Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265154/Gau-8170.inp" -scrdir="/scratch/webmo-13362/265154/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8171. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------------------- R-Benzoin (Conformer 1) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 1 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.53205 B2 1.48426 B3 1.40345 B4 1.39195 B5 1.39828 B6 1.39668 B7 1.40313 B8 1.08521 B9 1.08718 B10 1.08743 B11 1.08722 B12 1.08642 B13 1.23702 B14 1.51545 B15 1.40089 B16 1.39423 B17 1.39802 B18 1.39619 B19 1.39661 B20 1.0895 B21 1.08752 B22 1.08729 B23 1.08749 B24 1.08861 B25 1.4147 B26 0.98156 B27 1.09918 A1 121.05224 A2 117.755 A3 120.0752 A4 120.10904 A5 119.91603 A6 119.79533 A7 120.71274 A8 119.67275 A9 120.07413 A10 120.02867 A11 121.28334 A12 121.37105 A13 108.76096 A14 119.38674 A15 120.22676 A16 120.14368 A17 119.85257 A18 119.96112 A19 120.0007 A20 120.11917 A21 120.06886 A22 119.82979 A23 119.66219 A24 109.28668 A25 104.37864 A26 109.39176 D1 177.41472 D2 -178.78321 D3 0.36508 D4 -0.37453 D5 -0.46243 D6 178.50501 D7 179.59705 D8 179.98677 D9 179.98824 D10 -179.82956 D11 -4.20081 D12 70.62933 D13 52.24682 D14 177.8722 D15 -0.50743 D16 -0.14432 D17 0.06109 D18 -178.77313 D19 -179.13993 D20 179.95797 D21 179.711 D22 -1.97184 D23 -167.61801 D24 -12.61138 D25 -48.99742 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532052 3 6 0 1.271564 0.000000 2.297664 4 6 0 1.191496 0.056021 3.697709 5 6 0 2.354283 0.084122 4.462338 6 6 0 3.605157 0.064330 3.837756 7 6 0 3.687304 0.008376 2.444620 8 6 0 2.526979 -0.017752 1.671257 9 1 0 2.606518 -0.085229 0.591075 10 1 0 4.659168 -0.012073 1.957759 11 1 0 4.513193 0.086519 4.435650 12 1 0 2.288204 0.127471 5.546686 13 1 0 0.209855 0.073453 4.162885 14 8 0 -1.096272 -0.029777 2.104355 15 6 0 0.475937 -1.353707 -0.487401 16 6 0 -0.138919 -2.514613 -0.000852 17 6 0 0.254876 -3.766947 -0.470383 18 6 0 1.258879 -3.870140 -1.437744 19 6 0 1.865375 -2.715402 -1.935837 20 6 0 1.469006 -1.461288 -1.466139 21 1 0 1.927744 -0.558829 -1.868812 22 1 0 2.637025 -2.789853 -2.698544 23 1 0 1.565510 -4.847429 -1.802551 24 1 0 -0.223544 -4.664197 -0.084775 25 1 0 -0.928264 -2.434266 0.744508 26 8 0 -1.304248 0.286328 -0.467270 27 1 0 -1.872826 0.198608 0.328023 28 1 0 0.680254 0.782472 -0.364956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532052 0.000000 3 C 2.626049 1.484263 0.000000 4 C 3.885338 2.472422 1.403452 0.000000 5 C 5.046007 3.759827 2.421811 1.391949 0.000000 6 C 5.265897 4.279903 2.796726 2.417735 1.398277 7 C 4.424076 3.798561 2.420220 2.793128 2.419477 8 C 3.029692 2.530872 1.403127 2.428058 2.798274 9 H 2.674054 2.772478 2.168366 3.416638 3.883166 10 H 5.053792 4.678591 3.404635 3.880311 3.405093 11 H 6.328616 5.367241 3.884150 3.402816 2.159076 12 H 6.001487 4.622706 3.406750 2.150950 1.087224 13 H 4.168818 2.640211 2.147480 1.086421 2.165261 14 O 2.372975 1.237025 2.375901 2.789269 4.180836 15 C 1.515453 2.477343 3.197207 4.473757 5.485932 16 C 2.518447 2.948282 3.687264 4.696543 5.734940 17 C 3.804748 4.273710 4.783892 5.732829 6.600755 18 C 4.316233 5.038099 5.378793 6.464686 7.186589 19 C 3.821060 4.783230 5.064440 6.314408 7.000929 20 C 2.538288 3.644516 4.042346 5.389302 6.190222 21 H 2.742434 3.948970 4.254690 5.648563 6.377992 22 H 4.692475 5.712717 5.883015 7.148470 7.721264 23 H 5.403479 6.088347 6.355764 7.378115 8.011941 24 H 4.670320 4.941541 5.446659 6.212083 7.061725 25 H 2.709542 2.721682 3.630040 4.406394 5.562343 26 O 1.414704 2.404232 3.789677 4.860949 6.142212 27 H 1.911681 2.235310 3.715659 4.556883 5.913892 28 H 1.099182 2.161863 2.837509 4.158648 5.156824 6 7 8 9 10 6 C 0.000000 7 C 1.396678 0.000000 8 C 2.421348 1.394679 0.000000 9 H 3.400087 2.147671 1.085207 0.000000 10 H 2.156656 1.087184 2.151359 2.467094 0.000000 11 H 1.087428 2.156942 3.405553 4.294842 2.484144 12 H 2.158424 3.405067 3.885493 4.970377 4.303642 13 H 3.410845 3.879346 3.403761 4.304300 4.966515 14 O 5.011683 4.795815 3.649064 4.000468 5.757334 15 C 5.523570 4.556852 3.263641 2.703982 5.027744 16 C 5.950123 5.194785 4.017122 3.713449 5.755041 17 C 6.668068 5.876382 4.879091 4.495771 6.276363 18 C 6.986843 6.001074 5.110270 4.500865 6.162474 19 C 6.639889 5.470539 4.552599 3.721879 5.502123 20 C 5.917935 4.730201 3.611974 2.723894 4.899024 21 H 5.980549 4.692917 3.630969 2.595394 4.733103 22 H 7.197699 5.948555 5.176081 4.258816 5.786733 23 H 7.752329 6.791120 6.026404 5.430625 6.862311 24 H 7.239072 6.597387 5.677893 5.425216 7.046636 25 H 6.030180 5.491845 4.317072 4.246904 6.209540 26 O 6.533359 5.785495 4.398188 4.068444 6.444543 27 H 6.507270 5.952413 4.605363 4.496030 6.735531 28 H 5.170452 4.187516 2.863025 2.318920 4.675261 11 12 13 14 15 11 H 0.000000 12 H 2.487299 0.000000 13 H 4.311993 2.497470 0.000000 14 O 6.075735 4.830015 2.440116 0.000000 15 C 6.527642 6.472125 4.871626 3.307844 0.000000 16 C 6.934737 6.606565 4.914919 3.394530 1.400886 17 C 7.553252 7.450236 6.018128 4.735116 2.423404 18 C 7.793745 8.113117 6.929604 5.730758 2.801532 19 C 7.446982 8.015539 6.907450 5.683933 2.425432 20 C 6.818643 7.237054 5.968819 4.623669 1.398460 21 H 6.844506 7.455907 6.303355 5.021019 2.155892 22 H 7.917717 8.753072 7.821054 6.680073 3.409102 23 H 8.482207 8.904111 7.851071 6.749724 3.888815 24 H 8.089513 7.809117 6.377756 5.199211 3.407451 25 H 7.041899 6.322110 4.389678 2.767486 2.158005 26 O 7.610595 7.007039 4.876080 2.599314 2.420574 27 H 7.593840 6.674854 4.365706 1.952064 2.931090 28 H 6.182361 6.161334 4.607096 3.148539 2.149418 16 17 18 19 20 16 C 0.000000 17 C 1.394229 0.000000 18 C 2.419908 1.398019 0.000000 19 C 2.793149 2.418059 1.396193 0.000000 20 C 2.417020 2.789571 2.418166 1.396612 0.000000 21 H 3.403742 3.878932 3.405581 2.158516 1.089503 22 H 3.880615 3.405004 2.157759 1.087524 2.155963 23 H 3.404884 2.158675 1.087291 2.157133 3.404180 24 H 2.152885 1.087491 2.158386 3.404088 3.877051 25 H 1.088615 2.156808 3.406986 3.881715 3.403021 26 O 3.069333 4.342800 4.978721 4.605820 3.426783 27 H 3.236690 4.570580 5.429569 5.252682 4.140304 28 H 3.416780 4.570479 4.809623 4.013390 2.620914 21 22 23 24 25 21 H 0.000000 22 H 2.483748 0.000000 23 H 4.304381 2.486879 0.000000 24 H 4.966374 4.304394 2.486975 0.000000 25 H 4.301568 4.969139 4.304623 2.481317 0.000000 26 O 3.622759 5.474953 6.031082 5.081527 3.001899 27 H 4.454675 6.199175 6.467148 5.151447 2.828017 28 H 2.370000 4.694262 5.877597 5.528250 3.763728 26 27 28 26 O 0.000000 27 H 0.981564 0.000000 28 H 2.048140 2.709122 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675947 1.269947 -0.927814 2 6 0 0.586974 1.395930 -0.069710 3 6 0 1.606413 0.317430 -0.044819 4 6 0 2.762768 0.528686 0.721921 5 6 0 3.761572 -0.440083 0.759316 6 6 0 3.619276 -1.622895 0.027273 7 6 0 2.469283 -1.835420 -0.736309 8 6 0 1.464971 -0.868725 -0.780887 9 1 0 0.566667 -1.058162 -1.359538 10 1 0 2.354995 -2.756730 -1.302079 11 1 0 4.400019 -2.379249 0.056728 12 1 0 4.655919 -0.272831 1.354485 13 1 0 2.854756 1.455683 1.280960 14 8 0 0.709761 2.414202 0.621865 15 6 0 -1.577653 0.216598 -0.316275 16 6 0 -1.917712 0.305986 1.039767 17 6 0 -2.781451 -0.628272 1.609848 18 6 0 -3.321458 -1.653765 0.828046 19 6 0 -2.996408 -1.739268 -0.527087 20 6 0 -2.132469 -0.801916 -1.097619 21 1 0 -1.894138 -0.856146 -2.159351 22 1 0 -3.424969 -2.526912 -1.142442 23 1 0 -3.994383 -2.382097 1.274035 24 1 0 -3.037377 -0.555521 2.664289 25 1 0 -1.506045 1.110640 1.646516 26 8 0 -1.322950 2.526273 -0.994290 27 1 0 -0.882814 3.064098 -0.301115 28 1 0 -0.396071 0.968024 -1.946987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8286482 0.3845143 0.3146895 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 0.3047524880D+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 **** 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 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 **** 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 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 **** 14 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 **** 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 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 **** 20 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 **** 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 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 **** 25 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 **** 26 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 **** 27 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 **** 28 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 **** There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.5494065227 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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(RHF) = -686.862661670 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10058994D+02 Disk-based method using OVN memory for 40 occupieds at a time. Estimated scratch disk usage= 648916736 words. Actual scratch disk usage= 630362880 words. GetIJB would need an additional 10656385 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 1 to 40 NPSUse= 9 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1058538746D+00 E2= -0.2898577505D+00 alpha-beta T2 = 0.5401632949D+00 E2= -0.1551764510D+01 beta-beta T2 = 0.1058538746D+00 E2= -0.2898577505D+00 ANorm= 0.1323582655D+01 E2 = -0.2131480011D+01 EUMP2 = -0.68899414168058D+03 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57056 -20.55522 -11.35057 -11.30062 -11.26187 Alpha occ. eigenvalues -- -11.25993 -11.25735 -11.25531 -11.25120 -11.24949 Alpha occ. eigenvalues -- -11.24800 -11.24383 -11.24254 -11.24166 -11.24067 Alpha occ. eigenvalues -- -11.23947 -1.40266 -1.34564 -1.16868 -1.15549 Alpha occ. eigenvalues -- -1.06437 -1.03513 -1.02881 -1.01707 -0.95370 Alpha occ. eigenvalues -- -0.86909 -0.84049 -0.83300 -0.81030 -0.76540 Alpha occ. eigenvalues -- -0.73037 -0.70540 -0.69172 -0.66061 -0.65454 Alpha occ. eigenvalues -- -0.63816 -0.62718 -0.62070 -0.60351 -0.60153 Alpha occ. eigenvalues -- -0.58916 -0.57719 -0.54970 -0.53465 -0.51988 Alpha occ. eigenvalues -- -0.51400 -0.50772 -0.49940 -0.49882 -0.49269 Alpha occ. eigenvalues -- -0.44828 -0.42944 -0.35391 -0.34768 -0.33768 Alpha occ. eigenvalues -- -0.32986 Alpha virt. eigenvalues -- 0.07019 0.12549 0.13464 0.13827 0.20126 Alpha virt. eigenvalues -- 0.22813 0.23741 0.25829 0.27846 0.28717 Alpha virt. eigenvalues -- 0.29879 0.30514 0.30863 0.32657 0.33214 Alpha virt. eigenvalues -- 0.34077 0.35081 0.35514 0.36177 0.40730 Alpha virt. eigenvalues -- 0.43396 0.43491 0.44320 0.46481 0.46939 Alpha virt. eigenvalues -- 0.47131 0.49749 0.50894 0.51835 0.53492 Alpha virt. eigenvalues -- 0.55014 0.59725 0.65270 0.69524 0.71243 Alpha virt. eigenvalues -- 0.72162 0.73114 0.74250 0.75408 0.76145 Alpha virt. eigenvalues -- 0.76619 0.77713 0.78647 0.79397 0.80318 Alpha virt. eigenvalues -- 0.80612 0.81448 0.82157 0.82483 0.82717 Alpha virt. eigenvalues -- 0.83231 0.83402 0.83758 0.86466 0.87237 Alpha virt. eigenvalues -- 0.87373 0.88831 0.90551 0.91380 0.93700 Alpha virt. eigenvalues -- 0.95105 0.97800 0.99990 1.01877 1.03488 Alpha virt. eigenvalues -- 1.05555 1.06964 1.08399 1.08644 1.09346 Alpha virt. eigenvalues -- 1.09955 1.10412 1.11095 1.11802 1.12611 Alpha virt. eigenvalues -- 1.12913 1.15383 1.15974 1.16630 1.18845 Alpha virt. eigenvalues -- 1.19657 1.20181 1.21617 1.22567 1.24450 Alpha virt. eigenvalues -- 1.27498 1.28181 1.28997 1.31375 1.32050 Alpha virt. eigenvalues -- 1.34498 1.35197 1.37883 1.38537 1.40449 Alpha virt. eigenvalues -- 1.41159 1.43157 1.44899 1.45781 1.48618 Alpha virt. eigenvalues -- 1.50354 1.53918 1.54833 1.58133 1.60914 Alpha virt. eigenvalues -- 1.62633 1.65006 1.67177 1.68613 1.69927 Alpha virt. eigenvalues -- 1.70699 1.71581 1.73293 1.74418 1.75433 Alpha virt. eigenvalues -- 1.75830 1.77166 1.78278 1.78723 1.81738 Alpha virt. eigenvalues -- 1.87119 1.91599 1.98829 2.01394 2.04411 Alpha virt. eigenvalues -- 2.05273 2.06833 2.08328 2.10031 2.11490 Alpha virt. eigenvalues -- 2.14694 2.14974 2.16360 2.18002 2.20754 Alpha virt. eigenvalues -- 2.22269 2.25224 2.25621 2.27950 2.29736 Alpha virt. eigenvalues -- 2.30201 2.32724 2.36471 2.37396 2.38588 Alpha virt. eigenvalues -- 2.39318 2.43726 2.44181 2.44594 2.45432 Alpha virt. eigenvalues -- 2.46451 2.47008 2.48351 2.50235 2.53642 Alpha virt. eigenvalues -- 2.58262 2.59470 2.61397 2.62099 2.63487 Alpha virt. eigenvalues -- 2.64814 2.66344 2.69433 2.71981 2.76878 Alpha virt. eigenvalues -- 2.82302 2.86834 2.88108 2.90155 2.92276 Alpha virt. eigenvalues -- 2.92652 2.94050 2.95153 2.98897 3.01221 Alpha virt. eigenvalues -- 3.01779 3.06929 3.08727 3.09015 3.10057 Alpha virt. eigenvalues -- 3.10481 3.11433 3.14515 3.20567 3.25249 Alpha virt. eigenvalues -- 3.29844 3.34129 3.36965 3.44329 3.53753 Alpha virt. eigenvalues -- 3.77977 3.78637 4.28271 4.47367 4.49772 Alpha virt. eigenvalues -- 4.51522 4.52626 4.54529 4.56521 4.60636 Alpha virt. eigenvalues -- 4.72993 4.75166 4.77542 4.81268 4.85002 Alpha virt. eigenvalues -- 4.99588 5.13283 5.14950 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.57056 -20.55522 -11.35057 -11.30062 -11.26187 1 1 C 1S -0.00002 -0.00005 0.00611 0.99611 0.00009 2 2S -0.00004 0.00011 0.00081 0.02876 0.00006 3 2PX -0.00004 -0.00019 0.00011 -0.00013 -0.00001 4 2PY -0.00002 0.00032 0.00004 0.00045 0.00001 5 2PZ -0.00004 -0.00005 0.00021 0.00044 -0.00001 6 3S 0.00042 0.00132 -0.00010 -0.02369 -0.00068 7 3PX -0.00027 0.00034 0.00330 -0.00042 -0.00019 8 3PY 0.00006 -0.00006 -0.00121 0.00037 0.00021 9 3PZ 0.00019 0.00067 -0.00195 -0.00410 -0.00002 10 4XX -0.00003 -0.00004 -0.00023 -0.00126 -0.00001 11 4YY -0.00002 -0.00001 -0.00018 -0.00112 -0.00002 12 4ZZ -0.00006 -0.00010 -0.00011 -0.00110 0.00001 13 4XY -0.00004 -0.00003 -0.00014 -0.00012 0.00001 14 4XZ -0.00002 0.00002 -0.00020 -0.00005 0.00000 15 4YZ -0.00003 -0.00001 -0.00003 0.00005 0.00002 16 2 C 1S -0.00001 0.00001 0.99595 -0.00628 -0.00049 17 2S 0.00044 0.00010 0.02708 -0.00003 -0.00013 18 2PX 0.00002 0.00005 -0.00005 -0.00008 -0.00001 19 2PY 0.00002 -0.00002 0.00030 -0.00022 0.00001 20 2PZ 0.00001 0.00002 0.00038 -0.00007 0.00002 21 3S -0.00007 -0.00096 -0.01085 0.00365 0.00073 22 3PX -0.00003 0.00029 0.00002 -0.00541 -0.00001 23 3PY -0.00065 0.00056 0.00687 0.00048 -0.00070 24 3PZ -0.00038 0.00044 0.00366 -0.00297 -0.00049 25 4XX -0.00008 -0.00008 -0.00142 -0.00020 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0.00000 0.00000 0.00000 258 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 259 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 260 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 261 27 H 1S -0.00101 0.01639 0.01624 0.02346 0.03990 262 2S 0.00075 -0.00993 0.00179 0.00588 0.00714 263 28 H 1S 0.00000 -0.00005 -0.00006 -0.00004 -0.00011 264 2S 0.00008 -0.00127 -0.00155 -0.00020 -0.00266 251 252 253 254 255 251 3S 0.62386 252 3PX 0.00000 0.41734 253 3PY 0.00000 0.00000 0.24663 254 3PZ 0.00000 0.00000 0.00000 0.39939 255 4XX -0.00044 0.00000 0.00000 0.00000 0.00196 256 4YY 0.00882 0.00000 0.00000 0.00000 -0.00005 257 4ZZ 0.00391 0.00000 0.00000 0.00000 -0.00025 258 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 259 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 260 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 261 27 H 1S 0.01776 0.02522 0.03031 0.05864 0.00136 262 2S -0.02818 0.00467 0.01135 0.01623 0.00034 263 28 H 1S -0.00166 -0.00166 -0.00045 -0.00348 -0.00001 264 2S -0.00646 -0.00720 0.00107 -0.01278 -0.00035 256 257 258 259 260 256 4YY 0.00109 257 4ZZ -0.00006 0.00242 258 4XY 0.00000 0.00000 0.00204 259 4XZ 0.00000 0.00000 0.00000 0.00234 260 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 261 27 H 1S -0.00107 0.00515 0.00160 0.00365 0.00275 262 2S -0.00108 0.00213 0.00015 0.00018 0.00019 263 28 H 1S 0.00003 0.00002 0.00001 0.00000 0.00005 264 2S 0.00003 0.00061 -0.00004 -0.00002 0.00012 261 262 263 264 261 27 H 1S 0.16889 262 2S 0.03592 0.03626 263 28 H 1S 0.00000 0.00058 0.21231 264 2S 0.00056 0.00312 0.09700 0.12346 Gross orbital populations: 1 1 1 C 1S 1.99725 2 2S 0.63956 3 2PX 0.65755 4 2PY 0.60143 5 2PZ 0.71128 6 3S 0.51303 7 3PX 0.18799 8 3PY 0.16563 9 3PZ 0.32285 10 4XX 0.01205 11 4YY 0.02175 12 4ZZ 0.02018 13 4XY 0.02007 14 4XZ 0.01438 15 4YZ 0.01510 16 2 C 1S 1.99720 17 2S 0.70083 18 2PX 0.65457 19 2PY 0.65466 20 2PZ 0.52646 21 3S 0.38691 22 3PX 0.18756 23 3PY 0.10949 24 3PZ 0.18091 25 4XX 0.00873 26 4YY 0.02712 27 4ZZ 0.00177 28 4XY 0.02674 29 4XZ 0.01682 30 4YZ 0.01829 31 3 C 1S 1.99661 32 2S 0.66608 33 2PX 0.69025 34 2PY 0.69724 35 2PZ 0.63589 36 3S 0.46077 37 3PX 0.25735 38 3PY 0.26556 39 3PZ 0.37353 40 4XX 0.01275 41 4YY 0.01499 42 4ZZ -0.00149 43 4XY 0.01431 44 4XZ 0.00715 45 4YZ 0.00771 46 4 C 1S 1.99668 47 2S 0.67706 48 2PX 0.69518 49 2PY 0.70384 50 2PZ 0.58110 51 3S 0.48110 52 3PX 0.22513 53 3PY 0.35847 54 3PZ 0.38795 55 4XX 0.01287 56 4YY 0.02145 57 4ZZ -0.00275 58 4XY 0.01039 59 4XZ 0.00850 60 4YZ 0.00914 61 5 C 1S 1.99663 62 2S 0.66761 63 2PX 0.69137 64 2PY 0.70217 65 2PZ 0.60308 66 3S 0.49616 67 3PX 0.36215 68 3PY 0.22196 69 3PZ 0.41500 70 4XX 0.01917 71 4YY 0.01340 72 4ZZ -0.00220 73 4XY 0.01095 74 4XZ 0.00925 75 4YZ 0.00803 76 6 C 1S 1.99667 77 2S 0.67534 78 2PX 0.69072 79 2PY 0.69509 80 2PZ 0.59077 81 3S 0.49210 82 3PX 0.32036 83 3PY 0.31402 84 3PZ 0.34211 85 4XX 0.01697 86 4YY 0.01713 87 4ZZ -0.00345 88 4XY 0.01450 89 4XZ 0.00704 90 4YZ 0.00721 91 7 C 1S 1.99662 92 2S 0.66745 93 2PX 0.69993 94 2PY 0.69157 95 2PZ 0.60521 96 3S 0.49643 97 3PX 0.22649 98 3PY 0.36384 99 3PZ 0.41392 100 4XX 0.01295 101 4YY 0.02012 102 4ZZ -0.00239 103 4XY 0.01086 104 4XZ 0.00786 105 4YZ 0.00917 106 8 C 1S 1.99667 107 2S 0.67527 108 2PX 0.69625 109 2PY 0.70278 110 2PZ 0.58267 111 3S 0.46553 