 2.56921 701 H 40 py Ryd( 2p) 0.00023 2.49452 702 H 40 pz Ryd( 2p) 0.00012 2.23401 703 H 41 S Val( 1S) 0.77984 0.05115 704 H 41 S Ryd( 2S) 0.00084 1.44287 705 H 41 S Ryd( 3S) 0.00015 1.69709 706 H 41 px Ryd( 2p) 0.00017 2.42066 707 H 41 py Ryd( 2p) 0.00023 2.88595 708 H 41 pz Ryd( 2p) 0.00013 2.32990 709 H 42 S Val( 1S) 0.77630 0.05423 710 H 42 S Ryd( 2S) 0.00097 1.38132 711 H 42 S Ryd( 3S) 0.00026 1.74596 712 H 42 px Ryd( 2p) 0.00018 2.40319 713 H 42 py Ryd( 2p) 0.00013 2.27244 714 H 42 pz Ryd( 2p) 0.00026 2.96303 715 H 43 S Val( 1S) 0.79109 0.04439 716 H 43 S Ryd( 2S) 0.00142 1.56535 717 H 43 S Ryd( 3S) 0.00024 1.65519 718 H 43 px Ryd( 2p) 0.00019 2.49048 719 H 43 py Ryd( 2p) 0.00022 2.88307 720 H 43 pz Ryd( 2p) 0.00013 2.29962 721 H 44 S Val( 1S) 0.78464 0.04996 722 H 44 S Ryd( 2S) 0.00218 0.69160 723 H 44 S Ryd( 3S) 0.00025 2.47543 724 H 44 px Ryd( 2p) 0.00019 2.43714 725 H 44 py Ryd( 2p) 0.00012 2.27052 726 H 44 pz Ryd( 2p) 0.00021 3.02144 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 15 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom H 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom H 10 Population inversion found on atom H 14 Population inversion found on atom C 15 Population inversion found on atom C 16 Population inversion found on atom C 17 Population inversion found on atom C 18 Population inversion found on atom C 19 Population inversion found on atom C 20 Population inversion found on atom H 25 Population inversion found on atom C 27 Population inversion found on atom C 29 Population inversion found on atom C 34 Population inversion found on atom C 35 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.25861 1.99889 3.71057 0.03192 5.74139 O 2 -0.75519 1.99978 6.73540 0.02002 8.75519 H 3 0.47098 0.00000 0.52669 0.00233 0.52902 C 4 -0.05398 1.99894 4.02768 0.02736 6.05398 C 5 -0.21004 1.99902 4.19369 0.01733 6.21004 C 6 -0.19726 1.99915 4.17812 0.01999 6.19726 C 7 -0.20373 1.99914 4.18457 0.02002 6.20373 C 8 -0.19618 1.99915 4.17735 0.01968 6.19618 C 9 -0.18680 1.99903 4.16919 0.01858 6.18680 H 10 0.22045 0.00000 0.77813 0.00143 0.77955 H 11 0.20541 0.00000 0.79322 0.00137 0.79459 H 12 0.20505 0.00000 0.79367 0.00128 0.79495 H 13 0.20399 0.00000 0.79464 0.00137 0.79601 H 14 0.20754 0.00000 0.79103 0.00142 0.79246 C 15 -0.04228 1.99892 4.01476 0.02860 6.04228 C 16 -0.20250 1.99900 4.18473 0.01877 6.20250 C 17 -0.19459 1.99915 4.17598 0.01946 6.19459 C 18 -0.20914 1.99914 4.18988 0.02012 6.20914 C 19 -0.19548 1.99915 4.17660 0.01974 6.19548 C 20 -0.20245 1.99902 4.18599 0.01745 6.20245 H 21 0.20662 0.00000 0.79122 0.00216 0.79338 H 22 0.20421 0.00000 0.79440 0.00139 0.79579 H 23 0.20384 0.00000 0.79484 0.00132 0.79616 H 24 0.20359 0.00000 0.79510 0.00132 0.79641 H 25 0.22770 0.00000 0.77093 0.00137 0.77230 C 26 -0.39853 1.99919 4.37904 0.02029 6.39853 C 27 -0.41617 1.99910 4.39680 0.02028 6.41617 C 28 0.61145 1.99914 3.35767 0.03173 5.38855 C 29 -0.59988 1.99921 4.58625 0.01443 6.59988 H 30 0.20334 0.00000 0.79489 0.00177 0.79666 H 31 0.20763 0.00000 0.79091 0.00146 0.79237 H 32 0.21097 0.00000 0.78759 0.00144 0.78903 O 33 -0.63136 1.99974 6.60625 0.02537 8.63136 C 34 -0.04333 1.99922 4.02505 0.01907 6.04333 C 35 -0.05004 1.99922 4.03125 0.01957 6.05004 O 36 -0.61872 1.99974 6.59360 0.02538 8.61872 H 37 0.18953 0.00000 0.80889 0.00157 0.81047 H 38 0.16293 0.00000 0.83481 0.00227 0.83707 H 39 0.16218 0.00000 0.83544 0.00238 0.83782 H 40 0.18197 0.00000 0.81611 0.00192 0.81803 H 41 0.21865 0.00000 0.77984 0.00152 0.78135 H 42 0.22190 0.00000 0.77630 0.00180 0.77810 H 43 0.20672 0.00000 0.79109 0.00220 0.79328 H 44 0.21240 0.00000 0.78464 0.00295 0.78760 ======================================================================= * Total * -0.00000 43.98205 115.50480 0.51316 160.00000 Natural Population -------------------------------------------------------- Core 43.98205 ( 99.9592% of 44) Valence 115.50480 ( 99.5731% of 116) Natural Minimal Basis 159.48684 ( 99.6793% of 160) Natural Rydberg Basis 0.51316 ( 0.3207% of 160) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.87)2p( 2.84)3p( 0.02)3d( 0.01) O 2 [core]2S( 1.68)2p( 5.06)3p( 0.01)3d( 0.01) H 3 1S( 0.53) C 4 [core]2S( 0.88)2p( 3.14)4p( 0.02) C 5 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 9 [core]2S( 0.94)2p( 3.23)4p( 0.01) H 10 1S( 0.78) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.79) C 15 [core]2S( 0.88)2p( 3.13)4p( 0.02) C 16 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 17 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 18 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 19 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 20 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 21 1S( 0.79) H 22 1S( 0.79) H 23 1S( 0.79) H 24 1S( 0.80) H 25 1S( 0.77) C 26 [core]2S( 1.02)2p( 3.36)3p( 0.01)3d( 0.01) C 27 [core]2S( 1.02)2p( 3.38)3p( 0.01)3d( 0.01) C 28 [core]2S( 0.87)2p( 2.49)3p( 0.02)3d( 0.01) C 29 [core]2S( 1.09)2p( 3.50)3d( 0.01)4p( 0.01) H 30 1S( 0.79) H 31 1S( 0.79) H 32 1S( 0.79) O 33 [core]2S( 1.63)2p( 4.98)3p( 0.01)3d( 0.01) C 34 [core]2S( 1.02)2p( 3.00)3d( 0.01)4p( 0.01) C 35 [core]2S( 1.02)2p( 3.01)3d( 0.01)4p( 0.01) O 36 [core]2S( 1.63)2p( 4.97)3p( 0.01)3d( 0.01) H 37 1S( 0.81) H 38 1S( 0.83) H 39 1S( 0.84) H 40 1S( 0.82) H 41 1S( 0.78) H 42 1S( 0.78) H 43 1S( 0.79) H 44 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) 1.90 152.71247 7.28753 22 46 0 12 6 6 0.46 2(2) 1.90 152.71247 7.28753 22 46 0 12 6 6 0.46 3(1) 1.80 152.71247 7.28753 22 46 0 12 6 6 0.46 4(2) 1.80 152.71247 7.28753 22 46 0 12 6 6 0.46 5(1) 1.70 152.71247 7.28753 22 46 0 12 6 6 0.46 6(2) 1.70 152.71247 7.28753 22 46 0 12 6 6 0.46 7(1) 1.60 156.70265 3.29735 22 52 0 6 0 6 0.42 8(2) 1.60 156.01318 3.98682 22 51 0 7 1 6 0.45 9(3) 1.60 156.70265 3.29735 22 52 0 6 0 6 0.42 10(1) 1.50 156.70265 3.29735 22 52 0 6 0 6 0.42 11(2) 1.50 156.01318 3.98682 22 51 0 7 1 6 0.45 12(3) 1.50 156.70265 3.29735 22 52 0 6 0 6 0.42 13(1) 1.60 156.70265 3.29735 22 52 0 6 0 6 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 15 -------------------------------------------------------- Core 43.98206 ( 99.959% of 44) Valence Lewis 112.72059 ( 97.173% of 116) ================== ============================ Total Lewis 156.70265 ( 97.939% of 160) ----------------------------------------------------- Valence non-Lewis 2.95793 ( 1.849% of 160) Rydberg non-Lewis 0.33942 ( 0.212% of 160) ================== ============================ Total non-Lewis 3.29735 ( 2.061% of 160) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98782) BD ( 1) C 1 - O 2 ( 32.75%) 0.5723* C 1 s( 18.59%)p 4.37( 81.29%)d 0.01( 0.12%) -0.0001 0.4299 -0.0284 0.0168 -0.0013 -0.0104 0.0010 -0.0014 0.0028 0.0569 -0.0116 0.0027 0.0018 -0.8993 0.0254 -0.0007 -0.0063 -0.0021 -0.0020 -0.0016 -0.0008 -0.0015 0.0071 0.0021 0.0026 0.0311 -0.0122 ( 67.25%) 0.8201* O 2 s( 31.42%)p 2.18( 68.40%)d 0.01( 0.18%) 0.0000 0.5605 0.0003 -0.0033 -0.0002 0.0022 0.0008 0.0006 0.0005 -0.0840 0.0043 0.0055 0.0015 0.8227 -0.0092 -0.0037 -0.0033 0.0024 -0.0002 -0.0024 -0.0001 -0.0202 -0.0009 -0.0074 0.0006 0.0361 0.0022 2. (1.96472) BD ( 1) C 1 - C 4 ( 50.10%) 0.7078* C 1 s( 27.32%)p 2.66( 72.61%)d 0.00( 0.07%) 0.0001 0.5226 0.0094 -0.0032 -0.0019 0.5537 0.0074 0.0012 -0.0006 -0.6145 -0.0018 -0.0052 0.0028 0.2041 0.0113 -0.0044 0.0002 -0.0188 0.0010 0.0088 0.0014 -0.0070 -0.0004 -0.0020 -0.0006 -0.0133 -0.0027 ( 49.90%) 0.7064* C 4 s( 30.96%)p 2.23( 68.98%)d 0.00( 0.06%) 0.0001 0.5562 0.0050 -0.0136 0.0003 -0.5668 -0.0139 0.0068 0.0007 0.5755 0.0248 -0.0088 -0.0019 -0.1908 0.0018 0.0050 0.0009 -0.0155 -0.0104 0.0021 0.0067 -0.0094 0.0001 -0.0001 -0.0010 -0.0092 -0.0038 3. (1.95883) BD ( 1) C 1 - C 15 ( 50.44%) 0.7102* C 1 s( 26.72%)p 2.74( 73.21%)d 0.00( 0.08%) 0.0002 0.5166 0.0165 0.0010 0.0002 0.2520 0.0021 -0.0027 0.0015 0.7637 0.0040 -0.0008 -0.0009 0.2917 0.0131 -0.0048 0.0017 0.0112 -0.0010 0.0048 0.0001 0.0139 0.0005 -0.0133 0.0016 -0.0142 -0.0064 ( 49.56%) 0.7040* C 15 s( 30.84%)p 2.24( 69.10%)d 0.00( 0.06%) 0.0002 0.5552 -0.0127 -0.0083 0.0002 -0.2406 -0.0082 0.0041 -0.0002 -0.7328 -0.0276 0.0049 0.0006 -0.3085 0.0003 0.0053 -0.0005 0.0105 0.0033 0.0049 0.0012 0.0098 0.0075 -0.0141 -0.0038 -0.0017 -0.0071 4. (1.96864) BD ( 1) C 1 - C 26 ( 51.02%) 0.7143* C 1 s( 27.41%)p 2.65( 72.55%)d 0.00( 0.04%) 0.0001 0.5235 -0.0067 -0.0062 0.0025 -0.7930 -0.0050 0.0020 -0.0014 -0.1871 0.0055 -0.0003 -0.0009 0.2476 0.0140 -0.0014 0.0036 0.0064 -0.0013 -0.0105 0.0006 -0.0014 0.0005 0.0131 -0.0026 -0.0105 -0.0018 ( 48.98%) 0.6998* C 26 s( 27.73%)p 2.60( 72.16%)d 0.00( 0.11%) 0.0003 0.5265 0.0044 -0.0030 -0.0003 0.7848 0.0061 0.0004 -0.0032 0.1953 0.0067 -0.0006 0.0009 -0.2595 0.0093 0.0022 0.0017 0.0125 0.0002 -0.0171 0.0005 -0.0065 0.0030 0.0209 0.0010 -0.0141 0.0026 5. (1.98701) BD ( 1) O 2 - H 3 ( 73.74%) 0.8587* O 2 s( 20.43%)p 3.88( 79.27%)d 0.01( 0.30%) 0.0001 -0.4519 0.0042 -0.0015 0.0000 0.1624 -0.0016 0.0009 -0.0002 0.7847 -0.0081 0.0022 -0.0010 0.3864 -0.0334 0.0066 0.0005 -0.0182 -0.0003 -0.0020 -0.0006 -0.0107 -0.0036 0.0449 0.0003 0.0228 0.0021 ( 26.26%) 0.5124* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0029 0.0007 -0.0037 -0.0215 -0.0042 6. (1.97245) BD ( 1) C 4 - C 5 ( 50.54%) 0.7109* C 4 s( 35.05%)p 1.85( 64.88%)d 0.00( 0.07%) -0.0000 0.5919 -0.0043 0.0105 -0.0001 -0.1849 0.0143 0.0016 -0.0005 -0.5787 0.0037 -0.0046 -0.0015 0.5286 -0.0105 0.0007 0.0021 -0.0021 0.0081 -0.0072 -0.0012 -0.0202 -0.0079 -0.0035 -0.0084 -0.0027 0.0058 ( 49.46%) 0.7033* C 5 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) 0.0001 0.6008 0.0051 0.0001 0.0013 0.1265 0.0195 -0.0027 0.0029 0.5938 -0.0114 -0.0054 -0.0003 -0.5184 -0.0002 0.0061 -0.0010 0.0017 0.0052 -0.0137 0.0026 -0.0266 -0.0039 -0.0030 -0.0083 -0.0024 0.0047 7. (1.67047) BD ( 2) C 4 - C 5 ( 50.11%) 0.7079* C 4 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0012 -0.0072 -0.0035 -0.0006 0.3316 0.0008 0.0050 -0.0002 0.5755 0.0006 0.0024 -0.0004 0.7473 0.0009 0.0025 -0.0009 -0.0005 -0.0029 0.0048 0.0024 -0.0058 -0.0017 0.0079 0.0042 0.0074 0.0079 ( 49.89%) 0.7064* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0009 0.0018 0.0006 -0.0002 0.3310 -0.0005 0.0007 0.0007 0.5790 0.0036 0.0017 0.0026 0.7449 0.0056 0.0027 0.0027 0.0078 0.0026 0.0038 0.0006 -0.0007 0.0004 -0.0014 -0.0006 -0.0152 -0.0029 8. (1.97066) BD ( 1) C 4 - C 9 ( 50.69%) 0.7120* C 4 s( 33.90%)p 1.95( 66.02%)d 0.00( 0.08%) 0.0000 0.5822 -0.0017 0.0055 -0.0002 0.7304 -0.0067 0.0051 0.0028 0.0393 -0.0073 -0.0039 0.0002 -0.3535 0.0107 0.0004 -0.0013 -0.0056 0.0050 -0.0133 -0.0084 -0.0110 0.0061 0.0124 0.0101 -0.0084 -0.0003 ( 49.31%) 0.7022* C 9 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) 0.0001 0.5976 0.0047 -0.0006 0.0009 -0.7299 0.0078 0.0067 -0.0004 -0.0090 -0.0167 0.0010 -0.0019 0.3292 0.0096 -0.0045 0.0016 0.0000 0.0026 -0.0215 -0.0036 -0.0149 0.0078 0.0153 0.0072 -0.0081 0.0001 9. (1.97704) BD ( 1) C 5 - C 6 ( 50.40%) 0.7099* C 5 s( 35.69%)p 1.80( 64.22%)d 0.00( 0.10%) -0.0000 0.5972 0.0159 -0.0008 -0.0005 0.5440 0.0140 -0.0056 -0.0000 -0.5554 0.0295 0.0022 0.0006 0.1893 -0.0290 0.0018 -0.0004 -0.0204 -0.0067 -0.0032 0.0075 -0.0135 0.0034 0.0071 -0.0026 -0.0136 -0.0019 ( 49.60%) 0.7043* C 6 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.12%) 0.0001 0.5979 -0.0081 -0.0007 0.0010 -0.5707 0.0373 0.0045 -0.0006 0.5363 0.0078 -0.0093 0.0029 -0.1609 -0.0225 0.0062 -0.0017 -0.0216 -0.0064 0.0009 0.0068 -0.0204 0.0056 -0.0014 -0.0003 -0.0124 -0.0021 10. (1.97699) BD ( 1) C 5 - H 14 ( 60.44%) 0.7774* C 5 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.05%) 0.0004 -0.5296 0.0173 -0.0004 0.0008 0.7594 0.0120 0.0007 -0.0024 0.0474 -0.0045 0.0004 0.0015 -0.3736 -0.0019 -0.0004 -0.0004 0.0019 -0.0037 0.0121 0.0066 0.0014 -0.0022 -0.0134 -0.0071 0.0058 0.0003 ( 39.56%) 0.6290* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0004 -0.0171 -0.0010 0.0085 11. (1.97884) BD ( 1) C 6 - C 7 ( 50.08%) 0.7077* C 6 s( 35.95%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0001 0.5994 -0.0124 -0.0021 -0.0005 0.7270 -0.0294 -0.0075 0.0007 0.0065 0.0325 -0.0052 0.0022 -0.3297 -0.0121 0.0068 -0.0020 -0.0000 0.0028 -0.0217 -0.0031 -0.0138 0.0079 0.0153 0.0071 -0.0073 0.0000 ( 49.92%) 0.7065* C 7 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) 0.0000 0.5980 -0.0108 -0.0014 0.0001 -0.7112 0.0066 -0.0120 -0.0015 -0.0565 0.0337 0.0040 0.0010 0.3604 -0.0292 0.0028 -0.0002 -0.0075 0.0058 -0.0185 -0.0039 -0.0100 0.0069 0.0188 0.0054 -0.0115 0.0018 12. (1.67459) BD ( 2) C 6 - C 7 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0003 -0.0004 0.0015 0.0001 0.3326 0.0054 0.0048 -0.0003 0.5772 0.0097 0.0081 -0.0001 0.7453 0.0133 0.0111 -0.0001 0.0071 0.0040 0.0026 0.0033 0.0001 -0.0009 -0.0014 0.0009 -0.0122 -0.0049 ( 50.00%) 0.7071* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0008 -0.0005 -0.0004 -0.0002 0.3321 0.0060 -0.0049 0.0008 0.5782 0.0105 -0.0076 0.0011 0.7447 0.0141 -0.0112 0.0012 -0.0057 -0.0032 -0.0101 -0.0036 0.0056 0.0017 -0.0085 -0.0024 0.0008 0.0030 13. (1.97911) BD ( 1) C 6 - H 13 ( 60.26%) 0.7763* C 6 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.04%) 0.0004 -0.5302 -0.0169 -0.0026 0.0004 0.1791 0.0033 0.0004 -0.0012 0.6142 0.0116 0.0014 -0.0012 -0.5554 -0.0106 -0.0020 0.0017 -0.0067 -0.0036 0.0050 0.0012 0.0135 0.0083 0.0071 0.0062 -0.0034 -0.0026 ( 39.74%) 0.6304* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 -0.0008 -0.0045 -0.0147 0.0134 14. (1.97874) BD ( 1) C 7 - C 8 ( 49.99%) 0.7070* C 7 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) -0.0000 -0.5966 0.0100 0.0019 -0.0000 -0.1882 0.0416 0.0024 0.0012 -0.5712 -0.0009 -0.0106 -0.0013 0.5282 -0.0178 0.0072 0.0005 0.0031 -0.0078 0.0078 -0.0007 0.0288 0.0012 0.0079 0.0061 0.0029 -0.0055 ( 50.01%) 0.7072* C 8 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) -0.0000 -0.5971 0.0126 0.0018 0.0006 0.1319 0.0339 -0.0069 0.0027 0.5956 -0.0292 -0.0056 0.0000 -0.5176 0.0077 0.0078 -0.0014 -0.0035 -0.0051 0.0146 -0.0030 0.0270 0.0027 0.0031 0.0079 0.0015 -0.0048 15. (1.97940) BD ( 1) C 7 - H 12 ( 60.32%) 0.7766* C 7 s( 28.49%)p 2.51( 71.47%)d 0.00( 0.04%) -0.0004 0.5335 0.0171 0.0030 -0.0001 0.5880 0.0110 -0.0018 -0.0014 -0.5780 -0.0108 0.0014 0.0014 0.1860 0.0035 -0.0010 -0.0004 -0.0151 -0.0088 0.0062 0.0041 -0.0034 -0.0012 -0.0005 -0.0002 -0.0074 -0.0042 ( 39.68%) 0.6299* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0009 -0.0141 0.0139 -0.0046 16. (1.97761) BD ( 1) C 8 - C 9 ( 49.76%) 0.7054* C 8 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0001 0.5999 -0.0081 -0.0006 0.0009 -0.5414 -0.0152 0.0109 -0.0035 0.5537 -0.0291 -0.0047 0.0009 -0.1928 0.0291 -0.0004 0.0007 -0.0225 -0.0063 -0.0027 0.0079 -0.0132 0.0032 0.0080 -0.0035 -0.0154 -0.0012 ( 50.24%) 0.7088* C 9 s( 35.90%)p 1.78( 64.00%)d 0.00( 0.10%) -0.0000 0.5989 0.0182 -0.0005 -0.0002 0.5682 -0.0373 -0.0014 0.0000 -0.5392 -0.0082 0.0052 0.0000 0.1564 0.0227 -0.0035 0.0005 -0.0195 -0.0071 -0.0002 0.0070 -0.0186 0.0043 -0.0014 -0.0003 -0.0116 -0.0025 17. (1.66612) BD ( 2) C 8 - C 9 ( 50.69%) 0.7119* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0026 -0.0009 0.0006 -0.0000 0.3285 0.0060 0.0049 0.0004 0.5783 0.0090 0.0076 0.0012 0.7463 0.0119 0.0090 0.0012 -0.0077 -0.0014 -0.0110 -0.0031 0.0051 0.0021 -0.0079 -0.0030 0.0034 -0.0003 ( 49.31%) 0.7022* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0029 0.0022 -0.0002 -0.0003 0.3332 0.0015 0.0063 0.0011 0.5720 0.0056 0.0070 0.0013 0.7491 0.0059 0.0101 0.0018 -0.0053 0.0019 0.0035 0.0047 -0.0053 -0.0025 0.0076 0.0046 0.0114 0.0025 18. (1.97915) BD ( 1) C 8 - H 11 ( 60.34%) 0.7768* C 8 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) -0.0004 0.5307 0.0171 0.0022 -0.0003 0.7612 0.0143 0.0020 -0.0020 0.0416 0.0002 0.0002 -0.0005 -0.3692 -0.0067 -0.0008 0.0011 0.0026 0.0016 -0.0122 -0.0070 -0.0001 0.0021 0.0122 0.0082 -0.0030 -0.0020 ( 39.66%) 0.6298* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0008 -0.0182 -0.0013 0.0089 19. (1.97702) BD ( 1) C 9 - H 10 ( 61.08%) 0.7816* C 9 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.05%) -0.0004 0.5312 -0.0187 0.0009 -0.0006 0.1779 -0.0015 0.0011 0.0016 0.6167 0.0106 0.0007 -0.0026 -0.5521 -0.0074 -0.0014 0.0006 0.0014 0.0054 -0.0038 -0.0012 -0.0171 -0.0058 -0.0080 -0.0057 0.0005 0.0037 ( 38.92%) 0.6238* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0004 -0.0030 -0.0143 0.0128 20. (1.97089) BD ( 1) C 15 - C 16 ( 50.84%) 0.7131* C 15 s( 34.95%)p 1.86( 64.98%)d 0.00( 0.07%) -0.0000 0.5911 0.0123 0.0016 -0.0004 0.1203 -0.0008 0.0026 0.0007 0.6194 -0.0013 0.0089 0.0022 -0.5013 0.0178 0.0010 -0.0014 0.0083 -0.0016 0.0002 -0.0046 -0.0115 -0.0127 -0.0164 0.0000 0.0045 -0.0029 ( 49.16%) 0.7011* C 16 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) 0.0001 0.5972 0.0055 -0.0017 0.0007 -0.1311 0.0057 0.0012 0.0004 -0.6423 0.0158 0.0037 0.0005 0.4602 0.0167 -0.0049 0.0033 0.0099 -0.0011 -0.0003 -0.0037 -0.0180 -0.0095 -0.0197 -0.0003 0.0130 -0.0055 21. (1.65640) BD ( 2) C 15 - C 16 ( 50.62%) 0.7114* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0038 0.0019 0.0012 -0.0001 0.9576 0.0028 0.0025 -0.0020 -0.2698 -0.0013 -0.0011 0.0005 -0.0991 -0.0002 -0.0012 0.0000 0.0126 0.0061 0.0007 -0.0049 -0.0016 0.0007 0.0067 0.0037 -0.0000 0.0007 ( 49.38%) 0.7027* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0008 0.0003 0.0002 0.9586 0.0047 0.0027 0.0031 -0.2663 -0.0001 -0.0014 -0.0008 -0.0986 -0.0008 -0.0006 -0.0002 -0.0066 -0.0022 0.0180 0.0020 -0.0047 -0.0001 -0.0017 -0.0013 -0.0027 -0.0007 22. (1.97042) BD ( 1) C 15 - C 20 ( 50.53%) 0.7109* C 15 s( 34.11%)p 1.93( 65.80%)d 0.00( 0.08%) -0.0000 0.5840 0.0051 0.0071 0.0000 0.1007 0.0002 0.0008 0.0002 0.0717 0.0077 0.0042 0.0002 0.8015 -0.0124 0.0017 0.0026 0.0071 -0.0049 0.0055 0.0017 0.0043 0.0019 -0.0105 0.0083 0.0203 0.0108 ( 49.47%) 0.7033* C 20 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0001 0.6004 0.0059 0.0003 0.0002 -0.1154 0.0046 0.0003 0.0003 -0.1152 0.0190 -0.0009 0.0014 -0.7819 -0.0000 0.0075 -0.0016 0.0069 -0.0038 0.0061 0.0015 -0.0004 0.0037 -0.0111 0.0073 0.0256 0.0073 23. (1.97653) BD ( 1) C 16 - C 17 ( 50.27%) 0.7090* C 16 s( 35.60%)p 1.81( 64.30%)d 0.00( 0.10%) -0.0000 0.5965 0.0168 0.0002 -0.0002 0.2275 -0.0053 -0.0012 0.0001 0.7128 -0.0312 -0.0038 -0.0000 0.2846 0.0326 -0.0059 0.0009 0.0136 0.0013 0.0071 0.0005 0.0139 0.0065 -0.0199 -0.0009 0.0053 -0.0086 ( 49.73%) 0.7052* C 17 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0001 0.5986 -0.0066 -0.0007 0.0010 -0.2241 0.0035 0.0034 -0.0007 -0.6944 -0.0027 0.0116 -0.0029 -0.3257 0.0433 -0.0002 0.0010 0.0162 0.0002 0.0046 0.0011 0.0073 0.0085 -0.0254 0.0012 -0.0025 -0.0067 24. (1.97648) BD ( 1) C 16 - H 25 ( 61.44%) 0.7838* C 16 s( 28.58%)p 2.50( 71.37%)d 0.00( 0.05%) 0.0004 -0.5343 0.0179 -0.0012 0.0005 0.1077 0.0020 0.0002 -0.0010 0.0792 0.0019 -0.0010 -0.0028 0.8341 0.0113 0.0005 -0.0018 -0.0024 0.0021 -0.0050 -0.0014 -0.0049 -0.0017 0.0025 -0.0038 -0.0178 -0.0086 ( 38.56%) 0.6210* H 25 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0004 -0.0028 -0.0037 -0.0189 25. (1.97890) BD ( 1) C 17 - C 18 ( 50.00%) 0.7071* C 17 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0001 0.5991 -0.0132 -0.0019 -0.0007 0.1089 -0.0129 -0.0003 -0.0005 0.1140 -0.0412 0.0037 -0.0021 0.7828 -0.0138 -0.0100 0.0016 0.0063 -0.0040 0.0054 0.0014 -0.0021 0.0046 -0.0106 0.0076 0.0279 0.0057 ( 50.00%) 0.7071* C 18 s( 35.80%)p 1.79( 64.09%)d 0.00( 0.11%) 0.0000 0.5982 -0.0108 -0.0013 0.0000 -0.0953 -0.0078 -0.0027 -0.0006 -0.0557 -0.0370 -0.0066 -0.0016 -0.7915 0.0253 -0.0113 -0.0011 0.0081 -0.0047 0.0080 0.0004 0.0078 0.0008 -0.0117 0.0081 0.0253 0.0066 26. (1.67355) BD ( 2) C 17 - C 18 ( 49.68%) 0.7048* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 -0.0002 0.0009 0.0001 0.9592 0.0159 0.0147 -0.0002 -0.2648 -0.0041 -0.0033 -0.0002 -0.0949 -0.0019 -0.0021 0.0000 -0.0068 -0.0007 0.0122 0.0068 -0.0026 -0.0019 -0.0028 0.0005 -0.0020 -0.0011 ( 50.32%) 0.7094* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 -0.0003 0.0006 0.0001 0.9588 0.0182 -0.0129 0.0014 -0.2658 -0.0049 0.0031 -0.0005 -0.0964 -0.0020 0.0018 0.0001 -0.0086 -0.0014 -0.0097 -0.0058 0.0038 0.0018 -0.0064 -0.0015 0.0019 0.0009 27. (1.97903) BD ( 1) C 17 - H 24 ( 60.24%) 0.7761* C 17 s( 28.11%)p 2.56( 71.85%)d 0.00( 0.04%) -0.0004 0.5299 0.0166 0.0023 -0.0003 0.1301 0.0025 0.0007 -0.0001 0.6575 0.0121 0.0016 -0.0012 -0.5186 -0.0089 -0.0015 0.0014 0.0029 0.0013 -0.0032 -0.0025 -0.0154 -0.0098 -0.0080 -0.0040 0.0010 -0.0012 ( 39.76%) 0.6306* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0009 -0.0031 -0.0156 0.0124 28. (1.97853) BD ( 1) C 18 - C 19 ( 49.91%) 0.7065* C 18 s( 35.59%)p 1.81( 64.30%)d 0.00( 0.11%) 0.0000 0.5965 -0.0105 -0.0018 -0.0000 -0.1179 -0.0065 -0.0032 -0.0005 -0.6078 -0.0075 -0.0119 -0.0018 0.5074 -0.0441 0.0026 -0.0004 0.0123 -0.0027 -0.0008 -0.0036 -0.0155 -0.0098 -0.0236 0.0026 0.0041 -0.0031 ( 50.09%) 0.7077* C 19 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0123 -0.0023 -0.0005 0.1277 -0.0128 -0.0004 -0.0003 0.6432 -0.0382 -0.0050 -0.0002 -0.4569 -0.0207 0.0106 -0.0033 0.0093 -0.0018 -0.0008 -0.0034 -0.0192 -0.0077 -0.0192 0.0015 0.0124 -0.0063 29. (1.97946) BD ( 1) C 18 - H 23 ( 60.26%) 0.7763* C 18 s( 28.48%)p 2.51( 71.48%)d 0.00( 0.04%) -0.0004 0.5333 0.0175 0.0028 -0.0000 0.2385 0.0044 -0.0007 -0.0005 0.7446 0.0138 -0.0020 -0.0017 0.3214 0.0060 -0.0008 -0.0009 0.0073 0.0040 0.0032 0.0018 0.0112 0.0069 -0.0098 -0.0053 -0.0064 -0.0045 ( 39.74%) 0.6304* H 23 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0009 -0.0057 -0.0178 -0.0077 30. (1.97707) BD ( 1) C 19 - C 20 ( 49.60%) 0.7043* C 19 s( 35.89%)p 1.78( 64.00%)d 0.00( 0.11%) 0.0001 0.5990 -0.0084 0.0004 0.0010 -0.2252 0.0050 0.0029 -0.0008 -0.7125 0.0307 0.0070 -0.0015 -0.2820 -0.0314 0.0100 -0.0038 0.0143 0.0007 0.0079 -0.0003 0.0160 0.0051 -0.0207 -0.0003 0.0054 -0.0100 ( 50.40%) 0.7099* C 20 s( 35.98%)p 1.78( 63.93%)d 0.00( 0.09%) 0.0000 0.5996 0.0180 -0.0002 -0.0002 0.2211 -0.0035 -0.0018 0.0004 0.6945 0.0031 -0.0054 0.0014 0.3261 -0.0418 0.0024 0.0003 0.0142 0.0013 0.0044 0.0011 0.0066 0.0083 -0.0232 -0.0003 -0.0018 -0.0066 31. (1.67406) BD ( 2) C 19 - C 20 ( 49.96%) 0.7068* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0003 -0.0007 0.0001 -0.0001 0.9592 0.0148 0.0125 0.0013 -0.2627 -0.0039 -0.0043 -0.0005 -0.1015 -0.0013 -0.0008 -0.0002 -0.0071 -0.0033 -0.0120 -0.0029 0.0044 0.0012 -0.0060 -0.0022 0.0026 0.0006 ( 50.04%) 0.7074* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0002 0.0016 -0.0002 -0.0000 0.9604 0.0095 0.0170 0.0034 -0.2574 -0.0017 -0.0030 -0.0008 -0.1036 -0.0013 -0.0011 -0.0001 0.0113 0.0065 -0.0054 0.0023 0.0001 -0.0013 0.0047 0.0044 0.0017 -0.0007 32. (1.97923) BD ( 1) C 19 - H 22 ( 60.27%) 0.7763* C 19 s( 28.17%)p 2.55( 71.78%)d 0.00( 0.04%) -0.0004 0.5305 0.0171 0.0019 -0.0005 0.1101 0.0020 0.0002 -0.0003 0.0796 0.0018 0.0003 0.0001 0.8361 0.0155 0.0012 -0.0022 -0.0003 -0.0012 0.0036 0.0023 0.0015 0.0029 0.0010 0.0024 0.0173 0.0099 ( 39.73%) 0.6303* H 22 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0010 0.0008 -0.0026 -0.0016 -0.0201 33. (1.97799) BD ( 1) C 20 - H 21 ( 60.46%) 0.7776* C 20 s( 27.82%)p 2.59( 72.12%)d 0.00( 0.07%) 0.0004 -0.5270 0.0201 0.0004 0.0000 0.1210 0.0048 0.0002 -0.0004 0.6604 0.0125 -0.0016 -0.0038 -0.5197 0.0016 0.0021 0.0032 -0.0072 0.0014 0.0020 0.0026 0.0165 0.0083 0.0153 0.0002 -0.0028 0.0023 ( 39.54%) 0.6288* H 21 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0010 -0.0013 -0.0016 -0.0127 0.0100 34. (1.97917) BD ( 1) C 26 - C 27 ( 50.21%) 0.7086* C 26 s( 28.17%)p 2.55( 71.77%)d 0.00( 0.07%) 0.0002 0.5305 0.0159 -0.0007 0.0009 -0.5782 0.0035 0.0005 0.0014 0.5690 0.0034 -0.0040 0.0009 -0.2441 -0.0018 0.0019 -0.0004 -0.0176 -0.0039 0.0065 0.0031 -0.0127 0.0025 -0.0012 -0.0009 -0.0104 0.0011 ( 49.79%) 0.7057* C 27 s( 28.37%)p 2.52( 71.56%)d 0.00( 0.07%) 0.0001 0.5323 0.0173 -0.0020 0.0002 0.5871 -0.0011 -0.0038 -0.0010 -0.5592 -0.0024 0.0014 -0.0028 0.2414 0.0007 -0.0013 0.0018 -0.0173 -0.0054 0.0063 0.0035 -0.0135 0.0018 -0.0027 0.0002 -0.0115 0.0008 35. (1.97446) BD ( 1) C 26 - H 43 ( 60.42%) 0.7773* C 26 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0001 -0.4670 0.0108 -0.0027 -0.0000 0.2201 -0.0055 0.0012 0.0013 0.7945 0.0014 0.0018 0.0043 0.3177 0.0123 -0.0007 -0.0002 -0.0091 -0.0030 -0.0010 -0.0030 -0.0219 0.0007 0.0178 0.0048 0.0087 0.0009 ( 39.58%) 0.6291* H 43 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0027 -0.0001 -0.0044 -0.0132 -0.0046 36. (1.97225) BD ( 1) C 26 - H 44 ( 60.68%) 0.7790* C 26 s( 22.30%)p 3.48( 77.58%)d 0.01( 0.11%) -0.0002 0.4722 -0.0071 0.0006 -0.0007 -0.0082 0.0101 -0.0015 0.0005 -0.0715 0.0075 -0.0004 0.0008 0.8778 -0.0016 0.0005 -0.0006 -0.0002 0.0011 0.0051 -0.0033 -0.0016 -0.0019 0.0024 -0.0027 0.0325 0.0037 ( 39.32%) 0.6271* H 44 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0005 0.0018 0.0018 -0.0137 37. (1.97529) BD ( 1) C 27 - C 28 ( 49.77%) 0.7055* C 27 s( 28.03%)p 2.56( 71.82%)d 0.01( 0.15%) 0.0003 0.5294 0.0102 -0.0000 0.0008 -0.7892 0.0050 0.0054 0.0023 -0.2419 -0.0029 0.0019 -0.0015 0.1914 0.0025 -0.0012 0.0010 0.0172 0.0005 -0.0147 0.0006 -0.0083 0.0034 0.0241 0.0001 -0.0181 0.0026 ( 50.23%) 0.7087* C 28 s( 30.53%)p 2.27( 69.40%)d 0.00( 0.07%) -0.0000 0.5525 -0.0002 0.0010 0.0007 0.7918 0.0138 -0.0037 -0.0006 0.1942 0.0059 -0.0004 0.0015 -0.1706 -0.0066 0.0010 -0.0007 0.0059 -0.0028 -0.0057 0.0015 -0.0029 -0.0034 0.0195 0.0027 -0.0136 -0.0051 38. (1.96850) BD ( 1) C 27 - H 41 ( 60.80%) 0.7797* C 27 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) -0.0002 0.4670 -0.0108 -0.0000 -0.0007 0.1651 -0.0064 -0.0019 -0.0010 0.7808 0.0000 0.0012 0.0008 0.3791 0.0114 0.0023 0.0007 0.0050 0.0035 -0.0001 0.0024 0.0251 0.0018 -0.0162 -0.0068 -0.0048 -0.0009 ( 39.20%) 0.6261* H 41 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0003 -0.0023 -0.0136 -0.0057 39. (1.96971) BD ( 1) C 27 - H 42 ( 61.00%) 0.7810* C 27 s( 21.81%)p 3.58( 78.09%)d 0.00( 0.10%) 0.0002 -0.4669 0.0111 -0.0021 0.0003 -0.0608 0.0097 0.0019 0.0010 -0.1313 0.0094 -0.0024 0.0011 0.8716 0.0060 0.0062 0.0002 -0.0014 -0.0002 -0.0041 0.0037 0.0028 0.0034 -0.0038 0.0034 -0.0295 -0.0064 ( 39.00%) 0.6245* H 42 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0002 0.0010 0.0030 -0.0156 40. (1.98331) BD ( 1) C 28 - C 29 ( 50.46%) 0.7104* C 28 s( 29.94%)p 2.34( 69.99%)d 0.00( 0.07%) -0.0000 0.5472 -0.0019 0.0006 0.0005 -0.5726 0.0053 -0.0011 -0.0008 0.5561 0.0073 -0.0022 0.0007 -0.2505 -0.0018 0.0009 -0.0004 -0.0176 0.0020 0.0068 -0.0024 -0.0112 -0.0047 0.0028 0.0031 -0.0109 -0.0036 ( 49.54%) 0.7038* C 