Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610710/Gau-1998.inp" -scrdir="/scratch/webmo-5066/610710/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1999. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------- C13H16O4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 O 9 B9 6 A8 7 D7 0 C 10 B10 9 A9 6 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 12 A14 13 D13 0 H 11 B16 12 A15 13 D14 0 O 9 B17 6 A16 7 D15 0 C 5 B18 4 A17 3 D16 0 O 19 B19 5 A18 4 D17 0 C 20 B20 19 A19 5 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 22 B23 21 A22 20 D21 0 H 22 B24 21 A23 20 D22 0 H 21 B25 22 A24 23 D23 0 H 21 B26 22 A25 23 D24 0 O 19 B27 5 A26 4 D25 0 H 4 B28 3 A27 2 D26 0 H 3 B29 2 A28 7 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.54 B9 1.5 B10 1.5 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.275 B18 1.54 B19 1.5 B20 1.5 B21 1.54 B22 1.09 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.275 B28 1.09 B29 1.09 B30 1.09 B31 1.09 B32 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 120. A17 120. A18 120. A19 120. A20 109.47122 A21 109.47122 A22 109.47122 A23 109.47122 A24 109.47122 A25 109.47122 A26 120. A27 120. A28 120. A29 109.47122 A30 109.47122 A31 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 -180. D8 180. D9 -180. D10 180. D11 -60. D12 60. D13 60. D14 -60. D15 0. D16 180. D17 0. D18 0. D19 180. D20 180. D21 -60. D22 60. D23 60. D24 -60. D25 -180. D26 180. D27 -180. D28 180. D29 -60. D30 60. 15 tetrahedral angles replaced. 15 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 -0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 6 0 -2.567332 -0.000000 4.446750 10 8 0 -2.567332 -0.000000 5.946750 11 6 0 -3.866370 -0.000000 6.696750 12 6 0 -3.584967 -0.000000 8.210821 13 1 0 -4.528935 -0.000000 8.755821 14 1 0 -3.013396 -0.889981 8.474145 15 1 0 -3.013396 0.889981 8.474145 16 1 0 -4.437942 0.889981 6.433426 17 1 0 -4.437942 -0.889981 6.433426 18 8 0 -3.671515 -0.000000 3.809250 19 6 0 0.000000 -0.000000 5.929000 20 8 0 1.299038 -0.000000 6.679000 21 6 0 2.598076 -0.000000 5.929000 22 6 0 3.768599 -0.000000 6.929738 23 1 0 4.712567 -0.000000 6.384738 24 1 0 3.710858 0.889981 7.556395 25 1 0 3.710858 -0.889981 7.556395 26 1 0 2.655817 -0.889981 5.302343 27 1 0 2.655817 0.889981 5.302343 28 8 0 -1.104182 -0.000000 6.566500 29 1 0 2.177621 0.000000 4.221750 30 1 0 2.177621 0.000000 1.707250 31 1 0 -1.027662 -0.000000 -0.363333 32 1 0 0.513831 0.889981 -0.363333 33 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 C 5.134665 3.878194 4.389000 3.878194 2.567982 10 O 6.477270 5.100063 5.300643 4.427233 3.002962 11 C 7.732741 6.445222 6.764896 5.927111 4.502725 12 C 8.959329 7.573100 7.663137 6.616412 5.240068 13 H 9.857772 8.519350 8.689296 7.681431 6.291294 14 H 9.037907 7.612818 7.585610 6.468732 5.153740 15 H 9.037907 7.612818 7.585610 6.468732 5.153740 16 H 7.866153 6.665809 7.102203 6.368541 4.966596 17 H 7.866153 6.665809 7.102203 6.368541 4.966596 18 O 5.290596 4.316192 5.146350 4.906957 3.717006 19 C 5.929000 4.389000 3.878194 2.567982 1.540000 20 O 6.804156 5.300643 4.427233 3.002962 2.632793 21 C 6.473256 5.100326 3.921752 2.633302 3.020199 22 C 7.888194 6.576596 5.320230 4.124061 4.545073 23 H 7.935563 6.758681 5.401879 4.408632 5.117739 24 H 8.465320 7.124574 5.921366 4.688311 4.959328 25 H 8.465320 7.124574 5.921366 4.688311 4.959328 26 H 5.996688 4.690485 3.481046 2.336058 2.946120 27 H 5.996688 4.690485 3.481046 2.336058 2.946120 28 O 6.658689 5.146350 4.906957 3.717006 2.441460 29 H 4.750285 3.454536 2.184034 1.090000 2.184034 30 H 2.767081 2.184034 1.090000 2.184034 3.454536 31 H 1.090000 2.163046 3.457575 4.629883 4.862177 32 H 1.090000 2.163046 2.855081 4.199105 4.862177 33 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 C 1.540000 2.567982 2.767081 0.000000 10 O 2.632793 3.927853 4.257374 1.500000 0.000000 11 C 4.006445 5.165731 5.267541 2.598076 1.500000 12 C 5.107493 6.405720 6.654101 3.899207 2.482257 13 H 6.054407 7.290770 7.430413 4.734552 3.426188 14 H 5.193703 6.532345 6.876151 4.148609 2.716389 15 H 5.193703 6.532345 6.876151 4.148609 2.716389 16 H 4.319583 5.342449 5.313930 2.870214 2.127933 17 H 4.319583 5.342449 5.313930 2.870214 2.127933 18 O 2.441460 2.892649 2.578783 1.275000 2.405852 19 C 2.567982 3.878194 4.750285 2.964500 2.567394 20 O 3.927853 5.100063 6.066750 4.464500 3.935100 21 C 4.444635 5.310428 6.374202 5.373873 5.165439 22 C 5.966947 6.848461 7.914033 6.805090 6.411731 23 H 6.533814 7.241201 8.327880 7.533440 7.293063 24 H 6.347591 7.305766 8.347380 7.062410 6.542072 25 H 6.347591 7.305766 8.347380 7.062410 6.542072 26 H 4.308433 5.022261 6.089243 5.367065 5.337472 27 H 4.308433 5.022261 6.089243 5.367065 5.337472 28 O 2.892649 4.316192 4.976402 2.575684 1.588993 29 H 3.454536 3.939000 5.029000 4.750285 5.048783 30 H 3.939000 3.454536 4.355242 5.479000 6.363014 31 H 4.045331 2.623682 2.368485 5.050494 6.495209 32 H 4.490884 3.269104 3.510455 5.781223 7.078332 33 H 4.490884 3.269104 3.510455 5.781223 7.078332 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 H 2.163046 1.090000 0.000000 14 H 2.163046 1.090000 1.779963 0.000000 15 H 2.163046 1.090000 1.779963 1.779963 0.000000 16 H 1.090000 2.163046 2.488748 3.059760 