112 3PX 0.36429 113 3PY 0.23704 114 3PZ 0.40225 115 4XX 0.01993 116 4YY 0.01418 117 4ZZ -0.00289 118 4XY 0.01058 119 4XZ 0.00941 120 4YZ 0.00861 121 9 H 1S 0.52316 122 2S 0.24612 123 10 H 1S 0.52302 124 2S 0.26526 125 11 H 1S 0.52343 126 2S 0.26083 127 12 H 1S 0.52282 128 2S 0.26396 129 13 H 1S 0.51601 130 2S 0.22792 131 14 O 1S 1.99557 132 2S 0.90360 133 2PX 1.04392 134 2PY 0.90334 135 2PZ 0.87680 136 3S 1.01269 137 3PX 0.71288 138 3PY 0.53758 139 3PZ 0.59301 140 4XX 0.00118 141 4YY 0.01095 142 4ZZ 0.00478 143 4XY 0.00574 144 4XZ 0.00234 145 4YZ 0.00935 146 15 C 1S 1.99681 147 2S 0.67045 148 2PX 0.59584 149 2PY 0.66354 150 2PZ 0.73283 151 3S 0.43570 152 3PX 0.38035 153 3PY 0.26496 154 3PZ 0.19106 155 4XX -0.00309 156 4YY 0.00737 157 4ZZ 0.02008 158 4XY 0.00834 159 4XZ 0.01034 160 4YZ 0.01259 161 16 C 1S 1.99664 162 2S 0.67000 163 2PX 0.60479 164 2PY 0.66143 165 2PZ 0.72626 166 3S 0.47638 167 3PX 0.37401 168 3PY 0.38624 169 3PZ 0.25266 170 4XX -0.00205 171 4YY 0.01175 172 4ZZ 0.02027 173 4XY 0.00709 174 4XZ 0.00916 175 4YZ 0.01293 176 17 C 1S 1.99665 177 2S 0.67040 178 2PX 0.60283 179 2PY 0.66752 180 2PZ 0.71725 181 3S 0.49227 182 3PX 0.36037 183 3PY 0.27032 184 3PZ 0.35994 185 4XX -0.00294 186 4YY 0.00751 187 4ZZ 0.02943 188 4XY 0.00739 189 4XZ 0.00772 190 4YZ 0.00988 191 18 C 1S 1.99664 192 2S 0.66971 193 2PX 0.59723 194 2PY 0.65919 195 2PZ 0.73128 196 3S 0.49196 197 3PX 0.42297 198 3PY 0.35619 199 3PZ 0.21655 200 4XX -0.00130 201 4YY 0.01025 202 4ZZ 0.01961 203 4XY 0.00830 204 4XZ 0.00982 205 4YZ 0.01209 206 19 C 1S 1.99664 207 2S 0.66966 208 2PX 0.60248 209 2PY 0.65564 210 2PZ 0.73014 211 3S 0.49174 212 3PX 0.37942 213 3PY 0.37193 214 3PZ 0.24270 215 4XX -0.00250 216 4YY 0.01068 217 4ZZ 0.02093 218 4XY 0.00698 219 4XZ 0.00948 220 4YZ 0.01330 221 20 C 1S 1.99669 222 2S 0.66867 223 2PX 0.60963 224 2PY 0.67098 225 2PZ 0.71007 226 3S 0.48512 227 3PX 0.36995 228 3PY 0.28818 229 3PZ 0.36735 230 4XX -0.00252 231 4YY 0.00731 232 4ZZ 0.02913 233 4XY 0.00733 234 4XZ 0.00774 235 4YZ 0.00963 236 21 H 1S 0.52379 237 2S 0.27274 238 22 H 1S 0.52395 239 2S 0.27081 240 23 H 1S 0.52406 241 2S 0.27057 242 24 H 1S 0.52381 243 2S 0.26829 244 25 H 1S 0.52088 245 2S 0.25034 246 26 O 1S 1.99540 247 2S 0.89696 248 2PX 1.03895 249 2PY 0.81957 250 2PZ 1.02505 251 3S 0.94935 252 3PX 0.72452 253 3PY 0.53530 254 3PZ 0.70874 255 4XX 0.00623 256 4YY 0.02205 257 4ZZ 0.01498 258 4XY 0.00999 259 4XZ 0.00666 260 4YZ 0.00625 261 27 H 1S 0.43532 262 2S 0.08543 263 28 H 1S 0.52962 264 2S 0.28098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850287 0.355686 -0.094883 0.004537 0.000004 -0.000010 2 C 0.355686 4.515795 0.324608 -0.033512 0.002860 -0.000131 3 C -0.094883 0.324608 5.030496 0.529118 -0.042732 -0.029193 4 C 0.004537 -0.033512 0.529118 4.906005 0.530221 -0.042037 5 C 0.000004 0.002860 -0.042732 0.530221 4.932446 0.538973 6 C -0.000010 -0.000131 -0.029193 -0.042037 0.538973 4.878749 7 C -0.000033 0.002881 -0.034103 -0.033413 -0.042168 0.547057 8 C -0.000959 -0.028881 0.529611 -0.047300 -0.033788 -0.043856 9 H 0.000720 -0.003234 -0.030397 0.002439 0.000067 0.002273 10 H 0.000002 -0.000070 0.001604 0.000238 0.002316 -0.028587 11 H 0.000000 0.000004 0.000202 0.002194 -0.029088 0.380975 12 H 0.000001 -0.000078 0.001962 -0.028259 0.382654 -0.029730 13 H 0.000237 -0.004318 -0.025760 0.375138 -0.027708 0.002098 14 O -0.063648 0.509218 -0.079898 0.001402 0.000676 -0.000007 15 C 0.272186 -0.046482 0.008467 -0.000170 -0.000010 0.000005 16 C -0.038358 -0.007983 0.000670 -0.000148 0.000001 0.000001 17 C 0.002371 0.000123 -0.000126 -0.000005 0.000000 0.000000 18 C 0.000033 0.000014 0.000010 0.000000 0.000000 0.000000 19 C 0.003114 -0.000127 -0.000013 0.000000 0.000000 0.000000 20 C -0.034522 0.001216 0.000268 0.000013 -0.000001 0.000002 21 H -0.002744 0.000071 0.000035 0.000000 0.000000 0.000000 22 H -0.000089 0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000090 -0.000007 -0.000001 0.000000 0.000000 0.000000 25 H -0.002104 0.002925 0.000028 -0.000017 0.000000 0.000000 26 O 0.259135 -0.031977 0.003563 -0.000024 0.000000 0.000000 27 H -0.036428 -0.013483 0.002045 -0.000068 -0.000001 0.000000 28 H 0.425641 -0.047048 0.003133 -0.000243 -0.000010 0.000002 7 8 9 10 11 12 1 C -0.000033 -0.000959 0.000720 0.000002 0.000000 0.000001 2 C 0.002881 -0.028881 -0.003234 -0.000070 0.000004 -0.000078 3 C -0.034103 0.529611 -0.030397 0.001604 0.000202 0.001962 4 C -0.033413 -0.047300 0.002439 0.000238 0.002194 -0.028259 5 C -0.042168 -0.033788 0.000067 0.002316 -0.029088 0.382654 6 C 0.547057 -0.043856 0.002273 -0.028587 0.380975 -0.029730 7 C 4.907930 0.540600 -0.024712 0.382707 -0.029067 0.002379 8 C 0.540600 4.928844 0.370299 -0.028662 0.002518 0.000183 9 H -0.024712 0.370299 0.445887 -0.001064 -0.000096 0.000009 10 H 0.382707 -0.028662 -0.001064 0.461212 -0.001319 -0.000098 11 H -0.029067 0.002518 -0.000096 -0.001319 0.459347 -0.001329 12 H 0.002379 0.000183 0.000009 -0.000098 -0.001329 0.460130 13 H 0.000024 0.002619 -0.000088 0.000009 -0.000084 -0.001046 14 O -0.000044 0.002302 0.000021 0.000000 0.000000 0.000000 15 C -0.000048 -0.005147 0.001680 -0.000004 0.000000 0.000000 16 C 0.000007 -0.000055 -0.000087 0.000000 0.000000 0.000000 17 C 0.000001 -0.000012 -0.000091 0.000000 0.000000 0.000000 18 C 0.000000 0.000040 -0.000032 0.000000 0.000000 0.000000 19 C -0.000002 -0.000170 0.000212 0.000000 0.000000 0.000000 20 C 0.000021 -0.004422 0.005076 -0.000008 0.000000 0.000000 21 H -0.000005 -0.000199 0.000369 0.000000 0.000000 0.000000 22 H 0.000000 -0.000002 0.000003 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000002 -0.000068 -0.000004 0.000000 0.000000 0.000000 26 O -0.000001 -0.000065 0.000047 0.000000 0.000000 0.000000 27 H 0.000000 -0.000059 -0.000004 0.000000 0.000000 0.000000 28 H 0.000025 -0.000798 -0.000013 -0.000002 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000237 -0.063648 0.272186 -0.038358 0.002371 0.000033 2 C -0.004318 0.509218 -0.046482 -0.007983 0.000123 0.000014 3 C -0.025760 -0.079898 0.008467 0.000670 -0.000126 0.000010 4 C 0.375138 0.001402 -0.000170 -0.000148 -0.000005 0.000000 5 C -0.027708 0.000676 -0.000010 0.000001 0.000000 0.000000 6 C 0.002098 -0.000007 0.000005 0.000001 0.000000 0.000000 7 C 0.000024 -0.000044 -0.000048 0.000007 0.000001 0.000000 8 C 0.002619 0.002302 -0.005147 -0.000055 -0.000012 0.000040 9 H -0.000088 0.000021 0.001680 -0.000087 -0.000091 -0.000032 10 H 0.000009 0.000000 -0.000004 0.000000 0.000000 0.000000 11 H -0.000084 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001046 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.414411 0.008426 -0.000010 -0.000005 0.000000 0.000000 14 O 0.008426 8.219412 -0.006568 0.001232 0.000115 0.000000 15 C -0.000010 -0.006568 4.998160 0.515510 -0.038340 -0.032529 16 C -0.000005 0.001232 0.515510 4.957325 0.536215 -0.043901 17 C 0.000000 0.000115 -0.038340 0.536215 4.896489 0.545167 18 C 0.000000 0.000000 -0.032529 -0.043901 0.545167 4.896433 19 C 0.000000 0.000001 -0.038176 -0.035686 -0.040584 0.550139 20 C 0.000000 -0.000069 0.567395 -0.041184 -0.037095 -0.042342 21 H 0.000000 -0.000001 -0.034237 0.002546 0.000102 0.002385 22 H 0.000000 0.000000 0.002297 0.000180 0.002407 -0.029504 23 H 0.000000 0.000000 0.000177 0.002564 -0.029820 0.381998 24 H 0.000000 0.000000 0.001933 -0.029501 0.382149 -0.029510 25 H 0.000004 0.004615 -0.033312 0.373952 -0.022988 0.002152 26 O 0.000002 -0.017929 -0.075407 0.007285 0.000359 -0.000010 27 H -0.000009 0.032443 0.001891 0.001141 0.000030 0.000000 28 H -0.000008 0.002041 -0.072091 0.005832 0.000065 -0.000048 19 20 21 22 23 24 1 C 0.003114 -0.034522 -0.002744 -0.000089 0.000005 -0.000090 2 C -0.000127 0.001216 0.000071 0.000001 0.000000 -0.000007 3 C -0.000013 0.000268 0.000035 0.000000 0.000000 -0.000001 4 C 0.000000 0.000013 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 7 C -0.000002 0.000021 -0.000005 0.000000 0.000000 0.000000 8 C -0.000170 -0.004422 -0.000199 -0.000002 0.000000 0.000000 9 H 0.000212 0.005076 0.000369 0.000003 0.000000 0.000000 10 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000001 -0.000069 -0.000001 0.000000 0.000000 0.000000 15 C -0.038176 0.567395 -0.034237 0.002297 0.000177 0.001933 16 C -0.035686 -0.041184 0.002546 0.000180 0.002564 -0.029501 17 C -0.040584 -0.037095 0.000102 0.002407 -0.029820 0.382149 18 C 0.550139 -0.042342 0.002385 -0.029504 0.381998 -0.029510 19 C 4.896631 0.536852 -0.027210 0.381513 -0.030244 0.002440 20 C 0.536852 4.924367 0.380139 -0.029740 0.002521 0.000208 21 H -0.027210 0.380139 0.474817 -0.001406 -0.000102 0.000009 22 H 0.381513 -0.029740 -0.001406 0.470653 -0.001455 -0.000102 23 H -0.030244 0.002521 -0.000102 -0.001455 0.470511 -0.001424 24 H 0.002440 0.000208 0.000009 -0.000102 -0.001424 0.467074 25 H 0.000140 0.002310 -0.000104 0.000009 -0.000097 -0.001082 26 O 0.000024 -0.001235 0.000059 0.000001 0.000000 0.000001 27 H 0.000003 -0.000155 -0.000003 0.000000 0.000000 -0.000001 28 H 0.000377 -0.004354 0.002005 -0.000002 0.000000 0.000002 25 26 27 28 1 C -0.002104 0.259135 -0.036428 0.425641 2 C 0.002925 -0.031977 -0.013483 -0.047048 3 C 0.000028 0.003563 0.002045 0.003133 4 C -0.000017 -0.000024 -0.000068 -0.000243 5 C 0.000000 0.000000 -0.000001 -0.000010 6 C 0.000000 0.000000 0.000000 0.000002 7 C 0.000002 -0.000001 0.000000 0.000025 8 C -0.000068 -0.000065 -0.000059 -0.000798 9 H -0.000004 0.000047 -0.000004 -0.000013 10 H 0.000000 0.000000 0.000000 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000004 0.000002 -0.000009 -0.000008 14 O 0.004615 -0.017929 0.032443 0.002041 15 C -0.033312 -0.075407 0.001891 -0.072091 16 C 0.373952 0.007285 0.001141 0.005832 17 C -0.022988 0.000359 0.000030 0.000065 18 C 0.002152 -0.000010 0.000000 -0.000048 19 C 0.000140 0.000024 0.000003 0.000377 20 C 0.002310 -0.001235 -0.000155 -0.004354 21 H -0.000104 0.000059 -0.000003 0.002005 22 H 0.000009 0.000001 0.000000 -0.000002 23 H -0.000097 0.000000 0.000000 0.000000 24 H -0.001082 0.000001 -0.000001 0.000002 25 H 0.443862 0.000728 0.000194 0.000077 26 O 0.000728 8.401525 0.251955 -0.038031 27 H 0.000194 0.251955 0.276991 0.004267 28 H 0.000077 -0.038031 0.004267 0.529773 Mulliken charges: 1 1 C 0.099912 2 C 0.501927 3 C -0.098716 4 C -0.166111 5 C -0.214714 6 C -0.176585 7 C -0.220038 8 C -0.182572 9 H 0.230720 10 H 0.211727 11 H 0.215742 12 H 0.213223 13 H 0.256066 14 O -0.613742 15 C 0.012830 16 C -0.207555 17 C -0.196532 18 C -0.200496 19 C -0.199234 20 C -0.225260 21 H 0.203474 22 H 0.205235 23 H 0.205367 24 H 0.207901 25 H 0.228779 26 O -0.760005 27 H 0.479250 28 H 0.189407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289320 2 C 0.501927 3 C -0.098716 4 C 0.089955 5 C -0.001491 6 C 0.039157 7 C -0.008311 8 C 0.048149 14 O -0.613742 15 C 0.012830 16 C 0.021224 17 C 0.011369 18 C 0.004871 19 C 0.006001 20 C -0.021786 26 O -0.280755 Electronic spatial extent (au): = 3652.3422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7656 Y= -4.0404 Z= 0.0287 Tot= 4.4095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1807 YY= -96.2188 ZZ= -89.4506 XY= 2.8699 XZ= -1.9989 YZ= 4.9419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4360 YY= -5.6021 ZZ= 1.1660 XY= 2.8699 XZ= -1.9989 YZ= 4.9419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.8732 YYY= -9.2579 ZZZ= 1.8390 XYY= 3.8945 XXY= -35.8197 XXZ= 28.6316 XZZ= -11.1545 YZZ= -1.7791 YYZ= -1.8201 XYZ= -4.7757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3067.1293 YYYY= -1201.0855 ZZZZ= -510.0892 XXXY= 13.8042 XXXZ= 52.7789 YYYX= -13.5361 YYYZ= 32.2260 ZZZX= -7.5159 ZZZY= 11.4233 XXYY= -667.0407 XXZZ= -597.8172 YYZZ= -302.8602 XXYZ= 14.9965 YYXZ= -30.2470 ZZXY= 24.2566 N-N= 1.013549406523D+03 E-N=-3.631873512812D+03 KE= 6.852931636876D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.570564 29.148980 2 O -20.555223 29.146445 3 O -11.350568 16.012568 4 O -11.300622 16.012356 5 O -11.261872 16.001263 6 O -11.259930 16.002351 7 O -11.257353 16.000164 8 O -11.255311 16.006738 9 O -11.251195 16.005321 10 O -11.249486 16.006008 11 O -11.248005 16.001867 12 O -11.243828 15.998608 13 O -11.242536 16.002115 14 O -11.241661 15.999892 15 O -11.240675 16.010355 16 O -11.239472 16.011231 17 O -1.402657 2.462556 18 O -1.345638 2.590358 19 O -1.168682 1.472939 20 O -1.155488 1.471424 21 O -1.064372 1.579109 22 O -1.035126 1.602791 23 O -1.028812 1.577043 24 O -1.017068 1.557874 25 O -0.953702 1.661076 26 O -0.869090 1.586284 27 O -0.840489 1.436854 28 O -0.832995 1.398556 29 O -0.810295 1.510462 30 O -0.765400 1.579094 31 O -0.730366 1.257594 32 O -0.705398 1.078604 33 O -0.691723 1.487981 34 O -0.660610 1.582580 35 O -0.654540 1.415209 36 O -0.638158 1.445471 37 O -0.627183 1.541733 38 O -0.620704 1.425563 39 O -0.603506 1.307847 40 O -0.601527 1.240640 41 O -0.589157 1.218116 42 O -0.577194 1.665164 43 O -0.549702 1.438304 44 O -0.534653 1.610876 45 O -0.519882 1.825438 46 O -0.514000 1.532078 47 O -0.507719 1.283434 48 O -0.499395 1.319430 49 O -0.498819 1.290452 50 O -0.492690 1.376264 51 O -0.448277 1.952211 52 O -0.429441 2.106764 53 O -0.353912 1.129147 54 O -0.347682 1.070940 55 O -0.337676 1.045310 56 O -0.329862 1.146753 57 V 0.070190 1.361852 58 V 0.125494 1.187722 59 V 0.134637 1.196194 60 V 0.138269 1.240267 61 V 0.201264 1.374906 62 V 0.228126 0.971491 63 V 0.237411 0.882107 64 V 0.258292 0.918089 65 V 0.278459 1.221112 66 V 0.287171 0.869157 67 V 0.298787 1.001925 68 V 0.305138 0.973155 69 V 0.308631 0.987975 70 V 0.326570 0.970463 71 V 0.332141 1.019840 72 V 0.340770 1.216598 73 V 0.350814 1.128368 74 V 0.355140 1.342764 75 V 0.361767 1.488566 76 V 0.407303 1.729505 77 V 0.433961 1.518597 78 V 0.434915 1.727289 79 V 0.443200 1.586967 80 V 0.464807 1.367879 81 V 0.469389 1.464858 82 V 0.471310 1.326133 83 V 0.497495 1.533040 84 V 0.508940 1.751723 85 V 0.518354 1.587538 86 V 0.534915 1.741875 87 V 0.550139 1.570124 88 V 0.597254 1.955237 89 V 0.652699 1.693145 90 V 0.695240 1.824753 91 V 0.712432 1.922130 92 V 0.721623 1.903558 93 V 0.731141 1.886587 94 V 0.742504 2.059143 95 V 0.754077 2.196137 96 V 0.761455 2.311878 97 V 0.766194 2.462607 98 V 0.777131 2.025428 99 V 0.786470 2.218831 100 V 0.793970 1.911704 101 V 0.803175 2.094526 102 V 0.806124 2.042571 103 V 0.814484 2.215338 104 V 0.821567 2.117940 105 V 0.824830 2.052311 106 V 0.827168 2.295689 107 V 0.832313 2.338732 108 V 0.834019 2.080439 109 V 0.837576 2.105793 110 V 0.864660 2.295211 111 V 0.872374 2.322303 112 V 0.873733 2.265932 113 V 0.888311 2.392206 114 V 0.905510 2.428958 115 V 0.913799 2.392081 116 V 0.937003 2.447656 117 V 0.951055 2.887690 118 V 0.977997 2.443869 119 V 0.999896 2.523201 120 V 1.018766 2.497948 121 V 1.034881 2.588280 122 V 1.055547 2.770459 123 V 1.069638 2.683118 124 V 1.083991 2.821842 125 V 1.086436 2.670730 126 V 1.093455 2.769300 127 V 1.099552 2.813017 128 V 1.104123 2.796481 129 V 1.110955 2.774744 130 V 1.118025 2.830077 131 V 1.126111 2.697667 132 V 1.129129 2.724286 133 V 1.153825 2.691059 134 V 1.159743 2.734765 135 V 1.166302 2.685840 136 V 1.188453 2.762220 137 V 1.196575 2.736486 138 V 1.201809 2.741940 139 V 1.216170 2.647720 140 V 1.225674 2.853244 141 V 1.244504 2.618924 142 V 1.274975 2.529445 143 V 1.281809 2.663025 144 V 1.289972 2.741963 145 V 1.313749 2.642601 146 V 1.320497 2.668535 147 V 1.344975 2.778003 148 V 1.351974 2.529536 149 V 1.378827 2.787202 150 V 1.385367 2.505818 151 V 1.404486 2.672110 152 V 1.411591 2.604398 153 V 1.431570 2.596655 154 V 1.448990 2.704747 155 V 1.457810 2.880008 156 V 1.486181 2.795314 157 V 1.503544 2.492622 158 V 1.539181 2.625015 159 V 1.548332 2.775645 160 V 1.581326 2.769071 161 V 1.609143 2.964829 162 V 1.626333 2.636350 163 V 1.650063 2.627720 164 V 1.671770 2.594727 165 V 1.686127 2.601726 166 V 1.699273 2.621145 167 V 1.706994 2.675356 168 V 1.715813 2.666636 169 V 1.732928 2.674855 170 V 1.744184 2.687386 171 V 1.754332 2.684100 172 V 1.758303 2.696884 173 V 1.771662 2.699618 174 V 1.782783 2.709290 175 V 1.787226 2.712083 176 V 1.817378 2.861551 177 V 1.871194 2.887117 178 V 1.915993 2.829535 179 V 1.988287 2.937985 180 V 2.013935 3.070770 181 V 2.044110 2.957151 182 V 2.052732 3.086421 183 V 2.068334 3.075870 184 V 2.083275 3.134054 185 V 2.100311 3.180658 186 V 2.114905 3.199363 187 V 2.146945 3.189256 188 V 2.149744 3.118633 189 V 2.163598 3.159790 190 V 2.180020 3.312383 191 V 2.207539 3.325985 192 V 2.222687 3.370951 193 V 2.252243 3.366651 194 V 2.256207 3.417791 195 V 2.279496 3.364832 196 V 2.297356 3.438559 197 V 2.302008 3.441052 198 V 2.327243 3.380753 199 V 2.364714 3.631193 200 V 2.373963 3.631395 201 V 2.385876 3.493230 202 V 2.393175 3.630277 203 V 2.437259 3.611426 204 V 2.441811 3.450085 205 V 2.445941 3.438746 206 V 2.454322 3.545891 207 V 2.464515 3.481479 208 V 2.470078 3.485312 209 V 2.483508 3.583730 210 V 2.502348 3.644681 211 V 2.536418 3.550388 212 V 2.582625 3.569639 213 V 2.594704 3.572038 214 V 2.613966 3.603781 215 V 2.620985 3.589275 216 V 2.634873 3.620523 217 V 2.648143 3.740274 218 V 2.663442 3.691868 219 V 2.694329 3.724881 220 V 2.719812 3.920265 221 V 2.768780 3.846762 222 V 2.823018 4.101764 223 V 2.868335 3.883580 224 V 2.881082 4.046664 225 V 2.901547 4.081637 226 V 2.922756 4.127161 227 V 2.926523 4.118982 228 V 2.940500 4.136082 229 V 2.951526 4.113756 230 V 2.988965 4.013256 231 V 3.012207 4.254653 232 V 3.017794 4.034003 233 V 3.069292 4.377009 234 V 3.087269 4.539307 235 V 3.090155 4.507689 236 V 3.100567 4.569849 237 V 3.104811 4.523086 238 V 3.114334 4.570826 239 V 3.145153 4.586146 240 V 3.205665 4.585045 241 V 3.252486 4.677436 242 V 3.298436 4.707171 243 V 3.341292 4.936998 244 V 3.369648 4.813444 245 V 3.443288 4.990404 246 V 3.537525 5.080967 247 V 3.779771 5.227141 248 V 3.786369 5.251290 249 V 4.282708 10.620183 250 V 4.473672 10.302124 251 V 4.497723 