29 s( 29.65%)p 2.37( 70.18%)d 0.01( 0.17%) 0.0004 0.5444 0.0071 -0.0043 0.0003 0.5535 0.0036 -0.0110 0.0009 -0.5696 0.0085 0.0089 -0.0011 0.2660 -0.0052 -0.0035 0.0006 -0.0310 0.0023 0.0134 -0.0005 -0.0173 0.0025 -0.0017 0.0004 -0.0149 0.0017 41. (1.98690) BD ( 1) C 28 - O 33 ( 31.16%) 0.5582* C 28 s( 19.60%)p 4.09( 80.21%)d 0.01( 0.18%) 0.0000 0.4428 0.0016 -0.0010 -0.0014 -0.1913 -0.0025 0.0003 -0.0005 -0.7951 0.0040 0.0042 0.0014 -0.3625 0.0433 -0.0022 -0.0010 0.0147 0.0002 0.0057 -0.0017 0.0222 -0.0096 -0.0276 0.0010 -0.0150 -0.0027 ( 68.84%) 0.8297* O 33 s( 30.06%)p 2.32( 69.72%)d 0.01( 0.22%) -0.0000 0.5483 -0.0010 -0.0001 -0.0001 0.1944 -0.0049 -0.0029 0.0000 0.7374 -0.0147 -0.0102 -0.0013 0.3395 0.0039 -0.0049 -0.0028 0.0119 -0.0000 0.0074 0.0008 0.0367 0.0020 -0.0239 -0.0003 0.0059 -0.0010 42. (1.98653) BD ( 1) C 28 - O 36 ( 31.17%) 0.5583* C 28 s( 19.90%)p 4.02( 79.92%)d 0.01( 0.18%) 0.0000 0.4461 0.0020 -0.0010 -0.0013 -0.0886 -0.0183 0.0024 -0.0010 -0.1335 -0.0298 0.0046 0.0017 0.8783 -0.0289 -0.0033 0.0000 0.0018 0.0023 -0.0089 -0.0036 -0.0155 -0.0040 0.0003 -0.0011 0.0377 -0.0085 ( 68.83%) 0.8296* O 36 s( 30.14%)p 2.31( 69.63%)d 0.01( 0.23%) -0.0000 0.5490 -0.0005 0.0001 -0.0001 0.0767 -0.0041 0.0002 0.0012 0.1519 -0.0105 -0.0020 0.0013 -0.8167 0.0105 0.0106 0.0029 0.0038 -0.0014 0.0053 0.0002 0.0023 -0.0004 -0.0001 0.0002 0.0476 0.0018 43. (1.98500) BD ( 1) C 29 - H 30 ( 60.11%) 0.7753* C 29 s( 23.43%)p 3.26( 76.47%)d 0.00( 0.10%) 0.0001 -0.4841 0.0003 -0.0004 0.0006 0.8137 -0.0015 0.0036 -0.0004 0.2213 0.0153 -0.0017 -0.0003 -0.2306 -0.0096 0.0006 -0.0001 -0.0168 -0.0020 0.0144 0.0023 0.0087 -0.0022 -0.0157 -0.0055 0.0113 0.0016 ( 39.89%) 0.6316* H 30 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 -0.0149 -0.0036 0.0035 44. (1.98147) BD ( 1) C 29 - H 31 ( 60.28%) 0.7764* C 29 s( 23.46%)p 3.26( 76.43%)d 0.00( 0.11%) -0.0002 0.4844 -0.0028 0.0023 0.0002 0.1705 0.0154 -0.0006 0.0002 0.7868 -0.0063 0.0042 -0.0007 0.3405 0.0053 0.0006 0.0002 0.0139 0.0009 0.0098 -0.0022 0.0212 0.0026 -0.0154 -0.0052 -0.0071 -0.0010 ( 39.72%) 0.6302* H 31 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 -0.0025 -0.0140 -0.0063 45. (1.98065) BD ( 1) C 29 - H 32 ( 60.41%) 0.7772* C 29 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) 0.0002 -0.4838 0.0025 -0.0020 -0.0001 -0.0205 -0.0145 0.0009 -0.0005 -0.0747 0.0083 -0.0023 0.0003 0.8710 0.0007 0.0044 -0.0002 0.0022 -0.0021 0.0082 -0.0022 -0.0012 0.0022 -0.0014 0.0007 -0.0309 -0.0051 ( 39.59%) 0.6292* H 32 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0000 -0.0001 0.0008 -0.0151 46. (1.98435) BD ( 1) O 33 - C 34 ( 67.48%) 0.8214* O 33 s( 27.09%)p 2.68( 72.66%)d 0.01( 0.25%) -0.0001 0.5200 -0.0220 0.0019 -0.0001 -0.2402 0.0086 0.0021 -0.0004 -0.5847 0.0304 0.0004 -0.0019 0.5709 0.0072 -0.0077 -0.0015 0.0111 -0.0003 -0.0173 -0.0005 -0.0308 -0.0027 -0.0089 0.0004 0.0316 -0.0008 ( 32.52%) 0.5703* C 34 s( 20.77%)p 3.81( 79.04%)d 0.01( 0.19%) -0.0000 0.4544 0.0347 -0.0006 -0.0011 0.2528 -0.0057 -0.0019 0.0015 0.5518 -0.0030 -0.0040 0.0002 -0.6473 0.0538 0.0049 -0.0005 0.0161 0.0011 -0.0119 -0.0046 -0.0275 -0.0126 -0.0222 0.0044 0.0028 0.0080 47. (1.99227) BD ( 1) C 34 - C 35 ( 49.97%) 0.7069* C 34 s( 28.69%)p 2.48( 71.20%)d 0.00( 0.11%) 0.0003 0.5356 0.0026 -0.0069 -0.0001 -0.1923 0.0138 0.0012 -0.0012 0.4528 0.0197 -0.0042 0.0033 0.6850 -0.0124 -0.0096 0.0015 -0.0048 -0.0014 -0.0082 0.0015 0.0281 -0.0006 -0.0120 0.0025 0.0094 0.0001 ( 50.03%) 0.7073* C 35 s( 28.63%)p 2.49( 71.26%)d 0.00( 0.11%) 0.0003 0.5350 0.0035 -0.0071 -0.0001 0.1376 0.0090 0.0008 0.0025 -0.5383 0.0262 0.0059 -0.0014 -0.6346 -0.0137 0.0085 -0.0031 -0.0080 -0.0007 -0.0122 0.0022 0.0225 0.0004 -0.0084 0.0017 0.0182 -0.0020 48. (1.98806) BD ( 1) C 34 - H 39 ( 58.83%) 0.7670* C 34 s( 25.26%)p 2.96( 74.64%)d 0.00( 0.11%) -0.0001 0.5023 -0.0142 0.0026 0.0001 0.6580 0.0118 0.0043 0.0008 -0.5394 0.0008 -0.0046 0.0004 0.1488 0.0106 0.0008 0.0017 -0.0241 -0.0037 0.0153 -0.0039 -0.0006 -0.0037 0.0061 0.0021 -0.0125 -0.0027 ( 41.17%) 0.6416* H 39 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0046 -0.0006 -0.0140 0.0128 -0.0032 49. (1.98475) BD ( 1) C 34 - H 40 ( 59.43%) 0.7709* C 34 s( 25.33%)p 2.94( 74.58%)d 0.00( 0.09%) -0.0002 0.5032 -0.0061 0.0045 0.0005 -0.6814 -0.0164 -0.0077 0.0005 -0.4431 -0.0045 -0.0043 0.0019 -0.2912 0.0039 0.0010 0.0032 0.0167 0.0039 0.0105 0.0050 0.0126 -0.0013 0.0131 0.0006 -0.0130 0.0020 ( 40.57%) 0.6369* H 40 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0028 -0.0004 0.0150 0.0129 0.0065 50. (1.98420) BD ( 1) C 35 - O 36 ( 32.54%) 0.5704* C 35 s( 20.62%)p 3.84( 79.19%)d 0.01( 0.19%) -0.0000 0.4529 0.0321 -0.0011 -0.0012 0.5405 -0.0300 -0.0016 -0.0005 0.6982 -0.0350 -0.0048 0.0021 -0.0949 -0.0341 0.0017 -0.0010 0.0327 0.0101 -0.0152 0.0062 -0.0131 0.0023 -0.0056 -0.0022 -0.0107 -0.0114 ( 67.46%) 0.8213* O 36 s( 26.52%)p 2.76( 73.22%)d 0.01( 0.26%) -0.0001 0.5146 -0.0214 0.0006 -0.0001 -0.5476 0.0091 0.0053 -0.0001 -0.6329 0.0083 0.0048 0.0002 0.1754 -0.0293 0.0045 0.0022 0.0443 0.0006 0.0066 -0.0009 0.0076 -0.0009 -0.0081 0.0006 -0.0206 -0.0025 51. (1.98395) BD ( 1) C 35 - H 37 ( 59.68%) 0.7725* C 35 s( 25.40%)p 2.93( 74.51%)d 0.00( 0.09%) -0.0002 0.5040 -0.0021 0.0056 0.0004 0.1750 0.0046 0.0006 -0.0008 -0.3579 -0.0176 -0.0053 -0.0017 0.7654 0.0100 0.0049 -0.0031 -0.0119 0.0037 0.0094 0.0036 -0.0168 -0.0025 -0.0037 0.0006 0.0193 0.0021 ( 40.32%) 0.6350* H 37 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 -0.0003 -0.0014 0.0081 -0.0188 52. (1.98849) BD ( 1) C 35 - H 38 ( 58.89%) 0.7674* C 35 s( 25.36%)p 2.94( 74.53%)d 0.00( 0.11%) -0.0001 0.5033 -0.0174 0.0017 0.0002 -0.8093 -0.0072 -0.0063 0.0001 0.3000 0.0035 0.0010 -0.0005 -0.0058 -0.0170 0.0009 -0.0027 -0.0191 -0.0020 0.0047 -0.0015 -0.0008 -0.0002 0.0237 -0.0007 -0.0078 -0.0065 ( 41.11%) 0.6412* H 38 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0046 -0.0004 0.0181 -0.0061 -0.0013 53. (1.99890) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99978) CR ( 1) O 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 -0.0001 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 55. (1.99894) CR ( 1) C 4 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 56. (1.99903) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0001 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 57. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 58. (1.99915) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 59. (1.99915) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 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 60. (1.99903) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 61. (1.99892) CR ( 1) C 15 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 0.0001 -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. (1.99901) 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 0.0001 -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 63. (1.99915) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 64. (1.99915) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 65. (1.99915) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0004 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 66. (1.99902) 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 0.0003 -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 67. (1.99919) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0002 -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. (1.99909) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 69. (1.99914) CR ( 1) C 28 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 -0.0000 -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. (1.99920) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 71. (1.99974) CR ( 1) O 33 s(100.00%) 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 -0.0000 -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 72. (1.99922) CR ( 1) C 34 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 -0.0003 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 73. (1.99922) CR ( 1) C 35 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 -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 74. (1.99974) CR ( 1) O 36 s(100.00%) 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 0.0001 -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 75. (1.97742) LP ( 1) O 2 s( 48.01%)p 1.08( 51.90%)d 0.00( 0.09%) -0.0001 0.6929 0.0014 0.0012 0.0001 0.1391 0.0025 0.0017 0.0002 0.5733 0.0033 -0.0001 0.0036 -0.4134 -0.0011 -0.0050 -0.0004 -0.0056 0.0000 0.0058 -0.0004 0.0263 -0.0016 0.0119 -0.0000 0.0043 -0.0006 76. (1.95620) LP ( 2) O 2 s( 0.06%)p99.99( 99.79%)d 2.47( 0.15%) -0.0000 0.0247 0.0012 -0.0020 0.0001 -0.9759 -0.0178 0.0028 -0.0003 0.2125 0.0013 -0.0021 0.0004 0.0075 0.0010 0.0024 0.0002 0.0309 -0.0017 -0.0199 0.0014 0.0037 -0.0002 0.0122 -0.0006 0.0011 -0.0002 77. (1.96061) LP ( 1) O 33 s( 42.72%)p 1.34( 57.18%)d 0.00( 0.10%) -0.0002 0.6535 0.0131 -0.0008 0.0001 -0.0165 -0.0016 -0.0022 0.0002 -0.1390 -0.0034 -0.0057 -0.0010 -0.7429 -0.0125 -0.0112 -0.0028 0.0024 -0.0004 -0.0007 0.0001 -0.0112 0.0006 -0.0030 0.0007 -0.0287 0.0011 78. (1.92596) LP ( 2) O 33 s( 0.10%)p99.99( 99.76%)d 1.41( 0.14%) -0.0000 0.0307 -0.0078 -0.0015 0.0000 0.9499 0.0078 0.0001 -0.0009 -0.3020 -0.0030 -0.0006 0.0004 0.0623 -0.0037 -0.0020 0.0007 0.0089 -0.0009 0.0347 -0.0012 -0.0104 0.0003 0.0012 -0.0004 0.0049 -0.0001 79. (1.96106) LP ( 1) O 36 s( 43.06%)p 1.32( 56.84%)d 0.00( 0.10%) -0.0002 0.6561 0.0118 -0.0002 0.0001 0.4210 -0.0001 -0.0022 0.0012 0.3170 0.0065 0.0056 0.0014 0.5389 0.0092 0.0097 0.0030 -0.0103 -0.0001 -0.0212 0.0010 -0.0198 0.0011 -0.0020 -0.0000 -0.0080 0.0002 80. (1.91627) LP ( 2) O 36 s( 0.25%)p99.99( 99.60%)d 0.58( 0.15%) 0.0000 0.0503 -0.0007 -0.0007 0.0001 -0.7171 -0.0029 0.0026 0.0008 0.6875 0.0121 0.0061 -0.0008 0.0943 0.0035 0.0055 -0.0007 0.0034 -0.0001 0.0189 -0.0012 -0.0219 0.0011 0.0245 -0.0006 -0.0015 -0.0002 81. (0.01209) RY*( 1) C 1 s( 2.59%)p37.27( 96.46%)d 0.37( 0.95%) 0.0000 -0.0251 -0.0193 0.1574 -0.0104 0.0006 -0.2298 -0.0180 0.0259 -0.0010 -0.5174 -0.0581 -0.0095 0.0183 0.7993 -0.0204 -0.0044 -0.0120 0.0006 0.0102 0.0244 0.0259 0.0291 0.0080 -0.0260 -0.0400 0.0695 82. (0.00374) RY*( 2) C 1 s( 16.67%)p 4.75( 79.20%)d 0.25( 4.13%) -0.0000 0.0052 0.4079 -0.0155 0.0043 -0.0023 -0.8027 -0.2630 0.0060 -0.0080 0.2194 -0.1380 0.0294 -0.0184 -0.0923 -0.0192 -0.0344 0.0552 -0.0423 0.1336 0.0275 0.0556 -0.0381 -0.1036 -0.0374 -0.0178 -0.0301 83. (0.00304) RY*( 3) C 1 s( 34.51%)p 1.30( 44.91%)d 0.60( 20.58%) 0.0000 -0.0058 0.5277 0.2579 -0.0103 -0.0239 0.4802 -0.3152 0.1259 -0.0069 -0.0593 -0.2552 0.0288 -0.0186 0.0169 -0.1723 -0.0543 -0.1052 -0.0741 0.2956 -0.1010 0.1696 0.0067 -0.1642 0.0328 -0.1820 -0.0410 84. (0.00192) RY*( 4) C 1 s( 7.79%)p 6.09( 47.44%)d 5.75( 44.77%) 0.0000 -0.0036 0.1395 0.2386 0.0388 0.0062 -0.0095 0.5012 -0.0427 -0.0100 0.1893 -0.4219 -0.0049 -0.0124 0.0578 0.0400 0.0465 0.2384 0.0091 -0.4727 -0.0988 0.3415 -0.0537 -0.0556 -0.0211 -0.1815 -0.0389 85. (0.00120) RY*( 5) C 1 s( 17.00%)p 4.31( 73.22%)d 0.58( 9.78%) -0.0000 0.0135 0.1777 0.3718 -0.0021 -0.0058 -0.1535 0.2146 0.0768 0.0003 -0.5948 0.2910 0.0366 0.0030 -0.4630 -0.0224 0.0433 -0.1299 0.1328 -0.0869 0.0464 0.0630 -0.1898 -0.0160 -0.0439 0.0121 -0.1063 86. (0.00108) RY*( 6) C 1 s( 27.91%)p 0.57( 15.80%)d 2.02( 56.29%) -0.0000 0.0019 -0.2555 0.4590 0.0565 0.0060 -0.0372 -0.2079 0.0425 -0.0091 0.0530 -0.0058 0.1485 0.0347 -0.0771 0.0204 -0.2811 0.1357 -0.1588 -0.0162 0.1061 0.3487 0.3344 0.0931 0.2404 0.4540 0.0416 87. (0.00081) RY*( 7) C 1 s( 8.01%)p 6.11( 49.00%)d 5.36( 42.98%) 0.0000 -0.0060 0.2525 0.0927 0.0881 0.0022 0.0163 -0.0867 -0.1091 -0.0015 0.2039 0.5313 -0.0089 -0.0089 0.1527 -0.3468 0.0521 -0.1422 -0.2680 -0.4780 0.0586 -0.0973 0.1340 -0.0352 0.2240 -0.1533 0.0596 88. (0.00070) RY*( 8) C 1 s( 15.24%)p 3.03( 46.24%)d 2.53( 38.52%) 0.0000 0.0026 0.2948 0.2560 0.0016 -0.0014 0.0075 0.3035 0.0756 0.0042 0.1293 0.1418 0.0649 -0.0027 0.0701 0.5596 0.0733 0.0448 -0.1879 0.2510 -0.1418 -0.3524 0.1845 0.2442 0.1690 -0.0168 0.1345 89. (0.00053) RY*( 9) C 1 s( 1.40%)p11.89( 16.67%)d58.43( 81.92%) -0.0000 -0.0012 0.0905 -0.0603 -0.0468 0.0121 0.0383 -0.0698 -0.1226 -0.0061 -0.1079 0.1128 0.1539 -0.0067 -0.0285 -0.3103 0.0018 0.6449 -0.0765 0.1024 -0.1415 0.0003 -0.0915 0.5722 -0.0926 -0.0991 -0.1136 90. (0.00052) RY*(10) C 1 s( 15.72%)p 3.60( 56.61%)d 1.76( 27.67%) 0.0000 -0.0046 -0.1862 0.3460 -0.0530 -0.0034 -0.1036 0.3442 0.1509 0.0060 0.3068 0.0081 -0.0606 0.0107 0.0912 -0.5383 -0.1344 -0.1892 0.0773 0.3255 -0.1781 -0.1921 -0.2073 0.0350 -0.0644 0.0844 0.0704 91. (0.00041) RY*(11) C 1 s( 23.81%)p 1.63( 38.91%)d 1.57( 37.28%) -0.0000 -0.0028 -0.2121 0.4383 0.0320 0.0048 0.0487 -0.3903 -0.1058 -0.0025 0.2324 0.1790 0.1439 0.0057 0.1009 0.2999 0.1276 0.0561 0.0823 -0.1219 -0.1147 -0.0565 -0.3757 -0.0777 -0.3999 -0.1309 -0.0864 92. (0.00029) RY*(12) C 1 s( 10.39%)p 0.99( 10.31%)d 7.64( 79.30%) -0.0000 0.0088 0.3220 -0.0047 0.0095 0.0008 0.1348 -0.0085 0.0156 -0.0050 -0.0159 0.0288 -0.2562 0.0066 0.0332 -0.0322 -0.1253 0.3076 0.1513 -0.1786 0.0605 -0.2310 -0.0577 -0.1831 -0.3260 0.5403 0.3892 93. (0.00026) RY*(13) C 1 s( 8.80%)p 6.37( 56.08%)d 3.99( 35.12%) -0.0000 0.0036 -0.1221 0.2486 0.1063 0.0075 -0.0348 -0.2389 0.0594 0.0080 -0.0563 -0.3577 -0.5527 -0.0007 -0.1476 -0.0492 0.1949 -0.0326 -0.0634 -0.1407 0.2676 -0.2972 -0.0237 0.3422 0.1330 -0.1532 0.0869 94. (0.00018) RY*(14) C 1 s( 4.16%)p 3.66( 15.22%)d19.36( 80.61%) 0.0000 0.0005 0.1567 -0.1306 0.0049 0.0022 0.0171 -0.0834 -0.0692 0.0143 -0.0397 -0.2378 0.1800 0.0115 0.0377 0.0561 -0.2116 -0.4570 -0.1463 -0.2962 -0.2826 -0.0853 -0.2765 0.4234 -0.0224 0.3525 -0.1431 95. (0.00013) RY*(15) C 1 s( 4.01%)p 6.81( 27.31%)d17.12( 68.68%) 0.0000 -0.0041 0.1968 -0.0368 0.0052 0.0000 0.0685 0.0874 -0.0217 -0.0023 0.2244 0.2227 -0.2177 -0.0031 0.1812 0.0767 0.2724 -0.1731 0.2256 0.1775 0.3848 0.4824 -0.1639 0.3481 -0.0466 0.1960 -0.0707 96. (0.00012) RY*(16) C 1 s( 2.03%)p11.80( 23.97%)d36.44( 74.00%) 0.0000 -0.0070 -0.0026 -0.0580 0.1299 0.0003 0.0507 0.1255 0.4581 -0.0031 0.0245 -0.0070 0.0566 0.0071 0.0690 0.0050 -0.0526 0.1169 -0.4885 -0.0048 0.4067 -0.1359 -0.1273 -0.1149 -0.2235 0.0982 -0.4635 97. (0.00008) RY*(17) C 1 s( 2.54%)p 2.06( 5.23%)d36.35( 92.24%) 98. (0.00005) RY*(18) C 1 s( 4.43%)p15.03( 66.63%)d 6.53( 28.94%) 99. (0.00005) RY*(19) C 1 s( 9.96%)p 3.67( 36.60%)d 5.37( 53.44%) 100. (0.00003) RY*(20) C 1 s( 9.95%)p 5.24( 52.11%)d 3.81( 37.95%) 101. (0.00002) RY*(21) C 1 s( 62.72%)p 0.08( 4.87%)d 0.52( 32.41%) 102. (0.00003) RY*(22) C 1 s( 10.31%)p 3.64( 37.58%)d 5.05( 52.11%) 103. (0.00266) RY*( 1) O 2 s( 0.48%)p99.99( 95.16%)d 9.03( 4.36%) -0.0000 -0.0007 0.0180 0.0671 -0.0013 -0.0128 0.9662 0.0432 -0.0169 -0.0013 -0.0223 0.0268 0.0015 -0.0026 -0.0990 -0.0688 0.0043 0.0394 0.0009 -0.1878 -0.0635 -0.0119 0.0025 0.0494 -0.0072 0.0051 0.0072 104. (0.00148) RY*( 2) O 2 s( 0.37%)p99.99( 85.17%)d39.40( 14.47%) -0.0000 -0.0001 0.0380 0.0472 0.0017 -0.0036 -0.0039 0.0017 -0.0033 0.0004 0.9018 0.1232 -0.0038 -0.0128 -0.1502 0.0156 0.0170 -0.1140 0.0100 -0.0035 -0.0127 -0.3491 -0.0770 0.0404 0.0059 -0.0435 -0.0029 105. (0.00046) RY*( 3) O 2 s( 3.79%)p21.89( 82.88%)d 3.52( 13.33%) -0.0000 0.0008 -0.0727 0.1804 -0.0061 -0.0114 -0.0897 -0.0334 -0.0140 -0.0263 -0.0876 -0.0143 -0.0012 -0.0219 -0.8570 -0.2632 0.0806 -0.0791 0.0048 0.1233 -0.0148 0.1337 -0.0173 -0.0562 0.0261 0.2941 0.0557 106. (0.00037) RY*( 4) O 2 s( 78.99%)p 0.14( 10.77%)d 0.13( 10.25%) -0.0000 0.0056 0.8867 0.0599 -0.0022 -0.0126 0.0093 -0.1007 0.0123 -0.0107 -0.1210 0.0362 0.0262 -0.0074 -0.0792 0.1413 -0.2325 -0.2724 0.0520 0.1111 -0.0480 -0.0827 0.0395 0.0397 -0.0030 0.0253 -0.0165 107. (0.00015) RY*( 5) O 2 s( 5.83%)p 2.79( 16.28%)d13.36( 77.89%) 0.0000 -0.0065 -0.1630 0.1780 0.0026 -0.0294 0.1169 0.1226 -0.0182 0.0239 -0.0673 0.1382 0.0027 0.0100 0.2153 -0.2471 0.0346 -0.4242 0.0932 0.5908 -0.2634 -0.1157 0.0454 -0.3775 0.0352 -0.1122 0.0011 108. (0.00011) RY*( 6) O 2 s( 3.55%)p 9.98( 35.44%)d17.18( 61.01%) 0.0000 -0.0229 0.1238 0.1391 -0.0175 0.0042 0.0461 -0.2023 0.0051 0.0033 0.3001 -0.0794 0.1091 0.0114 0.2904 -0.2786 -0.2024 0.2226 -0.0135 0.1635 -0.0474 0.5492 -0.2363 -0.0748 -0.0217 0.4030 -0.0736 109. (0.00008) RY*( 7) O 2 s( 5.15%)p 3.76( 19.34%)d14.67( 75.51%) 110. (0.00006) RY*( 8) O 2 s( 10.70%)p 6.17( 66.05%)d 2.17( 23.25%) 111. (0.00006) RY*( 9) O 2 s( 7.83%)p 6.74( 52.82%)d 5.02( 39.34%) 112. (0.00003) RY*(10) O 2 s( 2.32%)p18.33( 42.62%)d23.68( 55.05%) 113. (0.00004) RY*(11) O 2 s( 17.18%)p 1.62( 27.90%)d 3.20( 54.93%) 114. (0.00001) RY*(12) O 2 s( 6.37%)p14.29( 90.97%)d 0.42( 2.66%) 115. (0.00002) RY*(13) O 2 s( 37.59%)p 1.22( 45.76%)d 0.44( 16.65%) 116. (0.00002) RY*(14) O 2 s( 7.75%)p 3.88( 30.08%)d 8.02( 62.17%) 117. (0.00000) RY*(15) O 2 s( 99.28%)p 0.01( 0.69%)d 0.00( 0.03%) 118. (0.00000) RY*(16) O 2 s( 0.12%)p32.14( 3.84%)d99.99( 96.04%) 119. (0.00000) RY*(17) O 2 s( 1.05%)p93.74( 98.44%)d 0.48( 0.51%) 120. (0.00000) RY*(18) O 2 s( 0.03%)p99.99( 10.14%)d99.99( 89.83%) 121. (0.00001) RY*(19) O 2 s( 11.42%)p 7.30( 83.30%)d 0.46( 5.29%) 122. (0.00000) RY*(20) O 2 s( 0.02%)p30.75( 0.49%)d99.99( 99.50%) 123. (0.00000) RY*(21) O 2 s( 0.20%)p 1.55( 0.31%)d99.99( 99.49%) 124. (0.00000) RY*(22) O 2 s( 0.08%)p26.94( 2.20%)d99.99( 97.72%) 125. (0.00087) RY*( 1) H 3 s( 7.34%)p12.63( 92.66%) -0.0002 0.2685 0.0359 0.9349 -0.2054 0.1016 126. (0.00072) RY*( 2) H 3 s( 68.92%)p 0.45( 31.08%) -0.0039 0.8297 0.0280 -0.2860 0.0238 0.4780 127. (0.00030) RY*( 3) H 3 s( 38.97%)p 1.57( 61.03%) 0.0054 -0.4318 0.4507 -0.0396 -0.3121 0.7151 128. (0.00018) RY*( 4) H 3 s( 73.18%)p 0.37( 26.82%) 0.0063 0.2214 0.8263 -0.0854 -0.1893 -0.4744 129. (0.00001) RY*( 5) H 3 s( 11.65%)p 7.58( 88.35%) 130. (0.00787) RY*( 1) C 4 s( 9.95%)p 8.47( 84.27%)d 0.58( 5.79%) -0.0000 0.0104 0.3109 0.0504 0.0113 -0.0156 0.6127 0.0209 0.0280 0.0188 -0.6607 -0.0012 -0.0167 -0.0046 0.1681 0.0148 0.0058 -0.0214 0.1593 0.0628 -0.1383 0.0503 -0.0417 -0.0115 0.0302 0.0026 0.0603 131. (0.00459) RY*( 2) C 4 s( 0.16%)p99.99( 96.59%)d19.97( 3.25%) 0.0000 0.0073 -0.0216 0.0268 0.0196 -0.0125 -0.7219 -0.0239 -0.0086 -0.0046 -0.5925 0.0529 0.0237 0.0117 0.2977 -0.0046 -0.0274 0.0154 0.0234 0.0046 0.0097 0.0936 -0.0702 -0.0303 -0.1270 -0.0257 0.0131 132. (0.00365) RY*( 3) C 4 s( 11.74%)p 6.98( 81.93%)d 0.54( 6.32%) -0.0000 0.0064 0.1028 0.3267 0.0085 0.0003 -0.1277 -0.1376 -0.0025 0.0133 -0.2301 0.2258 -0.0314 -0.0070 -0.8151 -0.1203 0.0137 -0.0087 -0.0198 0.1728 -0.1384 -0.0749 0.0696 -0.0035 -0.0512 0.0256 -0.0033 133. (0.00161) RY*( 4) C 4 s( 25.33%)p 1.98( 50.13%)d 0.97( 24.54%) 0.0000 -0.0023 0.4590 -0.2065 0.0014 0.0056 -0.1285 0.5630 -0.0084 -0.0081 -0.0470 -0.2947 0.0458 0.0016 -0.1933 0.1943 -0.0365 0.3066 -0.2415 -0.0794 0.0272 -0.1075 0.0630 -0.0205 -0.0195 0.2552 -0.0682 134. (0.00116) RY*( 5) C 4 s( 5.28%)p15.16( 80.08%)d 2.77( 14.64%) 0.0000 -0.0021 0.1949 0.1218 -0.0011 0.0016 -0.0911 -0.5123 0.0912 -0.0014 0.0458 -0.2826 0.0401 0.0063 0.0289 0.6583 -0.0632 0.0503 0.0589 0.1298 -0.0802 -0.0858 0.1503 -0.0873 0.2155 -0.0450 -0.1762 135. (0.00105) RY*( 6) C 4 s( 42.64%)p 0.81( 34.33%)d 0.54( 23.03%) 0.0000 -0.0016 0.6288 -0.1681 -0.0525 0.0052 -0.1621 -0.1058 0.0762 -0.0113 0.2743 0.3851 0.0394 0.0053 0.2063 -0.1686 -0.0615 -0.2010 0.0793 0.2643 -0.1810 -0.1500 0.0124 0.0780 0.0345 0.0691 0.2152 136. (0.00090) RY*( 7) C 4 s( 61.30%)p 0.45( 27.28%)d 0.19( 11.42%) -0.0000 -0.0019 0.0456 0.7814 -0.0198 -0.0050 0.0014 0.3081 0.1201 0.0042 0.1421 0.1886 -0.1063 -0.0040 0.2207 0.2182 0.0057 -0.0085 -0.1561 -0.0145 0.0781 0.0723 -0.0931 -0.0767 0.0843 0.1012 0.2153 137. (0.00067) RY*( 8) C 4 s( 6.63%)p 3.28( 21.71%)d10.81( 71.67%) 0.0000 0.0058 0.2560 0.0192 0.0180 0.0036 0.0027 -0.0839 -0.2665 0.0011 0.1103 0.0855 -0.1133 0.0024 -0.0786 0.2364 0.2111 0.1457 0.1258 -0.1215 0.1224 0.4397 -0.2384 0.4978 -0.3373 -0.1933 -0.0276 138. (0.00058) RY*( 9) C 4 s( 19.59%)p 3.39( 66.36%)d 0.72( 14.05%) -0.0000 0.0021 0.3156 0.3103 -0.0069 0.0031 -0.0251 -0.2986 0.0115 0.0079 0.0927 -0.4472 -0.0555 0.0060 0.1062 -0.5920 -0.0057 0.2631 -0.0856 -0.0980 0.1096 0.0563 -0.0733 -0.1117 -0.0179 -0.0703 -0.1267 139. (0.00037) RY*(10) C 4 s( 0.93%)p16.95( 15.73%)d89.76( 83.34%) 0.0000 -0.0012 -0.0193 0.0941 -0.0074 -0.0018 0.0105 0.2422 0.1461 0.0022 0.0324 0.2489 0.0262 0.0022 0.0977 -0.0500 -0.0385 0.3345 0.3366 0.3083 0.1746 -0.2365 0.0250 0.0799 0.0194 -0.2782 -0.5848 140. (0.00032) RY*(11) C 4 s( 1.90%)p 5.86( 11.11%)d45.89( 87.00%) 0.0000 0.0057 0.1143 -0.0603 0.0472 0.0139 -0.0625 0.2485 -0.0558 -0.0019 0.1208 -0.1141 -0.0424 0.0087 -0.1014 0.0153 0.0459 -0.2503 0.2091 0.2014 -0.1322 0.5162 -0.0328 -0.5856 0.0122 -0.2919 -0.0984 141. (0.00021) RY*(12) C 4 s( 1.97%)p16.06( 31.70%)d33.61( 66.33%) -0.0000 -0.0208 -0.0352 0.1201 -0.0604 0.0058 -0.0537 0.1377 -0.0487 0.0024 0.0313 -0.4371 -0.2287 -0.0080 -0.0016 0.0316 0.2175 -0.3861 0.3083 0.2022 -0.0322 -0.4451 -0.1984 0.0978 -0.3524 0.0547 0.0541 142. (0.00021) RY*(13) C 4 s( 6.28%)p 1.53( 9.58%)d13.41( 84.14%) -0.0000 -0.0193 0.1873 0.0726 -0.1484 -0.0024 -0.0270 0.0397 -0.2057 0.0090 -0.0150 0.1372 0.1572 0.0035 -0.0528 0.0623 -0.0260 -0.1331 0.1867 -0.6667 0.0745 -0.3463 0.0901 -0.2130 -0.0135 -0.4051 0.0334 143. (0.00016) RY*(14) C 4 s( 2.12%)p16.43( 34.90%)d29.64( 62.98%) 0.0000 -0.0102 -0.0086 0.1361 0.0505 -0.0106 -0.0433 0.1815 0.3644 -0.0042 0.0214 -0.2237 0.2128 0.0108 -0.0017 -0.0830 -0.2799 -0.2746 -0.0091 -0.1407 -0.3614 0.1768 0.3025 0.4627 -0.0448 -0.2334 -0.1023 144. (0.00008) RY*(15) C 4 s( 3.35%)p 3.29( 11.05%)d25.53( 85.60%) 145. (0.00005) RY*(16) C 4 s( 0.25%)p99.99( 30.99%)d99.99( 68.76%) 146. (0.00004) RY*(17) C 4 s( 2.08%)p21.57( 44.79%)d25.59( 53.14%) 147. (0.00004) RY*(18) C 4 s( 1.51%)p 5.21( 7.84%)d60.17( 90.65%) 148. (0.00001) RY*(19) C 4 s( 1.09%)p80.36( 87.59%)d10.39( 11.32%) 149. (0.00001) RY*(20) C 4 s( 92.20%)p 0.01( 1.28%)d 0.07( 6.52%) 150. (0.00001) RY*(21) C 4 s( 3.64%)p19.30( 70.16%)d 7.21( 26.21%) 151. (0.00000) RY*(22) C 4 s( 0.16%)p 4.83( 0.77%)d99.99( 99.08%) 152. (0.00590) RY*( 1) C 5 s( 0.12%)p99.99( 90.39%)d78.42( 9.49%) -0.0000 0.0190 0.0270 -0.0042 -0.0102 0.0245 -0.8502 0.0218 -0.0257 -0.0045 -0.0191 0.0483 -0.0011 -0.0112 0.4160 -0.0584 0.0067 -0.0082 0.0610 0.0078 -0.1411 -0.0689 0.1414 -0.0604 0.2051 -0.0012 -0.0259 153. (0.00183) RY*( 2) C 5 s( 0.91%)p99.99( 96.45%)d 2.90( 2.64%) -0.0000 -0.0142 0.0919 -0.0213 0.0021 -0.0113 -0.2837 0.0154 0.0713 0.0262 0.7891 -0.0291 -0.1436 -0.0153 -0.4757 0.0328 0.0787 0.0736 0.0231 -0.0725 0.0080 0.0626 -0.0540 0.0688 -0.0417 0.0377 0.0200 154. (0.00132) RY*( 3) C 5 s( 0.26%)p99.99( 78.94%)d79.46( 20.80%) 0.0000 0.0002 0.0482 -0.0170 -0.0031 -0.0007 -0.2761 -0.0848 -0.0167 -0.0004 -0.4672 -0.1240 -0.0366 0.0004 -0.6170 -0.2994 -0.0183 0.2706 -0.0941 0.0953 -0.1169 -0.0640 0.1104 0.0294 -0.1354 -0.2534 -0.0588 155. (0.00080) RY*( 4) C 5 s( 40.25%)p 0.28( 11.46%)d 1.20( 48.29%) 0.0000 -0.0037 0.6305 0.0662 -0.0230 -0.0072 -0.0771 0.0537 0.0843 -0.0030 -0.0752 -0.1660 0.1410 0.0008 0.1785 0.0514 -0.1051 0.0142 0.0717 -0.2881 0.1093 0.2428 -0.1480 0.3635 -0.3396 -0.2086 0.1039 156. (0.00056) RY*( 5) C 5 s( 1.42%)p24.81( 35.25%)d44.56( 63.32%) 0.0000 0.0007 0.0946 -0.0706 -0.0169 0.0027 -0.1186 0.1723 0.0144 0.0020 -0.2114 0.3452 -0.0874 0.0057 -0.1668 0.3236 -0.0670 0.1172 -0.1333 0.1691 0.2439 -0.2029 -0.1003 0.4773 0.1838 0.3985 0.2049 157. (0.00042) RY*( 6) C 5 s( 11.81%)p 3.22( 37.99%)d 4.25( 50.21%) 0.0000 0.0005 0.3270 -0.1043 -0.0152 -0.0076 0.1269 -0.1149 0.1522 0.0020 0.0413 0.3631 -0.2011 0.0024 0.1222 -0.3485 0.1302 0.2179 -0.3659 -0.2917 0.1815 -0.0260 0.2465 -0.1174 0.0798 0.1457 -0.3161 158. (0.00024) RY*( 7) C 5 s( 38.01%)p 0.25( 9.43%)d 1.38( 52.56%) 0.0000 -0.0100 0.6147 0.0470 0.0033 -0.0241 0.0773 -0.2317 0.0383 0.0093 -0.0085 0.0022 0.0056 0.0058 -0.1591 0.0623 -0.0562 -0.4242 0.1626 0.3275 -0.1089 -0.2593 0.0787 -0.2534 0.2477 0.0323 0.0081 159. (0.00016) RY*( 8) C 5 s( 2.34%)p 1.32( 3.08%)d40.41( 94.58%) -0.0000 0.0296 0.1257 -0.0176 0.0801 0.0085 0.0697 -0.0141 0.0944 0.0032 0.0033 -0.0166 -0.0551 -0.0079 0.0623 -0.0626 -0.0746 0.2769 -0.1010 0.4147 -0.2825 0.6857 -0.1576 0.0133 0.3210 0.0937 -0.0080 160. (0.00012) RY*( 9) C 5 s( 17.98%)p 3.85( 69.15%)d 0.72( 12.88%) 0.0000 -0.0001 0.0847 0.4118 -0.0550 0.0017 0.0376 -0.0744 0.0564 -0.0127 -0.0868 -0.3744 -0.4334 0.0054 0.0991 0.3864 0.4319 0.2929 -0.0901 -0.0356 -0.0620 -0.1252 0.0495 -0.0847 0.0405 0.0178 0.0502 161. (0.00008) RY*(10) C 5 s( 1.94%)p26.43( 51.36%)d24.03( 46.70%) 162. (0.00006) RY*(11) C 5 s( 2.90%)p 7.68( 22.28%)d25.79( 74.82%) 163. (0.00004) RY*(12) C 5 s( 3.05%)p 8.64( 26.36%)d23.15( 70.59%) 164. (0.00003) RY*(13) C 5 s( 6.09%)p 9.47( 57.63%)d 5.96( 36.28%) 165. (0.00003) RY*(14) C 5 s( 3.24%)p 5.77( 18.70%)d24.10( 78.06%) 166. (0.00003) RY*(15) C 5 s( 3.99%)p13.28( 52.99%)d10.79( 43.02%) 167. (0.00000) RY*(16) C 5 s( 0.30%)p67.94( 20.54%)d99.99( 79.16%) 168. (0.00001) RY*(17) C 5 s( 67.09%)p 0.34( 23.05%)d 0.15( 9.86%) 169. (0.00001) RY*(18) C 5 s( 2.34%)p 9.01( 21.06%)d32.76( 76.60%) 170. (0.00000) RY*(19) C 5 s( 88.83%)p 0.10( 9.11%)d 0.02( 2.06%) 171. (0.00001) RY*(20) C 5 s( 0.64%)p81.85( 52.44%)d73.23( 46.92%) 172. (0.00001) RY*(21) C 5 s( 5.70%)p13.83( 78.82%)d 2.71( 15.48%) 173. (0.00001) RY*(22) C 5 s( 0.93%)p36.22( 33.66%)d70.38( 65.41%) 174. (0.00672) RY*( 1) C 6 s( 0.66%)p99.99( 89.41%)d15.04( 9.93%) -0.0000 0.0224 -0.0454 0.0636 0.0012 0.0028 -0.2329 -0.0082 0.0180 0.0249 -0.6648 0.0556 -0.0379 -0.0218 0.6253 -0.0209 0.0224 -0.0739 0.1559 -0.0098 -0.0085 0.0192 -0.1412 0.0677 -0.1697 -0.0565 0.1118 175. (0.00211) RY*( 2) C 6 s( 0.15%)p99.99( 99.76%)d 0.66( 0.10%) -0.0000 0.0022 -0.0143 0.0329 0.0135 0.0437 0.8749 -0.1599 -0.1939 -0.0163 -0.3817 0.0696 0.0738 -0.0070 -0.0936 0.0313 0.0316 -0.0034 0.0151 -0.0111 -0.0013 -0.0144 -0.0026 0.0107 -0.0107 -0.0076 0.0104 176. (0.00122) RY*( 3) C 6 s( 0.08%)p99.99( 84.59%)d99.99( 15.33%) 0.0000 -0.0003 -0.0094 0.0274 -0.0008 -0.0055 0.2815 0.0943 0.0135 -0.0094 0.5054 0.1698 0.0375 -0.0119 0.6407 0.2441 0.0394 -0.0848 0.0521 0.0656 0.0339 -0.0788 0.0003 0.1620 -0.0203 0.2992 -0.1245 177. (0.00081) RY*( 4) C 6 s( 56.63%)p 0.07( 3.79%)d 0.70( 39.58%) -0.0000 0.0085 0.7452 -0.1015 0.0257 0.0045 0.0353 -0.0796 -0.0090 0.0088 0.0906 -0.0458 -0.0936 -0.0073 -0.0631 0.0253 0.0798 -0.1880 0.1278 0.0614 -0.0613 0.3790 -0.2653 0.2561 -0.2074 -0.0885 0.0784 178. (0.00049) RY*( 5) C 6 s( 2.23%)p15.30( 34.13%)d28.53( 63.64%) 0.0000 -0.0034 0.1009 0.1084 0.0195 0.0030 -0.0180 0.4256 -0.3267 -0.0009 -0.0551 -0.1841 