Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611624/Gau-23374.inp" -scrdir="/scratch/webmo-13362/611624/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23375. 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 20-May-2021 ****************************************** %NProcShared=4 Will use up to 4 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; ---- PCy3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 P 4 B10 5 A9 6 D8 0 C 11 B11 4 A10 5 D9 0 C 12 B12 11 A11 4 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 16 B19 15 A18 14 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 15 B22 14 A21 13 D20 0 H 14 B23 13 A22 12 D21 0 H 14 B24 13 A23 12 D22 0 H 13 B25 12 A24 11 D23 0 H 13 B26 12 A25 11 D24 0 H 12 B27 11 A26 4 D25 0 C 11 B28 4 A27 5 D26 0 C 29 B29 11 A28 4 D27 0 C 30 B30 29 A29 11 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 C 29 B33 11 A32 4 D31 0 H 34 B34 29 A33 11 D32 0 H 34 B35 29 A34 11 D33 0 H 33 B36 32 A35 31 D34 0 H 33 B37 32 A36 31 D35 0 H 32 B38 31 A37 30 D36 0 H 32 B39 31 A38 30 D37 0 H 31 B40 30 A39 29 D38 0 H 31 B41 30 A40 29 D39 0 H 30 B42 29 A41 11 D40 0 H 30 B43 29 A42 11 D41 0 H 29 B44 11 A43 4 D42 0 H 4 B45 5 A44 6 D43 0 H 3 B46 4 A45 5 D44 0 H 3 B47 4 A46 5 D45 0 H 2 B48 1 A47 6 D46 0 H 2 B49 1 A48 6 D47 0 H 1 B50 2 A49 3 D48 0 H 1 B51 2 A50 3 D49 0 Variables: B1 1.53425 B2 1.53993 B3 1.54038 B4 1.54676 B5 1.53485 B6 1.09784 B7 1.10024 B8 1.09931 B9 1.09747 B10 1.91014 B11 1.9044 B12 1.54309 B13 1.53992 B14 1.53565 B15 1.53578 B16 1.53837 B17 1.09678 B18 1.09814 B19 1.10035 B20 1.09788 B21 1.09769 B22 1.10044 B23 1.10029 B24 1.09805 B25 1.09679 B26 1.09743 B27 1.1019 B28 1.90186 B29 1.54903 B30 1.53788 B31 1.53378 B32 1.53385 B33 1.5461 B34 1.10038 B35 1.09326 B36 1.10029 B37 1.09798 B38 1.09771 B39 1.10008 B40 1.10043 B41 1.09789 B42 1.09297 B43 1.09964 B44 1.10081 B45 1.10058 B46 1.09979 B47 1.09578 B48 1.1002 B49 1.0979 B50 1.10009 B51 1.09765 A1 111.95652 A2 111.72182 A3 109.53698 A4 111.0013 A5 110.37119 A6 109.29819 A7 109.35113 A8 109.58671 A9 108.03895 A10 96.75368 A11 118.37623 A12 111.34151 A13 111.59656 A14 111.26934 A15 111.71047 A16 110.20191 A17 108.90785 A18 109.12583 A19 110.31957 A20 110.27961 A21 109.1543 A22 109.13799 A23 109.9334 A24 110.69477 A25 110.0893 A26 101.22023 A27 105.08025 A28 109.41534 A29 112.2136 A30 111.55498 A31 110.8413 A32 111.88186 A33 108.94943 A34 111.13383 A35 109.25546 A36 110.37655 A37 110.57508 A38 109.13868 A39 109.2682 A40 109.71891 A41 111.33663 A42 108.34476 A43 110.0657 A44 107.93987 A45 109.6424 A46 110.51376 A47 109.21379 A48 110.37988 A49 109.21619 A50 110.35049 D1 55.73508 D2 -55.3537 D3 -54.41401 D4 176.60456 D5 -66.60813 D6 64.76669 D7 -179.32064 D8 -176.73579 D9 84.38579 D10 69.18683 D11 -172.96428 D12 -55.36094 D13 55.0083 D14 -54.77238 D15 176.91347 D16 -66.8523 D17 65.95065 D18 -177.42417 D19 177.77805 D20 -65.60466 D21 65.40057 D22 -178.13537 D23 -50.77997 D24 66.44614 D25 -46.80069 D26 -167.07809 D27 83.8541 D28 178.93564 D29 -56.82476 D30 53.84496 D31 -156.28462 D32 -56.0483 D33 60.91292 D34 67.10743 D35 -176.16551 D36 176.63989 D37 -66.44115 D38 64.19269 D39 -179.45509 D40 -58.10352 D41 58.23976 D42 -35.81001 D43 -60.26425 D44 65.57488 D45 -176.84193 D46 66.43192 D47 -176.88258 D48 65.98847 D49 -177.21351 Stoichiometry C18H33P Framework group C1[X(C18H33P)] Deg. of freedom 150 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 4.779153 0.047037 0.169935 2 6 0 3.864019 0.918543 1.039946 3 6 0 2.506168 1.182079 0.363064 4 6 0 1.793108 -0.130110 -0.014378 5 6 0 2.724905 -0.988405 -0.901811 6 6 0 4.079385 -1.260151 -0.226735 7 1 0 4.719418 -1.847890 -0.897685 8 1 0 3.921212 -1.875080 0.671802 9 1 0 2.890795 -0.461316 -1.852145 10 1 0 2.245656 -1.940906 -1.161632 11 15 0 0.118186 0.048768 -0.915079 12 6 0 -0.638088 -1.590685 -0.309280 13 6 0 -1.006739 -1.720928 1.183451 14 6 0 -1.438503 -3.157695 1.530783 15 6 0 -2.592069 -3.633249 0.635598 16 6 0 -2.233216 -3.502581 -0.851945 17 6 0 -1.798618 -2.070687 -1.208846 18 1 0 -1.496129 -2.018025 -2.261776 19 1 0 -2.661526 -1.399910 -1.102270 20 1 0 -1.412820 -4.197096 -1.087256 21 1 0 -3.084130 -3.803108 -1.477228 22 1 0 -2.855823 -4.671662 0.874458 23 1 0 -3.486397 -3.027932 0.847097 24 1 0 -0.579530 -3.833327 1.403045 25 1 0 -1.726930 -3.216520 2.588640 26 1 0 -0.162134 -1.426860 1.818365 27 1 0 -1.829476 -1.037626 1.429551 28 1 0 0.193712 -2.290345 -0.490314 29 6 0 -0.802344 1.425010 0.020682 30 6 0 -0.347304 2.805318 -0.515202 31 6 0 -1.073747 3.967883 0.181800 32 6 0 -2.596335 3.844455 0.044093 33 6 0 -3.079254 2.473582 0.534179 34 6 0 -2.334271 1.319033 -0.159321 35 1 0 -2.569452 1.331248 -1.234202 36 1 0 -2.712052 0.369511 0.229158 37 1 0 -2.921207 2.400306 1.620593 38 1 0 -4.159575 2.367443 0.369276 39 1 0 -3.100073 4.648000 0.596837 40 1 0 -2.874131 3.968883 -1.013041 41 1 0 -0.803875 3.977302 1.248586 42 1 0 -0.728509 4.923285 -0.234602 43 1 0 0.732498 2.936886 -0.408925 44 1 0 -0.554917 2.843176 -1.594398 45 1 0 -0.575680 1.367162 1.096350 46 1 0 1.616847 -0.679553 0.922815 47 1 0 2.668413 1.787786 -0.540452 48 1 0 1.881731 1.778008 1.038100 49 1 0 3.692945 0.414889 2.003023 50 1 0 4.352992 1.873873 1.271551 51 1 0 5.049629 0.602370 -0.740360 52 1 0 5.718226 -0.165187 0.697142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3152656 0.2786983 0.1661815 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 12 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 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 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 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 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 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 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 **** 31 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 **** 32 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 **** 33 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 **** 34 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 **** 35 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 **** 36 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 **** 37 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 **** 38 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 **** 39 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 **** 40 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 **** 41 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 **** 42 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 **** 43 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 **** 44 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 **** 45 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 **** 46 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 **** 47 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 **** 48 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 **** 49 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 **** 50 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 **** 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 **** There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 355 symmetry adapted basis functions of A symmetry. 355 basis functions, 688 primitive gaussians, 355 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1712.8352133631 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 355 RedAO= T EigKep= 2.83D-03 NBF= 355 NBsUse= 355 1.00D-06 EigRej= -1.00D+00 NBFU= 355 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1047.17037966 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0081 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.05912 -10.18491 -10.18456 -10.18444 -10.17853 Alpha occ. eigenvalues -- -10.17805 -10.17732 -10.17684 -10.17677 -10.17620 Alpha occ. eigenvalues -- -10.17607 -10.17576 -10.17539 -10.17525 -10.17475 Alpha occ. eigenvalues -- -10.17468 -10.17417 -10.17401 -10.17377 -6.52657 Alpha occ. eigenvalues -- -4.68910 -4.68896 -4.68418 -0.82916 -0.82132 Alpha occ. eigenvalues -- -0.82030 -0.75284 -0.73657 -0.73432 -0.73364 Alpha occ. eigenvalues -- -0.72902 -0.72712 -0.63384 -0.60711 -0.60366 Alpha occ. eigenvalues -- -0.60013 -0.59431 -0.59212 -0.55419 -0.54658 Alpha occ. eigenvalues -- -0.54472 -0.52246 -0.47054 -0.46768 -0.46042 Alpha occ. eigenvalues -- -0.43811 -0.43515 -0.43488 -0.43342 -0.43011 Alpha occ. eigenvalues -- -0.42822 -0.42486 -0.42190 -0.40321 -0.37953 Alpha occ. eigenvalues -- -0.37383 -0.37323 -0.37067 -0.36989 -0.36699 Alpha occ. eigenvalues -- -0.35088 -0.34752 -0.34315 -0.34124 -0.33975 Alpha occ. eigenvalues -- -0.33652 -0.33299 -0.33228 -0.32041 -0.31578 Alpha occ. eigenvalues -- -0.31304 -0.30619 -0.29898 -0.29635 -0.29224 Alpha occ. eigenvalues -- -0.26453 -0.26348 -0.20607 Alpha virt. eigenvalues -- 0.05359 0.06296 0.07351 0.08906 0.09961 Alpha virt. eigenvalues -- 0.10036 0.11156 0.11581 0.12071 0.13018 Alpha virt. eigenvalues -- 0.13477 0.14153 0.14258 0.15000 0.15388 Alpha virt. eigenvalues -- 0.15488 0.16050 0.16340 0.16533 0.16742 Alpha virt. eigenvalues -- 0.17065 0.17296 0.17640 0.17898 0.17971 Alpha virt. eigenvalues -- 0.18286 0.18463 0.18752 0.19195 0.19366 Alpha virt. eigenvalues -- 0.19667 0.20101 0.20595 0.21142 0.21995 Alpha virt. eigenvalues -- 0.22993 0.23304 0.23901 0.24341 0.25447 Alpha virt. eigenvalues -- 0.26138 0.26371 0.26761 0.26873 0.27531 Alpha virt. eigenvalues -- 0.27657 0.28062 0.28737 0.29076 0.29543 Alpha virt. eigenvalues -- 0.29711 0.30511 0.31317 0.31994 0.39029 Alpha virt. eigenvalues -- 0.43307 0.44428 0.46435 0.47785 0.49489 Alpha virt. eigenvalues -- 0.52215 0.52614 0.53642 0.54266 0.54487 Alpha virt. eigenvalues -- 0.54855 0.55355 0.55953 0.56106 0.56853 Alpha virt. eigenvalues -- 0.57705 0.59847 0.60129 0.61091 0.61688 Alpha virt. eigenvalues -- 0.62335 0.62920 0.63832 0.64344 0.65114 Alpha virt. eigenvalues -- 0.65731 0.66337 0.66854 0.66924 0.67362 Alpha virt. eigenvalues -- 0.70450 0.70762 0.71755 0.72085 0.72938 Alpha virt. eigenvalues -- 0.73536 0.74583 0.74823 0.78373 0.79272 Alpha virt. eigenvalues -- 0.80272 0.81269 0.81784 0.82030 0.82248 Alpha virt. eigenvalues -- 0.82815 0.83973 0.84808 0.85603 0.86454 Alpha virt. eigenvalues -- 0.86730 0.87324 0.88088 0.88233 0.88716 Alpha virt. eigenvalues -- 0.88889 0.89395 0.89732 0.89968 0.90433 Alpha virt. eigenvalues -- 0.90542 0.91443 0.91684 0.92789 0.93212 Alpha virt. eigenvalues -- 0.93921 0.94165 0.94671 0.94812 0.95280 Alpha virt. eigenvalues -- 0.95527 0.96215 0.96792 0.96994 0.97330 Alpha virt. eigenvalues -- 0.97957 0.98246 0.98571 0.98761 1.00192 Alpha virt. eigenvalues -- 1.00682 1.02525 1.04190 1.04407 1.05874 Alpha virt. eigenvalues -- 1.07171 1.09391 1.11121 1.12108 1.13263 Alpha virt. eigenvalues -- 1.14441 1.18191 1.19259 1.19590 1.22929 Alpha virt. eigenvalues -- 1.25072 1.26445 1.28613 1.36953 1.38819 Alpha virt. eigenvalues -- 1.39108 1.39475 1.40447 1.40949 1.41786 Alpha virt. eigenvalues -- 1.42786 1.43692 1.45082 1.46524 1.47801 Alpha virt. eigenvalues -- 1.56902 1.59499 1.60665 1.62084 1.63596 Alpha virt. eigenvalues -- 1.65302 1.68841 1.71002 1.71772 1.72729 Alpha virt. eigenvalues -- 1.72975 1.74594 1.75478 1.76331 1.76853 Alpha virt. eigenvalues -- 1.78769 1.80877 1.84290 1.88366 1.88710 Alpha virt. eigenvalues -- 1.88980 1.89942 1.90248 1.90574 1.91293 Alpha virt. eigenvalues -- 1.92106 1.92358 1.93303 1.94622 1.96511 Alpha virt. eigenvalues -- 1.98654 1.99292 1.99870 2.01060 2.01161 Alpha virt. eigenvalues -- 2.01395 2.01684 2.02234 2.03503 2.05193 Alpha virt. eigenvalues -- 2.05746 2.07554 2.08155 2.08395 2.08773 Alpha virt. eigenvalues -- 2.11050 2.12964 2.13742 2.14629 2.15397 Alpha virt. eigenvalues -- 2.15575 2.24558 2.27334 2.27538 2.29187 Alpha virt. eigenvalues -- 2.29920 2.30840 2.35407 2.36402 2.36954 Alpha virt. eigenvalues -- 2.37747 2.38000 2.38247 2.38430 2.38675 Alpha virt. eigenvalues -- 2.39097 2.39920 2.40252 2.40357 2.40889 Alpha virt. eigenvalues -- 2.41153 2.41535 2.43702 2.45319 2.46248 Alpha virt. eigenvalues -- 2.59709 2.60332 2.61024 2.62209 2.62605 Alpha virt. eigenvalues -- 2.62889 2.66713 2.67266 2.67527 2.72636 Alpha virt. eigenvalues -- 2.73075 2.73427 2.74210 2.76180 2.77692 Alpha virt. eigenvalues -- 2.79127 2.79908 2.81518 3.56708 4.13744 Alpha virt. eigenvalues -- 4.14497 4.15135 4.24848 4.26169 4.26785 Alpha virt. eigenvalues -- 4.28379 4.28732 4.30027 4.54471 4.55214 Alpha virt. eigenvalues -- 4.55371 4.55664 4.56333 4.57405 4.59428 Alpha virt. eigenvalues -- 4.60715 4.62789 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.05912 -10.18491 -10.18456 -10.18444 -10.17853 1 1 C 1S -0.00000 -0.00003 -0.00005 0.00014 0.00056 2 2S -0.00000 -0.00002 -0.00007 0.00021 -0.00033 3 2PX 0.00001 0.00001 -0.00002 0.00000 0.00014 4 2PY -0.00001 -0.00000 0.00000 0.00003 -0.00014 5 2PZ 0.00001 0.00000 0.00002 -0.00007 -0.00001 6 3S -0.00007 0.00014 0.00055 -0.00144 0.00165 7 3PX -0.00005 -0.00011 -0.00014 0.00080 -0.00090 8 3PY 0.00004 -0.00004 -0.00019 -0.00007 0.00026 9 3PZ -0.00009 0.00004 -0.00021 0.00023 -0.00022 10 4XX -0.00001 0.00000 -0.00001 -0.00001 -0.00006 11 4YY 0.00000 -0.00001 -0.00001 0.00008 -0.00015 12 4ZZ -0.00000 -0.00000 -0.00000 0.00005 -0.00012 13 4XY 0.00000 0.00000 0.00002 -0.00002 0.00000 14 4XZ -0.00000 -0.00000 0.00000 0.00002 0.00002 15 4YZ -0.00000 -0.00000 0.00001 0.00003 0.00001 16 2 C 1S -0.00000 -0.00001 0.00008 -0.00032 0.05723 17 2S 0.00000 0.00001 0.00009 -0.00034 0.00257 18 2PX 0.00000 -0.00000 -0.00000 0.00015 -0.00002 19 2PY 0.00001 -0.00001 -0.00002 0.00005 0.00003 20 2PZ 0.00000 0.00001 0.00001 0.00003 0.00003 21 3S -0.00009 -0.00010 -0.00049 0.00142 0.00413 22 3PX 0.00005 0.00002 0.00030 -0.00039 -0.00250 23 3PY -0.00011 0.00012 0.00021 -0.00056 0.00025 24 3PZ -0.00001 -0.00007 0.00006 -0.00028 -0.00089 25 4XX -0.00000 0.00000 0.00000 -0.00010 -0.00084 26 4YY -0.00001 -0.00001 0.00003 -0.00006 -0.00069 27 4ZZ 0.00000 0.00000 0.00001 -0.00010 -0.00069 28 4XY -0.00000 -0.00000 -0.00001 0.00003 0.00010 29 4XZ 0.00000 0.00001 -0.00001 0.00003 -0.00010 30 4YZ -0.00000 -0.00000 -0.00001 0.00003 0.00000 31 3 C 1S 0.00000 -0.00018 -0.00020 0.01698 0.99130 32 2S 0.00006 -0.00002 -0.00013 0.00061 0.05037 33 2PX 0.00001 0.00003 -0.00003 -0.00004 0.00011 34 2PY 0.00001 -0.00002 0.00001 -0.00000 -0.00013 35 2PZ 0.00000 -0.00001 -0.00001 -0.00000 -0.00005 36 3S -0.00026 0.00023 0.00089 0.00466 -0.02143 37 3PX 0.00021 -0.00020 -0.00014 -0.00127 -0.00086 38 3PY 0.00024 0.00020 -0.00041 -0.00190 0.00209 39 3PZ 0.00025 0.00016 0.00017 -0.00088 0.00003 40 4XX -0.00002 -0.00003 0.00002 -0.00038 -0.00889 41 4YY -0.00002 -0.00004 -0.00000 -0.00050 -0.00889 42 4ZZ -0.00002 -0.00002 -0.00003 -0.00025 -0.00872 43 4XY -0.00002 0.00001 0.00004 -0.00012 -0.00003 44 4XZ -0.00002 -0.00002 0.00001 -0.00006 -0.00014 45 4YZ -0.00002 0.00001 0.00000 -0.00007 -0.00001 46 4 C 1S -0.00002 0.00018 -0.00738 0.99302 -0.01715 47 2S 0.00001 0.00022 -0.00031 0.05061 -0.00112 48 2PX -0.00009 -0.00005 0.00001 0.00005 -0.00009 49 2PY 0.00001 -0.00001 0.00011 0.00001 -0.00009 50 2PZ -0.00000 0.00001 0.00003 0.00002 -0.00001 51 3S 0.00064 -0.00141 -0.00056 -0.02325 0.00510 52 3PX 0.00027 0.00107 0.00126 -0.00068 0.00146 53 3PY 0.00010 -0.00004 -0.00131 -0.00034 0.00271 54 3PZ -0.00032 0.00008 -0.00050 0.00024 0.00119 55 4XX -0.00008 -0.00002 0.00001 -0.00872 -0.00005 56 4YY -0.00001 0.00004 0.00004 -0.00856 -0.00019 57 4ZZ -0.00004 0.00002 0.00008 -0.00849 0.00002 58 4XY 0.00000 0.00002 -0.00004 0.00001 -0.00005 59 4XZ -0.00004 -0.00000 -0.00006 -0.00001 0.00001 60 4YZ 0.00003 0.00001 0.00001 -0.00005 -0.00007 61 5 C 1S -0.00000 -0.00000 0.00010 0.01164 -0.00270 62 2S 0.00002 -0.00001 0.00021 0.00029 -0.00059 63 2PX 0.00003 0.00004 -0.00006 -0.00006 0.00003 64 2PY -0.00002 -0.00001 0.00003 -0.00002 -0.00016 65 2PZ -0.00001 -0.00001 0.00003 -0.00003 -0.00005 66 3S -0.00022 -0.00016 -0.00113 0.00495 0.00205 67 3PX 0.00022 -0.00037 0.00102 -0.00140 0.00024 68 3PY -0.00025 -0.00004 -0.00070 0.00159 0.00070 69 3PZ -0.00014 -0.00004 -0.00070 0.00127 0.00050 70 4XX -0.00003 -0.00000 0.00001 -0.00036 -0.00006 71 4YY -0.00004 0.00000 0.00007 -0.00030 -0.00007 72 4ZZ -0.00003 -0.00002 0.00004 -0.00033 -0.00010 73 4XY 0.00002 -0.00000 0.00002 0.00010 0.00002 74 4XZ 0.00001 -0.00002 0.00006 0.00012 -0.00000 75 4YZ -0.00001 -0.00000 -0.00004 -0.00013 0.00006 76 6 C 1S -0.00000 0.00002 0.00007 -0.00030 0.00036 77 2S 0.00000 0.00001 0.00008 -0.00028 0.00026 78 2PX 0.00000 -0.00002 0.00001 0.00016 -0.00001 79 2PY -0.00000 0.00001 0.00004 -0.00002 -0.00004 80 2PZ 0.00001 0.00000 -0.00003 -0.00001 0.00006 81 3S 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1S -0.00059 -0.00004 0.00027 -0.00000 -0.00014 353 2S -0.00046 0.00017 0.00081 0.00004 -0.00006 354 52 H 1S 0.00076 0.00012 0.00017 0.00001 0.00042 355 2S 0.00091 0.00021 0.00028 0.00015 0.00069 326 327 328 329 330 326 38 H 1S 0.21534 327 2S 0.17615 0.16268 328 39 H 1S -0.01160 -0.01024 0.21545 329 2S -0.01017 -0.00962 0.17647 0.16252 330 40 H 1S -0.01573 -0.01609 -0.02397 -0.04790 0.21484 331 2S -0.01865 -0.01889 -0.04936 -0.05403 0.17683 332 41 H 1S 0.00281 0.00481 -0.01554 -0.01593 0.02795 333 2S -0.00459 -0.00413 -0.01865 -0.01886 0.05344 334 42 H 1S -0.01073 -0.02275 -0.01154 -0.01011 -0.01577 335 2S -0.02265 -0.03403 -0.01019 -0.00958 -0.01610 336 43 H 1S 0.00447 0.00869 -0.01040 -0.02234 0.00291 337 2S 0.00855 0.01586 -0.02092 -0.03221 0.00566 338 44 H 1S -0.00128 -0.00449 0.00332 0.00621 -0.00184 339 2S -0.00199 -0.00386 -0.00359 -0.00243 0.01424 340 45 H 1S 0.00363 0.00735 -0.00110 -0.00361 -0.00101 341 2S -0.00229 0.00140 -0.00206 -0.00395 0.00685 342 46 H 1S 0.00030 0.00069 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338 44 H 1S 0.01457 0.02813 0.05369 -0.01416 -0.01369 339 2S 0.03175 0.05020 0.07549 -0.01621 -0.01522 340 45 H 1S 0.00437 -0.00239 0.01309 0.00346 0.00707 341 2S 0.01773 0.01337 0.03255 -0.00276 0.00025 342 46 H 1S -0.00103 -0.00081 -0.00183 0.00068 0.00137 343 2S -0.00155 -0.00218 -0.00247 0.00104 0.00215 344 47 H 1S 0.00049 0.00063 0.00014 0.00050 0.00038 345 2S -0.00022 0.00042 0.00039 -0.00037 0.00001 346 48 H 1S -0.00009 -0.00006 0.00583 0.00028 -0.00125 347 2S 0.00258 0.00478 0.01013 -0.00132 -0.00253 348 49 H 1S 0.00028 0.00026 -0.00004 0.00009 0.00005 349 2S 0.00006 0.00004 -0.00011 0.00051 0.00056 350 50 H 1S -0.00008 -0.00020 -0.00050 -0.00000 0.00028 351 2S -0.00024 -0.00049 -0.00069 -0.00008 0.00044 352 51 H 1S -0.00006 0.00004 0.00003 -0.00001 0.00013 353 2S -0.00000 0.00017 -0.00008 0.00025 0.00039 354 52 H 1S 0.00012 -0.00006 -0.00107 -0.00000 0.00029 355 2S 0.00002 -0.00041 -0.00189 0.00000 0.00047 336 337 338 339 340 336 43 H 1S 0.21680 337 2S 0.16867 0.15434 338 44 H 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-0.00059 -0.00327 -0.00035 351 352 353 354 355 351 2S 0.16223 352 51 H 1S -0.00058 0.21481 353 2S -0.00314 0.11639 0.16789 354 52 H 1S -0.00035 -0.00047 -0.00759 0.21540 355 2S -0.00156 -0.00733 -0.02210 0.11593 0.16189 Gross orbital populations: 1 1 1 C 1S 1.99216 2 2S 0.67971 3 2PX 0.70299 4 2PY 0.69404 5 2PZ 0.70566 6 3S 0.59124 7 3PX 0.29179 8 3PY 0.26578 9 3PZ 0.30405 10 4XX 0.00253 11 4YY -0.00448 12 4ZZ 0.00085 13 4XY 0.00749 14 4XZ 0.00889 15 4YZ 0.01028 16 2 C 1S 1.99219 17 2S 0.67994 18 2PX 0.69127 19 2PY 0.71013 20 2PZ 0.69850 21 3S 0.59178 22 3PX 0.26523 23 3PY 0.30744 24 3PZ 0.29868 25 4XX -0.00414 26 4YY 0.00288 27 4ZZ 0.00206 28 4XY 0.00913 29 4XZ 0.00728 30 4YZ 0.00831 31 3 C 1S 1.99223 32 2S 0.67939 33 2PX 0.69421 34 2PY 0.69573 35 2PZ 0.70889 36 3S 0.60292 37 3PX 0.27707 38 3PY 0.28500 39 3PZ 0.31421 40 4XX -0.00329 41 4YY -0.00218 42 4ZZ 0.00194 43 4XY 0.00909 44 4XZ 0.00826 45 4YZ 0.01185 