Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610647/Gau-31127.inp" -scrdir="/scratch/webmo-5066/610647/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31128. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; -------- C18H15OP -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 17 A19 18 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 15 A21 16 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 24 B28 25 A27 26 D26 0 H 29 B29 24 A28 25 D27 0 H 28 B30 29 A29 24 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 26 A32 27 D31 0 O 1 B34 2 A33 3 D32 0 Variables: B1 1.8312 B2 1.4049 B3 1.39374 B4 1.39708 B5 1.39527 B6 1.40228 B7 1.08559 B8 1.08671 B9 1.08682 B10 1.08667 B11 1.08649 B12 1.8337 B13 1.40297 B14 1.3943 B15 1.39769 B16 1.39538 B17 1.39625 B18 1.08589 B19 1.08675 B20 1.08689 B21 1.08679 B22 1.08655 B23 1.83197 B24 1.40301 B25 1.39525 B26 1.39678 B27 1.39615 B28 1.40214 B29 1.08601 B30 1.08673 B31 1.08686 B32 1.08681 B33 1.08676 B34 1.50448 A1 118.92092 A2 120.48743 A3 120.04518 A4 119.91118 A5 119.02019 A6 119.97366 A7 120.13497 A8 120.0265 A9 119.8207 A10 119.86981 A11 106.33979 A12 123.90623 A13 120.24497 A14 120.05002 A15 119.99011 A16 120.07391 A17 121.03821 A18 120.11995 A19 120.08222 A20 120.10808 A21 119.39172 A22 105.37559 A23 123.85924 A24 120.26419 A25 120.05133 A26 119.97943 A27 119.35201 A28 118.90544 A29 119.81614 A30 119.95719 A31 119.82898 A32 119.46612 A33 114.84673 D1 -175.04581 D2 0.18049 D3 0.19563 D4 -0.5673 D5 -179.45749 D6 179.76114 D7 -179.94173 D8 -179.86797 D9 179.45468 D10 -162.72831 D11 61.40465 D12 179.25219 D13 -0.13309 D14 -0.08633 D15 0.10652 D16 -179.50163 D17 -179.7624 D18 179.89785 D19 179.71235 D20 179.55337 D21 -50.00205 D22 -36.28814 D23 -177.99795 D24 -0.24394 D25 -0.29093 D26 0.69217 D27 178.5366 D28 179.80989 D29 -179.84404 D30 -179.78417 D31 178.4503 D32 73.6997 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.831201 3 6 0 1.229695 0.000000 2.510615 4 6 0 1.269967 -0.103721 3.899905 5 6 0 0.082552 -0.212559 4.627931 6 6 0 -1.143525 -0.221396 3.962027 7 6 0 -1.185682 -0.117986 2.570537 8 1 0 -2.144013 -0.128589 2.060641 9 1 0 -2.069189 -0.309798 4.524415 10 1 0 0.114266 -0.292469 5.711341 11 1 0 2.227049 -0.100465 4.414522 12 1 0 2.157230 0.081724 1.950743 13 6 0 -1.680288 0.522441 -0.515879 14 6 0 -2.243612 1.768233 -0.201264 15 6 0 -3.524388 2.092521 -0.646814 16 6 0 -4.251868 1.176901 -1.412280 17 6 0 -3.695556 -0.062061 -1.732533 18 6 0 -2.413348 -0.389446 -1.287252 19 1 0 -1.962155 -1.345846 -1.534013 20 1 0 -4.257802 -0.774055 -2.330832 21 1 0 -5.249318 1.432545 -1.760229 22 1 0 -3.953971 3.059863 -0.400208 23 1 0 -1.684732 2.490913 0.386937 24 6 0 1.135369 1.353179 -0.485737 25 6 0 1.251638 2.564533 0.212493 26 6 0 2.111546 3.562021 -0.248264 27 6 0 2.865248 3.355878 -1.406031 28 6 0 2.762705 2.148458 -2.099462 29 6 0 1.902284 1.149908 -1.641817 30 1 0 1.824527 0.200369 -2.163112 31 1 0 3.356047 1.981991 -2.994568 32 1 0 3.536515 4.132950 -1.762167 33 1 0 2.198754 4.496298 0.300086 34 1 0 0.688741 2.724994 1.128161 35 8 0 0.383179 -1.310346 -0.632173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.831201 0.000000 3 C 2.795593 1.404904 0.000000 4 C 4.102784 2.429632 1.393738 0.000000 5 C 4.633545 2.806010 2.417466 1.397075 0.000000 6 C 4.129688 2.428391 2.790661 2.417157 1.395268 7 C 2.833271 1.402277 2.419000 2.792425 2.418725 8 H 2.976502 2.160085 3.406012 3.877985 3.399356 9 H 4.984762 3.410413 3.877371 3.403299 2.156423 10 H 5.719966 3.892824 3.402112 2.156982 1.086816 11 H 4.945487 3.412241 2.151666 1.086668 2.158002 12 H 2.909591 2.162085 1.086488 2.149618 3.399739 13 C 1.833696 2.933445 4.230912 5.347451 5.486949 14 C 2.863730 3.505903 4.748137 5.715683 5.714516 15 C 4.149497 4.789626 6.078595 6.962900 6.793110 16 C 4.632279 5.475732 6.842641 7.768524 7.563196 17 C 4.081992 5.134315 6.501251 7.508829 7.399476 18 C 2.762776 3.962407 5.277047 6.368285 6.422631 19 H 2.830998 4.121409 5.325244 6.443365 6.590501 20 H 4.915365 6.004212 7.358764 8.356295 8.220604 21 H 5.718909 6.519654 7.891128 8.769168 8.481968 22 H 5.015657 5.475019 6.686258 7.469187 7.230798 23 H 3.031945 3.335996 4.382756 5.272885 5.330861 24 C 1.831965 2.913479 3.289091 4.623260 5.450647 25 C 2.861570 3.280799 3.443643 4.551585 5.345567 26 C 4.148283 4.633659 4.590977 5.599395 6.491651 27 C 4.631251 5.472772 5.410829 6.531976 7.542269 28 C 4.081195 5.262939 5.312138 6.579741 7.616786 29 C 2.763428 4.123448 4.360889 5.716826 6.669143 30 H 2.836918 4.395860 4.715687 6.095916 7.023051 31 H 4.915158 6.203176 6.225489 7.499046 8.581044 32 H 5.717818 6.519242 6.376469 7.426014 8.464435 33 H 5.014106 5.234074 5.103157 5.914518 6.736607 34 H 3.028647 2.897278 3.103128 4.002751 4.609237 35 O 1.504485 2.816389 3.508663 4.773057 5.381840 6 7 8 9 10 6 C 0.000000 7 C 1.395964 0.000000 8 H 2.150548 1.085589 0.000000 9 H 1.086715 2.152909 2.471562 0.000000 10 H 2.155734 3.403669 4.295846 2.485270 0.000000 11 H 3.402961 3.879088 4.964648 4.302738 2.486455 12 H 3.877128 3.405744 4.307783 4.963838 4.296024 13 C 4.570892 3.190728 2.697654 5.123322 6.531675 14 C 4.743606 3.515667 2.953653 5.165334 6.690663 15 C 5.680152 4.550520 3.764183 5.884755 7.704162 16 C 6.363977 5.190477 4.267146 6.497593 8.483404 17 C 6.242296 4.981868 4.098766 6.469609 8.365351 18 C 5.403297 4.057510 3.368824 5.822393 7.441676 19 H 5.669302 4.354064 3.799516 6.147308 7.610274 20 H 7.043027 5.821663 4.916275 7.211101 9.166431 21 H 7.234450 6.137818 5.165181 7.255737 9.357781 22 H 6.139573 5.156304 4.415648 6.257710 8.070918 23 H 4.520044 3.438534 3.142294 5.011039 6.271594 24 C 5.239776 4.110039 4.408404 6.175460 6.492657 25 C 5.249496 4.323981 4.711581 6.154863 6.300271 26 C 6.529646 5.688568 6.087809 7.432899 7.373134 27 C 7.594945 6.655138 7.017978 8.541431 8.457856 28 C 7.590553 6.521919 6.824022 8.559554 8.601221 29 C 6.523840 5.374664 5.631630 7.478352 7.703661 30 H 6.819424 5.618732 5.804964 7.755277 8.073097 31 H 8.572939 7.483823 7.762754 9.550947 9.564266 32 H 8.580763 7.690379 8.064922 9.522765 9.335387 33 H 6.843776 6.156376 6.583977 7.691479 7.520576 34 H 4.479866 3.698167 4.127583 5.324535 5.517304 35 O 4.962188 3.760372 3.877434 5.797034 6.430285 11 12 13 14 15 11 H 0.000000 12 H 2.471492 0.000000 13 C 6.321720 4.583121 0.000000 14 C 6.692109 5.181009 1.402967 0.000000 15 C 7.969023 6.562880 2.425490 1.394297 0.000000 16 C 8.806795 7.320237 2.800871 2.418538 1.397685 17 C 8.536101 6.916813 2.425530 2.793368 2.418741 18 C 7.357107 5.621103 1.401403 2.421521 2.793696 19 H 7.381427 5.581291 2.146285 3.398960 3.879441 20 H 9.381195 7.759953 3.408597 3.880110 3.404566 21 H 9.817012 8.393627 3.887759 3.402547 2.156535 22 H 8.448331 7.193264 3.409036 2.152490 1.086787 23 H 6.183746 4.796911 2.165637 1.086551 2.147485 24 C 5.226604 2.932104 2.935806 3.416242 4.720796 25 C 5.070571 3.163219 3.646485 3.608609 4.875615 26 C 5.930322 4.117060 4.867101 4.710338 5.837981 27 C 6.799444 4.742289 5.429791 5.483843 6.557434 28 C 6.912060 4.587173 4.989173 5.367582 6.452973 29 C 6.192588 3.756661 3.807396 4.432377 5.597081 30 H 6.596802 4.128992 3.885979 4.780879 5.872844 31 H 7.778553 5.431785 5.799901 6.261344 7.270802 32 H 7.601842 5.665736 6.465604 6.437249 7.433957 33 H 6.169247 4.713263 5.612869 5.237204 6.279261 34 H 4.598889 3.133684 3.628554 3.358787 4.615302 35 O 5.507522 3.428786 2.762341 4.069811 5.181583 16 17 18 19 20 16 C 0.000000 17 C 1.395376 0.000000 18 C 2.418519 1.396250 0.000000 19 H 3.409085 2.166147 1.085894 0.000000 20 H 2.156387 1.086746 2.153832 2.496370 0.000000 21 H 1.086889 2.156105 3.403834 4.309996 2.485513 22 H 2.158373 3.404156 3.880477 4.966197 4.303318 23 H 3.399117 3.879851 3.410317 4.299737 4.966586 24 C 5.469175 5.186063 4.033926 4.240079 6.084061 25 C 5.903726 5.929321 4.940379 5.354420 6.925936 26 C 6.894691 7.004246 6.096577 6.506562 7.981681 27 C 7.443206 7.404935 6.473418 6.739912 8.285496 28 C 7.114799 6.835947 5.821698 5.903744 7.608031 29 C 6.158490 5.728255 4.595650 4.601554 6.490226 30 H 6.199995 5.543066 4.367447 4.138297 6.162171 31 H 7.812309 7.449563 6.467191 6.441350 8.124471 32 H 8.337838 8.360733 7.488556 7.765605 9.227863 33 H 7.453932 7.723540 6.903739 7.403224 8.739877 34 H 5.767152 5.930709 5.015667 5.539508 6.976837 35 O 5.317765 4.405121 3.016247 2.512999 4.971092 21 22 23 24 25 21 H 0.000000 22 H 2.485105 0.000000 23 H 4.293802 2.468349 0.000000 24 C 6.511133 5.368563 3.163696 0.000000 25 C 6.887340 5.264894 2.942468 1.403005 0.000000 26 C 7.810443 6.088164 3.995307 2.426582 1.395249 27 C 8.346906 6.899351 4.966409 2.801825 2.418591 28 C 8.051094 6.987979 5.106775 2.425860 2.793131 29 C 7.158163 6.283728 4.333684 1.402140 2.421357 30 H 7.191651 6.683979 4.905532 2.148836 3.400144 31 H 8.710785 7.831275 6.091226 3.408966 3.879837 32 H 9.191466 7.688552 5.880166 3.888689 3.402922 33 H 8.312957 6.356868 4.371564 3.409912 2.153234 34 H 6.728578 4.899267 2.497515 2.164722 1.086761 35 O 6.365609 6.161445 4.445719 2.771569 4.059848 26 27 28 29 30 26 C 0.000000 27 C 1.396777 0.000000 28 C 2.418492 1.396146 0.000000 29 C 2.793577 2.418512 1.395302 0.000000 30 H 3.879398 3.407860 2.163165 1.086011 0.000000 31 H 3.404037 2.156826 1.086729 2.153074 2.492198 32 H 2.156015 1.086864 2.156561 3.403488 4.307766 33 H 1.086814 2.157685 3.404147 3.880361 4.966125 34 H 2.149310 3.399607 3.879597 3.409745 4.300724 35 O 5.184072 5.341645 4.447292 3.062664 2.589115 31 32 33 34 35 31 H 0.000000 32 H 2.485559 0.000000 33 H 4.303000 2.484857 0.000000 34 H 4.966233 4.294899 2.470499 0.000000 35 O 5.025767 6.391391 6.154878 4.413175 0.000000 Stoichiometry C18H15OP Framework group C1[X(C18H15OP)] Deg. of freedom 99 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 15 0 -0.012454 -0.024298 0.914539 2 6 0 0.386961 1.645325 0.277259 3 6 0 1.707925 2.112934 0.378000 4 6 0 2.027886 3.415294 -0.001462 5 6 0 1.031697 4.268348 -0.482843 6 6 0 -0.284699 3.816071 -0.579371 7 6 0 -0.607002 2.512061 -0.199382 8 1 0 -1.634384 2.169654 -0.275203 9 1 0 -1.063150 4.477775 -0.949656 10 1 0 1.281708 5.283548 -0.779548 11 1 0 3.053585 3.765037 0.078960 12 1 0 2.487327 1.455909 0.753909 13 6 0 -1.619321 -0.491804 0.164968 14 6 0 -1.830029 -0.623374 -1.215832 15 6 0 -3.081562 -0.998474 -1.702689 16 6 0 -4.131889 -1.247904 -0.814927 17 6 0 -3.927686 -1.123283 0.559789 18 6 0 -2.675487 -0.747392 1.049909 19 1 0 -2.497007 -0.653465 2.116909 20 1 0 -4.741809 -1.320463 1.252133 21 1 0 -5.106135 -1.542114 -1.196522 22 1 0 -3.237200 -1.099497 -2.773519 23 1 0 -1.019105 -0.439172 -1.915165 24 6 0 1.244563 -1.137437 0.181786 25 6 0 1.758533 -0.989675 -1.115297 26 6 0 2.684649 -1.906693 -1.613401 27 6 0 3.108257 -2.974629 -0.819011 28 6 0 2.609238 -3.121253 0.476638 29 6 0 1.681734 -2.206592 0.976636 30 1 0 1.297289 -2.300343 1.987988 31 1 0 2.945413 -3.945443 1.100078 32 1 0 3.831650 -3.686624 -1.207648 33 1 0 3.080849 -1.783463 -2.617893 34 1 0 1.454635 -0.148143 -1.732160 35 8 0 -0.056182 -0.134733 2.414328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3293208 0.3203104 0.2032983 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 28 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 35 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1570.5451873647 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 334 RedAO= T EigKep= 4.86D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1111.55040619 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0080 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.15418 -19.08185 -10.20229 -10.20198 -10.20158 Alpha occ. eigenvalues -- -10.20145 -10.20089 -10.19991 -10.19943 -10.19914 Alpha occ. eigenvalues -- -10.19825 -10.19821 -10.19817 -10.19780 -10.19776 Alpha occ. eigenvalues -- -10.19730 -10.19605 -10.19549 -10.19546 -10.19477 Alpha occ. eigenvalues -- -6.61127 -4.77377 -4.77368 -4.77323 -0.94306 Alpha occ. eigenvalues -- -0.86152 -0.85726 -0.85670 -0.77043 -0.75377 Alpha occ. eigenvalues -- -0.75072 -0.75003 -0.74833 -0.74700 -0.64757 Alpha occ. eigenvalues -- -0.61408 -0.61161 -0.60860 -0.60307 -0.59922 Alpha occ. eigenvalues -- -0.55876 -0.52464 -0.52278 -0.50127 -0.46426 Alpha occ. eigenvalues -- -0.46295 -0.45511 -0.45304 -0.45134 -0.44777 Alpha occ. eigenvalues -- -0.42868 -0.42683 -0.42495 -0.42301 -0.41400 Alpha occ. eigenvalues -- -0.38457 -0.37390 -0.37100 -0.36829 -0.35568 Alpha occ. eigenvalues -- -0.35286 -0.34819 -0.34420 -0.33851 -0.33804 Alpha occ. eigenvalues -- -0.27275 -0.26403 -0.26092 -0.25666 -0.25618 Alpha occ. eigenvalues -- -0.25362 -0.25074 -0.24774 Alpha virt. eigenvalues -- -0.03120 -0.02662 -0.01529 -0.01223 -0.00695 Alpha virt. eigenvalues -- 0.00136 0.07710 0.09126 0.09450 0.09676 Alpha virt. eigenvalues -- 0.12142 0.12645 0.12716 0.13963 0.14220 Alpha virt. eigenvalues -- 0.14712 0.15361 0.15720 0.16517 0.17111 Alpha virt. eigenvalues -- 0.17578 0.18073 0.18198 0.19177 0.19514 Alpha virt. eigenvalues -- 0.19997 0.20888 0.22588 0.25632 0.27405 Alpha virt. eigenvalues -- 0.28458 0.29369 0.29698 0.29924 0.30521 Alpha virt. eigenvalues -- 0.30931 0.31544 0.31927 0.32602 0.33287 Alpha virt. eigenvalues -- 0.36227 0.39607 0.40095 0.44318 0.44705 Alpha virt. eigenvalues -- 0.50088 0.51751 0.52319 0.52454 0.53462 Alpha virt. eigenvalues -- 0.53777 0.53820 0.54007 0.54548 0.54959 Alpha virt. eigenvalues -- 0.55761 0.55979 0.56547 0.57128 0.57847 Alpha virt. eigenvalues -- 0.58464 0.58864 0.59136 0.59519 0.59886 Alpha virt. eigenvalues -- 0.60146 0.60334 0.60429 0.60524 0.60894 Alpha virt. eigenvalues -- 0.61285 0.61452 0.61563 0.63507 0.63808 Alpha virt. eigenvalues -- 0.64436 0.65214 0.65476 0.69389 0.70444 Alpha virt. eigenvalues -- 0.72477 0.75111 0.77551 0.77907 0.79363 Alpha virt. eigenvalues -- 0.80892 0.81998 0.82862 0.83122 0.83253 Alpha virt. eigenvalues -- 0.83512 0.83930 0.84036 0.84213 0.84348 Alpha virt. eigenvalues -- 0.85034 0.85812 0.86566 0.87795 0.89297 Alpha virt. eigenvalues -- 0.90175 0.90697 0.90804 0.91796 0.93052 Alpha virt. eigenvalues -- 0.93264 0.93647 0.94141 0.94622 0.95825 Alpha virt. eigenvalues -- 0.96534 0.97792 0.98669 1.00408 1.02620 Alpha virt. eigenvalues -- 1.03611 1.04172 1.06346 1.07388 1.09761 Alpha virt. eigenvalues -- 1.11207 1.11971 1.12358 1.13445 1.16169 Alpha virt. eigenvalues -- 1.16597 1.16654 1.18173 1.20580 1.22215 Alpha virt. eigenvalues -- 1.23123 1.25270 1.26110 1.27088 1.27504 Alpha virt. eigenvalues -- 1.29575 1.33641 1.34390 1.35628 1.40423 Alpha virt. eigenvalues -- 1.40901 1.42595 1.43170 1.43988 1.45125 Alpha virt. eigenvalues -- 1.45897 1.46895 1.47469 1.48106 1.48563 Alpha virt. eigenvalues -- 1.48731 1.48915 1.50350 1.50433 1.50597 Alpha virt. eigenvalues -- 1.50761 1.51208 1.55225 1.59127 1.62347 Alpha virt. eigenvalues -- 1.68178 1.75578 1.76145 1.78923 1.79772 Alpha virt. eigenvalues -- 1.80724 1.81667 1.83304 1.84722 1.85992 Alpha virt. eigenvalues -- 1.88365 1.89146 1.90152 1.90875 1.91619 Alpha virt. eigenvalues -- 1.96816 1.97563 1.98029 1.99039 1.99446 Alpha virt. eigenvalues -- 2.00447 2.04783 2.06420 2.07684 2.08922 Alpha virt. eigenvalues -- 2.09324 2.11253 2.12285 2.13447 2.13547 Alpha virt. eigenvalues -- 2.14402 2.14449 2.14615 2.14919 2.15072 Alpha virt. eigenvalues -- 2.15243 2.15929 2.16462 2.17273 2.18602 Alpha virt. eigenvalues -- 2.20132 2.28958 2.29290 2.29340 2.30096 Alpha virt. eigenvalues -- 2.30330 2.30592 2.31820 2.32314 2.33256 Alpha virt. eigenvalues -- 2.52543 2.53462 2.55465 2.56865 2.57682 Alpha virt. eigenvalues -- 2.58789 2.63987 2.64148 2.64271 2.64848 Alpha virt. eigenvalues -- 2.67276 2.67448 2.69249 2.70655 2.71047 Alpha virt. eigenvalues -- 2.72630 2.73674 2.73864 2.74854 2.75654 Alpha virt. eigenvalues -- 2.76539 2.77059 2.78990 2.80013 2.86898 Alpha virt. eigenvalues -- 3.02077 3.03053 3.04183 3.34645 3.38160 Alpha virt. eigenvalues -- 3.38277 3.61012 3.98622 4.08311 4.08441 Alpha virt. eigenvalues -- 4.08823 4.10952 4.11730 4.11961 4.16136 Alpha virt. eigenvalues -- 4.17953 4.23086 4.32282 4.33173 4.34226 Alpha virt. eigenvalues -- 4.34675 4.38337 4.40764 4.65697 4.66691 Alpha virt. eigenvalues -- 4.67800 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.15418 -19.08185 -10.20229 -10.20198 -10.20158 1 1 P 1S 0.99625 0.00001 -0.00000 -0.00001 -0.00001 2 2S 0.01419 -0.00012 -0.00004 -0.00006 -0.00007 3 2PX -0.00000 -0.00001 -0.00001 0.00003 -0.00001 4 2PY 0.00000 -0.00001 0.00001 -0.00000 -0.00001 5 2PZ -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 6 3S -0.02711 0.00044 -0.00033 -0.00044 -0.00052 7 3PX 0.00002 0.00004 0.00009 -0.00025 0.00006 8 3PY -0.00001 0.00008 -0.00013 -0.00001 0.00015 9 3PZ 0.00015 0.00020 -0.00000 0.00006 0.00007 10 4S 0.00133 -0.00125 0.00355 0.00410 0.00532 11 4PX 0.00002 -0.00015 0.00040 -0.00030 0.00068 12 4PY 0.00008 0.00050 -0.00047 -0.00015 0.00180 13 4PZ 0.00003 -0.00356 -0.00175 -0.00196 -0.00175 14 5XX 0.00932 -0.00024 0.00009 0.00015 0.00004 15 5YY 0.00933 -0.00020 0.00010 0.00006 0.00014 16 5ZZ 0.00940 -0.00013 0.00000 -0.00002 0.00005 17 5XY 0.00000 0.00002 -0.00005 -0.00001 -0.00001 18 5XZ 0.00001 0.00000 0.00001 0.00001 -0.00002 19 5YZ 0.00001 -0.00002 -0.00002 -0.00003 -0.00007 20 2 C 1S -0.00001 0.00002 0.00040 0.00090 0.20417 21 2S 0.00008 0.00007 0.00016 0.00027 0.00981 22 2PX 0.00001 -0.00003 -0.00003 -0.00002 -0.00026 23 2PY 0.00004 -0.00008 -0.00006 -0.00007 -0.00036 24 2PZ -0.00001 -0.00005 -0.00005 -0.00001 0.00005 25 3S 0.00060 -0.00102 -0.00093 -0.00191 0.00540 26 3PX -0.00034 0.00015 0.00010 0.00076 0.00282 27 3PY -0.00105 0.00061 0.00099 0.00074 0.00565 28 3PZ 0.00041 0.00049 0.00020 0.00031 -0.00124 29 4XX 0.00001 0.00005 0.00004 0.00005 -0.00220 30 4YY -0.00014 0.00003 0.00001 0.00000 -0.00207 31 4ZZ -0.00005 0.00008 0.00005 0.00006 -0.00206 32 4XY -0.00003 0.00001 0.00001 0.00001 -0.00001 33 4XZ 0.00002 -0.00003 -0.00000 -0.00003 -0.00004 34 4YZ 0.00002 -0.00006 -0.00000 0.00001 0.00002 35 3 C 1S -0.00000 -0.00001 -0.00114 -0.00011 0.90656 36 2S -0.00000 -0.00000 -0.00002 0.00001 0.04544 37 2PX 0.00000 0.00004 0.00000 0.00000 -0.00015 38 2PY 0.00003 0.00004 0.00007 0.00000 0.00006 39 2PZ -0.00001 -0.00003 0.00006 0.00000 -0.00007 40 3S 0.00013 -0.00042 -0.00046 -0.00021 -0.01777 41 3PX -0.00008 -0.00023 0.00007 0.00021 0.00395 42 3PY 0.00016 -0.00062 -0.00055 -0.00001 -0.00246 43 3PZ -0.00011 0.00014 -0.00015 -0.00005 0.00159 44 4XX 0.00001 -0.00001 0.00000 -0.00002 -0.00854 45 4YY -0.00003 -0.00006 -0.00004 -0.00001 -0.00840 46 4ZZ -0.00001 -0.00001 0.00001 0.00000 -0.00864 47 4XY -0.00004 0.00001 -0.00000 0.00001 0.00007 48 4XZ 0.00003 0.00003 0.00003 0.00001 0.00001 49 4YZ -0.00001 -0.00000 0.00000 0.00000 -0.00009 50 4 C 1S -0.00001 -0.00000 -0.00005 0.00002 0.07914 51 2S -0.00003 -0.00004 -0.00002 0.00001 0.00329 52 2PX 0.00002 -0.00001 -0.00000 -0.00001 0.00014 53 2PY 0.00001 -0.00002 -0.00003 -0.00000 0.00028 54 2PZ 0.00000 0.00002 -0.00001 -0.00000 -0.00007 55 3S -0.00001 0.00063 0.00050 0.00009 0.00730 56 3PX -0.00013 -0.00005 -0.00016 -0.00002 -0.00356 57 3PY -0.00007 -0.00035 -0.00012 0.00012 -0.00218 58 3PZ 0.00000 0.00007 0.00018 -0.00000 0.00007 59 4XX -0.00001 -0.00000 0.00001 0.00000 -0.00094 60 4YY 0.00000 0.00002 0.00001 0.00000 -0.00115 61 4ZZ -0.00002 -0.00000 0.00001 0.00001 -0.00100 62 4XY 0.00000 0.00001 0.00000 -0.00000 -0.00001 63 4XZ 0.00000 0.00001 -0.00001 -0.00000 0.00001 64 4YZ -0.00001 -0.00001 -0.00002 -0.00000 0.00006 65 5 C 1S -0.00000 0.00000 0.00007 0.00013 0.03863 66 2S -0.00000 0.00001 0.00002 0.00002 0.00196 67 2PX -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 68 2PY 0.00001 -0.00000 0.00000 -0.00001 0.00006 69 2PZ -0.00000 0.00001 0.00001 0.00001 -0.00002 70 3S -0.00011 -0.00002 -0.00023 0.00010 -0.00469 71 3PX 0.00006 0.00009 0.00007 -0.00016 0.00051 72 3PY 0.00002 0.00012 0.00014 0.00011 0.00229 73 3PZ -0.00000 -0.00001 -0.00010 -0.00014 -0.00070 74 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00034 75 4YY -0.00001 0.00000 0.00000 0.00000 -0.00031 76 4ZZ -0.00001 0.00000 -0.00000 0.00001 -0.00036 77 4XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 78 4XZ 0.00000 -0.00000 -0.00001 0.00000 0.00001 79 4YZ -0.00000 0.00000 0.00001 0.00001 -0.00002 80 6 C 1S -0.00000 -0.00000 0.00005 0.00006 0.02968 81 2S -0.00002 -0.00001 -0.00001 -0.00002 0.00105 82 2PX -0.00001 0.00001 0.00000 0.00001 -0.00002 83 2PY 0.00002 0.00000 0.00000 -0.00002 0.00013 84 2PZ -0.00001 0.00002 0.00000 -0.00001 -0.00005 85 3S -0.00023 0.00024 0.00031 0.00057 0.00539 86 3PX 0.00014 -0.00001 0.00010 -0.00045 0.00179 87 3PY 0.00008 -0.00009 -0.00010 -0.00029 -0.00222 88 3PZ 0.00001 -0.00002 0.00006 0.00016 0.00113 89 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00037 90 4YY -0.00001 0.00001 -0.00000 0.00000 -0.00043 91 4ZZ -0.00002 -0.00001 -0.00001 0.00000 -0.00043 92 4XY 0.00001 -0.00000 -0.00000 0.00002 -0.00002 93 4XZ -0.00000 -0.00000 0.00000 -0.00001 0.00002 94 4YZ -0.00001 0.00000 0.00000 -0.00002 -0.00001 95 7 C 1S -0.00000 0.00000 0.00091 0.00100 0.33669 96 2S -0.00000 0.00002 0.00008 0.00011 0.01688 97 2PX 0.00000 0.00001 0.00001 -0.00005 0.00000 98 2PY 0.00000 -0.00000 -0.00002 0.00005 0.00003 99 2PZ 0.00000 -0.00004 -0.00002 0.00005 -0.00000 100 3S 0.00025 -0.00006 -0.00041 -0.00054 -0.00872 101 3PX 0.00025 -0.00002 -0.00025 0.00062 -0.00314 102 3PY 0.00042 -0.00019 -0.00011 -0.00084 -0.00139 103 3PZ -0.00014 0.00005 -0.00004 0.00011 -0.00019 104 4XX 0.00004 0.00000 0.00000 0.00004 -0.00315 105 4YY -0.00004 -0.00001 0.00002 -0.00000 -0.00309 106 4ZZ -0.00002 -0.00002 0.00001 0.00002 -0.00320 107 4XY 0.00002 -0.00002 -0.00001 -0.00005 0.00002 108 4XZ -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 109 4YZ 0.00001 0.00000 0.00001 0.00000 -0.00004 110 8 H 1S 0.00003 -0.00003 -0.00002 -0.00017 -0.00022 111 2S 0.00003 -0.00005 -0.00010 0.00077 -0.00028 112 9 H 1S 0.00001 -0.00001 0.00000 -0.00003 0.00004 113 2S 0.00006 -0.00000 0.00003 -0.00012 0.00076 114 10 H 1S 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 115 2S 0.00000 -0.00004 -0.00004 -0.00005 -0.00035 116 11 H 1S 0.00001 -0.00001 -0.00000 -0.00000 0.00003 117 2S 0.00008 0.00001 0.00002 -0.00002 0.00103 118 12 H 1S 0.00000 -0.00008 -0.00013 -0.00001 -0.00039 119 2S -0.00001 0.00010 0.00008 -0.00009 0.00037 120 13 C 1S -0.00000 0.00000 0.00046 0.05567 -0.00006 121 2S 0.00009 -0.00003 0.00020 0.00244 0.00004 122 2PX -0.00002 0.00004 0.00008 0.00019 -0.00000 123 2PY -0.00003 0.00004 -0.00001 0.00011 0.00002 124 2PZ -0.00003 -0.00006 -0.00001 0.00036 -0.00002 125 3S 0.00040 0.00052 -0.00112 0.00626 0.00010 126 3PX 0.00095 -0.00076 -0.00117 -0.00376 -0.00071 127 3PY 0.00035 -0.00035 -0.00008 -0.00132 -0.00041 128 3PZ 0.00085 0.00087 0.00033 -0.00346 -0.00032 129 4XX -0.00010 0.00007 0.00005 -0.00062 -0.00001 130 4YY -0.00005 0.00001 0.00007 -0.00060 -0.00001 131 4ZZ -0.00002 0.00003 0.00005 -0.00082 0.00002 132 4XY -0.00002 0.00000 -0.00001 -0.00001 -0.00001 133 4XZ -0.00008 -0.00002 -0.00001 -0.00000 -0.00000 134 4YZ -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 135 14 C 1S -0.00000 0.00002 0.00104 0.98895 -0.00041 136 2S -0.00002 0.00003 0.00011 0.04962 