0.1037 -0.0039 0.0082 0.0435 0.0586 0.2340 -0.3962 -0.2125 0.5134 -0.0328 -0.0830 0.2076 -0.2333 -0.0379 -0.0947 179. (0.00039) RY*( 6) C 6 s( 0.78%)p 4.43( 3.46%)d99.99( 95.76%) 0.0000 -0.0019 0.0245 0.0820 0.0217 0.0035 0.0143 -0.0023 -0.0107 0.0053 0.0271 -0.1120 0.0983 0.0056 0.0685 -0.0180 0.0792 -0.3173 -0.3079 -0.5150 -0.3308 0.2035 0.2220 -0.3679 -0.3391 0.2095 0.0509 180. (0.00013) RY*( 7) C 6 s( 14.39%)p 0.50( 7.26%)d 5.44( 78.35%) -0.0000 0.0200 0.3308 -0.1768 0.0533 0.0045 -0.0695 -0.1106 -0.1250 0.0240 -0.1074 0.1252 -0.0050 -0.0181 0.0680 -0.0612 0.0582 0.5307 -0.0957 0.1869 -0.0376 -0.0371 -0.0910 -0.4639 0.0054 0.4702 -0.1017 181. (0.00011) RY*( 8) C 6 s( 28.50%)p 1.66( 47.36%)d 0.85( 24.14%) -0.0000 -0.0034 0.3032 0.4156 -0.1426 0.0068 0.0960 0.2045 0.2453 0.0010 -0.1127 -0.3779 -0.3580 -0.0079 0.0902 0.2335 0.1265 0.0945 -0.0503 -0.0272 -0.1381 -0.1300 0.1580 -0.1106 0.3828 -0.0664 -0.0708 182. (0.00006) RY*( 9) C 6 s( 16.62%)p 4.37( 72.59%)d 0.65( 10.79%) 183. (0.00006) RY*(10) C 6 s( 30.23%)p 0.27( 8.09%)d 2.04( 61.68%) 184. (0.00003) RY*(11) C 6 s( 6.11%)p 3.01( 18.38%)d12.35( 75.50%) 185. (0.00003) RY*(12) C 6 s( 1.03%)p38.86( 40.12%)d56.99( 58.85%) 186. (0.00002) RY*(13) C 6 s( 5.13%)p 2.30( 11.80%)d16.21( 83.07%) 187. (0.00001) RY*(14) C 6 s( 26.43%)p 2.27( 59.91%)d 0.52( 13.66%) 188. (0.00001) RY*(15) C 6 s( 20.40%)p 3.57( 72.79%)d 0.33( 6.82%) 189. (0.00001) RY*(16) C 6 s( 0.39%)p95.92( 37.16%)d99.99( 62.45%) 190. (0.00000) RY*(17) C 6 s( 74.59%)p 0.12( 9.08%)d 0.22( 16.33%) 191. (0.00000) RY*(18) C 6 s( 7.98%)p 0.89( 7.08%)d10.65( 84.95%) 192. (0.00000) RY*(19) C 6 s( 3.46%)p23.67( 81.86%)d 4.24( 14.68%) 193. (0.00000) RY*(20) C 6 s( 2.52%)p32.52( 81.89%)d 6.19( 15.59%) 194. (0.00001) RY*(21) C 6 s( 1.65%)p17.68( 29.22%)d41.83( 69.13%) 195. (0.00000) RY*(22) C 6 s( 0.19%)p 2.06( 0.40%)d99.99( 99.41%) 196. (0.00627) RY*( 1) C 7 s( 1.13%)p79.05( 89.18%)d 8.59( 9.69%) 0.0000 -0.0213 0.0889 -0.0539 0.0034 0.0216 -0.6496 -0.0700 -0.0274 -0.0215 0.6422 0.0781 0.0285 0.0074 -0.2090 -0.0138 -0.0088 -0.0407 0.2222 0.0602 -0.1714 0.0424 -0.0505 -0.0183 0.0328 -0.0054 0.0842 197. (0.00217) RY*( 2) C 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0002 0.0052 -0.0009 0.0001 -0.0315 -0.6116 -0.0797 0.1498 -0.0219 -0.4222 -0.0548 0.1042 0.0303 0.6105 0.0715 -0.1465 -0.0097 0.0031 -0.0105 0.0070 0.0264 -0.0155 0.0378 -0.0226 -0.0095 0.0075 198. (0.00122) RY*( 3) C 7 s( 0.00%)p 1.00( 84.52%)d 0.18( 15.48%) 0.0000 0.0002 0.0059 -0.0008 0.0008 -0.0051 0.2867 -0.1019 0.0281 -0.0089 0.5056 -0.1745 0.0574 -0.0119 0.6329 -0.2383 0.0696 0.0932 -0.0179 0.2185 -0.0696 -0.1340 0.0451 0.2310 -0.0969 0.0803 -0.0630 199. (0.00080) RY*( 4) C 7 s( 48.63%)p 0.05( 2.31%)d 1.01( 49.07%) -0.0000 0.0085 0.6876 -0.1147 0.0173 -0.0073 -0.0711 0.0015 0.0703 0.0077 0.0655 0.0244 -0.0736 -0.0013 -0.0273 0.0330 0.0287 0.4477 -0.3618 -0.2349 0.1870 0.0254 -0.0257 0.0233 -0.0187 0.2046 -0.1583 200. (0.00061) RY*( 5) C 7 s( 0.06%)p99.99( 52.00%)d99.99( 47.94%) 0.0000 -0.0002 0.0151 0.0184 0.0088 -0.0036 0.0106 0.4151 0.1819 -0.0028 0.0061 0.2858 0.1402 0.0023 -0.0251 -0.4197 -0.1904 -0.0683 0.0558 -0.1136 0.1771 0.1610 -0.3255 0.2256 -0.4587 -0.0294 0.1825 201. (0.00037) RY*( 6) C 7 s( 0.01%)p62.18( 0.74%)d99.99( 99.25%) -0.0000 -0.0002 0.0098 -0.0005 0.0047 0.0019 -0.0146 -0.0075 0.0114 0.0040 -0.0253 -0.0240 0.0056 0.0055 -0.0356 -0.0640 -0.0178 0.3765 0.3401 0.1615 0.2045 0.0031 -0.0648 -0.0555 -0.0611 -0.6388 -0.4981 202. (0.00013) RY*( 7) C 7 s( 30.94%)p 0.21( 6.48%)d 2.02( 62.58%) -0.0000 0.0168 0.4821 -0.2680 -0.0691 -0.0202 0.1282 0.0202 0.1440 0.0218 -0.1075 -0.0723 -0.0878 -0.0075 0.0176 0.0346 0.0182 -0.3805 0.0790 0.5394 -0.1334 0.3671 -0.1071 -0.1131 0.0136 -0.0785 0.0243 203. (0.00011) RY*( 8) C 7 s( 37.22%)p 0.83( 31.08%)d 0.85( 31.70%) -0.0000 -0.0137 0.3752 0.4635 -0.1281 -0.0024 0.0875 -0.2943 0.1787 -0.0013 -0.1219 0.2521 -0.2324 -0.0003 0.0296 -0.2137 0.0744 -0.0924 0.3492 -0.1737 -0.1782 -0.2723 0.0817 0.0277 0.0487 -0.1019 0.1742 204. (0.00006) RY*( 9) C 7 s( 2.78%)p29.26( 81.39%)d 5.69( 15.82%) 205. (0.00004) RY*(10) C 7 s( 14.78%)p 0.52( 7.70%)d 5.24( 77.52%) 206. (0.00003) RY*(11) C 7 s( 17.86%)p 0.67( 11.99%)d 3.93( 70.15%) 207. (0.00002) RY*(12) C 7 s( 30.67%)p 0.71( 21.92%)d 1.55( 47.41%) 208. (0.00001) RY*(13) C 7 s( 2.56%)p28.94( 74.05%)d 9.14( 23.40%) 209. (0.00001) RY*(14) C 7 s( 5.67%)p 8.09( 45.85%)d 8.56( 48.49%) 210. (0.00000) RY*(15) C 7 s( 88.93%)p 0.02( 1.75%)d 0.10( 9.32%) 211. (0.00001) RY*(16) C 7 s( 0.17%)p99.99( 50.72%)d99.99( 49.11%) 212. (0.00000) RY*(17) C 7 s( 0.18%)p99.99( 36.48%)d99.99( 63.34%) 213. (0.00000) RY*(18) C 7 s( 0.50%)p22.67( 11.34%)d99.99( 88.16%) 214. (0.00000) RY*(19) C 7 s( 1.02%)p36.29( 37.15%)d60.40( 61.83%) 215. (0.00000) RY*(20) C 7 s( 13.37%)p 4.72( 63.03%)d 1.77( 23.60%) 216. (0.00000) RY*(21) C 7 s( 3.45%)p24.77( 85.56%)d 3.18( 10.98%) 217. (0.00000) RY*(22) C 7 s( 0.20%)p25.99( 5.27%)d99.99( 94.53%) 218. (0.00651) RY*( 1) C 8 s( 0.56%)p99.99( 88.80%)d19.06( 10.64%) -0.0000 0.0227 -0.0360 0.0612 0.0053 -0.0305 0.8389 -0.0613 0.0439 -0.0002 0.0570 0.0199 -0.0217 0.0126 -0.4164 0.0085 -0.0032 -0.0558 0.0973 0.0419 -0.1600 -0.0746 0.1226 -0.0682 0.2023 -0.0148 -0.0080 219. (0.00213) RY*( 2) C 8 s( 0.17%)p99.99( 99.78%)d 0.28( 0.05%) 0.0000 0.0012 -0.0192 0.0343 0.0140 0.0117 0.2921 -0.0460 -0.0625 -0.0387 -0.7705 0.1450 0.1789 0.0235 0.4896 -0.0779 -0.1087 0.0060 0.0028 -0.0179 0.0019 -0.0078 0.0064 -0.0003 0.0041 -0.0031 -0.0008 220. (0.00114) RY*( 3) C 8 s( 0.34%)p99.99( 84.52%)d43.96( 15.14%) -0.0000 0.0004 0.0583 0.0029 0.0057 0.0035 -0.2875 -0.1323 -0.0019 0.0068 -0.5037 -0.1825 -0.0299 0.0102 -0.6212 -0.2634 -0.0416 -0.2009 0.0901 -0.1917 0.0359 0.0937 -0.0142 -0.1502 0.0198 0.1550 -0.0943 221. (0.00077) RY*( 4) C 8 s( 56.03%)p 0.08( 4.69%)d 0.70( 39.28%) -0.0000 0.0070 0.7429 -0.0888 0.0210 -0.0091 -0.0922 0.0668 0.1065 -0.0021 0.0156 0.0477 0.0008 0.0068 0.1062 -0.0817 -0.0446 -0.0511 0.0305 0.3504 -0.2396 -0.0966 0.0739 -0.3449 0.2623 0.0604 -0.0533 222. (0.00047) RY*( 5) C 8 s( 2.03%)p16.96( 34.50%)d31.20( 63.47%) -0.0000 -0.0035 0.0918 0.1062 0.0249 -0.0012 0.0344 0.1910 -0.0872 -0.0030 -0.0041 -0.3586 0.2820 0.0025 -0.0423 0.2318 -0.1898 0.1990 -0.4922 -0.1837 0.3037 -0.1979 0.2670 -0.0658 0.1993 0.1433 -0.2275 223. (0.00040) RY*( 6) C 8 s( 0.11%)p67.47( 7.11%)d99.99( 92.79%) -0.0000 -0.0020 0.0292 0.0134 0.0039 -0.0031 0.0524 0.0287 0.0479 -0.0056 0.0925 -0.0809 0.1215 -0.0065 0.0998 -0.1039 0.1205 0.0541 0.0667 -0.3446 -0.1462 0.2466 0.1700 -0.4291 -0.2830 -0.5191 -0.3962 224. (0.00013) RY*( 7) C 8 s( 10.82%)p 0.87( 9.37%)d 7.37( 79.80%) -0.0000 0.0202 0.2582 -0.1844 0.0845 -0.0253 0.0701 -0.1393 -0.0408 0.0042 0.0241 0.1554 0.0947 0.0125 -0.1159 -0.1040 -0.0948 0.4631 -0.1755 -0.0725 -0.1443 0.5801 -0.0413 0.3964 0.0109 0.1238 -0.1261 225. (0.00011) RY*( 8) C 8 s( 26.06%)p 1.42( 37.11%)d 1.41( 36.83%) -0.0000 -0.0045 0.4239 0.2462 -0.1426 -0.0086 0.1977 0.3436 0.3606 -0.0072 -0.0236 -0.2326 -0.1568 0.0074 0.0357 -0.0524 -0.0203 -0.0645 0.1025 -0.2607 0.2407 0.0493 -0.2575 0.2445 -0.2641 -0.0273 0.1695 226. (0.00007) RY*( 9) C 8 s( 1.72%)p34.57( 59.50%)d22.54( 38.78%) 227. (0.00005) RY*(10) C 8 s( 5.85%)p 5.38( 31.48%)d10.71( 62.67%) 228. (0.00005) RY*(11) C 8 s( 38.97%)p 0.54( 20.91%)d 1.03( 40.12%) 229. (0.00002) RY*(12) C 8 s( 0.81%)p98.32( 79.93%)d23.68( 19.25%) 230. (0.00003) RY*(13) C 8 s( 3.99%)p 9.06( 36.15%)d15.00( 59.86%) 231. (0.00000) RY*(14) C 8 s( 8.49%)p 3.76( 31.95%)d 7.02( 59.57%) 232. (0.00001) RY*(15) C 8 s( 4.54%)p18.13( 82.33%)d 2.89( 13.13%) 233. (0.00001) RY*(16) C 8 s( 0.58%)p26.55( 15.52%)d99.99( 83.89%) 234. (0.00000) RY*(17) C 8 s( 89.97%)p 0.02( 1.91%)d 0.09( 8.13%) 235. (0.00000) RY*(18) C 8 s( 0.85%)p11.96( 10.15%)d99.99( 89.01%) 236. (0.00001) RY*(19) C 8 s( 45.09%)p 0.70( 31.43%)d 0.52( 23.48%) 237. (0.00000) RY*(20) C 8 s( 0.73%)p99.99( 86.16%)d18.06( 13.11%) 238. (0.00000) RY*(21) C 8 s( 1.98%)p12.33( 24.42%)d37.15( 73.60%) 239. (0.00001) RY*(22) C 8 s( 0.44%)p51.26( 22.45%)d99.99( 77.12%) 240. (0.00650) RY*( 1) C 9 s( 0.04%)p99.99( 92.10%)d99.99( 7.86%) -0.0000 0.0177 0.0063 -0.0011 -0.0087 -0.0028 0.0616 -0.0554 0.0040 -0.0217 0.7089 -0.0153 0.0113 0.0174 -0.6402 0.0178 -0.0146 -0.0317 0.1213 -0.0171 0.0033 0.0062 -0.1268 0.0617 -0.1811 -0.0247 0.0960 241. (0.00254) RY*( 2) C 9 s( 0.06%)p99.99( 95.00%)d87.12( 4.95%) 0.0000 0.0147 0.0116 0.0112 -0.0095 0.0270 0.9467 -0.0279 -0.0758 -0.0152 -0.1895 0.0299 0.0551 -0.0005 -0.0527 0.0593 -0.0078 -0.0754 0.0101 -0.0594 0.0876 0.0308 -0.0563 0.0572 -0.0833 -0.1233 0.0544 242. (0.00108) RY*( 3) C 9 s( 0.74%)p99.99( 78.92%)d27.49( 20.34%) -0.0000 -0.0030 0.0855 -0.0028 -0.0087 -0.0074 0.1154 0.1496 0.0862 -0.0028 0.5470 0.1662 -0.0052 -0.0072 0.5892 0.2653 0.0407 0.2368 0.0371 0.0809 0.1335 -0.0517 -0.0846 -0.0377 0.1633 -0.2804 0.0705 243. (0.00080) RY*( 4) C 9 s( 55.01%)p 0.10( 5.61%)d 0.72( 39.38%) 0.0000 -0.0058 0.7395 0.0497 -0.0260 -0.0007 0.0931 0.0668 -0.0464 0.0092 0.0180 -0.0506 -0.0839 -0.0079 -0.1574 -0.0096 0.0769 0.1237 -0.0918 -0.0337 -0.0370 -0.3367 0.2543 -0.3415 0.2038 0.1589 -0.0785 244. (0.00050) RY*( 5) C 9 s( 3.85%)p 9.78( 37.66%)d15.19( 58.49%) 0.0000 -0.0022 0.1946 -0.0246 -0.0039 0.0015 -0.0091 -0.4157 0.3437 0.0103 0.0867 -0.0529 -0.1113 0.0020 0.1865 -0.1641 -0.0325 0.1016 -0.3429 -0.4992 0.1102 0.2073 -0.0213 -0.0430 -0.3876 0.0101 0.0061 245. (0.00045) RY*( 6) C 9 s( 1.92%)p20.70( 39.66%)d30.50( 58.42%) -0.0000 -0.0034 -0.0876 0.1005 0.0371 0.0033 0.0751 0.2050 -0.1663 0.0034 0.2206 -0.2767 0.1563 0.0065 0.2198 -0.3496 0.0324 -0.3348 0.0562 -0.1993 -0.4677 0.1507 0.2125 -0.3319 -0.0362 -0.1365 0.1118 246. (0.00029) RY*( 7) C 9 s( 27.43%)p 0.31( 8.48%)d 2.34( 64.09%) 0.0000 -0.0054 0.5200 0.0523 0.0327 -0.0133 -0.1181 -0.0127 0.1159 0.0192 -0.0976 0.1180 -0.1553 -0.0130 0.0733 -0.0146 0.0582 -0.5454 0.2272 0.2567 -0.0003 0.2270 -0.2145 0.1811 -0.1456 -0.2425 0.1250 247. (0.00019) RY*( 8) C 9 s( 4.25%)p 8.91( 37.88%)d13.61( 57.87%) -0.0000 -0.0208 0.0561 0.1970 -0.0105 0.0144 -0.0410 0.4695 0.2497 0.0037 -0.0460 -0.0170 0.0030 -0.0114 -0.0824 -0.1748 -0.2328 0.0124 0.0075 -0.3804 0.0679 -0.2333 0.1864 0.5241 0.0867 -0.2387 0.0271 248. (0.00010) RY*( 9) C 9 s( 2.65%)p17.21( 45.69%)d19.46( 51.65%) 0.0000 0.0237 0.0217 0.1593 0.0120 0.0054 0.1249 0.3499 0.5018 -0.0122 -0.0392 -0.0364 -0.0831 0.0059 -0.0610 -0.0787 -0.2173 0.2384 0.1131 0.1476 -0.1560 0.4078 -0.2621 -0.2086 0.1010 0.3331 -0.0320 249. (0.00006) RY*(10) C 9 s( 9.19%)p 2.08( 19.08%)d 7.81( 71.73%) 250. (0.00005) RY*(11) C 9 s( 2.00%)p17.23( 34.50%)d31.72( 63.50%) 251. (0.00006) RY*(12) C 9 s( 6.42%)p 5.38( 34.54%)d 9.19( 59.04%) 252. (0.00002) RY*(13) C 9 s( 2.90%)p 9.60( 27.89%)d23.83( 69.20%) 253. (0.00002) RY*(14) C 9 s( 4.82%)p14.61( 70.41%)d 5.14( 24.77%) 254. (0.00002) RY*(15) C 9 s( 3.40%)p19.12( 65.08%)d 9.26( 31.51%) 255. (0.00000) RY*(16) C 9 s( 72.67%)p 0.23( 16.83%)d 0.14( 10.50%) 256. (0.00001) RY*(17) C 9 s( 1.22%)p62.79( 76.30%)d18.50( 22.49%) 257. (0.00000) RY*(18) C 9 s( 95.47%)p 0.02( 1.54%)d 0.03( 2.99%) 258. (0.00001) RY*(19) C 9 s( 2.83%)p30.70( 87.01%)d 3.59( 10.16%) 259. (0.00001) RY*(20) C 9 s( 0.34%)p44.45( 15.06%)d99.99( 84.60%) 260. (0.00000) RY*(21) C 9 s( 2.82%)p 3.42( 9.62%)d31.09( 87.56%) 261. (0.00000) RY*(22) C 9 s( 0.11%)p11.42( 1.28%)d99.99( 98.61%) 262. (0.00065) RY*( 1) H 10 s( 98.76%)p 0.01( 1.24%) -0.0023 0.9937 0.0097 0.0999 -0.0205 0.0447 263. (0.00021) RY*( 2) H 10 s( 18.53%)p 4.40( 81.47%) 0.0006 -0.0665 0.4253 0.4504 0.4947 0.6060 264. (0.00015) RY*( 3) H 10 s( 62.16%)p 0.61( 37.84%) 0.0046 -0.0073 0.7884 0.2022 -0.1905 -0.5488 265. (0.00005) RY*( 4) H 10 s( 0.79%)p99.99( 99.21%) 266. (0.00005) RY*( 5) H 10 s( 19.80%)p 4.05( 80.20%) 267. (0.00054) RY*( 1) H 11 s( 99.35%)p 0.01( 0.65%) 0.0022 0.9968 0.0035 0.0787 -0.0147 0.0065 268. (0.00021) RY*( 2) H 11 s( 5.09%)p18.65( 94.91%) 0.0006 -0.0250 0.2242 0.3536 0.5667 0.7091 269. (0.00017) RY*( 3) H 11 s( 89.17%)p 0.12( 10.83%) 0.0039 -0.0120 0.9442 0.1200 -0.0783 -0.2962 270. (0.00005) RY*( 4) H 11 s( 3.58%)p26.92( 96.42%) 271. (0.00005) RY*( 5) H 11 s( 2.84%)p34.19( 97.16%) 272. (0.00045) RY*( 1) H 12 s( 98.74%)p 0.01( 1.26%) -0.0029 0.9936 -0.0112 -0.0791 0.0712 -0.0357 273. (0.00022) RY*( 2) H 12 s( 0.62%)p99.99( 99.38%) 0.0002 0.0137 0.0773 0.3368 0.5694 0.7457 274. (0.00017) RY*( 3) H 12 s( 93.07%)p 0.07( 6.93%) 0.0042 0.0382 0.9640 0.1462 -0.2189 0.0005 275. (0.00004) RY*( 4) H 12 s( 5.43%)p17.43( 94.57%) 276. (0.00005) RY*( 5) H 12 s( 2.19%)p44.66( 97.81%) 277. (0.00055) RY*( 1) H 13 s( 99.25%)p 0.01( 0.75%) 0.0024 0.9962 0.0036 0.0279 -0.0532 0.0622 278. (0.00021) RY*( 2) H 13 s( 1.36%)p72.68( 98.64%) 0.0002 -0.0263 0.1135 0.3218 0.5627 0.7525 279. (0.00016) RY*( 3) H 13 s( 93.52%)p 0.07( 6.48%) 0.0038 -0.0165 0.9669 -0.1060 -0.2221 0.0651 280. (0.00005) RY*( 4) H 13 s( 4.40%)p21.72( 95.60%) 281. (0.00005) RY*( 5) H 13 s( 1.51%)p65.12( 98.49%) 282. (0.00063) RY*( 1) H 14 s( 99.62%)p 0.00( 0.38%) -0.0023 0.9981 0.0002 0.0511 -0.0339 -0.0052 283. (0.00023) RY*( 2) H 14 s( 4.38%)p21.84( 95.62%) 0.0002 0.0062 0.2091 0.3198 0.5508 0.7420 284. (0.00015) RY*( 3) H 14 s( 83.44%)p 0.20( 16.56%) 0.0045 0.0002 0.9135 -0.2192 -0.3324 0.0838 285. (0.00005) RY*( 4) H 14 s( 12.15%)p 7.23( 87.85%) 286. (0.00005) RY*( 5) H 14 s( 0.44%)p99.99( 99.56%) 287. (0.00822) RY*( 1) C 15 s( 7.88%)p11.01( 86.78%)d 0.68( 5.34%) 0.0000 -0.0104 0.2523 -0.1226 0.0043 0.0058 -0.2655 -0.0358 -0.0124 0.0208 -0.7918 -0.1138 -0.0324 0.0067 -0.3906 0.0306 -0.0290 0.0259 0.0434 0.0174 0.0192 0.0031 0.1281 -0.0426 -0.0425 0.0671 -0.1601 288. (0.00492) RY*( 2) C 15 s( 6.21%)p14.56( 90.40%)d 0.55( 3.40%) -0.0000 0.0081 0.2449 0.0439 0.0104 -0.0051 0.1725 0.0049 0.0004 -0.0066 0.4309 -0.1272 -0.0129 -0.0221 -0.8183 0.0122 0.0426 0.0098 0.0249 0.0125 -0.0409 0.0418 -0.1485 -0.0078 -0.0116 0.0187 -0.0842 289. (0.00318) RY*( 3) C 15 s( 0.47%)p99.99( 96.28%)d 6.94( 3.25%) -0.0000 -0.0007 -0.0322 0.0572 0.0195 0.0043 -0.9289 0.0346 -0.0100 -0.0022 0.3104 -0.0035 -0.0209 -0.0030 -0.0360 0.0228 -0.0039 -0.0892 -0.1098 0.0439 -0.0482 -0.0048 -0.0015 -0.0344 -0.0832 -0.0015 -0.0121 290. (0.00214) RY*( 4) C 15 s( 49.74%)p 0.94( 46.72%)d 0.07( 3.54%) -0.0000 0.0023 0.6999 0.0844 -0.0186 -0.0070 -0.0137 -0.0679 0.0223 -0.0170 0.0793 -0.4936 0.0750 0.0025 0.3330 -0.3061 -0.0374 0.0607 -0.0520 0.0320 -0.0422 0.0734 -0.0760 -0.0566 0.0358 -0.0865 0.0551 291. (0.00131) RY*( 5) C 15 s( 41.47%)p 0.87( 36.18%)d 0.54( 22.36%) 0.0000 0.0021 -0.4111 0.4956 -0.0063 0.0018 -0.0395 -0.3296 0.0121 0.0084 -0.1824 -0.2111 0.0372 -0.0070 -0.1658 -0.3602 0.1221 0.0722 -0.0852 0.0146 -0.0213 0.2355 -0.1359 -0.1055 0.1391 -0.1899 0.2645 292. (0.00116) RY*( 6) C 15 s( 18.46%)p 3.60( 66.44%)d 0.82( 15.09%) -0.0000 0.0017 0.2792 0.3248 0.0345 0.0026 0.0247 -0.6920 0.0098 -0.0109 0.0300 0.3979 0.0326 -0.0027 0.0518 0.1430 -0.0367 -0.2608 -0.0089 0.0242 0.1699 -0.0610 0.0490 0.0410 -0.1228 0.0854 -0.1523 293. (0.00094) RY*( 7) C 15 s( 51.57%)p 0.54( 27.92%)d 0.40( 20.51%) -0.0000 0.0001 0.1155 0.7087 -0.0049 -0.0070 0.0176 0.4870 0.0388 -0.0035 -0.0625 0.1264 0.1333 -0.0027 -0.0112 -0.0479 0.0055 0.0106 0.1594 -0.0777 -0.1441 -0.1634 0.2544 0.2007 -0.0873 0.0974 -0.0633 294. (0.00074) RY*( 8) C 15 s( 3.39%)p22.06( 74.70%)d 6.47( 21.92%) 0.0000 -0.0008 0.0163 0.1824 0.0178 -0.0006 0.0056 -0.0690 0.0202 0.0023 -0.0457 -0.2610 0.0909 0.0064 0.0655 0.8116 0.0177 0.1400 0.0058 -0.0887 -0.2448 0.0662 -0.1037 -0.0616 -0.0016 -0.3307 0.0588 295. (0.00054) RY*( 9) C 15 s( 2.54%)p 5.95( 15.09%)d32.46( 82.37%) 0.0000 -0.0049 0.1580 0.0111 0.0162 0.0019 0.0098 0.0952 0.0084 -0.0023 0.0346 0.1313 -0.1349 -0.0036 -0.0809 0.0422 0.3109 0.0145 -0.1535 0.0501 0.3447 -0.3438 0.3867 -0.3595 0.2070 -0.3805 0.3066 296. (0.00042) RY*(10) C 15 s( 1.16%)p13.14( 15.25%)d72.01( 83.59%) 0.0000 -0.0007 0.0275 0.0997 0.0303 0.0043 0.0212 0.2760 0.0774 0.0017 -0.0959 0.1096 0.1503 0.0048 0.0039 0.0637 -0.1483 -0.0465 -0.2023 0.5566 0.4498 0.1501 -0.3792 0.1184 -0.1243 -0.2733 -0.1008 297. (0.00033) RY*(11) C 15 s( 2.87%)p 7.65( 21.97%)d26.16( 75.15%) 0.0000 -0.0029 0.1562 -0.0583 0.0303 0.0056 -0.0219 0.1933 -0.0286 -0.0012 -0.0617 0.3575 0.1573 0.0052 -0.0173 -0.0817 -0.1329 -0.4291 0.2384 -0.2845 -0.1656 0.3831 -0.1740 -0.3441 0.1457 -0.2713 0.1090 298. (0.00028) RY*(12) C 15 s( 5.74%)p 4.34( 24.89%)d12.09( 69.37%) 0.0000 -0.0027 0.2017 -0.1243 0.0354 -0.0094 -0.0970 -0.0844 0.0787 0.0037 0.0017 0.4527 0.0605 0.0014 -0.0392 -0.0951 0.0831 0.6306 -0.0141 -0.0784 -0.1321 0.2153 0.0012 0.3756 0.0296 -0.2220 0.1862 299. (0.00016) RY*(13) C 15 s( 3.22%)p 5.10( 16.42%)d24.95( 80.36%) -0.0000 0.0248 -0.0399 -0.1053 0.1375 0.0045 -0.0281 -0.0022 0.0515 0.0107 0.0387 -0.2507 0.0565 -0.0044 -0.0100 0.0401 0.3022 -0.3177 0.2276 -0.2330 0.3674 0.2906 0.2473 0.5183 -0.1137 -0.1720 0.0698 300. (0.00011) RY*(14) C 15 s( 1.53%)p29.32( 44.94%)d34.92( 53.53%) 0.0000 -0.0157 0.1018 -0.0171 -0.0664 -0.0006 -0.0128 0.0771 0.1325 -0.0047 -0.0496 0.0708 0.3387 -0.0135 0.0257 0.1745 0.5218 -0.0385 -0.1369 0.1239 0.0201 0.2091 -0.1215 -0.1165 0.0932 0.5757 0.2951 301. (0.00009) RY*(15) C 15 s( 0.82%)p 9.48( 7.81%)d99.99( 91.36%) 302. (0.00010) RY*(16) C 15 s( 2.96%)p 1.67( 4.94%)d31.14( 92.10%) 303. (0.00005) RY*(17) C 15 s( 1.17%)p 9.81( 11.46%)d74.79( 87.38%) 304. (0.00005) RY*(18) C 15 s( 7.57%)p 5.23( 39.59%)d 6.98( 52.84%) 305. (0.00002) RY*(19) C 15 s( 84.27%)p 0.04( 3.42%)d 0.15( 12.32%) 306. (0.00003) RY*(20) C 15 s( 4.54%)p15.68( 71.20%)d 5.34( 24.26%) 307. (0.00001) RY*(21) C 15 s( 0.29%)p99.99( 96.02%)d12.69( 3.69%) 308. (0.00001) RY*(22) C 15 s( 2.23%)p 0.78( 1.74%)d43.04( 96.03%) 309. (0.00656) RY*( 1) C 16 s( 0.05%)p99.99( 91.84%)d99.99( 8.11%) -0.0000 0.0187 0.0058 0.0073 -0.0048 0.0038 -0.1520 -0.0066 -0.0008 0.0032 -0.2469 -0.0278 0.0074 0.0265 -0.9123 0.0108 -0.0161 0.0285 -0.0651 -0.0145 0.0462 -0.0288 0.0726 -0.0603 0.1302 -0.0448 0.2122 310. (0.00258) RY*( 2) C 16 s( 0.09%)p99.99( 95.57%)d48.70( 4.34%) -0.0000 -0.0152 0.0246 -0.0033 0.0068 -0.0085 -0.2210 0.0341 0.0257 -0.0333 -0.9104 0.1030 0.0942 -0.0055 0.2316 -0.0393 0.0189 -0.0372 0.0232 0.0084 -0.0373 0.0561 -0.1376 0.0757 -0.0461 0.0780 -0.0633 311. (0.00125) RY*( 3) C 16 s( 0.09%)p99.99( 80.27%)d99.99( 19.65%) -0.0000 0.0009 0.0284 0.0029 -0.0088 0.0027 0.7978 0.3386 0.0233 -0.0008 -0.1927 -0.0547 -0.0090 -0.0010 -0.0823 -0.0630 0.0107 0.0974 0.1692 -0.3411 0.0965 0.1156 -0.0597 0.0355 0.1094 0.0478 -0.0163 312. (0.00077) RY*( 4) C 16 s( 52.64%)p 0.12( 6.34%)d 0.78( 41.02%) 0.0000 -0.0041 0.7232 0.0565 -0.0146 -0.0030 -0.0032 -0.0140 0.0012 -0.0025 0.0978 0.0395 -0.0571 -0.0084 -0.1673 0.0243 0.1419 -0.0966 0.0227 0.1340 -0.0851 0.2176 -0.1501 0.1427 -0.1107 0.4392 -0.2825 313. (0.00049) RY*( 5) C 16 s( 0.04%)p99.99( 36.36%)d99.99( 63.60%) 0.0000 -0.0010 0.0070 0.0189 0.0054 0.0060 -0.3476 0.4453 -0.1481 -0.0007 0.1145 -0.0493 0.0010 -0.0008 0.0164 -0.0746 0.0324 0.5806 0.3630 0.0154 -0.0517 -0.0303 -0.0803 0.3264 0.2241 0.0050 -0.0071 314. (0.00040) RY*( 6) C 16 s( 12.46%)p 3.21( 39.99%)d 3.82( 47.55%) -0.0000 0.0043 0.3451 -0.0631 -0.0390 -0.0028 -0.0187 -0.0486 0.1203 -0.0083 -0.0526 -0.3675 0.4772 -0.0055 0.1026 0.0810 0.0079 -0.0588 0.1073 -0.1048 0.1686 -0.2583 0.5531 0.1901 0.0200 -0.0596 0.0912 315. (0.00028) RY*( 7) C 16 s( 19.79%)p 0.39( 7.68%)d 3.66( 72.53%) -0.0000 0.0034 0.4410 -0.0541 0.0217 -0.0058 -0.0150 -0.0173 -0.0251 -0.0157 -0.0261 -0.0907 -0.1313 -0.0129 0.1376 0.0192 0.1723 0.0867 -0.0653 0.0215 0.0121 0.3468 -0.1610 -0.1395 0.0519 -0.6096 0.4159 316. (0.00019) RY*( 8) C 16 s( 12.06%)p 1.43( 17.29%)d 5.86( 70.65%) 0.0000 -0.0268 0.2813 0.2016 0.0105 -0.0017 0.0174 0.0098 0.0552 0.0018 -0.0146 0.2597 0.1860 -0.0217 0.0659 -0.2078 -0.1386 0.3510 -0.1138 -0.0222 -0.0455 -0.3260 0.0214 -0.6413 0.1870 0.0253 -0.1190 317. (0.00009) RY*( 9) C 16 s( 8.05%)p 5.28( 42.50%)d 6.15( 49.45%) 318. (0.00004) RY*(10) C 16 s( 0.86%)p75.01( 64.34%)d40.58( 34.81%) 319. (0.00003) RY*(11) C 16 s( 1.07%)p36.75( 39.49%)d55.32( 59.44%) 320. (0.00004) RY*(12) C 16 s( 5.54%)p 7.78( 43.12%)d 9.26( 51.34%) 321. (0.00003) RY*(13) C 16 s( 0.43%)p44.79( 19.32%)d99.99( 80.25%) 322. (0.00001) RY*(14) C 16 s( 0.93%)p19.96( 18.64%)d86.10( 80.42%) 323. (0.00000) RY*(15) C 16 s( 94.29%)p 0.03( 3.19%)d 0.03( 2.52%) 324. (0.00001) RY*(16) C 16 s( 0.22%)p99.99( 71.22%)d99.99( 28.56%) 325. (0.00000) RY*(17) C 16 s( 0.08%)p 7.28( 0.60%)d99.99( 99.32%) 326. (0.00000) RY*(18) C 16 s( 75.38%)p 0.30( 22.74%)d 0.02( 1.88%) 327. (0.00001) RY*(19) C 16 s( 11.11%)p 7.13( 79.19%)d 0.87( 9.70%) 328. (0.00001) RY*(20) C 16 s( 0.28%)p69.77( 19.42%)d99.99( 80.30%) 329. (0.00001) RY*(21) C 16 s( 3.95%)p14.90( 58.87%)d 9.41( 37.18%) 330. (0.00001) RY*(22) C 16 s( 0.73%)p57.83( 42.19%)d78.23( 57.08%) 331. (0.00643) RY*( 1) C 17 s( 0.51%)p99.99( 89.05%)d20.54( 10.44%) 0.0000 -0.0229 0.0562 -0.0373 0.0037 0.0061 -0.1488 0.0120 -0.0110 0.0262 -0.7225 0.0734 -0.0414 -0.0177 0.5812 -0.0127 0.0079 -0.0285 0.0168 -0.0364 0.0867 -0.0958 0.2804 0.0260 0.0266 -0.0359 0.0632 332. (0.00212) RY*( 2) C 17 s( 0.25%)p99.99( 99.69%)d 0.22( 0.06%) -0.0000 0.0016 0.0051 0.0447 0.0224 0.0108 0.2233 -0.0294 -0.0529 0.0253 0.5537 -0.0719 -0.1244 0.0382 0.7539 -0.1183 -0.1780 0.0064 -0.0024 0.0019 -0.0046 -0.0031 -0.0069 -0.0080 -0.0023 0.0160 -0.0107 333. (0.00117) RY*( 3) C 17 s( 0.15%)p99.99( 83.74%)d99.99( 16.11%) -0.0000 -0.0005 -0.0118 0.0369 0.0047 -0.0144 0.8170 0.3113 0.0628 0.0044 -0.2324 -0.0808 -0.0231 0.0012 -0.0774 -0.0422 -0.0044 0.2881 -0.0896 -0.1809 0.1062 0.0142 -0.0109 0.1504 -0.0401 0.0328 -0.0195 334. (0.00076) RY*( 4) C 17 s( 55.73%)p 0.05( 2.76%)d 0.74( 41.51%) -0.0000 0.0088 0.7395 -0.1011 0.0098 -0.0010 0.0029 -0.0051 0.0203 -0.0075 -0.0970 0.0125 0.0785 0.0092 0.0621 -0.0185 -0.0844 -0.0866 0.0555 0.0943 -0.0896 0.4536 -0.3261 0.2083 -0.1576 0.0587 -0.0620 335. (0.00048) RY*( 5) C 17 s( 1.17%)p30.12( 35.32%)d54.16( 63.51%) -0.0000 -0.0036 0.0584 0.0864 0.0289 0.0001 -0.0092 0.1337 -0.0804 0.0001 0.0365 0.2966 -0.1777 0.0033 -0.0556 0.3554 -0.2802 -0.0356 0.1643 0.0169 -0.0044 -0.1550 0.2459 0.0536 -0.2337 0.3164 -0.6037 336. (0.00041) RY*( 6) C 17 s( 0.29%)p27.78( 8.05%)d99.99( 91.66%) 0.0000 -0.0005 -0.0153 0.0507 0.0093 0.0087 0.1263 -0.2139 0.1100 -0.0021 -0.0339 0.0605 -0.0281 -0.0014 -0.0138 0.0277 -0.0043 -0.3450 -0.2743 -0.5671 -0.4349 0.1970 0.1685 -0.2834 -0.2135 0.1176 0.0679 337. (0.00014) RY*( 7) C 17 s( 15.65%)p 0.48( 7.46%)d 4.91( 76.89%) -0.0000 0.0190 0.3694 -0.1293 0.0546 -0.0054 0.0138 -0.0089 -0.0064 -0.0247 0.0897 -0.1399 -0.0362 0.0167 -0.1230 -0.1038 -0.1362 -0.2413 0.0804 -0.2924 0.0328 -0.6434 0.0669 0.2261 -0.1124 -0.3603 0.0742 338. (0.00008) RY*( 8) C 17 s( 15.16%)p 2.29( 34.69%)d 3.31( 50.16%) 339. (0.00008) RY*( 9) C 17 s( 12.82%)p 5.52( 70.84%)d 1.27( 16.34%) 340. (0.00004) RY*(10) C 17 s( 17.35%)p 0.90( 15.69%)d 3.86( 66.97%) 341. (0.00004) RY*(11) C 17 s( 0.40%)p99.99( 90.36%)d23.23( 9.24%) 342. (0.00002) RY*(12) C 17 s( 0.76%)p26.04( 19.78%)d99.99( 79.46%) 343. (0.00002) RY*(13) C 17 s( 2.99%)p 3.96( 11.83%)d28.49( 85.18%) 344. (0.00001) RY*(14) C 17 s( 68.95%)p 0.09( 6.27%)d 0.36( 24.78%) 345. (0.00000) RY*(15) C 17 s( 0.41%)p99.99( 68.00%)d77.16( 31.59%) 346. (0.00000) RY*(16) C 17 s( 0.88%)p 5.64( 4.96%)d99.99( 94.16%) 347. (0.00000) RY*(17) C 17 s( 84.93%)p 0.09( 7.31%)d 0.09( 7.76%) 348. (0.00000) RY*(18) C 17 s( 0.38%)p99.99( 80.97%)d49.74( 18.66%) 349. (0.00000) RY*(19) C 17 s( 0.52%)p39.95( 20.95%)d99.99( 78.52%) 350. (0.00000) RY*(20) C 17 s( 0.61%)p 5.82( 3.55%)d99.99( 95.84%) 351. (0.00001) RY*(21) C 17 s( 4.34%)p16.16( 70.20%)d 5.86( 25.46%) 352. (0.00001) RY*(22) C 17 s( 15.89%)p 4.32( 68.68%)d 0.97( 15.44%) 353. (0.00628) RY*( 1) C 18 s( 1.04%)p85.41( 89.24%)d 9.30( 9.72%) 0.0000 -0.0214 0.0768 -0.0639 -0.0010 0.0091 -0.2667 -0.0281 -0.0121 0.0276 -0.8267 -0.0894 -0.0378 0.0121 -0.3524 -0.0455 -0.0120 0.0009 -0.0650 0.0021 -0.0344 0.0574 -0.2089 0.0077 0.0697 -0.0715 0.1866 354. (0.00218) RY*( 2) C 18 s( 0.01%)p99.99( 99.58%)d29.35( 0.41%) -0.0000 0.0003 0.0108 -0.0047 -0.0005 0.0002 0.0269 -0.0065 -0.0012 0.0192 0.3705 0.0544 -0.0891 -0.0453 -0.8858 -0.1154 0.2157 -0.0040 0.0035 0.0147 -0.0082 0.0336 -0.0190 0.0218 -0.0129 0.0345 -0.0211 355. (0.00129) RY*( 3) C 18 s( 0.12%)p99.99( 84.81%)d99.99( 15.07%) -0.0000 0.0001 0.0344 -0.0058 0.0024 0.0151 -0.8181 0.3171 -0.0884 -0.0046 0.2332 -0.0871 0.0282 -0.0023 0.0687 -0.0513 0.0087 -0.2665 0.1229 -0.1600 0.0120 0.0581 0.0022 -0.1722 0.0685 0.0333 -0.0015 356. (0.00081) RY*( 4) C 18 s( 49.41%)p 0.06( 2.75%)d 0.97( 47.85%) -0.0000 0.0084 0.6960 -0.0959 0.0205 -0.0035 0.0038 -0.0130 0.0354 -0.0100 -0.1118 -0.0142 0.0997 -0.0040 -0.0337 -0.0083 0.0453 -0.1733 0.1476 -0.0783 0.0709 -0.3632 0.2886 0.2469 -0.2030 0.2451 -0.1949 357. (0.00059) RY*( 5) C 18 s( 0.19%)p99.99( 47.96%)d99.99( 51.85%) 0.0000 -0.0006 0.0072 0.0427 0.0066 0.0008 0.0163 -0.0046 0.0044 -0.0017 0.0172 0.2114 0.1239 0.0036 -0.0321 -0.5752 -0.2949 0.0287 -0.1057 -0.0296 0.2019 -0.2272 0.4043 -0.1135 0.2151 -0.2009 0.3877 358. (0.00037) RY*( 6) C 18 s( 0.06%)p52.56( 3.23%)d99.99( 96.70%) -0.0000 -0.0003 0.0063 0.0239 -0.0015 -0.0068 0.1003 0.1205 0.0116 0.0018 -0.0190 -0.0699 0.0100 0.0005 -0.0154 -0.0389 -0.0220 0.3074 0.2242 -0.6465 -0.5557 0.1266 0.1760 0.1000 0.0954 0.0899 0.1463 359. (0.00013) RY*( 7) C 18 s( 33.48%)p 0.30( 10.15%)d 1.68( 56.37%) -0.0000 0.0123 0.5597 -0.1064 -0.1005 -0.0082 0.0660 -0.0124 0.0671 -0.0263 0.1758 -0.0621 0.2116 -0.0111 0.0742 0.0047 0.0808 0.0306 -0.0406 0.0513 -0.0130 0.4687 -0.1740 0.0240 0.0364 -0.5136 0.2066 360. (0.00011) RY*( 8) C 18 s( 24.88%)p 1.17( 28.99%)d 1.85( 46.13%) 0.0000 -0.0197 0.2062 0.4380 -0.1183 0.0027 0.0310 -0.1120 0.0718 0.0072 0.0713 -0.3555 0.2014 0.0063 0.0706 -0.2471 0.1818 0.1542 -0.1695 0.0786 -0.0824 -0.1541 -0.3071 -0.2844 0.2043 0.3866 0.0752 361. (0.00005) RY*( 9) C 18 s( 3.63%)p18.02( 65.44%)d 8.52( 30.93%) 362. (0.00003) RY*(10) C 18 s( 10.41%)p 2.02( 21.01%)d 6.59( 68.58%) 363. (0.00003) RY*(11) C 18 s( 19.50%)p 3.37( 65.63%)d 0.76( 14.88%) 364. (0.00001) RY*(12) C 18 s( 42.58%)p 0.88( 37.55%)d 0.47( 19.86%) 365. (0.00000) RY*(13) C 18 s( 1.38%)p11.18( 15.46%)d60.18( 83.16%) 366. (0.00001) RY*(14) C 18 s( 4.09%)p 8.92( 36.49%)d14.52( 59.41%) 367. (0.00001) RY*(15) C 18 s( 9.21%)p 9.28( 85.44%)d 0.58( 5.35%) 368. (0.00000) RY*(16) C 18 s( 0.09%)p50.53( 4.74%)d99.99( 95.16%) 369. (0.00001) RY*(17) C 18 s( 5.43%)p10.17( 55.17%)d 7.26( 39.40%) 370. (0.00000) RY*(18) C 18 s( 0.53%)p99.99( 98.12%)d 2.53( 1.35%) 371. (0.00000) RY*(19) C 18 s( 