46 4 C 1S 1.99250 47 2S 0.67649 48 2PX 0.67175 49 2PY 0.69077 50 2PZ 0.69313 51 3S 0.63925 52 3PX 0.31797 53 3PY 0.27227 54 3PZ 0.30051 55 4XX -0.00250 56 4YY -0.00353 57 4ZZ 0.00224 58 4XY 0.00736 59 4XZ 0.00688 60 4YZ 0.01056 61 5 C 1S 1.99224 62 2S 0.68000 63 2PX 0.68771 64 2PY 0.70849 65 2PZ 0.69979 66 3S 0.60051 67 3PX 0.27033 68 3PY 0.31062 69 3PZ 0.29813 70 4XX -0.00398 71 4YY 0.00278 72 4ZZ 0.00148 73 4XY 0.00917 74 4XZ 0.00736 75 4YZ 0.00876 76 6 C 1S 1.99219 77 2S 0.67991 78 2PX 0.69461 79 2PY 0.69748 80 2PZ 0.70861 81 3S 0.59173 82 3PX 0.27406 83 3PY 0.28332 84 3PZ 0.31259 85 4XX -0.00308 86 4YY -0.00195 87 4ZZ 0.00172 88 4XY 0.00887 89 4XZ 0.00827 90 4YZ 0.01174 91 7 H 1S 0.53145 92 2S 0.33771 93 8 H 1S 0.53113 94 2S 0.34279 95 9 H 1S 0.52914 96 2S 0.32758 97 10 H 1S 0.53336 98 2S 0.33204 99 11 P 1S 1.99857 100 2S 1.99112 101 2PX 1.98724 102 2PY 1.98737 103 2PZ 1.99022 104 3S 1.27191 105 3PX 0.69270 106 3PY 0.69085 107 3PZ 0.92505 108 4S 0.41864 109 4PX 0.06786 110 4PY 0.06364 111 4PZ 0.42809 112 5XX 0.00811 113 5YY 0.01147 114 5ZZ -0.02084 115 5XY 0.02776 116 5XZ 0.02561 117 5YZ 0.02282 118 12 C 1S 1.99246 119 2S 0.67618 120 2PX 0.69303 121 2PY 0.67677 122 2PZ 0.68522 123 3S 0.64463 124 3PX 0.29753 125 3PY 0.34467 126 3PZ 0.25781 127 4XX 0.00086 128 4YY -0.00208 129 4ZZ -0.00218 130 4XY 0.01055 131 4XZ 0.00808 132 4YZ 0.00600 133 13 C 1S 1.99226 134 2S 0.67931 135 2PX 0.71285 136 2PY 0.69443 137 2PZ 0.69023 138 3S 0.59910 139 3PX 0.32566 140 3PY 0.28257 141 3PZ 0.26950 142 4XX 0.00297 143 4YY -0.00223 144 4ZZ -0.00192 145 4XY 0.01048 146 4XZ 0.00938 147 4YZ 0.00662 148 14 C 1S 1.99219 149 2S 0.68005 150 2PX 0.70011 151 2PY 0.69068 152 2PZ 0.70785 153 3S 0.59308 154 3PX 0.29138 155 3PY 0.27379 156 3PZ 0.30475 157 4XX -0.00071 158 4YY -0.00247 159 4ZZ 0.00700 160 4XY 0.01189 161 4XZ 0.00583 162 4YZ 0.00391 163 15 C 1S 1.99216 164 2S 0.67963 165 2PX 0.69703 166 2PY 0.71370 167 2PZ 0.69062 168 3S 0.59168 169 3PX 0.28923 170 3PY 0.32014 171 3PZ 0.25332 172 4XX 0.00058 173 4YY 0.00678 174 4ZZ -0.00381 175 4XY 0.00904 176 4XZ 0.00782 177 4YZ 0.00507 178 16 C 1S 1.99218 179 2S 0.67974 180 2PX 0.71154 181 2PY 0.69331 182 2PZ 0.69511 183 3S 0.59366 184 3PX 0.32026 185 3PY 0.28041 186 3PZ 0.26889 187 4XX 0.00308 188 4YY -0.00177 189 4ZZ -0.00182 190 4XY 0.01054 191 4XZ 0.00915 192 4YZ 0.00626 193 17 C 1S 1.99224 194 2S 0.67981 195 2PX 0.69692 196 2PY 0.69205 197 2PZ 0.70857 198 3S 0.59866 199 3PX 0.29152 200 3PY 0.27512 201 3PZ 0.31095 202 4XX -0.00058 203 4YY -0.00269 204 4ZZ 0.00655 205 4XY 0.01221 206 4XZ 0.00596 207 4YZ 0.00402 208 18 H 1S 0.53022 209 2S 0.32539 210 19 H 1S 0.53208 211 2S 0.33234 212 20 H 1S 0.53106 213 2S 0.34229 214 21 H 1S 0.53149 215 2S 0.33840 216 22 H 1S 0.53169 217 2S 0.33862 218 23 H 1S 0.53103 219 2S 0.34322 220 24 H 1S 0.53105 221 2S 0.34208 222 25 H 1S 0.53156 223 2S 0.33935 224 26 H 1S 0.53340 225 2S 0.33308 226 27 H 1S 0.53288 227 2S 0.32839 228 28 H 1S 0.53015 229 2S 0.32888 230 29 C 1S 1.99240 231 2S 0.67680 232 2PX 0.68166 233 2PY 0.67594 234 2PZ 0.69854 235 3S 0.63524 236 3PX 0.27228 237 3PY 0.29739 238 3PZ 0.31309 239 4XX -0.00184 240 4YY -0.00236 241 4ZZ 0.00821 242 4XY 0.00716 243 4XZ 0.00507 244 4YZ 0.00514 245 30 C 1S 1.99225 246 2S 0.67924 247 2PX 0.71621 248 2PY 0.67707 249 2PZ 0.70529 250 3S 0.60328 251 3PX 0.31605 252 3PY 0.25189 253 3PZ 0.31163 254 4XX 0.00825 255 4YY -0.00393 256 4ZZ 0.00640 257 4XY 0.00630 258 4XZ 0.00251 259 4YZ 0.00604 260 31 C 1S 1.99219 261 2S 0.67987 262 2PX 0.69242 263 2PY 0.70198 264 2PZ 0.70628 265 3S 0.59153 266 3PX 0.25958 267 3PY 0.29681 268 3PZ 0.31466 269 4XX -0.00324 270 4YY 0.00336 271 4ZZ 0.00641 272 4XY 0.00784 273 4XZ 0.00584 274 4YZ 0.00536 275 32 C 1S 1.99216 276 2S 0.67982 277 2PX 0.69426 278 2PY 0.69901 279 2PZ 0.70978 280 3S 0.59050 281 3PX 0.26282 282 3PY 0.27760 283 3PZ 0.32024 284 4XX -0.00259 285 4YY 0.00018 286 4ZZ 0.00669 287 4XY 0.00880 288 4XZ 0.00596 289 4YZ 0.00656 290 33 C 1S 1.99219 291 2S 0.68011 292 2PX 0.70764 293 2PY 0.68951 294 2PZ 0.70277 295 3S 0.59066 296 3PX 0.30872 297 3PY 0.25192 298 3PZ 0.31037 299 4XX 0.00785 300 4YY -0.00416 301 4ZZ 0.00705 302 4XY 0.00638 303 4XZ 0.00243 304 4YZ 0.00600 305 34 C 1S 1.99225 306 2S 0.67884 307 2PX 0.68021 308 2PY 0.70783 309 2PZ 0.71002 310 3S 0.60641 311 3PX 0.26244 312 3PY 0.30215 313 3PZ 0.31964 314 4XX -0.00316 315 4YY 0.00305 316 4ZZ 0.00657 317 4XY 0.00853 318 4XZ 0.00548 319 4YZ 0.00495 320 35 H 1S 0.52975 321 2S 0.33079 322 36 H 1S 0.53570 323 2S 0.32268 324 37 H 1S 0.53110 325 2S 0.34217 326 38 H 1S 0.53155 327 2S 0.33845 328 39 H 1S 0.53186 329 2S 0.33958 330 40 H 1S 0.53098 331 2S 0.34049 332 41 H 1S 0.53106 333 2S 0.34347 334 42 H 1S 0.53152 335 2S 0.33828 336 43 H 1S 0.53407 337 2S 0.32500 338 44 H 1S 0.52915 339 2S 0.32899 340 45 H 1S 0.52956 341 2S 0.33644 342 46 H 1S 0.53100 343 2S 0.33196 344 47 H 1S 0.53141 345 2S 0.33016 346 48 H 1S 0.53405 347 2S 0.32844 348 49 H 1S 0.53114 349 2S 0.34211 350 50 H 1S 0.53150 351 2S 0.33806 352 51 H 1S 0.53092 353 2S 0.34046 354 52 H 1S 0.53174 355 2S 0.33879 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.252976 2 C -0.260681 3 C -0.275334 4 C -0.275644 5 C -0.273385 6 C -0.260055 7 H 0.130840 8 H 0.126078 9 H 0.143279 10 H 0.134592 11 P 0.411788 12 C -0.289535 13 C -0.271207 14 C -0.259322 15 C -0.252992 16 C -0.260552 17 C -0.271310 18 H 0.144388 19 H 0.135581 20 H 0.126647 21 H 0.130109 22 H 0.129689 23 H 0.125745 24 H 0.126867 25 H 0.129092 26 H 0.133523 27 H 0.138727 28 H 0.140973 29 C -0.264708 30 C -0.278497 31 C -0.260885 32 C -0.251801 33 C -0.259446 34 C -0.285215 35 H 0.139463 36 H 0.141616 37 H 0.126728 38 H 0.130005 39 H 0.128559 40 H 0.128529 41 H 0.125473 42 H 0.130195 43 H 0.140933 44 H 0.141857 45 H 0.134003 46 H 0.137047 47 H 0.138426 48 H 0.137511 49 H 0.126749 50 H 0.130445 51 H 0.128626 52 H 0.129464 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005113 2 C -0.003487 3 C 0.000602 4 C -0.138596 5 C 0.004487 6 C -0.003137 11 P 0.411788 12 C -0.148563 13 C 0.001044 14 C -0.003364 15 C 0.002443 16 C -0.003797 17 C 0.008658 29 C -0.130706 30 C 0.004292 31 C -0.005217 32 C 0.005287 33 C -0.002713 34 C -0.004135 Electronic spatial extent (au): = 7022.3286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0219 Y= -0.1477 Z= 1.2666 Tot= 1.2754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.9066 YY= -127.5068 ZZ= -132.2216 XY= -0.1650 XZ= 0.2014 YZ= 0.2943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9718 YY= 1.3715 ZZ= -3.3433 XY= -0.1650 XZ= 0.2014 YZ= 0.2943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6145 YYY= -0.4585 ZZZ= 9.3682 XYY= 1.2969 XXY= 0.8413 XXZ= -2.6658 XZZ= -0.4196 YZZ= -0.0390 YYZ= -2.2891 XYZ= 0.1386 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4804.8720 YYYY= -4216.6916 ZZZZ= -741.6268 XXXY= 1.7562 XXXZ= 0.6077 YYYX= 1.7487 YYYZ= -1.8089 ZZZX= 0.8072 ZZZY= 1.5577 XXYY= -1506.5738 XXZZ= -917.5752 YYZZ= -822.2808 XXYZ= -0.3807 YYXZ= -1.0803 ZZXY= -3.0149 N-N= 1.712835213363D+03 E-N=-5.868131569399D+03 KE= 1.038752516410D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.059124 106.044231 2 O -10.184911 15.888522 3 O -10.184557 15.888705 4 O -10.184439 15.888993 5 O -10.178526 15.885548 6 O -10.178050 15.885714 7 O -10.177322 15.885521 8 O -10.176838 15.885755 9 O -10.176773 15.885568 10 O -10.176197 15.884560 11 O -10.176070 15.885815 12 O -10.175758 15.885921 13 O -10.175394 15.885092 14 O -10.175252 15.886878 15 O -10.174748 15.884099 16 O -10.174682 15.885623 17 O -10.174174 15.886761 18 O -10.174005 15.886697 19 O -10.173766 15.886420 20 O -6.526571 15.680158 21 O -4.689102 14.696275 22 O -4.688962 14.696363 23 O -4.684180 14.713769 24 O -0.829165 1.268809 25 O -0.821324 1.286181 26 O -0.820304 1.288497 27 O -0.752838 1.381405 28 O -0.736570 1.370721 29 O -0.734324 1.385791 30 O -0.733636 1.388847 31 O -0.729025 1.421508 32 O -0.727123 1.428947 33 O -0.633840 1.490622 34 O -0.607115 1.332129 35 O -0.603660 1.348361 36 O -0.600135 1.363910 37 O -0.594307 1.397562 38 O -0.592121 1.399478 39 O -0.554194 1.213568 40 O -0.546579 1.106785 41 O -0.544719 1.102686 42 O -0.522459 1.311540 43 O -0.470538 0.937157 44 O -0.467677 0.953728 45 O -0.460417 0.993916 46 O -0.438113 0.970089 47 O -0.435152 0.964492 48 O -0.434875 0.993524 49 O -0.433417 0.986792 50 O -0.430113 1.003829 51 O -0.428221 1.014134 52 O -0.424856 1.095888 53 O -0.421899 1.058609 54 O -0.403214 1.210485 55 O -0.379525 1.207435 56 O -0.373833 1.200505 57 O -0.373235 1.156694 58 O -0.370671 1.276286 59 O -0.369890 1.216564 60 O -0.366986 1.218003 61 O -0.350876 1.279487 62 O -0.347524 1.252931 63 O -0.343148 1.220492 64 O -0.341239 1.137291 65 O -0.339748 1.151673 66 O -0.336521 1.202240 67 O -0.332995 1.167632 68 O -0.332279 1.164099 69 O -0.320406 1.223318 70 O -0.315782 1.095440 71 O -0.313043 1.093736 72 O -0.306188 1.240167 73 O -0.298978 1.334926 74 O -0.296353 1.334446 75 O -0.292243 1.346976 76 O -0.264528 1.533990 77 O -0.263476 1.561648 78 O -0.206073 1.507300 79 V 0.053592 1.330361 80 V 0.062959 1.295171 81 V 0.073506 0.940139 82 V 0.089057 0.966443 83 V 0.099610 0.944819 84 V 0.100358 0.930154 85 V 0.111555 0.941963 86 V 0.115809 0.922764 87 V 0.120715 1.031725 88 V 0.130176 1.139223 89 V 0.134767 1.011631 90 V 0.141526 1.096578 91 V 0.142579 1.374532 92 V 0.149999 1.227616 93 V 0.153878 1.000242 94 V 0.154884 1.052816 95 V 0.160501 1.111660 96 V 0.163402 1.066705 97 V 0.165327 1.082853 98 V 0.167423 1.092186 99 V 0.170651 1.214975 100 V 0.172965 1.051825 101 V 0.176395 1.051330 102 V 0.178984 1.070568 103 V 0.179705 1.050219 104 V 0.182863 1.117775 105 V 0.184634 1.074160 106 V 0.187520 1.152960 107 V 0.191952 1.147361 108 V 0.193655 1.107450 109 V 0.196672 1.230862 110 V 0.201012 1.194832 111 V 0.205954 1.250977 112 V 0.211422 1.129361 113 V 0.219950 1.336419 114 V 0.229928 1.326799 115 V 0.233035 1.412655 116 V 0.239014 1.533807 117 V 0.243405 1.470794 118 V 0.254471 1.624290 119 V 0.261383 1.527103 120 V 0.263711 1.586871 121 V 0.267610 1.542333 122 V 0.268731 1.434234 123 V 0.275311 1.550923 124 V 0.276570 1.568345 125 V 0.280620 1.503087 126 V 0.287368 1.565143 127 V 0.290757 1.501141 128 V 0.295434 1.637649 129 V 0.297111 1.617623 130 V 0.305111 1.651011 131 V 0.313168 1.512725 132 V 0.319937 1.705702 133 V 0.390295 2.096992 134 V 0.433068 2.068600 135 V 0.444278 2.253537 136 V 0.464349 1.883831 137 V 0.477849 1.781926 138 V 0.494892 1.847928 139 V 0.522152 1.842081 140 V 0.526145 1.807967 141 V 0.536417 1.770239 142 V 0.542663 1.711377 143 V 0.544868 1.741274 144 V 0.548552 1.806120 145 V 0.553549 1.770445 146 V 0.559529 1.765015 147 V 0.561055 1.810784 148 V 0.568535 1.855811 149 V 0.577051 1.916194 150 V 0.598466 2.123173 151 V 0.601290 2.197840 152 V 0.610909 2.330424 153 V 0.616881 2.374236 154 V 0.623349 2.280111 155 V 0.629196 2.328821 156 V 0.638323 2.470770 157 V 0.643443 2.393265 158 V 0.651136 2.587513 159 V 0.657306 2.593320 160 V 0.663367 2.478416 161 V 0.668540 2.571169 162 V 0.669240 2.626697 163 V 0.673620 2.634632 164 V 0.704497 2.440069 165 V 0.707619 2.514033 166 V 0.717551 2.611648 167 V 0.720853 2.468855 168 V 0.729375 2.477921 169 V 0.735357 2.495026 170 V 0.745826 2.496431 171 V 0.748234 2.574343 172 V 0.783727 2.402887 173 V 0.792717 2.459749 174 V 0.802724 2.253893 175 V 0.812689 2.381833 176 V 0.817841 2.413104 177 V 0.820300 2.504132 178 V 0.822477 2.382251 179 V 0.828148 2.338615 180 V 0.839728 2.437559 181 V 0.848079 2.571978 182 V 0.856026 2.574069 183 V 0.864536 2.605727 184 V 0.867301 2.536531 185 V 0.873241 2.551218 186 V 0.880879 2.535636 187 V 0.882330 2.589498 188 V 0.887157 2.575943 189 V 0.888889 2.629760 190 V 0.893947 2.612212 191 V 0.897321 2.472797 192 V 0.899683 2.442214 193 V 0.904334 2.525307 194 V 0.905422 2.396168 195 V 0.914428 2.461410 196 V 0.916844 2.594722 197 V 0.927894 2.459994 198 V 0.932122 2.456597 199 V 0.939208 2.566794 200 V 0.941649 2.578911 201 V 0.946714 2.506591 202 V 0.948123 2.567887 203 V 0.952799 2.550468 204 V 0.955270 2.682502 205 V 0.962151 2.528789 206 V 0.967924 2.598840 207 V 0.969937 2.666765 208 V 0.973298 2.537200 209 V 0.979573 2.528242 210 V 0.982460 2.451658 211 V 0.985713 2.575033 212 V 0.987605 2.572772 213 V 1.001924 2.509380 214 V 1.006817 2.482803 215 V 1.025248 2.523821 216 V 1.041903 2.492044 217 V 1.044070 2.467635 218 V 1.058737 2.277054 219 V 1.071713 2.249976 220 V 1.093909 2.490353 221 V 1.111214 2.367555 222 V 1.121077 2.443586 223 V 1.132626 2.334779 224 V 1.144414 2.425886 225 V 1.181908 2.312356 226 V 1.192585 2.319520 227 V 1.195902 2.282712 228 V 1.229295 2.328070 229 V 1.250718 2.454259 230 V 1.264449 2.466148 231 V 1.286129 2.599383 232 V 1.369531 2.567955 233 V 1.388192 2.545261 234 V 1.391080 2.562585 235 V 1.394755 2.563373 236 V 1.404469 2.534596 237 V 1.409492 2.542855 238 V 1.417863 2.522176 239 V 1.427864 2.563731 240 V 1.436921 2.577436 241 V 1.450823 2.583061 242 V 1.465239 2.566524 243 V 1.478006 2.586327 244 V 1.569021 2.611285 245 V 1.594989 2.676456 246 V 1.606646 2.695900 247 V 1.620843 2.729323 248 V 1.635959 2.698562 249 V 1.653023 2.733998 250 V 1.688407 2.827277 251 V 1.710020 2.860252 252 V 1.717721 2.932845 253 V 1.727293 2.896120 254 V 1.729752 2.971271 255 V 1.745942 2.918826 256 V 1.754781 2.955698 257 V 1.763309 2.955669 258 V 1.768526 2.993282 259 V 1.787689 3.063006 260 V 1.808769 3.046096 261 V 1.842900 3.067468 262 V 1.883664 3.288350 263 V 1.887102 3.381486 264 V 1.889804 3.356495 265 V 1.899416 3.286771 266 V 1.902479 3.388648 267 V 1.905736 3.372035 268 V 1.912932 3.220462 269 V 1.921064 3.162129 270 V 1.923576 3.125048 271 V 1.933028 3.122079 272 V 1.946217 3.145630 273 V 1.965114 3.217293 274 V 1.986542 3.336930 275 V 1.992917 3.352847 276 V 1.998699 3.369841 277 V 2.010595 3.319970 278 V 2.011607 3.373774 279 V 2.013952 3.387970 280 V 2.016837 3.350977 281 V 2.022335 3.422591 282 V 2.035026 3.370455 283 V 2.051931 3.459481 284 V 2.057458 3.524212 285 V 2.075545 3.484576 286 V 2.081553 3.365992 287 V 2.083946 3.410399 288 V 2.087729 3.387866 289 V 2.110500 3.499507 290 V 2.129637 3.479838 291 V 2.137415 3.503290 292 V 2.146293 3.495794 293 V 2.153971 3.510167 294 V 2.155754 3.496700 295 V 2.245579 3.692044 296 V 2.273342 3.672614 297 V 2.275383 3.673417 298 V 2.291868 3.679531 299 V 2.299203 3.684320 300 V 2.308397 3.699330 301 V 2.354073 3.724562 302 V 2.364020 3.727924 303 V 2.369537 3.727331 304 V 2.377466 3.733032 305 V 2.379999 3.743920 306 V 2.382472 3.724565 307 V 2.384297 3.707862 308 V 2.386753 3.742875 309 V 2.390970 3.738815 310 V 2.399199 3.756948 311 V 2.402521 3.759541 312 V 2.403570 3.757802 313 V 2.408886 3.782111 314 V 2.411529 3.768459 315 V 2.415347 3.743922 316 V 2.437023 3.806310 317 V 2.453187 3.791029 318 V 2.462480 3.834849 319 V 2.597089 4.154281 320 V 2.603320 4.161026 321 V 2.610244 4.183189 322 V 2.622089 4.200439 323 V 2.626052 4.208722 324 V 2.628891 4.229185 325 V 2.667132 4.112400 326 V 2.672663 4.100271 327 V 2.675265 4.094566 328 V 2.726358 4.277693 329 V 2.730751 4.277838 330 V 2.734273 4.282897 331 V 2.742104 4.292410 332 V 2.761801 4.329173 333 V 2.776925 4.317954 334 V 2.791267 4.346530 335 V 2.799084 4.350997 336 V 2.815181 4.353594 337 V 3.567085 10.595917 338 V 4.137441 10.188673 339 V 4.144973 10.208475 340 V 4.151348 10.238611 341 V 4.248478 10.362936 342 V 4.261690 10.373539 343 V 4.267852 10.397057 344 V 4.283795 10.418540 345 V 4.287320 10.420190 346 V 4.300266 10.435198 347 V 4.544706 10.619154 348 V 4.552143 10.454893 349 V 4.553715 10.444471 350 V 4.556639 10.546275 351 V 4.563328 10.630247 352 V 4.574050 10.631233 353 V 4.594277 10.625244 354 V 4.607153 10.667606 355 V 4.627887 10.720302 Total kinetic energy from orbitals= 1.038752516410D+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: PCy3 Storage needed: 386594 in NPA, 507888 in NBO ( 104843560 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.03876 2 C 1 S Val( 2S) 1.03290 -0.22415 3 C 1 S Ryd( 3S) 0.00062 1.47193 4 C 1 S Ryd( 4S) 0.00002 4.28632 5 C 1 px Val( 2p) 1.15909 -0.06539 6 C 1 px Ryd( 3p) 0.00282 0.73418 7 C 1 py Val( 2p) 1.07821 -0.05979 8 C 1 py Ryd( 3p) 0.00177 0.67384 9 C 1 pz Val( 2p) 1.17806 -0.06697 10 C 1 pz Ryd( 3p) 0.00269 0.78400 11 C 1 dxy Ryd( 3d) 0.00059 2.17341 12 C 1 dxz Ryd( 3d) 0.00081 2.17292 13 C 1 dyz Ryd( 3d) 0.00092 2.16121 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.06916 15 C 1 dz2 Ryd( 3d) 0.00053 2.00680 16 C 2 S Cor( 1S) 1.99933 -10.04037 17 C 2 S Val( 2S) 1.03188 -0.22433 18 C 2 S Ryd( 3S) 0.00069 1.48764 19 C 2 S Ryd( 4S) 0.00002 4.28844 20 C 2 px Val( 2p) 1.06382 -0.05880 21 C 2 px Ryd( 3p) 0.00218 0.68451 22 C 2 py Val( 2p) 1.19217 -0.06950 23 C 2 py Ryd( 3p) 0.00417 0.84847 24 C 2 pz Val( 2p) 1.15459 -0.06641 25 C 2 pz Ryd( 3p) 0.00139 0.66432 26 C 2 dxy Ryd( 3d) 0.00081 2.13194 27 C 2 dxz Ryd( 3d) 0.00059 2.15433 28 C 2 dyz Ryd( 3d) 0.00080 2.13103 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.08594 30 C 2 dz2 Ryd( 3d) 0.00075 2.07438 31 C 3 S Cor( 1S) 1.99929 -10.03827 32 C 3 S Val( 2S) 1.02349 -0.22295 33 C 3 S Ryd( 3S) 0.00078 1.50731 34 C 3 S Ryd( 4S) 0.00002 4.28565 35 C 3 px Val( 2p) 1.09460 -0.06727 36 C 3 px Ryd( 3p) 0.00276 0.80907 37 C 3 py Val( 2p) 1.12446 -0.06931 38 C 3 py Ryd( 3p) 0.00181 0.69245 39 C 3 pz Val( 2p) 1.20558 -0.07363 40 C 3 pz Ryd( 3p) 0.00363 0.86268 41 C 3 dxy Ryd( 3d) 0.00076 2.14976 42 C 3 dxz Ryd( 3d) 0.00073 2.16566 43 C 3 dyz Ryd( 3d) 0.00112 2.18337 44 C 3 dx2y2 Ryd( 3d) 0.00050 2.13248 45 C 3 dz2 Ryd( 3d) 0.00048 2.03027 46 C 4 S Cor( 1S) 1.99923 -10.05082 47 C 4 S Val( 2S) 1.05464 -0.26894 48 C 4 S Ryd( 3S) 0.00237 1.57427 49 C 4 S Ryd( 4S) 0.00003 4.27715 50 C 4 px Val( 2p) 1.17763 -0.13044 51 C 4 px Ryd( 3p) 0.00495 0.93011 52 C 4 py Val( 2p) 1.09873 -0.08145 53 C 4 py Ryd( 3p) 0.00248 0.85306 54 C 4 pz Val( 2p) 1.19281 -0.09462 55 C 4 pz Ryd( 3p) 0.00351 0.87292 56 C 4 dxy Ryd( 3d) 0.00064 2.17980 57 C 4 dxz Ryd( 3d) 0.00090 2.09900 58 C 4 dyz Ryd( 3d) 0.00099 2.17289 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.05907 60 C 4 dz2 Ryd( 3d) 0.00069 2.05437 61 C 5 S Cor( 1S) 1.99930 -10.03692 62 C 5 S Val( 2S) 1.02687 -0.22259 63 C 5 S Ryd( 3S) 0.00099 1.52747 64 C 5 S Ryd( 4S) 0.00002 4.27768 65 C 5 px Val( 2p) 1.06808 -0.06354 66 C 5 px Ryd( 3p) 0.00270 0.76295 67 C 5 py Val( 2p) 1.19409 -0.07063 68 C 5 py Ryd( 3p) 0.00410 0.86319 69 C 5 pz Val( 2p) 1.15961 -0.06853 70 C 5 pz Ryd( 3p) 0.00171 0.68876 71 C 5 dxy Ryd( 3d) 0.00080 2.12941 72 C 5 dxz Ryd( 3d) 0.00061 2.17925 73 C 5 dyz Ryd( 3d) 0.00084 2.15605 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.11644 75 C 5 dz2 Ryd( 3d) 0.00072 2.07006 76 C 6 S Cor( 1S) 1.99932 -10.03913 77 C 6 S Val( 2S) 1.03191 -0.22352 78 C 6 S Ryd( 3S) 0.00065 1.47973 79 C 6 S Ryd( 4S) 0.00002 4.29249 80 C 6 px Val( 2p) 1.08866 -0.05984 81 C 6 px Ryd( 3p) 0.00253 0.71165 82 C 6 py Val( 2p) 1.12477 -0.06343 83 C 6 py Ryd( 3p) 0.00179 0.65886 84 C 6 pz Val( 2p) 1.19899 -0.06865 85 C 6 pz Ryd( 3p) 0.00337 0.82500 86 C 6 dxy Ryd( 3d) 0.00074 2.14420 87 C 6 dxz Ryd( 3d) 0.00074 2.14002 88 C 6 dyz Ryd( 3d) 0.00110 2.18098 89 C 6 dx2y2 Ryd( 3d) 0.00052 2.11026 90 C 6 dz2 Ryd( 3d) 0.00047 2.00900 91 H 7 S Val( 1S) 0.76037 0.10208 92 H 7 S Ryd( 2S) 0.00120 0.65678 93 H 8 S Val( 1S) 0.77488 0.08982 94 H 8 S Ryd( 2S) 0.00183 0.68043 95 H 9 S Val( 1S) 0.76424 0.09939 96 H 9 S Ryd( 2S) 0.00196 0.70467 97 H 10 S Val( 1S) 0.76514 0.10204 98 H 10 S Ryd( 2S) 0.00129 0.74106 99 P 11 S Cor( 1S) 2.00000 -76.13441 100 P 11 S Cor( 2S) 1.99910 -7.26018 101 P 11 S Val( 3S) 1.44130 -0.43056 102 P 11 S Ryd( 4S) 0.00282 1.04735 103 P 11 S Ryd( 5S) 0.00001 3.49051 104 P 11 px Cor( 2p) 1.99986 -4.68178 105 P 11 px Val( 3p) 0.65425 -0.03598 106 P 11 px Ryd( 4p) 0.00243 0.58954 107 P 11 py Cor( 2p) 1.99984 -4.68152 108 P 11 py Val( 3p) 0.65101 -0.02544 109 P 11 py Ryd( 4p) 0.00286 0.55617 110 P 11 pz Cor( 2p) 1.99989 -4.67893 111 P 11 pz Val( 3p) 1.35981 -0.09447 112 P 11 pz Ryd( 4p) 0.00515 0.44173 113 P 11 dxy Ryd( 3d) 0.00509 1.09570 114 P 11 dxz Ryd( 3d) 0.00554 1.05082 115 P 11 dyz Ryd( 3d) 0.00487 1.02996 116 P 11 dx2y2 Ryd( 3d) 0.00492 1.10047 117 P 11 dz2 Ryd( 3d) 0.00191 1.01582 118 C 12 S Cor( 1S) 1.99923 -10.05128 119 C 12 S Val( 2S) 1.05396 -0.27055 120 C 12 S Ryd( 3S) 0.00207 1.55508 121 C 12 S Ryd( 4S) 0.00003 4.28357 122 C 12 px Val( 2p) 1.16173 -0.09436 123 C 12 px Ryd( 3p) 0.00234 0.89892 124 C 12 py Val( 2p) 1.24919 -0.13308 125 C 12 py Ryd( 3p) 0.00576 0.98530 126 C 12 pz Val( 2p) 1.07119 -0.08485 127 C 12 pz Ryd( 3p) 0.00328 0.79527 128 C 12 dxy Ryd( 3d) 0.00118 2.18239 129 C 12 dxz Ryd( 3d) 0.00070 2.15881 130 C 12 dyz Ryd( 3d) 0.00068 1.97033 131 C 12 dx2y2 Ryd( 3d) 0.00049 1.99967 132 C 12 dz2 Ryd( 3d) 0.00097 2.25067 133 C 13 S Cor( 1S) 1.99928 -10.03759 134 C 13 S Val( 2S) 1.02320 -0.22053 135 C 13 S Ryd( 3S) 0.00107 1.52398 136 C 13 S Ryd( 4S) 0.00002 4.28523 137 C 13 px Val( 2p) 1.22106 -0.07235 138 C 13 px Ryd( 3p) 0.00425 0.88134 139 C 13 py Val( 2p) 1.10591 -0.06593 140 C 13 py Ryd( 3p) 0.00198 0.71550 141 C 13 pz Val( 2p) 1.09408 -0.06503 142 C 13 pz Ryd( 3p) 0.00217 0.70000 143 C 13 dxy Ryd( 3d) 0.00100 2.15472 144 C 13 dxz Ryd( 3d) 0.00086 2.13172 145 C 13 dyz Ryd( 3d) 0.00050 2.00609 146 C 13 dx2y2 Ryd( 3d) 0.00049 2.10911 147 C 13 dz2 Ryd( 3d) 0.00071 2.25722 148 C 14 S Cor( 1S) 1.99933 -10.04065 149 C 14 S Val( 2S) 1.03320 -0.22535 150 C 14 S Ryd( 3S) 0.00069 1.48660 151 C 14 S Ryd( 4S) 0.00002 4.28353 152 C 14 px Val( 2p) 1.13867 -0.06547 153 C 14 px Ryd( 3p) 0.00219 0.72665 154 C 14 py Val( 2p) 1.08458 -0.06051 155 C 14 py Ryd( 3p) 0.00148 0.65393 156 C 14 pz Val( 2p) 1.18667 -0.06901 157 C 14 pz Ryd( 3p) 0.00409 0.81753 158 C 14 dxy Ryd( 3d) 0.00104 2.17921 159 C 14 dxz Ryd( 3d) 0.00052 2.12133 160 C 14 dyz Ryd( 3d) 0.00032 1.97804 161 C 14 dx2y2 Ryd( 3d) 0.00050 2.09189 162 C 14 dz2 Ryd( 3d) 0.00119 2.20733 163 C 15 S Cor( 1S) 1.99933 -10.03907 164 C 15 S Val( 2S) 1.03345 -0.22453 165 C 15 S Ryd( 3S) 0.00063 1.47202 166 C 15 S Ryd( 4S) 0.00002 4.28415 167 C 15 px Val( 2p) 1.14023 -0.06422 168 C 15 px Ryd( 3p) 0.00132 0.65702 169 C 15 py Val( 2p) 1.22881 -0.07074 170 C 15 py Ryd( 3p) 0.00436 0.89707 171 C 15 pz Val( 2p) 1.04594 -0.05742 172 C 15 pz Ryd( 3p) 0.00156 0.64095 173 C 15 dxy Ryd( 3d) 0.00089 2.12304 174 C 15 dxz Ryd( 3d) 0.00060 2.14434 175 C 15 dyz Ryd( 3d) 0.00044 1.96504 176 C 15 dx2y2 Ryd( 3d) 0.00070 2.10365 177 C 15 dz2 Ryd( 3d) 0.00093 2.24430 178 C 16 S Cor( 1S) 1.99933 -10.03836 179 C 16 S Val( 2S) 1.03287 -0.22318 180 C 16 S Ryd( 3S) 0.00066 1.48045 181 C 16 S Ryd( 4S) 0.00002 4.28979 182 C 16 px Val( 2p) 1.22011 -0.06955 183 C 16 px Ryd( 3p) 0.00411 0.87459 184 C 16 py Val( 2p) 1.10141 -0.05969 185 C 16 py Ryd( 3p) 0.00144 0.64747 186 C 16 pz Val( 2p) 1.09064 -0.05992 187 C 16 pz Ryd( 3p) 0.00217 0.67714 188 C 16 dxy Ryd( 3d) 0.00100 2.14873 189 C 16 dxz Ryd( 3d) 0.00085 2.10866 190 C 16 dyz Ryd( 3d) 0.00048 1.99775 191 C 16 dx2y2 Ryd( 3d) 0.00050 2.08670 192 C 16 dz2 Ryd( 3d) 0.00074 2.24253 193 C 17 S Cor( 1S) 1.99929 -10.03435 194 C 17 S Val( 2S) 1.02545 -0.21906 195 C 17 S Ryd( 3S) 0.00081 1.51937 196 C 17 S Ryd( 4S) 0.00002 4.29464 197 C 17 px Val( 2p) 1.13816 -0.06323 198 C 17 px Ryd( 3p) 0.00235 0.74476 199 C 17 py Val( 2p) 1.09078 -0.06099 200 C 17 py Ryd( 3p) 0.00203 0.71911 201 C 17 pz Val( 2p) 1.18999 -0.06847 202 C 17 pz Ryd( 3p) 0.00406 0.82121 203 C 17 dxy Ryd( 3d) 0.00108 2.19608 204 C 17 dxz Ryd( 3d) 0.00053 2.14190 205 C 17 dyz Ryd( 3d) 0.00033 1.98623 206 C 17 dx2y2 Ryd( 3d) 0.00049 2.11076 207 C 17 dz2 Ryd( 3d) 0.00115 2.21575 208 H 18 S Val( 1S) 0.75300 0.11177 209 H 18 S Ryd( 2S) 0.00132 0.68884 210 H 19 S Val( 1S) 0.77359 0.09758 211 H 19 S Ryd( 2S) 0.00170 0.77199 212 H 20 S Val( 1S) 0.77488 0.09093 213 H 20 S Ryd( 2S) 0.00182 0.68323 214 H 21 S Val( 1S) 0.76071 0.10294 215 H 21 S Ryd( 2S) 0.00118 0.65715 216 H 22 S Val( 1S) 0.76152 0.10198 217 H 22 S Ryd( 2S) 0.00117 0.65587 218 H 23 S Val( 1S) 0.77498 0.08984 219 H 23 S Ryd( 2S) 0.00184 0.68165 220 H 24 S Val( 1S) 0.77474 0.08934 221 H 24 S Ryd( 2S) 0.00184 0.68131 222 H 25 S Val( 1S) 0.76158 0.10038 223 H 25 S Ryd( 2S) 0.00125 0.65529 224 H 26 S Val( 1S) 0.76596 0.10099 225 H 26 S Ryd( 2S) 0.00144 0.74592 226 H 27 S Val( 1S) 0.77565 0.09549 227 H 27 S Ryd( 2S) 0.00179 0.78920 228 H 28 S Val( 1S) 0.75501 0.09008 229 H 28 S Ryd( 2S) 0.00281 0.81147 230 C 29 S Cor( 1S) 1.99924 -10.05200 231 C 29 S Val( 2S) 1.05848 -0.27253 232 C 29 S Ryd( 3S) 0.00203 1.52994 233 C 29 S Ryd( 4S) 0.00003 4.26164 234 C 29 px Val( 2p) 1.09953 -0.09695 235 C 29 px Ryd( 3p) 0.00267 0.84070 236 C 29 py Val( 2p) 1.14364 -0.11626 237 C 29 py Ryd( 3p) 0.00374 0.88029 238 C 29 pz Val( 2p) 1.23672 -0.09716 239 C 29 pz Ryd( 3p) 0.00330 0.92411 240 C 29 dxy Ryd( 3d) 0.00075 2.05488 241 C 29 dxz Ryd( 3d) 0.00057 1.96663 242 C 29 dyz Ryd( 3d) 0.00070 2.04351 243 C 29 dx2y2 Ryd( 3d) 0.00074 2.27505 244 C 29 dz2 Ryd( 3d) 0.00121 2.23949 245 C 30 S Cor( 1S) 1.99930 -10.03423 246 C 30 S Val( 2S) 1.02514 -0.21951 247 C 30 S Ryd( 3S) 0.00098 1.53187 248 C 30 S Ryd( 4S) 0.00002 4.29214 249 C 30 px Val( 2p) 1.20505 -0.06691 250 C 30 px Ryd( 3p) 0.00409 0.87587 251 C 30 py Val( 2p) 1.02734 -0.05942 252 C 30 py Ryd( 3p) 0.00190 0.71540 253 C 30 pz Val( 2p) 1.19090 -0.06946 254 C 30 pz Ryd( 3p) 0.00240 0.75855 255 C 30 dxy Ryd( 3d) 0.00051 2.11392 256 C 30 dxz Ryd( 3d) 0.00025 1.99248 257 C 30 dyz Ryd( 3d) 0.00047 2.10096 258 C 30 dx2y2 Ryd( 3d) 0.00108 2.22300 259 C 30 dz2 Ryd( 3d) 0.00128 2.22286 260 C 31 S Cor( 1S) 1.99933 -10.03807 261 C 31 S Val( 2S) 1.03155 -0.22224 262 C 31 S Ryd( 3S) 0.00064 1.48757 263 C 31 S Ryd( 4S) 0.00002 4.29283 264 C 31 px Val( 2p) 1.05686 -0.05724 265 C 31 px Ryd( 3p) 0.00175 0.64953 266 C 31 py Val( 2p) 1.15397 -0.06381 267 C 31 py Ryd( 3p) 0.00341 0.76724 268 C 31 pz Val( 2p) 1.20169 -0.06766 269 C 31 pz Ryd( 3p) 0.00256 0.78428 270 C 31 dxy Ryd( 3d) 0.00064 2.08777 271 C 31 dxz Ryd( 3d) 0.00050 1.99682 272 C 31 dyz Ryd( 3d) 0.00050 2.08405 273 C 31 dx2y2 Ryd( 3d) 0.00083 2.23224 274 C 31 dz2 Ryd( 3d) 0.00110 2.19308 275 C 32 S Cor( 1S) 1.99933 -10.03754 276 C 32 S Val( 2S) 1.03249 -0.22287 277 C 32 S Ryd( 3S) 0.00062 1.47411 278 C 32 S Ryd( 4S) 0.00002 4.28967 279 C 32 px Val( 2p) 1.07578 -0.05836 280 C 32 px Ryd( 3p) 0.00181 0.65789 281 C 32 py Val( 2p) 1.12024 -0.06156 282 C 32 py Ryd( 3p) 0.00257 0.71659 283 C 32 pz Val( 2p) 1.21912 -0.06899 284 C 32 pz Ryd( 3p) 0.00288 0.81816 285 C 32 dxy Ryd( 3d) 0.00072 2.08388 286 C 32 dxz Ryd( 3d) 0.00053 1.99411 287 C 32 dyz Ryd( 3d) 0.00061 2.07987 288 C 32 dx2y2 Ryd( 3d) 0.00069 2.24953 289 C 32 dz2 Ryd( 3d) 0.00101 2.18562 290 C 33 S Cor( 1S) 1.99933 -10.03957 291 C 33 S Val( 2S) 1.03168 -0.22360 292 C 33 S Ryd( 3S) 0.00069 1.48835 293 C 33 S Ryd( 4S) 0.00002 4.28993 294 C 33 px Val( 2p) 1.19308 -0.06842 295 C 33 px Ryd( 3p) 0.00422 0.83005 296 C 33 py Val( 2p) 1.03256 -0.05603 297 C 33 py Ryd( 3p) 0.00159 0.63991 298 C 33 pz Val( 2p) 1.18544 -0.06781 299 C 33 pz Ryd( 3p) 0.00188 0.72901 300 C 33 dxy Ryd( 3d) 0.00051 2.09779 301 C 33 dxz Ryd( 3d) 0.00025 1.98086 302 C 33 dyz Ryd( 3d) 0.00047 2.07083 303 C 33 dx2y2 Ryd( 3d) 0.00106 2.21298 304 C 33 dz2 Ryd( 3d) 0.00130 2.22322 305 C 34 S Cor( 1S) 1.99930 -10.03734 306 C 34 S Val( 2S) 1.02300 -0.22080 307 C 34 S Ryd( 3S) 0.00093 1.52227 308 C 34 S Ryd( 4S) 0.00002 4.28529 309 C 34 px Val( 2p) 1.05127 -0.06343 310 C 34 px Ryd( 3p) 0.00185 0.68787 311 C 34 py Val( 2p) 1.16049 -0.06854 312 C 34 py Ryd( 3p) 0.00327 0.83009 313 C 34 pz Val( 2p) 1.21110 -0.07345 314 C 34 pz Ryd( 3p) 0.00297 0.82333 315 C 34 dxy Ryd( 3d) 0.00070 2.12358 316 C 34 dxz Ryd( 3d) 0.00045 2.00211 317 C 34 dyz Ryd( 3d) 0.00046 2.09017 318 C 34 dx2y2 Ryd( 3d) 0.00083 2.22048 319 C 34 dz2 Ryd( 3d) 0.00117 2.21125 320 H 35 S Val( 1S) 0.76727 0.09378 321 H 35 S Ryd( 2S) 0.00203 0.71136 322 H 36 S Val( 1S) 0.76783 0.10728 323 H 36 S Ryd( 2S) 0.00144 0.84598 324 H 37 S Val( 1S) 0.77459 0.08984 325 H 37 S Ryd( 2S) 0.00186 0.68051 326 H 38 S Val( 1S) 0.76098 0.10129 327 H 38 S Ryd( 2S) 0.00122 0.65697 328 H 39 S Val( 1S) 0.76243 0.10237 329 H 39 S Ryd( 2S) 0.00117 0.65612 330 H 40 S Val( 1S) 0.77338 0.09238 331 H 40 S Ryd( 2S) 0.00181 0.67995 332 H 41 S Val( 1S) 0.77534 0.09034 333 H 41 S Ryd( 2S) 0.00185 0.68028 334 H 42 S Val( 1S) 0.76069 0.10267 335 H 42 S Ryd( 2S) 0.00120 0.65804 336 H 43 S Val( 1S) 0.76067 0.11268 337 H 43 S Ryd( 2S) 0.00130 0.80137 338 H 44 S Val( 1S) 0.76511 0.09929 339 H 44 S Ryd( 2S) 0.00193 0.71156 340 H 45 S Val( 1S) 0.76176 0.09571 341 H 45 S Ryd( 2S) 0.00338 0.74196 342 H 46 S Val( 1S) 0.76660 0.09507 343 H 46 S Ryd( 2S) 0.00360 0.80731 344 H 47 S Val( 1S) 0.77078 0.09012 345 H 47 S Ryd( 2S) 0.00204 0.73381 346 H 48 S Val( 1S) 0.76312 0.09929 347 H 48 S Ryd( 2S) 0.00153 0.75124 348 H 49 S Val( 1S) 0.77442 0.08922 349 H 49 S Ryd( 2S) 0.00185 0.68083 350 H 50 S Val( 1S) 0.76065 0.10095 351 H 50 S Ryd( 2S) 0.00120 0.65597 352 H 51 S Val( 1S) 0.77338 0.09138 353 H 51 S Ryd( 2S) 0.00182 0.67946 354 H 52 S Val( 1S) 0.76170 0.10181 355 H 52 S Ryd( 2S) 0.00116 0.65550 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.45906 1.99933 4.44826 0.01148 6.45906 C 2 -0.45380 1.99933 4.44246 0.01202 6.45380 C 3 -0.46002 1.99929 4.44812 0.01261 6.46002 C 4 -0.54039 1.99923 4.52382 0.01734 6.54039 C 5 -0.46108 1.99930 4.44865 0.01313 6.46108 C 6 -0.45558 1.99932 4.44433 0.01192 6.45558 H 7 0.23842 0.00000 0.76037 0.00120 0.76158 H 8 0.22329 0.00000 0.77488 0.00183 0.77671 H 9 0.23379 0.00000 0.76424 0.00196 0.76621 H 10 0.23358 0.00000 0.76514 0.00129 0.76642 P 11 0.85933 9.99870 4.10637 0.03561 14.14067 C 12 -0.55279 1.99923 4.53607 0.01749 6.55279 C 13 -0.45659 1.99928 4.44425 0.01306 6.45659 C 14 -0.45448 1.99933 4.44312 0.01203 6.45448 C 15 -0.45920 1.99933 4.44843 0.01145 6.45920 C 16 -0.45632 1.99933 4.44503 0.01196 6.45632 C 17 -0.45652 1.99929 4.44438 0.01285 6.45652 H 18 0.24568 0.00000 0.75300 0.00132 0.75432 H 19 0.22471 0.00000 0.77359 0.00170 0.77529 H 20 0.22329 0.00000 0.77488 0.00182 0.77671 H 21 0.23812 0.00000 0.76071 0.00118 0.76188 H 22 0.23730 0.00000 0.76152 0.00117 0.76270 H 23 0.22318 0.00000 0.77498 0.00184 0.77682 H 24 0.22343 0.00000 0.77474 0.00184 0.77657 H 25 0.23717 0.00000 0.76158 0.00125 0.76283 H 26 0.23260 0.00000 0.76596 0.00144 0.76740 H 27 0.22255 0.00000 0.77565 0.00179 0.77745 H 28 0.24218 0.00000 0.75501 0.00281 0.75782 C 29 -0.55336 1.99924 4.53837 0.01575 6.55336 C 30 -0.46072 1.99930 4.44843 0.01299 6.46072 C 31 -0.45535 1.99933 4.44407 0.01196 6.45535 C 32 -0.45840 1.99933 4.44763 0.01144 6.45840 C 33 -0.45406 1.99933 4.44276 0.01198 6.45406 C 34 -0.45780 1.99930 4.44586 0.01264 6.45780 H 35 0.23071 0.00000 0.76727 0.00203 0.76929 H 36 0.23073 0.00000 0.76783 0.00144 0.76927 H 37 0.22355 0.00000 0.77459 0.00186 0.77645 H 38 0.23780 0.00000 0.76098 0.00122 0.76220 H 39 0.23640 0.00000 0.76243 0.00117 0.76360 H 40 0.22481 0.00000 0.77338 0.00181 0.77519 H 41 0.22281 0.00000 0.77534 0.00185 0.77719 H 42 0.23810 0.00000 0.76069 0.00120 0.76190 H 43 0.23803 0.00000 0.76067 0.00130 0.76197 H 44 0.23296 0.00000 0.76511 0.00193 0.76704 H 45 0.23486 0.00000 0.76176 0.00338 0.76514 H 46 0.22980 0.00000 0.76660 0.00360 0.77020 H 47 0.22719 0.00000 0.77078 0.00204 0.77281 H 48 0.23534 0.00000 0.76312 0.00153 0.76466 H 49 0.22373 0.00000 0.77442 0.00185 0.77627 H 50 0.23814 0.00000 0.76065 0.00120 0.76186 H 51 0.22480 0.00000 0.77338 0.00182 0.77520 H 52 0.23714 0.00000 0.76170 0.00116 0.76286 ======================================================================= * Total * -0.00000 45.98610 109.68735 0.32654 156.00000 Natural Population -------------------------------------------------------- Core 45.98610 ( 99.9698% of 46) Valence 109.68735 ( 99.7158% of 110) Natural Minimal Basis 155.67346 ( 99.7907% of 156) Natural Rydberg Basis 0.32654 ( 0.2093% of 156) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 2 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 3 [core]2S( 1.02)2p( 3.42)3p( 0.01) C 4 [core]2S( 1.05)2p( 3.47)3p( 0.01) C 5 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.77) P 11 [core]3S( 1.44)3p( 2.67)3d( 0.02)4p( 0.01) C 12 [core]2S( 1.05)2p( 3.48)3p( 0.01) C 13 [core]2S( 1.02)2p( 3.42)3p( 0.01) C 14 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 15 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 16 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 17 [core]2S( 1.03)2p( 3.42)3p( 0.01) H 18 1S( 0.75) H 19 1S( 0.77) H 20 1S( 0.77) H 21 1S( 0.76) H 22 1S( 0.76) H 23 1S( 0.77) H 24 1S( 0.77) H 25 1S( 0.76) H 26 1S( 0.77) H 27 1S( 0.78) H 28 1S( 0.76) C 29 [core]2S( 1.06)2p( 3.48)3p( 0.01) C 30 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 31 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 32 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 33 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 34 [core]2S( 1.02)2p( 3.42)3p( 0.01) H 35 1S( 0.77) H 36 1S( 0.77) H 37 1S( 0.77) H 38 1S( 0.76) H 39 1S( 0.76) H 40 1S( 0.77) H 41 1S( 0.78) H 42 1S( 0.76) H 43 1S( 0.76) H 44 1S( 0.77) H 45 1S( 0.76) H 46 1S( 0.77) H 47 1S( 0.77) H 48 1S( 0.76) H 49 1S( 0.77) H 50 1S( 0.76) H 51 1S( 0.77) H 52 1S( 0.76) 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) 1.90 154.90269 1.09731 23 54 0 1 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 45.98610 ( 99.970% of 46) Valence Lewis 108.91660 ( 99.015% of 110) ================== ============================ Total Lewis 154.90269 ( 99.297% of 156) ----------------------------------------------------- Valence non-Lewis 0.88034 ( 0.564% of 156) Rydberg non-Lewis 0.21697 ( 0.139% of 156) ================== ============================ Total non-Lewis 1.09731 ( 0.703% of 156) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98546) BD ( 1) C 1 - C 2 ( 49.92%) 0.7065* C 1 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) 0.0002 0.5183 -0.0066 0.0016 -0.5050 0.0154 0.4862 0.0139 0.4887 0.0153 -0.0121 -0.0120 0.0108 0.0015 -0.0007 ( 50.08%) 0.7077* C 2 s( 27.09%)p 2.69( 72.87%)d 0.00( 0.04%) 0.0002 0.5204 -0.0068 0.0016 0.5114 0.0244 -0.4804 0.0070 -0.4855 0.0056 -0.0115 -0.0118 0.0117 -0.0002 0.0000 2. (1.98513) BD ( 1) C 1 - C 6 ( 49.98%) 0.7069* C 1 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) 0.0002 0.5184 -0.0064 0.0016 -0.3836 0.0188 -0.7316 -0.0173 -0.2183 -0.0030 0.0142 0.0044 0.0073 -0.0082 -0.0082 ( 50.02%) 0.7073* C 6 s( 26.96%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0002 0.5192 -0.0065 0.0016 0.3941 0.0253 0.7255 -0.0048 0.2181 -0.0009 0.0131 0.0037 0.0079 -0.0098 -0.0080 3. (1.98159) BD ( 1) C 1 - H 51 ( 61.45%) 0.7839* C 1 s( 22.62%)p 3.42( 77.31%)d 0.00( 0.07%) -0.0001 0.4755 0.0091 -0.0014 0.2107 0.0198 0.4441 -0.0035 -0.7287 0.0092 0.0052 -0.0084 -0.0194 -0.0045 0.0142 ( 38.55%) 0.6209* H 51 s(100.00%) 1.0000 0.0031 4. (1.98228) BD ( 1) C 1 - H 52 ( 61.91%) 0.7868* C 1 s( 23.58%)p 3.24( 76.35%)d 0.00( 0.07%) -0.0001 0.4856 0.0015 -0.0013 0.7430 -0.0035 -0.1730 0.0087 0.4256 -0.0158 -0.0073 0.0183 -0.0046 0.0155 -0.0036 ( 38.09%) 0.6172* H 52 s(100.00%) 1.0000 0.0014 5. (1.98195) BD ( 1) C 2 - C 3 ( 49.58%) 0.7041* C 2 s( 26.80%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0002 0.5177 -0.0069 0.0015 -0.7518 -0.0072 0.1448 0.0225 -0.3804 0.0085 -0.0044 0.0143 -0.0024 0.0132 -0.0039 ( 50.42%) 0.7101* C 3 s( 27.06%)p 2.69( 72.90%)d 0.00( 0.04%) 0.0001 0.5201 -0.0069 0.0015 0.7513 0.0010 -0.1578 0.0221 0.3728 0.0135 -0.0063 0.0129 -0.0029 0.0126 -0.0043 6. (1.98178) BD ( 1) C 2 - H 49 ( 61.40%) 0.7836* C 2 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) -0.0001 0.4750 0.0090 -0.0013 -0.1390 0.0103 -0.4077 0.0181 0.7665 0.0068 0.0038 -0.0065 -0.0186 -0.0047 0.0166 ( 38.60%) 0.6213* H 49 s(100.00%) 1.0000 0.0031 7. (1.98178) BD ( 1) C 2 - H 50 ( 61.95%) 0.7871* C 2 s( 23.48%)p 3.26( 76.45%)d 0.00( 0.07%) -0.0001 0.4846 0.0019 -0.0013 0.3906 -0.0048 0.7619 -0.0140 0.1764 0.0106 0.0175 0.0041 0.0079 -0.0128 -0.0109 ( 38.05%) 0.6169* H 50 s(100.00%) 1.0000 0.0015 8. (1.98184) BD ( 1) C 3 - C 4 ( 49.26%) 0.7018* C 3 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.04%) 0.0002 0.5186 -0.0100 0.0015 -0.4047 -0.0169 -0.7217 -0.0021 -0.2133 0.0044 0.0138 0.0041 0.0076 -0.0087 -0.0083 ( 50.74%) 0.7123* C 4 s( 27.55%)p 2.63( 72.41%)d 0.00( 0.04%) 0.0001 0.5247 -0.0156 0.0016 0.3616 -0.0082 0.7478 0.0221 0.1829 0.0100 0.0142 0.0038 0.0068 -0.0087 -0.0084 9. (1.98145) BD ( 1) C 3 - H 47 ( 61.64%) 0.7851* C 3 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) -0.0001 0.4749 0.0100 -0.0014 0.1314 -0.0043 0.4814 0.0119 -0.7241 0.0114 0.0034 -0.0058 -0.0203 -0.0061 0.0139 ( 38.36%) 0.6194* H 47 s(100.00%) 1.0000 0.0038 10. (1.98222) BD ( 1) C 3 - H 48 ( 61.86%) 0.7865* C 3 s( 23.45%)p 3.26( 76.49%)d 0.00( 0.07%) 0.0001 -0.4842 -0.0036 0.0011 0.5034 -0.0128 -0.4703 -0.0037 -0.5385 0.0103 0.0141 0.0161 -0.0146 -0.0005 -0.0020 ( 38.14%) 0.6176* H 48 s(100.00%) -1.0000 -0.0017 11. (1.98030) BD ( 1) C 4 - C 5 ( 50.78%) 0.7126* C 4 s( 26.55%)p 2.77( 73.41%)d 0.00( 0.04%) 0.0001 0.5151 -0.0124 0.0014 0.4970 0.0028 -0.4765 -0.0172 -0.5094 -0.0151 -0.0117 -0.0121 0.0121 0.0015 -0.0001 ( 49.22%) 0.7016* C 5 s( 26.67%)p 2.75( 73.29%)d 0.00( 0.04%) 0.0002 0.5164 -0.0077 0.0017 -0.5199 -0.0110 0.4690 -0.0076 0.4924 0.0029 -0.0113 -0.0123 0.0114 0.0008 -0.0001 12. (1.96168) BD ( 1) C 4 - P 11 ( 63.90%) 0.7994* C 4 s( 23.27%)p 3.30( 76.68%)d 0.00( 0.05%) -0.0002 -0.4820 -0.0182 0.0022 0.7719 -0.0365 -0.1309 -0.0003 0.3895 -0.0266 0.0041 -0.0159 0.0021 -0.0155 0.0044 ( 36.10%) 0.6009* P 11 s( 15.70%)p 5.32( 83.48%)d 0.05( 0.82%) 0.0000 -0.0005 -0.3957 0.0204 -0.0003 -0.0001 -0.7952 -0.0353 0.0000 0.0380 -0.0047 -0.0001 -0.4468 0.0110 0.0078 -0.0713 0.0080 -0.0544 0.0022 13. (1.97706) BD ( 1) C 4 - H 46 ( 62.06%) 0.7878* C 4 s( 22.67%)p 3.41( 77.26%)d 0.00( 0.07%) 0.0001 -0.4761 -0.0019 0.0003 0.1535 0.0088 0.4418 0.0017 -0.7441 -0.0094 -0.0039 0.0057 0.0199 0.0053 -0.0158 ( 37.94%) 0.6159* H 46 s(100.00%) -1.0000 -0.0071 14. (1.98288) BD ( 1) C 5 - C 6 ( 50.30%) 0.7092* C 5 s( 27.19%)p 2.68( 72.77%)d 0.00( 0.04%) 0.0001 0.5214 -0.0083 0.0016 0.7470 0.0049 -0.1485 -0.0220 0.3834 -0.0102 -0.0047 0.0141 -0.0025 0.0127 -0.0038 ( 49.70%) 0.7050* C 6 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) 0.0002 0.5183 -0.0073 0.0014 -0.7525 -0.0037 0.1509 -0.0193 -0.3757 -0.0164 -0.0065 0.0132 -0.0030 0.0131 -0.0046 15. (1.98160) BD ( 1) C 5 - H 9 ( 61.94%) 0.7870* C 5 s( 22.63%)p 3.42( 77.30%)d 0.00( 0.07%) 0.0001 -0.4756 -0.0103 0.0015 -0.1404 0.0050 -0.4258 0.0184 0.7560 0.0088 -0.0037 0.0060 0.0190 0.0050 -0.0158 ( 38.06%) 0.6169* H 9 s(100.00%) -1.0000 -0.0036 16. (1.98121) BD ( 1) C 5 - H 10 ( 61.76%) 0.7859* C 5 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) 0.0001 -0.4844 -0.0024 0.0012 0.3886 -0.0125 0.7585 -0.0088 0.1950 0.0120 -0.0175 -0.0045 -0.0088 0.0128 0.0107 ( 38.24%) 0.6184* H 10 s(100.00%) -1.0000 -0.0018 17. (1.98173) BD ( 1) C 6 - H 7 ( 61.96%) 0.7872* C 6 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.07%) -0.0001 0.4849 0.0021 -0.0012 0.5101 -0.0062 -0.4616 -0.0033 -0.5390 0.0171 -0.0140 -0.0162 0.0143 0.0010 0.0019 ( 38.04%) 0.6168* H 7 s(100.00%) 1.0000 0.0015 18. (1.98193) BD ( 1) C 6 - H 8 ( 61.38%) 0.7834* C 6 s( 22.60%)p 3.42( 77.33%)d 0.00( 0.07%) 0.0001 -0.4753 -0.0089 0.0013 0.1298 -0.0132 0.4865 0.0130 -0.7206 0.0117 -0.0037 0.0061 0.0205 0.0064 -0.0137 ( 38.62%) 0.6215* H 8 