Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/609841/Gau-12602.inp" -scrdir="/scratch/webmo-13362/609841/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 12603. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Apr-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- SPhos ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 O 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 H 13 B13 12 A12 5 D11 0 H 13 B14 12 A13 5 D12 0 H 13 B15 12 A14 5 D13 0 C 4 B16 5 A15 6 D14 0 C 17 B17 4 A16 5 D15 0 C 18 B18 17 A17 4 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 P 18 B26 17 A25 4 D24 0 C 27 B27 18 A26 17 D25 0 C 28 B28 27 A27 18 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 28 B32 29 A31 30 D30 0 H 33 B33 28 A32 29 D31 0 H 33 B34 28 A33 29 D32 0 H 32 B35 33 A34 28 D33 0 H 32 B36 33 A35 28 D34 0 H 31 B37 30 A36 29 D35 0 H 31 B38 30 A37 29 D36 0 H 30 B39 29 A38 28 D37 0 H 30 B40 29 A39 28 D38 0 H 29 B41 28 A40 33 D39 0 H 29 B42 28 A41 33 D40 0 H 28 B43 29 A42 30 D41 0 C 27 B44 18 A43 17 D42 0 C 45 B45 27 A44 18 D43 0 C 46 B46 45 A45 27 D44 0 C 47 B47 46 A46 45 D45 0 C 48 B48 47 A47 46 D46 0 C 49 B49 48 A48 47 D47 0 H 50 B50 49 A49 48 D48 0 H 50 B51 49 A50 48 D49 0 H 49 B52 48 A51 47 D50 0 H 49 B53 48 A52 47 D51 0 H 48 B54 47 A53 46 D52 0 H 48 B55 47 A54 46 D53 0 H 47 B56 48 A55 49 D54 0 H 47 B57 48 A56 49 D55 0 H 46 B58 47 A57 48 D56 0 H 46 B59 47 A58 48 D57 0 H 45 B60 46 A59 47 D58 0 H 1 B61 2 A60 3 D59 0 H 1 B62 2 A61 3 D60 0 H 1 B63 2 A62 3 D61 0 Variables: B1 1.41779 B2 1.36493 B3 1.40775 B4 1.40621 B5 1.40178 B6 1.39248 B7 1.40096 B8 1.08312 B9 1.08683 B10 1.08311 B11 1.37012 B12 1.41797 B13 1.09167 B14 1.09795 B15 1.09809 B16 1.49902 B17 1.41442 B18 1.40492 B19 1.39492 B20 1.39363 B21 1.39314 B22 1.08671 B23 1.087 B24 1.0873 B25 1.08535 B26 1.86626 B27 1.90528 B28 1.53919 B29 1.5399 B30 1.53563 B31 1.53567 B32 1.54412 B33 1.09675 B34 1.09918 B35 1.1006 B36 1.09809 B37 1.10045 B38 1.09788 B39 1.10009 B40 1.09817 B41 1.09925 B42 1.09647 B43 1.10013 B44 1.89962 B45 1.54851 B46 1.53747 B47 1.53586 B48 1.53566 B49 1.53804 B50 1.10138 B51 1.09553 B52 1.09774 B53 1.09809 B54 1.10083 B55 1.09789 B56 1.09784 B57 1.09802 B58 1.09567 B59 1.10126 B60 1.09714 B61 1.09821 B62 1.09154 B63 1.09766 A1 118.49921 A2 115.23037 A3 118.2475 A4 121.23352 A5 118.94247 A6 121.08967 A7 121.07682 A8 119.29198 A9 119.91382 A10 123.45536 A11 118.45377 A12 105.78165 A13 111.6109 A14 111.68571 A15 120.99022 A16 122.53584 A17 118.08591 A18 121.78698 A19 119.73171 A20 119.40573 A21 119.95283 A22 120.51375 A23 119.84833 A24 119.87062 A25 118.07421 A26 98.89459 A27 117.50519 A28 111.47234 A29 111.62984 A30 111.18847 A31 111.09923 A32 109.7743 A33 110.11536 A34 109.05308 A35 110.01064 A36 109.16369 A37 110.3715 A38 109.06476 A39 109.95711 A40 109.93532 A41 110.12091 A42 107.35057 A43 102.08871 A44 111.98829 A45 113.50618 A46 111.2697 A47 111.26351 A48 111.61336 A49 108.58842 A50 109.97049 A51 109.44727 A52 110.18148 A53 109.14342 A54 110.27884 A55 109.2709 A56 110.24117 A57 110.23939 A58 108.4589 A59 107.28046 A60 111.60969 A61 105.76268 A62 111.62222 D1 179.55284 D2 179.51349 D3 0.42063 D4 -0.23038 D5 -0.40309 D6 -179.81771 D7 -179.97688 D8 -179.9067 D9 -179.64571 D10 -1.69554 D11 -179.08764 D12 -60.3402 D13 62.12685 D14 177.24374 D15 99.59901 D16 179.2568 D17 0.14384 D18 0.33022 D19 -0.29871 D20 -179.70757 D21 179.92124 D22 -179.90556 D23 -179.75217 D24 -1.38541 D25 -93.85512 D26 -70.67107 D27 175.24972 D28 55.15003 D29 -54.96161 D30 -54.69454 D31 177.04005 D32 -66.18454 D33 65.76316 D34 -177.81065 D35 65.50339 D36 -177.78804 D37 -65.61861 D38 177.94892 D39 65.80981 D40 -176.70177 D41 61.87087 D42 158.52052 D43 171.29259 D44 69.80886 D45 55.1792 D46 -54.43916 D47 54.42723 D48 64.69001 D49 -179.31609 D50 -66.76224 D51 176.16641 D52 66.10874 D53 -177.25808 D54 66.82637 D55 -176.1873 D56 -179.66311 D57 -64.15396 D58 -170.35041 D59 61.57965 D60 -179.69168 D61 -60.96325 Stoichiometry C26H35O2P Framework group C1[X(C26H35O2P)] Deg. of freedom 186 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 2.340816 -3.689774 -0.946533 2 8 0 2.112522 -2.473996 -0.253785 3 6 0 2.520787 -1.307607 -0.833354 4 6 0 2.251315 -0.142228 -0.091042 5 6 0 2.654556 1.094782 -0.624542 6 6 0 3.300327 1.175084 -1.866126 7 6 0 3.546862 0.001924 -2.574588 8 6 0 3.165723 -1.241295 -2.075267 9 1 0 3.370338 -2.137819 -2.647574 10 1 0 4.047523 0.057556 -3.537628 11 1 0 3.605819 2.129115 -2.277975 12 8 0 2.360272 2.188843 0.145943 13 6 0 2.759071 3.468337 -0.317199 14 1 0 2.440494 4.174933 0.451544 15 1 0 3.848276 3.532665 -0.439657 16 1 0 2.274274 3.724763 -1.268527 17 6 0 1.616390 -0.228190 1.264154 18 6 0 0.217361 -0.333843 1.443441 19 6 0 -0.276338 -0.424522 2.755626 20 6 0 0.572228 -0.409431 3.862655 21 6 0 1.948672 -0.295000 3.676910 22 6 0 2.459122 -0.203344 2.383903 23 1 0 3.531329 -0.118603 2.228599 24 1 0 2.621481 -0.280648 4.530543 25 1 0 0.156139 -0.483058 4.864490 26 1 0 -1.344681 -0.510737 2.926462 27 15 0 -0.865914 -0.326226 -0.076225 28 6 0 -1.267969 1.534988 -0.142073 29 6 0 -2.204446 2.098703 0.941592 30 6 0 -2.341038 3.628354 0.828467 31 6 0 -2.800659 4.053450 -0.573746 32 6 0 -1.867631 3.493305 -1.657250 33 6 0 -1.727394 1.964819 -1.552207 34 1 0 -1.016999 1.596495 -2.302229 35 1 0 -2.696374 1.504051 -1.790900 36 1 0 -0.873685 3.953533 -1.549618 37 1 0 -2.232186 3.769471 -2.655565 38 1 0 -3.821074 3.680151 -0.748054 39 1 0 -2.853231 5.147865 -0.643272 40 1 0 -1.368172 4.093120 1.046922 41 1 0 -3.041564 3.999342 1.588478 42 1 0 -3.202882 1.649107 0.844990 43 1 0 -1.831166 1.833493 1.937873 44 1 0 -0.274349 1.978583 0.019850 45 6 0 -2.452876 -1.152274 0.562318 46 6 0 -3.604231 -1.071683 -0.470045 47 6 0 -3.379102 -1.952792 -1.709710 48 6 0 -3.126143 -3.415406 -1.315188 49 6 0 -1.968641 -3.529560 -0.312486 50 6 0 -2.196832 -2.638288 0.920047 51 1 0 -3.081536 -3.008166 1.461828 52 1 0 -1.351299 -2.730905 1.610470 53 1 0 -1.030406 -3.239059 -0.802753 54 1 0 -1.847556 -4.572471 0.009200 55 1 0 -4.039544 -3.830185 -0.861889 56 1 0 -2.919413 -4.020038 -2.207958 57 1 0 -2.518916 -1.577141 -2.279113 58 1 0 -4.251488 -1.883646 -2.372884 59 1 0 -3.788761 -0.034369 -0.770746 60 1 0 -4.523899 -1.407557 0.034117 61 1 0 -2.790667 -0.633908 1.468354 62 1 0 3.412495 -3.869798 -1.105179 63 1 0 1.934163 -4.475918 -0.307723 64 1 0 1.824303 -3.706653 -1.914922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1687382 0.1511782 0.1189652 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 0.5484671660D+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 **** 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 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 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 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 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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 **** 48 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 **** 49 0 S 6 1.00 0.000000000000 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0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 51 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 **** 52 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 **** 53 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 **** 54 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 **** 55 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 **** 56 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 **** 57 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 **** 58 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 **** 59 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 **** 60 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 **** 61 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 **** 62 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 **** 63 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 **** 64 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 509 symmetry adapted cartesian basis functions of A symmetry. There are 509 symmetry adapted basis functions of A symmetry. 509 basis functions, 976 primitive gaussians, 509 cartesian basis functions 111 alpha electrons 111 beta electrons nuclear repulsion energy 3181.2516423112 Hartrees. NAtoms= 64 NActive= 64 NUniq= 64 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 509 RedAO= T EigKep= 3.51D-04 NBF= 509 NBsUse= 509 1.00D-06 EigRej= -1.00D+00 NBFU= 509 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1503.63844577 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0084 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.05544 -19.17453 -19.17103 -10.24298 -10.24189 Alpha occ. eigenvalues -- -10.23858 -10.23497 -10.18951 -10.18733 -10.18204 Alpha occ. eigenvalues -- -10.18172 -10.17956 -10.17932 -10.17911 -10.17874 Alpha occ. eigenvalues -- -10.17703 -10.17671 -10.17602 -10.17581 -10.17369 Alpha occ. eigenvalues -- -10.17167 -10.17138 -10.17105 -10.17009 -10.16974 Alpha occ. eigenvalues -- -10.16963 -10.16824 -10.16753 -10.16612 -6.52251 Alpha occ. eigenvalues -- -4.68530 -4.68486 -4.68001 -1.05986 -1.05699 Alpha occ. eigenvalues -- -0.85247 -0.83420 -0.81970 -0.81386 -0.77097 Alpha occ. eigenvalues -- -0.74825 -0.74732 -0.72963 -0.72832 -0.72464 Alpha occ. eigenvalues -- -0.72362 -0.72183 -0.69861 -0.68017 -0.63012 Alpha occ. eigenvalues -- -0.61365 -0.59926 -0.59607 -0.59222 -0.58669 Alpha occ. eigenvalues -- -0.57943 -0.57190 -0.55208 -0.54158 -0.53350 Alpha occ. eigenvalues -- -0.50958 -0.49355 -0.49056 -0.48105 -0.46811 Alpha occ. eigenvalues -- -0.46765 -0.46611 -0.46157 -0.45873 -0.44017 Alpha occ. eigenvalues -- -0.43934 -0.43593 -0.43209 -0.42895 -0.42700 Alpha occ. eigenvalues -- -0.42619 -0.41044 -0.40918 -0.40450 -0.40137 Alpha occ. eigenvalues -- -0.38855 -0.37728 -0.37440 -0.37298 -0.36815 Alpha occ. eigenvalues -- -0.36575 -0.36564 -0.36277 -0.35787 -0.34928 Alpha occ. eigenvalues -- -0.34083 -0.33990 -0.33495 -0.33258 -0.33209 Alpha occ. eigenvalues -- -0.33019 -0.32654 -0.31587 -0.31320 -0.30920 Alpha occ. eigenvalues -- -0.29719 -0.29304 -0.28961 -0.28911 -0.28226 Alpha occ. eigenvalues -- -0.26975 -0.23830 -0.23413 -0.21991 -0.21080 Alpha occ. eigenvalues -- -0.19256 Alpha virt. eigenvalues -- -0.00066 0.00345 0.01167 0.02886 0.06529 Alpha virt. eigenvalues -- 0.07535 0.08194 0.08944 0.09719 0.09796 Alpha virt. eigenvalues -- 0.10337 0.11377 0.11868 0.12984 0.13169 Alpha virt. eigenvalues -- 0.13547 0.14141 0.14240 0.14588 0.14905 Alpha virt. eigenvalues -- 0.15084 0.15981 0.16193 0.16295 0.16403 Alpha virt. eigenvalues -- 0.16741 0.16866 0.17109 0.17301 0.17427 Alpha virt. eigenvalues -- 0.17735 0.18301 0.18376 0.18638 0.18977 Alpha virt. eigenvalues -- 0.19215 0.19332 0.19661 0.19696 0.20223 Alpha virt. eigenvalues -- 0.20766 0.21185 0.21342 0.21488 0.22860 Alpha virt. eigenvalues -- 0.23941 0.24363 0.24817 0.25196 0.25421 Alpha virt. eigenvalues -- 0.25910 0.26076 0.26405 0.27400 0.27760 Alpha virt. eigenvalues -- 0.28800 0.29041 0.29720 0.29801 0.30771 Alpha virt. eigenvalues -- 0.30925 0.31663 0.32483 0.33449 0.34613 Alpha virt. eigenvalues -- 0.37143 0.37790 0.38606 0.39609 0.40564 Alpha virt. eigenvalues -- 0.43206 0.45270 0.47152 0.47910 0.49054 Alpha virt. eigenvalues -- 0.50146 0.50552 0.51363 0.51666 0.52798 Alpha virt. eigenvalues -- 0.53115 0.53699 0.54029 0.54491 0.54539 Alpha virt. eigenvalues -- 0.55017 0.55564 0.56106 0.56568 0.57061 Alpha virt. eigenvalues -- 0.57606 0.57785 0.57907 0.58301 0.58988 Alpha virt. eigenvalues -- 0.59203 0.60022 0.60678 0.60767 0.61085 Alpha virt. eigenvalues -- 0.61302 0.61806 0.62306 0.62531 0.63026 Alpha virt. eigenvalues -- 0.63700 0.63910 0.64787 0.64895 0.65384 Alpha virt. eigenvalues -- 0.66024 0.66216 0.66675 0.67265 0.68328 Alpha virt. eigenvalues -- 0.69619 0.71000 0.71047 0.71464 0.71601 Alpha virt. eigenvalues -- 0.72186 0.72705 0.73521 0.74910 0.75288 Alpha virt. eigenvalues -- 0.75477 0.76505 0.77326 0.78138 0.79043 Alpha virt. eigenvalues -- 0.80181 0.81111 0.81743 0.82477 0.83235 Alpha virt. eigenvalues -- 0.83606 0.83698 0.84085 0.84465 0.84789 Alpha virt. eigenvalues -- 0.85201 0.85270 0.85417 0.86258 0.86813 Alpha virt. eigenvalues -- 0.86920 0.87509 0.88474 0.88777 0.89022 Alpha virt. eigenvalues -- 0.89770 0.90106 0.90502 0.90661 0.91193 Alpha virt. eigenvalues -- 0.91426 0.92197 0.92578 0.92973 0.93785 Alpha virt. eigenvalues -- 0.93870 0.94245 0.94644 0.94998 0.95160 Alpha virt. eigenvalues -- 0.95434 0.96393 0.96901 0.97217 0.98001 Alpha virt. eigenvalues -- 0.98443 0.99299 1.00130 1.00572 1.00747 Alpha virt. eigenvalues -- 1.01062 1.01438 1.02308 1.03466 1.03940 Alpha virt. eigenvalues -- 1.04112 1.04448 1.04684 1.06015 1.06762 Alpha virt. eigenvalues -- 1.07314 1.08953 1.09252 1.09778 1.10165 Alpha virt. eigenvalues -- 1.12371 1.12768 1.14156 1.15221 1.16092 Alpha virt. eigenvalues -- 1.18029 1.19479 1.20593 1.21021 1.22126 Alpha virt. eigenvalues -- 1.22560 1.24147 1.25190 1.25896 1.27600 Alpha virt. eigenvalues -- 1.28153 1.29505 1.31014 1.32924 1.32989 Alpha virt. eigenvalues -- 1.34037 1.36444 1.39351 1.39596 1.40114 Alpha virt. eigenvalues -- 1.40931 1.41336 1.41946 1.43327 1.44556 Alpha virt. eigenvalues -- 1.45407 1.46253 1.46393 1.47427 1.48037 Alpha virt. eigenvalues -- 1.48764 1.49340 1.50467 1.51283 1.51681 Alpha virt. eigenvalues -- 1.53922 1.54602 1.56057 1.57889 1.59123 Alpha virt. eigenvalues -- 1.60244 1.61283 1.63438 1.65612 1.68527 Alpha virt. eigenvalues -- 1.70390 1.71063 1.72155 1.72753 1.74155 Alpha virt. eigenvalues -- 1.74815 1.75763 1.76253 1.77127 1.79199 Alpha virt. eigenvalues -- 1.79898 1.80406 1.81454 1.82869 1.84316 Alpha virt. eigenvalues -- 1.85183 1.87796 1.88635 1.89407 1.89923 Alpha virt. eigenvalues -- 1.90698 1.91215 1.92824 1.92896 1.93782 Alpha virt. eigenvalues -- 1.94061 1.94730 1.94917 1.95480 1.95708 Alpha virt. eigenvalues -- 1.96184 1.96399 1.97159 1.99470 2.00724 Alpha virt. eigenvalues -- 2.00960 2.01424 2.02138 2.02245 2.02904 Alpha virt. eigenvalues -- 2.03714 2.05312 2.06565 2.07311 2.08014 Alpha virt. eigenvalues -- 2.09022 2.09170 2.09927 2.10690 2.12251 Alpha virt. eigenvalues -- 2.12793 2.13169 2.13778 2.14077 2.15505 Alpha virt. eigenvalues -- 2.16402 2.16902 2.17226 2.18199 2.18985 Alpha virt. eigenvalues -- 2.21055 2.22280 2.23839 2.24517 2.25761 Alpha virt. eigenvalues -- 2.26372 2.27377 2.27684 2.27963 2.29727 Alpha virt. eigenvalues -- 2.30071 2.32315 2.32725 2.36312 2.36417 Alpha virt. eigenvalues -- 2.37331 2.37735 2.37989 2.38237 2.38937 Alpha virt. eigenvalues -- 2.39322 2.39865 2.40166 2.40809 2.41050 Alpha virt. eigenvalues -- 2.41262 2.41678 2.42238 2.42670 2.44801 Alpha virt. eigenvalues -- 2.46682 2.50478 2.55808 2.56842 2.58440 Alpha virt. eigenvalues -- 2.59543 2.60311 2.61514 2.62021 2.63015 Alpha virt. eigenvalues -- 2.64386 2.65084 2.65763 2.67718 2.68232 Alpha virt. eigenvalues -- 2.68543 2.69956 2.70194 2.71950 2.72369 Alpha virt. eigenvalues -- 2.73578 2.74783 2.75308 2.76633 2.77851 Alpha virt. eigenvalues -- 2.79434 2.81528 2.82602 2.83298 2.84950 Alpha virt. eigenvalues -- 2.85724 2.91274 3.01578 3.06790 3.09612 Alpha virt. eigenvalues -- 3.09972 3.26183 3.37901 3.46248 3.60725 Alpha virt. eigenvalues -- 4.06985 4.10210 4.10937 4.13382 4.14952 Alpha virt. eigenvalues -- 4.15179 4.16995 4.21856 4.23140 4.26657 Alpha virt. eigenvalues -- 4.27324 4.28091 4.30822 4.32692 4.33854 Alpha virt. eigenvalues -- 4.37933 4.40780 4.44158 4.49447 4.55855 Alpha virt. eigenvalues -- 4.56011 4.57107 4.58712 4.60936 4.62927 Alpha virt. eigenvalues -- 4.65237 4.77682 4.90469 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.05544 -19.17453 -19.17103 -10.24298 -10.24189 1 1 C 1S -0.00000 -0.00000 0.00001 0.00003 -0.00021 2 2S -0.00001 -0.00001 0.00019 0.00004 -0.00009 3 2PX 0.00000 -0.00000 -0.00010 -0.00001 0.00001 4 2PY -0.00001 0.00001 0.00035 0.00001 0.00003 5 2PZ -0.00000 0.00000 0.00027 0.00002 0.00000 6 3S 0.00003 0.00006 -0.00158 -0.00005 -0.00024 7 3PX -0.00005 0.00001 0.00021 -0.00003 0.00022 8 3PY 0.00001 0.00004 -0.00052 -0.00011 0.00016 9 3PZ 0.00000 -0.00001 -0.00052 0.00006 -0.00047 10 4XX -0.00001 0.00000 0.00003 0.00000 0.00003 11 4YY -0.00001 0.00001 0.00031 -0.00001 0.00015 12 4ZZ -0.00000 -0.00000 0.00014 0.00002 -0.00006 13 4XY -0.00001 0.00000 -0.00008 -0.00001 0.00002 14 4XZ -0.00000 0.00000 -0.00005 -0.00001 0.00007 15 4YZ -0.00001 0.00000 0.00023 0.00001 -0.00003 16 2 O 1S -0.00000 0.00010 0.99260 0.00001 0.00017 17 2S -0.00003 -0.00002 0.02536 0.00003 0.00122 18 2PX -0.00003 0.00000 0.00045 -0.00000 -0.00001 19 2PY 0.00001 -0.00001 -0.00008 -0.00002 0.00006 20 2PZ 0.00000 -0.00001 -0.00089 0.00001 0.00001 21 3S 0.00030 0.00027 0.01587 -0.00062 -0.00691 22 3PX 0.00011 0.00000 0.00027 -0.00002 -0.00092 23 3PY 0.00010 0.00006 0.00128 0.00018 -0.00297 24 3PZ -0.00005 0.00001 -0.00034 0.00006 0.00129 25 4XX -0.00001 -0.00002 -0.00850 -0.00000 0.00079 26 4YY 0.00002 -0.00003 -0.00858 0.00008 -0.00007 27 4ZZ 0.00001 -0.00002 -0.00857 -0.00001 0.00058 28 4XY 0.00000 -0.00000 0.00004 0.00002 -0.00036 29 4XZ 0.00001 0.00000 0.00003 -0.00000 0.00026 30 4YZ 0.00000 0.00001 -0.00011 -0.00003 0.00048 31 3 C 1S 0.00001 -0.00000 -0.00006 0.00218 0.99300 32 2S 0.00004 -0.00006 0.00008 0.00037 0.04951 33 2PX -0.00003 -0.00000 -0.00013 -0.00001 -0.00032 34 2PY 0.00001 0.00006 -0.00033 -0.00008 -0.00082 35 2PZ -0.00000 0.00002 0.00022 -0.00001 0.00038 36 3S -0.00003 0.00222 0.00011 -0.00868 -0.02094 37 3PX 0.00037 0.00027 0.00202 -0.00097 -0.00378 38 3PY 0.00035 0.00109 0.00406 -0.00424 -0.01079 39 3PZ -0.00039 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4XX -0.01864 116 4YY 0.00963 117 4ZZ -0.00147 118 4XY 0.00466 119 4XZ 0.00515 120 4YZ 0.01027 121 9 H 1S 0.53326 122 2S 0.33953 123 10 H 1S 0.53412 124 2S 0.33804 125 11 H 1S 0.53331 126 2S 0.34018 127 12 O 1S 1.99211 128 2S 0.88809 129 2PX 1.08466 130 2PY 0.81451 131 2PZ 1.02894 132 3S 1.04314 133 3PX 0.65733 134 3PY 0.38126 135 3PZ 0.61251 136 4XX -0.01457 137 4YY 0.01313 138 4ZZ -0.01063 139 4XY 0.00640 140 4XZ 0.00394 141 4YZ 0.01048 142 13 C 1S 1.99182 143 2S 0.68823 144 2PX 0.73854 145 2PY 0.59363 146 2PZ 0.74204 147 3S 0.57926 148 3PX 0.32037 149 3PY 0.18256 150 3PZ 0.32685 151 4XX 0.00823 152 4YY 0.00605 153 4ZZ 0.00579 154 4XY 0.01059 155 4XZ 0.00606 156 4YZ 0.01611 157 14 H 1S 0.53154 158 2S 0.29841 159 15 H 1S 0.53174 160 2S 0.31660 161 16 H 1S 0.53207 162 2S 0.31513 163 17 C 1S 1.99214 164 2S 0.71296 165 2PX 0.75454 166 2PY 0.57905 167 2PZ 0.73382 168 3S 0.46517 169 3PX 0.12653 170 3PY 0.36862 171 3PZ 0.18051 172 4XX 0.00220 173 4YY -0.02372 174 4ZZ 0.00309 175 4XY 0.00584 176 4XZ 0.01507 177 4YZ 0.00456 178 18 C 1S 1.99229 179 2S 0.70223 180 2PX 0.73612 181 2PY 0.57017 182 2PZ 0.73688 183 3S 0.59036 184 3PX 0.19290 185 3PY 0.42017 186 3PZ 0.16721 187 4XX 0.00288 188 4YY -0.02235 189 4ZZ 0.00454 190 4XY 0.00497 191 4XZ 0.01045 192 4YZ 0.00426 193 19 C 1S 1.99200 194 2S 0.70931 195 2PX 0.75092 196 2PY 0.56687 197 2PZ 0.75644 198 3S 0.54188 199 3PX 0.25225 200 3PY 0.42299 201 3PZ 0.17898 202 4XX 0.01345 203 4YY -0.02444 204 4ZZ 0.00113 205 4XY 0.00204 206 4XZ 0.01110 207 4YZ 0.00624 208 20 C 1S 1.99190 209 2S 0.71086 210 2PX 0.76031 211 2PY 0.56745 212 2PZ 0.74909 213 3S 0.50675 214 3PX 0.18047 215 3PY 0.43166 216 3PZ 0.20833 217 4XX 0.00127 218 4YY -0.02414 219 4ZZ 0.01133 220 4XY 0.00565 221 4XZ 0.01271 222 4YZ 0.00266 223 21 C 1S 1.99189 224 2S 0.71144 225 2PX 0.75784 226 2PY 0.56465 227 2PZ 0.75538 228 3S 0.51835 229 3PX 0.18951 230 3PY 0.42724 231 3PZ 0.21496 232 4XX 0.00375 233 4YY -0.02413 234 4ZZ 0.00727 235 4XY 0.00464 236 4XZ 0.01444 237 4YZ 0.00363 238 22 C 1S 1.99191 239 2S 0.71349 240 2PX 0.74698 241 2PY 0.56706 242 2PZ 0.76081 243 3S 0.50875 244 3PX 0.21430 245 3PY 0.42877 246 3PZ 0.17828 247 4XX 0.01348 248 4YY -0.02416 249 4ZZ 0.00129 250 4XY 0.00211 251 4XZ 0.01098 252 4YZ 0.00619 253 23 H 1S 0.53363 254 2S 0.33937 255 24 H 1S 0.53381 256 2S 0.34095 257 25 H 1S 0.53387 258 2S 0.34266 259 26 H 1S 0.53618 260 2S 0.33581 261 27 P 1S 1.99857 262 2S 1.99106 263 2PX 1.98741 264 2PY 1.98765 265 2PZ 1.98895 266 3S 1.27205 267 3PX 0.73376 268 3PY 0.73385 269 3PZ 0.87242 270 4S 0.39400 271 4PX 0.11100 272 4PY 0.12551 273 4PZ 0.30232 274 5XX 0.00425 275 5YY 0.01511 276 5ZZ -0.00465 277 5XY 0.02465 278 5XZ 0.03203 279 5YZ 0.01159 280 28 C 1S 1.99250 281 2S 0.67625 282 2PX 0.70620 283 2PY 0.66322 284 2PZ 0.68775 285 3S 0.64528 286 3PX 0.31380 287 3PY 0.33870 288 3PZ 0.25234 289 4XX 0.00524 290 4YY -0.00167 291 4ZZ -0.00308 292 4XY 0.00663 293 4XZ 0.00745 294 4YZ 0.00656 295 29 C 1S 1.99226 296 2S 0.67946 297 2PX 0.70357 298 2PY 0.68698 299 2PZ 0.70873 300 3S 0.59561 301 3PX 0.30245 302 3PY 0.26602 303 3PZ 0.30736 304 4XX 0.00345 305 4YY -0.00325 306 4ZZ 0.00469 307 4XY 0.00850 308 4XZ 0.00604 309 4YZ 0.00608 310 30 C 1S 1.99220 311 2S 0.68014 312 2PX 0.71073 313 2PY 0.69003 314 2PZ 0.69770 315 3S 0.59288 316 3PX 0.32143 317 3PY 0.27207 318 3PZ 0.27633 319 4XX 0.00459 320 4YY -0.00275 321 4ZZ -0.00045 322 4XY 0.00809 323 4XZ 0.00886 324 4YZ 0.00714 325 31 C 1S 1.99216 326 2S 0.67967 327 2PX 0.69971 328 2PY 0.71123 329 2PZ 0.69011 330 3S 0.59122 331 3PX 0.30004 332 3PY 0.31190 333 3PZ 0.25100 334 4XX 0.00424 335 4YY 0.00862 336 4ZZ -0.00428 337 4XY 0.00437 338 4XZ 0.00748 339 4YZ 0.00505 340 32 C 1S 1.99220 341 2S 0.68004 342 2PX 0.70231 343 2PY 0.69110 344 2PZ 0.70544 345 3S 0.59288 346 3PX 0.30484 347 3PY 0.26876 348 3PZ 0.29707 349 4XX 0.00315 350 4YY -0.00300 351 4ZZ 0.00473 352 4XY 0.00850 353 4XZ 0.00599 354 4YZ 0.00606 355 33 C 1S 1.99226 356 2S 0.67988 357 2PX 0.71294 358 2PY 0.69024 359 2PZ 0.69337 360 3S 0.59987 361 3PX 0.32846 362 3PY 0.26679 363 3PZ 0.28526 364 4XX 0.00467 365 4YY -0.00287 366 4ZZ -0.00078 367 4XY 0.00804 368 4XZ 0.00900 369 4YZ 0.00734 370 34 H 1S 0.53014 371 2S 0.32393 372 35 H 1S 0.53283 373 2S 0.33274 374 36 H 1S 0.53148 375 2S 0.34577 376 37 H 1S 0.53172 377 2S 0.34074 378 38 H 1S 0.53107 379 2S 0.34390 380 39 H 1S 0.53197 381 2S 0.34151 382 40 H 1S 0.53105 383 2S 0.34172 384 41 H 1S 0.53176 385 2S 0.34140 386 42 H 1S 0.53249 387 2S 0.33658 388 43 H 1S 0.53130 389 2S 0.32925 390 44 H 1S 0.52545 391 2S 0.30998 392 45 C 1S 1.99245 393 2S 0.67486 394 2PX 0.67396 395 2PY 0.68593 396 2PZ 0.69793 397 3S 0.64711 398 3PX 0.30744 399 3PY 0.28269 400 3PZ 0.29971 401 4XX -0.00307 402 4YY -0.00145 403 4ZZ 0.00164 404 4XY 0.00662 405 4XZ 0.00862 406 4YZ 0.00867 407 46 C 1S 1.99227 408 2S 0.67875 409 2PX 0.68870 410 2PY 0.71228 411 2PZ 0.69377 412 3S 0.60501 413 3PX 0.30374 414 3PY 0.31674 415 3PZ 0.26826 416 4XX 0.00092 417 4YY 0.00606 418 4ZZ -0.00457 419 4XY 0.00442 420 4XZ 0.01097 421 4YZ 0.00766 422 47 C 1S 1.99216 423 2S 0.67896 424 2PX 0.71775 425 2PY 0.68933 426 2PZ 0.69637 427 3S 0.59271 428 3PX 0.32689 429 3PY 0.25680 430 3PZ 0.28613 431 4XX 0.00489 432 4YY -0.00403 433 4ZZ -0.00192 434 4XY 0.00538 435 4XZ 0.01270 436 4YZ 0.00845 437 48 C 1S 1.99216 438 2S 0.67997 439 2PX 0.69953 440 2PY 0.69484 441 2PZ 0.70598 442 3S 0.59182 443 3PX 0.29164 444 3PY 0.27427 445 3PZ 0.29629 446 4XX 0.00081 447 4YY -0.00187 448 4ZZ 0.00075 449 4XY 0.00691 450 4XZ 0.00865 451 4YZ 0.01030 452 49 C 1S 1.99219 453 2S 0.67884 454 2PX 0.70351 455 2PY 0.70573 456 2PZ 0.69366 457 3S 0.59463 458 3PX 0.30474 459 3PY 0.30157 460 3PZ 0.26715 461 4XX 0.00206 462 4YY 0.00593 463 4ZZ -0.00492 464 4XY 0.00359 465 4XZ 0.01082 466 4YZ 0.00787 467 50 C 1S 1.99225 468 2S 0.67878 469 2PX 0.71826 470 2PY 0.67666 471 2PZ 0.70073 472 3S 0.60143 473 3PX 0.33121 474 3PY 0.25867 475 3PZ 0.29562 476 4XX 0.00473 477 4YY -0.00374 478 4ZZ -0.00189 479 4XY 0.00563 480 4XZ 0.01274 481 4YZ 0.00815 482 51 H 1S 0.53083 483 2S 0.34575 484 52 H 1S 0.53002 485 2S 0.32120 486 53 H 1S 0.52950 487 2S 0.31182 488 54 H 1S 0.53243 489 2S 0.34512 490 55 H 1S 0.53144 491 2S 0.34705 492 56 H 1S 0.53221 493 2S 0.34283 494 57 H 1S 0.52957 495 2S 0.31627 496 58 H 1S 0.53229 497 2S 0.34351 498 59 H 1S 0.53393 499 2S 0.32622 500 60 H 1S 0.53057 501 2S 0.34241 502 61 H 1S 0.53347 503 2S 0.32259 504 62 H 1S 0.53216 505 2S 0.31924 506 63 H 1S 0.53162 507 2S 0.29815 508 64 H 1S 0.53179 509 2S 0.31365 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.213921 2 O -0.506506 3 C 0.377963 4 C -0.124164 5 C 0.357850 6 C -0.199932 7 C -0.142216 8 C -0.201135 9 H 0.127211 10 H 0.127840 11 H 0.126510 12 O -0.511284 13 C -0.216121 14 H 0.170051 15 H 0.151656 16 H 0.152807 17 C 0.079608 18 C -0.113091 19 C -0.181163 20 C -0.116291 21 C -0.140843 22 C -0.120231 23 H 0.126996 24 H 0.125236 25 H 0.123471 26 H 0.128009 27 P 0.418490 28 C -0.297151 29 C -0.267921 30 C -0.258954 31 C -0.252523 32 C -0.260066 33 C -0.274469 34 H 0.145935 35 H 0.134437 36 H 0.122747 37 H 0.127538 38 H 0.125023 39 H 0.126515 40 H 0.127238 41 H 0.126834 42 H 0.130928 43 H 0.139448 44 H 0.164570 45 C -0.283108 46 C -0.284979 47 C -0.262558 48 C -0.252042 49 C -0.267365 50 C -0.279231 51 H 0.123420 52 H 0.148773 53 H 0.158680 54 H 0.122452 55 H 0.121513 56 H 0.124960 57 H 0.154152 58 H 0.124203 59 H 0.139848 60 H 0.127023 61 H 0.143942 62 H 0.148607 63 H 0.170223 64 H 0.154559 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259468 2 O -0.506506 3 C 0.377963 4 C -0.124164 5 C 0.357850 6 C -0.073422 7 C -0.014376 8 C -0.073924 12 O -0.511284 13 C 0.258393 17 C 0.079608 18 C -0.113091 19 C -0.053154 20 C 0.007180 21 C -0.015607 22 C 0.006764 27 P 0.418490 28 C -0.132581 29 C 0.002455 30 C -0.004881 31 C -0.000985 32 C -0.009781 33 C 0.005903 45 C -0.139166 46 C -0.018109 47 C 0.015797 48 C -0.005570 49 C 0.013767 50 C -0.007038 Electronic spatial extent (au): = 11120.1025 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9332 Y= 0.4815 Z= -0.7303 Tot= 1.2790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -174.2785 YY= -168.1135 ZZ= -176.6727 XY= 1.7244 XZ= -5.6854 YZ= 0.6821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2569 YY= 4.9080 ZZ= -3.6512 XY= 1.7244 XZ= -5.6854 YZ= 0.6821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.4373 YYY= -3.3692 ZZZ= 15.8704 XYY= 52.3671 XXY= 6.2514 XXZ= -9.0182 XZZ= 23.5564 YZZ= -6.0825 YYZ= -25.5599 XYZ= 5.6615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6477.4425 YYYY= -5367.8629 ZZZZ= -2946.2808 XXXY= 36.1009 XXXZ= -28.8376 YYYX= 13.7522 YYYZ= 44.7717 ZZZX= -21.1494 ZZZY= -0.4495 XXYY= -1913.4125 XXZZ= -1510.7099 YYZZ= -1466.6354 XXYZ= 1.0845 YYXZ= -69.0420 ZZXY= -8.5977 N-N= 3.181251642311D+03 E-N=-9.870552361547D+03 KE= 1.491082219818D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.055442 106.043770 2 O -19.174528 29.023003 3 O -19.171031 29.022952 4 O -10.242979 15.885495 5 O -10.241891 15.885596 6 O -10.238575 15.884347 7 O -10.234966 15.884309 8 O -10.189506 15.883018 9 O -10.187327 15.880285 10 O -10.182043 15.882680 11 O -10.181723 15.883803 12 O -10.179560 15.872932 13 O -10.179318 15.888697 14 O -10.179110 15.880107 15 O -10.178737 15.888411 16 O -10.177035 15.879820 17 O -10.176709 15.881781 18 O -10.176021 15.879787 19 O -10.175813 15.888746 20 O -10.173690 15.886281 21 O -10.171666 15.883386 22 O -10.171378 15.885923 23 O -10.171049 15.887022 24 O -10.170085 15.886029 25 O -10.169741 15.886637 26 O -10.169626 15.886231 27 O -10.168236 15.884492 28 O -10.167532 15.886404 29 O -10.166124 15.886083 30 O -6.522511 15.679095 31 O -4.685296 14.690476 32 O -4.684860 14.695270 33 O -4.680013 14.708777 34 O -1.059863 2.508527 35 O -1.056988 2.527598 36 O -0.852469 1.542637 37 O -0.834200 1.518249 38 O -0.819698 1.286464 39 O -0.813857 1.290332 40 O -0.770966 1.567788 41 O -0.748254 1.514409 42 O -0.747316 1.678066 43 O -0.729629 1.408647 44 O -0.728324 1.400696 45 O -0.724642 1.567271 46 O -0.723619 1.462384 47 O -0.721831 1.559572 48 O -0.698613 1.607297 49 O -0.680170 1.658343 50 O -0.630116 1.547115 51 O -0.613655 1.529112 52 O -0.599260 1.344071 53 O -0.596073 1.354643 54 O -0.592217 1.395315 55 O -0.586694 1.435700 56 O -0.579431 1.671200 57 O -0.571903 1.468867 58 O -0.552077 1.334786 59 O -0.541582 1.097073 60 O -0.533496 1.491332 61 O -0.509577 1.231203 62 O -0.493546 1.407352 63 O -0.490556 1.370601 64 O -0.481051 1.572069 65 O -0.468107 1.041716 66 O -0.467651 1.113248 67 O -0.466107 1.246343 68 O -0.461571 1.220597 69 O -0.458726 1.057611 70 O -0.440174 1.354414 71 O -0.439345 1.459708 72 O -0.435928 1.106773 73 O -0.432093 1.173121 74 O -0.428949 1.055430 75 O -0.427003 0.983433 76 O -0.426187 1.045735 77 O -0.410439 1.211012 78 O -0.409179 1.179599 79 O -0.404497 1.159098 80 O -0.401371 1.478810 81 O -0.388555 1.387835 82 O -0.377285 1.277017 83 O -0.374403 1.285470 84 O -0.372985 1.217667 85 O -0.368152 1.270461 86 O -0.365753 1.170113 87 O -0.365636 1.166844 88 O -0.362775 1.254465 89 O -0.357866 1.364754 90 O -0.349282 1.199357 91 O -0.340834 1.386638 92 O -0.339900 1.541003 93 O -0.334950 1.463264 94 O -0.332584 1.210855 95 O -0.332085 1.379156 96 O -0.330192 1.810443 97 O -0.326539 1.220143 98 O -0.315875 1.145848 99 O -0.313196 1.776580 100 O -0.309196 1.254083 101 O -0.297188 1.538380 102 O -0.293036 1.399731 103 O -0.289609 1.352940 104 O -0.289110 1.338481 105 O -0.282255 1.476962 106 O -0.269745 1.434717 107 O -0.238304 1.224524 108 O -0.234134 1.243844 109 O -0.219912 1.542671 110 O -0.210796 1.541660 111 O -0.192557 1.578186 112 V -0.000662 1.402864 113 V 0.003447 1.410812 114 V 0.011667 1.426138 115 V 0.028858 1.662079 116 V 0.065289 1.299136 117 V 0.075351 1.102641 118 V 0.081940 1.018007 119 V 0.089436 1.140509 120 V 0.097194 1.278351 121 V 0.097961 1.001409 122 V 0.103370 1.250598 123 V 0.113772 1.043587 124 V 0.118683 1.040506 125 V 0.129840 1.210373 126 V 0.131690 1.395343 127 V 0.135472 1.041825 128 V 0.141406 1.110266 129 V 0.142400 1.429185 130 V 0.145878 1.432004 131 V 0.149052 1.072161 132 V 0.150843 1.068577 133 V 0.159805 1.269103 134 V 0.161925 1.338892 135 V 0.162945 1.148373 136 V 0.164032 1.004198 137 V 0.167413 1.180078 138 V 0.168657 1.184255 139 V 0.171092 1.201431 140 V 0.173012 1.241922 141 V 0.174268 1.325710 142 V 0.177354 1.228077 143 V 0.183008 1.267530 144 V 0.183758 1.258617 145 V 0.186377 1.118505 146 V 0.189767 1.120835 147 V 0.192148 1.245995 148 V 0.193322 1.162479 149 V 0.196608 1.217228 150 V 0.196963 1.302538 151 V 0.202227 1.305647 152 V 0.207660 1.304722 153 V 0.211849 1.296231 154 V 0.213425 1.345993 155 V 0.214879 1.332471 156 V 0.228599 1.447484 157 V 0.239409 1.321792 158 V 0.243633 1.510942 159 V 0.248169 1.819269 160 V 0.251963 1.654083 161 V 0.254207 1.797869 162 V 0.259096 1.712230 163 V 0.260757 1.897441 164 V 0.264047 1.724853 165 V 0.274005 1.577196 166 V 0.277601 1.579246 167 V 0.287998 1.988170 168 V 0.290407 1.607926 169 V 0.297202 1.553137 170 V 0.298011 1.745932 171 V 0.307707 1.592153 172 V 0.309252 1.593615 173 V 0.316626 1.615408 174 V 0.324828 1.630257 175 V 0.334488 1.587039 176 V 0.346134 1.844740 177 V 0.371432 2.000261 178 V 0.377901 1.981187 179 V 0.386064 2.151102 180 V 0.396090 2.164282 181 V 0.405636 2.089529 182 V 0.432060 2.151783 183 V 0.452697 2.180462 184 V 0.471522 1.783840 185 V 0.479096 2.027814 186 V 0.490536 2.015224 187 V 0.501457 2.041212 188 V 0.505524 2.090105 189 V 0.513628 1.804698 190 V 0.516664 1.945731 191 V 0.527980 1.951769 192 V 0.531151 2.036026 193 V 0.536991 1.968211 194 V 0.540294 1.858678 195 V 0.544913 2.310408 196 V 0.545386 1.850315 197 V 0.550175 1.843877 198 V 0.555639 1.826084 199 V 0.561063 1.953364 200 V 0.565675 2.017940 201 V 0.570609 1.909476 202 V 0.576061 1.945871 203 V 0.577847 2.202096 204 V 0.579073 2.026911 205 V 0.583007 2.072650 206 V 0.589880 2.190648 207 V 0.592026 2.223497 208 V 0.600217 2.111975 209 V 0.606779 2.268387 210 V 0.607675 2.267328 211 V 0.610851 2.090718 212 V 0.613024 2.150134 213 V 0.618064 2.235703 214 V 0.623058 2.067379 215 V 0.625311 2.289823 216 V 0.630256 2.296011 217 V 0.636996 2.364339 218 V 0.639103 2.321573 219 V 0.647868 2.479932 220 V 0.648946 2.673991 221 V 0.653841 2.324868 222 V 0.660242 2.580521 223 V 0.662160 2.577996 224 V 0.666747 2.568654 225 V 0.672655 2.667570 226 V 0.683277 2.331591 227 V 0.696192 2.261041 228 V 0.709996 2.354793 229 V 0.710473 2.456628 230 V 0.714643 2.357351 231 V 0.716010 2.416032 232 V 0.721863 2.508120 233 V 0.727052 2.495971 234 V 0.735206 2.417562 235 V 0.749101 2.392767 236 V 0.752882 2.305859 237 V 0.754774 2.530980 238 V 0.765053 2.388569 239 V 0.773264 2.444999 240 V 0.781376 2.419406 241 V 0.790430 2.337230 242 V 0.801808 2.379853 243 V 0.811108 2.356017 244 V 0.817427 2.363676 245 V 0.824766 2.557118 246 V 0.832345 2.511137 247 V 0.836061 2.555854 248 V 0.836978 2.729507 249 V 0.840851 2.670833 250 V 0.844645 2.537521 251 V 0.847889 2.741885 252 V 0.852010 2.591918 253 V 0.852695 2.578505 254 V 0.854172 2.650018 255 V 0.862575 2.577969 256 V 0.868135 2.585732 257 V 0.869201 2.608442 258 V 0.875093 2.608242 259 V 0.884736 2.585746 260 V 0.887775 2.620254 261 V 0.890224 2.552670 262 V 0.897700 2.658868 263 V 0.901060 2.598615 264 V 0.905023 2.509110 265 V 0.906608 2.558940 266 V 0.911929 2.558184 267 V 0.914257 2.553773 268 V 0.921970 2.450386 269 V 0.925783 2.479350 270 V 0.929725 2.489048 271 V 0.937851 2.507286 272 V 0.938702 2.480892 273 V 0.942454 2.536618 274 V 0.946442 2.573997 275 V 0.949983 2.557290 276 V 0.951598 2.514509 277 V 0.954341 2.549277 278 V 0.963932 2.579010 279 V 0.969006 2.625866 280 V 0.972167 2.564170 281 V 0.980007 2.513687 282 V 0.984434 2.567662 283 V 0.992989 2.503874 284 V 1.001301 2.556994 285 V 1.005721 2.495109 286 V 1.007466 2.557319 287 V 1.010621 2.383002 288 V 1.014382 2.477370 289 V 1.023079 2.511134 290 V 1.034660 2.579403 291 V 1.039402 2.630952 292 V 1.041118 2.523168 293 V 1.044480 2.520408 294 V 1.046842 2.482063 295 V 1.060150 2.380126 296 V 1.067622 2.462542 297 V 1.073140 2.538628 298 V 1.089526 2.626662 299 V 1.092523 2.506521 300 V 1.097780 2.551215 301 V 1.101653 2.486735 302 V 1.123708 2.497547 303 V 1.127678 2.552035 304 V 1.141564 2.732910 305 V 1.152215 2.469241 306 V 1.160923 2.379177 307 V 1.180287 2.491185 308 V 1.194789 2.481695 309 V 1.205926 2.519253 310 V 1.210215 2.461401 311 V 1.221261 2.614370 312 V 1.225603 2.392874 313 V 1.241469 2.694901 314 V 1.251901 2.566412 315 V 1.258955 2.518452 316 V 1.276005 2.554381 317 V 1.281534 2.480586 318 V 1.295050 2.570688 319 V 1.310143 2.654382 320 V 1.329240 2.596862 321 V 1.329892 2.702143 322 V 1.340369 2.643924 323 V 1.364439 2.600069 324 V 1.393509 2.552637 325 V 1.395960 2.558706 326 V 1.401141 2.581199 327 V 1.409305 2.606957 328 V 1.413362 2.599278 329 V 1.419461 2.599363 330 V 1.433270 2.604754 331 V 1.445561 2.627552 332 V 1.454073 2.645895 333 V 1.462527 2.653731 334 V 1.463927 2.632854 335 V 1.474273 2.630563 336 V 1.480370 2.662805 337 V 1.487645 2.692916 338 V 1.493405 2.655821 339 V 1.504665 2.718636 340 V 1.512835 2.682416 341 V 1.516813 2.682828 342 V 1.539219 2.673527 343 V 1.546022 2.754749 344 V 1.560567 2.850635 345 V 1.578886 2.808174 346 V 1.591228 2.722430 347 V 1.602445 2.738376 348 V 1.612830 2.784539 349 V 1.634382 2.768573 350 V 1.656118 2.800232 351 V 1.685269 2.990588 352 V 1.703903 2.891618 353 V 1.710626 2.908087 354 V 1.721547 2.902045 355 V 1.727535 2.935322 356 V 1.741546 2.914976 357 V 1.748146 3.001998 358 V 1.757633 2.984425 359 V 1.762534 3.023500 360 V 1.771265 2.955395 361 V 1.791987 3.127072 362 V 1.798977 3.144964 363 V 1.804062 3.099336 364 V 1.814537 3.060362 365 V 1.828691 3.233573 366 V 1.843158 3.225612 367 V 1.851832 3.246950 368 V 1.877959 3.238264 369 V 1.886345 3.244081 370 V 1.894072 3.354305 371 V 1.899231 3.351244 372 V 1.906976 3.376892 373 V 1.912153 3.393008 374 V 1.928242 3.215126 375 V 1.928960 3.169121 376 V 1.937816 3.275690 377 V 1.940607 3.343999 378 V 1.947301 3.259593 379 V 1.949174 3.321979 380 V 1.954797 3.630388 381 V 1.957081 3.292155 382 V 1.961839 3.291291 383 V 1.963987 3.259595 384 V 1.971588 3.224949 385 V 1.994699 3.315125 386 V 2.007235 3.350242 387 V 2.009601 3.418672 388 V 2.014237 3.390966 389 V 2.021376 3.463135 390 V 2.022454 3.382739 391 V 2.029041 3.429685 392 V 2.037139 3.458812 393 V 2.053124 3.696951 394 V 2.065651 3.538346 395 V 2.073111 3.547643 396 V 2.080137 3.594478 397 V 2.090225 3.782740 398 V 2.091701 3.420142 399 V 2.099273 3.478088 400 V 2.106902 3.399773 401 V 2.122510 3.441722 402 V 2.127926 3.564037 403 V 2.131694 3.558540 404 V 2.137780 3.606471 405 V 2.140768 3.546194 406 V 2.155052 3.507181 407 V 2.164017 3.516510 408 V 2.169022 3.547443 409 V 2.172265 3.422813 410 V 2.181992 3.603016 411 V 2.189854 3.546088 412 V 2.210545 3.426604 413 V 2.222803 3.520627 414 V 2.238386 3.586176 415 V 2.245167 3.524073 416 V 2.257615 3.696107 417 V 2.263716 3.666448 418 V 2.273768 3.577583 419 V 2.276845 3.610983 420 V 2.279633 3.667926 421 V 2.297270 3.551092 422 V 2.300713 3.665446 423 V 2.323152 3.630733 424 V 2.327248 3.664245 425 V 2.363118 3.738668 426 V 2.364167 3.674709 427 V 2.373308 3.806343 428 V 2.377352 3.767941 429 V 2.379892 3.700978 430 V 2.382372 3.743921 431 V 2.389368 3.699137 432 V 2.393225 3.743832 433 V 2.398645 3.744077 434 V 2.401660 3.740818 435 V 2.408089 3.800445 436 V 2.410502 3.794808 437 V 2.412616 3.820094 438 V 2.416783 3.787661 439 V 2.422376 3.773534 440 V 2.426701 3.769164 441 V 2.448013 3.813147 442 V 2.466822 3.844210 443 V 2.504781 3.786725 444 V 2.558082 4.135367 445 V 2.568422 3.957493 446 V 2.584405 4.134933 447 V 2.595433 4.050920 448 V 2.603112 4.165132 449 V 2.615145 4.175633 450 V 2.620206 4.184935 451 V 2.630152 4.203823 452 V 2.643859 3.918419 453 V 2.650842 4.229609 454 V 2.657626 4.407172 455 V 2.677179 4.129871 456 V 2.682325 4.418023 457 V 2.685429 4.134917 458 V 2.699563 4.365465 459 V 2.701939 4.073901 460 V 2.719503 4.339107 461 V 2.723687 4.289287 462 V 2.735777 4.311160 463 V 2.747826 4.401782 464 V 2.753078 4.418739 465 V 2.766331 4.312035 466 V 2.778509 4.683469 467 V 2.794339 4.388433 468 V 2.815280 4.525029 469 V 2.826021 4.441758 470 V 2.832984 4.408972 471 V 2.849503 4.583770 472 V 2.857237 4.597562 473 V 2.912736 4.542100 474 V 3.015779 4.877113 475 V 3.067904 4.867157 476 V 3.096124 4.842149 477 V 3.099723 4.911702 478 V 3.261834 5.093058 479 V 3.379009 5.527575 480 V 3.462480 5.466302 481 V 3.607247 10.129570 482 V 4.069851 10.368251 483 V 4.102099 10.226471 484 V 4.109369 10.205975 485 V 4.133817 10.287947 486 V 4.149522 10.245764 487 V 4.151789 10.211564 488 V 4.169949 10.230691 489 V 4.218563 10.218179 490 V 4.231401 10.273865 491 V 4.266574 10.259092 492 V 4.273241 10.386292 493 V 4.280907 10.414647 494 V 4.308215 10.417312 495 V 4.326918 10.482691 496 V 4.338543 10.519246 497 V 4.379331 10.408745 498 V 4.407801 10.570141 499 V 4.441578 10.307248 500 V 4.494474 10.793340 501 V 4.558552 10.526365 502 V 4.560108 10.487368 503 V 4.571073 10.532395 504 V 4.587120 10.698260 505 V 4.609360 10.831306 506 V 4.629274 10.974227 507 V 4.652367 10.928106 508 V 4.776817 10.630453 509 V 4.904688 10.941294 Total kinetic energy from orbitals= 1.491082219818D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: SPhos Storage needed: 790104 in NPA, 1041966 in NBO ( 104836480 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.12517 2 C 1 S Val( 2S) 1.09787 -0.27273 3 C 1 S Ryd( 3S) 0.00147 1.15830 4 C 1 S Ryd( 4S) 0.00002 4.19383 5 C 1 px Val( 2p) 1.21572 -0.09428 6 C 1 px Ryd( 3p) 0.00089 0.64253 7 C 1 py Val( 2p) 0.86014 -0.07245 8 C 1 py Ryd( 3p) 0.00241 0.65927 9 C 1 pz Val( 2p) 1.12787 -0.08702 10 C 1 pz Ryd( 3p) 0.00265 0.62945 11 C 1 dxy Ryd( 3d) 0.00124 1.90341 12 C 1 dxz Ryd( 3d) 0.00088 2.04212 13 C 1 dyz Ryd( 3d) 0.00174 2.14568 14 C 1 dx2y2 Ryd( 3d) 0.00163 2.16458 15 C 1 dz2 Ryd( 3d) 0.00113 2.04471 16 O 2 S Cor( 1S) 1.99973 -18.96134 17 O 2 S Val( 2S) 1.58743 -0.85069 18 O 2 S Ryd( 3S) 0.00079 2.31175 19 O 2 S Ryd( 4S) 0.00008 3.51236 20 O 2 px Val( 2p) 1.81079 -0.29844 21 O 2 px Ryd( 3p) 0.00227 1.13889 22 O 2 py Val( 2p) 1.36074 -0.28640 23 O 2 py Ryd( 3p) 0.00073 1.47400 24 O 2 pz Val( 2p) 1.74704 -0.30867 25 O 2 pz Ryd( 3p) 0.00219 1.23932 26 O 2 dxy Ryd( 3d) 0.00048 2.18229 27 O 2 dxz Ryd( 3d) 0.00143 2.06198 28 O 2 dyz Ryd( 3d) 0.00109 2.55038 29 O 2 dx2y2 Ryd( 3d) 0.00079 2.43516 30 O 2 dz2 Ryd( 3d) 0.00162 2.07144 31 C 3 S Cor( 1S) 1.99872 -10.10253 32 C 3 S Val( 2S) 0.81982 -0.11514 33 C 3 S Ryd( 3S) 0.00162 1.23032 34 C 3 S Ryd( 4S) 0.00013 3.94973 35 C 3 px Val( 2p) 0.96289 -0.08053 36 C 3 px Ryd( 3p) 0.00212 0.78240 37 C 3 py Val( 2p) 0.83102 -0.01241 38 C 3 py Ryd( 3p) 0.00552 1.02004 39 C 3 pz Val( 2p) 1.00563 -0.03796 40 C 3 pz Ryd( 3p) 0.00591 0.94701 41 C 3 dxy Ryd( 3d) 0.00173 2.08139 42 C 3 dxz Ryd( 3d) 0.00072 2.27552 43 C 3 dyz Ryd( 3d) 0.00171 2.39661 44 C 3 dx2y2 Ryd( 3d) 0.00111 2.36003 45 C 3 dz2 Ryd( 3d) 0.00111 2.23731 46 C 4 S Cor( 1S) 1.99888 -10.02786 47 C 4 S Val( 2S) 0.86757 -0.11482 48 C 4 S Ryd( 3S) 0.00129 1.24308 49 C 4 S Ryd( 4S) 0.00006 4.37034 50 C 4 px Val( 2p) 1.09095 -0.07830 51 C 4 px Ryd( 3p) 0.00453 0.91588 52 C 4 py Val( 2p) 1.08573 -0.04591 53 C 4 py Ryd( 3p) 0.00411 0.98499 54 C 4 pz Val( 2p) 1.07421 -0.04151 55 C 4 pz Ryd( 3p) 0.00490 1.18435 56 C 4 dxy Ryd( 3d) 0.00054 2.08666 57 C 4 dxz Ryd( 3d) 0.00046 2.32358 58 C 4 dyz Ryd( 3d) 0.00082 2.38684 59 C 4 dx2y2 Ryd( 3d) 0.00047 2.42342 60 C 4 dz2 Ryd( 3d) 0.00056 2.31556 61 C 5 S Cor( 1S) 1.99872 -10.10363 62 C 5 S Val( 2S) 0.82185 -0.11854 63 C 5 S Ryd( 3S) 0.00162 1.21689 64 C 5 S Ryd( 4S) 0.00012 3.94864 65 C 5 px Val( 2p) 0.98853 -0.08557 66 C 5 px Ryd( 3p) 0.00202 0.76958 67 C 5 py Val( 2p) 0.85960 -0.01842 68 C 5 py Ryd( 3p) 0.00508 1.01855 69 C 5 pz Val( 2p) 0.96491 -0.03730 70 C 5 pz Ryd( 3p) 0.00634 0.95747 71 C 5 dxy Ryd( 3d) 0.00159 2.09308 72 C 5 dxz Ryd( 3d) 0.00083 2.27531 73 C 5 dyz Ryd( 3d) 0.00175 2.36918 74 C 5 dx2y2 Ryd( 3d) 0.00093 2.35366 75 C 5 dz2 Ryd( 3d) 0.00123 2.24840 76 C 6 S Cor( 1S) 1.99901 -10.02908 77 C 6 S Val( 2S) 0.95150 -0.15471 78 C 6 S Ryd( 3S) 0.00063 1.24294 79 C 6 S Ryd( 4S) 0.00005 4.02618 80 C 6 px Val( 2p) 1.10806 -0.08662 81 C 6 px Ryd( 3p) 0.00172 0.70473 82 C 6 py Val( 2p) 1.17867 -0.04816 83 C 6 py Ryd( 3p) 0.00360 1.10314 84 C 6 pz Val( 2p) 1.09141 -0.04956 85 C 6 pz Ryd( 3p) 0.00347 0.81881 86 C 6 dxy Ryd( 3d) 0.00044 1.97567 87 C 6 dxz Ryd( 3d) 0.00048 2.26286 88 C 6 dyz Ryd( 3d) 0.00051 2.34145 89 C 6 dx2y2 Ryd( 3d) 0.00060 2.23866 90 C 6 dz2 Ryd( 3d) 0.00059 2.20973 91 C 7 S Cor( 1S) 1.99911 -10.03913 92 C 7 S Val( 2S) 0.95128 -0.15412 93 C 7 S Ryd( 3S) 0.00071 1.33680 94 C 7 S Ryd( 4S) 0.00004 3.91657 95 C 7 px Val( 2p) 1.02826 -0.08210 96 C 7 px Ryd( 3p) 0.00163 0.74207 97 C 7 py Val( 2p) 1.05760 -0.02269 98 C 7 py Ryd( 3p) 0.00474 0.71271 99 C 7 pz Val( 2p) 1.14875 -0.05482 100 C 7 pz Ryd( 3p) 0.00441 1.03801 101 C 7 dxy Ryd( 3d) 0.00068 2.06495 102 C 7 dxz Ryd( 3d) 0.00057 2.07918 103 C 7 dyz Ryd( 3d) 0.00062 2.31364 104 C 7 dx2y2 Ryd( 3d) 0.00044 2.34578 105 C 7 dz2 Ryd( 3d) 0.00061 2.07081 106 C 8 S Cor( 1S) 1.99901 -10.02814 107 C 8 S Val( 2S) 0.95184 -0.15374 108 C 8 S Ryd( 3S) 0.00063 1.23837 109 C 8 S Ryd( 4S) 0.00005 4.03419 110 C 8 px Val( 2p) 1.10016 -0.08459 111 C 8 px Ryd( 3p) 0.00169 0.69165 112 C 8 py Val( 2p) 1.16700 -0.04581 113 C 8 py Ryd( 3p) 0.00363 1.07288 114 C 8 pz Val( 2p) 1.10827 -0.05006 115 C 8 pz Ryd( 3p) 0.00341 0.86721 116 C 8 dxy Ryd( 3d) 0.00040 2.00036 117 C 8 dxz Ryd( 3d) 0.00047 2.25250 118 C 8 dyz Ryd( 3d) 0.00061 2.32018 119 C 8 dx2y2 Ryd( 3d) 0.00059 2.25905 120 C 8 dz2 Ryd( 3d) 0.00056 2.20435 121 H 9 S Val( 1S) 0.76176 0.09597 122 H 9 S Ryd( 2S) 0.00089 0.63851 123 H 10 S Val( 1S) 0.76312 0.09948 124 H 10 S Ryd( 2S) 0.00083 0.57329 125 H 11 S Val( 1S) 0.76223 0.09438 126 H 11 S Ryd( 2S) 0.00089 0.63725 127 O 12 S Cor( 1S) 1.99974 -18.96543 128 O 12 S Val( 2S) 1.58943 -0.85579 129 O 12 S Ryd( 3S) 0.00078 2.25457 130 O 12 S Ryd( 4S) 0.00007 3.56608 131 O 12 px Val( 2p) 1.81138 -0.30301 132 O 12 px Ryd( 3p) 0.00215 1.17521 133 O 12 py Val( 2p) 1.36428 -0.28991 134 O 12 py Ryd( 3p) 0.00070 1.49055 135 O 12 pz Val( 2p) 1.74881 -0.31247 136 O 12 pz Ryd( 3p) 0.00223 1.20136 137 O 12 dxy Ryd( 3d) 0.00050 2.16563 138 O 12 dxz Ryd( 3d) 0.00142 2.06644 139 O 12 dyz Ryd( 3d) 0.00106 2.55723 140 O 12 dx2y2 Ryd( 3d) 0.00075 2.40418 141 O 12 dz2 Ryd( 3d) 0.00160 2.07742 142 C 13 S Cor( 1S) 1.99943 -10.12871 143 C 13 S Val( 2S) 1.09773 -0.27637 144 C 13 S Ryd( 3S) 0.00149 1.15386 145 C 13 S Ryd( 4S) 0.00003 4.19275 146 C 13 px Val( 2p) 1.19126 -0.09585 147 C 13 px Ryd( 3p) 0.00104 0.61107 148 C 13 py Val( 2p) 0.82153 -0.07251 149 C 13 py Ryd( 3p) 0.00248 0.63167 150 C 13 pz Val( 2p) 1.19068 -0.09619 151 C 13 pz Ryd( 3p) 0.00251 0.66514 152 C 13 dxy Ryd( 3d) 0.00131 1.91010 153 C 13 dxz Ryd( 3d) 0.00068 2.00251 154 C 13 dyz Ryd( 3d) 0.00173 2.13266 155 C 13 dx2y2 Ryd( 3d) 0.00183 2.18770 156 C 13 dz2 Ryd( 3d) 0.00107 2.04670 157 H 14 S Val( 1S) 0.77065 0.07961 158 H 14 S Ryd( 2S) 0.00058 0.60164 159 H 15 S Val( 1S) 0.79561 0.05600 160 H 15 S Ryd( 2S) 0.00188 0.65419 161 H 16 S Val( 1S) 0.79644 0.05575 162 H 16 S Ryd( 2S) 0.00190 0.67800 163 C 17 S Cor( 1S) 1.99895 -10.03298 164 C 17 S Val( 2S) 0.86336 -0.10988 165 C 17 S Ryd( 3S) 0.00149 1.13857 166 C 17 S Ryd( 4S) 0.00007 4.38239 167 C 17 px Val( 2p) 1.09320 -0.03619 168 C 17 px Ryd( 3p) 0.00379 0.99986 169 C 17 py Val( 2p) 0.98912 -0.07901 170 C 17 py Ryd( 3p) 0.00460 0.80629 171 C 17 pz Val( 2p) 1.06059 -0.02608 172 C 17 pz Ryd( 3p) 0.00754 1.16494 173 C 17 dxy Ryd( 3d) 0.00051 1.99219 174 C 17 dxz Ryd( 3d) 0.00085 2.51311 175 C 17 dyz Ryd( 3d) 0.00043 2.11076 176 C 17 dx2y2 Ryd( 3d) 0.00044 2.45525 177 C 17 dz2 Ryd( 3d) 0.00073 2.47480 178 C 18 S Cor( 1S) 1.99887 -10.03495 179 C 18 S Val( 2S) 0.96892 -0.17904 180 C 18 S Ryd( 3S) 0.00281 1.19373 181 C 18 S Ryd( 4S) 0.00005 4.34840 182 C 18 px Val( 2p) 1.13185 -0.06820 183 C 18 px Ryd( 3p) 0.00702 0.98627 184 C 18 py Val( 2p) 1.02073 -0.09420 185 C 18 py Ryd( 3p) 0.00169 0.79607 186 C 18 pz Val( 2p) 1.17545 -0.09399 187 C 18 pz Ryd( 3p) 0.00849 1.08461 188 C 18 dxy Ryd( 3d) 0.00050 1.96041 189 C 18 dxz Ryd( 3d) 0.00081 2.33029 190 C 18 dyz Ryd( 3d) 0.00046 1.91499 191 C 18 dx2y2 Ryd( 3d) 0.00049 2.40856 192 C 18 dz2 Ryd( 3d) 0.00084 2.41819 193 C 19 S Cor( 1S) 1.99901 -10.02661 194 C 19 S Val( 2S) 0.94666 -0.14726 195 C 19 S Ryd( 3S) 0.00107 1.14488 196 C 19 S Ryd( 4S) 0.00005 4.20546 197 C 19 px Val( 2p) 1.19526 -0.04334 198 C 19 px Ryd( 3p) 0.00595 1.14981 199 C 19 py Val( 2p) 1.00255 -0.09003 200 C 19 py Ryd( 3p) 0.00088 0.70566 201 C 19 pz Val( 2p) 1.07564 -0.02678 202 C 19 pz Ryd( 3p) 0.00454 0.79738 203 C 19 dxy Ryd( 3d) 0.00030 1.83302 204 C 19 dxz Ryd( 3d) 0.00064 2.47038 205 C 19 dyz Ryd( 3d) 0.00052 1.98336 206 C 19 dx2y2 Ryd( 3d) 0.00069 2.22407 207 C 19 dz2 Ryd( 3d) 0.00063 2.47550 208 C 20 S Cor( 1S) 1.99907 -10.03084 209 C 20 S Val( 2S) 0.95819 -0.15344 210 C 20 S Ryd( 3S) 0.00059 1.28957 211 C 20 S Ryd( 4S) 0.00003 3.96263 212 C 20 px Val( 2p) 1.08298 -0.02464 213 C 20 px Ryd( 3p) 0.00448 0.77147 214 C 20 py Val( 2p) 1.00367 -0.08880 215 C 20 py Ryd( 3p) 0.00072 0.63982 216 C 20 pz Val( 2p) 1.17453 -0.03773 217 C 20 pz Ryd( 3p) 0.00520 1.07127 218 C 20 dxy Ryd( 3d) 0.00051 1.95181 219 C 20 dxz Ryd( 3d) 0.00075 2.39697 220 C 20 dyz Ryd( 3d) 0.00035 1.85053 221 C 20 dx2y2 Ryd( 3d) 0.00040 2.38284 222 C 20 dz2 Ryd( 3d) 0.00078 2.30545 223 C 21 S Cor( 1S) 1.99908 -10.03110 224 C 21 S Val( 2S) 0.95934 -0.15393 225 C 21 S Ryd( 3S) 0.00057 1.27917 226 C 21 S Ryd( 4S) 0.00004 3.96517 227 C 21 px Val( 2p) 1.11426 -0.02939 228 C 21 px Ryd( 3p) 0.00478 0.87448 229 C 21 py Val( 2p) 0.99695 -0.08835 230 C 21 py Ryd( 3p) 0.00076 0.63573 231 C 21 pz Val( 2p) 1.14513 -0.03196 232 C 21 pz Ryd( 3p) 0.00490 0.97103 233 C 21 dxy Ryd( 3d) 0.00045 1.91788 234 C 21 dxz Ryd( 3d) 0.00087 2.38238 235 C 21 dyz Ryd( 3d) 0.00040 1.87772 236 C 21 dx2y2 Ryd( 3d) 0.00044 2.33917 237 C 21 dz2 Ryd( 3d) 0.00062 2.36117 238 C 22 S Cor( 1S) 1.99900 -10.02592 239 C 22 S Val( 2S) 0.95077 -0.14231 240 C 22 S Ryd( 3S) 0.00078 1.15505 241 C 22 S Ryd( 4S) 0.00005 4.11870 242 C 22 px Val( 2p) 1.19216 -0.03995 243 C 22 px Ryd( 3p) 0.00527 1.13860 244 C 22 py Val( 2p) 0.98877 -0.08540 245 C 22 py Ryd( 3p) 0.00066 0.65194 246 C 22 pz Val( 2p) 1.05973 -0.01689 247 C 22 pz Ryd( 3p) 0.00343 0.78237 248 C 22 dxy Ryd( 3d) 0.00032 1.87273 249 C 22 dxz Ryd( 3d) 0.00064 2.42120 250 C 22 dyz Ryd( 3d) 0.00054 1.98260 251 C 22 dx2y2 Ryd( 3d) 0.00067 2.26686 252 C 22 dz2 Ryd( 3d) 0.00064 2.49728 253 H 23 S Val( 1S) 0.76090 0.10760 254 H 23 S Ryd( 2S) 0.00098 0.58325 255 H 24 S Val( 1S) 0.76502 0.10265 256 H 24 S Ryd( 2S) 0.00090 0.57327 257 H 25 S Val( 1S) 0.76556 0.10197 258 H 25 S Ryd( 2S) 0.00092 0.57286 259 H 26 S Val( 1S) 0.76865 0.10740 260 H 26 S Ryd( 2S) 0.00149 0.71108 261 P 27 S Cor( 1S) 2.00000 -76.08272 262 P 27 S Cor( 2S) 1.99905 -7.30103 263 P 27 S Val( 3S) 1.42789 -0.41871 264 P 27 S Ryd( 4S) 0.00302 1.06123 265 P 27 S Ryd( 5S) 0.00001 3.49243 266 P 27 px Cor( 2p) 1.99985 -4.67711 267 P 27 px Val( 3p) 0.77021 -0.03349 268 P 27 px Ryd( 4p) 0.00331 0.69647 269 P 27 py Cor( 2p) 1.99985 -4.67688 270 P 27 py Val( 3p) 0.76624 -0.03221 271 P 27 py Ryd( 4p) 0.00338 0.64324 272 P 27 pz Cor( 2p) 1.99986 -4.67551 273 P 27 pz Val( 3p) 1.14266 -0.06475 274 P 27 pz Ryd( 4p) 0.00468 0.54650 275 P 27 dxy Ryd( 3d) 0.00484 1.07150 276 P 27 dxz Ryd( 3d) 0.00580 1.22797 277 P 27 dyz Ryd( 3d) 0.00253 0.98090 278 P 27 dx2y2 Ryd( 3d) 0.00532 1.15121 279 P 27 dz2 Ryd( 3d) 0.00439 1.16141 280 C 28 S Cor( 1S) 1.99921 -10.04214 281 C 28 S Val( 2S) 1.05400 -0.26158 282 C 28 S Ryd( 3S) 0.00242 1.58156 283 C 28 S Ryd( 4S) 0.00003 4.30654 284 C 28 px Val( 2p) 1.19568 -0.07938 285 C 28 px Ryd( 3p) 0.00216 0.88791 286 C 28 py Val( 2p) 1.22508 -0.13437 287 C 28 py Ryd( 3p) 0.00619 0.99785 288 C 28 pz Val( 2p) 1.05674 -0.06929 289 C 28 pz Ryd( 3p) 0.00336 0.80247 290 C 28 dxy Ryd( 3d) 0.00072 2.10165 291 C 28 dxz Ryd( 3d) 0.00061 2.17298 292 C 28 dyz Ryd( 3d) 0.00056 2.05279 293 C 28 dx2y2 Ryd( 3d) 0.00106 2.07098 294 C 28 dz2 Ryd( 3d) 0.00106 2.22115 295 C 29 S Cor( 1S) 1.99928 -10.02938 296 C 29 S Val( 2S) 1.02465 -0.21407 297 C 29 S Ryd( 3S) 0.00109 1.53433 298 C 29 S Ryd( 4S) 0.00002 4.30022 299 C 29 px Val( 2p) 1.18034 -0.06148 300 C 29 px Ryd( 3p) 0.00274 0.77702 301 C 29 py Val( 2p) 1.06868 -0.05619 302 C 29 py Ryd( 3p) 0.00213 0.75643 303 C 29 pz Val( 2p) 1.17663 -0.06245 304 C 29 pz Ryd( 3p) 0.00365 0.80506 305 C 29 dxy Ryd( 3d) 0.00073 2.07827 306 C 29 dxz Ryd( 3d) 0.00055 2.15108 307 C 29 dyz Ryd( 3d) 0.00049 2.02002 308 C 29 dx2y2 Ryd( 3d) 0.00078 2.24138 309 C 29 dz2 Ryd( 3d) 0.00101 2.21301 310 C 30 S Cor( 1S) 1.99933 -10.03489 311 C 30 S Val( 2S) 1.03280 -0.21912 312 C 30 S Ryd( 3S) 0.00068 1.49585 313 C 30 S Ryd( 4S) 0.00002 4.29187 314 C 30 px Val( 2p) 1.22237 -0.06571 315 C 30 px Ryd( 3p) 0.00358 0.85744 316 C 30 py Val( 2p) 1.07229 -0.05340 317 C 30 py Ryd( 3p) 0.00159 0.64899 318 C 30 pz Val( 2p) 1.11429 -0.05788 319 C 30 pz Ryd( 3p) 0.00253 0.70713 320 C 30 dxy Ryd( 3d) 0.00075 2.04720 321 C 30 dxz Ryd( 3d) 0.00083 2.13297 322 C 30 dyz Ryd( 3d) 0.00056 2.03067 323 C 30 dx2y2 Ryd( 3d) 0.00071 2.19200 324 C 30 dz2 Ryd( 3d) 0.00070 2.20438 325 C 31 S Cor( 1S) 1.99933 -10.03502 326 C 31 S Val( 2S) 1.03333 -0.22047 327 C 31 S Ryd( 3S) 0.00063 1.47624 328 C 31 S Ryd( 4S) 0.00002 4.28803 329 C 31 px Val( 2p) 1.16347 -0.06200 330 C 31 px Ryd( 3p) 0.00142 0.68625 331 C 31 py Val( 2p) 1.21345 -0.06552 332 C 31 py Ryd( 3p) 0.00426 0.87833 333 C 31 pz Val( 2p) 1.03790 -0.05294 334 C 31 pz Ryd( 3p) 0.00149 0.64118 335 C 31 dxy Ryd( 3d) 0.00044 2.02258 336 C 31 dxz Ryd( 3d) 0.00059 2.14712 337 C 31 dyz Ryd( 3d) 0.00040 2.01793 338 C 31 dx2y2 Ryd( 3d) 0.00117 2.20101 339 C 31 dz2 Ryd( 3d) 0.00096 2.21231 340 C 32 S Cor( 1S) 1.99933 -10.03522 341 C 32 S Val( 2S) 1.03250 -0.21971 342 C 32 S Ryd( 3S) 0.00066 1.48931 343 C 32 S Ryd( 4S) 0.00002 4.29765 344 C 32 px Val( 2p) 1.17536 -0.06304 345 C 32 px Ryd( 3p) 0.00236 0.76467 346 C 32 py Val( 2p) 1.06641 -0.05376 347 C 32 py Ryd( 3p) 0.00152 0.64536 348 C 32 pz Val( 2p) 1.16879 -0.06244 349 C 32 pz Ryd( 3p) 0.00375 0.80087 350 C 32 dxy Ryd( 3d) 0.00074 2.06600 351 C 32 dxz Ryd( 3d) 0.00055 2.13400 352 C 32 dyz Ryd( 3d) 0.00050 2.01490 353 C 32 dx2y2 Ryd( 3d) 0.00077 2.19852 354 C 32 dz2 Ryd( 3d) 0.00101 2.18859 355 C 33 S Cor( 1S) 1.99929 -10.03003 356 C 33 S Val( 2S) 1.02595 -0.21441 357 C 33 S Ryd( 3S) 0.00083 1.52814 358 C 33 S Ryd( 4S) 0.00002 4.30516 359 C 33 px Val( 2p) 1.22705 -0.06421 360 C 33 px Ryd( 3p) 0.00378 0.86614 361 C 33 py Val( 2p) 1.07689 -0.05599 362 C 33 py Ryd( 3p) 0.00197 0.73222 363 C 33 pz Val( 2p) 1.11513 -0.05919 364 C 33 pz Ryd( 3p) 0.00244 0.71306 365 C 33 dxy Ryd( 3d) 0.00075 2.05706 366 C 33 dxz Ryd( 3d) 0.00084 2.14633 367 C 33 dyz Ryd( 3d) 0.00056 2.03925 368 C 33 dx2y2 Ryd( 3d) 0.00073 2.21549 369 C 33 dz2 Ryd( 3d) 0.00070 2.22342 370 H 34 S Val( 1S) 0.75264 0.11693 371 H 34 S Ryd( 2S) 0.00131 0.69665 372 H 35 S Val( 1S) 0.77836 0.09993 373 H 35 S Ryd( 2S) 0.00173 0.79009 374 H 36 S Val( 1S) 0.77773 0.09180 375 H 36 S Ryd( 2S) 0.00187 0.71061 376 H 37 S Val( 1S) 0.76230 0.10475 377 H 37 S Ryd( 2S) 0.00121 0.65987 378 H 38 S Val( 1S) 0.77531 0.09348 379 H 38 S Ryd( 2S) 0.00186 0.68494 380 H 39 S Val( 1S) 0.76335 0.10421 381 H 39 S Ryd( 2S) 0.00118 0.65902 382 H 40 S Val( 1S) 0.77434 0.09568 383 H 40 S Ryd( 2S) 0.00185 0.68945 384 H 41 S Val( 1S) 0.76283 0.10497 385 H 41 S Ryd( 2S) 0.00127 0.66084 386 H 42 S Val( 1S) 0.77785 0.09585 387 H 42 S Ryd( 2S) 0.00192 0.77817 388 H 43 S Val( 1S) 0.75632 0.11456 389 H 43 S Ryd( 2S) 0.00176 0.76871 390 H 44 S Val( 1S) 0.73614 0.11646 391 H 44 S Ryd( 2S) 0.00366 0.85931 392 C 45 S Cor( 1S) 1.99925 -10.04590 393 C 45 S Val( 2S) 1.05286 -0.26165 394 C 45 S Ryd( 3S) 0.00257 1.53773 395 C 45 S Ryd( 4S) 0.00002 4.27912 396 C 45 px Val( 2p) 1.17445 -0.11926 397 C 45 px Ryd( 3p) 0.00340 0.88475 398 C 45 py Val( 2p) 1.12415 -0.09048 399 C 45 py Ryd( 3p) 0.00207 0.86068 400 C 45 pz Val( 2p) 1.18324 -0.08604 401 C 45 pz Ryd( 3p) 0.00327 0.92727 402 C 45 dxy Ryd( 3d) 0.00072 2.03087 403 C 45 dxz Ryd( 3d) 0.00094 2.25302 404 C 45 dyz Ryd( 3d) 0.00085 2.06855 405 C 45 dx2y2 Ryd( 3d) 0.00076 2.19988 406 C 45 dz2 Ryd( 3d) 0.00067 2.06662 407 C 46 S Cor( 1S) 1.99930 -10.03442 408 C 46 S Val( 2S) 1.02410 -0.21769 409 C 46 S Ryd( 3S) 0.00077 1.54327 410 C 46 S Ryd( 4S) 0.00002 4.30034 411 C 46 px Val( 2p) 1.14222 -0.06626 412 C 46 px Ryd( 3p) 0.00206 0.72478 413 C 46 py Val( 2p) 1.19821 -0.06532 414 C 46 py Ryd( 3p) 0.00435 0.87739 415 C 46 pz Val( 2p) 1.07958 -0.05859 416 C 46 pz Ryd( 3p) 0.00270 0.71411 417 C 46 dxy Ryd( 3d) 0.00044 1.99326 418 C 46 dxz Ryd( 3d) 0.00095 2.24448 419 C 46 dyz Ryd( 3d) 0.00065 2.16943 420 C 46 dx2y2 Ryd( 3d) 0.00101 2.20219 421 C 46 dz2 Ryd( 3d) 0.00057 2.03301 422 C 47 S Cor( 1S) 1.99933 -10.03077 423 C 47 S Val( 2S) 1.03131 -0.21575 424 C 47 S Ryd( 3S) 0.00068 1.48722 425 C 47 S Ryd( 4S) 0.00002 4.29471 426 C 47 px Val( 2p) 1.23740 -0.06336 427 C 47 px Ryd( 3p) 0.00392 0.89320 428 C 47 py Val( 2p) 1.05000 -0.05052 429 C 47 py Ryd( 3p) 0.00152 0.65245 430 C 47 pz Val( 2p) 1.13099 -0.05591 431 C 47 pz Ryd( 3p) 0.00197 0.68428 432 C 47 dxy Ryd( 3d) 0.00049 1.97585 433 C 47 dxz Ryd( 3d) 0.00122 2.22027 434 C 47 dyz Ryd( 3d) 0.00065 2.18737 435 C 47 dx2y2 Ryd( 3d) 0.00085 2.21157 436 C 47 dz2 Ryd( 3d) 0.00033 2.03973 437 C 48 S Cor( 1S) 1.99933 -10.03197 438 C 48 S Val( 2S) 1.03319 -0.21709 439 C 48 S Ryd( 3S) 0.00063 1.47872 440 C 48 S Ryd( 4S) 0.00002 4.29166 441 C 48 px Val( 2p) 1.14416 -0.05717 442 C 48 px Ryd( 3p) 0.00193 0.71929 443 C 48 py Val( 2p) 1.10094 -0.05410 444 C 48 py Ryd( 3p) 0.00185 0.67235 445 C 48 pz Val( 2p) 1.16821 -0.05897 446 C 48 pz Ryd( 3p) 0.00363 0.82800 447 C 48 dxy Ryd( 3d) 0.00058 2.02553 448 C 48 dxz Ryd( 3d) 0.00078 2.21679 449 C 48 dyz Ryd( 3d) 0.00093 2.13492 450 C 48 dx2y2 Ryd( 3d) 0.00075 2.21499 451 C 48 dz2 Ryd( 3d) 0.00052 2.03076 452 C 49 S Cor( 1S) 1.99933 -10.02936 453 C 49 S Val( 2S) 1.03120 -0.21413 454 C 49 S Ryd( 3S) 0.00072 1.50374 455 C 49 S Ryd( 4S) 0.00002 4.30412 456 C 49 px Val( 2p) 1.15144 -0.05486 457 C 49 px Ryd( 3p) 0.00145 0.68273 458 C 49 py Val( 2p) 1.18950 -0.05959 459 C 49 py Ryd( 3p) 0.00402 0.85562 460 C 49 pz Val( 2p) 1.07726 -0.05042 461 C 49 pz Ryd( 3p) 0.00203 0.69865 462 C 49 dxy Ryd( 3d) 0.00034 1.96444 463 C 49 dxz Ryd( 3d) 0.00092 2.25246 464 C 49 dyz Ryd( 3d) 0.00067 2.16581 465 C 49 dx2y2 Ryd( 3d) 0.00107 2.23380 466 C 49 dz2 Ryd( 3d) 0.00053 2.02409 467 C 50 S Cor( 1S) 1.99930 -10.03126 468 C 50 S Val( 2S) 1.02652 -0.21657 469 C 50 S Ryd( 3S) 0.00078 1.54045 470 C 50 S Ryd( 4S) 0.00002 4.28949 471 C 50 px Val( 2p) 1.24269 -0.06721 472 C 50 px Ryd( 3p) 0.00501 0.93442 473 C 50 py Val( 2p) 1.04021 -0.05479 474 C 50 py Ryd( 3p) 0.00179 0.67027 475 C 50 pz Val( 2p) 1.13965 -0.06013 476 C 50 pz Ryd( 3p) 0.00234 0.70958 477 C 50 dxy Ryd( 3d) 0.00050 1.99879 478 C 50 dxz Ryd( 3d) 0.00126 2.21246 479 C 50 dyz Ryd( 3d) 0.00061 2.18846 480 C 50 dx2y2 Ryd( 3d) 0.00087 2.20868 481 C 50 dz2 Ryd( 3d) 0.00036 2.04617 482 H 51 S Val( 1S) 0.77023 0.09651 483 H 51 S Ryd( 2S) 0.00202 0.68746 484 H 