2.488748 17 H 1.090000 2.163046 2.488748 2.488748 3.059760 18 O 2.894067 4.402422 5.020332 4.794417 4.794417 19 C 3.941860 4.249553 5.338742 4.043561 4.043561 20 O 5.165439 5.118592 6.186959 4.755176 4.755176 21 C 6.509878 6.590655 7.667151 6.225628 6.225628 22 C 7.638523 7.464322 8.496096 7.012326 7.012326 23 H 8.584609 8.496096 9.540827 8.052837 8.052837 24 H 7.677594 7.378984 8.374060 7.016133 6.786594 25 H 7.677594 7.378984 8.374060 6.786594 7.016133 26 H 6.728697 6.942528 8.021174 6.496176 6.735619 27 H 6.728697 6.942528 8.021174 6.735619 6.496176 28 O 2.765257 2.976254 4.064733 2.841879 2.841878 29 H 6.531114 7.008574 8.095412 6.769164 6.769164 30 H 7.837407 8.689296 9.729350 8.574940 8.574940 31 H 7.609405 8.947398 9.768208 9.101441 9.101441 32 H 8.356016 9.545069 10.458515 9.680425 9.515375 33 H 8.356016 9.545069 10.458515 9.515375 9.680425 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 O 2.875026 2.875026 0.000000 19 C 4.554321 4.554321 4.239500 0.000000 20 O 5.810793 5.810793 5.739500 1.500000 0.000000 21 C 7.109997 7.109997 6.618241 2.598076 1.500000 22 C 8.269565 8.269565 8.068007 3.899207 2.482257 23 H 9.193815 9.193815 8.770744 4.734552 3.426188 24 H 8.225813 8.416191 8.326620 4.148609 2.716389 25 H 8.416191 8.225813 8.326620 4.148609 2.716389 26 H 7.400610 7.183367 6.561746 2.870214 2.127933 27 H 7.183367 7.400610 6.561746 2.870214 2.127933 28 O 3.453075 3.453075 3.767442 1.275000 2.405852 29 H 7.032016 7.032016 5.863663 2.767081 2.609595 30 H 8.178904 8.178904 6.215367 4.750285 5.048783 31 H 7.656240 7.656240 4.939677 6.375700 7.416737 32 H 8.409280 8.595595 5.976591 6.375700 7.141644 33 H 8.595595 8.409280 5.976591 6.375700 7.141644 21 22 23 24 25 21 C 0.000000 22 C 1.540000 0.000000 23 H 2.163046 1.090000 0.000000 24 H 2.163046 1.090000 1.779963 0.000000 25 H 2.163046 1.090000 1.779963 1.779963 0.000000 26 H 1.090000 2.163046 2.488748 3.059760 2.488748 27 H 1.090000 2.163046 2.488748 2.488748 3.059760 28 O 3.756744 4.886301 5.819588 4.995656 4.995656 29 H 1.758262 3.140766 3.332337 3.776605 3.776605 30 H 4.242635 5.459450 5.320230 6.111905 6.111905 31 H 7.262192 8.728861 8.859271 9.271879 9.271879 32 H 6.688019 8.035824 7.997369 8.540673 8.724182 33 H 6.688019 8.035824 7.997369 8.724182 8.540673 26 27 28 29 30 26 H 0.000000 27 H 1.779963 0.000000 28 O 4.065434 4.065434 0.000000 29 H 1.479330 1.479330 4.033371 0.000000 30 H 3.734358 3.734358 5.863663 2.514500 0.000000 31 H 6.816155 6.816155 6.930256 5.594357 3.815908 32 H 6.313181 6.057061 7.171654 4.958150 2.801353 33 H 6.057061 6.313181 7.171654 4.958150 2.801353 31 32 33 31 H 0.000000 32 H 1.779963 0.000000 33 H 1.779963 1.779963 0.000000 Stoichiometry C13H16O4 Framework group CS[SG(C13H6O4),X(H10)] Deg. of freedom 58 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556127 -4.736554 -0.000000 2 6 0 0.556127 -3.196554 -0.000000 3 6 0 1.789780 -2.484304 -0.000000 4 6 0 1.789780 -1.059804 0.000000 5 6 0 0.556127 -0.347554 0.000000 6 6 0 -0.677526 -1.059804 -0.000000 7 6 0 -0.677526 -2.484304 -0.000000 8 1 0 -1.621494 -3.029304 -0.000000 9 6 0 -2.011206 -0.289804 -0.000000 10 8 0 -2.011206 1.210196 0.000000 11 6 0 -3.310244 1.960196 0.000000 12 6 0 -3.028840 3.474268 0.000000 13 1 0 -3.972808 4.019268 0.000000 14 1 0 -2.457269 3.737592 0.889981 15 1 0 -2.457269 3.737592 -0.889981 16 1 0 -3.881815 1.696872 -0.889981 17 1 0 -3.881815 1.696872 0.889981 18 8 0 -3.115388 -0.927304 -0.000000 19 6 0 0.556127 1.192446 0.000000 20 8 0 1.855165 1.942446 0.000000 21 6 0 3.154203 1.192446 0.000000 22 6 0 4.324726 2.193184 0.000000 23 1 0 5.268693 1.648184 0.000000 24 1 0 4.266985 2.819842 -0.889981 25 1 0 4.266985 2.819842 0.889981 26 1 0 3.211943 0.565789 0.889981 27 1 0 3.211943 0.565789 -0.889981 28 8 0 -0.548056 1.829946 0.000000 29 1 0 2.733748 -0.514804 0.000000 30 1 0 2.733748 -3.029304 -0.000000 31 1 0 -0.471535 -5.099887 -0.000000 32 1 0 1.069958 -5.099887 -0.889981 33 1 0 1.069958 -5.099887 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4702994 0.3911638 0.2149988 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 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 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 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 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 **** 17 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 **** 18 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 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 **** 22 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 **** 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 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 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 209 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 209 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 287 basis functions, 540 primitive gaussians, 287 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1202.7093716878 Hartrees. NAtoms= 33 NActive= 33 NUniq= 28 SFac= 1.39D+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= 287 RedAO= T EigKep= 4.11D-04 NBF= 209 78 NBsUse= 287 1.00D-06 EigRej= -1.00D+00 NBFU= 209 78 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Initial guess 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') 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') The electronic state of the initial guess is 1-A'. 