s(100.00%) -1.0000 -0.0031 19. (1.96263) BD ( 1) P 11 - C 12 ( 35.88%) 0.5990* P 11 s( 15.96%)p 5.21( 83.23%)d 0.05( 0.81%) -0.0000 0.0004 0.3992 -0.0168 0.0002 -0.0001 -0.4027 -0.0100 -0.0001 -0.7574 -0.0357 0.0001 0.3072 -0.0248 0.0529 -0.0260 -0.0525 -0.0378 -0.0210 ( 64.12%) 0.8007* C 12 s( 23.64%)p 3.23( 76.31%)d 0.00( 0.05%) 0.0002 0.4859 0.0177 -0.0022 0.2868 -0.0146 0.7935 -0.0414 -0.2219 0.0027 0.0128 -0.0052 -0.0103 -0.0120 -0.0093 20. (1.96392) BD ( 1) P 11 - C 29 ( 36.04%) 0.6003* P 11 s( 16.18%)p 5.13( 82.99%)d 0.05( 0.82%) 0.0000 0.0005 0.4017 -0.0219 0.0007 -0.0001 -0.4366 -0.0204 0.0001 0.6345 0.0377 0.0001 0.4845 -0.0124 -0.0494 -0.0427 0.0599 -0.0194 0.0013 ( 63.96%) 0.7997* C 29 s( 23.29%)p 3.29( 76.65%)d 0.00( 0.06%) 0.0002 0.4822 0.0186 -0.0021 0.4215 -0.0164 -0.6521 0.0255 -0.4024 0.0280 -0.0146 -0.0092 0.0141 -0.0063 -0.0042 21. (1.98379) BD ( 1) C 12 - C 13 ( 50.69%) 0.7120* C 12 s( 27.81%)p 2.59( 72.15%)d 0.00( 0.04%) 0.0001 0.5271 -0.0149 0.0014 -0.2047 0.0052 -0.0174 0.0100 0.8237 0.0262 0.0006 -0.0079 -0.0039 0.0007 0.0180 ( 49.31%) 0.7022* C 13 s( 26.68%)p 2.75( 73.28%)d 0.00( 0.04%) 0.0002 0.5164 -0.0094 0.0015 0.2074 0.0132 0.0834 0.0085 -0.8262 -0.0014 0.0008 -0.0076 -0.0032 0.0008 0.0181 22. (1.98159) BD ( 1) C 12 - C 17 ( 50.99%) 0.7141* C 12 s( 27.29%)p 2.66( 72.67%)d 0.00( 0.04%) 0.0001 0.5222 -0.0144 0.0014 -0.6525 -0.0081 -0.2233 0.0034 -0.5004 -0.0234 0.0084 0.0154 0.0065 0.0079 -0.0001 ( 49.01%) 0.7000* C 17 s( 26.71%)p 2.74( 73.25%)d 0.00( 0.04%) 0.0002 0.5167 -0.0095 0.0016 0.6400 0.0112 0.2744 0.0059 0.4974 -0.0081 0.0081 0.0155 0.0067 0.0078 0.0009 23. (1.96995) BD ( 1) C 12 - H 28 ( 62.31%) 0.7894* C 12 s( 21.31%)p 3.69( 78.61%)d 0.00( 0.08%) -0.0001 0.4617 0.0046 -0.0002 0.6697 0.0073 -0.5637 -0.0016 -0.1405 -0.0024 -0.0226 -0.0068 0.0051 0.0049 -0.0131 ( 37.69%) 0.6139* H 28 s(100.00%) 1.0000 0.0046 24. (1.98139) BD ( 1) C 13 - C 14 ( 50.34%) 0.7095* C 13 s( 27.01%)p 2.70( 72.95%)d 0.00( 0.04%) 0.0001 0.5197 -0.0065 0.0016 -0.2341 0.0074 -0.7999 -0.0011 0.1853 0.0231 0.0093 -0.0018 -0.0063 -0.0137 -0.0088 ( 49.66%) 0.7047* C 14 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0002 0.5177 -0.0066 0.0015 0.2377 0.0085 0.7984 0.0097 -0.1919 0.0221 0.0088 -0.0025 -0.0083 -0.0140 -0.0081 25. (1.98162) BD ( 1) C 13 - H 26 ( 61.75%) 0.7858* C 13 s( 23.51%)p 3.25( 76.43%)d 0.00( 0.07%) -0.0001 0.4848 0.0029 -0.0012 0.6811 -0.0177 0.2305 0.0044 0.4968 0.0035 0.0089 0.0200 0.0074 0.0119 -0.0002 ( 38.25%) 0.6185* H 26 s(100.00%) 1.0000 0.0021 26. (1.98078) BD ( 1) C 13 - H 27 ( 61.37%) 0.7834* C 13 s( 22.77%)p 3.39( 77.16%)d 0.00( 0.07%) 0.0001 -0.4771 -0.0088 0.0014 0.6609 -0.0128 -0.5471 -0.0055 -0.1874 -0.0164 0.0213 0.0072 -0.0063 -0.0045 0.0113 ( 38.63%) 0.6215* H 27 s(100.00%) -1.0000 -0.0029 27. (1.98537) BD ( 1) C 14 - C 15 ( 50.08%) 0.7076* C 14 s( 27.02%)p 2.70( 72.94%)d 0.00( 0.04%) 0.0002 0.5198 -0.0066 0.0016 -0.6446 -0.0137 -0.2637 -0.0170 -0.4937 0.0140 0.0075 0.0155 0.0062 0.0083 0.0009 ( 49.92%) 0.7066* C 15 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) 0.0002 0.5183 -0.0066 0.0016 0.6423 -0.0017 0.2598 -0.0135 0.5002 0.0218 0.0087 0.0151 0.0064 0.0082 -0.0007 28. (1.98198) BD ( 1) C 14 - H 24 ( 61.39%) 0.7835* C 14 s( 22.59%)p 3.42( 77.34%)d 0.00( 0.07%) -0.0001 0.4752 0.0088 -0.0014 0.6864 -0.0045 -0.5386 -0.0031 -0.1078 0.0215 -0.0220 -0.0048 0.0037 0.0055 -0.0123 ( 38.61%) 0.6214* H 24 s(100.00%) 1.0000 0.0031 29. (1.98203) BD ( 1) C 14 - H 25 ( 61.91%) 0.7868* C 14 s( 23.53%)p 3.25( 76.41%)d 0.00( 0.07%) -0.0001 0.4850 0.0017 -0.0012 -0.2360 0.0128 -0.0418 -0.0090 0.8404 -0.0096 0.0001 -0.0115 -0.0022 0.0016 0.0230 ( 38.09%) 0.6172* H 25 s(100.00%) 1.0000 0.0016 30. (1.98545) BD ( 1) C 15 - C 16 ( 50.04%) 0.7074* C 15 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.04%) 0.0002 0.5190 -0.0064 0.0016 0.1988 -0.0132 0.0675 -0.0184 -0.8279 -0.0119 0.0009 -0.0086 -0.0036 0.0008 0.0179 ( 49.96%) 0.7068* C 16 s( 26.93%)p 2.71( 73.03%)d 0.00( 0.04%) 0.0002 0.5189 -0.0068 0.0016 -0.2048 -0.0179 -0.0724 -0.0186 0.8261 0.0020 0.0005 -0.0074 -0.0021 0.0010 0.0187 31. (1.98220) BD ( 1) C 15 - H 22 ( 61.91%) 0.7868* C 15 s( 23.56%)p 3.24( 76.37%)d 0.00( 0.07%) 0.0001 -0.4854 -0.0015 0.0013 0.2021 0.0096 0.8290 -0.0154 -0.1877 -0.0008 -0.0097 0.0025 0.0092 0.0187 0.0115 ( 38.09%) 0.6171* H 22 s(100.00%) -1.0000 -0.0015 32. (1.98164) BD ( 1) C 15 - H 23 ( 61.37%) 0.7834* C 15 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) 0.0001 -0.4750 -0.0090 0.0014 0.7115 0.0072 -0.4889 0.0202 -0.1671 -0.0051 0.0207 0.0070 -0.0048 -0.0072 0.0120 ( 38.63%) 0.6215* H 23 s(100.00%) -1.0000 -0.0031 33. (1.98294) BD ( 1) C 16 - C 17 ( 49.82%) 0.7059* C 16 s( 26.93%)p 2.71( 73.03%)d 0.00( 0.04%) 0.0002 0.5189 -0.0066 0.0015 0.2384 -0.0071 0.7962 0.0029 -0.1969 -0.0249 0.0095 -0.0018 -0.0066 -0.0140 -0.0089 ( 50.18%) 0.7083* C 17 s( 26.98%)p 2.71( 72.98%)d 0.00( 0.04%) 0.0001 0.5194 -0.0069 0.0016 -0.2340 -0.0080 -0.7963 -0.0075 0.2010 -0.0225 0.0088 -0.0027 -0.0087 -0.0136 -0.0079 34. (1.98184) BD ( 1) C 16 - H 20 ( 61.38%) 0.7834* C 16 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) -0.0001 0.4749 0.0090 -0.0013 0.6591 -0.0160 -0.5524 -0.0078 -0.1836 -0.0134 -0.0216 -0.0067 0.0059 0.0043 -0.0116 ( 38.62%) 0.6215* H 20 s(100.00%) 1.0000 0.0031 35. (1.98194) BD ( 1) C 16 - H 21 ( 61.95%) 0.7871* C 16 s( 23.53%)p 3.25( 76.41%)d 0.00( 0.07%) 0.0001 -0.4850 -0.0017 0.0012 0.6821 -0.0169 0.2335 0.0069 0.4939 -0.0019 -0.0091 -0.0197 -0.0072 -0.0120 0.0007 ( 38.05%) 0.6169* H 21 s(100.00%) -1.0000 -0.0015 36. (1.98196) BD ( 1) C 17 - H 18 ( 62.36%) 0.7897* C 17 s( 23.57%)p 3.24( 76.36%)d 0.00( 0.07%) 0.0001 -0.4855 -0.0039 0.0012 -0.2458 0.0159 -0.0326 -0.0049 0.8377 -0.0072 0.0000 0.0120 0.0020 -0.0018 -0.0226 ( 37.64%) 0.6135* H 18 s(100.00%) -1.0000 -0.0020 37. (1.98130) BD ( 1) C 17 - H 19 ( 61.45%) 0.7839* C 17 s( 22.71%)p 3.40( 77.22%)d 0.00( 0.07%) 0.0001 -0.4765 -0.0089 0.0013 0.6885 -0.0003 -0.5373 0.0000 -0.0946 0.0223 0.0220 0.0043 -0.0033 -0.0057 0.0124 ( 38.55%) 0.6209* H 19 s(100.00%) -1.0000 -0.0027 38. (1.98030) BD ( 1) C 29 - C 30 ( 50.94%) 0.7137* C 29 s( 26.67%)p 2.75( 73.29%)d 0.00( 0.04%) 0.0001 0.5163 -0.0126 0.0013 0.2775 0.0184 0.7494 0.0117 -0.3062 -0.0028 0.0087 -0.0043 -0.0114 -0.0123 -0.0065 ( 49.06%) 0.7005* C 30 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.04%) 0.0002 0.5144 -0.0082 0.0017 -0.2413 0.0117 -0.7646 -0.0068 0.3031 0.0062 0.0092 -0.0035 -0.0111 -0.0122 -0.0065 39. (1.98071) BD ( 1) C 29 - C 34 ( 50.82%) 0.7129* C 29 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.04%) 0.0001 0.5185 -0.0129 0.0015 -0.8419 -0.0164 -0.0912 -0.0158 -0.1135 0.0045 0.0023 0.0049 0.0008 0.0170 -0.0097 ( 49.18%) 0.7013* C 34 s( 26.59%)p 2.76( 73.37%)d 0.00( 0.04%) 0.0002 0.5155 -0.0090 0.0017 0.8489 0.0061 0.0487 -0.0128 0.1024 0.0067 0.0023 0.0041 0.0002 0.0171 -0.0097 40. (1.97947) BD ( 1) C 29 - H 45 ( 62.33%) 0.7895* C 29 s( 23.16%)p 3.32( 76.77%)d 0.00( 0.07%) -0.0001 0.4812 -0.0007 -0.0002 0.1866 0.0060 -0.0512 -0.0077 0.8545 0.0088 -0.0005 0.0091 -0.0023 0.0011 0.0246 ( 37.67%) 0.6137* H 45 s(100.00%) 1.0000 0.0071 41. (1.98307) BD ( 1) C 30 - C 31 ( 50.27%) 0.7090* C 30 s( 27.04%)p 2.70( 72.92%)d 0.00( 0.04%) 0.0001 0.5200 -0.0078 0.0016 -0.4104 0.0173 0.6358 0.0174 0.3949 -0.0018 -0.0125 -0.0078 0.0120 -0.0050 -0.0036 ( 49.73%) 0.7052* C 31 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) 0.0002 0.5183 -0.0069 0.0014 0.4015 0.0220 -0.6470 0.0095 -0.3880 -0.0076 -0.0121 -0.0072 0.0122 -0.0073 -0.0040 42. (1.98208) BD ( 1) C 30 - H 43 ( 61.99%) 0.7874* C 30 s( 23.93%)p 3.18( 76.00%)d 0.00( 0.07%) -0.0000 0.4892 0.0015 -0.0011 0.8609 -0.0097 0.0954 0.0073 0.0972 -0.0146 0.0053 0.0046 0.0005 0.0218 -0.0121 ( 38.01%) 0.6165* H 43 s(100.00%) 1.0000 0.0011 43. (1.98130) BD ( 1) C 30 - H 44 ( 61.89%) 0.7867* C 30 s( 22.53%)p 3.44( 77.40%)d 0.00( 0.07%) 0.0001 -0.4745 -0.0110 0.0015 0.1757 -0.0203 -0.0332 -0.0070 0.8612 0.0010 0.0002 -0.0090 0.0014 -0.0011 -0.0246 ( 38.11%) 0.6173* H 44 s(100.00%) -1.0000 -0.0036 44. (1.98543) BD ( 1) C 31 - C 32 ( 50.02%) 0.7073* C 31 s( 27.01%)p 2.70( 72.95%)d 0.00( 0.04%) 0.0002 0.5197 -0.0067 0.0016 -0.8478 -0.0094 -0.0632 0.0240 -0.0779 0.0003 0.0037 0.0032 0.0001 0.0169 -0.0098 ( 49.98%) 0.7069* C 32 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) 0.0002 0.5186 -0.0065 0.0016 0.8471 0.0048 0.0766 0.0250 0.0808 0.0034 0.0017 0.0033 0.0003 0.0173 -0.0098 45. (1.98184) BD ( 1) C 31 - H 41 ( 61.36%) 0.7833* C 31 s( 22.59%)p 3.42( 77.34%)d 0.00( 0.07%) -0.0001 0.4752 0.0089 -0.0013 0.2129 0.0069 0.0015 0.0196 0.8530 -0.0062 0.0001 0.0107 -0.0005 0.0011 0.0241 ( 38.64%) 0.6216* H 41 s(100.00%) 1.0000 0.0031 46. (1.98156) BD ( 1) C 31 - H 42 ( 61.94%) 0.7870* C 31 s( 23.49%)p 3.25( 76.45%)d 0.00( 0.07%) -0.0001 0.4846 0.0021 -0.0012 0.2712 0.0002 0.7590 -0.0066 -0.3385 0.0171 0.0124 -0.0052 -0.0149 -0.0148 -0.0068 ( 38.06%) 0.6169* H 42 s(100.00%) 1.0000 0.0015 47. (1.98547) BD ( 1) C 32 - C 33 ( 49.90%) 0.7064* C 32 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0067 0.0016 -0.2747 -0.0240 -0.7605 0.0032 0.2768 0.0085 0.0091 -0.0033 -0.0100 -0.0130 -0.0071 ( 50.10%) 0.7078* C 33 s( 27.10%)p 2.69( 72.86%)d 0.00( 0.04%) 0.0002 0.5206 -0.0068 0.0016 0.2642 -0.0202 0.7631 0.0159 -0.2751 0.0021 0.0104 -0.0037 -0.0101 -0.0115 -0.0069 48. (1.98249) BD ( 1) C 32 - H 39 ( 61.88%) 0.7866* C 32 s( 23.60%)p 3.24( 76.34%)d 0.00( 0.07%) -0.0001 0.4857 0.0016 -0.0013 -0.3972 0.0003 0.6367 -0.0043 0.4471 -0.0179 -0.0152 -0.0102 0.0165 -0.0073 -0.0025 ( 38.12%) 0.6174* H 39 s(100.00%) 1.0000 0.0015 49. (1.98152) BD ( 1) C 32 - H 40 ( 61.44%) 0.7839* C 32 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) 0.0001 -0.4754 -0.0092 0.0014 0.2192 0.0107 -0.0953 -0.0168 0.8459 -0.0097 0.0013 -0.0106 0.0041 -0.0010 -0.0238 ( 38.56%) 0.6209* H 40 s(100.00%) -1.0000 -0.0031 50. (1.98256) BD ( 1) C 33 - C 34 ( 49.59%) 0.7042* C 33 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0002 0.5178 -0.0071 0.0015 0.4159 -0.0161 -0.6374 -0.0189 -0.3893 -0.0008 -0.0131 -0.0082 0.0119 -0.0047 -0.0039 ( 50.41%) 0.7100* C 34 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) 0.0001 0.5204 -0.0069 0.0015 -0.3997 -0.0213 0.6474 -0.0112 0.3863 0.0041 -0.0120 -0.0073 0.0118 -0.0066 -0.0039 51. (1.98174) BD ( 1) C 33 - H 37 ( 61.39%) 0.7835* C 33 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) -0.0001 0.4750 0.0091 -0.0013 0.1324 -0.0216 -0.0573 -0.0014 0.8674 -0.0011 -0.0004 0.0073 -0.0031 0.0008 0.0253 ( 38.61%) 0.6214* H 37 s(100.00%) 1.0000 0.0031 52. (1.98165) BD ( 1) C 33 - H 38 ( 61.93%) 0.7870* C 33 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) 0.0001 -0.4844 -0.0021 0.0013 0.8591 -0.0099 0.0827 -0.0012 0.1391 -0.0151 -0.0044 -0.0068 -0.0007 -0.0217 0.0116 ( 38.07%) 0.6170* H 38 s(100.00%) -1.0000 -0.0015 53. (1.98148) BD ( 1) C 34 - H 35 ( 61.81%) 0.7862* C 34 s( 22.52%)p 3.44( 77.41%)d 0.00( 0.07%) 0.0001 -0.4745 -0.0108 0.0015 0.1853 0.0113 -0.0169 0.0145 0.8597 -0.0055 0.0000 -0.0091 0.0009 -0.0007 -0.0246 ( 38.19%) 0.6180* H 35 s(100.00%) -1.0000 -0.0038 54. (1.98158) BD ( 1) C 34 - H 36 ( 61.68%) 0.7854* C 34 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.07%) -0.0000 0.4876 0.0018 -0.0011 -0.2902 -0.0071 -0.7595 0.0092 0.3164 -0.0135 0.0137 -0.0053 -0.0140 -0.0145 -0.0076 ( 38.32%) 0.6190* H 36 s(100.00%) 1.0000 0.0018 55. (1.99933) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 56. (1.99933) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 57. (1.99929) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 58. (1.99922) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 59. (1.99930) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 60. (1.99932) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 61. (2.00000) CR ( 1) P 11 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 62. (1.99910) CR ( 2) P 11 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0004 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0008 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 63. (1.99986) CR ( 3) P 11 s( 0.00%)p 1.00(100.00%) 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 0.0000 -0.0000 -0.0000 64. (1.99984) CR ( 4) P 11 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 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 65. (1.99989) CR ( 5) P 11 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 66. (1.99923) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -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 67. (1.99928) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 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 68. (1.99933) CR ( 1) C 14 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 69. (1.99933) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 70. (1.99933) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 71. (1.99929) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 -0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 72. (1.99924) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 73. (1.99930) CR ( 1) C 30 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0001 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 74. (1.99933) CR ( 1) C 31 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 75. (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 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 76. (1.99933) CR ( 1) C 33 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 77. (1.99930) CR ( 1) C 34 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 78. (1.95419) LP ( 1) P 11 s( 52.25%)p 0.91( 47.74%)d 0.00( 0.00%) 0.0000 -0.0002 0.7227 0.0132 -0.0004 0.0000 0.0296 -0.0015 0.0001 0.0866 -0.0057 -0.0001 -0.6840 0.0340 0.0011 0.0007 0.0019 0.0011 -0.0049 79. (0.00377) RY*( 1) C 1 s( 3.20%)p27.53( 88.20%)d 2.69( 8.60%) 0.0000 -0.0156 0.1782 0.0060 0.0228 0.5665 -0.0118 -0.3330 0.0245 0.6700 0.0697 -0.1761 -0.0636 -0.1768 0.1217 80. (0.00135) RY*( 2) C 1 s( 1.43%)p48.96( 70.20%)d19.78( 28.37%) -0.0000 0.0150 0.1174 0.0180 -0.0107 -0.6729 -0.0038 -0.3095 0.0050 0.3915 0.1366 -0.0801 -0.3813 0.3327 0.0502 81. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 92.58%)d 0.08( 7.42%) -0.0000 0.0002 0.0002 0.0009 0.0018 -0.0914 -0.0168 0.8242 -0.0097 0.4876 0.1228 0.0919 -0.1044 -0.1151 -0.1629 82. (0.00034) RY*( 4) C 1 s( 88.33%)p 0.05( 4.39%)d 0.08( 7.28%) -0.0000 -0.0007 0.9355 0.0897 -0.0140 0.0875 -0.0014 0.0992 0.0003 -0.1618 -0.0453 0.1139 0.0037 0.1954 -0.1400 83. (0.00024) RY*( 5) C 1 s( 0.10%)p17.42( 1.70%)d99.99( 98.21%) -0.0000 -0.0000 0.0309 0.0047 -0.0003 -0.0083 -0.0001 0.1134 -0.0004 0.0636 0.4302 0.1742 0.4764 0.3139 0.6642 84. (0.00009) RY*( 6) C 1 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 85. (0.00005) RY*( 7) C 1 s( 15.08%)p 1.49( 22.47%)d 4.14( 62.45%) 86. (0.00000) RY*( 8) C 1 s( 78.39%)p 0.05( 3.58%)d 0.23( 18.03%) 87. (0.00001) RY*( 9) C 1 s( 11.11%)p 0.75( 8.38%)d 7.25( 80.51%) 88. (0.00001) RY*(10) C 1 s( 2.41%)p 1.20( 2.90%)d39.31( 94.69%) 89. (0.00415) RY*( 1) C 2 s( 3.44%)p25.89( 89.05%)d 2.18( 7.51%) 0.0000 -0.0166 0.1846 0.0069 0.0150 0.4086 0.0313 0.8416 -0.0035 -0.1187 -0.1307 -0.0784 -0.1734 0.0706 0.1297 90. (0.00142) RY*( 2) C 2 s( 0.89%)p81.78( 72.80%)d29.55( 26.31%) -0.0000 0.0147 0.0921 0.0146 -0.0033 -0.0322 -0.0005 -0.1218 -0.0112 -0.8438 0.2774 0.0865 -0.0478 -0.2022 0.3681 91. (0.00096) RY*( 3) C 2 s( 0.17%)p99.99( 92.49%)d44.47( 7.34%) -0.0000 -0.0026 0.0406 -0.0004 -0.0169 0.8631 0.0075 -0.4238 0.0019 0.0077 -0.0531 0.2318 -0.1030 0.0123 -0.0782 92. (0.00039) RY*( 4) C 2 s( 86.42%)p 0.05( 4.45%)d 0.11( 9.13%) -0.0000 -0.0001 0.9267 0.0741 -0.0052 -0.0620 -0.0093 -0.0597 -0.0118 0.1920 0.1650 0.0880 0.2059 -0.1179 -0.0032 93. (0.00025) RY*( 5) C 2 s( 0.07%)p16.35( 1.09%)d99.99( 98.84%) 0.0000 0.0003 0.0258 -0.0013 0.0016 0.0863 0.0009 -0.0589 -0.0008 -0.0027 0.5519 -0.3169 0.0256 0.7613 0.0555 94. (0.00010) RY*( 6) C 2 s( 0.15%)p41.21( 6.29%)d99.99( 93.56%) 95. (0.00005) RY*( 7) C 2 s( 16.85%)p 1.21( 20.39%)d 3.72( 62.76%) 96. (0.00001) RY*( 8) C 2 s( 5.44%)p 1.38( 7.51%)d16.01( 87.05%) 97. (0.00000) RY*( 9) C 2 s( 85.44%)p 0.04( 3.53%)d 0.13( 11.02%) 98. (0.00001) RY*(10) C 2 s( 1.18%)p 2.16( 2.56%)d81.32( 96.25%) 99. (0.00437) RY*( 1) C 3 s( 2.05%)p44.03( 90.47%)d 3.64( 7.48%) 0.0000 -0.0122 0.1427 0.0066 -0.0182 -0.5050 0.0092 0.1691 0.0223 0.7875 0.1435 0.0743 -0.2095 -0.0049 0.0693 100. (0.00210) RY*( 2) C 3 s( 2.78%)p30.14( 83.74%)d 4.85( 13.48%) -0.0000 0.0048 0.1648 0.0244 0.0029 0.6676 -0.0146 -0.3963 0.0008 0.4842 -0.1221 -0.2067 -0.1419 -0.2381 0.0189 101. (0.00111) RY*( 3) C 3 s( 0.03%)p99.99( 85.45%)d99.99( 14.52%) -0.0000 0.0125 0.0116 0.0070 0.0135 -0.4875 0.0034 -0.7724 0.0072 -0.1415 -0.3158 -0.0375 -0.1617 -0.0599 0.1198 102. (0.00041) RY*( 4) C 3 s( 87.57%)p 0.07( 6.00%)d 0.07( 6.44%) -0.0000 0.0005 0.9329 0.0731 0.0019 -0.0420 -0.0176 0.1619 -0.0001 -0.1780 -0.2258 0.0301 0.0781 -0.0464 0.0651 103. (0.00025) RY*( 5) C 3 s( 1.35%)p 0.25( 0.34%)d72.72( 98.31%) -0.0000 0.0009 0.1145 0.0203 -0.0014 -0.0442 -0.0018 -0.0298 -0.0040 -0.0227 0.0287 -0.4821 -0.3008 0.4924 -0.6457 104. (0.00011) RY*( 6) C 3 s( 5.71%)p 2.78( 15.85%)d13.73( 78.44%) 0.0000 0.0071 0.1673 0.1705 0.0154 -0.0571 0.0174 -0.3810 -0.0035 0.0976 0.5650 0.0306 0.6509 0.0863 -0.1820 105. (0.00007) RY*( 7) C 3 s( 2.30%)p 3.35( 7.71%)d39.10( 89.99%) 106. (0.00002) RY*( 8) C 3 s( 0.58%)p 0.53( 0.31%)d99.99( 99.11%) 107. (0.00002) RY*( 9) C 3 s( 2.91%)p 3.20( 9.31%)d30.18( 87.78%) 108. (0.00001) RY*(10) C 3 s( 94.73%)p 0.01( 1.03%)d 0.04( 4.24%) 109. (0.00416) RY*( 1) C 4 s( 3.93%)p22.29( 87.61%)d 2.15( 8.46%) -0.0000 -0.0140 0.1975 -0.0091 0.0459 0.7914 -0.0035 -0.1975 0.0217 0.4563 -0.0405 0.2323 -0.0288 0.1670 -0.0158 110. (0.00247) RY*( 2) C 4 s( 29.73%)p 2.07( 61.57%)d 0.29( 8.69%) -0.0000 0.0077 0.5428 0.0519 0.0094 0.3264 0.0072 0.3100 0.0023 -0.6426 0.0417 -0.0652 -0.2444 0.0066 0.1455 111. (0.00159) RY*( 3) C 4 s( 0.14%)p99.99( 94.08%)d41.50( 5.78%) 0.0000 -0.0076 0.0364 0.0026 0.0118 -0.0552 -0.0234 0.8596 -0.0135 0.4449 -0.1204 -0.0254 0.0332 0.0478 0.1982 112. (0.00111) RY*( 4) C 4 s( 50.24%)p 0.55( 27.81%)d 0.44( 21.95%) -0.0000 0.0041 0.7077 0.0383 0.0130 -0.3884 0.0039 -0.2307 -0.0100 0.2715 -0.0087 0.2411 0.1188 -0.3062 0.2313 113. (0.00033) RY*( 5) C 4 s( 0.89%)p 0.91( 0.81%)d99.99( 98.30%) 0.0000 0.0019 0.0904 0.0272 -0.0039 0.0793 0.0047 0.0314 0.0130 -0.0255 -0.7672 -0.1573 0.0385 -0.3797 -0.4733 114. (0.00022) RY*( 6) C 4 s( 1.12%)p 8.67( 9.68%)d79.84( 89.20%) 0.0000 0.0004 -0.0596 0.0873 -0.0151 0.2402 -0.0055 0.0636 0.0170 -0.1859 0.0879 -0.0519 0.8988 -0.2134 0.1677 115. (0.00015) RY*( 7) C 4 s( 7.29%)p 0.63( 4.58%)d12.08( 88.12%) -0.0000 0.0036 0.2683 -0.0310 0.0047 -0.1794 0.0121 -0.1138 0.0161 -0.0167 -0.3012 -0.2765 0.2802 0.7969 -0.0230 116. (0.00012) RY*( 8) C 4 s( 5.88%)p 0.83( 4.87%)d15.18( 89.25%) 0.0000 0.0008 0.2406 0.0299 0.0037 -0.0711 -0.0247 0.2017 0.0038 0.0482 0.4686 0.1091 0.1536 0.0723 -0.7951 117. (0.00007) RY*( 9) C 4 s( 2.06%)p 4.37( 9.01%)d43.14( 88.93%) 118. (0.00001) RY*(10) C 4 s( 98.68%)p 0.00( 0.21%)d 0.01( 1.11%) 119. (0.00429) RY*( 1) C 5 s( 1.73%)p52.38( 90.87%)d 4.26( 7.40%) 0.0000 -0.0134 0.1310 0.0017 -0.0156 -0.4625 -0.0286 -0.8192 0.0022 0.1506 -0.1151 -0.0808 -0.1801 0.0816 0.1229 120. (0.00250) RY*( 2) C 5 s( 8.08%)p10.10( 81.68%)d 1.27( 10.23%) -0.0000 0.0027 0.2833 0.0238 -0.0008 0.6781 0.0027 -0.2323 0.0084 0.5505 0.1547 -0.0579 0.0165 -0.1266 0.2424 121. (0.00108) RY*( 3) C 5 s( 1.27%)p63.53( 80.76%)d14.14( 17.97%) -0.0000 0.0162 0.1114 0.0056 0.0109 -0.5280 -0.0048 0.4110 0.0047 0.5998 0.2063 0.2288 -0.0929 -0.1675 0.2194 