0.00003 137 2PX -0.00000 0.00006 -0.00000 -0.00008 0.00003 138 2PY -0.00001 0.00003 0.00006 0.00004 -0.00000 139 2PZ 0.00000 0.00006 -0.00000 0.00020 0.00004 140 3S 0.00051 0.00053 -0.00021 -0.01884 -0.00005 141 3PX -0.00033 -0.00053 0.00023 0.00284 -0.00038 142 3PY -0.00007 -0.00016 -0.00015 0.00052 -0.00010 143 3PZ 0.00034 -0.00034 0.00025 -0.00344 -0.00081 144 4XX -0.00002 0.00008 -0.00000 -0.00915 0.00004 145 4YY -0.00003 0.00004 0.00002 -0.00939 0.00002 146 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218 23 H 1S 0.53406 219 2S 0.32861 220 24 C 1S 1.99222 221 2S 0.70070 222 2PX 0.64847 223 2PY 0.69113 224 2PZ 0.73483 225 3S 0.58399 226 3PX 0.30226 227 3PY 0.28576 228 3PZ 0.17531 229 4XX -0.01088 230 4YY -0.00664 231 4ZZ -0.00068 232 4XY 0.00551 233 4XZ 0.00739 234 4YZ 0.00845 235 25 C 1S 1.99194 236 2S 0.71098 237 2PX 0.64699 238 2PY 0.69830 239 2PZ 0.72618 240 3S 0.52540 241 3PX 0.32762 242 3PY 0.29238 243 3PZ 0.23487 244 4XX -0.01261 245 4YY -0.00106 246 4ZZ 0.00023 247 4XY 0.00527 248 4XZ 0.00714 249 4YZ 0.01107 250 26 C 1S 1.99189 251 2S 0.71109 252 2PX 0.64993 253 2PY 0.69890 254 2PZ 0.72713 255 3S 0.51156 256 3PX 0.32232 257 3PY 0.25277 258 3PZ 0.24965 259 4XX -0.01239 260 4YY -0.00707 261 4ZZ 0.00812 262 4XY 0.00614 263 4XZ 0.00694 264 4YZ 0.00756 265 27 C 1S 1.99189 266 2S 0.71335 267 2PX 0.64229 268 2PY 0.69195 269 2PZ 0.73678 270 3S 0.51694 271 3PX 0.33881 272 3PY 0.27526 273 3PZ 0.20985 274 4XX -0.00960 275 4YY -0.00353 276 4ZZ -0.00171 277 4XY 0.00741 278 4XZ 0.00766 279 4YZ 0.00919 280 28 C 1S 1.99189 281 2S 0.71142 282 2PX 0.64962 283 2PY 0.69205 284 2PZ 0.73389 285 3S 0.51412 286 3PX 0.31918 287 3PY 0.28787 288 3PZ 0.21435 289 4XX -0.01268 290 4YY -0.00162 291 4ZZ 0.00026 292 4XY 0.00554 293 4XZ 0.00720 294 4YZ 0.01063 295 29 C 1S 1.99196 296 2S 0.71334 297 2PX 0.64096 298 2PY 0.68621 299 2PZ 0.74215 300 3S 0.53567 301 3PX 0.31198 302 3PY 0.25545 303 3PZ 0.27613 304 4XX -0.01217 305 4YY -0.00754 306 4ZZ 0.00881 307 4XY 0.00620 308 4XZ 0.00700 309 4YZ 0.00770 310 30 H 1S 0.52607 311 2S 0.29681 312 31 H 1S 0.53253 313 2S 0.32922 314 32 H 1S 0.53302 315 2S 0.33077 316 33 H 1S 0.53284 317 2S 0.33246 318 34 H 1S 0.53303 319 2S 0.32408 320 35 O 1S 1.99250 321 2S 0.91492 322 2PX 0.99364 323 2PY 0.98904 324 2PZ 0.87638 325 3S 0.99256 326 3PX 0.67712 327 3PY 0.67686 328 3PZ 0.44813 329 4XX -0.00974 330 4YY -0.00986 331 4ZZ 0.01432 332 4XY 0.00011 333 4XZ 0.00685 334 4YZ 0.00698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.074810 0.202159 -0.032264 0.001559 -0.000621 0.001882 2 C 0.202159 5.190565 0.503676 -0.025770 -0.038299 -0.027679 3 C -0.032264 0.503676 4.931028 0.521928 -0.027840 -0.043948 4 C 0.001559 -0.025770 0.521928 4.877328 0.543790 -0.028704 5 C -0.000621 -0.038299 -0.027840 0.543790 4.848600 0.547885 6 C 0.001882 -0.027679 -0.043948 -0.028704 0.547885 4.880279 7 C -0.028244 0.505346 -0.018597 -0.046059 -0.028273 0.511137 8 H -0.007408 -0.052111 0.005676 0.000320 0.004582 -0.042236 9 H -0.000057 0.004696 0.000684 0.004534 -0.043391 0.360237 10 H 0.000011 0.000546 0.004903 -0.043086 0.359210 -0.042781 11 H -0.000083 0.004812 -0.041515 0.359883 -0.043500 0.004499 12 H -0.004081 -0.050695 0.360864 -0.042271 0.004557 0.000319 13 C 0.220763 -0.043213 0.001396 -0.000089 -0.000001 0.000524 14 C -0.016577 0.000235 0.000053 -0.000003 -0.000001 0.000034 15 C -0.000584 0.000020 0.000002 -0.000000 0.000000 -0.000002 16 C -0.000490 0.000009 -0.000000 0.000000 0.000000 -0.000000 17 C 0.007039 -0.000066 0.000000 -0.000000 0.000000 -0.000000 18 C -0.021645 -0.000511 -0.000014 0.000000 0.000000 -0.000000 19 H -0.002720 0.000171 -0.000003 0.000000 -0.000000 0.000000 20 H -0.000068 0.000001 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000014 0.000000 0.000000 -0.000000 0.000000 0.000000 22 H -0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.002123 0.001185 -0.000133 0.000003 -0.000002 0.000007 24 C 0.206987 -0.040540 -0.001700 0.000257 0.000010 -0.000114 25 C -0.018243 -0.000622 -0.002043 -0.000048 0.000003 -0.000001 26 C -0.000138 0.000248 -0.000011 0.000000 -0.000000 -0.000000 27 C -0.000387 0.000008 0.000005 -0.000000 0.000000 0.000000 28 C 0.006464 -0.000060 -0.000018 -0.000000 0.000000 -0.000000 29 C -0.021335 0.001835 0.000132 0.000004 0.000000 0.000000 30 H -0.000818 0.000262 -0.000012 0.000000 0.000000 0.000000 31 H -0.000093 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000014 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H -0.000010 -0.000002 -0.000002 -0.000000 -0.000000 0.000000 34 H -0.003241 0.006382 0.002238 0.000016 -0.000022 0.000018 35 O 0.606240 -0.037653 -0.001711 -0.000027 -0.000001 -0.000031 7 8 9 10 11 12 1 P -0.028244 -0.007408 -0.000057 0.000011 -0.000083 -0.004081 2 C 0.505346 -0.052111 0.004696 0.000546 0.004812 -0.050695 3 C -0.018597 0.005676 0.000684 0.004903 -0.041515 0.360864 4 C -0.046059 0.000320 0.004534 -0.043086 0.359883 -0.042271 5 C -0.028273 0.004582 -0.043391 0.359210 -0.043500 0.004557 6 C 0.511137 -0.042236 0.360237 -0.042781 0.004499 0.000319 7 C 4.947817 0.360633 -0.041783 0.004869 0.000710 0.005681 8 H 0.360633 0.572159 -0.005247 -0.000170 0.000017 -0.000142 9 H -0.041783 -0.005247 0.589211 -0.005576 -0.000176 0.000016 10 H 0.004869 -0.000170 -0.005576 0.590547 -0.005548 -0.000169 11 H 0.000710 0.000017 -0.000176 -0.005548 0.588277 -0.005288 12 H 0.005681 -0.000142 0.000016 -0.000169 -0.005288 0.568687 13 C -0.000521 0.008622 0.000005 0.000000 0.000000 0.000060 14 C -0.002260 0.002492 0.000000 0.000000 0.000000 -0.000006 15 C -0.000084 0.000253 0.000000 0.000000 0.000000 0.000000 16 C 0.000008 -0.000052 -0.000000 -0.000000 -0.000000 -0.000000 17 C -0.000018 0.000046 -0.000000 -0.000000 0.000000 0.000000 18 C -0.000263 0.000644 -0.000000 0.000000 0.000000 0.000001 19 H -0.000044 -0.000057 -0.000000 0.000000 -0.000000 -0.000000 20 H -0.000000 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 22 H -0.000003 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000426 -0.000320 -0.000001 0.000000 -0.000000 -0.000005 24 C 0.000373 0.000135 0.000000 0.000000 0.000001 0.006113 25 C 0.000001 -0.000021 0.000000 -0.000000 0.000000 0.001406 26 C 0.000004 0.000000 0.000000 0.000000 0.000000 -0.000039 27 C -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000024 28 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000004 29 C -0.000022 -0.000000 -0.000000 0.000000 -0.000000 0.000093 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000028 31 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000002 34 H 0.000011 -0.000021 -0.000001 0.000000 -0.000003 -0.000365 35 O -0.001305 -0.000017 0.000000 -0.000000 0.000000 -0.000149 13 14 15 16 17 18 1 P 0.220763 -0.016577 -0.000584 -0.000490 0.007039 -0.021645 2 C -0.043213 0.000235 0.000020 0.000009 -0.000066 -0.000511 3 C 0.001396 0.000053 0.000002 -0.000000 0.000000 -0.000014 4 C -0.000089 -0.000003 -0.000000 0.000000 -0.000000 0.000000 5 C -0.000001 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000524 0.000034 -0.000002 -0.000000 -0.000000 -0.000000 7 C -0.000521 -0.002260 -0.000084 0.000008 -0.000018 -0.000263 8 H 0.008622 0.002492 0.000253 -0.000052 0.000046 0.000644 9 H 0.000005 0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000060 -0.000006 0.000000 -0.000000 0.000000 0.000001 13 C 5.215436 0.467041 -0.022448 -0.037226 -0.036050 0.530263 14 C 0.467041 4.957139 0.519698 -0.029515 -0.045446 -0.024134 15 C -0.022448 0.519698 4.877883 0.544711 -0.028843 -0.044004 16 C -0.037226 -0.029515 0.544711 4.851128 0.543258 -0.025996 17 C -0.036050 -0.045446 -0.028843 0.543258 4.909995 0.494315 18 C 0.530263 -0.024134 -0.044004 -0.025996 0.494315 4.926387 19 H -0.046224 0.005978 0.000224 0.004219 -0.042870 0.358259 20 H 0.004699 0.000737 0.004531 -0.044323 0.360813 -0.041791 21 H 0.000544 0.004937 -0.043070 0.359561 -0.042832 0.004640 22 H 0.004414 -0.041316 0.359459 -0.042995 0.004579 0.000622 23 H -0.056003 0.357289 -0.043016 0.004697 0.000367 0.005541 24 C -0.039475 -0.001931 0.000029 0.000001 -0.000073 0.000155 25 C -0.002408 -0.001740 0.000048 0.000002 -0.000002 0.000013 26 C -0.000077 -0.000054 -0.000001 0.000000 -0.000000 0.000003 27 C 0.000005 0.000001 -0.000000 -0.000000 0.000000 0.000000 28 C -0.000095 -0.000009 -0.000000 0.000000 -0.000000 -0.000007 29 C -0.002841 -0.000104 -0.000002 0.000000 -0.000006 -0.000032 30 H -0.000246 -0.000005 0.000001 0.000000 0.000002 0.000014 31 H 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 33 H 0.000000 0.000004 0.000000 -0.000000 0.000000 -0.000000 34 H -0.000030 -0.000837 0.000026 -0.000000 0.000000 -0.000001 35 O -0.049489 0.000338 -0.000023 -0.000004 0.000452 0.001402 19 20 21 22 23 24 1 P -0.002720 -0.000068 0.000014 -0.000004 -0.002123 0.206987 2 C 0.000171 0.000001 0.000000 -0.000000 0.001185 -0.040540 3 C -0.000003 -0.000000 0.000000 -0.000000 -0.000133 -0.001700 4 C 0.000000 0.000000 -0.000000 0.000000 0.000003 0.000257 5 C -0.000000 0.000000 0.000000 0.000000 -0.000002 0.000010 6 C 0.000000 -0.000000 0.000000 -0.000000 0.000007 -0.000114 7 C -0.000044 -0.000000 -0.000000 -0.000003 0.000426 0.000373 8 H -0.000057 -0.000001 0.000000 -0.000002 -0.000320 0.000135 9 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001 12 H -0.000000 -0.000000 0.000000 -0.000000 -0.000005 0.006113 13 C -0.046224 0.004699 0.000544 0.004414 -0.056003 -0.039475 14 C 0.005978 0.000737 0.004937 -0.041316 0.357289 -0.001931 15 C 0.000224 0.004531 -0.043070 0.359459 -0.043016 0.000029 16 C 0.004219 -0.044323 0.359561 -0.042995 0.004697 0.000001 17 C -0.042870 0.360813 -0.042832 0.004579 0.000367 -0.000073 18 C 0.358259 -0.041791 0.004640 0.000622 0.005541 0.000155 19 H 0.533683 -0.004714 -0.000150 0.000015 -0.000144 0.000174 20 H -0.004714 0.587878 -0.005614 -0.000174 0.000017 0.000001 21 H -0.000150 -0.005614 0.591590 -0.005522 -0.000175 0.000000 22 H 0.000015 -0.000174 -0.005522 0.591830 -0.005635 0.000001 23 H -0.000144 0.000017 -0.000175 -0.005635 0.593561 0.000795 24 C 0.000174 0.000001 0.000000 0.000001 0.000795 5.236378 25 C -0.000003 0.000000 0.000000 -0.000000 0.003841 0.468230 26 C 0.000000 0.000000 0.000000 0.000000 0.000309 -0.024436 27 C 0.000000 -0.000000 0.000000 -0.000000 -0.000005 -0.036891 28 C 0.000000 0.000000 -0.000000 0.000000 -0.000007 -0.035872 29 C -0.000004 0.000000 -0.000000 0.000000 0.000027 0.522327 30 H -0.000010 -0.000000 0.000000 -0.000000 -0.000005 -0.048187 31 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.004719 32 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000524 33 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000011 0.004381 34 H -0.000000 0.000000 0.000000 -0.000002 0.002169 -0.056253 35 O 0.013036 0.000002 0.000000 0.000000 0.000013 -0.048296 25 26 27 28 29 30 1 P -0.018243 -0.000138 -0.000387 0.006464 -0.021335 -0.000818 2 C -0.000622 0.000248 0.000008 -0.000060 0.001835 0.000262 3 C -0.002043 -0.000011 0.000005 -0.000018 0.000132 -0.000012 4 C -0.000048 0.000000 -0.000000 -0.000000 0.000004 0.000000 5 C 0.000003 -0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 7 C 0.000001 0.000004 -0.000000 0.000000 -0.000022 0.000000 8 H -0.000021 0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H 0.001406 -0.000039 -0.000024 0.000004 0.000093 -0.000028 13 C -0.002408 -0.000077 0.000005 -0.000095 -0.002841 -0.000246 14 C -0.001740 -0.000054 0.000001 -0.000009 -0.000104 -0.000005 15 C 0.000048 -0.000001 -0.000000 -0.000000 -0.000002 0.000001 16 C 0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 17 C -0.000002 -0.000000 0.000000 -0.000000 -0.000006 0.000002 18 C 0.000013 0.000003 0.000000 -0.000007 -0.000032 0.000014 19 H -0.000003 0.000000 0.000000 0.000000 -0.000004 -0.000010 20 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.003841 0.000309 -0.000005 -0.000007 0.000027 -0.000005 24 C 0.468230 -0.024436 -0.036891 -0.035872 0.522327 -0.048187 25 C 4.968787 0.516122 -0.029744 -0.046303 -0.022085 0.006053 26 C 0.516122 4.877748 0.547770 -0.028715 -0.043402 0.000248 27 C -0.029744 0.547770 4.847797 0.542874 -0.026390 0.004275 28 C -0.046303 -0.028715 0.542874 4.903964 0.501301 -0.042728 29 C -0.022085 -0.043402 -0.026390 0.501301 4.924371 0.358291 30 H 0.006053 0.000248 0.004275 -0.042728 0.358291 0.539561 31 H 0.000751 0.004502 -0.044233 0.360528 -0.041496 -0.004835 32 H 0.004980 -0.043163 0.359634 -0.042929 0.004679 -0.000152 33 H -0.041555 0.359343 -0.042644 0.004568 0.000635 0.000015 34 H 0.358936 -0.041707 0.004485 0.000406 0.005466 -0.000142 35 O 0.000335 -0.000021 -0.000003 0.000372 0.002410 0.011321 31 32 33 34 35 1 P -0.000093 0.000014 -0.000010 -0.003241 0.606240 2 C 0.000000 0.000000 -0.000002 0.006382 -0.037653 3 C 0.000000 0.000000 -0.000002 0.002238 -0.001711 4 C 0.000000 0.000000 -0.000000 0.000016 -0.000027 5 C -0.000000 0.000000 -0.000000 -0.000022 -0.000001 6 C 0.000000 -0.000000 0.000000 0.000018 -0.000031 7 C -0.000000 0.000000 -0.000000 0.000011 -0.001305 8 H -0.000000 0.000000 -0.000000 -0.000021 -0.000017 9 H -0.000000 0.000000 -0.000000 -0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000003 0.000000 12 H -0.000000 0.000000 -0.000002 -0.000365 -0.000149 13 C 0.000001 0.000000 0.000000 -0.000030 -0.049489 14 C 0.000000 -0.000000 0.000004 -0.000837 0.000338 15 C 0.000000 -0.000000 0.000000 0.000026 -0.000023 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000004 17 C 0.000000 -0.000000 0.000000 0.000000 0.000452 18 C -0.000000 0.000000 -0.000000 -0.000001 0.001402 19 H -0.000000 0.000000 -0.000000 -0.000000 0.013036 20 H -0.000000 0.000000 -0.000000 0.000000 0.000002 21 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 H -0.000000 -0.000000 -0.000000 -0.000002 0.000000 23 H 0.000000 -0.000000 -0.000011 0.002169 0.000013 24 C 0.004719 0.000524 0.004381 -0.056253 -0.048296 25 C 0.000751 0.004980 -0.041555 0.358936 0.000335 26 C 0.004502 -0.043163 0.359343 -0.041707 -0.000021 27 C -0.044233 0.359634 -0.042644 0.004485 -0.000003 28 C 0.360528 -0.042929 0.004568 0.000406 0.000372 29 C -0.041496 0.004679 0.000635 0.005466 0.002410 30 H -0.004835 -0.000152 0.000015 -0.000142 0.011321 31 H 0.587665 -0.005606 -0.000175 0.000018 0.000001 32 H -0.005606 0.591550 -0.005567 -0.000174 0.000000 33 H -0.000175 -0.005567 0.591747 -0.005419 0.000000 34 H 0.000018 -0.000174 -0.005419 0.585135 0.000021 35 O 0.000001 0.000000 0.000000 0.000021 8.072593 Mulliken charges: 1 1 P 0.833293 2 C -0.104932 3 C -0.162774 4 C -0.123566 5 C -0.126686 6 C -0.121325 7 C -0.169540 8 H 0.152226 9 H 0.136849 10 H 0.137244 11 H 0.137912 12 H 0.155465 13 C -0.117339 14 C -0.152040 15 C -0.124806 16 C -0.126992 17 C -0.124659 18 C -0.163863 19 H 0.181183 20 H 0.138007 21 H 0.136076 22 H 0.134733 23 H 0.137336 24 C -0.117823 25 C -0.164691 26 C -0.124531 27 C -0.126533 28 C -0.123737 29 C -0.163851 30 H 0.177124 31 H 0.138254 32 H 0.136209 33 H 0.134695 34 H 0.142892 35 O -0.569807 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.833293 2 C -0.104932 3 C -0.007309 4 C 0.014345 5 C 0.010558 6 C 0.015524 7 C -0.017315 13 C -0.117339 14 C -0.014704 15 C 0.009927 16 C 0.009084 17 C 0.013347 18 C 0.017320 24 C -0.117823 25 C -0.021799 26 C 0.010164 27 C 0.009676 28 C 0.014516 29 C 0.013273 35 O -0.569807 Electronic spatial extent (au): = 5737.5155 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1420 Y= 0.2363 Z= -4.1773 Tot= 4.1864 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.9168 YY= -110.4307 ZZ= -127.0449 XY= -0.5725 XZ= -0.5952 YZ= -2.8755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5474 YY= 4.0334 ZZ= -12.5808 XY= -0.5725 XZ= -0.5952 YZ= -2.8755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.2603 YYY= 33.2599 ZZZ= -29.4110 XYY= 32.1093 XXY= -21.3272 XXZ= -2.4225 XZZ= -5.2258 YZZ= -15.6400 YYZ= -2.4294 XYZ= 2.3493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3284.8084 YYYY= -3142.7632 ZZZZ= -980.1794 XXXY= 66.4754 XXXZ= -18.7322 YYYX= -58.2486 YYYZ= -100.9895 ZZZX= -6.5065 ZZZY= 5.3517 XXYY= -1029.7783 XXZZ= -681.8514 YYZZ= -729.1147 XXYZ= 24.0683 YYXZ= 4.7586 ZZXY= -10.8797 N-N= 1.570545187365D+03 E-N=-5.738369086253D+03 KE= 1.102730495721D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.154180 106.044518 2 O -19.081850 29.027658 3 O -10.202287 15.879577 4 O -10.201977 15.879690 5 O -10.201582 15.877927 6 O -10.201451 15.879114 7 O -10.200885 15.878407 8 O -10.199906 15.885334 9 O -10.199429 15.877397 10 O -10.199142 15.877666 11 O -10.198246 15.881163 12 O -10.198210 15.883424 13 O -10.198174 15.883848 14 O -10.197801 15.883212 15 O -10.197761 15.881666 16 O -10.197297 15.882125 17 O -10.196054 15.876376 18 O -10.195488 15.887016 19 O -10.195457 15.877093 20 O -10.194774 15.886060 21 O -6.611267 15.685934 22 O -4.773769 14.704209 23 O -4.773683 14.698732 24 O -4.773234 14.694224 25 O -0.943059 2.660562 26 O -0.861519 1.536369 27 O -0.857264 1.500096 28 O -0.856700 1.494149 29 O -0.770431 1.647349 30 O -0.753775 1.593773 31 O -0.750720 1.610419 32 O -0.750033 1.608424 33 O -0.748327 1.636706 34 O -0.746999 1.640806 35 O -0.647569 1.705832 36 O -0.614075 1.446852 37 O -0.611606 1.458715 38 O -0.608605 1.474563 39 O -0.603074 1.510074 40 O -0.599220 1.517865 41 O -0.558762 1.405559 42 O -0.524643 0.989129 43 O -0.522776 1.001559 44 O -0.501270 1.331702 45 O -0.464263 1.371612 46 O -0.462946 1.394704 47 O -0.455114 1.437913 48 O -0.453038 1.404537 49 O -0.451335 1.413931 50 O -0.447771 1.327435 51 O -0.428683 1.219901 52 O -0.426830 1.220661 53 O -0.424949 1.243389 54 O -0.423006 1.311061 55 O -0.413995 1.392023 56 O -0.384573 1.556342 57 O -0.373903 1.081367 58 O -0.371004 1.082863 59 O -0.368292 0.990588 60 O -0.355681 1.539752 61 O -0.352859 1.405978 62 O -0.348186 1.399149 63 O -0.344200 1.533266 64 O -0.338509 1.614402 65 O -0.338043 1.938027 66 O -0.272745 1.268002 67 O -0.264031 1.428186 68 O -0.260924 1.196907 69 O -0.256659 1.155204 70 O -0.256183 1.422012 71 O -0.253618 1.458964 72 O -0.250744 1.336718 73 O -0.247736 1.737481 74 V -0.031204 1.348590 75 V -0.026624 1.386139 76 V -0.015287 1.343120 77 V -0.012228 1.342608 78 V -0.006952 1.381139 79 V 0.001364 1.417390 80 V 0.077097 1.219465 81 V 0.091261 1.074657 82 V 0.094501 1.598465 83 V 0.096763 1.177531 84 V 0.121424 1.601039 85 V 0.126447 1.591393 86 V 0.127157 1.036852 87 V 0.139632 1.053805 88 V 0.142201 1.463022 89 V 0.147124 1.041660 90 V 0.153612 1.666880 91 V 0.157202 1.117450 92 V 0.165171 1.436335 93 V 0.171108 1.313667 94 V 0.175780 1.334074 95 V 0.180726 1.833521 96 V 0.181978 1.448174 97 V 0.191771 1.600909 98 V 0.195141 1.322996 99 V 0.199970 1.377103 100 V 0.208882 1.529529 101 V 0.225875 1.589744 102 V 0.256320 1.393969 103 V 0.274049 1.642139 104 V 0.284578 1.533543 105 V 0.293689 1.539221 106 V 0.296975 1.413495 107 V 0.299241 1.491675 108 V 0.305207 1.505481 109 V 0.309309 1.615828 110 V 0.315441 1.656765 111 V 0.319273 1.551698 112 V 0.326018 1.675175 113 V 0.332866 1.698816 114 V 0.362271 2.231486 115 V 0.396071 2.140263 116 V 0.400955 1.782441 117 V 0.443183 2.139967 118 V 0.447047 1.726515 119 V 0.500875 2.112019 120 V 0.517513 1.959237 121 V 0.523187 2.039453 122 V 0.524543 2.003857 123 V 0.534624 1.964210 124 V 0.537765 2.070551 125 V 0.538203 1.973655 126 V 0.540075 2.057943 127 V 0.545480 2.089626 128 V 0.549587 2.413092 129 V 0.557605 2.387578 130 V 0.559794 2.545463 131 V 0.565466 2.428067 132 V 0.571281 2.229470 133 V 0.578475 2.365757 134 V 0.584641 2.214564 135 V 0.588641 2.087187 136 V 0.591358 2.139005 137 V 0.595193 2.203099 138 V 0.598864 2.177875 139 V 0.601464 2.045842 140 V 0.603339 2.088857 141 V 0.604289 2.184598 142 V 0.605244 2.097843 143 V 0.608942 2.103443 144 V 0.612848 2.054606 145 V 0.614522 2.215430 146 V 0.615626 2.047066 147 V 0.635071 2.355999 148 V 0.638080 2.224730 149 V 0.644359 2.339032 150 V 0.652144 2.262139 151 V 0.654764 2.207921 152 V 0.693890 2.237640 153 V 0.704439 2.267135 154 V 0.724769 2.332468 155 V 0.751110 2.338667 156 V 0.775508 2.414622 157 V 0.779072 2.366321 158 V 0.793628 2.345536 159 V 0.808925 2.581365 160 V 0.819979 2.668025 161 V 0.828622 2.469993 162 V 0.831223 2.773908 163 V 0.832533 2.706421 164 V 0.835124 2.539411 165 V 0.839301 2.651203 166 V 0.840361 2.619356 167 V 0.842134 2.542908 168 V 0.843478 2.629587 169 V 0.850338 2.572298 170 V 0.858121 2.481372 171 V 0.865663 2.459797 172 V 0.877946 2.571108 173 V 0.892965 2.582703 174 V 0.901749 2.551099 175 V 0.906974 2.474911 176 V 0.908039 2.654908 177 V 0.917963 2.594802 178 V 0.930523 2.515474 179 V 0.932635 2.563980 180 V 0.936467 2.640928 181 V 0.941414 2.717849 182 V 0.946225 2.608240 183 V 0.958252 2.676013 184 V 0.965342 2.675680 185 V 0.977925 2.600735 186 V 0.986690 2.471107 187 V 1.004080 2.482966 188 V 1.026201 2.359801 189 V 1.036109 2.330379 190 V 1.041718 2.422936 191 V 1.063456 2.492433 192 V 1.073884 2.232306 193 V 1.097610 2.355317 194 V 1.112073 2.366989 195 V 1.119706 2.593822 196 V 1.123585 2.406619 197 V 1.134450 2.341019 198 V 1.161689 2.391056 199 V 1.165966 2.409696 200 V 1.166545 2.472628 201 V 1.181728 2.896542 202 V 1.205797 2.788412 203 V 1.222149 2.856214 204 V 1.231233 2.899536 205 V 1.252703 2.420795 206 V 1.261103 2.639607 207 V 1.270881 2.624130 208 V 1.275039 2.823637 209 V 1.295752 2.807436 210 V 1.336415 2.550362 211 V 1.343905 2.568910 212 V 1.356282 2.528612 213 V 1.404227 2.563236 214 V 1.409008 2.598926 215 V 1.425953 2.652986 216 V 1.431698 2.611987 217 V 1.439884 2.600148 218 V 1.451246 2.663667 219 V 1.458972 2.645042 220 V 1.468946 2.670432 221 V 1.474687 2.679915 222 V 1.481064 2.675477 223 V 1.485625 2.680647 224 V 1.487311 2.675662 225 V 1.489147 2.680325 226 V 1.503499 2.693623 227 V 1.504329 2.739093 228 V 1.505967 2.690323 229 V 1.507612 2.710350 230 V 1.512076 2.787286 231 V 1.552251 2.742198 232 V 1.591273 2.843508 233 V 1.623468 2.839582 234 V 1.681782 2.821237 235 V 1.755779 2.950214 236 V 1.761445 2.977267 237 V 1.789235 3.154068 238 V 1.797719 3.233374 239 V 1.807235 3.188657 240 V 1.816670 3.161101 241 V 1.833042 3.244138 242 V 1.847222 3.228348 243 V 1.859919 3.285595 244 V 1.883654 3.169108 245 V 1.891457 3.228062 246 V 1.901524 3.253299 247 V 1.908746 3.146960 248 V 1.916187 3.114079 249 V 1.968158 3.498595 250 V 1.975629 3.486983 251 V 1.980290 3.508080 252 V 1.990393 3.482574 253 V 1.994456 3.505175 254 V 2.004468 3.464708 255 V 2.047827 3.521488 256 V 2.064196 3.476439 257 V 2.076840 3.656763 258 V 2.089216 3.627210 259 V 2.093245 3.534763 260 V 2.112529 3.560147 261 V 2.122851 3.499342 262 V 2.134474 3.441824 263 V 2.135473 3.497960 264 V 2.144017 3.432272 265 V 2.144488 3.395660 266 V 2.146146 3.375091 267 V 2.149187 3.492127 268 V 2.150717 3.552168 269 V 2.152429 3.491588 270 V 2.159293 3.509062 271 V 2.164624 3.467210 272 V 2.172729 3.492143 273 V 2.186020 3.486268 274 V 2.201323 3.534977 275 V 2.289578 3.552657 276 V 2.292902 3.558164 277 V 2.293402 3.560070 278 V 2.300964 3.560618 279 V 2.303303 3.561079 280 V 2.305918 3.559246 281 V 2.318196 3.546672 282 V 2.323140 3.559324 283 V 2.332563 3.580382 284 V 2.525429 4.062714 285 V 2.534619 4.071207 286 V 2.554652 4.066959 287 V 2.568646 4.036637 288 V 2.576818 