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) = -805.665639968 A.U. after 18 cycles NFock= 18 Conv=0.79D-08 -V/T= 2.0095 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17256 -19.15744 -19.13444 -19.13180 -10.32450 Alpha occ. eigenvalues -- -10.31790 -10.24697 -10.24222 -10.23781 -10.23154 Alpha occ. eigenvalues -- -10.22036 -10.21985 -10.21483 -10.21239 -10.20177 Alpha occ. eigenvalues -- -10.18680 -10.16718 -1.06850 -1.02117 -0.99505 Alpha occ. eigenvalues -- -0.95312 -0.87240 -0.79664 -0.77599 -0.76466 Alpha occ. eigenvalues -- -0.74200 -0.71215 -0.66231 -0.65436 -0.61191 Alpha occ. eigenvalues -- -0.60636 -0.59980 -0.54486 -0.52474 -0.51283 Alpha occ. eigenvalues -- -0.48643 -0.47988 -0.46916 -0.46044 -0.45789 Alpha occ. eigenvalues -- -0.44769 -0.43975 -0.42856 -0.41710 -0.40610 Alpha occ. eigenvalues -- -0.39996 -0.39456 -0.38865 -0.38468 -0.37390 Alpha occ. eigenvalues -- -0.37127 -0.37039 -0.36676 -0.36261 -0.34304 Alpha occ. eigenvalues -- -0.33385 -0.30155 -0.29995 -0.27169 -0.26832 Alpha occ. eigenvalues -- -0.26686 -0.25134 -0.14132 Alpha virt. eigenvalues -- -0.07268 -0.04888 0.01795 0.03571 0.07059 Alpha virt. eigenvalues -- 0.08428 0.09091 0.09881 0.11911 0.12461 Alpha virt. eigenvalues -- 0.12891 0.13368 0.14451 0.15164 0.15780 Alpha virt. eigenvalues -- 0.16401 0.16931 0.17457 0.17495 0.17740 Alpha virt. eigenvalues -- 0.18369 0.19452 0.19688 0.19977 0.20819 Alpha virt. eigenvalues -- 0.21866 0.23145 0.24260 0.25603 0.27570 Alpha virt. eigenvalues -- 0.28718 0.29628 0.34036 0.35436 0.37401 Alpha virt. eigenvalues -- 0.41197 0.47011 0.48552 0.49309 0.50257 Alpha virt. eigenvalues -- 0.51534 0.52038 0.52420 0.53392 0.53774 Alpha virt. eigenvalues -- 0.55413 0.55418 0.55669 0.55897 0.56202 Alpha virt. eigenvalues -- 0.57140 0.57645 0.57884 0.58493 0.60405 Alpha virt. eigenvalues -- 0.62160 0.62189 0.64288 0.64984 0.65658 Alpha virt. eigenvalues -- 0.66049 0.68170 0.68530 0.69304 0.69739 Alpha virt. eigenvalues -- 0.72649 0.75405 0.75857 0.77601 0.79219 Alpha virt. eigenvalues -- 0.80203 0.80490 0.82072 0.84408 0.87068 Alpha virt. eigenvalues -- 0.87181 0.87947 0.89036 0.89513 0.90185 Alpha virt. eigenvalues -- 0.90321 0.90549 0.91204 0.91616 0.91848 Alpha virt. eigenvalues -- 0.93968 0.94705 0.95478 0.96608 0.96877 Alpha virt. eigenvalues -- 0.96930 0.99787 0.99922 1.02481 1.02753 Alpha virt. eigenvalues -- 1.05129 1.07667 1.09632 1.09984 1.13362 Alpha virt. eigenvalues -- 1.14576 1.18478 1.19461 1.19936 1.21401 Alpha virt. eigenvalues -- 1.22590 1.24012 1.26456 1.27383 1.33672 Alpha virt. eigenvalues -- 1.34505 1.35049 1.35220 1.37201 1.37499 Alpha virt. eigenvalues -- 1.39735 1.40318 1.43725 1.44077 1.44902 Alpha virt. eigenvalues -- 1.46720 1.47175 1.48264 1.50216 1.50725 Alpha virt. eigenvalues -- 1.54532 1.56610 1.60118 1.65381 1.67664 Alpha virt. eigenvalues -- 1.71060 1.72925 1.73107 1.73640 1.76625 Alpha virt. eigenvalues -- 1.77094 1.78115 1.79517 1.79690 1.82612 Alpha virt. eigenvalues -- 1.82630 1.83428 1.85977 1.87995 1.88725 Alpha virt. eigenvalues -- 1.91202 1.91656 1.92278 1.92519 1.94370 Alpha virt. eigenvalues -- 1.95141 1.96176 1.97416 1.97493 1.98837 Alpha virt. eigenvalues -- 2.02547 2.04569 2.07745 2.07786 2.09486 Alpha virt. eigenvalues -- 2.09746 2.11133 2.13228 2.15183 2.18720 Alpha virt. eigenvalues -- 2.19729 2.21653 2.23010 2.24234 2.24363 Alpha virt. eigenvalues -- 2.26305 2.28159 2.28900 2.30153 2.30803 Alpha virt. eigenvalues -- 2.31958 2.32227 2.34338 2.34888 2.38077 Alpha virt. eigenvalues -- 2.38667 2.42336 2.45364 2.45507 2.52697 Alpha virt. eigenvalues -- 2.54734 2.55040 2.58551 2.61235 2.63008 Alpha virt. eigenvalues -- 2.63529 2.66156 2.69768 2.72330 2.73736 Alpha virt. eigenvalues -- 2.76838 2.78672 2.83791 2.87121 2.92607 Alpha virt. eigenvalues -- 2.93438 2.97727 3.01179 3.03539 3.23105 Alpha virt. eigenvalues -- 3.26403 3.39510 3.83718 4.01663 4.02529 Alpha virt. eigenvalues -- 4.07172 4.09516 4.11428 4.19048 4.22191 Alpha virt. eigenvalues -- 4.25172 4.27303 4.34642 4.39340 4.42871 Alpha virt. eigenvalues -- 4.45078 4.53031 4.72395 4.81031 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O 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18 O -0.000000 -0.000000 -0.000000 -0.000563 0.000000 0.000000 19 C 0.000029 -0.002924 -0.002924 0.376225 -0.010641 -0.000062 20 O 0.001514 -0.033016 -0.033016 -0.041602 -0.008721 0.000004 21 C -0.025341 0.369170 0.369170 0.001528 -0.001857 0.000097 22 C 0.369714 -0.041353 -0.041353 -0.000033 -0.000514 0.000002 23 H -0.027637 -0.000378 -0.000378 0.000000 0.000208 -0.000001 24 H -0.026177 0.005334 -0.006753 -0.000003 0.000155 0.000000 25 H 0.541713 -0.006753 0.005334 -0.000003 0.000155 0.000000 26 H -0.006753 0.632598 -0.071073 -0.000018 0.002282 0.000011 27 H 0.005334 -0.071073 0.632598 -0.000018 0.002282 0.000011 28 O -0.000003 -0.000018 -0.000018 8.606693 0.000003 0.000000 29 H 0.000155 0.002282 0.002282 0.000003 0.636943 -0.005413 30 H 0.000000 0.000011 0.000011 0.000000 -0.005413 0.582415 31 H -0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000017 32 