122. (0.00054) RY*( 4) C 5 s( 85.02%)p 0.12( 10.40%)d 0.05( 4.58%) -0.0000 -0.0003 0.9206 0.0524 0.0045 -0.0889 0.0056 0.0890 0.0132 -0.2965 -0.0411 0.0563 0.1136 -0.1273 -0.1087 123. (0.00024) RY*( 5) C 5 s( 1.29%)p 0.35( 0.45%)d76.46( 98.27%) -0.0000 0.0008 0.1118 0.0190 -0.0012 -0.0629 0.0042 0.0214 -0.0003 0.0060 0.6369 -0.2101 0.1335 0.7166 -0.0413 124. (0.00012) RY*( 6) C 5 s( 0.08%)p75.35( 6.07%)d99.99( 93.85%) -0.0000 -0.0040 0.0228 0.0165 -0.0242 0.1707 0.0094 -0.0877 0.0050 -0.1524 0.0807 0.8316 -0.4055 0.2664 0.0698 125. (0.00007) RY*( 7) C 5 s( 8.79%)p 2.13( 18.77%)d 8.24( 72.44%) 126. (0.00002) RY*( 8) C 5 s( 2.29%)p 2.09( 4.78%)d40.56( 92.93%) 127. (0.00000) RY*( 9) C 5 s( 90.89%)p 0.02( 1.80%)d 0.08( 7.31%) 128. (0.00001) RY*(10) C 5 s( 0.58%)p 7.92( 4.61%)d99.99( 94.80%) 129. (0.00403) RY*( 1) C 6 s( 2.98%)p29.90( 89.18%)d 2.63( 7.84%) -0.0000 -0.0160 0.1718 0.0072 0.0195 0.5042 -0.0097 -0.2190 -0.0276 -0.7671 0.1508 0.0939 -0.2014 -0.0181 0.0771 130. (0.00143) RY*( 2) C 6 s( 1.11%)p65.17( 72.46%)d23.77( 26.43%) -0.0000 0.0150 0.1026 0.0191 -0.0048 -0.1315 0.0100 0.7889 -0.0047 -0.2911 -0.2881 -0.2083 -0.2473 -0.2631 0.0872 131. (0.00099) RY*( 3) C 6 s( 0.23%)p99.99( 92.70%)d30.39( 7.07%) 0.0000 -0.0023 0.0481 -0.0027 -0.0157 0.7961 -0.0076 0.3119 -0.0075 0.4422 -0.1420 0.1509 -0.0004 0.1353 0.0972 132. (0.00038) RY*( 4) C 6 s( 85.17%)p 0.05( 4.39%)d 0.12( 10.44%) -0.0000 -0.0007 0.9201 0.0714 -0.0071 -0.0399 0.0136 -0.1612 0.0020 0.1269 -0.1955 -0.1730 0.0899 -0.0275 -0.1654 133. (0.00025) RY*( 5) C 6 s( 0.81%)p 1.31( 1.06%)d99.99( 98.14%) 0.0000 -0.0003 0.0886 0.0149 -0.0023 -0.0760 0.0006 -0.0565 0.0012 -0.0396 -0.1778 0.4598 0.4437 -0.4438 0.5869 134. (0.00009) RY*( 6) C 6 s( 0.12%)p50.78( 6.30%)d99.99( 93.57%) 135. (0.00005) RY*( 7) C 6 s( 17.13%)p 1.16( 19.93%)d 3.68( 62.95%) 136. (0.00001) RY*( 8) C 6 s( 6.75%)p 1.49( 10.09%)d12.32( 83.16%) 137. (0.00001) RY*( 9) C 6 s( 0.16%)p 1.14( 0.19%)d99.99( 99.65%) 138. (0.00000) RY*(10) C 6 s( 85.58%)p 0.05( 3.89%)d 0.12( 10.54%) 139. (0.00121) RY*( 1) H 7 s(100.00%) -0.0015 1.0000 140. (0.00184) RY*( 1) H 8 s(100.00%) -0.0031 1.0000 141. (0.00197) RY*( 1) H 9 s(100.00%) -0.0036 1.0000 142. (0.00129) RY*( 1) H 10 s(100.00%) -0.0018 1.0000 143. (0.00441) RY*( 1) P 11 s( 17.22%)p 2.59( 44.67%)d 2.21( 38.11%) -0.0000 -0.0000 0.0096 0.4147 0.0138 -0.0000 -0.0127 -0.0641 0.0000 0.0098 -0.1275 -0.0000 0.0483 0.6510 0.1649 -0.0051 -0.1559 0.0956 0.5660 144. (0.00262) RY*( 2) P 11 s( 0.02%)p99.99( 20.93%)d99.99( 79.05%) 0.0000 0.0000 0.0004 0.0127 0.0059 -0.0000 -0.0370 -0.3924 0.0000 0.0007 -0.1840 0.0000 -0.0037 -0.1415 -0.0306 -0.0629 -0.0770 0.8780 -0.0942 145. (0.00238) RY*( 3) P 11 s( 0.04%)p99.99( 8.99%)d99.99( 90.97%) -0.0000 0.0000 0.0007 0.0119 0.0146 0.0000 -0.0135 0.0031 -0.0000 0.0399 0.2816 0.0000 0.0013 -0.0938 0.9125 0.1734 0.1812 0.0971 -0.0693 146. (0.00134) RY*( 4) P 11 s( 20.87%)p 2.28( 47.55%)d 1.51( 31.58%) 0.0000 -0.0000 0.0065 0.4566 0.0110 -0.0000 0.0051 0.6525 0.0000 -0.0064 -0.1113 -0.0000 0.0059 -0.1931 0.0346 -0.4832 0.1856 0.2069 -0.0625 147. (0.00108) RY*( 5) P 11 s( 44.96%)p 0.73( 32.72%)d 0.50( 22.32%) 0.0000 -0.0000 0.0104 0.6704 0.0014 0.0000 -0.0003 -0.3109 -0.0000 0.0097 -0.2521 -0.0000 0.0080 -0.4084 -0.0489 0.3860 0.1326 -0.2320 -0.0210 148. (0.00105) RY*( 6) P 11 s( 12.13%)p 3.18( 38.59%)d 4.06( 49.27%) -0.0000 0.0000 0.0040 0.3483 0.0024 0.0000 -0.0031 -0.0251 -0.0000 0.0178 0.6192 0.0000 0.0056 -0.0397 -0.0806 -0.0507 -0.6546 0.0181 -0.2342 149. (0.00042) RY*( 7) P 11 s( 1.93%)p21.61( 41.63%)d29.31( 56.45%) 0.0000 -0.0000 0.0020 0.1386 0.0069 -0.0000 -0.0116 -0.0989 0.0000 -0.1118 0.6095 -0.0000 -0.0063 0.1494 -0.3234 0.0820 0.6446 0.1670 0.0991 150. (0.00026) RY*( 8) P 11 s( 0.31%)p99.99( 32.05%)d99.99( 67.64%) -0.0000 -0.0000 0.0019 0.0529 0.0176 0.0000 0.1100 -0.5530 -0.0000 -0.0081 0.0331 -0.0000 0.0053 -0.0378 0.1364 -0.7504 0.1209 -0.2825 -0.0142 151. (0.00011) RY*( 9) P 11 s( 2.64%)p13.38( 35.37%)d23.44( 61.98%) -0.0000 -0.0000 -0.0107 0.1582 -0.0358 0.0000 0.0013 -0.0388 -0.0000 0.0054 -0.1892 -0.0000 0.0281 0.5618 0.0209 0.0564 0.1410 -0.0339 -0.7715 152. (0.00000) RY*(10) P 11 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 153. (0.00420) RY*( 1) C 12 s( 1.46%)p60.70( 88.54%)d 6.86( 10.00%) -0.0000 -0.0137 0.1197 -0.0081 -0.0191 -0.2713 -0.0444 -0.8680 0.0086 0.2363 0.1536 -0.1146 -0.2092 -0.1369 -0.0282 154. (0.00228) RY*( 2) C 12 s( 19.53%)p 3.53( 68.88%)d 0.59( 11.59%) -0.0000 0.0020 0.4397 0.0439 -0.0099 -0.7352 -0.0031 0.3364 -0.0006 0.1870 -0.2336 -0.1933 -0.0676 0.0598 -0.1258 155. (0.00215) RY*( 3) C 12 s( 1.66%)p57.39( 95.17%)d 1.92( 3.18%) -0.0000 -0.0013 0.1281 0.0129 0.0033 -0.2478 -0.0029 -0.1765 0.0382 -0.9261 0.0096 -0.0334 0.1572 -0.0692 -0.0321 156. (0.00090) RY*( 4) C 12 s( 61.15%)p 0.26( 16.04%)d 0.37( 22.81%) -0.0000 0.0059 0.7791 0.0668 -0.0127 0.3974 -0.0064 -0.0266 -0.0030 -0.0394 -0.1053 0.0991 -0.1742 -0.0280 0.4195 157. (0.00027) RY*( 5) C 12 s( 13.85%)p 0.48( 6.65%)d 5.74( 79.50%) -0.0000 0.0016 0.3721 -0.0036 -0.0132 0.2542 -0.0038 -0.0257 0.0163 0.0280 0.3412 -0.0400 0.1895 0.3157 -0.7358 158. (0.00024) RY*( 6) C 12 s( 2.25%)p 2.59( 5.82%)d40.89( 91.93%) -0.0000 0.0009 0.1400 0.0537 0.0001 -0.0859 -0.0017 -0.0702 0.0014 0.2143 0.0093 0.2631 0.8302 -0.3914 0.0874 159. (0.00020) RY*( 7) C 12 s( 0.15%)p13.95( 2.05%)d99.99( 97.80%) -0.0000 -0.0008 -0.0105 0.0369 0.0023 -0.1078 0.0036 -0.0900 0.0167 -0.0229 -0.3143 0.8673 -0.2289 0.0591 -0.2666 160. (0.00009) RY*( 8) C 12 s( 1.06%)p 5.78( 6.12%)d87.64( 92.82%) 161. (0.00007) RY*( 9) C 12 s( 1.34%)p 7.97( 10.67%)d65.69( 87.99%) 162. (0.00001) RY*(10) C 12 s( 97.50%)p 0.00( 0.32%)d 0.02( 2.18%) 163. (0.00428) RY*( 1) C 13 s( 0.58%)p99.99( 91.76%)d13.20( 7.66%) 0.0000 -0.0137 0.0749 0.0015 0.0300 0.9070 0.0026 0.0527 0.0132 0.3019 -0.1650 -0.1915 -0.0702 -0.0529 -0.0703 164. (0.00238) RY*( 2) C 13 s( 14.45%)p 5.25( 75.91%)d 0.67( 9.63%) -0.0000 0.0037 0.3795 0.0217 0.0059 -0.0516 -0.0039 -0.8448 -0.0112 0.2066 -0.1506 0.0005 0.2557 0.0878 0.0240 165. (0.00114) RY*( 3) C 13 s( 0.17%)p99.99( 81.78%)d99.99( 18.05%) 0.0000 -0.0154 0.0342 -0.0168 0.0027 -0.2960 0.0093 0.1421 -0.0053 0.8425 0.1251 -0.1283 -0.2911 0.0633 0.2443 166. (0.00064) RY*( 4) C 13 s( 78.64%)p 0.22( 16.97%)d 0.06( 4.39%) -0.0000 0.0000 0.8865 0.0241 -0.0002 -0.0475 -0.0116 0.4053 -0.0102 -0.0540 -0.0285 0.1772 0.0676 -0.0817 -0.0201 167. (0.00024) RY*( 5) C 13 s( 1.09%)p 0.41( 0.45%)d90.33( 98.46%) -0.0000 -0.0002 0.1023 0.0209 -0.0016 0.0174 0.0005 0.0626 -0.0024 -0.0161 0.6005 -0.5240 0.3109 0.4098 -0.2913 168. (0.00012) RY*( 6) C 13 s( 8.42%)p 2.12( 17.86%)d 8.75( 73.72%) 0.0000 0.0096 0.1920 0.2174 -0.0088 0.1231 0.0114 -0.2722 0.0116 -0.2983 0.4089 -0.0602 -0.7162 -0.0030 0.2312 169. (0.00008) RY*( 7) C 13 s( 0.15%)p40.54( 6.21%)d99.99( 93.64%) 170. (0.00002) RY*( 8) C 13 s( 1.25%)p 6.31( 7.85%)d72.99( 90.90%) 171. (0.00001) RY*( 9) C 13 s( 0.06%)p 3.03( 0.19%)d99.99( 99.75%) 172. (0.00001) RY*(10) C 13 s( 95.22%)p 0.01( 1.20%)d 0.04( 3.59%) 173. (0.00414) RY*( 1) C 14 s( 3.45%)p25.81( 88.99%)d 2.19( 7.56%) 0.0000 -0.0162 0.1849 0.0065 -0.0168 -0.4951 0.0055 0.1652 0.0303 0.7850 -0.0964 0.0453 0.0677 0.0140 -0.2439 174. (0.00141) RY*( 2) C 14 s( 1.23%)p58.69( 72.18%)d21.62( 26.59%) -0.0000 0.0153 0.1088 0.0150 -0.0045 -0.5646 0.0093 0.4287 -0.0066 -0.4682 -0.4573 -0.0356 -0.1921 0.0283 0.1335 175. (0.00098) RY*( 3) C 14 s( 0.04%)p99.99( 92.42%)d99.99( 7.54%) 0.0000 -0.0027 0.0200 -0.0013 0.0132 -0.5223 0.0132 -0.7898 0.0039 -0.1649 0.0506 -0.0763 0.0180 -0.2560 -0.0339 176. (0.00040) RY*( 4) C 14 s( 87.02%)p 0.05( 4.47%)d 0.10( 8.51%) -0.0000 -0.0004 0.9299 0.0736 -0.0027 0.1752 0.0062 -0.1169 -0.0133 0.0093 0.0213 0.0010 -0.1331 0.0303 0.2570 177. (0.00025) RY*( 5) C 14 s( 0.03%)p49.73( 1.30%)d99.99( 98.67%) -0.0000 -0.0001 0.0160 0.0020 0.0017 0.0641 0.0002 0.0887 -0.0011 0.0317 -0.2431 0.3372 0.6080 -0.5742 0.3384 178. (0.00010) RY*( 6) C 14 s( 0.20%)p29.12( 5.91%)d99.99( 93.89%) 179. (0.00005) RY*( 7) C 14 s( 15.25%)p 1.40( 21.29%)d 4.16( 63.46%) 180. (0.00001) RY*( 8) C 14 s( 2.06%)p 0.38( 0.79%)d47.09( 97.15%) 181. (0.00000) RY*( 9) C 14 s( 69.31%)p 0.06( 3.82%)d 0.39( 26.87%) 182. (0.00001) RY*(10) C 14 s( 21.47%)p 0.42( 9.00%)d 3.24( 69.53%) 183. (0.00374) RY*( 1) C 15 s( 3.25%)p27.14( 88.26%)d 2.61( 8.48%) -0.0000 -0.0158 0.1796 0.0058 0.0024 0.1095 -0.0350 -0.9273 0.0043 0.0976 -0.2095 0.0043 0.1066 0.1670 0.0412 184. (0.00135) RY*( 2) C 15 s( 1.33%)p52.69( 70.20%)d21.37( 28.47%) -0.0000 0.0150 0.1131 0.0177 0.0116 0.7776 0.0025 0.0781 -0.0037 -0.3017 -0.0397 -0.3007 -0.0946 0.1006 -0.4167 185. (0.00093) RY*( 3) C 15 s( 0.01%)p 1.00( 92.55%)d 0.08( 7.44%) -0.0000 0.0005 0.0079 0.0012 -0.0059 0.3228 -0.0027 0.1348 -0.0180 0.8960 -0.0183 -0.2252 0.0666 -0.0820 0.1104 186. (0.00035) RY*( 4) C 15 s( 87.99%)p 0.05( 4.14%)d 0.09( 7.87%) -0.0000 -0.0006 0.9341 0.0864 0.0101 -0.1809 0.0089 0.0802 -0.0045 0.0452 0.2120 -0.0493 -0.1105 -0.1098 -0.0839 187. (0.00024) RY*( 5) C 15 s( 0.00%)p 1.00( 1.56%)d63.13( 98.44%) 0.0000 0.0001 0.0010 0.0011 -0.0002 0.0438 0.0003 0.0161 0.0003 0.1158 -0.2606 0.2598 -0.8935 0.2059 0.0910 188. (0.00010) RY*( 6) C 15 s( 0.00%)p 1.00( 5.92%)d15.88( 94.07%) 189. (0.00005) RY*( 7) C 15 s( 14.56%)p 1.56( 22.79%)d 4.30( 62.65%) 190. (0.00002) RY*( 8) C 15 s( 3.67%)p 1.49( 5.48%)d24.74( 90.85%) 191. (0.00001) RY*( 9) C 15 s( 3.46%)p 1.52( 5.26%)d26.41( 91.29%) 192. (0.00000) RY*(10) C 15 s( 85.77%)p 0.05( 4.00%)d 0.12( 10.22%) 193. (0.00408) RY*( 1) C 16 s( 3.29%)p27.08( 88.99%)d 2.35( 7.72%) 0.0000 -0.0163 0.1804 0.0065 -0.0321 -0.8715 -0.0012 0.0040 -0.0146 -0.3593 -0.1852 -0.1808 -0.0644 -0.0549 -0.0554 194. (0.00139) RY*( 2) C 16 s( 1.10%)p65.11( 71.59%)d24.84( 27.31%) -0.0000 0.0153 0.1024 0.0163 -0.0012 -0.1894 0.0099 0.6493 0.0067 0.5082 -0.2143 0.1198 0.4369 0.0238 -0.1463 195. (0.00097) RY*( 3) C 16 s( 0.03%)p99.99( 92.91%)d99.99( 7.06%) -0.0000 -0.0008 0.0178 -0.0010 0.0068 -0.2851 0.0114 -0.6095 -0.0141 0.6898 0.0056 0.1269 -0.0934 -0.1642 -0.1373 196. (0.00038) RY*( 4) C 16 s( 87.02%)p 0.05( 4.44%)d 0.10( 8.54%) -0.0000 -0.0005 0.9298 0.0750 0.0046 0.1407 0.0093 -0.1336 0.0107 -0.0810 0.1427 0.1809 0.1706 0.0136 0.0550 197. (0.00025) RY*( 5) C 16 s( 0.02%)p53.15( 1.26%)d99.99( 98.71%) -0.0000 0.0003 0.0154 0.0011 -0.0015 -0.0270 -0.0001 -0.0690 0.0002 0.0844 0.5025 -0.6247 0.2596 0.3641 -0.3801 198. (0.00010) RY*( 6) C 16 s( 0.00%)p 1.00( 5.82%)d16.19( 94.18%) 199. (0.00005) RY*( 7) C 16 s( 16.96%)p 1.23( 20.90%)d 3.66( 62.14%) 200. (0.00001) RY*( 8) C 16 s( 4.45%)p 1.28( 5.67%)d20.22( 89.88%) 201. (0.00001) RY*( 9) C 16 s( 1.72%)p 2.71( 4.68%)d54.28( 93.60%) 202. (0.00000) RY*(10) C 16 s( 85.46%)p 0.05( 3.90%)d 0.12( 10.64%) 203. (0.00436) RY*( 1) C 17 s( 0.75%)p99.99( 91.93%)d 9.70( 7.31%) -0.0000 -0.0142 0.0857 0.0016 0.0170 0.5476 -0.0041 -0.0656 -0.0279 -0.7836 -0.0780 0.0358 0.0548 0.0105 -0.2503 204. (0.00222) RY*( 2) C 17 s( 3.97%)p20.92( 83.02%)d 3.28( 13.01%) -0.0000 0.0054 0.1973 0.0269 0.0086 0.0870 -0.0025 -0.8920 0.0027 0.1637 -0.3134 0.0380 -0.0940 0.1307 0.0673 205. (0.00104) RY*( 3) C 17 s( 0.44%)p99.99( 83.27%)d37.14( 16.29%) 0.0000 0.0143 0.0643 0.0073 -0.0060 0.7229 -0.0117 0.2810 0.0018 0.4806 -0.3042 -0.1188 -0.1932 -0.1261 0.0545 206. (0.00049) RY*( 4) C 17 s( 91.43%)p 0.06( 5.62%)d 0.03( 2.95%) -0.0000 0.0000 0.9543 0.0604 0.0075 -0.1404 -0.0066 0.1852 0.0122 -0.0442 -0.0102 0.0327 0.0513 -0.1020 0.1238 207. (0.00024) RY*( 5) C 17 s( 1.62%)p 0.12( 0.20%)d60.44( 98.18%) -0.0000 -0.0002 0.1236 0.0312 0.0003 0.0160 0.0025 0.0390 0.0036 -0.0134 0.3310 -0.3194 -0.6293 0.5923 -0.1528 208. (0.00010) RY*( 6) C 17 s( 0.18%)p37.38( 6.69%)d99.99( 93.13%) 0.0000 0.0048 0.0400 -0.0130 -0.0134 0.1475 -0.0218 0.1379 -0.0083 0.1594 -0.0245 0.4478 0.4555 0.7230 0.0031 209. (0.00008) RY*( 7) C 17 s( 7.70%)p 2.63( 20.22%)d 9.36( 72.08%) 210. (0.00001) RY*( 8) C 17 s( 92.83%)p 0.02( 1.75%)d 0.06( 5.42%) 211. (0.00001) RY*( 9) C 17 s( 0.14%)p 0.74( 0.11%)d99.99( 99.75%) 212. (0.00001) RY*(10) C 17 s( 0.97%)p 7.63( 7.38%)d94.74( 91.65%) 213. (0.00132) RY*( 1) H 18 s(100.00%) -0.0020 1.0000 214. (0.00170) RY*( 1) H 19 s(100.00%) -0.0027 1.0000 215. (0.00183) RY*( 1) H 20 s(100.00%) -0.0031 1.0000 216. (0.00118) RY*( 1) H 21 s(100.00%) -0.0015 1.0000 217. (0.00117) RY*( 1) H 22 s(100.00%) -0.0015 1.0000 218. (0.00185) RY*( 1) H 23 s(100.00%) -0.0031 1.0000 219. (0.00184) RY*( 1) H 24 s(100.00%) -0.0031 1.0000 220. (0.00125) RY*( 1) H 25 s(100.00%) -0.0016 1.0000 221. (0.00144) RY*( 1) H 26 s(100.00%) -0.0021 1.0000 222. (0.00180) RY*( 1) H 27 s(100.00%) -0.0029 1.0000 223. (0.00283) RY*( 1) H 28 s(100.00%) -0.0046 1.0000 224. (0.00374) RY*( 1) C 29 s( 0.76%)p99.99( 90.15%)d11.93( 9.08%) -0.0000 -0.0163 0.0835 -0.0195 -0.0208 -0.3824 0.0337 0.6502 0.0221 0.5749 -0.1744 -0.1442 0.1861 -0.0381 -0.0597 225. (0.00216) RY*( 2) C 29 s( 25.17%)p 2.58( 64.90%)d 0.39( 9.94%) -0.0000 0.0105 0.4991 0.0494 -0.0132 -0.1543 0.0056 0.4352 0.0011 -0.6599 -0.1482 0.1277 0.0174 -0.0103 0.2463 226. (0.00149) RY*( 3) C 29 s( 4.75%)p18.74( 88.95%)d 1.33( 6.30%) -0.0000 0.0001 0.2170 0.0194 0.0169 -0.7816 0.0217 -0.5251 -0.0060 0.0448 -0.0105 -0.1458 -0.0741 -0.0259 0.1884 227. (0.00103) RY*( 4) C 29 s( 50.53%)p 0.54( 27.08%)d 0.44( 22.38%) -0.0000 -0.0002 0.7097 0.0409 -0.0115 0.3698 0.0126 -0.1581 -0.0066 0.3297 0.2610 -0.1683 0.1982 0.2304 0.1871 228. (0.00031) RY*( 5) C 29 s( 0.64%)p 1.77( 1.13%)d99.99( 98.23%) -0.0000 0.0012 0.0798 0.0041 -0.0061 -0.1036 -0.0035 0.0042 0.0053 -0.0212 0.5560 0.3104 0.3783 -0.6358 -0.1717 229. (0.00024) RY*( 6) C 29 s( 1.00%)p 9.73( 9.77%)d88.83( 89.22%) 0.0000 0.0042 0.0721 0.0695 0.0098 -0.1587 -0.0095 0.1685 0.0199 -0.2088 0.4972 -0.4015 -0.2675 0.2793 -0.5781 230. (0.00014) RY*( 7) C 29 s( 4.64%)p 1.03( 4.78%)d19.54( 90.58%) -0.0000 0.0022 0.2094 -0.0502 -0.0219 0.2110 -0.0063 -0.0515 0.0104 -0.0057 -0.2933 -0.5086 -0.3163 -0.6672 -0.1258 231. (0.00015) RY*( 8) C 29 s( 10.37%)p 0.43( 4.47%)d 8.21( 85.17%) -0.0000 0.0023 0.3220 -0.0022 0.0087 -0.0154 0.0139 -0.2079 0.0117 0.0283 -0.4521 0.3789 0.1266 0.0924 -0.6922 232. (0.00007) RY*( 9) C 29 s( 3.24%)p 2.73( 8.84%)d27.16( 87.92%) 233. (0.00001) RY*(10) C 29 s( 98.88%)p 0.00( 0.16%)d 0.01( 0.96%) 234. (0.00422) RY*( 1) C 30 s( 4.23%)p20.90( 88.34%)d 1.76( 7.43%) 0.0000 -0.0132 0.2051 0.0056 0.0292 0.7792 0.0009 0.0978 0.0143 0.5154 -0.0429 0.0361 -0.0214 -0.1555 0.2157 235. (0.00241) RY*( 2) C 30 s( 5.15%)p16.19( 83.42%)d 2.22( 11.43%) -0.0000 0.0061 0.2258 0.0224 -0.0084 -0.4899 -0.0031 0.5279 0.0044 0.5616 0.1103 -0.0541 -0.1380 0.2333 0.1604 236. (0.00109) RY*( 3) C 30 s( 1.27%)p64.98( 82.62%)d12.67( 16.11%) -0.0000 0.0153 0.1116 0.0043 -0.0028 -0.1901 0.0113 -0.7982 0.0055 0.3908 0.0126 -0.0771 0.1646 0.2694 0.2352 237. (0.00048) RY*( 4) C 30 s( 85.80%)p 0.11( 9.54%)d 0.05( 4.66%) -0.0000 0.0001 0.9244 0.0595 -0.0119 0.0354 -0.0027 -0.0425 0.0096 -0.3035 0.0791 -0.0307 0.0164 0.0874 -0.1775 238. (0.00024) RY*( 5) C 30 s( 0.18%)p 2.28( 0.41%)d99.99( 99.41%) -0.0000 0.0012 0.0421 0.0052 -0.0006 -0.0038 -0.0045 -0.0594 -0.0016 0.0231 -0.8329 -0.0176 -0.4934 0.2074 -0.1166 239. (0.00012) RY*( 6) C 30 s( 0.04%)p99.99( 10.93%)d99.99( 89.03%) 0.0000 0.0062 0.0021 0.0184 -0.0012 -0.0701 0.0263 -0.2561 -0.0064 0.1952 0.3877 0.2401 -0.6720 -0.3196 -0.3586 240. (0.00007) RY*( 7) C 30 s( 7.77%)p 1.81( 14.09%)d10.06( 78.14%) 241. (0.00002) RY*( 8) C 30 s( 2.18%)p 0.31( 0.67%)d44.54( 97.15%) 242. (0.00002) RY*( 9) C 30 s( 10.94%)p 0.77( 8.37%)d 7.38( 80.69%) 243. (0.00000) RY*(10) C 30 s( 82.48%)p 0.02( 1.79%)d 0.19( 15.72%) 244. (0.00403) RY*( 1) C 31 s( 3.03%)p29.45( 89.17%)d 2.58( 7.80%) 0.0000 -0.0160 0.1731 0.0071 0.0066 0.1579 0.0261 0.6789 -0.0222 -0.6361 -0.1163 0.0733 0.0896 0.1339 0.1819 245. (0.00147) RY*( 2) C 31 s( 1.29%)p56.95( 73.19%)d19.86( 25.52%) -0.0000 0.0146 0.1109 0.0182 -0.0020 -0.5289 -0.0088 -0.4060 -0.0084 -0.5359 0.2974 0.2018 0.0569 -0.2414 0.2541 246. (0.00102) RY*( 3) C 31 s( 0.10%)p99.99( 92.39%)d76.58( 7.52%) 0.0000 -0.0039 0.0308 -0.0043 0.0170 -0.7676 -0.0071 0.4780 -0.0027 0.3254 -0.1060 -0.2130 0.0997 -0.0891 0.0255 247. (0.00037) RY*( 4) C 31 s( 85.56%)p 0.05( 4.30%)d 0.12( 10.14%) -0.0000 -0.0006 0.9219 0.0756 -0.0079 0.1015 -0.0129 0.0231 -0.0026 0.1787 0.1455 0.0560 -0.0562 -0.2042 -0.1796 248. (0.00025) RY*( 5) C 31 s( 0.50%)p 1.97( 0.99%)d99.99( 98.51%) 0.0000 -0.0003 0.0694 0.0146 0.0005 0.0943 -0.0022 -0.0277 0.0009 -0.0157 0.5581 -0.7061 0.1776 0.2959 0.2365 249. (0.00009) RY*( 6) C 31 s( 0.04%)p99.99( 5.97%)d99.99( 93.99%) 250. (0.00005) RY*( 7) C 31 s( 16.42%)p 1.23( 20.16%)d 3.86( 63.42%) 251. (0.00001) RY*( 8) C 31 s( 2.48%)p 1.54( 3.82%)d37.71( 93.70%) 252. (0.00001) RY*( 9) C 31 s( 5.33%)p 1.17( 6.24%)d16.59( 88.43%) 253. (0.00000) RY*(10) C 31 s( 85.30%)p 0.05( 3.94%)d 0.13( 10.76%) 254. (0.00374) RY*( 1) C 32 s( 3.03%)p29.08( 88.20%)d 2.89( 8.77%) 0.0000 -0.0154 0.1734 0.0064 -0.0107 -0.2574 0.0205 0.5177 0.0270 0.7392 0.1447 0.1265 -0.1376 0.0688 0.1645 255. (0.00135) RY*( 2) C 32 s( 1.55%)p45.12( 70.03%)d18.31( 28.41%) -0.0000 0.0149 0.1223 0.0184 0.0070 0.4680 -0.0083 -0.4929 0.0061 0.4881 -0.4348 0.1726 -0.0361 -0.1099 0.2278 256. (0.00094) RY*( 3) C 32 s( 0.00%)p 1.00( 92.76%)d 0.08( 7.24%) 0.0000 0.0002 0.0044 0.0010 0.0156 -0.7590 0.0116 -0.5760 -0.0027 0.1389 -0.0205 0.1595 0.1445 0.1519 -0.0507 257. (0.00033) RY*( 4) C 32 s( 88.55%)p 0.05( 4.60%)d 0.08( 6.85%) -0.0000 -0.0009 0.9365 0.0918 0.0083 -0.0722 -0.0112 0.0643 0.0014 -0.1910 -0.1748 -0.0485 0.1007 -0.0838 -0.1356 258. (0.00024) RY*( 5) C 32 s( 0.08%)p20.38( 1.68%)d99.99( 98.24%) 0.0000 -0.0001 0.0283 0.0045 0.0006 -0.1056 -0.0000 -0.0733 -0.0003 0.0152 -0.2501 -0.7214 -0.4490 0.3973 0.2001 259. (0.00009) RY*( 6) C 32 s( 0.00%)p 1.00( 5.62%)d16.81( 94.38%) 260. (0.00005) RY*( 7) C 32 s( 15.16%)p 1.47( 22.36%)d 4.12( 62.48%) 261. (0.00001) RY*( 8) C 32 s( 3.07%)p 1.41( 4.31%)d30.16( 92.62%) 262. (0.00001) RY*( 9) C 32 s( 3.86%)p 1.66( 6.42%)d23.23( 89.72%) 263. (0.00000) RY*(10) C 32 s( 84.73%)p 0.05( 4.19%)d 0.13( 11.08%) 264. (0.00406) RY*( 1) C 33 s( 3.25%)p27.39( 89.05%)d 2.37( 7.70%) 0.0000 -0.0162 0.1794 0.0071 -0.0310 -0.8262 -0.0022 -0.0573 -0.0156 -0.4509 -0.0366 0.0191 -0.0091 -0.1830 0.2043 265. (0.00147) RY*( 2) C 33 s( 1.21%)p60.40( 73.34%)d20.96( 25.45%) -0.0000 0.0143 0.1081 0.0156 0.0066 0.3899 -0.0019 0.2787 -0.0102 -0.7096 0.0660 -0.0938 -0.0495 0.3575 0.3332 266. (0.00100) RY*( 3) C 33 s( 0.33%)p99.99( 92.05%)d23.02( 7.62%) -0.0000 -0.0041 0.0574 -0.0024 0.0023 -0.1747 -0.0181 0.9172 -0.0004 0.2198 -0.0888 -0.0190 0.2569 -0.0230 -0.0380 267. (0.00039) RY*( 4) C 33 s( 86.13%)p 0.05( 4.71%)d 0.11( 9.16%) -0.0000 -0.0002 0.9251 0.0745 0.0138 0.0083 0.0030 -0.0812 -0.0071 0.2005 0.0344 -0.0863 -0.0729 0.2480 -0.1270 268. (0.00025) RY*( 5) C 33 s( 0.09%)p10.17( 0.94%)d99.99( 98.97%) -0.0000 -0.0003 0.0290 0.0090 0.0019 -0.0026 -0.0010 -0.0967 0.0009 -0.0069 0.7806 -0.0307 0.6120 -0.0533 0.0439 269. (0.00009) RY*( 6) C 33 s( 0.21%)p30.81( 6.47%)d99.99( 93.32%) 270. (0.00005) RY*( 7) C 33 s( 17.01%)p 1.16( 19.72%)d 3.72( 63.27%) 271. (0.00001) RY*( 8) C 33 s( 5.93%)p 1.48( 8.80%)d14.37( 85.26%) 272. (0.00001) RY*( 9) C 33 s( 4.26%)p 0.23( 0.99%)d22.26( 94.75%) 273. (0.00000) RY*(10) C 33 s( 81.62%)p 0.05( 4.10%)d 0.17( 14.27%) 274. (0.00425) RY*( 1) C 34 s( 3.60%)p24.74( 88.99%)d 2.06( 7.41%) 0.0000 -0.0125 0.1892 0.0053 -0.0053 -0.1637 -0.0236 -0.6194 0.0196 0.6917 -0.1132 0.0893 0.0704 0.1116 0.1896 275. (0.00221) RY*( 2) C 34 s( 5.96%)p13.61( 81.09%)d 2.17( 12.95%) -0.0000 0.0054 0.2429 0.0235 0.0082 -0.2392 0.0089 0.7020 0.0042 0.5107 0.2590 0.1971 -0.0287 -0.0997 