4.019590 289 V 2.587889 4.073785 290 V 2.639872 3.940576 291 V 2.641484 3.935890 292 V 2.642712 3.938073 293 V 2.648482 4.519684 294 V 2.672761 4.438667 295 V 2.674475 4.433191 296 V 2.692495 4.482398 297 V 2.706550 4.499864 298 V 2.710466 4.506858 299 V 2.726295 4.536426 300 V 2.736737 4.552032 301 V 2.738643 4.425546 302 V 2.748538 4.426266 303 V 2.756535 4.563691 304 V 2.765394 4.516958 305 V 2.770587 4.482119 306 V 2.789902 4.262690 307 V 2.800127 4.273446 308 V 2.868981 4.694251 309 V 3.020769 4.933412 310 V 3.030526 4.934112 311 V 3.041826 4.937716 312 V 3.346449 5.937749 313 V 3.381597 5.220942 314 V 3.382772 5.227113 315 V 3.610118 9.755462 316 V 3.986219 10.656078 317 V 4.083108 10.203011 318 V 4.084411 10.196092 319 V 4.088227 10.202024 320 V 4.109517 10.191961 321 V 4.117300 10.207649 322 V 4.119610 10.239227 323 V 4.161363 10.269905 324 V 4.179528 10.283369 325 V 4.230861 10.323055 326 V 4.322825 10.149093 327 V 4.331733 10.149786 328 V 4.342263 10.165610 329 V 4.346745 10.152298 330 V 4.383370 10.268907 331 V 4.407640 10.457258 332 V 4.656969 10.410321 333 V 4.666906 10.424411 334 V 4.677996 10.421071 Total kinetic energy from orbitals= 1.102730495721D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C18H15OP Storage needed: 338712 in NPA, 448470 in NBO ( 104851125 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.02652 2 P 1 S Cor( 2S) 1.99839 -7.54896 3 P 1 S Val( 3S) 0.89949 -0.28674 4 P 1 S Ryd( 4S) 0.00620 0.80643 5 P 1 S Ryd( 5S) 0.00006 3.50522 6 P 1 px Cor( 2p) 1.99983 -4.76390 7 P 1 px Val( 3p) 0.71992 -0.01410 8 P 1 px Ryd( 4p) 0.00754 0.52076 9 P 1 py Cor( 2p) 1.99983 -4.76400 10 P 1 py Val( 3p) 0.71870 -0.01554 11 P 1 py Ryd( 4p) 0.00695 0.47993 12 P 1 pz Cor( 2p) 1.99985 -4.76025 13 P 1 pz Val( 3p) 0.52959 0.02589 14 P 1 pz Ryd( 4p) 0.00857 0.61607 15 P 1 dxy Ryd( 3d) 0.00715 0.99884 16 P 1 dxz Ryd( 3d) 0.02352 1.02593 17 P 1 dyz Ryd( 3d) 0.02369 0.93333 18 P 1 dx2y2 Ryd( 3d) 0.00935 0.93396 19 P 1 dz2 Ryd( 3d) 0.00967 1.18113 20 C 2 S Cor( 1S) 1.99889 -10.05620 21 C 2 S Val( 2S) 0.99282 -0.21546 22 C 2 S Ryd( 3S) 0.00294 1.15266 23 C 2 S Ryd( 4S) 0.00006 4.32082 24 C 2 px Val( 2p) 1.10922 -0.07966 25 C 2 px Ryd( 3p) 0.00516 0.96701 26 C 2 py Val( 2p) 1.23322 -0.14879 27 C 2 py Ryd( 3p) 0.00916 1.11265 28 C 2 pz Val( 2p) 1.08200 -0.12376 29 C 2 pz Ryd( 3p) 0.00183 0.78893 30 C 2 dxy Ryd( 3d) 0.00059 2.37682 31 C 2 dxz Ryd( 3d) 0.00054 2.03205 32 C 2 dyz Ryd( 3d) 0.00037 2.05031 33 C 2 dx2y2 Ryd( 3d) 0.00058 2.30404 34 C 2 dz2 Ryd( 3d) 0.00039 2.15609 35 C 3 S Cor( 1S) 1.99904 -10.05039 36 C 3 S Val( 2S) 0.95237 -0.16952 37 C 3 S Ryd( 3S) 0.00083 1.17035 38 C 3 S Ryd( 4S) 0.00005 4.07651 39 C 3 px Val( 2p) 1.13212 -0.05691 40 C 3 px Ryd( 3p) 0.00497 0.91980 41 C 3 py Val( 2p) 1.10999 -0.05828 42 C 3 py Ryd( 3p) 0.00445 0.89764 43 C 3 pz Val( 2p) 0.99508 -0.10156 44 C 3 pz Ryd( 3p) 0.00161 0.70252 45 C 3 dxy Ryd( 3d) 0.00084 2.32912 46 C 3 dxz Ryd( 3d) 0.00050 1.96630 47 C 3 dyz Ryd( 3d) 0.00051 2.03634 48 C 3 dx2y2 Ryd( 3d) 0.00062 2.37558 49 C 3 dz2 Ryd( 3d) 0.00040 2.14188 50 C 4 S Cor( 1S) 1.99909 -10.05098 51 C 4 S Val( 2S) 0.96211 -0.17476 52 C 4 S Ryd( 3S) 0.00064 1.21350 53 C 4 S Ryd( 4S) 0.00004 3.99158 54 C 4 px Val( 2p) 1.18275 -0.06034 55 C 4 px Ryd( 3p) 0.00528 1.07190 56 C 4 py Val( 2p) 1.06824 -0.04771 57 C 4 py Ryd( 3p) 0.00422 0.72415 58 C 4 pz Val( 2p) 1.00504 -0.09846 59 C 4 pz Ryd( 3p) 0.00110 0.63112 60 C 4 dxy Ryd( 3d) 0.00069 2.30633 61 C 4 dxz Ryd( 3d) 0.00038 1.91663 62 C 4 dyz Ryd( 3d) 0.00045 2.10211 63 C 4 dx2y2 Ryd( 3d) 0.00076 2.30027 64 C 4 dz2 Ryd( 3d) 0.00048 2.14340 65 C 5 S Cor( 1S) 1.99910 -10.05387 66 C 5 S Val( 2S) 0.96573 -0.17838 67 C 5 S Ryd( 3S) 0.00056 1.21139 68 C 5 S Ryd( 4S) 0.00004 3.98251 69 C 5 px Val( 2p) 1.06800 -0.04378 70 C 5 px Ryd( 3p) 0.00430 0.70765 71 C 5 py Val( 2p) 1.17234 -0.06472 72 C 5 py Ryd( 3p) 0.00477 1.05469 73 C 5 pz Val( 2p) 0.99848 -0.10068 74 C 5 pz Ryd( 3p) 0.00116 0.65750 75 C 5 dxy Ryd( 3d) 0.00066 2.31927 76 C 5 dxz Ryd( 3d) 0.00051 2.02925 77 C 5 dyz Ryd( 3d) 0.00045 1.96099 78 C 5 dx2y2 Ryd( 3d) 0.00077 2.30753 79 C 5 dz2 Ryd( 3d) 0.00042 2.12769 80 C 6 S Cor( 1S) 1.99909 -10.05103 81 C 6 S Val( 2S) 0.96191 -0.17473 82 C 6 S Ryd( 3S) 0.00064 1.21220 83 C 6 S Ryd( 4S) 0.00004 3.99603 84 C 6 px Val( 2p) 1.13124 -0.05289 85 C 6 px Ryd( 3p) 0.00485 0.91210 86 C 6 py Val( 2p) 1.10400 -0.05263 87 C 6 py Ryd( 3p) 0.00454 0.83923 88 C 6 pz Val( 2p) 1.02113 -0.10090 89 C 6 pz Ryd( 3p) 0.00124 0.67769 90 C 6 dxy Ryd( 3d) 0.00078 2.31973 91 C 6 dxz Ryd( 3d) 0.00051 1.94749 92 C 6 dyz Ryd( 3d) 0.00048 2.03594 93 C 6 dx2y2 Ryd( 3d) 0.00061 2.33035 94 C 6 dz2 Ryd( 3d) 0.00037 2.13472 95 C 7 S Cor( 1S) 1.99903 -10.04981 96 C 7 S Val( 2S) 0.95238 -0.16903 97 C 7 S Ryd( 3S) 0.00082 1.18228 98 C 7 S Ryd( 4S) 0.00004 4.06138 99 C 7 px Val( 2p) 1.18933 -0.06363 100 C 7 px Ryd( 3p) 0.00580 1.07093 101 C 7 py Val( 2p) 1.06949 -0.05251 102 C 7 py Ryd( 3p) 0.00380 0.79537 103 C 7 pz Val( 2p) 0.98270 -0.10015 104 C 7 pz Ryd( 3p) 0.00114 0.65112 105 C 7 dxy Ryd( 3d) 0.00071 2.32096 106 C 7 dxz Ryd( 3d) 0.00036 1.93459 107 C 7 dyz Ryd( 3d) 0.00048 2.10434 108 C 7 dx2y2 Ryd( 3d) 0.00080 2.33721 109 C 7 dz2 Ryd( 3d) 0.00050 2.14753 110 H 8 S Val( 1S) 0.75082 0.09905 111 H 8 S Ryd( 2S) 0.00106 0.64374 112 H 9 S Val( 1S) 0.75907 0.09115 113 H 9 S Ryd( 2S) 0.00084 0.56008 114 H 10 S Val( 1S) 0.76019 0.08959 115 H 10 S Ryd( 2S) 0.00083 0.55872 116 H 11 S Val( 1S) 0.75841 0.09177 117 H 11 S Ryd( 2S) 0.00084 0.56058 118 H 12 S Val( 1S) 0.75048 0.09899 119 H 12 S Ryd( 2S) 0.00106 0.61802 120 C 13 S Cor( 1S) 1.99889 -10.05308 121 C 13 S Val( 2S) 0.99524 -0.21560 122 C 13 S Ryd( 3S) 0.00372 1.16211 123 C 13 S Ryd( 4S) 0.00006 4.33858 124 C 13 px Val( 2p) 1.21625 -0.13938 125 C 13 px Ryd( 3p) 0.00950 1.09846 126 C 13 py Val( 2p) 1.08507 -0.12422 127 C 13 py Ryd( 3p) 0.00206 0.78651 128 C 13 pz Val( 2p) 1.12269 -0.08335 129 C 13 pz Ryd( 3p) 0.00609 0.99097 130 C 13 dxy Ryd( 3d) 0.00037 1.97004 131 C 13 dxz Ryd( 3d) 0.00062 2.39292 132 C 13 dyz Ryd( 3d) 0.00053 1.96807 133 C 13 dx2y2 Ryd( 3d) 0.00036 2.15755 134 C 13 dz2 Ryd( 3d) 0.00058 2.42245 135 C 14 S Cor( 1S) 1.99902 -10.05029 136 C 14 S Val( 2S) 0.95001 -0.16907 137 C 14 S Ryd( 3S) 0.00076 1.19901 138 C 14 S Ryd( 4S) 0.00005 4.05465 139 C 14 px Val( 2p) 1.13868 -0.06071 140 C 14 px Ryd( 3p) 0.00493 0.96565 141 C 14 py Val( 2p) 0.99073 -0.10601 142 C 14 py Ryd( 3p) 0.00102 0.65824 143 C 14 pz Val( 2p) 1.11994 -0.05198 144 C 14 pz Ryd( 3p) 0.00470 0.89253 145 C 14 dxy Ryd( 3d) 0.00043 1.97147 146 C 14 dxz Ryd( 3d) 0.00091 2.35235 147 C 14 dyz Ryd( 3d) 0.00046 1.93857 148 C 14 dx2y2 Ryd( 3d) 0.00050 2.17014 149 C 14 dz2 Ryd( 3d) 0.00053 2.42373 150 C 15 S Cor( 1S) 1.99909 -10.05071 151 C 15 S Val( 2S) 0.96170 -0.17446 152 C 15 S Ryd( 3S) 0.00064 1.20401 153 C 15 S Ryd( 4S) 0.00004 4.00437 154 C 15 px Val( 2p) 1.05946 -0.04430 155 C 15 px Ryd( 3p) 0.00422 0.69207 156 C 15 py Val( 2p) 1.00516 -0.10235 157 C 15 py Ryd( 3p) 0.00089 0.62743 158 C 15 pz Val( 2p) 1.19451 -0.05955 159 C 15 pz Ryd( 3p) 0.00556 1.10704 160 C 15 dxy Ryd( 3d) 0.00047 2.06260 161 C 15 dxz Ryd( 3d) 0.00061 2.34406 162 C 15 dyz Ryd( 3d) 0.00036 1.84280 163 C 15 dx2y2 Ryd( 3d) 0.00042 2.27065 164 C 15 dz2 Ryd( 3d) 0.00089 2.25266 165 C 16 S Cor( 1S) 1.99910 -10.05215 166 C 16 S Val( 2S) 0.96570 -0.17685 167 C 16 S Ryd( 3S) 0.00056 1.21268 168 C 16 S Ryd( 4S) 0.00004 3.98496 169 C 16 px Val( 2p) 1.16497 -0.05991 170 C 16 px Ryd( 3p) 0.00479 1.02798 171 C 16 py Val( 2p) 0.99505 -0.10302 172 C 16 py Ryd( 3p) 0.00097 0.65465 173 C 16 pz Val( 2p) 1.08102 -0.04177 174 C 16 pz Ryd( 3p) 0.00448 0.74173 175 C 16 dxy Ryd( 3d) 0.00043 1.92141 176 C 16 dxz Ryd( 3d) 0.00072 2.34584 177 C 16 dyz Ryd( 3d) 0.00052 1.95758 178 C 16 dx2y2 Ryd( 3d) 0.00054 2.11052 179 C 16 dz2 Ryd( 3d) 0.00057 2.41673 180 C 17 S Cor( 1S) 1.99909 -10.04820 181 C 17 S Val( 2S) 0.96293 -0.17198 182 C 17 S Ryd( 3S) 0.00061 1.23161 183 C 17 S Ryd( 4S) 0.00004 3.97984 184 C 17 px Val( 2p) 1.13408 -0.05174 185 C 17 px Ryd( 3p) 0.00483 0.92416 186 C 17 py Val( 2p) 1.00383 -0.10000 187 C 17 py Ryd( 3p) 0.00092 0.64092 188 C 17 pz Val( 2p) 1.11743 -0.04537 189 C 17 pz Ryd( 3p) 0.00470 0.87098 190 C 17 dxy Ryd( 3d) 0.00041 1.97764 191 C 17 dxz Ryd( 3d) 0.00085 2.33186 192 C 17 dyz Ryd( 3d) 0.00045 1.92593 193 C 17 dx2y2 Ryd( 3d) 0.00049 2.17095 194 C 17 dz2 Ryd( 3d) 0.00055 2.37679 195 C 18 S Cor( 1S) 1.99903 -10.04337 196 C 18 S Val( 2S) 0.95750 -0.16412 197 C 18 S Ryd( 3S) 0.00095 1.14259 198 C 18 S Ryd( 4S) 0.00005 4.11216 199 C 18 px Val( 2p) 1.05248 -0.04167 200 C 18 px Ryd( 3p) 0.00450 0.77234 201 C 18 py Val( 2p) 0.96123 -0.09670 202 C 18 py Ryd( 3p) 0.00113 0.65194 203 C 18 pz Val( 2p) 1.21653 -0.05909 204 C 18 pz Ryd( 3p) 0.00685 1.09807 205 C 18 dxy Ryd( 3d) 0.00050 2.07291 206 C 18 dxz Ryd( 3d) 0.00065 2.37546 207 C 18 dyz Ryd( 3d) 0.00038 1.86438 208 C 18 dx2y2 Ryd( 3d) 0.00044 2.27795 209 C 18 dz2 Ryd( 3d) 0.00091 2.27860 210 H 19 S Val( 1S) 0.73284 0.12284 211 H 19 S Ryd( 2S) 0.00169 0.62980 212 H 20 S Val( 1S) 0.75850 0.09523 213 H 20 S Ryd( 2S) 0.00084 0.56399 214 H 21 S Val( 1S) 0.76076 0.09071 215 H 21 S Ryd( 2S) 0.00083 0.56010 216 H 22 S Val( 1S) 0.76011 0.09026 217 H 22 S Ryd( 2S) 0.00084 0.55915 218 H 23 S Val( 1S) 0.76092 0.08936 219 H 23 S Ryd( 2S) 0.00123 0.65147 220 C 24 S Cor( 1S) 1.99889 -10.05357 221 C 24 S Val( 2S) 0.99458 -0.21497 222 C 24 S Ryd( 3S) 0.00364 1.13348 223 C 24 S Ryd( 4S) 0.00006 4.30707 224 C 24 px Val( 2p) 1.14825 -0.13693 225 C 24 px Ryd( 3p) 0.00513 0.93387 226 C 24 py Val( 2p) 1.15480 -0.12045 227 C 24 py Ryd( 3p) 0.00677 0.94992 228 C 24 pz Val( 2p) 1.11778 -0.08946 229 C 24 pz Ryd( 3p) 0.00536 0.96669 230 C 24 dxy Ryd( 3d) 0.00043 2.20603 231 C 24 dxz Ryd( 3d) 0.00054 2.20726 232 C 24 dyz Ryd( 3d) 0.00053 2.26139 233 C 24 dx2y2 Ryd( 3d) 0.00037 1.97321 234 C 24 dz2 Ryd( 3d) 0.00059 2.25949 235 C 25 S Cor( 1S) 1.99902 -10.05074 236 C 25 S Val( 2S) 0.95093 -0.17032 237 C 25 S Ryd( 3S) 0.00079 1.19354 238 C 25 S Ryd( 4S) 0.00005 4.05532 239 C 25 px Val( 2p) 1.03486 -0.08509 240 C 25 px Ryd( 3p) 0.00247 0.74116 241 C 25 py Val( 2p) 1.12476 -0.07735 242 C 25 py Ryd( 3p) 0.00390 0.94919 243 C 25 pz Val( 2p) 1.09721 -0.06136 244 C 25 pz Ryd( 3p) 0.00434 0.83493 245 C 25 dxy Ryd( 3d) 0.00047 2.22749 246 C 25 dxz Ryd( 3d) 0.00049 2.20705 247 C 25 dyz Ryd( 3d) 0.00082 2.22214 248 C 25 dx2y2 Ryd( 3d) 0.00054 1.94029 249 C 25 dz2 Ryd( 3d) 0.00052 2.25208 250 C 26 S Cor( 1S) 1.99909 -10.05096 251 C 26 S Val( 2S) 0.96134 -0.17463 252 C 26 S Ryd( 3S) 0.00065 1.20359 253 C 26 S Ryd( 4S) 0.00004 4.00364 254 C 26 px Val( 2p) 1.04419 -0.07960 255 C 26 px Ryd( 3p) 0.00247 0.70611 256 C 26 py Val( 2p) 1.04341 -0.06132 257 C 26 py Ryd( 3p) 0.00328 0.67379 258 C 26 pz Val( 2p) 1.17040 -0.06619 259 C 26 pz Ryd( 3p) 0.00494 1.04594 260 C 26 dxy Ryd( 3d) 0.00043 2.31890 261 C 26 dxz Ryd( 3d) 0.00058 2.09618 262 C 26 dyz Ryd( 3d) 0.00052 2.21496 263 C 26 dx2y2 Ryd( 3d) 0.00051 2.02633 264 C 26 dz2 Ryd( 3d) 0.00072 2.11526 265 C 27 S Cor( 1S) 1.99910 -10.05245 266 C 27 S Val( 2S) 0.96563 -0.17706 267 C 27 S Ryd( 3S) 0.00056 1.21477 268 C 27 S Ryd( 4S) 0.00004 3.98207 269 C 27 px Val( 2p) 1.07638 -0.08575 270 C 27 px Ryd( 3p) 0.00269 0.83968 271 C 27 py Val( 2p) 1.09355 -0.06923 272 C 27 py Ryd( 3p) 0.00354 0.84931 273 C 27 pz Val( 2p) 1.07099 -0.05043 274 C 27 pz Ryd( 3p) 0.00401 0.73450 275 C 27 dxy Ryd( 3d) 0.00067 2.16900 276 C 27 dxz Ryd( 3d) 0.00059 2.15818 277 C 27 dyz Ryd( 3d) 0.00058 2.25781 278 C 27 dx2y2 Ryd( 3d) 0.00038 1.91232 279 C 27 dz2 Ryd( 3d) 0.00058 2.25353 280 C 28 S Cor( 1S) 1.99909 -10.04876 281 C 28 S Val( 2S) 0.96304 -0.17247 282 C 28 S Ryd( 3S) 0.00061 1.23381 283 C 28 S Ryd( 4S) 0.00004 3.97662 284 C 28 px Val( 2p) 1.03688 -0.07610 285 C 28 px Ryd( 3p) 0.00238 0.69184 286 C 28 py Val( 2p) 1.11862 -0.06985 287 C 28 py Ryd( 3p) 0.00385 0.91379 288 C 28 pz Val( 2p) 1.09824 -0.05220 289 C 28 pz Ryd( 3p) 0.00418 0.82944 290 C 28 dxy Ryd( 3d) 0.00049 2.22811 291 C 28 dxz Ryd( 3d) 0.00049 2.19885 292 C 28 dyz Ryd( 3d) 0.00076 2.18919 293 C 28 dx2y2 Ryd( 3d) 0.00049 1.93642 294 C 28 dz2 Ryd( 3d) 0.00053 2.22783 295 C 29 S Cor( 1S) 1.99904 -10.04437 296 C 29 S Val( 2S) 0.95654 -0.16445 297 C 29 S Ryd( 3S) 0.00094 1.15431 298 C 29 S Ryd( 4S) 0.00005 4.10149 299 C 29 px Val( 2p) 1.02150 -0.07624 300 C 29 px Ryd( 3p) 0.00300 0.75463 301 C 29 py Val( 2p) 1.02352 -0.05829 302 C 29 py Ryd( 3p) 0.00324 0.71612 303 C 29 pz Val( 2p) 1.18435 -0.06402 304 C 29 pz Ryd( 3p) 0.00611 1.05201 305 C 29 dxy Ryd( 3d) 0.00044 2.33880 306 C 29 dxz Ryd( 3d) 0.00060 2.10247 307 C 29 dyz Ryd( 3d) 0.00053 2.24981 308 C 29 dx2y2 Ryd( 3d) 0.00052 2.02644 309 C 29 dz2 Ryd( 3d) 0.00077 2.14717 310 H 30 S Val( 1S) 0.73587 0.11928 311 H 30 S Ryd( 2S) 0.00167 0.62816 312 H 31 S Val( 1S) 0.75845 0.09485 313 H 31 S Ryd( 2S) 0.00084 0.56364 314 H 32 S Val( 1S) 0.76068 0.09050 315 H 32 S Ryd( 2S) 0.00083 0.55987 316 H 33 S Val( 1S) 0.76017 0.08973 317 H 33 S Ryd( 2S) 0.00084 0.55916 318 H 34 S Val( 1S) 0.75855 0.08845 319 H 34 S Ryd( 2S) 0.00106 0.64616 320 O 35 S Cor( 1S) 1.99990 -18.85789 321 O 35 S Val( 2S) 1.80738 -0.92340 322 O 35 S Ryd( 3S) 0.00090 1.89752 323 O 35 S Ryd( 4S) 0.00000 3.93594 324 O 35 px Val( 2p) 1.80533 -0.22649 325 O 35 px Ryd( 3p) 0.00071 1.24100 326 O 35 py Val( 2p) 1.79453 -0.22581 327 O 35 py Ryd( 3p) 0.00078 1.19255 328 O 35 pz Val( 2p) 1.65129 -0.30953 329 O 35 pz Ryd( 3p) 0.00022 1.11682 330 O 35 dxy Ryd( 3d) 0.00005 1.88613 331 O 35 dxz Ryd( 3d) 0.00474 2.00152 332 O 35 dyz Ryd( 3d) 0.00482 2.00214 333 O 35 dx2y2 Ryd( 3d) 0.00003 1.88483 334 O 35 dz2 Ryd( 3d) 0.00730 2.34446 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 24 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 2.03172 9.99789 2.86770 0.10269 12.96828 C 2 -0.43777 1.99889 4.41726 0.02161 6.43777 C 3 -0.20337 1.99904 4.18956 0.01477 6.20337 C 4 -0.23128 1.99909 4.21814 0.01405 6.23128 C 5 -0.21728 1.99910 4.20456 0.01363 6.21728 C 6 -0.23143 1.99909 4.21828 0.01406 6.23143 C 7 -0.20738 1.99903 4.19390 0.01445 6.20738 H 8 0.24812 0.00000 0.75082 0.00106 0.75188 H 9 0.24009 0.00000 0.75907 0.00084 0.75991 H 10 0.23898 0.00000 0.76019 0.00083 0.76102 H 11 0.24074 0.00000 0.75841 0.00084 0.75926 H 12 0.24846 0.00000 0.75048 0.00106 0.75154 C 13 -0.44203 1.99889 4.41926 0.02388 6.44203 C 14 -0.21268 1.99902 4.19937 0.01429 6.21268 C 15 -0.23403 1.99909 4.22083 0.01411 6.23403 C 16 -0.21947 1.99910 4.20674 0.01364 6.21947 C 17 -0.23121 1.99909 4.21827 0.01385 6.23121 C 18 -0.20313 1.99903 4.18775 0.01634 6.20313 H 19 0.26547 0.00000 0.73284 0.00169 0.73453 H 20 0.24065 0.00000 0.75850 0.00084 0.75935 H 21 0.23841 0.00000 0.76076 0.00083 0.76159 H 22 0.23904 0.00000 0.76011 0.00084 0.76096 H 23 0.23785 0.00000 0.76092 0.00123 0.76215 C 24 -0.43772 1.99889 4.41541 0.02342 6.43772 C 25 -0.22116 1.99902 4.20776 0.01438 6.22116 C 26 -0.23256 1.99909 4.21934 0.01413 6.23256 C 27 -0.21928 1.99910 4.20655 0.01363 6.21928 C 28 -0.22969 1.99909 4.21678 0.01382 6.22969 C 29 -0.20115 1.99904 4.18592 0.01620 6.20115 H 30 0.26246 0.00000 0.73587 0.00167 0.73754 H 31 0.24071 0.00000 0.75845 0.00084 0.75929 H 32 0.23849 0.00000 0.76068 0.00083 0.76151 H 33 0.23899 0.00000 0.76017 0.00084 0.76101 H 34 0.24039 0.00000 0.75855 0.00106 0.75961 O 35 -1.07797 1.99990 7.05852 0.01955 9.07797 ======================================================================= * Total * -0.00000 47.98048 97.59769 0.42183 146.00000 Natural Population -------------------------------------------------------- Core 47.98048 ( 99.9593% of 48) Valence 97.59769 ( 99.5895% of 98) Natural Minimal Basis 145.57817 ( 99.7111% of 146) Natural Rydberg Basis 0.42183 ( 0.2889% of 146) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 0.90)3p( 1.97)4S( 0.01)3d( 0.07)4p( 0.02) C 2 [core]2S( 0.99)2p( 3.42)3p( 0.02) C 3 [core]2S( 0.95)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 8 1S( 0.75) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.75) C 13 [core]2S( 1.00)2p( 3.42)3p( 0.02) C 14 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 16 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 17 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 18 [core]2S( 0.96)2p( 3.23)3p( 0.01) H 19 1S( 0.73) H 20 1S( 0.76) H 21 1S( 0.76) H 22 1S( 0.76) H 23 1S( 0.76) C 24 [core]2S( 0.99)2p( 3.42)3p( 0.02) C 25 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 26 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 27 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 28 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 29 [core]2S( 0.96)2p( 3.23)3p( 0.01) H 30 1S( 0.74) H 31 1S( 0.76) H 32 1S( 0.76) H 33 1S( 0.76) H 34 1S( 0.76) O 35 [core]2S( 1.81)2p( 5.25)3d( 0.02) 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) 1.90 135.76382 10.23618 24 39 0 10 12 11 0.45 2(2) 1.90 135.76382 10.23618 24 39 0 10 12 11 0.45 3(1) 1.80 135.97026 10.02974 24 37 0 12 9 12 0.45 4(2) 1.80 135.97026 10.02974 24 37 0 12 9 12 0.45 5(1) 1.70 135.97026 10.02974 24 37 0 12 9 12 0.45 6(2) 1.70 135.97026 10.02974 24 37 0 12 9 12 0.45 7(1) 1.60 141.74143 4.25857 24 46 0 3 0 12 0.44 8(2) 1.60 141.72812 4.27188 24 46 0 3 0 12 0.44 9(3) 1.60 141.13372 4.86628 24 45 0 4 1 12 0.44 10(4) 1.60 141.74143 4.25857 24 46 0 3 0 12 0.44 11(5) 1.60 141.13372 4.86628 24 45 0 4 1 12 0.44 12(6) 1.60 141.74143 4.25857 24 46 0 3 0 12 0.44 13(7) 1.60 141.13372 4.86628 24 45 0 4 1 12 0.44 14(8) 1.60 141.74143 4.25857 24 46 0 3 0 12 0.44 15(9) 1.60 141.13372 4.86628 24 45 0 4 1 12 0.44 16(1) 1.50 141.74143 4.25857 24 46 0 3 0 12 0.44 17(2) 1.50 141.72812 4.27188 24 46 0 3 0 12 0.44 18(3) 1.50 141.13372 4.86628 24 45 0 4 1 12 0.44 19(4) 1.50 141.74143 4.25857 24 46 0 3 0 12 0.44 20(5) 1.50 141.13372 4.86628 24 45 0 4 1 12 0.44 21(6) 1.50 141.74143 4.25857 24 46 0 3 0 12 0.44 22(7) 1.50 141.13372 4.86628 24 45 0 4 1 12 0.44 23(8) 1.50 141.74143 4.25857 24 46 0 3 0 12 0.44 24(9) 1.50 141.13372 4.86628 24 45 0 4 1 12 0.44 25(1) 1.60 141.74143 4.25857 24 46 0 3 0 12 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 24 -------------------------------------------------------- Core 47.98055 ( 99.959% of 48) Valence Lewis 93.76089 ( 95.674% of 98) ================== ============================ Total Lewis 141.74143 ( 97.083% of 146) ----------------------------------------------------- Valence non-Lewis 3.94621 ( 2.703% of 146) Rydberg non-Lewis 0.31236 ( 0.214% of 146) ================== ============================ Total non-Lewis 4.25857 ( 2.917% of 146) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95661) BD ( 1) P 1 - C 2 ( 35.14%) 0.5928* P 1 s( 24.07%)p 3.10( 74.62%)d 0.05( 1.32%) -0.0000 0.0002 0.4905 0.0099 0.0011 0.0001 0.1812 0.0028 0.0002 0.8019 0.0301 -0.0001 -0.2630 0.0169 0.0348 -0.0179 -0.0749 -0.0697 -0.0339 ( 64.86%) 0.8054* C 2 s( 28.69%)p 2.48( 71.29%)d 0.00( 0.02%) -0.0001 0.5352 0.0210 -0.0028 -0.1948 0.0076 -0.7756 0.0501 0.2660 -0.0111 0.0042 -0.0014 -0.0073 -0.0090 -0.0056 2. (1.95745) BD ( 1) P 1 - C 13 ( 35.14%) 0.5928* P 1 s( 24.14%)p 3.09( 74.59%)d 0.05( 1.27%) -0.0000 0.0003 0.4909 0.0189 0.0004 -0.0002 -0.7650 -0.0197 -0.0000 -0.2280 -0.0156 -0.0000 -0.3287 0.0014 0.0333 0.0822 0.0256 0.0592 -0.0265 ( 64.86%) 0.8054* C 13 s( 28.59%)p 2.50( 71.39%)d 0.00( 0.02%) -0.0001 0.5342 0.0236 -0.0028 0.7530 -0.0468 0.2241 -0.0189 0.3065 -0.0134 0.0060 0.0080 0.0026 0.0082 -0.0029 3. (1.95740) BD ( 1) P 1 - C 24 ( 35.09%) 0.5923* P 1 s( 24.03%)p 3.11( 74.68%)d 0.05( 1.29%) -0.0000 0.0003 0.4898 0.0186 0.0004 0.0002 0.6033 0.0121 -0.0001 -0.5317 -0.0227 -0.0000 -0.3154 0.0026 -0.0693 -0.0609 0.0588 0.0132 -0.0283 ( 64.91%) 0.8057* C 24 s( 28.65%)p 2.49( 71.33%)d 0.00( 0.02%) -0.0001 0.5347 0.0230 -0.0029 -0.5735 0.0366 0.5368 -0.0348 0.3058 -0.0143 -0.0100 -0.0069 0.0050 0.0012 -0.0032 4. (1.98639) BD ( 1) P 1 - O 35 ( 25.75%) 0.5074* P 1 s( 28.09%)p 2.52( 70.83%)d 0.04( 1.08%) 0.0000 0.0003 -0.5267 0.0590 0.0018 0.0000 0.0168 -0.0041 0.0000 0.0405 -0.0074 0.0001 -0.8396 -0.0365 -0.0012 0.0047 0.0128 0.0009 -0.1029 ( 74.25%) 0.8617* O 35 s( 34.67%)p 1.87( 64.90%)d 0.01( 0.43%) -0.0000 -0.5885 0.0183 -0.0001 -0.0309 0.0001 -0.0799 -0.0012 0.8010 0.0075 -0.0003 0.0036 0.0090 0.0002 -0.0651 5. (1.97618) BD ( 1) C 2 - C 3 ( 51.01%) 0.7142* C 2 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) -0.0001 0.5938 -0.0172 0.0012 0.7646 0.0297 0.2393 0.0033 0.0629 0.0056 0.0098 0.0029 -0.0010 0.0119 -0.0110 ( 48.99%) 0.7000* C 3 s( 34.70%)p 1.88( 65.26%)d 0.00( 0.04%) -0.0000 0.5890 -0.0099 0.0008 -0.7527 -0.0046 -0.2875 -0.0218 -0.0533 0.0071 0.0098 0.0037 -0.0002 0.0131 -0.0110 6. (1.97665) BD ( 1) C 2 - C 7 ( 51.01%) 0.7142* C 2 s( 35.92%)p 1.78( 64.05%)d 0.00( 0.04%) -0.0001 0.5990 -0.0189 0.0012 -0.5886 -0.0278 0.4679 0.0103 -0.2722 -0.0101 -0.0128 0.0077 -0.0078 0.0019 -0.0080 ( 48.99%) 0.6999* C 7 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0000 0.5891 -0.0108 0.0006 0.5587 -0.0061 -0.5142 -0.0233 0.2742 0.0068 -0.0141 0.0084 -0.0076 0.0028 -0.0082 7. (1.67294) BD ( 2) C 2 - C 7 ( 53.86%) 0.7339* C 2 s( 0.04%)p99.99( 99.94%)d 0.59( 0.02%) -0.0000 -0.0185 -0.0060 -0.0004 -0.1700 -0.0018 0.3462 0.0045 0.9222 0.0113 -0.0041 -0.0051 0.0097 -0.0029 -0.0088 ( 46.14%) 0.6793* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0019 -0.0030 -0.0004 -0.1665 0.0025 0.3187 0.0009 0.9329 -0.0021 0.0068 0.0173 -0.0027 -0.0011 0.0077 8. (1.97952) BD ( 1) C 3 - C 4 ( 50.28%) 0.7091* C 3 s( 35.59%)p 1.81( 64.37%)d 0.00( 0.04%) -0.0001 0.5965 -0.0094 0.0008 0.1968 0.0353 0.7462 0.0074 -0.2166 0.0049 0.0052 -0.0010 -0.0099 -0.0137 -0.0084 ( 49.72%) 0.7051* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) -0.0000 0.5932 -0.0086 0.0007 -0.1673 0.0268 -0.7544 -0.0204 0.2219 0.0124 0.0090 -0.0019 -0.0085 -0.0126 -0.0092 9. (1.65694) BD ( 2) C 3 - C 4 ( 48.91%) 0.6994* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0017 -0.0036 -0.0006 -0.1857 0.0011 0.3174 -0.0030 0.9297 -0.0068 -0.0049 -0.0037 0.0143 -0.0048 -0.0123 ( 51.09%) 0.7148* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0012 -0.0014 -0.0003 -0.1820 0.0019 0.3153 -0.0045 0.9311 -0.0113 -0.0017 -0.0135 -0.0127 0.0071 0.0030 10. (1.98163) BD ( 1) C 3 - H 12 ( 62.56%) 0.7910* C 3 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0004 0.5446 0.0148 -0.0013 0.5989 -0.0063 -0.5082 0.0172 0.2922 -0.0053 -0.0170 0.0099 -0.0086 0.0027 -0.0084 ( 37.44%) 0.6119* H 12 s(100.00%) 1.0000 0.0022 11. (1.98125) BD ( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) -0.0000 0.5920 -0.0080 0.0007 -0.5589 0.0104 0.5061 0.0339 -0.2814 -0.0093 -0.0138 0.0090 -0.0072 0.0042 -0.0075 ( 50.00%) 0.7071* C 5 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5926 -0.0075 0.0008 0.5880 0.0334 -0.4764 0.0136 0.2727 0.0020 -0.0144 0.0082 -0.0083 0.0005 -0.0076 12. (1.98254) BD ( 1) C 4 - H 11 ( 62.13%) 0.7882* C 4 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) -0.0003 0.5449 0.0131 -0.0012 0.7905 -0.0149 0.2709 -0.0048 0.0620 -0.0008 0.0118 0.0028 0.0003 0.0154 -0.0119 ( 37.87%) 0.6154* H 11 s(100.00%) 1.0000 0.0014 