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.001774 33 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.001774 31 32 33 1 C 0.368527 0.366869 0.366869 2 C -0.030880 -0.027523 -0.027523 3 C 0.003515 -0.002626 -0.002626 4 C -0.000153 -0.000026 -0.000026 5 C 0.000010 0.000012 0.000012 6 C 0.000209 -0.000155 -0.000155 7 C -0.002043 0.000662 0.000662 8 H 0.006054 0.000088 0.000088 9 C -0.000003 0.000002 0.000002 10 O -0.000000 -0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 12 C 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 15 H -0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 18 O -0.000001 -0.000000 -0.000000 19 C -0.000000 -0.000000 -0.000000 20 O 0.000000 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000000 22 C 0.000000 -0.000000 -0.000000 23 H -0.000000 -0.000000 -0.000000 24 H -0.000000 0.000000 -0.000000 25 H -0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 28 O 0.000000 -0.000000 -0.000000 29 H 0.000002 0.000000 0.000000 30 H 0.000017 0.001774 0.001774 31 H 0.535828 -0.025207 -0.025207 32 H -0.025207 0.541709 -0.028588 33 H -0.025207 -0.028588 0.541709 Mulliken charges: 1 1 C -0.521803 2 C 0.157850 3 C -0.196436 4 C -0.140497 5 C 0.010288 6 C 0.038312 7 C -0.216167 8 H 0.174345 9 C 0.591839 10 O -0.417802 11 C -0.053925 12 C -0.455353 13 H 0.146695 14 H 0.162764 15 H 0.162764 16 H 0.144745 17 H 0.144745 18 O -0.489114 19 C 0.548304 20 O -0.501764 21 C -0.054867 22 C -0.463863 23 H 0.146534 24 H 0.167561 25 H 0.167561 26 H 0.169511 27 H 0.169511 28 O -0.364672 29 H 0.117949 30 H 0.139638 31 H 0.169334 32 H 0.173008 33 H 0.173008 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006454 2 C 0.157850 3 C -0.056799 4 C -0.022548 5 C 0.010288 6 C 0.038312 7 C -0.041822 9 C 0.591839 10 O -0.417802 11 C 0.235565 12 C 0.016869 18 O -0.489114 19 C 0.548304 20 O -0.501764 21 C 0.284155 22 C 0.017794 28 O -0.364672 Electronic spatial extent (au): = 5021.5870 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3718 Y= -2.9536 Z= 0.0000 Tot= 5.2761 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.2791 YY= -92.7306 ZZ= -99.6352 XY= -8.6145 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2692 YY= 2.8177 ZZ= -4.0869 XY= -8.6145 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.4536 YYY= -40.2144 ZZZ= 0.0000 XYY= -8.3391 XXY= 33.2703 XXZ= 0.0000 XZZ= -6.0661 YZZ= 11.7592 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3173.1453 YYYY= -3101.2409 ZZZZ= -127.9801 XXXY= 74.0526 XXXZ= 0.0000 YYYX= 109.2513 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -1018.4182 XXZZ= -554.8234 YYZZ= -565.9158 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 58.9150 N-N= 1.202709371688D+03 E-N=-4.283656297622D+03 KE= 7.980666730630D+02 Symmetry A' KE= 7.651556607366D+02 Symmetry A" KE= 3.291101232646D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.172559 29.028035 2 O -19.157438 29.020888 3 O -19.134438 29.029169 4 O -19.131796 29.022692 5 O -10.324495 15.893079 6 O -10.317898 15.893281 7 O -10.246974 15.886586 8 O -10.242223 15.883485 9 O -10.237810 15.884054 10 O -10.231539 15.884092 11 O -10.220364 15.882629 12 O -10.219849 15.882328 13 O -10.214833 15.887236 14 O -10.212390 15.881450 15 O -10.201766 15.882054 16 O -10.186801 15.881730 17 O -10.167185 15.881892 18 O -1.068498 2.443755 19 O -1.021168 2.486045 20 O -0.995047 2.621466 21 O -0.953120 2.759075 22 O -0.872398 1.503011 23 O -0.796643 1.547256 24 O -0.775994 1.545873 25 O -0.764655 1.529107 26 O -0.741996 1.476002 27 O -0.712153 1.486860 28 O -0.662306 1.371945 29 O -0.654361 1.592703 30 O -0.611910 1.684153 31 O -0.606358 1.538302 32 O -0.599797 1.710531 33 O -0.544858 1.643418 34 O -0.524742 1.535978 35 O -0.512828 1.644208 36 O -0.486426 1.006175 37 O -0.479876 1.516136 38 O -0.469156 1.674585 39 O -0.460436 1.127945 40 O -0.457891 1.419711 41 O -0.447685 1.426311 42 O -0.439749 0.934826 43 O -0.428560 1.957191 44 O -0.417099 1.208755 45 O -0.406097 1.315704 46 O -0.399957 1.316551 47 O -0.394559 1.484762 48 O -0.388649 1.316466 49 O -0.384679 1.316627 50 O -0.373898 1.793589 51 O -0.371271 1.581913 52 O -0.370388 1.416161 53 O -0.366757 1.174642 54 O -0.362605 1.527767 55 O -0.343038 1.273083 56 O -0.333850 1.854741 57 O -0.301552 2.052685 58 O -0.299953 2.052974 59 O -0.271693 1.485764 60 O -0.268323 1.316173 61 O -0.266860 2.420245 62 O -0.251336 2.142541 63 O -0.141322 3.194946 64 V -0.072680 1.723988 65 V -0.048883 1.576351 66 V 0.017950 1.849411 67 V 0.035712 1.818409 68 V 0.070585 2.005877 69 V 0.084279 1.722333 70 V 0.090914 1.430586 71 V 0.098806 1.485635 72 V 0.119112 1.154293 73 V 0.124609 1.332687 74 V 0.128906 1.426816 75 V 0.133676 1.229528 76 V 0.144514 1.498508 77 V 0.151636 1.059741 78 V 0.157799 1.094958 79 V 0.164007 1.219958 80 V 0.169309 1.290623 81 V 0.174570 1.581012 82 V 0.174946 0.961447 83 V 0.177397 1.023417 84 V 0.183687 1.291215 85 V 0.194521 1.745534 86 V 0.196877 1.458805 87 V 0.199773 2.171324 88 V 0.208191 1.000890 89 V 0.218658 1.784074 90 V 0.231445 1.938522 91 V 0.242603 1.891153 92 V 0.256032 1.906529 93 V 0.275700 2.114406 94 V 0.287176 2.161919 95 V 0.296283 2.128166 96 V 0.340362 1.990681 97 V 0.354359 1.966519 98 V 0.374011 2.523243 99 V 0.411970 2.317971 100 V 0.470106 2.088950 101 V 0.485522 