10.202607 252 V 4.515218 10.202198 253 V 4.526261 10.202715 254 V 4.545291 10.229015 255 V 4.565208 10.384197 256 V 4.606362 10.318818 257 V 4.729926 10.313090 258 V 4.751656 10.316660 259 V 4.775417 10.393550 260 V 4.812677 10.383399 261 V 4.850020 10.483317 262 V 4.995880 10.828579 263 V 5.132829 10.513708 264 V 5.149497 10.527720 Total kinetic energy from orbitals= 6.852931636876D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: R-Benzoin (Conformer 1) Storage needed: 211732 in NPA, 280375 in NBO ( 33550232 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99897 -11.16291 2 C 1 S Val( 2S) 0.94286 -0.21257 3 C 1 S Ryd( 3S) 0.00211 1.68278 4 C 1 S Ryd( 4S) 0.00007 4.81151 5 C 1 px Val( 2p) 0.97867 -0.04363 6 C 1 px Ryd( 3p) 0.00318 0.89959 7 C 1 py Val( 2p) 0.81999 -0.00182 8 C 1 py Ryd( 3p) 0.00763 1.03906 9 C 1 pz Val( 2p) 1.15968 -0.08422 10 C 1 pz Ryd( 3p) 0.00648 1.13049 11 C 1 dxy Ryd( 3d) 0.00228 2.61643 12 C 1 dxz Ryd( 3d) 0.00181 2.53701 13 C 1 dyz Ryd( 3d) 0.00192 2.41887 14 C 1 dx2y2 Ryd( 3d) 0.00228 2.46571 15 C 1 dz2 Ryd( 3d) 0.00161 2.54122 16 C 2 S Cor( 1S) 1.99924 -11.21020 17 C 2 S Val( 2S) 0.85309 -0.15515 18 C 2 S Ryd( 3S) 0.00602 1.45515 19 C 2 S Ryd( 4S) 0.00017 4.25324 20 C 2 px Val( 2p) 0.91573 -0.01690 21 C 2 px Ryd( 3p) 0.00464 1.14390 22 C 2 py Val( 2p) 0.78541 0.04049 23 C 2 py Ryd( 3p) 0.01273 1.09066 24 C 2 pz Val( 2p) 0.73131 0.00737 25 C 2 pz Ryd( 3p) 0.00802 1.01065 26 C 2 dxy Ryd( 3d) 0.00241 2.73365 27 C 2 dxz Ryd( 3d) 0.00174 2.55453 28 C 2 dyz Ryd( 3d) 0.00127 2.72453 29 C 2 dx2y2 Ryd( 3d) 0.00177 2.62999 30 C 2 dz2 Ryd( 3d) 0.00175 2.51524 31 C 3 S Cor( 1S) 1.99892 -11.09290 32 C 3 S Val( 2S) 0.89696 -0.14037 33 C 3 S Ryd( 3S) 0.00077 1.26060 34 C 3 S Ryd( 4S) 0.00005 4.54338 35 C 3 px Val( 2p) 1.09694 -0.06514 36 C 3 px Ryd( 3p) 0.00550 1.33152 37 C 3 py Val( 2p) 1.09312 -0.06082 38 C 3 py Ryd( 3p) 0.00559 1.38534 39 C 3 pz Val( 2p) 1.09294 -0.07571 40 C 3 pz Ryd( 3p) 0.00344 1.10341 41 C 3 dxy Ryd( 3d) 0.00133 2.65056 42 C 3 dxz Ryd( 3d) 0.00065 2.56574 43 C 3 dyz Ryd( 3d) 0.00071 2.56659 44 C 3 dx2y2 Ryd( 3d) 0.00076 2.59704 45 C 3 dz2 Ryd( 3d) 0.00086 2.36641 46 C 4 S Cor( 1S) 1.99907 -11.09367 47 C 4 S Val( 2S) 0.95338 -0.16381 48 C 4 S Ryd( 3S) 0.00079 1.44320 49 C 4 S Ryd( 4S) 0.00002 4.37467 50 C 4 px Val( 2p) 1.02391 -0.02244 51 C 4 px Ryd( 3p) 0.00545 0.93549 52 C 4 py Val( 2p) 1.14720 -0.05596 53 C 4 py Ryd( 3p) 0.00622 1.27419 54 C 4 pz Val( 2p) 1.00592 -0.04680 55 C 4 pz Ryd( 3p) 0.00316 0.98355 56 C 4 dxy Ryd( 3d) 0.00097 2.62372 57 C 4 dxz Ryd( 3d) 0.00083 2.55655 58 C 4 dyz Ryd( 3d) 0.00106 2.42143 59 C 4 dx2y2 Ryd( 3d) 0.00117 2.51884 60 C 4 dz2 Ryd( 3d) 0.00066 2.31188 61 C 5 S Cor( 1S) 1.99909 -11.09154 62 C 5 S Val( 2S) 0.95831 -0.17654 63 C 5 S Ryd( 3S) 0.00074 1.42577 64 C 5 S Ryd( 4S) 0.00002 4.36777 65 C 5 px Val( 2p) 1.14516 -0.05348 66 C 5 px Ryd( 3p) 0.00560 1.19627 67 C 5 py Val( 2p) 1.05250 -0.03430 68 C 5 py Ryd( 3p) 0.00568 0.89824 69 C 5 pz Val( 2p) 1.07180 -0.06237 70 C 5 pz Ryd( 3p) 0.00336 1.00125 71 C 5 dxy Ryd( 3d) 0.00101 2.59389 72 C 5 dxz Ryd( 3d) 0.00105 2.40562 73 C 5 dyz Ryd( 3d) 0.00082 2.52582 74 C 5 dx2y2 Ryd( 3d) 0.00110 2.50990 75 C 5 dz2 Ryd( 3d) 0.00070 2.28203 76 C 6 S Cor( 1S) 1.99908 -11.10134 77 C 6 S Val( 2S) 0.96335 -0.18475 78 C 6 S Ryd( 3S) 0.00063 1.44311 79 C 6 S Ryd( 4S) 0.00002 4.33731 80 C 6 px Val( 2p) 1.10758 -0.04963 81 C 6 px Ryd( 3p) 0.00547 1.11351 82 C 6 py Val( 2p) 1.10514 -0.04839 83 C 6 py Ryd( 3p) 0.00551 1.10144 84 C 6 pz Val( 2p) 0.98852 -0.04767 85 C 6 pz Ryd( 3p) 0.00327 0.85408 86 C 6 dxy Ryd( 3d) 0.00134 2.50300 87 C 6 dxz Ryd( 3d) 0.00080 2.49456 88 C 6 dyz Ryd( 3d) 0.00080 2.49941 89 C 6 dx2y2 Ryd( 3d) 0.00100 2.46322 90 C 6 dz2 Ryd( 3d) 0.00090 2.30828 91 C 7 S Cor( 1S) 1.99909 -11.09315 92 C 7 S Val( 2S) 0.95632 -0.17767 93 C 7 S Ryd( 3S) 0.00080 1.41232 94 C 7 S Ryd( 4S) 0.00002 4.37927 95 C 7 px Val( 2p) 1.05047 -0.03617 96 C 7 px Ryd( 3p) 0.00576 0.89099 97 C 7 py Val( 2p) 1.14942 -0.05529 98 C 7 py Ryd( 3p) 0.00582 1.21648 99 C 7 pz Val( 2p) 1.07076 -0.06420 100 C 7 pz Ryd( 3p) 0.00358 0.98601 101 C 7 dxy Ryd( 3d) 0.00101 2.58744 102 C 7 dxz Ryd( 3d) 0.00079 2.53919 103 C 7 dyz Ryd( 3d) 0.00105 2.39315 104 C 7 dx2y2 Ryd( 3d) 0.00110 2.50509 105 C 7 dz2 Ryd( 3d) 0.00069 2.28839 106 C 8 S Cor( 1S) 1.99907 -11.09975 107 C 8 S Val( 2S) 0.94770 -0.16756 108 C 8 S Ryd( 3S) 0.00067 1.50332 109 C 8 S Ryd( 4S) 0.00002 4.30768 110 C 8 px Val( 2p) 1.13652 -0.05974 111 C 8 px Ryd( 3p) 0.00479 1.28210 112 C 8 py Val( 2p) 1.04111 -0.03346 113 C 8 py Ryd( 3p) 0.00477 0.97110 114 C 8 pz Val( 2p) 1.02512 -0.05654 115 C 8 pz Ryd( 3p) 0.00309 1.02023 116 C 8 dxy Ryd( 3d) 0.00095 2.63556 117 C 8 dxz Ryd( 3d) 0.00107 2.42687 118 C 8 dyz Ryd( 3d) 0.00086 2.55809 119 C 8 dx2y2 Ryd( 3d) 0.00117 2.51501 120 C 8 dz2 Ryd( 3d) 0.00064 2.30045 121 H 9 S Val( 1S) 0.76125 0.18431 122 H 9 S Ryd( 2S) 0.00116 0.88288 123 H 10 S Val( 1S) 0.76289 0.18530 124 H 10 S Ryd( 2S) 0.00047 0.70321 125 H 11 S Val( 1S) 0.76318 0.18280 126 H 11 S Ryd( 2S) 0.00045 0.69895 127 H 12 S Val( 1S) 0.76216 0.18838 128 H 12 S Ryd( 2S) 0.00048 0.70556 129 H 13 S Val( 1S) 0.73971 0.21173 130 H 13 S Ryd( 2S) 0.00104 0.73565 131 O 14 S Cor( 1S) 1.99978 -20.29668 132 O 14 S Val( 2S) 1.69659 -1.15177 133 O 14 S Ryd( 3S) 0.00035 2.61549 134 O 14 S Ryd( 4S) 0.00006 3.55172 135 O 14 px Val( 2p) 1.79498 -0.41996 136 O 14 px Ryd( 3p) 0.00309 1.49223 137 O 14 py Val( 2p) 1.60605 -0.40660 138 O 14 py Ryd( 3p) 0.00074 1.56580 139 O 14 pz Val( 2p) 1.56309 -0.37041 140 O 14 pz Ryd( 3p) 0.00075 1.44687 141 O 14 dxy Ryd( 3d) 0.00337 2.24593 142 O 14 dxz Ryd( 3d) 0.00168 2.21989 143 O 14 dyz Ryd( 3d) 0.00529 2.60379 144 O 14 dx2y2 Ryd( 3d) 0.00371 2.39144 145 O 14 dz2 Ryd( 3d) 0.00402 2.17840 146 C 15 S Cor( 1S) 1.99898 -11.08356 147 C 15 S Val( 2S) 0.88411 -0.12705 148 C 15 S Ryd( 3S) 0.00166 1.25192 149 C 15 S Ryd( 4S) 0.00004 4.71800 150 C 15 px Val( 2p) 1.03378 -0.05020 151 C 15 px Ryd( 3p) 0.00484 1.16221 152 C 15 py Val( 2p) 1.05160 -0.04200 153 C 15 py Ryd( 3p) 0.00513 1.26326 154 C 15 pz Val( 2p) 1.08721 -0.03754 155 C 15 pz Ryd( 3p) 0.00542 1.30061 156 C 15 dxy Ryd( 3d) 0.00105 2.61121 157 C 15 dxz Ryd( 3d) 0.00096 2.49307 158 C 15 dyz Ryd( 3d) 0.00105 2.62563 159 C 15 dx2y2 Ryd( 3d) 0.00064 2.33669 160 C 15 dz2 Ryd( 3d) 0.00109 2.70034 161 C 16 S Cor( 1S) 1.99902 -11.07712 162 C 16 S Val( 2S) 0.94737 -0.15167 163 C 16 S Ryd( 3S) 0.00079 1.43691 164 C 16 S Ryd( 4S) 0.00002 4.40571 165 C 16 px Val( 2p) 1.03865 -0.04693 166 C 16 px Ryd( 3p) 0.00280 1.00071 167 C 16 py Val( 2p) 1.11160 -0.04635 168 C 16 py Ryd( 3p) 0.00509 1.17818 169 C 16 pz Val( 2p) 1.09775 -0.02197 170 C 16 pz Ryd( 3p) 0.00590 1.06064 171 C 16 dxy Ryd( 3d) 0.00091 2.56641 172 C 16 dxz Ryd( 3d) 0.00085 2.47622 173 C 16 dyz Ryd( 3d) 0.00116 2.56607 174 C 16 dx2y2 Ryd( 3d) 0.00073 2.22662 175 C 16 dz2 Ryd( 3d) 0.00099 2.67448 176 C 17 S Cor( 1S) 1.99909 -11.08239 177 C 17 S Val( 2S) 0.95631 -0.16393 178 C 17 S Ryd( 3S) 0.00074 1.43653 179 C 17 S Ryd( 4S) 0.00002 4.37926 180 C 17 px Val( 2p) 1.02187 -0.03879 181 C 17 px Ryd( 3p) 0.00344 0.89522 182 C 17 py Val( 2p) 1.03515 -0.02688 183 C 17 py Ryd( 3p) 0.00499 0.88907 184 C 17 pz Val( 2p) 1.18404 -0.04289 185 C 17 pz Ryd( 3p) 0.00642 1.33775 186 C 17 dxy Ryd( 3d) 0.00074 2.67212 187 C 17 dxz Ryd( 3d) 0.00090 2.36016 188 C 17 dyz Ryd( 3d) 0.00100 2.51568 189 C 17 dx2y2 Ryd( 3d) 0.00075 2.30651 190 C 17 dz2 Ryd( 3d) 0.00134 2.51485 191 C 18 S Cor( 1S) 1.99908 -11.08313 192 C 18 S Val( 2S) 0.95906 -0.16766 193 C 18 S Ryd( 3S) 0.00064 1.44689 194 C 18 S Ryd( 4S) 0.00002 4.36037 195 C 18 px Val( 2p) 1.07045 -0.05064 196 C 18 px Ryd( 3p) 0.00348 1.04666 197 C 18 py Val( 2p) 1.09846 -0.04174 198 C 18 py Ryd( 3p) 0.00474 1.08903 199 C 18 pz Val( 2p) 1.07888 -0.02173 200 C 18 pz Ryd( 3p) 0.00621 0.97383 201 C 18 dxy Ryd( 3d) 0.00101 2.50761 202 C 18 dxz Ryd( 3d) 0.00096 2.42336 203 C 18 dyz Ryd( 3d) 0.00106 2.56382 204 C 18 dx2y2 Ryd( 3d) 0.00067 2.17956 205 C 18 dz2 Ryd( 3d) 0.00101 2.67203 206 C 19 S Cor( 1S) 1.99908 -11.08361 207 C 19 S Val( 2S) 0.95552 -0.16560 208 C 19 S Ryd( 3S) 0.00070 1.45063 209 C 19 S Ryd( 4S) 0.00002 4.35909 210 C 19 px Val( 2p) 1.03825 -0.04375 211 C 19 px Ryd( 3p) 0.00347 0.93934 212 C 19 py Val( 2p) 1.10586 -0.04371 213 C 19 py Ryd( 3p) 0.00482 1.12360 214 C 19 pz Val( 2p) 1.10149 -0.02824 215 C 19 pz Ryd( 3p) 0.00649 1.04896 216 C 19 dxy Ryd( 3d) 0.00088 2.55062 217 C 19 dxz Ryd( 3d) 0.00090 2.44874 218 C 19 dyz Ryd( 3d) 0.00120 2.51142 219 C 19 dx2y2 Ryd( 3d) 0.00073 2.20152 220 C 19 dz2 Ryd( 3d) 0.00101 2.64637 221 C 20 S Cor( 1S) 1.99902 -11.08101 222 C 20 S Val( 2S) 0.94558 -0.15559 223 C 20 S Ryd( 3S) 0.00083 1.42977 224 C 20 S Ryd( 4S) 0.00003 4.44636 225 C 20 px Val( 2p) 1.03675 -0.04927 226 C 20 px Ryd( 3p) 0.00315 0.96224 227 C 20 py Val( 2p) 1.04299 -0.03354 228 C 20 py Ryd( 3p) 0.00431 0.90989 229 C 20 pz Val( 2p) 1.18150 -0.04765 230 C 20 pz Ryd( 3p) 0.00643 1.34630 231 C 20 dxy Ryd( 3d) 0.00073 2.69761 232 C 20 dxz Ryd( 3d) 0.00091 2.36248 233 C 20 dyz Ryd( 3d) 0.00095 2.53310 234 C 20 dx2y2 Ryd( 3d) 0.00074 2.30586 235 C 20 dz2 Ryd( 3d) 0.00130 2.56194 236 H 21 S Val( 1S) 0.77089 0.17899 237 H 21 S Ryd( 2S) 0.00055 0.74196 238 H 22 S Val( 1S) 0.76670 0.19048 239 H 22 S Ryd( 2S) 0.00048 0.71051 240 H 23 S Val( 1S) 0.76680 0.19253 241 H 23 S Ryd( 2S) 0.00047 0.71214 242 H 24 S Val( 1S) 0.76562 0.19429 243 H 24 S Ryd( 2S) 0.00048 0.71326 244 H 25 S Val( 1S) 0.75781 0.19945 245 H 25 S Ryd( 2S) 0.00106 0.76858 246 O 26 S Cor( 1S) 1.99983 -20.34881 247 O 26 S Val( 2S) 1.67836 -1.11947 248 O 26 S Ryd( 3S) 0.00041 1.91639 249 O 26 S Ryd( 4S) 0.00004 4.05625 250 O 26 px Val( 2p) 1.82924 -0.44328 251 O 26 px Ryd( 3p) 0.00201 1.38118 252 O 26 py Val( 2p) 1.47140 -0.32831 253 O 26 py Ryd( 3p) 0.00168 1.46329 254 O 26 pz Val( 2p) 1.80878 -0.43373 255 O 26 pz Ryd( 3p) 0.00212 1.42364 256 O 26 dxy Ryd( 3d) 0.00166 2.63867 257 O 26 dxz Ryd( 3d) 0.00197 2.53216 258 O 26 dyz Ryd( 3d) 0.00105 2.51654 259 O 26 dx2y2 Ryd( 3d) 0.00114 2.50571 260 O 26 dz2 Ryd( 3d) 0.00165 2.33216 261 H 27 S Val( 1S) 0.48412 0.32917 262 H 27 S Ryd( 2S) 0.00248 0.85537 263 H 28 S Val( 1S) 0.77636 0.15524 264 H 28 S Ryd( 2S) 0.00132 0.82222 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.07046 1.99897 3.90120 0.02937 5.92954 C 2 0.67470 1.99924 3.28554 0.04052 5.32530 C 3 -0.19854 1.99892 4.17996 0.01966 6.19854 C 4 -0.14981 1.99907 4.13041 0.02033 6.14981 C 5 -0.24693 1.99909 4.22777 0.02008 6.24693 C 6 -0.18341 1.99908 4.16459 0.01973 6.18341 C 7 -0.24667 1.99909 4.22697 0.02061 6.24667 C 8 -0.16756 1.99907 4.15045 0.01804 6.16756 H 9 0.23759 0.00000 0.76125 0.00116 0.76241 H 10 0.23665 0.00000 0.76289 0.00047 0.76335 H 11 0.23636 0.00000 0.76318 0.00045 0.76364 H 12 0.23736 0.00000 0.76216 0.00048 0.76264 H 13 0.25924 0.00000 0.73971 0.00104 0.74076 O 14 -0.68357 1.99978 6.66072 0.02307 8.68357 C 15 -0.07757 1.99898 4.05671 0.02188 6.07757 C 16 -0.21363 1.99902 4.19537 0.01924 6.21363 C 17 -0.21682 1.99909 4.19737 0.02035 6.21682 C 18 -0.22573 1.99908 4.20685 0.01979 6.22573 C 19 -0.22042 1.99908 4.20112 0.02022 6.22042 C 20 -0.22522 1.99902 4.20681 0.01939 6.22522 H 21 0.22856 0.00000 0.77089 0.00055 0.77144 H 22 0.23282 0.00000 0.76670 0.00048 0.76718 H 23 0.23273 0.00000 0.76680 0.00047 0.76727 H 24 0.23390 0.00000 0.76562 0.00048 0.76610 H 25 0.24113 0.00000 0.75781 0.00106 0.75887 O 26 -0.80134 1.99983 6.78779 0.01372 8.80134 H 27 0.51340 0.00000 0.48412 0.00248 0.48660 H 28 0.22233 0.00000 0.77636 0.00132 0.77767 ======================================================================= * Total * 0.00000 31.98644 79.65713 0.35644 112.00000 Natural Population -------------------------------------------------------- Core 31.98644 ( 99.9576% of 32) Valence 79.65713 ( 99.5714% of 80) Natural Minimal Basis 111.64356 ( 99.6818% of 112) Natural Rydberg Basis 0.35644 ( 0.3182% of 112) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 2.96)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.85)2p( 2.43)3S( 0.01)3p( 0.03)3d( 0.01) C 3 [core]2S( 0.90)2p( 3.28)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.18)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.20)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.27)3p( 0.02) C 8 [core]2S( 0.95)2p( 3.20)3p( 0.01) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.74) O 14 [core]2S( 1.70)2p( 4.96)3d( 0.02) C 15 [core]2S( 0.88)2p( 3.17)3p( 0.02) C 16 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 17 [core]2S( 0.96)2p( 3.24)3p( 0.01) C 18 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 19 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 20 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 21 1S( 0.77) H 22 1S( 0.77) H 23 1S( 0.77) H 24 1S( 0.77) H 25 1S( 0.76) O 26 [core]2S( 1.68)2p( 5.11)3p( 0.01)3d( 0.01) H 27 1S( 0.48) H 28 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 105.41142 6.58858 16 30 0 10 6 7 0.46 2(2) 1.90 105.41142 6.58858 16 30 0 10 6 7 0.46 3(1) 1.80 105.41142 6.58858 16 30 0 10 6 7 0.46 4(2) 1.80 105.41142 6.58858 16 30 0 10 6 7 0.46 5(1) 1.70 105.41142 6.58858 16 30 0 10 6 7 0.46 6(2) 1.70 105.41142 6.58858 16 30 0 10 6 7 0.46 7(1) 1.60 109.22237 2.77763 16 36 0 4 0 7 0.44 8(2) 1.60 109.19698 2.80302 16 36 0 4 0 7 0.46 9(3) 1.60 108.66018 3.33982 16 35 0 5 1 7 0.43 10(4) 1.60 109.22237 2.77763 16 36 0 4 0 7 0.44 11(5) 1.60 108.66018 3.33982 16 35 0 5 1 7 0.43 12(6) 1.60 109.22237 2.77763 16 36 0 4 0 7 0.44 13(7) 1.60 108.66018 3.33982 16 35 0 5 1 7 0.43 14(8) 1.60 109.22237 2.77763 16 36 0 4 0 7 0.44 15(9) 1.60 108.66018 3.33982 16 35 0 5 1 7 0.43 16(1) 1.50 108.75994 3.24006 16 35 0 5 0 8 0.70 17(2) 1.50 108.75994 3.24006 16 35 0 5 0 8 0.70 18(1) 1.60 109.22237 2.77763 16 36 0 4 0 7 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 15 -------------------------------------------------------- Core 31.98647 ( 99.958% of 32) Valence Lewis 77.23590 ( 96.545% of 80) ================== ============================ Total Lewis 109.22237 ( 97.520% of 112) ----------------------------------------------------- Valence non-Lewis 2.55897 ( 2.285% of 112) Rydberg non-Lewis 0.21866 ( 0.195% of 112) ================== ============================ Total non-Lewis 2.77763 ( 2.480% of 112) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98086) BD ( 1) C 1 - C 2 ( 50.18%) 0.7084* C 1 s( 25.29%)p 2.95( 74.56%)d 0.01( 0.15%) 0.0002 0.5029 0.0072 0.0002 0.7173 0.0095 0.0911 0.0075 0.4715 -0.0155 0.0038 0.0301 0.0011 0.0233 0.0009 ( 49.82%) 0.7059* C 2 s( 33.79%)p 1.96( 66.08%)d 0.00( 0.13%) 0.0000 0.5807 0.0272 0.0021 -0.6661 0.0202 -0.0499 0.0193 -0.4623 0.0046 0.0065 0.0283 0.0036 0.0211 0.0008 2. (1.96917) BD ( 1) C 1 - C 15 ( 49.05%) 0.7004* C 1 s( 28.37%)p 2.52( 71.50%)d 0.00( 0.12%) 0.0001 0.5326 -0.0074 0.0012 -0.5229 -0.0149 -0.5713 0.0032 0.3390 -0.0091 0.0242 -0.0126 -0.0198 -0.0073 -0.0044 ( 50.95%) 0.7138* C 15 s( 30.63%)p 2.26( 69.26%)d 0.00( 0.10%) 0.0001 0.5534 0.0099 -0.0023 0.5088 -0.0240 0.5667 -0.0090 -0.3345 -0.0074 0.0244 -0.0136 -0.0140 -0.0015 -0.0069 3. (1.99171) BD ( 1) C 1 - O 26 ( 34.02%) 0.5833* C 1 s( 21.38%)p 3.66( 78.28%)d 0.02( 0.34%) -0.0002 0.4612 -0.0338 -0.0034 -0.4044 -0.0240 0.7848 0.0277 -0.0270 -0.0346 -0.0395 0.0004 0.0001 -0.0310 -0.0292 ( 65.98%) 0.8123* O 26 s( 30.42%)p 2.28( 69.44%)d 0.00( 0.14%) 0.0001 0.5516 0.0007 0.0000 0.3724 -0.0063 -0.7449 -0.0018 0.0252 -0.0085 -0.0290 0.0102 -0.0106 -0.0088 -0.0153 4. (1.97426) BD ( 1) C 1 - H 28 ( 61.32%) 0.7831* C 1 s( 24.86%)p 3.02( 75.00%)d 0.01( 0.14%) -0.0003 0.4982 0.0174 0.0004 0.2115 -0.0136 -0.2112 0.0387 -0.8117 0.0119 -0.0030 -0.0178 0.0194 0.0028 0.0263 ( 38.68%) 0.6219* H 28 s(100.00%) 1.0000 0.0036 5. (1.98053) BD ( 1) C 2 - C 3 ( 48.13%) 0.6938* C 2 s( 36.57%)p 1.73( 63.31%)d 0.00( 0.12%) 0.0000 0.6047 0.0029 -0.0012 0.5516 0.0018 -0.5728 0.0057 0.0261 0.0028 -0.0296 -0.0032 -0.0019 -0.0046 -0.0167 ( 51.87%) 0.7202* C 3 s( 30.61%)p 2.26( 69.29%)d 0.00( 0.10%) -0.0001 0.5532 0.0041 -0.0019 -0.5870 0.0082 0.5897 -0.0015 -0.0218 0.0032 -0.0278 0.0012 -0.0020 -0.0003 -0.0162 6. (1.99546) BD ( 1) C 2 - O 14 ( 33.64%) 0.5800* C 2 s( 29.56%)p 2.38( 70.24%)d 0.01( 0.19%) -0.0002 0.5414 -0.0497 -0.0034 0.0920 0.0086 0.6819 0.0562 0.4734 0.0406 0.0097 -0.0001 0.0335 -0.0266 0.0014 ( 66.36%) 0.8146* O 14 s( 42.99%)p 1.32( 56.59%)d 0.01( 0.43%) 0.0000 0.6556 -0.0027 -0.0025 -0.0719 -0.0001 -0.6228 -0.0074 -0.4156 -0.0053 0.0101 0.0059 0.0516 -0.0381 -0.0022 7. (1.98266) BD ( 2) C 2 - O 14 ( 27.75%) 0.5267* C 2 s( 0.01%)p 1.00( 99.66%)d 0.00( 0.33%) 0.0000 -0.0075 0.0040 -0.0005 -0.4900 0.0210 -0.4456 0.0144 0.7461 -0.0249 -0.0264 -0.0123 0.0198 0.0179 0.0420 ( 72.25%) 0.8500* O 14 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 -0.0021 0.0009 0.0012 -0.4960 0.0004 -0.4417 0.0000 0.7446 0.0008 0.0308 0.0119 -0.0234 -0.0193 -0.0492 8. (1.97540) BD ( 1) C 3 - C 4 ( 51.53%) 0.7178* C 3 s( 34.40%)p 1.90( 65.52%)d 0.00( 0.08%) -0.0002 0.5865 -0.0020 0.0010 0.6636 0.0057 0.1269 0.0101 0.4455 0.0093 0.0070 0.0219 0.0048 0.0153 -0.0014 ( 48.47%) 0.6962* C 4 s( 34.02%)p 1.94( 65.88%)d 0.00( 0.09%) -0.0001 0.5832 -0.0087 0.0011 -0.6733 -0.0217 -0.1092 0.0148 -0.4392 -0.0035 0.0073 0.0239 0.0056 0.0164 -0.0014 9. (1.97654) BD ( 1) C 3 - C 8 ( 51.13%) 0.7151* C 3 s( 34.92%)p 1.86( 65.00%)d 0.00( 0.08%) -0.0003 0.5909 -0.0056 0.0007 -0.1029 -0.0115 -0.6722 -0.0067 -0.4327 -0.0096 0.0057 0.0036 0.0224 -0.0163 -0.0012 ( 48.87%) 0.6991* C 8 s( 34.37%)p 1.91( 65.54%)d 0.00( 0.09%) -0.0001 0.5862 -0.0081 0.0011 0.0611 -0.0161 0.6942 0.0214 0.4112 0.0033 0.0041 0.0031 0.0232 -0.0184 -0.0031 10. (1.65500) BD ( 2) C 3 - C 8 ( 55.56%) 0.7454* C 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0081 0.0016 0.0000 0.4510 -0.0067 0.4278 -0.0054 -0.7830 