0.19%)p24.76( 4.77%)d99.99( 95.03%) 372. (0.00000) RY*(20) C 18 s( 0.59%)p19.85( 11.75%)d99.99( 87.65%) 373. (0.00000) RY*(21) C 18 s( 91.73%)p 0.05( 4.56%)d 0.04( 3.72%) 374. (0.00001) RY*(22) C 18 s( 1.57%)p17.37( 27.32%)d45.21( 71.11%) 375. (0.00646) RY*( 1) C 19 s( 0.51%)p99.99( 89.58%)d19.63( 9.91%) -0.0000 0.0224 -0.0334 0.0586 0.0006 -0.0056 0.1157 -0.0167 0.0131 -0.0064 0.0512 -0.0403 0.0411 -0.0322 0.9337 -0.0479 0.0304 0.0432 -0.0784 -0.0015 0.0380 -0.0020 0.0417 -0.0785 0.1411 -0.0567 0.2422 376. (0.00214) RY*( 2) C 19 s( 0.36%)p99.99( 99.60%)d 0.11( 0.04%) -0.0000 0.0015 -0.0403 0.0438 0.0088 0.0112 0.2349 -0.0539 -0.0502 0.0447 0.9224 -0.1958 -0.1882 -0.0071 -0.0848 0.0263 0.0261 0.0005 -0.0059 0.0005 -0.0009 -0.0075 -0.0040 -0.0038 0.0020 0.0162 0.0042 377. (0.00131) RY*( 3) C 19 s( 0.00%)p 1.00( 84.42%)d 0.18( 15.57%) 0.0000 -0.0003 0.0060 0.0010 -0.0001 0.0118 -0.8113 -0.3457 -0.0292 -0.0036 0.2147 0.1018 0.0086 -0.0012 0.0878 0.0349 0.0067 -0.1081 -0.0463 -0.3076 0.1424 0.0999 -0.0358 -0.1086 -0.0065 0.0563 -0.0275 378. (0.00077) RY*( 4) C 19 s( 54.57%)p 0.08( 4.17%)d 0.76( 41.27%) -0.0000 0.0070 0.7332 -0.0858 0.0242 0.0001 -0.0117 0.0211 0.0149 0.0019 0.0298 -0.0234 0.0307 -0.0113 -0.1279 0.0886 0.1190 0.0704 -0.0379 -0.0985 0.0660 -0.0940 0.0532 -0.1102 0.0879 -0.4796 0.3614 379. (0.00040) RY*( 5) C 19 s( 0.02%)p99.99( 6.64%)d99.99( 93.34%) -0.0000 0.0007 -0.0065 0.0090 0.0074 0.0083 -0.1416 0.0933 -0.1752 -0.0015 0.0504 0.0254 0.0410 -0.0014 0.0240 -0.0341 0.0163 0.6733 0.4635 -0.1708 -0.0949 -0.0453 -0.0050 0.3986 0.2547 0.0335 -0.0012 380. (0.00041) RY*( 6) C 19 s( 6.86%)p 4.83( 33.09%)d 8.76( 60.05%) 0.0000 -0.0040 0.2144 0.1485 0.0233 0.0003 0.0301 0.1057 -0.0845 0.0038 0.0126 0.4005 -0.3516 -0.0070 0.1002 0.1190 0.0576 -0.0451 0.0889 -0.0262 0.1365 -0.2481 0.6269 -0.0330 -0.0794 0.1900 -0.2705 381. (0.00014) RY*( 7) C 19 s( 12.44%)p 0.47( 5.85%)d 6.57( 81.71%) -0.0000 0.0221 0.3167 -0.1174 0.0990 -0.0041 -0.0083 -0.0320 -0.0068 -0.0034 -0.0154 -0.2009 -0.0091 -0.0290 0.1015 -0.0674 0.0309 -0.3970 0.0919 0.0152 0.0525 0.1927 0.0389 0.6997 -0.1686 0.2819 0.1090 382. (0.00009) RY*( 8) C 19 s( 20.41%)p 2.25( 45.89%)d 1.65( 33.70%) 383. (0.00005) RY*( 9) C 19 s( 2.49%)p35.23( 87.72%)d 3.93( 9.79%) 384. (0.00004) RY*(10) C 19 s( 3.96%)p14.12( 55.95%)d10.12( 40.09%) 385. (0.00005) RY*(11) C 19 s( 26.48%)p 1.79( 47.45%)d 0.98( 26.07%) 386. (0.00005) RY*(12) C 19 s( 28.85%)p 0.55( 15.83%)d 1.92( 55.31%) 387. (0.00002) RY*(13) C 19 s( 4.10%)p 7.31( 29.97%)d16.08( 65.93%) 388. (0.00000) RY*(14) C 19 s( 0.74%)p 4.25( 3.16%)d99.99( 96.10%) 389. (0.00001) RY*(15) C 19 s( 0.05%)p99.99( 15.22%)d99.99( 84.73%) 390. (0.00000) RY*(16) C 19 s( 0.09%)p30.62( 2.64%)d99.99( 97.28%) 391. (0.00001) RY*(17) C 19 s( 0.28%)p99.99( 59.78%)d99.99( 39.95%) 392. (0.00000) RY*(18) C 19 s( 0.39%)p99.99( 93.19%)d16.45( 6.42%) 393. (0.00001) RY*(19) C 19 s( 43.78%)p 1.12( 49.14%)d 0.16( 7.07%) 394. (0.00000) RY*(20) C 19 s( 2.95%)p 1.30( 3.82%)d31.60( 93.23%) 395. (0.00000) RY*(21) C 19 s( 7.25%)p 8.85( 64.14%)d 3.95( 28.61%) 396. (0.00000) RY*(22) C 19 s( 83.57%)p 0.03( 2.89%)d 0.16( 13.55%) 397. (0.00580) RY*( 1) C 20 s( 0.17%)p99.99( 90.60%)d53.91( 9.22%) 0.0000 -0.0183 -0.0220 0.0299 0.0011 -0.0062 0.1600 0.0281 0.0071 -0.0228 0.7519 0.0124 0.0204 0.0099 -0.5533 0.0825 -0.0066 -0.0251 0.0095 -0.0276 0.0828 -0.0471 0.2535 0.0212 0.0413 -0.0684 0.1028 398. (0.00190) RY*( 2) C 20 s( 0.65%)p99.99( 96.56%)d 4.31( 2.79%) -0.0000 -0.0166 0.0744 -0.0247 0.0080 -0.0066 -0.2781 0.0013 0.0335 -0.0168 -0.5429 0.0066 0.0909 -0.0232 -0.7590 0.0343 0.0779 -0.0008 -0.0168 -0.0461 0.0250 -0.1229 0.0402 0.0327 0.0196 -0.0162 0.0803 399. (0.00115) RY*( 3) C 20 s( 0.13%)p99.99( 77.90%)d99.99( 21.97%) 0.0000 -0.0002 0.0341 0.0116 0.0010 -0.0133 0.7327 0.4019 0.0524 0.0018 -0.2410 -0.0922 -0.0028 0.0009 -0.0998 -0.0316 0.0135 -0.1180 0.1989 0.3588 0.0683 -0.1036 -0.0392 -0.0379 0.1269 -0.0505 -0.0206 400. (0.00088) RY*( 4) C 20 s( 52.07%)p 0.15( 7.65%)d 0.77( 40.28%) 0.0000 -0.0038 0.7215 0.0047 -0.0116 -0.0019 0.0288 -0.0380 -0.0032 -0.0093 -0.0311 0.0936 0.0160 0.0052 0.1868 0.0870 -0.1474 0.0370 -0.0757 -0.1533 0.0639 -0.4143 0.2674 -0.1847 0.1488 -0.1912 0.1794 401. (0.00057) RY*( 5) C 20 s( 0.02%)p99.99( 51.94%)d99.99( 48.04%) 0.0000 -0.0006 0.0068 0.0113 0.0068 0.0088 0.4592 -0.4986 0.1248 -0.0035 -0.1229 0.1207 0.0297 -0.0007 -0.0828 0.0047 0.0828 -0.3623 -0.1773 -0.3254 -0.2725 0.1124 0.1013 -0.1943 -0.2096 0.1740 -0.0526 402. (0.00047) RY*( 6) C 20 s( 5.47%)p 7.00( 38.26%)d10.29( 56.27%) 0.0000 0.0052 0.2263 -0.0566 -0.0156 -0.0022 -0.0762 0.0004 0.0695 -0.0021 0.0989 -0.2273 0.2493 0.0013 0.0340 -0.3773 0.3239 -0.1114 0.2199 -0.0209 0.0650 -0.2921 0.1442 0.2674 -0.2330 0.2460 -0.4527 403. (0.00026) RY*( 7) C 20 s( 34.60%)p 0.23( 7.85%)d 1.66( 57.55%) 0.0000 -0.0060 0.5846 0.0021 0.0650 -0.0081 0.0048 -0.0416 0.0566 -0.0276 0.0995 -0.1174 0.1286 0.0036 -0.1546 -0.0636 -0.0674 0.1192 -0.0000 0.1635 -0.1052 0.6110 -0.3435 -0.0356 -0.0685 -0.0784 -0.1416 404. (0.00017) RY*( 8) C 20 s( 2.35%)p 4.73( 11.10%)d36.86( 86.55%) 0.0000 -0.0286 0.0467 0.1164 -0.0833 -0.0036 0.0628 -0.0507 -0.0612 -0.0044 -0.0281 0.0393 0.0258 0.0135 -0.0189 0.2886 0.1179 0.4655 -0.1193 0.1619 0.0846 0.0472 0.1961 -0.2342 0.1950 0.6551 -0.1965 405. (0.00009) RY*( 9) C 20 s( 0.76%)p47.17( 35.79%)d83.65( 63.46%) 406. (0.00009) RY*(10) C 20 s( 11.51%)p 5.95( 68.49%)d 1.74( 20.01%) 407. (0.00006) RY*(11) C 20 s( 3.73%)p 2.14( 7.98%)d23.66( 88.29%) 408. (0.00003) RY*(12) C 20 s( 5.76%)p 2.97( 17.09%)d13.39( 77.15%) 409. (0.00003) RY*(13) C 20 s( 4.57%)p16.43( 75.16%)d 4.43( 20.26%) 410. (0.00002) RY*(14) C 20 s( 5.67%)p 7.23( 41.03%)d 9.40( 53.30%) 411. (0.00003) RY*(15) C 20 s( 6.76%)p 8.87( 60.00%)d 4.92( 33.24%) 412. (0.00001) RY*(16) C 20 s( 0.20%)p61.38( 12.25%)d99.99( 87.55%) 413. (0.00001) RY*(17) C 20 s( 50.45%)p 0.65( 32.63%)d 0.34( 16.92%) 414. (0.00000) RY*(18) C 20 s( 92.09%)p 0.04( 3.67%)d 0.05( 4.24%) 415. (0.00001) RY*(19) C 20 s( 20.59%)p 3.16( 65.16%)d 0.69( 14.26%) 416. (0.00000) RY*(20) C 20 s( 0.60%)p14.51( 8.69%)d99.99( 90.71%) 417. (0.00001) RY*(21) C 20 s( 0.56%)p14.34( 8.01%)d99.99( 91.43%) 418. (0.00001) RY*(22) C 20 s( 1.45%)p56.88( 82.32%)d11.22( 16.24%) 419. (0.00137) RY*( 1) H 21 s( 98.85%)p 0.01( 1.15%) 0.0027 0.9942 0.0027 -0.0337 -0.0624 0.0806 420. (0.00025) RY*( 2) H 21 s( 91.89%)p 0.09( 8.11%) 0.0019 -0.0199 0.9584 0.1695 -0.1050 0.2034 421. (0.00021) RY*( 3) H 21 s( 2.97%)p32.62( 97.03%) -0.0007 -0.0261 0.1705 -0.9470 0.2472 0.1112 422. (0.00004) RY*( 4) H 21 s( 0.81%)p99.99( 99.19%) 423. (0.00005) RY*( 5) H 21 s( 5.51%)p17.14( 94.49%) 424. (0.00057) RY*( 1) H 22 s( 99.65%)p 0.00( 0.35%) 0.0020 0.9982 0.0013 0.0235 0.0277 0.0467 425. (0.00021) RY*( 2) H 22 s( 1.35%)p72.87( 98.65%) 0.0002 -0.0112 0.1158 0.9542 -0.2609 -0.0887 426. (0.00016) RY*( 3) H 22 s( 95.31%)p 0.05( 4.69%) 0.0029 -0.0098 0.9762 -0.0850 0.0580 0.1905 427. (0.00005) RY*( 4) H 22 s( 0.21%)p99.99( 99.79%) 428. (0.00005) RY*( 5) H 22 s( 3.51%)p27.48( 96.49%) 429. (0.00049) RY*( 1) H 23 s( 98.89%)p 0.01( 1.11%) -0.0028 0.9944 -0.0087 -0.0299 -0.0955 -0.0333 430. (0.00022) RY*( 2) H 23 s( 0.21%)p99.99( 99.79%) 0.0002 0.0019 0.0459 0.9619 -0.2532 -0.0924 431. (0.00017) RY*( 3) H 23 s( 93.16%)p 0.07( 6.84%) 0.0043 0.0356 0.9645 0.0265 0.2350 0.1117 432. (0.00004) RY*( 4) H 23 s( 6.58%)p14.19( 93.42%) 433. (0.00005) RY*( 5) H 23 s( 1.19%)p82.70( 98.81%) 434. (0.00049) RY*( 1) H 24 s( 99.21%)p 0.01( 0.79%) -0.0025 0.9960 -0.0072 -0.0366 -0.0720 0.0369 435. (0.00022) RY*( 2) H 24 s( 4.06%)p23.61( 95.94%) 0.0006 0.0238 0.2002 0.9441 -0.2321 -0.1191 436. (0.00018) RY*( 3) H 24 s( 89.85%)p 0.11( 10.15%) 0.0040 0.0226 0.9476 -0.1659 0.2240 -0.1543 437. (0.00005) RY*( 4) H 24 s( 3.79%)p25.41( 96.21%) 438. (0.00005) RY*( 5) H 24 s( 3.13%)p30.97( 96.87%) 439. (0.00057) RY*( 1) H 25 s( 99.92%)p 0.00( 0.08%) -0.0020 0.9996 0.0018 0.0130 0.0237 0.0093 440. (0.00021) RY*( 2) H 25 s( 0.00%)p 1.00(100.00%) -0.0000 0.0053 0.0023 -0.9585 0.2704 0.0898 441. (0.00016) RY*( 3) H 25 s( 89.06%)p 0.12( 10.94%) 0.0040 -0.0039 0.9437 0.0289 0.1852 -0.2725 442. (0.00006) RY*( 4) H 25 s( 3.87%)p24.86( 96.13%) 443. (0.00006) RY*( 5) H 25 s( 7.19%)p12.91( 92.81%) 444. (0.00471) RY*( 1) C 26 s( 2.92%)p32.07( 93.56%)d 1.21( 3.53%) 0.0000 -0.0078 0.1705 -0.0060 0.0017 -0.0096 0.3418 -0.0094 0.0028 -0.0162 0.6060 -0.0118 0.0340 -0.0058 0.6705 0.0037 0.0074 -0.0427 -0.0432 0.0626 -0.0453 -0.0615 -0.0195 0.0750 0.0841 0.0285 0.0889 445. (0.00447) RY*( 2) C 26 s( 6.28%)p14.61( 91.79%)d 0.31( 1.93%) 0.0000 -0.0113 0.2501 0.0103 0.0034 0.0041 0.8587 0.0046 -0.0281 0.0012 -0.1056 -0.0259 -0.0173 0.0007 -0.4082 0.0278 0.0166 0.0038 0.0122 0.0093 -0.0211 -0.0013 0.0699 -0.0027 0.0961 -0.0443 -0.0499 446. (0.00283) RY*( 3) C 26 s( 3.13%)p29.81( 93.40%)d 1.11( 3.46%) 0.0000 -0.0044 0.1766 0.0074 -0.0079 0.0059 -0.2540 0.0150 0.0009 -0.0039 0.7258 0.0245 -0.0087 0.0011 -0.5844 -0.0145 0.0046 -0.1070 -0.0771 0.0268 0.0114 -0.0081 0.0707 0.0598 0.0448 -0.0385 -0.0652 447. (0.00095) RY*( 4) C 26 s( 76.22%)p 0.20( 15.08%)d 0.11( 8.70%) 0.0000 0.0023 0.8706 0.0636 -0.0170 0.0002 -0.2641 -0.0253 -0.0586 -0.0186 -0.2266 -0.0509 -0.0512 0.0181 0.1067 0.0856 0.0326 0.0447 -0.0278 -0.0459 -0.0693 -0.0273 0.0723 -0.0120 0.0984 -0.2321 0.0874 448. (0.00047) RY*( 5) C 26 s( 0.95%)p 6.68( 6.32%)d98.08( 92.74%) 0.0000 -0.0005 0.0754 0.0587 -0.0182 -0.0039 -0.0099 -0.0329 -0.0920 -0.0071 -0.0062 -0.0548 0.0318 -0.0045 0.0015 -0.2104 0.0717 -0.2028 0.2516 -0.4808 0.6191 -0.1586 -0.1146 -0.0003 0.3047 0.2661 0.0807 449. (0.00034) RY*( 6) C 26 s( 8.28%)p 2.53( 20.91%)d 8.56( 70.81%) -0.0000 0.0047 0.2718 -0.0857 -0.0387 0.0169 -0.0122 0.1771 0.0645 0.0055 -0.0394 0.2244 0.1167 -0.0193 -0.0266 -0.3212 -0.0575 -0.1994 0.2485 0.3735 -0.0906 0.2283 -0.3592 -0.1672 -0.1743 0.4669 -0.0378 450. (0.00026) RY*( 7) C 26 s( 0.80%)p24.70( 19.83%)d98.87( 79.37%) 0.0000 -0.0036 -0.0234 0.0831 -0.0238 0.0063 0.0664 -0.2189 0.0540 0.0044 0.0496 0.0770 -0.2358 0.0152 0.0111 0.2059 0.1904 -0.4065 0.2456 -0.0497 0.1800 0.2859 -0.2739 0.0029 -0.4169 -0.4265 0.1443 451. (0.00019) RY*( 8) C 26 s( 0.93%)p13.04( 12.07%)d94.04( 87.01%) 0.0000 -0.0041 0.0823 0.0240 -0.0434 -0.0159 0.0115 -0.1438 -0.0327 -0.0084 -0.0105 -0.1107 -0.1573 -0.0044 -0.0370 -0.2408 -0.0445 0.3815 0.1175 0.1774 0.1980 -0.1837 -0.0851 0.6814 -0.3617 0.0621 0.0100 452. (0.00017) RY*( 9) C 26 s( 3.30%)p14.97( 49.37%)d14.35( 47.33%) -0.0000 0.0029 -0.0134 0.1786 -0.0300 0.0122 -0.0091 -0.4093 0.1789 -0.0083 -0.0429 0.2154 -0.4442 -0.0082 0.0128 -0.1602 0.1496 -0.1903 -0.0215 0.2273 -0.0737 -0.5094 0.2019 -0.2387 0.0207 0.1366 -0.0569 453. (0.00014) RY*(10) C 26 s( 0.76%)p68.47( 52.12%)d61.90( 47.12%) -0.0000 -0.0001 0.0123 0.0085 0.0859 0.0141 -0.0462 0.0579 0.0323 -0.0049 -0.0254 -0.5516 0.0718 -0.0051 0.0176 0.4514 0.0159 -0.1671 0.1817 0.4853 0.2855 -0.1290 0.0606 -0.0494 0.0493 0.1227 -0.2302 454. (0.00010) RY*(11) C 26 s( 0.21%)p86.68( 17.80%)d99.99( 81.99%) 0.0000 -0.0006 0.0172 -0.0061 0.0415 0.0013 0.0053 0.0775 -0.2976 -0.0192 -0.1010 -0.1997 0.1205 -0.0051 0.0330 -0.1204 -0.0535 -0.6243 -0.1765 -0.2150 -0.3037 -0.1741 0.1688 0.2917 -0.2833 0.1157 -0.1518 455. (0.00010) RY*(12) C 26 s( 2.41%)p13.81( 33.25%)d26.72( 64.34%) -0.0000 -0.0034 0.0490 0.1381 0.0509 -0.0036 0.0014 -0.1980 -0.0381 0.0142 0.1082 -0.4004 -0.2683 -0.0144 -0.0470 0.1935 0.0878 0.2524 0.1116 -0.3609 -0.3393 0.1414 -0.1368 -0.1956 -0.1914 0.4515 0.0665 456. (0.00007) RY*(13) C 26 s( 5.72%)p10.07( 57.61%)d 6.41( 36.67%) 457. (0.00005) RY*(14) C 26 s( 1.04%)p42.66( 44.24%)d52.77( 54.72%) 458. (0.00004) RY*(15) C 26 s( 1.34%)p 9.10( 12.20%)d64.49( 86.46%) 459. (0.00002) RY*(16) C 26 s( 2.46%)p26.97( 66.45%)d12.62( 31.09%) 460. (0.00002) RY*(17) C 26 s( 4.19%)p 6.41( 26.85%)d16.47( 68.97%) 461. (0.00000) RY*(18) C 26 s( 0.18%)p20.28( 3.61%)d99.99( 96.22%) 462. (0.00001) RY*(19) C 26 s( 77.75%)p 0.25( 19.35%)d 0.04( 2.90%) 463. (0.00000) RY*(20) C 26 s( 97.30%)p 0.02( 1.76%)d 0.01( 0.95%) 464. (0.00001) RY*(21) C 26 s( 2.84%)p30.57( 86.74%)d 3.67( 10.42%) 465. (0.00001) RY*(22) C 26 s( 1.00%)p76.16( 76.11%)d22.90( 22.89%) 466. (0.00455) RY*( 1) C 27 s( 0.38%)p99.99( 96.44%)d 8.47( 3.18%) 0.0000 -0.0028 0.0598 -0.0132 0.0003 0.0006 -0.2666 0.0179 -0.0010 -0.0062 0.3869 -0.0334 0.0126 -0.0129 0.8599 0.0483 0.0024 -0.0049 0.0171 -0.0468 0.0018 0.0006 0.1012 0.0542 -0.0588 -0.0355 -0.1067 467. (0.00399) RY*( 2) C 27 s( 4.25%)p21.38( 90.94%)d 1.13( 4.80%) 0.0000 -0.0028 0.2055 0.0150 -0.0083 0.0034 0.6476 -0.0347 -0.0217 0.0081 -0.5482 0.0160 0.0141 -0.0086 0.4323 -0.0204 -0.0023 0.0272 -0.1397 -0.0165 0.0682 -0.0539 0.0686 -0.0606 0.0919 -0.0134 -0.0542 468. (0.00293) RY*( 3) C 27 s( 9.18%)p 9.44( 86.65%)d 0.45( 4.17%) 0.0000 -0.0094 0.3028 -0.0036 -0.0026 -0.0022 -0.6881 0.0345 0.0062 0.0062 -0.6235 -0.0044 -0.0069 0.0047 0.0486 0.0174 -0.0160 -0.0044 -0.0497 0.0349 -0.0114 -0.0466 0.0426 0.0699 0.1684 -0.0256 0.0012 469. (0.00099) RY*( 4) C 27 s( 75.31%)p 0.20( 15.28%)d 0.13( 9.42%) 0.0000 -0.0007 0.8654 0.0632 -0.0141 0.0003 0.1222 -0.0267 0.0702 0.0265 0.3067 0.0715 -0.0179 -0.0124 -0.1654 -0.0655 0.0123 -0.1063 0.1037 0.1602 -0.1168 -0.0739 0.0593 0.1059 0.0311 -0.1030 -0.0321 470. (0.00045) RY*( 5) C 27 s( 3.84%)p 2.41( 9.25%)d22.64( 86.91%) 0.0000 -0.0056 -0.0500 0.1883 0.0200 0.0048 0.0310 -0.1051 0.1211 0.0106 -0.0989 0.1981 -0.1113 -0.0027 0.0498 0.0101 -0.0412 -0.5167 0.1771 -0.2504 0.2944 0.0521 -0.2335 0.5070 -0.2014 -0.1698 0.1942 471. (0.00036) RY*( 6) C 27 s( 0.74%)p12.95( 9.54%)d99.99( 89.73%) 0.0000 0.0004 0.0722 -0.0412 0.0213 0.0109 -0.0016 0.1231 -0.1225 0.0119 0.1493 0.0292 -0.1774 -0.0003 -0.0646 -0.0594 -0.0512 0.1285 0.0961 -0.5445 0.4248 -0.3352 0.1143 -0.0565 0.5002 0.1138 0.0533 472. (0.00030) RY*( 7) C 27 s( 0.10%)p99.99( 11.21%)d99.99( 88.68%) 0.0000 -0.0047 0.0280 0.0141 -0.0005 0.0206 0.0255 0.1580 -0.0105 0.0039 0.0245 -0.0758 0.0119 -0.0260 -0.0574 0.1833 0.2048 0.2627 -0.2690 -0.3731 -0.2028 0.1995 0.0802 0.1012 0.0070 -0.6905 0.1785 473. (0.00018) RY*( 8) C 27 s( 2.77%)p 9.11( 25.26%)d25.95( 71.96%) 0.0000 -0.0065 -0.0677 0.1516 0.0117 0.0199 0.0014 0.0406 -0.0478 0.0124 0.0030 -0.1239 0.0157 0.0088 0.0021 -0.4813 0.0294 0.4750 -0.1231 0.2190 0.1415 -0.3217 0.0392 0.5134 -0.1918 -0.0225 0.0708 474. (0.00016) RY*( 9) C 27 s( 10.02%)p 1.05( 10.52%)d 7.93( 79.46%) -0.0000 -0.0007 0.2758 0.1546 -0.0155 0.0062 -0.0201 0.1599 0.1178 -0.0161 -0.0152 -0.1848 0.1379 0.0066 0.0146 0.0529 -0.0927 0.3354 -0.0285 -0.3033 0.1839 0.3761 -0.3802 -0.0953 -0.3130 0.3836 0.1237 475. (0.00014) RY*(10) C 27 s( 2.32%)p36.57( 84.79%)d 5.56( 12.89%) 0.0000 -0.0002 0.0457 0.1153 -0.0884 -0.0039 -0.0471 -0.0876 -0.5455 0.0044 0.0423 0.2796 0.5953 -0.0012 -0.0278 0.0645 -0.3179 -0.0699 -0.1932 -0.0751 0.0418 -0.1956 -0.0363 -0.0889 -0.1372 -0.0803 0.0812 476. (0.00011) RY*(11) C 27 s( 8.36%)p 7.53( 62.96%)d 3.43( 28.69%) -0.0000 -0.0033 -0.0250 0.2850 0.0416 -0.0065 -0.0911 -0.2759 0.1637 -0.0107 0.0173 0.5161 -0.0920 -0.0029 0.0849 -0.4617 0.1506 0.1527 0.0130 -0.0074 -0.0024 0.1185 -0.1357 -0.4192 0.0680 -0.1476 0.1696 477. (0.00008) RY*(12) C 27 s( 5.02%)p 5.04( 25.31%)d13.87( 69.67%) 478. (0.00006) RY*(13) C 27 s( 2.39%)p33.77( 80.88%)d 6.98( 16.73%) 479. (0.00003) RY*(14) C 27 s( 0.63%)p29.02( 18.40%)d99.99( 80.97%) 480. (0.00004) RY*(15) C 27 s( 0.63%)p99.99( 86.01%)d21.10( 13.36%) 481. (0.00003) RY*(16) C 27 s( 1.04%)p43.46( 45.28%)d51.53( 53.68%) 482. (0.00001) RY*(17) C 27 s( 73.43%)p 0.23( 17.23%)d 0.13( 9.34%) 483. (0.00001) RY*(18) C 27 s( 1.08%)p 5.52( 5.99%)d85.74( 92.93%) 484. (0.00001) RY*(19) C 27 s( 1.06%)p19.00( 20.19%)d74.13( 78.75%) 485. (0.00000) RY*(20) C 27 s( 97.10%)p 0.03( 2.77%)d 0.00( 0.13%) 486. (0.00000) RY*(21) C 27 s( 0.10%)p99.99( 89.08%)d99.99( 10.82%) 487. (0.00001) RY*(22) C 27 s( 0.21%)p30.99( 6.49%)d99.99( 93.30%) 488. (0.00984) RY*( 1) C 28 s( 0.11%)p99.99( 97.72%)d20.22( 2.17%) 0.0000 0.0003 0.0325 0.0041 0.0004 -0.0066 -0.2762 -0.0089 0.0028 -0.0279 -0.3139 -0.0041 -0.0030 -0.0557 -0.8933 -0.0161 0.0036 -0.0003 -0.0035 -0.0473 -0.0303 -0.0599 -0.0288 0.0764 0.0258 0.0792 0.0370 489. (0.00622) RY*( 2) C 28 s( 7.62%)p11.50( 87.69%)d 0.61( 4.68%) -0.0000 0.0024 0.2751 0.0234 -0.0022 -0.0032 -0.3819 -0.0737 0.0013 -0.0068 0.8338 0.0278 0.0184 0.0163 -0.1698 0.0086 -0.0022 0.0739 0.0567 -0.0452 -0.0219 -0.0170 -0.0563 0.0709 -0.0503 -0.1521 -0.0387 490. (0.00396) RY*( 3) C 28 s( 4.52%)p19.17( 86.70%)d 1.94( 8.78%) -0.0000 -0.0014 0.2051 -0.0533 -0.0182 -0.0124 0.8401 -0.0057 -0.0205 -0.0261 0.2262 -0.0803 0.0375 0.0080 -0.3147 0.0073 -0.0407 -0.0393 0.0274 -0.1166 -0.0150 -0.2473 -0.0504 -0.0048 -0.0328 -0.0812 0.0181 491. (0.00153) RY*( 4) C 28 s( 2.71%)p 5.09( 13.79%)d30.82( 83.50%) 0.0000 0.0010 0.1533 0.0596 0.0058 -0.0135 0.1463 -0.1473 0.0399 0.0220 -0.1076 0.2115 -0.0068 0.0160 -0.0546 0.1746 0.0501 0.5362 0.0229 -0.3064 0.0286 0.6261 0.0652 0.0040 0.0324 -0.2339 -0.0150 492. (0.00136) RY*( 5) C 28 s( 18.10%)p 0.87( 15.67%)d 3.66( 66.23%) 0.0000 -0.0018 0.4183 0.0734 0.0242 -0.0107 -0.0144 -0.1540 0.0110 -0.0033 -0.1305 -0.1240 -0.0701 -0.0240 0.1673 -0.2559 -0.0346 0.4042 0.0102 -0.0031 -0.0148 -0.2367 0.0297 0.5175 -0.0119 0.4109 -0.0701 493. (0.00112) RY*( 6) C 28 s( 6.13%)p 3.48( 21.32%)d11.84( 72.55%) -0.0000 -0.0051 0.2368 -0.0675 0.0245 -0.0004 -0.0576 -0.0664 -0.0340 -0.0018 -0.2277 -0.2099 -0.0144 0.0218 0.0481 0.3246 0.0083 0.1417 0.0265 0.4945 -0.1370 -0.1835 -0.1660 0.1107 -0.1043 -0.5956 -0.0480 494. (0.00080) RY*( 7) C 28 s( 58.91%)p 0.20( 11.75%)d 0.50( 29.34%) 0.0000 -0.0005 0.7661 -0.0461 0.0017 0.0134 -0.0680 0.2215 -0.0453 0.0162 -0.1620 0.1653 0.0178 -0.0057 0.0658 -0.0504 -0.0239 -0.2566 -0.0933 0.0369 0.0738 0.1028 -0.0114 -0.4294 0.0679 0.1059 -0.0341 495. (0.00071) RY*( 8) C 28 s( 1.45%)p10.47( 15.19%)d57.47( 83.36%) -0.0000 -0.0020 0.1147 -0.0240 0.0277 -0.0020 -0.0224 -0.0977 -0.0007 -0.0100 -0.0846 -0.3156 -0.0698 -0.0010 0.0680 0.1572 0.0278 -0.5026 0.1844 -0.3571 -0.0060 0.3074 -0.3494 0.3422 -0.2620 0.0155 -0.1298 496. (0.00054) RY*( 9) C 28 s( 1.47%)p 5.77( 8.51%)d61.05( 90.02%) 0.0000 0.0027 -0.0365 0.0989 -0.0603 0.0027 0.1640 0.0269 -0.1012 0.0027 0.1554 -0.0291 -0.0674 0.0009 -0.1194 0.0087 0.0575 -0.0454 -0.2389 0.5382 -0.4367 0.4625 -0.0542 0.0616 -0.1234 0.3448 -0.0762 497. (0.00036) RY*(10) C 28 s( 4.94%)p 1.56( 7.71%)d17.68( 87.35%) -0.0000 0.0050 0.0075 0.2135 -0.0611 -0.0029 0.0754 0.0391 -0.0546 -0.0070 0.0797 -0.1682 -0.0465 0.0073 -0.0831 0.1195 -0.0940 -0.0630 0.1433 0.3642 0.7527 0.2139 0.0444 0.1562 0.2581 0.0754 0.0732 498. (0.00030) RY*(11) C 28 s( 3.57%)p 4.47( 15.95%)d22.56( 80.48%) -0.0000 0.0057 0.0942 0.1632 -0.0121 -0.0064 -0.0319 -0.0189 0.1131 -0.0134 0.0163 -0.3020 0.1188 0.0067 0.0260 0.1920 -0.0440 -0.2048 -0.5667 -0.1810 -0.1313 0.0158 0.4700 0.2029 0.3062 -0.1355 0.1316 499. (0.00018) RY*(12) C 28 s( 4.96%)p15.50( 76.96%)d 3.64( 18.08%) -0.0000 -0.0031 0.0309 0.2205 0.0087 -0.0003 0.0515 -0.6739 0.0799 -0.0086 -0.0570 0.5090 -0.0887 0.0067 0.0076 -0.1887 -0.0234 -0.3180 -0.1451 0.1241 0.0600 -0.0491 -0.0522 0.1006 0.0179 -0.1537 0.0205 500. (0.00013) RY*(13) C 28 s( 0.30%)p10.51( 3.15%)d99.99( 96.55%) 0.0000 -0.0003 0.0294 -0.0032 0.0461 0.0008 -0.0058 0.0513 -0.0513 0.0022 0.0215 0.0887 0.0411 0.0037 0.0724 0.0977 0.0374 0.0243 0.0390 -0.0348 -0.1887 0.0016 -0.4908 0.0983 0.4342 0.0755 0.6941 501. (0.00009) RY*(14) C 28 s( 13.07%)p 4.93( 64.50%)d 1.72( 22.42%) 502. (0.00005) RY*(15) C 28 s( 3.66%)p 5.35( 19.62%)d20.94( 76.72%) 503. (0.00001) RY*(16) C 28 s( 1.81%)p45.70( 82.84%)d 8.47( 15.35%) 504. (0.00002) RY*(17) C 28 s( 6.37%)p12.44( 79.30%)d 2.25( 14.33%) 505. (0.00001) RY*(18) C 28 s( 0.21%)p99.99( 96.59%)d15.49( 3.21%) 506. (0.00002) RY*(19) C 28 s( 70.46%)p 0.09( 6.59%)d 0.33( 22.96%) 507. (0.00001) RY*(20) C 28 s( 1.21%)p 0.28( 0.34%)d81.35( 98.45%) 508. (0.00000) RY*(21) C 28 s( 0.60%)p99.99( 79.07%)d34.13( 20.33%) 509. (0.00000) RY*(22) C 28 s( 87.84%)p 0.11( 9.51%)d 0.03( 2.65%) 510. (0.00334) RY*( 1) C 29 s( 0.71%)p99.99( 96.84%)d 3.48( 2.46%) -0.0000 0.0073 0.0463 0.0696 -0.0032 0.0132 -0.8205 -0.0512 -0.0151 0.0052 -0.5047 0.0510 0.0155 -0.0058 0.1852 -0.0149 -0.0054 0.0194 -0.0151 0.0259 -0.0208 -0.0039 0.0365 -0.0123 0.1409 -0.0330 -0.0203 511. (0.00177) RY*( 2) C 29 s( 0.06%)p99.99( 91.53%)d99.99( 8.42%) 0.0000 -0.0019 0.0212 0.0095 0.0033 -0.0033 0.0840 0.0129 0.0225 -0.0032 -0.4233 -0.0072 0.0182 -0.0009 -0.8495 0.0773 0.0197 0.0441 0.0141 0.0295 0.0336 0.0691 -0.0711 -0.1409 0.0806 -0.1590 0.1362 512. (0.00104) RY*( 3) C 29 s( 27.06%)p 2.54( 68.69%)d 0.16( 4.25%) 0.0000 0.0111 0.5166 0.0603 0.0078 -0.0140 -0.4000 -0.0188 -0.0283 0.0173 0.5965 0.1902 0.0283 -0.0075 -0.3405 -0.1264 -0.0208 0.0421 -0.0814 0.0651 0.0030 -0.1381 -0.0163 0.0384 -0.0686 -0.0513 0.0413 513. (0.00034) RY*( 4) C 29 s( 2.47%)p 3.23( 7.97%)d36.30( 89.56%) -0.0000 -0.0013 -0.0988 0.1214 0.0130 0.0075 0.0185 0.0626 -0.1519 0.0009 -0.1100 0.0740 -0.0568 0.0005 -0.0338 -0.1723 -0.0272 0.0756 -0.0472 0.3342 -0.1459 0.1519 -0.2521 0.7542 -0.2475 -0.0393 0.1909 514. (0.00030) RY*( 5) C 29 s( 0.52%)p12.41( 6.40%)d99.99( 93.08%) 0.0000 0.0015 0.0528 0.0470 -0.0125 -0.0042 -0.0797 0.0642 -0.0762 0.0188 0.0605 -0.1166 0.0583 -0.0090 -0.0188 0.1476 0.0671 -0.5871 0.3280 -0.4134 0.1425 0.1605 0.0160 0.2702 -0.0633 -0.4277 -0.0367 515. (0.00020) RY*( 6) C 29 s( 12.13%)p 4.45( 53.96%)d 2.79( 33.91%) -0.0000 -0.0089 0.2149 0.2739 0.0073 0.0128 0.1862 0.1005 -0.1858 -0.0150 -0.2090 0.5615 0.1107 0.0060 0.1191 -0.2697 0.0408 0.2100 -0.0297 -0.4115 0.2112 0.1968 0.0037 -0.0951 -0.1798 0.0073 -0.0010 516. (0.00014) RY*( 7) C 29 s( 9.39%)p 3.00( 28.13%)d 6.65( 62.48%) 0.0000 -0.0085 0.2891 0.0820 -0.0592 -0.0079 0.1925 -0.1366 -0.1450 -0.0033 -0.0853 0.1127 0.2490 -0.0275 0.2216 0.2577 -0.0788 0.0438 0.0168 0.4037 -0.2890 0.0291 0.1904 -0.1708 -0.0252 -0.5516 0.0702 517. (0.00011) RY*( 8) C 29 s( 9.86%)p 3.10( 30.58%)d 6.04( 59.57%) 0.0000 -0.0086 0.2969 0.0952 -0.0361 -0.0043 0.1887 -0.0120 -0.2595 0.0214 -0.2413 -0.1089 0.1640 0.0135 -0.0119 -0.2516 -0.2039 -0.3056 0.1883 0.0661 0.0103 -0.5449 0.1635 0.1253 0.1447 0.3174 0.0357 518. (0.00008) RY*( 9) C 29 s( 37.75%)p 1.15( 43.59%)d 0.49( 18.66%) 519. (0.00004) RY*(10) C 29 s( 7.43%)p 9.12( 67.82%)d 3.33( 24.75%) 520. (0.00002) RY*(11) C 29 s( 4.23%)p 3.87( 16.36%)d18.79( 79.42%) 521. (0.00001) RY*(12) C 29 s( 0.60%)p99.99( 94.04%)d 8.85( 5.35%) 522. (0.00001) RY*(13) C 29 s( 8.54%)p 9.88( 84.39%)d 0.83( 7.06%) 523. (0.00000) RY*(14) C 29 s( 0.73%)p 8.78( 6.37%)d99.99( 92.91%) 524. (0.00000) RY*(15) C 29 s( 99.03%)p 0.01( 0.91%)d 0.00( 0.06%) 525. (0.00000) RY*(16) C 29 s( 0.08%)p51.44( 4.22%)d99.99( 95.70%) 526. (0.00001) RY*(17) C 29 s( 31.11%)p 1.72( 53.64%)d 0.49( 15.25%) 527. (0.00000) RY*(18) C 29 s( 0.46%)p 5.28( 2.43%)d99.99( 97.10%) 528. (0.00001) RY*(19) C 29 s( 6.68%)p12.09( 80.79%)d 1.88( 12.53%) 529. (0.00000) RY*(20) C 29 s( 0.14%)p65.87( 9.35%)d99.99( 90.51%) 530. (0.00000) RY*(21) C 29 s( 40.80%)p 1.15( 47.06%)d 0.30( 12.14%) 531. (0.00001) RY*(22) C 29 s( 0.28%)p19.20( 5.36%)d99.99( 94.36%) 532. (0.00114) RY*( 1) H 30 s( 98.66%)p 0.01( 1.34%) -0.0025 0.9933 -0.0029 0.1101 0.0201 -0.0295 533. (0.00015) RY*( 2) H 30 s( 88.30%)p 0.13( 11.70%) 0.0029 0.0258 0.9393 -0.1042 -0.1222 0.3020 534. (0.00012) RY*( 3) H 30 s( 0.45%)p99.99( 99.55%) 0.0044 0.0390 0.0545 -0.5076 0.8590 -0.0004 535. (0.00012) RY*( 4) H 30 s( 4.66%)p20.46( 95.34%) 0.0030 0.0180 0.2151 -0.3527 -0.2233 -0.8827 536. (0.00003) RY*( 5) H 30 s( 7.95%)p11.58( 92.05%) 537. (0.00087) RY*( 1) H 31 s( 96.48%)p 0.04( 3.52%) -0.0031 0.9822 0.0001 0.0378 -0.1828 -0.0200 538. (0.00016) RY*( 2) H 31 s( 47.82%)p 1.09( 52.18%) 0.0002 -0.0552 0.6893 0.6841 -0.1717 0.1562 539. (0.00010) RY*( 3) H 31 s( 48.79%)p 1.05( 51.21%) 0.0038 0.0923 0.6924 -0.6138 0.3622 0.0637 540. (0.00010) RY*( 4) H 31 s( 0.79%)p99.99( 99.21%) 541. (0.00003) RY*( 5) H 31 s( 6.15%)p15.26( 93.85%) 542. (0.00086) RY*( 1) H 32 s( 95.63%)p 0.05( 4.37%) -0.0030 0.9779 -0.0006 0.0629 -0.1125 0.1647 543. (0.00016) RY*( 2) H 32 s( 58.89%)p 0.70( 41.11%) 0.0007 -0.0489 0.7658 0.6128 -0.1778 -0.0626 544. (0.00011) RY*( 3) H 32 s( 37.34%)p 1.68( 62.66%) 0.0027 0.0790 0.6059 -0.7714 -0.0080 -0.1777 545. (0.00011) RY*( 4) H 32 s( 3.30%)p29.33( 96.70%) -0.0006 0.0905 0.1574 0.1022 0.9740 0.0891 546. (0.00003) RY*( 5) H 32 s( 4.88%)p19.51( 95.12%) 547. (0.00402) RY*( 1) O 33 s( 2.24%)p43.02( 96.22%)d 0.69( 1.54%) 0.0000 0.0006 0.1495 -0.0036 -0.0006 0.0065 -0.8817 0.2917 -0.0190 -0.0036 0.2843 -0.0960 0.0134 0.0039 0.0722 0.0566 -0.0237 0.0780 0.0054 0.0330 0.0549 -0.0024 -0.0163 0.0515 -0.0193 -0.0435 0.0013 548. (0.00254) RY*( 2) O 33 s( 1.25%)p74.74( 93.67%)d 4.05( 5.08%) -0.0000 -0.0002 0.1117 0.0060 -0.0043 -0.0029 -0.0137 -0.2170 0.0093 -0.0160 -0.2259 -0.3034 -0.0042 0.0001 0.8627 0.0323 -0.0254 -0.0080 0.0293 0.0710 -0.0019 0.0121 0.0093 -0.0884 -0.0606 -0.1606 -0.0856 549. (0.00136) RY*( 3) O 33 s( 17.52%)p 4.47( 78.23%)d 0.24( 4.25%) 0.0000 0.0094 0.4180 0.0182 0.0036 0.0107 0.3447 0.2546 -0.0019 0.0121 0.4852 0.0302 -0.0321 0.0002 0.1346 0.5759 -0.1063 -0.1717 -0.0568 -0.0476 0.0292 -0.0353 -0.0122 0.0010 0.0287 -0.0350 0.0567 550. (0.00112) RY*( 4) O 33 s( 39.47%)p 1.32( 52.23%)d 0.21( 8.30%) -0.0000 0.0061 0.6244 0.0690 -0.0028 -0.0077 -0.0463 -0.0640 -0.0096 -0.0305 -0.4504 -0.4262 -0.0411 0.0283 -0.3545 0.0446 -0.0190 -0.1641 0.0020 0.0468 0.0263 0.1737 0.0471 0.1328 -0.0196 0.0358 0.0391 551. (0.00045) RY*( 5) O 33 s( 4.08%)p19.06( 77.79%)d 4.44( 18.12%) -0.0000 -0.0123 0.1811 -0.0884 -0.0064 -0.0000 0.0537 -0.5791 0.0328 0.0171 0.5386 -0.3034 0.0687 -0.0053 -0.1153 -0.1917 -0.0372 0.3334 0.1188 0.0809 -0.0571 -0.1147 0.0958 0.0855 0.0437 0.0839 -0.0872 552. (0.00040) RY*( 6) O 33 s( 7.35%)p 9.73( 71.50%)d 2.88( 21.15%) -0.0000 -0.0178 0.2688 0.0195 -0.0223 0.0081 0.1990 0.4403 0.0227 0.0077 0.1288 -0.1451 0.0759 0.0045 0.0342 -0.6561 -0.0761 0.0123 -0.0448 -0.1759 0.0508 -0.1573 -0.0934 -0.3443 -0.0611 -0.1293 -0.0583 553. (0.00020) RY*( 7) O 33 s( 15.68%)p 2.98( 46.64%)d 2.40( 37.68%) -0.0000 0.0011 0.3936 -0.0422 -0.0049 -0.0043 -0.0940 -0.2377 0.0132 -0.0097 -0.1193 0.6080 -0.0892 0.0302 -0.0217 -0.0578 -0.0650 0.1627 0.0605 0.0928 -0.0040 -0.0906 0.1330 -0.1609 0.1489 -0.4930 0.1449 554. (0.00012) RY*( 8) O 33 s( 0.78%)p19.97( 15.53%)d99.99( 83.70%) -0.0000 -0.0010 0.0639 0.0588 0.0152 -0.0170 0.1719 0.3266 -0.0468 -0.0123 -0.1028 0.0164 0.0015 -0.0023 0.0631 0.0278 -0.0290 0.7424 -0.1269 0.2205 -0.1936 0.2973 -0.0914 0.2875 0.0068 -0.0194 -0.0619 