52 S Val( 1S) 0.75198 0.12025 485 H 52 S Ryd( 2S) 0.00135 0.75343 486 H 53 S Val( 1S) 0.76227 0.11542 487 H 53 S Ryd( 2S) 0.00171 0.81224 488 H 54 S Val( 1S) 0.76485 0.10598 489 H 54 S Ryd( 2S) 0.00119 0.66623 490 H 55 S Val( 1S) 0.77786 0.09511 491 H 55 S Ryd( 2S) 0.00193 0.68557 492 H 56 S Val( 1S) 0.76402 0.10711 493 H 56 S Ryd( 2S) 0.00118 0.66144 494 H 57 S Val( 1S) 0.76260 0.11194 495 H 57 S Ryd( 2S) 0.00132 0.74988 496 H 58 S Val( 1S) 0.76386 0.10591 497 H 58 S Ryd( 2S) 0.00119 0.66412 498 H 59 S Val( 1S) 0.76667 0.11099 499 H 59 S Ryd( 2S) 0.00137 0.82086 500 H 60 S Val( 1S) 0.76783 0.09531 501 H 60 S Ryd( 2S) 0.00205 0.68598 502 H 61 S Val( 1S) 0.75732 0.10849 503 H 61 S Ryd( 2S) 0.00262 0.80880 504 H 62 S Val( 1S) 0.79744 0.05798 505 H 62 S Ryd( 2S) 0.00188 0.65780 506 H 63 S Val( 1S) 0.77047 0.08341 507 H 63 S Ryd( 2S) 0.00055 0.60812 508 H 64 S Val( 1S) 0.79434 0.06084 509 H 64 S Ryd( 2S) 0.00182 0.67054 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 17 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 22 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31510 1.99943 4.30160 0.01407 6.31510 O 2 -0.51719 1.99973 6.50599 0.01146 8.51719 C 3 0.36025 1.99872 3.61936 0.02167 5.63975 C 4 -0.13507 1.99888 4.11846 0.01773 6.13507 C 5 0.34485 1.99872 3.63490 0.02153 5.65515 C 6 -0.34074 1.99901 4.32964 0.01209 6.34074 C 7 -0.19945 1.99911 4.18588 0.01445 6.19945 C 8 -0.33830 1.99901 4.32726 0.01203 6.33830 H 9 0.23735 0.00000 0.76176 0.00089 0.76265 H 10 0.23606 0.00000 0.76312 0.00083 0.76394 H 11 0.23688 0.00000 0.76223 0.00089 0.76312 O 12 -0.52491 1.99974 6.51390 0.01127 8.52491 C 13 -0.31481 1.99943 4.30120 0.01418 6.31481 H 14 0.22877 0.00000 0.77065 0.00058 0.77123 H 15 0.20251 0.00000 0.79561 0.00188 0.79749 H 16 0.20166 0.00000 0.79644 0.00190 0.79834 C 17 -0.02566 1.99895 4.00627 0.02044 6.02566 C 18 -0.31898 1.99887 4.29695 0.02315 6.31898 C 19 -0.23438 1.99901 4.22010 0.01526 6.23438 C 20 -0.23225 1.99907 4.21937 0.01381 6.23225 C 21 -0.22858 1.99908 4.21568 0.01382 6.22858 C 22 -0.20342 1.99900 4.19143 0.01299 6.20342 H 23 0.23812 0.00000 0.76090 0.00098 0.76188 H 24 0.23407 0.00000 0.76502 0.00090 0.76593 H 25 0.23351 0.00000 0.76556 0.00092 0.76649 H 26 0.22986 0.00000 0.76865 0.00149 0.77014 P 27 0.85711 9.99861 4.10700 0.03729 14.14289 C 28 -0.54890 1.99921 4.53150 0.01819 6.54890 C 29 -0.46279 1.99928 4.45030 0.01321 6.46279 C 30 -0.45304 1.99933 4.44175 0.01196 6.45304 C 31 -0.45884 1.99933 4.44814 0.01137 6.45884 C 32 -0.45427 1.99933 4.44306 0.01188 6.45427 C 33 -0.45693 1.99929 4.44501 0.01262 6.45693 H 34 0.24605 0.00000 0.75264 0.00131 0.75395 H 35 0.21991 0.00000 0.77836 0.00173 0.78009 H 36 0.22040 0.00000 0.77773 0.00187 0.77960 H 37 0.23650 0.00000 0.76230 0.00121 0.76350 H 38 0.22283 0.00000 0.77531 0.00186 0.77717 H 39 0.23547 0.00000 0.76335 0.00118 0.76453 H 40 0.22381 0.00000 0.77434 0.00185 0.77619 H 41 0.23591 0.00000 0.76283 0.00127 0.76409 H 42 0.22023 0.00000 0.77785 0.00192 0.77977 H 43 0.24191 0.00000 0.75632 0.00176 0.75809 H 44 0.26020 0.00000 0.73614 0.00366 0.73980 C 45 -0.54922 1.99925 4.53470 0.01527 6.54922 C 46 -0.45695 1.99930 4.44412 0.01353 6.45695 C 47 -0.46069 1.99933 4.44971 0.01166 6.46069 C 48 -0.45746 1.99933 4.44650 0.01163 6.45746 C 49 -0.46050 1.99933 4.44941 0.01177 6.46050 C 50 -0.46192 1.99930 4.44907 0.01355 6.46192 H 51 0.22775 0.00000 0.77023 0.00202 0.77225 H 52 0.24667 0.00000 0.75198 0.00135 0.75333 H 53 0.23602 0.00000 0.76227 0.00171 0.76398 H 54 0.23396 0.00000 0.76485 0.00119 0.76604 H 55 0.22022 0.00000 0.77786 0.00193 0.77978 H 56 0.23480 0.00000 0.76402 0.00118 0.76520 H 57 0.23608 0.00000 0.76260 0.00132 0.76392 H 58 0.23495 0.00000 0.76386 0.00119 0.76505 H 59 0.23196 0.00000 0.76667 0.00137 0.76804 H 60 0.23013 0.00000 0.76783 0.00205 0.76987 H 61 0.24006 0.00000 0.75732 0.00262 0.75994 H 62 0.20068 0.00000 0.79744 0.00188 0.79932 H 63 0.22899 0.00000 0.77047 0.00055 0.77101 H 64 0.20384 0.00000 0.79434 0.00182 0.79616 ======================================================================= * Total * -0.00000 65.97598 155.52709 0.49693 222.00000 Natural Population -------------------------------------------------------- Core 65.97598 ( 99.9636% of 66) Valence 155.52709 ( 99.6969% of 156) Natural Minimal Basis 221.50307 ( 99.7762% of 222) Natural Rydberg Basis 0.49693 ( 0.2238% of 222) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.82)2p( 2.80)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.87)2p( 3.25)3p( 0.01) C 5 [core]2S( 0.82)2p( 2.81)3p( 0.01)3d( 0.01) C 6 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.23)3p( 0.01) C 8 [core]2S( 0.95)2p( 3.38)3p( 0.01) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) O 12 [core]2S( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 13 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) H 14 1S( 0.77) H 15 1S( 0.80) H 16 1S( 0.80) C 17 [core]2S( 0.86)2p( 3.14)3p( 0.02) C 18 [core]2S( 0.97)2p( 3.33)3p( 0.02) C 19 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 20 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 21 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 22 [core]2S( 0.95)2p( 3.24)3p( 0.01) H 23 1S( 0.76) H 24 1S( 0.77) H 25 1S( 0.77) H 26 1S( 0.77) P 27 [core]3S( 1.43)3p( 2.68)3d( 0.02)4p( 0.01) C 28 [core]2S( 1.05)2p( 3.48)3p( 0.01) C 29 [core]2S( 1.02)2p( 3.43)3p( 0.01) C 30 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 31 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 32 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 33 [core]2S( 1.03)2p( 3.42)3p( 0.01) H 34 1S( 0.75) H 35 1S( 0.78) H 36 1S( 0.78) H 37 1S( 0.76) H 38 1S( 0.78) H 39 1S( 0.76) H 40 1S( 0.77) H 41 1S( 0.76) H 42 1S( 0.78) H 43 1S( 0.76) H 44 1S( 0.74) C 45 [core]2S( 1.05)2p( 3.48)3p( 0.01) C 46 [core]2S( 1.02)2p( 3.42)3p( 0.01) C 47 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 48 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 49 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 50 [core]2S( 1.03)2p( 3.42)3p( 0.01) H 51 1S( 0.77) H 52 1S( 0.75) H 53 1S( 0.76) H 54 1S( 0.76) H 55 1S( 0.78) H 56 1S( 0.76) H 57 1S( 0.76) H 58 1S( 0.76) H 59 1S( 0.77) H 60 1S( 0.77) H 61 1S( 0.76) H 62 1S( 0.80) H 63 1S( 0.77) H 64 1S( 0.79) 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) 1.90 214.82028 7.17972 33 69 0 9 6 6 0.44 2(2) 1.90 214.82028 7.17972 33 69 0 9 6 6 0.44 3(1) 1.80 214.56602 7.43398 33 67 0 11 6 6 0.44 4(2) 1.80 214.56602 7.43398 33 67 0 11 6 6 0.44 5(1) 1.70 215.17323 6.82677 33 68 0 10 5 6 0.44 6(2) 1.70 215.17323 6.82677 33 68 0 10 5 6 0.44 7(1) 1.60 218.24920 3.75080 33 73 0 5 0 6 0.43 8(2) 1.60 217.69516 4.30484 33 72 0 6 1 6 0.43 9(3) 1.60 218.24920 3.75080 33 73 0 5 0 6 0.43 10(1) 1.50 218.24920 3.75080 33 73 0 5 0 6 0.43 11(2) 1.50 217.69516 4.30484 33 72 0 6 1 6 0.43 12(3) 1.50 218.24920 3.75080 33 73 0 5 0 6 0.43 13(1) 1.60 218.24920 3.75080 33 73 0 5 0 6 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 17 1 low occupancy (<1.9990e) core orbital found on C 18 -------------------------------------------------------- Core 65.97600 ( 99.964% of 66) Valence Lewis 152.27321 ( 97.611% of 156) ================== ============================ Total Lewis 218.24920 ( 98.310% of 222) ----------------------------------------------------- Valence non-Lewis 3.41112 ( 1.537% of 222) Rydberg non-Lewis 0.33968 ( 0.153% of 222) ================== ============================ Total non-Lewis 3.75080 ( 1.690% of 222) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99278) BD ( 1) C 1 - O 2 ( 31.91%) 0.5649* C 1 s( 21.01%)p 3.75( 78.73%)d 0.01( 0.27%) -0.0002 -0.4571 0.0335 0.0019 0.1234 0.0197 -0.7809 -0.0241 -0.3992 -0.0435 0.0110 0.0068 -0.0358 0.0335 0.0088 ( 68.09%) 0.8251* O 2 s( 28.34%)p 2.53( 71.60%)d 0.00( 0.06%) 0.0001 -0.5323 0.0070 -0.0002 -0.1406 0.0089 0.7198 0.0135 0.4214 -0.0146 0.0073 0.0114 -0.0185 0.0085 -0.0073 2. (1.99567) BD ( 1) C 1 - H 62 ( 60.66%) 0.7789* C 1 s( 26.44%)p 2.78( 73.49%)d 0.00( 0.07%) 0.0001 0.5141 0.0110 0.0005 0.8427 -0.0045 -0.1095 -0.0182 -0.1112 0.0053 -0.0061 -0.0064 -0.0011 0.0227 -0.0118 ( 39.34%) 0.6272* H 62 s(100.00%) 1.0000 0.0048 3. (1.99075) BD ( 1) C 1 - H 63 ( 61.54%) 0.7845* C 1 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) -0.0001 0.5108 -0.0059 -0.0003 -0.3229 0.0051 -0.6106 0.0129 0.5109 -0.0066 0.0125 -0.0097 -0.0207 -0.0064 0.0013 ( 38.46%) 0.6201* H 63 s(100.00%) 1.0000 0.0009 4. (1.99575) BD ( 1) C 1 - H 64 ( 60.80%) 0.7798* C 1 s( 26.53%)p 2.77( 73.39%)d 0.00( 0.07%) 0.0001 0.5150 0.0113 0.0006 -0.4112 -0.0042 0.0189 -0.0180 -0.7511 0.0052 0.0010 0.0188 -0.0019 0.0065 0.0182 ( 39.20%) 0.6261* H 64 s(100.00%) 1.0000 0.0046 5. (1.99072) BD ( 1) O 2 - C 3 ( 67.47%) 0.8214* O 2 s( 33.36%)p 2.00( 66.57%)d 0.00( 0.07%) -0.0000 0.5776 -0.0005 -0.0002 0.2509 -0.0000 0.6872 0.0048 -0.3612 0.0007 0.0115 -0.0124 -0.0179 -0.0081 0.0032 ( 32.53%) 0.5703* C 3 s( 24.54%)p 3.07( 75.25%)d 0.01( 0.22%) -0.0002 0.4947 -0.0248 -0.0050 -0.2462 -0.0175 -0.7599 -0.0227 0.3355 0.0309 0.0203 -0.0090 -0.0290 -0.0262 -0.0117 6. (1.96376) BD ( 1) C 3 - C 4 ( 49.27%) 0.7019* C 3 s( 36.81%)p 1.72( 63.15%)d 0.00( 0.04%) -0.0001 0.6067 0.0046 0.0018 -0.1654 -0.0037 0.6421 -0.0288 0.4371 0.0035 -0.0060 -0.0036 0.0153 -0.0084 0.0003 ( 50.73%) 0.7123* C 4 s( 33.94%)p 1.95( 66.02%)d 0.00( 0.04%) -0.0002 0.5825 -0.0069 0.0006 0.1443 0.0006 -0.6823 -0.0174 -0.4166 0.0020 -0.0054 -0.0048 0.0143 -0.0118 -0.0010 7. (1.97944) BD ( 1) C 3 - C 8 ( 50.34%) 0.7095* C 3 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) 0.0001 -0.6205 -0.0074 -0.0006 -0.3561 0.0023 0.0198 0.0088 0.6981 -0.0009 0.0007 0.0127 -0.0010 -0.0046 -0.0131 ( 49.66%) 0.7047* C 8 s( 33.88%)p 1.95( 66.08%)d 0.00( 0.05%) 0.0001 -0.5820 0.0039 -0.0029 0.3757 0.0060 0.0700 0.0234 -0.7170 -0.0068 -0.0010 0.0158 0.0011 -0.0017 -0.0140 8. (1.65750) BD ( 2) C 3 - C 8 ( 44.42%) 0.6665* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0021 0.0020 0.0005 0.8857 -0.0041 -0.0843 0.0004 0.4561 -0.0007 0.0063 -0.0105 0.0051 0.0096 -0.0139 ( 55.58%) 0.7455* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 0.0011 0.0003 0.8854 -0.0087 -0.0882 0.0008 0.4558 -0.0048 0.0088 0.0106 0.0030 -0.0051 0.0120 9. (1.96451) BD ( 1) C 4 - C 5 ( 50.64%) 0.7116* C 4 s( 33.98%)p 1.94( 65.98%)d 0.00( 0.04%) -0.0002 0.5829 -0.0075 0.0005 0.2284 -0.0007 0.7231 0.0174 -0.2907 0.0035 0.0090 -0.0050 -0.0106 -0.0122 -0.0051 ( 49.36%) 0.7026* C 5 s( 37.04%)p 1.70( 62.92%)d 0.00( 0.04%) -0.0001 0.6086 0.0045 0.0019 -0.2335 -0.0010 -0.6841 0.0268 0.3256 0.0081 0.0087 -0.0040 -0.0128 -0.0090 -0.0040 10. (1.66568) BD ( 2) C 4 - C 5 ( 54.55%) 0.7386* C 4 s( 0.01%)p99.99( 99.95%)d 2.56( 0.04%) -0.0001 -0.0117 -0.0003 0.0002 0.8905 -0.0051 -0.0931 -0.0009 0.4447 -0.0013 0.0072 -0.0084 0.0052 0.0088 -0.0112 ( 45.45%) 0.6742* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0007 0.0001 0.0002 0.8868 -0.0047 -0.0862 -0.0010 0.4535 -0.0012 -0.0182 0.0002 -0.0092 -0.0045 0.0010 11. (1.96701) BD ( 1) C 4 - C 17 ( 50.45%) 0.7103* C 4 s( 32.05%)p 2.12( 67.92%)d 0.00( 0.03%) -0.0000 0.5660 0.0112 -0.0012 -0.3652 0.0106 -0.0443 0.0006 0.7372 -0.0148 0.0009 -0.0130 -0.0012 -0.0004 0.0123 ( 49.55%) 0.7039* C 17 s( 30.79%)p 2.25( 69.17%)d 0.00( 0.04%) -0.0000 0.5548 0.0106 -0.0009 0.3347 -0.0094 0.0488 -0.0016 -0.7594 0.0213 0.0010 -0.0123 -0.0022 0.0047 0.0146 12. (1.97930) BD ( 1) C 5 - C 6 ( 50.39%) 0.7098* C 5 s( 38.51%)p 1.60( 61.45%)d 0.00( 0.04%) 0.0001 -0.6205 -0.0073 -0.0006 -0.3613 0.0008 -0.1017 -0.0086 0.6882 -0.0019 -0.0021 0.0127 0.0043 -0.0044 -0.0123 ( 49.61%) 0.7044* C 6 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.05%) 0.0001 -0.5815 0.0041 -0.0028 0.3723 0.0035 0.0140 -0.0224 -0.7225 -0.0112 -0.0013 0.0158 0.0017 -0.0017 -0.0139 13. (1.99063) BD ( 1) C 5 - O 12 ( 32.45%) 0.5696* C 5 s( 24.31%)p 3.11( 75.48%)d 0.01( 0.22%) 0.0002 -0.4924 0.0246 0.0051 0.1670 0.0159 -0.7154 -0.0193 -0.4618 -0.0343 0.0138 0.0085 -0.0363 0.0243 0.0023 ( 67.55%) 0.8219* O 12 s( 33.15%)p 2.01( 66.78%)d 0.00( 0.07%) 0.0001 -0.5757 0.0005 0.0004 -0.1847 0.0006 0.6408 0.0051 0.4723 0.0003 0.0079 0.0124 -0.0188 0.0068 -0.0082 14. (1.97565) BD ( 1) C 6 - C 7 ( 50.39%) 0.7098* C 6 s( 35.92%)p 1.78( 64.05%)d 0.00( 0.04%) -0.0002 0.5992 -0.0116 -0.0006 0.1501 0.0156 -0.6653 0.0005 -0.4173 -0.0306 -0.0032 -0.0033 0.0116 -0.0136 -0.0037 ( 49.61%) 0.7044* C 7 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0001 0.5948 -0.0086 0.0007 -0.1350 0.0107 0.6830 0.0312 0.3996 -0.0150 -0.0050 -0.0053 0.0148 -0.0113 0.0000 15. (1.71401) BD ( 2) C 6 - C 7 ( 54.60%) 0.7389* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0009 0.0006 0.0000 0.8858 -0.0084 -0.0868 0.0009 0.4555 -0.0043 -0.0161 -0.0003 -0.0083 -0.0034 0.0004 ( 45.40%) 0.6738* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0012 0.0007 0.0003 0.8860 -0.0091 -0.0897 0.0009 0.4544 -0.0050 0.0116 0.0111 0.0042 -0.0051 0.0126 16. (1.97822) BD ( 1) C 6 - H 11 ( 61.87%) 0.7866* C 6 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) -0.0003 0.5496 0.0118 -0.0019 0.2315 0.0018 0.7407 -0.0141 -0.3081 -0.0067 0.0091 -0.0047 -0.0114 -0.0144 -0.0062 ( 38.13%) 0.6175* H 11 s(100.00%) 1.0000 0.0012 17. (1.97583) BD ( 1) C 7 - C 8 ( 49.66%) 0.7047* C 7 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) 0.0001 0.5949 -0.0084 0.0007 -0.2145 0.0074 -0.7220 -0.0290 0.2774 -0.0204 0.0086 -0.0057 -0.0115 -0.0120 -0.0039 ( 50.34%) 0.7095* C 8 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0002 0.5989 -0.0118 -0.0006 0.2246 0.0157 0.7070 0.0030 -0.2989 -0.0303 0.0070 -0.0035 -0.0072 -0.0141 -0.0065 18. (1.98150) BD ( 1) C 7 - H 10 ( 61.87%) 0.7865* C 7 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) 0.0003 -0.5401 -0.0136 0.0011 -0.3873 0.0077 -0.0430 0.0010 0.7453 -0.0144 -0.0011 0.0168 0.0017 -0.0035 -0.0155 ( 38.13%) 0.6175* H 10 s(100.00%) -1.0000 -0.0012 19. (1.97817) BD ( 1) C 8 - H 9 ( 61.89%) 0.7867* C 8 s( 30.20%)p 2.31( 69.76%)d 0.00( 0.05%) 0.0003 -0.5494 -0.0118 0.0020 -0.1536 -0.0030 0.6974 -0.0147 0.4329 0.0038 0.0053 0.0045 -0.0156 0.0136 0.0022 ( 38.11%) 0.6173* H 9 s(100.00%) -1.0000 -0.0012 20. (1.99286) BD ( 1) O 12 - C 13 ( 68.10%) 0.8252* O 12 s( 28.36%)p 2.52( 71.57%)d 0.00( 0.06%) -0.0001 0.5325 -0.0072 0.0001 0.2422 -0.0072 0.7583 0.0121 -0.2855 0.0164 0.0118 -0.0122 -0.0166 -0.0090 0.0012 ( 31.90%) 0.5648* C 13 s( 21.01%)p 3.75( 78.72%)d 0.01( 0.27%) 0.0002 0.4572 -0.0339 -0.0020 -0.2320 -0.0240 -0.8166 -0.0288 0.2525 0.0384 0.0220 -0.0080 -0.0240 -0.0345 -0.0185 21. (1.99071) BD ( 1) C 13 - H 14 ( 61.53%) 0.7844* C 13 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) -0.0001 0.5107 -0.0058 -0.0003 -0.2554 0.0038 0.5469 -0.0120 0.6114 -0.0087 -0.0096 -0.0091 0.0215 -0.0052 0.0077 ( 38.47%) 0.6202* H 14 s(100.00%) 1.0000 0.0009 22. (1.99568) BD ( 1) C 13 - H 15 ( 60.75%) 0.7794* C 13 s( 26.48%)p 2.77( 73.45%)d 0.00( 0.07%) 0.0001 0.5145 0.0112 0.0005 0.8520 -0.0025 0.0173 0.0174 -0.0885 0.0085 0.0010 -0.0051 0.0013 0.0239 -0.0115 ( 39.25%) 0.6265* H 15 s(100.00%) 1.0000 0.0048 23. (1.99580) BD ( 1) C 13 - H 16 ( 60.71%) 0.7792* C 13 s( 26.49%)p 2.77( 73.43%)d 0.00( 0.07%) 0.0001 0.5146 0.0111 0.0006 -0.3917 -0.0019 0.1683 0.0173 -0.7431 0.0082 -0.0058 0.0175 -0.0074 0.0049 0.0177 ( 39.29%) 0.6268* H 16 s(100.00%) 1.0000 0.0048 24. (1.97072) BD ( 1) C 17 - C 18 ( 50.51%) 0.7107* C 17 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.03%) -0.0001 0.5917 -0.0085 0.0004 -0.7997 -0.0085 -0.0632 0.0011 0.0754 -0.0105 0.0021 -0.0034 -0.0005 0.0157 -0.0078 ( 49.49%) 0.7035* C 18 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) -0.0000 0.5905 -0.0142 0.0016 0.7925 0.0228 0.0589 -0.0004 -0.1362 -0.0074 0.0028 -0.0034 -0.0009 0.0184 -0.0081 25. (1.64472) BD ( 2) C 17 - C 18 ( 48.73%) 0.6981* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0019 0.0012 -0.0000 -0.0775 0.0010 0.9964 0.0053 0.0285 -0.0010 -0.0138 -0.0009 0.0102 0.0020 0.0003 ( 51.27%) 0.7160* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0036 0.0031 0.0001 -0.0705 -0.0009 0.9965 0.0195 0.0356 0.0045 0.0166 0.0005 0.0052 -0.0022 0.0010 26. (1.96964) BD ( 1) C 17 - C 22 ( 51.14%) 0.7151* C 17 s( 34.17%)p 1.93( 65.79%)d 0.00( 0.04%) -0.0002 0.5845 -0.0044 0.0009 0.4915 0.0189 0.0209 0.0002 0.6447 -0.0001 0.0007 0.0154 0.0008 0.0073 0.0087 ( 48.86%) 0.6990* C 22 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) 0.0001 0.5936 -0.0038 0.0025 -0.4774 0.0117 -0.0075 0.0012 -0.6472 -0.0172 0.0005 0.0160 0.0002 0.0082 0.0080 27. (1.97668) BD ( 1) C 18 - C 19 ( 50.49%) 0.7106* C 18 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) -0.0001 0.5955 -0.0201 0.0008 -0.3127 -0.0264 -0.0506 -0.0015 0.7368 0.0254 0.0012 -0.0097 -0.0018 0.0029 0.0174 ( 49.51%) 0.7036* C 19 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0000 0.5939 -0.0087 0.0012 0.2709 -0.0157 0.0485 0.0000 -0.7553 -0.0193 0.0010 -0.0111 -0.0019 0.0039 0.0149 28. (1.96188) BD ( 1) C 18 - P 27 ( 64.90%) 0.8056* C 18 s( 29.51%)p 2.39( 70.45%)d 0.00( 0.04%) 0.0001 -0.5427 -0.0235 0.0021 0.5166 -0.0357 0.0151 0.0068 0.6587 -0.0471 0.0004 -0.0162 0.0008 -0.0070 -0.0098 ( 35.10%) 0.5925* P 27 s( 16.39%)p 5.05( 82.73%)d 0.05( 0.88%) 0.0000 -0.0004 -0.4039 0.0284 0.0009 -0.0001 -0.5182 -0.0328 -0.0000 0.0213 0.0202 -0.0002 -0.7461 -0.0101 0.0004 -0.0703 -0.0046 -0.0220 -0.0578 29. (1.97820) BD ( 1) C 19 - C 20 ( 50.28%) 0.7091* C 19 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0103 0.0013 0.4819 -0.0150 0.0040 -0.0027 0.6411 0.0339 0.0005 0.0157 0.0001 0.0085 0.0079 ( 49.72%) 0.7051* C 20 s( 35.29%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0000 0.5940 -0.0079 0.0006 -0.5030 -0.0347 -0.0138 -0.0027 -0.6263 0.0064 0.0003 0.0151 0.0001 0.0065 0.0110 30. (1.67088) BD ( 2) C 19 - C 20 ( 49.91%) 0.7065* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0032 0.0006 0.0000 -0.0681 0.0008 0.9965 -0.0114 0.0420 -0.0004 0.0171 -0.0001 0.0078 -0.0021 0.0005 ( 50.09%) 0.7077* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0002 0.0001 -0.0767 0.0014 0.9960 -0.0128 0.0396 -0.0006 -0.0028 0.0014 -0.0195 -0.0006 -0.0012 31. (1.98115) BD ( 1) C 19 - H 26 ( 61.70%) 0.7855* C 19 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.06%) 0.0004 -0.5401 -0.0142 0.0023 0.8296 -0.0168 0.0636 -0.0010 -0.1224 -0.0075 -0.0033 0.0063 0.0005 -0.0200 0.0100 ( 38.30%) 0.6189* H 26 s(100.00%) -1.0000 -0.0025 32. (1.98054) BD ( 1) C 20 - C 21 ( 50.01%) 0.7072* C 20 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) -0.0001 0.5928 -0.0081 0.0006 0.7976 0.0211 0.0646 0.0003 -0.0806 0.0304 0.0030 -0.0060 -0.0006 0.0170 -0.0077 ( 49.99%) 0.7070* C 21 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) -0.0000 0.5929 -0.0078 0.0007 -0.7901 -0.0122 -0.0666 -0.0025 0.1340 0.0349 0.0029 -0.0026 -0.0003 0.0175 -0.0084 33. (1.98283) BD ( 1) C 20 - H 25 ( 61.79%) 0.7860* C 20 s( 29.53%)p 2.38( 70.42%)d 0.00( 0.05%) -0.0003 0.5433 0.0127 -0.0009 -0.3207 0.0066 -0.0555 0.0009 0.7733 -0.0134 0.0011 -0.0138 -0.0025 0.0036 0.0179 ( 38.21%) 0.6182* H 25 s(100.00%) 1.0000 0.0015 34. (1.97907) BD ( 1) C 21 - C 22 ( 49.90%) 0.7064* C 21 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0000 0.5935 -0.0074 0.0010 0.3148 0.0361 0.0561 0.0029 -0.7374 -0.0027 0.0009 -0.0096 -0.0021 0.0031 0.0172 ( 50.10%) 0.7078* C 22 s( 35.41%)p 1.82( 64.55%)d 0.00( 0.04%) -0.0001 0.5950 -0.0119 0.0006 -0.2783 0.0256 -0.0490 0.0009 0.7512 0.0270 0.0011 -0.0125 -0.0021 0.0038 0.0148 35. (1.65884) BD ( 2) C 21 - C 22 ( 50.35%) 0.7096* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0001 0.0000 -0.0765 0.0009 0.9958 -0.0128 0.0432 -0.0005 -0.0031 0.0013 -0.0198 -0.0002 -0.0014 ( 49.65%) 0.7046* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0021 -0.0004 -0.0001 -0.0723 0.0001 0.9964 -0.0050 0.0399 -0.0004 -0.0152 -0.0016 0.0119 0.0029 0.0010 36. (1.98276) BD ( 1) C 21 - H 24 ( 61.80%) 0.7861* C 21 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.05%) -0.0003 0.5437 0.0120 -0.0014 0.5184 -0.0093 0.0113 -0.0002 0.6593 -0.0116 0.0004 0.0190 0.0003 0.0083 0.0100 ( 38.20%) 0.6181* H 24 s(100.00%) 1.0000 0.0015 37. (1.98163) BD ( 1) C 22 - H 23 ( 61.98%) 0.7873* C 22 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.05%) -0.0003 0.5413 0.0119 -0.0025 0.8295 -0.0128 0.0660 -0.0010 -0.1167 0.0075 0.0030 -0.0055 -0.0005 0.0199 -0.0101 ( 38.02%) 0.6166* H 23 s(100.00%) 1.0000 0.0016 38. (1.95185) BD ( 1) P 27 - C 28 ( 36.52%) 0.6043* P 27 s( 16.12%)p 5.16( 83.12%)d 0.05( 0.76%) 0.0000 -0.0003 -0.4012 0.0163 -0.0012 0.0001 0.2375 -0.0132 -0.0002 -0.8787 -0.0324 -0.0001 0.0219 0.0313 0.0404 0.0017 -0.0093 0.0647 0.0411 ( 63.48%) 0.7968* C 28 s( 23.13%)p 3.32( 76.82%)d 0.00( 0.05%) -0.0004 -0.4806 -0.0182 0.0021 -0.1050 -0.0006 0.8671 -0.0430 -0.0580 0.0068 0.0068 -0.0006 0.0020 0.0181 0.0123 39. (1.96510) BD ( 1) P 27 - C 45 ( 36.57%) 0.6047* P 27 s( 15.89%)p 5.25( 83.34%)d 0.05( 0.77%) 0.0000 0.0005 0.3984 -0.0116 0.0010 -0.0001 -0.7694 -0.0186 -0.0000 -0.3768 -0.0285 0.0000 0.3132 -0.0090 0.0493 -0.0520 -0.0213 0.0414 -0.0210 ( 63.43%) 0.7964* C 45 s( 23.07%)p 3.33( 76.88%)d 0.00( 0.05%) 0.0001 0.4797 0.0237 -0.0017 0.7282 -0.0288 0.3915 -0.0056 -0.2901 0.0153 0.0149 -0.0108 -0.0062 0.0100 -0.0080 40. (1.98335) BD ( 1) C 28 - C 29 ( 50.63%) 0.7115* C 28 s( 27.81%)p 2.59( 72.15%)d 0.00( 0.04%) 0.0001 0.5272 -0.0159 0.0016 -0.5335 -0.0082 0.2671 -0.0030 0.6038 0.0273 -0.0079 -0.0147 0.0094 0.0039 0.0043 ( 49.37%) 0.7026* C 29 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0002 0.5177 -0.0090 0.0016 0.5170 0.0112 -0.3222 -0.0099 -0.6001 0.0054 -0.0077 -0.0147 0.0091 0.0036 0.0054 41. (1.98039) BD ( 1) C 28 - C 33 ( 50.69%) 0.7120* C 28 s( 27.04%)p 2.70( 72.92%)d 0.00( 0.04%) 0.0000 0.5197 -0.0152 0.0013 -0.2727 0.0024 0.2022 -0.0057 -0.7832 -0.0248 -0.0030 0.0100 -0.0090 -0.0003 0.0153 ( 49.31%) 0.7022* C 33 s( 26.83%)p 2.73( 73.13%)d 0.00( 0.04%) 0.0002 0.5179 -0.0084 0.0016 0.2501 0.0118 -0.2463 -0.0078 0.7797 -0.0012 -0.0026 0.0088 -0.0087 0.0001 0.0157 42. (1.96950) BD ( 1) C 28 - H 44 ( 63.29%) 0.7956* C 28 s( 22.07%)p 3.53( 77.85%)d 0.00( 0.08%) -0.0001 0.4698 0.0046 -0.0003 0.7929 0.0059 0.3648 -0.0014 0.1294 0.0037 0.0164 0.0062 0.0025 0.0162 -0.0133 ( 36.71%) 0.6059* H 44 s(100.00%) 1.0000 0.0061 43. (1.98091) BD ( 1) C 29 - C 30 ( 50.24%) 0.7088* C 29 s( 26.95%)p 2.71( 73.01%)d 0.00( 0.04%) 0.0001 0.5191 -0.0076 0.0016 -0.0689 -0.0042 0.8487 0.0048 -0.0671 0.0239 -0.0028 0.0004 -0.0037 -0.0168 -0.0095 ( 49.76%) 0.7054* C 30 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) 0.0002 0.5184 -0.0066 0.0015 0.0726 -0.0048 -0.8491 -0.0047 0.0621 0.0245 -0.0031 -0.0001 -0.0014 -0.0172 -0.0101 44. (1.98182) BD ( 1) C 29 - H 42 ( 61.26%) 0.7827* C 29 s( 22.54%)p 3.43( 77.39%)d 0.00( 0.07%) 0.0001 -0.4747 -0.0094 0.0014 0.7972 -0.0017 0.3619 0.0017 0.0833 -0.0201 -0.0169 -0.0044 -0.0018 -0.0152 0.0125 ( 38.74%) 0.6224* H 42 s(100.00%) -1.0000 -0.0032 45. (1.98175) BD ( 1) C 29 - H 43 ( 62.23%) 0.7889* C 29 s( 23.67%)p 3.22( 76.26%)d 0.00( 0.07%) -0.0001 0.4865 0.0030 -0.0012 0.3019 -0.0157 -0.2102 0.0017 0.7919 -0.0060 -0.0032 0.0139 -0.0101 0.0016 0.0189 ( 37.77%) 0.6146* H 43 s(100.00%) 1.0000 0.0025 46. (1.98550) BD ( 1) C 30 - C 31 ( 49.96%) 0.7068* C 30 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) -0.0002 -0.5192 0.0067 -0.0016 0.2605 0.0136 -0.2378 -0.0221 0.7778 -0.0027 0.0027 -0.0093 0.0083 -0.0005 -0.0157 ( 50.04%) 0.7074* C 31 s( 26.94%)p 2.71( 73.02%)d 0.00( 0.04%) -0.0002 -0.5190 0.0063 -0.0016 -0.2560 0.0076 0.2305 -0.0187 -0.7816 -0.0156 0.0032 -0.0100 0.0094 -0.0000 -0.0145 47. (1.98189) BD ( 1) C 30 - H 40 ( 61.41%) 0.7836* C 30 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) -0.0001 0.4754 0.0089 -0.0014 0.7794 -0.0123 0.3695 0.0084 0.1694 0.0162 0.0170 0.0073 0.0037 0.0143 -0.0117 ( 38.59%) 0.6212* H 40 s(100.00%) 1.0000 0.0031 48. (1.98207) BD ( 1) C 30 - H 41 ( 61.85%) 0.7865* C 30 s( 23.49%)p 3.25( 76.44%)d 0.00( 0.07%) 0.0001 -0.4847 -0.0018 0.0012 0.5639 -0.0176 -0.2913 -0.0037 -0.6011 0.0029 0.0094 0.0198 -0.0107 -0.0069 -0.0054 ( 38.15%) 0.6176* H 41 s(100.00%) -1.0000 -0.0016 49. (1.98546) BD ( 1) C 31 - C 32 ( 49.99%) 0.7071* C 31 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.04%) 0.0002 0.5187 -0.0064 0.0016 0.5201 -0.0009 -0.3058 0.0168 -0.6049 -0.0193 -0.0082 -0.0149 0.0092 0.0039 0.0042 ( 50.01%) 0.7072* C 32 s( 26.98%)p 2.70( 72.98%)d 0.00( 0.04%) 0.0002 0.5194 -0.0066 0.0016 -0.5228 -0.0110 0.3124 0.0212 0.5984 -0.0099 -0.0073 -0.0151 0.0087 0.0044 0.0057 50. (1.98157) BD ( 1) C 31 - H 38 ( 61.35%) 0.7833* C 31 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) 0.0001 -0.4749 -0.0090 0.0014 0.8136 0.0030 0.3035 -0.0216 0.1386 0.0017 -0.0150 -0.0067 -0.0025 -0.0163 0.0125 ( 38.65%) 0.6217* H 38 s(100.00%) -1.0000 -0.0031 51. (1.98238) BD ( 1) C 31 - H 39 ( 61.83%) 0.7863* C 31 s( 23.54%)p 3.24( 76.39%)d 0.00( 0.07%) -0.0001 0.4852 0.0014 -0.0012 -0.0333 -0.0127 0.8715 -0.0128 -0.0538 -0.0017 -0.0018 0.0003 -0.0028 -0.0220 -0.0132 ( 38.17%) 0.6178* H 39 s(100.00%) 1.0000 0.0015 52. (1.98242) BD ( 1) C 32 - C 33 ( 49.88%) 0.7063* C 32 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0002 0.5193 -0.0066 0.0014 0.0744 0.0043 -0.8487 -0.0077 0.0575 -0.0244 -0.0028 0.0004 -0.0034 -0.0172 -0.0097 ( 50.12%) 0.7079* C 33 s( 26.94%)p 2.71( 73.02%)d 0.00( 0.04%) 0.0001 0.5190 -0.0074 0.0015 -0.0724 0.0052 0.8494 0.0029 -0.0532 -0.0240 -0.0036 0.0001 -0.0012 -0.0171 -0.0102 53. (1.98167) BD ( 1) C 32 - H 36 ( 61.24%) 0.7826* C 32 s( 22.50%)p 3.44( 77.43%)d 0.00( 0.07%) -0.0001 0.4742 0.0087 -0.0013 0.7946 -0.0054 0.3662 0.0067 0.0912 -0.0200 0.0172 0.0048 0.0020 0.0149 -0.0125 ( 38.76%) 0.6226* H 36 s(100.00%) 1.0000 0.0032 54. (1.98208) BD ( 1) C 32 - H 37 ( 61.87%) 0.7866* C 32 s( 23.49%)p 3.25( 76.44%)d 0.00( 0.07%) -0.0001 0.4847 0.0018 -0.0012 -0.2975 0.0152 0.2164 0.0041 -0.7929 0.0090 -0.0034 0.0137 -0.0104 0.0014 0.0190 ( 38.13%) 0.6175* H 37 s(100.00%) 1.0000 0.0015 55. (1.98201) BD ( 1) C 33 - H 34 ( 62.38%) 0.7898* C 33 s( 23.62%)p 3.23( 76.31%)d 0.00( 0.07%) -0.0001 0.4860 0.0036 -0.0012 0.5715 -0.0173 -0.2853 0.0002 -0.5957 -0.0008 -0.0092 -0.0198 0.0105 0.0072 0.0051 ( 37.62%) 0.6133* H 34 s(100.00%) 1.0000 0.0019 56. (1.98092) BD ( 1) C 33 - H 35 ( 61.23%) 0.7825* C 33 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) 0.0001 -0.4750 -0.0087 0.0013 0.7773 -0.0095 0.3682 0.0053 0.1824 0.0193 -0.0168 -0.0081 -0.0040 -0.0144 0.0116 ( 38.77%) 0.6227* H 35 s(100.00%) -1.0000 -0.0029 57. (1.98057) BD ( 1) C 45 - C 46 ( 50.85%) 0.7131* C 45 s( 26.67%)p 2.75( 73.29%)d 0.00( 0.04%) 0.0001 0.5162 -0.0144 0.0013 -0.6103 -0.0220 0.0602 0.0148 -0.5968 0.0018 -0.0011 0.0175 -0.0014 0.0091 0.0047 ( 49.15%) 0.7011* C 46 s( 26.73%)p 2.74( 73.23%)d 0.00( 0.04%) 0.0002 0.5169 -0.0075 0.0016 0.6543 -0.0060 -0.0393 0.0163 0.5496 0.0178 -0.0013 0.0173 -0.0014 0.0101 0.0025 58. (1.98044) BD ( 1) C 45 - C 50 ( 51.02%) 0.7143* C 45 s( 26.62%)p 2.76( 73.34%)d 0.00( 0.04%) 0.0001 0.5158 -0.0139 0.0011 0.1738 -0.0006 -0.8173 -0.0125 0.1859 0.0239 -0.0061 0.0012 -0.0068 -0.0153 -0.0094 ( 48.98%) 0.6999* C 50 s( 26.58%)p 2.76( 73.38%)d 0.00( 0.04%) 0.0002 0.5155 -0.0073 0.0017 -0.1220 -0.0018 0.8206 0.0115 -0.2119 0.0222 -0.0052 0.0015 -0.0086 -0.0156 -0.0084 59. (1.97773) BD ( 1) C 45 - H 61 ( 62.44%) 0.7902* C 45 s( 23.62%)p 3.23( 76.31%)d 0.00( 0.07%) -0.0001 0.4859 -0.0039 -0.0003 -0.2557 -0.0045 0.4169 0.0011 0.7239 0.0029 -0.0065 -0.0114 0.0181 -0.0031 0.0137 ( 37.56%) 0.6129* H 61 s(100.00%) 1.0000 0.0052 60. (1.98586) BD ( 1) C 46 - C 47 ( 50.40%) 0.7099* C 46 s( 27.02%)p 2.70( 72.94%)d 0.00( 0.04%) 0.0001 0.5198 -0.0057 0.0016 0.1386 -0.0150 -0.4857 0.0093 -0.6882 -0.0203 -0.0032 -0.0046 0.0158 -0.0056 0.0089 ( 49.60%) 0.7043* C 47 s( 26.60%)p 2.76( 73.36%)d 0.00( 0.04%) 0.0002 0.5157 -0.0066 0.0016 -0.1238 -0.0165 0.4910 0.0176 0.6903 -0.0075 -0.0027 -0.0036 0.0162 -0.0050 0.0104 61. (1.98223) BD ( 1) C 46 - H 59 ( 61.74%) 0.7857* C 46 s( 23.80%)p 3.20( 76.13%)d 0.00( 0.07%) -0.0000 0.4878 0.0017 -0.0012 -0.1318 -0.0164 0.8275 -0.0115 -0.2424 0.0060 -0.0071 0.0016 -0.0117 -0.0195 -0.0104 ( 38.26%) 0.6185* H 59 s(100.00%) 1.0000 0.0019 62. (1.97951) BD ( 1) C 46 - H 60 ( 61.71%) 0.7855* C 46 s( 22.40%)p 3.46( 77.53%)d 0.00( 0.07%) 0.0002 -0.4732 -0.0087 0.0015 0.7309 0.0028 0.2761 -0.0213 -0.4053 0.0079 -0.0119 0.0177 0.0069 -0.0133 0.0049 ( 38.29%) 0.6188* H 60 s(100.00%) -1.0000 -0.0035 63. (1.98506) BD ( 1) C 47 - C 48 ( 50.02%) 0.7073* C 47 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) 0.0002 0.5184 -0.0066 0.0016 0.1360 -0.0082 -0.8152 -0.0144 0.2171 -0.0193 -0.0054 0.0018 -0.0094 -0.0150 -0.0076 ( 49.98%) 0.7070* C 48 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.04%) 0.0002 0.5187 -0.0065 0.0016 -0.1401 -0.0092 0.8122 -0.0006 -0.2248 -0.0240 -0.0053 0.0011 -0.0078 -0.0158 -0.0083 64. (1.98005) BD ( 1) C 47 - H 57 ( 61.96%) 0.7871* C 47 s( 23.08%)p 3.33( 76.85%)d 0.00( 0.07%) -0.0001 0.4803 0.0086 -0.0014 0.6895 -0.0156 0.3010 0.0010 -0.4495 -0.0148 0.0124 -0.0179 -0.0079 0.0118 -0.0030 ( 38.04%) 0.6168* H 57 s(100.00%) 1.0000 0.0025 65. (1.98180) BD ( 1) C 47 - H 58 ( 61.79%) 0.7860* C 47 s( 23.39%)p 3.27( 76.54%)d 0.00( 0.07%) 0.0001 -0.4837 -0.0019 0.0013 0.6994 -0.0176 -0.0514 -0.0042 0.5227 0.0036 0.0022 -0.0212 0.0019 -0.0146 -0.0010 ( 38.21%) 0.6182* H 58 s(100.00%) -1.0000 -0.0014 66. (1.98539) BD ( 1) C 48 - C 49 ( 50.08%) 0.7077* C 48 s( 26.99%)p 2.70( 72.97%)d 0.00( 0.04%) -0.0002 -0.5195 0.0063 -0.0016 -0.6462 -0.0104 0.0670 0.0228 -0.5540 0.0042 0.0014 -0.0172 0.0010 -0.0098 -0.0032 ( 49.92%) 0.7065* C 49 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) -0.0002 -0.5184 0.0068 -0.0016 0.6457 0.0019 -0.0590 0.0223 0.5566 0.0129 0.0025 -0.0171 0.0022 -0.0099 -0.0021 67. (1.98260) BD ( 1) C 48 - H 55 ( 61.25%) 0.7826* C 48 s( 22.50%)p 3.44( 77.43%)d 0.00( 0.07%) 0.0001 -0.4743 -0.0091 0.0014 0.7296 -0.0027 0.3276 0.0134 -0.3663 0.0175 -0.0140 0.0163 0.0068 -0.0127 0.0060 ( 38.75%) 0.6225* H 55 s(100.00%) -1.0000 -0.0032 68. (1.98272) BD ( 1) C 48 - H 56 ( 61.80%) 0.7861* C 48 s( 23.54%)p 3.25( 76.39%)d 0.00( 0.07%) 0.0001 -0.4852 -0.0014 0.0012 -0.1714 0.0130 0.4769 0.0006 0.7119 -0.0124 0.0043 0.0072 -0.0201 0.0058 -0.0127 ( 38.20%) 0.6181* H 56 s(100.00%) -1.0000 -0.0014 69. (1.98575) BD ( 1) C 49 - C 50 ( 49.73%) 0.7052* C 49 s( 26.63%)p 2.75( 73.33%)d 0.00( 0.04%) 0.0002 0.5160 -0.0063 0.0016 -0.1300 0.0110 0.4978 -0.0131 0.6841 0.0194 -0.0036 -0.0047 0.0163 -0.0061 0.0086 ( 50.27%) 0.7090* C 50 s( 26.95%)p 2.71( 73.01%)d 0.00( 0.04%) 0.0001 0.5191 -0.0059 0.0016 0.1310 0.0134 -0.4847 -0.0226 -0.6908 0.0071 -0.0025 -0.0037 0.0159 -0.0049 0.0101 70. (1.97991) BD ( 1) C 49 - H 53 ( 61.98%) 0.7873* C 49 s( 23.11%)p 3.32( 76.82%)d 0.00( 0.07%) -0.0001 0.4807 0.0086 -0.0014 0.7465 0.0036 0.2365 -0.0201 -0.3931 0.0053 0.0106 -0.0173 -0.0059 0.0144 -0.0055 ( 38.02%) 0.6166* H 53 s(100.00%) 1.0000 0.0026 71. (1.98164) BD ( 1) C 49 - H 54 ( 61.73%) 0.7857* C 49 s( 23.33%)p 3.28( 76.61%)d 0.00( 0.07%) 0.0001 -0.4830 -0.0019 0.0013 -0.0888 -0.0115 0.8314 -0.0109 -0.2580 0.0087 0.0044 -0.0010 0.0129 0.0198 0.0097 ( 38.27%) 0.6186* H 54 s(100.00%) -1.0000 -0.0014 72. (1.97962) BD ( 1) C 50 - H 51 ( 61.58%) 0.7847* C 50 s( 22.44%)p 3.45( 77.49%)d 0.00( 0.07%) 0.0002 -0.4736 -0.0078 0.0015 0.7115 -0.0186 0.2931 0.0025 -0.4268 -0.0141 -0.0123 0.0178 0.0073 -0.0131 0.0041 ( 38.42%) 0.6198* H 51 s(100.00%) -1.0000 -0.0034 73. (1.98255) BD ( 1) C 50 - H 52 ( 62.45%) 0.7902* C 50 s( 23.98%)p 3.17( 75.95%)d 0.00( 0.07%) -0.0001 0.4897 0.0025 -0.0012 0.6782 -0.0176 -0.0663 -0.0095 0.5429 0.0038 -0.0026 0.0216 -0.0026 0.0134 0.0026 ( 37.55%) 0.6128* H 52 s(100.00%) 1.0000 0.0020 74. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 75. (1.99973) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 76. (1.99873) CR ( 1) C 3 s(100.00%) 1.0000 0.0002 -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 77. (1.99888) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 78. (1.99872) CR ( 1) C 5 s(100.00%) 1.0000 0.0002 -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 79. (1.99901) 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 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 80. (1.99912) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 81. (1.99901) CR ( 1) C 8 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 82. (1.99974) CR ( 1) O 12 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 83. (1.99943) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 84. (1.99895) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 85. (1.99887) CR ( 1) C 18 s(100.00%) 1.0000 0.0001 -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 86. (1.99902) CR ( 1) C 19 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 87. (1.99908) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 88. (1.99908) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 89. (1.99900) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 90. (2.00000) CR ( 1) P 27 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 91. (1.99905) CR ( 2) P 27 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0004 0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0005 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 92. (1.99985) CR ( 3) P 27 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 93. (1.99985) CR ( 4) P 27 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 94. (1.99986) CR ( 5) P 27 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 95. (1.99920) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0001 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 96. (1.99928) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 97. (1.99933) CR ( 1) C 30 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 98. (1.99933) CR ( 1) C 31 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 99. (1.99933) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 100. (1.99929) CR ( 1) C 33 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 101. (1.99925) CR ( 1) C 45 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 102. (1.99930) CR ( 1) C 46 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0003 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 103. (1.99933) CR ( 1) C 47 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 104. (1.99933) CR ( 1) C 48 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 105. (1.99933) CR ( 1) C 49 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 106. (1.99930) CR ( 1) C 50 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 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 107. (1.96186) LP ( 1) O 2 s( 38.27%)p 1.61( 61.67%)d 0.00( 0.06%) -0.0002 0.6187 0.0037 -0.0003 -0.3493 0.0018 -0.0227 0.0015 0.7029 -0.0028 0.0001 0.0147 0.0017 -0.0082 -0.0172 108. (1.83787) LP ( 2) O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0041 0.0004 0.0007 -0.8913 0.0017 0.0887 -0.0002 -0.4437 0.0004 -0.0019 0.0175 -0.0040 -0.0129 0.0206 109. (1.96159) LP ( 1) O 12 s( 38.44%)p 1.60( 61.51%)d 0.00( 0.06%) -0.0002 0.6200 0.0037 -0.0001 -0.3566 0.0017 -0.0591 -0.0012 0.6960 -0.0022 -0.0007 0.0148 0.0033 -0.0081 -0.0166 110. (1.84386) LP ( 2) O 12 s( 0.03%)p99.99( 99.88%)d 3.31( 0.09%) 0.0000 0.0163 0.0015 0.0006 -0.8827 0.0030 0.0980 -0.0002 -0.4583 0.0004 0.0017 0.0167 -0.0023 -0.0125 0.0210 111. (1.94050) LP ( 1) P 27 s( 51.69%)p 0.93( 48.30%)d 0.00( 0.01%) 0.0000 -0.0001 0.7189 0.0127 -0.0005 -0.0000 0.2671 -0.0105 -0.0001 -0.2696 0.0137 -0.0001 -0.5812 0.0295 0.0005 0.0022 -0.0048 0.0004 -0.0047 112. (0.00233) RY*( 1) C 1 s( 20.51%)p 2.43( 49.88%)d 1.44( 29.61%) -0.0000 0.0051 0.4491 -0.0578 -0.0203 0.0129 0.0215 -0.6903 0.0433 -0.1392 -0.1922 -0.1290 0.2420 0.2996 0.3069 113. (0.00164) RY*( 2) C 1 s( 0.73%)p99.99( 91.27%)d10.98( 8.00%) 0.0000 -0.0243 -0.0370 0.0730 0.0019 -0.4452 -0.0461 -0.0818 -0.0041 0.8400 0.0619 0.0612 0.2199 0.0271 0.1528 114. (0.00151) RY*( 3) C 1 s( 0.04%)p91.44( 4.05%)d99.99( 95.91%) 0.0000 -0.0050 -0.0106 0.0175 -0.0180 -0.1130 -0.0080 0.0006 -0.0110 0.1650 -0.7467 -0.3861 -0.2830 0.0994 -0.4030 115. (0.00039) RY*( 4) C 1 s( 9.29%)p 2.54( 23.61%)d 7.22( 67.10%) -0.0000 0.0000 0.2970 0.0687 -0.0048 -0.0797 0.0183 -0.4695 0.0127 0.0937 0.2823 0.2307 -0.4354 -0.3555 -0.4713 116. (0.00027) RY*( 5) C 1 s( 0.04%)p99.99( 95.64%)d99.99( 4.32%) -0.0000 0.0007 0.0193 -0.0057 0.0042 -0.8633 0.0004 0.0802 0.0027 -0.4523 -0.0734 0.0919 -0.0630 -0.1012 0.1230 117. (0.00003) RY*( 6) C 1 s( 14.07%)p 0.31( 4.33%)d 5.80( 81.60%) 118. (0.00000) RY*( 7) C 1 s( 0.02%)p99.99( 3.28%)d99.99( 96.70%) 119. (0.00000) RY*( 8) C 1 s( 57.72%)p 0.45( 25.89%)d 0.28( 16.39%) 120. (0.00000) RY*( 9) C 1 s( 0.05%)p35.21( 1.64%)d99.99( 98.31%) 121. (0.00000) RY*(10) C 1 s( 97.47%)p 0.01( 0.95%)d 0.02( 1.58%) 122. (0.00257) RY*( 1) O 2 s( 20.78%)p 3.33( 69.14%)d 0.48( 10.08%) -0.0000 0.0111 0.4551 -0.0252 0.0024 0.3514 -0.0119 0.0477 -0.0060 -0.7520 -0.0385 -0.0808 -0.0062 0.2236 0.2068 123. (0.00231) RY*( 2) O 2 s( 0.02%)p99.99( 97.12%)d99.99( 2.86%) 0.0000 -0.0005 -0.0079 0.0104 0.0027 -0.8886 0.0002 0.0826 0.0021 -0.4181 0.0232 0.0988 -0.0044 -0.0746 0.1128 124. (0.00056) RY*( 3) O 2 s( 9.15%)p 8.24( 75.41%)d 1.69( 15.44%) -0.0000 0.0031 0.2949 0.0676 0.0023 -0.0351 0.0016 0.8351 -0.0044 0.2352 -0.1737 0.0541 0.3438 0.0466 0.0307 125. (0.00025) RY*( 4) O 2 s( 3.17%)p 0.24( 0.75%)d30.27( 96.07%) 0.0000 -0.0008 0.1541 0.0893 0.0037 -0.0460 -0.0004 -0.0481 0.0018 0.0555 -0.8412 -0.0607 -0.4632 -0.1838 -0.0325 126. (0.00019) RY*( 5) O 2 s( 66.62%)p 0.29( 19.38%)d 0.21( 14.00%) 0.0000 -0.0037 0.7778 0.2475 -0.0001 -0.1716 -0.0049 -0.2500 -0.0011 0.3191 0.3187 0.0285 -0.1771 -0.0315 -0.0725 127. (0.00009) RY*( 6) O 2 s( 45.20%)p 0.36( 16.42%)d 0.85( 38.38%) 128. (0.00005) RY*( 7) O 2 s( 43.84%)p 0.23( 10.10%)d 1.05( 46.06%) 129. (0.00002) RY*( 8) O 2 s( 5.80%)p 0.23( 1.36%)d16.01( 92.84%) 130. (0.00002) RY*( 9) O 2 s( 2.45%)p 2.40( 5.86%)d37.47( 91.69%) 131. (0.00002) RY*(10) O 2 s( 2.99%)p 1.57( 4.71%)d30.85( 92.30%) 132. (0.00715) RY*( 1) C 3 s( 2.08%)p46.00( 95.50%)d 1.17( 2.42%) 0.0000 0.0328 0.1309 -0.0506 -0.0104 0.4298 -0.0178 0.4187 0.0185 -0.7709 0.0664 -0.0256 -0.1381 0.0065 0.0066 133. (0.00440) RY*( 2) C 3 s( 0.16%)p99.99( 87.18%)d80.68( 12.66%) -0.0000 -0.0155 0.0314 -0.0185 0.0013 0.1490 -0.0233 -0.8178 -0.0058 -0.4246 -0.1459 0.0939 0.2951 -0.0559 -0.0792 134. (0.00222) RY*( 3) C 3 s( 0.05%)p 1.87( 0.10%)d99.99( 99.85%) -0.0000 0.0003 0.0223 0.0038 -0.0170 0.0216 0.0007 -0.0001 -0.0077 0.0119 0.6644 -0.3100 0.3965 0.3822 -0.3972 135. (0.00165) RY*( 4) C 3 s( 60.01%)p 0.03( 1.81%)d 0.64( 38.18%) -0.0000 0.0007 0.7732 -0.0472 -0.0131 -0.0357 -0.0235 -0.1022 0.0186 0.0730 -0.0860 -0.2167 -0.0346 0.3942 0.4133 136. (0.00090) RY*( 5) C 3 s( 0.01%)p20.72( 0.22%)d99.99( 99.77%) -0.0000 -0.0002 0.0101 0.0015 0.0095 0.0408 -0.0013 -0.0107 0.0051 0.0163 0.5720 0.4897 0.2138 -0.2181 0.5809 137. (0.00052) RY*( 6) C 3 s( 0.49%)p99.99( 98.42%)d 2.22( 1.09%) 0.0000 0.0021 0.0485 0.0507 -0.0045 -0.8822 -0.0017 0.0893 -0.0005 -0.4448 0.0262 0.0885 0.0324 0.0233 -0.0283 138. (0.00030) RY*( 7) C 3 s( 33.96%)p 0.18( 6.21%)d 1.76( 59.82%) 0.0000 0.0110 0.5633 0.1490 -0.0008 0.0424 -0.0151 0.2048 -0.0037 0.1347 -0.1135 0.3622 0.3233 -0.3671 -0.4636 139. (0.00022) RY*( 8) C 3 s( 6.15%)p 1.52( 9.37%)d13.73( 84.47%) -0.0000 -0.0212 0.2428 0.0461 0.0100 -0.0425 0.0328 -0.3007 -0.0144 0.0100 0.4291 -0.0824 -0.7036 -0.3290 -0.2249 140. (0.00009) RY*( 9) C 3 s( 79.98%)p 0.01( 0.93%)d 0.24( 19.09%) 141. (0.00002) RY*(10) C 3 s( 17.25%)p 0.03( 0.45%)d 4.77( 82.30%) 142. (0.00535) RY*( 1) C 4 s( 1.21%)p79.12( 96.09%)d 2.22( 2.70%) -0.0000 0.0080 0.1028 0.0390 -0.0102 -0.5945 -0.0010 -0.0507 0.0148 0.7775 0.0035 0.0588 0.0152 -0.0730 -0.1340 143. (0.00418) RY*( 2) C 4 s( 0.10%)p99.99( 95.67%)d41.91( 4.23%) 0.0000 0.0014 0.0317 -0.0012 -0.0056 -0.7354 0.0065 -0.2725 -0.0055 -0.5844 0.0172 -0.1422 -0.0278 0.0887 -0.1148 144. (0.00361) RY*( 3) C 4 s( 0.02%)p99.99( 99.27%)d33.39( 0.71%) 0.0000 -0.0004 0.0146 -0.0001 0.0027 0.2451 0.0222 -0.9576 0.0027 0.1226 0.0282 0.0427 -0.0545 -0.0287 0.0264 145. (0.00101) RY*( 4) C 4 s( 96.47%)p 0.01( 1.41%)d 0.02( 2.12%) 0.0000 -0.0003 0.9822 0.0010 0.0065 0.0998 0.0025 0.0226 -0.0144 -0.0581 -0.0068 -0.0921 0.0961 -0.0242 -0.0535 146. (0.00053) RY*( 5) C 4 s( 0.53%)p 0.42( 0.22%)d99.99( 99.25%) -0.0000 -0.0005 0.0726 -0.0012 0.0075 0.0066 -0.0135 0.0436 0.0011 -0.0046 -0.4003 -0.0330 -0.8926 -0.1800 -0.0457 147. (0.00047) RY*( 6) C 4 s( 0.29%)p 1.17( 0.34%)d99.99( 99.38%) -0.0000 0.0000 0.0535 -0.0022 -0.0041 0.0052 -0.0172 0.0547 -0.0039 -0.0028 0.9046 0.1009 -0.4060 0.0216 -0.0095 148. (0.00012) RY*( 7) C 4 s( 0.45%)p 8.53( 3.79%)d99.99( 95.76%) 0.0000 -0.0052 0.0663 -0.0051 0.0143 -0.1729 0.0019 -0.0060 0.0041 -0.0883 0.0059 0.3378 0.0576 -0.5289 0.7486 149. (0.00007) RY*( 8) C 4 s( 35.22%)p 0.07( 2.37%)d 1.77( 62.41%) 150. (0.00005) RY*( 9) C 4 s( 8.91%)p 0.04( 0.38%)d10.18( 90.71%) 151. (0.00004) RY*(10) C 4 s( 56.83%)p 0.01( 0.60%)d 0.75( 42.58%) 152. (0.00706) RY*( 1) C 5 s( 2.08%)p46.00( 95.64%)d 1.10( 2.28%) 0.0000 0.0321 0.1320 -0.0482 -0.0090 0.4029 0.0163 -0.3168 0.0214 -0.8324 -0.0771 -0.0267 0.1214 0.0142 0.0348 153. (0.00442) RY*( 2) C 5 s( 0.17%)p99.99( 87.15%)d74.50( 12.68%) -0.0000 -0.0156 0.0345 -0.0165 0.0051 0.2347 0.0224 0.8618 -0.0007 -0.2706 0.1714 0.0979 -0.2470 -0.0714 -0.1474 154. (0.00211) RY*( 3) C 5 s( 0.15%)p 1.32( 0.20%)d99.99( 99.65%) -0.0000 -0.0002 0.0386 0.0048 -0.0144 0.0294 0.0034 0.0171 -0.0069 0.0240 -0.7516 -0.3488 -0.3765 0.0797 -0.4022 155. (0.00166) RY*( 4) C 5 s( 60.93%)p 0.03( 1.65%)d 0.61( 37.42%) -0.0000 0.0012 0.7792 -0.0476 -0.0085 -0.0196 0.0212 0.0782 0.0236 0.0944 0.0524 -0.2188 -0.1275 0.4091 0.3740 156. (0.00094) RY*( 5) C 5 s( 0.10%)p 0.86( 0.09%)d99.99( 99.81%) -0.0000 0.0000 0.0320 -0.0018 -0.0120 -0.0204 0.0022 0.0120 -0.0050 -0.0121 -0.4162 0.4478 -0.3091 -0.4126 0.5988 157. (0.00051) RY*( 6) C 5 s( 0.09%)p99.99( 99.39%)d 6.09( 0.53%) -0.0000 0.0003 -0.0179 0.0233 -0.0051 -0.8759 0.0010 0.0994 -0.0004 -0.4655 -0.0159 -0.0336 -0.0222 0.0583 0.0024 158. (0.00030) RY*( 7) C 5 s( 32.00%)p 0.20( 6.24%)d 1.93( 61.76%) 0.0000 0.0117 0.5401 0.1678 0.0014 -0.0920 0.0166 -0.2286 -0.0002 0.0379 0.1737 0.3793 -0.1684 -0.3676 -0.5292 159. (0.00022) RY*( 8) C 5 s( 7.69%)p 1.16( 8.95%)d10.85( 83.37%) 0.0000 -0.0204 0.2724 0.0473 0.0067 -0.0320 -0.0306 0.2897 -0.0199 0.0558 -0.3597 -0.0601 0.7818 -0.2979 -0.0269 160. (0.00009) RY*( 9) C 5 s( 82.03%)p 0.01( 0.67%)d 0.21( 17.30%) 161. (0.00002) RY*(10) C 5 s( 14.89%)p 0.01( 0.22%)d 5.70( 84.88%) 162. (0.00346) RY*( 1) C 6 s( 0.05%)p99.99( 92.34%)d99.99( 7.61%) -0.0000 -0.0118 -0.0033 0.0183 0.0064 0.2982 0.0219 0.8184 -0.0082 -0.4051 -0.1042 -0.0475 0.1500 0.1403 0.1442 163. (0.00273) RY*( 2) C 6 s( 0.50%)p99.99( 98.08%)d 2.81( 1.41%) -0.0000 -0.0117 0.0699 0.0023 -0.0146 0.3384 0.0069 -0.5143 0.0296 -0.7750 0.0258 -0.0415 -0.0672 0.0611 0.0593 164. (0.00095) RY*( 3) C 6 s( 0.01%)p 1.00( 88.50%)d 0.13( 11.49%) 0.0000 0.0001 0.0090 0.0041 0.0032 0.8338 -0.0006 -0.0912 0.0017 0.4260 -0.2658 -0.1145 -0.1295 0.0145 -0.1192 165. (0.00052) RY*( 4) C 6 s( 0.04%)p99.99( 7.03%)d99.99( 92.93%) 0.0000 0.0001 0.0190 0.0051 0.0070 0.2347 -0.0011 -0.0252 0.0035 0.1207 0.3592 0.5423 0.0904 -0.3043 0.6367 166. (0.00034) RY*( 5) C 6 s( 91.10%)p 0.01( 1.06%)d 0.09( 7.84%) 0.0000 0.0022 0.9496 0.0966 -0.0003 -0.0354 -0.0205 0.0772 -0.0045 0.0546 0.1171 -0.0941 -0.2270 0.0468 0.0453 167. (0.00005) RY*( 6) C 6 s( 31.96%)p 0.04( 1.32%)d 2.09( 66.72%) 168. (0.00006) RY*( 7) C 6 s( 15.52%)p 0.16( 2.55%)d 5.28( 81.93%) 169. (0.00003) RY*( 8) C 6 s( 25.99%)p 0.18( 4.72%)d 2.67( 69.30%) 170. (0.00003) RY*( 9) C 6 s( 5.34%)p 0.82( 4.40%)d16.92( 90.26%) 171. (0.00001) RY*(10) C 6 s( 29.54%)p 0.00( 0.11%)d 2.38( 70.35%) 172. (0.00497) RY*( 1) C 7 s( 0.66%)p99.99( 92.41%)d10.47( 6.93%) 0.0000 -0.0128 0.0752 0.0283 0.0144 0.4445 0.0016 0.0535 -0.0287 -0.8501 0.0063 0.1252 0.0329 -0.1403 -0.1810 173. (0.00319) RY*( 2) C 7 s( 0.00%)p 1.00( 98.99%)d 0.01( 1.01%) 0.0000 0.0001 0.0002 -0.0000 -0.0022 0.0515 -0.0402 0.9888 -0.0035 0.0889 0.0451 -0.0019 -0.0888 -0.0018 -0.0130 174. (0.00090) RY*( 3) C 7 s( 0.00%)p 1.00( 1.03%)d95.66( 98.96%) -0.0000 0.0000 0.0026 0.0018 -0.0113 0.0886 0.0010 -0.0078 -0.0057 0.0478 0.8725 0.1169 0.4381 0.1231 0.0875 175. (0.00045) RY*( 4) C 7 s( 0.06%)p99.99( 88.91%)d99.99( 11.03%) -0.0000 0.0004 0.0240 -0.0035 0.0050 0.8341 -0.0007 -0.0819 0.0031 0.4319 -0.0954 0.1714 -0.0764 -0.1404 0.2151 176. (0.00033) RY*( 5) C 7 s( 98.55%)p 0.00( 0.34%)d 0.01( 1.11%) -0.0000 0.0027 0.9914 0.0519 -0.0104 -0.0417 -0.0007 -0.0020 0.0186 0.0347 0.0030 -0.0658 -0.0165 0.0507 0.0623 177. (0.00010) RY*( 6) C 7 s( 0.01%)p 1.00( 1.05%)d93.85( 98.94%) 178. (0.00004) RY*( 7) C 7 s( 54.00%)p 0.01( 0.36%)d 0.85( 45.64%) 179. (0.00001) RY*( 8) C 7 s( 12.78%)p 0.34( 4.39%)d 6.48( 82.84%) 180. (0.00001) RY*( 9) C 7 s( 32.79%)p 0.13( 4.32%)d 1.92( 62.88%) 181. (0.00001) RY*(10) C 7 s( 1.18%)p 7.06( 8.33%)d76.65( 90.49%) 182. (0.00348) RY*( 1) C 8 s( 0.05%)p99.99( 92.40%)d99.99( 7.54%) -0.0000 -0.0121 0.0022 0.0195 0.0035 0.2184 -0.0210 -0.7503 -0.0115 -0.5593 0.0811 -0.0516 -0.2020 0.1304 0.0917 183. (0.00270) RY*( 2) C 8 s( 0.47%)p99.99( 98.11%)d 3.01( 1.42%) -0.0000 -0.0113 0.0677 0.0003 -0.0156 0.4013 -0.0100 0.6166 0.0278 -0.6624 -0.0358 -0.0394 0.0468 0.0612 0.0735 184. (0.00088) RY*( 3) C 8 s( 0.00%)p 1.00( 94.25%)d 0.06( 5.75%) 0.0000 0.0004 0.0043 0.0046 0.0066 0.8593 -0.0006 -0.0826 0.0034 0.4441 0.2072 0.0151 0.1134 0.0376 0.0065 185. (0.00053) RY*( 4) C 8 s( 0.04%)p34.45( 1.54%)d99.99( 98.41%) 0.0000 0.0000 0.0178 0.0114 -0.0076 0.1094 0.0014 -0.0133 -0.0040 0.0565 -0.4044 0.4630 -0.2758 -0.4269 0.5899 186. (0.00035) RY*( 5) C 8 s( 90.72%)p 0.01( 1.01%)d 0.09( 8.27%) 0.0000 0.0022 0.9474 0.0983 0.0018 -0.0388 0.0211 -0.0788 -0.0011 0.0440 -0.1117 -0.0914 0.2144 0.0611 0.1103 187. (0.00006) RY*( 6) C 8 s( 5.66%)p 0.23( 1.33%)d16.45( 93.02%) 188. (0.00004) RY*( 7) C 8 s( 70.95%)p 0.00( 0.25%)d 0.41( 28.80%) 189. (0.00004) RY*( 8) C 8 s( 3.68%)p 1.87( 6.89%)d24.32( 89.43%) 190. (0.00003) RY*( 9) C 8 s( 0.06%)p66.23( 4.22%)d99.99( 95.71%) 191. (0.00001) RY*(10) C 8 s( 28.41%)p 0.00( 0.11%)d 2.52( 71.48%) 192. (0.00089) RY*( 1) H 9 s(100.00%) -0.0012 1.0000 193. (0.00083) RY*( 1) H 10 s(100.00%) -0.0012 1.0000 194. (0.00089) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 195. (0.00251) RY*( 1) O 12 s( 20.18%)p 3.45( 69.69%)d 0.50( 10.13%) 0.0000 0.0111 0.4481 -0.0304 0.0045 0.2507 0.0117 0.0609 -0.0026 -0.7938 -0.0054 -0.0772 -0.0896 0.2151 0.2025 196. (0.00226) RY*( 2) O 12 s( 0.63%)p99.99( 96.19%)d 5.04( 3.18%) -0.0000 0.0014 0.0794 0.0014 -0.0010 0.9136 0.0020 -0.0975 -0.0020 0.3430 0.0194 -0.1028 0.0131 0.1145 -0.0871 197. (0.00055) RY*( 3) O 12 s( 9.23%)p 8.15( 75.20%)d 1.69( 15.57%) -0.0000 0.0033 0.2981 0.0581 0.0027 -0.1478 -0.0006 -0.8511 -0.0046 0.0759 0.1613 0.0482 -0.3491 0.0224 -0.0703 198. (0.00026) RY*( 4) O 12 s( 0.01%)p 2.89( 0.03%)d99.99( 99.96%) 0.0000 0.0000 0.0068 0.0074 0.0033 -0.0120 -0.0006 -0.0090 0.0015 -0.0076 0.8707 0.1424 0.4392 0.1232 0.1145 199. (0.00019) RY*( 5) O 12 s( 69.54%)p 0.28( 19.60%)d 0.16( 10.86%) -0.0000 -0.0037 0.7873 0.2746 0.0018 -0.1708 0.0053 0.2081 -0.0001 0.3514 -0.1496 0.0226 0.2892 -0.0455 0.0060 200. (0.00008) RY*( 6) O 12 s( 38.12%)p 0.50( 19.05%)d 1.12( 42.84%) 201. (0.00005) RY*( 7) O 12 s( 49.12%)p 0.18( 8.77%)d 0.86( 42.11%) 202. (0.00002) RY*( 8) O 12 s( 5.63%)p 0.24( 1.37%)d16.52( 93.00%) 203. (0.00002) RY*( 9) O 12 s( 1.24%)p 4.61( 5.72%)d74.95( 93.04%) 204. (0.00003) RY*(10) O 12 s( 6.33%)p 0.73( 4.63%)d14.08( 89.04%) 205. (0.00236) RY*( 1) C 13 s( 20.74%)p 2.44( 50.67%)d 1.38( 28.59%) -0.0000 0.0060 0.4515 -0.0595 -0.0249 0.1267 -0.0277 0.6975 0.0382 -0.0361 0.1721 -0.1468 -0.3281 0.3009 0.1911 206. (0.00169) RY*( 2) C 13 s( 0.53%)p99.99( 85.82%)d25.70( 13.65%) 0.0000 -0.0234 -0.0188 0.0664 0.0083 -0.4608 0.0431 0.0167 0.0067 0.8022 -0.1225 0.0247 -0.3211 -0.0494 0.1238 207. (0.00149) RY*( 3) C 13 s( 0.12%)p76.16( 8.87%)d99.99( 91.01%) 0.0000 -0.0076 -0.0145 0.0299 -0.0151 -0.1553 0.0170 -0.0307 -0.0102 0.2511 0.7140 -0.1818 0.4012 0.3330 -0.3089 208. (0.00039) RY*( 4) C 13 s( 8.48%)p 3.18( 26.98%)d 7.61( 64.54%) -0.0000 -0.0004 0.2821 0.0723 -0.0071 0.1425 -0.0183 0.4170 0.0087 0.2742 -0.2737 0.2417 0.5520 -0.3314 -0.3124 209. (0.00029) RY*( 5) C 13 s( 0.76%)p99.99( 92.76%)d 8.59( 6.49%) -0.0000 0.0014 0.0867 0.0057 0.0014 -0.8332 -0.0071 0.2009 0.0047 -0.4392 0.0214 0.1465 0.1537 -0.1177 0.0738 210. (0.00003) RY*( 6) C 13 s( 14.90%)p 0.31( 4.66%)d 5.40( 80.44%) 211. (0.00000) RY*( 7) C 13 s( 5.28%)p 0.74( 3.91%)d17.20( 90.81%) 212. (0.00000) RY*( 8) C 13 s( 50.38%)p 0.46( 23.22%)d 0.52( 26.39%) 213. (0.00000) RY*( 9) C 13 s( 1.31%)p 2.06( 2.70%)d73.21( 95.99%) 214. (0.00000) RY*(10) C 13 s( 97.43%)p 0.01( 0.96%)d 0.02( 1.61%) 215. (0.00058) RY*( 1) H 14 s(100.00%) -0.0009 1.0000 216. (0.00190) RY*( 1) H 15 s(100.00%) -0.0048 1.0000 217. (0.00191) RY*( 1) H 16 s(100.00%) -0.0048 1.0000 218. (0.00785) RY*( 1) C 17 s( 0.20%)p99.99( 95.31%)d21.94( 4.48%) -0.0000 0.0053 0.0442 -0.0078 0.0121 0.2722 -0.0002 0.0959 -0.0246 -0.9322 -0.0028 0.1631 0.0168 0.0498 -0.1244 219. (0.00468) RY*( 2) C 17 s( 0.01%)p 1.00( 98.28%)d 0.02( 1.71%) -0.0000 -0.0006 0.0096 0.0010 -0.0013 0.0946 -0.0039 0.9786 -0.0006 0.1273 0.0053 -0.0095 -0.1288 0.0032 -0.0187 220. (0.00309) RY*( 3) C 17 s( 1.00%)p95.91( 95.61%)d 3.40( 3.39%) 0.0000 0.0022 0.0998 -0.0004 0.0123 -0.9356 0.0007 0.1238 0.0128 -0.2553 -0.0151 0.1187 -0.0203 -0.0600 0.1249 221. (0.00123) RY*( 4) C 17 s( 97.94%)p 0.01( 1.42%)d 0.01( 0.64%) 0.0000 0.0009 0.9895 0.0182 -0.0099 0.0796 -0.0025 -0.0290 0.0101 0.0825 -0.0292 0.0535 -0.0054 0.0387 -0.0336 222. (0.00064) RY*( 5) C 17 s( 0.13%)p 0.93( 0.12%)d99.99( 99.76%) -0.0000 0.0002 0.0348 -0.0068 -0.0020 0.0044 0.0102 0.0322 -0.0000 0.0023 0.9472 0.0356 0.2798 -0.1397 0.0371 223. (0.00049) RY*( 6) C 17 s( 0.06%)p54.84( 3.38%)d99.99( 96.55%) 0.0000 0.0002 0.0182 -0.0169 0.0197 -0.1757 -0.0001 0.0180 0.0093 -0.0468 0.0689 -0.6159 0.1152 0.3689 -0.6573 224. (0.00015) RY*( 7) C 17 s( 0.01%)p 1.00( 1.61%)d61.13( 98.38%) 0.0000 -0.0002 -0.0034 0.0074 0.0017 -0.0151 0.0144 -0.1244 0.0015 -0.0138 0.2857 0.0116 -0.9381 -0.0079 -0.1483 225. (0.00006) RY*( 8) C 17 s( 99.95%)p 0.00( 0.01%)d 0.00( 0.04%) 226. (0.00006) RY*( 9) C 17 s( 0.20%)p 1.44( 0.28%)d99.99( 99.52%) 227. (0.00006) RY*(10) C 17 s( 0.52%)p 7.85( 4.09%)d99.99( 95.39%) 228. (0.00671) RY*( 1) C 18 s( 1.66%)p55.63( 92.47%)d 3.53( 5.87%) -0.0000 -0.0385 0.1230 0.0045 0.0325 0.5449 -0.0017 -0.0856 0.0399 0.7860 0.0225 0.1871 0.0559 -0.0395 0.1359 229. (0.00335) RY*( 2) C 18 s( 2.41%)p40.33( 97.39%)d 0.08( 0.19%) 0.0000 0.0082 0.1544 0.0152 -0.0259 0.7962 0.0018 -0.0686 0.0348 -0.5774 -0.0332 -0.0158 -0.0237 0.0052 0.0002 230. (0.00173) RY*( 3) C 18 s( 48.45%)p 0.95( 45.91%)d 0.12( 5.64%) -0.0000 0.0065 0.6933 0.0618 0.0131 -0.2046 0.0084 -0.6451 0.0102 -0.0279 0.1013 -0.1207 0.1756 0.0136 0.0233 231. (0.00096) RY*( 4) C 18 s( 38.41%)p 1.32( 50.89%)d 0.28( 10.70%) 0.0000 0.0089 0.6196 0.0079 0.0135 -0.0514 -0.0177 0.7111 0.0075 0.0078 0.1426 -0.1319 -0.0822 -0.1634 0.1892 232. (0.00063) RY*( 5) C 18 s( 0.60%)p 3.05( 1.82%)d99.99( 97.58%) -0.0000 0.0015 0.0760 -0.0137 0.0023 -0.0170 0.0079 0.1333 0.0003 0.0078 -0.8020 -0.0969 0.5500 0.0972 0.1063 233. (0.00031) RY*( 6) C 18 s( 7.48%)p 0.27( 2.05%)d12.09( 90.47%) 0.0000 0.0031 0.2729 -0.0184 -0.0067 -0.0126 -0.0001 0.1321 0.0217 0.0489 -0.1614 0.3983 -0.1544 0.3587 -0.7533 234. (0.00017) RY*( 7) C 18 s( 1.05%)p 3.00( 3.16%)d90.81( 95.78%) -0.0000 0.0001 0.0904 0.0488 0.0082 -0.0377 0.0157 -0.1635 -0.0014 0.0564 -0.5419 -0.1048 -0.7715 -0.2035 0.1290 235. (0.00010) RY*( 8) C 18 s( 11.91%)p 0.45( 5.42%)d 6.94( 82.67%) 236. (0.00004) RY*( 9) C 18 s( 30.80%)p 0.02( 0.53%)d 2.23( 68.68%) 237. (0.00002) RY*(10) C 18 s( 57.31%)p 0.01( 0.43%)d 0.74( 42.26%) 238. (0.00577) RY*( 1) C 19 s( 0.02%)p99.99( 93.63%)d99.99( 6.34%) 0.0000 -0.0079 0.0119 -0.0062 -0.0301 -0.9663 -0.0018 -0.0376 0.0040 0.0134 -0.0231 0.0952 -0.0050 -0.1392 0.1855 239. (0.00322) RY*( 2) C 19 s( 2.36%)p40.43( 95.34%)d 0.98( 2.30%) -0.0000 -0.0116 0.1513 0.0236 -0.0016 0.0194 0.0016 -0.0192 -0.0337 0.9755 -0.0037 -0.1333 -0.0237 -0.0404 0.0550 240. (0.00080) RY*( 3) C 19 s( 11.92%)p 5.84( 69.60%)d 1.55( 18.48%) -0.0000 0.0015 0.3429 0.0403 0.0081 0.0121 -0.0116 -0.8307 0.0015 -0.0746 -0.0452 -0.1212 0.4076 0.0370 -0.0238 241. (0.00064) RY*( 4) C 19 s( 58.96%)p 0.03( 1.96%)d 0.66( 39.09%) -0.0000 0.0039 0.7651 0.0649 0.0166 -0.0207 0.0074 0.0467 0.0042 -0.1289 -0.0890 -0.0251 -0.6057 0.0406 -0.1175 242. (0.00055) RY*( 5) C 19 s( 24.77%)p 1.10( 27.22%)d 1.94( 48.01%) -0.0000 0.0024 0.4967 0.0312 0.0111 -0.0254 -0.0031 0.5181 0.0017 -0.0552 0.2515 -0.0298 0.6441 0.0198 0.0267 243. (0.00010) RY*( 6) C 19 s( 0.92%)p 2.31( 2.14%)d99.99( 96.94%) 244. (0.00005) RY*( 7) C 19 s( 60.63%)p 0.01( 0.70%)d 0.64( 38.66%) 245. (0.00005) RY*( 8) C 19 s( 1.68%)p 2.10( 3.54%)d56.31( 94.78%) 246. (0.00002) RY*( 9) C 19 s( 38.19%)p 0.03( 1.06%)d 1.59( 60.76%) 247. (0.00002) RY*(10) C 19 s( 0.57%)p 8.61( 4.94%)d99.99( 94.48%) 248. (0.00491) RY*( 1) C 20 s( 0.34%)p99.99( 92.15%)d22.09( 7.51%) -0.0000 -0.0130 0.0550 0.0146 -0.0132 -0.3507 -0.0019 -0.0680 0.0286 0.8904 0.0040 0.1900 0.0257 0.0713 -0.1824 249. (0.00279) RY*( 2) C 20 s( 0.23%)p99.99( 98.37%)d 6.20( 1.40%) -0.0000 -0.0009 0.0469 0.0075 -0.0363 0.9204 -0.0027 0.0510 -0.0169 0.3638 -0.0190 0.0826 -0.0012 -0.0436 0.0702 250. (0.00064) RY*( 3) C 20 s( 0.06%)p58.03( 3.73%)d99.99( 96.20%) 0.0000 -0.0001 0.0247 0.0056 0.0014 -0.0261 -0.0082 0.1910 -0.0007 0.0093 -0.8749 -0.0147 -0.4284 0.1115 -0.0191 251. (0.00049) RY*( 4) C 20 s( 0.07%)p99.99( 86.85%)d99.99( 13.08%) 0.0000 0.0002 0.0268 -0.0018 0.0009 0.0676 -0.0087 -0.9283 -0.0011 -0.0456 -0.2942 -0.0356 0.1991 0.0571 0.0080 252. (0.00026) RY*( 5) C 20 s( 97.16%)p 0.00( 0.28%)d 0.03( 2.55%) 0.0000 0.0025 0.9827 0.0765 0.0093 -0.0377 0.0015 0.0142 -0.0178 -0.0281 0.0334 -0.1205 -0.0172 -0.0597 0.0779 253. (0.00011) RY*( 6) C 20 s( 0.09%)p16.48( 1.46%)d99.99( 98.45%) 0.0000 0.0010 0.0133 0.0266 0.0241 -0.1083 0.0015 -0.0122 0.0103 -0.0452 -0.0915 0.7012 0.0412 -0.3711 0.5873 254. (0.00005) RY*( 7) C 20 s( 52.95%)p 0.00( 0.18%)d 0.89( 46.87%) 255. (0.00001) RY*( 8) C 20 s( 4.04%)p 1.53( 6.16%)d22.21( 89.79%) 256. (0.00001) RY*( 9) C 20 s( 44.88%)p 0.03( 1.51%)d 1.19( 53.60%) 257. (0.00000) RY*(10) C 20 s( 0.21%)p45.61( 9.43%)d99.99( 90.36%) 258. (0.00466) RY*( 1) C 21 s( 0.28%)p99.99( 92.01%)d27.11( 7.70%) -0.0000 -0.0134 0.0505 0.0105 0.0193 0.5978 0.0004 0.0166 0.0254 0.7493 0.0118 -0.2669 -0.0168 0.0018 -0.0732 259. (0.00294) RY*( 2) C 21 s( 0.22%)p99.99( 98.33%)d 6.77( 1.46%) -0.0000 -0.0006 0.0461 0.0046 0.0315 -0.7731 0.0034 -0.0833 -0.0251 0.6140 -0.0080 -0.0318 -0.0072 -0.0595 0.0994 260. (0.00063) RY*( 3) C 21 s( 0.08%)p99.99( 11.10%)d99.99( 88.82%) 0.0000 0.0000 0.0274 0.0079 0.0001 -0.0256 -0.0066 0.3320 -0.0006 0.0106 0.6692 0.0796 -0.6447 -0.1282 -0.0436 261. (0.00052) RY*( 4) C 21 s( 0.27%)p99.99( 80.37%)d70.62( 19.36%) 0.0000 0.0001 0.0514 0.0100 -0.0019 -0.0656 0.0101 0.8934 -0.0002 0.0335 -0.4349 -0.0089 -0.0007 0.0652 0.0089 262. (0.00028) RY*( 5) C 21 s( 96.95%)p 0.01( 0.59%)d 0.03( 2.46%) 0.0000 0.0017 0.9777 0.1171 -0.0142 0.0375 -0.0007 -0.0496 -0.0127 -0.0407 0.0037 0.1307 0.0336 -0.0176 0.0777 263. (0.00010) RY*( 6) C 21 s( 0.48%)p 2.99( 1.44%)d99.99( 98.08%) -0.0000 -0.0004 0.0542 -0.0433 0.0200 -0.0941 0.0022 -0.0071 -0.0170 0.0694 0.0647 0.2192 0.0520 0.5058 -0.8185 264. (0.00005) RY*( 7) C 21 s( 55.10%)p 0.01( 0.36%)d 0.81( 44.54%) 265. (0.00001) RY*( 8) C 21 s( 6.25%)p 1.22( 7.63%)d13.78( 86.13%) 266. (0.00001) RY*( 9) C 21 s( 40.38%)p 0.00( 0.03%)d 1.48( 59.59%) 267. (0.00000) RY*(10) C 21 s( 0.02%)p99.99( 8.27%)d99.99( 91.71%) 268. (0.00487) RY*( 1) C 22 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) -0.0000 0.0127 -0.0009 -0.0038 -0.0288 -0.9579 -0.0027 -0.0613 0.0105 0.0893 0.0266 -0.0783 0.0025 0.1449 -0.2044 269. (0.00248) RY*( 2) C 22 s( 0.67%)p99.99( 96.96%)d 3.52( 2.37%) -0.0000 -0.0106 0.0788 0.0202 -0.0057 0.0982 0.0010 -0.0441 -0.0274 0.9784 -0.0035 0.1384 -0.0032 0.0131 -0.0658 270. (0.00066) RY*( 3) C 22 s( 1.20%)p18.13( 21.78%)d64.08( 77.01%) -0.0000 0.0008 0.1087 0.0142 -0.0018 0.0220 0.0079 -0.4640 0.0019 -0.0452 -0.0211 0.0521 -0.8732 -0.0455 -0.0499 271. (0.00061) RY*( 4) C 22 s( 0.05%)p99.99( 72.28%)d99.99( 27.67%) 0.0000 0.0004 0.0217 0.0013 0.0003 0.0473 -0.0055 -0.8483 -0.0005 -0.0311 0.2662 -0.0521 0.4460 -0.0415 0.0497 272. (0.00048) RY*( 5) C 22 s( 91.16%)p 0.02( 1.76%)d 0.08( 7.08%) -0.0000 0.0044 0.9496 0.0995 -0.0149 0.0198 -0.0019 0.0664 0.0153 -0.1111 0.0083 0.1504 0.1076 0.0492 -0.1847 273. (0.00011) RY*( 6) C 22 s( 5.40%)p 0.34( 1.85%)d17.16( 92.75%) -0.0000 0.0006 0.2153 0.0877 -0.0046 -0.0106 -0.0007 