0.0116 -0.0050 -0.0053 0.0080 0.0072 0.0098 ( 44.44%) 0.6666* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0050 0.0020 0.0005 0.4390 -0.0052 0.4256 -0.0059 -0.7907 0.0110 0.0135 -0.0044 -0.0050 0.0000 -0.0233 11. (1.98145) BD ( 1) C 4 - C 5 ( 50.15%) 0.7082* C 4 s( 35.56%)p 1.81( 64.35%)d 0.00( 0.09%) 0.0000 0.5962 -0.0115 0.0001 0.5832 0.0359 -0.5481 0.0068 0.0321 0.0240 -0.0258 0.0002 0.0002 -0.0011 -0.0150 ( 49.85%) 0.7061* C 5 s( 35.16%)p 1.84( 64.75%)d 0.00( 0.09%) -0.0001 0.5928 -0.0095 0.0008 -0.5682 0.0003 0.5681 0.0385 -0.0106 0.0212 -0.0259 0.0021 -0.0015 0.0022 -0.0150 12. (1.64569) BD ( 2) C 4 - C 5 ( 46.42%) 0.6814* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0020 0.0003 0.0002 0.4445 -0.0085 0.4291 -0.0079 -0.7855 0.0152 -0.0077 -0.0118 0.0174 0.0160 0.0125 ( 53.58%) 0.7320* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0015 0.0001 -0.0001 0.4438 -0.0125 0.4308 -0.0120 -0.7848 0.0224 -0.0083 0.0144 -0.0090 -0.0132 0.0154 13. (1.98247) BD ( 1) C 4 - H 13 ( 63.02%) 0.7939* C 4 s( 30.37%)p 2.29( 69.53%)d 0.00( 0.10%) -0.0003 0.5509 0.0153 -0.0009 0.0791 0.0019 0.7080 -0.0162 0.4330 -0.0076 0.0035 0.0025 0.0238 -0.0195 -0.0035 ( 36.98%) 0.6081* H 13 s(100.00%) 1.0000 0.0023 14. (1.98218) BD ( 1) C 5 - C 6 ( 49.92%) 0.7065* C 5 s( 34.90%)p 1.86( 65.01%)d 0.00( 0.09%) -0.0001 0.5907 -0.0090 0.0004 -0.0651 0.0293 -0.6868 -0.0334 -0.4150 -0.0018 0.0054 0.0037 0.0233 -0.0177 -0.0023 ( 50.08%) 0.7077* C 6 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0001 0.5922 -0.0086 0.0005 0.1000 0.0343 0.6740 0.0098 0.4269 0.0250 0.0032 0.0023 0.0230 -0.0188 -0.0033 15. (1.98441) BD ( 1) C 5 - H 12 ( 61.90%) 0.7868* C 5 s( 29.90%)p 2.34( 70.00%)d 0.00( 0.10%) -0.0003 0.5466 0.0151 -0.0009 0.6883 -0.0134 0.1274 -0.0021 0.4581 -0.0086 0.0068 0.0247 0.0048 0.0178 -0.0019 ( 38.10%) 0.6172* H 12 s(100.00%) 1.0000 0.0012 16. (1.98212) BD ( 1) C 6 - C 7 ( 49.99%) 0.7070* C 6 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0001 0.5922 -0.0089 0.0004 -0.6541 -0.0082 -0.1386 -0.0355 -0.4465 -0.0239 0.0053 0.0235 0.0038 0.0175 -0.0021 ( 50.01%) 0.7072* C 7 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5921 -0.0087 0.0008 0.6689 0.0342 0.1070 -0.0281 0.4331 0.0041 0.0075 0.0234 0.0054 0.0162 -0.0014 17. (1.64544) BD ( 2) C 6 - C 7 ( 47.27%) 0.6875* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0009 -0.0004 -0.0002 -0.4452 0.0115 -0.4300 0.0114 0.7844 -0.0209 0.0062 -0.0165 0.0120 0.0161 -0.0117 ( 52.73%) 0.7262* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0020 -0.0006 0.0000 -0.4431 0.0120 -0.4275 0.0118 0.7871 -0.0219 -0.0131 0.0014 0.0081 0.0032 0.0221 18. (1.98468) BD ( 1) C 6 - H 11 ( 61.84%) 0.7864* C 6 s( 29.79%)p 2.35( 70.11%)d 0.00( 0.10%) -0.0003 0.5456 0.0143 -0.0007 0.6011 -0.0121 -0.5822 0.0120 0.0226 -0.0003 -0.0279 0.0013 -0.0008 0.0008 -0.0162 ( 38.16%) 0.6177* H 11 s(100.00%) 1.0000 0.0011 19. (1.98095) BD ( 1) C 7 - C 8 ( 49.59%) 0.7042* C 7 s( 35.03%)p 1.85( 64.88%)d 0.00( 0.09%) -0.0001 0.5917 -0.0105 0.0005 -0.5873 -0.0383 0.5484 -0.0022 -0.0343 -0.0231 -0.0261 0.0007 -0.0002 -0.0006 -0.0151 ( 50.41%) 0.7100* C 8 s( 35.56%)p 1.81( 64.36%)d 0.00( 0.09%) -0.0001 0.5962 -0.0097 0.0001 0.5700 -0.0026 -0.5627 -0.0362 0.0174 -0.0208 -0.0252 0.0025 -0.0016 0.0027 -0.0146 20. (1.98443) BD ( 1) C 7 - H 10 ( 61.86%) 0.7865* C 7 s( 29.86%)p 2.35( 70.04%)d 0.00( 0.10%) 0.0003 -0.5462 -0.0155 0.0010 0.0873 -0.0021 0.7091 -0.0136 0.4356 -0.0090 -0.0047 -0.0033 -0.0243 0.0192 0.0030 ( 38.14%) 0.6176* H 10 s(100.00%) -1.0000 -0.0011 21. (1.98225) BD ( 1) C 8 - H 9 ( 61.94%) 0.7870* C 8 s( 30.01%)p 2.33( 69.89%)d 0.00( 0.10%) 0.0003 -0.5476 -0.0140 0.0009 0.6905 -0.0180 0.1333 0.0083 0.4515 -0.0066 -0.0072 -0.0247 -0.0050 -0.0180 0.0026 ( 38.06%) 0.6169* H 9 s(100.00%) -1.0000 -0.0016 22. (1.97488) BD ( 1) C 15 - C 16 ( 50.92%) 0.7136* C 15 s( 34.09%)p 1.93( 65.82%)d 0.00( 0.09%) -0.0002 0.5839 -0.0061 0.0011 -0.1813 0.0003 0.0586 0.0113 0.7883 0.0184 -0.0004 -0.0107 0.0036 0.0014 0.0271 ( 49.08%) 0.7006* C 16 s( 34.68%)p 1.88( 65.23%)d 0.00( 0.09%) -0.0001 0.5889 -0.0072 0.0014 0.2104 0.0141 -0.0406 0.0156 -0.7783 -0.0155 -0.0004 -0.0124 0.0044 0.0015 0.0267 23. (1.97620) BD ( 1) C 15 - C 20 ( 50.89%) 0.7134* C 15 s( 35.20%)p 1.84( 64.72%)d 0.00( 0.08%) -0.0002 0.5932 -0.0065 0.0012 -0.2970 0.0001 -0.5863 -0.0060 -0.4635 -0.0215 0.0136 0.0106 0.0210 -0.0098 -0.0008 ( 49.11%) 0.7008* C 20 s( 35.12%)p 1.84( 64.79%)d 0.00( 0.09%) 0.0000 0.5926 -0.0075 0.0015 0.3377 0.0158 0.5851 0.0246 0.4367 -0.0073 0.0149 0.0116 0.0208 -0.0085 -0.0001 24. (1.66908) BD ( 2) C 15 - C 20 ( 50.20%) 0.7085* C 15 s( 0.02%)p99.99( 99.92%)d 3.20( 0.06%) 0.0000 -0.0003 -0.0135 -0.0003 -0.7864 0.0148 0.5750 -0.0074 -0.2235 0.0006 0.0088 0.0049 0.0030 0.0218 0.0013 ( 49.80%) 0.7057* C 20 s( 0.01%)p99.99( 99.92%)d 6.18( 0.07%) 0.0001 0.0081 -0.0069 -0.0012 -0.7775 0.0182 0.5934 -0.0087 -0.2051 0.0032 -0.0065 -0.0194 0.0124 -0.0084 -0.0082 25. (1.98075) BD ( 1) C 16 - C 17 ( 50.30%) 0.7092* C 16 s( 35.47%)p 1.82( 64.44%)d 0.00( 0.09%) -0.0001 0.5955 -0.0119 0.0002 -0.4961 -0.0102 -0.5281 0.0020 0.3429 0.0419 0.0219 -0.0119 -0.0131 -0.0024 -0.0083 ( 49.70%) 0.7050* C 17 s( 35.18%)p 1.84( 64.73%)d 0.00( 0.09%) -0.0001 0.5930 -0.0098 0.0006 0.4982 0.0186 0.5469 0.0341 -0.3132 0.0211 0.0212 -0.0140 -0.0146 -0.0013 -0.0062 26. (1.65997) BD ( 2) C 16 - C 17 ( 49.80%) 0.7057* C 16 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0014 -0.0042 -0.0008 -0.7793 0.0161 0.5780 -0.0091 -0.2396 0.0025 0.0093 0.0067 0.0026 0.0247 0.0025 ( 50.20%) 0.7085* C 17 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0010 -0.0012 -0.0002 -0.7804 0.0208 0.5798 -0.0153 -0.2307 0.0052 0.0014 0.0153 -0.0156 -0.0146 0.0096 27. (1.98289) BD ( 1) C 16 - H 25 ( 62.13%) 0.7882* C 16 s( 29.79%)p 2.35( 70.11%)d 0.00( 0.10%) -0.0004 0.5456 0.0152 -0.0012 0.3171 -0.0140 0.6193 -0.0146 0.4655 -0.0013 0.0163 0.0115 0.0224 -0.0104 -0.0012 ( 37.87%) 0.6154* H 25 s(100.00%) 1.0000 0.0022 28. (1.98185) BD ( 1) C 17 - C 18 ( 50.00%) 0.7071* C 17 s( 35.05%)p 1.85( 64.86%)d 0.00( 0.09%) -0.0001 0.5920 -0.0086 0.0007 -0.3174 -0.0277 -0.5985 -0.0311 -0.4332 0.0144 0.0142 0.0109 0.0218 -0.0101 0.0003 ( 50.00%) 0.7071* C 18 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5922 -0.0086 0.0006 0.3030 -0.0077 0.5808 0.0065 0.4662 0.0428 0.0158 0.0110 0.0206 -0.0100 -0.0018 29. (1.98458) BD ( 1) C 17 - H 24 ( 61.72%) 0.7856* C 17 s( 29.72%)p 2.36( 70.18%)d 0.00( 0.10%) -0.0003 0.5449 0.0150 -0.0010 -0.1989 0.0038 0.0561 -0.0012 0.8117 -0.0162 -0.0005 -0.0126 0.0036 0.0013 0.0292 ( 38.28%) 0.6187* H 24 s(100.00%) 1.0000 0.0011 30. (1.98164) BD ( 1) C 18 - C 19 ( 49.91%) 0.7065* C 18 s( 35.09%)p 1.85( 64.82%)d 0.00( 0.09%) -0.0001 0.5923 -0.0090 0.0005 0.1782 -0.0147 -0.0676 -0.0303 -0.7810 -0.0284 -0.0002 -0.0127 0.0022 0.0015 0.0270 ( 50.09%) 0.7078* C 19 s( 35.18%)p 1.84( 64.73%)d 0.00( 0.09%) -0.0001 0.5930 -0.0086 0.0007 -0.1950 -0.0272 0.0299 -0.0273 0.7788 0.0216 -0.0005 -0.0107 0.0042 0.0009 0.0274 31. (1.66424) BD ( 2) C 18 - C 19 ( 50.04%) 0.7074* C 18 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0028 0.0009 0.0001 0.7782 -0.0214 -0.5846 0.0161 0.2260 -0.0058 0.0003 -0.0126 0.0147 0.0182 -0.0081 ( 49.96%) 0.7068* C 19 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0004 0.0015 0.0005 0.7776 -0.0216 -0.5887 0.0156 0.2176 -0.0061 0.0086 0.0190 -0.0106 0.0116 0.0090 32. (1.98464) BD ( 1) C 18 - H 23 ( 61.66%) 0.7853* C 18 s( 29.78%)p 2.35( 70.11%)d 0.00( 0.10%) -0.0003 0.5455 0.0144 -0.0008 -0.5187 0.0098 -0.5604 0.0108 0.3433 -0.0064 0.0232 -0.0141 -0.0151 -0.0020 -0.0077 ( 38.34%) 0.6192* H 23 s(100.00%) 1.0000 0.0011 33. (1.98042) BD ( 1) C 19 - C 20 ( 49.63%) 0.7045* C 19 s( 35.06%)p 1.85( 64.84%)d 0.00( 0.09%) 0.0001 -0.5921 0.0096 -0.0004 -0.4975 -0.0120 -0.5292 -0.0012 0.3449 0.0424 -0.0224 0.0126 0.0133 0.0020 0.0081 ( 50.37%) 0.7097* C 20 s( 35.49%)p 1.82( 64.43%)d 0.00( 0.09%) 0.0001 -0.5956 0.0112 -0.0005 0.4945 0.0180 0.5485 0.0332 -0.3113 0.0231 -0.0208 0.0137 0.0146 0.0020 0.0061 34. (1.98451) BD ( 1) C 19 - H 22 ( 61.66%) 0.7853* C 19 s( 29.71%)p 2.36( 70.19%)d 0.00( 0.10%) 0.0003 -0.5448 -0.0149 0.0008 0.3280 -0.0058 0.6085 -0.0118 0.4731 -0.0100 -0.0159 -0.0122 -0.0228 0.0103 0.0003 ( 38.34%) 0.6192* H 22 s(100.00%) -1.0000 -0.0011 35. (1.98371) BD ( 1) C 20 - H 21 ( 61.47%) 0.7840* C 20 s( 29.33%)p 2.41( 70.56%)d 0.00( 0.10%) 0.0004 -0.5414 -0.0151 0.0016 -0.1867 0.0129 0.0448 0.0047 0.8176 -0.0129 0.0004 0.0127 -0.0029 -0.0014 -0.0292 ( 38.53%) 0.6208* H 21 s(100.00%) -1.0000 -0.0013 36. (1.98898) BD ( 1) O 26 - H 27 ( 76.49%) 0.8746* O 26 s( 23.03%)p 3.34( 76.82%)d 0.01( 0.15%) -0.0001 0.4798 -0.0082 0.0029 0.3399 -0.0105 0.5446 0.0278 0.5959 0.0018 0.0139 0.0281 0.0168 0.0078 0.0139 ( 23.51%) 0.4848* H 27 s(100.00%) 0.9999 -0.0119 37. (1.99898) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99924) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99892) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99909) CR ( 1) C 5 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 42. (1.99909) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99910) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99907) CR ( 1) C 8 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 45. (1.99978) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99898) CR ( 1) C 15 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 47. (1.99902) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 48. (1.99909) CR ( 1) C 17 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 49. (1.99909) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99908) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99902) CR ( 1) C 20 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 52. (1.99983) CR ( 1) O 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.97715) LP ( 1) O 14 s( 56.42%)p 0.77( 43.50%)d 0.00( 0.07%) -0.0004 0.7511 0.0013 0.0014 0.1448 0.0017 0.5053 0.0082 0.3983 0.0061 -0.0088 -0.0037 -0.0210 0.0140 -0.0018 54. (1.91297) LP ( 2) O 14 s( 0.54%)p99.99( 99.24%)d 0.41( 0.22%) 0.0000 0.0735 0.0015 0.0002 -0.8515 0.0092 0.3966 -0.0034 -0.3317 0.0034 0.0291 0.0266 0.0025 0.0206 0.0153 55. (1.98409) LP ( 1) O 26 s( 46.40%)p 1.15( 53.54%)d 0.00( 0.06%) -0.0001 0.6812 0.0036 -0.0017 -0.5718 0.0014 0.2040 0.0026 -0.4084 0.0024 0.0096 -0.0171 0.0081 -0.0110 -0.0001 56. (1.96565) LP ( 2) O 26 s( 0.10%)p99.99( 99.79%)d 0.99( 0.10%) 0.0000 0.0321 0.0020 0.0009 0.6461 -0.0056 0.3234 -0.0024 -0.6898 0.0053 0.0011 -0.0037 0.0125 0.0182 -0.0228 57. (0.00779) RY*( 1) C 1 s( 0.03%)p99.99( 97.54%)d69.98( 2.42%) 0.0000 -0.0064 0.0113 0.0133 -0.0116 0.0851 0.0167 0.6681 0.0368 0.7211 0.0259 -0.0889 0.0490 0.0172 0.1137 58. (0.00451) RY*( 2) C 1 s( 2.81%)p33.52( 94.23%)d 1.05( 2.96%) 0.0000 0.0480 0.1439 -0.0714 -0.0243 0.5773 0.0341 -0.6062 -0.0153 0.4896 0.0643 0.0343 -0.1156 0.0778 0.0695 59. (0.00256) RY*( 3) C 1 s( 15.26%)p 1.22( 18.66%)d 4.33( 66.08%) 0.0000 0.0002 0.3902 0.0177 -0.0339 0.3333 -0.0031 0.1372 0.0184 -0.2350 -0.3622 -0.1709 0.5206 0.4775 0.0376 60. (0.00113) RY*( 4) C 1 s( 3.29%)p 4.73( 15.57%)d24.66( 81.14%) 0.0000 -0.0005 0.1719 -0.0579 -0.0190 -0.3674 0.0034 -0.0292 -0.0112 0.1391 -0.2877 0.3591 -0.4697 0.6156 0.0107 61. (0.00091) RY*( 5) C 1 s( 3.83%)p 8.40( 32.14%)d16.73( 64.04%) 0.0000 -0.0096 0.1841 -0.0654 0.0083 0.4413 -0.0317 0.2810 -0.0070 -0.2157 -0.4596 0.1989 -0.4592 -0.4114 -0.0970 62. (0.00051) RY*( 6) C 1 s( 49.07%)p 0.49( 23.98%)d 0.55( 26.96%) 0.0000 0.0040 0.6991 -0.0434 0.0014 -0.4280 0.0146 -0.1760 0.0267 0.1572 -0.1361 -0.1421 0.0901 -0.4141 0.2264 63. (0.00029) RY*( 7) C 1 s( 26.20%)p 0.43( 11.18%)d 2.39( 62.62%) 0.0000 -0.0023 0.5006 -0.1066 -0.0217 0.1438 0.0341 0.2217 -0.0149 -0.2003 0.7300 0.1895 -0.1397 0.1175 -0.1549 64. (0.00011) RY*( 8) C 1 s( 1.17%)p 1.71( 2.00%)d82.67( 96.83%) 0.0000 0.0013 0.1006 0.0398 0.0288 -0.0758 -0.0054 -0.0433 -0.0032 0.1073 -0.0617 -0.5945 -0.2158 0.0713 -0.7480 65. (0.00004) RY*( 9) C 1 s( 0.16%)p32.85( 5.12%)d99.99( 94.73%) 66. (0.00003) RY*(10) C 1 s( 98.28%)p 0.00( 0.23%)d 0.02( 1.49%) 67. (0.01704) RY*( 1) C 2 s( 12.93%)p 6.72( 86.90%)d 0.01( 0.16%) 0.0000 0.0545 0.3521 -0.0485 0.0018 -0.2144 0.0535 -0.7124 0.0330 -0.5582 -0.0165 -0.0280 -0.0087 -0.0215 -0.0061 68. (0.00440) RY*( 2) C 2 s( 0.74%)p88.66( 65.48%)d45.74( 33.78%) 0.0000 0.0013 0.0604 0.0611 0.0134 -0.6757 -0.0143 0.3797 0.0066 -0.2316 0.4023 0.3170 0.0823 0.1922 0.1783 69. (0.00319) RY*( 3) C 2 s( 20.68%)p 2.70( 55.92%)d 1.13( 23.40%) 0.0000 -0.0098 0.4546 -0.0035 0.0534 0.5709 0.0339 0.3179 -0.0099 -0.3580 -0.0292 0.1269 0.1059 0.2813 0.3560 70. (0.00241) RY*( 4) C 2 s( 8.80%)p 4.37( 38.45%)d 6.00( 52.75%) 0.0000 0.0024 0.2963 0.0140 0.0102 0.1907 -0.0108 -0.3255 0.0475 0.4896 0.5103 0.4401 -0.1685 0.1821 -0.1089 71. (0.00155) RY*( 5) C 2 s( 42.70%)p 0.34( 14.71%)d 1.00( 42.59%) 0.0000 -0.0081 0.6465 0.0949 -0.0126 -0.1784 0.0156 0.3273 0.0292 0.0827 -0.2371 -0.0618 -0.3179 -0.2607 -0.4437 72. (0.00077) RY*( 6) C 2 s( 7.53%)p 2.65( 19.93%)d 9.63( 72.54%) 0.0000 0.0019 0.2697 0.0503 0.0088 -0.2352 0.0163 -0.0885 -0.0054 0.3685 -0.1815 -0.4371 0.3808 0.5958 0.0365 73. (0.00022) RY*( 7) C 2 s( 3.69%)p 2.01( 7.41%)d24.07( 88.89%) 0.0000 -0.0072 0.0426 0.1873 -0.0057 0.1909 -0.0268 0.0865 -0.0028 -0.1716 0.5471 -0.3242 0.5055 -0.2078 -0.4310 74. (0.00014) RY*( 8) C 2 s( 19.48%)p 0.47( 9.19%)d 3.66( 71.33%) 0.0000 -0.0030 0.2233 0.3808 0.0033 -0.0833 -0.0109 -0.0983 -0.0186 0.2735 -0.0441 0.0312 0.2922 -0.5612 0.5567 75. (0.00007) RY*( 9) C 2 s( 81.16%)p 0.03( 2.61%)d 0.20( 16.23%) 76. (0.00002) RY*(10) C 2 s( 2.35%)p 0.04( 0.10%)d41.48( 97.55%) 77. (0.00704) RY*( 1) C 3 s( 2.50%)p37.60( 93.88%)d 1.45( 3.62%) 0.0000 0.0002 0.1569 0.0191 -0.0109 -0.6016 0.0070 0.7541 -0.0007 0.0902 0.1542 0.0389 0.0778 -0.0241 0.0655 78. (0.00617) RY*( 2) C 3 s( 0.31%)p99.99( 98.37%)d 4.28( 1.33%) 0.0000 -0.0021 0.0523 0.0188 -0.0040 0.6350 -0.0176 0.4364 -0.0110 0.6241 -0.0667 -0.0632 0.0154 -0.0614 -0.0284 79. (0.00103) RY*( 3) C 3 s( 0.03%)p99.99( 94.19%)d99.99( 5.78%) 0.0000 0.0000 0.0124 -0.0099 -0.0082 -0.4359 -0.0070 -0.4376 0.0139 0.7484 -0.1134 -0.0150 0.0859 0.0743 0.1785 80. (0.00087) RY*( 4) C 3 s( 0.03%)p99.99( 5.03%)d99.99( 94.94%) 0.0000 0.0002 0.0183 -0.0011 -0.0038 0.1029 -0.0030 0.0963 0.0068 -0.1742 -0.4632 0.1288 0.1978 0.0329 0.8234 81. (0.00056) RY*( 5) C 3 s( 88.66%)p 0.02( 1.62%)d 0.11( 9.72%) 0.0000 0.0027 0.9415 -0.0141 0.0019 0.0601 -0.0134 -0.1032 -0.0051 -0.0420 -0.0699 0.0846 -0.1748 0.2292 -0.0450 82. (0.00016) RY*( 6) C 3 s( 0.03%)p29.76( 0.77%)d99.99( 99.20%) 0.0000 0.0011 0.0145 -0.0070 -0.0048 0.0414 -0.0016 0.0239 0.0086 -0.0731 0.0525 -0.5823 0.5625 0.5744 -0.0614 83. (0.00014) RY*( 7) C 3 s( 8.87%)p 0.20( 1.76%)d10.08( 89.37%) 0.0000 0.0012 0.2865 -0.0814 0.0133 0.0013 0.0178 -0.1206 0.0175 -0.0478 0.0960 -0.3657 0.3942 -0.7703 0.0446 84. (0.00009) RY*( 8) C 3 s( 6.41%)p 0.61( 3.90%)d13.98( 89.68%) 85. (0.00003) RY*( 9) C 3 s( 89.41%)p 0.01( 0.66%)d 0.11( 9.93%) 86. (0.00002) RY*(10) C 3 s( 3.81%)p 0.01( 0.04%)d25.24( 96.15%) 87. (0.00705) RY*( 1) C 4 s( 0.07%)p99.99( 97.36%)d37.49( 2.57%) 0.0000 -0.0035 0.0169 0.0197 0.0093 -0.2284 0.0217 0.8925 0.0173 0.3522 -0.0658 0.0300 -0.0950 0.1049 -0.0221 88. (0.00444) RY*( 2) C 4 s( 0.71%)p99.99( 98.01%)d 1.79( 1.28%) 0.0000 -0.0118 0.0809 0.0209 -0.0361 0.8554 0.0227 0.0072 -0.0075 0.4964 0.0297 0.0473 -0.0361 0.0909 0.0093 89. (0.00103) RY*( 3) C 4 s( 0.02%)p99.99( 32.77%)d99.99( 67.21%) 0.0000 -0.0002 0.0111 0.0054 -0.0087 -0.2678 -0.0099 -0.2402 0.0173 0.4448 0.2158 -0.4426 0.3081 0.4219 -0.3959 90. (0.00051) RY*( 4) C 4 s( 0.12%)p99.99( 62.74%)d99.99( 37.13%) 0.0000 0.0003 0.0348 0.0057 0.0001 0.3500 -0.0006 0.3400 -0.0013 -0.6240 0.0390 -0.3467 0.3310 0.3633 -0.0894 91. (0.00028) RY*( 5) C 4 s( 93.47%)p 0.01( 0.71%)d 0.06( 5.81%) 0.0000 0.0064 0.9654 0.0517 0.0064 -0.0777 -0.0247 0.0005 -0.0099 -0.0180 0.1913 -0.0015 0.0460 -0.0872 0.1087 92. (0.00010) RY*( 6) C 4 s( 1.47%)p 0.56( 0.82%)d66.44( 97.71%) 0.0000 -0.0017 0.1168 -0.0324 -0.0323 0.0620 0.0040 0.0146 -0.0161 0.0528 -0.6221 -0.5361 -0.0199 -0.4844 -0.2602 93. (0.00003) RY*( 7) C 4 s( 2.21%)p 1.29( 2.85%)d42.93( 94.94%) 94. (0.00001) RY*( 8) C 4 s( 2.04%)p 0.49( 1.00%)d47.61( 96.96%) 95. (0.00001) RY*( 9) C 4 s( 99.61%)p 0.00( 0.09%)d 0.00( 0.31%) 96. (0.00000) RY*(10) C 4 s( 0.33%)p12.05( 3.97%)d99.99( 95.70%) 97. (0.00611) RY*( 1) C 5 s( 0.76%)p99.99( 95.03%)d 5.53( 4.21%) 0.0000 -0.0112 0.0816 0.0288 0.0252 0.8110 0.0064 0.1250 0.0180 0.5252 -0.0851 -0.1207 0.0277 -0.1358 -0.0330 98. (0.00357) RY*( 2) C 5 s( 0.14%)p99.99( 99.50%)d 2.56( 0.36%) 0.0000 0.0005 0.0375 0.0019 -0.0206 0.3304 0.0489 -0.8904 0.0150 -0.2998 -0.0344 0.0017 -0.0335 0.0338 -0.0125 99. (0.00070) RY*( 3) C 5 s( 0.02%)p99.99( 2.66%)d99.99( 97.32%) 0.0000 0.0000 0.0133 0.0003 0.0060 0.0708 0.0060 0.0717 -0.0110 -0.1276 -0.2502 -0.3918 0.5639 0.5246 0.4048 100. (0.00054) RY*( 4) C 5 s( 0.04%)p99.99( 91.39%)d99.99( 8.58%) 0.0000 0.0000 0.0189 0.0054 -0.0090 -0.4250 -0.0086 -0.4094 0.0147 0.7519 0.0602 -0.1609 0.1226 0.1647 -0.1188 101. (0.00026) RY*( 5) C 5 s( 94.75%)p 0.00( 0.38%)d 0.05( 4.87%) 0.0000 0.0044 0.9723 0.0461 -0.0218 -0.0376 -0.0045 0.0346 -0.0149 -0.0228 0.1434 0.0891 -0.0555 0.1084 0.0730 102. (0.00012) RY*( 6) C 5 s( 0.21%)p 2.25( 0.48%)d99.99( 99.31%) 0.0000 -0.0007 0.0373 0.0271 0.0116 -0.0147 -0.0324 0.0544 -0.0112 0.0173 -0.6701 -0.0087 -0.5232 0.4435 -0.2713 103. (0.00001) RY*( 7) C 5 s( 0.17%)p 9.98( 1.71%)d99.99( 98.12%) 104. (0.00001) RY*( 8) C 5 s( 99.79%)p 0.00( 0.08%)d 0.00( 0.13%) 105. (0.00000) RY*( 9) C 5 s( 3.56%)p 1.26( 4.48%)d25.81( 91.96%) 106. (0.00000) RY*(10) C 5 s( 0.60%)p 7.60( 4.60%)d99.99( 94.80%) 107. (0.00604) RY*( 1) C 6 s( 0.98%)p96.81( 94.67%)d 