13. (1.98137) BD ( 1) C 5 - C 6 ( 50.01%) 0.7072* C 5 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0001 0.5933 -0.0078 0.0008 -0.7636 -0.0246 -0.2426 0.0235 -0.0648 -0.0125 0.0117 0.0021 -0.0002 0.0118 -0.0109 ( 49.99%) 0.7071* C 6 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0000 0.5927 -0.0083 0.0007 0.7531 0.0067 0.2786 0.0347 0.0463 -0.0103 0.0086 0.0032 -0.0001 0.0141 -0.0107 14. (1.65393) BD ( 2) C 5 - C 6 ( 49.26%) 0.7019* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0012 -0.0010 -0.0002 -0.1783 0.0021 0.3150 -0.0043 0.9319 -0.0118 -0.0016 -0.0132 -0.0134 0.0072 0.0039 ( 50.74%) 0.7123* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0019 -0.0015 -0.0004 -0.1751 0.0024 0.3143 -0.0045 0.9327 -0.0115 0.0067 0.0168 -0.0027 -0.0019 0.0081 15. (1.98308) BD ( 1) C 5 - H 10 ( 62.04%) 0.7877* C 5 s( 29.62%)p 2.37( 70.32%)d 0.00( 0.05%) -0.0003 0.5441 0.0122 -0.0014 0.1928 -0.0036 0.7833 -0.0142 -0.2286 0.0044 0.0085 -0.0023 -0.0106 -0.0160 -0.0095 ( 37.96%) 0.6161* H 10 s(100.00%) 1.0000 0.0014 16. (1.97930) BD ( 1) C 6 - C 7 ( 49.71%) 0.7051* C 6 s( 35.13%)p 1.85( 64.82%)d 0.00( 0.04%) -0.0000 0.5927 -0.0082 0.0008 -0.2019 -0.0343 -0.7488 -0.0095 0.2132 -0.0030 0.0054 -0.0011 -0.0097 -0.0142 -0.0088 ( 50.29%) 0.7091* C 7 s( 35.45%)p 1.82( 64.51%)d 0.00( 0.04%) -0.0001 0.5953 -0.0086 0.0008 0.1740 -0.0287 0.7499 0.0187 -0.2263 -0.0114 0.0090 -0.0021 -0.0087 -0.0120 -0.0089 17. (1.98258) BD ( 1) C 6 - H 9 ( 62.09%) 0.7880* C 6 s( 29.69%)p 2.37( 70.26%)d 0.00( 0.05%) -0.0003 0.5447 0.0129 -0.0013 -0.5997 0.0112 0.5109 -0.0092 -0.2858 0.0056 -0.0168 0.0099 -0.0086 0.0029 -0.0080 ( 37.91%) 0.6157* H 9 s(100.00%) 1.0000 0.0014 18. (1.98181) BD ( 1) C 7 - H 8 ( 62.57%) 0.7910* C 7 s( 29.81%)p 2.35( 70.14%)d 0.00( 0.05%) 0.0003 -0.5458 -0.0147 0.0011 0.7926 -0.0133 0.2648 -0.0134 0.0522 0.0007 -0.0119 -0.0032 -0.0003 -0.0155 0.0120 ( 37.43%) 0.6118* H 8 s(100.00%) -1.0000 -0.0021 19. (1.97697) BD ( 1) C 13 - C 14 ( 50.91%) 0.7135* C 13 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) -0.0001 0.5997 -0.0220 0.0011 -0.0843 0.0085 -0.0611 -0.0024 -0.7922 -0.0321 0.0016 0.0044 0.0026 0.0021 0.0182 ( 49.09%) 0.7007* C 14 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) -0.0000 0.5909 -0.0096 0.0007 0.1441 0.0231 0.0852 0.0053 0.7885 0.0075 0.0015 0.0043 0.0034 0.0018 0.0189 20. (1.97589) BD ( 1) C 13 - C 18 ( 51.22%) 0.7157* C 13 s( 35.36%)p 1.83( 64.60%)d 0.00( 0.04%) -0.0001 0.5944 -0.0185 0.0014 -0.5931 -0.0187 -0.1402 -0.0041 0.5232 0.0246 0.0053 -0.0141 -0.0030 0.0103 0.0030 ( 48.78%) 0.6984* C 18 s( 34.32%)p 1.91( 65.64%)d 0.00( 0.04%) -0.0000 0.5857 -0.0111 0.0009 0.6182 0.0218 0.1521 0.0062 -0.5006 0.0084 0.0052 -0.0159 -0.0038 0.0096 0.0043 21. (1.66946) BD ( 2) C 13 - C 18 ( 54.48%) 0.7381* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0000 0.0002 0.0042 0.0001 -0.2678 -0.0010 0.9622 0.0093 -0.0458 0.0005 -0.0130 -0.0007 0.0049 0.0073 -0.0007 ( 45.52%) 0.6747* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0002 0.0015 0.0002 -0.2705 -0.0009 0.9615 -0.0006 -0.0422 0.0006 0.0073 0.0050 -0.0194 -0.0037 0.0014 22. (1.97902) BD ( 1) C 14 - C 15 ( 50.35%) 0.7096* C 14 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) -0.0001 0.5966 -0.0088 0.0007 -0.7147 -0.0011 -0.2133 -0.0025 -0.2932 -0.0357 0.0086 0.0083 0.0026 0.0138 -0.0059 ( 49.65%) 0.7046* C 15 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0000 0.5931 -0.0086 0.0008 0.7275 0.0260 0.2188 0.0057 0.2634 -0.0244 0.0086 0.0116 0.0038 0.0127 -0.0039 23. (1.66704) BD ( 2) C 14 - C 15 ( 49.27%) 0.7019* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0018 0.0031 0.0007 -0.2666 0.0022 0.9620 -0.0095 -0.0539 -0.0002 -0.0172 0.0002 0.0029 0.0098 -0.0004 ( 50.73%) 0.7122* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0008 0.0010 0.0002 -0.2696 0.0028 0.9613 -0.0120 -0.0520 0.0004 0.0101 -0.0049 0.0148 -0.0072 -0.0015 24. (1.98192) BD ( 1) C 14 - H 23 ( 62.06%) 0.7878* C 14 s( 29.44%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0003 -0.5424 -0.0142 0.0011 -0.6292 0.0167 -0.1452 0.0053 0.5365 -0.0033 -0.0058 0.0189 0.0043 -0.0113 -0.0031 ( 37.94%) 0.6160* H 23 s(100.00%) -1.0000 -0.0022 25. (1.98116) BD ( 1) C 15 - C 16 ( 50.06%) 0.7075* C 15 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5926 -0.0078 0.0008 -0.6175 -0.0321 -0.1460 -0.0098 0.4945 -0.0147 0.0046 -0.0161 -0.0035 0.0092 0.0045 ( 49.94%) 0.7067* C 16 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) -0.0001 0.5922 -0.0078 0.0008 0.5917 -0.0070 0.1409 -0.0039 -0.5268 -0.0353 0.0058 -0.0153 -0.0036 0.0108 0.0013 26. (1.98272) BD ( 1) C 15 - H 22 ( 62.04%) 0.7877* C 15 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) 0.0003 -0.5445 -0.0129 0.0013 0.1209 -0.0017 0.0782 -0.0011 0.8257 -0.0153 -0.0010 -0.0054 -0.0035 -0.0010 -0.0220 ( 37.96%) 0.6161* H 22 s(100.00%) -1.0000 -0.0014 27. (1.98156) BD ( 1) C 16 - C 17 ( 50.08%) 0.7077* C 16 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) -0.0001 0.5940 -0.0076 0.0009 0.0974 -0.0284 0.0685 -0.0071 0.7945 0.0214 0.0015 0.0064 0.0036 0.0018 0.0184 ( 49.92%) 0.7065* C 17 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0000 0.5923 -0.0086 0.0004 -0.1379 -0.0335 -0.0751 -0.0101 -0.7891 -0.0114 0.0009 0.0029 0.0024 0.0012 0.0196 28. (1.65640) BD ( 2) C 16 - C 17 ( 49.42%) 0.7030* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0006 0.0001 -0.2714 0.0035 0.9609 -0.0127 -0.0489 0.0005 0.0108 -0.0048 0.0148 -0.0076 -0.0013 ( 50.58%) 0.7112* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 0.0005 0.0001 -0.2709 0.0033 0.9613 -0.0119 -0.0447 0.0009 0.0073 0.0047 -0.0179 -0.0037 0.0015 29. (1.98310) BD ( 1) C 16 - H 21 ( 62.02%) 0.7875* C 16 s( 29.59%)p 2.38( 70.35%)d 0.00( 0.05%) 0.0003 -0.5439 -0.0122 0.0014 0.7518 -0.0135 0.2268 -0.0040 0.2944 -0.0057 -0.0099 -0.0124 -0.0038 -0.0150 0.0067 ( 37.98%) 0.6163* H 21 s(100.00%) -1.0000 -0.0014 30. (1.97914) BD ( 1) C 17 - C 18 ( 49.84%) 0.7059* C 17 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0000 0.5929 -0.0077 0.0009 0.7146 0.0028 0.2159 0.0024 0.2990 0.0350 0.0092 0.0088 0.0028 0.0140 -0.0063 ( 50.16%) 0.7083* C 18 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) -0.0001 0.5943 -0.0102 0.0008 -0.7259 -0.0244 -0.2158 -0.0057 -0.2671 0.0281 0.0082 0.0120 0.0037 0.0125 -0.0037 31. (1.98259) BD ( 1) C 17 - H 20 ( 62.13%) 0.7882* C 17 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) 0.0003 -0.5449 -0.0128 0.0011 0.6287 -0.0118 0.1519 -0.0028 -0.5328 0.0092 -0.0057 0.0185 0.0044 -0.0110 -0.0029 ( 37.87%) 0.6154* H 20 s(100.00%) -1.0000 -0.0015 32. (1.98066) BD ( 1) C 18 - H 19 ( 63.52%) 0.7970* C 18 s( 30.33%)p 2.30( 69.62%)d 0.00( 0.05%) -0.0003 0.5505 0.0155 -0.0014 0.1267 -0.0083 0.0718 -0.0037 0.8213 -0.0166 0.0011 0.0063 0.0036 0.0012 0.0214 ( 36.48%) 0.6040* H 19 s(100.00%) 1.0000 0.0038 33. (1.97676) BD ( 1) C 24 - C 25 ( 50.88%) 0.7133* C 24 s( 36.03%)p 1.77( 63.93%)d 0.00( 0.04%) -0.0002 0.5999 -0.0217 0.0012 0.2669 0.0032 0.1125 0.0122 -0.7446 -0.0295 -0.0010 -0.0111 -0.0037 0.0013 0.0148 ( 49.12%) 0.7009* C 25 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0101 0.0007 -0.3120 -0.0157 -0.0670 0.0164 0.7405 0.0090 -0.0003 -0.0119 -0.0044 0.0015 0.0152 34. (1.97598) BD ( 1) C 24 - C 29 ( 51.19%) 0.7155* C 24 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0001 0.5935 -0.0183 0.0014 0.2331 0.0055 -0.6097 -0.0203 0.4691 0.0221 -0.0091 0.0034 -0.0140 -0.0081 0.0002 ( 48.81%) 0.6986* C 29 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) -0.0000 0.5862 -0.0111 0.0009 -0.2656 -0.0155 0.6184 0.0160 -0.4498 0.0091 -0.0087 0.0048 -0.0156 -0.0080 0.0016 35. (1.66366) BD ( 2) C 24 - C 29 ( 54.32%) 0.7370* C 24 s( 0.01%)p99.99( 99.96%)d 1.66( 0.02%) 0.0001 0.0119 0.0011 0.0000 0.7376 0.0082 0.5707 0.0060 0.3602 0.0051 -0.0053 0.0055 -0.0020 0.0131 0.0022 ( 45.68%) 0.6758* C 29 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 -0.0011 -0.0001 0.7450 -0.0010 0.5705 0.0018 0.3449 0.0024 0.0081 -0.0135 -0.0067 -0.0060 -0.0112 36. (1.97909) BD ( 1) C 25 - C 26 ( 50.36%) 0.7097* C 25 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) 0.0001 -0.5966 0.0093 -0.0006 -0.5318 -0.0105 0.5201 -0.0068 0.2984 0.0338 0.0159 0.0072 -0.0059 0.0011 0.0061 ( 49.64%) 0.7045* C 26 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 -0.5929 0.0088 -0.0007 0.5336 0.0096 -0.5372 -0.0269 -0.2707 0.0218 0.0150 0.0098 -0.0078 -0.0004 0.0042 37. (1.66454) BD ( 2) C 25 - C 26 ( 49.51%) 0.7037* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0010 -0.0008 -0.0001 0.7478 -0.0087 0.5535 -0.0040 0.3659 -0.0041 -0.0058 0.0053 -0.0048 0.0172 0.0013 ( 50.49%) 0.7105* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 -0.0004 -0.0001 0.7456 -0.0089 0.5581 -0.0064 0.3634 -0.0042 -0.0020 0.0070 0.0106 -0.0120 0.0093 38. (1.98202) BD ( 1) C 25 - H 34 ( 62.17%) 0.7885* C 25 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) -0.0003 0.5428 0.0150 -0.0010 -0.2442 0.0120 0.6461 -0.0138 -0.4766 0.0029 -0.0095 0.0059 -0.0177 -0.0103 -0.0002 ( 37.83%) 0.6150* H 34 s(100.00%) 1.0000 0.0020 39. (1.98117) BD ( 1) C 26 - C 27 ( 50.06%) 0.7076* C 26 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0001 0.5928 -0.0079 0.0008 0.2529 0.0244 -0.6239 -0.0229 0.4400 -0.0148 -0.0077 0.0045 -0.0156 -0.0083 0.0017 ( 49.94%) 0.7067* C 27 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) -0.0001 0.5925 -0.0078 0.0008 -0.2343 0.0140 0.6064 0.0024 -0.4738 -0.0332 -0.0100 0.0051 -0.0142 -0.0086 -0.0011 40. (1.98266) BD ( 1) C 26 - H 33 ( 62.04%) 0.7876* C 26 s( 29.65%)p 2.37( 70.29%)d 0.00( 0.05%) 0.0003 -0.5444 -0.0130 0.0013 -0.3068 0.0053 -0.0949 0.0024 0.7743 -0.0144 -0.0009 0.0136 0.0045 -0.0021 -0.0179 ( 37.96%) 0.6161* H 33 s(100.00%) -1.0000 -0.0014 41. (1.98150) BD ( 1) C 27 - C 28 ( 50.08%) 0.7077* C 27 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) 0.0001 -0.5936 0.0075 -0.0009 0.2781 -0.0124 0.1031 0.0282 -0.7469 -0.0191 0.0006 0.0126 0.0023 -0.0021 -0.0151 ( 49.92%) 0.7066* C 28 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) 0.0000 -0.5921 0.0085 -0.0004 -0.2967 -0.0243 -0.0659 0.0249 0.7451 0.0116 -0.0005 0.0107 0.0053 -0.0010 -0.0160 42. (1.65163) BD ( 2) C 27 - C 28 ( 49.48%) 0.7034* C 27 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0010 -0.0001 -0.0000 0.7454 -0.0096 0.5640 -0.0075 0.3546 -0.0045 -0.0017 0.0069 0.0109 -0.0129 0.0090 ( 50.52%) 0.7108* C 28 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0001 0.0000 0.7477 -0.0089 0.5651 -0.0069 0.3479 -0.0043 0.0080 -0.0127 -0.0059 -0.0064 -0.0104 43. (1.98310) BD ( 1) C 27 - H 32 ( 62.02%) 0.7875* C 27 s( 29.60%)p 2.38( 70.35%)d 0.00( 0.05%) 0.0003 -0.5439 -0.0122 0.0014 -0.5579 0.0103 0.5496 -0.0097 0.2999 -0.0057 0.0178 0.0098 -0.0089 -0.0002 0.0067 ( 37.98%) 0.6163* H 32 s(100.00%) -1.0000 -0.0014 44. (1.97935) BD ( 1) C 28 - C 29 ( 49.83%) 0.7059* C 28 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5932 -0.0078 0.0009 -0.5337 -0.0111 0.5188 -0.0056 0.3040 0.0330 -0.0164 -0.0075 0.0063 -0.0010 -0.0064 ( 50.17%) 0.7083* C 29 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0100 0.0008 0.5344 0.0076 -0.5328 -0.0264 -0.2735 0.0253 -0.0146 -0.0099 0.0080 0.0007 -0.0039 45. (1.98260) BD ( 1) C 28 - H 31 ( 62.13%) 0.7882* C 28 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) 0.0003 -0.5449 -0.0129 0.0011 -0.2585 0.0051 0.6371 -0.0118 -0.4790 0.0083 0.0099 -0.0065 0.0172 0.0095 -0.0001 ( 37.87%) 0.6154* H 31 s(100.00%) -1.0000 -0.0015 46. (1.98076) BD ( 1) C 29 - H 30 ( 63.35%) 0.7959* C 29 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) -0.0003 0.5495 0.0155 -0.0013 -0.2961 0.0111 -0.0827 -0.0025 0.7762 -0.0154 0.0003 -0.0133 -0.0034 0.0023 0.0179 ( 36.65%) 0.6054* H 30 s(100.00%) 1.0000 0.0036 47. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 48. (1.99841) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 49. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -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 50. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 51. (1.99985) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 52. (1.99889) CR ( 1) C 2 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 0.0000 -0.0000 53. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0002 0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 54. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 55. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 56. (1.99909) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 57. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 58. (1.99889) CR ( 1) C 13 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 0.0000 0.0000 59. (1.99902) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 60. (1.99909) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99910) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 62. (1.99909) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 63. (1.99904) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99889) CR ( 1) C 24 s(100.00%) 1.0000 0.0002 -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 65. (1.99903) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 66. (1.99909) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 67. (1.99910) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 68. (1.99909) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 69. (1.99904) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 0.0000 -0.0001 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 70. (1.99990) CR ( 1) O 35 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 71. (1.97903) LP ( 1) O 35 s( 65.18%)p 0.53( 34.79%)d 0.00( 0.04%) -0.0002 0.8073 0.0095 0.0000 -0.0062 0.0001 -0.0149 -0.0001 0.5896 0.0052 -0.0000 0.0002 0.0004 0.0000 -0.0191 72. (1.81050) LP ( 2) O 35 s( 0.01%)p99.99( 99.73%)d24.48( 0.26%) 0.0000 0.0103 0.0011 0.0000 -0.9947 0.0049 0.0854 -0.0011 -0.0224 -0.0004 -0.0040 0.0508 -0.0046 -0.0016 0.0019 73. (1.80134) LP ( 3) O 35 s( 0.13%)p99.99( 99.60%)d 1.98( 0.26%) 0.0000 0.0364 0.0026 -0.0002 -0.0831 0.0009 -0.9917 0.0034 -0.0755 -0.0005 -0.0010 0.0044 0.0507 0.0017 0.0067 74. (0.03714) RY*( 1) P 1 s( 0.31%)p61.09( 18.79%)d99.99( 80.90%) 0.0000 -0.0000 0.0029 0.0552 -0.0042 -0.0000 0.0192 -0.0613 -0.0000 0.1320 -0.4053 0.0000 0.0252 -0.0380 -0.1858 0.1381 0.8159 0.2984 0.0241 75. (0.03303) RY*( 2) P 1 s( 0.00%)p 1.00( 17.98%)d 4.56( 82.02%) 0.0000 -0.0000 0.0004 0.0061 -0.0003 -0.0000 0.1173 -0.4020 -0.0000 -0.0177 0.0635 0.0000 0.0049 -0.0107 0.1775 0.8678 -0.1487 0.1159 0.0091 76. (0.00956) RY*( 3) P 1 s( 24.35%)p 3.07( 74.66%)d 0.04( 0.99%) 0.0000 0.0000 0.0291 0.4919 0.0260 0.0000 -0.0009 0.0442 0.0000 0.0011 0.1695 0.0000 0.0513 -0.8445 0.0231 0.0086 0.0474 -0.0839 0.0065 77. (0.00612) RY*( 4) P 1 s( 0.13%)p27.55( 3.62%)d99.99( 96.25%) 0.0000 -0.0000 -0.0019 0.0349 0.0097 -0.0000 0.0055 -0.0676 -0.0000 0.0462 -0.1241 0.0000 -0.0379 -0.1125 -0.3790 -0.1155 -0.4167 0.7067 0.3639 78. (0.00541) RY*( 5) P 1 s( 1.43%)p 1.02( 1.46%)d67.68( 97.10%) 0.0000 0.0000 0.0098 0.1187 0.0126 0.0000 -0.0035 -0.0165 0.0000 0.0107 -0.0332 0.0000 0.1125 0.0214 -0.1968 -0.0171 -0.1446 0.2728 -0.9147 79. (0.00332) RY*( 6) P 1 s( 0.00%)p 1.00( 71.68%)d 0.39( 28.31%) -0.0000 0.0000 0.0001 0.0050 0.0017 0.0000 -0.0458 -0.8389 0.0000 0.0009 0.1049 -0.0000 0.0015 -0.0023 -0.3640 -0.2703 0.0523 -0.2736 0.0058 80. (0.00265) RY*( 7) P 1 s( 61.09%)p 0.41( 24.99%)d 0.23( 13.92%) -0.0000 0.0000 -0.0066 0.7790 -0.0630 0.0000 0.0113 -0.1415 0.0000 -0.0156 -0.2738 -0.0000 0.0319 0.3918 0.3249 -0.1345 -0.0937 0.0219 0.0795 81. (0.00261) RY*( 8) P 1 s( 5.28%)p 3.08( 16.23%)d14.87( 78.49%) -0.0000 0.0000 -0.0020 0.2287 -0.0216 0.0000 -0.0354 0.2933 0.0000 -0.0005 -0.2466 -0.0000 0.0037 0.1191 -0.6725 0.3272 -0.1585 -0.4424 0.0681 82. (0.00140) RY*( 9) P 1 s( 8.22%)p 9.11( 74.87%)d 2.06( 16.91%) -0.0000 -0.0000 -0.0072 0.2676 -0.1026 -0.0000 -0.0042 0.1318 -0.0000 0.0208 0.7968 0.0000 -0.0012 0.3098 -0.2312 0.0713 0.2611 0.1923 0.0738 83. (0.00002) RY*(10) P 1 s( 98.86%)p 0.01( 1.00%)d 0.00( 0.14%) 84. (0.00595) RY*( 1) C 2 s( 1.15%)p83.01( 95.47%)d 2.94( 3.38%) -0.0000 -0.0322 0.1014 0.0131 0.0008 0.3510 0.0386 0.9107 -0.0187 0.0130 0.0537 -0.0446 -0.0209 -0.1674 -0.0227 85. (0.00341) RY*( 2) C 2 s( 1.55%)p62.36( 96.70%)d 1.13( 1.75%) 0.0000 0.0115 0.1233 0.0127 -0.0389 0.8596 -0.0007 -0.3334 -0.0069 0.3397 -0.1130 0.0551 0.0211 0.0339 0.0099 86. (0.00225) RY*( 3) C 2 s( 44.07%)p 1.14( 50.22%)d 0.13( 5.71%) 0.0000 0.0112 0.6607 0.0637 0.0091 -0.3291 0.0102 0.0849 -0.0074 0.6217 -0.0638 0.0334 0.1342 0.1831 -0.0184 87. (0.00067) RY*( 4) C 2 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) -0.0000 -0.0002 0.0021 0.0012 -0.0016 -0.0177 0.0034 0.0183 0.0088 0.0408 0.3291 0.8358 -0.1272 -0.0898 0.4079 88. (0.00063) RY*( 5) C 2 s( 48.17%)p 1.04( 50.22%)d 0.03( 1.62%) 0.0000 0.0042 0.6938 0.0171 0.0059 0.1182 0.0253 -0.0965 0.0056 -0.6915 -0.0906 0.0539 0.0213 0.0422 0.0531 89. (0.00022) RY*( 6) C 2 s( 0.11%)p12.45( 1.42%)d99.99( 98.47%) -0.0000 -0.0001 -0.0202 0.0270 -0.0173 0.0858 -0.0014 -0.0232 -0.0079 -0.0768 0.6452 0.0307 0.6499 0.2000 -0.3241 90. (0.00019) RY*( 7) C 2 s( 1.07%)p 0.53( 0.56%)d91.95( 98.37%) 0.0000 0.0023 0.0961 -0.0382 -0.0130 0.0603 0.0097 -0.0263 0.0041 0.0319 0.5744 -0.4142 -0.5096 0.3593 0.3056 91. (0.00009) RY*( 8) C 2 s( 18.02%)p 0.24( 4.37%)d 4.31( 77.61%) 92. (0.00005) RY*( 9) C 2 s( 42.27%)p 0.02( 0.70%)d 1.35( 57.03%) 93. (0.00001) RY*(10) C 2 s( 43.64%)p 0.00( 0.16%)d 1.29( 56.19%) 94. (0.00604) RY*( 1) C 3 s( 0.15%)p99.99( 93.11%)d46.50( 6.75%) 0.0000 -0.0091 0.0370 -0.0014 0.0196 0.6290 -0.0223 -0.6268 0.0116 0.3762 0.2316 -0.0968 0.0390 -0.0540 -0.0054 95. (0.00278) RY*( 2) C 3 s( 0.28%)p99.99( 97.77%)d 6.88( 1.95%) -0.0000 -0.0104 0.0510 0.0110 -0.0231 0.7175 -0.0211 0.6737 0.0038 -0.0894 0.0352 0.0026 0.0418 0.1282 0.0054 96. (0.00086) RY*( 3) C 3 s( 0.09%)p99.99( 65.57%)d99.99( 34.33%) 0.0000 0.0012 0.0230 0.0200 0.0032 0.1674 -0.0040 -0.2703 -0.0090 -0.7447 0.0953 0.4258 0.3392 -0.1899 -0.0430 97. (0.00053) RY*( 4) C 3 s( 1.38%)p22.32( 30.72%)d49.34( 67.91%) -0.0000 -0.0007 0.1170 -0.0083 -0.0020 -0.1073 -0.0001 0.1983 -0.0078 0.5062 -0.0160 0.4186 0.5840 -0.3187 -0.2467 98. (0.00036) RY*( 5) C 3 s( 97.18%)p 0.01( 0.55%)d 0.02( 2.27%) -0.0000 0.0035 0.9807 0.0998 -0.0152 -0.0352 0.0158 -0.0461 -0.0033 -0.0401 -0.0909 -0.0146 -0.0939 0.0675 0.0297 99. (0.00012) RY*( 6) C 3 s( 0.04%)p54.96( 1.96%)d99.99( 98.00%) -0.0000 -0.0020 0.0188 0.0003 -0.0181 0.0891 -0.0172 0.0973 0.0030 -0.0397 -0.1194 -0.1279 -0.3562 -0.9033 0.0815 100. (0.00005) RY*( 7) C 3 s( 68.75%)p 0.00( 0.18%)d 0.45( 31.07%) 101. (0.00003) RY*( 8) C 3 s( 0.80%)p 7.95( 6.33%)d99.99( 92.87%) 102. (0.00003) RY*( 9) C 3 s( 14.75%)p 0.21( 3.07%)d 5.57( 82.18%) 103. (0.00002) RY*(10) C 3 s( 16.61%)p 0.05( 0.90%)d 4.97( 82.49%) 104. (0.00513) RY*( 1) C 4 s( 0.53%)p99.99( 92.38%)d13.28( 7.08%) -0.0000 -0.0129 0.0698 0.0170 0.0303 0.9001 0.0090 0.3313 0.0034 0.0530 -0.1497 -0.0003 -0.0761 -0.1995 0.0532 105. (0.00283) RY*( 2) C 4 s( 0.13%)p99.99( 98.41%)d11.09( 1.45%) -0.0000 0.0001 0.0359 0.0044 0.0097 -0.3007 -0.0360 0.8724 0.0145 -0.3620 0.0947 -0.0427 -0.0062 -0.0608 -0.0046 106. (0.00057) RY*( 3) C 4 s( 0.21%)p 3.96( 0.82%)d99.99( 98.97%) 0.0000 -0.0002 0.0427 0.0161 0.0005 -0.0160 -0.0029 0.0238 -0.0080 0.0857 0.2553 0.1801 -0.7237 0.2392 0.5578 107. (0.00041) RY*( 4) C 4 s( 0.02%)p99.99( 89.31%)d99.99( 10.67%) 0.0000 0.0006 0.0114 -0.0066 0.0011 0.1633 -0.0024 -0.3068 -0.0064 -0.8788 0.0846 0.2952 0.0358 -0.0568 0.0888 108. (0.00028) RY*( 5) C 4 s( 96.63%)p 0.00( 0.21%)d 0.03( 3.16%) 0.0000 0.0026 0.9787 0.0916 -0.0198 -0.0207 -0.0070 -0.0327 0.0003 0.0131 0.0129 0.0078 0.0853 0.1497 -0.0407 109. (0.00010) RY*( 6) C 4 s( 0.55%)p 2.83( 1.57%)d99.99( 97.88%) 0.0000 0.0009 0.0744 0.0038 -0.0086 0.0345 0.0233 -0.1125 -0.0093 0.0335 0.7431 -0.3483 -0.0212 -0.5516 -0.0239 110. (0.00005) RY*( 7) C 4 s( 53.36%)p 0.00( 0.26%)d 0.87( 46.38%) 111. (0.00001) RY*( 8) C 4 s( 41.73%)p 0.04( 1.51%)d 1.36( 56.75%) 112. (0.00001) RY*( 9) C 4 s( 3.84%)p 2.03( 7.79%)d22.99( 88.36%) 113. (0.00000) RY*(10) C 4 s( 3.02%)p 2.60( 7.85%)d29.47( 89.12%) 114. (0.00482) RY*( 1) C 5 s( 0.60%)p99.99( 91.90%)d12.50( 7.50%) -0.0000 -0.0129 0.0747 0.0159 0.0070 0.2212 0.0298 0.8953 -0.0082 -0.2596 -0.1046 0.0691 0.0760 0.2302 0.0241 115. (0.00273) RY*( 2) C 5 s( 0.00%)p 1.00( 98.46%)d 0.02( 1.53%) 0.0000 0.0002 0.0032 -0.0001 -0.0382 0.9482 0.0064 -0.1652 -0.0094 0.2381 0.1068 -0.0252 0.0330 0.0452 -0.0133 116. (0.00062) RY*( 3) C 5 s( 0.00%)p 1.00( 1.19%)d83.09( 98.81%) -0.0000 -0.0001 0.0024 0.0018 0.0015 -0.0190 -0.0030 0.0340 -0.0086 0.1014 -0.3237 -0.8532 0.0518 0.1301 -0.3686 117. (0.00042) RY*( 4) C 5 s( 0.02%)p99.99( 89.04%)d99.99( 10.95%) 0.0000 -0.0003 0.0114 0.0054 -0.0014 -0.1691 0.0020 0.2976 0.0072 0.8793 0.0691 0.0134 -0.2543 0.0850 0.1806 118. (0.00025) RY*( 5) C 5 s( 95.89%)p 0.00( 0.11%)d 0.04( 4.00%) 0.0000 0.0028 0.9709 0.1273 -0.0049 -0.0057 -0.0186 -0.0247 0.0063 -0.0065 0.0662 -0.0649 -0.0226 -0.1729 0.0311 119. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.58%)d62.26( 98.42%) 0.0000 0.0000 0.0028 0.0032 0.0254 -0.1175 -0.0045 0.0208 0.0064 -0.0296 0.8508 -0.2040 0.2676 0.3683 -0.1073 120. (0.00005) RY*( 7) C 5 s( 55.54%)p 0.00( 0.22%)d 0.80( 44.24%) 121. (0.00000) RY*( 8) C 5 s( 3.86%)p 2.17( 8.39%)d22.72( 87.75%) 122. (0.00001) RY*( 9) C 5 s( 6.08%)p 1.31( 7.99%)d14.13( 85.93%) 123. (0.00001) RY*(10) C 5 s( 38.04%)p 0.03( 1.26%)d 1.60( 60.69%) 124. (0.00518) RY*( 1) C 6 s( 0.64%)p99.99( 92.36%)d11.03( 7.01%) -0.0000 -0.0129 0.0765 0.0183 -0.0235 -0.6681 0.0186 0.6037 -0.0099 -0.3344 0.2412 -0.0949 0.0464 -0.0272 0.0011 125. (0.00281) RY*( 2) C 6 s( 0.08%)p99.99( 98.47%)d17.90( 1.44%) -0.0000 -0.0003 0.0281 0.0038 -0.0263 0.6917 -0.0297 0.7016 0.0054 -0.1116 -0.0161 -0.0193 -0.0417 -0.1095 0.0102 126. (0.00057) RY*( 3) C 6 s( 0.31%)p 0.90( 0.28%)d99.99( 99.40%) 0.0000 0.0000 0.0540 0.0148 -0.0007 0.0072 0.0022 -0.0234 0.0090 -0.0463 -0.1096 -0.6710 -0.6236 0.3440 0.1568 127. (0.00042) RY*( 4) C 6 s( 0.03%)p99.99( 89.77%)d99.99( 10.20%) 0.0000 0.0006 0.0171 -0.0053 0.0014 0.1681 -0.0023 -0.3050 -0.0063 -0.8811 -0.0955 -0.1479 0.1887 -0.0382 -0.1842 128. (0.00028) RY*( 5) C 6 s( 96.36%)p 0.00( 0.24%)d 0.04( 3.41%) 0.0000 0.0027 0.9769 0.0955 0.0143 0.0096 -0.0131 -0.0310 0.0080 0.0293 -0.1252 0.1079 0.0345 0.0745 0.0058 129. (0.00010) RY*( 6) C 6 s( 0.65%)p 2.37( 1.54%)d99.99( 97.81%) 0.0000 0.0009 0.0806 -0.0006 0.0189 -0.0794 0.0185 -0.0907 -0.0027 0.0121 -0.1066 -0.1488 -0.2987 -0.9208 0.0868 130. (0.00005) RY*( 7) C 6 s( 54.02%)p 0.01( 0.28%)d 0.85( 45.70%) 131. (0.00001) RY*( 8) C 6 s( 5.43%)p 1.39( 7.53%)d16.03( 87.03%) 132. (0.00001) RY*( 9) C 6 s( 10.86%)p 0.67( 7.28%)d 7.54( 81.86%) 133. (0.00001) RY*(10) C 6 s( 31.66%)p 0.08( 2.39%)d 2.08( 65.96%) 134. (0.00579) RY*( 1) C 7 s( 0.16%)p99.99( 92.90%)d43.00( 6.94%) -0.0000 -0.0094 0.0390 -0.0016 -0.0288 -0.9022 -0.0139 -0.3321 0.0026 -0.0608 -0.1310 -0.0063 -0.0719 -0.2117 0.0470 135. (0.00273) RY*( 2) C 7 s( 0.34%)p99.99( 97.66%)d 5.95( 2.00%) -0.0000 -0.0088 0.0569 0.0076 0.0135 -0.3031 -0.0277 0.8808 0.0111 -0.3285 -0.1030 0.0493 0.0055 0.0806 0.0220 136. (0.00089) RY*( 3) C 7 s( 0.16%)p99.99( 57.45%)d99.99( 42.40%) 0.0000 0.0006 0.0366 0.0148 -0.0010 0.1303 0.0022 -0.2168 0.0070 -0.7144 -0.1868 -0.2151 0.4326 -0.1123 -0.3782 137. (0.00051) RY*( 4) C 7 s( 0.19%)p99.99( 38.42%)d99.99( 61.39%) 0.0000 0.0005 0.0387 0.0206 0.0014 0.1055 -0.0017 -0.1966 -0.0064 -0.5782 0.1290 0.0085 -0.6059 0.2483 0.4104 138. (0.00036) RY*( 5) C 7 s( 98.43%)p 0.01( 0.67%)d 0.01( 0.90%) 0.0000 0.0039 0.9884 0.0861 0.0201 0.0218 0.0079 -0.0293 0.0039 0.0696 0.0625 0.0046 0.0434 0.0558 -0.0085 139. (0.00012) RY*( 6) C 7 s( 0.11%)p18.75( 2.09%)d99.99( 97.80%) 0.0000 0.0020 0.0101 0.0318 -0.0089 0.0437 0.0223 -0.1144 -0.0092 0.0726 -0.8033 0.3435 0.0298 0.4603 0.0446 140. (0.00005) RY*( 7) C 7 s( 70.35%)p 0.00( 0.20%)d 0.42( 29.44%) 141. (0.00003) RY*( 8) C 7 s( 0.04%)p99.99( 3.78%)d99.99( 96.18%) 142. (0.00003) RY*( 9) C 7 s( 1.13%)p 5.92( 6.71%)d81.24( 92.15%) 143. (0.00001) RY*(10) C 7 s( 29.11%)p 0.01( 0.27%)d 2.43( 70.62%) 144. (0.00107) RY*( 1) H 8 s(100.00%) -0.0021 1.0000 145. (0.00084) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 146. (0.00083) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 147. (0.00084) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 148. (0.00106) RY*( 1) H 12 s(100.00%) -0.0022 1.0000 149. (0.00739) RY*( 1) C 13 s( 7.63%)p12.02( 91.68%)d 0.09( 0.69%) 0.0000 -0.0177 0.2744 0.0261 -0.0201 -0.7816 -0.0080 -0.2089 -0.0477 0.5095 0.0240 0.0463 0.0093 0.0144 -0.0624 150. (0.00456) RY*( 2) C 13 s( 8.82%)p 9.66( 85.18%)d 0.68( 6.00%) 0.0000 0.0306 0.2942 0.0269 0.0263 0.5190 0.0039 0.1668 -0.0114 0.7442 -0.0759 -0.1560 -0.0413 -0.0923 0.1404 151. (0.00113) RY*( 3) C 13 s( 76.50%)p 0.25( 18.76%)d 0.06( 4.74%) -0.0000 0.0069 0.8736 0.0422 -0.0315 -0.0056 -0.0114 0.1106 0.0012 -0.4174 0.0606 -0.1621 -0.0628 -0.1126 0.0284 152. (0.00109) RY*( 4) C 13 s( 1.46%)p66.75( 97.39%)d 0.79( 1.15%) -0.0000 -0.0039 0.1205 0.0075 -0.0099 0.2781 0.0046 -0.9464 0.0010 -0.0265 -0.0625 -0.0239 0.0209 0.0797 -0.0165 153. (0.00066) RY*( 5) C 13 s( 0.20%)p 2.62( 0.52%)d99.99( 99.28%) 0.0000 0.0006 0.0442 0.0051 0.0018 -0.0228 -0.0110 0.0634 -0.0001 -0.0230 -0.3566 -0.2527 0.8783 0.1578 -0.0740 154. (0.00025) RY*( 6) C 13 s( 0.79%)p 0.26( 0.20%)d99.99( 99.01%) -0.0000 -0.0024 0.0841 -0.0281 -0.0106 0.0020 -0.0016 -0.0279 0.0165 -0.0295 -0.0695 0.6722 0.2631 -0.2665 0.6271 155. (0.00015) RY*( 7) C 13 s( 1.08%)p 0.86( 0.93%)d90.83( 97.99%) 0.0000 0.0020 0.1011 -0.0239 -0.0009 -0.0202 -0.0135 0.0847 0.0009 -0.0390 -0.7692 0.2203 -0.3451 0.4695 0.0104 156. (0.00009) RY*( 8) C 13 s( 17.57%)p 0.25( 4.35%)d 4.44( 78.08%) 157. (0.00005) RY*( 9) C 13 s( 35.84%)p 0.03( 0.91%)d 1.76( 63.25%) 158. (0.00002) RY*(10) C 13 s( 50.15%)p 0.00( 0.16%)d 0.99( 49.69%) 159. (0.00567) RY*( 1) C 14 s( 0.06%)p99.99( 92.92%)d99.99( 7.02%) 0.0000 -0.0096 0.0210 -0.0081 0.0247 0.7767 0.0058 0.1864 -0.0182 -0.5387 -0.0080 0.2529 0.0663 -0.0412 0.0061 160. (0.00284) RY*( 2) C 14 s( 0.28%)p99.99( 97.77%)d 6.87( 1.95%) -0.0000 -0.0098 0.0516 0.0092 0.0181 -0.5247 0.0056 -0.1945 0.0260 -0.8145 -0.0325 -0.0055 0.0168 -0.0789 0.1091 161. (0.00080) RY*( 3) C 14 s( 0.24%)p99.99( 48.25%)d99.99( 51.50%) 0.0000 0.0013 0.0487 0.0089 -0.0040 -0.1778 0.0117 0.6708 -0.0001 -0.0270 0.3004 -0.1872 0.5783 -0.2279 -0.0580 162. (0.00050) RY*( 4) C 14 s( 4.56%)p 9.96( 45.37%)d10.99( 50.07%) -0.0000 -0.0004 0.2112 0.0308 -0.0046 0.1889 0.0025 -0.6441 0.0016 0.0566 0.5124 -0.1270 0.3584 -0.3024 -0.0464 163. (0.00034) RY*( 5) C 14 s( 93.45%)p 0.02( 1.52%)d 0.05( 5.03%) -0.0000 0.0033 0.9638 0.0751 -0.0150 0.0073 -0.0083 0.1177 0.0119 0.0287 -0.1331 -0.0791 -0.1362 0.0814 0.0337 164. (0.00011) RY*( 6) C 14 s( 0.35%)p 5.39( 1.88%)d99.99( 97.77%) 0.0000 0.0008 -0.0416 0.0419 -0.0133 0.0811 -0.0044 0.0093 -0.0207 0.1073 -0.2185 -0.1221 0.0290 -0.3920 0.8721 165. (0.00005) RY*( 7) C 14 s( 71.92%)p 0.01( 0.50%)d 0.38( 27.58%) 166. (0.00002) RY*( 8) C 14 s( 2.81%)p 1.74( 4.90%)d32.85( 92.29%) 167. (0.00003) RY*( 9) C 14 s( 3.87%)p 1.68( 6.51%)d23.17( 89.62%) 168. (0.00001) RY*(10) C 14 s( 22.48%)p 0.02( 0.53%)d 3.42( 76.99%) 169. (0.00519) RY*( 1) C 15 s( 0.56%)p99.99( 92.48%)d12.35( 6.95%) -0.0000 -0.0131 0.0717 0.0180 -0.0042 -0.1378 -0.0033 -0.0917 -0.0311 -0.9468 0.0463 -0.0803 -0.0381 0.0869 -0.2279 170. (0.00283) RY*( 2) C 15 s( 0.13%)p99.99( 98.42%)d11.16( 1.45%) -0.0000 -0.0004 0.0357 0.0047 0.0385 -0.9457 0.0101 -0.2470 -0.0056 0.1652 0.0174 0.1085 0.0285 0.0129 -0.0378 171. (0.00059) RY*( 3) C 15 s( 0.00%)p 1.00( 3.95%)d24.31( 96.05%) 0.0000 0.0001 0.0064 -0.0006 0.0019 -0.0497 -0.0076 0.1919 0.0005 -0.0115 0.8318 -0.0194 -0.1239 -0.5028 0.0073 172. (0.00041) RY*( 4) C 15 s( 0.04%)p99.99( 85.47%)d99.99( 14.49%) 0.0000 0.0002 0.0189 0.0012 -0.0023 -0.2408 0.0073 0.8912 -0.0001 -0.0497 -0.1327 -0.0855 0.3391 0.0650 -0.0289 173. (0.00029) RY*( 5) C 15 s( 96.88%)p 0.00( 0.26%)d 0.03( 2.86%) 0.0000 0.0027 0.9792 0.1003 0.0044 0.0340 0.0012 -0.0078 0.0203 0.0301 -0.0463 -0.0271 -0.0057 -0.0666 0.1458 174. (0.00010) RY*( 6) C 15 s( 0.66%)p 2.38( 1.56%)d99.99( 97.78%) 0.0000 0.0013 0.0811 -0.0022 -0.0250 0.1183 -0.0067 0.0289 0.0053 -0.0101 0.1141 0.8980 0.2288 0.0939 -0.3116 175. (0.00005) RY*( 7) C 15 s( 54.88%)p 0.00( 0.25%)d 0.82( 44.87%) 176. (0.00000) RY*( 8) C 15 s( 0.02%)p99.99( 10.53%)d99.99( 89.45%) 177. (0.00001) RY*( 9) C 15 s( 45.33%)p 0.02( 0.75%)d 1.19( 53.92%) 178. (0.00001) RY*(10) C 15 s( 1.53%)p 4.22( 6.46%)d60.05( 92.01%) 179. (0.00482) RY*( 1) C 16 s( 0.58%)p99.99( 91.94%)d12.79( 7.48%) -0.0000 -0.0129 0.0737 0.0157 -0.0282 -0.8580 -0.0088 -0.2599 -0.0110 -0.3386 -0.0763 -0.1737 -0.0418 -0.1083 0.1590 180. (0.00273) RY*( 2) C 16 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0003 0.0045 0.0001 -0.0140 0.3495 -0.0022 0.0516 0.0373 -0.9264 -0.0181 0.0896 0.0312 -0.0363 0.0681 181. (0.00062) RY*( 3) C 16 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) -0.0000 -0.0000 0.0024 0.0013 -0.0027 0.0138 0.0094 -0.0450 -0.0003 0.0004 0.3036 0.2394 -0.9080 -0.1322 0.0788 182. (0.00042) RY*( 4) C 16 s( 0.01%)p99.99( 89.97%)d99.99( 10.02%) 0.0000 -0.0002 0.0100 0.0015 0.0023 0.2566 -0.0071 -0.9119 0.0004 0.0463 -0.2616 0.0354 -0.0533 0.1666 0.0004 183. (0.00026) RY*( 5) C 16 s( 95.94%)p 0.00( 0.11%)d 0.04( 3.95%) 0.0000 0.0029 0.9712 0.1268 0.0185 0.0148 0.0051 0.0163 0.0064 0.0137 0.0253 0.1352 0.0307 0.0245 -0.1381 184. (0.00010) RY*( 6) C 16 s( 0.05%)p32.78( 1.57%)d99.99( 98.38%) 0.0000 0.0001 0.0195 -0.0101 -0.0092 0.0477 -0.0013 0.0076 0.0249 -0.1127 0.1404 -0.7174 -0.2332 0.2980 -0.5533 185. (0.00005) RY*( 7) C 16 s( 55.90%)p 0.00( 0.21%)d 0.79( 43.89%) 186. (0.00000) RY*( 8) C 16 s( 2.34%)p 3.65( 8.56%)d38.05( 89.10%) 187. (0.00001) RY*( 9) C 16 s( 13.62%)p 0.35( 4.71%)d 6.00( 81.67%) 188. (0.00001) RY*(10) C 16 s( 31.59%)p 0.14( 4.37%)d 2.03( 64.04%) 189. (0.00506) RY*( 1) C 17 s( 0.52%)p99.99( 92.23%)d13.89( 7.25%) 0.0000 -0.0129 0.0694 0.0153 -0.0224 -0.7460 -0.0056 -0.1840 0.0215 0.5752 -0.0191 0.2527 0.0698 -0.0515 0.0279 190. (0.00277) RY*( 2) C 17 s( 0.03%)p99.99( 98.56%)d53.37( 1.41%) 0.0000 -0.0001 0.0163 0.0004 0.0243 -0.5655 0.0086 -0.1936 0.0302 -0.7917 0.0334 0.0110 -0.0006 0.0487 -0.1026 191. (0.00057) RY*( 3) C 17 s( 0.00%)p 1.00( 4.87%)d19.55( 95.13%) -0.0000 0.0001 0.0042 -0.0004 0.0023 -0.0603 -0.0071 0.2117 0.0004 -0.0125 -0.4616 0.2368 -0.7562 0.3257 0.0647 192. (0.00040) RY*( 4) C 17 s( 0.06%)p99.99( 85.39%)d99.99( 14.55%) -0.0000 0.0002 0.0244 0.0037 -0.0021 -0.2477 0.0077 0.8894 -0.0008 -0.0386 0.3258 -0.0129 -0.0185 -0.1971 -0.0005 193. (0.00026) RY*( 5) C 17 s( 96.84%)p 0.00( 0.17%)d 0.03( 2.99%) -0.0000 0.0025 0.9792 0.0978 0.0155 0.0331 0.0031 -0.0141 -0.0135 -0.0036 -0.0186 -0.1669 -0.0406 0.0024 0.0048 194. (0.00011) RY*( 6) C 17 s( 0.23%)p 6.29( 1.46%)d99.99( 98.30%) -0.0000 -0.0001 0.0327 0.0354 -0.0154 0.0657 -0.0054 0.0187 -0.0210 0.0962 0.2635 0.1753 -0.0013 0.4139 -0.8435 195. (0.00005) RY*( 7) C 17 s( 57.41%)p 0.00( 0.26%)d 0.74( 42.33%) 196. (0.00000) RY*( 8) C 17 s( 2.76%)p 3.17( 8.76%)d32.00( 88.47%) 197. (0.00001) RY*( 9) C 17 s( 35.83%)p 0.03( 0.93%)d 1.76( 63.24%) 198. (0.00001) RY*(10) C 17 s( 6.35%)p 1.18( 7.51%)d13.57( 86.14%) 199. (0.00695) RY*( 1) C 18 s( 0.29%)p99.99( 94.51%)d18.22( 5.20%) 0.0000 -0.0072 0.0526 0.0062 0.0041 0.3708 0.0023 0.1459 0.0308 0.8862 0.0476 -0.0427 -0.0228 0.0792 -0.2028 200. (0.00317) RY*( 2) C 18 s( 0.02%)p99.99( 97.86%)d99.99( 2.12%) -0.0000 0.0100 -0.0022 0.0074 -0.0333 0.8846 -0.0081 0.2150 -0.0012 -0.3857 -0.0056 0.1300 0.0419 -0.0025 0.0503 201. (0.00093) RY*( 3) C 18 s( 0.02%)p99.99( 71.48%)d99.99( 28.50%) -0.0000 -0.0006 0.0128 0.0036 -0.0016 0.2124 0.0076 -0.8172 -0.0008 0.0431 -0.4230 -0.0342 0.1991 0.2543 -0.0229 202. (0.00055) RY*( 4) C 18 s( 1.45%)p17.27( 25.05%)d50.68( 73.50%) -0.0000 0.0003 0.1194 0.0159 0.0011 0.1351 -0.0076 -0.4815 -0.0027 0.0191 0.7217 -0.0444 -0.0167 -0.4600 0.0161 203. (0.00044) RY*( 5) C 18 s( 91.89%)p 0.01( 0.57%)d 0.08( 7.54%) -0.0000 0.0044 0.9528 0.1049 -0.0063 -0.0161 -0.0034 0.0693 -0.0230 -0.0096 -0.1666 -0.0984 -0.0181 -0.0716 0.1803 204. (0.00012) RY*( 6) C 18 s( 4.23%)p 0.33( 1.40%)d22.29( 94.36%) -0.0000 -0.0015 0.1893 -0.0806 0.0230 -0.1132 0.0058 -0.0231 -0.0090 0.0076 0.1340 0.8820 0.2339 0.1448 -0.2683 205. (0.00005) RY*( 7) C 18 s( 67.41%)p 0.00( 0.23%)d 0.48( 32.36%) 206. (0.00004) RY*( 8) C 18 s( 4.94%)p 1.22( 6.02%)d18.02( 89.04%) 207. (0.00002) RY*( 9) C 18 s( 0.01%)p99.99( 2.98%)d99.99( 97.01%) 208. (0.00001) RY*(10) C 18 s( 29.76%)p 0.00( 0.04%)d 2.36( 70.20%) 209. (0.00170) RY*( 1) H 19 s(100.00%) -0.0038 1.0000 210. (0.00084) RY*( 1) H 20 s(100.00%) -0.0015 1.0000 211. (0.00083) RY*( 1) H 21 s(100.00%) -0.0014 1.0000 212. (0.00084) RY*( 1) H 22 s(100.00%) -0.0014 1.0000 213. (0.00124) RY*( 1) H 23 s(100.00%) -0.0022 1.0000 214. (0.00702) RY*( 1) C 24 s( 6.65%)p13.91( 92.47%)d 0.13( 0.88%) -0.0000 -0.0197 0.2559 0.0249 0.0250 0.4644 -0.0081 -0.7185 -0.0437 0.4361 -0.0387 -0.0184 0.0556 0.0195 -0.0592 215. (0.00447) RY*( 2) C 24 s( 9.75%)p 8.66( 84.44%)d 0.60( 5.81%) 0.0000 0.0298 0.3097 0.0271 -0.0141 -0.4565 0.0220 0.2453 -0.0127 0.7583 0.1285 0.0652 -0.1549 -0.0117 0.1149 216. (0.00149) RY*( 3) C 24 s( 44.37%)p 1.20( 53.09%)d 0.06( 2.54%) 0.0000 0.0044 0.6646 0.0451 0.0116 0.5283 -0.0255 0.4799 -0.0009 -0.1439 0.0673 0.0692 -0.0933 -0.0832 -0.0217 217. (0.00084) RY*( 4) C 24 s( 34.47%)p 1.82( 62.77%)d 0.08( 2.76%) 0.0000 0.0050 0.5868 0.0196 0.0179 -0.5094 -0.0121 -0.4055 0.0007 -0.4509 0.0244 0.1174 -0.0538 0.0680 0.0753 218. (0.00066) RY*( 5) C 24 s( 0.10%)p12.88( 1.29%)d99.99( 98.61%) -0.0000 0.0003 0.0315 0.0018 0.0088 -0.0833 0.0061 -0.0625 0.0032 -0.0435 0.3971 -0.6230 -0.2981 -0.2892 -0.5175 219. (0.00025) RY*( 6) C 24 s( 0.66%)p 0.45( 0.30%)d99.99( 99.04%) 0.0000 -0.0018 0.0790 -0.0192 0.0030 0.0387 -0.0116 0.0258 0.0156 -0.0207 0.2949 -0.5921 0.3983 0.1995 0.5953 220. (0.00016) RY*( 7) C 24 s( 0.08%)p 6.99( 0.55%)d99.99( 99.37%) 0.0000 0.0013 -0.0129 0.0249 -0.0083 0.0548 -0.0097 0.0486 -0.0016 0.0008 0.0445 -0.0870 -0.3218 0.9161 -0.2035 221. (0.00009) RY*( 8) C 24 s( 16.24%)p 0.27( 4.35%)d 4.89( 79.41%) 222. (0.00005) RY*( 9) C 24 s( 40.15%)p 0.02( 0.69%)d 1.47( 59.15%) 223. (0.00001) RY*(10) C 24 s( 47.57%)p 0.00( 0.12%)d 1.10( 52.31%) 224. (0.00560) RY*( 1) C 25 s( 0.05%)p99.99( 92.85%)d99.99( 7.10%) -0.0000 -0.0087 0.0184 -0.0080 -0.0129 -0.3578 0.0238 0.7354 -0.0156 -0.5086 0.0206 -0.1411 0.1988 0.1025 0.0256 225. (0.00283) RY*( 2) C 25 s( 0.30%)p99.99( 97.88%)d 5.98( 1.81%) -0.0000 -0.0099 0.0534 0.0091 -0.0184 0.5319 0.0078 -0.2875 0.0263 -0.7824 0.0866 -0.0295 -0.0411 0.0280 0.0854 226. (0.00083) RY*( 3) C 25 s( 0.01%)p 1.00( 58.49%)d 0.71( 41.50%) -0.0000 -0.0015 -0.0029 0.0090 0.0097 0.5813 0.0063 0.4420 0.0049 0.2270 -0.0662 0.2718 0.3129 -0.3243 0.3655 227. (0.00053) RY*( 4) C 25 s( 0.15%)p99.99( 37.01%)d99.99( 62.84%) -0.0000 0.0012 0.0383 -0.0053 0.0029 -0.4492 0.0027 -0.3602 0.0030 -0.1964 -0.0329 0.1661 0.4170 -0.6022 0.2513 228. (0.00035) RY*( 5) C 25 s( 98.03%)p 0.00( 0.44%)d 0.02( 1.53%) 0.0000 0.0035 0.9862 0.0879 0.0080 -0.0234 -0.0171 0.0374 0.0106 0.0446 0.0174 0.0589 -0.1061 -0.0116 0.0098 229. (0.00012) RY*( 6) C 25 s( 0.36%)p 5.68( 2.06%)d99.99( 97.58%) -0.0000 -0.0007 0.0511 -0.0318 -0.0146 0.1181 0.0054 -0.0098 0.0194 -0.0771 -0.5470 0.2240 0.3571 -0.0093 -0.7063 230. (0.00005) RY*( 7) C 25 s( 69.87%)p 0.01( 0.65%)d 0.42( 29.47%) 231. (0.00003) RY*( 8) C 25 s( 0.65%)p 7.30( 4.77%)d99.99( 94.58%) 232. (0.00004) RY*( 9) C 25 s( 3.89%)p 1.45( 5.62%)d23.28( 90.49%) 233. (0.00001) RY*(10) C 25 s( 26.71%)p 0.01( 0.37%)d 2.73( 72.93%) 234. (0.00521) RY*( 1) C 26 s( 0.58%)p99.99( 92.51%)d11.96( 6.91%) -0.0000 -0.0130 0.0727 0.0179 0.0115 0.3546 0.0040 0.1110 -0.0292 -0.8866 -0.1080 0.1201 0.0088 -0.0582 -0.1988 235. (0.00282) RY*( 2) C 26 s( 0.12%)p99.99( 98.40%)d12.20( 1.47%) -0.0000 -0.0005 0.0344 0.0048 -0.0225 0.5446 0.0329 -0.8195 -0.0038 0.1190 -0.0305 -0.0540 0.0920 0.0407 -0.0279 236. (0.00061) RY*( 3) C 26 s( 0.11%)p99.99( 10.77%)d99.99( 89.13%) 0.0000 0.0000 0.0315 0.0091 0.0050 -0.2501 0.0031 -0.1743 0.0031 -0.1212 -0.2605 0.2238 -0.2470 0.8435 0.0280 237. (0.00042) RY*( 4) C 26 s( 0.11%)p99.99( 79.03%)d99.99( 20.86%) 0.0000 0.0002 0.0326 0.0048 0.0054 0.6648 0.0051 0.4903 0.0036 0.3284 -0.1801 0.2779 0.0617 0.2261 0.2098 238. (0.00029) RY*( 5) C 26 s( 96.59%)p 0.00( 0.25%)d 0.03( 3.16%) 0.0000 0.0028 0.9780 0.0974 -0.0084 -0.0389 -0.0012 0.0059 0.0192 0.0223 0.1107 -0.0436 -0.0628 -0.0211 0.1142 239. (0.00010) RY*( 6) C 26 s( 0.74%)p 2.16( 1.61%)d99.99( 97.65%) 0.0000 0.0013 0.0859 -0.0083 0.0142 -0.0638 -0.0219 0.1063 0.0040 0.0020 -0.2291 -0.4331 0.7813 0.2804 -0.2176 240. (0.00005) RY*( 7) C 26 s( 55.02%)p 0.00( 0.22%)d 0.81( 44.76%) 241. (0.00001) RY*( 8) C 26 s( 41.67%)p 0.04( 1.77%)d 1.36( 56.56%) 242. (0.00000) RY*( 9) C 26 s( 4.16%)p 1.89( 7.89%)d21.13( 87.95%) 243. (0.00001) RY*(10) C 26 s( 0.93%)p 8.28( 7.69%)d98.44( 91.38%) 244. (0.00482) RY*( 1) C 27 s( 0.58%)p99.99( 91.95%)d12.79( 7.47%) 0.0000 -0.0129 0.0737 0.0156 0.0210 0.6411 -0.0207 -0.6248 -0.0114 -0.3422 0.1473 0.0736 -0.1697 -0.0277 0.1341 245. (0.00272) RY*( 2) C 27 s( 0.00%)p 1.00( 98.46%)d 0.02( 1.54%) 0.0000 0.0002 0.0033 0.0000 -0.0009 0.0297 -0.0200 0.4991 0.0345 -0.8562 0.0402 -0.0753 0.0480 0.0424 0.0630 246. (0.00062) RY*( 3) C 27 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 0.0000 -0.0000 0.0033 0.0006 -0.0071 0.0556 -0.0054 0.0454 -0.0033 0.0236 -0.3866 0.6327 0.3221 0.2299 0.5365 247. (0.00043) RY*( 4) C 27 s( 0.10%)p99.99( 89.60%)d99.99( 10.30%) -0.0000 0.0000 0.0314 0.0041 -0.0061 -0.7043 -0.0038 -0.5352 -0.0024 -0.3370 -0.0694 0.0429 -0.1073 0.2900 -0.0275 248. (0.00025) RY*( 5) C 27 s( 95.79%)p 0.00( 0.17%)d 0.04( 4.05%) -0.0000 0.0029 0.9705 0.1261 -0.0133 0.0053 0.0138 0.0268 0.0065 0.0229 -0.0484 -0.0376 0.1579 0.0243 -0.1057 249. (0.00010) RY*( 6) C 27 s( 0.06%)p27.14( 1.58%)d99.99( 98.36%) 0.0000 0.0002 0.0234 -0.0059 -0.0010 0.0021 -0.0132 0.0656 0.0230 -0.1038 -0.3089 0.5812 -0.3888 -0.3506 -0.5257 250. (0.00005) RY*( 7) C 27 s( 55.62%)p 0.00( 0.22%)d 0.79( 44.16%) 251. (0.00001) RY*( 8) C 27 s( 5.31%)p 1.18( 6.26%)d16.67( 88.44%) 252. (0.00000) RY*( 9) C 27 s( 0.92%)p10.17( 9.36%)d97.46( 89.72%) 253. (0.00001) RY*(10) C 27 s( 41.66%)p 0.05( 1.96%)d 1.35( 56.38%) 254. (0.00504) RY*( 1) C 28 s( 0.50%)p99.99( 92.25%)d14.41( 7.24%) 0.0000 -0.0129 0.0680 0.0152 0.0086 0.3221 -0.0234 -0.7430 0.0195 0.5155 0.0365 -0.1489 0.1908 0.1038 0.0419 255. (0.00277) RY*( 2) C 28 s( 0.03%)p99.99( 98.52%)d41.55( 1.44%) 0.0000 0.0000 0.0186 0.0008 -0.0237 0.5611 0.0130 -0.2901 0.0289 -0.7646 -0.0661 0.0209 0.0358 -0.0093 -0.0908 256. (0.00058) RY*( 3) C 28 s( 0.00%)p 1.00( 5.33%)d17.75( 94.66%) 0.0000 -0.0000 0.0030 0.0042 -0.0054 0.1727 -0.0041 0.1298 -0.0027 0.0813 0.1186 -0.3739 -0.5202 0.5526 -0.4657 257. (0.00039) RY*( 4) C 28 s( 0.37%)p99.99( 84.25%)d41.17( 15.37%) -0.0000 0.0001 0.0604 0.0092 -0.0058 -0.6938 -0.0035 -0.5141 -0.0038 -0.3112 -0.1003 0.0847 -0.1174 0.3503 -0.0010 258. (0.00026) RY*( 5) C 28 s( 96.55%)p 0.00( 0.43%)d 0.03( 3.02%) -0.0000 0.0025 0.9777 0.0978 -0.0058 0.0246 0.0160 0.0539 -0.0119 0.0179 0.0241 0.0951 -0.1172 -0.0828 -0.0030 259. (0.00011) RY*( 6) C 28 s( 0.22%)p 6.91( 1.49%)d99.99( 98.29%) -0.0000 0.0001 0.0329 0.0328 0.0155 -0.0645 -0.0078 0.0348 -0.0201 0.0940 -0.5435 0.1257 0.3724 -0.0630 -0.7274 260. (0.00005) RY*( 7) C 28 s( 56.67%)p 0.00( 0.26%)d 0.76( 43.07%) 261. (0.00001) RY*( 8) C 28 s( 2.46%)p 3.05( 7.50%)d36.64( 90.04%) 262. (0.00001) RY*( 9) C 28 s( 31.49%)p 0.07( 2.35%)d 2.10( 66.15%) 263. (0.00001) RY*(10) C 28 s( 11.73%)p 0.66( 7.75%)d 6.86( 80.52%) 264. (0.00687) RY*( 1) C 29 s( 0.26%)p99.99( 94.35%)d21.00( 5.39%) 0.0000 -0.0074 0.0499 0.0049 -0.0131 -0.4655 -0.0049 0.0899 0.0284 0.8472 -0.1037 0.0846 0.0268 -0.0402 -0.1836 265. (0.00312) RY*( 2) C 29 s( 0.01%)p99.99( 97.90%)d99.99( 2.09%) -0.0000 0.0101 0.0034 0.0060 0.0200 -0.4626 -0.0270 0.8129 -0.0021 -0.3211 0.0037 -0.1017 0.0821 0.0446 0.0421 266. (0.00101) RY*( 3) C 29 s( 0.00%)p 1.00( 71.32%)d 0.40( 28.67%) -0.0000 -0.0010 -0.0041 0.0043 -0.0058 0.6317 -0.0054 0.4742 -0.0038 0.2987 0.1806 -0.2139 0.0464 -0.4454 -0.0885 267. (0.00051) RY*( 4) C 29 s( 10.56%)p 2.16( 22.85%)d 6.30( 66.59%) -0.0000 0.0004 0.3222 0.0426 0.0083 0.3566 0.0031 0.2724 -0.0056 0.1644 -0.1584 0.1480 -0.2856 0.7324 0.0306 268. (0.00042) RY*( 5) C 29 s( 83.10%)p 0.04( 2.96%)d 0.17( 13.94%) -0.0000 0.0042 0.9067 0.0948 0.0083 -0.1266 -0.0003 -0.0970 -0.0210 -0.0603 0.2244 -0.0357 -0.0284 -0.2549 0.1483 269. (0.00012) RY*( 6) C 29 s( 3.55%)p 0.42( 1.50%)d26.73( 94.95%) -0.0000 -0.0018 0.1773 -0.0639 -0.0121 0.0772 0.0211 -0.0910 -0.0076 0.0099 -0.2523 -0.4846 0.7426 0.2601 -0.1787 270. (0.00005) RY*( 7) C 29 s( 66.17%)p 0.00( 0.16%)d 0.51( 33.67%) 271. (0.00004) RY*( 8) C 29 s( 4.89%)p 1.25( 6.12%)d18.21( 88.99%) 272. (0.00002) RY*( 9) C 29 s( 2.62%)p 1.06( 2.79%)d36.12( 94.60%) 273. (0.00001) RY*(10) C 29 s( 28.84%)p 0.01( 0.22%)d 2.46( 70.94%) 274. (0.00168) RY*( 1) H 30 s(100.00%) -0.0036 1.0000 275. (0.00084) RY*( 1) H 31 s(100.00%) -0.0015 1.0000 276. (0.00083) RY*( 1) H 32 s(100.00%) -0.0014 1.0000 277. (0.00084) RY*( 1) H 33 s(100.00%) -0.0014 1.0000 278. (0.00106) RY*( 1) H 34 s(100.00%) -0.0020 1.0000 279. (0.00079) RY*( 1) O 35 s( 3.59%)p26.34( 94.55%)d 0.52( 1.86%) -0.0000 -0.0002 0.1887 -0.0167 0.0019 0.2129 0.0109 0.9466 -0.0023 0.0631 -0.0125 0.0258 0.1306 0.0145 0.0230 280. (0.00068) RY*( 2) O 35 s( 0.31%)p99.99( 98.57%)d 3.67( 1.13%) 0.0000 0.0002 0.0554 -0.0025 0.0100 0.9658 -0.0010 -0.2296 -0.0010 0.0116 -0.0400 0.0934 -0.0166 -0.0248 0.0077 281. (0.00023) RY*( 3) O 35 s( 93.13%)p 0.05( 4.86%)d 0.02( 2.01%) -0.0000 0.0027 0.9649 0.0166 0.0021 -0.0994 0.0055 -0.1829 -0.0192 0.0697 -0.0577 0.0100 0.0365 0.1223 0.0203 282. (0.00012) RY*( 4) O 35 s( 0.76%)p63.73( 48.50%)d66.68( 50.74%) -0.0000 0.0168 -0.0475 0.0712 0.0012 -0.0086 0.0036 -0.0295 -0.0512 0.6938 -0.0005 0.0324 0.0873 -0.0020 -0.7062 283. (0.00004) RY*( 5) O 35 s( 1.07%)p46.36( 49.51%)d46.28( 49.43%) 284. (0.00001) RY*( 6) O 35 s( 0.03%)p49.96( 1.40%)d99.99( 98.57%) 285. (0.00001) RY*( 7) O 35 s( 3.30%)p 0.74( 2.44%)d28.55( 94.26%) 286. (0.00002) RY*( 8) O 35 s( 4.45%)p 0.13( 0.60%)d21.35( 94.95%) 287. (0.00001) RY*( 9) O 35 s( 0.76%)p 0.36( 0.27%)d99.99( 98.97%) 288. (0.00000) RY*(10) O 35 s( 92.63%)p 0.00( 0.29%)d 0.08( 7.08%) 289. (0.13817) BD*( 1) P 1 - C 2 ( 64.86%) 0.8054* P 1 s( 24.07%)p 3.10( 74.62%)d 0.05( 1.32%) -0.0000 0.0002 0.4905 0.0099 0.0011 0.0001 0.1812 0.0028 0.0002 0.8019 0.0301 -0.0001 -0.2630 0.0169 0.0348 -0.0179 -0.0749 -0.0697 -0.0339 ( 35.14%) -0.5928* C 2 s( 28.69%)p 2.48( 71.29%)d 0.00( 0.02%) -0.0001 0.5352 0.0210 -0.0028 -0.1948 0.0076 -0.7756 0.0501 0.2660 -0.0111 0.0042 -0.0014 -0.0073 -0.0090 -0.0056 290. (0.13539) BD*( 1) P 1 - C 13 ( 64.86%) 0.8054* P 1 s( 24.14%)p 3.09( 74.59%)d 0.05( 1.27%) -0.0000 0.0003 0.4909 0.0189 0.0004 -0.0002 -0.7650 -0.0197 -0.0000 -0.2280 -0.0156 -0.0000 -0.3287 0.0014 0.0333 0.0822 0.0256 0.0592 -0.0265 ( 35.14%) -0.5928* C 13 s( 28.59%)p 2.50( 71.39%)d 0.00( 0.02%) -0.0001 0.5342 0.0236 -0.0028 0.7530 -0.0468 0.2241 -0.0189 0.3065 -0.0134 0.0060 0.0080 0.0026 0.0082 -0.0029 291. (0.13598) BD*( 1) P 1 - C 24 ( 64.91%) 0.8057* P 1 s( 24.03%)p 3.11( 74.68%)d 0.05( 1.29%) -0.0000 0.0003 0.4898 0.0186 0.0004 0.0002 0.6033 0.0121 -0.0001 -0.5317 -0.0227 -0.0000 -0.3154 0.0026 -0.0693 -0.0609 0.0588 0.0132 -0.0283 ( 35.09%) -0.5923* C 24 s( 28.65%)p 2.49( 71.33%)d 0.00( 0.02%) -0.0001 0.5347 0.0230 -0.0029 -0.5735 0.0366 0.5368 -0.0348 0.3058 -0.0143 -0.0100 -0.0069 0.0050 0.0012 -0.0032 292. (0.04011) BD*( 1) P 1 - O 35 ( 74.25%) 0.8617* P 1 s( 28.09%)p 2.52( 70.83%)d 0.04( 1.08%) 0.0000 0.0003 -0.5267 0.0590 0.0018 0.0000 0.0168 -0.0041 0.0000 0.0405 -0.0074 0.0001 -0.8396 -0.0365 -0.0012 0.0047 0.0128 0.0009 -0.1029 ( 25.75%) -0.5074* O 35 s( 34.67%)p 1.87( 64.90%)d 0.01( 0.43%) -0.0000 -0.5885 0.0183 -0.0001 -0.0309 0.0001 -0.0799 -0.0012 0.8010 0.0075 -0.0003 0.0036 0.0090 0.0002 -0.0651 293. (0.02158) BD*( 1) C 2 - C 3 ( 48.99%) 0.7000* C 2 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) 0.0001 -0.5938 0.0172 -0.0012 -0.7646 -0.0297 -0.2393 -0.0033 -0.0629 -0.0056 -0.0098 -0.0029 0.0010 -0.0119 0.0110 ( 51.01%) -0.7142* C 3 s( 34.70%)p 1.88( 65.26%)d 0.00( 0.04%) 0.0000 -0.5890 0.0099 -0.0008 0.7527 0.0046 0.2875 0.0218 0.0533 -0.0071 -0.0098 -0.0037 0.0002 -0.0131 0.0110 294. (0.02204) BD*( 1) C 2 - C 7 ( 48.99%) 0.6999* C 2 s( 35.92%)p 1.78( 64.05%)d 0.00( 0.04%) 0.0001 -0.5990 0.0189 -0.0012 0.5886 0.0278 -0.4679 -0.0103 0.2722 0.0101 0.0128 -0.0077 0.0078 -0.0019 0.0080 ( 51.01%) -0.7142* C 7 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) 0.0000 -0.5891 0.0108 -0.0006 -0.5587 0.0061 0.5142 0.0233 -0.2742 -0.0068 0.0141 -0.0084 0.0076 -0.0028 0.0082 295. (0.36654) BD*( 2) C 2 - C 7 ( 46.14%) 0.6793* C 2 s( 0.04%)p99.99( 99.94%)d 0.59( 0.02%) 0.0000 0.0185 0.0060 0.0004 0.1700 0.0018 -0.3462 -0.0045 -0.9222 -0.0113 0.0041 0.0051 -0.0097 0.0029 0.0088 ( 53.86%) -0.7339* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0019 0.0030 0.0004 0.1665 -0.0025 -0.3187 -0.0009 -0.9329 0.0021 -0.0068 -0.0173 0.0027 0.0011 -0.0077 296. (0.01634) BD*( 1) C 3 - C 4 ( 49.72%) 0.7051* C 3 s( 35.59%)p 1.81( 64.37%)d 0.00( 0.04%) 0.0001 -0.5965 0.0094 -0.0008 -0.1968 -0.0353 -0.7462 -0.0074 0.2166 -0.0049 -0.0052 0.0010 0.0099 0.0137 0.0084 ( 50.28%) -0.7091* C 4 s( 35.20%)p 1.84( 64.76%)d 0.00( 0.04%) 0.0000 -0.5932 0.0086 -0.0007 0.1673 -0.0268 0.7544 0.0204 -0.2219 -0.0124 -0.0090 0.0019 0.0085 0.0126 0.0092 297. (0.30470) BD*( 2) C 3 - C 4 ( 51.09%) 0.7148* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0017 -0.0036 -0.0006 -0.1857 0.0011 0.3174 -0.0030 0.9297 -0.0068 -0.0049 -0.0037 0.0143 -0.0048 -0.0123 ( 48.91%) -0.6994* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0012 -0.0014 -0.0003 -0.1820 0.0019 