0.1131 276. (0.00113) RY*( 3) C 34 s( 0.03%)p99.99( 83.87%)d99.99( 16.10%) 0.0000 0.0140 0.0096 0.0033 -0.0100 0.8892 0.0071 0.0106 0.0055 0.2184 0.1731 -0.0080 0.1126 -0.2659 0.2182 277. (0.00046) RY*( 4) C 34 s( 85.98%)p 0.11( 9.46%)d 0.05( 4.56%) -0.0000 0.0009 0.9253 0.0610 0.0099 0.0190 0.0100 -0.1143 0.0065 -0.2844 0.1048 -0.1316 0.0314 -0.1092 -0.0662 278. (0.00025) RY*( 5) C 34 s( 0.51%)p 0.89( 0.45%)d99.99( 99.04%) -0.0000 0.0013 0.0707 0.0082 0.0036 0.0657 -0.0005 -0.0131 -0.0028 0.0039 -0.5048 0.6198 -0.1717 -0.4635 -0.3273 279. (0.00011) RY*( 6) C 34 s( 1.86%)p 6.52( 12.13%)d46.21( 86.01%) 0.0000 0.0060 0.0921 0.1005 -0.0245 0.3009 0.0083 0.0284 -0.0068 0.1708 0.1113 0.0927 -0.4454 0.6004 -0.5294 280. (0.00007) RY*( 7) C 34 s( 7.86%)p 1.65( 13.00%)d10.07( 79.14%) 281. (0.00002) RY*( 8) C 34 s( 1.77%)p 2.20( 3.88%)d53.44( 94.35%) 282. (0.00003) RY*( 9) C 34 s( 2.34%)p 2.40( 5.62%)d39.26( 92.04%) 283. (0.00000) RY*(10) C 34 s( 90.12%)p 0.02( 1.70%)d 0.09( 8.18%) 284. (0.00204) RY*( 1) H 35 s(100.00%) -0.0038 1.0000 285. (0.00144) RY*( 1) H 36 s(100.00%) -0.0018 1.0000 286. (0.00186) RY*( 1) H 37 s(100.00%) -0.0031 1.0000 287. (0.00122) RY*( 1) H 38 s(100.00%) -0.0015 1.0000 288. (0.00117) RY*( 1) H 39 s(100.00%) -0.0015 1.0000 289. (0.00182) RY*( 1) H 40 s(100.00%) -0.0031 1.0000 290. (0.00186) RY*( 1) H 41 s(100.00%) -0.0031 1.0000 291. (0.00121) RY*( 1) H 42 s(100.00%) -0.0015 1.0000 292. (0.00130) RY*( 1) H 43 s(100.00%) -0.0011 1.0000 293. (0.00194) RY*( 1) H 44 s(100.00%) -0.0036 1.0000 294. (0.00342) RY*( 1) H 45 s(100.00%) -0.0071 1.0000 295. (0.00364) RY*( 1) H 46 s(100.00%) -0.0071 1.0000 296. (0.00205) RY*( 1) H 47 s(100.00%) -0.0038 1.0000 297. (0.00154) RY*( 1) H 48 s(100.00%) -0.0017 1.0000 298. (0.00186) RY*( 1) H 49 s(100.00%) -0.0031 1.0000 299. (0.00120) RY*( 1) H 50 s(100.00%) -0.0015 1.0000 300. (0.00183) RY*( 1) H 51 s(100.00%) -0.0031 1.0000 301. (0.00116) RY*( 1) H 52 s(100.00%) -0.0014 1.0000 302. (0.01500) BD*( 1) C 1 - C 2 ( 50.08%) 0.7077* C 1 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) 0.0002 0.5183 -0.0066 0.0016 -0.5050 0.0154 0.4862 0.0139 0.4887 0.0153 -0.0121 -0.0120 0.0108 0.0015 -0.0007 ( 49.92%) -0.7065* C 2 s( 27.09%)p 2.69( 72.87%)d 0.00( 0.04%) 0.0002 0.5204 -0.0068 0.0016 0.5114 0.0244 -0.4804 0.0070 -0.4855 0.0056 -0.0115 -0.0118 0.0117 -0.0002 0.0000 303. (0.01497) BD*( 1) C 1 - C 6 ( 50.02%) 0.7073* C 1 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.04%) 0.0002 0.5184 -0.0064 0.0016 -0.3836 0.0188 -0.7316 -0.0173 -0.2183 -0.0030 0.0142 0.0044 0.0073 -0.0082 -0.0082 ( 49.98%) -0.7069* C 6 s( 26.96%)p 2.71( 72.99%)d 0.00( 0.04%) 0.0002 0.5192 -0.0065 0.0016 0.3941 0.0253 0.7255 -0.0048 0.2181 -0.0009 0.0131 0.0037 0.0079 -0.0098 -0.0080 304. (0.01526) BD*( 1) C 1 - H 51 ( 38.55%) 0.6209* C 1 s( 22.62%)p 3.42( 77.31%)d 0.00( 0.07%) 0.0001 -0.4755 -0.0091 0.0014 -0.2107 -0.0198 -0.4441 0.0035 0.7287 -0.0092 -0.0052 0.0084 0.0194 0.0045 -0.0142 ( 61.45%) -0.7839* H 51 s(100.00%) -1.0000 -0.0031 305. (0.01063) BD*( 1) C 1 - H 52 ( 38.09%) 0.6172* C 1 s( 23.58%)p 3.24( 76.35%)d 0.00( 0.07%) 0.0001 -0.4856 -0.0015 0.0013 -0.7430 0.0035 0.1730 -0.0087 -0.4256 0.0158 0.0073 -0.0183 0.0046 -0.0155 0.0036 ( 61.91%) -0.7868* H 52 s(100.00%) -1.0000 -0.0014 306. (0.01651) BD*( 1) C 2 - C 3 ( 50.42%) 0.7101* C 2 s( 26.80%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0002 0.5177 -0.0069 0.0015 -0.7518 -0.0072 0.1448 0.0225 -0.3804 0.0085 -0.0044 0.0143 -0.0024 0.0132 -0.0039 ( 49.58%) -0.7041* C 3 s( 27.06%)p 2.69( 72.90%)d 0.00( 0.04%) 0.0001 0.5201 -0.0069 0.0015 0.7513 0.0010 -0.1578 0.0221 0.3728 0.0135 -0.0063 0.0129 -0.0029 0.0126 -0.0043 307. (0.01527) BD*( 1) C 2 - H 49 ( 38.60%) 0.6213* C 2 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) 0.0001 -0.4750 -0.0090 0.0013 0.1390 -0.0103 0.4077 -0.0181 -0.7665 -0.0068 -0.0038 0.0065 0.0186 0.0047 -0.0166 ( 61.40%) -0.7836* H 49 s(100.00%) -1.0000 -0.0031 308. (0.01054) BD*( 1) C 2 - H 50 ( 38.05%) 0.6169* C 2 s( 23.48%)p 3.26( 76.45%)d 0.00( 0.07%) 0.0001 -0.4846 -0.0019 0.0013 -0.3906 0.0048 -0.7619 0.0140 -0.1764 -0.0106 -0.0175 -0.0041 -0.0079 0.0128 0.0109 ( 61.95%) -0.7871* H 50 s(100.00%) -1.0000 -0.0015 309. (0.01968) BD*( 1) C 3 - C 4 ( 50.74%) 0.7123* C 3 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.04%) 0.0002 0.5186 -0.0100 0.0015 -0.4047 -0.0169 -0.7217 -0.0021 -0.2133 0.0044 0.0138 0.0041 0.0076 -0.0087 -0.0083 ( 49.26%) -0.7018* C 4 s( 27.55%)p 2.63( 72.41%)d 0.00( 0.04%) 0.0001 0.5247 -0.0156 0.0016 0.3616 -0.0082 0.7478 0.0221 0.1829 0.0100 0.0142 0.0038 0.0068 -0.0087 -0.0084 310. (0.01724) BD*( 1) C 3 - H 47 ( 38.36%) 0.6194* C 3 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) 0.0001 -0.4749 -0.0100 0.0014 -0.1314 0.0043 -0.4814 -0.0119 0.7241 -0.0114 -0.0034 0.0058 0.0203 0.0061 -0.0139 ( 61.64%) -0.7851* H 47 s(100.00%) -1.0000 -0.0038 311. (0.01158) BD*( 1) C 3 - H 48 ( 38.14%) 0.6176* C 3 s( 23.45%)p 3.26( 76.49%)d 0.00( 0.07%) -0.0001 0.4842 0.0036 -0.0011 -0.5034 0.0128 0.4703 0.0037 0.5385 -0.0103 -0.0141 -0.0161 0.0146 0.0005 0.0020 ( 61.86%) -0.7865* H 48 s(100.00%) 1.0000 0.0017 312. (0.01995) BD*( 1) C 4 - C 5 ( 49.22%) 0.7016* C 4 s( 26.55%)p 2.77( 73.41%)d 0.00( 0.04%) -0.0001 -0.5151 0.0124 -0.0014 -0.4970 -0.0028 0.4765 0.0172 0.5094 0.0151 0.0117 0.0121 -0.0121 -0.0015 0.0001 ( 50.78%) -0.7126* C 5 s( 26.67%)p 2.75( 73.29%)d 0.00( 0.04%) -0.0002 -0.5164 0.0077 -0.0017 0.5199 0.0110 -0.4690 0.0076 -0.4924 -0.0029 0.0113 0.0123 -0.0114 -0.0008 0.0001 313. (0.02680) BD*( 1) C 4 - P 11 ( 36.10%) 0.6009* C 4 s( 23.27%)p 3.30( 76.68%)d 0.00( 0.05%) 0.0002 0.4820 0.0182 -0.0022 -0.7719 0.0365 0.1309 0.0003 -0.3895 0.0266 -0.0041 0.0159 -0.0021 0.0155 -0.0044 ( 63.90%) -0.7994* P 11 s( 15.70%)p 5.32( 83.48%)d 0.05( 0.82%) -0.0000 0.0005 0.3957 -0.0204 0.0003 0.0001 0.7952 0.0353 -0.0000 -0.0380 0.0047 0.0001 0.4468 -0.0110 -0.0078 0.0713 -0.0080 0.0544 -0.0022 314. (0.02665) BD*( 1) C 4 - H 46 ( 37.94%) 0.6159* C 4 s( 22.67%)p 3.41( 77.26%)d 0.00( 0.07%) -0.0001 0.4761 0.0019 -0.0003 -0.1535 -0.0088 -0.4418 -0.0017 0.7441 0.0094 0.0039 -0.0057 -0.0199 -0.0053 0.0158 ( 62.06%) -0.7878* H 46 s(100.00%) 1.0000 0.0071 315. (0.01731) BD*( 1) C 5 - C 6 ( 49.70%) 0.7050* C 5 s( 27.19%)p 2.68( 72.77%)d 0.00( 0.04%) -0.0001 -0.5214 0.0083 -0.0016 -0.7470 -0.0049 0.1485 0.0220 -0.3834 0.0102 0.0047 -0.0141 0.0025 -0.0127 0.0038 ( 50.30%) -0.7092* C 6 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) -0.0002 -0.5183 0.0073 -0.0014 0.7525 0.0037 -0.1509 0.0193 0.3757 0.0164 0.0065 -0.0132 0.0030 -0.0131 0.0046 316. (0.01621) BD*( 1) C 5 - H 9 ( 38.06%) 0.6169* C 5 s( 22.63%)p 3.42( 77.30%)d 0.00( 0.07%) -0.0001 0.4756 0.0103 -0.0015 0.1404 -0.0050 0.4258 -0.0184 -0.7560 -0.0088 0.0037 -0.0060 -0.0190 -0.0050 0.0158 ( 61.94%) -0.7870* H 9 s(100.00%) 1.0000 0.0036 317. (0.01227) BD*( 1) C 5 - H 10 ( 38.24%) 0.6184* C 5 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) -0.0001 0.4844 0.0024 -0.0012 -0.3886 0.0125 -0.7585 0.0088 -0.1950 -0.0120 0.0175 0.0045 0.0088 -0.0128 -0.0107 ( 61.76%) -0.7859* H 10 s(100.00%) 1.0000 0.0018 318. (0.01055) BD*( 1) C 6 - H 7 ( 38.04%) 0.6168* C 6 s( 23.51%)p 3.25( 76.42%)d 0.00( 0.07%) 0.0001 -0.4849 -0.0021 0.0012 -0.5101 0.0062 0.4616 0.0033 0.5390 -0.0171 0.0140 0.0162 -0.0143 -0.0010 -0.0019 ( 61.96%) -0.7872* H 7 s(100.00%) -1.0000 -0.0015 319. (0.01536) BD*( 1) C 6 - H 8 ( 38.62%) 0.6215* C 6 s( 22.60%)p 3.42( 77.33%)d 0.00( 0.07%) -0.0001 0.4753 0.0089 -0.0013 -0.1298 0.0132 -0.4865 -0.0130 0.7206 -0.0117 0.0037 -0.0061 -0.0205 -0.0064 0.0137 ( 61.38%) -0.7834* H 8 s(100.00%) 1.0000 0.0031 320. (0.02754) BD*( 1) P 11 - C 12 ( 64.12%) 0.8007* P 11 s( 15.96%)p 5.21( 83.23%)d 0.05( 0.81%) -0.0000 0.0004 0.3992 -0.0168 0.0002 -0.0001 -0.4027 -0.0100 -0.0001 -0.7574 -0.0357 0.0001 0.3072 -0.0248 0.0529 -0.0260 -0.0525 -0.0378 -0.0210 ( 35.88%) -0.5990* C 12 s( 23.64%)p 3.23( 76.31%)d 0.00( 0.05%) 0.0002 0.4859 0.0177 -0.0022 0.2868 -0.0146 0.7935 -0.0414 -0.2219 0.0027 0.0128 -0.0052 -0.0103 -0.0120 -0.0093 321. (0.02975) BD*( 1) P 11 - C 29 ( 63.96%) 0.7997* P 11 s( 16.18%)p 5.13( 82.99%)d 0.05( 0.82%) 0.0000 0.0005 0.4017 -0.0219 0.0007 -0.0001 -0.4366 -0.0204 0.0001 0.6345 0.0377 0.0001 0.4845 -0.0124 -0.0494 -0.0427 0.0599 -0.0194 0.0013 ( 36.04%) -0.6003* C 29 s( 23.29%)p 3.29( 76.65%)d 0.00( 0.06%) 0.0002 0.4822 0.0186 -0.0021 0.4215 -0.0164 -0.6521 0.0255 -0.4024 0.0280 -0.0146 -0.0092 0.0141 -0.0063 -0.0042 322. (0.02764) BD*( 1) C 12 - C 13 ( 49.31%) 0.7022* C 12 s( 27.81%)p 2.59( 72.15%)d 0.00( 0.04%) -0.0001 -0.5271 0.0149 -0.0014 0.2047 -0.0052 0.0174 -0.0100 -0.8237 -0.0262 -0.0006 0.0079 0.0039 -0.0007 -0.0180 ( 50.69%) -0.7120* C 13 s( 26.68%)p 2.75( 73.28%)d 0.00( 0.04%) -0.0002 -0.5164 0.0094 -0.0015 -0.2074 -0.0132 -0.0834 -0.0085 0.8262 0.0014 -0.0008 0.0076 0.0032 -0.0008 -0.0181 323. (0.02061) BD*( 1) C 12 - C 17 ( 49.01%) 0.7000* C 12 s( 27.29%)p 2.66( 72.67%)d 0.00( 0.04%) -0.0001 -0.5222 0.0144 -0.0014 0.6525 0.0081 0.2233 -0.0034 0.5004 0.0234 -0.0084 -0.0154 -0.0065 -0.0079 0.0001 ( 50.99%) -0.7141* C 17 s( 26.71%)p 2.74( 73.25%)d 0.00( 0.04%) -0.0002 -0.5167 0.0095 -0.0016 -0.6400 -0.0112 -0.2744 -0.0059 -0.4974 0.0081 -0.0081 -0.0155 -0.0067 -0.0078 -0.0009 324. (0.02015) BD*( 1) C 12 - H 28 ( 37.69%) 0.6139* C 12 s( 21.31%)p 3.69( 78.61%)d 0.00( 0.08%) 0.0001 -0.4617 -0.0046 0.0002 -0.6697 -0.0073 0.5637 0.0016 0.1405 0.0024 0.0226 0.0068 -0.0051 -0.0049 0.0131 ( 62.31%) -0.7894* H 28 s(100.00%) -1.0000 -0.0046 325. (0.01640) BD*( 1) C 13 - C 14 ( 49.66%) 0.7047* C 13 s( 27.01%)p 2.70( 72.95%)d 0.00( 0.04%) -0.0001 -0.5197 0.0065 -0.0016 0.2341 -0.0074 0.7999 0.0011 -0.1853 -0.0231 -0.0093 0.0018 0.0063 0.0137 0.0088 ( 50.34%) -0.7095* C 14 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) -0.0002 -0.5177 0.0066 -0.0015 -0.2377 -0.0085 -0.7984 -0.0097 0.1919 -0.0221 -0.0088 0.0025 0.0083 0.0140 0.0081 326. (0.01286) BD*( 1) C 13 - H 26 ( 38.25%) 0.6185* C 13 s( 23.51%)p 3.25( 76.43%)d 0.00( 0.07%) 0.0001 -0.4848 -0.0029 0.0012 -0.6811 0.0177 -0.2305 -0.0044 -0.4968 -0.0035 -0.0089 -0.0200 -0.0074 -0.0119 0.0002 ( 61.75%) -0.7858* H 26 s(100.00%) -1.0000 -0.0021 327. (0.01706) BD*( 1) C 13 - H 27 ( 38.63%) 0.6215* C 13 s( 22.77%)p 3.39( 77.16%)d 0.00( 0.07%) -0.0001 0.4771 0.0088 -0.0014 -0.6609 0.0128 0.5471 0.0055 0.1874 0.0164 -0.0213 -0.0072 0.0063 0.0045 -0.0113 ( 61.37%) -0.7834* H 27 s(100.00%) 1.0000 0.0029 328. (0.01498) BD*( 1) C 14 - C 15 ( 49.92%) 0.7066* C 14 s( 27.02%)p 2.70( 72.94%)d 0.00( 0.04%) -0.0002 -0.5198 0.0066 -0.0016 0.6446 0.0137 0.2637 0.0170 0.4937 -0.0140 -0.0075 -0.0155 -0.0062 -0.0083 -0.0009 ( 50.08%) -0.7076* C 15 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) -0.0002 -0.5183 0.0066 -0.0016 -0.6423 0.0017 -0.2598 0.0135 -0.5002 -0.0218 -0.0087 -0.0151 -0.0064 -0.0082 0.0007 329. (0.01540) BD*( 1) C 14 - H 24 ( 38.61%) 0.6214* C 14 s( 22.59%)p 3.42( 77.34%)d 0.00( 0.07%) 0.0001 -0.4752 -0.0088 0.0014 -0.6864 0.0045 0.5386 0.0031 0.1078 -0.0215 0.0220 0.0048 -0.0037 -0.0055 0.0123 ( 61.39%) -0.7835* H 24 s(100.00%) -1.0000 -0.0031 330. (0.01071) BD*( 1) C 14 - H 25 ( 38.09%) 0.6172* C 14 s( 23.53%)p 3.25( 76.41%)d 0.00( 0.07%) 0.0001 -0.4850 -0.0017 0.0012 0.2360 -0.0128 0.0418 0.0090 -0.8404 0.0096 -0.0001 0.0115 0.0022 -0.0016 -0.0230 ( 61.91%) -0.7868* H 25 s(100.00%) -1.0000 -0.0016 331. (0.01511) BD*( 1) C 15 - C 16 ( 49.96%) 0.7068* C 15 s( 26.94%)p 2.71( 73.01%)d 0.00( 0.04%) -0.0002 -0.5190 0.0064 -0.0016 -0.1988 0.0132 -0.0675 0.0184 0.8279 0.0119 -0.0009 0.0086 0.0036 -0.0008 -0.0179 ( 50.04%) -0.7074* C 16 s( 26.93%)p 2.71( 73.03%)d 0.00( 0.04%) -0.0002 -0.5189 0.0068 -0.0016 0.2048 0.0179 0.0724 0.0186 -0.8261 -0.0020 -0.0005 0.0074 0.0021 -0.0010 -0.0187 332. (0.01059) BD*( 1) C 15 - H 22 ( 38.09%) 0.6171* C 15 s( 23.56%)p 3.24( 76.37%)d 0.00( 0.07%) -0.0001 0.4854 0.0015 -0.0013 -0.2021 -0.0096 -0.8290 0.0154 0.1877 0.0008 0.0097 -0.0025 -0.0092 -0.0187 -0.0115 ( 61.91%) -0.7868* H 22 s(100.00%) 1.0000 0.0015 333. (0.01539) BD*( 1) C 15 - H 23 ( 38.63%) 0.6215* C 15 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) -0.0001 0.4750 0.0090 -0.0014 -0.7115 -0.0072 0.4889 -0.0202 0.1671 0.0051 -0.0207 -0.0070 0.0048 0.0072 -0.0120 ( 61.37%) -0.7834* H 23 s(100.00%) 1.0000 0.0031 334. (0.01646) BD*( 1) C 16 - C 17 ( 50.18%) 0.7083* C 16 s( 26.93%)p 2.71( 73.03%)d 0.00( 0.04%) 0.0002 0.5189 -0.0066 0.0015 0.2384 -0.0071 0.7962 0.0029 -0.1969 -0.0249 0.0095 -0.0018 -0.0066 -0.0140 -0.0089 ( 49.82%) -0.7059* C 17 s( 26.98%)p 2.71( 72.98%)d 0.00( 0.04%) 0.0001 0.5194 -0.0069 0.0016 -0.2340 -0.0080 -0.7963 -0.0075 0.2010 -0.0225 0.0088 -0.0027 -0.0087 -0.0136 -0.0079 335. (0.01539) BD*( 1) C 16 - H 20 ( 38.62%) 0.6215* C 16 s( 22.56%)p 3.43( 77.37%)d 0.00( 0.07%) 0.0001 -0.4749 -0.0090 0.0013 -0.6591 0.0160 0.5524 0.0078 0.1836 0.0134 0.0216 0.0067 -0.0059 -0.0043 0.0116 ( 61.38%) -0.7834* H 20 s(100.00%) -1.0000 -0.0031 336. (0.01046) BD*( 1) C 16 - H 21 ( 38.05%) 0.6169* C 16 s( 23.53%)p 3.25( 76.41%)d 0.00( 0.07%) -0.0001 0.4850 0.0017 -0.0012 -0.6821 0.0169 -0.2335 -0.0069 -0.4939 0.0019 0.0091 0.0197 0.0072 0.0120 -0.0007 ( 61.95%) -0.7871* H 21 s(100.00%) 1.0000 0.0015 337. (0.01134) BD*( 1) C 17 - H 18 ( 37.64%) 0.6135* C 17 s( 23.57%)p 3.24( 76.36%)d 0.00( 0.07%) -0.0001 0.4855 0.0039 -0.0012 0.2458 -0.0159 0.0326 0.0049 -0.8377 0.0072 -0.0000 -0.0120 -0.0020 0.0018 0.0226 ( 62.36%) -0.7897* H 18 s(100.00%) 1.0000 0.0020 338. (0.01590) BD*( 1) C 17 - H 19 ( 38.55%) 0.6209* C 17 s( 22.71%)p 3.40( 77.22%)d 0.00( 0.07%) -0.0001 0.4765 0.0089 -0.0013 -0.6885 0.0003 0.5373 -0.0000 0.0946 -0.0223 -0.0220 -0.0043 0.0033 0.0057 -0.0124 ( 61.45%) -0.7839* H 19 s(100.00%) 1.0000 0.0027 339. (0.01965) BD*( 1) C 29 - C 30 ( 49.06%) 0.7005* C 29 s( 26.67%)p 2.75( 73.29%)d 0.00( 0.04%) -0.0001 -0.5163 0.0126 -0.0013 -0.2775 -0.0184 -0.7494 -0.0117 0.3062 0.0028 -0.0087 0.0043 0.0114 0.0123 0.0065 ( 50.94%) -0.7137* C 30 s( 26.46%)p 2.78( 73.49%)d 0.00( 0.04%) -0.0002 -0.5144 0.0082 -0.0017 0.2413 -0.0117 0.7646 0.0068 -0.3031 -0.0062 -0.0092 0.0035 0.0111 0.0122 0.0065 340. (0.01914) BD*( 1) C 29 - C 34 ( 49.18%) 0.7013* C 29 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.04%) -0.0001 -0.5185 0.0129 -0.0015 0.8419 0.0164 0.0912 0.0158 0.1135 -0.0045 -0.0023 -0.0049 -0.0008 -0.0170 0.0097 ( 50.82%) -0.7129* C 34 s( 26.59%)p 2.76( 73.37%)d 0.00( 0.04%) -0.0002 -0.5155 0.0090 -0.0017 -0.8489 -0.0061 -0.0487 0.0128 -0.1024 -0.0067 -0.0023 -0.0041 -0.0002 -0.0171 0.0097 341. (0.02581) BD*( 1) C 29 - H 45 ( 37.67%) 0.6137* C 29 s( 23.16%)p 3.32( 76.77%)d 0.00( 0.07%) 0.0001 -0.4812 0.0007 0.0002 -0.1866 -0.0060 0.0512 0.0077 -0.8545 -0.0088 0.0005 -0.0091 0.0023 -0.0011 -0.0246 ( 62.33%) -0.7895* H 45 s(100.00%) -1.0000 -0.0071 342. (0.01696) BD*( 1) C 30 - C 31 ( 49.73%) 0.7052* C 30 s( 27.04%)p 2.70( 72.92%)d 0.00( 0.04%) -0.0001 -0.5200 0.0078 -0.0016 0.4104 -0.0173 -0.6358 -0.0174 -0.3949 0.0018 0.0125 0.0078 -0.0120 0.0050 0.0036 ( 50.27%) -0.7090* C 31 s( 26.87%)p 2.72( 73.09%)d 0.00( 0.04%) -0.0002 -0.5183 0.0069 -0.0014 -0.4015 -0.0220 0.6470 -0.0095 0.3880 0.0076 0.0121 0.0072 -0.0122 0.0073 0.0040 343. (0.01186) BD*( 1) C 30 - H 43 ( 38.01%) 0.6165* C 30 s( 23.93%)p 3.18( 76.00%)d 0.00( 0.07%) 0.0000 -0.4892 -0.0015 0.0011 -0.8609 0.0097 -0.0954 -0.0073 -0.0972 0.0146 -0.0053 -0.0046 -0.0005 -0.0218 0.0121 ( 61.99%) -0.7874* H 43 s(100.00%) -1.0000 -0.0011 344. (0.01629) BD*( 1) C 30 - H 44 ( 38.11%) 0.6173* C 30 s( 22.53%)p 3.44( 77.40%)d 0.00( 0.07%) -0.0001 0.4745 0.0110 -0.0015 -0.1757 0.0203 0.0332 0.0070 -0.8612 -0.0010 -0.0002 0.0090 -0.0014 0.0011 0.0246 ( 61.89%) -0.7867* H 44 s(100.00%) 1.0000 0.0036 345. (0.01494) BD*( 1) C 31 - C 32 ( 49.98%) 0.7069* C 31 s( 27.01%)p 2.70( 72.95%)d 0.00( 0.04%) -0.0002 -0.5197 0.0067 -0.0016 0.8478 0.0094 0.0632 -0.0240 0.0779 -0.0003 -0.0037 -0.0032 -0.0001 -0.0169 0.0098 ( 50.02%) -0.7073* C 32 s( 26.90%)p 2.72( 73.06%)d 0.00( 0.04%) -0.0002 -0.5186 0.0065 -0.0016 -0.8471 -0.0048 -0.0766 -0.0250 -0.0808 -0.0034 -0.0017 -0.0033 -0.0003 -0.0173 0.0098 346. (0.01547) BD*( 1) C 31 - H 41 ( 38.64%) 0.6216* C 31 s( 22.59%)p 3.42( 77.34%)d 0.00( 0.07%) 0.0001 -0.4752 -0.0089 0.0013 -0.2129 -0.0069 -0.0015 -0.0196 -0.8530 0.0062 -0.0001 -0.0107 0.0005 -0.0011 -0.0241 ( 61.36%) -0.7833* H 41 s(100.00%) -1.0000 -0.0031 347. (0.01055) BD*( 1) C 31 - H 42 ( 38.06%) 0.6169* C 31 s( 23.49%)p 3.25( 76.45%)d 0.00( 0.07%) 0.0001 -0.4846 -0.0021 0.0012 -0.2712 -0.0002 -0.7590 0.0066 0.3385 -0.0171 -0.0124 0.0052 0.0149 0.0148 0.0068 ( 61.94%) -0.7870* H 42 s(100.00%) -1.0000 -0.0015 348. (0.01501) BD*( 1) C 32 - C 33 ( 50.10%) 0.7078* C 32 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0067 0.0016 -0.2747 -0.0240 -0.7605 0.0032 0.2768 0.0085 0.0091 -0.0033 -0.0100 -0.0130 -0.0071 ( 49.90%) -0.7064* C 33 s( 27.10%)p 2.69( 72.86%)d 0.00( 0.04%) 0.0002 0.5206 -0.0068 0.0016 0.2642 -0.0202 0.7631 0.0159 -0.2751 0.0021 0.0104 -0.0037 -0.0101 -0.0115 -0.0069 349. (0.01079) BD*( 1) C 32 - H 39 ( 38.12%) 0.6174* C 32 s( 23.60%)p 3.24( 76.34%)d 0.00( 0.07%) 0.0001 -0.4857 -0.0016 0.0013 0.3972 -0.0003 -0.6367 0.0043 -0.4471 0.0179 0.0152 0.0102 -0.0165 0.0073 0.0025 ( 61.88%) -0.7866* H 39 s(100.00%) -1.0000 -0.0015 350. (0.01524) BD*( 1) C 32 - H 40 ( 38.56%) 0.6209* C 32 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) -0.0001 0.4754 0.0092 -0.0014 -0.2192 -0.0107 0.0953 0.0168 -0.8459 0.0097 -0.0013 0.0106 -0.0041 0.0010 0.0238 ( 61.44%) -0.7839* H 40 s(100.00%) 1.0000 0.0031 351. (0.01646) BD*( 1) C 33 - C 34 ( 50.41%) 0.7100* C 33 s( 26.81%)p 2.73( 73.15%)d 0.00( 0.04%) 0.0002 0.5178 -0.0071 0.0015 0.4159 -0.0161 -0.6374 -0.0189 -0.3893 -0.0008 -0.0131 -0.0082 0.0119 -0.0047 -0.0039 ( 49.59%) -0.7042* C 34 s( 27.08%)p 2.69( 72.88%)d 0.00( 0.04%) 0.0001 0.5204 -0.0069 0.0015 -0.3997 -0.0213 0.6474 -0.0112 0.3863 0.0041 -0.0120 -0.0073 0.0118 -0.0066 -0.0039 352. (0.01533) BD*( 1) C 33 - H 37 ( 38.61%) 0.6214* C 33 s( 22.57%)p 3.43( 77.36%)d 0.00( 0.07%) 0.0001 -0.4750 -0.0091 0.0013 -0.1324 0.0216 0.0573 0.0014 -0.8674 0.0011 0.0004 -0.0073 0.0031 -0.0008 -0.0253 ( 61.39%) -0.7835* H 37 s(100.00%) -1.0000 -0.0031 353. (0.01059) BD*( 1) C 33 - H 38 ( 38.07%) 0.6170* C 33 s( 23.47%)p 3.26( 76.46%)d 0.00( 0.07%) -0.0001 0.4844 0.0021 -0.0013 -0.8591 0.0099 -0.0827 0.0012 -0.1391 0.0151 0.0044 0.0068 0.0007 0.0217 -0.0116 ( 61.93%) -0.7870* H 38 s(100.00%) 1.0000 0.0015 354. (0.01693) BD*( 1) C 34 - H 35 ( 38.19%) 0.6180* C 34 s( 22.52%)p 3.44( 77.41%)d 0.00( 0.07%) -0.0001 0.4745 0.0108 -0.0015 -0.1853 -0.0113 0.0169 -0.0145 -0.8597 0.0055 -0.0000 0.0091 -0.0009 0.0007 0.0246 ( 61.81%) -0.7862* H 35 s(100.00%) 1.0000 0.0038 355. (0.01379) BD*( 1) C 34 - H 36 ( 38.32%) 0.6190* C 34 s( 23.78%)p 3.20( 76.15%)d 0.00( 0.07%) 0.0000 -0.4876 -0.0018 0.0011 0.2902 0.0071 0.7595 -0.0092 -0.3164 0.0135 -0.0137 0.0053 0.0140 0.0145 0.0076 ( 61.68%) -0.7854* H 36 s(100.00%) -1.0000 -0.0018 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 55.5 136.4 54.2 134.4 2.0 123.9 318.5 1.9 2. BD ( 1) C 1 - C 6 105.0 241.8 104.9 244.0 2.1 75.4 59.8 2.0 3. BD ( 1) C 1 - H 51 145.8 64.0 145.4 62.4 1.0 -- -- -- 5. BD ( 1) C 2 - C 3 116.1 169.0 115.6 167.6 1.4 63.2 349.8 1.0 8. BD ( 1) C 3 - C 4 104.2 241.5 104.0 239.8 1.7 77.2 65.3 4.0 11. BD ( 1) C 4 - C 5 125.0 317.4 126.7 315.4 2.4 54.8 139.0 1.4 12. BD ( 1) C 4 - P 11 118.1 173.9 115.9 169.9 4.2 62.3 357.7 3.4 13. BD ( 1) C 4 - H 46 31.6 252.2 32.1 249.9 1.3 -- -- -- 14. BD ( 1) C 5 - C 6 64.0 348.7 64.2 347.2 1.3 117.1 170.1 1.7 19. BD ( 1) P 11 - C 12 71.5 245.2 72.5 242.5 2.8 105.3 70.1 5.7 20. BD ( 1) P 11 - C 29 60.5 123.8 -- -- -- 116.6 302.9 2.9 21. BD ( 1) C 12 - C 13 14.7 199.5 13.2 182.1 4.4 163.9 22.6 1.7 22. BD ( 1) C 12 - C 17 125.6 202.5 127.0 198.4 3.5 55.4 23.3 1.2 24. BD ( 1) C 13 - C 14 77.0 253.3 75.9 254.2 1.4 101.4 73.0 1.7 27. BD ( 1) C 14 - C 15 125.7 202.4 123.8 203.1 1.9 52.7 21.0 1.9 28. BD ( 1) C 14 - H 24 96.7 321.8 95.7 321.5 1.0 -- -- -- 30. BD ( 1) C 15 - C 16 165.6 20.0 167.1 14.8 2.0 16.2 202.2 1.9 33. BD ( 1) C 16 - C 17 103.4 73.1 104.9 73.9 1.7 78.0 253.2 1.4 34. BD ( 1) C 16 - H 20 102.3 319.8 103.0 318.9 1.0 -- -- -- 38. BD ( 1) C 29 - C 30 110.2 71.8 110.7 68.8 2.9 69.0 253.4 1.7 39. BD ( 1) C 29 - C 34 96.7 184.0 97.2 187.1 3.2 82.7 2.4 1.6 40. BD ( 1) C 29 - H 45 12.3 345.7 13.1 343.0 1.0 -- -- -- 41. BD ( 1) C 30 - C 31 63.0 122.0 -- -- -- 117.3 303.6 1.5 44. BD ( 1) C 31 - C 32 95.2 184.6 95.2 182.6 2.0 84.4 6.8 2.2 47. BD ( 1) C 32 - C 33 71.4 250.6 70.7 248.5 2.1 108.5 72.6 1.9 49. BD ( 1) C 32 - H 40 163.9 155.9 163.0 154.0 1.1 -- -- -- 50. BD ( 1) C 33 - C 34 116.8 302.8 116.9 301.3 1.3 -- -- -- 78. LP ( 1) P 11 -- -- 172.5 70.