4.45( 4.35%) 0.0000 -0.0112 0.0926 0.0327 0.0229 0.7031 -0.0233 -0.6709 0.0006 0.0335 0.1723 0.0574 0.0704 -0.0074 0.0743 108. (0.00344) RY*( 2) C 6 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 -0.0001 0.0004 0.0005 0.0294 -0.5272 0.0307 -0.5826 0.0334 -0.6137 -0.0002 -0.0250 0.0238 -0.0438 -0.0018 109. (0.00091) RY*( 3) C 6 s( 0.00%)p 1.00( 1.09%)d90.62( 98.90%) 0.0000 0.0001 0.0067 0.0010 -0.0048 0.0447 -0.0045 0.0447 0.0083 -0.0825 -0.4810 0.1554 0.1743 -0.0021 0.8385 110. (0.00054) RY*( 4) C 6 s( 0.00%)p 1.00( 93.61%)d 0.07( 6.39%) 0.0000 0.0001 0.0051 -0.0019 0.0092 0.4306 0.0094 0.4126 -0.0164 -0.7616 0.0482 0.1116 -0.1491 -0.1418 -0.0820 111. (0.00018) RY*( 5) C 6 s( 92.96%)p 0.00( 0.26%)d 0.07( 6.78%) 0.0000 0.0058 0.9642 -0.0002 -0.0202 -0.0325 0.0172 0.0290 -0.0016 0.0044 -0.1461 -0.1649 -0.1324 -0.0245 -0.0329 112. (0.00012) RY*( 6) C 6 s( 0.21%)p 2.02( 0.42%)d99.99( 99.37%) 0.0000 0.0004 0.0448 -0.0079 0.0183 -0.0308 0.0214 -0.0303 0.0220 -0.0323 0.0371 0.4457 -0.4219 0.7842 0.0280 113. (0.00001) RY*( 7) C 6 s( 4.34%)p 0.27( 1.18%)d21.78( 94.48%) 114. (0.00001) RY*( 8) C 6 s( 1.67%)p 2.34( 3.91%)d56.48( 94.42%) 115. (0.00001) RY*( 9) C 6 s( 99.89%)p 0.00( 0.10%)d 0.00( 0.01%) 116. (0.00000) RY*(10) C 6 s( 0.00%)p 1.00( 5.38%)d17.60( 94.62%) 117. (0.00643) RY*( 1) C 7 s( 0.92%)p99.99( 95.13%)d 4.29( 3.95%) 0.0000 -0.0113 0.0894 0.0327 -0.0022 -0.1291 -0.0271 -0.8176 -0.0160 -0.5150 -0.0663 0.0436 -0.1129 0.1411 -0.0232 118. (0.00365) RY*( 2) C 7 s( 0.17%)p99.99( 99.45%)d 2.16( 0.37%) 0.0000 -0.0002 0.0413 0.0040 -0.0495 0.8845 0.0178 -0.3317 -0.0180 0.3148 -0.0468 -0.0271 -0.0154 -0.0185 -0.0152 119. (0.00072) RY*( 3) C 7 s( 0.03%)p83.74( 2.13%)d99.99( 97.84%) 0.0000 0.0001 0.0156 0.0036 0.0063 0.0589 0.0055 0.0645 -0.0097 -0.1164 -0.2361 0.5445 -0.3902 -0.5267 0.4432 120. (0.00063) RY*( 4) C 7 s( 0.03%)p99.99( 92.64%)d99.99( 7.33%) 0.0000 0.0000 0.0157 0.0024 -0.0091 -0.4252 -0.0074 -0.4105 0.0155 0.7595 -0.1237 0.0514 0.0508 -0.0013 0.2298 121. (0.00027) RY*( 5) C 7 s( 94.29%)p 0.01( 0.48%)d 0.06( 5.23%) 0.0000 0.0050 0.9705 0.0317 -0.0006 -0.0152 0.0237 0.0618 0.0132 0.0075 0.1836 -0.0283 0.0804 -0.0725 0.0778 122. (0.00011) RY*( 6) C 7 s( 1.67%)p 0.32( 0.53%)d58.59( 97.80%) 0.0000 0.0013 0.1217 -0.0434 0.0323 -0.0584 -0.0088 0.0201 0.0133 -0.0128 -0.7003 -0.5177 -0.1202 -0.3606 -0.2740 123. (0.00001) RY*( 7) C 7 s( 99.68%)p 0.00( 0.09%)d 0.00( 0.22%) 124. (0.00001) RY*( 8) C 7 s( 0.07%)p27.34( 1.90%)d99.99( 98.03%) 125. (0.00001) RY*( 9) C 7 s( 2.76%)p 1.56( 4.31%)d33.63( 92.92%) 126. (0.00000) RY*(10) C 7 s( 0.43%)p 8.44( 3.63%)d99.99( 95.94%) 127. (0.00574) RY*( 1) C 8 s( 0.34%)p99.99( 96.01%)d10.62( 3.65%) 0.0000 -0.0066 0.0529 0.0242 -0.0269 -0.7850 0.0036 -0.1894 -0.0142 -0.5541 -0.0761 -0.1130 0.0330 -0.1272 -0.0250 128. (0.00337) RY*( 2) C 8 s( 0.25%)p99.99( 99.21%)d 2.21( 0.54%) 0.0000 -0.0129 0.0464 0.0116 -0.0088 0.3933 0.0379 -0.8792 0.0161 -0.2503 0.0526 0.0002 0.0354 -0.0310 0.0211 129. (0.00111) RY*( 3) C 8 s( 0.00%)p 1.00( 25.87%)d 2.87( 74.13%) 0.0000 -0.0002 -0.0008 0.0020 0.0023 -0.2237 0.0022 -0.2159 -0.0046 0.4025 -0.2296 -0.3423 0.4928 0.4477 0.3581 130. (0.00062) RY*( 4) C 8 s( 0.02%)p99.99( 70.74%)d99.99( 29.24%) 0.0000 -0.0004 0.0124 0.0041 -0.0061 -0.3773 -0.0066 -0.3552 0.0102 0.6624 0.0443 0.2622 -0.3090 -0.3517 -0.0503 131. (0.00026) RY*( 5) C 8 s( 94.28%)p 0.00( 0.37%)d 0.06( 5.35%) 0.0000 0.0049 0.9699 0.0443 0.0216 -0.0065 -0.0022 0.0521 0.0132 0.0168 0.1699 0.0801 -0.0137 0.1013 0.0883 132. (0.00011) RY*( 6) C 8 s( 0.25%)p 3.36( 0.86%)d99.99( 98.89%) 0.0000 0.0001 0.0459 -0.0209 -0.0074 -0.0211 0.0317 -0.0771 0.0141 -0.0301 -0.5225 0.0329 -0.5997 0.5600 -0.2041 133. (0.00004) RY*( 7) C 8 s( 2.71%)p 1.12( 3.02%)d34.83( 94.27%) 134. (0.00001) RY*( 8) C 8 s( 2.14%)p 0.84( 1.79%)d44.86( 96.07%) 135. (0.00001) RY*( 9) C 8 s( 99.80%)p 0.00( 0.07%)d 0.00( 0.13%) 136. (0.00001) RY*(10) C 8 s( 0.28%)p 8.49( 2.35%)d99.99( 97.38%) 137. (0.00116) RY*( 1) H 9 s(100.00%) -0.0016 1.0000 138. (0.00047) RY*( 1) H 10 s(100.00%) -0.0011 1.0000 139. (0.00046) RY*( 1) H 11 s(100.00%) -0.0011 1.0000 140. (0.00048) RY*( 1) H 12 s(100.00%) -0.0012 1.0000 141. (0.00105) RY*( 1) H 13 s(100.00%) -0.0023 1.0000 142. (0.00364) RY*( 1) O 14 s( 0.81%)p99.99( 97.43%)d 2.19( 1.77%) 0.0000 0.0028 0.0897 -0.0016 -0.0146 -0.8814 0.0030 0.3048 -0.0061 -0.3229 -0.0924 -0.0781 -0.0409 -0.0157 -0.0333 143. (0.00043) RY*( 2) O 14 s( 7.13%)p12.68( 90.34%)d 0.35( 2.53%) 0.0000 0.0005 0.2401 0.1168 -0.0007 0.4457 -0.0056 0.5283 0.0006 -0.6524 0.0161 -0.0652 0.0569 0.1313 -0.0175 144. (0.00038) RY*( 3) O 14 s( 67.71%)p 0.11( 7.68%)d 0.36( 24.62%) 0.0000 0.0113 0.8165 -0.1012 0.0024 -0.0184 -0.0316 -0.0363 -0.0171 0.2717 0.0473 -0.0728 -0.3813 0.2899 0.0958 145. (0.00015) RY*( 4) O 14 s( 15.00%)p 2.54( 38.16%)d 3.12( 46.84%) 0.0000 -0.0119 0.3867 0.0177 0.0138 -0.0773 0.0359 -0.5114 0.0310 -0.3341 0.3642 0.0184 0.4854 -0.2904 0.1246 146. (0.00008) RY*( 5) O 14 s( 37.35%)p 0.76( 28.36%)d 0.92( 34.29%) 147. (0.00005) RY*( 6) O 14 s( 15.37%)p 0.48( 7.39%)d 5.02( 77.24%) 148. (0.00001) RY*( 7) O 14 s( 4.45%)p 0.14( 0.62%)d21.35( 94.93%) 149. (0.00001) RY*( 8) O 14 s( 28.93%)p 0.64( 18.60%)d 1.81( 52.47%) 150. (0.00001) RY*( 9) O 14 s( 19.01%)p 0.64( 12.17%)d 3.62( 68.82%) 151. (0.00000) RY*(10) O 14 s( 4.30%)p 0.08( 0.36%)d22.18( 95.34%) 152. (0.00692) RY*( 1) C 15 s( 1.43%)p66.01( 94.51%)d 2.83( 4.06%) 0.0000 0.0079 0.1194 0.0025 0.0151 0.6099 0.0148 0.6733 -0.0069 -0.3455 -0.0904 0.0777 0.1368 -0.0232 0.0843 153. (0.00472) RY*( 2) C 15 s( 0.82%)p99.99( 97.15%)d 2.48( 2.03%) 0.0000 -0.0061 0.0900 -0.0076 -0.0022 0.0033 0.0045 -0.4655 0.0271 -0.8683 -0.0477 -0.0549 -0.0539 0.0317 0.1054 154. (0.00259) RY*( 3) C 15 s( 8.45%)p10.62( 89.68%)d 0.22( 1.87%) 0.0000 -0.0106 0.2898 0.0190 -0.0271 -0.7537 0.0011 0.5177 0.0015 -0.2448 0.0094 -0.0188 -0.0771 -0.1062 0.0327 155. (0.00108) RY*( 4) C 15 s( 73.27%)p 0.09( 6.82%)d 0.27( 19.91%) 0.0000 0.0020 0.8556 0.0255 -0.0068 0.1323 -0.0095 -0.1564 0.0049 0.1616 0.2610 0.1981 -0.0542 0.2977 0.0115 156. (0.00093) RY*( 5) C 15 s( 11.40%)p 0.13( 1.44%)d 7.64( 87.15%) 0.0000 0.0017 0.3377 0.0021 -0.0139 0.0570 0.0054 -0.0818 -0.0024 0.0654 -0.2741 -0.6863 0.3714 -0.2978 -0.3144 157. (0.00025) RY*( 6) C 15 s( 1.77%)p 1.88( 3.31%)d53.72( 94.92%) 0.0000 0.0021 0.1093 -0.0756 -0.0049 0.0679 -0.0097 0.0025 -0.0320 0.1655 -0.3544 -0.3551 -0.4538 0.0110 0.7011 158. (0.00013) RY*( 7) C 15 s( 3.40%)p 0.76( 2.60%)d27.62( 94.00%) 0.0000 0.0085 0.1806 -0.0365 -0.0120 0.0777 0.0161 -0.1304 0.0035 0.0501 -0.2553 0.4625 -0.2423 -0.7708 -0.0902 159. (0.00007) RY*( 8) C 15 s( 1.62%)p 2.65( 4.28%)d58.21( 94.10%) 160. (0.00003) RY*( 9) C 15 s( 97.50%)p 0.00( 0.09%)d 0.02( 2.41%) 161. (0.00003) RY*(10) C 15 s( 0.40%)p 0.97( 0.38%)d99.99( 99.22%) 162. (0.00639) RY*( 1) C 16 s( 0.05%)p99.99( 96.70%)d59.80( 3.25%) 0.0000 -0.0050 0.0149 0.0172 0.0120 0.4112 0.0226 0.8108 0.0168 0.3735 -0.0132 -0.1023 -0.1332 0.0515 0.0378 163. (0.00387) RY*( 2) C 16 s( 0.71%)p99.99( 98.04%)d 1.77( 1.25%) 0.0000 -0.0141 0.0803 0.0207 0.0198 -0.3424 0.0159 -0.2504 -0.0325 0.8937 -0.0651 -0.0436 0.0083 0.0243 0.0758 164. (0.00091) RY*( 3) C 16 s( 0.54%)p63.06( 33.85%)d99.99( 65.61%) 0.0000 0.0025 0.0730 0.0060 0.0127 0.4962 -0.0109 -0.2916 0.0077 0.0833 -0.0617 -0.4457 0.4372 0.4318 -0.2757 165. (0.00063) RY*( 4) C 16 s( 0.49%)p99.99( 62.24%)d76.68( 37.27%) 0.0000 -0.0028 0.0683 0.0138 -0.0042 -0.6579 -0.0014 0.4096 -0.0050 -0.1475 0.0793 -0.1725 0.3115 0.4593 -0.1693 166. (0.00028) RY*( 5) C 16 s( 93.95%)p 0.01( 0.84%)d 0.06( 5.21%) 0.0000 0.0061 0.9673 0.0619 -0.0189 0.0395 -0.0176 0.0232 -0.0044 -0.0750 -0.1254 0.1290 0.0722 -0.0796 0.0905 167. (0.00010) RY*( 6) C 16 s( 1.75%)p 0.65( 1.14%)d55.39( 97.11%) 168. (0.00004) RY*( 7) C 16 s( 7.67%)p 0.46( 3.53%)d11.57( 88.80%) 169. (0.00001) RY*( 8) C 16 s( 1.53%)p 0.70( 1.07%)d63.79( 97.41%) 170. (0.00001) RY*( 9) C 16 s( 0.80%)p 3.36( 2.69%)d99.99( 96.51%) 171. (0.00001) RY*(10) C 16 s( 92.57%)p 0.00( 0.19%)d 0.08( 7.24%) 172. (0.00624) RY*( 1) C 17 s( 0.82%)p99.99( 95.09%)d 4.99( 4.09%) 0.0000 -0.0116 0.0845 0.0306 -0.0089 -0.2128 0.0018 0.0790 0.0311 0.9478 0.0886 0.0617 0.0009 -0.0348 -0.1675 173. (0.00373) RY*( 2) C 17 s( 0.25%)p99.99( 99.40%)d 1.44( 0.36%) 0.0000 0.0000 0.0492 0.0068 0.0319 -0.5691 0.0443 -0.8142 0.0042 -0.0649 0.0101 -0.0316 -0.0460 0.0139 -0.0119 174. (0.00085) RY*( 3) C 17 s( 0.01%)p99.99( 2.34%)d99.99( 97.65%) 0.0000 0.0004 0.0088 -0.0069 -0.0067 0.1226 0.0048 -0.0847 -0.0022 0.0329 0.2766 0.1785 0.1555 0.9185 0.0156 175. (0.00059) RY*( 4) C 17 s( 0.23%)p99.99( 92.15%)d32.53( 7.62%) 0.0000 0.0008 0.0478 -0.0074 0.0171 0.7594 -0.0124 -0.5467 0.0035 0.2133 -0.0991 -0.1785 0.1181 -0.1137 -0.0875 176. (0.00026) RY*( 5) C 17 s( 94.25%)p 0.01( 0.68%)d 0.05( 5.08%) 0.0000 0.0046 0.9701 0.0374 0.0056 -0.0034 0.0004 0.0583 -0.0261 -0.0513 -0.1528 0.0246 0.0458 0.0295 0.1545 177. (0.00012) RY*( 6) C 17 s( 0.75%)p 0.70( 0.52%)d99.99( 98.73%) 0.0000 0.0007 0.0858 -0.0099 -0.0204 0.0441 -0.0289 0.0440 -0.0053 0.0057 0.1262 -0.5562 -0.7750 0.2008 -0.1456 178. (0.00000) RY*( 7) C 17 s( 0.02%)p99.99( 4.46%)d99.99( 95.52%) 179. (0.00001) RY*( 8) C 17 s( 99.89%)p 0.00( 0.09%)d 0.00( 0.02%) 180. (0.00001) RY*( 9) C 17 s( 2.15%)p 0.67( 1.43%)d44.86( 96.42%) 181. (0.00001) RY*(10) C 17 s( 1.69%)p 2.46( 4.16%)d55.77( 94.15%) 182. (0.00599) RY*( 1) C 18 s( 0.97%)p97.76( 94.74%)d 4.43( 4.30%) 0.0000 -0.0112 0.0922 0.0325 -0.0198 -0.6062 -0.0207 -0.6509 0.0128 0.3941 -0.0878 0.0724 0.1380 -0.0109 0.1042 183. (0.00341) RY*( 2) C 18 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0017 0.0004 -0.0051 0.0873 -0.0249 0.4539 -0.0486 0.8831 -0.0220 -0.0333 -0.0209 0.0129 0.0357 184. (0.00083) RY*( 3) C 18 s( 0.01%)p 1.00( 3.94%)d24.38( 96.05%) 0.0000 0.0001 0.0098 0.0014 -0.0053 0.1549 0.0043 -0.1174 -0.0011 0.0395 -0.2959 -0.6999 0.4223 -0.2945 -0.3435 185. (0.00064) RY*( 4) C 18 s( 0.02%)p99.99( 91.15%)d99.99( 8.84%) 0.0000 0.0003 0.0127 -0.0001 0.0180 0.7428 -0.0133 -0.5594 0.0053 0.2151 0.0917 0.1041 -0.0007 0.2605 0.0354 186. (0.00018) RY*( 5) C 18 s( 93.40%)p 0.00( 0.28%)d 0.07( 6.32%) 0.0000 0.0054 0.9664 0.0081 0.0157 0.0167 0.0179 0.0366 -0.0119 -0.0208 0.0161 -0.0313 -0.1763 0.0308 -0.1730 187. (0.00012) RY*( 6) C 18 s( 0.04%)p12.56( 0.45%)d99.99( 99.51%) 0.0000 0.0001 0.0189 -0.0015 0.0036 -0.0060 0.0167 -0.0235 0.0315 -0.0514 -0.3453 -0.5097 -0.4064 0.2473 0.6243 188. (0.00001) RY*( 7) C 18 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 189. (0.00002) RY*( 8) C 18 s( 0.08%)p14.48( 1.22%)d99.99( 98.70%) 190. (0.00000) RY*( 9) C 18 s( 0.30%)p16.47( 4.95%)d99.99( 94.75%) 191. (0.00000) RY*(10) C 18 s( 5.33%)p 0.72( 3.84%)d17.03( 90.82%) 192. (0.00618) RY*( 1) C 19 s( 0.80%)p99.99( 95.07%)d 5.14( 4.13%) 0.0000 -0.0116 0.0830 0.0319 -0.0138 -0.3696 -0.0235 -0.6996 -0.0172 -0.5689 -0.0323 -0.1220 -0.1408 0.0541 0.0507 193. (0.00366) RY*( 2) C 19 s( 0.11%)p99.99( 99.54%)d 3.24( 0.35%) 0.0000 -0.0008 0.0326 0.0037 0.0273 -0.4814 0.0196 -0.3786 -0.0432 0.7857 0.0267 -0.0072 -0.0262 0.0017 -0.0451 194. (0.00086) RY*( 3) C 19 s( 0.03%)p99.99( 4.87%)d99.99( 95.10%) 0.0000 0.0004 0.0179 -0.0029 0.0129 0.1770 -0.0096 -0.1229 0.0041 0.0442 -0.0156 -0.4838 0.5256 0.5972 -0.2893 195. (0.00064) RY*( 4) C 19 s( 0.08%)p99.99( 89.97%)d99.99( 9.95%) 0.0000 0.0006 0.0280 0.0002 0.0137 0.7476 -0.0100 -0.5510 0.0051 0.1922 0.0831 0.2342 -0.1528 0.0318 0.1156 196. (0.00023) RY*( 5) C 19 s( 93.48%)p 0.00( 0.38%)d 0.07( 6.14%) 0.0000 0.0049 0.9666 0.0223 0.0103 0.0039 0.0215 0.0550 0.0120 -0.0012 -0.0983 0.1506 0.1648 -0.0439 0.0003 197. (0.00011) RY*( 6) C 19 s( 1.29%)p 0.38( 0.48%)d76.30( 98.23%) 0.0000 0.0010 0.1105 -0.0256 -0.0165 0.0287 -0.0107 0.0269 0.0297 -0.0450 0.4773 -0.0188 -0.3677 -0.0621 -0.7843 198. (0.00001) RY*( 7) C 19 s( 3.62%)p 1.30( 4.72%)d25.30( 91.66%) 199. (0.00001) RY*( 8) C 19 s( 99.83%)p 0.00( 0.09%)d 0.00( 0.08%) 200. (0.00000) RY*( 9) C 19 s( 0.07%)p60.58( 4.22%)d99.99( 95.71%) 201. (0.00001) RY*(10) C 19 s( 0.74%)p 1.29( 0.96%)d99.99( 98.30%) 202. (0.00646) RY*( 1) C 20 s( 0.76%)p99.99( 95.55%)d 4.85( 3.69%) 0.0000 -0.0078 0.0811 0.0310 0.0099 0.2634 0.0015 -0.0171 -0.0271 -0.9407 0.0864 0.0530 0.0023 -0.0364 -0.1591 203. (0.00336) RY*( 2) C 20 s( 0.19%)p99.99( 98.97%)d 4.40( 0.84%) 0.0000 -0.0121 0.0409 0.0090 0.0227 -0.5472 0.0389 -0.8189 0.0067 -0.1328 -0.0025 0.0582 0.0687 0.0145 0.0068 204. (0.00098) RY*( 3) C 20 s( 0.12%)p99.99( 40.94%)d99.99( 58.94%) 0.0000 0.0036 0.0338 0.0087 0.0007 0.5203 -0.0017 -0.3403 -0.0008 0.1511 0.2203 0.2059 0.0403 0.7030 0.0514 205. (0.00072) RY*( 4) C 20 s( 0.37%)p99.99( 56.64%)d99.99( 43.00%) 0.0000 -0.0034 0.0598 0.0092 -0.0179 -0.5837 0.0096 0.4445 -0.0019 -0.1663 0.1718 0.0241 0.1506 0.6131 -0.0356 206. (0.00030) RY*( 5) C 20 s( 95.18%)p 0.00( 0.45%)d 0.05( 4.37%) 0.0000 0.0037 0.9738 0.0596 -0.0133 0.0246 0.0009 0.0217 0.0242 0.0515 -0.1134 -0.0450 -0.0077 -0.0294 0.1670 207. (0.00010) RY*( 6) C 20 s( 0.05%)p17.29( 0.93%)d99.99( 99.02%) 0.0000 -0.0027 -0.0105 0.0205 0.0198 -0.0371 0.0289 -0.0706 0.0073 -0.0404 0.0892 -0.5897 -0.7727 0.1927 -0.0190 208. (0.00002) RY*( 7) C 20 s( 0.08%)p29.90( 2.34%)d99.99( 97.59%) 209. (0.00002) RY*( 8) C 20 s( 99.86%)p 0.00( 0.09%)d 0.00( 0.05%) 210. (0.00002) RY*( 9) C 20 s( 0.94%)p 1.11( 1.04%)d99.99( 98.01%) 211. (0.00002) RY*(10) C 20 s( 2.49%)p 1.35( 3.35%)d37.78( 94.15%) 212. (0.00055) RY*( 1) H 21 s(100.00%) -0.0013 1.0000 213. (0.00048) RY*( 1) H 22 s(100.00%) -0.0011 1.0000 214. (0.00047) RY*( 1) H 23 s(100.00%) -0.0011 1.0000 215. (0.00048) RY*( 1) H 24 s(100.00%) -0.0011 1.0000 216. (0.00106) RY*( 1) H 25 s(100.00%) -0.0022 1.0000 217. (0.00258) RY*( 1) O 26 s( 0.35%)p99.99( 97.97%)d 4.72( 1.67%) 0.0000 -0.0016 0.0595 -0.0003 0.0035 0.6096 0.0019 0.3415 -0.0064 -0.7011 -0.0685 -0.0182 0.0767 0.0498 0.0578 218. (0.00155) RY*( 2) O 26 s( 3.14%)p29.30( 91.88%)d 1.59( 4.99%) 0.0000 0.0069 0.1768 -0.0069 0.0029 0.6896 -0.0011 0.0907 0.0043 0.6595 -0.0971 0.0584 -0.1283 0.1384 -0.0374 219. (0.00039) RY*( 3) O 26 s( 53.10%)p 0.76( 40.26%)d 0.13( 6.64%) 0.0000 -0.0106 0.7124 0.1526 -0.0089 -0.3311 0.0018 0.5396 -0.0034 0.0408 -0.2238 0.0548 -0.0330 -0.0387 -0.1038 220. (0.00008) RY*( 4) O 26 s( 32.22%)p 1.99( 64.14%)d 0.11( 3.64%) 221. (0.00001) RY*( 5) O 26 s( 99.71%)p 0.00( 0.28%)d 0.00( 0.00%) 222. (0.00001) RY*( 6) O 26 s( 8.72%)p 0.06( 0.54%)d10.40( 90.73%) 223. (0.00001) RY*( 7) O 26 s( 0.76%)p 0.50( 0.38%)d99.99( 98.86%) 224. (0.00001) RY*( 8) O 26 s( 0.47%)p 4.41( 2.07%)d99.99( 97.46%) 225. (0.00001) RY*( 9) O 26 s( 0.01%)p 1.00( 2.34%)d41.76( 97.65%) 226. (0.00001) RY*(10) O 26 s( 1.56%)p 0.35( 0.54%)d62.91( 97.90%) 227. (0.00255) RY*( 1) H 27 s(100.00%) 0.0119 0.9999 228. (0.00133) RY*( 1) H 28 s(100.00%) -0.0036 1.0000 229. (0.05614) BD*( 1) C 1 - C 2 ( 49.82%) 0.7059* C 1 s( 25.29%)p 2.95( 74.56%)d 0.01( 0.15%) -0.0002 -0.5029 -0.0072 -0.0002 -0.7173 -0.0095 -0.0911 -0.0075 -0.4715 0.0155 -0.0038 -0.0301 -0.0011 -0.0233 -0.0009 ( 50.18%) -0.7084* C 2 s( 33.79%)p 1.96( 66.08%)d 0.00( 0.13%) 0.0000 -0.5807 -0.0272 -0.0021 0.6661 -0.0202 0.0499 -0.0193 0.4623 -0.0046 -0.0065 -0.0283 -0.0036 -0.0211 -0.0008 230. (0.03150) BD*( 1) C 1 - C 15 ( 50.95%) 0.7138* C 1 s( 28.37%)p 2.52( 71.50%)d 0.00( 0.12%) 0.0001 0.5326 -0.0074 0.0012 -0.5229 -0.0149 -0.5713 0.0032 0.3390 -0.0091 0.0242 -0.0126 -0.0198 -0.0073 -0.0044 ( 49.05%) -0.7004* C 15 s( 30.63%)p 2.26( 69.26%)d 0.00( 0.10%) 0.0001 0.5534 0.0099 -0.0023 0.5088 -0.0240 0.5667 -0.0090 -0.3345 -0.0074 0.0244 -0.0136 -0.0140 -0.0015 -0.0069 231. (0.01896) BD*( 1) C 1 - O 26 ( 65.98%) 0.8123* C 1 s( 21.38%)p 3.66( 78.28%)d 0.02( 0.34%) -0.0002 0.4612 -0.0338 -0.0034 -0.4044 -0.0240 0.7848 0.0277 -0.0270 -0.0346 -0.0395 0.0004 0.0001 -0.0310 -0.0292 ( 34.02%) -0.5833* O 26 s( 30.42%)p 2.28( 69.44%)d 0.00( 0.14%) 0.0001 0.5516 0.0007 0.0000 0.3724 -0.0063 -0.7449 -0.0018 0.0252 -0.0085 -0.0290 0.0102 -0.0106 -0.0088 -0.0153 232. (0.02075) BD*( 1) C 1 - H 28 ( 38.68%) 0.6219* C 1 s( 24.86%)p 3.02( 75.00%)d 0.01( 0.14%) 0.0003 -0.4982 -0.0174 -0.0004 -0.2115 0.0136 0.2112 -0.0387 0.8117 -0.0119 0.0030 0.0178 -0.0194 -0.0028 -0.0263 ( 61.32%) -0.7831* H 28 s(100.00%) -1.0000 -0.0036 233. (0.04630) BD*( 1) C 2 - C 3 ( 51.87%) 0.7202* C 2 s( 36.57%)p 1.73( 63.31%)d 0.00( 0.12%) 0.0000 0.6047 0.0029 -0.0012 0.5516 0.0018 -0.5728 0.0057 0.0261 0.0028 -0.0296 -0.0032 -0.0019 -0.0046 -0.0167 ( 48.13%) -0.6938* C 3 s( 30.61%)p 2.26( 69.29%)d 0.00( 0.10%) -0.0001 0.5532 0.0041 -0.0019 -0.5870 0.0082 0.5897 -0.0015 -0.0218 0.0032 -0.0278 0.0012 -0.0020 -0.0003 -0.0162 234. (0.00764) BD*( 1) C 2 - O 14 ( 66.36%) 0.8146* C 2 s( 29.56%)p 2.38( 70.24%)d 0.01( 0.19%) -0.0002 0.5414 -0.0497 -0.0034 0.0920 0.0086 0.6819 0.0562 0.4734 0.0406 0.0097 -0.0001 0.0335 -0.0266 0.0014 ( 33.64%) -0.5800* O 14 s( 42.99%)p 1.32( 56.59%)d 0.01( 0.43%) 0.0000 0.6556 -0.0027 -0.0025 -0.0719 -0.0001 -0.6228 -0.0074 -0.4156 -0.0053 0.0101 0.0059 0.0516 -0.0381 -0.0022 235. (0.10699) BD*( 2) C 2 - O 14 ( 72.25%) 0.8500* C 2 s( 0.01%)p 1.00( 99.66%)d 0.00( 0.33%) 0.0000 -0.0075 0.0040 -0.0005 -0.4900 0.0210 -0.4456 0.0144 0.7461 -0.0249 -0.0264 -0.0123 0.0198 0.0179 0.0420 ( 27.75%) -0.5267* O 14 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 -0.0021 0.0009 0.0012 -0.4960 0.0004 -0.4417 0.0000 0.7446 0.0008 0.0308 0.0119 -0.0234 -0.0193 -0.0492 236. (0.01979) BD*( 1) C 3 - C 4 ( 48.47%) 0.6962* C 3 s( 34.40%)p 1.90( 65.52%)d 0.00( 0.08%) 0.0002 -0.5865 0.0020 -0.0010 -0.6636 -0.0057 -0.1269 -0.0101 -0.4455 -0.0093 -0.0070 -0.0219 -0.0048 -0.0153 0.0014 ( 51.53%) -0.7178* C 4 s( 34.02%)p 1.94( 65.88%)d 0.00( 0.09%) 0.0001 -0.5832 0.0087 -0.0011 0.6733 0.0217 0.1092 -0.0148 0.4392 0.0035 -0.0073 -0.0239 -0.0056 -0.0164 0.0014 