0.3153 -0.0045 0.9311 -0.0113 -0.0017 -0.0135 -0.0127 0.0071 0.0030 298. (0.01368) BD*( 1) C 3 - H 12 ( 37.44%) 0.6119* C 3 s( 29.68%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0004 -0.5446 -0.0148 0.0013 -0.5989 0.0063 0.5082 -0.0172 -0.2922 0.0053 0.0170 -0.0099 0.0086 -0.0027 0.0084 ( 62.56%) -0.7910* H 12 s(100.00%) -1.0000 -0.0022 299. (0.01575) BD*( 1) C 4 - C 5 ( 50.00%) 0.7071* C 4 s( 35.06%)p 1.85( 64.90%)d 0.00( 0.04%) -0.0000 0.5920 -0.0080 0.0007 -0.5589 0.0104 0.5061 0.0339 -0.2814 -0.0093 -0.0138 0.0090 -0.0072 0.0042 -0.0075 ( 50.00%) -0.7071* C 5 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5926 -0.0075 0.0008 0.5880 0.0334 -0.4764 0.0136 0.2727 0.0020 -0.0144 0.0082 -0.0083 0.0005 -0.0076 300. (0.01215) BD*( 1) C 4 - H 11 ( 37.87%) 0.6154* C 4 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) 0.0003 -0.5449 -0.0131 0.0012 -0.7905 0.0149 -0.2709 0.0048 -0.0620 0.0008 -0.0118 -0.0028 -0.0003 -0.0154 0.0119 ( 62.13%) -0.7882* H 11 s(100.00%) -1.0000 -0.0014 301. (0.01569) BD*( 1) C 5 - C 6 ( 49.99%) 0.7071* C 5 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) 0.0001 -0.5933 0.0078 -0.0008 0.7636 0.0246 0.2426 -0.0235 0.0648 0.0125 -0.0117 -0.0021 0.0002 -0.0118 0.0109 ( 50.01%) -0.7072* C 6 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) 0.0000 -0.5927 0.0083 -0.0007 -0.7531 -0.0067 -0.2786 -0.0347 -0.0463 0.0103 -0.0086 -0.0032 0.0001 -0.0141 0.0107 302. (0.31970) BD*( 2) C 5 - C 6 ( 50.74%) 0.7123* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0012 -0.0010 -0.0002 -0.1783 0.0021 0.3150 -0.0043 0.9319 -0.0118 -0.0016 -0.0132 -0.0134 0.0072 0.0039 ( 49.26%) -0.7019* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0019 -0.0015 -0.0004 -0.1751 0.0024 0.3143 -0.0045 0.9327 -0.0115 0.0067 0.0168 -0.0027 -0.0019 0.0081 303. (0.01207) BD*( 1) C 5 - H 10 ( 37.96%) 0.6161* C 5 s( 29.62%)p 2.37( 70.32%)d 0.00( 0.05%) 0.0003 -0.5441 -0.0122 0.0014 -0.1928 0.0036 -0.7833 0.0142 0.2286 -0.0044 -0.0085 0.0023 0.0106 0.0160 0.0095 ( 62.04%) -0.7877* H 10 s(100.00%) -1.0000 -0.0014 304. (0.01647) BD*( 1) C 6 - C 7 ( 50.29%) 0.7091* C 6 s( 35.13%)p 1.85( 64.82%)d 0.00( 0.04%) -0.0000 0.5927 -0.0082 0.0008 -0.2019 -0.0343 -0.7488 -0.0095 0.2132 -0.0030 0.0054 -0.0011 -0.0097 -0.0142 -0.0088 ( 49.71%) -0.7051* C 7 s( 35.45%)p 1.82( 64.51%)d 0.00( 0.04%) -0.0001 0.5953 -0.0086 0.0008 0.1740 -0.0287 0.7499 0.0187 -0.2263 -0.0114 0.0090 -0.0021 -0.0087 -0.0120 -0.0089 305. (0.01215) BD*( 1) C 6 - H 9 ( 37.91%) 0.6157* C 6 s( 29.69%)p 2.37( 70.26%)d 0.00( 0.05%) 0.0003 -0.5447 -0.0129 0.0013 0.5997 -0.0112 -0.5109 0.0092 0.2858 -0.0056 0.0168 -0.0099 0.0086 -0.0029 0.0080 ( 62.09%) -0.7880* H 9 s(100.00%) -1.0000 -0.0014 306. (0.01436) BD*( 1) C 7 - H 8 ( 37.43%) 0.6118* C 7 s( 29.81%)p 2.35( 70.14%)d 0.00( 0.05%) -0.0003 0.5458 0.0147 -0.0011 -0.7926 0.0133 -0.2648 0.0134 -0.0522 -0.0007 0.0119 0.0032 0.0003 0.0155 -0.0120 ( 62.57%) -0.7910* H 8 s(100.00%) 1.0000 0.0021 307. (0.02412) BD*( 1) C 13 - C 14 ( 49.09%) 0.7007* C 13 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) 0.0001 -0.5997 0.0220 -0.0011 0.0843 -0.0085 0.0611 0.0024 0.7922 0.0321 -0.0016 -0.0044 -0.0026 -0.0021 -0.0182 ( 50.91%) -0.7135* C 14 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) 0.0000 -0.5909 0.0096 -0.0007 -0.1441 -0.0231 -0.0852 -0.0053 -0.7885 -0.0075 -0.0015 -0.0043 -0.0034 -0.0018 -0.0189 308. (0.02101) BD*( 1) C 13 - C 18 ( 48.78%) 0.6984* C 13 s( 35.36%)p 1.83( 64.60%)d 0.00( 0.04%) 0.0001 -0.5944 0.0185 -0.0014 0.5931 0.0187 0.1402 0.0041 -0.5232 -0.0246 -0.0053 0.0141 0.0030 -0.0103 -0.0030 ( 51.22%) -0.7157* C 18 s( 34.32%)p 1.91( 65.64%)d 0.00( 0.04%) 0.0000 -0.5857 0.0111 -0.0009 -0.6182 -0.0218 -0.1521 -0.0062 0.5006 -0.0084 -0.0052 0.0159 0.0038 -0.0096 -0.0043 309. (0.35264) BD*( 2) C 13 - C 18 ( 45.52%) 0.6747* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0002 -0.0042 -0.0001 0.2678 0.0010 -0.9622 -0.0093 0.0458 -0.0005 0.0130 0.0007 -0.0049 -0.0073 0.0007 ( 54.48%) -0.7381* C 18 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 -0.0015 -0.0002 0.2705 0.0009 -0.9615 0.0006 0.0422 -0.0006 -0.0073 -0.0050 0.0194 0.0037 -0.0014 310. (0.01698) BD*( 1) C 14 - C 15 ( 49.65%) 0.7046* C 14 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) 0.0001 -0.5966 0.0088 -0.0007 0.7147 0.0011 0.2133 0.0025 0.2932 0.0357 -0.0086 -0.0083 -0.0026 -0.0138 0.0059 ( 50.35%) -0.7096* C 15 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) 0.0000 -0.5931 0.0086 -0.0008 -0.7275 -0.0260 -0.2188 -0.0057 -0.2634 0.0244 -0.0086 -0.0116 -0.0038 -0.0127 0.0039 311. (0.31314) BD*( 2) C 14 - C 15 ( 50.73%) 0.7122* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0018 0.0031 0.0007 -0.2666 0.0022 0.9620 -0.0095 -0.0539 -0.0002 -0.0172 0.0002 0.0029 0.0098 -0.0004 ( 49.27%) -0.7019* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0008 0.0010 0.0002 -0.2696 0.0028 0.9613 -0.0120 -0.0520 0.0004 0.0101 -0.0049 0.0148 -0.0072 -0.0015 312. (0.01440) BD*( 1) C 14 - H 23 ( 37.94%) 0.6160* C 14 s( 29.44%)p 2.40( 70.51%)d 0.00( 0.05%) -0.0003 0.5424 0.0142 -0.0011 0.6292 -0.0167 0.1452 -0.0053 -0.5365 0.0033 0.0058 -0.0189 -0.0043 0.0113 0.0031 ( 62.06%) -0.7878* H 23 s(100.00%) 1.0000 0.0022 313. (0.01572) BD*( 1) C 15 - C 16 ( 49.94%) 0.7067* C 15 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) 0.0001 -0.5926 0.0078 -0.0008 0.6175 0.0321 0.1460 0.0098 -0.4945 0.0147 -0.0046 0.0161 0.0035 -0.0092 -0.0045 ( 50.06%) -0.7075* C 16 s( 35.08%)p 1.85( 64.88%)d 0.00( 0.04%) 0.0001 -0.5922 0.0078 -0.0008 -0.5917 0.0070 -0.1409 0.0039 0.5268 0.0353 -0.0058 0.0153 0.0036 -0.0108 -0.0013 314. (0.01213) BD*( 1) C 15 - H 22 ( 37.96%) 0.6161* C 15 s( 29.67%)p 2.37( 70.28%)d 0.00( 0.05%) -0.0003 0.5445 0.0129 -0.0013 -0.1209 0.0017 -0.0782 0.0011 -0.8257 0.0153 0.0010 0.0054 0.0035 0.0010 0.0220 ( 62.04%) -0.7877* H 22 s(100.00%) 1.0000 0.0014 315. (0.01585) BD*( 1) C 16 - C 17 ( 49.92%) 0.7065* C 16 s( 35.29%)p 1.83( 64.67%)d 0.00( 0.04%) 0.0001 -0.5940 0.0076 -0.0009 -0.0974 0.0284 -0.0685 0.0071 -0.7945 -0.0214 -0.0015 -0.0064 -0.0036 -0.0018 -0.0184 ( 50.08%) -0.7077* C 17 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0000 -0.5923 0.0086 -0.0004 0.1379 0.0335 0.0751 0.0101 0.7891 0.0114 -0.0009 -0.0029 -0.0024 -0.0012 -0.0196 316. (0.31766) BD*( 2) C 16 - C 17 ( 50.58%) 0.7112* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0006 0.0001 -0.2714 0.0035 0.9609 -0.0127 -0.0489 0.0005 0.0108 -0.0048 0.0148 -0.0076 -0.0013 ( 49.42%) -0.7030* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 0.0005 0.0001 -0.2709 0.0033 0.9613 -0.0119 -0.0447 0.0009 0.0073 0.0047 -0.0179 -0.0037 0.0015 317. (0.01208) BD*( 1) C 16 - H 21 ( 37.98%) 0.6163* C 16 s( 29.59%)p 2.38( 70.35%)d 0.00( 0.05%) -0.0003 0.5439 0.0122 -0.0014 -0.7518 0.0135 -0.2268 0.0040 -0.2944 0.0057 0.0099 0.0124 0.0038 0.0150 -0.0067 ( 62.02%) -0.7875* H 21 s(100.00%) 1.0000 0.0014 318. (0.01654) BD*( 1) C 17 - C 18 ( 50.16%) 0.7083* C 17 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0000 0.5929 -0.0077 0.0009 0.7146 0.0028 0.2159 0.0024 0.2990 0.0350 0.0092 0.0088 0.0028 0.0140 -0.0063 ( 49.84%) -0.7059* C 18 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) -0.0001 0.5943 -0.0102 0.0008 -0.7259 -0.0244 -0.2158 -0.0057 -0.2671 0.0281 0.0082 0.0120 0.0037 0.0125 -0.0037 319. (0.01231) BD*( 1) C 17 - H 20 ( 37.87%) 0.6154* C 17 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) -0.0003 0.5449 0.0128 -0.0011 -0.6287 0.0118 -0.1519 0.0028 0.5328 -0.0092 0.0057 -0.0185 -0.0044 0.0110 0.0029 ( 62.13%) -0.7882* H 20 s(100.00%) 1.0000 0.0015 320. (0.01622) BD*( 1) C 18 - H 19 ( 36.48%) 0.6040* C 18 s( 30.33%)p 2.30( 69.62%)d 0.00( 0.05%) 0.0003 -0.5505 -0.0155 0.0014 -0.1267 0.0083 -0.0718 0.0037 -0.8213 0.0166 -0.0011 -0.0063 -0.0036 -0.0012 -0.0214 ( 63.52%) -0.7970* H 19 s(100.00%) -1.0000 -0.0038 321. (0.02396) BD*( 1) C 24 - C 25 ( 49.12%) 0.7009* C 24 s( 36.03%)p 1.77( 63.93%)d 0.00( 0.04%) 0.0002 -0.5999 0.0217 -0.0012 -0.2669 -0.0032 -0.1125 -0.0122 0.7446 0.0295 0.0010 0.0111 0.0037 -0.0013 -0.0148 ( 50.88%) -0.7133* C 25 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) 0.0000 -0.5906 0.0101 -0.0007 0.3120 0.0157 0.0670 -0.0164 -0.7405 -0.0090 0.0003 0.0119 0.0044 -0.0015 -0.0152 322. (0.02116) BD*( 1) C 24 - C 29 ( 48.81%) 0.6986* C 24 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) 0.0001 -0.5935 0.0183 -0.0014 -0.2331 -0.0055 0.6097 0.0203 -0.4691 -0.0221 0.0091 -0.0034 0.0140 0.0081 -0.0002 ( 51.19%) -0.7155* C 29 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) 0.0000 -0.5862 0.0111 -0.0009 0.2656 0.0155 -0.6184 -0.0160 0.4498 -0.0091 0.0087 -0.0048 0.0156 0.0080 -0.0016 323. (0.35533) BD*( 2) C 24 - C 29 ( 45.68%) 0.6758* C 24 s( 0.01%)p99.99( 99.96%)d 1.66( 0.02%) -0.0001 -0.0119 -0.0011 -0.0000 -0.7376 -0.0082 -0.5707 -0.0060 -0.3602 -0.0051 0.0053 -0.0055 0.0020 -0.0131 -0.0022 ( 54.32%) -0.7370* C 29 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0002 0.0011 0.0001 -0.7450 0.0010 -0.5705 -0.0018 -0.3449 -0.0024 -0.0081 0.0135 0.0067 0.0060 0.0112 324. (0.01717) BD*( 1) C 25 - C 26 ( 49.64%) 0.7045* C 25 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) -0.0001 0.5966 -0.0093 0.0006 0.5318 0.0105 -0.5201 0.0068 -0.2984 -0.0338 -0.0159 -0.0072 0.0059 -0.0011 -0.0061 ( 50.36%) -0.7097* C 26 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5929 -0.0088 0.0007 -0.5336 -0.0096 0.5372 0.0269 0.2707 -0.0218 -0.0150 -0.0098 0.0078 0.0004 -0.0042 325. (0.31968) BD*( 2) C 25 - C 26 ( 50.49%) 0.7105* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0010 -0.0008 -0.0001 0.7478 -0.0087 0.5535 -0.0040 0.3659 -0.0041 -0.0058 0.0053 -0.0048 0.0172 0.0013 ( 49.51%) -0.7037* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 -0.0004 -0.0001 0.7456 -0.0089 0.5581 -0.0064 0.3634 -0.0042 -0.0020 0.0070 0.0106 -0.0120 0.0093 326. (0.01422) BD*( 1) C 25 - H 34 ( 37.83%) 0.6150* C 25 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) 0.0003 -0.5428 -0.0150 0.0010 0.2442 -0.0120 -0.6461 0.0138 0.4766 -0.0029 0.0095 -0.0059 0.0177 0.0103 0.0002 ( 62.17%) -0.7885* H 34 s(100.00%) -1.0000 -0.0020 327. (0.01569) BD*( 1) C 26 - C 27 ( 49.94%) 0.7067* C 26 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0001 -0.5928 0.0079 -0.0008 -0.2529 -0.0244 0.6239 0.0229 -0.4400 0.0148 0.0077 -0.0045 0.0156 0.0083 -0.0017 ( 50.06%) -0.7076* C 27 s( 35.12%)p 1.85( 64.84%)d 0.00( 0.04%) 0.0001 -0.5925 0.0078 -0.0008 0.2343 -0.0140 -0.6064 -0.0024 0.4738 0.0332 0.0100 -0.0051 0.0142 0.0086 0.0011 328. (0.01213) BD*( 1) C 26 - H 33 ( 37.96%) 0.6161* C 26 s( 29.65%)p 2.37( 70.29%)d 0.00( 0.05%) -0.0003 0.5444 0.0130 -0.0013 0.3068 -0.0053 0.0949 -0.0024 -0.7743 0.0144 0.0009 -0.0136 -0.0045 0.0021 0.0179 ( 62.04%) -0.7876* H 33 s(100.00%) 1.0000 0.0014 329. (0.01584) BD*( 1) C 27 - C 28 ( 49.92%) 0.7066* C 27 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0001 0.5936 -0.0075 0.0009 -0.2781 0.0124 -0.1031 -0.0282 0.7469 0.0191 -0.0006 -0.0126 -0.0023 0.0021 0.0151 ( 50.08%) -0.7077* C 28 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) -0.0000 0.5921 -0.0085 0.0004 0.2967 0.0243 0.0659 -0.0249 -0.7451 -0.0116 0.0005 -0.0107 -0.0053 0.0010 0.0160 330. (0.32092) BD*( 2) C 27 - C 28 ( 50.52%) 0.7108* C 27 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0010 -0.0001 -0.0000 0.7454 -0.0096 0.5640 -0.0075 0.3546 -0.0045 -0.0017 0.0069 0.0109 -0.0129 0.0090 ( 49.48%) -0.7034* C 28 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0001 0.0000 0.7477 -0.0089 0.5651 -0.0069 0.3479 -0.0043 0.0080 -0.0127 -0.0059 -0.0064 -0.0104 331. (0.01206) BD*( 1) C 27 - H 32 ( 37.98%) 0.6163* C 27 s( 29.60%)p 2.38( 70.35%)d 0.00( 0.05%) -0.0003 0.5439 0.0122 -0.0014 0.5579 -0.0103 -0.5496 0.0097 -0.2999 0.0057 -0.0178 -0.0098 0.0089 0.0002 -0.0067 ( 62.02%) -0.7875* H 32 s(100.00%) 1.0000 0.0014 332. (0.01642) BD*( 1) C 28 - C 29 ( 50.17%) 0.7083* C 28 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0000 0.5932 -0.0078 0.0009 -0.5337 -0.0111 0.5188 -0.0056 0.3040 0.0330 -0.0164 -0.0075 0.0063 -0.0010 -0.0064 ( 49.83%) -0.7059* C 29 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 0.5948 -0.0100 0.0008 0.5344 0.0076 -0.5328 -0.0264 -0.2735 0.0253 -0.0146 -0.0099 0.0080 0.0007 -0.0039 333. (0.01228) BD*( 1) C 28 - H 31 ( 37.87%) 0.6154* C 28 s( 29.71%)p 2.36( 70.24%)d 0.00( 0.05%) -0.0003 0.5449 0.0129 -0.0011 0.2585 -0.0051 -0.6371 0.0118 0.4790 -0.0083 -0.0099 0.0065 -0.0172 -0.0095 0.0001 ( 62.13%) -0.7882* H 31 s(100.00%) 1.0000 0.0015 334. (0.01567) BD*( 1) C 29 - H 30 ( 36.65%) 0.6054* C 29 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) 0.0003 -0.5495 -0.0155 0.0013 0.2961 -0.0111 0.0827 0.0025 -0.7762 0.0154 -0.0003 0.0133 0.0034 -0.0023 -0.0179 ( 63.35%) -0.7959* H 30 s(100.00%) -1.0000 -0.0036 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) P 1 - C 2 110.4 76.5 106.1 77.5 4.4 71.2 255.5 1.8 2. BD ( 1) P 1 - C 13 114.1 196.2 111.7 197.2 2.6 68.3 16.2 2.4 3. BD ( 1) P 1 - C 24 113.6 318.5 110.7 318.0 2.9 68.4 136.9 2.4 4. BD ( 1) P 1 - O 35 4.5 248.4 2.3 248.9 2.2 173.9 69.2 1.6 5. BD ( 1) C 2 - C 3 85.9 19.5 85.3 17.0 2.6 93.2 202.2 2.9 6. BD ( 1) C 2 - C 7 109.9 138.9 109.9 142.2 3.1 70.0 315.8 2.9 7. BD ( 2) C 2 - C 7 109.9 138.9 157.3 296.1 91.2 158.9 297.2 90.1 8. BD ( 1) C 3 - C 4 105.8 76.2 105.0 72.9 3.3 73.4 259.7 3.5 9. BD ( 2) C 3 - C 4 105.8 76.2 158.4 300.4 90.0 158.7 300.1 90.1 11. BD ( 1) C 4 - C 5 110.2 139.4 110.7 135.4 3.8 70.5 323.3 3.7 13. BD ( 1) C 5 - C 6 94.0 199.0 95.4 195.5 3.7 87.5 22.4 3.7 14. BD ( 2) C 5 - C 6 94.0 199.0 21.2 119.6 89.9 21.1 119.1 89.9 16. BD ( 1) C 6 - C 7 74.2 256.1 75.2 252.7 3.4 106.9 79.3 3.2 19. BD ( 1) C 13 - C 14 169.8 212.0 173.2 220.0 3.6 13.4 28.4 3.3 20. BD ( 1) C 13 - C 18 50.8 193.6 48.9 193.3 1.9 126.7 13.9 2.4 21. BD ( 2) C 13 - C 18 50.8 193.6 92.6 105.5 90.2 92.4 105.8 90.2 22. BD ( 1) C 14 - C 15 110.4 196.7 113.7 196.8 3.3 73.1 16.6 3.5 23. BD ( 2) C 14 - C 15 110.4 196.7 93.1 105.5 90.0 93.0 105.7 90.1 25. BD ( 1) C 15 - C 16 50.6 193.4 54.3 193.5 3.7 133.1 13.2 3.7 27. BD ( 1) C 16 - C 17 9.9 31.4 6.5 41.7 3.7 166.6 206.4 3.7 28. BD ( 2) C 16 - C 17 9.9 31.4 87.2 285.8 89.9 87.5 285.7 89.9 30. BD ( 1) C 17 - C 18 69.4 16.7 66.0 16.9 3.5 107.0 196.4 3.6 32. BD ( 1) C 18 - H 19 10.7 27.8 9.6 29.9 1.1 -- -- -- 33. BD ( 1) C 24 - C 25 157.6 16.0 159.0 24.8 3.5 23.9 188.8 3.2 34. BD ( 1) C 24 - C 29 55.5 292.2 53.9 290.7 2.0 122.4 113.9 2.5 35. BD ( 2) C 24 - C 29 55.5 292.2 68.8 37.7 90.0 110.3 217.6 90.4 36. BD ( 1) C 25 - C 26 110.9 315.3 114.0 316.6 3.3 72.4 133.9 3.5 37. BD ( 2) C 25 - C 26 110.9 315.3 111.4 216.6 90.0 111.3 216.8 90.1 39. BD ( 1) C 26 - C 27 55.3 291.6 58.9 293.2 3.8 128.1 109.9 3.7 41. BD ( 1) C 27 - C 28 21.9 196.4 21.2 206.3 3.7 156.8 7.3 3.7 42. BD ( 2) C 27 - C 28 21.9 196.4 69.2 37.1 89.8 69.6 37.1 89.8 44. BD ( 1) C 28 - C 29 69.0 135.4 65.8 136.7 3.5 107.7 314.1 3.5 46. BD ( 1) C 29 - H 30 21.4 193.7 21.4 196.6 1.1 -- -- -- 71. LP ( 1) O 35 -- -- 1.6 247.6 -- -- -- -- 72. LP ( 2) O 35 -- -- 91.3 175.1 -- -- -- -- 73. LP ( 3) O 35 -- -- 94.4 265.2 -- -- -- -- 289. BD*( 1) P 1 - C 2 110.4 76.5 106.1 77.5 4.4 71.2 255.5 1.8 290. BD*( 1) P 1 - C 13 114.1 196.2 111.7 197.2 2.6 68.3 16.2 2.4 291. BD*( 1) P 1 - C 24 113.6 318.5 110.7 318.0 2.9 68.4 136.9 2.4 295. BD*( 2) C 2 - C 7 109.9 138.9 157.3 296.1 91.2 158.9 297.2 90.1 297. BD*( 2) C 3 - C 4 105.8 76.2 158.4 300.4 90.0 158.7 300.1 90.1 302. BD*( 2) C 5 - C 6 94.0 199.0 21.2 119.6 89.9 21.1 119.1 89.9 309. BD*( 2) C 13 - C 18 50.8 193.6 92.6 105.5 90.2 92.4 105.8 90.2 311. BD*( 2) C 14 - C 15 110.4 196.7 93.1 105.5 90.0 93.0 105.7 90.1 316. BD*( 2) C 16 - C 17 9.9 31.4 87.2 285.8 89.9 87.5 285.7 89.9 323. BD*( 2) C 24 - C 29 55.5 292.2 68.8 37.7 90.0 110.3 217.6 90.4 325. BD*( 2) C 25 - C 26 110.9 315.3 111.4 216.6 90.0 111.3 216.8 90.1 330. BD*( 2) C 27 - C 28 21.9 196.4 69.2 37.1 89.8 69.6 37.1 89.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 / 94. RY*( 1) C 3 1.92 1.84 0.053 1. BD ( 1) P 1 - C 2 /134. RY*( 1) C 7 1.85 1.84 0.053 1. BD ( 1) P 1 - C 2 /290. BD*( 1) P 1 - C 13 2.04 0.83 0.038 1. BD ( 1) P 1 - C 2 /291. BD*( 1) P 1 - C 24 2.00 0.83 0.037 1. BD ( 1) P 1 - C 2 /292. BD*( 1) P 1 - O 35 2.86 0.91 0.046 1. BD ( 1) P 1 - C 2 /293. BD*( 1) C 2 - C 3 1.12 1.14 0.032 1. BD ( 1) P 1 - C 2 /294. BD*( 1) C 2 - C 7 1.36 1.14 0.035 1. BD ( 1) P 1 - C 2 /296. BD*( 1) C 3 - C 4 3.11 1.16 0.054 1. BD ( 1) P 1 - C 2 /304. BD*( 1) C 6 - C 7 2.92 1.16 0.052 1. BD ( 1) P 1 - C 2 /308. BD*( 1) C 13 - C 18 0.58 1.15 0.023 1. BD ( 1) P 1 - C 2 /309. BD*( 2) C 13 - C 18 0.92 0.61 0.023 1. BD ( 1) P 1 - C 2 /322. BD*( 1) C 24 - C 29 1.22 1.15 0.034 2. BD ( 1) P 1 - C 13 /159. RY*( 1) C 14 1.89 1.84 0.053 2. BD ( 1) P 1 - C 13 /199. RY*( 1) C 18 2.36 1.81 0.059 2. BD ( 1) P 1 - C 13 /289. BD*( 1) P 1 - C 2 1.87 0.82 0.036 2. BD ( 1) P 1 - C 13 /291. BD*( 1) P 1 - C 24 1.56 0.82 0.033 2. BD ( 1) P 1 - C 13 /292. BD*( 1) P 1 - O 35 2.86 0.91 0.046 2. BD ( 1) P 1 - C 13 /293. BD*( 1) C 2 - C 3 1.76 1.14 0.040 2. BD ( 1) P 1 - C 13 /307. BD*( 1) C 13 - C 14 1.51 1.14 0.037 2. BD ( 1) P 1 - C 13 /308. BD*( 1) C 13 - C 18 1.02 1.14 0.031 2. BD ( 1) P 1 - C 13 /310. BD*( 1) C 14 - C 15 2.92 1.16 0.052 2. BD ( 1) P 1 - C 13 /318. BD*( 1) C 17 - C 18 3.30 1.16 0.056 2. BD ( 1) P 1 - C 13 /323. BD*( 2) C 24 - C 29 1.32 0.60 0.027 3. BD ( 1) P 1 - C 24 /149. RY*( 1) C 13 0.74 1.62 0.031 3. BD ( 1) P 1 - C 24 /224. RY*( 1) C 25 1.85 1.83 0.052 3. BD ( 1) P 1 - C 24 /264. RY*( 1) C 29 2.33 1.81 0.058 3. BD ( 1) P 1 - C 24 /289. BD*( 1) P 1 - C 2 2.00 0.82 0.037 3. BD ( 1) P 1 - C 24 /290. BD*( 1) P 1 - C 13 1.58 0.82 0.033 3. BD ( 1) P 1 - C 24 /292. BD*( 1) P 1 - O 35 2.83 0.91 0.045 3. BD ( 1) P 1 - C 24 /294. BD*( 1) C 2 - C 7 1.44 1.14 0.036 3. BD ( 1) P 1 - C 24 /308. BD*( 1) C 13 - C 18 0.78 1.14 0.027 3. BD ( 1) P 1 - C 24 /309. BD*( 2) C 13 - C 18 0.96 0.60 0.023 3. BD ( 1) P 1 - C 24 /321. BD*( 1) C 24 - C 25 1.53 1.14 0.037 3. BD ( 1) P 1 - C 24 /322. BD*( 1) C 24 - C 29 1.06 1.14 0.031 3. BD ( 1) P 1 - C 24 /324. BD*( 1) C 25 - C 26 2.91 1.15 0.052 3. BD ( 1) P 1 - C 24 /332. BD*( 1) C 28 - C 29 3.31 1.16 0.056 4. BD ( 1) P 1 - O 35 / 76. RY*( 3) P 1 0.81 1.45 0.031 4. BD ( 1) P 1 - O 35 /289. BD*( 1) P 1 - C 2 0.69 1.14 0.026 4. BD ( 1) P 1 - O 35 /290. BD*( 1) P 1 - C 13 1.02 1.14 0.031 4. BD ( 1) P 1 - O 35 /291. BD*( 1) P 1 - C 24 1.02 1.14 0.031 4. BD ( 1) P 1 - O 35 /307. BD*( 1) C 13 - C 14 1.08 1.45 0.035 4. BD ( 1) P 1 - O 35 /321. BD*( 1) C 24 - C 25 0.99 1.45 0.034 5. BD ( 1) C 2 - C 3 / 79. RY*( 6) P 1 0.51 1.39 0.024 5. BD ( 1) C 2 - C 3 /104. RY*( 1) C 4 0.69 1.96 0.033 5. BD ( 1) C 2 - C 3 /105. RY*( 2) C 4 1.53 1.40 0.042 5. BD ( 1) C 2 - C 3 /134. RY*( 1) C 7 0.56 1.96 0.030 5. BD ( 1) C 2 - C 3 /135. RY*( 2) C 7 0.95 1.49 0.034 5. BD ( 1) C 2 - C 3 /289. BD*( 1) P 1 - C 2 1.18 0.95 0.031 5. BD ( 1) C 2 - C 3 /294. BD*( 1) C 2 - C 7 3.87 1.26 0.062 5. BD ( 1) C 2 - C 3 /296. BD*( 1) C 3 - C 4 2.60 1.28 0.052 5. BD ( 1) C 2 - C 3 /298. BD*( 1) C 3 - H 12 1.21 1.17 0.034 5. BD ( 1) C 2 - C 3 /300. BD*( 1) C 4 - H 11 2.08 1.17 0.044 5. BD ( 1) C 2 - C 3 /306. BD*( 1) C 7 - H 8 2.30 1.18 0.046 6. BD ( 1) C 2 - C 7 / 94. RY*( 1) C 3 0.62 1.96 0.031 6. BD ( 1) C 2 - C 7 / 95. RY*( 2) C 3 0.84 1.49 0.032 6. BD ( 1) C 2 - C 7 /124. RY*( 1) C 6 0.70 1.96 0.033 6. BD ( 1) C 2 - C 7 /125. RY*( 2) C 6 1.50 1.41 0.041 6. BD ( 1) C 2 - C 7 /289. BD*( 1) P 1 - C 2 1.23 0.95 0.031 6. BD ( 1) C 2 - C 7 /293. BD*( 1) C 2 - C 3 3.88 1.26 0.062 6. BD ( 1) C 2 - C 7 /298. BD*( 1) C 3 - H 12 2.20 1.18 0.046 6. BD ( 1) C 2 - C 7 /304. BD*( 1) C 6 - C 7 2.63 1.28 0.052 6. BD ( 1) C 2 - C 7 /305. BD*( 1) C 6 - H 9 2.05 1.17 0.044 6. BD ( 1) C 2 - C 7 /306. BD*( 1) C 7 - H 8 1.34 1.18 0.036 7. BD ( 2) C 2 - C 7 / 77. RY*( 4) P 1 0.63 1.11 0.026 7. BD ( 2) C 2 - C 7 / 96. RY*( 3) C 3 1.63 1.34 0.046 7. BD ( 2) C 2 - C 7 /127. RY*( 4) C 6 1.33 0.97 0.035 7. BD ( 2) C 2 - C 7 /291. BD*( 1) P 1 - C 24 2.01 0.50 0.030 7. BD ( 2) C 2 - C 7 /292. BD*( 1) P 1 - O 35 3.99 0.59 0.047 7. BD ( 2) C 2 - C 7 /297. BD*( 2) C 3 - C 4 20.20 0.29 0.068 7. BD ( 2) C 2 - C 7 /302. BD*( 2) C 5 - C 6 18.13 0.29 0.064 8. BD ( 1) C 3 - C 4 / 85. RY*( 2) C 2 1.77 1.70 0.049 8. BD ( 1) C 3 - C 4 /114. RY*( 1) C 5 0.72 1.96 0.034 8. BD ( 1) C 3 - C 4 /115. RY*( 2) C 5 1.39 1.40 0.040 8. BD ( 1) C 3 - C 4 /289. BD*( 1) P 1 - C 2 2.96 0.94 0.049 8. BD ( 1) C 3 - C 4 /293. BD*( 1) C 2 - C 3 3.22 1.26 0.057 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 3 - H 12 1.17 1.17 0.033 8. BD ( 1) C 3 - C 4 /299. BD*( 1) C 4 - C 5 2.45 1.27 0.050 8. BD ( 1) C 3 - C 4 /300. BD*( 1) C 4 - H 11 1.14 1.17 0.033 8. BD ( 1) C 3 - C 4 /303. BD*( 1) C 5 - H 10 2.24 1.17 0.046 9. BD ( 2) C 3 - C 4 /117. RY*( 4) C 5 1.49 0.97 0.037 9. BD ( 2) C 3 - C 4 /295. BD*( 2) C 2 - C 7 18.42 0.27 0.064 9. BD ( 2) C 3 - C 4 /302. BD*( 2) C 5 - C 6 20.93 0.28 0.069 10. BD ( 1) C 3 - H 12 / 84. RY*( 1) C 2 1.00 1.72 0.037 10. BD ( 1) C 3 - H 12 /104. RY*( 1) C 4 1.19 1.78 0.041 10. BD ( 1) C 3 - H 12 /293. BD*( 1) C 2 - C 3 1.03 1.08 0.030 10. BD ( 1) C 3 - H 12 /294. BD*( 1) C 2 - C 7 3.70 1.09 0.057 10. BD ( 1) C 3 - H 12 /296. BD*( 1) C 3 - C 4 0.84 1.10 0.027 10. BD ( 1) C 3 - H 12 /299. BD*( 1) C 4 - C 5 3.54 1.10 0.056 11. BD ( 1) C 4 - C 5 / 94. RY*( 1) C 3 0.62 1.95 0.031 11. BD ( 1) C 4 - C 5 / 95. RY*( 2) C 3 1.54 1.48 0.043 11. BD ( 1) C 4 - C 5 /124. RY*( 1) C 6 0.78 1.96 0.035 11. BD ( 1) C 4 - C 5 /125. RY*( 2) C 6 1.35 1.40 0.039 11. BD ( 1) C 4 - C 5 /296. BD*( 1) C 3 - C 4 2.52 1.28 0.051 11. BD ( 1) C 4 - C 5 /298. BD*( 1) C 3 - H 12 2.27 1.17 0.046 11. BD ( 1) C 4 - C 5 /300. BD*( 1) C 4 - H 11 1.11 1.17 0.032 11. BD ( 1) C 4 - C 5 /301. BD*( 1) C 5 - C 6 2.43 1.27 0.050 11. BD ( 1) C 4 - C 5 /303. BD*( 1) C 5 - H 10 1.08 1.16 0.032 11. BD ( 1) C 4 - C 5 /305. BD*( 1) C 6 - H 9 2.33 1.17 0.047 12. BD ( 1) C 4 - H 11 / 94. RY*( 1) C 3 1.07 1.78 0.039 12. BD ( 1) C 4 - H 11 /114. RY*( 1) C 5 1.10 1.79 0.040 12. BD ( 1) C 4 - H 11 /293. BD*( 1) C 2 - C 3 3.90 1.08 0.058 12. BD ( 1) C 4 - H 11 /296. BD*( 1) C 3 - C 4 0.85 1.10 0.027 12. BD ( 1) C 4 - H 11 /299. BD*( 1) C 4 - C 5 0.76 1.10 0.026 12. BD ( 1) C 4 - H 11 /301. BD*( 1) C 5 - C 6 3.51 1.10 0.055 13. BD ( 1) C 5 - C 6 /104. RY*( 1) C 4 0.79 1.96 0.035 13. BD ( 1) C 5 - C 6 /105. RY*( 2) C 4 1.33 1.40 0.039 13. BD ( 1) C 5 - C 6 /134. RY*( 1) C 7 0.72 1.96 0.034 13. BD ( 1) C 5 - C 6 /135. RY*( 2) C 7 1.41 1.49 0.041 13. BD ( 1) C 5 - C 6 /299. BD*( 1) C 4 - C 5 2.43 1.27 0.050 13. BD ( 1) C 5 - C 6 /300. BD*( 1) C 4 - H 11 2.30 1.17 0.046 13. BD ( 1) C 5 - C 6 /303. BD*( 1) C 5 - H 10 1.10 1.17 0.032 13. BD ( 1) C 5 - C 6 /304. BD*( 1) C 6 - C 7 2.51 1.27 0.050 13. BD ( 1) C 5 - C 6 /305. BD*( 1) C 6 - H 9 1.13 1.17 0.032 13. BD ( 1) C 5 - C 6 /306. BD*( 1) C 7 - H 8 2.24 1.17 0.046 14. BD ( 2) C 5 - C 6 /107. RY*( 4) C 4 1.41 0.97 0.036 14. BD ( 2) C 5 - C 6 /137. RY*( 4) C 7 1.19 1.68 0.044 14. BD ( 2) C 5 - C 6 /295. BD*( 2) C 2 - C 7 22.77 0.27 0.071 14. BD ( 2) C 5 - C 6 /297. BD*( 2) C 3 - C 4 18.97 0.28 0.066 15. BD ( 1) C 5 - H 10 /104. RY*( 1) C 4 1.12 1.79 0.040 15. BD ( 1) C 5 - H 10 /124. RY*( 1) C 6 1.13 1.79 0.040 15. BD ( 1) C 5 - H 10 /296. BD*( 1) C 3 - C 4 3.56 1.11 0.056 15. BD ( 1) C 5 - H 10 /299. BD*( 1) C 4 - C 5 0.75 1.10 0.026 15. BD ( 1) C 5 - H 10 /301. BD*( 1) C 5 - C 6 0.77 1.10 0.026 15. BD ( 1) C 5 - H 10 /304. BD*( 1) C 6 - C 7 3.60 1.10 0.056 16. BD ( 1) C 6 - C 7 / 84. RY*( 1) C 2 1.24 1.89 0.043 16. BD ( 1) C 6 - C 7 / 85. RY*( 2) C 2 0.79 1.69 0.033 16. BD ( 1) C 6 - C 7 /114. RY*( 1) C 5 0.71 1.96 0.033 16. BD ( 1) C 6 - C 7 /115. RY*( 2) C 5 1.41 1.40 0.040 16. BD ( 1) C 6 - C 7 /289. BD*( 1) P 1 - C 2 3.20 0.94 0.051 16. BD ( 1) C 6 - C 7 /294. BD*( 1) C 2 - C 7 3.22 1.26 0.057 16. BD ( 1) C 6 - C 7 /301. BD*( 1) C 5 - C 6 2.46 1.27 0.050 16. BD ( 1) C 6 - C 7 /303. BD*( 1) C 5 - H 10 2.27 1.17 0.046 16. BD ( 1) C 6 - C 7 /305. BD*( 1) C 6 - H 9 1.11 1.17 0.032 16. BD ( 1) C 6 - C 7 /306. BD*( 1) C 7 - H 8 1.18 1.17 0.033 17. BD ( 1) C 6 - H 9 /114. RY*( 1) C 5 1.11 1.79 0.040 17. BD ( 1) C 6 - H 9 /134. RY*( 1) C 7 1.08 1.79 0.039 17. BD ( 1) C 6 - H 9 /294. BD*( 1) C 2 - C 7 3.89 1.09 0.058 17. BD ( 1) C 6 - H 9 /299. BD*( 1) C 4 - C 5 3.54 1.10 0.056 17. BD ( 1) C 6 - H 9 /301. BD*( 1) C 5 - C 6 0.78 1.10 0.026 17. BD ( 1) C 6 - H 9 /304. BD*( 1) C 6 - C 7 0.82 1.10 0.027 18. BD ( 1) C 7 - H 8 / 84. RY*( 1) C 2 0.91 1.72 0.035 18. BD ( 1) C 7 - H 8 /124. RY*( 1) C 6 1.21 1.79 0.042 18. BD ( 1) C 7 - H 8 /293. BD*( 1) C 2 - C 3 3.72 1.08 0.057 18. BD ( 1) C 7 - H 8 /294. BD*( 1) C 2 - C 7 1.12 1.09 0.031 18. BD ( 1) C 7 - H 8 /301. BD*( 1) C 5 - C 6 3.51 1.10 0.055 18. BD ( 1) C 7 - H 8 /304. BD*( 1) C 6 - C 7 0.83 1.10 0.027 19. BD ( 1) C 13 - C 14 /169. RY*( 1) C 15 0.73 1.96 0.034 19. BD ( 1) C 13 - C 14 /170. RY*( 2) C 15 1.49 1.41 0.041 19. BD ( 1) C 13 - C 14 /199. RY*( 1) C 18 0.90 1.93 0.037 19. BD ( 1) C 13 - C 14 /200. RY*( 2) C 18 0.60 1.50 0.027 19. BD ( 1) C 13 - C 14 /290. BD*( 1) P 1 - C 13 1.16 0.95 0.030 19. BD ( 1) C 13 - C 14 /308. BD*( 1) C 13 - C 18 3.86 1.27 0.063 19. BD ( 1) C 13 - C 14 /310. BD*( 1) C 14 - C 15 2.68 1.28 0.052 19. BD ( 1) C 13 - C 14 /312. BD*( 1) C 14 - H 23 1.30 1.17 0.035 19. BD ( 1) C 13 - C 14 /314. BD*( 1) C 15 - H 22 2.08 1.17 0.044 19. BD ( 1) C 13 - C 14 /320. BD*( 1) C 18 - H 19 2.01 1.20 0.044 20. BD ( 1) C 13 - C 18 / 76. RY*( 3) P 1 0.62 1.26 0.025 20. BD ( 1) C 13 - C 18 /159. RY*( 1) C 14 0.66 1.96 0.032 20. BD ( 1) C 13 - C 18 /160. RY*( 2) C 14 0.87 1.48 0.032 20. BD ( 1) C 13 - C 18 /189. RY*( 1) C 17 0.67 1.96 0.032 20. BD ( 1) C 13 - C 18 /190. RY*( 2) C 17 1.50 1.40 0.041 20. BD ( 1) C 13 - C 18 /290. BD*( 1) P 1 - C 13 1.16 0.94 0.030 20. BD ( 1) C 13 - C 18 /307. BD*( 1) C 13 - C 14 3.90 1.26 0.063 20. BD ( 1) C 13 - C 18 /312. BD*( 1) C 14 - H 23 2.40 1.17 0.047 20. BD ( 1) C 13 - C 18 /318. BD*( 1) C 17 - C 18 2.45 1.28 0.050 20. BD ( 1) C 13 - C 18 /319. BD*( 1) C 17 - H 20 2.12 1.17 0.045 20. BD ( 1) C 13 - C 18 /320. BD*( 1) C 18 - H 19 1.27 1.19 0.035 21. BD ( 2) C 13 - C 18 / 77. RY*( 4) P 1 0.73 1.11 0.028 21. BD ( 2) C 13 - C 18 /161. RY*( 3) C 14 1.43 1.56 0.046 21. BD ( 2) C 13 - C 18 /192. RY*( 4) C 17 1.49 1.03 0.038 21. BD ( 2) C 13 - C 18 /289. BD*( 1) P 1 - C 2 3.37 0.50 0.039 21. BD ( 2) C 13 - C 18 /291. BD*( 1) P 1 - C 24 2.79 0.50 0.035 21. BD ( 2) C 13 - C 18 /311. BD*( 2) C 14 - C 15 20.92 0.28 0.069 21. BD ( 2) C 13 - C 18 /316. BD*( 2) C 16 - C 17 18.06 0.28 0.064 22. BD ( 1) C 14 - C 15 /149. RY*( 1) C 13 2.20 1.74 0.055 22. BD ( 1) C 14 - C 15 /179. RY*( 1) C 16 0.72 1.96 0.034 22. BD ( 1) C 14 - C 15 /180. RY*( 2) C 16 1.40 1.40 0.040 22. BD ( 1) C 14 - C 15 /290. BD*( 1) P 1 - C 13 3.23 0.94 0.051 22. BD ( 1) C 14 - C 15 /307. BD*( 1) C 13 - C 14 3.31 1.26 0.058 22. BD ( 1) C 14 - C 15 /312. BD*( 1) C 14 - H 23 1.18 1.17 0.033 22. BD ( 1) C 14 - C 15 /313. BD*( 1) C 15 - C 16 2.45 1.27 0.050 22. BD ( 1) C 14 - C 15 /314. BD*( 1) C 15 - H 22 1.13 1.17 0.033 22. BD ( 1) C 14 - C 15 /317. BD*( 1) C 16 - H 21 2.22 1.17 0.046 23. BD ( 2) C 14 - C 15 /152. RY*( 4) C 13 0.64 1.04 0.025 23. BD ( 2) C 14 - C 15 /182. RY*( 4) C 16 1.38 0.96 0.036 23. BD ( 2) C 14 - C 15 /309. BD*( 2) C 13 - C 18 18.22 0.28 0.064 23. BD ( 2) C 14 - C 15 /316. BD*( 2) C 16 - C 17 20.46 0.28 0.068 24. BD ( 1) C 14 - H 23 /150. RY*( 2) C 13 1.15 1.72 0.040 24. BD ( 1) C 14 - H 23 /169. RY*( 1) C 15 1.21 1.79 0.042 24. BD ( 1) C 14 - H 23 /307. BD*( 1) C 13 - C 14 1.04 1.09 0.030 24. BD ( 1) C 14 - H 23 /308. BD*( 1) C 13 - C 18 3.69 1.09 0.057 24. BD ( 1) C 14 - H 23 /310. BD*( 1) C 14 - C 15 0.82 1.11 0.027 24. BD ( 1) C 14 - H 23 /313. BD*( 1) C 15 - C 16 3.49 1.10 0.055 25. BD ( 1) C 15 - C 16 /159. RY*( 1) C 14 0.59 1.96 0.030 25. BD ( 1) C 15 - C 16 /160. RY*( 2) C 14 1.58 1.48 0.043 25. BD ( 1) C 15 - C 16 /189. RY*( 1) C 17 0.81 1.96 0.036 25. BD ( 1) C 15 - C 16 /190. RY*( 2) C 17 1.31 1.40 0.038 25. BD ( 1) C 15 - C 16 /310. BD*( 1) C 14 - C 15 2.54 1.27 0.051 25. BD ( 1) C 15 - C 16 /312. BD*( 1) C 14 - H 23 2.34 1.16 0.047 25. BD ( 1) C 15 - C 16 /314. BD*( 1) C 15 - H 22 1.12 1.16 0.032 25. BD ( 1) C 15 - C 16 /315. BD*( 1) C 16 - C 17 2.43 1.27 0.050 25. BD ( 1) C 15 - C 16 /317. BD*( 1) C 16 - H 21 1.07 1.16 0.032 25. BD ( 1) C 15 - C 16 /319. BD*( 1) C 17 - H 20 2.30 1.17 0.046 26. BD ( 1) C 15 - H 22 /159. RY*( 1) C 14 1.06 1.79 0.039 26. BD ( 1) C 15 - H 22 /179. RY*( 1) C 16 1.10 1.79 0.040 26. BD ( 1) C 15 - H 22 /307. BD*( 1) C 13 - C 14 3.89 1.09 0.058 26. BD ( 1) C 15 - H 22 /310. BD*( 1) C 14 - C 15 0.83 1.10 0.027 26. BD ( 1) C 15 - H 22 /313. BD*( 1) C 15 - C 16 0.76 1.10 0.026 26. BD ( 1) C 15 - H 22 /315. BD*( 1) C 16 - C 17 3.48 1.10 0.055 27. BD ( 1) C 16 - C 17 /169. RY*( 1) C 15 0.73 1.95 0.034 27. BD ( 1) C 16 - C 17 /170. RY*( 2) C 15 1.39 1.40 0.040 27. BD ( 1) C 16 - C 17 /200. RY*( 2) C 18 1.91 1.49 0.048 27. BD ( 1) C 16 - C 17 /313. BD*( 1) C 15 - C 16 2.43 1.27 0.050 27. BD ( 1) C 16 - C 17 /314. BD*( 1) C 15 - H 22 2.31 1.16 0.046 27. BD ( 1) C 16 - C 17 /317. BD*( 1) C 16 - H 21 1.11 1.16 0.032 27. BD ( 1) C 16 - C 17 /318. BD*( 1) C 17 - C 18 2.49 1.28 0.050 27. BD ( 1) C 16 - C 17 /319. BD*( 1) C 17 - H 20 1.12 1.17 0.032 27. BD ( 1) C 16 - C 17 /320. BD*( 1) C 18 - H 19 2.22 1.19 0.046 28. BD ( 2) C 16 - C 17 /172. RY*( 4) C 15 1.54 1.02 0.039 28. BD ( 2) C 16 - C 17 /202. RY*( 4) C 18 0.98 1.85 0.042 28. BD ( 2) C 16 - C 17 /309. BD*( 2) C 13 - C 18 22.72 0.28 0.071 28. BD ( 2) C 16 - C 17 /311. BD*( 2) C 14 - C 15 19.50 0.28 0.066 29. BD ( 1) C 16 - H 21 /169. RY*( 1) C 15 1.12 1.78 0.040 29. BD ( 1) C 16 - H 21 /189. RY*( 1) C 17 1.13 1.79 0.040 29. BD ( 1) C 16 - H 21 /310. BD*( 1) C 14 - C 15 3.59 1.10 0.056 29. BD ( 1) C 16 - H 21 /313. BD*( 1) C 15 - C 16 0.74 1.10 0.025 29. BD ( 1) C 16 - H 21 /315. BD*( 1) C 16 - C 17 0.78 1.10 0.026 29. BD ( 1) C 16 - H 21 /318. BD*( 1) C 17 - C 18 3.57 1.11 0.056 30. BD ( 1) C 17 - C 18 /150. RY*( 2) C 13 1.71 1.89 0.051 30. BD ( 1) C 17 - C 18 /179. RY*( 1) C 16 0.70 1.96 0.033 30. BD ( 1) C 17 - C 18 /180. RY*( 2) C 16 1.41 1.40 0.040 30. BD ( 1) C 17 - C 18 /290. BD*( 1) P 1 - C 13 2.99 0.94 0.049 30. BD ( 1) C 17 - C 18 /308. BD*( 1) C 13 - C 18 3.12 1.26 0.056 30. BD ( 1) C 17 - C 18 /315. BD*( 1) C 16 - C 17 2.45 1.27 0.050 30. BD ( 1) C 17 - C 18 /317. BD*( 1) C 16 - H 21 2.29 1.16 0.046 30. BD ( 1) C 17 - C 18 /319. BD*( 1) C 17 - H 20 1.11 1.17 0.032 30. BD ( 1) C 17 - C 18 /320. BD*( 1) C 18 - H 19 1.20 1.19 0.034 31. BD ( 1) C 17 - H 20 /179. RY*( 1) C 16 1.10 1.79 0.040 31. BD ( 1) C 17 - H 20 /199. RY*( 1) C 18 1.02 1.75 0.038 31. BD ( 1) C 17 - H 20 /308. BD*( 1) C 13 - C 18 3.80 1.09 0.057 31. BD ( 1) C 17 - H 20 /313. BD*( 1) C 15 - C 16 3.59 1.09 0.056 31. BD ( 1) C 17 - H 20 /315. BD*( 1) C 16 - C 17 0.77 1.10 0.026 31. BD ( 1) C 17 - H 20 /318. BD*( 1) C 17 - C 18 0.83 1.10 0.027 32. BD ( 1) C 18 - H 19 /149. RY*( 1) C 13 0.62 1.55 0.028 32. BD ( 1) C 18 - H 19 /150. RY*( 2) C 13 0.76 1.71 0.032 32. BD ( 1) C 18 - H 19 /189. RY*( 1) C 17 1.13 1.78 0.040 32. BD ( 1) C 18 - H 19 /307. BD*( 1) C 13 - C 14 3.92 1.08 0.058 32. BD ( 1) C 18 - H 19 /308. BD*( 1) C 13 - C 18 1.17 1.08 0.032 32. BD ( 1) C 18 - H 19 /315. BD*( 1) C 16 - C 17 3.51 1.09 0.055 32. BD ( 1) C 18 - H 19 /318. BD*( 1) C 17 - C 18 0.86 1.09 0.027 33. BD ( 1) C 24 - C 25 /234. RY*( 1) C 26 0.74 1.96 0.034 33. BD ( 1) C 24 - C 25 /235. RY*( 2) C 26 1.47 1.41 0.041 33. BD ( 1) C 24 - C 25 /264. RY*( 1) C 29 0.88 1.94 0.037 33. BD ( 1) C 24 - C 25 /265. RY*( 2) C 29 0.60 1.50 0.027 33. BD ( 1) C 24 - C 25 /291. BD*( 1) P 1 - C 24 1.19 0.95 0.031 33. BD ( 1) C 24 - C 25 /322. BD*( 1) C 24 - C 29 3.88 1.27 0.063 33. BD ( 1) C 24 - C 25 /324. BD*( 1) C 25 - C 26 2.70 1.28 0.053 33. BD ( 1) C 24 - C 25 /326. BD*( 1) C 25 - H 34 1.32 1.17 0.035 33. BD ( 1) C 24 - C 25 /328. BD*( 1) C 26 - H 33 2.06 1.17 0.044 33. BD ( 1) C 24 - C 25 /334. BD*( 1) C 29 - H 30 2.02 1.19 0.044 34. BD ( 1) C 24 - C 29 / 76. RY*( 3) P 1 0.59 1.26 0.024 34. BD ( 1) C 24 - C 29 /224. RY*( 1) C 25 0.62 1.95 0.031 34. BD ( 1) C 24 - C 29 /225. RY*( 2) C 25 0.89 1.48 0.033 34. BD ( 1) C 24 - C 29 /254. RY*( 1) C 28 0.66 1.96 0.032 34. BD ( 1) C 24 - C 29 /255. RY*( 2) C 28 1.51 1.40 0.041 34. BD ( 1) C 24 - C 29 /291. BD*( 1) P 1 - C 24 1.18 0.94 0.031 34. BD ( 1) C 24 - C 29 /321. BD*( 1) C 24 - C 25 3.92 1.26 0.063 34. BD ( 1) C 24 - C 29 /326. BD*( 1) C 25 - H 34 2.40 1.16 0.047 34. BD ( 1) C 24 - C 29 /332. BD*( 1) C 28 - C 29 2.46 1.28 0.050 34. BD ( 1) C 24 - C 29 /333. BD*( 1) C 28 - H 31 2.12 1.17 0.045 34. BD ( 1) C 24 - C 29 /334. BD*( 1) C 29 - H 30 1.24 1.19 0.034 35. BD ( 2) C 24 - C 29 / 77. RY*( 4) P 1 0.64 1.11 0.026 35. BD ( 2) C 24 - C 29 /226. RY*( 3) C 25 1.57 1.43 0.046 35. BD ( 2) C 24 - C 29 /257. RY*( 4) C 28 1.49 1.04 0.038 35. BD ( 2) C 24 - C 29 /289. BD*( 1) P 1 - C 2 1.69 0.50 0.027 35. BD ( 2) C 24 - C 29 /290. BD*( 1) P 1 - C 13 3.88 0.50 0.041 35. BD ( 2) C 24 - C 29 /325. BD*( 2) C 25 - C 26 21.15 0.28 0.069 35. BD ( 2) C 24 - C 29 /330. BD*( 2) C 27 - C 28 18.30 0.28 0.065 36. BD ( 1) C 25 - C 26 /214. RY*( 1) C 24 2.13 1.74 0.055 36. BD ( 1) C 25 - C 26 /244. RY*( 1) C 27 0.72 1.96 0.034 36. BD ( 1) C 25 - C 26 /245. RY*( 2) C 27 1.40 1.40 0.040 36. BD ( 1) C 25 - C 26 /291. BD*( 1) P 1 - C 24 3.23 0.94 0.051 36. BD ( 1) C 25 - C 26 /321. BD*( 1) C 24 - C 25 3.32 1.26 0.058 36. BD ( 1) C 25 - C 26 /326. BD*( 1) C 25 - H 34 1.19 1.16 0.033 36. BD ( 1) C 25 - C 26 /327. BD*( 1) C 26 - C 27 2.46 1.27 0.050 36. BD ( 1) C 25 - C 26 /328. BD*( 1) C 26 - H 33 1.13 1.17 0.032 36. BD ( 1) C 25 - C 26 /331. BD*( 1) C 27 - H 32 2.22 1.17 0.046 37. BD ( 2) C 25 - C 26 /247. RY*( 4) C 27 1.43 0.96 0.036 37. BD ( 2) C 25 - C 26 /323. BD*( 2) C 24 - C 29 18.37 0.28 0.064 37. BD ( 2) C 25 - C 26 /330. BD*( 2) C 27 - C 28 20.44 0.28 0.068 38. BD ( 1) C 25 - H 34 /215. RY*( 2) C 24 1.10 1.70 0.039 38. BD ( 1) C 25 - H 34 /234. RY*( 1) C 26 1.23 1.79 0.042 38. BD ( 1) C 25 - H 34 /321. BD*( 1) C 24 - C 25 1.06 1.09 0.030 38. BD ( 1) C 25 - H 34 /322. BD*( 1) C 24 - C 29 3.66 1.09 0.057 38. BD ( 1) C 25 - H 34 /324. BD*( 1) C 25 - C 26 0.83 1.11 0.027 38. BD ( 1) C 25 - H 34 /327. BD*( 1) C 26 - C 27 3.47 1.10 0.055 39. BD ( 1) C 26 - C 27 /224. RY*( 1) C 25 0.62 1.95 0.031 39. BD ( 1) C 26 - C 27 /225. RY*( 2) C 25 1.50 1.48 0.042 39. BD ( 1) C 26 - C 27 /254. RY*( 1) C 28 0.81 1.96 0.036 39. BD ( 1) C 26 - C 27 /255. RY*( 2) C 28 1.31 1.40 0.038 39. BD ( 1) C 26 - C 27 /324. BD*( 1) C 25 - C 26 2.56 1.27 0.051 39. BD ( 1) C 26 - C 27 /326. BD*( 1) C 25 - H 34 2.32 1.16 0.046 39. BD ( 1) C 26 - C 27 /328. BD*( 1) C 26 - H 33 1.12 1.16 0.032 39. BD ( 1) C 26 - C 27 /329. BD*( 1) C 27 - C 28 2.43 1.27 0.050 39. BD ( 1) C 26 - C 27 /331. BD*( 1) C 27 - H 32 1.08 1.16 0.032 39. BD ( 1) C 26 - C 27 /333. BD*( 1) C 28 - H 31 2.29 1.17 0.046 40. BD ( 1) C 26 - H 33 /224. RY*( 1) C 25 1.05 1.78 0.039 40. BD ( 1) C 26 - H 33 /244. RY*( 1) C 27 1.11 1.79 0.040 40. BD ( 1) C 26 - H 33 /321. BD*( 1) C 24 - C 25 3.89 1.09 0.058 40. BD ( 1) C 26 - H 33 /324. BD*( 1) C 25 - C 26 0.82 1.10 0.027 40. BD ( 1) C 26 - H 33 /327. BD*( 1) C 26 - C 27 0.77 1.10 0.026 40. BD ( 1) C 26 - H 33 /329. BD*( 1) C 27 - C 28 3.49 1.10 0.055 41. BD ( 1) C 27 - C 28 /234. RY*( 1) C 26 0.73 1.95 0.034 41. BD ( 1) C 27 - C 28 /235. RY*( 2) C 26 1.40 1.40 0.040 41. BD ( 1) C 27 - C 28 /265. RY*( 2) C 29 1.89 1.49 0.048 41. BD ( 1) C 27 - C 28 /327. BD*( 1) C 26 - C 27 2.43 1.27 0.050 41. BD ( 1) C 27 - C 28 /328. BD*( 1) C 26 - H 33 2.32 1.16 0.046 41. BD ( 1) C 27 - C 28 /331. BD*( 1) C 27 - H 32 1.10 1.16 0.032 41. BD ( 1) C 27 - C 28 /332. BD*( 1) C 28 - C 29 2.49 1.28 0.050 41. BD ( 1) C 27 - C 28 /333. BD*( 1) C 28 - H 31 1.11 1.17 0.032 41. BD ( 1) C 27 - C 28 /334. BD*( 1) C 29 - H 30 2.23 1.19 0.046 42. BD ( 2) C 27 - C 28 /237. RY*( 4) C 26 1.61 1.10 0.041 42. BD ( 2) C 27 - C 28 /267. RY*( 4) C 29 0.92 1.80 0.040 42. BD ( 2) C 27 - C 28 /323. BD*( 2) C 24 - C 29 22.80 0.28 0.071 42. BD ( 2) C 27 - C 28 /325. BD*( 2) C 25 - C 26 19.81 0.28 0.067 43. BD ( 1) C 27 - H 32 /234. RY*( 1) C 26 1.12 1.78 0.040 43. BD ( 1) C 27 - H 32 /254. RY*( 1) C 28 1.13 1.79 0.040 43. BD ( 1) C 27 - H 32 /324. BD*( 1) C 25 - C 26 3.60 1.10 0.056 43. BD ( 1) C 27 - H 32 /327. BD*( 1) C 26 - C 27 0.75 1.10 0.026 43. BD ( 1) C 27 - H 32 /329. BD*( 1) C 27 - C 28 0.77 1.10 0.026 43. BD ( 1) C 27 - H 32 /332. BD*( 1) C 28 - C 29 3.56 1.11 0.056 44. BD ( 1) C 28 - C 29 /215. RY*( 2) C 24 1.74 1.86 0.051 44. BD ( 1) C 28 - C 29 /244. RY*( 1) C 27 0.70 1.96 0.033 44. BD ( 1) C 28 - C 29 /245. RY*( 2) C 27 1.40 1.40 0.040 44. BD ( 1) C 28 - C 29 /291. BD*( 1) P 1 - C 24 2.94 0.94 0.048 44. BD ( 1) C 28 - C 29 /322. BD*( 1) C 24 - C 29 3.11 1.26 0.056 44. BD ( 1) C 28 - C 29 /329. BD*( 1) C 27 - C 28 2.44 1.27 0.050 44. BD ( 1) C 28 - C 29 /331. BD*( 1) C 27 - H 32 2.28 1.16 0.046 44. BD ( 1) C 28 - C 29 /333. BD*( 1) C 28 - H 31 1.12 1.17 0.032 44. BD ( 1) C 28 - C 29 /334. BD*( 1) C 29 - H 30 1.19 1.18 0.034 45. BD ( 1) C 28 - H 31 /244. RY*( 1) C 27 1.10 1.79 0.040 45. BD ( 1) C 28 - H 31 /264. RY*( 1) C 29 1.02 1.76 0.038 45. BD ( 1) C 28 - H 31 /322. BD*( 1) C 24 - C 29 3.82 1.09 0.058 45. BD ( 1) C 28 - H 31 /327. BD*( 1) C 26 - C 27 3.57 1.10 0.056 45. BD ( 1) C 28 - H 31 /329. BD*( 1) C 27 - C 28 0.76 1.10 0.026 45. BD ( 1) C 28 - H 31 /332. BD*( 1) C 28 - C 29 0.83 1.10 0.027 46. BD ( 1) C 29 - H 30 /214. RY*( 1) C 24 0.67 1.56 0.029 46. BD ( 1) C 29 - H 30 /215. RY*( 2) C 24 0.71 1.68 0.031 46. BD ( 1) C 29 - H 30 /254. RY*( 1) C 28 1.13 1.78 0.040 46. BD ( 1) C 29 - H 30 /321. BD*( 1) C 24 - C 25 3.88 1.08 0.058 46. BD ( 1) C 29 - H 30 /322. BD*( 1) C 24 - C 29 1.14 1.08 0.031 46. BD ( 1) C 29 - H 30 /329. BD*( 1) C 27 - C 28 3.53 1.09 0.055 46. BD ( 1) C 29 - H 30 /332. BD*( 1) C 28 - C 29 0.85 1.10 0.027 48. CR ( 2) P 1 / 84. RY*( 1) C 2 0.59 8.75 0.064 48. CR ( 2) P 1 /282. RY*( 4) O 35 0.50 9.10 0.060 48. CR ( 2) P 1 /292. BD*( 1) P 1 - O 35 3.21 7.88 0.143 48. CR ( 2) P 1 /293. BD*( 1) C 2 - C 3 0.64 8.11 0.064 48. CR ( 2) P 1 /294. BD*( 1) C 2 - C 7 0.81 8.11 0.073 48. CR ( 2) P 1 /307. BD*( 1) C 13 - C 14 0.97 8.12 0.080 48. CR ( 2) P 1 /308. BD*( 1) C 13 - C 18 0.52 8.12 0.058 48. CR ( 2) P 1 /321. BD*( 1) C 24 - C 25 0.97 8.11 0.080 48. CR ( 2) P 1 /322. BD*( 1) C 24 - C 29 0.52 8.12 0.058 52. CR ( 1) C 2 / 74. RY*( 1) P 1 0.51 10.90 0.067 52. CR ( 1) C 2 / 95. RY*( 2) C 3 1.64 10.85 0.119 52. CR ( 1) C 2 /135. RY*( 2) C 7 1.64 10.85 0.119 52. CR ( 1) C 2 /296. BD*( 1) C 3 - C 4 0.68 10.64 0.076 52. CR ( 1) C 2 /298. BD*( 1) C 3 - H 12 0.64 10.53 0.074 52. CR ( 1) C 2 /304. BD*( 1) C 6 - C 7 0.69 10.64 0.077 52. CR ( 1) C 2 /306. BD*( 1) C 7 - H 8 0.66 10.54 0.075 53. CR ( 1) C 3 / 84. RY*( 1) C 2 0.62 11.25 0.075 53. CR ( 1) C 3 / 85. RY*( 2) C 2 1.05 11.05 0.096 53. CR ( 1) C 3 / 86. RY*( 3) C 2 0.56 11.06 0.070 53. CR ( 1) C 3 /105. RY*( 2) C 4 1.64 10.76 0.119 53. CR ( 1) C 3 /289. BD*( 1) P 1 - C 2 1.15 10.30 0.101 53. CR ( 1) C 3 /294. BD*( 1) C 2 - C 7 0.83 10.62 0.084 53. CR ( 1) C 3 /299. BD*( 1) C 4 - C 5 0.72 10.63 0.079 53. CR ( 1) C 3 /300. BD*( 1) C 4 - H 11 0.63 10.52 0.073 54. CR ( 1) C 4 / 95. RY*( 2) C 3 1.42 10.84 0.111 54. CR ( 1) C 4 / 98. RY*( 5) C 3 0.50 11.14 0.067 54. CR ( 1) C 4 /115. RY*( 2) C 5 1.61 10.76 0.117 54. CR ( 1) C 4 /293. BD*( 1) C 2 - C 3 0.86 10.61 0.086 54. CR ( 1) C 4 /298. BD*( 1) C 3 - H 12 0.66 10.53 0.075 54. CR ( 1) C 4 /301. BD*( 1) C 5 - C 6 0.71 10.63 0.078 54. CR ( 1) C 4 /303. BD*( 1) C 5 - H 10 0.65 10.52 0.074 55. CR ( 1) C 5 /105. RY*( 2) C 4 1.60 10.76 0.117 55. CR ( 1) C 5 /125. RY*( 2) C 6 1.63 10.76 0.118 55. CR ( 1) C 5 /296. BD*( 1) C 3 - C 4 0.71 10.64 0.078 55. CR ( 1) C 5 /300. BD*( 1) C 4 - H 11 0.66 10.53 0.074 55. CR ( 1) C 5 /304. BD*( 1) C 6 - C 7 0.72 10.63 0.078 55. CR ( 1) C 5 /305. BD*( 1) C 6 - H 9 0.66 10.53 0.075 56. CR ( 1) C 6 /115. RY*( 2) C 5 1.63 10.76 0.118 56. CR ( 1) C 6 /135. RY*( 2) C 7 1.46 10.84 0.112 56. CR ( 1) C 6 /138. RY*( 5) C 7 0.50 11.14 0.067 56. CR ( 1) C 6 /294. BD*( 1) C 2 - C 7 0.85 10.62 0.085 56. CR ( 1) C 6 /299. BD*( 1) C 4 - C 5 0.71 10.63 0.078 56. CR ( 1) C 6 /303. BD*( 1) C 5 - H 10 0.66 10.52 0.075 56. CR ( 1) C 6 /306. BD*( 1) C 7 - H 8 0.66 10.53 0.075 57. CR ( 1) C 7 / 85. RY*( 2) C 2 2.13 11.05 0.137 57. CR ( 1) C 7 /125. RY*( 2) C 6 1.61 10.76 0.117 57. CR ( 1) C 7 /289. BD*( 1) P 1 - C 2 1.23 10.30 0.104 57. CR ( 1) C 7 /293. BD*( 1) C 2 - C 3 0.84 10.61 0.085 57. CR ( 1) C 7 /294. BD*( 1) C 2 - C 7 0.51 10.62 0.066 57. CR ( 1) C 7 /301. BD*( 1) C 5 - C 6 0.72 10.63 0.078 57. CR ( 1) C 7 /305. BD*( 1) C 6 - H 9 0.62 10.52 0.073 58. CR ( 1) C 13 /160. RY*( 2) C 14 1.68 10.84 0.121 58. CR ( 1) C 13 /200. RY*( 2) C 18 1.75 10.85 0.123 58. CR ( 1) C 13 /308. BD*( 1) C 13 - C 18 0.55 10.62 0.068 58. CR ( 1) C 13 /310. BD*( 1) C 14 - C 15 0.68 10.63 0.076 58. CR ( 1) C 13 /312. BD*( 1) C 14 - H 23 0.69 10.53 0.076 58. CR ( 1) C 13 /318. BD*( 1) C 17 - C 18 0.68 10.64 0.076 58. CR ( 1) C 13 /320. BD*( 1) C 18 - H 19 0.59 10.55 0.071 59. CR ( 1) C 14 /149. RY*( 1) C 13 0.69 11.09 0.078 59. CR ( 1) C 14 /150. RY*( 2) C 13 1.80 11.25 0.127 59. CR ( 1) C 14 /170. RY*( 2) C 15 1.67 10.76 0.120 59. CR ( 1) C 14 /290. BD*( 1) P 1 - C 13 1.26 10.30 0.105 59. CR ( 1) C 14 /307. BD*( 1) C 13 - C 14 0.51 10.62 0.066 59. CR ( 1) C 14 /308. BD*( 1) C 13 - C 18 0.82 10.62 0.084 59. CR ( 1) C 14 /313. BD*( 1) C 15 - C 16 0.72 10.63 0.078 59. CR ( 1) C 14 /314. BD*( 1) C 15 - H 22 0.63 10.52 0.073 60. CR ( 1) C 15 /160. RY*( 2) C 14 1.38 10.84 0.109 60. CR ( 1) C 15 /163. RY*( 5) C 14 0.50 11.20 0.067 60. CR ( 1) C 15 /180. RY*( 2) C 16 1.61 10.76 0.118 60. CR ( 1) C 15 /307. BD*( 1) C 13 - C 14 0.86 10.62 0.086 60. CR ( 1) C 15 /312. BD*( 1) C 14 - H 23 0.67 10.52 0.075 60. CR ( 1) C 15 /315. BD*( 1) C 16 - C 17 0.71 10.63 0.078 60. CR ( 1) C 15 /317. BD*( 1) C 16 - H 21 0.65 10.52 0.074 61. CR ( 1) C 16 /170. RY*( 2) C 15 1.57 10.76 0.116 61. CR ( 1) C 16 /190. RY*( 2) C 17 1.67 10.76 0.120 61. CR ( 1) C 16 /310. BD*( 1) C 14 - C 15 0.72 10.63 0.078 61. CR ( 1) C 16 /314. BD*( 1) C 15 - H 22 0.66 10.52 0.075 61. CR ( 1) C 16 /318. BD*( 1) C 17 - C 18 0.72 10.64 0.078 61. CR ( 1) C 16 /319. BD*( 1) C 17 - H 20 0.66 10.53 0.074 62. CR ( 1) C 17 /180. RY*( 2) C 16 1.63 10.76 0.118 62. CR ( 1) C 17 /199. RY*( 1) C 18 0.65 11.28 0.077 62. CR ( 1) C 17 /200. RY*( 2) C 18 1.25 10.84 0.104 62. CR ( 1) C 17 /308. BD*( 1) C 13 - C 18 0.82 10.62 0.084 62. CR ( 1) C 17 /313. BD*( 1) C 15 - C 16 0.72 10.62 0.078 62. CR ( 1) C 17 /317. BD*( 1) C 16 - H 21 0.66 10.52 0.075 62. CR ( 1) C 17 /320. BD*( 1) C 18 - H 19 0.67 10.54 0.075 63. CR ( 1) C 18 /149. RY*( 1) C 13 1.45 11.08 0.113 63. CR ( 1) C 18 /151. RY*( 3) C 13 0.94 11.19 0.092 63. CR ( 1) C 18 /190. RY*( 2) C 17 1.56 10.75 0.116 63. CR ( 1) C 18 /209. RY*( 1) H 19 0.53 10.67 0.067 63. CR ( 1) C 18 /290. BD*( 1) P 1 - C 13 1.12 10.29 0.099 63. CR ( 1) C 18 /307. BD*( 1) C 13 - C 14 0.89 10.61 0.087 63. CR ( 1) C 18 /308. BD*( 1) C 13 - C 18 0.54 10.61 0.068 63. CR ( 1) C 18 /315. BD*( 1) C 16 - C 17 0.72 10.62 0.078 63. CR ( 1) C 18 /319. BD*( 1) C 17 - H 20 0.63 10.52 0.073 64. CR ( 1) C 24 /225. RY*( 2) C 25 1.68 10.84 0.120 64. CR ( 1) C 24 /265. RY*( 2) C 29 1.72 10.85 0.122 64. CR ( 1) C 24 /322. BD*( 1) C 24 - C 29 0.53 10.62 0.068 64. CR ( 1) C 24 /324. BD*( 1) C 25 - C 26 0.68 10.63 0.076 64. CR ( 1) C 24 /326. BD*( 1) C 25 - H 34 0.69 10.52 0.076 64. CR ( 1) C 24 /332. BD*( 1) C 28 - C 29 0.67 10.64 0.076 64. CR ( 1) C 24 /334. BD*( 1) C 29 - H 30 0.60 10.55 0.071 65. CR ( 1) C 25 /214. RY*( 1) C 24 0.54 11.10 0.069 65. CR ( 1) C 25 /215. RY*( 2) C 24 1.91 11.22 0.131 65. CR ( 1) C 25 /235. RY*( 2) C 26 1.66 10.76 0.120 65. CR ( 1) C 25 /291. BD*( 1) P 1 - C 24 1.27 10.30 0.106 65. CR ( 1) C 25 /321. BD*( 1) C 24 - C 25 0.51 10.62 0.066 65. CR ( 1) C 25 /322. BD*( 1) C 24 - C 29 0.83 10.62 0.084 65. CR ( 1) C 25 /327. BD*( 1) C 26 - C 27 0.71 10.63 0.078 65. CR ( 1) C 25 /328. BD*( 1) C 26 - H 33 0.63 10.52 0.073 66. CR ( 1) C 26 /225. RY*( 2) C 25 1.42 10.84 0.111 66. CR ( 1) C 26 /228. RY*( 5) C 25 0.54 11.16 0.070 66. CR ( 1) C 26 /245. RY*( 2) C 27 1.62 10.76 0.118 66. CR ( 1) C 26 /321. BD*( 1) C 24 - C 25 0.86 10.62 0.086 66. CR ( 1) C 26 /326. BD*( 1) C 25 - H 34 0.68 10.52 0.076 66. CR ( 1) C 26 /329. BD*( 1) C 27 - C 28 0.71 10.63 0.078 66. CR ( 1) C 26 /331. BD*( 1) C 27 - H 32 0.65 10.52 0.074 67. CR ( 1) C 27 /235. RY*( 2) C 26 1.58 10.76 0.116 67. CR ( 1) C 27 /255. RY*( 2) C 28 1.66 10.76 0.119 67. CR ( 1) C 27 /324. BD*( 1) C 25 - C 26 0.72 10.63 0.078 67. CR ( 1) C 27 /328. BD*( 1) C 26 - H 33 0.66 10.52 0.075 67. CR ( 1) C 27 /332. BD*( 1) C 28 - C 29 0.71 10.64 0.078 67. CR ( 1) C 27 /333. BD*( 1) C 28 - H 31 0.65 10.53 0.074 68. CR ( 1) C 28 /245. RY*( 2) C 27 1.62 10.76 0.118 68. CR ( 1) C 28 /264. RY*( 1) C 29 0.63 11.28 0.075 68. CR ( 1) C 28 /265. RY*( 2) C 29 1.28 10.85 0.105 68. CR ( 1) C 28 /322. BD*( 1) C 24 - C 29 0.82 10.62 0.084 68. CR ( 1) C 28 /327. BD*( 1) C 26 - C 27 0.72 10.63 0.078 68. CR ( 1) C 28 /331. BD*( 1) C 27 - H 32 0.66 10.52 0.075 68. CR ( 1) C 28 /334. BD*( 1) C 29 - H 30 0.66 10.54 0.075 69. CR ( 1) C 29 /214. RY*( 1) C 24 1.42 11.09 0.112 69. CR ( 1) C 29 /216. RY*( 3) C 24 0.71 11.03 0.079 69. CR ( 1) C 29 /255. RY*( 2) C 28 1.57 10.75 0.116 69. CR ( 1) C 29 /274. RY*( 1) H 30 0.52 10.67 0.066 69. CR ( 1) C 29 /291. BD*( 1) P 1 - C 24 1.11 10.29 0.099 69. CR ( 1) C 29 /321. BD*( 1) C 24 - C 25 0.89 10.61 0.087 69. CR ( 1) C 29 /322. BD*( 1) C 24 - C 29 0.53 10.61 0.067 69. CR ( 1) C 29 /329. BD*( 1) C 27 - C 28 0.72 10.62 0.079 69. CR ( 1) C 29 /333. BD*( 1) C 28 - H 31 0.63 10.52 0.073 70. CR ( 1) O 35 / 76. RY*( 3) P 1 2.00 19.42 0.176 71. LP ( 1) O 35 / 76. RY*( 3) P 1 5.10 1.24 0.071 71. LP ( 1) O 35 /289. BD*( 1) P 1 - C 2 1.02 0.93 0.028 71. LP ( 1) O 35 /290. BD*( 1) P 1 - C 13 0.72 0.92 0.024 71. LP ( 1) O 35 /291. BD*( 1) P 1 - C 24 0.74 0.92 0.024 72. LP ( 2) O 35 / 75. RY*( 2) P 1 8.17 