555. (0.00009) RY*( 9) O 33 s( 3.24%)p 4.40( 14.28%)d25.43( 82.47%) 556. (0.00008) RY*(10) O 33 s( 21.87%)p 0.52( 11.28%)d 3.06( 66.84%) 557. (0.00003) RY*(11) O 33 s( 54.26%)p 0.29( 15.62%)d 0.56( 30.12%) 558. (0.00003) RY*(12) O 33 s( 2.56%)p 6.21( 15.88%)d31.90( 81.56%) 559. (0.00004) RY*(13) O 33 s( 7.58%)p 2.12( 16.10%)d10.07( 76.32%) 560. (0.00001) RY*(14) O 33 s( 0.36%)p26.61( 9.51%)d99.99( 90.13%) 561. (0.00000) RY*(15) O 33 s( 99.70%)p 0.00( 0.10%)d 0.00( 0.20%) 562. (0.00000) RY*(16) O 33 s( 0.69%)p 1.42( 0.98%)d99.99( 98.33%) 563. (0.00000) RY*(17) O 33 s( 1.78%)p54.64( 97.03%)d 0.67( 1.19%) 564. (0.00001) RY*(18) O 33 s( 15.11%)p 0.29( 4.45%)d 5.32( 80.44%) 565. (0.00001) RY*(19) O 33 s( 2.83%)p28.74( 81.39%)d 5.57( 15.77%) 566. (0.00001) RY*(20) O 33 s( 0.34%)p 8.73( 3.01%)d99.99( 96.64%) 567. (0.00001) RY*(21) O 33 s( 0.42%)p99.99( 95.34%)d10.09( 4.24%) 568. (0.00000) RY*(22) O 33 s( 0.93%)p 4.16( 3.87%)d99.99( 95.20%) 569. (0.00375) RY*( 1) C 34 s( 7.95%)p 9.00( 71.55%)d 2.58( 20.49%) -0.0000 -0.0159 0.2721 0.0684 0.0233 -0.0161 -0.4177 0.1663 0.0085 -0.0202 -0.3588 -0.1013 0.0216 0.0537 0.6028 0.0501 -0.0661 -0.0058 -0.0035 0.1138 0.0150 -0.1887 0.0138 -0.3457 0.1746 -0.0738 -0.0219 570. (0.00256) RY*( 2) C 34 s( 4.37%)p11.99( 52.34%)d 9.91( 43.29%) -0.0000 -0.0153 0.2078 -0.0134 0.0088 0.0023 0.2875 -0.4004 0.0045 -0.0166 0.0005 0.1126 0.0579 0.0241 0.4741 -0.1905 -0.0499 0.3380 -0.0380 -0.3692 0.0506 0.1406 -0.0063 0.2383 -0.0350 -0.2849 0.1392 571. (0.00178) RY*( 3) C 34 s( 1.26%)p57.45( 72.31%)d20.99( 26.43%) -0.0000 0.0133 0.1054 -0.0360 0.0018 0.0309 -0.4348 -0.2767 -0.1453 0.0036 -0.4264 -0.0790 0.0208 0.0036 -0.4945 0.0489 -0.0097 0.4126 0.1138 -0.1990 0.0722 0.1330 0.0097 -0.0200 0.0379 -0.1037 -0.0766 572. (0.00084) RY*( 4) C 34 s( 0.64%)p99.99( 66.51%)d51.30( 32.85%) -0.0000 0.0013 -0.0317 0.0712 0.0178 -0.0109 0.5221 0.0325 0.0678 0.0158 -0.5874 -0.0431 -0.0897 -0.0115 -0.1316 -0.1048 0.0568 -0.1629 -0.1642 0.1894 0.0359 0.0732 -0.1349 -0.1946 -0.0848 -0.3610 -0.1972 573. (0.00047) RY*( 5) C 34 s( 14.08%)p 4.04( 56.90%)d 2.06( 29.01%) -0.0000 -0.0001 0.1231 0.3502 -0.0549 -0.0083 0.2717 -0.2280 0.1699 -0.0160 0.1596 -0.2554 -0.1151 0.0124 -0.1554 0.4060 -0.3478 0.1575 -0.0502 -0.0848 -0.0839 -0.3246 -0.0592 -0.2601 0.2409 0.0173 0.1172 574. (0.00039) RY*( 6) C 34 s( 45.58%)p 0.26( 11.66%)d 0.94( 42.76%) 0.0000 0.0027 0.6672 0.1020 0.0158 -0.0025 0.1938 0.0619 -0.0317 -0.0218 -0.1803 0.0974 0.0733 -0.0094 -0.1449 -0.0723 0.0061 -0.3111 0.1550 -0.1330 0.0361 0.1996 0.1130 0.0510 0.1153 0.4407 0.1584 575. (0.00028) RY*( 7) C 34 s( 14.61%)p 2.06( 30.06%)d 3.79( 55.33%) 0.0000 -0.0087 0.3028 0.2325 -0.0172 0.0126 -0.1846 -0.0856 0.1264 0.0094 0.3181 0.0329 -0.0491 -0.0095 -0.1228 -0.3029 -0.1770 0.0770 -0.0482 0.5596 -0.0858 0.3559 -0.0545 -0.0466 0.0266 -0.2940 0.0749 576. (0.00015) RY*( 8) C 34 s( 3.07%)p17.00( 52.25%)d14.54( 44.68%) -0.0000 0.0029 0.1426 -0.0913 0.0452 -0.0021 0.1026 0.1632 -0.1764 -0.0062 0.0012 0.4929 0.2415 0.0146 -0.1429 0.1749 0.3189 0.2695 -0.1015 0.2027 -0.0207 -0.3041 -0.1112 -0.1024 0.0662 -0.1514 0.4239 577. (0.00011) RY*( 9) C 34 s( 4.65%)p 6.40( 29.76%)d14.12( 65.59%) -0.0000 0.0090 0.1998 0.0738 -0.0319 -0.0080 -0.1989 0.0312 0.1247 0.0121 -0.1299 0.2854 -0.1082 0.0158 -0.0283 0.2553 -0.2550 -0.2119 -0.0830 -0.0491 -0.3416 -0.2229 -0.2511 0.4868 -0.2993 -0.1543 -0.1482 578. (0.00008) RY*(10) C 34 s( 2.30%)p 9.94( 22.91%)d32.46( 74.79%) 579. (0.00004) RY*(11) C 34 s( 0.88%)p22.19( 19.50%)d90.60( 79.62%) 580. (0.00003) RY*(12) C 34 s( 5.91%)p 3.88( 22.96%)d12.03( 71.13%) 581. (0.00002) RY*(13) C 34 s( 19.74%)p 1.00( 19.65%)d 3.07( 60.61%) 582. (0.00000) RY*(14) C 34 s( 2.85%)p10.07( 28.74%)d23.98( 68.41%) 583. (0.00000) RY*(15) C 34 s( 97.15%)p 0.01( 1.16%)d 0.02( 1.69%) 584. (0.00001) RY*(16) C 34 s( 20.19%)p 2.83( 57.19%)d 1.12( 22.62%) 585. (0.00000) RY*(17) C 34 s( 1.92%)p44.97( 86.36%)d 6.10( 11.72%) 586. (0.00000) RY*(18) C 34 s( 4.55%)p 1.56( 7.10%)d19.40( 88.34%) 587. (0.00001) RY*(19) C 34 s( 0.61%)p99.39( 61.11%)d62.26( 38.28%) 588. (0.00000) RY*(20) C 34 s( 1.02%)p 1.77( 1.80%)d95.19( 97.18%) 589. (0.00000) RY*(21) C 34 s( 43.79%)p 0.86( 37.78%)d 0.42( 18.43%) 590. (0.00001) RY*(22) C 34 s( 2.83%)p32.14( 90.93%)d 2.21( 6.24%) 591. (0.00364) RY*( 1) C 35 s( 7.07%)p10.42( 73.66%)d 2.73( 19.27%) 0.0000 -0.0142 0.2529 0.0782 0.0205 -0.0301 -0.3617 -0.1592 0.0267 -0.0505 -0.7535 0.0481 0.0744 -0.0180 -0.0013 -0.0012 0.0188 0.2058 -0.0877 -0.2104 0.1161 -0.1500 -0.0212 0.2434 -0.0426 -0.0018 -0.0293 592. (0.00246) RY*( 2) C 35 s( 5.80%)p10.13( 58.82%)d 6.09( 35.37%) -0.0000 -0.0196 0.2395 -0.0092 0.0150 -0.0222 -0.3837 0.4411 0.0272 -0.0172 0.0026 0.0062 0.0418 0.0076 -0.4685 0.1486 -0.0384 -0.2527 0.0917 -0.0651 0.0558 -0.1795 0.1396 -0.4662 0.0667 0.0252 -0.0007 593. (0.00192) RY*( 3) C 35 s( 3.88%)p16.88( 65.60%)d 7.86( 30.52%) -0.0000 0.0144 0.1965 -0.0008 0.0061 -0.0206 0.1703 0.1956 0.0857 0.0217 -0.1372 -0.2093 -0.0887 -0.0222 0.6946 0.1589 0.0407 0.0016 0.0317 -0.0943 0.0166 -0.2369 -0.0855 -0.4211 -0.0500 0.2227 0.0465 594. (0.00075) RY*( 4) C 35 s( 1.45%)p35.26( 51.04%)d32.81( 47.51%) 0.0000 0.0015 0.1170 0.0222 -0.0168 -0.0210 0.4984 -0.0299 0.0965 -0.0115 -0.3357 -0.1578 0.0589 0.0011 -0.3034 -0.1337 0.0161 0.2779 0.0563 0.2588 0.1232 0.2265 0.0710 -0.3802 -0.2159 -0.2230 0.1237 595. (0.00047) RY*( 5) C 35 s( 14.61%)p 2.58( 37.73%)d 3.26( 47.66%) 0.0000 0.0071 0.3707 0.0917 0.0156 -0.0123 -0.4181 -0.0680 0.0735 -0.0057 0.3522 -0.1319 -0.0163 0.0229 0.2083 -0.0818 0.0002 0.2174 -0.0784 -0.0911 0.2597 0.5008 -0.0246 -0.0834 -0.1317 -0.2228 0.1487 596. (0.00041) RY*( 6) C 35 s( 8.75%)p 6.73( 58.89%)d 3.70( 32.36%) 0.0000 -0.0030 -0.1371 0.2546 -0.0621 -0.0052 0.0545 -0.1035 -0.1008 -0.0140 0.2427 -0.4852 0.3764 0.0020 -0.1529 0.2280 0.2313 0.2672 -0.0868 -0.2797 0.0987 -0.3405 -0.0011 0.0128 -0.0805 -0.1131 -0.1459 597. (0.00026) RY*( 7) C 35 s( 39.78%)p 0.49( 19.58%)d 1.02( 40.64%) -0.0000 -0.0087 0.5566 0.2937 -0.0410 -0.0035 0.2622 0.0166 -0.0174 0.0132 0.1196 0.1613 0.2418 0.0046 -0.0577 0.1099 0.1101 -0.1433 0.0532 0.1554 0.0755 0.1088 0.1121 0.2598 -0.1210 0.4325 -0.2440 598. (0.00017) RY*( 8) C 35 s( 6.55%)p 5.48( 35.90%)d 8.79( 57.55%) 0.0000 0.0084 0.2198 0.1306 -0.0052 -0.0017 -0.0557 -0.0520 -0.0340 -0.0188 0.0607 -0.0361 0.0061 -0.0077 0.1610 -0.5659 -0.0194 -0.0543 0.0814 0.1225 -0.2643 -0.2704 0.2055 -0.0838 0.0588 -0.3778 -0.4610 599. (0.00012) RY*( 9) C 35 s( 3.59%)p 8.07( 28.98%)d18.78( 67.43%) 0.0000 0.0032 -0.0667 0.1729 -0.0395 0.0153 -0.0294 -0.1614 -0.1505 0.0089 -0.2221 -0.0187 0.2426 -0.0005 0.1060 0.2838 0.1991 -0.5013 -0.1881 -0.0281 -0.3337 0.3763 -0.1116 -0.1860 -0.0135 -0.2788 -0.0944 600. (0.00007) RY*(10) C 35 s( 4.93%)p 7.47( 36.80%)d11.83( 58.27%) 601. (0.00007) RY*(11) C 35 s( 1.78%)p22.47( 39.95%)d32.78( 58.27%) 602. (0.00002) RY*(12) C 35 s( 0.80%)p57.02( 45.78%)d66.54( 53.42%) 603. (0.00002) RY*(13) C 35 s( 4.93%)p 5.06( 24.97%)d14.22( 70.10%) 604. (0.00000) RY*(14) C 35 s( 1.26%)p 9.41( 11.89%)d68.75( 86.85%) 605. (0.00000) RY*(15) C 35 s( 98.26%)p 0.01( 1.18%)d 0.01( 0.56%) 606. (0.00000) RY*(16) C 35 s( 4.13%)p 1.66( 6.86%)d21.58( 89.01%) 607. (0.00000) RY*(17) C 35 s( 0.57%)p99.99( 75.50%)d42.27( 23.93%) 608. (0.00000) RY*(18) C 35 s( 47.59%)p 0.53( 25.38%)d 0.57( 27.03%) 609. (0.00000) RY*(19) C 35 s( 9.62%)p 8.28( 79.60%)d 1.12( 10.78%) 610. (0.00000) RY*(20) C 35 s( 2.32%)p 4.19( 9.73%)d37.85( 87.95%) 611. (0.00001) RY*(21) C 35 s( 21.89%)p 2.00( 43.79%)d 1.57( 34.32%) 612. (0.00000) RY*(22) C 35 s( 10.43%)p 6.60( 68.87%)d 1.99( 20.70%) 613. (0.00407) RY*( 1) O 36 s( 1.46%)p65.86( 96.18%)d 1.62( 2.36%) 0.0000 0.0033 0.1202 0.0116 -0.0006 -0.0095 0.5434 -0.3359 0.0272 0.0002 -0.7402 0.0325 -0.0017 0.0073 -0.0473 -0.0383 0.0132 -0.0727 0.0010 0.0699 0.0106 -0.0956 -0.0104 0.0300 0.0530 0.0081 0.0178 614. (0.00222) RY*( 2) O 36 s( 0.31%)p99.99( 91.77%)d25.27( 7.91%) -0.0000 -0.0052 0.0549 -0.0084 -0.0045 -0.0024 -0.6323 0.0815 0.0137 -0.0019 -0.4835 -0.2201 0.0191 0.0098 -0.3726 0.2990 0.0124 0.0553 -0.0086 -0.1172 -0.1034 -0.1692 -0.0649 0.0921 -0.0096 0.0972 0.0264 615. (0.00137) RY*( 3) O 36 s( 8.07%)p11.16( 90.08%)d 0.23( 1.85%) 0.0000 0.0078 0.2839 -0.0044 0.0056 0.0080 0.0519 -0.1956 0.0189 0.0167 0.2334 -0.2778 0.0571 -0.0147 -0.6742 -0.5160 0.0562 -0.0008 0.0080 -0.0048 0.0077 -0.0175 0.0663 -0.0099 0.0422 -0.0991 -0.0440 616. (0.00091) RY*( 4) O 36 s( 49.05%)p 0.90( 43.92%)d 0.14( 7.03%) -0.0000 0.0051 0.7000 0.0224 -0.0025 -0.0217 -0.0807 -0.3113 0.0139 -0.0264 0.1568 -0.3235 0.0133 0.0062 0.3291 0.3070 0.0490 -0.1467 -0.0027 0.0833 -0.0392 0.1454 0.0675 0.0874 0.0378 0.0385 0.0635 617. (0.00056) RY*( 5) O 36 s( 1.29%)p61.30( 79.10%)d15.20( 19.61%) -0.0000 0.0067 0.0918 0.0666 0.0017 -0.0138 -0.4169 -0.3946 -0.0171 -0.0076 -0.1116 0.5075 -0.0297 -0.0080 0.2035 -0.3851 0.0171 -0.0138 0.0640 -0.3287 -0.0122 0.1049 0.1029 0.1489 0.1515 -0.1290 -0.0136 618. (0.00041) RY*( 6) O 36 s( 12.87%)p 5.12( 65.86%)d 1.65( 21.27%) -0.0000 -0.0190 0.3576 -0.0036 -0.0206 0.0077 0.2207 0.0648 0.0713 0.0078 0.1773 0.5273 0.1200 -0.0162 -0.3109 0.4235 -0.0202 0.3044 0.0041 -0.2795 -0.0457 -0.1443 -0.0660 -0.0885 0.0760 -0.0298 -0.0114 619. (0.00022) RY*( 7) O 36 s( 17.89%)p 2.88( 51.55%)d 1.71( 30.56%) -0.0000 0.0013 0.4205 -0.0454 0.0006 -0.0081 -0.0059 0.5421 -0.0302 -0.0289 -0.1039 0.1164 0.0007 0.0069 0.2090 -0.3731 0.1119 -0.0313 -0.0333 0.0675 0.0287 -0.4452 0.1129 0.1400 -0.0954 0.2408 -0.0219 620. (0.00012) RY*( 8) O 36 s( 3.46%)p 5.29( 18.31%)d22.60( 78.23%) 0.0000 0.0112 0.1201 0.1415 -0.0048 0.0015 -0.1622 0.0701 -0.0142 -0.0024 -0.0346 0.3514 -0.0524 -0.0051 -0.1483 0.0319 -0.0346 -0.4396 0.0886 0.5718 -0.2866 0.0339 -0.0802 -0.3426 -0.0083 -0.2150 -0.0304 621. (0.00010) RY*( 9) O 36 s( 2.82%)p 3.43( 9.65%)d31.08( 87.53%) 0.0000 -0.0004 0.1362 -0.0976 0.0093 -0.0098 0.0038 0.1598 -0.0258 0.0154 -0.1292 0.0893 0.0167 0.0335 -0.0666 -0.1306 0.1497 0.0847 0.0189 -0.0171 -0.0388 0.6683 -0.2972 -0.1346 -0.0041 0.5254 -0.1920 622. (0.00006) RY*(10) O 36 s( 2.36%)p 9.44( 22.24%)d32.01( 75.40%) 623. (0.00004) RY*(11) O 36 s( 2.38%)p 3.87( 9.20%)d37.21( 88.42%) 624. (0.00003) RY*(12) O 36 s( 7.47%)p 1.93( 14.41%)d10.46( 78.12%) 625. (0.00002) RY*(13) O 36 s( 49.37%)p 0.18( 8.96%)d 0.84( 41.67%) 626. (0.00000) RY*(14) O 36 s( 1.17%)p 0.93( 1.09%)d83.26( 97.74%) 627. (0.00001) RY*(15) O 36 s( 1.28%)p 9.16( 11.73%)d67.92( 86.99%) 628. (0.00000) RY*(16) O 36 s( 13.24%)p 0.60( 7.98%)d 5.95( 78.79%) 629. (0.00000) RY*(17) O 36 s( 4.21%)p22.23( 93.54%)d 0.53( 2.25%) 630. (0.00000) RY*(18) O 36 s( 8.73%)p 0.53( 4.64%)d 9.93( 86.63%) 631. (0.00000) RY*(19) O 36 s( 5.02%)p17.93( 90.10%)d 0.97( 4.87%) 632. (0.00000) RY*(20) O 36 s( 7.11%)p 0.44( 3.14%)d12.63( 89.75%) 633. (0.00001) RY*(21) O 36 s( 1.35%)p64.30( 87.08%)d 8.54( 11.56%) 634. (0.00000) RY*(22) O 36 s( 99.13%)p 0.00( 0.14%)d 0.01( 0.73%) 635. (0.00079) RY*( 1) H 37 s( 98.91%)p 0.01( 1.09%) -0.0026 0.9945 0.0071 -0.0512 -0.0622 -0.0662 636. (0.00024) RY*( 2) H 37 s( 70.06%)p 0.43( 29.94%) -0.0056 -0.0398 0.8361 0.2121 -0.2468 -0.4399 637. (0.00010) RY*( 3) H 37 s( 21.93%)p 3.56( 78.07%) 638. (0.00005) RY*( 4) H 37 s( 1.49%)p66.15( 98.51%) 639. (0.00004) RY*( 5) H 37 s( 7.65%)p12.08( 92.35%) 640. (0.00146) RY*( 1) H 38 s( 99.64%)p 0.00( 0.36%) -0.0052 0.9982 0.0031 0.0148 -0.0345 -0.0468 641. (0.00027) RY*( 2) H 38 s( 67.17%)p 0.49( 32.83%) -0.0032 -0.0366 0.8188 0.0598 -0.3218 -0.4703 642. (0.00011) RY*( 3) H 38 s( 15.33%)p 5.53( 84.67%) 0.0025 0.0314 0.3902 -0.1783 -0.2922 0.8542 643. (0.00007) RY*( 4) H 38 s( 9.51%)p 9.51( 90.49%) 644. (0.00005) RY*( 5) H 38 s( 8.38%)p10.93( 91.62%) 645. (0.00154) RY*( 1) H 39 s( 99.47%)p 0.01( 0.53%) -0.0048 0.9973 0.0039 -0.0027 0.0277 0.0675 646. (0.00032) RY*( 2) H 39 s( 74.40%)p 0.34( 25.60%) -0.0033 -0.0388 0.8617 -0.0987 0.2978 0.3969 647. (0.00010) RY*( 3) H 39 s( 15.28%)p 5.54( 84.72%) 648. (0.00006) RY*( 4) H 39 s( 2.11%)p46.49( 97.89%) 649. (0.00005) RY*( 5) H 39 s( 8.78%)p10.39( 91.22%) 650. (0.00108) RY*( 1) H 40 s( 99.56%)p 0.00( 0.44%) 0.0029 0.9978 -0.0030 0.0205 -0.0013 -0.0632 651. (0.00029) RY*( 2) H 40 s( 77.30%)p 0.29( 22.70%) -0.0062 0.0226 0.8789 -0.0047 0.3656 0.3054 652. (0.00009) RY*( 3) H 40 s( 11.80%)p 7.47( 88.20%) 653. (0.00004) RY*( 4) H 40 s( 4.88%)p19.47( 95.12%) 654. (0.00005) RY*( 5) H 40 s( 6.49%)p14.40( 93.51%) 655. (0.00087) RY*( 1) H 41 s( 96.21%)p 0.04( 3.79%) -0.0037 0.9809 0.0005 0.0231 -0.1932 0.0062 656. (0.00020) RY*( 2) H 41 s( 43.60%)p 1.29( 56.40%) -0.0002 0.0011 0.6603 -0.6370 -0.0562 0.3939 657. (0.00015) RY*( 3) H 41 s( 24.34%)p 3.11( 75.66%) 0.0015 -0.0547 0.4903 0.7610 -0.1733 0.3841 658. (0.00008) RY*( 4) H 41 s( 29.54%)p 2.38( 70.46%) 659. (0.00003) RY*( 5) H 41 s( 6.33%)p14.80( 93.67%) 660. (0.00099) RY*( 1) H 42 s( 98.05%)p 0.02( 1.95%) -0.0037 0.9902 0.0072 -0.0472 -0.0558 0.1189 661. (0.00030) RY*( 2) H 42 s( 78.28%)p 0.28( 21.72%) -0.0009 -0.0356 0.8840 -0.4281 -0.1837 -0.0132 662. (0.00016) RY*( 3) H 42 s( 9.39%)p 9.65( 90.61%) -0.0008 0.0095 0.3063 0.8307 -0.4646 0.0141 663. (0.00010) RY*( 4) H 42 s( 12.84%)p 6.79( 87.16%) 664. (0.00005) RY*( 5) H 42 s( 1.47%)p67.22( 98.53%) 665. (0.00145) RY*( 1) H 43 s( 98.49%)p 0.02( 1.51%) -0.0044 0.9924 -0.0012 0.0426 0.1145 0.0131 666. (0.00024) RY*( 2) H 43 s( 92.83%)p 0.08( 7.17%) 0.0011 0.0089 0.9635 -0.2292 0.0335 -0.1343 667. (0.00018) RY*( 3) H 43 s( 5.73%)p16.44( 94.27%) -0.0004 -0.0055 0.2394 0.9207 -0.2998 0.0712 668. (0.00012) RY*( 4) H 43 s( 0.93%)p99.99( 99.07%) 0.0014 0.0392 0.0879 -0.2109 -0.3638 0.9022 669. (0.00004) RY*( 5) H 43 s( 2.04%)p48.09( 97.96%) 670. (0.00220) RY*( 1) H 44 s( 99.40%)p 0.01( 0.60%) -0.0037 0.9970 0.0013 -0.0043 0.0174 -0.0751 671. (0.00028) RY*( 2) H 44 s( 84.73%)p 0.18( 15.27%) -0.0018 -0.0095 0.9205 0.1265 0.3684 -0.0313 672. (0.00018) RY*( 3) H 44 s( 0.17%)p99.99( 99.83%) 0.0015 -0.0076 0.0406 -0.9716 0.2328 0.0091 673. (0.00009) RY*( 4) H 44 s( 15.14%)p 5.61( 84.86%) 674. (0.00005) RY*( 5) H 44 s( 0.57%)p99.99( 99.43%) 675. (0.03747) BD*( 1) C 1 - O 2 ( 67.25%) 0.8201* C 1 s( 18.59%)p 4.37( 81.29%)d 0.01( 0.12%) -0.0001 0.4299 -0.0284 0.0168 -0.0013 -0.0104 0.0010 -0.0014 0.0028 0.0569 -0.0116 0.0027 0.0018 -0.8993 0.0254 -0.0007 -0.0063 -0.0021 -0.0020 -0.0016 -0.0008 -0.0015 0.0071 0.0021 0.0026 0.0311 -0.0122 ( 32.75%) -0.5723* O 2 s( 31.42%)p 2.18( 68.40%)d 0.01( 0.18%) 0.0000 0.5605 0.0003 -0.0033 -0.0002 0.0022 0.0008 0.0006 0.0005 -0.0840 0.0043 0.0055 0.0015 0.8227 -0.0092 -0.0037 -0.0033 0.0024 -0.0002 -0.0024 -0.0001 -0.0202 -0.0009 -0.0074 0.0006 0.0361 0.0022 676. (0.04534) BD*( 1) C 1 - C 4 ( 49.90%) 0.7064* C 1 s( 27.32%)p 2.66( 72.61%)d 0.00( 0.07%) -0.0001 -0.5226 -0.0094 0.0032 0.0019 -0.5537 -0.0074 -0.0012 0.0006 0.6145 0.0018 0.0052 -0.0028 -0.2041 -0.0113 0.0044 -0.0002 0.0188 -0.0010 -0.0088 -0.0014 0.0070 0.0004 0.0020 0.0006 0.0133 0.0027 ( 50.10%) -0.7078* C 4 s( 30.96%)p 2.23( 68.98%)d 0.00( 0.06%) -0.0001 -0.5562 -0.0050 0.0136 -0.0003 0.5668 0.0139 -0.0068 -0.0007 -0.5755 -0.0248 0.0088 0.0019 0.1908 -0.0018 -0.0050 -0.0009 0.0155 0.0104 -0.0021 -0.0067 0.0094 -0.0001 0.0001 0.0010 0.0092 0.0038 677. (0.04444) BD*( 1) C 1 - C 15 ( 49.56%) 0.7040* C 1 s( 26.72%)p 2.74( 73.21%)d 0.00( 0.08%) -0.0002 -0.5166 -0.0165 -0.0010 -0.0002 -0.2520 -0.0021 0.0027 -0.0015 -0.7637 -0.0040 0.0008 0.0009 -0.2917 -0.0131 0.0048 -0.0017 -0.0112 0.0010 -0.0048 -0.0001 -0.0139 -0.0005 0.0133 -0.0016 0.0142 0.0064 ( 50.44%) -0.7102* C 15 s( 30.84%)p 2.24( 69.10%)d 0.00( 0.06%) -0.0002 -0.5552 0.0127 0.0083 -0.0002 0.2406 0.0082 -0.0041 0.0002 0.7328 0.0276 -0.0049 -0.0006 0.3085 -0.0003 -0.0053 0.0005 -0.0105 -0.0033 -0.0049 -0.0012 -0.0098 -0.0075 0.0141 0.0038 0.0017 0.0071 678. (0.03559) BD*( 1) C 1 - C 26 ( 48.98%) 0.6998* C 1 s( 27.41%)p 2.65( 72.55%)d 0.00( 0.04%) -0.0001 -0.5235 0.0067 0.0062 -0.0025 0.7930 0.0050 -0.0020 0.0014 0.1871 -0.0055 0.0003 0.0009 -0.2476 -0.0140 0.0014 -0.0036 -0.0064 0.0013 0.0105 -0.0006 0.0014 -0.0005 -0.0131 0.0026 0.0105 0.0018 ( 51.02%) -0.7143* C 26 s( 27.73%)p 2.60( 72.16%)d 0.00( 0.11%) -0.0003 -0.5265 -0.0044 0.0030 0.0003 -0.7848 -0.0061 -0.0004 0.0032 -0.1953 -0.0067 0.0006 -0.0009 0.2595 -0.0093 -0.0022 -0.0017 -0.0125 -0.0002 0.0171 -0.0005 0.0065 -0.0030 -0.0209 -0.0010 0.0141 -0.0026 679. (0.00708) BD*( 1) O 2 - H 3 ( 26.26%) 0.5124* O 2 s( 20.43%)p 3.88( 79.27%)d 0.01( 0.30%) -0.0001 0.4519 -0.0042 0.0015 -0.0000 -0.1624 0.0016 -0.0009 0.0002 -0.7847 0.0081 -0.0022 0.0010 -0.3864 0.0334 -0.0066 -0.0005 0.0182 0.0003 0.0020 0.0006 0.0107 0.0036 -0.0449 -0.0003 -0.0228 -0.0021 ( 73.74%) -0.8587* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0029 -0.0007 0.0037 0.0215 0.0042 680. (0.02433) BD*( 1) C 4 - C 5 ( 49.46%) 0.7033* C 4 s( 35.05%)p 1.85( 64.88%)d 0.00( 0.07%) 0.0000 -0.5919 0.0043 -0.0105 0.0001 0.1849 -0.0143 -0.0016 0.0005 0.5787 -0.0037 0.0046 0.0015 -0.5286 0.0105 -0.0007 -0.0021 0.0021 -0.0081 0.0072 0.0012 0.0202 0.0079 0.0035 0.0084 0.0027 -0.0058 ( 50.54%) -0.7109* C 5 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) -0.0001 -0.6008 -0.0051 -0.0001 -0.0013 -0.1265 -0.0195 0.0027 -0.0029 -0.5938 0.0114 0.0054 0.0003 0.5184 0.0002 -0.0061 0.0010 -0.0017 -0.0052 0.0137 -0.0026 0.0266 0.0039 0.0030 0.0083 0.0024 -0.0047 681. (0.34456) BD*( 2) C 4 - C 5 ( 49.89%) 0.7064* C 4 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0012 0.0072 0.0035 0.0006 -0.3316 -0.0008 -0.0050 0.0002 -0.5755 -0.0006 -0.0024 0.0004 -0.7473 -0.0009 -0.0025 0.0009 0.0005 0.0029 -0.0048 -0.0024 0.0058 0.0017 -0.0079 -0.0042 -0.0074 -0.0079 ( 50.11%) -0.7079* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0009 -0.0018 -0.0006 0.0002 -0.3310 0.0005 -0.0007 -0.0007 -0.5790 -0.0036 -0.0017 -0.0026 -0.7449 -0.0056 -0.0027 -0.0027 -0.0078 -0.0026 -0.0038 -0.0006 0.0007 -0.0004 0.0014 0.0006 0.0152 0.0029 682. (0.02352) BD*( 1) C 4 - C 9 ( 49.31%) 0.7022* C 4 s( 33.90%)p 1.95( 66.02%)d 0.00( 0.08%) -0.0000 -0.5822 0.0017 -0.0055 0.0002 -0.7304 0.0067 -0.0051 -0.0028 -0.0393 0.0073 0.0039 -0.0002 0.3535 -0.0107 -0.0004 0.0013 0.0056 -0.0050 0.0133 0.0084 0.0110 -0.0061 -0.0124 -0.0101 0.0084 0.0003 ( 50.69%) -0.7120* C 9 s( 35.71%)p 1.80( 64.18%)d 0.00( 0.11%) -0.0001 -0.5976 -0.0047 0.0006 -0.0009 0.7299 -0.0078 -0.0067 0.0004 0.0090 0.0167 -0.0010 0.0019 -0.3292 -0.0096 0.0045 -0.0016 -0.0000 -0.0026 0.0215 0.0036 0.0149 -0.0078 -0.0153 -0.0072 0.0081 -0.0001 683. (0.01617) BD*( 1) C 5 - C 6 ( 49.60%) 0.7043* C 5 s( 35.69%)p 1.80( 64.22%)d 0.00( 0.10%) 0.0000 -0.5972 -0.0159 0.0008 0.0005 -0.5440 -0.0140 0.0056 0.0000 0.5554 -0.0295 -0.0022 -0.0006 -0.1893 0.0290 -0.0018 0.0004 0.0204 0.0067 0.0032 -0.0075 0.0135 -0.0034 -0.0071 0.0026 0.0136 0.0019 ( 50.40%) -0.7099* C 6 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.12%) -0.0001 -0.5979 0.0081 0.0007 -0.0010 0.5707 -0.0373 -0.0045 0.0006 -0.5363 -0.0078 0.0093 -0.0029 0.1609 0.0225 -0.0062 0.0017 0.0216 0.0064 -0.0009 -0.0068 0.0204 -0.0056 0.0014 0.0003 0.0124 0.0021 684. (0.01529) BD*( 1) C 5 - H 14 ( 39.56%) 0.6290* C 5 s( 28.08%)p 2.56( 71.88%)d 0.00( 0.05%) -0.0004 0.5296 -0.0173 0.0004 -0.0008 -0.7594 -0.0120 -0.0007 0.0024 -0.0474 0.0045 -0.0004 -0.0015 0.3736 0.0019 0.0004 0.0004 -0.0019 0.0037 -0.0121 -0.0066 -0.0014 0.0022 0.0134 0.0071 -0.0058 -0.0003 ( 60.44%) -0.7774* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0004 0.0171 0.0010 -0.0085 685. (0.01633) BD*( 1) C 6 - C 7 ( 49.92%) 0.7065* C 6 s( 35.95%)p 1.78( 63.94%)d 0.00( 0.11%) -0.0001 -0.5994 0.0124 0.0021 0.0005 -0.7270 0.0294 0.0075 -0.0007 -0.0065 -0.0325 0.0052 -0.0022 0.3297 0.0121 -0.0068 0.0020 0.0000 -0.0028 0.0217 0.0031 0.0138 -0.0079 -0.0153 -0.0071 0.0073 -0.0000 ( 50.08%) -0.7077* C 7 s( 35.77%)p 1.79( 64.12%)d 0.00( 0.11%) -0.0000 -0.5980 0.0108 0.0014 -0.0001 0.7112 -0.0066 0.0120 0.0015 0.0565 -0.0337 -0.0040 -0.0010 -0.3604 0.0292 -0.0028 0.0002 0.0075 -0.0058 0.0185 0.0039 0.0100 -0.0069 -0.0188 -0.0054 0.0115 -0.0018 686. (0.32482) BD*( 2) C 6 - C 7 ( 50.00%) 0.7071* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0003 0.0004 -0.0015 -0.0001 -0.3326 -0.0054 -0.0048 0.0003 -0.5772 -0.0097 -0.0081 0.0001 -0.7453 -0.0133 -0.0111 0.0001 -0.0071 -0.0040 -0.0026 -0.0033 -0.0001 0.0009 0.0014 -0.0009 0.0122 0.0049 ( 50.00%) -0.7071* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0008 0.0005 0.0004 0.0002 -0.3321 -0.0060 0.0049 -0.0008 -0.5782 -0.0105 0.0076 -0.0011 -0.7447 -0.0141 0.0112 -0.0012 0.0057 0.0032 0.0101 0.0036 -0.0056 -0.0017 0.0085 0.0024 -0.0008 -0.0030 687. (0.01406) BD*( 1) C 6 - H 13 ( 39.74%) 0.6304* C 6 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.04%) -0.0004 0.5302 0.0169 0.0026 -0.0004 -0.1791 -0.0033 -0.0004 0.0012 -0.6142 -0.0116 -0.0014 0.0012 0.5554 0.0106 0.0020 -0.0017 0.0067 0.0036 -0.0050 -0.0012 -0.0135 -0.0083 -0.0071 -0.0062 0.0034 0.0026 ( 60.26%) -0.7763* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0008 0.0045 0.0147 -0.0134 688. (0.01669) BD*( 1) C 7 - C 8 ( 50.01%) 0.7072* C 7 s( 35.60%)p 1.81( 64.29%)d 0.00( 0.11%) -0.0000 -0.5966 0.0100 0.0019 -0.0000 -0.1882 0.0416 0.0024 0.0012 -0.5712 -0.0009 -0.0106 -0.0013 0.5282 -0.0178 0.0072 0.0005 0.0031 -0.0078 0.0078 -0.0007 0.0288 0.0012 0.0079 0.0061 0.0029 -0.0055 ( 49.99%) -0.7070* C 8 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) -0.0000 -0.5971 0.0126 0.0018 0.0006 0.1319 0.0339 -0.0069 0.0027 0.5956 -0.0292 -0.0056 0.0000 -0.5176 0.0077 0.0078 -0.0014 -0.0035 -0.0051 0.0146 -0.0030 0.0270 0.0027 0.0031 0.0079 0.0015 -0.0048 689. (0.01418) BD*( 1) C 7 - H 12 ( 39.68%) 0.6299* C 7 s( 28.49%)p 2.51( 71.47%)d 0.00( 0.04%) 0.0004 -0.5335 -0.0171 -0.0030 0.0001 -0.5880 -0.0110 0.0018 0.0014 0.5780 0.0108 -0.0014 -0.0014 -0.1860 -0.0035 0.0010 0.0004 0.0151 0.0088 -0.0062 -0.0041 0.0034 0.0012 0.0005 0.0002 0.0074 0.0042 ( 60.32%) -0.7766* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0009 0.0141 -0.0139 0.0046 690. (0.01540) BD*( 1) C 8 - C 9 ( 50.24%) 0.7088* C 8 s( 35.99%)p 1.78( 63.89%)d 0.00( 0.11%) 0.0001 0.5999 -0.0081 -0.0006 0.0009 -0.5414 -0.0152 0.0109 -0.0035 0.5537 -0.0291 -0.0047 0.0009 -0.1928 0.0291 -0.0004 0.0007 -0.0225 -0.0063 -0.0027 0.0079 -0.0132 0.0032 0.0080 -0.0035 -0.0154 -0.0012 ( 49.76%) -0.7054* C 9 s( 35.90%)p 1.78( 64.00%)d 0.00( 0.10%) -0.0000 0.5989 0.0182 -0.0005 -0.0002 0.5682 -0.0373 -0.0014 0.0000 -0.5392 -0.0082 0.0052 0.0000 0.1564 0.0227 -0.0035 0.0005 -0.0195 -0.0071 -0.0002 0.0070 -0.0186 0.0043 -0.0014 -0.0003 -0.0116 -0.0025 691. (0.30628) BD*( 2) C 8 - C 9 ( 49.31%) 0.7022* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0026 0.0009 -0.0006 0.0000 -0.3285 -0.0060 -0.0049 -0.0004 -0.5783 -0.0090 -0.0076 -0.0012 -0.7463 -0.0119 -0.0090 -0.0012 0.0077 0.0014 0.0110 0.0031 -0.0051 -0.0021 0.0079 0.0030 -0.0034 0.0003 ( 50.69%) -0.7119* C 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0029 -0.0022 0.0002 0.0003 -0.3332 -0.0015 -0.0063 -0.0011 -0.5720 -0.0056 -0.0070 -0.0013 -0.7491 -0.0059 -0.0101 -0.0018 0.0053 -0.0019 -0.0035 -0.0047 0.0053 0.0025 -0.0076 -0.0046 -0.0114 -0.0025 692. (0.01423) BD*( 1) C 8 - H 11 ( 39.66%) 0.6298* C 8 s( 28.19%)p 2.55( 71.77%)d 0.00( 0.04%) 0.0004 -0.5307 -0.0171 -0.0022 0.0003 -0.7612 -0.0143 -0.0020 0.0020 -0.0416 -0.0002 -0.0002 0.0005 0.3692 0.0067 0.0008 -0.0011 -0.0026 -0.0016 0.0122 0.0070 0.0001 -0.0021 -0.0122 -0.0082 0.0030 0.0020 ( 60.34%) -0.7768* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 -0.0008 0.0182 0.0013 -0.0089 693. (0.01483) BD*( 1) C 9 - H 10 ( 38.92%) 0.6238* C 9 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.05%) 0.0004 -0.5312 0.0187 -0.0009 0.0006 -0.1779 0.0015 -0.0011 -0.0016 -0.6167 -0.0106 -0.0007 0.0026 0.5521 0.0074 0.0014 -0.0006 -0.0014 -0.0054 0.0038 0.0012 0.0171 0.0058 0.0080 0.0057 -0.0005 -0.0037 ( 61.08%) -0.7816* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0004 0.0030 0.0143 -0.0128 694. (0.02408) BD*( 1) C 15 - C 16 ( 49.16%) 0.7011* C 15 s( 34.95%)p 1.86( 64.98%)d 0.00( 0.07%) 0.0000 -0.5911 -0.0123 -0.0016 0.0004 -0.1203 0.0008 -0.0026 -0.0007 -0.6194 0.0013 -0.0089 -0.0022 0.5013 -0.0178 -0.0010 0.0014 -0.0083 0.0016 -0.0002 0.0046 0.0115 0.0127 0.0164 -0.0000 -0.0045 0.0029 ( 50.84%) -0.7131* C 16 s( 35.67%)p 1.80( 64.22%)d 0.00( 0.11%) -0.0001 -0.5972 -0.0055 0.0017 -0.0007 0.1311 -0.0057 -0.0012 -0.0004 0.6423 -0.0158 -0.0037 -0.0005 -0.4602 -0.0167 0.0049 -0.0033 -0.0099 0.0011 0.0003 0.0037 0.0180 0.0095 0.0197 0.0003 -0.0130 0.0055 695. (0.33578) BD*( 2) C 15 - C 16 ( 49.38%) 0.7027* C 15 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0038 -0.0019 -0.0012 0.0001 -0.9576 -0.0028 -0.0025 0.0020 0.2698 0.0013 0.0011 -0.0005 0.0991 0.0002 0.0012 -0.0000 -0.0126 -0.0061 -0.0007 0.0049 0.0016 -0.0007 -0.0067 -0.0037 0.0000 -0.0007 ( 50.62%) -0.7114* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0002 -0.0008 -0.0003 -0.0002 -0.9586 -0.0047 -0.0027 -0.0031 0.2663 0.0001 0.0014 0.0008 0.0986 0.0008 0.0006 0.0002 0.0066 0.0022 -0.0180 -0.0020 0.0047 0.0001 0.0017 0.0013 0.0027 0.0007 696. (0.02317) BD*( 1) C 15 - C 20 ( 49.47%) 0.7033* C 15 s( 34.11%)p 1.93( 65.80%)d 0.00( 0.08%) 0.0000 -0.5840 -0.0051 -0.0071 -0.0000 -0.1007 -0.0002 -0.0008 -0.0002 -0.0717 -0.0077 -0.0042 -0.0002 -0.8015 0.0124 -0.0017 -0.0026 -0.0071 0.0049 -0.0055 -0.0017 -0.0043 -0.0019 0.0105 -0.0083 -0.0203 -0.0108 ( 50.53%) -0.7109* C 20 s( 36.06%)p 1.77( 63.84%)d 0.00( 0.10%) -0.0001 -0.6004 -0.0059 -0.0003 -0.0002 0.1154 -0.0046 -0.0003 -0.0003 0.1152 -0.0190 0.0009 -0.0014 0.7819 0.0000 -0.0075 0.0016 -0.0069 0.0038 -0.0061 -0.0015 0.0004 -0.0037 0.0111 -0.0073 -0.0256 -0.0073 697. (0.01591) BD*( 1) C 16 - C 17 ( 49.73%) 0.7052* C 16 s( 35.60%)p 1.81( 64.30%)d 0.00( 0.10%) 0.0000 -0.5965 -0.0168 -0.0002 0.0002 -0.2275 0.0053 0.0012 -0.0001 -0.7128 0.0312 0.0038 0.0000 -0.2846 -0.0326 0.0059 -0.0009 -0.0136 -0.0013 -0.0071 -0.0005 -0.0139 -0.0065 0.0199 0.0009 -0.0053 0.0086 ( 50.27%) -0.7090* C 17 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) -0.0001 -0.5986 0.0066 0.0007 -0.0010 0.2241 -0.0035 -0.0034 0.0007 0.6944 0.0027 -0.0116 0.0029 0.3257 -0.0433 0.0002 -0.0010 -0.0162 -0.0002 -0.0046 -0.0011 -0.0073 -0.0085 0.0254 -0.0012 0.0025 0.0067 698. (0.01489) BD*( 1) C 16 - H 25 ( 38.56%) 0.6210* C 16 s( 28.58%)p 2.50( 71.37%)d 0.00( 0.05%) -0.0004 0.5343 -0.0179 0.0012 -0.0005 -0.1077 -0.0020 -0.0002 0.0010 -0.0792 -0.0019 0.0010 0.0028 -0.8341 -0.0113 -0.0005 0.0018 0.0024 -0.0021 0.0050 0.0014 0.0049 0.0017 -0.0025 0.0038 0.0178 0.0086 ( 61.44%) -0.7838* H 25 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0004 0.0028 