237. (0.02036) BD*( 1) C 3 - C 8 ( 48.87%) 0.6991* C 3 s( 34.92%)p 1.86( 65.00%)d 0.00( 0.08%) 0.0003 -0.5909 0.0056 -0.0007 0.1029 0.0115 0.6722 0.0067 0.4327 0.0096 -0.0057 -0.0036 -0.0224 0.0163 0.0012 ( 51.13%) -0.7151* C 8 s( 34.37%)p 1.91( 65.54%)d 0.00( 0.09%) 0.0001 -0.5862 0.0081 -0.0011 -0.0611 0.0161 -0.6942 -0.0214 -0.4112 -0.0033 -0.0041 -0.0031 -0.0232 0.0184 0.0031 238. (0.37452) BD*( 2) C 3 - C 8 ( 44.44%) 0.6666* C 3 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0081 -0.0016 0.0000 -0.4510 0.0067 -0.4278 0.0054 0.7830 -0.0116 0.0050 0.0053 -0.0080 -0.0072 -0.0098 ( 55.56%) -0.7454* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0050 -0.0020 -0.0005 -0.4390 0.0052 -0.4256 0.0059 0.7907 -0.0110 -0.0135 0.0044 0.0050 0.0000 0.0233 239. (0.01279) BD*( 1) C 4 - C 5 ( 49.85%) 0.7061* C 4 s( 35.56%)p 1.81( 64.35%)d 0.00( 0.09%) 0.0000 -0.5962 0.0115 -0.0001 -0.5832 -0.0359 0.5481 -0.0068 -0.0321 -0.0240 0.0258 -0.0002 -0.0002 0.0011 0.0150 ( 50.15%) -0.7082* C 5 s( 35.16%)p 1.84( 64.75%)d 0.00( 0.09%) 0.0001 -0.5928 0.0095 -0.0008 0.5682 -0.0003 -0.5681 -0.0385 0.0106 -0.0212 0.0259 -0.0021 0.0015 -0.0022 0.0150 240. (0.28396) BD*( 2) C 4 - C 5 ( 53.58%) 0.7320* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0020 0.0003 0.0002 0.4445 -0.0085 0.4291 -0.0079 -0.7855 0.0152 -0.0077 -0.0118 0.0174 0.0160 0.0125 ( 46.42%) -0.6814* C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0015 0.0001 -0.0001 0.4438 -0.0125 0.4308 -0.0120 -0.7848 0.0224 -0.0083 0.0144 -0.0090 -0.0132 0.0154 241. (0.01058) BD*( 1) C 4 - H 13 ( 36.98%) 0.6081* C 4 s( 30.37%)p 2.29( 69.53%)d 0.00( 0.10%) 0.0003 -0.5509 -0.0153 0.0009 -0.0791 -0.0019 -0.7080 0.0162 -0.4330 0.0076 -0.0035 -0.0025 -0.0238 0.0195 0.0035 ( 63.02%) -0.7939* H 13 s(100.00%) -1.0000 -0.0023 242. (0.01421) BD*( 1) C 5 - C 6 ( 50.08%) 0.7077* C 5 s( 34.90%)p 1.86( 65.01%)d 0.00( 0.09%) -0.0001 0.5907 -0.0090 0.0004 -0.0651 0.0293 -0.6868 -0.0334 -0.4150 -0.0018 0.0054 0.0037 0.0233 -0.0177 -0.0023 ( 49.92%) -0.7065* C 6 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0001 0.5922 -0.0086 0.0005 0.1000 0.0343 0.6740 0.0098 0.4269 0.0250 0.0032 0.0023 0.0230 -0.0188 -0.0033 243. (0.01000) BD*( 1) C 5 - H 12 ( 38.10%) 0.6172* C 5 s( 29.90%)p 2.34( 70.00%)d 0.00( 0.10%) 0.0003 -0.5466 -0.0151 0.0009 -0.6883 0.0134 -0.1274 0.0021 -0.4581 0.0086 -0.0068 -0.0247 -0.0048 -0.0178 0.0019 ( 61.90%) -0.7868* H 12 s(100.00%) -1.0000 -0.0012 244. (0.01392) BD*( 1) C 6 - C 7 ( 50.01%) 0.7072* C 6 s( 35.08%)p 1.85( 64.83%)d 0.00( 0.09%) -0.0001 0.5922 -0.0089 0.0004 -0.6541 -0.0082 -0.1386 -0.0355 -0.4465 -0.0239 0.0053 0.0235 0.0038 0.0175 -0.0021 ( 49.99%) -0.7070* C 7 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5921 -0.0087 0.0008 0.6689 0.0342 0.1070 -0.0281 0.4331 0.0041 0.0075 0.0234 0.0054 0.0162 -0.0014 245. (0.31612) BD*( 2) C 6 - C 7 ( 52.73%) 0.7262* C 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0009 -0.0004 -0.0002 -0.4452 0.0115 -0.4300 0.0114 0.7844 -0.0209 0.0062 -0.0165 0.0120 0.0161 -0.0117 ( 47.27%) -0.6875* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0020 -0.0006 0.0000 -0.4431 0.0120 -0.4275 0.0118 0.7871 -0.0219 -0.0131 0.0014 0.0081 0.0032 0.0221 246. (0.00951) BD*( 1) C 6 - H 11 ( 38.16%) 0.6177* C 6 s( 29.79%)p 2.35( 70.11%)d 0.00( 0.10%) 0.0003 -0.5456 -0.0143 0.0007 -0.6011 0.0121 0.5822 -0.0120 -0.0226 0.0003 0.0279 -0.0013 0.0008 -0.0008 0.0162 ( 61.84%) -0.7864* H 11 s(100.00%) -1.0000 -0.0011 247. (0.01337) BD*( 1) C 7 - C 8 ( 50.41%) 0.7100* C 7 s( 35.03%)p 1.85( 64.88%)d 0.00( 0.09%) -0.0001 0.5917 -0.0105 0.0005 -0.5873 -0.0383 0.5484 -0.0022 -0.0343 -0.0231 -0.0261 0.0007 -0.0002 -0.0006 -0.0151 ( 49.59%) -0.7042* C 8 s( 35.56%)p 1.81( 64.36%)d 0.00( 0.09%) -0.0001 0.5962 -0.0097 0.0001 0.5700 -0.0026 -0.5627 -0.0362 0.0174 -0.0208 -0.0252 0.0025 -0.0016 0.0027 -0.0146 248. (0.00974) BD*( 1) C 7 - H 10 ( 38.14%) 0.6176* C 7 s( 29.86%)p 2.35( 70.04%)d 0.00( 0.10%) -0.0003 0.5462 0.0155 -0.0010 -0.0873 0.0021 -0.7091 0.0136 -0.4356 0.0090 0.0047 0.0033 0.0243 -0.0192 -0.0030 ( 61.86%) -0.7865* H 10 s(100.00%) 1.0000 0.0011 249. (0.01102) BD*( 1) C 8 - H 9 ( 38.06%) 0.6169* C 8 s( 30.01%)p 2.33( 69.89%)d 0.00( 0.10%) -0.0003 0.5476 0.0140 -0.0009 -0.6905 0.0180 -0.1333 -0.0083 -0.4515 0.0066 0.0072 0.0247 0.0050 0.0180 -0.0026 ( 61.94%) -0.7870* H 9 s(100.00%) 1.0000 0.0016 250. (0.02173) BD*( 1) C 15 - C 16 ( 49.08%) 0.7006* C 15 s( 34.09%)p 1.93( 65.82%)d 0.00( 0.09%) 0.0002 -0.5839 0.0061 -0.0011 0.1813 -0.0003 -0.0586 -0.0113 -0.7883 -0.0184 0.0004 0.0107 -0.0036 -0.0014 -0.0271 ( 50.92%) -0.7136* C 16 s( 34.68%)p 1.88( 65.23%)d 0.00( 0.09%) 0.0001 -0.5889 0.0072 -0.0014 -0.2104 -0.0141 0.0406 -0.0156 0.7783 0.0155 0.0004 0.0124 -0.0044 -0.0015 -0.0267 251. (0.02041) BD*( 1) C 15 - C 20 ( 49.11%) 0.7008* C 15 s( 35.20%)p 1.84( 64.72%)d 0.00( 0.08%) 0.0002 -0.5932 0.0065 -0.0012 0.2970 -0.0001 0.5863 0.0060 0.4635 0.0215 -0.0136 -0.0106 -0.0210 0.0098 0.0008 ( 50.89%) -0.7134* C 20 s( 35.12%)p 1.84( 64.79%)d 0.00( 0.09%) 0.0000 -0.5926 0.0075 -0.0015 -0.3377 -0.0158 -0.5851 -0.0246 -0.4367 0.0073 -0.0149 -0.0116 -0.0208 0.0085 0.0001 252. (0.34807) BD*( 2) C 15 - C 20 ( 49.80%) 0.7057* C 15 s( 0.02%)p99.99( 99.92%)d 3.20( 0.06%) 0.0000 0.0003 0.0135 0.0003 0.7864 -0.0148 -0.5750 0.0074 0.2235 -0.0006 -0.0088 -0.0049 -0.0030 -0.0218 -0.0013 ( 50.20%) -0.7085* C 20 s( 0.01%)p99.99( 99.92%)d 6.18( 0.07%) -0.0001 -0.0081 0.0069 0.0012 0.7775 -0.0182 -0.5934 0.0087 0.2051 -0.0032 0.0065 0.0194 -0.0124 0.0084 0.0082 253. (0.01326) BD*( 1) C 16 - C 17 ( 49.70%) 0.7050* C 16 s( 35.47%)p 1.82( 64.44%)d 0.00( 0.09%) 0.0001 -0.5955 0.0119 -0.0002 0.4961 0.0102 0.5281 -0.0020 -0.3429 -0.0419 -0.0219 0.0119 0.0131 0.0024 0.0083 ( 50.30%) -0.7092* C 17 s( 35.18%)p 1.84( 64.73%)d 0.00( 0.09%) 0.0001 -0.5930 0.0098 -0.0006 -0.4982 -0.0186 -0.5469 -0.0341 0.3132 -0.0211 -0.0212 0.0140 0.0146 0.0013 0.0062 254. (0.31128) BD*( 2) C 16 - C 17 ( 50.20%) 0.7085* C 16 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0014 -0.0042 -0.0008 -0.7793 0.0161 0.5780 -0.0091 -0.2396 0.0025 0.0093 0.0067 0.0026 0.0247 0.0025 ( 49.80%) -0.7057* C 17 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0010 -0.0012 -0.0002 -0.7804 0.0208 0.5798 -0.0153 -0.2307 0.0052 0.0014 0.0153 -0.0156 -0.0146 0.0096 255. (0.01100) BD*( 1) C 16 - H 25 ( 37.87%) 0.6154* C 16 s( 29.79%)p 2.35( 70.11%)d 0.00( 0.10%) 0.0004 -0.5456 -0.0152 0.0012 -0.3171 0.0140 -0.6193 0.0146 -0.4655 0.0013 -0.0163 -0.0115 -0.0224 0.0104 0.0012 ( 62.13%) -0.7882* H 25 s(100.00%) -1.0000 -0.0022 256. (0.01398) BD*( 1) C 17 - C 18 ( 50.00%) 0.7071* C 17 s( 35.05%)p 1.85( 64.86%)d 0.00( 0.09%) -0.0001 0.5920 -0.0086 0.0007 -0.3174 -0.0277 -0.5985 -0.0311 -0.4332 0.0144 0.0142 0.0109 0.0218 -0.0101 0.0003 ( 50.00%) -0.7071* C 18 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5922 -0.0086 0.0006 0.3030 -0.0077 0.5808 0.0065 0.4662 0.0428 0.0158 0.0110 0.0206 -0.0100 -0.0018 257. (0.00968) BD*( 1) C 17 - H 24 ( 38.28%) 0.6187* C 17 s( 29.72%)p 2.36( 70.18%)d 0.00( 0.10%) 0.0003 -0.5449 -0.0150 0.0010 0.1989 -0.0038 -0.0561 0.0012 -0.8117 0.0162 0.0005 0.0126 -0.0036 -0.0013 -0.0292 ( 61.72%) -0.7856* H 24 s(100.00%) -1.0000 -0.0011 258. (0.01391) BD*( 1) C 18 - C 19 ( 50.09%) 0.7078* C 18 s( 35.09%)p 1.85( 64.82%)d 0.00( 0.09%) -0.0001 0.5923 -0.0090 0.0005 0.1782 -0.0147 -0.0676 -0.0303 -0.7810 -0.0284 -0.0002 -0.0127 0.0022 0.0015 0.0270 ( 49.91%) -0.7065* C 19 s( 35.18%)p 1.84( 64.73%)d 0.00( 0.09%) -0.0001 0.5930 -0.0086 0.0007 -0.1950 -0.0272 0.0299 -0.0273 0.7788 0.0216 -0.0005 -0.0107 0.0042 0.0009 0.0274 259. (0.32281) BD*( 2) C 18 - C 19 ( 49.96%) 0.7068* C 18 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0028 -0.0009 -0.0001 -0.7782 0.0214 0.5846 -0.0161 -0.2260 0.0058 -0.0003 0.0126 -0.0147 -0.0182 0.0081 ( 50.04%) -0.7074* C 19 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0004 -0.0015 -0.0005 -0.7776 0.0216 0.5887 -0.0156 -0.2176 0.0061 -0.0086 -0.0190 0.0106 -0.0116 -0.0090 260. (0.00969) BD*( 1) C 18 - H 23 ( 38.34%) 0.6192* C 18 s( 29.78%)p 2.35( 70.11%)d 0.00( 0.10%) 0.0003 -0.5455 -0.0144 0.0008 0.5187 -0.0098 0.5604 -0.0108 -0.3433 0.0064 -0.0232 0.0141 0.0151 0.0020 0.0077 ( 61.66%) -0.7853* H 23 s(100.00%) -1.0000 -0.0011 261. (0.01319) BD*( 1) C 19 - C 20 ( 50.37%) 0.7097* C 19 s( 35.06%)p 1.85( 64.84%)d 0.00( 0.09%) 0.0001 -0.5921 0.0096 -0.0004 -0.4975 -0.0120 -0.5292 -0.0012 0.3449 0.0424 -0.0224 0.0126 0.0133 0.0020 0.0081 ( 49.63%) -0.7045* C 20 s( 35.49%)p 1.82( 64.43%)d 0.00( 0.09%) 0.0001 -0.5956 0.0112 -0.0005 0.4945 0.0180 0.5485 0.0332 -0.3113 0.0231 -0.0208 0.0137 0.0146 0.0020 0.0061 262. (0.00962) BD*( 1) C 19 - H 22 ( 38.34%) 0.6192* C 19 s( 29.71%)p 2.36( 70.19%)d 0.00( 0.10%) -0.0003 0.5448 0.0149 -0.0008 -0.3280 0.0058 -0.6085 0.0118 -0.4731 0.0100 0.0159 0.0122 0.0228 -0.0103 -0.0003 ( 61.66%) -0.7853* H 22 s(100.00%) 1.0000 0.0011 263. (0.01056) BD*( 1) C 20 - H 21 ( 38.53%) 0.6208* C 20 s( 29.33%)p 2.41( 70.56%)d 0.00( 0.10%) -0.0004 0.5414 0.0151 -0.0016 0.1867 -0.0129 -0.0448 -0.0047 -0.8176 0.0129 -0.0004 -0.0127 0.0029 0.0014 0.0292 ( 61.47%) -0.7840* H 21 s(100.00%) 1.0000 0.0013 264. (0.02161) BD*( 1) O 26 - H 27 ( 23.51%) 0.4848* O 26 s( 23.03%)p 3.34( 76.82%)d 0.01( 0.15%) 0.0001 -0.4798 0.0082 -0.0029 -0.3399 0.0105 -0.5446 -0.0278 -0.5959 -0.0018 -0.0139 -0.0281 -0.0168 -0.0078 -0.0139 ( 76.49%) -0.8746* H 27 s(100.00%) -0.9999 0.0119 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 55.9 5.7 58.1 7.7 2.8 125.3 182.7 2.7 2. BD ( 1) C 1 - C 15 66.2 229.4 67.1 226.6 2.8 114.8 49.0 1.1 3. BD ( 1) C 1 - O 26 92.7 117.2 93.8 117.8 1.3 88.8 296.1 1.9 4. BD ( 1) C 1 - H 28 158.0 312.8 161.8 318.9 4.3 -- -- -- 5. BD ( 1) C 2 - C 3 89.0 313.4 87.9 314.3 1.5 91.3 134.5 1.2 7. BD ( 2) C 2 - O 14 56.0 83.1 138.5 42.6 90.1 138.3 41.7 89.8 8. BD ( 1) C 3 - C 4 56.9 10.4 56.3 11.6 1.1 122.3 187.7 2.4 9. BD ( 1) C 3 - C 8 121.6 263.2 122.7 260.4 2.6 60.0 86.4 3.2 10. BD ( 2) C 3 - C 8 121.6 263.2 38.5 223.6 90.2 142.3 44.1 90.6 11. BD ( 1) C 4 - C 5 88.5 315.9 86.1 318.8 3.8 89.3 133.1 3.6 12. BD ( 2) C 4 - C 5 88.5 315.9 141.8 44.0 90.1 38.3 224.2 90.1 14. BD ( 1) C 5 - C 6 121.6 263.1 120.0 267.2 3.8 57.0 78.9 3.9 16. BD ( 1) C 6 - C 7 123.1 190.5 124.5 194.7 3.8 58.3 6.4 3.7 17. BD ( 2) C 6 - C 7 123.1 190.5 141.7 44.0 90.2 38.1 224.0 90.0 19. BD ( 1) C 7 - C 8 91.8 136.1 93.9 138.9 3.5 90.2 313.5 3.4 22. BD ( 1) C 15 - C 16 14.5 165.3 13.5 158.9 1.9 164.1 353.7 2.6 23. BD ( 1) C 15 - C 20 124.0 241.4 126.2 243.4 2.8 58.6 59.9 2.9 24. BD ( 2) C 15 - C 20 124.0 241.4 76.9 323.7 91.0 101.9 142.4 89.3 25. BD ( 1) C 16 - C 17 65.9 227.2 62.2 226.1 3.8 110.6 48.3 3.7 26. BD ( 2) C 16 - C 17 65.9 227.2 76.0 323.3 89.7 76.6 323.4 90.0 28. BD ( 1) C 17 - C 18 124.0 242.2 120.3 241.3 3.8 52.3 63.3 3.8 30. BD ( 1) C 18 - C 19 166.1 345.3 166.8 329.1 3.8 15.5 179.3 3.9 31. BD ( 2) C 18 - C 19 166.1 345.3 103.1 143.1 89.8 77.4 322.8 90.3 33. BD ( 1) C 19 - C 20 114.1 47.3 117.8 46.2 3.8 69.6 228.6 3.9 36. BD ( 1) O 26 - H 27 45.1 50.7 47.8 60.1 7.3 -- -- -- 53. LP ( 1) O 14 -- -- 52.9 74.1 -- -- -- -- 54. LP ( 2) O 14 -- -- 109.5 155.0 -- -- -- -- 55. LP ( 1) O 26 -- -- 123.8 160.1 -- -- -- -- 56. LP ( 2) O 26 -- -- 133.7 26.6 -- -- -- -- 235. BD*( 2) C 2 - O 14 56.0 83.1 138.5 42.6 90.1 138.3 41.7 89.8 238. BD*( 2) C 3 - C 8 121.6 263.2 38.5 223.6 90.2 142.3 44.1 90.6 240. BD*( 2) C 4 - C 5 88.5 315.9 141.8 44.0 90.1 38.3 224.2 90.1 245. BD*( 2) C 6 - C 7 123.1 190.5 141.7 44.0 90.2 38.1 224.0 90.0 252. BD*( 2) C 15 - C 20 124.0 241.4 76.9 323.7 91.0 101.9 142.4 89.3 254. BD*( 2) C 16 - C 17 65.9 227.2 76.0 323.3 89.7 76.6 323.4 90.0 259. BD*( 2) C 18 - C 19 166.1 345.3 103.1 143.1 89.8 77.4 322.8 90.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 78. RY*( 2) C 3 3.16 2.25 0.076 1. BD ( 1) C 1 - C 2 /142. RY*( 1) O 14 2.60 2.48 0.072 1. BD ( 1) C 1 - C 2 /153. RY*( 2) C 15 0.71 2.20 0.035 1. BD ( 1) C 1 - C 2 /154. RY*( 3) C 15 1.14 1.90 0.042 1. BD ( 1) C 1 - C 2 /218. RY*( 2) O 26 0.98 2.29 0.043 1. BD ( 1) C 1 - C 2 /230. BD*( 1) C 1 - C 15 0.99 1.52 0.035 1. BD ( 1) C 1 - C 2 /232. BD*( 1) C 1 - H 28 0.53 1.55 0.026 1. BD ( 1) C 1 - C 2 /233. BD*( 1) C 2 - C 3 0.50 1.56 0.025 1. BD ( 1) C 1 - C 2 /236. BD*( 1) C 3 - C 4 2.57 1.69 0.059 1. BD ( 1) C 1 - C 2 /251. BD*( 1) C 15 - C 20 2.59 1.71 0.059 1. BD ( 1) C 1 - C 2 /252. BD*( 2) C 15 - C 20 1.51 1.03 0.039 2. BD ( 1) C 1 - C 15 / 69. RY*( 3) C 2 0.74 2.36 0.038 2. BD ( 1) C 1 - C 15 /162. RY*( 1) C 16 2.20 2.30 0.064 2. BD ( 1) C 1 - C 15 /202. RY*( 1) C 20 2.44 2.31 0.067 2. BD ( 1) C 1 - C 15 /217. RY*( 1) O 26 1.46 2.16 0.050 2. BD ( 1) C 1 - C 15 /229. BD*( 1) C 1 - C 2 0.74 1.45 0.029 2. BD ( 1) C 1 - C 15 /232. BD*( 1) C 1 - H 28 0.60 1.53 0.027 2. BD ( 1) C 1 - C 15 /234. BD*( 1) C 2 - O 14 1.09 1.68 0.038 2. BD ( 1) C 1 - C 15 /235. BD*( 2) C 2 - O 14 4.31 1.03 0.061 2. BD ( 1) C 1 - C 15 /250. BD*( 1) C 15 - C 16 2.69 1.69 0.060 2. BD ( 1) C 1 - C 15 /251. BD*( 1) C 15 - C 20 2.68 1.69 0.060 2. BD ( 1) C 1 - C 15 /253. BD*( 1) C 16 - C 17 2.65 1.70 0.060 2. BD ( 1) C 1 - C 15 /261. BD*( 1) C 19 - C 20 2.49 1.69 0.058 2. BD ( 1) C 1 - C 15 /264. BD*( 1) O 26 - H 27 0.78 1.56 0.031 3. BD ( 1) C 1 - O 26 /153. RY*( 2) C 15 0.55 2.41 0.033 3. BD ( 1) C 1 - O 26 /233. BD*( 1) C 2 - C 3 2.12 1.77 0.055 3. BD ( 1) C 1 - O 26 /251. BD*( 1) C 15 - C 20 0.76 1.92 0.034 3. BD ( 1) C 1 - O 26 /252. BD*( 2) C 15 - C 20 1.69 1.24 0.045 4. BD ( 1) C 1 - H 28 / 71. RY*( 5) C 2 0.55 2.68 0.034 4. BD ( 1) C 1 - H 28 /153. RY*( 2) C 15 1.07 2.05 0.042 4. BD ( 1) C 1 - H 28 /217. RY*( 1) O 26 1.05 2.02 0.041 4. BD ( 1) C 1 - H 28 /234. BD*( 1) C 2 - O 14 2.61 1.54 0.057 4. BD ( 1) C 1 - H 28 /235. BD*( 2) C 2 - O 14 4.14 0.90 0.055 4. BD ( 1) C 1 - H 28 /250. BD*( 1) C 15 - C 16 5.07 1.55 0.079 4. BD ( 1) C 1 - H 28 /264. BD*( 1) O 26 - H 27 1.92 1.42 0.047 5. BD ( 1) C 2 - C 3 / 57. RY*( 1) C 1 2.37 2.21 0.065 5. BD ( 1) C 2 - C 3 / 87. RY*( 1) C 4 2.79 2.32 0.072 5. BD ( 1) C 2 - C 3 /127. RY*( 1) C 8 1.98 2.39 0.062 5. BD ( 1) C 2 - C 3 /142. RY*( 1) O 14 1.28 2.52 0.051 5. BD ( 1) C 2 - C 3 /231. BD*( 1) C 1 - O 26 1.17 1.47 0.037 5. BD ( 1) C 2 - C 3 /234. BD*( 1) C 2 - O 14 0.83 1.74 0.034 5. BD ( 1) C 2 - C 3 /236. BD*( 1) C 3 - C 4 2.71 1.73 0.061 5. BD ( 1) C 2 - C 3 /237. BD*( 1) C 3 - C 8 2.99 1.73 0.064 5. BD ( 1) C 2 - C 3 /239. BD*( 1) C 4 - C 5 2.42 1.75 0.058 5. BD ( 1) C 2 - C 3 /247. BD*( 1) C 7 - C 8 2.20 1.74 0.055 6. BD ( 1) C 2 - O 14 / 67. RY*( 1) C 2 1.57 2.44 0.056 6. BD ( 1) C 2 - O 14 / 78. RY*( 2) C 3 1.10 2.77 0.049 6. BD ( 1) C 2 - O 14 /229. BD*( 1) C 1 - C 2 0.55 1.99 0.030 6. BD ( 1) C 2 - O 14 /233. BD*( 1) C 2 - C 3 1.22 2.08 0.045 6. BD ( 1) C 2 - O 14 /237. BD*( 1) C 3 - C 8 1.57 2.21 0.053 7. BD ( 2) C 2 - O 14 / 79. RY*( 3) C 3 0.75 1.53 0.030 7. BD ( 2) C 2 - O 14 /230. BD*( 1) C 1 - C 15 1.64 1.19 0.040 7. BD ( 2) C 2 - O 14 /232. BD*( 1) C 1 - H 28 1.39 1.22 0.037 7. BD ( 2) C 2 - O 14 /238. BD*( 2) C 3 - C 8 4.79 0.68 0.056 8. BD ( 1) C 3 - C 4 / 67. RY*( 1) C 2 2.44 1.99 0.062 8. BD ( 1) C 3 - C 4 / 97. RY*( 1) C 5 1.29 2.38 0.050 8. BD ( 1) C 3 - C 4 / 98. RY*( 2) C 5 2.25 1.80 0.057 8. BD ( 1) C 3 - C 4 /127. RY*( 1) C 8 0.67 2.41 0.036 8. BD ( 1) C 3 - C 4 /128. RY*( 2) C 8 1.22 1.92 0.044 8. BD ( 1) C 3 - C 4 /229. BD*( 1) C 1 - C 2 2.41 1.54 0.055 8. BD ( 1) C 3 - C 4 /233. BD*( 1) C 2 - C 3 2.68 1.63 0.059 8. BD ( 1) C 3 - C 4 /237. BD*( 1) C 3 - C 8 5.28 1.76 0.086 8. BD ( 1) C 3 - C 4 /239. BD*( 1) C 4 - C 5 3.01 1.78 0.065 8. BD ( 1) C 3 - C 4 /241. BD*( 1) C 4 - H 13 1.45 1.68 0.044 8. BD ( 1) C 3 - C 4 /243. BD*( 1) C 5 - H 12 2.75 1.66 0.061 8. BD ( 1) C 3 - C 4 /249. BD*( 1) C 8 - H 9 2.71 1.67 0.060 9. BD ( 1) C 3 - C 8 / 67. RY*( 1) C 2 0.63 2.00 0.032 9. BD ( 1) C 3 - C 8 / 68. RY*( 2) C 2 0.66 2.67 0.038 9. BD ( 1) C 3 - C 8 / 87. RY*( 1) C 4 1.33 2.36 0.050 9. BD ( 1) C 3 - C 8 /117. RY*( 1) C 7 1.52 2.39 0.054 9. BD ( 1) C 3 - C 8 /118. RY*( 2) C 7 2.11 1.81 0.055 9. BD ( 1) C 3 - C 8 /233. BD*( 1) C 2 - C 3 2.60 1.64 0.059 9. BD ( 1) C 3 - C 8 /234. BD*( 1) C 2 - O 14 1.99 1.77 0.053 9. BD ( 1) C 3 - C 8 /236. BD*( 1) C 3 - C 4 5.23 1.77 0.086 9. BD ( 1) C 3 - C 8 /241. BD*( 1) C 4 - H 13 2.24 1.69 0.055 9. BD ( 1) C 3 - C 8 /247. BD*( 1) C 7 - C 8 3.35 1.78 0.069 9. BD ( 1) C 3 - C 8 /248. BD*( 1) C 7 - H 10 2.58 1.67 0.059 9. BD ( 1) C 3 - C 8 /249. BD*( 1) C 8 - H 9 1.61 1.68 0.047 10. BD ( 2) C 3 - C 8 / 79. RY*( 3) C 3 0.55 1.32 0.027 10. BD ( 2) C 3 - C 8 / 89. RY*( 3) C 4 1.94 2.10 0.063 10. BD ( 2) C 3 - C 8 /119. RY*( 3) C 7 0.74 2.52 0.042 10. BD ( 2) C 3 - C 8 /120. RY*( 4) C 7 1.55 1.23 0.043 10. BD ( 2) C 3 - C 8 /130. RY*( 4) C 8 0.58 1.56 0.030 10. BD ( 2) C 3 - C 8 /235. BD*( 2) C 2 - O 14 28.63 0.52 0.116 10. BD ( 2) C 3 - C 8 /240. BD*( 2) C 4 - C 5 41.23 0.50 0.130 10. BD ( 2) C 3 - C 8 /245. BD*( 2) C 6 - C 7 34.30 0.49 0.117 11. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 3 2.53 2.52 0.071 11. BD ( 1) C 4 - C 5 / 78. RY*( 2) C 3 0.82 2.33 0.039 11. BD ( 1) C 4 - C 5 /107. RY*( 1) C 6 1.29 2.39 0.050 11. BD ( 1) C 4 - C 5 /108. RY*( 2) C 6 1.98 1.80 0.054 11. BD ( 1) C 4 - C 5 /233. BD*( 1) C 2 - C 3 3.70 1.65 0.070 11. BD ( 1) C 4 - C 5 /236. BD*( 1) C 3 - C 4 3.66 1.77 0.072 11. BD ( 1) C 4 - C 5 /241. BD*( 1) C 4 - H 13 1.67 1.69 0.047 11. BD ( 1) C 4 - C 5 /242. BD*( 1) C 5 - C 6 3.18 1.77 0.067 11. BD ( 1) C 4 - C 5 /243. BD*( 1) C 5 - H 12 1.53 1.68 0.045 11. BD ( 1) C 4 - C 5 /246. BD*( 1) C 6 - H 11 2.68 1.67 0.060 12. BD ( 2) C 4 - C 5 / 79. RY*( 3) C 3 1.47 1.32 0.043 12. BD ( 2) C 4 - C 5 / 89. RY*( 3) C 4 0.53 2.09 0.033 12. BD ( 2) C 4 - C 5 /109. RY*( 3) C 6 0.54 2.52 0.036 12. BD ( 2) C 4 - C 5 /110. RY*( 4) C 6 2.54 1.21 0.055 12. BD ( 2) C 4 - C 5 /238. BD*( 2) C 3 - C 8 38.00 0.47 0.120 12. BD ( 2) C 4 - C 5 /245. BD*( 2) C 6 - C 7 47.21 0.48 0.136 13. BD ( 1) C 4 - H 13 / 77. RY*( 1) C 3 2.06 2.30 0.062 13. BD ( 1) C 4 - H 13 / 97. RY*( 1) C 5 1.70 2.17 0.054 13. BD ( 1) C 4 - H 13 /236. BD*( 1) C 3 - C 4 1.53 1.55 0.043 13. BD ( 1) C 4 - H 13 /237. BD*( 1) C 3 - C 8 5.46 1.55 0.082 13. BD ( 1) C 4 - H 13 /239. BD*( 1) C 4 - C 5 1.45 1.57 0.043 13. BD ( 1) C 4 - H 13 /242. BD*( 1) C 5 - C 6 4.46 1.55 0.074 14. BD ( 1) C 5 - C 6 / 88. RY*( 2) C 4 3.12 1.93 0.069 14. BD ( 1) C 5 - C 6 /117. RY*( 1) C 7 1.28 2.39 0.049 14. BD ( 1) C 5 - C 6 /118. RY*( 2) C 7 2.12 1.81 0.056 14. BD ( 1) C 5 - C 6 /239. BD*( 1) C 4 - C 5 3.22 1.79 0.068 14. BD ( 1) C 5 - C 6 /241. BD*( 1) C 4 - H 13 2.71 1.69 0.060 14. BD ( 1) C 5 - C 6 /243. BD*( 1) C 5 - H 12 1.49 1.67 0.045 14. BD ( 1) C 5 - C 6 /244. BD*( 1) C 6 - C 7 3.06 1.77 0.066 14. BD ( 1) C 5 - C 6 /246. BD*( 1) C 6 - H 11 1.43 1.67 0.044 14. BD ( 1) C 5 - C 6 /248. BD*( 1) C 7 - H 10 2.80 1.67 0.061 15. BD ( 1) C 5 - H 12 / 87. RY*( 1) C 4 1.24 2.14 0.046 15. BD ( 1) C 5 - H 12 / 88. RY*( 2) C 4 0.59 1.71 0.028 15. BD ( 1) C 5 - H 12 /107. RY*( 1) C 6 1.69 2.17 0.054 15. BD ( 1) C 5 - H 12 /236. BD*( 1) C 3 - C 4 4.55 1.55 0.075 15. BD ( 1) C 5 - H 12 /239. BD*( 1) C 4 - C 5 1.35 1.57 0.041 15. BD ( 1) C 5 - H 12 /242. BD*( 1) C 5 - C 6 1.19 1.56 0.038 15. BD ( 1) C 5 - H 12 /244. BD*( 1) C 6 - C 7 4.30 1.56 0.073 16. BD ( 1) C 6 - C 7 / 97. RY*( 1) C 5 1.43 2.40 0.052 16. BD ( 1) C 6 - C 7 / 98. RY*( 2) C 5 1.90 1.81 0.053 16. BD ( 1) C 6 - C 7 /127. RY*( 1) C 8 1.61 2.42 0.056 16. BD ( 1) C 6 - C 7 /128. RY*( 2) C 8 1.71 1.93 0.052 16. BD ( 1) C 6 - C 7 /242. BD*( 1) C 5 - C 6 3.06 1.77 0.066 16. BD ( 1) C 6 - C 7 /243. BD*( 1) C 5 - H 12 2.75 1.67 0.061 16. BD ( 1) C 6 - C 7 /246. BD*( 1) C 6 - H 11 1.44 1.67 0.044 16. BD ( 1) C 6 - C 7 /247. BD*( 1) C 7 - C 8 3.26 1.78 0.068 16. BD ( 1) C 6 - C 7 /248. BD*( 1) C 7 - H 10 1.52 1.67 0.045 16. BD ( 1) C 6 - C 7 /249. BD*( 1) C 8 - H 9 2.75 1.68 0.061 17. BD ( 2) C 6 - C 7 / 99. RY*( 3) C 5 0.79 2.51 0.044 17. BD ( 2) C 6 - C 7 /100. RY*( 4) C 5 1.46 1.24 0.042 17. BD ( 2) C 6 - C 7 /130. RY*( 4) C 8 2.73 1.56 0.064 17. BD ( 2) C 6 - C 7 /238. BD*( 2) C 3 - C 8 50.84 0.48 0.140 17. BD ( 2) C 6 - C 7 /240. BD*( 2) C 4 - C 5 33.92 0.50 0.118 18. BD ( 1) C 6 - H 11 / 97. RY*( 1) C 5 1.71 2.18 0.055 18. BD ( 1) C 6 - H 11 /117. RY*( 1) C 7 1.69 2.18 0.054 18. BD ( 1) C 6 - H 11 /239. BD*( 1) C 4 - C 5 4.33 1.58 0.074 18. BD ( 1) C 6 - H 11 /242. BD*( 1) C 5 - C 6 1.16 1.56 0.038 18. BD ( 1) C 6 - H 11 /244. BD*( 1) C 6 - C 7 1.19 1.56 0.039 18. BD ( 1) C 6 - H 11 /247. BD*( 1) C 7 - C 8 4.46 1.57 0.075 19. BD ( 1) C 7 - C 8 / 77. RY*( 1) C 3 1.35 2.52 0.052 19. BD ( 1) C 7 - C 8 / 78. RY*( 2) C 3 2.20 2.33 0.064 19. BD ( 1) C 7 - C 8 /107. RY*( 1) C 6 1.23 2.39 0.049 19. BD ( 1) C 7 - C 8 /108. RY*( 2) C 6 2.05 1.80 0.054 19. BD ( 1) C 7 - C 8 /233. BD*( 1) C 2 - C 3 4.17 1.65 0.074 19. BD ( 1) C 7 - C 8 /237. BD*( 1) C 3 - C 8 4.01 1.77 0.075 19. BD ( 1) C 7 - C 8 /244. BD*( 1) C 6 - C 7 3.20 1.78 0.067 19. BD ( 1) C 7 - C 8 /246. BD*( 1) C 6 - H 11 2.63 1.67 0.059 19. BD ( 1) C 7 - C 8 /248. BD*( 1) C 7 - H 10 1.50 1.67 0.045 19. BD ( 1) C 7 - C 8 /249. BD*( 1) C 8 - H 9 1.75 1.68 0.048 20. BD ( 1) C 7 - H 10 /107. RY*( 1) C 6 1.70 2.17 0.054 20. BD ( 1) C 7 - H 10 /127. RY*( 1) C 8 1.63 2.21 0.054 20. BD ( 1) C 7 - H 10 /237. BD*( 1) C 3 - C 8 4.63 1.55 0.076 20. BD ( 1) C 7 - H 10 /242. BD*( 1) C 5 - C 6 4.30 1.56 0.073 20. BD ( 1) C 7 - H 10 /244. BD*( 1) C 6 - C 7 1.23 1.56 0.039 20. BD ( 1) C 7 - H 10 /247. BD*( 1) C 7 - C 8 1.30 1.56 0.040 21. BD ( 1) C 8 - H 9 / 77. RY*( 1) C 3 2.07 2.31 0.062 21. BD ( 1) C 8 - H 9 /117. RY*( 1) C 7 1.97 2.18 0.059 21. BD ( 1) C 8 - H 9 /236. BD*( 1) C 3 - C 4 5.03 1.56 0.079 21. BD ( 1) C 8 - H 9 /237. BD*( 1) C 3 - C 8 1.55 1.57 0.044 21. BD ( 1) C 8 - H 9 /244. BD*( 1) C 6 - C 7 4.32 1.57 0.074 21. BD ( 1) C 8 - H 9 /247. BD*( 1) C 7 - C 8 1.45 1.58 0.043 22. BD ( 1) C 15 - C 16 / 57. RY*( 1) C 1 2.56 2.23 0.068 22. BD ( 1) C 15 - C 16 /172. RY*( 1) C 17 1.43 2.38 0.052 22. BD ( 1) C 15 - C 16 /173. RY*( 2) C 17 2.16 1.80 0.056 22. BD ( 1) C 15 - C 16 /202. RY*( 1) C 20 0.84 2.40 0.040 22. BD ( 1) C 15 - C 16 /203. RY*( 2) C 20 1.05 1.85 0.040 22. BD ( 1) C 15 - C 16 /230. BD*( 1) C 1 - C 15 2.38 1.58 0.055 22. BD ( 1) C 15 - C 16 /232. BD*( 1) C 1 - H 28 0.89 1.61 0.034 22. BD ( 1) C 15 - C 16 /251. BD*( 1) C 15 - C 20 4.95 1.77 0.084 22. BD ( 1) C 15 - C 16 /253. BD*( 1) C 16 - C 17 3.60 1.78 0.072 22. BD ( 1) C 15 - C 16 /255. BD*( 1) C 16 - H 25 1.51 1.66 0.045 22. BD ( 1) C 15 - C 16 /257. BD*( 1) C 17 - H 24 2.57 1.66 0.059 22. BD ( 1) C 15 - C 16 /263. BD*( 1) C 20 - H 21 2.69 1.65 0.060 23. BD ( 1) C 15 - C 20 / 57. RY*( 1) C 1 1.87 2.24 0.058 23. BD ( 1) C 15 - C 20 /162. RY*( 1) C 16 1.08 2.39 0.046 23. BD ( 1) C 15 - C 20 /163. RY*( 2) C 16 0.66 1.91 0.032 23. BD ( 1) C 15 - C 20 /192. RY*( 1) C 19 1.46 2.39 0.053 23. BD ( 1) C 15 - C 20 /193. RY*( 2) C 19 2.12 1.81 0.056 23. BD ( 1) C 15 - C 20 /229. BD*( 1) C 1 - C 2 0.66 1.54 0.029 23. BD ( 1) C 15 - C 20 /230. BD*( 1) C 1 - C 15 2.61 1.59 0.058 23. BD ( 1) C 15 - C 20 /250. BD*( 1) C 15 - C 16 5.01 1.77 0.084 23. BD ( 1) C 15 - C 20 /255. BD*( 1) C 16 - H 25 2.53 1.67 0.058 23. BD ( 1) C 15 - C 20 /261. BD*( 1) C 19 - C 20 3.60 1.78 0.072 23. BD ( 1) C 15 - C 20 /262. BD*( 1) C 19 - H 22 2.50 1.67 0.058 23. BD ( 1) C 15 - C 20 /263. BD*( 1) C 20 - H 21 1.52 1.66 0.045 24. BD ( 2) C 15 - C 20 /164. RY*( 3) C 16 1.84 2.09 0.061 24. BD ( 2) C 15 - C 20 /194. RY*( 3) C 19 1.01 2.49 0.049 24. BD ( 2) C 15 - C 20 /195. RY*( 4) C 19 1.39 1.27 0.041 24. BD ( 2) C 15 - C 20 /205. RY*( 4) C 20 0.60 1.78 0.032 24. BD ( 2) C 15 - C 20 /229. BD*( 1) C 1 - C 2 2.67 0.93 0.048 24. BD ( 2) C 15 - C 20 /231. BD*( 1) C 1 - O 26 6.60 0.89 0.074 24. BD ( 2) C 15 - C 20 /235. BD*( 2) C 2 - O 14 0.84 0.50 0.020 24. BD ( 2) C 15 - C 20 /249. BD*( 1) C 8 - H 9 0.85 1.06 0.029 24. BD ( 2) C 15 - C 20 /254. BD*( 2) C 16 - C 17 39.10 0.50 0.125 24. BD ( 2) C 15 - C 20 /259. BD*( 2) C 18 - C 19 41.53 0.49 0.128 25. BD ( 1) C 16 - C 17 /152. RY*( 1) C 15 2.01 2.43 0.063 25. BD ( 1) C 16 - C 17 /153. RY*( 2) C 15 1.74 2.27 0.056 25. BD ( 1) C 16 - C 17 /182. RY*( 1) C 18 1.25 2.39 0.049 25. BD ( 1) C 16 - C 17 /183. RY*( 2) C 18 1.99 1.80 0.054 25. BD ( 1) C 16 - C 17 /230. BD*( 1) C 1 - C 15 3.80 1.58 0.070 25. BD ( 1) C 16 - C 17 /250. BD*( 1) C 15 - C 16 4.14 1.77 0.076 25. BD ( 1) C 16 - C 17 /255. BD*( 1) C 16 - H 25 1.69 1.67 0.047 25. BD ( 1) C 16 - C 17 /256. BD*( 1) C 17 - C 18 3.21 1.77 0.067 25. BD ( 1) C 16 - C 17 /257. BD*( 1) C 17 - H 24 1.50 1.67 0.045 25. BD ( 1) C 16 - C 17 /260. BD*( 1) C 18 - H 23 2.71 1.67 0.060 26. BD ( 2) C 16 - C 17 /154. RY*( 3) C 15 0.87 1.35 0.034 26. BD ( 2) C 16 - C 17 /164. RY*( 3) C 16 0.60 2.08 0.035 26. BD ( 2) C 16 - C 17 /175. RY*( 4) C 17 0.51 1.24 0.025 26. BD ( 2) C 16 - C 17 /185. RY*( 4) C 18 2.63 1.25 0.056 26. BD ( 2) C 16 - C 17 /252. BD*( 2) C 15 - C 20 43.47 0.49 0.130 26. BD ( 2) C 16 - C 17 /259. BD*( 2) C 18 - C 19 41.80 0.49 0.128 27. BD ( 1) C 16 - H 25 /152. RY*( 1) C 15 2.09 2.22 0.061 27. BD ( 1) C 16 - H 25 /172. RY*( 1) C 17 1.81 2.17 0.056 27. BD ( 1) C 16 - H 25 /250. BD*( 1) C 15 - C 16 1.59 1.56 0.044 27. BD ( 1) C 16 - H 25 /251. BD*( 1) C 15 - C 20 5.20 1.56 0.081 27. BD ( 1) C 16 - H 25 /253. BD*( 1) C 16 - C 17 1.41 1.57 0.042 27. BD ( 1) C 16 - H 25 /256. BD*( 1) C 17 - C 18 4.25 1.56 0.073 28. BD ( 1) C 17 - C 18 /162. RY*( 1) C 16 0.92 2.38 0.042 28. BD ( 1) C 17 - C 18 /163. RY*( 2) C 16 2.52 1.90 0.062 28. BD ( 1) C 17 - C 18 /192. RY*( 1) C 19 1.27 2.38 0.049 28. BD ( 1) C 17 - C 18 /193. RY*( 2) C 19 2.09 1.80 0.055 28. BD ( 1) C 17 - C 18 /253. BD*( 1) C 16 - C 17 3.30 1.78 0.069 28. BD ( 1) C 17 - C 18 /255. BD*( 1) C 16 - H 25 2.82 1.67 0.061 28. BD ( 1) C 17 - C 18 /257. BD*( 1) C 17 - H 24 1.48 1.67 0.044 28. BD ( 1) C 17 - C 18 /258. BD*( 1) C 18 - C 19 3.16 1.77 0.067 28. BD ( 1) C 17 - C 18 /260. BD*( 1) C 18 - H 23 1.48 1.67 0.044 28. BD ( 1) C 17 - C 18 /262. BD*( 1) C 19 - H 22 2.81 1.66 0.061 29. BD ( 1) C 17 - H 24 /162. RY*( 1) C 16 1.41 2.17 0.050 29. BD ( 1) C 17 - H 24 /182. RY*( 1) C 18 1.68 2.17 0.054 29. BD ( 1) C 17 - H 24 /250. BD*( 1) C 15 - C 16 4.57 1.56 0.075 29. BD ( 1) C 17 - H 24 /253. BD*( 1) C 16 - C 17 1.29 1.57 0.040 29. BD ( 1) C 17 - H 24 /256. BD*( 1) C 17 - C 18 1.18 1.56 0.038 29. BD ( 1) C 17 - H 24 /258. BD*( 1) C 18 - C 19 4.33 1.56 0.073 30. BD ( 1) C 18 - C 19 /172. RY*( 1) C 17 1.29 2.39 0.050 30. BD ( 1) C 18 - C 19 /173. RY*( 2) C 17 2.08 1.81 0.055 30. BD ( 1) C 18 - C 19 /202. RY*( 1) C 20 1.25 2.40 0.049 30. BD ( 1) C 18 - C 19 /203. RY*( 2) C 20 2.07 1.86 0.056 30. BD ( 1) C 18 - C 19 /256. BD*( 1) C 17 - C 18 3.15 1.77 0.067 30. BD ( 1) C 18 - C 19 /257. BD*( 1) C 17 - H 24 2.74 1.67 0.060 30. BD ( 1) C 18 - C 19 /260. BD*( 1) C 18 - H 23 1.49 1.67 0.045 30. BD ( 1) C 18 - C 19 /261. BD*( 1) C 19 - C 20 3.34 1.78 0.069 30. BD ( 1) C 18 - C 19 /262. BD*( 1) C 19 - H 22 1.52 1.67 0.045 30. BD ( 1) C 18 - C 19 /263. BD*( 1) C 20 - H 21 2.92 1.65 0.062 31. BD ( 2) C 18 - C 19 /175. RY*( 4) C 17 2.52 1.24 0.055 31. BD ( 2) C 18 - C 19 /185. RY*( 4) C 18 0.55 1.25 0.026 31. BD ( 2) C 18 - C 19 /205. RY*( 4) C 20 2.30 1.78 0.063 31. BD ( 2) C 18 - C 19 /252. BD*( 2) C 15 - C 20 41.93 0.49 0.128 31. BD ( 2) C 18 - C 19 /254. BD*( 2) C 16 - C 17 40.78 0.49 0.127 32. BD ( 1) C 18 - H 23 /172. RY*( 1) C 17 1.69 2.18 0.054 32. BD ( 1) C 18 - H 23 /192. RY*( 1) C 19 1.69 2.17 0.054 32. BD ( 1) C 18 - H 23 /253. BD*( 1) C 16 - C 17 4.32 1.57 0.074 32. BD ( 1) C 18 - H 23 /256. BD*( 1) C 17 - C 18 1.21 1.56 0.039 32. BD ( 1) C 18 - H 23 /258. BD*( 1) C 18 - C 19 1.23 1.56 0.039 32. BD ( 1) C 18 - H 23 /261. BD*( 1) C 19 - C 20 4.37 1.56 0.074 33. BD ( 1) C 19 - C 20 /152. RY*( 1) C 15 1.80 2.43 0.059 33. BD ( 1) C 19 - C 20 /153. RY*( 2) C 15 2.00 2.27 0.060 33. BD ( 1) C 19 - C 20 /182. RY*( 1) C 18 1.28 2.39 0.049 33. BD ( 1) C 19 - C 20 /183. RY*( 2) C 18 1.97 1.80 0.053 33. BD ( 1) C 19 - C 20 /230. BD*( 1) C 1 - C 15 4.09 1.59 0.072 33. BD ( 1) C 19 - C 20 /251. BD*( 1) C 15 - C 20 4.15 1.78 0.077 33. BD ( 1) C 19 - C 20 /258. BD*( 1) C 18 - C 19 3.24 1.78 0.068 33. BD ( 1) C 19 - C 20 /260. BD*( 1) C 18 - H 23 2.72 1.67 0.060 33. BD ( 1) C 19 - C 20 /262. BD*( 1) C 19 - H 22 1.48 1.67 0.045 33. BD ( 1) C 19 - C 20 /263. BD*( 1) C 20 - H 21 1.61 1.65 0.046 34. BD ( 1) C 19 - H 22 /182. RY*( 1) C 18 1.70 2.18 0.054 34. BD ( 1) C 19 - H 22 /202. RY*( 1) C 20 1.55 2.19 0.052 34. BD ( 1) C 19 - H 22 /251. BD*( 1) C 15 - C 20 4.57 1.56 0.076 34. BD ( 1) C 19 - H 22 /256. BD*( 1) C 17 - C 18 4.30 1.56 0.073 34. BD ( 1) C 19 - H 22 /258. BD*( 1) C 18 - C 19 1.24 1.56 0.039 34. BD ( 1) C 19 - H 22 /261. BD*( 1) C 19 - C 20 1.24 1.56 0.039 35. BD ( 1) C 20 - H 21 /152. RY*( 1) C 15 2.16 2.22 0.062 35. BD ( 1) C 20 - H 21 /192. RY*( 1) C 19 1.78 2.18 0.056 35. BD ( 1) C 20 - H 21 /250. BD*( 1) C 15 - C 16 5.16 1.56 0.080 35. BD ( 1) C 20 - H 21 /251. BD*( 1) C 15 - C 20 1.53 1.57 0.044 35. BD ( 1) C 20 - H 21 /258. BD*( 1) C 18 - C 19 4.13 1.56 0.072 35. BD ( 1) C 20 - H 21 /261. BD*( 1) C 19 - C 20 1.31 1.56 0.040 36. BD ( 1) O 26 - H 27 / 58. RY*( 2) C 1 2.34 1.90 0.060 36. BD ( 1) O 26 - H 27 / 60. RY*( 4) C 1 0.66 3.15 0.041 36. BD ( 1) O 26 - H 27 /229. BD*( 1) C 1 - C 2 1.50 1.54 0.043 36. BD ( 1) O 26 - H 27 /230. BD*( 1) C 1 - C 15 1.10 1.59 0.038 36. BD ( 1) O 26 - H 27 /232. BD*( 1) C 1 - H 28 2.33 1.62 0.055 36. BD ( 1) O 26 - H 27 /233. BD*( 1) C 2 - C 3 0.50 1.64 0.026 37. CR ( 1) C 1 / 68. RY*( 2) C 2 0.86 12.91 0.094 37. CR ( 1) C 1 /152. RY*( 1) C 15 1.01 12.68 0.101 37. CR ( 1) C 1 /230. BD*( 1) C 1 - C 15 0.55 11.83 0.073 37. CR ( 1) C 1 /231. BD*( 1) C 1 - O 26 1.13 11.74 0.103 37. CR ( 1) C 1 /233. BD*( 1) C 2 - C 3 0.69 11.88 0.082 37. CR ( 1) C 1 /250. BD*( 1) C 15 - C 16 0.72 12.02 0.083 37. CR ( 1) C 1 /251. BD*( 1) C 15 - C 20 0.71 12.02 0.083 38. CR ( 1) C 2 / 58. RY*( 2) C 1 0.59 12.19 0.076 38. CR ( 1) C 2 / 62. RY*( 6) C 1 0.56 12.91 0.076 38. CR ( 1) C 2 / 77. RY*( 1) C 3 0.96 12.80 0.099 38. CR ( 1) C 2 /236. BD*( 1) C 3 - C 4 0.64 12.05 0.079 38. CR ( 1) C 2 /237. BD*( 1) C 3 - C 8 0.89 12.05 0.093 39. CR ( 1) C 3 / 68. RY*( 2) C 2 1.42 12.84 0.121 39. CR ( 1) C 3 / 88. RY*( 2) C 4 1.91 12.09 0.136 39. CR ( 1) C 3 /128. RY*( 2) C 8 1.52 12.10 0.121 39. CR ( 1) C 3 /229. BD*( 1) C 1 - C 2 0.71 11.71 0.083 39. CR ( 1) C 3 /234. BD*( 1) C 2 - O 14 0.58 11.94 0.074 39. CR ( 1) C 3 /239. BD*( 1) C 4 - C 5 0.73 11.96 0.083 39. CR ( 1) C 3 /241. BD*( 1) C 4 - H 13 0.65 11.85 0.079 39. CR ( 1) C 3 /247. BD*( 1) C 7 - C 8 0.70 11.95 0.082 39. CR ( 1) C 3 /249. BD*( 1) C 8 - H 9 0.78 11.84 0.086 40. CR ( 1) C 4 / 78. RY*( 2) C 3 1.63 12.49 0.128 40. CR ( 1) C 4 / 98. RY*( 2) C 5 1.88 11.98 0.134 40. CR ( 1) C 4 /141. RY*( 1) H 13 0.63 11.83 0.077 40. CR ( 1) C 4 /233. BD*( 1) C 2 - C 3 0.93 11.81 0.095 40. CR ( 1) C 4 /237. BD*( 1) C 3 - C 8 1.13 11.94 0.104 40. CR ( 1) C 4 /242. BD*( 1) C 5 - C 6 0.84 11.94 0.090 40. CR ( 1) C 4 /243. BD*( 1) C 5 - H 12 0.74 11.84 0.084 41. CR ( 1) C 5 / 87. RY*( 1) C 4 0.88 12.52 0.094 41. CR ( 1) C 5 / 88. RY*( 2) C 4 1.00 12.09 0.098 41. CR ( 1) C 5 / 91. RY*( 5) C 4 0.64 12.49 0.080 41. CR ( 1) C 5 /108. RY*( 2) C 6 1.88 11.97 0.134 41. CR ( 1) C 5 /140. RY*( 1) H 12 0.51 11.80 0.070 41. CR ( 1) C 5 /236. BD*( 1) C 3 - C 4 0.89 11.93 0.093 41. CR ( 1) C 5 /241. BD*( 1) C 4 - H 13 0.78 11.85 0.086 41. CR ( 1) C 5 /244. BD*( 1) C 6 - C 7 0.80 11.94 0.088 41. CR ( 1) C 5 /246. BD*( 1) C 6 - H 11 0.75 11.83 0.084 42. CR ( 1) C 6 / 98. RY*( 2) C 5 1.80 11.99 0.131 42. CR ( 1) C 6 /118. RY*( 2) C 7 1.74 11.99 0.129 42. CR ( 1) C 6 /139. RY*( 1) H 11 0.52 11.80 0.070 42. CR ( 1) C 6 /239. BD*( 1) C 4 - C 5 0.81 11.96 0.088 42. CR ( 1) C 6 /243. BD*( 1) C 5 - H 12 0.74 11.85 0.084 42. CR ( 1) C 6 /247. BD*( 1) C 7 - C 8 0.84 11.95 0.089 42. CR ( 1) C 6 /248. BD*( 1) C 7 - H 10 0.75 11.85 0.084 43. CR ( 1) C 7 /108. RY*( 2) C 6 1.86 11.97 0.133 43. CR ( 1) C 7 /128. RY*( 2) C 8 1.68 12.10 0.127 43. CR ( 1) C 7 /131. RY*( 5) C 8 0.58 12.56 0.076 43. CR ( 1) C 7 /138. RY*( 1) H 10 0.51 11.80 0.069 43. CR ( 1) C 7 /237. BD*( 1) C 3 - C 8 0.94 11.94 0.095 43. CR ( 1) C 7 /242. BD*( 1) C 5 - C 6 0.81 11.94 0.088 43. CR ( 1) C 7 /246. BD*( 1) C 6 - H 11 0.74 11.84 0.084 43. CR ( 1) C 7 /249. BD*( 1) C 8 - H 9 0.78 11.84 0.086 44. CR ( 1) C 8 / 77. RY*( 1) C 3 0.83 12.69 0.092 44. CR ( 1) C 8 / 78. RY*( 2) C 3 1.35 12.50 0.116 44. CR ( 1) C 8 /118. RY*( 2) C 7 1.97 11.99 0.137 44. CR ( 1) C 8 /137. RY*( 1) H 9 0.62 11.98 0.077 44. CR ( 1) C 8 /233. BD*( 1) C 2 - C 3 1.08 11.82 0.102 44. CR ( 1) C 8 /236. BD*( 1) C 3 - C 4 1.02 11.94 0.099 44. CR ( 1) C 8 /244. BD*( 1) C 6 - C 7 0.83 11.95 0.089 44. CR ( 1) C 8 /248. BD*( 1) C 7 - H 10 0.71 11.84 0.082 45. CR ( 1) O 14 / 67. RY*( 1) C 2 6.18 21.37 0.326 45. CR ( 1) O 14 /229. BD*( 1) C 1 - C 2 0.50 20.92 0.093 45. CR ( 1) O 14 /233. BD*( 1) C 2 - C 3 0.71 21.01 0.110 46. CR ( 1) C 15 / 59. RY*( 3) C 1 0.61 13.07 0.080 46. CR ( 1) C 15 / 61. RY*( 5) C 1 0.59 13.07 0.078 46. CR ( 1) C 15 /163. RY*( 2) C 16 1.80 12.07 0.132 46. CR ( 1) C 15 /203. RY*( 2) C 20 1.72 12.03 0.129 46. CR ( 1) C 15 /253. BD*( 1) C 16 - C 17 0.76 11.95 0.085 46. CR ( 1) C 15 /255. BD*( 1) C 16 - H 25 0.71 11.84 0.082 46. CR ( 1) C 15 /261. BD*( 1) C 19 - C 20 0.78 11.94 0.086 46. CR ( 1) C 15 /263. BD*( 1) C 20 - H 21 0.75 11.82 0.084 47. CR ( 1) C 16 /153. RY*( 2) C 15 2.11 12.43 0.145 47. CR ( 1) C 16 /173. RY*( 2) C 17 1.97 11.97 0.137 47. CR ( 1) C 16 /216. RY*( 1) H 25 0.56 11.84 0.073 47. CR ( 1) C 16 /230. BD*( 1) C 1 - C 15 0.98 11.75 0.097 47. CR ( 1) C 16 /250. BD*( 1) C 15 - C 16 0.56 11.93 0.073 47. CR ( 1) C 16 /251. BD*( 1) C 15 - C 20 1.06 11.94 0.101 47. CR ( 1) C 16 /256. BD*( 1) C 17 - C 18 0.83 11.94 0.089 47. CR ( 1) C 16 /257. BD*( 1) C 17 - H 24 0.74 11.83 0.083 48. CR ( 1) C 17 /162. RY*( 1) C 16 0.51 12.55 0.071 48. CR ( 1) C 17 /163. RY*( 2) C 16 1.25 12.07 0.110 48. CR ( 1) C 17 /166. RY*( 5) C 16 0.68 12.46 0.082 48. CR ( 1) C 17 /183. RY*( 2) C 18 1.83 11.97 0.132 48. CR ( 1) C 17 /215. RY*( 1) H 24 0.51 11.80 0.069 48. CR ( 1) C 17 /250. BD*( 1) C 15 - C 16 0.93 11.94 0.094 48. CR ( 1) C 17 /255. BD*( 1) C 16 - H 25 0.79 11.84 0.087 48. CR ( 1) C 17 /258. BD*( 1) C 18 - C 19 0.81 11.94 0.088 48. CR ( 1) C 17 /260. BD*( 1) C 18 - H 23 0.76 11.84 0.085 49. CR ( 1) C 18 /173. RY*( 2) C 17 1.74 11.98 0.129 49. CR ( 1) C 18 /193. RY*( 2) C 19 1.77 11.97 0.130 49. CR ( 1) C 18 /214. RY*( 1) H 23 0.51 11.80 0.069 49. CR ( 1) C 18 /253. BD*( 1) C 16 - C 17 0.82 11.95 0.089 49. CR ( 1) C 18 /257. BD*( 1) C 17 - H 24 0.75 11.84 0.084 49. CR ( 1) C 18 /261. BD*( 1) C 19 - C 20 0.83 11.94 0.089 49. CR ( 1) C 18 /262. BD*( 1) C 19 - H 22 0.77 11.83 0.085 50. CR ( 1) C 19 /183. RY*( 2) C 18 1.87 11.97 0.134 50. CR ( 1) C 19 /203. RY*( 2) C 20 1.60 12.03 0.124 50. CR ( 1) C 19 /206. RY*( 5) C 20 0.50 12.48 0.071 50. CR ( 1) C 19 /213. RY*( 1) H 22 0.50 11.79 0.069 50. CR ( 1) C 19 /251. BD*( 1) C 15 - C 20 0.93 11.95 0.095 50. CR ( 1) C 19 /256. BD*( 1) C 17 - C 18 0.81 11.94 0.088 50. CR ( 1) C 19 /260. BD*( 1) C 18 - H 23 0.76 11.84 0.085 50. CR ( 1) C 19 /263. BD*( 1) C 20 - H 21 0.81 11.82 0.088 51. CR ( 1) C 20 /152. RY*( 1) C 15 0.66 12.60 0.082 51. CR ( 1) C 20 /153. RY*( 2) C 15 1.56 12.44 0.125 51. CR ( 1) C 20 /193. RY*( 2) C 19 1.92 11.97 0.135 51. CR ( 1) C 20 /230. BD*( 1) C 1 - C 15 1.12 11.75 0.103 51. CR ( 1) C 20 /250. BD*( 1) C 15 - C 16 1.06 11.94 0.101 51. CR ( 1) C 20 /251. BD*( 1) C 15 - C 20 0.57 11.94 0.074 51. CR ( 1) C 20 /258. BD*( 1) C 18 - C 19 0.81 