1.13 0.089 72. LP ( 2) O 35 / 79. RY*( 6) P 1 0.75 0.92 0.025 72. LP ( 2) O 35 / 81. RY*( 8) P 1 1.19 1.16 0.035 72. LP ( 2) O 35 /284. RY*( 6) O 35 0.73 2.20 0.038 72. LP ( 2) O 35 /290. BD*( 1) P 1 - C 13 17.78 0.48 0.083 72. LP ( 2) O 35 /291. BD*( 1) P 1 - C 24 12.97 0.48 0.071 72. LP ( 2) O 35 /320. BD*( 1) C 18 - H 19 0.53 0.73 0.018 73. LP ( 3) O 35 / 74. RY*( 1) P 1 8.86 1.08 0.091 73. LP ( 3) O 35 / 77. RY*( 4) P 1 0.75 1.09 0.027 73. LP ( 3) O 35 / 82. RY*( 9) P 1 0.99 0.85 0.027 73. LP ( 3) O 35 /285. RY*( 7) O 35 0.67 2.26 0.037 73. LP ( 3) O 35 /289. BD*( 1) P 1 - C 2 20.77 0.48 0.090 73. LP ( 3) O 35 /290. BD*( 1) P 1 - C 13 3.13 0.48 0.035 73. LP ( 3) O 35 /291. BD*( 1) P 1 - C 24 7.86 0.48 0.056 73. LP ( 3) O 35 /295. BD*( 2) C 2 - C 7 0.68 0.25 0.012 289. BD*( 1) P 1 - C 2 / 74. RY*( 1) P 1 5.05 0.60 0.166 289. BD*( 1) P 1 - C 2 / 77. RY*( 4) P 1 1.32 0.61 0.094 289. BD*( 1) P 1 - C 2 / 80. RY*( 7) P 1 0.56 0.59 0.061 289. BD*( 1) P 1 - C 2 / 86. RY*( 3) C 2 0.80 0.76 0.083 289. BD*( 1) P 1 - C 2 / 88. RY*( 5) C 2 0.83 0.71 0.082 289. BD*( 1) P 1 - C 2 /292. BD*( 1) P 1 - O 35 1.80 0.09 0.037 289. BD*( 1) P 1 - C 2 /296. BD*( 1) C 3 - C 4 0.61 0.33 0.046 289. BD*( 1) P 1 - C 2 /298. BD*( 1) C 3 - H 12 1.31 0.23 0.056 289. BD*( 1) P 1 - C 2 /304. BD*( 1) C 6 - C 7 0.72 0.33 0.050 289. BD*( 1) P 1 - C 2 /306. BD*( 1) C 7 - H 8 1.11 0.23 0.052 290. BD*( 1) P 1 - C 13 / 74. RY*( 1) P 1 1.09 0.60 0.078 290. BD*( 1) P 1 - C 13 / 75. RY*( 2) P 1 3.60 0.65 0.149 290. BD*( 1) P 1 - C 13 / 81. RY*( 8) P 1 1.11 0.69 0.094 290. BD*( 1) P 1 - C 13 /151. RY*( 3) C 13 0.93 0.90 0.099 290. BD*( 1) P 1 - C 13 /292. BD*( 1) P 1 - O 35 0.81 0.09 0.025 290. BD*( 1) P 1 - C 13 /307. BD*( 1) C 13 - C 14 0.75 0.32 0.049 290. BD*( 1) P 1 - C 13 /310. BD*( 1) C 14 - C 15 0.67 0.33 0.048 290. BD*( 1) P 1 - C 13 /312. BD*( 1) C 14 - H 23 1.36 0.22 0.057 290. BD*( 1) P 1 - C 13 /318. BD*( 1) C 17 - C 18 0.58 0.34 0.045 290. BD*( 1) P 1 - C 13 /320. BD*( 1) C 18 - H 19 1.12 0.25 0.054 291. BD*( 1) P 1 - C 24 / 74. RY*( 1) P 1 1.85 0.60 0.101 291. BD*( 1) P 1 - C 24 / 75. RY*( 2) P 1 2.92 0.65 0.134 291. BD*( 1) P 1 - C 24 / 80. RY*( 7) P 1 1.49 0.59 0.101 291. BD*( 1) P 1 - C 24 /216. RY*( 3) C 24 0.65 0.74 0.074 291. BD*( 1) P 1 - C 24 /217. RY*( 4) C 24 0.54 0.66 0.065 291. BD*( 1) P 1 - C 24 /292. BD*( 1) P 1 - O 35 0.93 0.09 0.027 291. BD*( 1) P 1 - C 24 /321. BD*( 1) C 24 - C 25 0.72 0.32 0.048 291. BD*( 1) P 1 - C 24 /324. BD*( 1) C 25 - C 26 0.70 0.33 0.049 291. BD*( 1) P 1 - C 24 /326. BD*( 1) C 25 - H 34 1.27 0.22 0.054 291. BD*( 1) P 1 - C 24 /332. BD*( 1) C 28 - C 29 0.58 0.34 0.045 291. BD*( 1) P 1 - C 24 /334. BD*( 1) C 29 - H 30 1.17 0.25 0.055 295. BD*( 2) C 2 - C 7 / 96. RY*( 3) C 3 0.50 1.06 0.048 295. BD*( 2) C 2 - C 7 /127. RY*( 4) C 6 0.51 0.69 0.039 295. BD*( 2) C 2 - C 7 /136. RY*( 3) C 7 1.89 1.16 0.097 295. BD*( 2) C 2 - C 7 /291. BD*( 1) P 1 - C 24 0.94 0.22 0.026 295. BD*( 2) C 2 - C 7 /292. BD*( 1) P 1 - O 35 1.91 0.31 0.048 297. BD*( 2) C 3 - C 4 / 97. RY*( 4) C 3 1.09 1.49 0.092 297. BD*( 2) C 3 - C 4 /107. RY*( 4) C 4 1.86 0.69 0.082 302. BD*( 2) C 5 - C 6 /117. RY*( 4) C 5 1.81 0.69 0.079 302. BD*( 2) C 5 - C 6 /127. RY*( 4) C 6 1.99 0.68 0.082 309. BD*( 2) C 13 - C 18 /152. RY*( 4) C 13 0.62 0.76 0.046 309. BD*( 2) C 13 - C 18 /192. RY*( 4) C 17 0.60 0.75 0.045 309. BD*( 2) C 13 - C 18 /201. RY*( 3) C 18 2.28 0.97 0.100 309. BD*( 2) C 13 - C 18 /289. BD*( 1) P 1 - C 2 1.60 0.22 0.034 309. BD*( 2) C 13 - C 18 /291. BD*( 1) P 1 - C 24 1.23 0.22 0.030 311. BD*( 2) C 14 - C 15 /162. RY*( 4) C 14 1.42 1.26 0.095 311. BD*( 2) C 14 - C 15 /172. RY*( 4) C 15 1.50 0.74 0.075 316. BD*( 2) C 16 - C 17 /182. RY*( 4) C 16 1.99 0.68 0.082 316. BD*( 2) C 16 - C 17 /191. RY*( 3) C 17 0.51 1.84 0.068 316. BD*( 2) C 16 - C 17 /192. RY*( 4) C 17 1.38 0.74 0.072 323. BD*( 2) C 24 - C 29 /257. RY*( 4) C 28 0.61 0.76 0.045 323. BD*( 2) C 24 - C 29 /266. RY*( 3) C 29 2.28 0.97 0.100 323. BD*( 2) C 24 - C 29 /289. BD*( 1) P 1 - C 2 0.64 0.22 0.021 323. BD*( 2) C 24 - C 29 /290. BD*( 1) P 1 - C 13 2.05 0.22 0.038 325. BD*( 2) C 25 - C 26 /227. RY*( 4) C 25 1.25 1.43 0.094 325. BD*( 2) C 25 - C 26 /236. RY*( 3) C 26 0.65 1.76 0.076 325. BD*( 2) C 25 - C 26 /237. RY*( 4) C 26 1.05 0.83 0.066 330. BD*( 2) C 27 - C 28 /237. RY*( 4) C 26 0.50 0.82 0.045 330. BD*( 2) C 27 - C 28 /247. RY*( 4) C 27 1.91 0.68 0.080 330. BD*( 2) C 27 - C 28 /256. RY*( 3) C 28 0.52 1.84 0.069 330. BD*( 2) C 27 - C 28 /257. RY*( 4) C 28 1.36 0.75 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C18H15OP) 1. BD ( 1) P 1 - C 2 1.95661 -0.57848 296(v),304(v),292(g),290(g) 291(g),94(v),134(v),294(g) 322(v),293(g),309(v),308(v) 323(v) 2. BD ( 1) P 1 - C 13 1.95745 -0.57456 318(v),310(v),292(g),199(v) 289(g),159(v),293(v),291(g) 323(v),307(g),308(g) 3. BD ( 1) P 1 - C 24 1.95740 -0.57495 332(v),324(v),292(g),264(v) 289(g),224(v),290(g),321(g) 294(v),309(v),322(g),308(v) 149(v),295(v) 4. BD ( 1) P 1 - O 35 1.98639 -0.88812 290(g),307(v),291(g),321(v) 76(g),289(g),295(v) 5. BD ( 1) C 2 - C 3 1.97618 -0.69672 294(g),296(g),306(v),300(v) 105(v),289(g),298(g),135(v) 104(v),134(v),79(v) 6. BD ( 1) C 2 - C 7 1.97665 -0.69945 293(g),304(g),298(v),305(v) 125(v),306(g),289(g),95(v) 124(v),94(v) 7. BD ( 2) C 2 - C 7 1.67294 -0.25312 297(v),302(v),292(v),291(v) 96(v),127(v),77(v) 8. BD ( 1) C 3 - C 4 1.97952 -0.69542 293(g),289(v),299(g),303(v) 85(v),115(v),298(g),300(g) 114(v) 9. BD ( 2) C 3 - C 4 1.65694 -0.24919 302(v),295(v),117(v) 10. BD ( 1) C 3 - H 12 1.98163 -0.52146 294(v),299(v),104(v),293(g) 84(v),296(g) 11. BD ( 1) C 4 - C 5 1.98125 -0.69298 296(g),301(g),305(v),298(v) 95(v),125(v),300(g),303(g) 124(v),94(v) 12. BD ( 1) C 4 - H 11 1.98254 -0.52271 293(v),301(v),114(v),94(v) 296(g),299(g) 13. BD ( 1) C 5 - C 6 1.98137 -0.69420 304(g),299(g),300(v),306(v) 135(v),105(v),305(g),303(g) 104(v),134(v) 14. BD ( 2) C 5 - C 6 1.65393 -0.24906 295(v),297(v),107(v),137(v) 15. BD ( 1) C 5 - H 10 1.98308 -0.52480 304(v),296(v),124(v),104(v) 301(g),299(g) 16. BD ( 1) C 6 - C 7 1.97930 -0.69372 289(v),294(g),301(g),303(v) 115(v),84(v),306(g),305(g) 85(v),114(v) 17. BD ( 1) C 6 - H 9 1.98258 -0.52278 294(v),299(v),114(v),134(v) 304(g),301(g) 18. BD ( 1) C 7 - H 8 1.98181 -0.52238 293(v),301(v),124(v),294(g) 84(v),304(g) 19. BD ( 1) C 13 - C 14 1.97697 -0.70011 308(g),310(g),314(v),320(v) 170(v),312(g),290(g),199(v) 169(v),200(v) 20. BD ( 1) C 13 - C 18 1.97589 -0.69327 307(g),318(g),312(v),319(v) 190(v),320(g),290(g),160(v) 189(v),159(v),76(v) 21. BD ( 2) C 13 - C 18 1.66946 -0.24975 311(v),316(v),289(v),291(v) 192(v),161(v),77(v) 22. BD ( 1) C 14 - C 15 1.97902 -0.69474 290(v),307(g),313(g),317(v) 149(v),180(v),312(g),314(g) 179(v) 23. BD ( 2) C 14 - C 15 1.66704 -0.25020 316(v),309(v),182(v),152(v) 24. BD ( 1) C 14 - H 23 1.98192 -0.52576 308(v),313(v),169(v),150(v) 307(g),310(g) 25. BD ( 1) C 15 - C 16 1.98116 -0.69158 310(g),315(g),312(v),319(v) 160(v),190(v),314(g),317(g) 189(v),159(v) 26. BD ( 1) C 15 - H 22 1.98272 -0.52290 307(v),315(v),179(v),159(v) 310(g),313(g) 27. BD ( 1) C 16 - C 17 1.98156 -0.69196 318(g),313(g),314(v),320(v) 200(v),170(v),319(g),317(g) 169(v) 28. BD ( 2) C 16 - C 17 1.65640 -0.24699 309(v),311(v),172(v),202(v) 29. BD ( 1) C 16 - H 21 1.98310 -0.52316 310(v),318(v),189(v),169(v) 315(g),313(g) 30. BD ( 1) C 17 - C 18 1.97914 -0.68953 290(v),308(g),315(g),317(v) 150(v),180(v),320(g),319(g) 179(v) 31. BD ( 1) C 17 - H 20 1.98259 -0.51937 308(v),313(v),179(v),199(v) 318(g),315(g) 32. BD ( 1) C 18 - H 19 1.98066 -0.51030 307(v),315(v),308(g),189(v) 318(g),150(v),149(v) 33. BD ( 1) C 24 - C 25 1.97676 -0.70024 322(g),324(g),328(v),334(v) 235(v),326(g),291(g),264(v) 234(v),265(v) 34. BD ( 1) C 24 - C 29 1.97598 -0.69300 321(g),332(g),326(v),333(v) 255(v),291(g),334(g),225(v) 254(v),224(v),76(v) 35. BD ( 2) C 24 - C 29 1.66366 -0.24914 325(v),330(v),290(v),226(v) 289(v),257(v),77(v) 36. BD ( 1) C 25 - C 26 1.97909 -0.69484 291(v),321(g),327(g),331(v) 214(v),245(v),326(g),328(g) 244(v) 37. BD ( 2) C 25 - C 26 1.66454 -0.25044 330(v),323(v),247(v) 38. BD ( 1) C 25 - H 34 1.98202 -0.52610 322(v),327(v),234(v),215(v) 321(g),324(g) 39. BD ( 1) C 26 - C 27 1.98117 -0.69244 324(g),329(g),326(v),333(v) 225(v),255(v),328(g),331(g) 254(v),224(v) 40. BD ( 1) C 26 - H 33 1.98266 -0.52329 321(v),329(v),244(v),224(v) 324(g),327(g) 41. BD ( 1) C 27 - C 28 1.98150 -0.69177 332(g),327(g),328(v),334(v) 265(v),235(v),333(g),331(g) 234(v) 42. BD ( 2) C 27 - C 28 1.65163 -0.24692 323(v),325(v),237(v),267(v) 43. BD ( 1) C 27 - H 32 1.98310 -0.52343 324(v),332(v),254(v),234(v) 329(g),327(g) 44. BD ( 1) C 28 - C 29 1.97935 -0.69059 291(v),322(g),329(g),331(v) 215(v),245(v),334(g),333(g) 244(v) 45. BD ( 1) C 28 - H 31 1.98260 -0.51981 322(v),327(v),244(v),264(v) 332(g),329(g) 46. BD ( 1) C 29 - H 30 1.98076 -0.51164 321(v),329(v),322(g),254(v) 332(g),215(v),214(v) 47. CR ( 1) P 1 2.00000 -76.02653 48. CR ( 2) P 1 1.99841 -7.54861 292(g),307(v),321(v),294(v) 293(v),84(v),322(v),308(v) 282(v) 49. CR ( 3) P 1 1.99983 -4.76383 50. CR ( 4) P 1 1.99983 -4.76394 51. CR ( 5) P 1 1.99985 -4.76025 52. CR ( 1) C 2 1.99889 -10.05653 135(v),95(v),304(v),296(v) 306(v),298(v),74(v),293(g) 53. CR ( 1) C 3 1.99904 -10.05082 105(v),289(v),85(v),294(v) 299(v),300(v),84(v),86(v) 54. CR ( 1) C 4 1.99909 -10.05135 115(v),95(v),293(v),301(v) 298(v),303(v),98(v) 55. CR ( 1) C 5 1.99910 -10.05425 125(v),105(v),304(v),296(v) 305(v),300(v) 56. CR ( 1) C 6 1.99909 -10.05140 115(v),135(v),294(v),299(v) 303(v),306(v),138(v) 57. CR ( 1) C 7 1.99904 -10.05025 85(v),125(v),289(v),293(v) 301(v),305(v),294(g) 58. CR ( 1) C 13 1.99889 -10.05338 200(v),160(v),312(v),318(v) 310(v),320(v),308(g) 59. CR ( 1) C 14 1.99902 -10.05073 150(v),170(v),290(v),308(v) 313(v),149(v),314(v),307(g) 60. CR ( 1) C 15 1.99909 -10.05108 180(v),160(v),307(v),315(v) 312(v),317(v),163(v) 61. CR ( 1) C 16 1.99910 -10.05253 190(v),170(v),310(v),318(v) 314(v),319(v) 62. CR ( 1) C 17 1.99909 -10.04857 180(v),200(v),308(v),313(v) 320(v),317(v),199(v) 63. CR ( 1) C 18 1.99904 -10.04380 190(v),149(v),290(v),151(v) 307(v),315(v),319(v),308(g) 209(v) 64. CR ( 1) C 24 1.99889 -10.05387 265(v),225(v),326(v),324(v) 332(v),334(v),322(g) 65. CR ( 1) C 25 1.99903 -10.05117 215(v),235(v),291(v),322(v) 327(v),328(v),214(v),321(g) 66. CR ( 1) C 26 1.99909 -10.05133 245(v),225(v),321(v),329(v) 326(v),331(v),228(v) 67. CR ( 1) C 27 1.99910 -10.05283 255(v),235(v),324(v),332(v) 328(v),333(v) 68. CR ( 1) C 28 1.99909 -10.04913 245(v),265(v),322(v),327(v) 334(v),331(v),264(v) 69. CR ( 1) C 29 1.99904 -10.04479 255(v),214(v),291(v),321(v) 329(v),216(v),333(v),322(g) 274(v) 70. CR ( 1) O 35 1.99990 -18.85842 76(v) 71. LP ( 1) O 35 1.97903 -0.67575 76(v),289(v),291(v),290(v) 72. LP ( 2) O 35 1.81050 -0.22868 290(v),291(v),75(v),81(v) 79(v),284(g),320(r) 73. LP ( 3) O 35 1.80134 -0.22854 289(v),74(v),291(v),290(v) 82(v),77(v),285(g),295(r) 74. RY*( 1) P 1 0.03714 0.84729 75. RY*( 2) P 1 0.03303 0.90162 76. RY*( 3) P 1 0.00956 0.56469 77. RY*( 4) P 1 0.00612 0.86129 78. RY*( 5) P 1 0.00541 1.11938 79. RY*( 6) P 1 0.00332 0.69328 80. RY*( 7) P 1 0.00265 0.84263 81. RY*( 8) P 1 0.00261 0.93447 82. RY*( 9) P 1 0.00140 0.62000 83. RY*( 10) P 1 0.00002 3.49423 84. RY*( 1) C 2 0.00595 1.20115 85. RY*( 2) C 2 0.00341 1.00012 86. RY*( 3) C 2 0.00225 1.01283 87. RY*( 4) C 2 0.00067 1.92798 88. RY*( 5) C 2 0.00063 0.95959 89. RY*( 6) C 2 0.00022 2.27411 90. RY*( 7) C 2 0.00019 2.04772 91. RY*( 8) C 2 0.00009 2.37352 92. RY*( 9) C 2 0.00005 3.24693 93. RY*( 10) C 2 0.00001 3.20077 94. RY*( 1) C 3 0.00604 1.25753 95. RY*( 2) C 3 0.00278 0.79085 96. RY*( 3) C 3 0.00086 1.08333 97. RY*( 4) C 3 0.00053 1.52245 98. RY*( 5) C 3 0.00036 1.09320 99. RY*( 6) C 3 0.00012 2.38649 100. RY*( 7) C 3 0.00005 3.56782 101. RY*( 8) C 3 0.00003 2.23610 102. RY*( 9) C 3 0.00003 2.21648 103. RY*( 10) C 3 0.00002 2.44422 104. RY*( 1) C 4 0.00513 1.26218 105. RY*( 2) C 4 0.00283 0.70642 106. RY*( 3) C 4 0.00057 1.92942 107. RY*( 4) C 4 0.00041 0.71991 108. RY*( 5) C 4 0.00028 1.12535 109. RY*( 6) C 4 0.00010 2.34938 110. RY*( 7) C 4 0.00005 3.39677 111. RY*( 8) C 4 0.00001 2.92976 112. RY*( 9) C 4 0.00001 2.07300 113. RY*( 10) C 4 0.00000 1.89091 114. RY*( 1) C 5 0.00482 1.26710 115. RY*( 2) C 5 0.00273 0.70491 116. RY*( 3) C 5 0.00062 1.92252 117. RY*( 4) C 5 0.00042 0.72134 118. RY*( 5) C 5 0.00025 1.08985 119. RY*( 6) C 5 0.00010 2.35493 120. RY*( 7) C 5 0.00005 3.45709 121. RY*( 8) C 5 0.00000 1.88714 122. RY*( 9) C 5 0.00001 2.08961 123. RY*( 10) C 5 0.00001 2.84632 124. RY*( 1) C 6 0.00518 1.26316 125. RY*( 2) C 6 0.00281 0.70779 126. RY*( 3) C 6 0.00057 1.93527 127. RY*( 4) C 6 0.00042 0.71315 128. RY*( 5) C 6 0.00028 1.12252 129. RY*( 6) C 6 0.00010 2.34938 130. RY*( 7) C 6 0.00005 3.41379 131. RY*( 8) C 6 0.00001 1.98538 132. RY*( 9) C 6 0.00001 2.21242 133. RY*( 10) C 6 0.00001 2.68478 134. RY*( 1) C 7 0.00579 1.26323 135. RY*( 2) C 7 0.00273 0.79237 136. RY*( 3) C 7 0.00089 1.18202 137. RY*( 4) C 7 0.00051 1.42880 138. RY*( 5) C 7 0.00036 1.08882 139. RY*( 6) C 7 0.00012 2.38046 140. RY*( 7) C 7 0.00005 3.59980 141. RY*( 8) C 7 0.00003 1.78347 142. RY*( 9) C 7 0.00003 2.29170 143. RY*( 10) C 7 0.00001 2.77672 144. RY*( 1) H 8 0.00107 0.64260 145. RY*( 1) H 9 0.00084 0.55931 146. RY*( 1) H 10 0.00083 0.55795 147. RY*( 1) H 11 0.00084 0.55981 148. RY*( 1) H 12 0.00106 0.61681 149. RY*( 1) C 13 0.00739 1.04026 150. RY*( 2) C 13 0.00456 1.19605 151. RY*( 3) C 13 0.00113 1.14740 152. RY*( 4) C 13 0.00109 0.78842 153. RY*( 5) C 13 0.00066 1.92500 154. RY*( 6) C 13 0.00025 2.45907 155. RY*( 7) C 13 0.00015 1.84802 156. RY*( 8) C 13 0.00009 2.39631 157. RY*( 9) C 13 0.00005 3.11998 158. RY*( 10) C 13 0.00002 3.34991 159. RY*( 1) C 14 0.00567 1.26541 160. RY*( 2) C 14 0.00284 0.78833 161. RY*( 3) C 14 0.00080 1.30635 162. RY*( 4) C 14 0.00050 1.29282 163. RY*( 5) C 14 0.00034 1.14725 164. RY*( 6) C 14 0.00011 2.39880 165. RY*( 7) C 14 0.00005 3.56216 166. RY*( 8) C 14 0.00002 1.86937 167. RY*( 9) C 14 0.00003 2.35833 168. RY*( 10) C 14 0.00001 2.62038 169. RY*( 1) C 15 0.00519 1.26134 170. RY*( 2) C 15 0.00283 0.70552 171. RY*( 3) C 15 0.00059 1.88831 172. RY*( 4) C 15 0.00041 0.76906 173. RY*( 5) C 15 0.00029 1.10829 174. RY*( 6) C 15 0.00010 2.34921 175. RY*( 7) C 15 0.00005 3.43045 176. RY*( 8) C 15 0.00000 1.70172 177. RY*( 9) C 15 0.00001 3.06532 178. RY*( 10) C 15 0.00001 2.11061 179. RY*( 1) C 16 0.00482 1.26816 180. RY*( 2) C 16 0.00273 0.70644 181. RY*( 3) C 16 0.00062 1.93701 182. RY*( 4) C 16 0.00042 0.71011 183. RY*( 5) C 16 0.00026 1.08948 184. RY*( 6) C 16 0.00010 2.35607 185. RY*( 7) C 16 0.00005 3.46567 186. RY*( 8) C 16 0.00000 1.83629 187. RY*( 9) C 16 0.00001 2.30375 188. RY*( 10) C 16 0.00001 2.68346 189. RY*( 1) C 17 0.00506 1.26772 190. RY*( 2) C 17 0.00277 0.70929 191. RY*( 3) C 17 0.00057 1.87853 192. RY*( 4) C 17 0.00040 0.77565 193. RY*( 5) C 17 0.00026 1.12939 194. RY*( 6) C 17 0.00011 2.36107 195. RY*( 7) C 17 0.00005 3.47499 196. RY*( 8) C 17 0.00000 1.81793 197. RY*( 9) C 17 0.00001 2.84314 198. RY*( 10) C 17 0.00001 2.15517 199. RY*( 1) C 18 0.00695 1.23247 200. RY*( 2) C 18 0.00317 0.79546 201. RY*( 3) C 18 0.00093 1.00144 202. RY*( 4) C 18 0.00055 1.60271 203. RY*( 5) C 18 0.00044 1.13485 204. RY*( 6) C 18 0.00012 2.39191 205. RY*( 7) C 18 0.00005 3.68996 206. RY*( 8) C 18 0.00004 2.17851 207. RY*( 9) C 18 0.00002 1.79440 208. RY*( 10) C 18 0.00001 2.80575 209. RY*( 1) H 19 0.00170 0.62775 210. RY*( 1) H 20 0.00084 0.56319 211. RY*( 1) H 21 0.00083 0.55934 212. RY*( 1) H 22 0.00084 0.55840 213. RY*( 1) H 23 0.00124 0.65026 214. RY*( 1) C 24 0.00702 1.04517 215. RY*( 2) C 24 0.00447 1.17228 216. RY*( 3) C 24 0.00149 0.98466 217. RY*( 4) C 24 0.00084 0.91287 218. RY*( 5) C 24 0.00066 1.91648 219. RY*( 6) C 24 0.00025 2.44266 220. RY*( 7) C 24 0.00016 1.88073 221. RY*( 8) C 24 0.00009 2.36597 222. RY*( 9) C 24 0.00005 3.19309 223. RY*( 10) C 24 0.00001 3.26736 224. RY*( 1) C 25 0.00560 1.25649 225. RY*( 2) C 25 0.00283 0.78380 226. RY*( 3) C 25 0.00083 1.18322 227. RY*( 4) C 25 0.00053 1.45663 228. RY*( 5) C 25 0.00035 1.11030 229. RY*( 6) C 25 0.00012 2.38300 230. RY*( 7) C 25 0.00005 3.52038 231. RY*( 8) C 25 0.00003 1.90597 232. RY*( 9) C 25 0.00004 2.26989 233. RY*( 10) C 25 0.00001 2.73595 234. RY*( 1) C 26 0.00521 1.26001 235. RY*( 2) C 26 0.00282 0.70591 236. RY*( 3) C 26 0.00061 1.79601 237. RY*( 4) C 26 0.00042 0.85756 238. RY*( 5) C 26 0.00029 1.11275 239. RY*( 6) C 26 0.00010 2.34747 240. RY*( 7) C 26 0.00005 3.42890 241. RY*( 8) C 26 0.00001 2.95749 242. RY*( 9) C 26 0.00000 1.94299 243. RY*( 10) C 26 0.00001 1.97770 244. RY*( 1) C 27 0.00482 1.26741 245. RY*( 2) C 27 0.00272 0.70635 246. RY*( 3) C 27 0.00062 1.93240 247. RY*( 4) C 27 0.00043 0.71441 248. RY*( 5) C 27 0.00025 1.09159 249. RY*( 6) C 27 0.00010 2.35532 250. RY*( 7) C 27 0.00005 3.46041 251. RY*( 8) C 27 0.00001 2.13357 252. RY*( 9) C 27 0.00000 1.78141 253. RY*( 10) C 27 0.00001 2.91067 254. RY*( 1) C 28 0.00504 1.26685 255. RY*( 2) C 28 0.00277 0.70962 256. RY*( 3) C 28 0.00058 1.87173 257. RY*( 4) C 28 0.00039 0.78680 258. RY*( 5) C 28 0.00026 1.12932 259. RY*( 6) C 28 0.00011 2.35985 260. RY*( 7) C 28 0.00005 3.46125 261. RY*( 8) C 28 0.00001 2.07061 262. RY*( 9) C 28 0.00001 2.69225 263. RY*( 10) C 28 0.00001 2.05982 264. RY*( 1) C 29 0.00687 1.23527 265. RY*( 2) C 29 0.00312 0.79696 266. RY*( 3) C 29 0.00101 1.00257 267. RY*( 4) C 29 0.00051 1.55155 268. RY*( 5) C 29 0.00042 1.18628 269. RY*( 6) C 29 0.00012 2.38603 270. RY*( 7) C 29 0.00005 3.65455 271. RY*( 8) C 29 0.00004 2.17760 272. RY*( 9) C 29 0.00002 1.90645 273. RY*( 10) C 29 0.00001 2.72692 274. RY*( 1) H 30 0.00168 0.62619 275. RY*( 1) H 31 0.00084 0.56285 276. RY*( 1) H 32 0.00083 0.55911 277. RY*( 1) H 33 0.00084 0.55841 278. RY*( 1) H 34 0.00106 0.64503 279. RY*( 1) O 35 0.00079 1.25633 280. RY*( 2) O 35 0.00068 1.26983 281. RY*( 3) O 35 0.00023 1.88881 282. RY*( 4) O 35 0.00012 1.55516 283. RY*( 5) O 35 0.00004 1.94882 284. RY*( 6) O 35 0.00001 1.97266 285. RY*( 7) O 35 0.00001 2.02866 286. RY*( 8) O 35 0.00002 1.94217 287. RY*( 9) O 35 0.00001 1.89291 288. RY*( 10) O 35 0.00000 3.75407 289. BD*( 1) P 1 - C 2 0.13817 0.24928 291(g),290(g),74(g),292(g) 77(g),298(v),306(v),88(g) 86(g),304(v),80(g),296(v) 290. BD*( 1) P 1 - C 13 0.13539 0.24739 291(g),289(g),75(g),312(v) 81(g),320(v),151(g),74(g) 307(g),292(g),310(v),323(v) 318(v) 291. BD*( 1) P 1 - C 24 0.13598 0.24851 290(g),289(g),75(g),80(g) 74(g),326(v),334(v),292(g) 216(g),324(v),321(g),217(g) 332(v) 292. BD*( 1) P 1 - O 35 0.04011 0.33513 293. BD*( 1) C 2 - C 3 0.02158 0.56048 294. BD*( 1) C 2 - C 7 0.02204 0.56604 295. BD*( 2) C 2 - C 7 0.36654 0.02416 302(v),297(v),136(g),292(v) 323(r),291(v),127(v),96(v) 296. BD*( 1) C 3 - C 4 0.01634 0.58227 297. BD*( 2) C 3 - C 4 0.30470 0.03363 302(v),295(v),325(r),107(g) 97(g) 298. BD*( 1) C 3 - H 12 0.01368 0.47737 299. BD*( 1) C 4 - C 5 0.01575 0.57492 300. BD*( 1) C 4 - H 11 0.01215 0.47246 301. BD*( 1) C 5 - C 6 0.01569 0.57746 302. BD*( 2) C 5 - C 6 0.31970 0.03245 297(v),295(v),127(g),117(g) 311(r) 303. BD*( 1) C 5 - H 10 0.01207 0.47138 304. BD*( 1) C 6 - C 7 0.01647 0.57956 305. BD*( 1) C 6 - H 9 0.01215 0.47203 306. BD*( 1) C 7 - H 8 0.01436 0.47864 307. BD*( 1) C 13 - C 14 0.02412 0.56668 308. BD*( 1) C 13 - C 18 0.02101 0.56793 309. BD*( 2) C 13 - C 18 0.35264 0.02884 311(v),316(v),323(r),201(g) 289(v),291(v),152(g),192(v) 310. BD*( 1) C 14 - C 15 0.01698 0.58114 311. BD*( 2) C 14 - C 15 0.31314 0.03216 316(v),309(v),325(r),172(g) 162(g),302(r),323(r) 312. BD*( 1) C 14 - H 23 0.01440 0.47200 313. BD*( 1) C 15 - C 16 0.01572 0.57500 314. BD*( 1) C 15 - H 22 0.01213 0.47144 315. BD*( 1) C 16 - C 17 0.01585 0.57985 316. BD*( 2) C 16 - C 17 0.31766 0.03465 311(v),309(v),182(g),192(g) 191(g) 317. BD*( 1) C 16 - H 21 0.01208 0.47260 318. BD*( 1) C 17 - C 18 0.01654 0.58393 319. BD*( 1) C 17 - H 20 0.01231 0.47584 320. BD*( 1) C 18 - H 19 0.01622 0.49642 321. BD*( 1) C 24 - C 25 0.02396 0.56583 322. BD*( 1) C 24 - C 29 0.02116 0.56716 323. BD*( 2) C 24 - C 29 0.35533 0.02857 325(v),330(v),309(r),266(g) 295(r),290(v),257(v),311(r) 324. BD*( 1) C 25 - C 26 0.01717 0.57954 325. BD*( 2) C 25 - C 26 0.31968 0.03137 330(v),323(v),297(r),311(r) 227(g),237(g),236(g) 326. BD*( 1) C 25 - H 34 0.01422 0.46873 327. BD*( 1) C 26 - C 27 0.01569 0.57599 328. BD*( 1) C 26 - H 33 0.01213 0.47090 329. BD*( 1) C 27 - C 28 0.01584 0.57837 330. BD*( 2) C 27 - C 28 0.32092 0.03418 325(v),323(v),247(g),257(g) 256(g),237(v) 331. BD*( 1) C 27 - H 32 0.01206 0.47239 332. BD*( 1) C 28 - C 29 0.01642 0.58465 333. BD*( 1) C 28 - H 31 0.01228 0.47548 334. BD*( 1) C 29 - H 30 0.01567 0.49373 ------------------------------- Total Lewis 141.74143 ( 97.0832%) Valence non-Lewis 3.94621 ( 2.7029%) Rydberg non-Lewis 0.31236 ( 0.2139%) ------------------------------- Total unit 1 146.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C18H15O1P1\AVANAARTSEN\12-Apr -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\C18H15OP\\0,1\P\C,1,1.83120111\C,2,1.404903799,1,118.9209161\C,3 ,1.393738405,2,120.4874348,1,-175.0458091,0\C,4,1.397075378,3,120.0451 82,2,0.18049137,0\C,5,1.395267527,4,119.9111809,3,0.19563024,0\C,2,1.4 02276947,3,119.0201878,4,-0.56730341,0\H,7,1.08558914,2,119.9736585,3, -179.4574927,0\H,6,1.086714939,5,120.1349726,4,179.7611392,0\H,5,1.086 816405,4,120.0265012,3,-179.9417333,0\H,4,1.086667844,3,119.8207015,2, -179.8679689,0\H,3,1.086487731,2,119.8698136,7,179.454684,0\C,1,1.8336 96259,2,106.3397852,3,-162.7283139,0\C,13,1.402967122,1,123.9062265,2, 61.40464892,0\C,14,1.394297439,13,120.244973,1,179.252193,0\C,15,1.397 685229,14,120.0500231,13,-0.13309161,0\C,16,1.395375698,15,119.9901072 ,14,-0.08633268,0\C,17,1.396250245,16,120.0739128,15,0.10651688,0\H,18 ,1.085894282,17,121.038205,16,-179.5016291,0\H,17,1.086745978,16,120.1 199495,15,-179.7624022,0\H,16,1.08688922,17,120.0822185,18,179.8978504 ,0\H,15,1.08678688,16,120.1080813,17,179.7123534,0\H,14,1.086551196,15 ,119.3917209,16,179.5533743,0\C,1,1.831965452,2,105.3755948,3,-50.0020 5479,0\C,24,1.403005123,1,123.8592449,2,-36.28813606,0\C,25,1.39524925 ,24,120.2641899,1,-177.9979469,0\C,26,1.39677749,25,120.0513341,24,-0. 24393905,0\C,27,1.396146443,26,119.9794346,25,-0.29092692,0\C,24,1.402 139849,25,119.3520066,26,0.69217473,0\H,29,1.086011171,24,118.9054447, 25,178.5366003,0\H,28,1.086729448,29,119.8161378,24,179.8098894,0\H,27 ,1.086863861,26,119.9571872,25,-179.8440353,0\H,26,1.086813807,25,119. 8289849,24,-179.7841694,0\H,25,1.086760777,26,119.4661171,27,178.45029 95,0\O,1,1.504484986,2,114.8467281,3,73.69970395,0\\Version=ES64L-G16R evB.01\State=1-A\HF=-1111.5504062\RMSD=5.109e-09\Dipole=-0.4088413,1.4 485341,0.6688929\Quadrupole=5.1361126,-8.0531181,2.9170055,4.2151084,1 .0122499,-2.1717737\PG=C01 [X(C18H15O1P1)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 9 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 9 minutes 21.0 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:49:42 2019.