0.0037 0.0189 699. (0.01658) BD*( 1) C 17 - C 18 ( 50.00%) 0.7071* C 17 s( 35.90%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0001 0.5991 -0.0132 -0.0019 -0.0007 0.1089 -0.0129 -0.0003 -0.0005 0.1140 -0.0412 0.0037 -0.0021 0.7828 -0.0138 -0.0100 0.0016 0.0063 -0.0040 0.0054 0.0014 -0.0021 0.0046 -0.0106 0.0076 0.0279 0.0057 ( 50.00%) -0.7071* C 18 s( 35.80%)p 1.79( 64.09%)d 0.00( 0.11%) 0.0000 0.5982 -0.0108 -0.0013 0.0000 -0.0953 -0.0078 -0.0027 -0.0006 -0.0557 -0.0370 -0.0066 -0.0016 -0.7915 0.0253 -0.0113 -0.0011 0.0081 -0.0047 0.0080 0.0004 0.0078 0.0008 -0.0117 0.0081 0.0253 0.0066 700. (0.32962) BD*( 2) C 17 - C 18 ( 50.32%) 0.7094* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0001 -0.0002 0.0009 0.0001 0.9592 0.0159 0.0147 -0.0002 -0.2648 -0.0041 -0.0033 -0.0002 -0.0949 -0.0019 -0.0021 0.0000 -0.0068 -0.0007 0.0122 0.0068 -0.0026 -0.0019 -0.0028 0.0005 -0.0020 -0.0011 ( 49.68%) -0.7048* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0005 -0.0003 0.0006 0.0001 0.9588 0.0182 -0.0129 0.0014 -0.2658 -0.0049 0.0031 -0.0005 -0.0964 -0.0020 0.0018 0.0001 -0.0086 -0.0014 -0.0097 -0.0058 0.0038 0.0018 -0.0064 -0.0015 0.0019 0.0009 701. (0.01416) BD*( 1) C 17 - H 24 ( 39.76%) 0.6306* C 17 s( 28.11%)p 2.56( 71.85%)d 0.00( 0.04%) 0.0004 -0.5299 -0.0166 -0.0023 0.0003 -0.1301 -0.0025 -0.0007 0.0001 -0.6575 -0.0121 -0.0016 0.0012 0.5186 0.0089 0.0015 -0.0014 -0.0029 -0.0013 0.0032 0.0025 0.0154 0.0098 0.0080 0.0040 -0.0010 0.0012 ( 60.24%) -0.7761* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0009 0.0031 0.0156 -0.0124 702. (0.01652) BD*( 1) C 18 - C 19 ( 50.09%) 0.7077* C 18 s( 35.59%)p 1.81( 64.30%)d 0.00( 0.11%) 0.0000 0.5965 -0.0105 -0.0018 -0.0000 -0.1179 -0.0065 -0.0032 -0.0005 -0.6078 -0.0075 -0.0119 -0.0018 0.5074 -0.0441 0.0026 -0.0004 0.0123 -0.0027 -0.0008 -0.0036 -0.0155 -0.0098 -0.0236 0.0026 0.0041 -0.0031 ( 49.91%) -0.7065* C 19 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0001 0.5981 -0.0123 -0.0023 -0.0005 0.1277 -0.0128 -0.0004 -0.0003 0.6432 -0.0382 -0.0050 -0.0002 -0.4569 -0.0207 0.0106 -0.0033 0.0093 -0.0018 -0.0008 -0.0034 -0.0192 -0.0077 -0.0192 0.0015 0.0124 -0.0063 703. (0.01423) BD*( 1) C 18 - H 23 ( 39.74%) 0.6304* C 18 s( 28.48%)p 2.51( 71.48%)d 0.00( 0.04%) 0.0004 -0.5333 -0.0175 -0.0028 0.0000 -0.2385 -0.0044 0.0007 0.0005 -0.7446 -0.0138 0.0020 0.0017 -0.3214 -0.0060 0.0008 0.0009 -0.0073 -0.0040 -0.0032 -0.0018 -0.0112 -0.0069 0.0098 0.0053 0.0064 0.0045 ( 60.26%) -0.7763* H 23 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0009 0.0057 0.0178 0.0077 704. (0.01561) BD*( 1) C 19 - C 20 ( 50.40%) 0.7099* C 19 s( 35.89%)p 1.78( 64.00%)d 0.00( 0.11%) 0.0001 0.5990 -0.0084 0.0004 0.0010 -0.2252 0.0050 0.0029 -0.0008 -0.7125 0.0307 0.0070 -0.0015 -0.2820 -0.0314 0.0100 -0.0038 0.0143 0.0007 0.0079 -0.0003 0.0160 0.0051 -0.0207 -0.0003 0.0054 -0.0100 ( 49.60%) -0.7043* C 20 s( 35.98%)p 1.78( 63.93%)d 0.00( 0.09%) 0.0000 0.5996 0.0180 -0.0002 -0.0002 0.2211 -0.0035 -0.0018 0.0004 0.6945 0.0031 -0.0054 0.0014 0.3261 -0.0418 0.0024 0.0003 0.0142 0.0013 0.0044 0.0011 0.0066 0.0083 -0.0232 -0.0003 -0.0018 -0.0066 705. (0.32333) BD*( 2) C 19 - C 20 ( 50.04%) 0.7074* C 19 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0003 -0.0007 0.0001 -0.0001 0.9592 0.0148 0.0125 0.0013 -0.2627 -0.0039 -0.0043 -0.0005 -0.1015 -0.0013 -0.0008 -0.0002 -0.0071 -0.0033 -0.0120 -0.0029 0.0044 0.0012 -0.0060 -0.0022 0.0026 0.0006 ( 49.96%) -0.7068* C 20 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0002 0.0016 -0.0002 -0.0000 0.9604 0.0095 0.0170 0.0034 -0.2574 -0.0017 -0.0030 -0.0008 -0.1036 -0.0013 -0.0011 -0.0001 0.0113 0.0065 -0.0054 0.0023 0.0001 -0.0013 0.0047 0.0044 0.0017 -0.0007 706. (0.01393) BD*( 1) C 19 - H 22 ( 39.73%) 0.6303* C 19 s( 28.17%)p 2.55( 71.78%)d 0.00( 0.04%) 0.0004 -0.5305 -0.0171 -0.0019 0.0005 -0.1101 -0.0020 -0.0002 0.0003 -0.0796 -0.0018 -0.0003 -0.0001 -0.8361 -0.0155 -0.0012 0.0022 0.0003 0.0012 -0.0036 -0.0023 -0.0015 -0.0029 -0.0010 -0.0024 -0.0173 -0.0099 ( 60.27%) -0.7763* H 22 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0010 -0.0008 0.0026 0.0016 0.0201 707. (0.01559) BD*( 1) C 20 - H 21 ( 39.54%) 0.6288* C 20 s( 27.82%)p 2.59( 72.12%)d 0.00( 0.07%) -0.0004 0.5270 -0.0201 -0.0004 -0.0000 -0.1210 -0.0048 -0.0002 0.0004 -0.6604 -0.0125 0.0016 0.0038 0.5197 -0.0016 -0.0021 -0.0032 0.0072 -0.0014 -0.0020 -0.0026 -0.0165 -0.0083 -0.0153 -0.0002 0.0028 -0.0023 ( 60.46%) -0.7776* H 21 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0010 0.0013 0.0016 0.0127 -0.0100 708. (0.01253) BD*( 1) C 26 - C 27 ( 49.79%) 0.7057* C 26 s( 28.17%)p 2.55( 71.77%)d 0.00( 0.07%) -0.0002 -0.5305 -0.0159 0.0007 -0.0009 0.5782 -0.0035 -0.0005 -0.0014 -0.5690 -0.0034 0.0040 -0.0009 0.2441 0.0018 -0.0019 0.0004 0.0176 0.0039 -0.0065 -0.0031 0.0127 -0.0025 0.0012 0.0009 0.0104 -0.0011 ( 50.21%) -0.7086* C 27 s( 28.37%)p 2.52( 71.56%)d 0.00( 0.07%) -0.0001 -0.5323 -0.0173 0.0020 -0.0002 -0.5871 0.0011 0.0038 0.0010 0.5592 0.0024 -0.0014 0.0028 -0.2414 -0.0007 0.0013 -0.0018 0.0173 0.0054 -0.0063 -0.0035 0.0135 -0.0018 0.0027 -0.0002 0.0115 -0.0008 709. (0.01617) BD*( 1) C 26 - H 43 ( 39.58%) 0.6291* C 26 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) -0.0001 0.4670 -0.0108 0.0027 0.0000 -0.2201 0.0055 -0.0012 -0.0013 -0.7945 -0.0014 -0.0018 -0.0043 -0.3177 -0.0123 0.0007 0.0002 0.0091 0.0030 0.0010 0.0030 0.0219 -0.0007 -0.0178 -0.0048 -0.0087 -0.0009 ( 60.42%) -0.7773* H 43 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0027 0.0001 0.0044 0.0132 0.0046 710. (0.01534) BD*( 1) C 26 - H 44 ( 39.32%) 0.6271* C 26 s( 22.30%)p 3.48( 77.58%)d 0.01( 0.11%) 0.0002 -0.4722 0.0071 -0.0006 0.0007 0.0082 -0.0101 0.0015 -0.0005 0.0715 -0.0075 0.0004 -0.0008 -0.8778 0.0016 -0.0005 0.0006 0.0002 -0.0011 -0.0051 0.0033 0.0016 0.0019 -0.0024 0.0027 -0.0325 -0.0037 ( 60.68%) -0.7790* H 44 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0027 -0.0005 -0.0018 -0.0018 0.0137 711. (0.03730) BD*( 1) C 27 - C 28 ( 50.23%) 0.7087* C 27 s( 28.03%)p 2.56( 71.82%)d 0.01( 0.15%) 0.0003 0.5294 0.0102 -0.0000 0.0008 -0.7892 0.0050 0.0054 0.0023 -0.2419 -0.0029 0.0019 -0.0015 0.1914 0.0025 -0.0012 0.0010 0.0172 0.0005 -0.0147 0.0006 -0.0083 0.0034 0.0241 0.0001 -0.0181 0.0026 ( 49.77%) -0.7055* C 28 s( 30.53%)p 2.27( 69.40%)d 0.00( 0.07%) -0.0000 0.5525 -0.0002 0.0010 0.0007 0.7918 0.0138 -0.0037 -0.0006 0.1942 0.0059 -0.0004 0.0015 -0.1706 -0.0066 0.0010 -0.0007 0.0059 -0.0028 -0.0057 0.0015 -0.0029 -0.0034 0.0195 0.0027 -0.0136 -0.0051 712. (0.01363) BD*( 1) C 27 - H 41 ( 39.20%) 0.6261* C 27 s( 21.82%)p 3.58( 78.08%)d 0.00( 0.10%) 0.0002 -0.4670 0.0108 0.0000 0.0007 -0.1651 0.0064 0.0019 0.0010 -0.7808 -0.0000 -0.0012 -0.0008 -0.3791 -0.0114 -0.0023 -0.0007 -0.0050 -0.0035 0.0001 -0.0024 -0.0251 -0.0018 0.0162 0.0068 0.0048 0.0009 ( 60.80%) -0.7797* H 41 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0003 0.0023 0.0136 0.0057 713. (0.01368) BD*( 1) C 27 - H 42 ( 39.00%) 0.6245* C 27 s( 21.81%)p 3.58( 78.09%)d 0.00( 0.10%) -0.0002 0.4669 -0.0111 0.0021 -0.0003 0.0608 -0.0097 -0.0019 -0.0010 0.1313 -0.0094 0.0024 -0.0011 -0.8716 -0.0060 -0.0062 -0.0002 0.0014 0.0002 0.0041 -0.0037 -0.0028 -0.0034 0.0038 -0.0034 0.0295 0.0064 ( 61.00%) -0.7810* H 42 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0002 -0.0010 -0.0030 0.0156 714. (0.03864) BD*( 1) C 28 - C 29 ( 49.54%) 0.7038* C 28 s( 29.94%)p 2.34( 69.99%)d 0.00( 0.07%) 0.0000 -0.5472 0.0019 -0.0006 -0.0005 0.5726 -0.0053 0.0011 0.0008 -0.5561 -0.0073 0.0022 -0.0007 0.2505 0.0018 -0.0009 0.0004 0.0176 -0.0020 -0.0068 0.0024 0.0112 0.0047 -0.0028 -0.0031 0.0109 0.0036 ( 50.46%) -0.7104* C 29 s( 29.65%)p 2.37( 70.18%)d 0.01( 0.17%) -0.0004 -0.5444 -0.0071 0.0043 -0.0003 -0.5535 -0.0036 0.0110 -0.0009 0.5696 -0.0085 -0.0089 0.0011 -0.2660 0.0052 0.0035 -0.0006 0.0310 -0.0023 -0.0134 0.0005 0.0173 -0.0025 0.0017 -0.0004 0.0149 -0.0017 715. (0.07165) BD*( 1) C 28 - O 33 ( 68.84%) 0.8297* C 28 s( 19.60%)p 4.09( 80.21%)d 0.01( 0.18%) 0.0000 0.4428 0.0016 -0.0010 -0.0014 -0.1913 -0.0025 0.0003 -0.0005 -0.7951 0.0040 0.0042 0.0014 -0.3625 0.0433 -0.0022 -0.0010 0.0147 0.0002 0.0057 -0.0017 0.0222 -0.0096 -0.0276 0.0010 -0.0150 -0.0027 ( 31.16%) -0.5582* O 33 s( 30.06%)p 2.32( 69.72%)d 0.01( 0.22%) -0.0000 0.5483 -0.0010 -0.0001 -0.0001 0.1944 -0.0049 -0.0029 0.0000 0.7374 -0.0147 -0.0102 -0.0013 0.3395 0.0039 -0.0049 -0.0028 0.0119 -0.0000 0.0074 0.0008 0.0367 0.0020 -0.0239 -0.0003 0.0059 -0.0010 716. (0.06368) BD*( 1) C 28 - O 36 ( 68.83%) 0.8296* C 28 s( 19.90%)p 4.02( 79.92%)d 0.01( 0.18%) 0.0000 0.4461 0.0020 -0.0010 -0.0013 -0.0886 -0.0183 0.0024 -0.0010 -0.1335 -0.0298 0.0046 0.0017 0.8783 -0.0289 -0.0033 0.0000 0.0018 0.0023 -0.0089 -0.0036 -0.0155 -0.0040 0.0003 -0.0011 0.0377 -0.0085 ( 31.17%) -0.5583* O 36 s( 30.14%)p 2.31( 69.63%)d 0.01( 0.23%) -0.0000 0.5490 -0.0005 0.0001 -0.0001 0.0767 -0.0041 0.0002 0.0012 0.1519 -0.0105 -0.0020 0.0013 -0.8167 0.0105 0.0106 0.0029 0.0038 -0.0014 0.0053 0.0002 0.0023 -0.0004 -0.0001 0.0002 0.0476 0.0018 717. (0.00538) BD*( 1) C 29 - H 30 ( 39.89%) 0.6316* C 29 s( 23.43%)p 3.26( 76.47%)d 0.00( 0.10%) -0.0001 0.4841 -0.0003 0.0004 -0.0006 -0.8137 0.0015 -0.0036 0.0004 -0.2213 -0.0153 0.0017 0.0003 0.2306 0.0096 -0.0006 0.0001 0.0168 0.0020 -0.0144 -0.0023 -0.0087 0.0022 0.0157 0.0055 -0.0113 -0.0016 ( 60.11%) -0.7753* H 30 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 0.0149 0.0036 -0.0035 718. (0.00671) BD*( 1) C 29 - H 31 ( 39.72%) 0.6302* C 29 s( 23.46%)p 3.26( 76.43%)d 0.00( 0.11%) 0.0002 -0.4844 0.0028 -0.0023 -0.0002 -0.1705 -0.0154 0.0006 -0.0002 -0.7868 0.0063 -0.0042 0.0007 -0.3405 -0.0053 -0.0006 -0.0002 -0.0139 -0.0009 -0.0098 0.0022 -0.0212 -0.0026 0.0154 0.0052 0.0071 0.0010 ( 60.28%) -0.7764* H 31 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 0.0025 0.0140 0.0063 719. (0.00601) BD*( 1) C 29 - H 32 ( 39.59%) 0.6292* C 29 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) -0.0002 0.4838 -0.0025 0.0020 0.0001 0.0205 0.0145 -0.0009 0.0005 0.0747 -0.0083 0.0023 -0.0003 -0.8710 -0.0007 -0.0044 0.0002 -0.0022 0.0021 -0.0082 0.0022 0.0012 -0.0022 0.0014 -0.0007 0.0309 0.0051 ( 60.41%) -0.7772* H 32 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0000 0.0001 -0.0008 0.0151 720. (0.01664) BD*( 1) O 33 - C 34 ( 32.52%) 0.5703* O 33 s( 27.09%)p 2.68( 72.66%)d 0.01( 0.25%) 0.0001 -0.5200 0.0220 -0.0019 0.0001 0.2402 -0.0086 -0.0021 0.0004 0.5847 -0.0304 -0.0004 0.0019 -0.5709 -0.0072 0.0077 0.0015 -0.0111 0.0003 0.0173 0.0005 0.0308 0.0027 0.0089 -0.0004 -0.0316 0.0008 ( 67.48%) -0.8214* C 34 s( 20.77%)p 3.81( 79.04%)d 0.01( 0.19%) 0.0000 -0.4544 -0.0347 0.0006 0.0011 -0.2528 0.0057 0.0019 -0.0015 -0.5518 0.0030 0.0040 -0.0002 0.6473 -0.0538 -0.0049 0.0005 -0.0161 -0.0011 0.0119 0.0046 0.0275 0.0126 0.0222 -0.0044 -0.0028 -0.0080 721. (0.02500) BD*( 1) C 34 - C 35 ( 50.03%) 0.7073* C 34 s( 28.69%)p 2.48( 71.20%)d 0.00( 0.11%) 0.0003 0.5356 0.0026 -0.0069 -0.0001 -0.1923 0.0138 0.0012 -0.0012 0.4528 0.0197 -0.0042 0.0033 0.6850 -0.0124 -0.0096 0.0015 -0.0048 -0.0014 -0.0082 0.0015 0.0281 -0.0006 -0.0120 0.0025 0.0094 0.0001 ( 49.97%) -0.7069* C 35 s( 28.63%)p 2.49( 71.26%)d 0.00( 0.11%) 0.0003 0.5350 0.0035 -0.0071 -0.0001 0.1376 0.0090 0.0008 0.0025 -0.5383 0.0262 0.0059 -0.0014 -0.6346 -0.0137 0.0085 -0.0031 -0.0080 -0.0007 -0.0122 0.0022 0.0225 0.0004 -0.0084 0.0017 0.0182 -0.0020 722. (0.02932) BD*( 1) C 34 - H 39 ( 41.17%) 0.6416* C 34 s( 25.26%)p 2.96( 74.64%)d 0.00( 0.11%) 0.0001 -0.5023 0.0142 -0.0026 -0.0001 -0.6580 -0.0118 -0.0043 -0.0008 0.5394 -0.0008 0.0046 -0.0004 -0.1488 -0.0106 -0.0008 -0.0017 0.0241 0.0037 -0.0153 0.0039 0.0006 0.0037 -0.0061 -0.0021 0.0125 0.0027 ( 58.83%) -0.7670* H 39 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0046 0.0006 0.0140 -0.0128 0.0032 723. (0.01903) BD*( 1) C 34 - H 40 ( 40.57%) 0.6369* C 34 s( 25.33%)p 2.94( 74.58%)d 0.00( 0.09%) 0.0002 -0.5032 0.0061 -0.0045 -0.0005 0.6814 0.0164 0.0077 -0.0005 0.4431 0.0045 0.0043 -0.0019 0.2912 -0.0039 -0.0010 -0.0032 -0.0167 -0.0039 -0.0105 -0.0050 -0.0126 0.0013 -0.0131 -0.0006 0.0130 -0.0020 ( 59.43%) -0.7709* H 40 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0028 0.0004 -0.0150 -0.0129 -0.0065 724. (0.01770) BD*( 1) C 35 - O 36 ( 67.46%) 0.8213* C 35 s( 20.62%)p 3.84( 79.19%)d 0.01( 0.19%) -0.0000 0.4529 0.0321 -0.0011 -0.0012 0.5405 -0.0300 -0.0016 -0.0005 0.6982 -0.0350 -0.0048 0.0021 -0.0949 -0.0341 0.0017 -0.0010 0.0327 0.0101 -0.0152 0.0062 -0.0131 0.0023 -0.0056 -0.0022 -0.0107 -0.0114 ( 32.54%) -0.5704* O 36 s( 26.52%)p 2.76( 73.22%)d 0.01( 0.26%) -0.0001 0.5146 -0.0214 0.0006 -0.0001 -0.5476 0.0091 0.0053 -0.0001 -0.6329 0.0083 0.0048 0.0002 0.1754 -0.0293 0.0045 0.0022 0.0443 0.0006 0.0066 -0.0009 0.0076 -0.0009 -0.0081 0.0006 -0.0206 -0.0025 725. (0.01570) BD*( 1) C 35 - H 37 ( 40.32%) 0.6350* C 35 s( 25.40%)p 2.93( 74.51%)d 0.00( 0.09%) 0.0002 -0.5040 0.0021 -0.0056 -0.0004 -0.1750 -0.0046 -0.0006 0.0008 0.3579 0.0176 0.0053 0.0017 -0.7654 -0.0100 -0.0049 0.0031 0.0119 -0.0037 -0.0094 -0.0036 0.0168 0.0025 0.0037 -0.0006 -0.0193 -0.0021 ( 59.68%) -0.7725* H 37 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 0.0003 0.0014 -0.0081 0.0188 726. (0.02980) BD*( 1) C 35 - H 38 ( 41.11%) 0.6412* C 35 s( 25.36%)p 2.94( 74.53%)d 0.00( 0.11%) 0.0001 -0.5033 0.0174 -0.0017 -0.0002 0.8093 0.0072 0.0063 -0.0001 -0.3000 -0.0035 -0.0010 0.0005 0.0058 0.0170 -0.0009 0.0027 0.0191 0.0020 -0.0047 0.0015 0.0008 0.0002 -0.0237 0.0007 0.0078 0.0065 ( 58.89%) -0.7674* H 38 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0046 0.0004 -0.0181 0.0061 0.0013 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 - O 2 175.0 92.9 176.7 99.2 1.8 -- -- -- 2. BD ( 1) C 1 - C 4 75.5 313.4 75.8 312.2 1.2 102.6 134.2 2.1 4. BD ( 1) C 1 - C 26 71.9 193.3 -- -- -- 106.8 14.4 1.6 5. BD ( 1) O 2 - H 3 112.5 258.8 114.4 258.3 2.0 -- -- -- 6. BD ( 1) C 4 - C 5 49.2 255.4 49.3 253.7 1.3 -- -- -- 7. BD ( 2) C 4 - C 5 49.2 255.4 138.3 239.7 90.1 41.7 60.5 90.0 9. BD ( 1) C 5 - C 6 77.3 315.5 78.0 316.6 1.3 103.3 134.6 1.1 11. BD ( 1) C 6 - C 7 115.6 2.4 -- -- -- 65.1 181.4 1.1 12. BD ( 2) C 6 - C 7 115.6 2.4 41.7 60.1 90.0 41.9 60.2 90.0 14. BD ( 1) C 7 - C 8 130.8 74.7 130.7 76.2 1.1 -- -- -- 16. BD ( 1) C 8 - C 9 102.6 135.5 102.2 136.5 1.1 76.9 314.3 1.2 17. BD ( 2) C 8 - C 9 102.6 135.5 41.8 60.3 89.8 41.5 59.7 89.8 21. BD ( 2) C 15 - C 16 126.7 78.7 95.7 344.2 90.2 95.7 344.5 90.0 23. BD ( 1) C 16 - C 17 67.6 72.2 66.3 71.9 1.3 111.3 252.4 1.1 25. BD ( 1) C 17 - C 18 9.6 40.1 -- -- -- 169.3 223.5 1.2 26. BD ( 2) C 17 - C 18 9.6 40.1 95.5 344.6 90.0 95.5 344.5 90.0 28. BD ( 1) C 18 - C 19 52.9 258.9 54.1 258.5 1.1 -- -- -- 31. BD ( 2) C 19 - C 20 112.5 252.4 84.2 164.6 90.1 95.9 345.1 89.7 33. BD ( 1) C 20 - H 21 52.1 260.1 52.9 259.3 1.1 -- -- -- 37. BD ( 1) C 27 - C 28 77.6 195.9 76.6 197.5 1.8 102.1 14.1 1.8 40. BD ( 1) C 28 - C 29 108.4 134.2 107.5 135.4 1.5 -- -- -- 41. BD ( 1) C 28 - O 33 115.0 255.8 111.7 256.1 3.3 -- -- -- 42. BD ( 1) C 28 - O 36 9.6 240.7 12.6 236.1 3.1 168.7 62.3 1.7 46. BD ( 1) O 33 - C 34 44.7 246.8 46.6 247.5 2.0 134.6 65.6 1.1 47. BD ( 1) C 34 - C 35 38.4 108.6 37.2 110.7 1.7 140.5 286.5 1.8 48. BD ( 1) C 34 - H 39 78.6 319.6 79.4 321.2 1.7 -- -- -- 50. BD ( 1) C 35 - O 36 97.7 50.2 98.7 52.4 2.4 79.4 229.3 3.0 52. BD ( 1) C 35 - H 38 90.3 161.5 91.6 159.7 2.2 -- -- -- 75. LP ( 1) O 2 -- -- 125.1 76.1 -- -- -- -- 76. LP ( 2) O 2 -- -- 89.4 167.9 -- -- -- -- 77. LP ( 1) O 33 -- -- 168.9 262.3 -- -- -- -- 78. LP ( 2) O 33 -- -- 86.7 342.3 -- -- -- -- 79. LP ( 1) O 36 -- -- 43.6 38.2 -- -- -- -- 80. LP ( 2) O 36 -- -- 84.2 135.5 -- -- -- -- 681. BD*( 2) C 4 - C 5 49.2 255.4 138.3 239.7 90.1 41.7 60.5 90.0 686. BD*( 2) C 6 - C 7 115.6 2.4 41.7 60.1 90.0 41.9 60.2 90.0 691. BD*( 2) C 8 - C 9 102.6 135.5 41.8 60.3 89.8 41.5 59.7 89.8 695. BD*( 2) C 15 - C 16 126.7 78.7 95.7 344.2 90.2 95.7 344.5 90.0 700. BD*( 2) C 17 - C 18 9.6 40.1 95.5 344.6 90.0 95.5 344.5 90.0 705. BD*( 2) C 19 - C 20 112.5 252.4 84.2 164.6 90.1 95.9 345.1 89.7 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 - O 2 / 81. RY*( 1) C 1 0.53 1.85 0.028 1. BD ( 1) C 1 - O 2 /288. RY*( 2) C 15 0.65 2.00 0.032 1. BD ( 1) C 1 - O 2 /680. BD*( 1) C 4 - C 5 1.35 1.39 0.039 1. BD ( 1) C 1 - O 2 /681. BD*( 2) C 4 - C 5 0.84 0.86 0.026 1. BD ( 1) C 1 - O 2 /696. BD*( 1) C 15 - C 20 2.21 1.40 0.050 1. BD ( 1) C 1 - O 2 /710. BD*( 1) C 26 - H 44 1.16 1.24 0.034 2. BD ( 1) C 1 - C 4 /152. RY*( 1) C 5 1.51 1.98 0.049 2. BD ( 1) C 1 - C 4 /240. RY*( 1) C 9 1.62 1.96 0.051 2. BD ( 1) C 1 - C 4 /288. RY*( 2) C 15 0.52 1.79 0.028 2. BD ( 1) C 1 - C 4 /289. RY*( 3) C 15 0.91 1.40 0.032 2. BD ( 1) C 1 - C 4 /446. RY*( 3) C 26 1.14 1.47 0.037 2. BD ( 1) C 1 - C 4 /677. BD*( 1) C 1 - C 15 1.56 1.01 0.035 2. BD ( 1) C 1 - C 4 /678. BD*( 1) C 1 - C 26 0.87 0.98 0.026 2. BD ( 1) C 1 - C 4 /680. BD*( 1) C 4 - C 5 2.06 1.18 0.044 2. BD ( 1) C 1 - C 4 /682. BD*( 1) C 4 - C 9 1.75 1.18 0.041 2. BD ( 1) C 1 - C 4 /683. BD*( 1) C 5 - C 6 2.14 1.18 0.045 2. BD ( 1) C 1 - C 4 /690. BD*( 1) C 8 - C 9 2.30 1.19 0.047 2. BD ( 1) C 1 - C 4 /694. BD*( 1) C 15 - C 16 1.83 1.19 0.042 2. BD ( 1) C 1 - C 4 /695. BD*( 2) C 15 - C 16 1.54 0.66 0.031 2. BD ( 1) C 1 - C 4 /708. BD*( 1) C 26 - C 27 1.77 1.01 0.038 3. BD ( 1) C 1 - C 15 /104. RY*( 2) O 2 0.57 1.73 0.028 3. BD ( 1) C 1 - C 15 /131. RY*( 2) C 4 0.54 1.71 0.027 3. BD ( 1) C 1 - C 15 /132. RY*( 3) C 4 0.71 1.59 0.030 3. BD ( 1) C 1 - C 15 /305. RY*( 19) C 15 0.56 18.50 0.091 3. BD ( 1) C 1 - C 15 /309. RY*( 1) C 16 1.93 1.99 0.056 3. BD ( 1) C 1 - C 15 /397. RY*( 1) C 20 1.53 2.05 0.050 3. BD ( 1) C 1 - C 15 /444. RY*( 1) C 26 0.90 1.47 0.033 3. BD ( 1) C 1 - C 15 /676. BD*( 1) C 1 - C 4 1.39 1.00 0.033 3. BD ( 1) C 1 - C 15 /678. BD*( 1) C 1 - C 26 1.07 0.98 0.029 3. BD ( 1) C 1 - C 15 /679. BD*( 1) O 2 - H 3 1.79 1.04 0.039 3. BD ( 1) C 1 - C 15 /680. BD*( 1) C 4 - C 5 1.54 1.18 0.038 3. BD ( 1) C 1 - C 15 /681. BD*( 2) C 4 - C 5 1.86 0.64 0.034 3. BD ( 1) C 1 - C 15 /694. BD*( 1) C 15 - C 16 2.06 1.19 0.044 3. BD ( 1) C 1 - C 15 /696. BD*( 1) C 15 - C 20 1.78 1.18 0.041 3. BD ( 1) C 1 - C 15 /697. BD*( 1) C 16 - C 17 2.10 1.19 0.045 3. BD ( 1) C 1 - C 15 /704. BD*( 1) C 19 - C 20 2.29 1.19 0.047 3. BD ( 1) C 1 - C 15 /709. BD*( 1) C 26 - H 43 1.57 1.01 0.036 4. BD ( 1) C 1 - C 26 /103. RY*( 1) O 2 0.82 1.36 0.030 4. BD ( 1) C 1 - C 26 /131. RY*( 2) C 4 1.64 1.70 0.047 4. BD ( 1) C 1 - C 26 /288. RY*( 2) C 15 0.78 1.78 0.034 4. BD ( 1) C 1 - C 26 /289. RY*( 3) C 15 0.53 1.39 0.024 4. BD ( 1) C 1 - C 26 /468. RY*( 3) C 27 0.83 1.49 0.032 4. BD ( 1) C 1 - C 26 /676. BD*( 1) C 1 - C 4 0.89 0.99 0.027 4. BD ( 1) C 1 - C 26 /677. BD*( 1) C 1 - C 15 1.55 1.00 0.035 4. BD ( 1) C 1 - C 26 /682. BD*( 1) C 4 - C 9 2.60 1.17 0.049 4. BD ( 1) C 1 - C 26 /694. BD*( 1) C 15 - C 16 1.38 1.18 0.036 4. BD ( 1) C 1 - C 26 /695. BD*( 2) C 15 - C 16 2.02 0.64 0.035 4. BD ( 1) C 1 - C 26 /708. BD*( 1) C 26 - C 27 0.95 1.00 0.028 4. BD ( 1) C 1 - C 26 /711. BD*( 1) C 27 - C 28 1.55 0.99 0.035 5. BD ( 1) O 2 - H 3 / 81. RY*( 1) C 1 2.04 1.75 0.053 5. BD ( 1) O 2 - H 3 /677. BD*( 1) C 1 - C 15 2.93 1.11 0.051 6. BD ( 1) C 4 - C 5 / 81. RY*( 1) C 1 0.63 1.73 0.030 6. BD ( 1) C 4 - C 5 / 82. RY*( 2) C 1 0.81 1.91 0.035 6. BD ( 1) C 4 - C 5 /174. RY*( 1) C 6 1.56 1.95 0.049 6. BD ( 1) C 4 - C 5 /175. RY*( 2) C 6 1.39 2.00 0.047 6. BD ( 1) C 4 - C 5 /240. RY*( 1) C 9 1.11 2.05 0.043 6. BD ( 1) C 4 - C 5 /446. RY*( 3) C 26 0.64 1.56 0.028 6. BD ( 1) C 4 - C 5 /675. BD*( 1) C 1 - O 2 0.72 0.97 0.024 6. BD ( 1) C 4 - C 5 /676. BD*( 1) C 1 - C 4 1.96 1.09 0.041 6. BD ( 1) C 4 - C 5 /677. BD*( 1) C 1 - C 15 0.55 1.10 0.022 6. BD ( 1) C 4 - C 5 /682. BD*( 1) C 4 - C 9 3.58 1.26 0.060 6. BD ( 1) C 4 - C 5 /683. BD*( 1) C 5 - C 6 3.37 1.27 0.059 6. BD ( 1) C 4 - C 5 /684. BD*( 1) C 5 - H 14 1.34 1.14 0.035 6. BD ( 1) C 4 - C 5 /687. BD*( 1) C 6 - H 13 2.12 1.13 0.044 6. BD ( 1) C 4 - C 5 /693. BD*( 1) C 9 - H 10 2.52 1.15 0.048 7. BD ( 2) C 4 - C 5 /176. RY*( 3) C 6 1.66 0.70 0.033 7. BD ( 2) C 4 - C 5 /242. RY*( 3) C 9 1.38 1.07 0.038 7. BD ( 2) C 4 - C 5 /675. BD*( 1) C 1 - O 2 3.32 0.52 0.040 7. BD ( 2) C 4 - C 5 /677. BD*( 1) C 1 - C 15 2.49 0.65 0.039 7. BD ( 2) C 4 - C 5 /686. BD*( 2) C 6 - C 7 20.23 0.28 0.068 7. BD ( 2) C 4 - C 5 /691. BD*( 2) C 8 - C 9 19.16 0.29 0.067 8. BD ( 1) C 4 - C 9 / 81. RY*( 1) C 1 2.21 1.72 0.055 8. BD ( 1) C 4 - C 9 /152. RY*( 1) C 5 0.96 2.05 0.040 8. BD ( 1) C 4 - C 9 /153. RY*( 2) C 5 0.61 2.15 0.032 8. BD ( 1) C 4 - C 9 /218. RY*( 1) C 8 1.49 1.94 0.048 8. BD ( 1) C 4 - C 9 /219. RY*( 2) C 8 1.54 2.01 0.050 8. BD ( 1) C 4 - C 9 /676. BD*( 1) C 1 - C 4 1.76 1.08 0.039 8. BD ( 1) C 4 - C 9 /678. BD*( 1) C 1 - C 26 1.63 1.06 0.037 8. BD ( 1) C 4 - C 9 /680. BD*( 1) C 4 - C 5 3.44 1.26 0.059 8. BD ( 1) C 4 - C 9 /684. BD*( 1) C 5 - H 14 2.98 1.13 0.052 8. BD ( 1) C 4 - C 9 /690. BD*( 1) C 8 - C 9 3.19 1.27 0.057 8. BD ( 1) C 4 - C 9 /692. BD*( 1) C 8 - H 11 2.25 1.12 0.045 8. BD ( 1) C 4 - C 9 /693. BD*( 1) C 9 - H 10 1.13 1.14 0.032 9. BD ( 1) C 5 - C 6 /130. RY*( 1) C 4 1.34 2.05 0.047 9. BD ( 1) C 5 - C 6 /131. RY*( 2) C 4 0.83 1.79 0.034 9. BD ( 1) C 5 - C 6 /133. RY*( 4) C 4 0.59 1.79 0.029 9. BD ( 1) C 5 - C 6 /196. RY*( 1) C 7 1.13 1.98 0.042 9. BD ( 1) C 5 - C 6 /197. RY*( 2) C 7 1.31 2.02 0.046 9. BD ( 1) C 5 - C 6 /676. BD*( 1) C 1 - C 4 4.01 1.09 0.059 9. BD ( 1) C 5 - C 6 /680. BD*( 1) C 4 - C 5 3.88 1.27 0.063 9. BD ( 1) C 5 - C 6 /684. BD*( 1) C 5 - H 14 1.04 1.14 0.031 9. BD ( 1) C 5 - C 6 /685. BD*( 1) C 6 - C 7 2.83 1.27 0.054 9. BD ( 1) C 5 - C 6 /687. BD*( 1) C 6 - H 13 0.94 1.13 0.029 9. BD ( 1) C 5 - C 6 /689. BD*( 1) C 7 - H 12 2.50 1.13 0.048 10. BD ( 1) C 5 - H 14 /130. RY*( 1) C 4 1.90 1.87 0.053 10. BD ( 1) C 5 - H 14 /137. RY*( 8) C 4 0.65 3.45 0.042 10. BD ( 1) C 5 - H 14 /174. RY*( 1) C 6 1.19 1.76 0.041 10. BD ( 1) C 5 - H 14 /680. BD*( 1) C 4 - C 5 0.94 1.09 0.028 10. BD ( 1) C 5 - H 14 /682. BD*( 1) C 4 - C 9 4.72 1.08 0.064 10. BD ( 1) C 5 - H 14 /683. BD*( 1) C 5 - C 6 0.63 1.09 0.023 10. BD ( 1) C 5 - H 14 /685. BD*( 1) C 6 - C 7 3.69 1.09 0.057 10. BD ( 1) C 5 - H 14 /687. BD*( 1) C 6 - H 13 0.52 0.95 0.020 11. BD ( 1) C 6 - C 7 /152. RY*( 1) C 5 1.23 2.06 0.045 11. BD ( 1) C 6 - C 7 /153. RY*( 2) C 5 1.37 2.16 0.049 11. BD ( 1) C 6 - C 7 /218. RY*( 1) C 8 1.29 1.95 0.045 11. BD ( 1) C 6 - C 7 /219. RY*( 2) C 8 1.27 2.03 0.045 11. BD ( 1) C 6 - C 7 /683. BD*( 1) C 5 - C 6 2.83 1.27 0.054 11. BD ( 1) C 6 - C 7 /684. BD*( 1) C 5 - H 14 2.52 1.14 0.048 11. BD ( 1) C 6 - C 7 /687. BD*( 1) C 6 - H 13 1.01 1.13 0.030 11. BD ( 1) C 6 - C 7 /688. BD*( 1) C 7 - C 8 2.75 1.27 0.053 11. BD ( 1) C 6 - C 7 /689. BD*( 1) C 7 - H 12 1.00 1.14 0.030 11. BD ( 1) C 6 - C 7 /692. BD*( 1) C 8 - H 11 2.53 1.14 0.048 12. BD ( 2) C 6 - C 7 /156. RY*( 5) C 5 0.62 2.12 0.035 12. BD ( 2) C 6 - C 7 /220. RY*( 3) C 8 1.13 0.68 0.027 12. BD ( 2) C 6 - C 7 /681. BD*( 2) C 4 - C 5 19.62 0.29 0.067 12. BD ( 2) C 6 - C 7 /691. BD*( 2) C 8 - C 9 19.41 0.29 0.067 13. BD ( 1) C 6 - H 13 /152. RY*( 1) C 5 1.55 1.88 0.048 13. BD ( 1) C 6 - H 13 /196. RY*( 1) C 7 1.41 1.80 0.045 13. BD ( 1) C 6 - H 13 /680. BD*( 1) C 4 - C 5 4.11 1.09 0.060 13. BD ( 1) C 6 - H 13 /683. BD*( 1) C 5 - C 6 0.54 1.09 0.022 13. BD ( 1) C 6 - H 13 /684. BD*( 1) C 5 - H 14 0.51 0.96 0.020 13. BD ( 1) C 6 - H 13 /685. BD*( 1) C 6 - C 7 0.60 1.09 0.023 13. BD ( 1) C 6 - H 13 /688. BD*( 1) C 7 - C 8 3.73 1.09 0.057 14. BD ( 1) C 7 - C 8 /174. RY*( 1) C 6 1.20 1.94 0.043 14. BD ( 1) C 7 - C 8 /175. RY*( 2) C 6 1.37 2.00 0.047 14. BD ( 1) C 7 - C 8 /240. RY*( 1) C 9 1.03 2.04 0.041 14. BD ( 1) C 7 - C 8 /241. RY*( 2) C 9 1.83 1.78 0.051 14. BD ( 1) C 7 - C 8 /685. BD*( 1) C 6 - C 7 2.77 1.27 0.053 14. BD ( 1) C 7 - C 8 /687. BD*( 1) C 6 - H 13 2.62 1.13 0.049 14. BD ( 1) C 7 - C 8 /689. BD*( 1) C 7 - H 12 0.96 1.13 0.030 14. BD ( 1) C 7 - C 8 /690. BD*( 1) C 8 - C 9 2.84 1.28 0.054 14. BD ( 1) C 7 - C 8 /692. BD*( 1) C 8 - H 11 0.96 1.13 0.029 14. BD ( 1) C 7 - C 8 /693. BD*( 1) C 9 - H 10 2.55 1.14 0.048 15. BD ( 1) C 7 - H 12 /174. RY*( 1) C 6 1.53 1.76 0.047 15. BD ( 1) C 7 - H 12 /218. RY*( 1) C 8 1.50 1.77 0.046 15. BD ( 1) C 7 - H 12 /683. BD*( 1) C 5 - C 6 3.90 1.09 0.058 15. BD ( 1) C 7 - H 12 /685. BD*( 1) C 6 - C 7 0.63 1.09 0.023 15. BD ( 1) C 7 - H 12 /688. BD*( 1) C 7 - C 8 0.57 1.09 0.022 15. BD ( 1) C 7 - H 12 /690. BD*( 1) C 8 - C 9 3.73 1.10 0.057 16. BD ( 1) C 8 - C 9 /130. RY*( 1) C 4 1.42 2.05 0.048 16. BD ( 1) C 8 - C 9 /131. RY*( 2) C 4 0.94 1.79 0.037 16. BD ( 1) C 8 - C 9 /196. RY*( 1) C 7 1.11 1.98 0.042 16. BD ( 1) C 8 - C 9 /197. RY*( 2) C 7 1.34 2.02 0.047 16. BD ( 1) C 8 - C 9 /676. BD*( 1) C 1 - C 4 3.42 1.09 0.055 16. BD ( 1) C 8 - C 9 /682. BD*( 1) C 4 - C 9 3.70 1.26 0.061 16. BD ( 1) C 8 - C 9 /688. BD*( 1) C 7 - C 8 2.80 1.27 0.053 16. BD ( 1) C 8 - C 9 /689. BD*( 1) C 7 - H 12 2.46 1.13 0.047 16. BD ( 1) C 8 - C 9 /692. BD*( 1) C 8 - H 11 1.00 1.13 0.030 16. BD ( 1) C 8 - C 9 /693. BD*( 1) C 9 - H 10 1.07 1.15 0.031 17. BD ( 2) C 8 - C 9 /198. RY*( 3) C 7 1.20 0.66 0.028 17. BD ( 2) C 8 - C 9 /681. BD*( 2) C 4 - C 5 20.63 0.28 0.069 17. BD ( 2) C 8 - C 9 /686. BD*( 2) C 6 - C 7 20.52 0.28 0.068 18. BD ( 1) C 8 - H 11 /196. RY*( 1) C 7 1.37 1.80 0.044 18. BD ( 1) C 8 - H 11 /240. RY*( 1) C 9 1.54 1.86 0.048 18. BD ( 1) C 8 - H 11 /682. BD*( 1) C 4 - C 9 4.18 1.08 0.060 18. BD ( 1) C 8 - H 11 /685. BD*( 1) C 6 - C 7 3.65 1.09 0.056 18. BD ( 1) C 8 - H 11 /688. BD*( 1) C 7 - C 8 0.53 1.08 0.021 18. BD ( 1) C 8 - H 11 /690. BD*( 1) C 8 - C 9 0.62 1.09 0.023 18. BD ( 1) C 8 - H 11 /693. BD*( 1) C 9 - H 10 0.52 0.96 0.020 19. BD ( 1) C 9 - H 10 /130. RY*( 1) C 4 1.76 1.86 0.051 19. BD ( 1) C 9 - H 10 /218. RY*( 1) C 8 1.17 1.76 0.041 19. BD ( 1) C 9 - H 10 /680. BD*( 1) C 4 - C 5 4.93 1.08 0.065 19. BD ( 1) C 9 - H 10 /682. BD*( 1) C 4 - C 9 0.88 1.07 0.027 19. BD ( 1) C 9 - H 10 /688. BD*( 1) C 7 - C 8 3.81 1.08 0.057 19. BD ( 1) C 9 - H 10 /690. BD*( 1) C 8 - C 9 0.71 1.09 0.025 19. BD ( 1) C 9 - H 10 /692. BD*( 1) C 8 - H 11 0.56 0.94 0.021 20. BD ( 1) C 15 - C 16 / 81. RY*( 1) C 1 1.43 1.72 0.045 20. BD ( 1) C 15 - C 16 / 85. RY*( 5) C 1 0.93 2.23 0.041 20. BD ( 1) C 15 - C 16 /331. RY*( 1) C 17 1.37 1.95 0.047 20. BD ( 1) C 15 - C 16 /332. RY*( 2) C 17 1.34 2.01 0.047 20. BD ( 1) C 15 - C 16 /397. RY*( 1) C 20 0.83 2.13 0.038 20. BD ( 1) C 15 - C 16 /398. RY*( 2) C 20 0.52 1.99 0.029 20. BD ( 1) C 15 - C 16 /676. BD*( 1) C 1 - C 4 0.73 1.08 0.025 20. BD ( 1) C 15 - C 16 /677. BD*( 1) C 1 - C 15 2.03 1.09 0.042 20. BD ( 1) C 15 - C 16 /678. BD*( 