11.94 0.088 51. CR ( 1) C 20 /262. BD*( 1) C 19 - H 22 0.74 11.83 0.084 52. CR ( 1) O 26 / 58. RY*( 2) C 1 2.03 21.33 0.186 53. LP ( 1) O 14 / 67. RY*( 1) C 2 17.74 2.02 0.169 53. LP ( 1) O 14 /229. BD*( 1) C 1 - C 2 3.04 1.56 0.062 53. LP ( 1) O 14 /233. BD*( 1) C 2 - C 3 1.36 1.66 0.043 53. LP ( 1) O 14 /264. BD*( 1) O 26 - H 27 2.04 1.67 0.052 54. LP ( 2) O 14 / 67. RY*( 1) C 2 0.55 1.54 0.026 54. LP ( 2) O 14 / 68. RY*( 2) C 2 1.34 2.21 0.050 54. LP ( 2) O 14 / 69. RY*( 3) C 2 0.69 2.00 0.034 54. LP ( 2) O 14 / 70. RY*( 4) C 2 1.81 2.45 0.061 54. LP ( 2) O 14 / 71. RY*( 5) C 2 0.87 2.44 0.042 54. LP ( 2) O 14 /229. BD*( 1) C 1 - C 2 21.04 1.08 0.136 54. LP ( 2) O 14 /233. BD*( 1) C 2 - C 3 22.49 1.18 0.147 54. LP ( 2) O 14 /264. BD*( 1) O 26 - H 27 7.39 1.19 0.085 55. LP ( 1) O 26 / 58. RY*( 2) C 1 3.28 1.80 0.069 55. LP ( 1) O 26 / 60. RY*( 4) C 1 0.54 3.05 0.036 55. LP ( 1) O 26 /229. BD*( 1) C 1 - C 2 5.11 1.44 0.077 56. LP ( 2) O 26 / 59. RY*( 3) C 1 1.71 2.46 0.058 56. LP ( 2) O 26 /230. BD*( 1) C 1 - C 15 9.59 1.15 0.094 56. LP ( 2) O 26 /232. BD*( 1) C 1 - H 28 6.14 1.18 0.076 56. LP ( 2) O 26 /252. BD*( 2) C 15 - C 20 1.30 0.66 0.028 235. BD*( 2) C 2 - O 14 / 72. RY*( 6) C 2 0.64 1.77 0.129 235. BD*( 2) C 2 - O 14 /143. RY*( 2) O 14 0.82 1.21 0.121 235. BD*( 2) C 2 - O 14 /230. BD*( 1) C 1 - C 15 0.79 0.47 0.066 238. BD*( 2) C 3 - C 8 / 79. RY*( 3) C 3 1.15 0.84 0.064 238. BD*( 2) C 3 - C 8 / 80. RY*( 4) C 3 0.88 1.99 0.086 238. BD*( 2) C 3 - C 8 / 89. RY*( 3) C 4 0.56 1.62 0.062 238. BD*( 2) C 3 - C 8 /120. RY*( 4) C 7 0.52 0.75 0.041 238. BD*( 2) C 3 - C 8 /129. RY*( 3) C 8 1.82 1.71 0.115 238. BD*( 2) C 3 - C 8 /130. RY*( 4) C 8 1.18 1.08 0.074 238. BD*( 2) C 3 - C 8 /235. BD*( 2) C 2 - O 14 87.65 0.04 0.101 238. BD*( 2) C 3 - C 8 /240. BD*( 2) C 4 - C 5 307.69 0.02 0.124 240. BD*( 2) C 4 - C 5 / 90. RY*( 4) C 4 3.05 1.15 0.140 240. BD*( 2) C 4 - C 5 /100. RY*( 4) C 5 3.80 0.75 0.126 240. BD*( 2) C 4 - C 5 /110. RY*( 4) C 6 0.53 0.72 0.046 245. BD*( 2) C 6 - C 7 /109. RY*( 3) C 6 0.60 2.04 0.078 245. BD*( 2) C 6 - C 7 /110. RY*( 4) C 6 3.35 0.73 0.111 245. BD*( 2) C 6 - C 7 /120. RY*( 4) C 7 4.09 0.74 0.124 245. BD*( 2) C 6 - C 7 /130. RY*( 4) C 8 0.70 1.07 0.061 245. BD*( 2) C 6 - C 7 /240. BD*( 2) C 4 - C 5 508.76 0.01 0.121 252. BD*( 2) C 15 - C 20 /154. RY*( 3) C 15 1.36 0.87 0.073 252. BD*( 2) C 15 - C 20 /156. RY*( 5) C 15 0.59 1.94 0.072 252. BD*( 2) C 15 - C 20 /164. RY*( 3) C 16 0.61 1.60 0.067 252. BD*( 2) C 15 - C 20 /204. RY*( 3) C 20 2.32 1.50 0.126 252. BD*( 2) C 15 - C 20 /229. BD*( 1) C 1 - C 2 1.04 0.43 0.042 252. BD*( 2) C 15 - C 20 /231. BD*( 1) C 1 - O 26 2.96 0.40 0.071 252. BD*( 2) C 15 - C 20 /235. BD*( 2) C 2 - O 14 15.46 0.01 0.028 254. BD*( 2) C 16 - C 17 /165. RY*( 4) C 16 2.97 1.19 0.135 254. BD*( 2) C 16 - C 17 /174. RY*( 3) C 17 0.68 2.03 0.084 254. BD*( 2) C 16 - C 17 /175. RY*( 4) C 17 3.00 0.75 0.107 254. BD*( 2) C 16 - C 17 /185. RY*( 4) C 18 0.72 0.76 0.053 259. BD*( 2) C 18 - C 19 /175. RY*( 4) C 17 0.70 0.75 0.051 259. BD*( 2) C 18 - C 19 /184. RY*( 3) C 18 0.77 2.01 0.087 259. BD*( 2) C 18 - C 19 /185. RY*( 4) C 18 2.71 0.77 0.101 259. BD*( 2) C 18 - C 19 /195. RY*( 4) C 19 4.32 0.78 0.129 259. BD*( 2) C 18 - C 19 /205. RY*( 4) C 20 0.66 1.29 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H12O2) 1. BD ( 1) C 1 - C 2 1.98086 -0.84723 78(v),142(v),251(v),236(v) 252(v),154(v),218(v),230(g) 153(v),232(g),233(g) 2. BD ( 1) C 1 - C 15 1.96917 -0.83008 235(v),250(g),251(g),253(v) 261(v),202(v),162(v),217(v) 234(v),264(v),69(v),229(g) 232(g) 3. BD ( 1) C 1 - O 26 1.99171 -1.05811 233(v),252(v),251(v),153(v) 4. BD ( 1) C 1 - H 28 1.97426 -0.69784 250(v),235(v),234(v),264(v) 153(v),217(v),71(v) 5. BD ( 1) C 2 - C 3 1.98053 -0.89224 237(g),87(v),236(g),239(v) 57(v),247(v),127(v),142(v) 231(v),234(g) 6. BD ( 1) C 2 - O 14 1.99546 -1.36813 237(v),67(g),233(g),78(v) 229(g) 7. BD ( 2) C 2 - O 14 1.98266 -0.52067 238(v),230(v),232(v),79(v) 8. BD ( 1) C 3 - C 4 1.97540 -0.91768 237(g),239(g),243(v),249(v) 233(g),67(v),229(v),98(v) 241(g),97(v),128(v),127(v) 9. BD ( 1) C 3 - C 8 1.97654 -0.92747 236(g),247(g),233(g),248(v) 241(v),118(v),234(v),249(g) 117(v),87(v),68(v),67(v) 10. BD ( 2) C 3 - C 8 1.65500 -0.31828 240(v),245(v),235(v),89(v) 120(v),119(v),130(g),79(g) 11. BD ( 1) C 4 - C 5 1.98145 -0.92955 233(v),236(g),242(g),246(v) 77(v),108(v),241(g),243(g) 107(v),78(v) 12. BD ( 2) C 4 - C 5 1.64569 -0.31033 245(v),238(v),110(v),79(v) 109(v),89(g) 13. BD ( 1) C 4 - H 13 1.98247 -0.70727 237(v),242(v),77(v),97(v) 236(g),239(g) 14. BD ( 1) C 5 - C 6 1.98218 -0.92651 239(g),88(v),244(g),248(v) 241(v),118(v),243(g),246(g) 117(v) 15. BD ( 1) C 5 - H 12 1.98441 -0.71010 236(v),244(v),107(v),239(g) 87(v),242(g),88(v) 16. BD ( 1) C 6 - C 7 1.98212 -0.92863 247(g),242(g),249(v),243(v) 98(v),128(v),127(v),248(g) 246(g),97(v) 17. BD ( 2) C 6 - C 7 1.64544 -0.31285 238(v),240(v),130(v),100(v) 99(v) 18. BD ( 1) C 6 - H 11 1.98468 -0.71712 247(v),239(v),97(v),117(v) 244(g),242(g) 19. BD ( 1) C 7 - C 8 1.98095 -0.93013 233(v),237(g),244(g),246(v) 78(v),108(v),249(g),248(g) 77(v),107(v) 20. BD ( 1) C 7 - H 10 1.98443 -0.71188 237(v),242(v),107(v),127(v) 247(g),244(g) 21. BD ( 1) C 8 - H 9 1.98225 -0.72243 236(v),244(v),77(v),117(v) 237(g),247(g) 22. BD ( 1) C 15 - C 16 1.97488 -0.91055 251(g),253(g),263(v),257(v) 57(v),230(g),173(v),255(g) 172(v),203(v),232(v),202(v) 23. BD ( 1) C 15 - C 20 1.97620 -0.91825 250(g),261(g),230(g),255(v) 262(v),193(v),57(v),263(g) 192(v),162(v),229(v),163(v) 24. BD ( 2) C 15 - C 20 1.66908 -0.30674 259(v),254(v),231(v),229(v) 164(v),195(v),194(v),249(r) 235(r),205(g) 25. BD ( 1) C 16 - C 17 1.98075 -0.91506 250(g),230(v),256(g),260(v) 152(v),183(v),153(v),255(g) 257(g),182(v) 26. BD ( 2) C 16 - C 17 1.65997 -0.30203 252(v),259(v),185(v),154(v) 164(g),175(g) 27. BD ( 1) C 16 - H 25 1.98289 -0.69949 251(v),256(v),152(v),172(v) 250(g),253(g) 28. BD ( 1) C 17 - C 18 1.98185 -0.91307 253(g),258(g),255(v),262(v) 163(v),193(v),260(g),257(g) 192(v),162(v) 29. BD ( 1) C 17 - H 24 1.98458 -0.70070 250(v),258(v),182(v),162(v) 253(g),256(g) 30. BD ( 1) C 18 - C 19 1.98164 -0.91514 261(g),256(g),263(v),257(v) 173(v),203(v),262(g),260(g) 172(v),202(v) 31. BD ( 2) C 18 - C 19 1.66424 -0.30394 252(v),254(v),175(v),205(v) 185(g) 32. BD ( 1) C 18 - H 23 1.98464 -0.70227 261(v),253(v),172(v),192(v) 258(g),256(g) 33. BD ( 1) C 19 - C 20 1.98042 -0.91589 251(g),230(v),258(g),260(v) 153(v),183(v),152(v),263(g) 262(g),182(v) 34. BD ( 1) C 19 - H 22 1.98451 -0.70307 251(v),256(v),182(v),202(v) 258(g),261(g) 35. BD ( 1) C 20 - H 21 1.98371 -0.70466 250(v),258(v),152(v),192(v) 251(g),261(g) 36. BD ( 1) O 26 - H 27 1.98898 -0.91959 58(v),232(v),229(v),230(v) 60(v),233(r) 37. CR ( 1) C 1 1.99898 -11.16311 231(g),152(v),68(v),250(v) 251(v),233(v),230(g) 38. CR ( 1) C 2 1.99924 -11.21031 77(v),237(v),236(v),58(v) 62(v) 39. CR ( 1) C 3 1.99892 -11.09348 88(v),128(v),68(v),249(v) 239(v),229(v),247(v),241(v) 234(v) 40. CR ( 1) C 4 1.99908 -11.09411 98(v),78(v),237(v),233(v) 242(v),243(v),141(v) 41. CR ( 1) C 5 1.99909 -11.09201 108(v),88(v),236(v),87(v) 244(v),241(v),246(v),91(v) 140(v) 42. CR ( 1) C 6 1.99909 -11.10183 98(v),118(v),247(v),239(v) 248(v),243(v),139(v) 43. CR ( 1) C 7 1.99910 -11.09361 108(v),128(v),237(v),242(v) 249(v),246(v),131(v),138(v) 44. CR ( 1) C 8 1.99907 -11.10020 118(v),78(v),233(v),236(v) 244(v),77(v),248(v),137(v) 45. CR ( 1) O 14 1.99978 -20.29790 67(v),233(v),229(v) 46. CR ( 1) C 15 1.99898 -11.08382 163(v),203(v),261(v),253(v) 263(v),255(v),59(v),61(v) 47. CR ( 1) C 16 1.99902 -11.07761 153(v),173(v),251(v),230(v) 256(v),257(v),250(g),216(v) 48. CR ( 1) C 17 1.99909 -11.08284 183(v),163(v),250(v),258(v) 255(v),260(v),166(v),162(v) 215(v) 49. CR ( 1) C 18 1.99909 -11.08362 193(v),173(v),261(v),253(v) 262(v),257(v),214(v) 50. CR ( 1) C 19 1.99908 -11.08408 183(v),203(v),251(v),256(v) 263(v),260(v),206(v),213(v) 51. CR ( 1) C 20 1.99902 -11.08151 193(v),153(v),230(v),250(v) 258(v),262(v),152(v),251(g) 52. CR ( 1) O 26 1.99983 -20.34920 58(v) 53. LP ( 1) O 14 1.97715 -0.94655 67(v),229(v),264(r),233(v) 54. LP ( 2) O 14 1.91297 -0.46334 233(v),229(v),264(r),70(v) 68(v),71(v),69(v),67(v) 55. LP ( 1) O 26 1.98409 -0.81925 229(v),58(v),60(v) 56. LP ( 2) O 26 1.96565 -0.47562 230(v),232(v),59(v),252(r) 57. RY*( 1) C 1 0.00779 1.32043 58. RY*( 2) C 1 0.00451 0.97734 59. RY*( 3) C 1 0.00256 1.98313 60. RY*( 4) C 1 0.00113 2.22773 61. RY*( 5) C 1 0.00091 1.98449 62. RY*( 6) C 1 0.00051 1.69999 63. RY*( 7) C 1 0.00029 2.25718 64. RY*( 8) C 1 0.00011 2.41779 65. RY*( 9) C 1 0.00004 2.48900 66. RY*( 10) C 1 0.00003 4.75205 67. RY*( 1) C 2 0.01704 1.07587 68. RY*( 2) C 2 0.00440 1.74488 69. RY*( 3) C 2 0.00319 1.53453 70. RY*( 4) C 2 0.00241 1.98820 71. RY*( 5) C 2 0.00155 1.98067 72. RY*( 6) C 2 0.00077 1.97026 73. RY*( 7) C 2 0.00022 2.46311 74. RY*( 8) C 2 0.00014 2.43069 75. RY*( 9) C 2 0.00007 4.13063 76. RY*( 10) C 2 0.00002 2.75470 77. RY*( 1) C 3 0.00704 1.59217 78. RY*( 2) C 3 0.00617 1.39982 79. RY*( 3) C 3 0.00103 1.00559 80. RY*( 4) C 3 0.00087 2.15284 81. RY*( 5) C 3 0.00056 1.43080 82. RY*( 6) C 3 0.00016 2.20076 83. RY*( 7) C 3 0.00014 2.68323 84. RY*( 8) C 3 0.00009 2.83370 85. RY*( 9) C 3 0.00003 4.26051 86. RY*( 10) C 3 0.00002 2.79697 87. RY*( 1) C 4 0.00705 1.43123 88. RY*( 2) C 4 0.00444 0.99965 89. RY*( 3) C 4 0.00103 1.77983 90. RY*( 4) C 4 0.00051 1.33382 91. RY*( 5) C 4 0.00028 1.40027 92. RY*( 6) C 4 0.00010 2.71683 93. RY*( 7) C 4 0.00003 2.54153 94. RY*( 8) C 4 0.00001 2.62609 95. RY*( 9) C 4 0.00001 4.43134 96. RY*( 10) C 4 0.00000 2.15700 97. RY*( 1) C 5 0.00611 1.46651 98. RY*( 2) C 5 0.00357 0.88618 99. RY*( 3) C 5 0.00070 2.19904 100. RY*( 4) C 5 0.00054 0.93166 101. RY*( 5) C 5 0.00026 1.38532 102. RY*( 6) C 5 0.00012 2.69984 103. RY*( 7) C 5 0.00001 2.42797 104. RY*( 8) C 5 0.00001 4.43519 105. RY*( 9) C 5 0.00000 2.53065 106. RY*( 10) C 5 0.00000 2.21785 107. RY*( 1) C 6 0.00604 1.46014 108. RY*( 2) C 6 0.00344 0.87362 109. RY*( 3) C 6 0.00091 2.21196 110. RY*( 4) C 6 0.00054 0.89896 111. RY*( 5) C 6 0.00018 1.47310 112. RY*( 6) C 6 0.00012 2.69293 113. RY*( 7) C 6 0.00001 2.68578 114. RY*( 8) C 6 0.00001 2.42720 115. RY*( 9) C 6 0.00001 4.34137 116. RY*( 10) C 6 0.00000 2.02666 117. RY*( 1) C 7 0.00643 1.46123 118. RY*( 2) C 7 0.00365 0.88599 119. RY*( 3) C 7 0.00072 2.20609 120. RY*( 4) C 7 0.00063 0.91632 121. RY*( 5) C 7 0.00027 1.39260 122. RY*( 6) C 7 0.00011 2.69075 123. RY*( 7) C 7 0.00001 4.42090 124. RY*( 8) C 7 0.00001 2.40308 125. RY*( 9) C 7 0.00001 2.55099 126. RY*( 10) C 7 0.00000 2.24379 127. RY*( 1) C 8 0.00574 1.49597 128. RY*( 2) C 8 0.00337 1.00347 129. RY*( 3) C 8 0.00111 1.87002 130. RY*( 4) C 8 0.00062 1.24621 131. RY*( 5) C 8 0.00026 1.46502 132. RY*( 6) C 8 0.00011 2.73635 133. RY*( 7) C 8 0.00004 2.48523 134. RY*( 8) C 8 0.00001 2.55212 135. RY*( 9) C 8 0.00001 4.37423 136. RY*( 10) C 8 0.00001 2.26537 137. RY*( 1) H 9 0.00116 0.88178 138. RY*( 1) H 10 0.00047 0.70248 139. RY*( 1) H 11 0.00046 0.69823 140. RY*( 1) H 12 0.00048 0.70478 141. RY*( 1) H 13 0.00105 0.73414 142. RY*( 1) O 14 0.00364 1.63067 143. RY*( 2) O 14 0.00043 1.40990 144. RY*( 3) O 14 0.00038 2.53731 145. RY*( 4) O 14 0.00015 1.90256 146. RY*( 5) O 14 0.00008 2.25670 147. RY*( 6) O 14 0.00005 2.43717 148. RY*( 7) O 14 0.00001 2.19511 149. RY*( 8) O 14 0.00001 3.11582 150. RY*( 9) O 14 0.00001 2.61981 151. RY*( 10) O 14 0.00000 2.21265 152. RY*( 1) C 15 0.00692 1.51641 153. RY*( 2) C 15 0.00472 1.35354 154. RY*( 3) C 15 0.00259 1.05009 155. RY*( 4) C 15 0.00108 1.46585 156. RY*( 5) C 15 0.00093 2.12198 157. RY*( 6) C 15 0.00025 2.69979 158. RY*( 7) C 15 0.00013 2.25578 159. RY*( 8) C 15 0.00007 2.65042 160. RY*( 9) C 15 0.00003 4.67979 161. RY*( 10) C 15 0.00003 2.65474 162. RY*( 1) C 16 0.00639 1.46924 163. RY*( 2) C 16 0.00387 0.98681 164. RY*( 3) C 16 0.00091 1.77988 165. RY*( 4) C 16 0.00063 1.38162 166. RY*( 5) C 16 0.00028 1.37665 167. RY*( 6) C 16 0.00010 2.71326 168. RY*( 7) C 16 0.00004 2.62334 169. RY*( 8) C 16 0.00001 2.58482 170. RY*( 9) C 16 0.00001 2.20722 171. RY*( 10) C 16 0.00001 4.44333 172. RY*( 1) C 17 0.00624 1.47292 173. RY*( 2) C 17 0.00373 0.89333 174. RY*( 3) C 17 0.00085 2.21421 175. RY*( 4) C 17 0.00059 0.93521 176. RY*( 5) C 17 0.00026 1.40710 177. RY*( 6) C 17 0.00012 2.70201 178. RY*( 7) C 17 0.00000 2.13021 179. RY*( 8) C 17 0.00001 4.43814 180. RY*( 9) C 17 0.00001 2.68844 181. RY*( 10) C 17 0.00001 2.39908 182. RY*( 1) C 18 0.00599 1.47243 183. RY*( 2) C 18 0.00341 0.88673 184. RY*( 3) C 18 0.00083 2.18880 185. RY*( 4) C 18 0.00064 0.94968 186. RY*( 5) C 18 0.00018 1.46468 187. RY*( 6) C 18 0.00012 2.70958 188. RY*( 7) C 18 0.00001 4.37898 189. RY*( 8) C 18 0.00002 2.49248 190. RY*( 9) C 18 0.00000 2.07485 191. RY*( 10) C 18 0.00000 2.61872 192. RY*( 1) C 19 0.00618 1.47120 193. RY*( 2) C 19 0.00366 0.88773 194. RY*( 3) C 19 0.00086 2.18043 195. RY*( 4) C 19 0.00064 0.96296 196. RY*( 5) C 19 0.00023 1.45113 197. RY*( 6) C 19 0.00011 2.69873 198. RY*( 7) C 19 0.00001 2.53070 199. RY*( 8) C 19 0.00001 4.39400 200. RY*( 9) C 19 0.00000 2.14845 201. RY*( 10) C 19 0.00001 2.52874 202. RY*( 1) C 20 0.00646 1.48492 203. RY*( 2) C 20 0.00336 0.94241 204. RY*( 3) C 20 0.00098 1.68188 205. RY*( 4) C 20 0.00072 1.47779 206. RY*( 5) C 20 0.00030 1.39667 207. RY*( 6) C 20 0.00010 2.72074 208. RY*( 7) C 20 0.00002 2.15272 209. RY*( 8) C 20 0.00002 4.52585 210. RY*( 9) C 20 0.00002 2.71941 211. RY*( 10) C 20 0.00002 2.42677 212. RY*( 1) H 21 0.00055 0.74114 213. RY*( 1) H 22 0.00048 0.70981 214. RY*( 1) H 23 0.00047 0.71144 215. RY*( 1) H 24 0.00048 0.71254 216. RY*( 1) H 25 0.00106 0.76717 217. RY*( 1) O 26 0.00258 1.32540 218. RY*( 2) O 26 0.00155 1.44292 219. RY*( 3) O 26 0.00039 1.99015 220. RY*( 4) O 26 0.00008 1.55668 221. RY*( 5) O 26 0.00001 4.12063 222. RY*( 6) O 26 0.00001 2.52569 223. RY*( 7) O 26 0.00001 2.51394 224. RY*( 8) O 26 0.00001 2.49743 225. RY*( 9) O 26 0.00001 2.49257 226. RY*( 10) O 26 0.00001 2.30075 227. RY*( 1) H 27 0.00255 0.84650 228. RY*( 1) H 28 0.00133 0.81980 229. BD*( 1) C 1 - C 2 0.05614 0.61845 230. BD*( 1) C 1 - C 15 0.03150 0.66994 231. BD*( 1) C 1 - O 26 0.01896 0.57976 232. BD*( 1) C 1 - H 28 0.02075 0.70107 233. BD*( 1) C 2 - C 3 0.04630 0.71562 234. BD*( 1) C 2 - O 14 0.00764 0.84702 235. BD*( 2) C 2 - O 14 0.10699 0.19820 238(v),252(r),254(r),143(g) 72(g),230(v) 236. BD*( 1) C 3 - C 4 0.01979 0.83964 237. BD*( 1) C 3 - C 8 0.02036 0.84264 238. BD*( 2) C 3 - C 8 0.37452 0.16298 245(v),240(v),235(v),129(g) 130(g),79(g),80(g),89(v) 120(v) 239. BD*( 1) C 4 - C 5 0.01279 0.86204 240. BD*( 2) C 4 - C 5 0.28396 0.18350 245(v),238(v),100(g),90(g) 252(r),110(v) 241. BD*( 1) C 4 - H 13 0.01058 0.75897 242. BD*( 1) C 5 - C 6 0.01421 0.84519 243. BD*( 1) C 5 - H 12 0.01000 0.74591 244. BD*( 1) C 6 - C 7 0.01392 0.84667 245. BD*( 2) C 6 - C 7 0.31612 0.17265 238(v),240(v),120(g),110(g) 130(v),109(g) 246. BD*( 1) C 6 - H 11 0.00951 0.74248 247. BD*( 1) C 7 - C 8 0.01337 0.85262 248. BD*( 1) C 7 - H 10 0.00974 0.74327 249. BD*( 1) C 8 - H 9 0.01102 0.74877 250. BD*( 1) C 15 - C 16 0.02173 0.85625 251. BD*( 1) C 15 - C 20 0.02041 0.86139 252. BD*( 2) C 15 - C 20 0.34807 0.18397 259(v),254(v),235(r),240(r) 231(v),204(g),154(g),229(v) 164(v),156(g) 253. BD*( 1) C 16 - C 17 0.01326 0.86831 254. BD*( 2) C 16 - C 17 0.31128 0.18838 252(v),259(v),235(r),175(g) 165(g),185(v),174(g) 255. BD*( 1) C 16 - H 25 0.01100 0.75438 256. BD*( 1) C 17 - C 18 0.01398 0.85837 257. BD*( 1) C 17 - H 24 0.00968 0.75394 258. BD*( 1) C 18 - C 19 0.01391 0.86015 259. BD*( 2) C 18 - C 19 0.32281 0.18370 252(v),254(v),195(g),185(g) 184(g),175(v),205(v) 260. BD*( 1) C 18 - H 23 0.00969 0.75341 261. BD*( 1) C 19 - C 20 0.01319 0.86011 262. BD*( 1) C 19 - H 22 0.00962 0.75072 263. BD*( 1) C 20 - H 21 0.01056 0.73704 264. BD*( 1) O 26 - H 27 0.02161 0.72541 ------------------------------- Total Lewis 109.22237 ( 97.5200%) Valence non-Lewis 2.55897 ( 2.2848%) Rydberg non-Lewis 0.21866 ( 0.1952%) ------------------------------- Total unit 1 112.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RMP2-FC\6-31G(d)\C14H12O2\ZDANOVSKAIA\01-Jun-2 018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\R-Benzoin (Conformer 1)\\0,1\C\C,1,1.532052102\C,2,1.484263348,1,121 .0522438\C,3,1.403451535,2,117.7550034,1,177.4147213,0\C,4,1.391948703 ,3,120.0752024,2,-178.78321,0\C,5,1.398277273,4,120.1090352,3,0.365083 78,0\C,6,1.396677574,5,119.9160253,4,-0.37453343,0\C,3,1.403127088,4,1 19.7953331,5,-0.46243015,0\H,8,1.085206632,3,120.7127403,4,178.5050126 ,0\H,7,1.087184233,8,119.6727519,3,179.5970528,0\H,6,1.087427516,5,120 .0741296,4,179.9867739,0\H,5,1.087223954,6,120.0286702,7,179.988236,0\ H,4,1.086420652,5,121.2833373,6,-179.8295575,0\O,2,1.237024856,3,121.3 710493,4,-4.2008087,0\C,1,1.515452993,2,108.7609569,3,70.62932536,0\C, 15,1.400885521,1,119.3867449,2,52.24681969,0\C,16,1.394229327,15,120.2 267593,1,177.8722017,0\C,17,1.398019249,16,120.1436799,15,-0.507429,0\ C,18,1.396192577,17,119.8525683,16,-0.14431599,0\C,19,1.396612377,18,1 19.9611178,17,0.06109333,0\H,20,1.089503281,19,120.0006976,18,-178.773 1327,0\H,19,1.087524426,18,120.1191659,17,-179.1399286,0\H,18,1.087291 013,17,120.0688623,16,179.957968,0\H,17,1.087490988,16,119.8297927,15, 179.7110031,0\H,16,1.088614775,15,119.6621948,1,-1.9718424,0\O,1,1.414 703841,2,109.2866789,3,-167.6180081,0\H,26,0.981563554,1,104.378639,2, -12.61138362,0\H,1,1.099182277,2,109.3917567,3,-48.99742262,0\\Version =EM64L-G09RevD.01\State=1-A\HF=-686.8626617\MP2=-688.9941417\RMSD=3.81 4e-09\PG=C01 [X(C14H12O2)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 9 minutes 38.0 seconds. File lengths (MBytes): RWF= 4852 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 17:16:33 2018.