2.091922 102 V 0.493087 1.964081 103 V 0.502566 2.474135 104 V 0.515338 2.060900 105 V 0.520385 1.916517 106 V 0.524198 1.983025 107 V 0.533923 1.650017 108 V 0.537740 2.089694 109 V 0.554132 1.967487 110 V 0.554181 2.003196 111 V 0.556688 2.178351 112 V 0.558974 2.148108 113 V 0.562021 1.656308 114 V 0.571396 2.168191 115 V 0.576453 1.981701 116 V 0.578844 2.275536 117 V 0.584930 2.092545 118 V 0.604049 2.702462 119 V 0.621597 2.799328 120 V 0.621888 2.098075 121 V 0.642881 2.626482 122 V 0.649839 2.623308 123 V 0.656578 2.461428 124 V 0.660489 2.150697 125 V 0.681702 2.235010 126 V 0.685300 2.152832 127 V 0.693043 2.180463 128 V 0.697385 2.140806 129 V 0.726488 2.463801 130 V 0.754046 2.253894 131 V 0.758572 2.376049 132 V 0.776013 2.387542 133 V 0.792191 2.298458 134 V 0.802033 2.402434 135 V 0.804901 2.639303 136 V 0.820718 2.502084 137 V 0.844084 2.600180 138 V 0.870681 2.500332 139 V 0.871810 2.568042 140 V 0.879468 2.551428 141 V 0.890356 2.575995 142 V 0.895134 2.483675 143 V 0.901849 2.517497 144 V 0.903207 2.432560 145 V 0.905489 2.544760 146 V 0.912036 2.512444 147 V 0.916157 2.557560 148 V 0.918478 2.506001 149 V 0.939675 2.653231 150 V 0.947052 2.609810 151 V 0.954782 2.520682 152 V 0.966075 2.612368 153 V 0.968768 2.706970 154 V 0.969303 3.462541 155 V 0.997871 2.350233 156 V 0.999223 2.459961 157 V 1.024814 2.490430 158 V 1.027527 3.451322 159 V 1.051289 2.436456 160 V 1.076672 3.229120 161 V 1.096321 2.678107 162 V 1.099836 2.408566 163 V 1.133623 2.618778 164 V 1.145759 2.620782 165 V 1.184778 2.766319 166 V 1.194613 2.557413 167 V 1.199357 3.189207 168 V 1.214013 2.726001 169 V 1.225903 2.385139 170 V 1.240118 2.914709 171 V 1.264560 2.749020 172 V 1.273834 2.449651 173 V 1.336722 2.668017 174 V 1.345050 2.804479 175 V 1.350488 2.536335 176 V 1.352200 2.628231 177 V 1.372006 2.537332 178 V 1.374994 2.675644 179 V 1.397351 2.527511 180 V 1.403176 2.553036 181 V 1.437246 2.950945 182 V 1.440765 2.644763 183 V 1.449020 2.626295 184 V 1.467198 2.650716 185 V 1.471751 2.801034 186 V 1.482644 2.608334 187 V 1.502161 3.120037 188 V 1.507248 3.174474 189 V 1.545325 2.656019 190 V 1.566101 2.975719 191 V 1.601182 3.144269 192 V 1.653812 3.247127 193 V 1.676639 3.126024 194 V 1.710602 3.263323 195 V 1.729246 3.112193 196 V 1.731068 3.234710 197 V 1.736403 2.850291 198 V 1.766253 3.238473 199 V 1.770939 3.236046 200 V 1.781146 3.237400 201 V 1.795167 3.227653 202 V 1.796904 2.988901 203 V 1.826123 2.950591 204 V 1.826298 3.146312 205 V 1.834277 3.114302 206 V 1.859771 3.086245 207 V 1.879947 3.045541 208 V 1.887246 3.299093 209 V 1.912016 3.321027 210 V 1.916557 3.086596 211 V 1.922779 3.605555 212 V 1.925190 3.133961 213 V 1.943696 3.367111 214 V 1.951409 3.372777 215 V 1.961757 3.444436 216 V 1.974157 3.425971 217 V 1.974928 3.152512 218 V 1.988365 3.565221 219 V 2.025467 3.457957 220 V 2.045686 3.463668 221 V 2.077449 3.670404 222 V 2.077861 3.287693 223 V 2.094862 3.499708 224 V 2.097464 3.323623 225 V 2.111332 3.632512 226 V 2.132284 3.399273 227 V 2.151826 3.444126 228 V 2.187198 3.541621 229 V 2.197294 3.446739 230 V 2.216534 3.813481 231 V 2.230102 3.519915 232 V 2.242341 3.659311 233 V 2.243634 3.506196 234 V 2.263053 3.529344 235 V 2.281592 3.751420 236 V 2.288995 3.626723 237 V 2.301529 3.721879 238 V 2.308035 3.640304 239 V 2.319581 3.767640 240 V 2.322274 3.743434 241 V 2.343381 3.637017 242 V 2.348878 3.664122 243 V 2.380767 4.080895 244 V 2.386667 3.672192 245 V 2.423365 4.132636 246 V 2.453644 4.022569 247 V 2.455066 3.719392 248 V 2.526967 3.785497 249 V 2.547343 4.131827 250 V 2.550398 4.144512 251 V 2.585511 3.831891 252 V 2.612350 4.253814 253 V 2.630082 3.910721 254 V 2.635288 4.243772 255 V 2.661557 4.307490 256 V 2.697676 4.494918 257 V 2.723305 4.463636 258 V 2.737359 4.444212 259 V 2.768380 4.503243 260 V 2.786723 4.469684 261 V 2.837908 4.587010 262 V 2.871212 4.578813 263 V 2.926066 4.618736 264 V 2.934377 4.785545 265 V 2.977265 4.712783 266 V 3.011793 5.020834 267 V 3.035395 4.758776 268 V 3.231053 5.112859 269 V 3.264031 5.015774 270 V 3.395100 5.087457 271 V 3.837181 10.340193 272 V 4.016633 10.098228 273 V 4.025286 10.255330 274 V 4.071719 10.181148 275 V 4.095157 10.331046 276 V 4.114282 10.260887 277 V 4.190484 10.274844 278 V 4.221912 10.201358 279 V 4.251715 10.499450 280 V 4.273027 10.192595 281 V 4.346421 10.444295 282 V 4.393400 10.174318 283 V 4.428711 10.318256 284 V 4.450780 10.548885 285 V 4.530313 10.548792 286 V 4.723953 10.588431 287 V 4.810307 12.636102 Total kinetic energy from orbitals= 7.980666730630D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C13H16O4 Storage needed: 250694 in NPA, 331441 in NBO ( 104851825 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99940 -10.07100 2 C 1 S Val( 2S) 1.10476 -0.27483 3 C 1 S Ryd( 3S) 0.00013 1.30030 4 C 1 S Ryd( 4S) 0.00001 4.18527 5 C 1 px Val( 2p) 1.25992 -0.10352 6 C 1 px Ryd( 3p) 0.00240 0.65042 7 C 1 py Val( 2p) 1.06794 -0.09016 8 C 1 py Ryd( 3p) 0.00104 0.51520 9 C 1 pz Val( 2p) 1.24863 -0.10158 10 C 1 pz Ryd( 3p) 0.00023 0.61109 11 C 1 dxy Ryd( 3d) 0.00047 2.06994 12 C 1 dxz Ryd( 3d) 0.00074 2.03138 13 C 1 dyz Ryd( 3d) 0.00053 1.88697 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.19113 15 C 1 dz2 Ryd( 3d) 0.00070 