0.0330 -0.0222 0.1295 -0.0699 -0.8934 -0.0512 -0.2279 0.2643 274. (0.00005) RY*( 7) C 22 s( 57.36%)p 0.01( 0.60%)d 0.73( 42.04%) 275. (0.00003) RY*( 8) C 22 s( 5.77%)p 1.07( 6.17%)d15.27( 88.07%) 276. (0.00001) RY*( 9) C 22 s( 38.25%)p 0.00( 0.06%)d 1.61( 61.69%) 277. (0.00001) RY*(10) C 22 s( 0.16%)p35.18( 5.64%)d99.99( 94.19%) 278. (0.00098) RY*( 1) H 23 s(100.00%) -0.0016 1.0000 279. (0.00091) RY*( 1) H 24 s(100.00%) -0.0015 1.0000 280. (0.00092) RY*( 1) H 25 s(100.00%) -0.0015 1.0000 281. (0.00150) RY*( 1) H 26 s(100.00%) -0.0025 1.0000 282. (0.00431) RY*( 1) P 27 s( 13.75%)p 2.72( 37.45%)d 3.55( 48.80%) -0.0000 -0.0000 0.0058 0.3706 0.0130 -0.0000 -0.0058 -0.1570 -0.0000 0.0461 0.0695 -0.0000 0.0185 0.5852 0.2392 -0.2412 0.5677 0.1239 0.1870 283. (0.00377) RY*( 2) P 27 s( 4.08%)p 8.02( 32.69%)d15.51( 63.23%) 0.0000 -0.0000 0.0053 0.2013 0.0145 0.0000 -0.0322 -0.4569 0.0000 -0.0258 0.3376 -0.0000 0.0252 0.0431 -0.7423 0.0955 -0.0880 0.0950 0.2355 284. (0.00248) RY*( 3) P 27 s( 0.62%)p39.93( 24.73%)d99.99( 74.65%) 0.0000 -0.0000 -0.0011 0.0767 0.0177 -0.0000 0.0073 0.2337 0.0000 -0.0293 -0.1209 -0.0000 0.0318 0.4197 -0.2185 -0.4044 -0.3675 -0.6288 0.0693 285. (0.00182) RY*( 4) P 27 s( 33.96%)p 1.79( 60.69%)d 0.16( 5.35%) 0.0000 -0.0000 0.0049 0.5827 -0.0025 -0.0000 -0.0004 0.5716 0.0000 -0.0260 0.4958 -0.0000 0.0248 -0.1818 -0.0221 -0.0281 -0.0561 0.1063 -0.1944 286. (0.00124) RY*( 5) P 27 s( 1.68%)p31.60( 53.03%)d26.98( 45.29%) -0.0000 0.0000 0.0019 0.1292 0.0086 0.0000 -0.0210 0.3309 -0.0000 0.0057 -0.6283 0.0000 -0.0191 0.1590 -0.4907 0.1343 0.1987 0.3052 -0.2478 287. (0.00109) RY*( 6) P 27 s( 33.26%)p 0.66( 22.05%)d 1.34( 44.69%) -0.0000 -0.0000 0.0081 0.5765 -0.0134 0.0000 -0.0246 -0.2251 0.0000 -0.0148 -0.3335 0.0000 0.0027 -0.2404 0.1530 0.4439 0.0453 -0.4641 0.0947 288. (0.00091) RY*( 7) P 27 s( 9.75%)p 2.44( 23.81%)d 6.81( 66.44%) 0.0000 0.0000 0.0122 0.3119 0.0096 -0.0000 0.0540 -0.1605 -0.0000 0.0675 -0.3342 -0.0000 -0.0060 -0.3051 0.1142 -0.5524 -0.3530 0.3877 0.2670 289. (0.00063) RY*( 8) P 27 s( 0.77%)p25.14( 19.32%)d99.99( 79.91%) 0.0000 -0.0000 0.0041 0.0873 0.0062 -0.0000 0.0811 -0.4024 0.0000 -0.0295 0.0207 -0.0000 0.0624 -0.1396 -0.0603 -0.3562 0.1416 -0.1503 -0.7912 290. (0.00029) RY*( 9) P 27 s( 2.92%)p 9.82( 28.65%)d23.45( 68.43%) -0.0000 0.0000 -0.0108 0.1458 -0.0884 0.0000 -0.0013 -0.1885 -0.0000 0.0520 0.0136 0.0000 0.0032 0.4981 0.2390 0.3333 -0.5852 0.2838 -0.3051 291. (0.00000) RY*(10) P 27 s( 99.12%)p 0.00( 0.09%)d 0.01( 0.79%) 292. (0.00438) RY*( 1) C 28 s( 1.91%)p46.40( 88.62%)d 4.96( 9.47%) -0.0000 -0.0141 0.1373 -0.0078 -0.0062 -0.0065 0.0482 0.9395 -0.0067 -0.0334 -0.1536 -0.0469 0.0714 -0.2125 -0.1364 293. (0.00245) RY*( 2) C 28 s( 15.90%)p 4.65( 73.89%)d 0.64( 10.20%) -0.0000 0.0025 0.3967 0.0411 -0.0077 -0.8514 0.0050 -0.0644 -0.0068 -0.0987 0.0784 0.0494 0.0993 0.1408 -0.2525 294. (0.00211) RY*( 3) C 28 s( 1.15%)p82.88( 95.20%)d 3.18( 3.65%) -0.0000 0.0010 0.1055 0.0191 -0.0101 0.1669 0.0098 -0.0272 0.0357 -0.9602 0.0519 -0.0628 -0.1601 0.0461 -0.0456 295. (0.00121) RY*( 4) C 28 s( 71.42%)p 0.23( 16.34%)d 0.17( 12.24%) -0.0000 0.0066 0.8433 0.0548 -0.0127 0.3679 0.0094 -0.1160 -0.0087 0.1194 0.0250 -0.1497 0.2697 0.0032 0.1631 296. (0.00027) RY*( 5) C 28 s( 6.34%)p 0.69( 4.40%)d14.08( 89.26%) -0.0000 0.0006 0.2510 0.0205 -0.0103 -0.0035 0.0068 0.1125 0.0062 0.1764 0.3684 0.0928 -0.8589 -0.0081 0.1022 297. (0.00027) RY*( 6) C 28 s( 2.59%)p 2.82( 7.30%)d34.80( 90.11%) -0.0000 0.0003 0.1518 -0.0533 -0.0142 0.2409 0.0061 -0.1051 0.0024 0.0609 -0.4371 0.5654 -0.1567 0.1371 -0.5892 298. (0.00019) RY*( 7) C 28 s( 0.28%)p 7.66( 2.15%)d99.99( 97.57%) -0.0000 -0.0005 0.0157 0.0506 -0.0040 -0.0402 0.0010 0.0820 0.0189 -0.1131 0.2566 0.7989 0.2428 -0.1669 0.4299 299. (0.00009) RY*( 8) C 28 s( 0.38%)p18.92( 7.21%)d99.99( 92.41%) 300. (0.00010) RY*( 9) C 28 s( 4.92%)p 0.93( 4.57%)d18.40( 90.51%) 301. (0.00001) RY*(10) C 28 s( 95.05%)p 0.01( 0.58%)d 0.05( 4.38%) 302. (0.00444) RY*( 1) C 29 s( 1.12%)p81.75( 91.48%)d 6.61( 7.40%) 0.0000 -0.0130 0.1050 0.0027 0.0187 0.6414 -0.0043 -0.0664 0.0253 0.7057 0.0894 -0.0546 0.1024 0.0668 -0.2192 303. (0.00247) RY*( 2) C 29 s( 14.02%)p 5.44( 76.30%)d 0.69( 9.68%) -0.0000 0.0034 0.3738 0.0210 0.0093 0.0612 0.0026 0.8709 -0.0100 -0.0255 0.1537 -0.0481 -0.1244 0.2155 0.0945 304. (0.00115) RY*( 3) C 29 s( 0.05%)p99.99( 81.80%)d99.99( 18.16%) -0.0000 0.0141 -0.0089 0.0131 -0.0036 0.6536 0.0124 -0.1514 0.0010 -0.6064 0.3128 0.1168 -0.2630 0.0267 -0.0158 305. (0.00060) RY*( 4) C 29 s( 79.59%)p 0.21( 16.75%)d 0.05( 3.66%) -0.0000 0.0007 0.8916 0.0297 0.0070 -0.1388 0.0084 -0.3847 -0.0095 0.0002 0.0989 0.0293 -0.0389 -0.0967 0.1230 306. (0.00024) RY*( 5) C 29 s( 1.17%)p 0.33( 0.39%)d83.80( 98.44%) -0.0000 0.0005 0.1065 0.0203 -0.0015 0.0266 -0.0015 -0.0549 -0.0026 -0.0128 -0.6497 0.0125 -0.5909 0.3036 -0.3476 307. (0.00011) RY*( 6) C 29 s( 7.51%)p 2.47( 18.58%)d 9.84( 73.91%) 0.0000 0.0090 0.1613 0.2214 -0.0166 0.3088 -0.0026 0.1514 0.0083 -0.2592 -0.6000 -0.0066 0.5360 -0.3024 0.0175 308. (0.00008) RY*( 7) C 29 s( 0.43%)p12.98( 5.62%)d99.99( 93.95%) 309. (0.00001) RY*( 8) C 29 s( 94.94%)p 0.01( 1.12%)d 0.04( 3.95%) 310. (0.00001) RY*( 9) C 29 s( 0.10%)p 3.45( 0.34%)d99.99( 99.56%) 311. (0.00002) RY*(10) C 29 s( 1.10%)p 7.11( 7.81%)d83.04( 91.10%) 312. (0.00409) RY*( 1) C 30 s( 3.43%)p25.93( 88.89%)d 2.24( 7.68%) 0.0000 -0.0163 0.1843 0.0069 -0.0291 -0.8099 0.0051 0.1295 0.0187 0.4636 0.1509 0.1755 -0.1017 0.0291 -0.1098 313. (0.00139) RY*( 2) C 30 s( 1.29%)p55.60( 71.61%)d21.04( 27.10%) -0.0000 0.0152 0.1113 0.0160 -0.0042 -0.3884 -0.0091 -0.4755 -0.0070 -0.5822 0.2373 -0.0210 0.4294 0.1703 -0.0299 314. (0.00099) RY*( 3) C 30 s( 0.12%)p99.99( 93.11%)d56.85( 6.77%) -0.0000 -0.0015 0.0345 -0.0002 0.0060 -0.1813 -0.0141 0.7763 0.0118 -0.5433 0.0716 -0.1366 -0.0362 -0.1715 -0.1150 315. (0.00039) RY*( 4) C 30 s( 86.80%)p 0.05( 4.45%)d 0.10( 8.75%) -0.0000 -0.0004 0.9286 0.0753 0.0020 0.1776 -0.0085 0.0780 -0.0122 0.0812 -0.1349 -0.1136 0.1936 -0.0043 0.1377 316. (0.00025) RY*( 5) C 30 s( 0.07%)p19.31( 1.30%)d99.99( 98.63%) -0.0000 -0.0003 0.0255 0.0047 0.0010 0.0282 -0.0010 -0.0802 -0.0003 0.0759 0.6845 -0.4770 -0.2618 -0.1946 0.4288 317. (0.00010) RY*( 6) C 30 s( 0.09%)p63.10( 5.40%)d99.99( 94.51%) 318. (0.00005) RY*( 7) C 30 s( 15.17%)p 1.42( 21.55%)d 4.17( 63.28%) 319. (0.00002) RY*( 8) C 30 s( 6.09%)p 1.31( 8.00%)d14.10( 85.91%) 320. (0.00001) RY*( 9) C 30 s( 0.62%)p 3.75( 2.32%)d99.99( 97.07%) 321. (0.00000) RY*(10) C 30 s( 86.38%)p 0.04( 3.55%)d 0.12( 10.07%) 322. (0.00372) RY*( 1) C 31 s( 3.22%)p27.36( 88.18%)d 2.67( 8.59%) 0.0000 -0.0158 0.1787 0.0058 0.0094 0.2984 0.0340 0.8897 -0.0001 0.0082 0.1260 0.0226 0.0440 0.2534 0.0585 323. (0.00133) RY*( 2) C 31 s( 1.47%)p47.36( 69.59%)d19.69( 28.94%) -0.0000 0.0149 0.1189 0.0180 0.0112 0.7683 -0.0052 -0.2785 0.0023 0.1670 -0.0520 0.1901 -0.0509 0.1143 -0.4846 324. (0.00092) RY*( 3) C 31 s( 0.00%)p 1.00( 92.51%)d 0.08( 7.49%) 0.0000 0.0001 0.0010 0.0007 -0.0035 0.1836 0.0010 -0.0523 0.0186 -0.9425 0.0142 0.2553 0.0020 -0.0519 0.0827 325. (0.00035) RY*( 4) C 31 s( 88.22%)p 0.05( 4.28%)d 0.09( 7.50%) -0.0000 -0.0006 0.9354 0.0847 0.0082 -0.2007 -0.0111 -0.0337 0.0019 -0.0346 -0.1511 0.0069 -0.0585 -0.1972 -0.0992 326. (0.00024) RY*( 5) C 31 s( 0.01%)p 1.00( 1.63%)d60.50( 98.37%) -0.0000 0.0001 0.0074 0.0010 0.0000 -0.0241 -0.0000 0.0044 0.0003 0.1251 -0.1405 0.4329 0.8688 -0.1312 0.0669 327. (0.00010) RY*( 6) C 31 s( 0.01%)p99.99( 5.93%)d99.99( 94.05%) 328. (0.00005) RY*( 7) C 31 s( 14.24%)p 1.63( 23.26%)d 4.39( 62.50%) 329. (0.00002) RY*( 8) C 31 s( 3.28%)p 1.57( 5.15%)d27.94( 91.57%) 330. (0.00001) RY*( 9) C 31 s( 2.80%)p 2.06( 5.78%)d32.63( 91.42%) 331. (0.00000) RY*(10) C 31 s( 86.80%)p 0.04( 3.86%)d 0.11( 9.34%) 332. (0.00405) RY*( 1) C 32 s( 3.24%)p27.44( 88.85%)d 2.44( 7.91%) 0.0000 -0.0163 0.1791 0.0063 -0.0201 -0.5784 0.0031 0.0582 -0.0285 -0.7412 0.0982 -0.0609 0.1256 0.0617 -0.2148 333. (0.00139) RY*( 2) C 32 s( 1.03%)p69.66( 71.57%)d26.67( 27.40%) -0.0000 0.0151 0.0988 0.0168 -0.0070 -0.5681 -0.0076 -0.4598 0.0064 0.4259 0.3757 0.0427 -0.2910 0.2051 0.0654 334. (0.00097) RY*( 3) C 32 s( 0.12%)p99.99( 92.96%)d58.95( 6.92%) -0.0000 -0.0007 0.0342 -0.0009 0.0088 -0.3843 -0.0156 0.8036 -0.0069 0.3685 0.0911 0.1077 0.0022 -0.2182 -0.0407 335. (0.00039) RY*( 4) C 32 s( 87.34%)p 0.05( 4.27%)d 0.10( 8.40%) -0.0000 -0.0003 0.9319 0.0701 -0.0033 0.1934 -0.0067 0.0683 0.0128 -0.0198 -0.0268 0.0025 -0.2003 -0.0269 0.2058 336. (0.00025) RY*( 5) C 32 s( 0.01%)p 1.00( 1.18%)d83.44( 98.81%) -0.0000 -0.0003 0.0094 0.0028 0.0012 0.0462 -0.0006 -0.0861 0.0008 -0.0478 0.5489 -0.0113 0.5584 -0.3430 0.5072 337. (0.00010) RY*( 6) C 32 s( 0.01%)p 1.00( 5.80%)d16.24( 94.19%) 338. (0.00005) RY*( 7) C 32 s( 16.02%)p 1.33( 21.28%)d 3.91( 62.70%) 339. (0.00001) RY*( 8) C 32 s( 6.75%)p 1.50( 10.10%)d12.31( 83.15%) 340. (0.00000) RY*( 9) C 32 s( 85.02%)p 0.04( 3.60%)d 0.13( 11.38%) 341. (0.00001) RY*(10) C 32 s( 0.53%)p 1.03( 0.54%)d99.99( 98.93%) 342. (0.00430) RY*( 1) C 33 s( 0.98%)p93.05( 91.49%)d 7.66( 7.53%) 0.0000 -0.0140 0.0981 0.0030 0.0277 0.8403 -0.0061 -0.1762 -0.0158 -0.4203 0.1398 0.1792 -0.0914 0.0269 -0.1206 343. (0.00212) RY*( 2) C 33 s( 5.23%)p15.56( 81.39%)d 2.56( 13.38%) -0.0000 0.0054 0.2271 0.0270 0.0043 0.2053 0.0033 0.8724 0.0062 0.1026 0.1423 0.0470 0.2760 0.1810 0.0493 344. (0.00104) RY*( 3) C 33 s( 0.06%)p99.99( 84.27%)d99.99( 15.67%) 0.0000 0.0143 0.0185 0.0057 -0.0030 0.3412 0.0116 -0.2883 -0.0033 0.8019 0.1721 -0.0960 0.3044 -0.0077 -0.1587 345. (0.00051) RY*( 4) C 33 s( 90.15%)p 0.08( 6.78%)d 0.03( 3.07%) -0.0000 0.0006 0.9482 0.0500 0.0020 -0.1431 0.0094 -0.2111 0.0118 -0.0497 0.0476 -0.1262 0.0169 -0.0471 0.1000 346. (0.00024) RY*( 5) C 33 s( 1.49%)p 0.17( 0.25%)d65.80( 98.26%) -0.0000 0.0001 0.1188 0.0285 -0.0017 0.0110 -0.0015 -0.0462 0.0034 0.0140 -0.7775 0.3910 0.3020 0.1844 -0.3162 347. (0.00010) RY*( 6) C 33 s( 0.53%)p 9.83( 5.23%)d99.99( 94.24%) -0.0000 -0.0026 0.0007 0.0729 -0.0006 0.0215 -0.0228 0.1677 0.0129 -0.1518 -0.0920 -0.4144 0.1523 -0.6610 -0.5496 348. (0.00008) RY*( 7) C 33 s( 6.93%)p 3.07( 21.29%)d10.35( 71.77%) 349. (0.00002) RY*( 8) C 33 s( 4.06%)p 0.99( 4.00%)d22.65( 91.94%) 350. (0.00001) RY*( 9) C 33 s( 0.33%)p11.41( 3.76%)d99.99( 95.91%) 351. (0.00001) RY*(10) C 33 s( 90.26%)p 0.02( 1.73%)d 0.09( 8.01%) 352. (0.00131) RY*( 1) H 34 s(100.00%) -0.0019 1.0000 353. (0.00173) RY*( 1) H 35 s(100.00%) -0.0029 1.0000 354. (0.00188) RY*( 1) H 36 s(100.00%) -0.0032 1.0000 355. (0.00121) RY*( 1) H 37 s(100.00%) -0.0015 1.0000 356. (0.00187) RY*( 1) H 38 s(100.00%) -0.0031 1.0000 357. (0.00118) RY*( 1) H 39 s(100.00%) -0.0015 1.0000 358. (0.00186) RY*( 1) H 40 s(100.00%) -0.0031 1.0000 359. (0.00127) RY*( 1) H 41 s(100.00%) -0.0016 1.0000 360. (0.00193) RY*( 1) H 42 s(100.00%) -0.0032 1.0000 361. (0.00177) RY*( 1) H 43 s(100.00%) -0.0025 1.0000 362. (0.00369) RY*( 1) H 44 s(100.00%) -0.0061 1.0000 363. (0.00331) RY*( 1) C 45 s( 13.54%)p 5.65( 76.47%)d 0.74( 9.99%) 0.0000 -0.0279 0.3668 0.0095 -0.0272 -0.5222 -0.0083 0.0388 0.0143 0.6996 0.0792 -0.1584 -0.1700 0.1867 -0.0691 364. (0.00222) RY*( 2) C 45 s( 17.85%)p 4.03( 71.87%)d 0.58( 10.28%) -0.0000 0.0015 0.4215 0.0286 -0.0182 -0.3238 -0.0175 -0.6524 -0.0026 -0.4331 0.1295 -0.1828 0.2180 0.0326 0.0638 365. (0.00162) RY*( 3) C 45 s( 0.21%)p99.99( 97.98%)d 8.64( 1.81%) -0.0000 0.0060 0.0451 0.0043 -0.0103 0.6249 0.0173 -0.5895 -0.0166 0.4911 0.0034 0.0524 0.0590 0.0700 0.0834 366. (0.00090) RY*( 4) C 45 s( 51.48%)p 0.45( 22.92%)d 0.50( 25.60%) -0.0000 0.0154 0.7147 0.0613 -0.0016 0.3252 -0.0129 0.3332 -0.0068 -0.1107 -0.4385 -0.0856 -0.0164 0.0350 0.2343 367. (0.00033) RY*( 5) C 45 s( 0.09%)p 1.43( 0.13%)d99.99( 99.77%) -0.0000 0.0010 0.0277 -0.0130 -0.0054 0.0324 0.0034 -0.0060 -0.0055 0.0134 0.3607 -0.2126 -0.4609 -0.5658 0.5384 368. (0.00023) RY*( 6) C 45 s( 0.61%)p22.12( 13.44%)d99.99( 85.95%) 0.0000 -0.0041 -0.0212 0.0749 0.0080 -0.2348 0.0124 -0.2750 0.0135 -0.0567 -0.4340 0.6453 -0.4879 -0.0145 0.1282 369. (0.00016) RY*( 7) C 45 s( 10.62%)p 0.58( 6.19%)d 7.83( 83.19%) -0.0000 0.0088 0.3253 -0.0189 -0.0040 0.1513 -0.0097 0.1675 0.0195 -0.1022 0.6770 0.5557 -0.0609 0.2411 -0.0544 370. (0.00015) RY*( 8) C 45 s( 5.63%)p 0.37( 2.06%)d16.39( 92.31%) -0.0000 0.0058 0.2373 -0.0005 -0.0188 0.1223 0.0165 -0.0670 -0.0000 -0.0236 -0.0094 -0.0167 -0.2290 -0.5267 -0.7700 371. (0.00009) RY*( 9) C 45 s( 1.45%)p 6.19( 9.00%)d61.62( 89.55%) 372. (0.00001) RY*(10) C 45 s( 98.54%)p 0.00( 0.11%)d 0.01( 1.34%) 373. (0.00467) RY*( 1) C 46 s( 0.96%)p96.34( 92.10%)d 7.26( 6.94%) -0.0000 -0.0084 0.0973 -0.0042 0.0124 0.3116 0.0309 0.8040 -0.0106 -0.4198 0.1386 -0.0873 0.0449 0.2010 0.0131 374. (0.00186) RY*( 2) C 46 s( 0.57%)p99.99( 82.77%)d29.23( 16.66%) 0.0000 -0.0183 0.0731 0.0048 -0.0123 -0.5848 0.0035 0.4795 -0.0077 0.5056 0.0930 0.1276 0.1686 -0.0597 0.3312 375. (0.00112) RY*( 3) C 46 s( 0.52%)p99.99( 89.34%)d19.46( 10.14%) 0.0000 0.0110 0.0713 -0.0007 -0.0014 0.6046 -0.0069 0.1360 -0.0193 0.7134 -0.1292 -0.2741 -0.0421 -0.0409 -0.0779 376. (0.00059) RY*( 4) C 46 s( 87.95%)p 0.03( 2.91%)d 0.10( 9.14%) 0.0000 0.0001 0.9357 0.0631 0.0149 -0.1241 -0.0051 -0.0813 0.0024 -0.0826 -0.2174 -0.1658 -0.1289 -0.0006 0.0084 377. (0.00025) RY*( 5) C 46 s( 4.07%)p 0.13( 0.54%)d23.43( 95.39%) 0.0000 -0.0001 0.1993 0.0314 -0.0013 0.0062 -0.0050 0.0333 0.0023 0.0646 0.2876 0.2649 0.5247 -0.2593 -0.6771 378. (0.00013) RY*( 6) C 46 s( 1.27%)p 3.62( 4.61%)d73.88( 94.12%) 0.0000 0.0029 0.1113 0.0186 -0.0157 0.1554 -0.0105 0.0592 -0.0192 0.1330 -0.0576 0.8275 -0.4302 0.2488 -0.0787 379. (0.00004) RY*( 7) C 46 s( 13.12%)p 1.38( 18.09%)d 5.25( 68.79%) 380. (0.00004) RY*( 8) C 46 s( 3.80%)p 1.51( 5.75%)d23.79( 90.45%) 381. (0.00001) RY*( 9) C 46 s( 0.07%)p24.27( 1.72%)d99.99( 98.21%) 382. (0.00000) RY*(10) C 46 s( 87.73%)p 0.03( 2.34%)d 0.11( 9.93%) 383. (0.00376) RY*( 1) C 47 s( 4.13%)p21.44( 88.49%)d 1.79( 7.38%) 0.0000 -0.0165 0.2024 0.0069 -0.0316 -0.8868 -0.0032 -0.0552 -0.0128 -0.3071 0.0830 -0.2438 0.0063 -0.0590 -0.0628 384. (0.00142) RY*( 2) C 47 s( 1.19%)p60.74( 72.53%)d22.01( 26.28%) -0.0000 0.0149 0.1068 0.0177 -0.0043 -0.2107 -0.0040 -0.3515 0.0100 0.7465 0.1605 -0.0889 -0.3020 0.2931 0.2281 385. (0.00101) RY*( 3) C 47 s( 0.14%)p99.99( 93.79%)d43.22( 6.07%) 0.0000 -0.0023 0.0372 -0.0039 -0.0035 0.1805 0.0173 -0.8810 0.0064 -0.3589 -0.0860 -0.0507 0.1709 0.0953 0.1114 386. (0.00040) RY*( 4) C 47 s( 82.93%)p 0.05( 3.79%)d 0.16( 13.28%) -0.0000 -0.0002 0.9077 0.0737 0.0074 0.1315 -0.0028 0.0971 0.0142 -0.1045 -0.0680 0.3123 -0.1103 0.0684 0.1176 387. (0.00024) RY*( 5) C 47 s( 0.02%)p35.33( 0.86%)d99.99( 99.12%) 0.0000 0.0003 0.0133 0.0081 0.0001 -0.0256 -0.0001 0.0806 -0.0010 0.0375 -0.8855 -0.3165 -0.1327 0.2889 -0.0760 388. (0.00009) RY*( 6) C 47 s( 1.20%)p 4.65( 5.59%)d77.43( 93.20%) 389. (0.00006) RY*( 7) C 47 s( 14.16%)p 1.45( 20.57%)d 4.61( 65.27%) 390. (0.00002) RY*( 8) C 47 s( 8.43%)p 1.29( 10.88%)d 9.57( 80.68%) 391. (0.00001) RY*( 9) C 47 s( 0.06%)p 5.47( 0.33%)d99.99( 99.61%) 392. (0.00000) RY*(10) C 47 s( 87.78%)p 0.04( 3.33%)d 0.10( 8.89%) 393. (0.00390) RY*( 1) C 48 s( 3.03%)p29.28( 88.64%)d 2.75( 8.33%) 0.0000 -0.0155 0.1732 0.0053 0.0158 0.4641 -0.0120 -0.2698 -0.0292 -0.7726 0.0895 -0.0462 -0.2080 0.1248 -0.1199 394. (0.00137) RY*( 2) C 48 s( 0.96%)p74.03( 70.82%)d29.50( 28.22%) -0.0000 0.0152 0.0957 0.0132 0.0066 0.5668 0.0098 0.6045 0.0037 0.1462 0.3942 -0.2140 0.2783 0.0223 -0.0553 395. (0.00094) RY*( 3) C 48 s( 0.01%)p 1.00( 92.66%)d 0.08( 7.33%) 0.0000 0.0002 0.0073 0.0011 0.0105 -0.5252 -0.0117 0.6098 0.0106 -0.5277 -0.0324 0.0970 0.1167 0.2201 -0.0287 396. (0.00036) RY*( 4) C 48 s( 89.37%)p 0.04( 3.97%)d 0.07( 6.66%) -0.0000 -0.0005 0.9415 0.0851 0.0047 -0.1616 0.0112 -0.0994 0.0073 0.0597 0.0115 0.0249 0.2143 -0.1101 0.0882 397. (0.00024) RY*( 5) C 48 s( 0.02%)p83.67( 1.48%)d99.99( 98.50%) -0.0000 -0.0000 0.0130 0.0026 0.0001 0.0647 0.0002 -0.0774 -0.0001 0.0678 -0.4596 -0.1177 0.3908 0.2102 -0.7504 398. (0.00010) RY*( 6) C 48 s( 0.01%)p 1.00( 5.91%)d15.92( 94.08%) 399. (0.00005) RY*( 7) C 48 s( 16.07%)p 1.38( 22.20%)d 3.84( 61.73%) 400. (0.00001) RY*( 8) C 48 s( 7.19%)p 1.45( 10.39%)d11.47( 82.42%) 401. (0.00001) RY*( 9) C 48 s( 1.58%)p 0.34( 0.53%)d61.81( 97.88%) 402. (0.00000) RY*(10) C 48 s( 81.82%)p 0.04( 3.56%)d 0.18( 14.61%) 403. (0.00377) RY*( 1) C 49 s( 4.60%)p19.16( 88.11%)d 1.59( 7.29%) 0.0000 -0.0168 0.2137 0.0068 -0.0063 -0.1804 -0.0314 -0.8345 0.0116 0.3886 0.1279 -0.0710 0.0729 0.2043 0.0669 404. (0.00146) RY*( 2) C 49 s( 0.96%)p76.25( 73.39%)d26.65( 25.65%) -0.0000 0.0145 0.0956 0.0164 -0.0108 -0.7825 0.0029 0.2864 0.0041 0.1983 -0.1287 -0.3288 -0.1617 0.1246 -0.3003 405. (0.00104) RY*( 3) C 49 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 -0.0019 0.0066 -0.0012 0.0081 -0.3403 0.0051 -0.3240 0.0171 -0.8490 -0.0528 -0.1525 0.0698 -0.1029 0.1284 406. (0.00042) RY*( 4) C 49 s( 83.67%)p 0.04( 3.56%)d 0.15( 12.77%) -0.0000 0.0004 0.9119 0.0717 -0.0079 0.1623 0.0142 0.0498 -0.0012 -0.0809 -0.2202 0.0679 -0.1198 -0.2051 -0.1347 407. (0.00024) RY*( 5) C 49 s( 0.02%)p43.15( 0.94%)d99.99( 99.04%) -0.0000 -0.0004 0.0143 -0.0035 -0.0004 -0.0226 0.0014 -0.0297 0.0005 -0.0893 0.3908 0.1846 0.5197 -0.1157 -0.7212 408. (0.00010) RY*( 6) C 49 s( 0.55%)p 9.13( 5.03%)d99.99( 94.42%) 409. (0.00006) RY*( 7) C 49 s( 12.86%)p 1.62( 20.82%)d 5.15( 66.31%) 410. (0.00003) RY*( 8) C 49 s( 6.57%)p 1.20( 7.88%)d13.03( 85.55%) 411. (0.00001) RY*( 9) C 49 s( 1.86%)p 1.77( 3.29%)d50.86( 94.84%) 412. (0.00000) RY*(10) C 49 s( 88.95%)p 0.03( 2.95%)d 0.09( 8.10%) 413. (0.00471) RY*( 1) C 50 s( 0.50%)p99.99( 92.65%)d13.63( 6.84%) -0.0000 -0.0084 0.0702 -0.0043 0.0325 0.9381 0.0086 0.1152 0.0091 0.1789 0.1163 -0.2241 -0.0259 -0.0251 -0.0583 414. (0.00182) RY*( 2) C 50 s( 1.35%)p60.65( 81.65%)d12.63( 17.00%) 0.0000 -0.0190 0.1144 0.0040 0.0038 -0.1777 -0.0117 -0.0177 0.0071 0.8857 -0.1571 -0.0681 0.2918 -0.1947 -0.1328 415. (0.00109) RY*( 3) C 50 s( 1.06%)p84.49( 89.65%)d 8.75( 9.29%) 0.0000 0.0101 0.1025 -0.0008 0.0062 -0.1277 -0.0163 0.9363 -0.0115 0.0559 -0.0056 -0.0576 -0.0098 0.2112 0.2116 416. (0.00062) RY*( 4) C 50 s( 87.91%)p 0.04( 3.50%)d 0.10( 8.59%) -0.0000 0.0004 0.9357 0.0598 0.0000 -0.0202 0.0112 -0.1800 -0.0118 -0.0444 -0.1132 -0.0238 -0.1374 0.1673 0.1601 417. (0.00025) RY*( 5) C 50 s( 3.26%)p 0.18( 0.59%)d29.50( 96.15%) 0.0000 -0.0002 0.1786 0.0265 -0.0048 -0.0087 -0.0009 0.0595 -0.0018 0.0474 0.7758 0.4801 0.1529 -0.3094 0.0998 418. (0.00013) RY*( 6) C 50 s( 1.21%)p 4.22( 5.12%)d77.18( 93.66%) 0.0000 0.0035 0.1062 0.0290 -0.0014 0.0244 -0.0267 0.2224 -0.0044 -0.0203 -0.2571 0.3442 -0.5399 -0.4410 -0.5159 419. (0.00004) RY*( 7) C 50 s( 9.16%)p 1.58( 14.45%)d 8.34( 76.39%) 420. (0.00003) RY*( 8) C 50 s( 12.52%)p 0.56( 7.04%)d 6.42( 80.43%) 421. (0.00001) RY*( 9) C 50 s( 1.93%)p 1.52( 2.93%)d49.41( 95.14%) 422. (0.00000) RY*(10) C 50 s( 81.16%)p 0.03( 2.56%)d 0.20( 16.29%) 423. (0.00203) RY*( 1) H 51 s(100.00%) -0.0034 1.0000 424. (0.00135) RY*( 1) H 52 s(100.00%) -0.0020 1.0000 425. (0.00172) RY*( 1) H 53 s(100.00%) -0.0026 1.0000 426. (0.00120) RY*( 1) H 54 s(100.00%) -0.0014 1.0000 427. (0.00193) RY*( 1) H 55 s(100.00%) -0.0032 1.0000 428. (0.00118) RY*( 1) H 56 s(100.00%) -0.0014 1.0000 429. (0.00132) RY*( 1) H 57 s(100.00%) -0.0025 1.0000 430. (0.00119) RY*( 1) H 58 s(100.00%) -0.0014 1.0000 431. (0.00137) RY*( 1) H 59 s(100.00%) -0.0019 1.0000 432. (0.00206) RY*( 1) H 60 s(100.00%) -0.0035 1.0000 433. (0.00264) RY*( 1) H 61 s(100.00%) -0.0052 1.0000 434. (0.00190) RY*( 1) H 62 s(100.00%) -0.0048 1.0000 435. (0.00055) RY*( 1) H 63 s(100.00%) -0.0009 1.0000 436. (0.00184) RY*( 1) H 64 s(100.00%) -0.0046 1.0000 437. (0.00785) BD*( 1) C 1 - O 2 ( 68.09%) 0.8251* C 1 s( 21.01%)p 3.75( 78.73%)d 0.01( 0.27%) -0.0002 -0.4571 0.0335 0.0019 0.1234 0.0197 -0.7809 -0.0241 -0.3992 -0.0435 0.0110 0.0068 -0.0358 0.0335 0.0088 ( 31.91%) -0.5649* O 2 s( 28.34%)p 2.53( 71.60%)d 0.00( 0.06%) 0.0001 -0.5323 0.0070 -0.0002 -0.1406 0.0089 0.7198 0.0135 0.4214 -0.0146 0.0073 0.0114 -0.0185 0.0085 -0.0073 438. (0.02042) BD*( 1) C 1 - H 62 ( 39.34%) 0.6272* C 1 s( 26.44%)p 2.78( 73.49%)d 0.00( 0.07%) -0.0001 -0.5141 -0.0110 -0.0005 -0.8427 0.0045 0.1095 0.0182 0.1112 -0.0053 0.0061 0.0064 0.0011 -0.0227 0.0118 ( 60.66%) -0.7789* H 62 s(100.00%) -1.0000 -0.0048 439. (0.00790) BD*( 1) C 1 - H 63 ( 38.46%) 0.6201* C 1 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) 0.0001 -0.5108 0.0059 0.0003 0.3229 -0.0051 0.6106 -0.0129 -0.5109 0.0066 -0.0125 0.0097 0.0207 0.0064 -0.0013 ( 61.54%) -0.7845* H 63 s(100.00%) -1.0000 -0.0009 440. (0.01987) BD*( 1) C 1 - H 64 ( 39.20%) 0.6261* C 1 s( 26.53%)p 2.77( 73.39%)d 0.00( 0.07%) -0.0001 -0.5150 -0.0113 -0.0006 0.4112 0.0042 -0.0189 0.0180 0.7511 -0.0052 -0.0010 -0.0188 0.0019 -0.0065 -0.0182 ( 60.80%) -0.7798* H 64 s(100.00%) -1.0000 -0.0046 441. (0.02808) BD*( 1) O 2 - C 3 ( 32.53%) 0.5703* O 2 s( 33.36%)p 2.00( 66.57%)d 0.00( 0.07%) 0.0000 -0.5776 0.0005 0.0002 -0.2509 0.0000 -0.6872 -0.0048 0.3612 -0.0007 -0.0115 0.0124 0.0179 0.0081 -0.0032 ( 67.47%) -0.8214* C 3 s( 24.54%)p 3.07( 75.25%)d 0.01( 0.22%) 0.0002 -0.4947 0.0248 0.0050 0.2462 0.0175 0.7599 0.0227 -0.3355 -0.0309 -0.0203 0.0090 0.0290 0.0262 0.0117 442. (0.03014) BD*( 1) C 3 - C 4 ( 50.73%) 0.7123* C 3 s( 36.81%)p 1.72( 63.15%)d 0.00( 0.04%) -0.0001 0.6067 0.0046 0.0018 -0.1654 -0.0037 0.6421 -0.0288 0.4371 0.0035 -0.0060 -0.0036 0.0153 -0.0084 0.0003 ( 49.27%) -0.7019* C 4 s( 33.94%)p 1.95( 66.02%)d 0.00( 0.04%) -0.0002 0.5825 -0.0069 0.0006 0.1443 0.0006 -0.6823 -0.0174 -0.4166 0.0020 -0.0054 -0.0048 0.0143 -0.0118 -0.0010 443. (0.02649) BD*( 1) C 3 - C 8 ( 49.66%) 0.7047* C 3 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6205 0.0074 0.0006 0.3561 -0.0023 -0.0198 -0.0088 -0.6981 0.0009 -0.0007 -0.0127 0.0010 0.0046 0.0131 ( 50.34%) -0.7095* C 8 s( 33.88%)p 1.95( 66.08%)d 0.00( 0.05%) -0.0001 0.5820 -0.0039 0.0029 -0.3757 -0.0060 -0.0700 -0.0234 0.7170 0.0068 0.0010 -0.0158 -0.0011 0.0017 0.0140 444. (0.41100) BD*( 2) C 3 - C 8 ( 55.58%) 0.7455* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0021 0.0020 0.0005 0.8857 -0.0041 -0.0843 0.0004 0.4561 -0.0007 0.0063 -0.0105 0.0051 0.0096 -0.0139 ( 44.42%) -0.6665* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 0.0011 0.0003 0.8854 -0.0087 -0.0882 0.0008 0.4558 -0.0048 0.0088 0.0106 0.0030 -0.0051 0.0120 445. (0.02978) BD*( 1) C 4 - C 5 ( 49.36%) 0.7026* C 4 s( 33.98%)p 1.94( 65.98%)d 0.00( 0.04%) 0.0002 -0.5829 0.0075 -0.0005 -0.2284 0.0007 -0.7231 -0.0174 0.2907 -0.0035 -0.0090 0.0050 0.0106 0.0122 0.0051 ( 50.64%) -0.7116* C 5 s( 37.04%)p 1.70( 62.92%)d 0.00( 0.04%) 0.0001 -0.6086 -0.0045 -0.0019 0.2335 0.0010 0.6841 -0.0268 -0.3256 -0.0081 -0.0087 0.0040 0.0128 0.0090 0.0040 446. (0.40625) BD*( 2) C 4 - C 5 ( 45.45%) 0.6742* C 4 s( 0.01%)p99.99( 99.95%)d 2.56( 0.04%) 0.0001 0.0117 0.0003 -0.0002 -0.8905 0.0051 0.0931 0.0009 -0.4447 0.0013 -0.0072 0.0084 -0.0052 -0.0088 0.0112 ( 54.55%) -0.7386* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0007 -0.0001 -0.0002 -0.8868 0.0047 0.0862 0.0010 -0.4535 0.0012 0.0182 -0.0002 0.0092 0.0045 -0.0010 447. (0.02918) BD*( 1) C 4 - C 17 ( 49.55%) 0.7039* C 4 s( 32.05%)p 2.12( 67.92%)d 0.00( 0.03%) 0.0000 -0.5660 -0.0112 0.0012 0.3652 -0.0106 0.0443 -0.0006 -0.7372 0.0148 -0.0009 0.0130 0.0012 0.0004 -0.0123 ( 50.45%) -0.7103* C 17 s( 30.79%)p 2.25( 69.17%)d 0.00( 0.04%) 0.0000 -0.5548 -0.0106 0.0009 -0.3347 0.0094 -0.0488 0.0016 0.7594 -0.0213 -0.0010 0.0123 0.0022 -0.0047 -0.0146 448. (0.02644) BD*( 1) C 5 - C 6 ( 49.61%) 0.7044* C 5 s( 38.51%)p 1.60( 61.45%)d 0.00( 0.04%) -0.0001 0.6205 0.0073 0.0006 0.3613 -0.0008 0.1017 0.0086 -0.6882 0.0019 0.0021 -0.0127 -0.0043 0.0044 0.0123 ( 50.39%) -0.7098* C 6 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.05%) -0.0001 0.5815 -0.0041 0.0028 -0.3723 -0.0035 -0.0140 0.0224 0.7225 0.0112 0.0013 -0.0158 -0.0017 0.0017 0.0139 449. (0.02872) BD*( 1) C 5 - O 12 ( 67.55%) 0.8219* C 5 s( 24.31%)p 3.11( 75.48%)d 0.01( 0.22%) 0.0002 -0.4924 0.0246 0.0051 0.1670 0.0159 -0.7154 -0.0193 -0.4618 -0.0343 0.0138 0.0085 -0.0363 0.0243 0.0023 ( 32.45%) -0.5696* O 12 s( 33.15%)p 2.01( 66.78%)d 0.00( 0.07%) 0.0001 -0.5757 0.0005 0.0004 -0.1847 0.0006 0.6408 0.0051 0.4723 0.0003 0.0079 0.0124 -0.0188 0.0068 -0.0082 450. (0.01474) BD*( 1) C 6 - C 7 ( 49.61%) 0.7044* C 6 s( 35.92%)p 1.78( 64.05%)d 0.00( 0.04%) 0.0002 -0.5992 0.0116 0.0006 -0.1501 -0.0156 0.6653 -0.0005 0.4173 0.0306 0.0032 0.0033 -0.0116 0.0136 0.0037 ( 50.39%) -0.7098* C 7 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0001 -0.5948 0.0086 -0.0007 0.1350 -0.0107 -0.6830 -0.0312 -0.3996 0.0150 0.0050 0.0053 -0.0148 0.0113 -0.0000 451. (0.37633) BD*( 2) C 6 - C 7 ( 45.40%) 0.6738* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0009 -0.0006 -0.0000 -0.8858 0.0084 0.0868 -0.0009 -0.4555 0.0043 0.0161 0.0003 0.0083 0.0034 -0.0004 ( 54.60%) -0.7389* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0012 -0.0007 -0.0003 -0.8860 0.0091 0.0897 -0.0009 -0.4544 0.0050 -0.0116 -0.0111 -0.0042 0.0051 -0.0126 452. (0.01276) BD*( 1) C 6 - H 11 ( 38.13%) 0.6175* C 6 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.05%) 0.0003 -0.5496 -0.0118 0.0019 -0.2315 -0.0018 -0.7407 0.0141 0.3081 0.0067 -0.0091 0.0047 0.0114 0.0144 0.0062 ( 61.87%) -0.7866* H 11 s(100.00%) -1.0000 -0.0012 453. (0.01469) BD*( 1) C 7 - C 8 ( 50.34%) 0.7095* C 7 s( 35.40%)p 1.82( 64.56%)d 0.00( 0.04%) 0.0001 0.5949 -0.0084 0.0007 -0.2145 0.0074 -0.7220 -0.0290 0.2774 -0.0204 0.0086 -0.0057 -0.0115 -0.0120 -0.0039 ( 49.66%) -0.7047* C 8 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0002 0.5989 -0.0118 -0.0006 0.2246 0.0157 0.7070 0.0030 -0.2989 -0.0303 0.0070 -0.0035 -0.0072 -0.0141 -0.0065 454. (0.01208) BD*( 1) C 7 - H 10 ( 38.13%) 0.6175* C 7 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.05%) -0.0003 0.5401 0.0136 -0.0011 0.3873 -0.0077 0.0430 -0.0010 -0.7453 0.0144 0.0011 -0.0168 -0.0017 0.0035 0.0155 ( 61.87%) -0.7865* H 10 s(100.00%) 1.0000 0.0012 455. (0.01273) BD*( 1) C 8 - H 9 ( 38.11%) 0.6173* C 8 s( 30.20%)p 2.31( 69.76%)d 0.00( 0.05%) -0.0003 0.5494 0.0118 -0.0020 0.1536 0.0030 -0.6974 0.0147 -0.4329 -0.0038 -0.0053 -0.0045 0.0156 -0.0136 -0.0022 ( 61.89%) -0.7867* H 9 s(100.00%) 1.0000 0.0012 456. (0.00791) BD*( 1) O 12 - C 13 ( 31.90%) 0.5648* O 12 s( 28.36%)p 2.52( 71.57%)d 0.00( 0.06%) 0.0001 -0.5325 0.0072 -0.0001 -0.2422 0.0072 -0.7583 -0.0121 0.2855 -0.0164 -0.0118 0.0122 0.0166 0.0090 -0.0012 ( 68.10%) -0.8252* C 13 s( 21.01%)p 3.75( 78.72%)d 0.01( 0.27%) -0.0002 -0.4572 0.0339 0.0020 0.2320 0.0240 0.8166 0.0288 -0.2525 -0.0384 -0.0220 0.0080 0.0240 0.0345 0.0185 457. (0.00791) BD*( 1) C 13 - H 14 ( 38.47%) 0.6202* C 13 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) 0.0001 -0.5107 0.0058 0.0003 0.2554 -0.0038 -0.5469 0.0120 -0.6114 0.0087 0.0096 0.0091 -0.0215 0.0052 -0.0077 ( 61.53%) -0.7844* H 14 s(100.00%) -1.0000 -0.0009 458. (0.02020) BD*( 1) C 13 - H 15 ( 39.25%) 0.6265* C 13 s( 26.48%)p 2.77( 73.45%)d 0.00( 0.07%) -0.0001 -0.5145 -0.0112 -0.0005 -0.8520 0.0025 -0.0173 -0.0174 0.0885 -0.0085 -0.0010 0.0051 -0.0013 -0.0239 0.0115 ( 60.75%) -0.7794* H 15 s(100.00%) -1.0000 -0.0048 459. (0.02038) BD*( 1) C 13 - H 16 ( 39.29%) 0.6268* C 13 s( 26.49%)p 2.77( 73.43%)d 0.00( 0.07%) -0.0001 -0.5146 -0.0111 -0.0006 0.3917 0.0019 -0.1683 -0.0173 0.7431 -0.0082 0.0058 -0.0175 0.0074 -0.0049 -0.0177 ( 60.71%) -0.7792* H 16 s(100.00%) -1.0000 -0.0048 460. (0.03159) BD*( 1) C 17 - C 18 ( 49.49%) 0.7035* C 17 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.03%) 0.0001 -0.5917 0.0085 -0.0004 0.7997 0.0085 0.0632 -0.0011 -0.0754 0.0105 -0.0021 0.0034 0.0005 -0.0157 0.0078 ( 50.51%) -0.7107* C 18 s( 34.89%)p 1.86( 65.07%)d 0.00( 0.04%) 0.0000 -0.5905 0.0142 -0.0016 -0.7925 -0.0228 -0.0589 0.0004 0.1362 0.0074 -0.0028 0.0034 0.0009 -0.0184 0.0081 461. (0.36415) BD*( 2) C 17 - C 18 ( 51.27%) 0.7160* C 17 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0019 0.0012 -0.0000 -0.0775 0.0010 0.9964 0.0053 0.0285 -0.0010 -0.0138 -0.0009 0.0102 0.0020 0.0003 ( 48.73%) -0.6981* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0036 0.0031 0.0001 -0.0705 -0.0009 0.9965 0.0195 0.0356 0.0045 0.0166 0.0005 0.0052 -0.0022 0.0010 462. (0.02578) BD*( 1) C 17 - C 22 ( 48.86%) 0.6990* C 17 s( 34.17%)p 1.93( 65.79%)d 0.00( 0.04%) 0.0002 -0.5845 0.0044 -0.0009 -0.4915 -0.0189 -0.0209 -0.0002 -0.6447 0.0001 -0.0007 -0.0154 -0.0008 -0.0073 -0.0087 ( 51.14%) -0.7151* C 22 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0001 -0.5936 0.0038 -0.0025 0.4774 -0.0117 0.0075 -0.0012 0.6472 0.0172 -0.0005 -0.0160 -0.0002 -0.0082 -0.0080 463. (0.02520) BD*( 1) C 18 - C 19 ( 49.51%) 0.7036* C 18 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) 0.0001 -0.5955 0.0201 -0.0008 0.3127 0.0264 0.0506 0.0015 -0.7368 -0.0254 -0.0012 0.0097 0.0018 -0.0029 -0.0174 ( 50.49%) -0.7106* C 19 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 -0.5939 0.0087 -0.0012 -0.2709 0.0157 -0.0485 -0.0000 0.7553 0.0193 -0.0010 0.0111 0.0019 -0.0039 -0.0149 464. (0.02952) BD*( 1) C 18 - P 27 ( 35.10%) 0.5925* C 18 s( 29.51%)p 2.39( 70.45%)d 0.00( 0.04%) -0.0001 0.5427 0.0235 -0.0021 -0.5166 0.0357 -0.0151 -0.0068 -0.6587 0.0471 -0.0004 0.0162 -0.0008 0.0070 0.0098 ( 64.90%) -0.8056* P 27 s( 16.39%)p 5.05( 82.73%)d 0.05( 0.88%) -0.0000 0.0004 0.4039 -0.0284 -0.0009 0.0001 0.5182 0.0328 0.0000 -0.0213 -0.0202 0.0002 0.7461 0.0101 -0.0004 0.0703 0.0046 0.0220 0.0578 465. (0.01777) BD*( 1) C 19 - C 20 ( 49.72%) 0.7051* C 19 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 0.0103 -0.0013 -0.4819 0.0150 -0.0040 0.0027 -0.6411 -0.0339 -0.0005 -0.0157 -0.0001 -0.0085 -0.0079 ( 50.28%) -0.7091* C 20 s( 35.29%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0000 -0.5940 0.0079 -0.0006 0.5030 0.0347 0.0138 0.0027 0.6263 -0.0064 -0.0003 -0.0151 -0.0001 -0.0065 -0.0110 466. (0.33283) BD*( 2) C 19 - C 20 ( 50.09%) 0.7077* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0032 0.0006 0.0000 -0.0681 0.0008 0.9965 -0.0114 0.0420 -0.0004 0.0171 -0.0001 0.0078 -0.0021 0.0005 ( 49.91%) -0.7065* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0002 0.0001 -0.0767 0.0014 0.9960 -0.0128 0.0396 -0.0006 -0.0028 0.0014 -0.0195 -0.0006 -0.0012 467. (0.01606) BD*( 1) C 19 - H 26 ( 38.30%) 0.6189* C 19 s( 29.19%)p 2.42( 70.76%)d 0.00( 0.06%) -0.0004 0.5401 0.0142 -0.0023 -0.8296 0.0168 -0.0636 0.0010 0.1224 0.0075 0.0033 -0.0063 -0.0005 0.0200 -0.0100 ( 61.70%) -0.7855* H 26 s(100.00%) 1.0000 0.0025 468. (0.01597) BD*( 1) C 20 - C 21 ( 49.99%) 0.7070* C 20 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0001 -0.5928 0.0081 -0.0006 -0.7976 -0.0211 -0.0646 -0.0003 0.0806 -0.0304 -0.0030 0.0060 0.0006 -0.0170 0.0077 ( 50.01%) -0.7072* C 21 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.04%) 0.0000 -0.5929 0.0078 -0.0007 0.7901 0.0122 0.0666 0.0025 -0.1340 -0.0349 -0.0029 0.0026 0.0003 -0.0175 0.0084 469. (0.01269) BD*( 1) C 20 - H 25 ( 38.21%) 0.6182* C 20 s( 29.53%)p 2.38( 70.42%)d 0.00( 0.05%) 0.0003 -0.5433 -0.0127 0.0009 0.3207 -0.0066 0.0555 -0.0009 -0.7733 0.0134 -0.0011 0.0138 0.0025 -0.0036 -0.0179 ( 61.79%) -0.7860* H 25 s(100.00%) -1.0000 -0.0015 470. (0.01533) BD*( 1) C 21 - C 22 ( 50.10%) 0.7078* C 21 s( 35.23%)p 1.84( 64.73%)d 0.00( 0.04%) -0.0000 0.5935 -0.0074 0.0010 0.3148 0.0361 0.0561 0.0029 -0.7374 -0.0027 0.0009 -0.0096 -0.0021 0.0031 0.0172 ( 49.90%) -0.7064* C 22 s( 35.41%)p 1.82( 64.55%)d 0.00( 0.04%) -0.0001 0.5950 -0.0119 0.0006 -0.2783 0.0256 -0.0490 0.0009 0.7512 0.0270 0.0011 -0.0125 -0.0021 0.0038 0.0148 471. (0.32571) BD*( 2) C 21 - C 22 ( 49.65%) 0.7046* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 -0.0001 -0.0000 0.0765 -0.0009 -0.9958 0.0128 -0.0432 0.0005 0.0031 -0.0013 0.0198 0.0002 0.0014 ( 50.35%) -0.7096* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0021 0.0004 0.0001 0.0723 -0.0001 -0.9964 0.0050 -0.0399 0.0004 0.0152 0.0016 -0.0119 -0.0029 -0.0010 472. (0.01234) BD*( 1) C 21 - H 24 ( 38.20%) 0.6181* C 21 s( 29.57%)p 2.38( 70.37%)d 0.00( 0.05%) 0.0003 -0.5437 -0.0120 0.0014 -0.5184 0.0093 -0.0113 0.0002 -0.6593 0.0116 -0.0004 -0.0190 -0.0003 -0.0083 -0.0100 ( 61.80%) -0.7861* H 24 s(100.00%) -1.0000 -0.0015 473. (0.01203) BD*( 1) C 22 - H 23 ( 38.02%) 0.6166* C 22 s( 29.31%)p 2.41( 70.63%)d 0.00( 0.05%) 0.0003 -0.5413 -0.0119 0.0025 -0.8295 0.0128 -0.0660 0.0010 0.1167 -0.0075 -0.0030 0.0055 0.0005 -0.0199 0.0101 ( 61.98%) -0.7873* H 23 s(100.00%) -1.0000 -0.0016 474. (0.03775) BD*( 1) P 27 - C 28 ( 63.48%) 0.7968* P 27 s( 16.12%)p 5.16( 83.12%)d 0.05( 0.76%) 0.0000 -0.0003 -0.4012 0.0163 -0.0012 0.0001 0.2375 -0.0132 -0.0002 -0.8787 -0.0324 -0.0001 0.0219 0.0313 0.0404 0.0017 -0.0093 0.0647 0.0411 ( 36.52%) -0.6043* C 28 s( 23.13%)p 3.32( 76.82%)d 0.00( 0.05%) -0.0004 -0.4806 -0.0182 0.0021 -0.1050 -0.0006 0.8671 -0.0430 -0.0580 0.0068 0.0068 -0.0006 0.0020 0.0181 0.0123 475. (0.03797) BD*( 1) P 27 - C 45 ( 63.43%) 0.7964* P 27 s( 15.89%)p 5.25( 83.34%)d 0.05( 0.77%) 0.0000 0.0005 0.3984 -0.0116 0.0010 -0.0001 -0.7694 -0.0186 -0.0000 -0.3768 -0.0285 0.0000 0.3132 -0.0090 0.0493 -0.0520 -0.0213 0.0414 -0.0210 ( 36.57%) -0.6047* C 45 s( 23.07%)p 3.33( 76.88%)d 0.00( 0.05%) 0.0001 0.4797 0.0237 -0.0017 0.7282 -0.0288 0.3915 -0.0056 -0.2901 0.0153 0.0149 -0.0108 -0.0062 0.0100 -0.0080 476. (0.02642) BD*( 1) C 28 - C 29 ( 49.37%) 0.7026* C 28 s( 27.81%)p 2.59( 72.15%)d 0.00( 0.04%) -0.0001 -0.5272 0.0159 -0.0016 0.5335 0.0082 -0.2671 0.0030 -0.6038 -0.0273 0.0079 0.0147 -0.0094 -0.0039 -0.0043 ( 50.63%) -0.7115* C 29 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) -0.0002 -0.5177 0.0090 -0.0016 -0.5170 -0.0112 0.3222 0.0099 0.6001 -0.0054 0.0077 0.0147 -0.0091 -0.0036 -0.0054 477. (0.02138) BD*( 1) C 28 - C 33 ( 49.31%) 0.7022* C 28 s( 27.04%)p 2.70( 72.92%)d 0.00( 0.04%) -0.0000 -0.5197 0.0152 -0.0013 0.2727 -0.0024 -0.2022 0.0057 0.7832 0.0248 0.0030 -0.0100 0.0090 0.0003 -0.0153 ( 50.69%) -0.7120* C 33 s( 26.83%)p 2.73( 73.13%)d 0.00( 0.04%) -0.0002 -0.5179 0.0084 -0.0016 -0.2501 -0.0118 0.2463 0.0078 -0.7797 0.0012 0.0026 -0.0088 0.0087 -0.0001 -0.0157 478. (0.02076) BD*( 1) C 28 - H 44 ( 36.71%) 0.6059* C 28 s( 22.07%)p 3.53( 77.85%)d 0.00( 0.08%) 0.0001 -0.4698 -0.0046 0.0003 -0.7929 -0.0059 -0.3648 0.0014 -0.1294 -0.0037 -0.0164 -0.0062 -0.0025 -0.0162 0.0133 ( 63.29%) -0.7956* H 44 s(100.00%) -1.0000 -0.0061 479. (0.01653) BD*( 1) C 29 - C 30 ( 49.76%) 0.7054* C 29 s( 26.95%)p 2.71( 73.01%)d 0.00( 0.04%) -0.0001 -0.5191 0.0076 -0.0016 0.0689 0.0042 -0.8487 -0.0048 0.0671 -0.0239 0.0028 -0.0004 0.0037 0.0168 0.0095 ( 50.24%) -0.7088* C 30 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) -0.0002 -0.5184 0.0066 -0.0015 -0.0726 0.0048 0.8491 0.0047 -0.0621 -0.0245 0.0031 0.0001 0.0014 0.0172 0.0101 480. (0.01646) BD*( 1) C 29 - H 42 ( 38.74%) 0.6224* C 29 s( 22.54%)p 3.43( 77.39%)d 0.00( 0.07%) -0.0001 0.4747 0.0094 -0.0014 -0.7972 0.0017 -0.3619 -0.0017 -0.0833 0.0201 0.0169 0.0044 0.0018 0.0152 -0.0125 ( 61.26%) -0.7827* H 42 s(100.00%) 1.0000 0.0032 481. (0.01257) BD*( 1) C 29 - H 43 ( 37.77%) 0.6146* C 29 s( 23.67%)p 3.22( 76.26%)d 0.00( 0.07%) 0.0001 -0.4865 -0.0030 0.0012 -0.3019 0.0157 0.2102 -0.0017 -0.7919 0.0060 0.0032 -0.0139 0.0101 -0.0016 -0.0189 ( 62.23%) -0.7889* H 43 s(100.00%) -1.0000 -0.0025 482. (0.01499) BD*( 1) C 30 - C 31 ( 50.04%) 0.7074* C 30 s( 26.96%)p 2.71( 73.00%)d 0.00( 0.04%) -0.0002 -0.5192 0.0067 -0.0016 0.2605 0.0136 -0.2378 -0.0221 0.7778 -0.0027 0.0027 -0.0093 0.0083 -0.0005 -0.0157 ( 49.96%) -0.7068* C 31 s( 26.94%)p 2.71( 73.02%)d 0.00( 0.04%) -0.0002 -0.5190 0.0063 -0.0016 -0.2560 0.0076 0.2305 -0.0187 -0.7816 -0.0156 0.0032 -0.0100 0.0094 -0.0000 -0.0145 483. (0.01535) BD*( 1) C 30 - H 40 ( 38.59%) 0.6212* C 30 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) 0.0001 -0.4754 -0.0089 0.0014 -0.7794 0.0123 -0.3695 -0.0084 -0.1694 -0.0162 -0.0170 -0.0073 -0.0037 -0.0143 0.0117 ( 61.41%) -0.7836* H 40 s(100.00%) -1.0000 -0.0031 484. (0.01081) BD*( 1) C 30 - H 41 ( 38.15%) 0.6176* C 30 s( 23.49%)p 3.25( 76.44%)d 0.00( 0.07%) -0.0001 0.4847 0.0018 -0.0012 -0.5639 0.0176 0.2913 0.0037 0.6011 -0.0029 -0.0094 -0.0198 0.0107 0.0069 0.0054 ( 61.85%) -0.7865* H 41 s(100.00%) 1.0000 0.0016 485. (0.01522) BD*( 1) C 31 - C 32 ( 50.01%) 0.7072* C 31 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.04%) 0.0002 0.5187 -0.0064 0.0016 0.5201 -0.0009 -0.3058 0.0168 -0.6049 -0.0193 -0.0082 -0.0149 0.0092 0.0039 0.0042 ( 49.99%) -0.7071* C 32 s( 26.98%)p 2.70( 72.98%)d 0.00( 0.04%) 0.0002 0.5194 -0.0066 0.0016 -0.5228 -0.0110 0.3124 0.0212 0.5984 -0.0099 -0.0073 -0.0151 0.0087 0.0044 0.0057 486. (0.01550) BD*( 1) C 31 - H 38 ( 38.65%) 0.6217* C 31 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) -0.0001 0.4749 0.0090 -0.0014 -0.8136 -0.0030 -0.3035 0.0216 -0.1386 -0.0017 0.0150 0.0067 0.0025 0.0163 -0.0125 ( 61.35%) -0.7833* H 38 s(100.00%) 1.0000 0.0031 487. (0.01067) BD*( 1) C 31 - H 39 ( 38.17%) 0.6178* C 31 s( 23.54%)p 3.24( 76.39%)d 0.00( 0.07%) 0.0001 -0.4852 -0.0014 0.0012 0.0333 0.0127 -0.8715 0.0128 0.0538 0.0017 0.0018 -0.0003 0.0028 0.0220 0.0132 ( 61.83%) -0.7863* H 39 s(100.00%) -1.0000 -0.0015 488. (0.01665) BD*( 1) C 32 - C 33 ( 50.12%) 0.7079* C 32 s( 26.97%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0002 0.5193 -0.0066 0.0014 0.0744 0.0043 -0.8487 -0.0077 0.0575 -0.0244 -0.0028 0.0004 -0.0034 -0.0172 -0.0097 ( 49.88%) -0.7063* C 33 s( 26.94%)p 2.71( 73.02%)d 0.00( 0.04%) 0.0001 0.5190 -0.0074 0.0015 -0.0724 0.0052 0.8494 0.0029 -0.0532 -0.0240 -0.0036 0.0001 -0.0012 -0.0171 -0.0102 489. (0.01569) BD*( 1) C 32 - H 36 ( 38.76%) 0.6226* C 32 s( 22.50%)p 3.44( 77.43%)d 0.00( 0.07%) 0.0001 -0.4742 -0.0087 0.0013 -0.7946 0.0054 -0.3662 -0.0067 -0.0912 0.0200 -0.0172 -0.0048 -0.0020 -0.0149 0.0125 ( 61.24%) -0.7826* H 36 s(100.00%) -1.0000 -0.0032 490. (0.01059) BD*( 1) C 32 - H 37 ( 38.13%) 0.6175* C 32 s( 23.49%)p 3.25( 76.44%)d 0.00( 0.07%) 0.0001 -0.4847 -0.0018 0.0012 0.2975 -0.0152 -0.2164 -0.0041 0.7929 -0.0090 0.0034 -0.0137 0.0104 -0.0014 -0.0190 ( 61.87%) -0.7866* H 37 s(100.00%) -1.0000 -0.0015 491. (0.01128) BD*( 1) C 33 - H 34 ( 37.62%) 0.6133* C 33 s( 23.62%)p 3.23( 76.31%)d 0.00( 0.07%) 0.0001 -0.4860 -0.0036 0.0012 -0.5715 0.0173 0.2853 -0.0002 0.5957 0.0008 0.0092 0.0198 -0.0105 -0.0072 -0.0051 ( 62.38%) -0.7898* H 34 s(100.00%) -1.0000 -0.0019 492. (0.01676) BD*( 1) C 33 - H 35 ( 38.77%) 0.6227* C 33 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) -0.0001 0.4750 0.0087 -0.0013 -0.7773 0.0095 -0.3682 -0.0053 -0.1824 -0.0193 0.0168 0.0081 0.0040 0.0144 -0.0116 ( 61.23%) -0.7825* H 35 s(100.00%) 1.0000 0.0029 493. (0.01991) BD*( 1) C 45 - C 46 ( 49.15%) 0.7011* C 45 s( 26.67%)p 2.75( 73.29%)d 0.00( 0.04%) -0.0001 -0.5162 0.0144 -0.0013 0.6103 0.0220 -0.0602 -0.0148 0.5968 -0.0018 0.0011 -0.0175 0.0014 -0.0091 -0.0047 ( 50.85%) -0.7131* C 46 s( 26.73%)p 2.74( 73.23%)d 0.00( 0.04%) -0.0002 -0.5169 0.0075 -0.0016 -0.6543 0.0060 0.0393 -0.0163 -0.5496 -0.0178 0.0013 -0.0173 0.0014 -0.0101 -0.0025 494. (0.02002) BD*( 1) C 45 - C 50 ( 48.98%) 0.6999* C 45 s( 26.62%)p 2.76( 73.34%)d 0.00( 0.04%) -0.0001 -0.5158 0.0139 -0.0011 -0.1738 0.0006 0.8173 0.0125 -0.1859 -0.0239 0.0061 -0.0012 0.0068 0.0153 0.0094 ( 51.02%) -0.7143* C 50 s( 26.58%)p 2.76( 73.38%)d 0.00( 0.04%) -0.0002 -0.5155 0.0073 -0.0017 0.1220 0.0018 -0.8206 -0.0115 0.2119 -0.0222 0.0052 -0.0015 0.0086 0.0156 0.0084 495. (0.02309) BD*( 1) C 45 - H 61 ( 37.56%) 0.6129* C 45 s( 23.62%)p 3.23( 76.31%)d 0.00( 0.07%) 0.0001 -0.4859 0.0039 0.0003 0.2557 0.0045 -0.4169 -0.0011 -0.7239 -0.0029 0.0065 0.0114 -0.0181 0.0031 -0.0137 ( 62.44%) -0.7902* H 61 s(100.00%) -1.0000 -0.0052 496. (0.01599) BD*( 1) C 46 - C 47 ( 49.60%) 0.7043* C 46 s( 27.02%)p 2.70( 72.94%)d 0.00( 0.04%) -0.0001 -0.5198 0.0057 -0.0016 -0.1386 0.0150 0.4857 -0.0093 0.6882 0.0203 0.0032 0.0046 -0.0158 0.0056 -0.0089 ( 50.40%) -0.7099* C 47 s( 26.60%)p 2.76( 73.36%)d 0.00( 0.04%) -0.0002 -0.5157 0.0066 -0.0016 0.1238 0.0165 -0.4910 -0.0176 -0.6903 0.0075 0.0027 0.0036 -0.0162 0.0050 -0.0104 497. (0.01338) BD*( 1) C 46 - H 59 ( 38.26%) 0.6185* C 46 s( 23.80%)p 3.20( 76.13%)d 0.00( 0.07%) 0.0000 -0.4878 -0.0017 0.0012 0.1318 0.0164 -0.8275 0.0115 0.2424 -0.0060 0.0071 -0.0016 0.0117 0.0195 0.0104 ( 61.74%) -0.7857* H 59 s(100.00%) -1.0000 -0.0019 498. (0.01586) BD*( 1) C 46 - H 60 ( 38.29%) 0.6188* C 46 s( 22.40%)p 3.46( 77.53%)d 0.00( 0.07%) -0.0002 0.4732 0.0087 -0.0015 -0.7309 -0.0028 -0.2761 0.0213 0.4053 -0.0079 0.0119 -0.0177 -0.0069 0.0133 -0.0049 ( 61.71%) -0.7855* H 60 s(100.00%) 1.0000 0.0035 499. (0.01480) BD*( 1) C 47 - C 48 ( 49.98%) 0.7070* C 47 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) -0.0002 -0.5184 0.0066 -0.0016 -0.1360 0.0082 0.8152 0.0144 -0.2171 0.0193 0.0054 -0.0018 0.0094 0.0150 0.0076 ( 50.02%) -0.7073* C 48 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.04%) -0.0002 -0.5187 0.0065 -0.0016 0.1401 0.0092 -0.8122 0.0006 0.2248 0.0240 0.0053 -0.0011 0.0078 0.0158 0.0083 500. (0.01502) BD*( 1) C 47 - H 57 ( 38.04%) 0.6168* C 47 s( 23.08%)p 3.33( 76.85%)d 0.00( 0.07%) 0.0001 -0.4803 -0.0086 0.0014 -0.6895 0.0156 -0.3010 -0.0010 0.4495 0.0148 -0.0124 0.0179 0.0079 -0.0118 0.0030 ( 61.96%) -0.7871* H 57 s(100.00%) -1.0000 -0.0025 501. (0.01055) BD*( 1) C 47 - H 58 ( 38.21%) 0.6182* C 47 s( 23.39%)p 3.27( 76.54%)d 0.00( 0.07%) -0.0001 0.4837 0.0019 -0.0013 -0.6994 0.0176 0.0514 0.0042 -0.5227 -0.0036 -0.0022 0.0212 -0.0019 0.0146 0.0010 ( 61.79%) -0.7860* H 58 s(100.00%) 1.0000 0.0014 502. (0.01492) BD*( 1) C 48 - C 49 ( 49.92%) 0.7065* C 48 s( 26.99%)p 2.70( 72.97%)d 0.00( 0.04%) 0.0002 0.5195 -0.0063 0.0016 0.6462 0.0104 -0.0670 -0.0228 0.5540 -0.0042 -0.0014 0.0172 -0.0010 0.0098 0.0032 ( 50.08%) -0.7077* C 49 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) 0.0002 0.5184 -0.0068 0.0016 -0.6457 -0.0019 0.0590 -0.0223 -0.5566 -0.0129 -0.0025 0.0171 -0.0022 0.0099 0.0021 503. (0.01566) BD*( 1) C 48 - H 55 ( 38.75%) 0.6225* C 48 s( 22.50%)p 3.44( 77.43%)d 0.00( 0.07%) -0.0001 0.4743 0.0091 -0.0014 -0.7296 0.0027 -0.3276 -0.0134 0.3663 -0.0175 0.0140 -0.0163 -0.0068 0.0127 -0.0060 ( 61.25%) -0.7826* H 55 s(100.00%) 1.0000 0.0032 504. (0.01071) BD*( 1) C 48 - H 56 ( 38.20%) 0.6181* C 48 s( 23.54%)p 3.25( 76.39%)d 0.00( 0.07%) -0.0001 0.4852 0.0014 -0.0012 0.1714 -0.0130 -0.4769 -0.0006 -0.7119 0.0124 -0.0043 -0.0072 0.0201 -0.0058 0.0127 ( 61.80%) -0.7861* H 56 s(100.00%) 1.0000 0.0014 505. (0.01560) BD*( 1) C 49 - C 50 ( 50.27%) 0.7090* C 49 s( 26.63%)p 2.75( 73.33%)d 0.00( 0.04%) 0.0002 0.5160 -0.0063 0.0016 -0.1300 0.0110 0.4978 -0.0131 0.6841 0.0194 -0.0036 -0.0047 0.0163 -0.0061 0.0086 ( 49.73%) -0.7052* C 50 s( 26.95%)p 2.71( 73.01%)d 0.00( 0.04%) 0.0001 0.5191 -0.0059 0.0016 0.1310 0.0134 -0.4847 -0.0226 -0.6908 0.0071 -0.0025 -0.0037 0.0159 -0.0049 0.0101 506. (0.01525) BD*( 1) C 49 - H 53 ( 38.02%) 0.6166* C 49 s( 23.11%)p 3.32( 76.82%)d 0.00( 0.07%) 0.0001 -0.4807 -0.0086 0.0014 -0.7465 -0.0036 -0.2365 0.0201 0.3931 -0.0053 -0.0106 0.0173 0.0059 -0.0144 0.0055 ( 61.98%) -0.7873* H 53 s(100.00%) -1.0000 -0.0026 507. (0.01054) BD*( 1) C 49 - H 54 ( 38.27%) 0.6186* C 49 s( 23.33%)p 3.28( 76.61%)d 0.00( 0.07%) -0.0001 0.4830 0.0019 -0.0013 0.0888 0.0115 -0.8314 0.0109 0.2580 -0.0087 -0.0044 0.0010 -0.0129 -0.0198 -0.0097 ( 61.73%) -0.7857* H 54 s(100.00%) 1.0000 0.0014 508. (0.01566) BD*( 1) C 50 - H 51 ( 38.42%) 0.6198* C 50 s( 22.44%)p 3.45( 77.49%)d 0.00( 0.07%) -0.0002 0.4736 0.0078 -0.0015 -0.7115 0.0186 -0.2931 -0.0025 0.4268 0.0141 0.0123 -0.0178 -0.0073 0.0131 -0.0041 ( 61.58%) -0.7847* H 51 s(100.00%) 1.0000 0.0034 509. (0.01200) BD*( 1) C 50 - H 52 ( 37.55%) 0.6128* C 50 s( 23.98%)p 3.17( 75.95%)d 0.00( 0.07%) 0.0001 -0.4897 -0.0025 0.0012 -0.6782 0.0176 0.0663 0.0095 -0.5429 -0.0038 0.0026 -0.0216 0.0026 -0.0134 -0.0026 ( 62.45%) -0.7902* H 52 s(100.00%) -1.0000 -0.0020 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 ======================================================================================== 2. BD ( 1) C 1 - H 62 98.3 350.5 97.1 351.3 1.5 -- -- -- 3. BD ( 1) C 1 - H 63 54.2 242.6 53.3 242.0 1.0 -- -- -- 4. BD ( 1) C 1 - H 64 151.9 181.9 150.9 179.9 1.4 -- -- -- 5. BD ( 1) O 2 - C 3 115.1 70.7 116.1 70.1 1.1 66.1 251.4 1.3 6. BD ( 1) C 3 - C 4 58.2 103.0 55.3 105.4 3.5 120.1 281.7 2.0 7. BD ( 1) C 3 - C 8 152.4 5.9 153.0 355.4 4.8 28.5 193.8 3.8 8. BD ( 2) C 3 - C 8 152.4 5.9 62.8 354.6 90.1 62.9 354.3 90.0 9. BD ( 1) C 4 - C 5 112.3 71.9 110.3 72.9 2.1 64.4 250.4 3.6 10. BD ( 2) C 4 - C 5 112.3 71.9 116.5 173.9 90.2 63.0 354.4 90.3 11. BD ( 1) C 4 - C 17 25.3 187.7 26.3 187.0 1.1 156.0 8.3 1.3 12. BD ( 1) C 5 - C 6 152.3 7.1 151.2 17.0 4.8 27.1 178.7 3.9 13. BD ( 1) C 5 - O 12 55.8 105.1 56.8 104.0 1.3 125.1 285.9 1.2 14. BD ( 1) C 6 - C 7 120.6 281.9 123.2 284.0 3.2 62.1 99.9 3.2 15. BD ( 2) C 6 - C 7 120.6 281.9 117.1 174.4 89.9 117.0 174.2 89.9 17. BD ( 1) C 7 - C 8 69.0 253.0 71.7 254.6 3.1 113.7 71.3 3.1 21. BD ( 1) C 13 - H 14 45.2 114.3 44.4 115.2 1.0 -- -- -- 22. BD ( 1) C 13 - H 15 96.4 3.4 95.4 2.3 1.5 -- -- -- 23. BD ( 1) C 13 - H 16 150.0 152.1 149.4 154.8 1.5 -- -- -- 24. BD ( 1) C 17 - C 18 82.7 184.3 85.4 184.4 2.7 100.0 4.1 2.7 25. BD ( 2) C 17 - C 18 82.7 184.3 91.6 274.4 90.2 87.7 94.0 90.0 26. BD ( 1) C 17 - C 22 37.0 1.7 38.4 2.4 1.5 145.0 180.8 2.0 27. BD ( 1) C 18 - C 19 20.9 190.4 24.2 188.7 3.4 161.5 10.8 2.4 28. BD ( 1) C 18 - P 27 144.5 179.6 141.8 182.6 3.3 36.2 355.7 2.4 29. BD ( 1) C 19 - C 20 37.5 1.0 34.7 0.2 2.8 139.1 181.8 3.5 30. BD ( 2) C 19 - C 20 37.5 1.0 87.6 93.9 89.8 87.7 94.4 89.8 32. BD ( 1) C 20 - C 21 97.7 4.8 93.5 4.5 4.2 78.2 184.9 4.2 34. BD ( 1) C 21 - C 22 158.1 10.2 154.3 9.5 3.8 18.3 190.8 3.6 35. BD ( 2) C 21 - C 22 158.1 10.2 87.5 94.4 90.2 92.3 274.2 89.9 38. BD ( 1) P 27 - C 28 92.0 102.2 93.2 103.8 2.1 86.5 277.3 5.1 39. BD ( 1) P 27 - C 45 70.4 207.5 -- -- -- 109.0 28.9 1.5 40. BD ( 1) C 28 - C 29 45.2 149.0 43.7 154.0 3.9 133.6 327.8 1.4 41. BD ( 1) C 28 - C 33 156.0 136.9 157.5 144.0 3.2 25.1 315.9 1.2 43. BD ( 1) C 29 - C 30 94.2 95.1 92.9 94.9 1.3 84.2 274.5 1.7 46. BD ( 1) C 30 - C 31 155.9 137.2 154.0 136.5 1.9 22.3 319.6 2.0 47. BD ( 1) C 30 - H 40 78.5 25.5 77.8 26.2 1.0 -- -- -- 49. BD ( 1) C 31 - C 32 134.9 329.0 136.4 330.9 2.0 46.9 148.0 1.9 50. BD ( 1) C 31 - H 38 99.1 200.1 99.2 199.1 1.0 -- -- -- 52. BD ( 1) C 32 - C 33 86.1 275.2 87.8 275.3 1.7 95.2 94.5 1.4 53. BD ( 1) C 32 - H 36 84.4 24.8 85.3 25.3 1.1 -- -- -- 57. BD ( 1) C 45 - C 46 131.8 176.0 133.1 173.2 2.4 48.8 358.0 1.6 58. BD ( 1) C 45 - C 50 76.7 279.8 76.1 281.8 2.0 102.7 98.5 1.4 60. BD ( 1) C 46 - C 47 143.7 284.3 145.2 284.5 1.5 37.7 105.4 1.6 63. BD ( 1) C 47 - C 48 75.1 279.8 76.7 278.8 1.9 106.8 100.4 2.0 64. BD ( 1) C 47 - H 57 121.2 23.6 122.2 24.1 1.0 -- -- -- 66. BD ( 1) C 48 - C 49 49.2 354.4 50.3 352.2 2.0 131.3 176.8 1.9 67. BD ( 1) C 48 - H 55 65.7 204.4 66.5 205.1 1.1 -- -- -- 69. BD ( 1) C 49 - C 50 36.7 104.4 35.4 103.8 1.4 142.4 285.9 1.3 70. BD ( 1) C 49 - H 53 116.5 17.2 116.4 16.1 1.0 -- -- -- 107. LP ( 1) O 2 -- -- 26.4 183.5 -- -- -- -- 108. LP ( 2) O 2 -- -- 116.4 174.3 -- -- -- -- 109. LP ( 1) O 12 -- -- 27.4 189.6 -- -- -- -- 110. LP ( 2) O 12 -- -- 117.4 173.7 -- -- -- -- 111. LP ( 1) P 27 -- -- 146.7 315.1 -- -- -- -- 444. BD*( 2) C 3 - C 8 152.4 5.9 62.8 354.6 90.1 62.9 354.3 90.0 446. BD*( 2) C 4 - C 5 112.3 71.9 116.5 173.9 90.2 63.0 354.4 90.3 451. BD*( 2) C 6 - C 7 120.6 281.9 117.1 174.4 89.9 117.0 174.2 89.9 461. BD*( 2) C 17 - C 18 82.7 184.3 91.6 274.4 90.2 87.7 94.0 90.0 466. BD*( 2) C 19 - C 20 37.5 1.0 87.6 93.9 89.8 87.7 94.4 89.8 471. BD*( 2) C 21 - C 22 158.1 10.2 87.5 94.4 90.2 92.3 274.2 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 /132. RY*( 1) C 3 1.14 1.85 0.041 1. BD ( 1) C 1 - O 2 /133. RY*( 2) C 3 1.18 2.05 0.044 1. BD ( 1) C 1 - O 2 /442. BD*( 1) C 3 - C 4 2.78 1.39 0.056 2. BD ( 1) C 1 - H 62 /123. RY*( 2) O 2 0.69 1.63 0.030 3. BD ( 1) C 1 - H 63 /122. RY*( 1) O 2 0.82 1.74 0.034 3. BD ( 1) C 1 - H 63 /441. BD*( 1) O 2 - C 3 3.49 0.91 0.050 4. BD ( 1) C 1 - H 64 /123. RY*( 2) O 2 0.66 1.63 0.029 5. BD ( 1) O 2 - C 3 /113. RY*( 2) C 1 1.40 1.70 0.044 5. BD ( 1) O 2 - C 3 /142. RY*( 1) C 4 1.02 2.20 0.042 5. BD ( 1) O 2 - C 3 /439. BD*( 1) C 1 - H 63 0.63 1.34 0.026 5. BD ( 1) O 2 - C 3 /442. BD*( 1) C 3 - C 4 0.70 1.46 0.029 5. BD ( 1) O 2 - C 3 /443. BD*( 1) C 3 - C 8 0.71 1.46 0.029 5. BD ( 1) O 2 - C 3 /445. BD*( 1) C 4 - C 5 1.81 1.46 0.046 5. BD ( 1) O 2 - C 3 /453. BD*( 1) C 7 - C 8 1.03 1.48 0.035 6. BD ( 1) C 3 - C 4 /122. RY*( 1) O 2 0.61 1.90 0.031 6. BD ( 1) C 3 - C 4 /152. RY*( 1) C 5 1.26 1.73 0.042 6. BD ( 1) C 3 - C 4 /183. RY*( 2) C 8 1.13 1.52 0.037 6. BD ( 1) C 3 - C 4 /219. RY*( 2) C 17 1.00 1.51 0.035 6. BD ( 1) C 3 - C 4 /437. BD*( 1) C 1 - O 2 2.88 0.98 0.048 6. BD ( 1) C 3 - C 4 /443. BD*( 1) C 3 - C 8 3.57 1.25 0.060 6. BD ( 1) C 3 - C 4 /445. BD*( 1) C 4 - C 5 3.08 1.26 0.056 6. BD ( 1) C 3 - C 4 /447. BD*( 1) C 4 - C 17 2.74 1.15 0.050 6. BD ( 1) C 3 - C 4 /449. BD*( 1) C 5 - O 12 3.40 1.05 0.054 6. BD ( 1) C 3 - C 4 /455. BD*( 1) C 8 - H 9 2.07 1.16 0.044 6. BD ( 1) C 3 - C 4 /460. BD*( 1) C 17 - C 18 0.51 1.26 0.023 6. BD ( 1) C 3 - C 4 /461. BD*( 2) C 17 - C 18 0.99 0.73 0.026 6. BD ( 1) C 3 - C 4 /462. BD*( 1) C 17 - C 22 0.53 1.27 0.023 7. BD ( 1) C 3 - C 8 /142. RY*( 1) C 4 0.96 2.01 0.039 7. BD ( 1) C 3 - C 8 /144. RY*( 3) C 4 1.39 1.66 0.043 7. BD ( 1) C 3 - C 8 /172. RY*( 1) C 7 0.69 1.98 0.033 7. BD ( 1) C 3 - C 8 /173. RY*( 2) C 7 1.59 1.41 0.042 7. BD ( 1) C 3 - C 8 /442. BD*( 1) C 3 - C 4 4.28 1.27 0.066 7. BD ( 1) C 3 - C 8 /447. BD*( 1) C 4 - C 17 2.93 1.16 0.052 7. BD ( 1) C 3 - C 8 /453. BD*( 1) C 7 - C 8 2.75 1.29 0.053 7. BD ( 1) C 3 - C 8 /454. BD*( 1) C 7 - H 10 2.16 1.17 0.045 7. BD ( 1) C 3 - C 8 /455. BD*( 1) C 8 - H 9 1.29 1.17 0.035 8. BD ( 2) C 3 - C 8 /123. RY*( 2) O 2 0.66 1.35 0.029 8. BD ( 2) C 3 - C 8 /175. RY*( 4) C 7 1.62 0.98 0.039 8. BD ( 2) C 3 - C 8 /444. BD*( 2) C 3 - C 8 1.02 0.28 0.015 8. BD ( 2) C 3 - C 8 /446. BD*( 2) C 4 - C 5 15.67 0.28 0.061 8. BD ( 2) C 3 - C 8 /451. BD*( 2) C 6 - C 7 25.34 0.28 0.076 9. BD ( 1) C 4 - C 5 /132. RY*( 1) C 3 1.26 1.73 0.042 9. BD ( 1) C 4 - C 5 /163. RY*( 2) C 6 1.11 1.52 0.037 9. BD ( 1) C 4 - C 5 /195. RY*( 1) O 12 0.59 1.90 0.030 9. BD ( 1) C 4 - C 5 /219. RY*( 2) C 17 1.05 1.52 0.036 9. BD ( 1) C 4 - C 5 /441. BD*( 1) O 2 - C 3 3.28 1.07 0.053 9. BD ( 1) C 4 - C 5 /442. BD*( 1) C 3 - C 4 3.08 1.26 0.056 9. BD ( 1) C 4 - C 5 /447. BD*( 1) C 4 - C 17 2.76 1.16 0.050 9. BD ( 1) C 4 - C 5 /448. BD*( 1) C 5 - C 6 3.65 1.26 0.061 9. BD ( 1) C 4 - C 5 /452. BD*( 1) C 6 - H 11 2.06 1.16 0.044 9. BD ( 1) C 4 - C 5 /456. BD*( 1) O 12 - C 13 2.82 0.98 0.047 9. BD ( 1) C 4 - C 5 /460. BD*( 1) C 17 - C 18 0.80 1.26 0.028 9. BD ( 1) C 4 - C 5 /461. BD*( 2) C 17 - C 18 0.90 0.74 0.025 10. BD ( 2) C 4 - C 5 /136. RY*( 5) C 3 0.65 2.18 0.037 10. BD ( 2) C 4 - C 5 /137. RY*( 6) C 3 0.56 0.95 0.023 10. BD ( 2) C 4 - C 5 /164. RY*( 3) C 6 0.63 1.01 0.025 10. BD ( 2) C 4 - C 5 /165. RY*( 4) C 6 0.58 2.10 0.034 10. BD ( 2) C 4 - C 5 /196. RY*( 2) O 12 0.54 1.37 0.027 10. BD ( 2) C 4 - C 5 /444. BD*( 2) C 3 - C 8 23.91 0.28 0.074 10. BD ( 2) C 4 - C 5 /446. BD*( 2) C 4 - C 5 1.58 0.28 0.019 10. BD ( 2) C 4 - C 5 /451. BD*( 2) C 6 - C 7 16.36 0.28 0.061 10. BD ( 2) C 4 - C 5 /460. BD*( 1) C 17 - C 18 3.06 0.82 0.049 10. BD ( 2) C 4 - C 5 /462. BD*( 1) C 17 - C 22 2.65 0.83 0.046 10. BD ( 2) C 4 - C 5 /475. BD*( 1) P 27 - C 45 0.70 0.44 0.017 11. BD ( 1) C 4 - C 17 /132. RY*( 1) C 3 0.98 1.66 0.036 11. BD ( 1) C 4 - C 17 /152. RY*( 1) C 5 0.97 1.66 0.036 11. BD ( 1) C 4 - C 17 /228. RY*( 1) C 18 1.48 1.86 0.047 11. BD ( 1) C 4 - C 17 /268. RY*( 1) C 22 1.30 1.90 0.045 11. BD ( 1) C 4 - C 17 /442. BD*( 1) C 3 - C 4 2.59 1.19 0.050 11. BD ( 1) C 4 - C 17 /443. BD*( 1) C 3 - C 8 2.81 1.19 0.052 11. BD ( 1) C 4 - C 17 /445. BD*( 1) C 4 - C 5 2.62 1.19 0.050 11. BD ( 1) C 4 - C 17 /448. BD*( 1) C 5 - C 6 2.84 1.18 0.052 11. BD ( 1) C 4 - C 17 /460. BD*( 1) C 17 - C 18 2.66 1.19 0.050 11. BD ( 1) C 4 - C 17 /462. BD*( 1) C 17 - C 22 2.05 1.20 0.044 11. BD ( 1) C 4 - C 17 /463. BD*( 1) C 18 - C 19 2.07 1.20 0.045 11. BD ( 1) C 4 - C 17 /470. BD*( 1) C 21 - C 22 2.38 1.21 0.048 12. BD ( 1) C 5 - C 6 /142. RY*( 1) C 4 0.89 2.01 0.038 12. BD ( 1) C 5 - C 6 /144. RY*( 3) C 4 1.18 1.66 0.040 12. BD ( 1) C 5 - C 6 /172. RY*( 1) C 7 0.71 1.98 0.034 12. BD ( 1) C 5 - C 6 /173. RY*( 2) C 7 1.57 1.41 0.042 12. BD ( 1) C 5 - C 6 /445. BD*( 1) C 4 - C 5 4.34 1.27 0.066 12. BD ( 1) C 5 - C 6 /447. BD*( 1) C 4 - C 17 2.96 1.16 0.053 12. BD ( 1) C 5 - C 6 /450. BD*( 1) C 6 - C 7 2.75 1.29 0.053 12. BD ( 1) C 5 - C 6 /452. BD*( 1) C 6 - H 11 1.29 1.17 0.035 12. BD ( 1) C 5 - C 6 /454. BD*( 1) C 7 - H 10 2.16 1.17 0.045 13. BD ( 1) C 5 - O 12 /142. RY*( 1) C 4 1.02 2.20 0.042 13. BD ( 1) C 5 - O 12 /152. RY*( 1) C 5 0.50 1.93 0.028 13. BD ( 1) C 5 - O 12 /206. RY*( 2) C 13 1.29 1.78 0.043 13. BD ( 1) C 5 - O 12 /442. BD*( 1) C 3 - C 4 1.81 1.46 0.046 13. BD ( 1) C 5 - O 12 /445. BD*( 1) C 4 - C 5 0.67 1.46 0.028 13. BD ( 1) C 5 - O 12 /448. BD*( 1) C 5 - C 6 0.67 1.45 0.028 13. BD ( 1) C 5 - O 12 /450. BD*( 1) C 6 - C 7 1.02 1.48 0.035 13. BD ( 1) C 5 - O 12 /457. BD*( 1) C 13 - H 14 0.64 1.34 0.026 14. BD ( 1) C 6 - C 7 /153. RY*( 2) C 5 2.10 1.92 0.057 14. BD ( 1) C 6 - C 7 /182. RY*( 1) C 8 0.89 1.98 0.038 14. BD ( 1) C 6 - C 7 /183. RY*( 2) C 8 1.03 1.52 0.035 14. BD ( 1) C 6 - C 7 /448. BD*( 1) C 5 - C 6 3.01 1.25 0.055 14. BD ( 1) C 6 - C 7 /449. BD*( 1) C 5 - O 12 4.74 1.06 0.063 14. BD ( 1) C 6 - C 7 /452. BD*( 1) C 6 - H 11 1.53 1.16 0.038 14. BD ( 1) C 6 - C 7 /453. BD*( 1) C 7 - C 8 2.74 1.28 0.053 14. BD ( 1) C 6 - C 7 /454. BD*( 1) C 7 - H 10 1.11 1.16 0.032 14. BD ( 1) C 6 - C 7 /455. BD*( 1) C 8 - H 9 2.30 1.16 0.046 15. BD ( 2) C 6 - C 7 /156. RY*( 5) C 5 0.56 2.18 0.034 15. BD ( 2) C 6 - C 7 /157. RY*( 6) C 5 0.56 0.93 0.022 15. BD ( 2) C 6 - C 7 /184. RY*( 3) C 8 1.47 0.94 0.036 15. BD ( 2) C 6 - C 7 /444. BD*( 2) C 3 - C 8 14.54 0.28 0.059 15. BD ( 2) C 6 - C 7 /446. BD*( 2) C 4 - C 5 23.27 0.28 0.075 16. BD ( 1) C 6 - H 11 /152. RY*( 1) C 5 0.75 1.57 0.031 16. BD ( 1) C 6 - H 11 /172. RY*( 1) C 7 1.29 1.81 0.043 16. BD ( 1) C 6 - H 11 /445. BD*( 1) C 4 - C 5 4.05 1.09 0.060 16. BD ( 1) C 6 - H 11 /448. BD*( 1) C 5 - C 6 0.97 1.09 0.029 16. BD ( 1) C 6 - H 11 /449. BD*( 1) C 5 - O 12 0.51 0.89 0.019 16. BD ( 1) C 6 - H 11 /450. BD*( 1) C 6 - C 7 1.11 1.12 0.031 16. BD ( 1) C 6 - H 11 /453. BD*( 1) C 7 - C 8 3.56 1.12 0.056 17. BD ( 1) C 7 - C 8 /133. RY*( 2) C 3 2.12 1.92 0.057 17. BD ( 1) C 7 - C 8 /162. RY*( 1) C 6 0.84 1.98 0.037 17. BD ( 1) C 7 - C 8 /163. RY*( 2) C 6 1.07 1.52 0.036 17. BD ( 1) C 7 - C 8 /441. BD*( 1) O 2 - C 3 4.71 1.07 0.063 17. BD ( 1) C 7 - C 8 /443. BD*( 1) C 3 - C 8 2.99 1.25 0.055 17. BD ( 1) C 7 - C 8 /450. BD*( 1) C 6 - C 7 2.75 1.28 0.053 17. BD ( 1) C 7 - C 8 /452. BD*( 1) C 6 - H 11 2.33 1.16 0.046 17. BD ( 1) C 7 - C 8 /454. BD*( 1) C 7 - H 10 1.10 1.16 0.032 17. BD ( 1) C 7 - C 8 /455. BD*( 1) C 8 - H 9 1.52 1.16 0.038 18. BD ( 1) C 7 - H 10 /162. RY*( 1) C 6 1.07 1.81 0.039 18. BD ( 1) C 7 - H 10 /182. RY*( 1) C 8 1.07 1.81 0.040 18. BD ( 1) C 7 - H 10 /443. BD*( 1) C 3 - C 8 3.82 1.09 0.058 18. BD ( 1) C 7 - H 10 /448. BD*( 1) C 5 - C 6 3.84 1.08 0.058 18. BD ( 1) C 7 - H 10 /450. BD*( 1) C 6 - C 7 0.83 1.11 0.027 18. BD ( 1) C 7 - H 10 /453. BD*( 1) C 7 - C 8 0.83 1.11 0.027 19. BD ( 1) C 8 - H 9 /132. RY*( 1) C 3 0.76 1.56 0.031 19. BD ( 1) C 8 - H 9 /172. RY*( 1) C 7 1.28 1.81 0.043 19. BD ( 1) C 8 - H 9 /441. BD*( 1) O 2 - C 3 0.51 0.90 0.019 19. BD ( 1) C 8 - H 9 /442. BD*( 1) C 3 - C 4 4.06 1.09 0.060 19. BD ( 1) C 8 - H 9 /443. BD*( 1) C 3 - C 8 0.98 1.09 0.029 19. BD ( 1) C 8 - H 9 /450. BD*( 1) C 6 - C 7 3.58 1.12 0.057 19. BD ( 1) C 8 - H 9 /453. BD*( 1) C 7 - C 8 1.09 1.12 0.031 20. BD ( 1) O 12 - C 13 /152. RY*( 1) C 5 1.20 1.86 0.042 20. BD ( 1) O 12 - C 13 /153. RY*( 2) C 5 1.15 2.05 0.043 20. BD ( 1) O 12 - C 13 /445. BD*( 1) C 4 - C 5 2.71 1.39 0.055 21. BD ( 1) C 13 - H 14 /195. RY*( 1) O 12 0.77 1.74 0.033 21. BD ( 1) C 13 - H 14 /449. BD*( 1) C 5 - O 12 3.50 0.90 0.050 22. BD ( 1) C 13 - H 15 /196. RY*( 2) O 12 0.68 1.66 0.030 23. BD ( 1) C 13 - H 16 /196. RY*( 2) O 12 0.58 1.66 0.028 24. BD ( 1) C 17 - C 18 /143. RY*( 2) C 4 0.79 1.59 0.032 24. BD ( 1) C 17 - C 18 /238. RY*( 1) C 19 0.81 1.95 0.036 24. BD ( 1) C 17 - C 18 /239. RY*( 2) C 19 0.88 1.52 0.033 24. BD ( 1) C 17 - C 18 /269. RY*( 2) C 22 0.72 1.47 0.029 24. BD ( 1) C 17 - C 18 /445. BD*( 1) C 4 - C 5 0.71 1.25 0.027 24. BD ( 1) C 17 - C 18 /446. BD*( 2) C 4 - C 5 0.65 0.71 0.021 24. BD ( 1) C 17 - C 18 /447. BD*( 1) C 4 - C 17 2.68 1.14 0.049 24. BD ( 1) C 17 - C 18 /462. BD*( 1) C 17 - C 22 3.61 1.26 0.060 24. BD ( 1) C 17 - C 18 /463. BD*( 1) C 18 - C 19 3.27 1.26 0.057 24. BD ( 1) C 17 - C 18 /464. BD*( 1) C 18 - P 27 1.13 0.91 0.029 24. BD ( 1) C 17 - C 18 /467. BD*( 1) C 19 - H 26 2.31 1.16 0.046 24. BD ( 1) C 17 - C 18 /473. BD*( 1) C 22 - H 23 1.87 1.16 0.042 25. BD ( 2) C 17 - C 18 /240. RY*( 3) C 19 1.48 1.20 0.042 25. BD ( 2) C 17 - C 18 /271. RY*( 4) C 22 1.56 1.22 0.043 25. BD ( 2) C 17 - C 18 /282. RY*( 1) P 27 0.60 0.94 0.023 25. BD ( 2) C 17 - C 18 /442. BD*( 1) C 3 - C 4 2.74 0.80 0.046 25. BD ( 2) C 17 - C 18 /445. BD*( 1) C 4 - C 5 2.77 0.80 0.046 25. BD ( 2) C 17 - C 18 /466. BD*( 2) C 19 - C 20 21.00 0.27 0.068 25. BD ( 2) C 17 - C 18 /471. BD*( 2) C 21 - C 22 19.59 0.28 0.066 25. BD ( 2) C 17 - C 18 /474. BD*( 1) P 27 - C 28 2.77 0.44 0.034 26. BD ( 1) C 17 - C 22 /143. RY*( 2) C 4 1.06 1.59 0.037 26. BD ( 1) C 17 - C 22 /228. RY*( 1) C 18 0.62 1.92 0.031 26. BD ( 1) C 17 - C 22 /229. RY*( 2) C 18 0.69 1.56 0.030 26. BD ( 1) C 17 - C 22 /258. RY*( 1) C 21 0.70 1.96 0.033 26. BD ( 1) C 17 - C 22 /259. RY*( 2) C 21 1.59 1.39 0.042 26. BD ( 1) C 17 - C 22 /442. BD*( 1) C 3 - C 4 0.73 1.24 0.027 26. BD ( 1) C 17 - C 22 /446. BD*( 2) C 4 - C 5 1.22 0.71 0.029 26. BD ( 1) C 17 - C 22 /447. BD*( 1) C 4 - C 17 2.28 1.14 0.046 26. BD ( 1) C 17 - C 22 /460. BD*( 1) C 17 - C 18 4.01 1.25 0.063 26. BD ( 1) C 17 - C 22 /464. BD*( 1) C 18 - P 27 3.22 0.91 0.048 26. BD ( 1) C 17 - C 22 /470. BD*( 1) C 21 - C 22 2.63 1.27 0.052 26. BD ( 1) C 17 - C 22 /472. BD*( 1) C 21 - H 24 2.13 1.15 0.044 26. BD ( 1) C 17 - C 22 /473. BD*( 1) C 22 - H 23 1.11 1.15 0.032 27. BD ( 1) C 18 - C 19 /218. RY*( 1) C 17 1.28 1.99 0.045 27. BD ( 1) C 18 - C 19 /220. RY*( 3) C 17 0.94 1.69 0.036 27. BD ( 1) C 18 - C 19 /248. RY*( 1) C 20 0.60 1.96 0.031 27. BD ( 1) C 18 - C 19 /249. RY*( 2) C 20 1.46 1.39 0.040 27. BD ( 1) C 18 - C 19 /447. BD*( 1) C 4 - C 17 3.64 1.15 0.058 27. BD ( 1) C 18 - C 19 /460. BD*( 1) C 17 - C 18 3.81 1.26 0.062 27. BD ( 1) C 18 - C 19 /464. BD*( 1) C 18 - P 27 1.24 0.92 0.030 27. BD ( 1) C 18 - C 19 /465. BD*( 1) C 19 - C 20 3.04 1.28 0.056 27. BD ( 1) C 18 - C 19 /467. BD*( 1) C 19 - H 26 1.38 1.17 0.036 27. BD ( 1) C 18 - C 19 /469. BD*( 1) C 20 - H 25 1.98 1.16 0.043 28. BD ( 1) C 18 - P 27 /218. RY*( 1) C 17 3.12 1.83 0.068 28. BD ( 1) C 18 - P 27 /238. RY*( 1) C 19 1.86 1.80 0.052 28. BD ( 1) C 18 - P 27 /293. RY*( 2) C 28 0.56 1.76 0.028 28. BD ( 1) C 18 - P 27 /460. BD*( 1) C 17 - C 18 1.15 1.10 0.032 28. BD ( 1) C 18 - P 27 /462. BD*( 1) C 17 - C 22 4.27 1.11 0.062 28. BD ( 1) C 18 - P 27 /463. BD*( 1) C 18 - C 19 1.75 1.10 0.039 28. BD ( 1) C 18 - P 27 /465. BD*( 1) C 19 - C 20 3.48 1.11 0.056 28. BD ( 1) C 18 - P 27 /474. BD*( 1) P 27 - C 28 0.80 0.72 0.021 28. BD ( 1) C 18 - P 27 /475. BD*( 1) P 27 - C 45 1.00 0.72 0.024 28. BD ( 1) C 18 - P 27 /477. BD*( 1) C 28 - C 33 1.42 0.90 0.032 28. BD ( 1) C 18 - P 27 /493. BD*( 1) C 45 - C 46 1.25 0.90 0.030 29. BD ( 1) C 19 - C 20 /228. RY*( 1) C 18 0.79 1.93 0.035 29. BD ( 1) C 19 - C 20 /229. RY*( 2) C 18 1.50 1.57 0.044 29. BD ( 1) C 19 - C 20 /258. RY*( 1) C 21 0.68 1.97 0.033 29. BD ( 1) C 19 - C 20 /259. RY*( 2) C 21 1.42 1.40 0.040 29. BD ( 1) C 19 - C 20 /463. BD*( 1) C 18 - C 19 3.44 1.26 0.059 29. BD ( 1) C 19 - C 20 /464. BD*( 1) C 18 - P 27 3.24 0.92 0.049 29. BD ( 1) C 19 - C 20 /467. BD*( 1) C 19 - H 26 1.22 1.17 0.034 29. BD ( 1) C 19 - C 20 /468. BD*( 1) C 20 - C 21 2.58 1.27 0.051 29. BD ( 1) C 19 - C 20 /469. BD*( 1) C 20 - H 25 1.16 1.16 0.033 29. BD ( 1) C 19 - C 20 /472. BD*( 1) C 21 - H 24 2.41 1.16 0.047 30. BD ( 2) C 19 - C 20 /261. RY*( 4) C 21 1.66 1.09 0.042 30. BD ( 2) C 19 - C 20 /461. BD*( 2) C 17 - C 18 18.22 0.29 0.065 30. BD ( 2) C 19 - C 20 /471. BD*( 2) C 21 - C 22 19.86 0.29 0.067 31. BD ( 1) C 19 - H 26 /228. RY*( 1) C 18 1.13 1.76 0.040 31. BD ( 1) C 19 - H 26 /248. RY*( 1) C 20 1.20 1.79 0.042 31. BD ( 1) C 19 - H 26 /460. BD*( 1) C 17 - C 18 3.58 1.09 0.056 31. BD ( 1) C 19 - H 26 /463. BD*( 1) C 18 - C 19 1.26 1.09 0.033 31. BD ( 1) C 19 - H 26 /465. BD*( 1) C 19 - C 20 0.77 1.11 0.026 31. BD ( 1) C 19 - H 26 /468. BD*( 1) C 20 - C 21 3.54 1.10 0.056 32. BD ( 1) C 20 - C 21 /238. RY*( 1) C 19 0.58 1.96 0.030 32. BD ( 1) C 20 - C 21 /239. RY*( 2) C 19 1.66 1.52 0.045 32. BD ( 1) C 20 - C 21 /268. RY*( 1) C 22 0.87 1.96 0.037 32. BD ( 1) C 20 - C 21 /269. RY*( 2) C 22 1.22 1.48 0.038 32. BD ( 1) C 20 - C 21 /465. BD*( 1) C 19 - C 20 2.60 1.28 0.051 32. BD ( 1) C 20 - C 21 /467. BD*( 1) C 19 - H 26 2.28 1.17 0.046 32. BD ( 1) C 20 - C 21 /469. BD*( 1) C 20 - H 25 1.15 1.16 0.033 32. BD ( 1) C 20 - C 21 /470. BD*( 1) C 21 - C 22 2.60 1.28 0.051 32. BD ( 1) C 20 - C 21 /472. BD*( 1) C 21 - H 24 1.15 1.16 0.033 32. BD ( 1) C 20 - C 21 /473. BD*( 1) C 22 - H 23 2.39 1.16 0.047 33. BD ( 1) C 20 - H 25 /238. RY*( 1) C 19 1.08 1.79 0.039 33. BD ( 1) C 20 - H 25 /258. RY*( 1) C 21 1.10 1.80 0.040 33. BD ( 1) C 20 - H 25 /463. BD*( 1) C 18 - C 19 4.00 1.09 0.059 33. BD ( 1) C 20 - H 25 /465. BD*( 1) C 19 - C 20 0.87 1.11 0.028 33. BD ( 1) C 20 - H 25 /468. BD*( 1) C 20 - C 21 0.77 1.10 0.026 33. BD ( 1) C 20 - H 25 /470. BD*( 1) C 21 - C 22 3.39 1.11 0.055 34. BD ( 1) C 21 - C 22 /218. RY*( 1) C 17 0.96 1.99 0.039 34. BD ( 1) C 21 - C 22 /220. RY*( 3) C 17 2.17 1.69 0.054 34. BD ( 1) C 21 - C 22 /248. RY*( 1) C 20 0.71 1.96 0.033 34. BD ( 1) C 21 - C 22 /249. RY*( 2) C 20 1.34 1.39 0.039 34. BD ( 1) C 21 - C 22 /447. BD*( 1) C 4 - C 17 3.00 1.15 0.053 34. BD ( 1) C 21 - C 22 /462. BD*( 1) C 17 - C 22 3.02 1.27 0.055 34. BD ( 1) C 21 - C 22 /468. BD*( 1) C 20 - C 21 2.60 1.27 0.051 34. BD ( 1) C 21 - C 22 /469. BD*( 1) C 20 - H 25 2.48 1.16 0.048 34. BD ( 1) C 21 - C 22 /472. BD*( 1) C 21 - H 24 1.13 1.16 0.032 34. BD ( 1) C 21 - C 22 /473. BD*( 1) C 22 - H 23 1.18 1.16 0.033 35. BD ( 2) C 21 - C 22 /251. RY*( 4) C 20 1.61 1.00 0.039 35. BD ( 2) C 21 - C 22 /271. RY*( 4) C 22 0.51 1.23 0.024 35. BD ( 2) C 21 - C 22 /461. BD*( 2) C 17 - C 18 21.27 0.28 0.070 35. BD ( 2) C 21 - C 22 /466. BD*( 2) C 19 - C 20 20.56 0.28 0.068 36. BD ( 1) C 21 - H 24 /248. RY*( 1) C 20 1.11 1.80 0.040 36. BD ( 1) C 21 - H 24 /268. RY*( 1) C 22 1.07 1.79 0.039 36. BD ( 1) C 21 - H 24 /462. BD*( 1) C 17 - C 22 3.74 1.10 0.057 36. BD ( 1) C 21 - H 24 /465. BD*( 1) C 19 - C 20 3.48 1.11 0.055 36. BD ( 1) C 21 - H 24 /468. BD*( 1) C 20 - C 21 0.78 1.11 0.026 36. BD ( 1) C 21 - H 24 /470. BD*( 1) C 21 - C 22 0.84 1.11 0.027 37. BD ( 1) C 22 - H 23 /218. RY*( 1) C 17 1.58 1.81 0.048 37. BD ( 1) C 22 - H 23 /258. RY*( 1) C 21 1.04 1.79 0.039 37. BD ( 1) C 22 - H 23 /460. BD*( 1) C 17 - C 18 4.33 1.08 0.061 37. BD ( 1) C 22 - H 23 /462. BD*( 1) C 17 - C 22 1.01 1.09 0.030 37. BD ( 1) C 22 - H 23 /468. BD*( 1) C 20 - C 21 3.48 1.10 0.055 37. BD ( 1) C 22 - H 23 /470. BD*( 1) C 21 - C 22 0.82 1.10 0.027 38. BD ( 1) P 27 - C 28 /228. RY*( 1) C 18 0.56 1.73 0.028 38. BD ( 1) P 27 - C 28 /230. RY*( 3) C 18 0.53 1.59 0.026 38. BD ( 1) P 27 - C 28 /303. RY*( 2) C 29 1.04 1.50 0.036 38. BD ( 1) P 27 - C 28 /343. RY*( 2) C 33 1.17 1.46 0.037 38. BD ( 1) P 27 - C 28 /461. BD*( 2) C 17 - C 18 2.16 0.53 0.033 38. BD ( 1) P 27 - C 28 /464. BD*( 1) C 18 - P 27 1.02 0.72 0.024 38. BD ( 1) P 27 - C 28 /475. BD*( 1) P 27 - C 45 0.98 0.69 0.023 38. BD ( 1) P 27 - C 28 /476. BD*( 1) C 28 - C 29 0.70 0.88 0.022 38. BD ( 1) P 27 - C 28 /479. BD*( 1) C 29 - C 30 2.52 0.88 0.042 38. BD ( 1) P 27 - C 28 /488. BD*( 1) C 32 - C 33 3.00 0.88 0.046 38. BD ( 1) P 27 - C 28 /494. BD*( 1) C 45 - C 50 1.28 0.86 0.030 39. BD ( 1) P 27 - C 45 /373. RY*( 1) C 46 0.92 1.61 0.035 39. BD ( 1) P 27 - C 45 /413. RY*( 1) C 50 0.88 1.61 0.034 39. BD ( 1) P 27 - C 45 /460. BD*( 1) C 17 - C 18 1.78 1.07 0.039 39. BD ( 1) P 27 - C 45 /464. BD*( 1) C 18 - P 27 1.10 0.73 0.025 39. BD ( 1) P 27 - C 45 /474. BD*( 1) P 27 - C 28 1.37 0.70 0.028 39. BD ( 1) P 27 - C 45 /478. BD*( 1) C 28 - H 44 0.70 0.96 0.023 39. BD ( 1) P 27 - C 45 /495. BD*( 1) C 45 - H 61 0.57 0.96 0.021 39. BD ( 1) P 27 - C 45 /498. BD*( 1) C 46 - H 60 2.07 0.94 0.040 39. BD ( 1) P 27 - C 45 /508. BD*( 1) C 50 - H 51 2.09 0.94 0.040 40. BD ( 1) C 28 - C 29 /312. RY*( 1) C 30 0.89 1.70 0.035 40. BD ( 1) C 28 - C 29 /342. RY*( 1) C 33 0.99 1.67 0.037 40. BD ( 1) C 28 - C 29 /477. BD*( 1) C 28 - C 33 0.86 0.96 0.026 40. BD ( 1) C 28 - C 29 /478. BD*( 1) C 28 - H 44 0.74 1.04 0.025 40. BD ( 1) C 28 - C 29 /479. BD*( 1) C 29 - C 30 0.74 0.97 0.024 40. BD ( 1) C 28 - C 29 /480. BD*( 1) C 29 - H 42 0.55 1.03 0.021 40. BD ( 1) C 28 - C 29 /481. BD*( 1) C 29 - H 43 0.66 1.05 0.023 40. BD ( 1) C 28 - C 29 /484. BD*( 1) C 30 - H 41 1.48 1.04 0.035 40. BD ( 1) C 28 - C 29 /491. BD*( 1) C 33 - H 34 1.55 1.05 0.036 41. BD ( 1) C 28 - C 33 /282. RY*( 1) P 27 0.60 1.28 0.025 41. BD ( 1) C 28 - C 33 /302. RY*( 1) C 29 1.03 1.67 0.037 41. BD ( 1) C 28 - C 33 /332. RY*( 1) C 32 0.88 1.70 0.035 41. BD ( 1) C 28 - C 33 /476. BD*( 1) C 28 - C 29 0.83 0.96 0.025 41. BD ( 1) C 28 - C 33 /478. BD*( 1) C 28 - H 44 0.68 1.04 0.024 41. BD ( 1) C 28 - C 33 /481. BD*( 1) C 29 - H 43 1.66 1.05 0.037 41. BD ( 1) C 28 - C 33 /488. BD*( 1) C 32 - C 33 0.69 0.97 0.023 41. BD ( 1) C 28 - C 33 /490. BD*( 1) C 32 - H 37 1.53 1.04 0.036 41. BD ( 1) C 28 - C 33 /491. BD*( 1) C 33 - H 34 0.59 1.05 0.022 41. BD ( 1) C 28 - C 33 /492. BD*( 1) C 33 - H 35 0.56 1.03 0.022 42. BD ( 1) C 28 - H 44 /283. RY*( 2) P 27 0.83 1.36 0.030 42. BD ( 1) C 28 - H 44 /464. BD*( 1) C 18 - P 27 0.64 0.71 0.019 42. BD ( 1) C 28 - H 44 /475. BD*( 1) P 27 - C 45 1.41 0.67 0.028 42. BD ( 1) C 28 - H 44 /480. BD*( 1) C 29 - H 42 2.92 0.93 0.047 42. BD ( 1) C 28 - H 44 /492. BD*( 1) C 33 - H 35 2.93 0.93 0.047 43. BD ( 1) C 29 - C 30 /292. RY*( 1) C 28 0.76 1.73 0.033 43. BD ( 1) C 29 - C 30 /322. RY*( 1) C 31 0.88 1.70 0.035 43. BD ( 1) C 29 - C 30 /474. BD*( 1) P 27 - C 28 2.92 0.78 0.043 43. BD ( 1) C 29 - C 30 /476. BD*( 1) C 28 - C 29 1.02 0.96 0.028 43. BD ( 1) C 29 - C 30 /481. BD*( 1) C 29 - H 43 0.62 1.05 0.023 43. BD ( 1) C 29 - C 30 /482. BD*( 1) C 30 - C 31 0.66 0.97 0.023 43. BD ( 1) C 29 - C 30 /484. BD*( 1) C 30 - H 41 0.55 1.04 0.021 43. BD ( 1) C 29 - C 30 /487. BD*( 1) C 31 - H 39 1.73 1.04 0.038 44. BD ( 1) C 29 - H 42 /294. RY*( 3) C 28 0.56 1.31 0.024 44. BD ( 1) C 29 - H 42 /478. BD*( 1) C 28 - H 44 2.35 0.94 0.042 44. BD ( 1) C 29 - H 42 /483. BD*( 1) C 30 - H 40 2.62 0.93 0.044 45. BD ( 1) C 29 - H 43 /313. RY*( 2) C 30 0.61 1.55 0.028 45. BD ( 1) C 29 - H 43 /477. BD*( 1) C 28 - C 33 3.09 0.86 0.046 45. BD ( 1) C 29 - H 43 /482. BD*( 1) C 30 - C 31 3.09 0.87 0.046 46. BD ( 1) C 30 - C 31 /302. RY*( 1) C 29 0.83 1.67 0.033 46. BD ( 1) C 30 - C 31 /332. RY*( 1) C 32 0.89 1.70 0.035 46. BD ( 1) C 30 - C 31 /479. BD*( 1) C 29 - C 30 0.68 0.97 0.023 46. BD ( 1) C 30 - C 31 /481. BD*( 1) C 29 - H 43 1.62 1.05 0.037 46. BD ( 1) C 30 - C 31 /484. BD*( 1) C 30 - H 41 0.57 1.04 0.022 46. BD ( 1) C 30 - C 31 /485. BD*( 1) C 31 - C 32 0.69 0.97 0.023 46. BD ( 1) C 30 - C 31 /487. BD*( 1) C 31 - H 39 0.57 1.04 0.022 46. BD ( 1) C 30 - C 31 /490. BD*( 1) C 32 - H 37 1.76 1.04 0.038 47. BD ( 1) C 30 - H 40 /480. BD*( 1) C 29 - H 42 2.61 0.93 0.044 47. BD ( 1) C 30 - H 40 /486. BD*( 1) C 31 - H 38 2.73 0.93 0.045 48. BD ( 1) C 30 - H 41 /304. RY*( 3) C 29 0.55 1.42 0.025 48. BD ( 1) C 30 - H 41 /323. RY*( 2) C 31 0.56 1.57 0.027 48. BD ( 1) C 30 - H 41 /476. BD*( 1) C 28 - C 29 3.29 0.87 0.048 48. BD ( 1) C 30 - H 41 /485. BD*( 1) C 31 - C 32 3.08 0.87 0.046 49. BD ( 1) C 31 - C 32 /312. RY*( 1) C 30 0.91 1.70 0.035 49. BD ( 1) C 31 - C 32 /342. RY*( 1) C 33 0.79 1.67 0.033 49. BD ( 1) C 31 - C 32 /482. BD*( 1) C 30 - C 31 0.68 0.97 0.023 49. BD ( 1) C 31 - C 32 /484. BD*( 1) C 30 - H 41 1.75 1.04 0.038 49. BD ( 1) C 31 - C 32 /487. BD*( 1) C 31 - H 39 0.57 1.04 0.022 49. BD ( 1) C 31 - C 32 /488. BD*( 1) C 32 - C 33 0.69 0.97 0.023 49. BD ( 1) C 31 - C 32 /490. BD*( 1) C 32 - H 37 0.57 1.04 0.022 49. BD ( 1) C 31 - C 32 /491. BD*( 1) C 33 - H 34 1.64 1.05 0.037 50. BD ( 1) C 31 - H 38 /483. BD*( 1) C 30 - H 40 2.73 0.93 0.045 50. BD ( 1) C 31 - H 38 /489. BD*( 1) C 32 - H 36 2.75 0.93 0.045 51. BD ( 1) C 31 - H 39 /313. RY*( 2) C 30 0.54 1.55 0.026 51. BD ( 1) C 31 - H 39 /333. RY*( 2) C 32 0.55 1.55 0.026 51. BD ( 1) C 31 - H 39 /479. BD*( 1) C 29 - C 30 3.10 0.88 0.047 51. BD ( 1) C 31 - H 39 /488. BD*( 1) C 32 - C 33 3.11 0.88 0.047 52. BD ( 1) C 32 - C 33 /292. RY*( 1) C 28 0.63 1.73 0.029 52. BD ( 1) C 32 - C 33 /322. RY*( 1) C 31 0.88 1.71 0.035 52. BD ( 1) C 32 - C 33 /474. BD*( 1) P 27 - C 28 2.46 0.78 0.039 52. BD ( 1) C 32 - C 33 /477. BD*( 1) C 28 - C 33 0.95 0.96 0.027 52. BD ( 1) C 32 - C 33 /485. BD*( 1) C 31 - C 32 0.69 0.97 0.023 52. BD ( 1) C 32 - C 33 /487. BD*( 1) C 31 - H 39 1.72 1.04 0.038 52. BD ( 1) C 32 - C 33 /490. BD*( 1) C 32 - H 37 0.56 1.04 0.022 52. BD ( 1) C 32 - C 33 /491. BD*( 1) C 33 - H 34 0.56 1.05 0.022 53. BD ( 1) C 32 - H 36 /486. BD*( 1) C 31 - H 38 2.73 0.93 0.045 53. BD ( 1) C 32 - H 36 /492. BD*( 1) C 33 - H 35 2.63 0.94 0.044 54. BD ( 1) C 32 - H 37 /323. RY*( 2) C 31 0.57 1.57 0.027 54. BD ( 1) C 32 - H 37 /477. BD*( 1) C 28 - C 33 3.26 0.86 0.047 54. BD ( 1) C 32 - H 37 /482. BD*( 1) C 30 - C 31 3.07 0.88 0.046 55. BD ( 1) C 33 - H 34 /333. RY*( 2) C 32 0.58 1.55 0.027 55. BD ( 1) C 33 - H 34 /476. BD*( 1) C 28 - C 29 2.98 0.87 0.045 55. BD ( 1) C 33 - H 34 /485. BD*( 1) C 31 - C 32 3.12 0.87 0.047 56. BD ( 1) C 33 - H 35 /294. RY*( 3) C 28 0.53 1.31 0.024 56. BD ( 1) C 33 - H 35 /478. BD*( 1) C 28 - H 44 2.23 0.94 0.041 56. BD ( 1) C 33 - H 35 /489. BD*( 1) C 32 - H 36 2.66 0.93 0.044 56. BD ( 1) C 33 - H 35 /497. BD*( 1) C 46 - H 59 0.61 0.96 0.022 57. BD ( 1) C 45 - C 46 /284. RY*( 3) P 27 0.50 1.59 0.025 57. BD ( 1) C 45 - C 46 /383. RY*( 1) C 47 0.81 1.69 0.033 57. BD ( 1) C 45 - C 46 /413. RY*( 1) C 50 0.69 1.69 0.031 57. BD ( 1) C 45 - C 46 /464. BD*( 1) C 18 - P 27 0.55 0.81 0.019 57. BD ( 1) C 45 - C 46 /494. BD*( 1) C 45 - C 50 0.93 0.95 0.027 57. BD ( 1) C 45 - C 46 /495. BD*( 1) C 45 - H 61 0.77 1.04 0.025 57. BD ( 1) C 45 - C 46 /496. BD*( 1) C 46 - C 47 0.73 0.97 0.024 57. BD ( 1) C 45 - C 46 /497. BD*( 1) C 46 - H 59 0.67 1.05 0.024 57. BD ( 1) C 45 - C 46 /501. BD*( 1) C 47 - H 58 1.49 1.04 0.035 57. BD ( 1) C 45 - C 46 /509. BD*( 1) C 50 - H 52 1.74 1.06 0.038 58. BD ( 1) C 45 - C 50 /373. RY*( 1) C 46 0.73 1.69 0.032 58. BD ( 1) C 45 - C 50 /403. RY*( 1) C 49 0.82 1.70 0.034 58. BD ( 1) C 45 - C 50 /474. BD*( 1) P 27 - C 28 0.66 0.78 0.020 58. BD ( 1) C 45 - C 50 /493. BD*( 1) C 45 - C 46 0.97 0.95 0.027 58. BD ( 1) C 45 - C 50 /495. BD*( 1) C 45 - H 61 0.73 1.04 0.025 58. BD ( 1) C 45 - C 50 /497. BD*( 1) C 46 - H 59 1.85 1.05 0.039 58. BD ( 1) C 45 - C 50 /505. BD*( 1) C 49 - C 50 0.71 0.97 0.023 58. BD ( 1) C 45 - C 50 /507. BD*( 1) C 49 - H 54 1.49 1.04 0.035 58. BD ( 1) C 45 - C 50 /509. BD*( 1) C 50 - H 52 0.62 1.05 0.023 59. BD ( 1) C 45 - H 61 /374. RY*( 2) C 46 0.76 1.45 0.030 59. BD ( 1) C 45 - H 61 /414. RY*( 2) C 50 0.70 1.46 0.029 59. BD ( 1) C 45 - H 61 /467. BD*( 1) C 19 - H 26 0.56 0.97 0.021 59. BD ( 1) C 45 - H 61 /496. BD*( 1) C 46 - C 47 3.30 0.88 0.048 59. BD ( 1) C 45 - H 61 /505. BD*( 1) C 49 - C 50 3.12 0.88 0.047 60. BD ( 1) C 46 - C 47 /365. RY*( 3) C 45 0.55 1.47 0.025 60. BD ( 1) C 46 - C 47 /393. RY*( 1) C 48 0.90 1.71 0.035 60. BD ( 1) C 46 - C 47 /493. BD*( 1) C 45 - C 46 0.78 0.95 0.024 60. BD ( 1) C 46 - C 47 /495. BD*( 1) C 45 - H 61 1.28 1.04 0.033 60. BD ( 1) C 46 - C 47 /497. BD*( 1) C 46 - H 59 0.67 1.05 0.024 60. BD ( 1) C 46 - C 47 /499. BD*( 1) C 47 - C 48 0.66 0.97 0.023 60. BD ( 1) C 46 - C 47 /500. BD*( 1) C 47 - H 57 0.52 1.04 0.021 60. BD ( 1) C 46 - C 47 /501. BD*( 1) C 47 - H 58 0.55 1.04 0.021 60. BD ( 1) C 46 - C 47 /504. BD*( 1) C 48 - H 56 1.72 1.04 0.038 61. BD ( 1) C 46 - H 59 /384. RY*( 2) C 47 0.61 1.55 0.028 61. BD ( 1) C 46 - H 59 /494. BD*( 1) C 45 - C 50 2.61 0.86 0.042 61. BD ( 1) C 46 - H 59 /499. BD*( 1) C 47 - C 48 2.93 0.88 0.045 62. BD ( 1) C 46 - H 60 /475. BD*( 1) P 27 - C 45 3.78 0.68 0.045 62. BD ( 1) C 46 - H 60 /500. BD*( 1) C 47 - H 57 2.76 0.95 0.046 63. BD ( 1) C 47 - C 48 /373. RY*( 1) C 46 0.86 1.69 0.034 63. BD ( 1) C 47 - C 48 /403. RY*( 1) C 49 0.90 1.70 0.035 63. BD ( 1) C 47 - C 48 /496. BD*( 1) C 46 - C 47 0.69 0.97 0.023 63. BD ( 1) C 47 - C 48 /497. BD*( 1) C 46 - H 59 1.76 1.05 0.038 63. BD ( 1) C 47 - C 48 /500. BD*( 1) C 47 - H 57 0.50 1.04 0.020 63. BD ( 1) C 47 - C 48 /501. BD*( 1) C 47 - H 58 0.57 1.04 0.022 63. BD ( 1) C 47 - C 48 /502. BD*( 1) C 48 - C 49 0.69 0.97 0.023 63. BD ( 1) C 47 - C 48 /504. BD*( 1) C 48 - H 56 0.57 1.04 0.022 63. BD ( 1) C 47 - C 48 /507. BD*( 1) C 49 - H 54 1.74 1.04 0.038 64. BD ( 1) C 47 - H 57 /498. BD*( 1) C 46 - H 60 2.57 0.92 0.044 64. BD ( 1) C 47 - H 57 /503. BD*( 1) C 48 - H 55 2.69 0.93 0.045 65. BD ( 1) C 47 - H 58 /394. RY*( 2) C 48 0.59 1.55 0.027 65. BD ( 1) C 47 - H 58 /493. BD*( 1) C 45 - C 46 3.53 0.85 0.049 65. BD ( 1) C 47 - H 58 /502. BD*( 1) C 48 - C 49 3.07 0.88 0.046 66. BD ( 1) C 48 - C 49 /383. RY*( 1) C 47 0.89 1.69 0.035 66. BD ( 1) C 48 - C 49 /413. RY*( 1) C 50 0.85 1.69 0.034 66. BD ( 1) C 48 - C 49 /499. BD*( 1) C 47 - C 48 0.69 0.97 0.023 66. BD ( 1) C 48 - C 49 /501. BD*( 1) C 47 - H 58 1.75 1.04 0.038 66. BD ( 1) C 48 - C 49 /504. BD*( 1) C 48 - H 56 0.58 1.04 0.022 66. BD ( 1) C 48 - C 49 /505. BD*( 1) C 49 - C 50 0.67 0.97 0.023 66. BD ( 1) C 48 - C 49 /507. BD*( 1) C 49 - H 54 0.56 1.04 0.022 66. BD ( 1) C 48 - C 49 /509. BD*( 1) C 50 - H 52 1.66 1.05 0.037 67. BD ( 1) C 48 - H 55 /500. BD*( 1) C 47 - H 57 2.65 0.94 0.045 67. BD ( 1) C 48 - H 55 /506. BD*( 1) C 49 - H 53 2.65 0.95 0.045 68. BD ( 1) C 48 - H 56 /384. RY*( 2) C 47 0.55 1.54 0.026 68. BD ( 1) C 48 - H 56 /404. RY*( 2) C 49 0.56 1.53 0.026 68. BD ( 1) C 48 - H 56 /496. BD*( 1) C 46 - C 47 3.11 0.87 0.047 68. BD ( 1) C 48 - H 56 /505. BD*( 1) C 49 - C 50 3.12 0.87 0.047 69. BD ( 1) C 49 - C 50 /363. RY*( 1) C 45 0.60 1.75 0.029 69. BD ( 1) C 49 - C 50 /393. RY*( 1) C 48 0.88 1.71 0.035 69. BD ( 1) C 49 - C 50 /494. BD*( 1) C 45 - C 50 0.76 0.95 0.024 69. BD ( 1) C 49 - C 50 /495. BD*( 1) C 45 - H 61 1.36 1.04 0.034 69. BD ( 1) C 49 - C 50 /502. BD*( 1) C 48 - C 49 0.65 0.97 0.022 69. BD ( 1) C 49 - C 50 /504. BD*( 1) C 48 - H 56 1.74 1.04 0.038 69. BD ( 1) C 49 - C 50 /506. BD*( 1) C 49 - H 53 0.54 1.04 0.021 69. BD ( 1) C 49 - C 50 /507. BD*( 1) C 49 - H 54 0.56 1.04 0.021 69. BD ( 1) C 49 - C 50 /509. BD*( 1) C 50 - H 52 0.62 1.05 0.023 70. BD ( 1) C 49 - H 53 /503. BD*( 1) C 48 - H 55 2.69 0.92 0.045 70. BD ( 1) C 49 - H 53 /508. BD*( 1) C 50 - H 51 2.57 0.92 0.044 71. BD ( 1) C 49 - H 54 /394. RY*( 2) C 48 0.57 1.55 0.027 71. BD ( 1) C 49 - H 54 /494. BD*( 1) C 45 - C 50 3.53 0.85 0.049 71. BD ( 1) C 49 - H 54 /499. BD*( 1) C 47 - C 48 3.10 0.87 0.047 72. BD ( 1) C 50 - H 51 /475. BD*( 1) P 27 - C 45 3.73 0.68 0.045 72. BD ( 1) C 50 - H 51 /506. BD*( 1) C 49 - H 53 2.71 0.95 0.045 73. BD ( 1) C 50 - H 52 /404. RY*( 2) C 49 0.62 1.54 0.028 73. BD ( 1) C 50 - H 52 /493. BD*( 1) C 45 - C 46 2.64 0.86 0.042 73. BD ( 1) C 50 - H 52 /502. BD*( 1) C 48 - C 49 3.07 0.88 0.046 74. CR ( 1) C 1 /437. BD*( 1) C 1 - O 2 0.91 10.43 0.087 74. CR ( 1) C 1 /441. BD*( 1) O 2 - C 3 1.02 10.51 0.093 75. CR ( 1) O 2 /112. RY*( 1) C 1 0.85 20.13 0.117 75. CR ( 1) O 2 /132. RY*( 1) C 3 2.04 20.01 0.181 75. CR ( 1) O 2 /443. BD*( 1) C 3 - C 8 0.60 19.54 0.098 76. CR ( 1) C 3 /144. RY*( 3) C 4 1.24 11.08 0.104 76. CR ( 1) C 3 /183. RY*( 2) C 8 1.19 10.95 0.102 76. CR ( 1) C 3 /437. BD*( 1) C 1 - O 2 1.01 10.41 0.092 76. CR ( 1) C 3 /441. BD*( 1) O 2 - C 3 1.22 10.49 0.102 76. CR ( 1) C 3 /442. BD*( 1) C 3 - C 4 0.96 10.68 0.091 76. CR ( 1) C 3 /443. BD*( 1) C 3 - C 8 0.70 10.68 0.078 76. CR ( 1) C 3 /445. BD*( 1) C 4 - C 5 0.76 10.68 0.081 76. CR ( 1) C 3 /447. BD*( 1) C 4 - C 17 0.91 10.58 0.088 76. CR ( 1) C 3 /453. BD*( 1) C 7 - C 8 0.60 10.70 0.071 76. CR ( 1) C 3 /455. BD*( 1) C 8 - H 9 0.70 10.58 0.077 77. CR ( 1) C 4 /133. RY*( 2) C 3 1.61 11.27 0.120 77. CR ( 1) C 4 /153. RY*( 2) C 5 1.62 11.26 0.121 77. CR ( 1) C 4 /218. RY*( 1) C 17 1.09 11.34 0.099 77. CR ( 1) C 4 /441. BD*( 1) O 2 - C 3 0.61 10.41 0.072 77. CR ( 1) C 4 /443. BD*( 1) C 3 - C 8 1.02 10.60 0.094 77. CR ( 1) C 4 /448. BD*( 1) C 5 - C 6 1.04 10.60 0.094 77. CR ( 1) C 4 /449. BD*( 1) C 5 - O 12 0.63 10.40 0.073 77. CR ( 1) C 4 /460. BD*( 1) C 17 - C 18 0.72 10.61 0.079 77. CR ( 1) C 4 /462. BD*( 1) C 17 - C 22 0.54 10.62 0.068 78. CR ( 1) C 5 /142. RY*( 1) C 4 0.53 11.43 0.070 78. CR ( 1) C 5 /144. RY*( 3) C 4 1.42 11.08 0.112 78. CR ( 1) C 5 /163. RY*( 2) C 6 1.22 10.94 0.103 78. CR ( 1) C 5 /442. BD*( 1) C 3 - C 4 0.75 10.68 0.081 78. CR ( 1) C 5 /445. BD*( 1) C 4 - C 5 0.98 10.68 0.092 78. CR ( 1) C 5 /447. BD*( 1) C 4 - C 17 0.92 10.58 0.089 78. CR ( 1) C 5 /448. BD*( 1) C 5 - C 6 0.69 10.68 0.077 78. CR ( 1) C 5 /449. BD*( 1) C 5 - O 12 1.27 10.48 0.104 78. CR ( 1) C 5 /450. BD*( 1) C 6 - C 7 0.59 10.71 0.071 78. CR ( 1) C 5 /452. BD*( 1) C 6 - H 11 0.71 10.58 0.078 78. CR ( 1) C 5 /456. BD*( 1) O 12 - C 13 0.99 10.40 0.091 79. CR ( 1) C 6 /152. RY*( 1) C 5 1.86 11.08 0.128 79. CR ( 1) C 6 /173. RY*( 2) C 7 1.71 10.75 0.121 79. CR ( 1) C 6 /445. BD*( 1) C 4 - C 5 1.07 10.61 0.096 79. CR ( 1) C 6 /449. BD*( 1) C 5 - O 12 0.93 10.41 0.088 79. CR ( 1) C 6 /453. BD*( 1) C 7 - C 8 0.79 10.63 0.082 79. CR ( 1) C 6 /454. BD*( 1) C 7 - H 10 0.63 10.51 0.073 80. CR ( 1) C 7 /163. RY*( 2) C 6 1.37 10.88 0.109 80. CR ( 1) C 7 /166. RY*( 5) C 6 0.65 11.28 0.076 80. CR ( 1) C 7 /183. RY*( 2) C 8 1.39 10.88 0.110 80. CR ( 1) C 7 /186. RY*( 5) C 8 0.64 11.29 0.076 80. CR ( 1) C 7 /443. BD*( 1) C 3 - C 8 0.79 10.62 0.082 80. CR ( 1) C 7 /448. BD*( 1) C 5 - C 6 0.79 10.61 0.082 80. CR ( 1) C 7 /452. BD*( 1) C 6 - H 11 0.72 10.52 0.078 80. CR ( 1) C 7 /455. BD*( 1) C 8 - H 9 0.71 10.52 0.078 81. CR ( 1) C 8 /132. RY*( 1) C 3 1.86 11.07 0.128 81. CR ( 1) C 8 /173. RY*( 2) C 7 1.69 10.75 0.120 81. CR ( 1) C 8 /441. BD*( 1) O 2 - C 3 0.93 10.41 0.088 81. CR ( 1) C 8 /442. BD*( 1) C 3 - C 4 1.06 10.61 0.095 81. CR ( 1) C 8 /450. BD*( 1) C 6 - C 7 0.79 10.63 0.082 81. CR ( 1) C 8 /454. BD*( 1) C 7 - H 10 0.63 10.51 0.073 82. CR ( 1) O 12 /152. RY*( 1) C 5 1.98 20.02 0.178 82. CR ( 1) O 12 /205. RY*( 1) C 13 0.90 20.11 0.120 82. CR ( 1) O 12 /448. BD*( 1) C 5 - C 6 0.59 19.54 0.096 83. CR ( 1) C 13 /449. BD*( 1) C 5 - O 12 1.01 10.50 0.093 83. CR ( 1) C 13 /456. BD*( 1) O 12 - C 13 0.90 10.43 0.087 84. CR ( 1) C 17 /142. RY*( 1) C 4 0.83 11.36 0.087 84. CR ( 1) C 17 /229. RY*( 2) C 18 1.37 10.93 0.109 84. CR ( 1) C 17 /230. RY*( 3) C 18 0.60 11.14 0.073 84. CR ( 1) C 17 /269. RY*( 2) C 22 1.37 10.84 0.109 84. CR ( 1) C 17 /442. BD*( 1) C 3 - C 4 0.64 10.61 0.074 84. CR ( 1) C 17 /445. BD*( 1) C 4 - C 5 0.65 10.61 0.075 84. CR ( 1) C 17 /460. BD*( 1) C 17 - C 18 0.54 10.62 0.068 84. CR ( 1) C 17 /463. BD*( 1) C 18 - C 19 0.66 10.62 0.075 84. CR ( 1) C 17 /464. BD*( 1) C 18 - P 27 1.23 10.28 0.101 84. CR ( 1) C 17 /470. BD*( 1) C 21 - C 22 0.72 10.64 0.078 84. CR ( 1) C 17 /473. BD*( 1) C 22 - H 23 0.58 10.52 0.070 85. CR ( 1) C 18 /220. RY*( 3) C 17 1.71 11.05 0.123 85. CR ( 1) C 18 /221. RY*( 4) C 17 0.61 11.19 0.074 85. CR ( 1) C 18 /239. RY*( 2) C 19 1.88 10.88 0.128 85. CR ( 1) C 18 /447. BD*( 1) C 4 - C 17 1.02 10.51 0.093 85. CR ( 1) C 18 /460. BD*( 1) C 17 - C 18 0.56 10.62 0.069 85. CR ( 1) C 18 /462. BD*( 1) C 17 - C 22 0.79 10.63 0.083 85. CR ( 1) C 18 /465. BD*( 1) C 19 - C 20 0.79 10.64 0.082 85. CR ( 1) C 18 /467. BD*( 1) C 19 - H 26 0.67 10.53 0.075 86. CR ( 1) C 19 /229. RY*( 2) C 18 2.03 10.92 0.133 86. CR ( 1) C 19 /249. RY*( 2) C 20 1.65 10.75 0.119 86. CR ( 1) C 19 /460. BD*( 1) C 17 - C 18 0.82 10.61 0.084 86. CR ( 1) C 19 /463. BD*( 1) C 18 - C 19 0.52 10.61 0.067 86. CR ( 1) C 19 /464. BD*( 1) C 18 - P 27 1.35 10.27 0.106 86. CR ( 1) C 19 /468. BD*( 1) C 20 - C 21 0.72 10.63 0.079 86. CR ( 1) C 19 /469. BD*( 1) C 20 - H 25 0.65 10.51 0.074 87. CR ( 1) C 20 /239. RY*( 2) C 19 1.22 10.88 0.103 87. CR ( 1) C 20 /259. RY*( 2) C 21 1.53 10.75 0.115 87. CR ( 1) C 20 /463. BD*( 1) C 18 - C 19 0.92 10.62 0.089 87. CR ( 1) C 20 /467. BD*( 1) C 19 - H 26 0.66 10.52 0.074 87. CR ( 1) C 20 /470. BD*( 1) C 21 - C 22 0.69 10.63 0.077 87. CR ( 1) C 20 /472. BD*( 1) C 21 - H 24 0.70 10.52 0.077 88. CR ( 1) C 21 /249. RY*( 2) C 20 1.57 10.75 0.116 88. CR ( 1) C 21 /269. RY*( 2) C 22 1.47 10.84 0.113 88. CR ( 1) C 21 /272. RY*( 5) C 22 0.67 11.17 0.077 88. CR ( 1) C 21 /462. BD*( 1) C 17 - C 22 0.82 10.62 0.084 88. CR ( 1) C 21 /465. BD*( 1) C 19 - C 20 0.70 10.63 0.078 88. CR ( 1) C 21 /469. BD*( 1) C 20 - H 25 0.70 10.52 0.077 88. CR ( 1) C 21 /473. BD*( 1) C 22 - H 23 0.68 10.52 0.076 89. CR ( 1) C 22 /218. RY*( 1) C 17 0.72 11.34 0.081 89. CR ( 1) C 22 /220. RY*( 3) C 17 1.71 11.04 0.123 89. CR ( 1) C 22 /259. RY*( 2) C 21 1.67 10.75 0.120 89. CR ( 1) C 22 /447. BD*( 1) C 4 - C 17 0.84 10.50 0.084 89. CR ( 1) C 22 /460. BD*( 1) C 17 - C 18 1.00 10.61 0.093 89. CR ( 1) C 22 /468. BD*( 1) C 20 - C 21 0.71 10.62 0.078 89. CR ( 1) C 22 /472. BD*( 1) C 21 - H 24 0.67 10.51 0.075 91. CR ( 2) P 27 /228. RY*( 1) C 18 0.58 8.55 0.063 91. CR ( 2) P 27 /292. RY*( 1) C 28 0.60 8.47 0.064 91. CR ( 2) P 27 /460. BD*( 1) C 17 - C 18 0.53 7.88 0.058 91. CR ( 2) P 27 /463. BD*( 1) C 18 - C 19 0.97 7.89 0.079 95. CR ( 1) C 28 /304. RY*( 3) C 29 0.88 10.99 0.088 95. CR ( 1) C 28 /344. RY*( 3) C 33 0.91 10.97 0.089 95. CR ( 1) C 28 /362. RY*( 1) H 44 0.51 10.90 0.066 96. CR ( 1) C 29 /294. RY*( 3) C 28 1.22 10.87 0.103 96. CR ( 1) C 29 /314. RY*( 3) C 30 0.92 10.78 0.089 96. CR ( 1) C 29 /474. BD*( 1) P 27 - C 28 0.54 10.24 0.067 97. CR ( 1) C 30 /303. RY*( 2) C 29 0.56 11.06 0.071 97. CR ( 1) C 30 /305. RY*( 4) C 29 0.59 11.50 0.074 97. CR ( 1) C 30 /324. RY*( 3) C 31 0.85 10.79 0.086 98. CR ( 1) C 31 /314. RY*( 3) C 30 0.80 10.79 0.083 98. CR ( 1) C 31 /334. RY*( 3) C 32 0.83 10.79 0.084 99. CR ( 1) C 32 /324. RY*( 3) C 31 0.86 10.79 0.086 99. CR ( 1) C 32 /343. RY*( 2) C 33 0.62 11.01 0.074 100. CR ( 1) C 33 /294. RY*( 3) C 28 1.01 10.87 0.094 100. CR ( 1) C 33 /334. RY*( 3) C 32 0.90 10.78 0.088 101. CR ( 1) C 45 /375. RY*( 3) C 46 0.96 10.87 0.091 101. CR ( 1) C 45 /415. RY*( 3) C 50 0.91 10.86 0.089 102. CR ( 1) C 46 /365. RY*( 3) C 45 1.07 10.94 0.097 102. CR ( 1) C 46 /385. RY*( 3) C 47 0.91 10.79 0.088 103. CR ( 1) C 47 /374. RY*( 2) C 46 0.66 11.00 0.076 103. CR ( 1) C 47 /375. RY*( 3) C 46 0.58 10.85 0.071 103. CR ( 1) C 47 /395. RY*( 3) C 48 0.87 10.79 0.086 104. CR ( 1) C 48 /385. RY*( 3) C 47 0.80 10.79 0.083 104. CR ( 1) C 48 /405. RY*( 3) C 49 0.86 10.78 0.086 105. CR ( 1) C 49 /395. RY*( 3) C 48 0.85 10.79 0.085 105. CR ( 1) C 49 /414. RY*( 2) C 50 0.60 11.01 0.072 105. CR ( 1) C 49 /415. RY*( 3) C 50 0.66 10.84 0.076 106. CR ( 1) C 50 /365. RY*( 3) C 45 0.87 10.93 0.087 106. CR ( 1) C 50 /405. RY*( 3) C 49 0.88 10.78 0.087 107. LP ( 1) O 2 /112. RY*( 1) C 1 2.20 1.70 0.055 107. LP ( 1) O 2 /132. RY*( 1) C 3 2.95 1.58 0.061 107. LP ( 1) O 2 /133. RY*( 2) C 3 0.63 1.77 0.030 107. LP ( 1) O 2 /135. RY*( 4) C 3 0.76 2.32 0.038 107. LP ( 1) O 2 /438. BD*( 1) C 1 - H 62 1.21 0.96 0.031 107. LP ( 1) O 2 /439. BD*( 1) C 1 - H 63 1.89 0.99 0.039 107. LP ( 1) O 2 /440. BD*( 1) C 1 - H 64 1.30 0.97 0.032 107. LP ( 1) O 2 /442. BD*( 1) C 3 - C 4 0.75 1.11 0.026 107. LP ( 1) O 2 /443. BD*( 1) C 3 - C 8 6.92 1.11 0.078 108. LP ( 2) O 2 /114. RY*( 3) C 1 1.49 2.25 0.054 108. LP ( 2) O 2 /134. RY*( 3) C 3 2.24 2.27 0.066 108. LP ( 2) O 2 /438. BD*( 1) C 1 - H 62 5.57 0.73 0.059 108. LP ( 2) O 2 /440. BD*( 1) C 1 - H 64 5.43 0.73 0.058 108. LP ( 2) O 2 /444. BD*( 2) C 3 - C 8 31.05 0.34 0.098 109. LP ( 1) O 12 /152. RY*( 1) C 5 2.78 1.58 0.060 109. LP ( 1) O 12 /153. RY*( 2) C 5 0.65 1.77 0.030 109. LP ( 1) O 12 /155. RY*( 4) C 5 0.74 2.30 0.037 109. LP ( 1) O 12 /205. RY*( 1) C 13 2.21 1.68 0.055 109. LP ( 1) O 12 /445. BD*( 1) C 4 - C 5 0.71 1.11 0.025 109. LP ( 1) O 12 /448. BD*( 1) C 5 - C 6 6.77 1.11 0.078 109. LP ( 1) O 12 /457. BD*( 1) C 13 - H 14 1.88 0.99 0.039 109. LP ( 1) O 12 /458. BD*( 1) C 13 - H 15 1.17 0.97 0.030 109. LP ( 1) O 12 /459. BD*( 1) C 13 - H 16 1.33 0.97 0.032 110. LP ( 2) O 12 /154. RY*( 3) C 5 2.17 2.28 0.065 110. LP ( 2) O 12 /207. RY*( 3) C 13 1.42 2.19 0.052 110. LP ( 2) O 12 /446. BD*( 2) C 4 - C 5 27.70 0.35 0.093 110. LP ( 2) O 12 /458. BD*( 1) C 13 - H 15 5.54 0.73 0.059 110. LP ( 2) O 12 /459. BD*( 1) C 13 - H 16 5.46 0.73 0.058 110. LP ( 2) O 12 /478. BD*( 1) C 28 - H 44 0.68 0.77 0.021 111. LP ( 1) P 