1) C 1 - C 26 0.59 1.06 0.022 20. BD ( 1) C 15 - C 16 /696. BD*( 1) C 15 - C 20 3.63 1.26 0.061 20. BD ( 1) C 15 - C 16 /697. BD*( 1) C 16 - C 17 3.16 1.27 0.057 20. BD ( 1) C 15 - C 16 /698. BD*( 1) C 16 - H 25 1.28 1.15 0.034 20. BD ( 1) C 15 - C 16 /701. BD*( 1) C 17 - H 24 2.15 1.13 0.044 20. BD ( 1) C 15 - C 16 /707. BD*( 1) C 20 - H 21 2.85 1.13 0.051 21. BD ( 2) C 15 - C 16 /333. RY*( 3) C 17 1.61 0.69 0.033 21. BD ( 2) C 15 - C 16 /399. RY*( 3) C 20 1.55 1.04 0.039 21. BD ( 2) C 15 - C 16 /676. BD*( 1) C 1 - C 4 2.27 0.64 0.037 21. BD ( 2) C 15 - C 16 /678. BD*( 1) C 1 - C 26 2.63 0.61 0.039 21. BD ( 2) C 15 - C 16 /681. BD*( 2) C 4 - C 5 0.54 0.28 0.011 21. BD ( 2) C 15 - C 16 /700. BD*( 2) C 17 - C 18 20.71 0.28 0.068 21. BD ( 2) C 15 - C 16 /705. BD*( 2) C 19 - C 20 20.03 0.28 0.067 22. BD ( 1) C 15 - C 20 / 81. RY*( 1) C 1 2.06 1.72 0.053 22. BD ( 1) C 15 - C 20 /309. RY*( 1) C 16 1.23 2.07 0.045 22. BD ( 1) C 15 - C 20 /375. RY*( 1) C 19 1.44 1.94 0.048 22. BD ( 1) C 15 - C 20 /376. RY*( 2) C 19 1.52 1.99 0.049 22. BD ( 1) C 15 - C 20 /675. BD*( 1) C 1 - O 2 1.61 0.96 0.035 22. BD ( 1) C 15 - C 20 /677. BD*( 1) C 1 - C 15 1.75 1.08 0.039 22. BD ( 1) C 15 - C 20 /694. BD*( 1) C 15 - C 16 3.55 1.27 0.060 22. BD ( 1) C 15 - C 20 /698. BD*( 1) C 16 - H 25 2.68 1.15 0.050 22. BD ( 1) C 15 - C 20 /704. BD*( 1) C 19 - C 20 3.39 1.27 0.059 22. BD ( 1) C 15 - C 20 /706. BD*( 1) C 19 - H 22 2.19 1.13 0.045 22. BD ( 1) C 15 - C 20 /707. BD*( 1) C 20 - H 21 1.18 1.13 0.033 23. BD ( 1) C 16 - C 17 /287. RY*( 1) C 15 1.64 1.93 0.050 23. BD ( 1) C 16 - C 17 /288. RY*( 2) C 15 0.51 1.87 0.028 23. BD ( 1) C 16 - C 17 /290. RY*( 4) C 15 0.77 1.67 0.032 23. BD ( 1) C 16 - C 17 /353. RY*( 1) C 18 1.12 1.97 0.042 23. BD ( 1) C 16 - C 17 /354. RY*( 2) C 18 1.36 2.02 0.047 23. BD ( 1) C 16 - C 17 /677. BD*( 1) C 1 - C 15 3.95 1.08 0.059 23. BD ( 1) C 16 - C 17 /694. BD*( 1) C 15 - C 16 3.79 1.27 0.062 23. BD ( 1) C 16 - C 17 /698. BD*( 1) C 16 - H 25 1.04 1.15 0.031 23. BD ( 1) C 16 - C 17 /699. BD*( 1) C 17 - C 18 2.79 1.27 0.053 23. BD ( 1) C 16 - C 17 /701. BD*( 1) C 17 - H 24 0.93 1.13 0.029 23. BD ( 1) C 16 - C 17 /703. BD*( 1) C 18 - H 23 2.51 1.13 0.048 24. BD ( 1) C 16 - H 25 /287. RY*( 1) C 15 1.94 1.74 0.052 24. BD ( 1) C 16 - H 25 /331. RY*( 1) C 17 1.10 1.77 0.040 24. BD ( 1) C 16 - H 25 /694. BD*( 1) C 15 - C 16 1.03 1.08 0.030 24. BD ( 1) C 16 - H 25 /696. BD*( 1) C 15 - C 20 4.92 1.07 0.065 24. BD ( 1) C 16 - H 25 /697. BD*( 1) C 16 - C 17 0.68 1.08 0.024 24. BD ( 1) C 16 - H 25 /699. BD*( 1) C 17 - C 18 3.75 1.08 0.057 24. BD ( 1) C 16 - H 25 /701. BD*( 1) C 17 - H 24 0.55 0.94 0.020 25. BD ( 1) C 17 - C 18 /309. RY*( 1) C 16 0.90 2.07 0.039 25. BD ( 1) C 17 - C 18 /310. RY*( 2) C 16 1.94 1.82 0.053 25. BD ( 1) C 17 - C 18 /375. RY*( 1) C 19 1.22 1.95 0.044 25. BD ( 1) C 17 - C 18 /376. RY*( 2) C 19 1.32 1.99 0.046 25. BD ( 1) C 17 - C 18 /697. BD*( 1) C 16 - C 17 2.79 1.27 0.053 25. BD ( 1) C 17 - C 18 /698. BD*( 1) C 16 - H 25 2.43 1.15 0.047 25. BD ( 1) C 17 - C 18 /701. BD*( 1) C 17 - H 24 0.99 1.13 0.030 25. BD ( 1) C 17 - C 18 /702. BD*( 1) C 18 - C 19 2.78 1.27 0.053 25. BD ( 1) C 17 - C 18 /703. BD*( 1) C 18 - H 23 1.02 1.13 0.030 25. BD ( 1) C 17 - C 18 /706. BD*( 1) C 19 - H 22 2.57 1.13 0.048 26. BD ( 2) C 17 - C 18 /313. RY*( 5) C 16 0.72 2.20 0.039 26. BD ( 2) C 17 - C 18 /377. RY*( 3) C 19 0.97 0.69 0.025 26. BD ( 2) C 17 - C 18 /695. BD*( 2) C 15 - C 16 19.37 0.29 0.067 26. BD ( 2) C 17 - C 18 /705. BD*( 2) C 19 - C 20 20.46 0.28 0.068 27. BD ( 1) C 17 - H 24 /309. RY*( 1) C 16 1.54 1.89 0.048 27. BD ( 1) C 17 - H 24 /314. RY*( 6) C 16 0.73 3.05 0.042 27. BD ( 1) C 17 - H 24 /353. RY*( 1) C 18 1.41 1.79 0.045 27. BD ( 1) C 17 - H 24 /694. BD*( 1) C 15 - C 16 4.14 1.09 0.060 27. BD ( 1) C 17 - H 24 /697. BD*( 1) C 16 - C 17 0.56 1.09 0.022 27. BD ( 1) C 17 - H 24 /699. BD*( 1) C 17 - C 18 0.56 1.09 0.022 27. BD ( 1) C 17 - H 24 /702. BD*( 1) C 18 - C 19 3.75 1.09 0.057 28. BD ( 1) C 18 - C 19 /331. RY*( 1) C 17 1.31 1.96 0.045 28. BD ( 1) C 18 - C 19 /332. RY*( 2) C 17 1.29 2.01 0.046 28. BD ( 1) C 18 - C 19 /397. RY*( 1) C 20 1.21 2.13 0.045 28. BD ( 1) C 18 - C 19 /398. RY*( 2) C 20 1.47 1.99 0.049 28. BD ( 1) C 18 - C 19 /699. BD*( 1) C 17 - C 18 2.77 1.27 0.053 28. BD ( 1) C 18 - C 19 /701. BD*( 1) C 17 - H 24 2.59 1.13 0.048 28. BD ( 1) C 18 - C 19 /703. BD*( 1) C 18 - H 23 0.97 1.13 0.030 28. BD ( 1) C 18 - C 19 /704. BD*( 1) C 19 - C 20 2.88 1.27 0.054 28. BD ( 1) C 18 - C 19 /706. BD*( 1) C 19 - H 22 0.98 1.13 0.030 28. BD ( 1) C 18 - C 19 /707. BD*( 1) C 20 - H 21 2.65 1.13 0.049 29. BD ( 1) C 18 - H 23 /331. RY*( 1) C 17 1.50 1.78 0.046 29. BD ( 1) C 18 - H 23 /375. RY*( 1) C 19 1.55 1.77 0.047 29. BD ( 1) C 18 - H 23 /697. BD*( 1) C 16 - C 17 3.81 1.09 0.058 29. BD ( 1) C 18 - H 23 /699. BD*( 1) C 17 - C 18 0.63 1.09 0.023 29. BD ( 1) C 18 - H 23 /702. BD*( 1) C 18 - C 19 0.58 1.09 0.022 29. BD ( 1) C 18 - H 23 /704. BD*( 1) C 19 - C 20 3.78 1.09 0.057 30. BD ( 1) C 19 - C 20 /287. RY*( 1) C 15 1.20 1.94 0.043 30. BD ( 1) C 19 - C 20 /288. RY*( 2) C 15 1.58 1.87 0.049 30. BD ( 1) C 19 - C 20 /353. RY*( 1) C 18 1.17 1.97 0.043 30. BD ( 1) C 19 - C 20 /354. RY*( 2) C 18 1.32 2.03 0.046 30. BD ( 1) C 19 - C 20 /677. BD*( 1) C 1 - C 15 3.58 1.09 0.056 30. BD ( 1) C 19 - C 20 /696. BD*( 1) C 15 - C 20 3.90 1.27 0.063 30. BD ( 1) C 19 - C 20 /702. BD*( 1) C 18 - C 19 2.79 1.27 0.053 30. BD ( 1) C 19 - C 20 /703. BD*( 1) C 18 - H 23 2.46 1.13 0.047 30. BD ( 1) C 19 - C 20 /706. BD*( 1) C 19 - H 22 0.97 1.13 0.030 30. BD ( 1) C 19 - C 20 /707. BD*( 1) C 20 - H 21 1.06 1.13 0.031 31. BD ( 2) C 19 - C 20 /289. RY*( 3) C 15 0.71 1.03 0.026 31. BD ( 2) C 19 - C 20 /355. RY*( 3) C 18 1.11 0.66 0.026 31. BD ( 2) C 19 - C 20 /695. BD*( 2) C 15 - C 16 20.75 0.29 0.070 31. BD ( 2) C 19 - C 20 /700. BD*( 2) C 17 - C 18 19.94 0.28 0.067 32. BD ( 1) C 19 - H 22 /353. RY*( 1) C 18 1.39 1.79 0.045 32. BD ( 1) C 19 - H 22 /397. RY*( 1) C 20 1.62 1.95 0.050 32. BD ( 1) C 19 - H 22 /402. RY*( 6) C 20 0.53 2.91 0.035 32. BD ( 1) C 19 - H 22 /696. BD*( 1) C 15 - C 20 4.24 1.08 0.061 32. BD ( 1) C 19 - H 22 /699. BD*( 1) C 17 - C 18 3.66 1.09 0.056 32. BD ( 1) C 19 - H 22 /702. BD*( 1) C 18 - C 19 0.55 1.09 0.022 32. BD ( 1) C 19 - H 22 /704. BD*( 1) C 19 - C 20 0.61 1.09 0.023 32. BD ( 1) C 19 - H 22 /707. BD*( 1) C 20 - H 21 0.53 0.95 0.020 33. BD ( 1) C 20 - H 21 /287. RY*( 1) C 15 1.66 1.75 0.048 33. BD ( 1) C 20 - H 21 /375. RY*( 1) C 19 1.08 1.77 0.039 33. BD ( 1) C 20 - H 21 /694. BD*( 1) C 15 - C 16 4.64 1.09 0.063 33. BD ( 1) C 20 - H 21 /696. BD*( 1) C 15 - C 20 0.88 1.08 0.028 33. BD ( 1) C 20 - H 21 /702. BD*( 1) C 18 - C 19 3.75 1.09 0.057 33. BD ( 1) C 20 - H 21 /704. BD*( 1) C 19 - C 20 0.71 1.09 0.025 33. BD ( 1) C 20 - H 21 /706. BD*( 1) C 19 - H 22 0.53 0.95 0.020 34. BD ( 1) C 26 - C 27 / 81. RY*( 1) C 1 1.23 1.63 0.040 34. BD ( 1) C 26 - C 27 /489. RY*( 2) C 28 1.35 1.75 0.043 34. BD ( 1) C 26 - C 27 /676. BD*( 1) C 1 - C 4 2.20 0.99 0.042 34. BD ( 1) C 26 - C 27 /678. BD*( 1) C 1 - C 26 0.92 0.97 0.027 34. BD ( 1) C 26 - C 27 /709. BD*( 1) C 26 - H 43 0.59 1.01 0.022 34. BD ( 1) C 26 - C 27 /710. BD*( 1) C 26 - H 44 0.63 1.01 0.023 34. BD ( 1) C 26 - C 27 /711. BD*( 1) C 27 - C 28 0.93 0.99 0.027 34. BD ( 1) C 26 - C 27 /712. BD*( 1) C 27 - H 41 0.64 1.01 0.023 34. BD ( 1) C 26 - C 27 /713. BD*( 1) C 27 - H 42 0.62 1.01 0.022 34. BD ( 1) C 26 - C 27 /714. BD*( 1) C 28 - C 29 2.29 0.97 0.042 35. BD ( 1) C 26 - H 43 /677. BD*( 1) C 1 - C 15 3.64 0.88 0.051 35. BD ( 1) C 26 - H 43 /712. BD*( 1) C 27 - H 41 2.89 0.90 0.046 36. BD ( 1) C 26 - H 44 /466. RY*( 1) C 27 0.91 1.34 0.031 36. BD ( 1) C 26 - H 44 /675. BD*( 1) C 1 - O 2 4.91 0.76 0.055 36. BD ( 1) C 26 - H 44 /713. BD*( 1) C 27 - H 42 2.83 0.90 0.045 37. BD ( 1) C 27 - C 28 /445. RY*( 2) C 26 0.92 1.51 0.033 37. BD ( 1) C 27 - C 28 /510. RY*( 1) C 29 1.22 1.40 0.037 37. BD ( 1) C 27 - C 28 /547. RY*( 1) O 33 0.56 1.58 0.027 37. BD ( 1) C 27 - C 28 /678. BD*( 1) C 1 - C 26 1.72 0.99 0.037 37. BD ( 1) C 27 - C 28 /708. BD*( 1) C 26 - C 27 1.16 1.02 0.031 37. BD ( 1) C 27 - C 28 /714. BD*( 1) C 28 - C 29 0.73 1.00 0.024 37. BD ( 1) C 27 - C 28 /717. BD*( 1) C 29 - H 30 1.42 1.03 0.034 37. BD ( 1) C 27 - C 28 /720. BD*( 1) O 33 - C 34 1.07 0.91 0.028 37. BD ( 1) C 27 - C 28 /724. BD*( 1) C 35 - O 36 2.01 0.91 0.038 38. BD ( 1) C 27 - H 41 /444. RY*( 1) C 26 0.71 1.34 0.028 38. BD ( 1) C 27 - H 41 /490. RY*( 3) C 28 0.51 1.64 0.026 38. BD ( 1) C 27 - H 41 /709. BD*( 1) C 26 - H 43 2.92 0.89 0.046 38. BD ( 1) C 27 - H 41 /715. BD*( 1) C 28 - O 33 5.72 0.75 0.059 39. BD ( 1) C 27 - H 42 /445. RY*( 2) C 26 0.51 1.37 0.024 39. BD ( 1) C 27 - H 42 /710. BD*( 1) C 26 - H 44 2.88 0.90 0.045 39. BD ( 1) C 27 - H 42 /716. BD*( 1) C 28 - O 36 5.45 0.76 0.058 40. BD ( 1) C 28 - C 29 /467. RY*( 2) C 27 1.46 1.51 0.042 40. BD ( 1) C 28 - C 29 /547. RY*( 1) O 33 0.62 1.59 0.028 40. BD ( 1) C 28 - C 29 /613. RY*( 1) O 36 0.56 1.49 0.026 40. BD ( 1) C 28 - C 29 /708. BD*( 1) C 26 - C 27 2.30 1.03 0.043 40. BD ( 1) C 28 - C 29 /711. BD*( 1) C 27 - C 28 0.97 1.02 0.028 40. BD ( 1) C 28 - C 29 /719. BD*( 1) C 29 - H 32 0.50 1.03 0.020 40. BD ( 1) C 28 - C 29 /720. BD*( 1) O 33 - C 34 1.14 0.92 0.029 41. BD ( 1) C 28 - O 33 /569. RY*( 1) C 34 0.80 1.65 0.032 41. BD ( 1) C 28 - O 33 /571. RY*( 3) C 34 0.54 2.07 0.030 41. BD ( 1) C 28 - O 33 /712. BD*( 1) C 27 - H 41 1.16 1.22 0.034 41. BD ( 1) C 28 - O 33 /716. BD*( 1) C 28 - O 36 0.65 1.09 0.024 41. BD ( 1) C 28 - O 33 /718. BD*( 1) C 29 - H 31 1.17 1.22 0.034 41. BD ( 1) C 28 - O 33 /723. BD*( 1) C 34 - H 40 0.59 1.20 0.024 42. BD ( 1) C 28 - O 36 /488. RY*( 1) C 28 0.61 1.70 0.029 42. BD ( 1) C 28 - O 36 /591. RY*( 1) C 35 0.80 1.67 0.033 42. BD ( 1) C 28 - O 36 /592. RY*( 2) C 35 0.80 1.89 0.035 42. BD ( 1) C 28 - O 36 /713. BD*( 1) C 27 - H 42 1.18 1.24 0.034 42. BD ( 1) C 28 - O 36 /715. BD*( 1) C 28 - O 33 0.76 1.09 0.026 42. BD ( 1) C 28 - O 36 /719. BD*( 1) C 29 - H 32 1.04 1.23 0.032 42. BD ( 1) C 28 - O 36 /725. BD*( 1) C 35 - H 37 0.86 1.21 0.029 43. BD ( 1) C 29 - H 30 /489. RY*( 2) C 28 0.92 1.65 0.035 43. BD ( 1) C 29 - H 30 /711. BD*( 1) C 27 - C 28 3.51 0.89 0.050 43. BD ( 1) C 29 - H 30 /716. BD*( 1) C 28 - O 36 0.60 0.77 0.020 44. BD ( 1) C 29 - H 31 /715. BD*( 1) C 28 - O 33 5.07 0.76 0.056 45. BD ( 1) C 29 - H 32 /489. RY*( 2) C 28 0.66 1.65 0.029 45. BD ( 1) C 29 - H 32 /716. BD*( 1) C 28 - O 36 5.34 0.77 0.058 46. BD ( 1) O 33 - C 34 /488. RY*( 1) C 28 2.12 1.67 0.053 46. BD ( 1) O 33 - C 34 /711. BD*( 1) C 27 - C 28 0.93 1.19 0.030 46. BD ( 1) O 33 - C 34 /714. BD*( 1) C 28 - C 29 0.71 1.17 0.026 46. BD ( 1) O 33 - C 34 /716. BD*( 1) C 28 - O 36 1.87 1.07 0.041 46. BD ( 1) O 33 - C 34 /724. BD*( 1) C 35 - O 36 1.08 1.08 0.031 46. BD ( 1) O 33 - C 34 /725. BD*( 1) C 35 - H 37 0.92 1.18 0.029 47. BD ( 1) C 34 - C 35 /613. RY*( 1) O 36 0.53 1.49 0.025 47. BD ( 1) C 34 - C 35 /711. BD*( 1) C 27 - C 28 0.57 1.02 0.022 48. BD ( 1) C 34 - H 39 /547. RY*( 1) O 33 0.86 1.48 0.032 48. BD ( 1) C 34 - H 39 /715. BD*( 1) C 28 - O 33 1.06 0.78 0.026 48. BD ( 1) C 34 - H 39 /725. BD*( 1) C 35 - H 37 0.60 0.91 0.021 48. BD ( 1) C 34 - H 39 /726. BD*( 1) C 35 - H 38 1.99 0.89 0.038 49. BD ( 1) C 34 - H 40 /715. BD*( 1) C 28 - O 33 2.09 0.79 0.037 49. BD ( 1) C 34 - H 40 /724. BD*( 1) C 35 - O 36 1.49 0.81 0.031 49. BD ( 1) C 34 - H 40 /726. BD*( 1) C 35 - H 38 0.61 0.90 0.021 50. BD ( 1) C 35 - O 36 /488. RY*( 1) C 28 2.34 1.68 0.056 50. BD ( 1) C 35 - O 36 /711. BD*( 1) C 27 - C 28 1.73 1.19 0.041 50. BD ( 1) C 35 - O 36 /715. BD*( 1) C 28 - O 33 1.83 1.06 0.040 50. BD ( 1) C 35 - O 36 /720. BD*( 1) O 33 - C 34 1.18 1.09 0.032 50. BD ( 1) C 35 - O 36 /723. BD*( 1) C 34 - H 40 0.98 1.18 0.030 51. BD ( 1) C 35 - H 37 /614. RY*( 2) O 36 0.65 1.44 0.027 51. BD ( 1) C 35 - H 37 /716. BD*( 1) C 28 - O 36 2.50 0.80 0.040 51. BD ( 1) C 35 - H 37 /720. BD*( 1) O 33 - C 34 1.46 0.82 0.031 51. BD ( 1) C 35 - H 37 /722. BD*( 1) C 34 - H 39 0.62 0.91 0.021 52. BD ( 1) C 35 - H 38 /613. RY*( 1) O 36 0.72 1.39 0.028 52. BD ( 1) C 35 - H 38 /716. BD*( 1) C 28 - O 36 0.68 0.80 0.021 52. BD ( 1) C 35 - H 38 /722. BD*( 1) C 34 - H 39 1.92 0.90 0.037 52. BD ( 1) C 35 - H 38 /723. BD*( 1) C 34 - H 40 0.56 0.91 0.020 53. CR ( 1) C 1 /130. RY*( 1) C 4 0.77 11.47 0.084 53. CR ( 1) C 1 /287. RY*( 1) C 15 0.82 11.35 0.086 53. CR ( 1) C 1 /445. RY*( 2) C 26 0.59 11.00 0.072 53. CR ( 1) C 1 /675. BD*( 1) C 1 - O 2 1.01 10.38 0.092 53. CR ( 1) C 1 /680. BD*( 1) C 4 - C 5 0.68 10.68 0.076 53. CR ( 1) C 1 /694. BD*( 1) C 15 - C 16 0.59 10.69 0.071 53. CR ( 1) C 1 /696. BD*( 1) C 15 - C 20 0.55 10.69 0.069 54. CR ( 1) O 2 / 81. RY*( 1) C 1 2.00 19.94 0.179 54. CR ( 1) O 2 /126. RY*( 2) H 3 0.59 21.09 0.100 55. CR ( 1) C 4 / 82. RY*( 2) C 1 0.88 11.25 0.089 55. CR ( 1) C 4 /153. RY*( 2) C 5 1.10 11.50 0.100 55. CR ( 1) C 4 /241. RY*( 2) C 9 1.26 11.12 0.106 55. CR ( 1) C 4 /683. BD*( 1) C 5 - C 6 0.70 10.61 0.077 55. CR ( 1) C 4 /690. BD*( 1) C 8 - C 9 0.68 10.62 0.076 56. CR ( 1) C 5 /130. RY*( 1) C 4 0.55 11.38 0.070 56. CR ( 1) C 5 /131. RY*( 2) C 4 1.44 11.12 0.113 56. CR ( 1) C 5 /175. RY*( 2) C 6 1.56 11.33 0.119 56. CR ( 1) C 5 /282. RY*( 1) H 14 0.51 11.65 0.069 56. CR ( 1) C 5 /676. BD*( 1) C 1 - C 4 0.90 10.42 0.087 56. CR ( 1) C 5 /682. BD*( 1) C 4 - C 9 0.83 10.59 0.084 56. CR ( 1) C 5 /685. BD*( 1) C 6 - C 7 0.73 10.60 0.079 57. CR ( 1) C 6 /153. RY*( 2) C 5 1.55 11.49 0.119 57. CR ( 1) C 6 /197. RY*( 2) C 7 1.53 11.36 0.118 57. CR ( 1) C 6 /680. BD*( 1) C 4 - C 5 0.86 10.60 0.086 57. CR ( 1) C 6 /688. BD*( 1) C 7 - C 8 0.69 10.60 0.077 58. CR ( 1) C 7 /175. RY*( 2) C 6 1.48 11.33 0.116 58. CR ( 1) C 7 /219. RY*( 2) C 8 1.46 11.36 0.115 58. CR ( 1) C 7 /683. BD*( 1) C 5 - C 6 0.75 10.60 0.080 58. CR ( 1) C 7 /690. BD*( 1) C 8 - C 9 0.72 10.61 0.078 59. CR ( 1) C 8 /197. RY*( 2) C 7 1.47 11.35 0.115 59. CR ( 1) C 8 /241. RY*( 2) C 9 1.28 11.12 0.107 59. CR ( 1) C 8 /682. BD*( 1) C 4 - C 9 0.85 10.59 0.085 59. CR ( 1) C 8 /685. BD*( 1) C 6 - C 7 0.68 10.61 0.076 60. CR ( 1) C 9 /130. RY*( 1) C 4 0.52 11.38 0.069 60. CR ( 1) C 9 /131. RY*( 2) C 4 1.52 11.12 0.116 60. CR ( 1) C 9 /219. RY*( 2) C 8 1.56 11.35 0.119 60. CR ( 1) C 9 /262. RY*( 1) H 10 0.55 11.74 0.072 60. CR ( 1) C 9 /676. BD*( 1) C 1 - C 4 0.74 10.42 0.079 60. CR ( 1) C 9 /680. BD*( 1) C 4 - C 5 0.88 10.59 0.087 60. CR ( 1) C 9 /688. BD*( 1) C 7 - C 8 0.75 10.59 0.080 61. CR ( 1) C 15 / 85. RY*( 5) C 1 1.44 11.58 0.115 61. CR ( 1) C 15 /310. RY*( 2) C 16 1.31 11.16 0.108 61. CR ( 1) C 15 /398. RY*( 2) C 20 1.08 11.33 0.099 61. CR ( 1) C 15 /697. BD*( 1) C 16 - C 17 0.69 10.61 0.076 61. CR ( 1) C 15 /704. BD*( 1) C 19 - C 20 0.68 10.61 0.076 62. CR ( 1) C 16 /288. RY*( 2) C 15 1.47 11.20 0.115 62. CR ( 1) C 16 /332. RY*( 2) C 17 1.49 11.33 0.116 62. CR ( 1) C 16 /439. RY*( 1) H 25 0.55 11.70 0.072 62. CR ( 1) C 16 /677. BD*( 1) C 1 - C 15 0.86 10.41 0.086 62. CR ( 1) C 16 /696. BD*( 1) C 15 - C 20 0.88 10.59 0.087 62. CR ( 1) C 16 /699. BD*( 1) C 17 - C 18 0.75 10.60 0.080 63. CR ( 1) C 17 /310. RY*( 2) C 16 1.39 11.15 0.111 63. CR ( 1) C 17 /354. RY*( 2) C 18 1.52 11.36 0.117 63. CR ( 1) C 17 /694. BD*( 1) C 15 - C 16 0.84 10.60 0.085 63. CR ( 1) C 17 /702. BD*( 1) C 18 - C 19 0.70 10.60 0.077 64. CR ( 1) C 18 /332. RY*( 2) C 17 1.52 11.34 0.117 64. CR ( 1) C 18 /376. RY*( 2) C 19 1.41 11.32 0.113 64. CR ( 1) C 18 /697. BD*( 1) C 16 - C 17 0.73 10.60 0.079 64. CR ( 1) C 18 /704. BD*( 1) C 19 - C 20 0.73 10.60 0.079 65. CR ( 1) C 19 /354. RY*( 2) C 18 1.46 11.36 0.115 65. CR ( 1) C 19 /398. RY*( 2) C 20 1.53 11.32 0.118 65. CR ( 1) C 19 /696. BD*( 1) C 15 - C 20 0.88 10.60 0.087 65. CR ( 1) C 19 /699. BD*( 1) C 17 - C 18 0.68 10.61 0.076 66. CR ( 1) C 20 /287. RY*( 1) C 15 0.67 11.26 0.078 66. CR ( 1) C 20 /288. RY*( 2) C 15 1.73 11.20 0.125 66. CR ( 1) C 20 /376. RY*( 2) C 19 1.64 11.32 0.122 66. CR ( 1) C 20 /677. BD*( 1) C 1 - C 15 0.77 10.42 0.081 66. CR ( 1) C 20 /694. BD*( 1) C 15 - C 16 0.85 10.60 0.085 66. CR ( 1) C 20 /702. BD*( 1) C 18 - C 19 0.74 10.60 0.079 67. CR ( 1) C 26 / 82. RY*( 2) C 1 0.68 11.23 0.078 67. CR ( 1) C 26 / 83. RY*( 3) C 1 0.50 11.25 0.067 67. CR ( 1) C 26 /467. RY*( 2) C 27 0.64 10.90 0.075 67. CR ( 1) C 26 /665. RY*( 1) H 43 0.61 11.59 0.075 68. CR ( 1) C 27 /446. RY*( 3) C 26 0.50 10.88 0.066 68. CR ( 1) C 27 /490. RY*( 3) C 28 1.61 11.17 0.120 68. CR ( 1) C 27 /655. RY*( 1) H 41 0.58 11.49 0.073 68. CR ( 1) C 27 /660. RY*( 1) H 42 0.56 11.42 0.071 69. CR ( 1) C 28 /512. RY*( 3) C 29 0.76 10.90 0.081 69. CR ( 1) C 28 /715. BD*( 1) C 28 - O 33 0.70 10.42 0.077 69. CR ( 1) C 28 /716. BD*( 1) C 28 - O 36 0.62 10.43 0.073 69. CR ( 1) C 28 /720. BD*( 1) O 33 - C 34 0.78 10.45 0.081 69. CR ( 1) C 28 /724. BD*( 1) C 35 - O 36 0.83 10.45 0.083 70. CR ( 1) C 29 /489. RY*( 2) C 28 1.49 11.16 0.115 70. CR ( 1) C 29 /490. RY*( 3) C 28 0.52 11.17 0.068 70. CR ( 1) C 29 /532. RY*( 1) H 30 0.56 11.16 0.071 70. CR ( 1) C 29 /537. RY*( 1) H 31 0.50 11.02 0.066 70. CR ( 1) C 29 /542. RY*( 1) H 32 0.50 11.03 0.066 71. CR ( 1) O 33 /488. RY*( 1) C 28 1.84 19.80 0.171 71. CR ( 1) O 33 /489. RY*( 2) C 28 1.09 20.07 0.132 71. CR ( 1) O 33 /569. RY*( 1) C 34 1.35 19.76 0.146 72. CR ( 1) C 34 /595. RY*( 5) C 35 0.54 11.44 0.070 72. CR ( 1) C 34 /715. BD*( 1) C 28 - O 33 0.98 10.36 0.092 72. CR ( 1) C 34 /720. BD*( 1) O 33 - C 34 0.98 10.39 0.090 73. CR ( 1) C 35 /716. BD*( 1) C 28 - O 36 1.06 10.38 0.095 73. CR ( 1) C 35 /724. BD*( 1) C 35 - O 36 0.93 10.39 0.088 74. CR ( 1) O 36 /488. RY*( 1) C 28 2.50 19.80 0.199 74. CR ( 1) O 36 /591. RY*( 1) C 35 1.35 19.76 0.146 75. LP ( 1) O 2 / 81. RY*( 1) C 1 2.54 1.65 0.058 75. LP ( 1) O 2 /126. RY*( 2) H 3 0.58 2.79 0.036 75. LP ( 1) O 2 /676. BD*( 1) C 1 - C 4 1.54 1.01 0.035 75. LP ( 1) O 2 /677. BD*( 1) C 1 - C 15 0.89 1.01 0.027 75. LP ( 1) O 2 /678. BD*( 1) C 1 - C 26 1.29 0.99 0.032 75. LP ( 1) O 2 /696. BD*( 1) C 15 - C 20 0.51 1.19 0.022 76. LP ( 2) O 2 /125. RY*( 1) H 3 1.09 2.36 0.046 76. LP ( 2) O 2 /676. BD*( 1) C 1 - C 4 5.21 0.70 0.054 76. LP ( 2) O 2 /678. BD*( 1) C 1 - C 26 5.68 0.68 0.055 76. LP ( 2) O 2 /681. BD*( 2) C 4 - C 5 0.77 0.34 0.016 76. LP ( 2) O 2 /710. BD*( 1) C 26 - H 44 0.92 0.72 0.023 77. LP ( 1) O 33 /488. RY*( 1) C 28 2.90 1.45 0.058 77. LP ( 1) O 33 /489. RY*( 2) C 28 1.33 1.72 0.043 77. LP ( 1) O 33 /569. RY*( 1) C 34 2.36 1.40 0.052 77. LP ( 1) O 33 /570. RY*( 2) C 34 0.58 1.63 0.028 77. LP ( 1) O 33 /716. BD*( 1) C 28 - O 36 3.91 0.84 0.052 77. LP ( 1) O 33 /721. BD*( 1) C 34 - C 35 1.92 0.92 0.038 77. LP ( 1) O 33 /723. BD*( 1) C 34 - H 40 1.39 0.95 0.033 78. LP ( 2) O 33 /570. RY*( 2) C 34 0.67 1.36 0.027 78. LP ( 2) O 33 /571. RY*( 3) C 34 0.51 1.55 0.026 78. LP ( 2) O 33 /711. BD*( 1) C 27 - C 28 4.58 0.69 0.051 78. LP ( 2) O 33 /712. BD*( 1) C 27 - H 41 0.59 0.71 0.019 78. LP ( 2) O 33 /714. BD*( 1) C 28 - C 29 5.22 0.67 0.053 78. LP ( 2) O 33 /718. BD*( 1) C 29 - H 31 0.84 0.70 0.022 78. LP ( 2) O 33 /721. BD*( 1) C 34 - C 35 0.70 0.65 0.019 78. LP ( 2) O 33 /722. BD*( 1) C 34 - H 39 7.62 0.68 0.065 78. LP ( 2) O 33 /723. BD*( 1) C 34 - H 40 2.97 0.68 0.041 79. LP ( 1) O 36 /488. RY*( 1) C 28 3.91 1.45 0.068 79. LP ( 1) O 36 /490. RY*( 3) C 28 0.75 1.73 0.033 79. LP ( 1) O 36 /591. RY*( 1) C 35 2.13 1.42 0.050 79. LP ( 1) O 36 /592. RY*( 2) C 35 0.69 1.64 0.030 79. LP ( 1) O 36 /711. BD*( 1) C 27 - C 28 0.51 0.97 0.020 79. LP ( 1) O 36 /714. BD*( 1) C 28 - C 29 0.68 0.95 0.023 79. LP ( 1) O 36 /715. BD*( 1) C 28 - O 33 2.60 0.84 0.042 79. LP ( 1) O 36 /721. BD*( 1) C 34 - C 35 1.11 0.93 0.029 79. LP ( 1) O 36 /725. BD*( 1) C 35 - H 37 2.13 0.96 0.041 80. LP ( 2) O 36 /711. BD*( 1) C 27 - C 28 1.97 0.69 0.033 80. LP ( 2) O 36 /714. BD*( 1) C 28 - C 29 6.60 0.68 0.060 80. LP ( 2) O 36 /715. BD*( 1) C 28 - O 33 3.94 0.57 0.042 80. LP ( 2) O 36 /719. BD*( 1) C 29 - H 32 0.91 0.71 0.023 80. LP ( 2) O 36 /721. BD*( 1) C 34 - C 35 2.48 0.66 0.037 80. LP ( 2) O 36 /725. BD*( 1) C 35 - H 37 0.83 0.69 0.022 80. LP ( 2) O 36 /726. BD*( 1) C 35 - H 38 7.73 0.68 0.065 681. BD*( 2) C 4 - C 5 /154. RY*( 3) C 5 2.12 0.64 0.079 681. BD*( 2) C 4 - C 5 /675. BD*( 1) C 1 - O 2 1.89 0.23 0.043 681. BD*( 2) C 4 - C 5 /677. BD*( 1) C 1 - C 15 1.30 0.36 0.044 686. BD*( 2) C 6 - C 7 /176. RY*( 3) C 6 1.67 0.41 0.058 686. BD*( 2) C 6 - C 7 /198. RY*( 3) C 7 2.44 0.38 0.067 691. BD*( 2) C 8 - C 9 /220. RY*( 3) C 8 2.12 0.40 0.066 695. BD*( 2) C 15 - C 16 /289. RY*( 3) C 15 0.65 0.74 0.048 695. BD*( 2) C 15 - C 16 /311. RY*( 3) C 16 2.16 0.64 0.081 695. BD*( 2) C 15 - C 16 /399. RY*( 3) C 20 0.51 0.76 0.043 695. BD*( 2) C 15 - C 16 /676. BD*( 1) C 1 - C 4 0.95 0.35 0.037 695. BD*( 2) C 15 - C 16 /678. BD*( 1) C 1 - C 26 1.20 0.33 0.041 700. BD*( 2) C 17 - C 18 /333. RY*( 3) C 17 1.80 0.41 0.060 700. BD*( 2) C 17 - C 18 /355. RY*( 3) C 18 2.44 0.38 0.066 705. BD*( 2) C 19 - C 20 /377. RY*( 3) C 19 2.23 0.41 0.067 705. BD*( 2) C 19 - C 20 /401. RY*( 5) C 20 0.84 1.66 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C19H22O3) 1. BD ( 1) C 1 - O 2 1.98782 -0.82061 696(v),680(v),710(v),681(v) 288(v),81(g) 2. BD ( 1) C 1 - C 4 1.96472 -0.61127 690(v),683(v),680(g),694(v) 695(v),708(v),682(g),240(v) 677(g),152(v),446(v),289(v) 678(g),288(v) 3. BD ( 1) C 1 - C 15 1.95883 -0.60847 704(v),681(v),697(v),694(g) 309(v),679(v),696(g),709(v) 680(v),397(v),676(g),678(g) 444(v),132(v),104(v),305(g) 131(v) 4. BD ( 1) C 1 - C 26 1.96864 -0.59857 682(v),695(v),131(v),677(g) 711(v),694(v),708(g),676(g) 468(v),103(v),288(v),289(v) 5. BD ( 1) O 2 - H 3 1.98701 -0.71566 677(v),81(v) 6. BD ( 1) C 4 - C 5 1.97245 -0.69760 682(g),683(g),693(v),687(v) 676(g),174(v),175(v),684(g) 240(v),82(v),675(v),446(r) 81(v),677(v) 7. BD ( 2) C 4 - C 5 1.67047 -0.25265 686(v),691(v),675(v),677(v) 176(v),242(v) 8. BD ( 1) C 4 - C 9 1.97066 -0.68692 680(g),690(g),684(v),692(v) 81(v),676(g),678(v),219(v) 218(v),693(g),152(v),153(v) 9. BD ( 1) C 5 - C 6 1.97704 -0.69475 676(v),680(g),685(g),689(v) 130(v),197(v),196(v),684(g) 687(g),131(v),133(v) 10. BD ( 1) C 5 - H 14 1.97699 -0.51629 682(v),685(v),130(v),174(v) 680(g),137(v),683(g),687(v) 11. BD ( 1) C 6 - C 7 1.97884 -0.69918 683(g),688(g),692(v),684(v) 153(v),218(v),219(v),152(v) 687(g),689(g) 12. BD ( 2) C 6 - C 7 1.67459 -0.25163 681(v),691(v),220(v),156(v) 13. BD ( 1) C 6 - H 13 1.97911 -0.51512 680(v),688(v),152(v),196(v) 685(g),683(g),684(v) 14. BD ( 1) C 7 - C 8 1.97874 -0.69488 690(g),685(g),687(v),693(v) 241(v),175(v),174(v),240(v) 689(g),692(g) 15. BD ( 1) C 7 - H 12 1.97940 -0.51589 683(v),690(v),174(v),218(v) 685(g),688(g) 16. BD ( 1) C 8 - C 9 1.97761 -0.69690 682(g),676(v),688(g),689(v) 130(v),197(v),196(v),693(g) 692(g),131(v) 17. BD ( 2) C 8 - C 9 1.66612 -0.24911 681(v),686(v),198(v) 18. BD ( 1) C 8 - H 11 1.97915 -0.51327 682(v),685(v),240(v),196(v) 690(g),688(g),693(v) 19. BD ( 1) C 9 - H 10 1.97702 -0.50655 680(v),688(v),130(v),218(v) 682(g),690(g),692(v) 20. BD ( 1) C 15 - C 16 1.97089 -0.68812 696(g),697(g),707(v),701(v) 677(g),81(v),331(v),332(v) 698(g),85(v),397(v),676(v) 678(v),398(v) 21. BD ( 2) C 15 - C 16 1.65640 -0.24285 700(v),705(v),678(v),676(v) 333(v),399(v) 22. BD ( 1) C 15 - C 20 1.97042 -0.68718 694(g),704(g),698(v),706(v) 81(v),677(g),675(v),376(v) 375(v),309(v),707(g) 23. BD ( 1) C 16 - C 17 1.97653 -0.68652 677(v),694(g),699(g),703(v) 287(v),354(v),353(v),698(g) 701(g),290(v),288(v) 24. BD ( 1) C 16 - H 25 1.97648 -0.49983 696(v),699(v),287(v),331(v) 694(g),697(g),701(v) 25. BD ( 1) C 17 - C 18 1.97890 -0.69197 697(g),702(g),706(v),698(v) 310(v),376(v),375(v),703(g) 701(g),309(v) 26. BD ( 2) C 17 - C 18 1.67355 -0.24504 705(v),695(v),377(v),313(v) 27. BD ( 1) C 17 - H 24 1.97903 -0.50780 694(v),702(v),309(v),353(v) 314(v),699(g),697(g) 28. BD ( 1) C 18 - C 19 1.97853 -0.69013 704(g),699(g),707(v),701(v) 398(v),331(v),332(v),397(v) 706(g),703(g) 29. BD ( 1) C 18 - H 23 1.97946 -0.51024 697(v),704(v),375(v),331(v) 699(g),702(g) 30. BD ( 1) C 19 - C 20 1.97707 -0.69187 696(g),677(v),702(g),703(v) 288(v),354(v),287(v),353(v) 707(g),706(g) 31. BD ( 2) C 19 - C 20 1.67406 -0.24549 695(v),700(v),355(v),289(v) 32. BD ( 1) C 19 - H 22 1.97923 -0.50937 696(v),699(v),397(v),353(v) 704(g),702(g),402(v),707(v) 33. BD ( 1) C 20 - H 21 1.97799 -0.50880 694(v),702(v),287(v),375(v) 696(g),704(g),706(v) 34. BD ( 1) C 26 - C 27 1.97917 -0.59870 714(v),676(v),489(v),81(v) 711(g),678(g),712(g),710(g) 713(g),709(g) 35. BD ( 1) C 26 - H 43 1.97446 -0.48694 677(v),712(v) 36. BD ( 1) C 26 - H 44 1.97225 -0.48992 675(v),713(v),466(v) 37. BD ( 1) C 27 - C 28 1.97529 -0.62119 724(v),678(v),717(v),510(v) 708(g),720(v),445(v),714(g) 547(v) 38. BD ( 1) C 27 - H 41 1.96850 -0.48123 715(v),709(v),444(v),490(v) 39. BD ( 1) C 27 - H 42 1.96971 -0.47996 716(v),710(v),445(v) 40. BD ( 1) C 28 - C 29 1.98331 -0.62751 708(v),467(v),720(v),711(g) 547(v),613(v),719(g) 41. BD ( 1) C 28 - O 33 1.98690 -0.81105 718(v),712(v),569(v),716(g) 723(v),571(v) 42. BD ( 1) C 28 - O 36 1.98653 -0.82432 713(v),719(v),725(v),591(v) 592(v),715(g),488(g) 43. BD ( 1) C 29 - H 30 1.98500 -0.49867 711(v),489(v),716(v) 44. BD ( 1) C 29 - H 31 1.98147 -0.49744 715(v) 45. BD ( 1) C 29 - H 32 1.98065 -0.49685 716(v),489(v) 46. BD ( 1) O 33 - C 34 1.98435 -0.79603 488(v),716(v),724(v),711(v) 725(v),714(v) 47. BD ( 1) C 34 - C 35 1.99227 -0.63119 711(r),613(v) 48. BD ( 1) C 34 - H 39 1.98806 -0.51963 726(v),715(v),547(v),725(v) 49. BD ( 1) C 34 - H 40 1.98475 -0.52431 715(v),724(v),726(v) 50. BD ( 1) C 35 - O 36 1.98420 -0.79798 488(v),715(v),711(v),720(v) 723(v) 51. BD ( 1) C 35 - H 37 1.98395 -0.52815 716(v),720(v),614(v),722(v) 52. BD ( 1) C 35 - H 38 1.98849 -0.52313 722(v),613(v),716(v),723(v) 53. CR ( 1) C 1 1.99890 -10.11033 675(g),287(v),130(v),680(v) 694(v),445(v),696(v) 54. CR ( 1) O 2 1.99978 -18.91091 81(v),126(v) 55. CR ( 1) C 4 1.99894 -10.03469 241(v),153(v),82(v),683(v) 690(v) 56. CR ( 1) C 5 1.99903 -10.02629 175(v),131(v),676(v),682(v) 685(v),130(v),282(v) 57. CR ( 1) C 6 1.99915 -10.02979 153(v),197(v),680(v),688(v) 58. CR ( 1) C 7 1.99915 -10.02862 175(v),219(v),683(v),690(v) 59. CR ( 1) C 8 1.99915 -10.02837 197(v),241(v),682(v),685(v) 60. CR ( 1) C 9 1.99903 -10.02213 219(v),131(v),680(v),688(v) 676(v),262(v),130(v) 61. CR ( 1) C 15 1.99892 -10.02940 85(v),310(v),398(v),697(v) 704(v) 62. CR ( 1) C 16 1.99901 -10.01517 332(v),288(v),696(v),677(v) 699(v),439(v) 63. CR ( 1) C 17 1.99915 -10.02299 354(v),310(v),694(v),702(v) 64. CR ( 1) C 18 1.99915 -10.02243 332(v),376(v),697(v),704(v) 65. CR ( 1) C 19 1.99915 -10.02393 398(v),354(v),696(v),699(v) 66. CR ( 1) C 20 1.99902 -10.01967 288(v),376(v),694(v),677(v) 