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 99. RY*( 1) C 3 0.87 1.69 0.034 1. BD ( 1) C 1 - C 2 /129. RY*( 1) C 6 0.88 1.69 0.035 1. BD ( 1) C 1 - C 2 /303. BD*( 1) C 1 - C 6 0.69 0.97 0.023 1. BD ( 1) C 1 - C 2 /305. BD*( 1) C 1 - H 52 0.58 1.04 0.022 1. BD ( 1) C 1 - C 2 /306. BD*( 1) C 2 - C 3 0.69 0.97 0.023 1. BD ( 1) C 1 - C 2 /308. BD*( 1) C 2 - H 50 0.58 1.04 0.022 1. BD ( 1) C 1 - C 2 /311. BD*( 1) C 3 - H 48 1.56 1.04 0.036 1. BD ( 1) C 1 - C 2 /318. BD*( 1) C 6 - H 7 1.77 1.04 0.038 2. BD ( 1) C 1 - C 6 / 89. RY*( 1) C 2 0.90 1.69 0.035 2. BD ( 1) C 1 - C 6 /119. RY*( 1) C 5 0.85 1.68 0.034 2. BD ( 1) C 1 - C 6 /302. BD*( 1) C 1 - C 2 0.69 0.97 0.023 2. BD ( 1) C 1 - C 6 /305. BD*( 1) C 1 - H 52 0.57 1.04 0.022 2. BD ( 1) C 1 - C 6 /308. BD*( 1) C 2 - H 50 1.78 1.04 0.038 2. BD ( 1) C 1 - C 6 /315. BD*( 1) C 5 - C 6 0.70 0.97 0.023 2. BD ( 1) C 1 - C 6 /317. BD*( 1) C 5 - H 10 1.69 1.04 0.037 2. BD ( 1) C 1 - C 6 /318. BD*( 1) C 6 - H 7 0.57 1.04 0.022 3. BD ( 1) C 1 - H 51 /307. BD*( 1) C 2 - H 49 2.75 0.93 0.045 3. BD ( 1) C 1 - H 51 /319. BD*( 1) C 6 - H 8 2.75 0.93 0.045 4. BD ( 1) C 1 - H 52 / 90. RY*( 2) C 2 0.54 1.54 0.026 4. BD ( 1) C 1 - H 52 /130. RY*( 2) C 6 0.54 1.54 0.026 4. BD ( 1) C 1 - H 52 /306. BD*( 1) C 2 - C 3 3.17 0.87 0.047 4. BD ( 1) C 1 - H 52 /315. BD*( 1) C 5 - C 6 3.09 0.88 0.046 5. BD ( 1) C 2 - C 3 / 79. RY*( 1) C 1 0.88 1.71 0.035 5. BD ( 1) C 2 - C 3 /109. RY*( 1) C 4 0.73 1.73 0.032 5. BD ( 1) C 2 - C 3 /302. BD*( 1) C 1 - C 2 0.68 0.97 0.023 5. BD ( 1) C 2 - C 3 /305. BD*( 1) C 1 - H 52 1.72 1.04 0.038 5. BD ( 1) C 2 - C 3 /308. BD*( 1) C 2 - H 50 0.54 1.04 0.021 5. BD ( 1) C 2 - C 3 /309. BD*( 1) C 3 - C 4 1.05 0.96 0.028 5. BD ( 1) C 2 - C 3 /310. BD*( 1) C 3 - H 47 0.53 1.02 0.021 5. BD ( 1) C 2 - C 3 /311. BD*( 1) C 3 - H 48 0.65 1.04 0.023 5. BD ( 1) C 2 - C 3 /313. BD*( 1) C 4 - P 11 2.68 0.77 0.041 6. BD ( 1) C 2 - H 49 /304. BD*( 1) C 1 - H 51 2.72 0.93 0.045 6. BD ( 1) C 2 - H 49 /310. BD*( 1) C 3 - H 47 2.65 0.93 0.044 7. BD ( 1) C 2 - H 50 / 80. RY*( 2) C 1 0.58 1.56 0.027 7. BD ( 1) C 2 - H 50 /303. BD*( 1) C 1 - C 6 3.06 0.88 0.046 7. BD ( 1) C 2 - H 50 /309. BD*( 1) C 3 - C 4 3.39 0.87 0.048 8. BD ( 1) C 3 - C 4 / 89. RY*( 1) C 2 0.95 1.70 0.036 8. BD ( 1) C 3 - C 4 /119. RY*( 1) C 5 1.08 1.69 0.038 8. BD ( 1) C 3 - C 4 /306. BD*( 1) C 2 - C 3 0.75 0.98 0.024 8. BD ( 1) C 3 - C 4 /308. BD*( 1) C 2 - H 50 1.43 1.05 0.035 8. BD ( 1) C 3 - C 4 /310. BD*( 1) C 3 - H 47 0.53 1.03 0.021 8. BD ( 1) C 3 - C 4 /311. BD*( 1) C 3 - H 48 0.70 1.05 0.024 8. BD ( 1) C 3 - C 4 /312. BD*( 1) C 4 - C 5 0.96 0.96 0.027 8. BD ( 1) C 3 - C 4 /314. BD*( 1) C 4 - H 46 0.63 1.04 0.023 8. BD ( 1) C 3 - C 4 /317. BD*( 1) C 5 - H 10 1.75 1.05 0.038 9. BD ( 1) C 3 - H 47 /307. BD*( 1) C 2 - H 49 2.57 0.93 0.044 9. BD ( 1) C 3 - H 47 /314. BD*( 1) C 4 - H 46 2.30 0.94 0.041 10. BD ( 1) C 3 - H 48 / 90. RY*( 2) C 2 0.59 1.54 0.027 10. BD ( 1) C 3 - H 48 /302. BD*( 1) C 1 - C 2 3.15 0.88 0.047 10. BD ( 1) C 3 - H 48 /312. BD*( 1) C 4 - C 5 2.85 0.86 0.044 11. BD ( 1) C 4 - C 5 / 99. RY*( 1) C 3 1.05 1.69 0.038 11. BD ( 1) C 4 - C 5 /129. RY*( 1) C 6 0.90 1.69 0.035 11. BD ( 1) C 4 - C 5 /309. BD*( 1) C 3 - C 4 0.95 0.96 0.027 11. BD ( 1) C 4 - C 5 /311. BD*( 1) C 3 - H 48 1.80 1.04 0.039 11. BD ( 1) C 4 - C 5 /314. BD*( 1) C 4 - H 46 0.62 1.03 0.023 11. BD ( 1) C 4 - C 5 /315. BD*( 1) C 5 - C 6 0.69 0.97 0.023 11. BD ( 1) C 4 - C 5 /317. BD*( 1) C 5 - H 10 0.59 1.04 0.022 11. BD ( 1) C 4 - C 5 /318. BD*( 1) C 6 - H 7 1.49 1.04 0.035 11. BD ( 1) C 4 - C 5 /321. BD*( 1) P 11 - C 29 0.66 0.78 0.020 12. BD ( 1) C 4 - P 11 /100. RY*( 2) C 3 1.17 1.50 0.038 12. BD ( 1) C 4 - P 11 /120. RY*( 2) C 5 1.35 1.44 0.040 12. BD ( 1) C 4 - P 11 /306. BD*( 1) C 2 - C 3 2.77 0.88 0.044 12. BD ( 1) C 4 - P 11 /315. BD*( 1) C 5 - C 6 3.30 0.88 0.048 12. BD ( 1) C 4 - P 11 /320. BD*( 1) P 11 - C 12 0.92 0.69 0.023 12. BD ( 1) C 4 - P 11 /321. BD*( 1) P 11 - C 29 1.26 0.69 0.026 12. BD ( 1) C 4 - P 11 /323. BD*( 1) C 12 - C 17 1.52 0.87 0.033 12. BD ( 1) C 4 - P 11 /340. BD*( 1) C 29 - C 34 1.14 0.86 0.028 13. BD ( 1) C 4 - H 46 /310. BD*( 1) C 3 - H 47 2.80 0.93 0.046 13. BD ( 1) C 4 - H 46 /316. BD*( 1) C 5 - H 9 2.60 0.94 0.044 13. BD ( 1) C 4 - H 46 /320. BD*( 1) P 11 - C 12 0.54 0.68 0.017 14. BD ( 1) C 5 - C 6 / 79. RY*( 1) C 1 0.89 1.71 0.035 14. BD ( 1) C 5 - C 6 /109. RY*( 1) C 4 0.55 1.73 0.028 14. BD ( 1) C 5 - C 6 /303. BD*( 1) C 1 - C 6 0.68 0.97 0.023 14. BD ( 1) C 5 - C 6 /305. BD*( 1) C 1 - H 52 1.75 1.04 0.038 14. BD ( 1) C 5 - C 6 /312. BD*( 1) C 4 - C 5 0.92 0.95 0.026 14. BD ( 1) C 5 - C 6 /313. BD*( 1) C 4 - P 11 2.28 0.77 0.038 14. BD ( 1) C 5 - C 6 /317. BD*( 1) C 5 - H 10 0.63 1.04 0.023 14. BD ( 1) C 5 - C 6 /318. BD*( 1) C 6 - H 7 0.56 1.04 0.022 15. BD ( 1) C 5 - H 9 /111. RY*( 3) C 4 0.57 1.39 0.025 15. BD ( 1) C 5 - H 9 /314. BD*( 1) C 4 - H 46 2.51 0.93 0.043 15. BD ( 1) C 5 - H 9 /319. BD*( 1) C 6 - H 8 2.67 0.93 0.044 16. BD ( 1) C 5 - H 10 /130. RY*( 2) C 6 0.63 1.54 0.028 16. BD ( 1) C 5 - H 10 /303. BD*( 1) C 1 - C 6 3.08 0.88 0.046 16. BD ( 1) C 5 - H 10 /309. BD*( 1) C 3 - C 4 2.73 0.87 0.043 16. BD ( 1) C 5 - H 10 /324. BD*( 1) C 12 - H 28 0.52 0.93 0.020 17. BD ( 1) C 6 - H 7 / 80. RY*( 2) C 1 0.57 1.56 0.027 17. BD ( 1) C 6 - H 7 /121. RY*( 3) C 5 0.51 1.43 0.024 17. BD ( 1) C 6 - H 7 /302. BD*( 1) C 1 - C 2 3.06 0.88 0.046 17. BD ( 1) C 6 - H 7 /312. BD*( 1) C 4 - C 5 3.40 0.86 0.048 18. BD ( 1) C 6 - H 8 /304. BD*( 1) C 1 - H 51 2.70 0.93 0.045 18. BD ( 1) C 6 - H 8 /316. BD*( 1) C 5 - H 9 2.66 0.94 0.045 19. BD ( 1) P 11 - C 12 /110. RY*( 2) C 4 0.51 1.77 0.027 19. BD ( 1) P 11 - C 12 /164. RY*( 2) C 13 0.94 1.48 0.034 19. BD ( 1) P 11 - C 12 /204. RY*( 2) C 17 1.08 1.44 0.036 19. BD ( 1) P 11 - C 12 /309. BD*( 1) C 3 - C 4 1.51 0.88 0.033 19. BD ( 1) P 11 - C 12 /313. BD*( 1) C 4 - P 11 0.93 0.69 0.023 19. BD ( 1) P 11 - C 12 /321. BD*( 1) P 11 - C 29 1.14 0.69 0.025 19. BD ( 1) P 11 - C 12 /322. BD*( 1) C 12 - C 13 0.70 0.87 0.022 19. BD ( 1) P 11 - C 12 /325. BD*( 1) C 13 - C 14 2.38 0.88 0.041 19. BD ( 1) P 11 - C 12 /334. BD*( 1) C 16 - C 17 2.94 0.89 0.046 19. BD ( 1) P 11 - C 12 /339. BD*( 1) C 29 - C 30 1.09 0.86 0.028 20. BD ( 1) P 11 - C 29 /235. RY*( 2) C 30 1.44 1.44 0.041 20. BD ( 1) P 11 - C 29 /275. RY*( 2) C 34 1.18 1.48 0.038 20. BD ( 1) P 11 - C 29 /312. BD*( 1) C 4 - C 5 1.01 0.87 0.027 20. BD ( 1) P 11 - C 29 /313. BD*( 1) C 4 - P 11 1.27 0.69 0.026 20. BD ( 1) P 11 - C 29 /320. BD*( 1) P 11 - C 12 1.42 0.69 0.028 20. BD ( 1) P 11 - C 29 /324. BD*( 1) C 12 - H 28 0.71 0.94 0.023 20. BD ( 1) P 11 - C 29 /341. BD*( 1) C 29 - H 45 0.61 0.95 0.021 20. BD ( 1) P 11 - C 29 /342. BD*( 1) C 30 - C 31 3.20 0.89 0.048 20. BD ( 1) P 11 - C 29 /351. BD*( 1) C 33 - C 34 2.98 0.89 0.046 21. BD ( 1) C 12 - C 13 /173. RY*( 1) C 14 0.93 1.70 0.036 21. BD ( 1) C 12 - C 13 /203. RY*( 1) C 17 1.00 1.67 0.036 21. BD ( 1) C 12 - C 13 /323. BD*( 1) C 12 - C 17 0.88 0.96 0.026 21. BD ( 1) C 12 - C 13 /324. BD*( 1) C 12 - H 28 0.73 1.03 0.024 21. BD ( 1) C 12 - C 13 /325. BD*( 1) C 13 - C 14 0.73 0.97 0.024 21. BD ( 1) C 12 - C 13 /326. BD*( 1) C 13 - H 26 0.64 1.05 0.023 21. BD ( 1) C 12 - C 13 /327. BD*( 1) C 13 - H 27 0.60 1.04 0.022 21. BD ( 1) C 12 - C 13 /330. BD*( 1) C 14 - H 25 1.45 1.05 0.035 21. BD ( 1) C 12 - C 13 /337. BD*( 1) C 17 - H 18 1.53 1.05 0.036 22. BD ( 1) C 12 - C 17 /163. RY*( 1) C 13 1.02 1.66 0.037 22. BD ( 1) C 12 - C 17 /193. RY*( 1) C 16 0.89 1.69 0.035 22. BD ( 1) C 12 - C 17 /322. BD*( 1) C 12 - C 13 0.86 0.96 0.026 22. BD ( 1) C 12 - C 17 /324. BD*( 1) C 12 - H 28 0.74 1.02 0.025 22. BD ( 1) C 12 - C 17 /326. BD*( 1) C 13 - H 26 1.73 1.04 0.038 22. BD ( 1) C 12 - C 17 /334. BD*( 1) C 16 - C 17 0.68 0.97 0.023 22. BD ( 1) C 12 - C 17 /336. BD*( 1) C 16 - H 21 1.51 1.04 0.035 22. BD ( 1) C 12 - C 17 /337. BD*( 1) C 17 - H 18 0.59 1.05 0.022 22. BD ( 1) C 12 - C 17 /338. BD*( 1) C 17 - H 19 0.56 1.04 0.022 23. BD ( 1) C 12 - H 28 /313. BD*( 1) C 4 - P 11 0.58 0.68 0.018 23. BD ( 1) C 12 - H 28 /321. BD*( 1) P 11 - C 29 1.39 0.68 0.027 23. BD ( 1) C 12 - H 28 /327. BD*( 1) C 13 - H 27 2.95 0.94 0.047 23. BD ( 1) C 12 - H 28 /338. BD*( 1) C 17 - H 19 2.93 0.94 0.047 24. BD ( 1) C 13 - C 14 /153. RY*( 1) C 12 0.73 1.73 0.032 24. BD ( 1) C 13 - C 14 /183. RY*( 1) C 15 0.88 1.70 0.035 24. BD ( 1) C 13 - C 14 /320. BD*( 1) P 11 - C 12 2.90 0.78 0.042 24. BD ( 1) C 13 - C 14 /322. BD*( 1) C 12 - C 13 1.01 0.95 0.028 24. BD ( 1) C 13 - C 14 /326. BD*( 1) C 13 - H 26 0.62 1.04 0.023 24. BD ( 1) C 13 - C 14 /327. BD*( 1) C 13 - H 27 0.53 1.03 0.021 24. BD ( 1) C 13 - C 14 /328. BD*( 1) C 14 - C 15 0.66 0.97 0.023 24. BD ( 1) C 13 - C 14 /330. BD*( 1) C 14 - H 25 0.54 1.04 0.021 24. BD ( 1) C 13 - C 14 /332. BD*( 1) C 15 - H 22 1.71 1.04 0.038 25. BD ( 1) C 13 - H 26 /174. RY*( 2) C 14 0.64 1.54 0.028 25. BD ( 1) C 13 - H 26 /314. BD*( 1) C 4 - H 46 0.65 0.94 0.022 25. BD ( 1) C 13 - H 26 /323. BD*( 1) C 12 - C 17 2.91 0.87 0.045 25. BD ( 1) C 13 - H 26 /328. BD*( 1) C 14 - C 15 3.07 0.88 0.046 26. BD ( 1) C 13 - H 27 /324. BD*( 1) C 12 - H 28 2.30 0.93 0.041 26. BD ( 1) C 13 - H 27 /329. BD*( 1) C 14 - H 24 2.62 0.93 0.044 26. BD ( 1) C 13 - H 27 /355. BD*( 1) C 34 - H 36 0.70 0.96 0.023 27. BD ( 1) C 14 - C 15 /163. RY*( 1) C 13 0.78 1.66 0.032 27. BD ( 1) C 14 - C 15 /193. RY*( 1) C 16 0.90 1.69 0.035 27. BD ( 1) C 14 - C 15 /325. BD*( 1) C 13 - C 14 0.67 0.97 0.023 27. BD ( 1) C 14 - C 15 /326. BD*( 1) C 13 - H 26 1.66 1.04 0.037 27. BD ( 1) C 14 - C 15 /330. BD*( 1) C 14 - H 25 0.58 1.04 0.022 27. BD ( 1) C 14 - C 15 /331. BD*( 1) C 15 - C 16 0.68 0.97 0.023 27. BD ( 1) C 14 - C 15 /332. BD*( 1) C 15 - H 22 0.57 1.04 0.022 27. BD ( 1) C 14 - C 15 /336. BD*( 1) C 16 - H 21 1.74 1.04 0.038 28. BD ( 1) C 14 - H 24 /327. BD*( 1) C 13 - H 27 2.59 0.94 0.044 28. BD ( 1) C 14 - H 24 /333. BD*( 1) C 15 - H 23 2.71 0.93 0.045 29. BD ( 1) C 14 - H 25 /165. RY*( 3) C 13 0.55 1.43 0.025 29. BD ( 1) C 14 - H 25 /184. RY*( 2) C 15 0.58 1.57 0.027 29. BD ( 1) C 14 - H 25 /322. BD*( 1) C 12 - C 13 3.32 0.86 0.048 29. BD ( 1) C 14 - H 25 /331. BD*( 1) C 15 - C 16 3.07 0.88 0.046 30. BD ( 1) C 15 - C 16 /173. RY*( 1) C 14 0.90 1.69 0.035 30. BD ( 1) C 15 - C 16 /203. RY*( 1) C 17 0.75 1.66 0.031 30. BD ( 1) C 15 - C 16 /328. BD*( 1) C 14 - C 15 0.68 0.97 0.023 30. BD ( 1) C 15 - C 16 /330. BD*( 1) C 14 - H 25 1.76 1.04 0.038 30. BD ( 1) C 15 - C 16 /332. BD*( 1) C 15 - H 22 0.58 1.04 0.022 30. BD ( 1) C 15 - C 16 /334. BD*( 1) C 16 - C 17 0.67 0.97 0.023 30. BD ( 1) C 15 - C 16 /336. BD*( 1) C 16 - H 21 0.57 1.04 0.022 30. BD ( 1) C 15 - C 16 /337. BD*( 1) C 17 - H 18 1.65 1.05 0.037 31. BD ( 1) C 15 - H 22 /174. RY*( 2) C 14 0.52 1.54 0.025 31. BD ( 1) C 15 - H 22 /194. RY*( 2) C 16 0.56 1.55 0.026 31. BD ( 1) C 15 - H 22 /325. BD*( 1) C 13 - C 14 3.14 0.87 0.047 31. BD ( 1) C 15 - H 22 /334. BD*( 1) C 16 - C 17 3.12 0.88 0.047 32. BD ( 1) C 15 - H 23 /329. BD*( 1) C 14 - H 24 2.74 0.93 0.045 32. BD ( 1) C 15 - H 23 /335. BD*( 1) C 16 - H 20 2.72 0.93 0.045 33. BD ( 1) C 16 - C 17 /153. RY*( 1) C 12 0.60 1.73 0.029 33. BD ( 1) C 16 - C 17 /183. RY*( 1) C 15 0.88 1.70 0.035 33. BD ( 1) C 16 - C 17 /320. BD*( 1) P 11 - C 12 2.50 0.77 0.039 33. BD ( 1) C 16 - C 17 /323. BD*( 1) C 12 - C 17 0.93 0.95 0.027 33. BD ( 1) C 16 - C 17 /331. BD*( 1) C 15 - C 16 0.68 0.97 0.023 33. BD ( 1) C 16 - C 17 /332. BD*( 1) C 15 - H 22 1.72 1.04 0.038 33. BD ( 1) C 16 - C 17 /336. BD*( 1) C 16 - H 21 0.56 1.04 0.022 33. BD ( 1) C 16 - C 17 /337. BD*( 1) C 17 - H 18 0.56 1.05 0.022 34. BD ( 1) C 16 - H 20 /333. BD*( 1) C 15 - H 23 2.74 0.93 0.045 34. BD ( 1) C 16 - H 20 /338. BD*( 1) C 17 - H 19 2.63 0.94 0.044 35. BD ( 1) C 16 - H 21 /184. RY*( 2) C 15 0.56 1.57 0.027 35. BD ( 1) C 16 - H 21 /323. BD*( 1) C 12 - C 17 3.31 0.86 0.048 35. BD ( 1) C 16 - H 21 /328. BD*( 1) C 14 - C 15 3.10 0.87 0.047 36. BD ( 1) C 17 - H 18 /194. RY*( 2) C 16 0.59 1.55 0.027 36. BD ( 1) C 17 - H 18 /322. BD*( 1) C 12 - C 13 3.02 0.86 0.046 36. BD ( 1) C 17 - H 18 /331. BD*( 1) C 15 - C 16 3.12 0.87 0.047 37. BD ( 1) C 17 - H 19 /155. RY*( 3) C 12 0.54 1.31 0.024 37. BD ( 1) C 17 - H 19 /324. BD*( 1) C 12 - H 28 2.25 0.92 0.041 37. BD ( 1) C 17 - H 19 /335. BD*( 1) C 16 - H 20 2.64 0.93 0.044 38. BD ( 1) C 29 - C 30 /244. RY*( 1) C 31 0.91 1.69 0.035 38. BD ( 1) C 29 - C 30 /274. RY*( 1) C 34 1.05 1.70 0.038 38. BD ( 1) C 29 - C 30 /320. BD*( 1) P 11 - C 12 0.68 0.78 0.021 38. BD ( 1) C 29 - C 30 /340. BD*( 1) C 29 - C 34 0.92 0.95 0.026 38. BD ( 1) C 29 - C 30 /341. BD*( 1) C 29 - H 45 0.59 1.03 0.022 38. BD ( 1) C 29 - C 30 /342. BD*( 1) C 30 - C 31 0.67 0.97 0.023 38. BD ( 1) C 29 - C 30 /343. BD*( 1) C 30 - H 43 0.68 1.06 0.024 38. BD ( 1) C 29 - C 30 /347. BD*( 1) C 31 - H 42 1.47 1.04 0.035 38. BD ( 1) C 29 - C 30 /355. BD*( 1) C 34 - H 36 1.91 1.05 0.040 39. BD ( 1) C 29 - C 34 /234. RY*( 1) C 30 1.06 1.72 0.038 39. BD ( 1) C 29 - C 34 /264. RY*( 1) C 33 0.92 1.69 0.035 39. BD ( 1) C 29 - C 34 /313. BD*( 1) C 4 - P 11 0.52 0.77 0.018 39. BD ( 1) C 29 - C 34 /339. BD*( 1) C 29 - C 30 0.95 0.95 0.027 39. BD ( 1) C 29 - C 34 /341. BD*( 1) C 29 - H 45 0.58 1.03 0.022 39. BD ( 1) C 29 - C 34 /343. BD*( 1) C 30 - H 43 1.87 1.06 0.040 39. BD ( 1) C 29 - C 34 /351. BD*( 1) C 33 - C 34 0.70 0.97 0.023 39. BD ( 1) C 29 - C 34 /353. BD*( 1) C 33 - H 38 1.44 1.04 0.035 39. BD ( 1) C 29 - C 34 /355. BD*( 1) C 34 - H 36 0.76 1.06 0.025 40. BD ( 1) C 29 - H 45 /344. BD*( 1) C 30 - H 44 2.44 0.94 0.043 40. BD ( 1) C 29 - H 45 /354. BD*( 1) C 34 - H 35 2.56 0.94 0.044 41. BD ( 1) C 30 - C 31 /224. RY*( 1) C 29 0.64 1.72 0.030 41. BD ( 1) C 30 - C 31 /254. RY*( 1) C 32 0.86 1.71 0.034 41. BD ( 1) C 30 - C 31 /321. BD*( 1) P 11 - C 29 2.31 0.78 0.038 41. BD ( 1) C 30 - C 31 /339. BD*( 1) C 29 - C 30 0.91 0.95 0.026 41. BD ( 1) C 30 - C 31 /343. BD*( 1) C 30 - H 43 0.66 1.06 0.024 41. BD ( 1) C 30 - C 31 /345. BD*( 1) C 31 - C 32 0.69 0.97 0.023 41. BD ( 1) C 30 - C 31 /347. BD*( 1) C 31 - H 42 0.55 1.04 0.021 41. BD ( 1) C 30 - C 31 /349. BD*( 1) C 32 - H 39 1.77 1.04 0.038 42. BD ( 1) C 30 - H 43 /245. RY*( 2) C 31 0.65 1.53 0.028 42. BD ( 1) C 30 - H 43 /340. BD*( 1) C 29 - C 34 2.47 0.86 0.041 42. BD ( 1) C 30 - H 43 /345. BD*( 1) C 31 - C 32 3.11 0.88 0.047 43. BD ( 1) C 30 - H 44 /226. RY*( 3) C 29 0.55 1.41 0.025 43. BD ( 1) C 30 - H 44 /341. BD*( 1) C 29 - H 45 2.60 0.93 0.044 43. BD ( 1) C 30 - H 44 /346. BD*( 1) C 31 - H 41 2.69 0.93 0.045 44. BD ( 1) C 31 - C 32 /234. RY*( 1) C 30 0.96 1.72 0.036 44. BD ( 1) C 31 - C 32 /264. RY*( 1) C 33 0.88 1.69 0.035 44. BD ( 1) C 31 - C 32 /342. BD*( 1) C 30 - C 31 0.70 0.97 0.023 44. BD ( 1) C 31 - C 32 /343. BD*( 1) C 30 - H 43 1.61 1.06 0.037 44. BD ( 1) C 31 - C 32 /347. BD*( 1) C 31 - H 42 0.57 1.04 0.022 44. BD ( 1) C 31 - C 32 /348. BD*( 1) C 32 - C 33 0.70 0.97 0.023 44. BD ( 1) C 31 - C 32 /349. BD*( 1) C 32 - H 39 0.58 1.04 0.022 44. BD ( 1) C 31 - C 32 /353. BD*( 1) C 33 - H 38 1.80 1.04 0.039 45. BD ( 1) C 31 - H 41 /344. BD*( 1) C 30 - H 44 2.67 0.93 0.045 45. BD ( 1) C 31 - H 41 /350. BD*( 1) C 32 - H 40 2.70 0.93 0.045 46. BD ( 1) C 31 - H 42 /255. RY*( 2) C 32 0.58 1.56 0.027 46. BD ( 1) C 31 - H 42 /339. BD*( 1) C 29 - C 30 3.47 0.85 0.049 46. BD ( 1) C 31 - H 42 /348. BD*( 1) C 32 - C 33 3.05 0.88 0.046 47. BD ( 1) C 32 - C 33 /244. RY*( 1) C 31 0.88 1.69 0.035 47. BD ( 1) C 32 - C 33 /274. RY*( 1) C 34 0.92 1.70 0.035 47. BD ( 1) C 32 - C 33 /345. BD*( 1) C 31 - C 32 0.70 0.97 0.023 47. BD ( 1) C 32 - C 33 /347. BD*( 1) C 31 - H 42 1.79 1.04 0.039 47. BD ( 1) C 32 - C 33 /349. BD*( 1) C 32 - H 39 0.57 1.04 0.022 47. BD ( 1) C 32 - C 33 /351. BD*( 1) C 33 - C 34 0.69 0.97 0.023 47. BD ( 1) C 32 - C 33 /353. BD*( 1) C 33 - H 38 0.58 1.04 0.022 47. BD ( 1) C 32 - C 33 /355. BD*( 1) C 34 - H 36 1.55 1.05 0.036 48. BD ( 1) C 32 - H 39 /245. RY*( 2) C 31 0.51 1.53 0.025 48. BD ( 1) C 32 - H 39 /265. RY*( 2) C 33 0.51 1.53 0.025 48. BD ( 1) C 32 - H 39 /342. BD*( 1) C 30 - C 31 3.08 0.88 0.046 48. BD ( 1) C 32 - H 39 /351. BD*( 1) C 33 - C 34 3.16 0.87 0.047 49. BD ( 1) C 32 - H 40 /346. BD*( 1) C 31 - H 41 2.77 0.93 0.045 49. BD ( 1) C 32 - H 40 /352. BD*( 1) C 33 - H 37 2.76 0.93 0.045 50. BD ( 1) C 33 - C 34 /224. RY*( 1) C 29 0.72 1.73 0.032 50. BD ( 1) C 33 - C 34 /254. RY*( 1) C 32 0.85 1.71 0.034 50. BD ( 1) C 33 - C 34 /321. BD*( 1) P 11 - C 29 2.43 0.78 0.039 50. BD ( 1) C 33 - C 34 /340. BD*( 1) C 29 - C 34 1.00 0.95 0.027 50. BD ( 1) C 33 - C 34 /348. BD*( 1) C 32 - C 33 0.68 0.97 0.023 50. BD ( 1) C 33 - C 34 /349. BD*( 1) C 32 - H 39 1.73 1.04 0.038 50. BD ( 1) C 33 - C 34 /353. BD*( 1) C 33 - H 38 0.54 1.04 0.021 50. BD ( 1) C 33 - C 34 /354. BD*( 1) C 34 - H 35 0.51 1.03 0.020 50. BD ( 1) C 33 - C 34 /355. BD*( 1) C 34 - H 36 0.70 1.05 0.024 51. BD ( 1) C 33 - H 37 /350. BD*( 1) C 32 - H 40 2.71 0.93 0.045 51. BD ( 1) C 33 - H 37 /354. BD*( 1) C 34 - H 35 2.69 0.93 0.045 52. BD ( 1) C 33 - H 38 /255. RY*( 2) C 32 0.59 1.56 0.027 52. BD ( 1) C 33 - H 38 /340. BD*( 1) C 29 - C 34 3.45 0.86 0.049 52. BD ( 1) C 33 - H 38 /345. BD*( 1) C 31 - C 32 3.03 0.88 0.046 53. BD ( 1) C 34 - H 35 /341. BD*( 1) C 29 - H 45 2.45 0.93 0.043 53. BD ( 1) C 34 - H 35 /352. BD*( 1) C 33 - H 37 2.61 0.93 0.044 54. BD ( 1) C 34 - H 36 /265. RY*( 2) C 33 0.65 1.53 0.028 54. BD ( 1) C 34 - H 36 /327. BD*( 1) C 13 - H 27 0.63 0.95 0.022 54. BD ( 1) C 34 - H 36 /339. BD*( 1) C 29 - C 30 2.50 0.86 0.041 54. BD ( 1) C 34 - H 36 /348. BD*( 1) C 32 - C 33 3.15 0.88 0.047 55. CR ( 1) C 1 / 91. RY*( 3) C 2 0.76 10.80 0.081 55. CR ( 1) C 1 /131. RY*( 3) C 6 0.74 10.79 0.080 56. CR ( 1) C 2 / 81. RY*( 3) C 1 0.87 10.79 0.087 56. CR ( 1) C 2 /100. RY*( 2) C 3 0.68 11.05 0.078 57. CR ( 1) C 3 / 91. RY*( 3) C 2 0.94 10.79 0.090 57. CR ( 1) C 3 /111. RY*( 3) C 4 1.01 10.95 0.094 57. CR ( 1) C 3 /313. BD*( 1) C 4 - P 11 0.50 10.24 0.064 58. CR ( 1) C 4 /101. RY*( 3) C 3 0.99 10.93 0.093 58. CR ( 1) C 4 /121. RY*( 3) C 5 0.79 11.01 0.083 59. CR ( 1) C 5 /111. RY*( 3) C 4 0.95 10.95 0.091 59. CR ( 1) C 5 /131. RY*( 3) C 6 0.97 10.79 0.091 60. CR ( 1) C 6 / 81. RY*( 3) C 1 0.85 10.79 0.085 60. CR ( 1) C 6 /120. RY*( 2) C 5 0.67 11.00 0.077 62. CR ( 2) P 11 /109. RY*( 1) C 4 0.61 8.41 0.064 62. CR ( 2) P 11 /153. RY*( 1) C 12 0.60 8.42 0.064 62. CR ( 2) P 11 /224. RY*( 1) C 29 0.61 8.41 0.064 66. CR ( 1) C 12 /165. RY*( 3) C 13 0.87 11.00 0.087 66. CR ( 1) C 12 /205. RY*( 3) C 17 0.87 10.98 0.087 67. CR ( 1) C 13 /155. RY*( 3) C 12 1.32 10.88 0.107 67. CR ( 1) C 13 /175. RY*( 3) C 14 0.94 10.79 0.090 67. CR ( 1) C 13 /320. BD*( 1) P 