2.12017 16 C 2 S Cor( 1S) 1.99909 -10.08901 17 C 2 S Val( 2S) 0.90857 -0.18872 18 C 2 S Ryd( 3S) 0.00046 1.00908 19 C 2 S Ryd( 4S) 0.00004 4.21517 20 C 2 px Val( 2p) 1.07629 -0.06644 21 C 2 px Ryd( 3p) 0.00381 0.87347 22 C 2 py Val( 2p) 1.05660 -0.07074 23 C 2 py Ryd( 3p) 0.00476 1.15485 24 C 2 pz Val( 2p) 0.95018 -0.11875 25 C 2 pz Ryd( 3p) 0.00121 0.66762 26 C 2 dxy Ryd( 3d) 0.00086 2.41199 27 C 2 dxz Ryd( 3d) 0.00052 1.89781 28 C 2 dyz Ryd( 3d) 0.00061 1.86461 29 C 2 dx2y2 Ryd( 3d) 0.00069 2.36575 30 C 2 dz2 Ryd( 3d) 0.00034 2.27553 31 C 3 S Cor( 1S) 1.99906 -10.07520 32 C 3 S Val( 2S) 0.96891 -0.19985 33 C 3 S Ryd( 3S) 0.00054 1.21094 34 C 3 S Ryd( 4S) 0.00003 4.01403 35 C 3 px Val( 2p) 1.15985 -0.07493 36 C 3 px Ryd( 3p) 0.00491 0.98994 37 C 3 py Val( 2p) 1.08918 -0.06255 38 C 3 py Ryd( 3p) 0.00369 0.82010 39 C 3 pz Val( 2p) 0.98186 -0.12674 40 C 3 pz Ryd( 3p) 0.00039 0.61257 41 C 3 dxy Ryd( 3d) 0.00090 2.33840 42 C 3 dxz Ryd( 3d) 0.00033 1.81710 43 C 3 dyz Ryd( 3d) 0.00040 1.87615 44 C 3 dx2y2 Ryd( 3d) 0.00070 2.37936 45 C 3 dz2 Ryd( 3d) 0.00043 2.29668 46 C 4 S Cor( 1S) 1.99912 -10.06434 47 C 4 S Val( 2S) 0.96191 -0.19098 48 C 4 S Ryd( 3S) 0.00079 1.12519 49 C 4 S Ryd( 4S) 0.00004 4.10859 50 C 4 px Val( 2p) 1.17561 -0.06492 51 C 4 px Ryd( 3p) 0.00447 1.08353 52 C 4 py Val( 2p) 1.09253 -0.06787 53 C 4 py Ryd( 3p) 0.00496 1.00239 54 C 4 pz Val( 2p) 0.96028 -0.12675 55 C 4 pz Ryd( 3p) 0.00043 0.65503 56 C 4 dxy Ryd( 3d) 0.00077 2.38567 57 C 4 dxz Ryd( 3d) 0.00034 1.82077 58 C 4 dyz Ryd( 3d) 0.00048 1.87027 59 C 4 dx2y2 Ryd( 3d) 0.00064 2.43002 60 C 4 dz2 Ryd( 3d) 0.00042 2.28532 61 C 5 S Cor( 1S) 1.99886 -10.09188 62 C 5 S Val( 2S) 0.91864 -0.19002 63 C 5 S Ryd( 3S) 0.00121 1.06631 64 C 5 S Ryd( 4S) 0.00005 4.18699 65 C 5 px Val( 2p) 1.09529 -0.07541 66 C 5 px Ryd( 3p) 0.00342 1.13345 67 C 5 py Val( 2p) 1.09188 -0.10151 68 C 5 py Ryd( 3p) 0.00513 1.26137 69 C 5 pz Val( 2p) 1.03276 -0.13239 70 C 5 pz Ryd( 3p) 0.00044 0.69182 71 C 5 dxy Ryd( 3d) 0.00068 2.48652 72 C 5 dxz Ryd( 3d) 0.00058 1.89611 73 C 5 dyz Ryd( 3d) 0.00033 1.85384 74 C 5 dx2y2 Ryd( 3d) 0.00091 2.42840 75 C 5 dz2 Ryd( 3d) 0.00038 2.34853 76 C 6 S Cor( 1S) 1.99885 -10.09689 77 C 6 S Val( 2S) 0.91551 -0.18992 78 C 6 S Ryd( 3S) 0.00094 1.06651 79 C 6 S Ryd( 4S) 0.00005 4.17481 80 C 6 px Val( 2p) 1.07196 -0.08957 81 C 6 px Ryd( 3p) 0.00556 1.22489 82 C 6 py Val( 2p) 1.09668 -0.08317 83 C 6 py Ryd( 3p) 0.00516 1.15540 84 C 6 pz Val( 2p) 1.01439 -0.13107 85 C 6 pz Ryd( 3p) 0.00046 0.68859 86 C 6 dxy Ryd( 3d) 0.00096 2.45763 87 C 6 dxz Ryd( 3d) 0.00040 1.86797 88 C 6 dyz Ryd( 3d) 0.00054 1.87925 89 C 6 dx2y2 Ryd( 3d) 0.00060 2.45864 90 C 6 dz2 Ryd( 3d) 0.00038 2.35309 91 C 7 S Cor( 1S) 1.99900 -10.07366 92 C 7 S Val( 2S) 0.96470 -0.19164 93 C 7 S Ryd( 3S) 0.00066 1.15159 94 C 7 S Ryd( 4S) 0.00004 4.09141 95 C 7 px Val( 2p) 1.17208 -0.07415 96 C 7 px Ryd( 3p) 0.00503 1.05815 97 C 7 py Val( 2p) 1.07629 -0.06096 98 C 7 py Ryd( 3p) 0.00403 0.82948 99 C 7 pz Val( 2p) 0.96354 -0.12344 100 C 7 pz Ryd( 3p) 0.00045 0.61356 101 C 7 dxy Ryd( 3d) 0.00075 2.39571 102 C 7 dxz Ryd( 3d) 0.00038 1.81832 103 C 7 dyz Ryd( 3d) 0.00040 1.88748 104 C 7 dx2y2 Ryd( 3d) 0.00077 2.38373 105 C 7 dz2 Ryd( 3d) 0.00042 2.31290 106 H 8 S Val( 1S) 0.73083 0.09408 107 H 8 S Ryd( 2S) 0.00185 0.59028 108 C 9 S Cor( 1S) 1.99933 -10.22509 109 C 9 S Val( 2S) 0.84876 -0.22177 110 C 9 S Ryd( 3S) 0.00310 1.36834 111 C 9 S Ryd( 4S) 0.00019 3.50130 112 C 9 px Val( 2p) 0.82895 -0.02282 113 C 9 px Ryd( 3p) 0.01485 0.86855 114 C 9 py Val( 2p) 0.71264 -0.02401 115 C 9 py Ryd( 3p) 0.00955 0.88930 116 C 9 pz Val( 2p) 0.78624 -0.13091 117 C 9 pz Ryd( 3p) 0.00081 0.60775 118 C 9 dxy Ryd( 3d) 0.00175 2.55862 119 C 9 dxz Ryd( 3d) 0.00113 2.07462 120 C 9 dyz Ryd( 3d) 0.00155 1.96382 121 C 9 dx2y2 Ryd( 3d) 0.00311 2.51787 122 C 9 dz2 Ryd( 3d) 0.00040 2.38908 123 O 10 S Cor( 1S) 1.99980 -18.97118 124 O 10 S Val( 2S) 1.73793 -0.87262 125 O 10 S Ryd( 3S) 0.00789 1.90308 126 O 10 S Ryd( 4S) 0.00004 3.91904 127 O 10 px Val( 2p) 1.51145 -0.27542 128 O 10 px Ryd( 3p) 0.00227 1.58849 129 O 10 py Val( 2p) 1.43271 -0.28828 130 O 10 py Ryd( 3p) 0.00365 1.45096 131 O 10 pz Val( 2p) 1.79330 -0.29059 132 O 10 pz Ryd( 3p) 0.00218 1.12855 133 O 10 dxy Ryd( 3d) 0.00107 2.53933 134 O 10 dxz Ryd( 3d) 0.00054 2.01038 135 O 10 dyz Ryd( 3d) 0.00053 1.95311 136 O 10 dx2y2 Ryd( 3d) 0.00163 2.64474 137 O 10 dz2 Ryd( 3d) 0.00079 2.49960 138 C 11 S Cor( 1S) 1.99927 -10.10162 139 C 11 S Val( 2S) 1.05007 -0.24079 140 C 11 S Ryd( 3S) 0.00196 1.26331 141 C 11 S Ryd( 4S) 0.00003 4.27350 142 C 11 px Val( 2p) 0.86036 -0.04858 143 C 11 px Ryd( 3p) 0.00142 0.60185 144 C 11 py Val( 2p) 0.97214 -0.05587 145 C 11 py Ryd( 3p) 0.00309 0.72692 146 C 11 pz Val( 2p) 1.23353 -0.06581 147 C 11 pz Ryd( 3p) 0.00123 0.73244 148 C 11 dxy Ryd( 3d) 0.00124 2.17625 149 C 11 dxz Ryd( 3d) 0.00159 2.15790 150 C 11 dyz Ryd( 3d) 0.00059 1.90249 151 C 11 dx2y2 Ryd( 3d) 0.00110 2.25309 152 C 11 dz2 Ryd( 3d) 0.00095 2.16769 153 C 12 S Cor( 1S) 1.99945 -10.03985 154 C 12 S Val( 2S) 1.11743 -0.25189 155 C 12 S Ryd( 3S) 0.00038 1.26763 156 C 12 S Ryd( 4S) 0.00001 4.23949 157 C 12 px Val( 2p) 1.23773 -0.06644 158 C 12 px Ryd( 3p) 0.00125 0.69462 159 C 12 py Val( 2p) 1.08071 -0.06574 