702(v),287(v) 67. CR ( 1) C 26 1.99919 -10.02262 82(v),467(v),665(v),83(v) 68. CR ( 1) C 27 1.99909 -10.01457 490(v),655(v),660(v),446(v) 69. CR ( 1) C 28 1.99914 -10.15696 724(v),720(v),512(v),715(g) 716(g) 70. CR ( 1) C 29 1.99920 -10.01241 489(v),532(v),490(v),542(v) 537(v) 71. CR ( 1) O 33 1.99974 -18.92043 488(v),569(v),489(v) 72. CR ( 1) C 34 1.99922 -10.10033 715(v),720(g),595(v) 73. CR ( 1) C 35 1.99922 -10.10141 716(v),724(g) 74. CR ( 1) O 36 1.99974 -18.92143 488(v),591(v) 75. LP ( 1) O 2 1.97742 -0.61569 81(v),676(v),678(v),677(v) 126(v),696(r) 76. LP ( 2) O 2 1.95620 -0.30566 678(v),676(v),125(v),710(r) 681(r) 77. LP ( 1) O 33 1.96061 -0.56860 716(v),488(v),569(v),721(v) 723(v),489(v),570(v) 78. LP ( 2) O 33 1.92596 -0.29824 722(v),714(v),711(v),723(v) 718(r),721(v),570(v),712(r) 571(v) 79. LP ( 1) O 36 1.96106 -0.57664 488(v),715(v),591(v),725(v) 721(v),490(v),592(v),714(v) 711(v) 80. LP ( 2) O 36 1.91627 -0.30343 726(v),714(v),715(v),721(v) 711(v),719(r),725(v) 81. RY*( 1) C 1 0.01209 1.03314 82. RY*( 2) C 1 0.00374 1.21106 83. RY*( 3) C 1 0.00304 1.23052 84. RY*( 4) C 1 0.00192 2.19930 85. RY*( 5) C 1 0.00120 1.54566 86. RY*( 6) C 1 0.00108 2.05067 87. RY*( 7) C 1 0.00081 2.22583 88. RY*( 8) C 1 0.00070 2.89906 89. RY*( 9) C 1 0.00053 2.08811 90. RY*( 10) C 1 0.00052 2.09887 91. RY*( 11) C 1 0.00041 2.05962 92. RY*( 12) C 1 0.00029 2.55620 93. RY*( 13) C 1 0.00026 1.86143 94. RY*( 14) C 1 0.00018 2.03683 95. RY*( 15) C 1 0.00013 2.29117 96. RY*( 16) C 1 0.00012 3.36311 97. RY*( 17) C 1 0.00008 3.42119 98. RY*( 18) C 1 0.00005 1.73423 99. RY*( 19) C 1 0.00005 3.04691 100. RY*( 20) C 1 0.00003 5.37279 101. RY*( 21) C 1 0.00002 12.64077 102. RY*( 22) C 1 0.00003 4.90884 103. RY*( 1) O 2 0.00266 0.75677 104. RY*( 2) O 2 0.00148 1.12408 105. RY*( 3) O 2 0.00046 0.89561 106. RY*( 4) O 2 0.00037 2.19723 107. RY*( 5) O 2 0.00015 2.10085 108. RY*( 6) O 2 0.00011 2.43902 109. RY*( 7) O 2 0.00008 2.04808 110. RY*( 8) O 2 0.00006 1.88944 111. RY*( 9) O 2 0.00006 1.93442 112. RY*( 10) O 2 0.00003 1.99572 113. RY*( 11) O 2 0.00004 2.32539 114. RY*( 12) O 2 0.00001 5.26236 115. RY*( 13) O 2 0.00002 1.71037 116. RY*( 14) O 2 0.00002 2.30585 117. RY*( 15) O 2 0.00000 48.86240 118. RY*( 16) O 2 0.00000 6.16114 119. RY*( 17) O 2 0.00000 5.08306 120. RY*( 18) O 2 0.00000 5.69156 121. RY*( 19) O 2 0.00001 4.76977 122. RY*( 20) O 2 0.00000 6.87306 123. RY*( 21) O 2 0.00000 6.76735 124. RY*( 22) O 2 0.00000 6.87857 125. RY*( 1) H 3 0.00087 2.05791 126. RY*( 2) H 3 0.00072 2.17882 127. RY*( 3) H 3 0.00030 1.92761 128. RY*( 4) H 3 0.00018 1.77586 129. RY*( 5) H 3 0.00001 2.53459 130. RY*( 1) C 4 0.00787 1.35689 131. RY*( 2) C 4 0.00459 1.09741 132. RY*( 3) C 4 0.00365 0.97877 133. RY*( 4) C 4 0.00161 1.09954 134. RY*( 5) C 4 0.00116 1.25874 135. RY*( 6) C 4 0.00105 1.48058 136. RY*( 7) C 4 0.00090 1.47319 137. RY*( 8) C 4 0.00067 2.93329 138. RY*( 9) C 4 0.00058 1.31366 139. RY*( 10) C 4 0.00037 2.59709 140. RY*( 11) C 4 0.00032 2.05769 141. RY*( 12) C 4 0.00021 2.48772 142. RY*( 13) C 4 0.00021 2.61886 143. RY*( 14) C 4 0.00016 2.56250 144. RY*( 15) C 4 0.00008 3.39581 145. RY*( 16) C 4 0.00005 3.34476 146. RY*( 17) C 4 0.00004 3.70341 147. RY*( 18) C 4 0.00004 2.06766 148. RY*( 19) C 4 0.00001 3.07327 149. RY*( 20) C 4 0.00001 19.51890 150. RY*( 21) C 4 0.00001 3.11475 151. RY*( 22) C 4 0.00000 3.53028 152. RY*( 1) C 5 0.00590 1.36406 153. RY*( 2) C 5 0.00183 1.46145 154. RY*( 3) C 5 0.00132 0.67390 155. RY*( 4) C 5 0.00080 1.99559 156. RY*( 5) C 5 0.00056 1.86456 157. RY*( 6) C 5 0.00042 1.96283 158. RY*( 7) C 5 0.00024 1.33845 159. RY*( 8) C 5 0.00016 2.30673 160. RY*( 9) C 5 0.00012 2.45499 161. RY*( 10) C 5 0.00008 1.27281 162. RY*( 11) C 5 0.00006 3.12844 163. RY*( 12) C 5 0.00004 3.14500 164. RY*( 13) C 5 0.00003 2.19567 165. RY*( 14) C 5 0.00003 2.14715 166. RY*( 15) C 5 0.00003 2.63772 167. RY*( 16) C 5 0.00000 3.05340 168. RY*( 17) C 5 0.00001 1.87420 169. RY*( 18) C 5 0.00001 3.25203 170. RY*( 19) C 5 0.00000 18.20882 171. RY*( 20) C 5 0.00001 1.56095 172. RY*( 21) C 5 0.00001 2.82938 173. RY*( 22) C 5 0.00001 3.15425 174. RY*( 1) C 6 0.00672 1.24824 175. RY*( 2) C 6 0.00211 1.30546 176. RY*( 3) C 6 0.00122 0.44562 177. RY*( 4) C 6 0.00081 1.91725 178. RY*( 5) C 6 0.00049 1.94666 179. RY*( 6) C 6 0.00039 2.81039 180. RY*( 7) C 6 0.00013 2.06572 181. RY*( 8) C 6 0.00011 3.45172 182. RY*( 9) C 6 0.00006 1.41349 183. RY*( 10) C 6 0.00006 2.20472 184. RY*( 11) C 6 0.00003 2.24102 185. RY*( 12) C 6 0.00003 2.64905 186. RY*( 13) C 6 0.00002 2.69381 187. RY*( 14) C 6 0.00001 1.44887 188. RY*( 15) C 6 0.00001 1.79281 189. RY*( 16) C 6 0.00001 1.86470 190. RY*( 17) C 6 0.00000 16.39199 191. RY*( 18) C 6 0.00000 4.38160 192. RY*( 19) C 6 0.00000 2.62222 193. RY*( 20) C 6 0.00000 3.07754 194. RY*( 21) C 6 0.00001 1.53909 195. RY*( 22) C 6 0.00000 3.06549 196. RY*( 1) C 7 0.00627 1.28257 197. RY*( 2) C 7 0.00217 1.32580 198. RY*( 3) C 7 0.00122 0.40892 199. RY*( 4) C 7 0.00080 1.89230 200. RY*( 5) C 7 0.00061 1.46372 201. RY*( 6) C 7 0.00037 3.00815 202. RY*( 7) C 7 0.00013 1.45125 203. RY*( 8) C 7 0.00011 3.70831 204. RY*( 9) C 7 0.00006 2.29076 205. RY*( 10) C 7 0.00004 2.96016 206. RY*( 11) C 7 0.00003 2.12289 207. RY*( 12) C 7 0.00002 2.56299 208. RY*( 13) C 7 0.00001 2.66100 209. RY*( 14) C 7 0.00001 3.41192 210. RY*( 15) C 7 0.00000 18.68930 211. RY*( 16) C 7 0.00001 1.50116 212. RY*( 17) C 7 0.00000 1.94596 213. RY*( 18) C 7 0.00000 2.98672 214. RY*( 19) C 7 0.00000 1.59591 215. RY*( 20) C 7 0.00000 1.25683 216. RY*( 21) C 7 0.00000 2.38315 217. RY*( 22) C 7 0.00000 1.51271 218. RY*( 1) C 8 0.00651 1.25543 219. RY*( 2) C 8 0.00213 1.32701 220. RY*( 3) C 8 0.00114 0.43226 221. RY*( 4) C 8 0.00077 1.96872 222. RY*( 5) C 8 0.00047 1.93151 223. RY*( 6) C 8 0.00040 2.63864 224. RY*( 7) C 8 0.00013 2.34133 225. RY*( 8) C 8 0.00011 3.11040 226. RY*( 9) C 8 0.00007 1.85305 227. RY*( 10) C 8 0.00005 2.21697 228. RY*( 11) C 8 0.00005 1.54439 229. RY*( 12) C 8 0.00002 1.29408 230. RY*( 13) C 8 0.00003 2.74573 231. RY*( 14) C 8 0.00000 2.53365 232. RY*( 15) C 8 0.00001 2.90838 233. RY*( 16) C 8 0.00001 2.78146 234. RY*( 17) C 8 0.00000 19.05722 235. RY*( 18) C 8 0.00000 3.18155 236. RY*( 19) C 8 0.00001 1.00480 237. RY*( 20) C 8 0.00000 2.70600 238. RY*( 21) C 8 0.00000 1.81939 239. RY*( 22) C 8 0.00001 1.90691 240. RY*( 1) C 9 0.00650 1.34892 241. RY*( 2) C 9 0.00254 1.08706 242. RY*( 3) C 9 0.00108 0.81525 243. RY*( 4) C 9 0.00080 1.80449 244. RY*( 5) C 9 0.00050 2.34423 245. RY*( 6) C 9 0.00045 2.11423 246. RY*( 7) C 9 0.00029 1.60296 247. RY*( 8) C 9 0.00019 2.21400 248. RY*( 9) C 9 0.00010 2.07467 249. RY*( 10) C 9 0.00006 2.73409 250. RY*( 11) C 9 0.00005 2.69688 251. RY*( 12) C 9 0.00006 1.47032 252. RY*( 13) C 9 0.00002 2.21371 253. RY*( 14) C 9 0.00002 2.16852 254. RY*( 15) C 9 0.00002 1.08353 255. RY*( 16) C 9 0.00000 3.53049 256. RY*( 17) C 9 0.00001 2.79544 257. RY*( 18) C 9 0.00000 17.57710 258. RY*( 19) C 9 0.00001 2.83719 259. RY*( 20) C 9 0.00001 2.75714 260. RY*( 21) C 9 0.00000 3.35188 261. RY*( 22) C 9 0.00000 3.41517 262. RY*( 1) H 10 0.00065 1.72248 263. RY*( 2) H 10 0.00021 1.91237 264. RY*( 3) H 10 0.00015 1.91719 265. RY*( 4) H 10 0.00005 2.84013 266. RY*( 5) H 10 0.00005 2.41230 267. RY*( 1) H 11 0.00054 1.14196 268. RY*( 2) H 11 0.00021 1.93270 269. RY*( 3) H 11 0.00017 2.10446 270. RY*( 4) H 11 0.00005 2.62457 271. RY*( 5) H 11 0.00005 2.67590 272. RY*( 1) H 12 0.00045 1.17556 273. RY*( 2) H 12 0.00022 1.92311 274. RY*( 3) H 12 0.00017 2.11763 275. RY*( 4) H 12 0.00004 2.63463 276. RY*( 5) H 12 0.00005 2.59186 277. RY*( 1) H 13 0.00055 1.16568 278. RY*( 2) H 13 0.00021 1.92320 279. RY*( 3) H 13 0.00016 2.10276 280. RY*( 4) H 13 0.00005 2.70040 281. RY*( 5) H 13 0.00005 2.60209 282. RY*( 1) H 14 0.00063 1.62109 283. RY*( 2) H 14 0.00023 1.96993 284. RY*( 3) H 14 0.00015 1.84790 285. RY*( 4) H 14 0.00005 2.55811 286. RY*( 5) H 14 0.00005 2.78383 287. RY*( 1) C 15 0.00822 1.24398 288. RY*( 2) C 15 0.00492 1.18165 289. RY*( 3) C 15 0.00318 0.78653 290. RY*( 4) C 15 0.00214 0.97952 291. RY*( 5) C 15 0.00131 1.95948 292. RY*( 6) C 15 0.00116 1.00178 293. RY*( 7) C 15 0.00094 1.46871 294. RY*( 8) C 15 0.00074 1.11983 295. RY*( 9) C 15 0.00054 3.17944 296. RY*( 10) C 15 0.00042 2.76429 297. RY*( 11) C 15 0.00033 1.91230 298. RY*( 12) C 15 0.00028 1.74194 299. RY*( 13) C 15 0.00016 3.01747 300. RY*( 14) C 15 0.00011 2.92560 301. RY*( 15) C 15 0.00009 2.78061 302. RY*( 16) C 15 0.00010 2.82805 303. RY*( 17) C 15 0.00005 2.85501 304. RY*( 18) C 15 0.00005 4.73089 305. RY*( 19) C 15 0.00002 17.88824 306. RY*( 20) C 15 0.00003 3.05588 307. RY*( 21) C 15 0.00001 2.99647 308. RY*( 22) C 15 0.00001 3.66038 309. RY*( 1) C 16 0.00656 1.38219 310. RY*( 2) C 16 0.00258 1.13157 311. RY*( 3) C 16 0.00125 0.68994 312. RY*( 4) C 16 0.00077 2.00224 313. RY*( 5) C 16 0.00049 1.95554 314. RY*( 6) C 16 0.00040 2.53976 315. RY*( 7) C 16 0.00028 1.98134 316. RY*( 8) C 16 0.00019 2.03005 317. RY*( 9) C 16 0.00009 2.48347 318. RY*( 10) C 16 0.00004 1.94328 319. RY*( 11) C 16 0.00003 1.98506 320. RY*( 12) C 16 0.00004 3.37166 321. RY*( 13) C 16 0.00003 1.69720 322. RY*( 14) C 16 0.00001 2.46784 323. RY*( 15) C 16 0.00000 13.46231 324. RY*( 16) C 16 0.00001 2.90813 325. RY*( 17) C 16 0.00000 3.41093 326. RY*( 18) C 16 0.00000 5.88993 327. RY*( 19) C 16 0.00001 3.68674 328. RY*( 20) C 16 0.00001 2.94060 329. RY*( 21) C 16 0.00001 2.30146 330. RY*( 22) C 16 0.00001 1.96861 331. RY*( 1) C 17 0.00643 1.26533 332. RY*( 2) C 17 0.00212 1.31979 333. RY*( 3) C 17 0.00117 0.44675 334. RY*( 4) C 17 0.00076 1.97590 335. RY*( 5) C 17 0.00048 1.95414 336. RY*( 6) C 17 0.00041 2.73822 337. RY*( 7) C 17 0.00014 1.97019 338. RY*( 8) C 17 0.00008 2.51185 339. RY*( 9) C 17 0.00008 4.07105 340. RY*( 10) C 17 0.00004 2.70801 341. RY*( 11) C 17 0.00004 0.89653 342. RY*( 12) C 17 0.00002 1.35903 343. RY*( 13) C 17 0.00002 2.98387 344. RY*( 14) C 17 0.00001 1.12072 345. RY*( 15) C 17 0.00000 1.37585 346. RY*( 16) C 17 0.00000 2.15996 347. RY*( 17) C 17 0.00000 18.25574 348. RY*( 18) C 17 0.00000 2.75148 349. RY*( 19) C 17 0.00000 2.63743 350. RY*( 20) C 17 0.00000 3.54244 351. RY*( 21) C 17 0.00001 1.89025 352. RY*( 22) C 17 0.00001 2.90046 353. RY*( 1) C 18 0.00628 1.28079 354. RY*( 2) C 18 0.00218 1.33827 355. RY*( 3) C 18 0.00129 0.41319 356. RY*( 4) C 18 0.00081 1.87864 357. RY*( 5) C 18 0.00059 1.57560 358. RY*( 6) C 18 0.00037 2.97285 359. RY*( 7) C 18 0.00013 1.55896 360. RY*( 8) C 18 0.00011 3.89830 361. RY*( 9) C 18 0.00005 2.75535 362. RY*( 10) C 18 0.00003 2.41958 363. RY*( 11) C 18 0.00003 0.94529 364. RY*( 12) C 18 0.00001 2.76341 365. RY*( 13) C 18 0.00000 1.51930 366. RY*( 14) C 18 0.00001 1.93502 367. RY*( 15) C 18 0.00001 2.65576 368. RY*( 16) C 18 0.00000 1.46766 369. RY*( 17) C 18 0.00001 2.00786 370. RY*( 18) C 18 0.00000 2.76407 371. RY*( 19) C 18 0.00000 2.83099 372. RY*( 20) C 18 0.00000 3.17421 373. RY*( 21) C 18 0.00000 17.76997 374. RY*( 22) C 18 0.00001 2.62957 375. RY*( 1) C 19 0.00646 1.25740 376. RY*( 2) C 19 0.00214 1.29784 377. RY*( 3) C 19 0.00131 0.44696 378. RY*( 4) C 19 0.00077 2.02030 379. RY*( 5) C 19 0.00040 2.73018 380. RY*( 6) C 19 0.00041 1.96184 381. RY*( 7) C 19 0.00014 2.15320 382. RY*( 8) C 19 0.00009 3.62327 383. RY*( 9) C 19 0.00005 1.16378 384. RY*( 10) C 19 0.00004 3.21531 385. RY*( 11) C 19 0.00005 1.46092 386. RY*( 12) C 19 0.00005 1.77301 387. RY*( 13) C 19 0.00002 3.53589 388. RY*( 14) C 19 0.00000 2.11946 389. RY*( 15) C 19 0.00001 1.39446 390. RY*( 16) C 19 0.00000 2.89972 391. RY*( 17) C 19 0.00001 1.67700 392. RY*( 18) C 19 0.00000 2.67827 393. RY*( 19) C 19 0.00001 1.04444 394. RY*( 20) C 19 0.00000 3.20411 395. RY*( 21) C 19 0.00000 3.24476 396. RY*( 22) C 19 0.00000 17.80305 397. RY*( 1) C 20 0.00580 1.43883 398. RY*( 2) C 20 0.00190 1.30077 399. RY*( 3) C 20 0.00115 0.80048 400. RY*( 4) C 20 0.00088 1.91370 401. RY*( 5) C 20 0.00057 1.70031 402. RY*( 6) C 20 0.00047 2.39689 403. RY*( 7) C 20 0.00026 1.68938 404. RY*( 8) C 20 0.00017 2.18502 405. RY*( 9) C 20 0.00009 1.58720 406. RY*( 10) C 20 0.00009 1.83668 407. RY*( 11) C 20 0.00006 3.15692 408. RY*( 12) C 20 0.00003 3.27105 409. RY*( 13) C 20 0.00003 2.47124 410. RY*( 14) C 20 0.00002 1.24552 411. RY*( 15) C 20 0.00003 1.72972 412. RY*( 16) C 20 0.00001 2.99495 413. RY*( 17) C 20 0.00001 2.43631 414. RY*( 18) C 20 0.00000 19.53848 415. RY*( 19) C 20 0.00001 1.57312 416. RY*( 20) C 20 0.00000 3.31752 417. RY*( 21) C 20 0.00001 3.07874 418. RY*( 22) C 20 0.00001 2.75675 419. RY*( 1) H 21 0.00137 0.74164 420. RY*( 2) H 21 0.00025 2.45984 421. RY*( 3) H 21 0.00021 1.99730 422. RY*( 4) H 21 0.00004 2.84934 423. RY*( 5) H 21 0.00005 2.75165 424. RY*( 1) H 22 0.00057 1.15488 425. RY*( 2) H 22 0.00021 1.93068 426. RY*( 3) H 22 0.00016 2.07657 427. RY*( 4) H 22 0.00005 2.58917 428. RY*( 5) H 22 0.00005 2.78954 429. RY*( 1) H 23 0.00049 1.17521 430. RY*( 2) H 23 0.00022 1.92808 431. RY*( 3) H 23 0.00017 2.11789 432. RY*( 4) H 23 0.00004 2.66648 433. RY*( 5) H 23 0.00005 2.57434 434. RY*( 1) H 24 0.00049 1.19267 435. RY*( 2) H 24 0.00022 1.93560 436. RY*( 3) H 24 0.00018 2.09587 437. RY*( 4) H 24 0.00005 2.67216 438. RY*( 5) H 24 0.00005 2.61270 439. RY*( 1) H 25 0.00057 1.68369 440. RY*( 2) H 25 0.00021 1.99773 441. RY*( 3) H 25 0.00016 1.83562 442. RY*( 4) H 25 0.00006 2.64694 443. RY*( 5) H 25 0.00006 2.73966 444. RY*( 1) C 26 0.00471 0.85853 445. RY*( 2) C 26 0.00447 0.89379 446. RY*( 3) C 26 0.00283 0.86237 447. RY*( 4) C 26 0.00095 1.24736 448. RY*( 5) C 26 0.00047 1.87330 449. RY*( 6) C 26 0.00034 1.59177 450. RY*( 7) C 26 0.00026 2.06474 451. RY*( 8) C 26 0.00019 1.83238 452. RY*( 9) C 26 0.00017 2.62422 453. RY*( 10) C 26 0.00014 2.43782 454. RY*( 11) C 26 0.00010 2.33055 455. RY*( 12) C 26 0.00010 1.99010 456. RY*( 13) C 26 0.00007 3.04689 457. RY*( 14) C 26 0.00005 2.39542 458. RY*( 15) C 26 0.00004 3.20189 459. RY*( 16) C 26 0.00002 2.63540 460. RY*( 17) C 26 0.00002 3.00402 461. RY*( 18) C 26 0.00000 3.57415 462. RY*( 19) C 26 0.00001 2.45356 463. RY*( 20) C 26 0.00000 21.16792 464. RY*( 21) C 26 0.00001 1.30011 465. RY*( 22) C 26 0.00001 2.93513 466. RY*( 1) C 27 0.00455 0.85027 467. RY*( 2) C 27 0.00399 0.87859 468. RY*( 3) C 27 0.00293 0.89444 469. RY*( 4) C 27 0.00099 1.19126 470. RY*( 5) C 27 0.00045 1.52520 471. RY*( 6) C 27 0.00036 1.89293 472. RY*( 7) C 27 0.00030 1.75245 473. RY*( 8) C 27 0.00018 1.34397 474. RY*( 9) C 27 0.00016 2.02474 475. RY*( 10) C 27 0.00014 3.50965 476. RY*( 11) C 27 0.00011 0.94194 477. RY*( 12) C 27 0.00008 2.31450 478. RY*( 13) C 27 0.00006 3.45143 479. RY*( 14) C 27 0.00003 3.06107 480. RY*( 15) C 27 0.00004 1.22755 481. RY*( 16) C 27 0.00003 1.99183 482. RY*( 17) C 27 0.00001 1.10719 483. RY*( 18) C 27 0.00001 3.12188 484. RY*( 19) C 27 0.00001 2.58423 485. RY*( 20) C 27 0.00000 22.58524 486. RY*( 21) C 27 0.00000 3.42511 487. RY*( 22) C 27 0.00001 3.36760 488. RY*( 1) C 28 0.00984 0.87809 489. RY*( 2) C 28 0.00622 1.14907 490. RY*( 3) C 28 0.00396 1.15745 491. RY*( 4) C 28 0.00153 2.02487 492. RY*( 5) C 28 0.00136 1.92817 493. RY*( 6) C 28 0.00112 2.07129 494. RY*( 7) C 28 0.00080 1.40511 495. RY*( 8) C 28 0.00071 2.79563 496. RY*( 9) C 28 0.00054 3.06307 497. RY*( 10) C 28 0.00036 2.13349 498. RY*( 11) C 28 0.00030 2.34474 499. RY*( 12) C 28 0.00018 1.89565 500. RY*( 13) C 28 0.00013 2.91063 501. RY*( 14) C 28 0.00009 2.77596 502. RY*( 15) C 28 0.00005 2.88894 503. RY*( 16) C 28 0.00001 1.89251 504. RY*( 17) C 28 0.00002 3.66673 505. RY*( 18) C 28 0.00001 2.36246 506. RY*( 19) C 28 0.00002 7.43242 507. RY*( 20) C 28 0.00001 3.22140 508. RY*( 21) C 28 0.00000 2.05202 509. RY*( 22) C 28 0.00000 15.25949 510. RY*( 1) C 29 0.00334 0.77974 511. RY*( 2) C 29 0.00177 0.77298 512. RY*( 3) C 29 0.00104 0.74256 513. RY*( 4) C 29 0.00034 1.22280 514. RY*( 5) C 29 0.00030 1.27590 515. RY*( 6) C 29 0.00020 1.04078 516. RY*( 7) C 29 0.00014 1.73260 517. RY*( 8) C 29 0.00011 1.78280 518. RY*( 9) C 29 0.00008 1.38015 519. RY*( 10) C 29 0.00004 1.30448 520. RY*( 11) C 29 0.00002 1.29771 521. RY*( 12) C 29 0.00001 2.88243 522. RY*( 13) C 29 0.00001 2.27507 523. RY*( 14) C 29 0.00000 3.28872 524. RY*( 15) C 29 0.00000 22.26024 525. RY*( 16) C 29 0.00000 3.31292 526. RY*( 17) C 29 0.00001 1.16736 527. RY*( 18) C 29 0.00000 3.25824 528. RY*( 19) C 29 0.00001 2.19819 529. RY*( 20) C 29 0.00000 3.30234 530. RY*( 21) C 29 0.00000 1.06987 531. RY*( 22) C 29 0.00001 3.23734 532. RY*( 1) H 30 0.00114 1.14332 533. RY*( 2) H 30 0.00015 1.96638 534. RY*( 3) H 30 0.00012 2.21922 535. RY*( 4) H 30 0.00012 2.04007 536. RY*( 5) H 30 0.00003 2.51835 537. RY*( 1) H 31 0.00087 1.00574 538. RY*( 2) H 31 0.00016 2.00820 539. RY*( 3) H 31 0.00010 2.30360 540. RY*( 4) H 31 0.00010 2.04100 541. RY*( 5) H 31 0.00003 2.59949 542. RY*( 1) H 32 0.00086 1.01475 543. RY*( 2) H 32 0.00016 1.98145 544. RY*( 3) H 32 0.00011 2.21401 545. RY*( 4) H 32 0.00011 2.08634 546. RY*( 5) H 32 0.00003 2.64953 547. RY*( 1) O 33 0.00402 0.95757 548. RY*( 2) O 33 0.00254 0.76573 549. RY*( 3) O 33 0.00136 1.17643 550. RY*( 4) O 33 0.00112 0.69231 551. RY*( 5) O 33 0.00045 1.56890 552. RY*( 6) O 33 0.00040 1.37032 553. RY*( 7) O 33 0.00020 1.91261 554. RY*( 8) O 33 0.00012 2.12034 555. RY*( 9) O 33 0.00009 3.50735 556. RY*( 10) O 33 0.00008 2.03742 557. RY*( 11) O 33 0.00003 3.14817 558. RY*( 12) O 33 0.00003 2.53796 559. RY*( 13) O 33 0.00004 4.13411 560. RY*( 14) O 33 0.00001 5.04215 561. RY*( 15) O 33 0.00000 49.06615 562. RY*( 16) O 33 0.00000 6.48334 563. RY*( 17) O 33 0.00000 4.93689 564. RY*( 18) O 33 0.00001 5.12067 565. RY*( 19) O 33 0.00001 4.36854 566. RY*( 20) O 33 0.00001 6.25174 567. RY*( 21) O 33 0.00001 4.63426 568. RY*( 22) O 33 0.00000 6.37360 569. RY*( 1) C 34 0.00375 0.83591 570. RY*( 2) C 34 0.00256 1.06543 571. RY*( 3) C 34 0.00178 1.25396 572. RY*( 4) C 34 0.00084 1.41193 573. RY*( 5) C 34 0.00047 1.39432 574. RY*( 6) C 34 0.00039 1.57949 575. RY*( 7) C 34 0.00028 1.51671 576. RY*( 8) C 34 0.00015 2.15942 577. RY*( 9) C 34 0.00011 2.01864 578. RY*( 10) C 34 0.00008 2.14016 579. RY*( 11) C 34 0.00004 1.99902 580. RY*( 12) C 34 0.00003 2.17569 581. RY*( 13) C 34 0.00002 1.63265 582. RY*( 14) C 34 0.00000 2.26686 583. RY*( 15) C 34 0.00000 22.36937 584. RY*( 16) C 34 0.00001 1.86344 585. RY*( 17) C 34 0.00000 2.38818 586. RY*( 18) C 34 0.00000 2.70495 587. RY*( 19) C 34 0.00001 1.11073 588. RY*( 20) C 34 0.00000 3.60506 589. RY*( 21) C 34 0.00000 1.62640 590. RY*( 22) C 34 0.00001 2.96666 591. RY*( 1) C 35 0.00364 0.84255 592. RY*( 2) C 35 0.00246 1.06678 593. RY*( 3) C 35 0.00192 1.35958 594. RY*( 4) C 35 0.00075 1.61231 595. RY*( 5) C 35 0.00047 1.34264 596. RY*( 6) C 35 0.00041 1.60147 597. RY*( 7) C 35 0.00026 1.45387 598. RY*( 8) C 35 0.00017 2.18511 599. RY*( 9) C 35 0.00012 2.39091 600. RY*( 10) C 35 0.00007 1.28366 601. RY*( 11) C 35 0.00007 2.11671 602. RY*( 12) C 35 0.00002 1.83647 603. RY*( 13) C 35 0.00002 2.08883 604. RY*( 14) C 35 0.00000 2.85137 605. RY*( 15) C 35 0.00000 22.48286 606. RY*( 16) C 35 0.00000 3.12836 607. RY*( 17) C 35 0.00000 2.44103 608. RY*( 18) C 35 0.00000 2.12184 609. RY*( 19) C 35 0.00000 2.09234 610. RY*( 20) C 35 0.00000 2.75658 611. RY*( 21) C 35 0.00001 1.78618 612. RY*( 22) C 35 0.00000 1.27083 613. RY*( 1) O 36 0.00407 0.86341 614. RY*( 2) O 36 0.00222 0.91229 615. RY*( 3) O 36 0.00137 0.99130 616. RY*( 4) O 36 0.00091 0.95017 617. RY*( 5) O 36 0.00056 1.52379 618. RY*( 6) O 36 0.00041 1.40355 619. RY*( 7) O 36 0.00022 1.78314 620. RY*( 8) O 36 0.00012 2.33985 621. RY*( 9) O 36 0.00010 2.79585 622. RY*( 10) O 36 0.00006 2.13755 623. RY*( 11) O 36 0.00004 3.81077 624. RY*( 12) O 36 0.00003 3.19922 625. RY*( 13) O 36 0.00002 4.13198 626. RY*( 14) O 36 0.00000 6.72171 627. RY*( 15) O 36 0.00001 4.81637 628. RY*( 16) O 36 0.00000 4.98819 629. RY*( 17) O 36 0.00000 4.63463 630. RY*( 18) O 36 0.00000 5.78339 631. RY*( 19) O 36 0.00000 4.56718 632. RY*( 20) O 36 0.00000 6.10115 633. RY*( 21) O 36 0.00001 4.44795 634. RY*( 22) O 36 0.00000 49.18338 635. RY*( 1) H 37 0.00079 0.76586 636. RY*( 2) H 37 0.00024 2.09368 637. RY*( 3) H 37 0.00010 2.17219 638. RY*( 4) H 37 0.00005 2.21567 639. RY*( 5) H 37 0.00004 2.96874 640. RY*( 1) H 38 0.00146 0.78177 641. RY*( 2) H 38 0.00027 2.06511 642. RY*( 3) H 38 0.00011 2.30233 643. RY*( 4) H 38 0.00007 2.30262 644. RY*( 5) H 38 0.00005 2.77990 645. RY*( 1) H 39 0.00154 0.83136 646. RY*( 2) H 39 0.00032 2.04045 647. RY*( 3) H 39 0.00010 2.17556 648. RY*( 4) H 39 0.00006 2.38750 649. RY*( 5) H 39 0.00005 2.78559 650. RY*( 1) H 40 0.00108 0.62457 651. RY*( 2) H 40 0.00029 2.14692 652. RY*( 3) H 40 0.00009 2.17117 653. RY*( 4) H 40 0.00004 2.66354 654. RY*( 5) H 40 0.00005 2.52827 655. RY*( 1) H 41 0.00087 1.47223 656. RY*( 2) H 41 0.00020 2.10759 657. RY*( 3) H 41 0.00015 2.19849 658. RY*( 4) H 41 0.00008 2.27086 659. RY*( 5) H 41 0.00003 2.72567 660. RY*( 1) H 42 0.00099 1.40869 661. RY*( 2) H 42 0.00030 1.84301 662. RY*( 3) H 42 0.00016 2.31422 663. RY*( 4) H 42 0.00010 2.25925 664. RY*( 5) H 42 0.00005 2.93887 665. RY*( 1) H 43 0.00145 1.56704 666. RY*( 2) H 43 0.00024 1.76807 667. RY*( 3) H 43 0.00018 2.39152 668. RY*( 4) H 43 0.00012 2.24593 669. RY*( 5) H 43 0.00004 2.91886 670. RY*( 1) H 44 0.00220 0.70342 671. RY*( 2) H 44 0.00028 2.35903 672. RY*( 3) H 44 0.00018 2.43550 673. RY*( 4) H 44 0.00009 2.40326 674. RY*( 5) H 44 0.00005 2.99278 675. BD*( 1) C 1 - O 2 0.03747 0.26870 676. BD*( 1) C 1 - C 4 0.04534 0.39459 677. BD*( 1) C 1 - C 15 0.04444 0.39761 678. BD*( 1) C 1 - C 26 0.03559 0.37056 679. BD*( 1) O 2 - H 3 0.00708 0.42803 680. BD*( 1) C 4 - C 5 0.02433 0.57211 681. BD*( 2) C 4 - C 5 0.34456 0.03529 691(v),686(v),695(r),705(r) 154(g),675(v),677(v) 682. BD*( 1) C 4 - C 9 0.02352 0.56660 683. BD*( 1) C 5 - C 6 0.01617 0.57118 684. BD*( 1) C 5 - H 14 0.01529 0.44131 685. BD*( 1) C 6 - C 7 0.01633 0.57759 686. BD*( 2) C 6 - C 7 0.32482 0.03117 681(v),691(v),198(g),176(g) 687. BD*( 1) C 6 - H 13 0.01406 0.43342 688. BD*( 1) C 7 - C 8 0.01669 0.57123 689. BD*( 1) C 7 - H 12 0.01418 0.43616 690. BD*( 1) C 8 - C 9 0.01540 0.58069 691. BD*( 2) C 8 - C 9 0.30628 0.03548 681(v),686(v),220(g),695(r) 692. BD*( 1) C 8 - H 11 0.01423 0.43587 693. BD*( 1) C 9 - H 10 0.01483 0.44933 694. BD*( 1) C 15 - C 16 0.02408 0.57931 695. BD*( 2) C 15 - C 16 0.33578 0.04522 705(v),700(v),681(r),311(g) 678(v),676(v),691(r),289(g) 399(v) 696. BD*( 1) C 15 - C 20 0.02317 0.57492 697. BD*( 1) C 16 - C 17 0.01591 0.58074 698. BD*( 1) C 16 - H 25 0.01489 0.46048 699. BD*( 1) C 17 - C 18 0.01658 0.58253 700. BD*( 2) C 17 - C 18 0.32962 0.03727 705(v),695(v),355(g),333(g) 701. BD*( 1) C 17 - H 24 0.01416 0.44131 702. BD*( 1) C 18 - C 19 0.01652 0.57729 703. BD*( 1) C 18 - H 23 0.01423 0.44129 704. BD*( 1) C 19 - C 20 0.01561 0.58231 705. BD*( 2) C 19 - C 20 0.32333 0.03769 700(v),695(v),681(r),377(g) 401(g) 706. BD*( 1) C 19 - H 22 0.01393 0.43964 707. BD*( 1) C 20 - H 21 0.01559 0.44156 708. BD*( 1) C 26 - C 27 0.01253 0.40211 709. BD*( 1) C 26 - H 43 0.01617 0.40652 710. BD*( 1) C 26 - H 44 0.01534 0.41512 711. BD*( 1) C 27 - C 28 0.03730 0.39020 712. BD*( 1) C 27 - H 41 0.01363 0.41066 713. BD*( 1) C 27 - H 42 0.01368 0.41250 714. BD*( 1) C 28 - C 29 0.03864 0.37382 715. BD*( 1) C 28 - O 33 0.07165 0.26461 716. BD*( 1) C 28 - O 36 0.06368 0.27600 717. BD*( 1) C 29 - H 30 0.00538 0.40434 718. BD*( 1) C 29 - H 31 0.00671 0.40476 719. BD*( 1) C 29 - H 32 0.00601 0.40495 720. BD*( 1) O 33 - C 34 0.01664 0.28938 721. BD*( 1) C 34 - C 35 0.02500 0.35494 722. BD*( 1) C 34 - H 39 0.02932 0.37811 723. BD*( 1) C 34 - H 40 0.01903 0.38470 724. BD*( 1) C 35 - O 36 0.01770 0.28814 725. BD*( 1) C 35 - H 37 0.01570 0.38610 726. BD*( 1) C 35 - H 38 0.02980 0.37459 ------------------------------- Total Lewis 156.70265 ( 97.9392%) Valence non-Lewis 2.95793 ( 1.8487%) Rydberg non-Lewis 0.33942 ( 0.2121%) ------------------------------- Total unit 1 160.00000 (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)\C19H22O3\ESSELMAN\01-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C19H22O3 diphenylhydroxyacetal\\0,1\C\O,1,1.44038799\H,2,0.964388108,1,107.613 4396\C,1,1.53967555,2,108.276844,3,55.1005789,0\C,4,1.394674219,1,123. 5457748,2,-133.0585447,0\C,5,1.394347297,4,120.8586975,1,179.9584002,0 \C,6,1.387856518,5,120.3389053,4,-0.03752265,0\C,7,1.393070697,6,119.3 344471,5,0.06551465,0\C,8,1.387601044,7,120.2291362,6,0.05914544,0\H,9 ,1.082752312,8,119.8995896,7,179.8847015,0\H,8,1.083836818,7,120.06346 76,6,179.8271946,0\H,7,1.083546843,6,120.3392873,5,-179.9587342,0\H,6, 1.083858618,5,119.5347998,4,-179.9187812,0\H,5,1.081615906,4,120.49866 44,1,0.06843377,0\C,1,1.533216945,2,106.5884224,3,172.9551805,0\C,15,1 .393915743,1,121.6213122,2,4.80023627,0\C,16,1.393329334,15,120.543296 1,1,179.1531304,0\C,17,1.389006985,16,120.464692,15,-0.09576778,0\C,18 ,1.392156388,17,119.3308953,16,0.18118009,0\C,19,1.388842205,18,120.18 264,17,-0.00803745,0\H,20,1.083809486,19,119.1930137,18,178.9946215,0\ H,19,1.083759746,18,120.1367639,17,179.6615416,0\H,18,1.08358109,17,12 0.3870378,16,179.9928495,0\H,17,1.083986438,16,119.4833975,15,179.9408 349,0\H,16,1.080704858,15,119.3623838,1,-0.8370603,0\C,1,1.546527902,2 ,108.9084967,3,-67.64224147,0\C,26,1.526929007,1,113.7177813,2,-56.590 97472,0\C,27,1.527040747,26,113.9629057,1,173.2193978,0\C,28,1.5256536 4,27,111.7887331,26,-178.8986932,0\H,29,1.090899037,28,110.435862,27,- 177.1882944,0\H,29,1.091204303,28,110.2968566,27,-56.86024164,0\H,29,1 .091028638,28,110.050165,27,63.36699548,0\O,28,1.442406653,27,110.6825 534,26,-57.83675563,0\C,33,1.426271186,28,109.1768216,27,122.1532919,0 \C,34,1.524136976,33,103.470161,28,16.56076022,0\O,28,1.428864049,27,1 09.1411196,26,58.0731421,0\H,35,1.089681239,36,108.2910607,28,155.3502 907,0\H,35,1.096329706,36,111.0692991,28,-84.81800373,0\H,34,1.0957918 69,35,111.4891526,36,87.30407027,0\H,34,1.091419234,35,113.4499857,36, -148.9765831,0\H,27,1.092515237,26,110.2980637,1,-65.42923443,0\H,27,1 .091501056,26,109.9243481,1,52.22023481,0\H,26,1.094393838,1,107.95013 33,2,64.6138661,0\H,26,1.090665353,1,109.6924137,2,-178.9554366,0\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-963.2120378\RMSD=4.790e-09\Dipole= 0.6831116,0.3030392,-0.4382833\Quadrupole=1.9003694,0.8855604,-2.78592 99,1.6326648,-3.7823168,-1.8973494\PG=C01 [X(C19H22O3)]\\@ The archive entry for this job was punched. SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 1 hours 20 minutes 35.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 4.0 seconds. File lengths (MBytes): RWF= 277 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 1 15:21:11 2026.