27 /363. RY*( 1) C 45 0.51 1.54 0.025 111. LP ( 1) P 27 /446. BD*( 2) C 4 - C 5 0.50 0.40 0.014 111. LP ( 1) P 27 /461. BD*( 2) C 17 - C 18 0.76 0.41 0.017 111. LP ( 1) P 27 /463. BD*( 1) C 18 - C 19 3.88 0.95 0.055 111. LP ( 1) P 27 /476. BD*( 1) C 28 - C 29 3.43 0.75 0.046 111. LP ( 1) P 27 /495. BD*( 1) C 45 - H 61 2.77 0.83 0.043 444. BD*( 2) C 3 - C 8 /137. RY*( 6) C 3 1.32 0.67 0.059 444. BD*( 2) C 3 - C 8 /184. RY*( 3) C 8 2.16 0.66 0.074 446. BD*( 2) C 4 - C 5 /143. RY*( 2) C 4 0.71 0.87 0.049 446. BD*( 2) C 4 - C 5 /157. RY*( 6) C 5 1.42 0.65 0.060 446. BD*( 2) C 4 - C 5 /460. BD*( 1) C 17 - C 18 1.36 0.54 0.052 446. BD*( 2) C 4 - C 5 /462. BD*( 1) C 17 - C 22 1.28 0.55 0.051 451. BD*( 2) C 6 - C 7 /164. RY*( 3) C 6 2.73 0.73 0.092 451. BD*( 2) C 6 - C 7 /175. RY*( 4) C 7 2.22 0.69 0.081 451. BD*( 2) C 6 - C 7 /184. RY*( 3) C 8 0.61 0.65 0.041 461. BD*( 2) C 17 - C 18 /219. RY*( 2) C 17 1.26 0.78 0.065 461. BD*( 2) C 17 - C 18 /231. RY*( 4) C 18 0.71 1.02 0.056 461. BD*( 2) C 17 - C 18 /271. RY*( 4) C 22 0.63 0.94 0.051 461. BD*( 2) C 17 - C 18 /442. BD*( 1) C 3 - C 4 1.45 0.52 0.056 461. BD*( 2) C 17 - C 18 /445. BD*( 1) C 4 - C 5 1.41 0.53 0.055 461. BD*( 2) C 17 - C 18 /474. BD*( 1) P 27 - C 28 2.15 0.16 0.037 466. BD*( 2) C 19 - C 20 /242. RY*( 5) C 19 0.99 1.35 0.080 466. BD*( 2) C 19 - C 20 /251. RY*( 4) C 20 1.62 0.72 0.075 466. BD*( 2) C 19 - C 20 /261. RY*( 4) C 21 0.54 0.81 0.046 471. BD*( 2) C 21 - C 22 /260. RY*( 3) C 21 0.69 1.76 0.077 471. BD*( 2) C 21 - C 22 /261. RY*( 4) C 21 1.00 0.81 0.063 471. BD*( 2) C 21 - C 22 /270. RY*( 3) C 22 0.92 1.62 0.085 471. BD*( 2) C 21 - C 22 /271. RY*( 4) C 22 0.50 0.94 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C26H35O2P) 1. BD ( 1) C 1 - O 2 1.99278 -0.80857 442(v),133(v),132(v) 2. BD ( 1) C 1 - H 62 1.99567 -0.52236 123(v) 3. BD ( 1) C 1 - H 63 1.99075 -0.51886 441(v),122(v) 4. BD ( 1) C 1 - H 64 1.99575 -0.52184 123(v) 5. BD ( 1) O 2 - C 3 1.99072 -0.88129 445(v),113(v),453(v),142(v) 443(g),442(g),439(v) 6. BD ( 1) C 3 - C 4 1.96376 -0.67877 443(g),449(v),445(g),437(v) 447(g),455(v),152(v),461(v) 183(v),219(v),122(v),462(v) 7. BD ( 1) C 3 - C 8 1.97944 -0.68899 442(g),447(v),453(g),454(v) 173(v),144(v),455(g),142(v) 172(v) 8. BD ( 2) C 3 - C 8 1.65750 -0.23887 451(v),446(v),175(v),444(g) 123(v) 9. BD ( 1) C 4 - C 5 1.96451 -0.68176 448(g),441(v),442(g),456(v) 447(g),452(v),132(v),163(v) 461(v),219(v),460(v),195(v) 10. BD ( 2) C 4 - C 5 1.66568 -0.23664 444(v),451(v),460(v),462(v) 446(g),475(r),136(v),164(v) 165(v),137(v),196(v) 11. BD ( 1) C 4 - C 17 1.96701 -0.61066 448(v),443(v),460(g),445(g) 442(g),470(v),463(v),462(g) 228(v),268(v),132(v),152(v) 12. BD ( 1) C 5 - C 6 1.97930 -0.68989 445(g),447(v),450(g),454(v) 173(v),452(g),144(v),142(v) 172(v) 13. BD ( 1) C 5 - O 12 1.99063 -0.87951 442(v),206(v),450(v),142(v) 445(g),448(g),457(v),152(g) 14. BD ( 1) C 6 - C 7 1.97565 -0.67967 449(v),448(g),453(g),455(v) 153(v),452(g),454(g),183(v) 182(v) 15. BD ( 2) C 6 - C 7 1.71401 -0.23682 446(v),444(v),184(v),156(v) 157(v) 16. BD ( 1) C 6 - H 11 1.97822 -0.51539 445(v),453(v),172(v),450(g) 448(g),152(v),449(v) 17. BD ( 1) C 7 - C 8 1.97583 -0.67896 441(v),443(g),450(g),452(v) 133(v),455(g),454(g),163(v) 162(v) 18. BD ( 1) C 7 - H 10 1.98150 -0.50977 448(v),443(v),182(v),162(v) 453(g),450(g) 19. BD ( 1) C 8 - H 9 1.97817 -0.51388 442(v),450(v),172(v),453(g) 443(g),132(v),441(v) 20. BD ( 1) O 12 - C 13 1.99286 -0.81234 445(v),152(v),153(v) 21. BD ( 1) C 13 - H 14 1.99071 -0.52250 449(v),195(v) 22. BD ( 1) C 13 - H 15 1.99568 -0.52562 196(v) 23. BD ( 1) C 13 - H 16 1.99580 -0.52566 196(v) 24. BD ( 1) C 17 - C 18 1.97072 -0.66912 462(g),463(g),447(g),467(v) 473(v),464(g),239(v),238(v) 143(v),446(v),269(v),445(v) 25. BD ( 2) C 17 - C 18 1.64472 -0.22382 466(v),471(v),445(v),474(v) 442(v),271(v),240(v),282(v) 26. BD ( 1) C 17 - C 22 1.96964 -0.66700 460(g),464(v),470(g),447(g) 472(v),259(v),446(v),473(g) 143(v),442(v),258(v),229(v) 228(v) 27. BD ( 1) C 18 - C 19 1.97668 -0.67458 460(g),447(v),465(g),469(v) 249(v),467(g),218(v),464(g) 220(v),248(v) 28. BD ( 1) C 18 - P 27 1.96188 -0.51273 462(v),465(v),218(v),238(v) 463(g),477(v),493(v),460(g) 475(g),474(g),293(v) 29. BD ( 1) C 19 - C 20 1.97820 -0.67502 463(g),464(v),468(g),472(v) 229(v),259(v),467(g),469(g) 228(v),258(v) 30. BD ( 2) C 19 - C 20 1.67088 -0.23141 471(v),461(v),261(v) 31. BD ( 1) C 19 - H 26 1.98115 -0.50470 460(v),468(v),463(g),248(v) 228(v),465(g) 32. BD ( 1) C 20 - C 21 1.98054 -0.67458 465(g),470(g),473(v),467(v) 239(v),269(v),472(g),469(g) 268(v),238(v) 33. BD ( 1) C 20 - H 25 1.98283 -0.50648 463(v),470(v),258(v),238(v) 465(g),468(g) 34. BD ( 1) C 21 - C 22 1.97907 -0.67364 462(g),447(v),468(g),469(v) 220(v),249(v),473(g),472(g) 218(v),248(v) 35. BD ( 2) C 21 - C 22 1.65884 -0.22873 461(v),466(v),251(v),271(g) 36. BD ( 1) C 21 - H 24 1.98276 -0.50685 462(v),465(v),248(v),268(v) 470(g),468(g) 37. BD ( 1) C 22 - H 23 1.98163 -0.49988 460(v),468(v),218(v),258(v) 462(g),470(g) 38. BD ( 1) P 27 - C 28 1.95185 -0.47985 488(v),479(v),461(v),494(v) 343(v),303(v),464(g),475(g) 476(g),228(v),230(v) 39. BD ( 1) P 27 - C 45 1.96510 -0.48674 508(v),498(v),460(v),474(g) 464(g),373(v),413(v),478(v) 495(g) 40. BD ( 1) C 28 - C 29 1.98335 -0.57262 491(v),484(v),342(v),312(v) 477(g),478(g),479(g),481(g) 480(g) 41. BD ( 1) C 28 - C 33 1.98039 -0.56816 481(v),490(v),302(v),332(v) 476(g),488(g),478(g),282(v) 491(g),492(g) 42. BD ( 1) C 28 - H 44 1.96950 -0.46618 492(v),480(v),475(v),283(v) 464(v) 43. BD ( 1) C 29 - C 30 1.98091 -0.56459 474(v),487(v),476(g),322(v) 292(v),482(g),481(g),484(g) 44. BD ( 1) C 29 - H 42 1.98182 -0.47182 483(v),478(v),294(v) 45. BD ( 1) C 29 - H 43 1.98175 -0.47161 482(v),477(v),313(v) 46. BD ( 1) C 30 - C 31 1.98550 -0.56810 490(v),481(v),332(v),302(v) 485(g),479(g),487(g),484(g) 47. BD ( 1) C 30 - H 40 1.98189 -0.47071 486(v),480(v) 48. BD ( 1) C 30 - H 41 1.98207 -0.47320 476(v),485(v),323(v),304(v) 49. BD ( 1) C 31 - C 32 1.98546 -0.56841 484(v),491(v),312(v),342(v) 488(g),482(g),487(g),490(g) 50. BD ( 1) C 31 - H 38 1.98157 -0.47166 489(v),483(v) 51. BD ( 1) C 31 - H 39 1.98238 -0.47445 488(v),479(v),333(v),313(v) 52. BD ( 1) C 32 - C 33 1.98242 -0.56624 474(v),487(v),477(g),322(v) 485(g),292(v),490(g),491(g) 53. BD ( 1) C 32 - H 36 1.98167 -0.47170 486(v),492(v) 54. BD ( 1) C 32 - H 37 1.98208 -0.47389 477(v),482(v),323(v) 55. BD ( 1) C 33 - H 34 1.98201 -0.46950 485(v),476(v),333(v) 56. BD ( 1) C 33 - H 35 1.98092 -0.47160 489(v),478(v),497(r),294(v) 57. BD ( 1) C 45 - C 46 1.98057 -0.56890 509(v),501(v),494(g),383(v) 495(g),496(g),413(v),497(g) 464(v),284(v) 58. BD ( 1) C 45 - C 50 1.98044 -0.56629 497(v),507(v),493(g),403(v) 373(v),495(g),505(g),474(v) 509(g) 59. BD ( 1) C 45 - H 61 1.97773 -0.47850 496(v),505(v),374(v),414(v) 467(r) 60. BD ( 1) C 46 - C 47 1.98586 -0.56661 504(v),495(v),393(v),493(g) 497(g),499(g),501(g),365(v) 500(g) 61. BD ( 1) C 46 - H 59 1.98223 -0.47854 499(v),494(v),384(v) 62. BD ( 1) C 46 - H 60 1.97951 -0.47036 475(v),500(v) 63. BD ( 1) C 47 - C 48 1.98506 -0.56441 497(v),507(v),403(v),373(v) 496(g),502(g),504(g),501(g) 64. BD ( 1) C 47 - H 57 1.98005 -0.46774 503(v),498(v) 65. BD ( 1) C 47 - H 58 1.98180 -0.47065 493(v),502(v),394(v) 66. BD ( 1) C 48 - C 49 1.98539 -0.56415 501(v),509(v),383(v),413(v) 499(g),505(g),504(g),507(g) 67. BD ( 1) C 48 - H 55 1.98260 -0.46834 506(v),500(v) 68. BD ( 1) C 48 - H 56 1.98272 -0.47119 505(v),496(v),404(v),384(v) 69. BD ( 1) C 49 - C 50 1.98575 -0.56372 504(v),495(v),393(v),494(g) 502(g),509(g),363(v),507(g) 506(g) 70. BD ( 1) C 49 - H 53 1.97991 -0.46612 503(v),508(v) 71. BD ( 1) C 49 - H 54 1.98164 -0.46931 494(v),499(v),394(v) 72. BD ( 1) C 50 - H 51 1.97962 -0.46820 475(v),506(v) 73. BD ( 1) C 50 - H 52 1.98255 -0.47207 502(v),493(v),404(v) 74. CR ( 1) C 1 1.99943 -10.12504 441(v),437(g) 75. CR ( 1) O 2 1.99973 -18.96192 132(v),112(v),443(v) 76. CR ( 1) C 3 1.99873 -10.10288 144(v),441(g),183(v),437(v) 442(g),447(v),445(v),455(v) 443(g),453(v) 77. CR ( 1) C 4 1.99888 -10.02814 153(v),133(v),218(v),448(v) 443(v),460(v),449(v),441(v) 462(v) 78. CR ( 1) C 5 1.99872 -10.10399 144(v),449(g),163(v),445(g) 456(v),447(v),442(v),452(v) 448(g),450(v),142(v) 79. CR ( 1) C 6 1.99901 -10.02962 152(v),173(v),445(v),449(v) 453(v),454(v) 80. CR ( 1) C 7 1.99912 -10.03933 183(v),163(v),443(v),448(v) 452(v),455(v),166(v),186(v) 81. CR ( 1) C 8 1.99901 -10.02868 132(v),173(v),442(v),441(v) 450(v),454(v) 82. CR ( 1) O 12 1.99974 -18.96599 152(v),205(v),448(v) 83. CR ( 1) C 13 1.99943 -10.12858 449(v),456(g) 84. CR ( 1) C 17 1.99895 -10.03332 229(v),269(v),464(v),142(v) 470(v),463(v),445(v),442(v) 230(v),473(v),460(g) 85. CR ( 1) C 18 1.99887 -10.03517 239(v),220(v),447(v),462(v) 465(v),467(v),221(v),460(g) 86. CR ( 1) C 19 1.99902 -10.02709 229(v),249(v),464(v),460(v) 468(v),469(v),463(g) 87. CR ( 1) C 20 1.99908 -10.03122 259(v),239(v),463(v),472(v) 470(v),467(v) 88. CR ( 1) C 21 1.99908 -10.03146 249(v),269(v),462(v),465(v) 469(v),473(v),272(v) 89. CR ( 1) C 22 1.99900 -10.02624 220(v),259(v),460(v),447(v) 218(v),468(v),472(v) 90. CR ( 1) P 27 2.00000 -76.08272 91. CR ( 2) P 27 1.99905 -7.30048 463(v),292(v),228(v),460(v) 92. CR ( 3) P 27 1.99985 -4.67707 93. CR ( 4) P 27 1.99985 -4.67684 94. CR ( 5) P 27 1.99986 -4.67546 95. CR ( 1) C 28 1.99920 -10.04186 344(v),304(v),362(v) 96. CR ( 1) C 29 1.99928 -10.02932 294(v),314(v),474(v) 97. CR ( 1) C 30 1.99933 -10.03469 324(v),305(v),303(v) 98. CR ( 1) C 31 1.99933 -10.03486 334(v),314(v) 99. CR ( 1) C 32 1.99933 -10.03503 324(v),343(v) 100. CR ( 1) C 33 1.99929 -10.02993 294(v),334(v) 101. CR ( 1) C 45 1.99925 -10.04573 375(v),415(v) 102. CR ( 1) C 46 1.99930 -10.03430 365(v),385(v),475(v) 103. CR ( 1) C 47 1.99933 -10.03063 395(v),374(v),375(v) 104. CR ( 1) C 48 1.99933 -10.03180 405(v),385(v) 105. CR ( 1) C 49 1.99933 -10.02922 395(v),415(v),414(v) 106. CR ( 1) C 50 1.99930 -10.03115 405(v),365(v) 107. LP ( 1) O 2 1.96186 -0.52998 443(v),132(v),112(v),439(v) 440(v),438(v),135(v),442(v) 133(v) 108. LP ( 2) O 2 1.83787 -0.29563 444(v),438(v),440(v),134(v) 114(v) 109. LP ( 1) O 12 1.96159 -0.53529 448(v),152(v),205(v),457(v) 459(v),458(v),155(v),445(v) 153(v),461(r) 110. LP ( 2) O 12 1.84386 -0.30037 446(v),458(v),459(v),154(v) 207(v),478(r) 111. LP ( 1) P 27 1.94050 -0.35890 463(v),476(v),495(v),461(v) 446(r),363(v) 112. RY*( 1) C 1 0.00233 1.17023 113. RY*( 2) C 1 0.00164 0.82369 114. RY*( 3) C 1 0.00151 1.95048 115. RY*( 4) C 1 0.00039 1.68968 116. RY*( 5) C 1 0.00027 0.62887 117. RY*( 6) C 1 0.00003 1.97572 118. RY*( 7) C 1 0.00000 1.97664 119. RY*( 8) C 1 0.00000 1.14826 120. RY*( 9) C 1 0.00000 2.09002 121. RY*( 10) C 1 0.00000 4.09742 122. RY*( 1) O 2 0.00257 1.22156 123. RY*( 2) O 2 0.00231 1.10627 124. RY*( 3) O 2 0.00056 1.82057 125. RY*( 4) O 2 0.00025 2.02071 126. RY*( 5) O 2 0.00019 2.21395 127. RY*( 6) O 2 0.00009 3.01963 128. RY*( 7) O 2 0.00005 2.95077 129. RY*( 8) O 2 0.00002 2.10792 130. RY*( 9) O 2 0.00002 2.44412 131. RY*( 10) O 2 0.00002 2.06955 132. RY*( 1) C 3 0.00715 1.04631 133. RY*( 2) C 3 0.00440 1.24060 134. RY*( 3) C 3 0.00222 1.97890 135. RY*( 4) C 3 0.00165 1.78856 136. RY*( 5) C 3 0.00090 1.94709 137. RY*( 6) C 3 0.00052 0.71682 138. RY*( 7) C 3 0.00030 1.93392 139. RY*( 8) C 3 0.00022 2.26753 140. RY*( 9) C 3 0.00009 3.80201 141. RY*( 10) C 3 0.00002 2.54548 142. RY*( 1) C 4 0.00535 1.32232 143. RY*( 2) C 4 0.00418 0.91808 144. RY*( 3) C 4 0.00361 0.97273 145. RY*( 4) C 4 0.00101 1.30442 146. RY*( 5) C 4 0.00053 2.14342 147. RY*( 6) C 4 0.00047 2.28022 148. RY*( 7) C 4 0.00012 2.09807 149. RY*( 8) C 4 0.00007 3.05803 150. RY*( 9) C 4 0.00005 2.54042 151. RY*( 10) C 4 0.00004 3.58916 152. RY*( 1) C 5 0.00706 1.04966 153. RY*( 2) C 5 0.00442 1.23582 154. RY*( 3) C 5 0.00211 1.97659 155. RY*( 4) C 5 0.00166 1.76837 156. RY*( 5) C 5 0.00094 1.94747 157. RY*( 6) C 5 0.00051 0.69722 158. RY*( 7) C 5 0.00030 1.96066 159. RY*( 8) C 5 0.00022 2.25364 160. RY*( 9) C 5 0.00009 3.83512 161. RY*( 10) C 5 0.00002 2.51291 162. RY*( 1) C 6 0.00346 1.30174 163. RY*( 2) C 6 0.00273 0.83769 164. RY*( 3) C 6 0.00095 0.77460 165. RY*( 4) C 6 0.00052 1.86756 166. RY*( 5) C 6 0.00034 1.24511 167. RY*( 6) C 6 0.00005 2.95586 168. RY*( 7) C 6 0.00006 2.60977 169. RY*( 8) C 6 0.00003 2.52022 170. RY*( 9) C 6 0.00003 1.94930 171. RY*( 10) C 6 0.00001 2.84562 172. RY*( 1) C 7 0.00497 1.29256 173. RY*( 2) C 7 0.00319 0.71916 174. RY*( 3) C 7 0.00090 1.94871 175. RY*( 4) C 7 0.00045 0.73737 176. RY*( 5) C 7 0.00033 1.25257 177. RY*( 6) C 7 0.00010 2.38452 178. RY*( 7) C 7 0.00004 3.35557 179. RY*( 8) C 7 0.00001 2.29080 180. RY*( 9) C 7 0.00001 2.68415 181. RY*( 10) C 7 0.00001 1.93690 182. RY*( 1) C 8 0.00348 1.30171 183. RY*( 2) C 8 0.00270 0.84221 184. RY*( 3) C 8 0.00088 0.69821 185. RY*( 4) C 8 0.00053 1.94610 186. RY*( 5) C 8 0.00035 1.24741 187. RY*( 6) C 8 0.00006 2.33204 188. RY*( 7) C 8 0.00004 3.68245 189. RY*( 8) C 8 0.00004 2.24936 190. RY*( 9) C 8 0.00003 1.79642 191. RY*( 10) C 8 0.00001 2.82827 192. RY*( 1) H 9 0.00089 0.63787 193. RY*( 1) H 10 0.00083 0.57262 194. RY*( 1) H 11 0.00089 0.63661 195. RY*( 1) O 12 0.00251 1.21944 196. RY*( 2) O 12 0.00226 1.13599 197. RY*( 3) O 12 0.00055 1.81438 198. RY*( 4) O 12 0.00026 2.01228 199. RY*( 5) O 12 0.00019 2.17010 200. RY*( 6) O 12 0.00008 2.89072 201. RY*( 7) O 12 0.00005 3.08105 202. RY*( 8) O 12 0.00002 2.11160 203. RY*( 9) O 12 0.00002 2.37095 204. RY*( 10) O 12 0.00003 2.14950 205. RY*( 1) C 13 0.00236 1.14484 206. RY*( 2) C 13 0.00169 0.89809 207. RY*( 3) C 13 0.00149 1.88823 208. RY*( 4) C 13 0.00039 1.64567 209. RY*( 5) C 13 0.00029 0.65824 210. RY*( 6) C 13 0.00003 1.95842 211. RY*( 7) C 13 0.00000 1.90143 212. RY*( 8) C 13 0.00000 1.24590 213. RY*( 9) C 13 0.00000 2.06353 214. RY*( 10) C 13 0.00000 4.09692 215. RY*( 1) H 14 0.00058 0.60111 216. RY*( 1) H 15 0.00190 0.65147 217. RY*( 1) H 16 0.00191 0.67528 218. RY*( 1) C 17 0.00785 1.31308 219. RY*( 2) C 17 0.00468 0.83450 220. RY*( 3) C 17 0.00309 1.01452 221. RY*( 4) C 17 0.00123 1.15101 222. RY*( 5) C 17 0.00064 1.95857 223. RY*( 6) C 17 0.00049 2.41054 224. RY*( 7) C 17 0.00015 2.11926 225. RY*( 8) C 17 0.00006 4.38163 226. RY*( 9) C 17 0.00006 2.42040 227. RY*( 10) C 17 0.00006 2.42881 228. RY*( 1) C 18 0.00671 1.25237 229. RY*( 2) C 18 0.00335 0.89250 230. RY*( 3) C 18 0.00173 1.10750 231. RY*( 4) C 18 0.00096 1.06925 232. RY*( 5) C 18 0.00063 1.94821 233. RY*( 6) C 18 0.00031 2.31585 234. RY*( 7) C 18 0.00017 1.91827 235. RY*( 8) C 18 0.00010 2.37891 236. RY*( 9) C 18 0.00004 3.01905 237. RY*( 10) C 18 0.00002 3.52350 238. RY*( 1) C 19 0.00577 1.28326 239. RY*( 2) C 19 0.00322 0.84961 240. RY*( 3) C 19 0.00080 0.97924 241. RY*( 4) C 19 0.00064 1.43989 242. RY*( 5) C 19 0.00055 1.40086 243. RY*( 6) C 19 0.00010 2.40317 244. RY*( 7) C 19 0.00005 3.42587 245. RY*( 8) C 19 0.00005 2.05937 246. RY*( 9) C 19 0.00002 2.97958 247. RY*( 10) C 19 0.00002 2.15143 248. RY*( 1) C 20 0.00491 1.28983 249. RY*( 2) C 20 0.00279 0.71958 250. RY*( 3) C 20 0.00064 1.91441 251. RY*( 4) C 20 0.00049 0.77290 252. RY*( 5) C 20 0.00026 1.19257 253. RY*( 6) C 20 0.00011 2.38257 254. RY*( 7) C 20 0.00005 3.37604 255. RY*( 8) C 20 0.00001 2.19970 256. RY*( 9) C 20 0.00001 3.01560 257. RY*( 10) C 20 0.00000 1.74143 258. RY*( 1) C 21 0.00466 1.29260 259. RY*( 2) C 21 0.00294 0.72020 260. RY*( 3) C 21 0.00063 1.81069 261. RY*( 4) C 21 0.00052 0.86176 262. RY*( 5) C 21 0.00028 1.14874 263. RY*( 6) C 21 0.00010 2.38840 264. RY*( 7) C 21 0.00005 3.43538 265. RY*( 8) C 21 0.00001 2.18474 266. RY*( 9) C 21 0.00001 3.00144 267. RY*( 10) C 21 0.00000 1.74219 268. RY*( 1) C 22 0.00487 1.28618 269. RY*( 2) C 22 0.00248 0.80540 270. RY*( 3) C 22 0.00066 1.67335 271. RY*( 4) C 22 0.00061 0.99874 272. RY*( 5) C 22 0.00048 1.14220 273. RY*( 6) C 22 0.00011 2.32708 274. RY*( 7) C 22 0.00005 3.43080 275. RY*( 8) C 22 0.00003 2.38945 276. RY*( 9) C 22 0.00001 2.98236 277. RY*( 10) C 22 0.00001 1.83506 278. RY*( 1) H 23 0.00098 0.58243 279. RY*( 1) H 24 0.00091 0.57250 280. RY*( 1) H 25 0.00092 0.57206 281. RY*( 1) H 26 0.00150 0.70970 282. RY*( 1) P 27 0.00431 0.71588 283. RY*( 2) P 27 0.00377 0.89622 284. RY*( 3) P 27 0.00248 1.02483 285. RY*( 4) P 27 0.00182 0.86437 286. RY*( 5) P 27 0.00124 0.87457 287. RY*( 6) P 27 0.00109 1.14536 288. RY*( 7) P 27 0.00091 0.93423 289. RY*( 8) P 27 0.00063 1.07724 290. RY*( 9) P 27 0.00029 0.95873 291. RY*( 10) P 27 0.00000 3.47593 292. RY*( 1) C 28 0.00438 1.16671 293. RY*( 2) C 28 0.00245 1.24243 294. RY*( 3) C 28 0.00211 0.84209 295. RY*( 4) C 28 0.00121 1.55941 296. RY*( 5) C 28 0.00027 2.03895 297. RY*( 6) C 28 0.00027 1.94750 298. RY*( 7) C 28 0.00019 2.06556 299. RY*( 8) C 28 0.00009 1.94981 300. RY*( 9) C 28 0.00010 2.25358 301. RY*( 10) C 28 0.00001 4.11516 302. RY*( 1) C 29 0.00444 1.10503 303. RY*( 2) C 29 0.00247 1.02166 304. RY*( 3) C 29 0.00115 0.94371 305. RY*( 4) C 29 0.00060 1.46686 306. RY*( 5) C 29 0.00024 1.92036 307. RY*( 6) C 29 0.00011 1.95930 308. RY*( 7) C 29 0.00008 2.21421 309. RY*( 8) C 29 0.00001 4.10953 310. RY*( 9) C 29 0.00001 2.07468 311. RY*( 10) C 29 0.00002 2.04589 312. RY*( 1) C 30 0.00409 1.12714 313. RY*( 2) C 30 0.00139 1.07610 314. RY*( 3) C 30 0.00099 0.75122 315. RY*( 4) C 30 0.00039 1.60538 316. RY*( 5) C 30 0.00025 1.88768 317. RY*( 6) C 30 0.00010 2.18690 318. RY*( 7) C 30 0.00005 2.11054 319. RY*( 8) C 30 0.00002 1.91954 320. RY*( 9) C 30 0.00001 2.07397 321. RY*( 10) C 30 0.00000 3.85451 322. RY*( 1) C 31 0.00372 1.13887 323. RY*( 2) C 31 0.00133 1.10003 324. RY*( 3) C 31 0.00092 0.75991 325. RY*( 4) C 31 0.00035 1.59246 326. RY*( 5) C 31 0.00024 1.87785 327. RY*( 6) C 31 0.00010 2.17514 328. RY*( 7) C 31 0.00005 2.07084 329. RY*( 8) C 31 0.00002 1.94462 330. RY*( 9) C 31 0.00001 2.07847 331. RY*( 10) C 31 0.00000 3.81731 332. RY*( 1) C 32 0.00405 1.12859 333. RY*( 2) C 32 0.00139 1.07756 334. RY*( 3) C 32 0.00097 0.75435 335. RY*( 4) C 32 0.00039 1.59008 336. RY*( 5) C 32 0.00025 1.88804 337. RY*( 6) C 32 0.00010 2.17914 338. RY*( 7) C 32 0.00005 2.13348 339. RY*( 8) C 32 0.00001 1.93230 340. RY*( 9) C 32 0.00000 3.83811 341. RY*( 10) C 32 0.00001 2.06273 342. RY*( 1) C 33 0.00430 1.10041 343. RY*( 2) C 33 0.00212 0.97710 344. RY*( 3) C 33 0.00104 0.92514 345. RY*( 4) C 33 0.00051 1.53710 346. RY*( 5) C 33 0.00024 1.91837 347. RY*( 6) C 33 0.00010 2.21212 348. RY*( 7) C 33 0.00008 1.96785 349. RY*( 8) C 33 0.00002 2.09336 350. RY*( 9) C 33 0.00001 2.09678 351. RY*( 10) C 33 0.00001 3.98275 352. RY*( 1) H 34 0.00131 0.69553 353. RY*( 1) H 35 0.00173 0.78839 354. RY*( 1) H 36 0.00188 0.70877 355. RY*( 1) H 37 0.00121 0.65899 356. RY*( 1) H 38 0.00187 0.68313 357. RY*( 1) H 39 0.00118 0.65817 358. RY*( 1) H 40 0.00186 0.68764 359. RY*( 1) H 41 0.00127 0.65990 360. RY*( 1) H 42 0.00193 0.77631 361. RY*( 1) H 43 0.00177 0.76722 362. RY*( 1) H 44 0.00369 0.85561 363. RY*( 1) C 45 0.00331 1.18195 364. RY*( 2) C 45 0.00222 1.19173 365. RY*( 3) C 45 0.00162 0.90221 366. RY*( 4) C 45 0.00090 1.52806 367. RY*( 5) C 45 0.00033 1.95104 368. RY*( 6) C 45 0.00023 1.98633 369. RY*( 7) C 45 0.00016 2.04208 370. RY*( 8) C 45 0.00015 2.19685 371. RY*( 9) C 45 0.00009 1.91829 372. RY*( 10) C 45 0.00001 4.19745 373. RY*( 1) C 46 0.00467 1.12328 374. RY*( 2) C 46 0.00186 0.96880 375. RY*( 3) C 46 0.00112 0.82330 376. RY*( 4) C 46 0.00059 1.62562 377. RY*( 5) C 46 0.00025 1.91257 378. RY*( 6) C 46 0.00013 2.18842 379. RY*( 7) C 46 0.00004 2.14131 380. RY*( 8) C 46 0.00004 2.11244 381. RY*( 9) C 46 0.00001 2.04656 382. RY*( 10) C 46 0.00000 3.84456 383. RY*( 1) C 47 0.00376 1.12517 384. RY*( 2) C 47 0.00142 1.07185 385. RY*( 3) C 47 0.00101 0.75348 386. RY*( 4) C 47 0.00040 1.64159 387. RY*( 5) C 47 0.00024 1.88720 388. RY*( 6) C 47 0.00009 2.18717 389. RY*( 7) C 47 0.00006 2.09542 390. RY*( 8) C 47 0.00002 1.92566 391. RY*( 9) C 47 0.00001 2.06270 392. RY*( 10) C 47 0.00000 3.88085 393. RY*( 1) C 48 0.00390 1.14252 394. RY*( 2) C 48 0.00137 1.08368 395. RY*( 3) C 48 0.00094 0.76005 396. RY*( 4) C 48 0.00036 1.59058 397. RY*( 5) C 48 0.00024 1.88438 398. RY*( 6) C 48 0.00010 2.17984 399. RY*( 7) C 48 0.00005 2.12065 400. RY*( 8) C 48 0.00001 1.96719 401. RY*( 9) C 48 0.00001 2.09289 402. RY*( 10) C 48 0.00000 3.77578 403. RY*( 1) C 49 0.00377 1.13097 404. RY*( 2) C 49 0.00146 1.06317 405. RY*( 3) C 49 0.00104 0.75060 406. RY*( 4) C 49 0.00042 1.65034 407. RY*( 5) C 49 0.00024 1.88748 408. RY*( 6) C 49 0.00010 2.19658 409. RY*( 7) C 49 0.00006 2.07112 410. RY*( 8) C 49 0.00003 1.91289 411. RY*( 9) C 49 0.00001 2.07896 412. RY*( 10) C 49 0.00000 3.92784 413. RY*( 1) C 50 0.00471 1.12348 414. RY*( 2) C 50 0.00182 0.97724 415. RY*( 3) C 50 0.00109 0.81531 416. RY*( 4) C 50 0.00062 1.61322 417. RY*( 5) C 50 0.00025 1.91634 418. RY*( 6) C 50 0.00013 2.17941 419. RY*( 7) C 50 0.00004 2.15141 420. RY*( 8) C 50 0.00003 2.23366 421. RY*( 9) C 50 0.00001 2.09651 422. RY*( 10) C 50 0.00000 3.67657 423. RY*( 1) H 51 0.00203 0.68551 424. RY*( 1) H 52 0.00135 0.75225 425. RY*( 1) H 53 0.00172 0.81066 426. RY*( 1) H 54 0.00120 0.66543 427. RY*( 1) H 55 0.00193 0.68370 428. RY*( 1) H 56 0.00118 0.66061 429. RY*( 1) H 57 0.00132 0.74844 430. RY*( 1) H 58 0.00119 0.66331 431. RY*( 1) H 59 0.00137 0.81973 432. RY*( 1) H 60 0.00206 0.68398 433. RY*( 1) H 61 0.00264 0.80566 434. RY*( 1) H 62 0.00190 0.65510 435. RY*( 1) H 63 0.00055 0.60760 436. RY*( 1) H 64 0.00184 0.66789 437. BD*( 1) C 1 - O 2 0.00785 0.30229 438. BD*( 1) C 1 - H 62 0.02042 0.43444 439. BD*( 1) C 1 - H 63 0.00790 0.46281 440. BD*( 1) C 1 - H 64 0.01987 0.43665 441. BD*( 1) O 2 - C 3 0.02808 0.38619 442. BD*( 1) C 3 - C 4 0.03014 0.57797 443. BD*( 1) C 3 - C 8 0.02649 0.57600 444. BD*( 2) C 3 - C 8 0.41100 0.04277 451(v),446(v),184(g),137(g) 445. BD*( 1) C 4 - C 5 0.02978 0.57943 446. BD*( 2) C 4 - C 5 0.40625 0.04586 451(v),444(v),461(v),157(g) 460(v),462(v),143(g) 447. BD*( 1) C 4 - C 17 0.02918 0.47368 448. BD*( 1) C 5 - C 6 0.02644 0.57328 449. BD*( 1) C 5 - O 12 0.02872 0.37620 450. BD*( 1) C 6 - C 7 0.01474 0.60211 451. BD*( 2) C 6 - C 7 0.37633 0.04460 446(v),444(v),164(g),175(g) 184(v) 452. BD*( 1) C 6 - H 11 0.01276 0.48040 453. BD*( 1) C 7 - C 8 0.01469 0.60208 454. BD*( 1) C 7 - H 10 0.01208 0.48247 455. BD*( 1) C 8 - H 9 0.01273 0.48180 456. BD*( 1) O 12 - C 13 0.00791 0.29828 457. BD*( 1) C 13 - H 14 0.00791 0.45909 458. BD*( 1) C 13 - H 15 0.02020 0.43207 459. BD*( 1) C 13 - H 16 0.02038 0.43205 460. BD*( 1) C 17 - C 18 0.03159 0.58230 461. BD*( 2) C 17 - C 18 0.36415 0.05380 471(v),466(v),446(v),474(v) 442(v),445(v),219(g),231(g) 271(v) 462. BD*( 1) C 17 - C 22 0.02578 0.59348 463. BD*( 1) C 18 - C 19 0.02520 0.58661 464. BD*( 1) C 18 - P 27 0.02952 0.24249 465. BD*( 1) C 19 - C 20 0.01777 0.60103 466. BD*( 2) C 19 - C 20 0.33283 0.05080 461(v),471(v),251(g),242(g) 261(v) 467. BD*( 1) C 19 - H 26 0.01606 0.49312 468. BD*( 1) C 20 - C 21 0.01597 0.59845 469. BD*( 1) C 20 - H 25 0.01269 0.48413 470. BD*( 1) C 21 - C 22 0.01533 0.60343 471. BD*( 2) C 21 - C 22 0.32571 0.05404 461(v),466(v),261(g),270(g) 260(g) 472. BD*( 1) C 21 - H 24 0.01234 0.48531 473. BD*( 1) C 22 - H 23 0.01203 0.48708 474. BD*( 1) P 27 - C 28 0.03775 0.21144 475. BD*( 1) P 27 - C 45 0.03797 0.20834 476. BD*( 1) C 28 - C 29 0.02642 0.39596 477. BD*( 1) C 28 - C 33 0.02138 0.39099 478. BD*( 1) C 28 - H 44 0.02076 0.47069 479. BD*( 1) C 29 - C 30 0.01653 0.40162 480. BD*( 1) C 29 - H 42 0.01646 0.46113 481. BD*( 1) C 29 - H 43 0.01257 0.48056 482. BD*( 1) C 30 - C 31 0.01499 0.40186 483. BD*( 1) C 30 - H 40 0.01535 0.45871 484. BD*( 1) C 30 - H 41 0.01081 0.47089 485. BD*( 1) C 31 - C 32 0.01522 0.40149 486. BD*( 1) C 31 - H 38 0.01550 0.45676 487. BD*( 1) C 31 - H 39 0.01067 0.47054 488. BD*( 1) C 32 - C 33 0.01665 0.40244 489. BD*( 1) C 32 - H 36 0.01569 0.45537 490. BD*( 1) C 32 - H 37 0.01059 0.47056 491. BD*( 1) C 33 - H 34 0.01128 0.48002 492. BD*( 1) C 33 - H 35 0.01676 0.46663 493. BD*( 1) C 45 - C 46 0.01991 0.38392 494. BD*( 1) C 45 - C 50 0.02002 0.38260 495. BD*( 1) C 45 - H 61 0.02309 0.47336 496. BD*( 1) C 46 - C 47 0.01599 0.40072 497. BD*( 1) C 46 - H 59 0.01338 0.48358 498. BD*( 1) C 46 - H 60 0.01586 0.45568 499. BD*( 1) C 47 - C 48 0.01480 0.40450 500. BD*( 1) C 47 - H 57 0.01502 0.47486 501. BD*( 1) C 47 - H 58 0.01055 0.47206 502. BD*( 1) C 48 - C 49 0.01492 0.40575 503. BD*( 1) C 48 - H 55 0.01566 0.45855 504. BD*( 1) C 48 - H 56 0.01071 0.47352 505. BD*( 1) C 49 - C 50 0.01560 0.40255 506. BD*( 1) C 49 - H 53 0.01525 0.47930 507. BD*( 1) C 49 - H 54 0.01054 0.47229 508. BD*( 1) C 50 - H 51 0.01566 0.45775 509. BD*( 1) C 50 - H 52 0.01200 0.48665 ------------------------------- Total Lewis 218.24920 ( 98.3105%) Valence non-Lewis 3.41112 ( 1.5365%) Rydberg non-Lewis 0.33968 ( 0.1530%) ------------------------------- Total unit 1 222.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C26H35O2P1\HILL\25-Apr-2021\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\SP hos\\0,1\C\O,1,1.417791976\C,2,1.364933638,1,118.4992108\C,3,1.4077465 96,2,115.2303736,1,179.5528351,0\C,4,1.406207415,3,118.2475018,2,179.5 13491,0\C,5,1.401784372,4,121.2335171,3,0.4206309,0\C,6,1.392480627,5, 118.9424702,4,-0.23038381,0\C,3,1.400959537,4,121.0896704,5,-0.4030894 4,0\H,8,1.083124131,3,121.0768234,4,-179.81771,0\H,7,1.086831357,6,119 .2919763,5,-179.976881,0\H,6,1.083106694,7,119.9138236,8,-179.906705,0 \O,5,1.370116666,6,123.4553636,7,-179.645708,0\C,12,1.417972514,5,118. 453772,6,-1.69553788,0\H,13,1.091666163,12,105.7816543,5,-179.0876416, 0\H,13,1.097953362,12,111.6109002,5,-60.34019927,0\H,13,1.098092614,12 ,111.685709,5,62.12685437,0\C,4,1.499024823,5,120.9902161,6,177.24374, 0\C,17,1.414421623,4,122.5358445,5,99.59901354,0\C,18,1.404916673,17,1 18.0859054,4,179.2567961,0\C,19,1.394921217,18,121.7869847,17,0.143843 74,0\C,20,1.393626113,19,119.7317091,18,0.33022216,0\C,21,1.393135717, 20,119.4057251,19,-0.2987065,0\H,22,1.086705213,21,119.9528286,20,-179 .7075683,0\H,21,1.086999185,20,120.5137534,19,179.9212432,0\H,20,1.087 301411,19,119.8483337,18,-179.9055603,0\H,19,1.085345443,18,119.870623 8,17,-179.7521749,0\P,18,1.866260297,17,118.0742133,4,-1.3854112,0\C,2 7,1.905282587,18,98.89458524,17,-93.85512276,0\C,28,1.53918602,27,117. 5051894,18,-70.67106732,0\C,29,1.539898315,28,111.4723416,27,175.24972 07,0\C,30,1.535629959,29,111.6298448,28,55.15003243,0\C,31,1.535670729 ,30,111.1884748,29,-54.96161025,0\C,28,1.54411914,29,111.0992286,30,-5 4.69453666,0\H,33,1.096748205,28,109.7742993,29,177.0400526,0\H,33,1.0 99183214,28,110.1153554,29,-66.18454004,0\H,32,1.100601249,33,109.0530 834,28,65.76315581,0\H,32,1.098089635,33,110.0106442,28,-177.8106485,0 \H,31,1.100446361,30,109.1636907,29,65.50339346,0\H,31,1.097880627,30, 110.3714998,29,-177.7880377,0\H,30,1.100090122,29,109.0647627,28,-65.6 1861455,0\H,30,1.098173708,29,109.9571056,28,177.9489175,0\H,29,1.0992 4654,28,109.9353228,33,65.80981399,0\H,29,1.096471675,28,110.1209104,3 3,-176.701767,0\H,28,1.100125578,29,107.3505651,30,61.8708748,0\C,27,1 .899615975,18,102.0887123,17,158.5205211,0\C,45,1.548511094,27,111.988 289,18,171.2925905,0\C,46,1.537467219,45,113.506183,27,69.80886311,0\C ,47,1.535863138,46,111.269696,45,55.17920495,0\C,48,1.535660547,47,111 .2635106,46,-54.43916443,0\C,49,1.538042427,48,111.61336,47,54.4272258 2,0\H,50,1.101379841,49,108.5884159,48,64.69001467,0\H,50,1.095530868, 49,109.9704922,48,-179.3160854,0\H,49,1.09774199,48,109.4472726,47,-66 .76224104,0\H,49,1.098092352,48,110.1814804,47,176.1664146,0\H,48,1.10 082832,47,109.1434215,46,66.10873914,0\H,48,1.097886798,47,110.2788363 ,46,-177.2580847,0\H,47,1.097840337,48,109.2708959,49,66.82636986,0\H, 47,1.098015599,48,110.2411693,49,-176.1873002,0\H,46,1.095669999,47,11 0.2393942,48,-179.6631135,0\H,46,1.101262864,47,108.4589037,48,-64.153 96302,0\H,45,1.097135955,46,107.2804602,47,-170.3504098,0\H,1,1.098213 583,2,111.6096863,3,61.57965154,0\H,1,1.091543525,2,105.7626765,3,-179 .6916818,0\H,1,1.097655609,2,111.6222156,3,-60.96324871,0\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-1503.6384458\RMSD=8.585e-09\Dipole=0.46809 53,-0.1809341,-0.0370546\Quadrupole=2.1234113,-4.8703754,2.7469641,-3. 0730427,1.415722,1.1004267\PG=C01 [X(C26H35O2P1)]\\@ The archive entry for this job was punched. 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 33 minutes 9.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 46.6 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 25 19:11:36 2021.