160 C 12 py Ryd( 3p) 0.00098 0.57041 161 C 12 pz Val( 2p) 1.25494 -0.06870 162 C 12 pz Ryd( 3p) 0.00096 0.63337 163 C 12 dxy Ryd( 3d) 0.00061 2.03684 164 C 12 dxz Ryd( 3d) 0.00087 2.13939 165 C 12 dyz Ryd( 3d) 0.00040 1.88797 166 C 12 dx2y2 Ryd( 3d) 0.00059 2.11958 167 C 12 dz2 Ryd( 3d) 0.00078 2.12737 168 H 13 S Val( 1S) 0.76383 0.09561 169 H 13 S Ryd( 2S) 0.00073 0.65468 170 H 14 S Val( 1S) 0.76183 0.10873 171 H 14 S Ryd( 2S) 0.00143 0.67269 172 H 15 S Val( 1S) 0.76183 0.10873 173 H 15 S Ryd( 2S) 0.00143 0.67269 174 H 16 S Val( 1S) 0.78252 0.10075 175 H 16 S Ryd( 2S) 0.00261 0.64814 176 H 17 S Val( 1S) 0.78252 0.10075 177 H 17 S Ryd( 2S) 0.00261 0.64814 178 O 18 S Cor( 1S) 1.99982 -18.88728 179 O 18 S Val( 2S) 1.73501 -0.89642 180 O 18 S Ryd( 3S) 0.00030 1.99453 181 O 18 S Ryd( 4S) 0.00008 3.51649 182 O 18 px Val( 2p) 1.63296 -0.27378 183 O 18 px Ryd( 3p) 0.00029 1.29590 184 O 18 py Val( 2p) 1.77009 -0.25402 185 O 18 py Ryd( 3p) 0.00112 1.21535 186 O 18 pz Val( 2p) 1.43177 -0.23206 187 O 18 pz Ryd( 3p) 0.00056 1.02645 188 O 18 dxy Ryd( 3d) 0.00383 2.24756 189 O 18 dxz Ryd( 3d) 0.00301 1.85379 190 O 18 dyz Ryd( 3d) 0.00089 1.83728 191 O 18 dx2y2 Ryd( 3d) 0.00375 2.13295 192 O 18 dz2 Ryd( 3d) 0.00116 2.03141 193 C 19 S Cor( 1S) 1.99931 -10.21655 194 C 19 S Val( 2S) 0.85935 -0.21851 195 C 19 S Ryd( 3S) 0.00294 1.49748 196 C 19 S Ryd( 4S) 0.00027 3.45477 197 C 19 px Val( 2p) 0.67453 -0.00252 198 C 19 px Ryd( 3p) 0.01048 0.91134 199 C 19 py Val( 2p) 0.87857 -0.02499 200 C 19 py Ryd( 3p) 0.01080 0.73808 201 C 19 pz Val( 2p) 0.77258 -0.12626 202 C 19 pz Ryd( 3p) 0.00076 0.60825 203 C 19 dxy Ryd( 3d) 0.00217 2.52923 204 C 19 dxz Ryd( 3d) 0.00199 2.10294 205 C 19 dyz Ryd( 3d) 0.00070 1.93501 206 C 19 dx2y2 Ryd( 3d) 0.00309 2.50560 207 C 19 dz2 Ryd( 3d) 0.00046 2.39171 208 O 20 S Cor( 1S) 1.99981 -18.98485 209 O 20 S Val( 2S) 1.70204 -0.88801 210 O 20 S Ryd( 3S) 0.00317 1.86221 211 O 20 S Ryd( 4S) 0.00004 3.81401 212 O 20 px Val( 2p) 1.33552 -0.27255 213 O 20 px Ryd( 3p) 0.00076 1.46493 214 O 20 py Val( 2p) 1.69550 -0.29463 215 O 20 py Ryd( 3p) 0.00229 1.23195 216 O 20 pz Val( 2p) 1.82532 -0.28828 217 O 20 pz Ryd( 3p) 0.00163 1.09016 218 O 20 dxy Ryd( 3d) 0.00144 2.53143 219 O 20 dxz Ryd( 3d) 0.00013 1.97456 220 O 20 dyz Ryd( 3d) 0.00129 1.88105 221 O 20 dx2y2 Ryd( 3d) 0.00090 2.26559 222 O 20 dz2 Ryd( 3d) 0.00076 2.19430 223 C 21 S Cor( 1S) 1.99922 -10.13265 224 C 21 S Val( 2S) 1.05134 -0.27998 225 C 21 S Ryd( 3S) 0.00303 1.26034 226 C 21 S Ryd( 4S) 0.00004 4.23291 227 C 21 px Val( 2p) 0.80932 -0.09019 228 C 21 px Ryd( 3p) 0.00157 0.76387 229 C 21 py Val( 2p) 1.05454 -0.10603 230 C 21 py Ryd( 3p) 0.00418 0.88508 231 C 21 pz Val( 2p) 1.20985 -0.10141 232 C 21 pz Ryd( 3p) 0.00109 0.69918 233 C 21 dxy Ryd( 3d) 0.00133 2.28605 234 C 21 dxz Ryd( 3d) 0.00089 1.81223 235 C 21 dyz Ryd( 3d) 0.00183 2.16869 236 C 21 dx2y2 Ryd( 3d) 0.00135 2.03604 237 C 21 dz2 Ryd( 3d) 0.00099 2.16852 238 C 22 S Cor( 1S) 1.99944 -10.05807 239 C 22 S Val( 2S) 1.11207 -0.26948 240 C 22 S Ryd( 3S) 0.00038 1.25348 241 C 22 S Ryd( 4S) 0.00001 4.22841 242 C 22 px Val( 2p) 1.13542 -0.08396 243 C 22 px Ryd( 3p) 0.00174 0.58680 244 C 22 py Val( 2p) 1.17768 -0.08656 245 C 22 py Ryd( 3p) 0.00133 0.59944 246 C 22 pz Val( 2p) 1.25672 -0.08932 247 C 22 pz Ryd( 3p) 0.00129 0.61373 248 C 22 dxy Ryd( 3d) 0.00088 2.22481 249 C 22 dxz Ryd( 3d) 0.00009 1.79982 250 C 22 dyz Ryd( 3d) 0.00114 2.18523 251 C 22 dx2y2 Ryd( 3d) 0.00036 1.92217 252 C 22 dz2 Ryd( 3d) 0.00076 2.11243 253 H 23 S Val( 1S) 0.76567 0.07390 254 H 23 S Ryd( 2S) 0.00085 0.63538 255 H 24 S Val( 1S) 0.75834 0.08964 256 H 24 S Ryd( 2S) 0.00137 0.64354 257 H 25 S Val( 1S) 0.75834 0.08964 258 H 25 S Ryd( 2S) 0.00137 0.64354 259 H 26 S Val( 1S) 0.78192 0.05314 260 H 26 S Ryd( 2S) 0.00249 0.69046 261 H 27 S Val( 1S) 0.78192 0.05314 262 H 27 S Ryd( 2S) 0.00249 0.69046 263 O 28 S Cor( 1S) 1.99980 -18.88763 264 O 28 S Val( 2S) 1.74681 -0.88462 265 O 28 S Ryd( 3S) 0.00707 2.16040 266 O 28 S Ryd( 4S) 0.00005 3.68066 267 O 28 px Val( 2p) 1.48523 -0.25736 268 O 28 px Ryd( 3p) 0.00386 1.54657 269 O 28 py Val( 2p) 1.77606 -0.27203 270 O 28 py Ryd( 3p) 0.00220 1.34854 271 O 28 pz Val( 2p) 1.45062 -0.24720 272 O 28 pz Ryd( 3p) 0.00086 1.06267 273 O 28 dxy Ryd( 3d) 0.00289 2.36541 274 O 28 dxz Ryd( 3d) 0.00187 1.87667 275 O 28 dyz Ryd( 3d) 0.00138 1.82872 276 O 28 dx2y2 Ryd( 3d) 0.00364 2.13962 277 O 28 dz2 Ryd( 3d) 0.00115 2.07830 278 H 29 S Val( 1S) 0.75125 0.08936 279 H 29 S Ryd( 2S) 0.00129 0.76654 280 H 30 S Val( 1S) 0.75772 0.07078 281 H 30 S Ryd( 2S) 0.00089 0.54363 282 H 31 S Val( 1S) 0.75629 0.07691 283 H 31 S Ryd( 2S) 0.00075 0.64987 284 H 32 S Val( 1S) 0.75186 0.07393 285 H 32 S Ryd( 2S) 0.00081 0.63267 286 H 33 S Val( 1S) 0.75186 0.07393 287 H 33 S Ryd( 2S) 0.00081 0.63267 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68772 1.99940 4.68125 0.00706 6.68772 C 2 -0.00403 1.99909 3.99165 0.01330 6.00403 C 3 -0.21117 1.99906 4.19979 0.01231 6.21117 C 4 -0.20280 1.99912 4.19034 0.01333 6.20280 C 5 -0.15055 1.99886 4.13856 0.01313 6.15055 C 6 -0.11244 1.99885 4.09854 0.01505 6.11244 C 7 -0.18856 1.99900 4.17661 0.01295 6.18856 H 8 0.26732 0.00000 0.73083 0.00185 0.73268 C 9 0.78763 1.99933 3.17659 0.03645 5.21237 O 10 -0.49578 