11 - C 12 0.55 10.24 0.067 68. CR ( 1) C 14 /164. RY*( 2) C 13 0.56 11.03 0.070 68. CR ( 1) C 14 /166. RY*( 4) C 13 0.60 11.49 0.074 68. CR ( 1) C 14 /185. RY*( 3) C 15 0.87 10.80 0.087 69. CR ( 1) C 15 /175. RY*( 3) C 14 0.75 10.80 0.080 69. CR ( 1) C 15 /195. RY*( 3) C 16 0.84 10.79 0.085 70. CR ( 1) C 16 /185. RY*( 3) C 15 0.84 10.79 0.085 70. CR ( 1) C 16 /204. RY*( 2) C 17 0.66 10.99 0.076 71. CR ( 1) C 17 /155. RY*( 3) C 12 0.90 10.87 0.088 71. CR ( 1) C 17 /195. RY*( 3) C 16 0.88 10.79 0.087 72. CR ( 1) C 29 /236. RY*( 3) C 30 0.82 10.99 0.085 72. CR ( 1) C 29 /276. RY*( 3) C 34 0.93 10.97 0.090 73. CR ( 1) C 30 /226. RY*( 3) C 29 0.98 10.97 0.093 73. CR ( 1) C 30 /246. RY*( 3) C 31 0.99 10.80 0.092 74. CR ( 1) C 31 /235. RY*( 2) C 30 0.69 10.99 0.078 74. CR ( 1) C 31 /256. RY*( 3) C 32 0.86 10.79 0.086 75. CR ( 1) C 32 /246. RY*( 3) C 31 0.68 10.80 0.076 75. CR ( 1) C 32 /266. RY*( 3) C 33 0.66 10.80 0.075 76. CR ( 1) C 33 /256. RY*( 3) C 32 0.87 10.79 0.086 76. CR ( 1) C 33 /275. RY*( 2) C 34 0.65 11.03 0.075 77. CR ( 1) C 34 /226. RY*( 3) C 29 0.79 10.97 0.083 77. CR ( 1) C 34 /227. RY*( 4) C 29 0.53 11.46 0.070 77. CR ( 1) C 34 /266. RY*( 3) C 33 1.01 10.80 0.093 78. LP ( 1) P 11 /314. BD*( 1) C 4 - H 46 2.22 0.82 0.038 78. LP ( 1) P 11 /322. BD*( 1) C 12 - C 13 3.67 0.75 0.047 78. LP ( 1) P 11 /341. BD*( 1) C 29 - H 45 2.78 0.82 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C18H33P) 1. BD ( 1) C 1 - C 2 1.98546 -0.57391 318(v),311(v),129(v),99(v) 306(g),303(g),308(g),305(g) 2. BD ( 1) C 1 - C 6 1.98513 -0.57265 308(v),317(v),89(v),119(v) 315(g),302(g),305(g),318(g) 3. BD ( 1) C 1 - H 51 1.98159 -0.47547 307(v),319(v) 4. BD ( 1) C 1 - H 52 1.98228 -0.47824 306(v),315(v),130(v),90(v) 5. BD ( 1) C 2 - C 3 1.98195 -0.57225 313(v),305(v),309(g),79(v) 109(v),302(g),311(g),308(g) 310(g) 6. BD ( 1) C 2 - H 49 1.98178 -0.47669 304(v),310(v) 7. BD ( 1) C 2 - H 50 1.98178 -0.47859 309(v),303(v),80(v) 8. BD ( 1) C 3 - C 4 1.98184 -0.58035 317(v),308(v),119(v),312(g) 89(v),306(g),311(g),314(g) 310(g) 9. BD ( 1) C 3 - H 47 1.98145 -0.47853 307(v),314(v) 10. BD ( 1) C 3 - H 48 1.98222 -0.48190 302(v),312(v),90(v) 11. BD ( 1) C 4 - C 5 1.98030 -0.57355 311(v),318(v),99(v),309(g) 129(v),315(g),321(v),314(g) 317(g) 12. BD ( 1) C 4 - P 11 1.96168 -0.48346 315(v),306(v),323(v),120(v) 321(g),100(v),340(v),320(g) 13. BD ( 1) C 4 - H 46 1.97706 -0.48040 310(v),316(v),320(v) 14. BD ( 1) C 5 - C 6 1.98288 -0.57287 313(v),305(v),312(g),79(v) 303(g),317(g),318(g),109(v) 15. BD ( 1) C 5 - H 9 1.98160 -0.47360 319(v),314(v),111(v) 16. BD ( 1) C 5 - H 10 1.98121 -0.47986 303(v),309(v),130(v),324(r) 17. BD ( 1) C 6 - H 7 1.98173 -0.47771 312(v),302(v),80(v),121(v) 18. BD ( 1) C 6 - H 8 1.98193 -0.47604 304(v),316(v) 19. BD ( 1) P 11 - C 12 1.96263 -0.48794 334(v),325(v),309(v),321(g) 339(v),204(v),164(v),313(g) 322(g),110(v) 20. BD ( 1) P 11 - C 29 1.96392 -0.48995 342(v),351(v),235(v),320(g) 313(g),275(v),312(v),324(v) 341(g) 21. BD ( 1) C 12 - C 13 1.98379 -0.57918 337(v),330(v),203(v),173(v) 323(g),325(g),324(g),326(g) 327(g) 22. BD ( 1) C 12 - C 17 1.98159 -0.57478 326(v),336(v),163(v),193(v) 322(g),324(g),334(g),337(g) 338(g) 23. BD ( 1) C 12 - H 28 1.96995 -0.47655 327(v),338(v),321(v),313(v) 24. BD ( 1) C 13 - C 14 1.98139 -0.57147 320(v),332(v),322(g),183(v) 153(v),328(g),326(g),330(g) 327(g) 25. BD ( 1) C 13 - H 26 1.98162 -0.48136 328(v),323(v),314(r),174(v) 26. BD ( 1) C 13 - H 27 1.98078 -0.48017 329(v),324(v),355(r) 27. BD ( 1) C 14 - C 15 1.98537 -0.57301 336(v),326(v),193(v),163(v) 331(g),325(g),330(g),332(g) 28. BD ( 1) C 14 - H 24 1.98198 -0.47666 333(v),327(v) 29. BD ( 1) C 14 - H 25 1.98203 -0.47886 322(v),331(v),184(v),165(v) 30. BD ( 1) C 15 - C 16 1.98545 -0.57201 330(v),337(v),173(v),203(v) 328(g),334(g),332(g),336(g) 31. BD ( 1) C 15 - H 22 1.98220 -0.47798 325(v),334(v),194(v),174(v) 32. BD ( 1) C 15 - H 23 1.98164 -0.47565 329(v),335(v) 33. BD ( 1) C 16 - C 17 1.98294 -0.57017 320(v),332(v),323(g),183(v) 331(g),153(v),336(g),337(g) 34. BD ( 1) C 16 - H 20 1.98184 -0.47461 333(v),338(v) 35. BD ( 1) C 16 - H 21 1.98194 -0.47685 323(v),328(v),184(v) 36. BD ( 1) C 17 - H 18 1.98196 -0.47395 331(v),322(v),194(v) 37. BD ( 1) C 17 - H 19 1.98130 -0.47594 335(v),324(v),155(v) 38. BD ( 1) C 29 - C 30 1.98030 -0.57127 355(v),347(v),274(v),340(g) 244(v),343(g),320(v),342(g) 341(g) 39. BD ( 1) C 29 - C 34 1.98071 -0.57492 343(v),353(v),234(v),339(g) 264(v),355(g),351(g),341(g) 313(v) 40. BD ( 1) C 29 - H 45 1.97947 -0.48239 354(v),344(v) 41. BD ( 1) C 30 - C 31 1.98307 -0.57088 321(v),349(v),339(g),254(v) 345(g),343(g),224(v),347(g) 42. BD ( 1) C 30 - H 43 1.98208 -0.48024 345(v),340(v),245(v) 43. BD ( 1) C 30 - H 44 1.98130 -0.47184 346(v),341(v),226(v) 44. BD ( 1) C 31 - C 32 1.98543 -0.57230 353(v),343(v),234(v),264(v) 348(g),342(g),349(g),347(g) 45. BD ( 1) C 31 - H 41 1.98184 -0.47500 350(v),344(v) 46. BD ( 1) C 31 - H 42 1.98156 -0.47665 339(v),348(v),255(v) 47. BD ( 1) C 32 - C 33 1.98547 -0.57311 347(v),355(v),274(v),244(v) 345(g),351(g),353(g),349(g) 48. BD ( 1) C 32 - H 39 1.98249 -0.47744 351(v),342(v),245(v),265(v) 49. BD ( 1) C 32 - H 40 1.98152 -0.47436 346(v),352(v) 50. BD ( 1) C 33 - C 34 1.98256 -0.57201 321(v),349(v),340(g),254(v) 224(v),355(g),348(g),353(g) 354(g) 51. BD ( 1) C 33 - H 37 1.98174 -0.47585 350(v),354(v) 52. BD ( 1) C 33 - H 38 1.98165 -0.47785 340(v),345(v),255(v) 53. BD ( 1) C 34 - H 35 1.98148 -0.47598 352(v),341(v) 54. BD ( 1) C 34 - H 36 1.98158 -0.48363 348(v),339(v),265(v),327(r) 55. CR ( 1) C 1 1.99933 -10.03860 91(v),131(v) 56. CR ( 1) C 2 1.99933 -10.04018 81(v),100(v) 57. CR ( 1) C 3 1.99929 -10.03815 111(v),91(v),313(v) 58. CR ( 1) C 4 1.99922 -10.05056 101(v),121(v) 59. CR ( 1) C 5 1.99930 -10.03680 131(v),111(v) 60. CR ( 1) C 6 1.99932 -10.03895 81(v),120(v) 61. CR ( 1) P 11 2.00000 -76.13440 62. CR ( 2) P 11 1.99910 -7.25954 109(v),224(v),153(v) 63. CR ( 3) P 11 1.99986 -4.68174 64. CR ( 4) P 11 1.99984 -4.68149 65. CR ( 5) P 11 1.99989 -4.67889 66. CR ( 1) C 12 1.99923 -10.05104 205(v),165(v) 67. CR ( 1) C 13 1.99928 -10.03753 155(v),175(v),320(v) 68. CR ( 1) C 14 1.99933 -10.04046 185(v),166(v),164(v) 69. CR ( 1) C 15 1.99933 -10.03891 195(v),175(v) 70. CR ( 1) C 16 1.99933 -10.03818 185(v),204(v) 71. CR ( 1) C 17 1.99929 -10.03424 155(v),195(v) 72. CR ( 1) C 29 1.99924 -10.05179 276(v),236(v) 73. CR ( 1) C 30 1.99930 -10.03410 246(v),226(v) 74. CR ( 1) C 31 1.99933 -10.03789 256(v),235(v) 75. CR ( 1) C 32 1.99933 -10.03738 246(v),266(v) 76. CR ( 1) C 33 1.99933 -10.03939 256(v),275(v) 77. CR ( 1) C 34 1.99930 -10.03722 266(v),226(v),227(v) 78. LP ( 1) P 11 1.95419 -0.36729 322(v),341(v),314(v) 79. RY*( 1) C 1 0.00377 1.13471 80. RY*( 2) C 1 0.00135 1.08539 81. RY*( 3) C 1 0.00094 0.75409 82. RY*( 4) C 1 0.00034 1.58933 83. RY*( 5) C 1 0.00024 1.87234 84. RY*( 6) C 1 0.00009 2.17674 85. RY*( 7) C 1 0.00005 2.10262 86. RY*( 8) C 1 0.00000 3.70433 87. RY*( 9) C 1 0.00001 1.98630 88. RY*( 10) C 1 0.00001 2.11226 89. RY*( 1) C 2 0.00415 1.11742 90. RY*( 2) C 2 0.00142 1.05833 91. RY*( 3) C 2 0.00096 0.75662 92. RY*( 4) C 2 0.00039 1.59646 93. RY*( 5) C 2 0.00025 1.88432 94. RY*( 6) C 2 0.00010 2.16251 95. RY*( 7) C 2 0.00005 2.14335 96. RY*( 8) C 2 0.00001 1.92155 97. RY*( 9) C 2 0.00000 3.82303 98. RY*( 10) C 2 0.00001 2.07176 99. RY*( 1) C 3 0.00437 1.11765 100. RY*( 2) C 3 0.00210 1.01448 101. RY*( 3) C 3 0.00111 0.88254 102. RY*( 4) C 3 0.00041 1.58666 103. RY*( 5) C 3 0.00025 1.91508 104. RY*( 6) C 3 0.00011 1.98337 105. RY*( 7) C 3 0.00007 2.17741 106. RY*( 8) C 3 0.00002 2.08338 107. RY*( 9) C 3 0.00002 1.99240 108. RY*( 10) C 3 0.00001 4.04983 109. RY*( 1) C 4 0.00416 1.15472 110. RY*( 2) C 4 0.00247 1.28071 111. RY*( 3) C 4 0.00159 0.91676 112. RY*( 4) C 4 0.00111 1.43156 113. RY*( 5) C 4 0.00033 2.02457 114. RY*( 6) C 4 0.00022 1.96358 115. RY*( 7) C 4 0.00015 2.06501 116. RY*( 8) C 4 0.00012 2.10672 117. RY*( 9) C 4 0.00007 1.92060 118. RY*( 10) C 4 0.00001 4.19486 119. RY*( 1) C 5 0.00429 1.10630 120. RY*( 2) C 5 0.00250 0.95945 121. RY*( 3) C 5 0.00108 0.95729 122. RY*( 4) C 5 0.00054 1.52418 123. RY*( 5) C 5 0.00024 1.92453 124. RY*( 6) C 5 0.00012 2.17297 125. RY*( 7) C 5 0.00007 2.04764 126. RY*( 8) C 5 0.00002 2.02054 127. RY*( 9) C 5 0.00000 3.99165 128. RY*( 10) C 5 0.00001 2.05162 129. RY*( 1) C 6 0.00403 1.11778 130. RY*( 2) C 6 0.00143 1.05949 131. RY*( 3) C 6 0.00099 0.75338 132. RY*( 4) C 6 0.00038 1.59345 133. RY*( 5) C 6 0.00025 1.88594 134. RY*( 6) C 6 0.00009 2.16743 135. RY*( 7) C 6 0.00005 2.16988 136. RY*( 8) C 6 0.00001 1.95350 137. RY*( 9) C 6 0.00001 2.04116 138. RY*( 10) C 6 0.00000 3.79442 139. RY*( 1) H 7 0.00121 0.65589 140. RY*( 1) H 8 0.00184 0.67865 141. RY*( 1) H 9 0.00197 0.70255 142. RY*( 1) H 10 0.00129 0.74000 143. RY*( 1) P 11 0.00441 0.61323 144. RY*( 2) P 11 0.00262 0.95959 145. RY*( 3) P 11 0.00238 0.99871 146. RY*( 4) P 11 0.00134 0.86876 147. RY*( 5) P 11 0.00108 0.98439 148. RY*( 6) P 11 0.00105 0.87808 149. RY*( 7) P 11 0.00042 0.82810 150. RY*( 8) P 11 0.00026 0.89732 151. RY*( 9) P 11 0.00011 0.83405 152. RY*( 10) P 11 0.00000 3.49115 153. RY*( 1) C 12 0.00420 1.16337 154. RY*( 2) C 12 0.00228 1.28439 155. RY*( 3) C 12 0.00215 0.83840 156. RY*( 4) C 12 0.00090 1.62178 157. RY*( 5) C 12 0.00027 2.00371 158. RY*( 6) C 12 0.00024 1.90105 159. RY*( 7) C 12 0.00020 2.06045 160. RY*( 8) C 12 0.00009 1.95850 161. RY*( 9) C 12 0.00007 2.08178 162. RY*( 10) C 12 0.00001 4.15210 163. RY*( 1) C 13 0.00428 1.08684 164. RY*( 2) C 13 0.00238 0.99337 165. RY*( 3) C 13 0.00114 0.95179 166. RY*( 4) C 13 0.00064 1.45021 167. RY*( 5) C 13 0.00024 1.91094 168. RY*( 6) C 13 0.00012 1.96819 169. RY*( 7) C 13 0.00008 2.18173 170. RY*( 8) C 13 0.00002 2.06972 171. RY*( 9) C 13 0.00001 2.04813 172. RY*( 10) C 13 0.00001 4.08885 173. RY*( 1) C 14 0.00414 1.11937 174. RY*( 2) C 14 0.00141 1.06204 175. RY*( 3) C 14 0.00098 0.75727 176. RY*( 4) C 14 0.00040 1.59432 177. RY*( 5) C 14 0.00025 1.88565 178. RY*( 6) C 14 0.00010 2.17181 179. RY*( 7) C 14 0.00005 2.10828 180. RY*( 8) C 14 0.00001 2.05147 181. RY*( 9) C 14 0.00000 3.56399 182. RY*( 10) C 14 0.00001 2.21634 183. RY*( 1) C 15 0.00374 1.13275 184. RY*( 2) C 15 0.00135 1.08897 185. RY*( 3) C 15 0.00093 0.75608 186. RY*( 4) C 15 0.00035 1.59415 187. RY*( 5) C 15 0.00024 1.87418 188. RY*( 6) C 15 0.00010 2.17105 189. RY*( 7) C 15 0.00005 2.08216 190. RY*( 8) C 15 0.00002 1.93860 191. RY*( 9) C 15 0.00001 2.10322 192. RY*( 10) C 15 0.00000 3.77486 193. RY*( 1) C 16 0.00408 1.11981 194. RY*( 2) C 16 0.00139 1.07258 195. RY*( 3) C 16 0.00097 0.75233 196. RY*( 4) C 16 0.00038 1.58900 197. RY*( 5) C 16 0.00025 1.88332 198. RY*( 6) C 16 0.00010 2.17453 199. RY*( 7) C 16 0.00005 2.15430 200. RY*( 8) C 16 0.00001 1.93401 201. RY*( 9) C 16 0.00001 2.05975 202. RY*( 10) C 16 0.00000 3.79857 203. RY*( 1) C 17 0.00436 1.08608 204. RY*( 2) C 17 0.00222 0.95413 205. RY*( 3) C 17 0.00104 0.92665 206. RY*( 4) C 17 0.00049 1.54864 207. RY*( 5) C 17 0.00024 1.90857 208. RY*( 6) C 17 0.00010 2.16260 209. RY*( 7) C 17 0.00008 2.00780 210. RY*( 8) C 17 0.00001 4.03899 211. RY*( 9) C 17 0.00001 2.03669 212. RY*( 10) C 17 0.00001 2.06406 213. RY*( 1) H 18 0.00132 0.68769 214. RY*( 1) H 19 0.00170 0.77042 215. RY*( 1) H 20 0.00183 0.68144 216. RY*( 1) H 21 0.00118 0.65629 217. RY*( 1) H 22 0.00117 0.65502 218. RY*( 1) H 23 0.00185 0.67986 219. RY*( 1) H 24 0.00184 0.67951 220. RY*( 1) H 25 0.00125 0.65435 221. RY*( 1) H 26 0.00144 0.74471 222. RY*( 1) H 27 0.00180 0.78750 223. RY*( 1) H 28 0.00283 0.80874 224. RY*( 1) C 29 0.00374 1.15400 225. RY*( 2) C 29 0.00216 1.21751 226. RY*( 3) C 29 0.00149 0.93468 227. RY*( 4) C 29 0.00103 1.42280 228. RY*( 5) C 29 0.00031 1.98899 229. RY*( 6) C 29 0.00024 2.02996 230. RY*( 7) C 29 0.00014 2.10233 231. RY*( 8) C 29 0.00015 2.01643 232. RY*( 9) C 29 0.00007 1.94899 233. RY*( 10) C 29 0.00001 4.18765 234. RY*( 1) C 30 0.00422 1.14744 235. RY*( 2) C 30 0.00241 0.95121 236. RY*( 3) C 30 0.00109 0.94196 237. RY*( 4) C 30 0.00048 1.55629 238. RY*( 5) C 30 0.00024 1.92742 239. RY*( 6) C 30 0.00012 2.06520 240. RY*( 7) C 30 0.00007 2.13143 241. RY*( 8) C 30 0.00002 2.06406 242. RY*( 9) C 30 0.00002 2.16389 243. RY*( 10) C 30 0.00000 3.86302 244. RY*( 1) C 31 0.00403 1.11723 245. RY*( 2) C 31 0.00147 1.05185 246. RY*( 3) C 31 0.00102 0.76124 247. RY*( 4) C 31 0.00037 1.60620 248. RY*( 5) C 31 0.00025 1.88736 249. RY*( 6) C 31 0.00009 2.17329 250. RY*( 7) C 31 0.00005 2.15550 251. RY*( 8) C 31 0.00001 2.10113 252. RY*( 9) C 31 0.00001 1.93984 253. RY*( 10) C 31 0.00000 3.76611 254. RY*( 1) C 32 0.00374 1.13813 255. RY*( 2) C 32 0.00135 1.08575 256. RY*( 3) C 32 0.00094 0.75214 257. RY*( 4) C 32 0.00033 1.58758 258. RY*( 5) C 32 0.00024 1.87341 259. RY*( 6) C 32 0.00009 2.18312 260. RY*( 7) C 32 0.00005 2.10683 261. RY*( 8) C 32 0.00001 2.11565 262. RY*( 9) C 32 0.00001 1.95155 263. RY*( 10) C 32 0.00000 3.73952 264. RY*( 1) C 33 0.00406 1.11738 265. RY*( 2) C 33 0.00147 1.04936 266. RY*( 3) C 33 0.00100 0.76604 267. RY*( 4) C 33 0.00039 1.59480 268. RY*( 5) C 33 0.00025 1.88877 269. RY*( 6) C 33 0.00009 2.16165 270. RY*( 7) C 33 0.00005 2.16907 271. RY*( 8) C 33 0.00001 1.95099 272. RY*( 9) C 33 0.00001 2.16629 273. RY*( 10) C 33 0.00000 3.68287 274. RY*( 1) C 34 0.00425 1.12946 275. RY*( 2) C 34 0.00221 0.98604 276. RY*( 3) C 34 0.00113 0.92100 277. RY*( 4) C 34 0.00046 1.55832 278. RY*( 5) C 34 0.00025 1.92155 279. RY*( 6) C 34 0.00011 2.04961 280. RY*( 7) C 34 0.00007 2.14047 281. RY*( 8) C 34 0.00002 2.08212 282. RY*( 9) C 34 0.00003 2.00938 283. RY*( 10) C 34 0.00000 3.98325 284. RY*( 1) H 35 0.00204 0.70913 285. RY*( 1) H 36 0.00144 0.84489 286. RY*( 1) H 37 0.00186 0.67871 287. RY*( 1) H 38 0.00122 0.65608 288. RY*( 1) H 39 0.00117 0.65526 289. RY*( 1) H 40 0.00182 0.67818 290. RY*( 1) H 41 0.00186 0.67848 291. RY*( 1) H 42 0.00121 0.65716 292. RY*( 1) H 43 0.00130 0.80071 293. RY*( 1) H 44 0.00194 0.70948 294. RY*( 1) H 45 0.00342 0.73774 295. RY*( 1) H 46 0.00364 0.80312 296. RY*( 1) H 47 0.00205 0.73156 297. RY*( 1) H 48 0.00154 0.75022 298. RY*( 1) H 49 0.00186 0.67904 299. RY*( 1) H 50 0.00120 0.65508 300. RY*( 1) H 51 0.00183 0.67768 301. RY*( 1) H 52 0.00116 0.65466 302. BD*( 1) C 1 - C 2 0.01500 0.39843 303. BD*( 1) C 1 - C 6 0.01497 0.39812 304. BD*( 1) C 1 - H 51 0.01526 0.45436 305. BD*( 1) C 1 - H 52 0.01063 0.46787 306. BD*( 1) C 2 - C 3 0.01651 0.39558 307. BD*( 1) C 2 - H 49 0.01527 0.45225 308. BD*( 1) C 2 - H 50 0.01054 0.46643 309. BD*( 1) C 3 - C 4 0.01968 0.38740 310. BD*( 1) C 3 - H 47 0.01724 0.45058 311. BD*( 1) C 3 - H 48 0.01158 0.46629 312. BD*( 1) C 4 - C 5 0.01995 0.37748 313. BD*( 1) C 4 - P 11 0.02680 0.19888 314. BD*( 1) C 4 - H 46 0.02665 0.45690 315. BD*( 1) C 5 - C 6 0.01731 0.39857 316. BD*( 1) C 5 - H 9 0.01621 0.45911 317. BD*( 1) C 5 - H 10 0.01227 0.46974 318. BD*( 1) C 6 - H 7 0.01055 0.46749 319. BD*( 1) C 6 - H 8 0.01536 0.45300 320. BD*( 1) P 11 - C 12 0.02754 0.20390 321. BD*( 1) P 11 - C 29 0.02975 0.20469 322. BD*( 1) C 12 - C 13 0.02764 0.38318 323. BD*( 1) C 12 - C 17 0.02061 0.38482 324. BD*( 1) C 12 - H 28 0.02015 0.44619 325. BD*( 1) C 13 - C 14 0.01640 0.39366 326. BD*( 1) C 13 - H 26 0.01286 0.46942 327. BD*( 1) C 13 - H 27 0.01706 0.46333 328. BD*( 1) C 14 - C 15 0.01498 0.39693 329. BD*( 1) C 14 - H 24 0.01540 0.45231 330. BD*( 1) C 14 - H 25 0.01071 0.46611 331. BD*( 1) C 15 - C 16 0.01511 0.39787 332. BD*( 1) C 15 - H 22 0.01059 0.46794 333. BD*( 1) C 15 - H 23 0.01539 0.45305 334. BD*( 1) C 16 - C 17 0.01646 0.39844 335. BD*( 1) C 16 - H 20 0.01539 0.45385 336. BD*( 1) C 16 - H 21 0.01046 0.46850 337. BD*( 1) C 17 - H 18 0.01134 0.47494 338. BD*( 1) C 17 - H 19 0.01590 0.46356 339. BD*( 1) C 29 - C 30 0.01965 0.37599 340. BD*( 1) C 29 - C 34 0.01914 0.37866 341. BD*( 1) C 29 - H 45 0.02581 0.45541 342. BD*( 1) C 30 - C 31 0.01696 0.39962 343. BD*( 1) C 30 - H 43 0.01186 0.48532 344. BD*( 1) C 30 - H 44 0.01629 0.45886 345. BD*( 1) C 31 - C 32 0.01494 0.40036 346. BD*( 1) C 31 - H 41 0.01547 0.45354 347. BD*( 1) C 31 - H 42 0.01055 0.46814 348. BD*( 1) C 32 - C 33 0.01501 0.39985 349. BD*( 1) C 32 - H 39 0.01079 0.46856 350. BD*( 1) C 32 - H 40 0.01524 0.45526 351. BD*( 1) C 33 - C 34 0.01646 0.39663 352. BD*( 1) C 33 - H 37 0.01533 0.45284 353. BD*( 1) C 33 - H 38 0.01059 0.46681 354. BD*( 1) C 34 - H 35 0.01693 0.45347 355. BD*( 1) C 34 - H 36 0.01379 0.48179 ------------------------------- Total Lewis 154.90269 ( 99.2966%) Valence non-Lewis 0.88034 ( 0.5643%) Rydberg non-Lewis 0.21697 ( 0.1391%) ------------------------------- Total unit 1 156.00000 (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)\C18H33P1\HILL\20-May-2021\0\\# N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\PCy3 \\0,1\C\C,1,1.534246423\C,2,1.539928506,1,111.956519\C,3,1.540375603,2 ,111.7218214,1,55.73507846,0\C,4,1.546755729,3,109.5369807,2,-55.35369 919,0\C,1,1.534849442,2,111.0012968,3,-54.41401273,0\H,6,1.097840278,1 ,110.3711898,2,176.6045583,0\H,6,1.100238662,1,109.2981902,2,-66.60813 433,0\H,5,1.099307517,6,109.3511254,1,64.76669267,0\H,5,1.097471964,6, 109.5867095,1,-179.3206422,0\P,4,1.910136994,5,108.0389534,6,-176.7357 943,0\C,11,1.904402513,4,96.75367799,5,84.3857945,0\C,12,1.543085428,1 1,118.3762323,4,69.18683443,0\C,13,1.539921778,12,111.3415052,11,-172. 9642764,0\C,14,1.535650451,13,111.5965605,12,-55.36093786,0\C,15,1.535 784418,14,111.2693384,13,55.00830281,0\C,16,1.538367372,15,111.7104715 ,14,-54.77238461,0\H,17,1.096783692,16,110.2019084,15,176.9134701,0\H, 17,1.098139538,16,108.9078539,15,-66.85230179,0\H,16,1.10035083,15,109 .1258299,14,65.95064977,0\H,16,1.097884303,15,110.3195706,14,-177.4241 701,0\H,15,1.097689314,14,110.2796051,13,177.7780541,0\H,15,1.10043767 2,14,109.1543048,13,-65.6046553,0\H,14,1.100286422,13,109.1379858,12,6 5.40057206,0\H,14,1.098049155,13,109.9333978,12,-178.1353699,0\H,13,1. 096790491,12,110.694773,11,-50.77996719,0\H,13,1.097434738,12,110.0893 025,11,66.44614063,0\H,12,1.101902294,11,101.2202267,4,-46.80068936,0\ C,11,1.90185861,4,105.0802507,5,-167.0780857,0\C,29,1.549026545,11,109 .4153422,4,83.85410336,0\C,30,1.537884456,29,112.2136021,11,178.935636 4,0\C,31,1.533777007,30,111.554979,29,-56.82475999,0\C,32,1.533847395, 31,110.8412993,30,53.84495565,0\C,29,1.54610237,11,111.8818628,4,-156. 2846181,0\H,34,1.100376514,29,108.9494308,11,-56.04829754,0\H,34,1.093 264124,29,111.1338314,11,60.91291522,0\H,33,1.100292509,32,109.2554628 ,31,67.10742597,0\H,33,1.097976297,32,110.3765536,31,-176.1655119,0\H, 32,1.097707825,31,110.575078,30,176.6398856,0\H,32,1.100084196,31,109. 1386797,30,-66.44114566,0\H,31,1.100432635,30,109.2681991,29,64.192691 ,0\H,31,1.097894751,30,109.7189114,29,-179.4550896,0\H,30,1.092967199, 29,111.3366257,11,-58.10351884,0\H,30,1.099636482,29,108.3447608,11,58 .23976283,0\H,29,1.100810886,11,110.065702,4,-35.81000518,0\H,4,1.1005 84513,5,107.939874,6,-60.26424519,0\H,3,1.099793422,4,109.642397,5,65. 57488362,0\H,3,1.095776684,4,110.5137589,5,-176.8419301,0\H,2,1.100204 969,1,109.2137878,6,66.43191936,0\H,2,1.097902946,1,110.3798762,6,-176 .8825828,0\H,1,1.100085903,2,109.2161888,3,65.98846756,0\H,1,1.0976540 19,2,110.3504925,3,-177.2135145,0\\Version=ES64L-G16RevC.01\State=1-A\ HF=-1047.1703797\RMSD=8.105e-09\Dipole=-0.3536188,0.258824,0.2444295\Q uadrupole=-0.3298949,0.1558272,0.1740677,1.2194591,1.5413778,-0.907957 \PG=C01 [X(C18H33P1)]\\@ The archive entry for this job was punched. KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 12 minutes 2.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 1.2 seconds. File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 20 08:59:58 2021.