1.99980 6.47539 0.02059 8.49578 C 11 -0.12857 1.99927 4.11609 0.01320 6.12857 C 12 -0.69709 1.99945 4.69081 0.00682 6.69709 H 13 0.23544 0.00000 0.76383 0.00073 0.76456 H 14 0.23674 0.00000 0.76183 0.00143 0.76326 H 15 0.23674 0.00000 0.76183 0.00143 0.76326 H 16 0.21487 0.00000 0.78252 0.00261 0.78513 H 17 0.21487 0.00000 0.78252 0.00261 0.78513 O 18 -0.58462 1.99982 6.56983 0.01498 8.58462 C 19 0.78199 1.99931 3.18503 0.03367 5.21801 O 20 -0.57060 1.99981 6.55838 0.01240 8.57060 C 21 -0.14056 1.99922 4.12505 0.01629 6.14056 C 22 -0.68931 1.99944 4.68189 0.00798 6.68931 H 23 0.23347 0.00000 0.76567 0.00085 0.76653 H 24 0.24029 0.00000 0.75834 0.00137 0.75971 H 25 0.24029 0.00000 0.75834 0.00137 0.75971 H 26 0.21558 0.00000 0.78192 0.00249 0.78442 H 27 0.21558 0.00000 0.78192 0.00249 0.78442 O 28 -0.48348 1.99980 6.45871 0.02497 8.48348 H 29 0.24746 0.00000 0.75125 0.00129 0.75254 H 30 0.24139 0.00000 0.75772 0.00089 0.75861 H 31 0.24296 0.00000 0.75629 0.00075 0.75704 H 32 0.24733 0.00000 0.75186 0.00081 0.75267 H 33 0.24733 0.00000 0.75186 0.00081 0.75267 ======================================================================= * Total * -0.00000 33.98864 91.71308 0.29828 126.00000 Natural Population -------------------------------------------------------- Core 33.98864 ( 99.9666% of 34) Valence 91.71308 ( 99.6881% of 92) Natural Minimal Basis 125.70172 ( 99.7633% of 126) Natural Rydberg Basis 0.29828 ( 0.2367% of 126) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.58) C 2 [core]2S( 0.91)2p( 3.08)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.23)3p( 0.01) C 5 [core]2S( 0.92)2p( 3.22)3p( 0.01) C 6 [core]2S( 0.92)2p( 3.18)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.21)3p( 0.01) H 8 1S( 0.73) C 9 [core]2S( 0.85)2p( 2.33)3p( 0.03)3d( 0.01) O 10 [core]2S( 1.74)2p( 4.74)3S( 0.01)3p( 0.01) C 11 [core]2S( 1.05)2p( 3.07)3p( 0.01)3d( 0.01) C 12 [core]2S( 1.12)2p( 3.57) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.78) H 17 1S( 0.78) O 18 [core]2S( 1.74)2p( 4.83)3d( 0.01) C 19 [core]2S( 0.86)2p( 2.33)3p( 0.02)3d( 0.01) O 20 [core]2S( 1.70)2p( 4.86) C 21 [core]2S( 1.05)2p( 3.07)3p( 0.01)3d( 0.01) C 22 [core]2S( 1.11)2p( 3.57) H 23 1S( 0.77) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.78) H 27 1S( 0.78) O 28 [core]2S( 1.75)2p( 4.71)3S( 0.01)3p( 0.01)3d( 0.01) H 29 1S( 0.75) H 30 1S( 0.76) H 31 1S( 0.76) H 32 1S( 0.75) H 33 1S( 0.75) 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) 1.90 120.97411 5.02589 17 37 0 9 10 8 0.44 2(2) 1.90 120.97411 5.02589 17 37 0 9 10 8 0.44 3(1) 1.80 120.69056 5.30944 17 37 0 9 6 9 0.44 4(2) 1.80 120.69056 5.30944 17 37 0 9 6 9 0.44 5(1) 1.70 121.46221 4.53779 17 35 0 11 3 7 0.44 6(2) 1.70 121.46221 4.53779 17 35 0 11 3 7 0.44 7(1) 1.60 123.29209 2.70791 17 38 0 8 0 7 0.44 8(2) 1.60 122.74011 3.25989 17 37 0 9 1 7 0.42 9(3) 1.60 123.31853 2.68147 17 38 0 8 0 7 0.39 10(4) 1.60 123.29209 2.70791 17 38 0 8 0 7 0.44 11(5) 1.60 123.31853 2.68147 17 38 0 8 0 7 0.39 12(1) 1.50 123.31853 2.68147 17 38 0 8 0 7 0.39 13(2) 1.50 123.29209 2.70791 17 38 0 8 0 7 0.44 14(3) 1.50 123.31853 2.68147 17 38 0 8 0 7 0.39 15(1) 1.60 123.31853 2.68147 17 38 0 8 0 7 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 33.98865 ( 99.967% of 34) Valence Lewis 89.32988 ( 97.098% of 92) ================== ============================ Total Lewis 123.31853 ( 97.872% of 126) ----------------------------------------------------- Valence non-Lewis 2.46781 ( 1.959% of 126) Rydberg non-Lewis 0.21367 ( 0.170% of 126) ================== ============================ Total non-Lewis 2.68147 ( 2.128% of 126) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) C 1 - C 2 ( 48.77%) 0.6984* C 1 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0003 0.5129 -0.0080 0.0003 -0.0006 -0.0021 0.8581 0.0019 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0194 -0.0105 ( 51.23%) 0.7158* C 2 s( 31.13%)p 2.21( 68.83%)d 0.00( 0.03%) -0.0001 0.5580 0.0038 -0.0015 -0.0030 -0.0010 -0.8296 0.0102 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0150 -0.0102 2. (1.99143) BD ( 1) C 1 - H 31 ( 62.13%) 0.7882* C 1 s( 24.76%)p 3.04( 75.18%)d 0.00( 0.06%) 0.0000 -0.4976 -0.0016 0.0002 0.8142 -0.0104 0.2976 0.0143 -0.0000 -0.0000 -0.0124 0.0000 -0.0000 -0.0173 0.0118 ( 37.87%) 0.6154* H 31 s(100.00%) -1.0000 -0.0003 3. (1.98134) BD ( 1) C 1 - H 32 ( 62.25%) 0.7890* C 1 s( 24.45%)p 3.09( 75.49%)d 0.00( 0.06%) -0.0000 0.4944 0.0022 0.0000 0.4100 -0.0062 -0.2950 -0.0145 -0.7068 0.0013 -0.0063 -0.0171 0.0100 0.0036 0.0127 ( 37.75%) 0.6144* H 32 s(100.00%) 1.0000 0.0006 4. (1.98134) BD ( 1) C 1 - H 33 ( 62.25%) 0.7890* C 1 s( 24.45%)p 3.09( 75.49%)d 0.00( 0.06%) -0.0000 0.4944 0.0022 0.0000 0.4100 -0.0062 -0.2950 -0.0145 0.7068 -0.0013 -0.0063 0.0171 -0.0100 0.0036 0.0127 ( 37.75%) 0.6144* H 33 s(100.00%) 1.0000 0.0006 5. (1.98075) BD ( 1) C 2 - C 3 ( 50.60%) 0.7113* C 2 s( 34.37%)p 1.91( 65.59%)d 0.00( 0.04%) -0.0001 0.5863 -0.0033 0.0007 0.7086 0.0153 0.3916 -0.0115 0.0000 0.0000 0.0152 0.0000 0.0000 0.0081 -0.0109 ( 49.40%) 0.7028* C 3 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0057 0.0012 -0.6901 0.0045 -0.4189 -0.0248 0.0000 0.0000 0.0142 0.0000 0.0000 0.0098 -0.0114 6. (1.97770) BD ( 1) C 2 - C 7 ( 50.46%) 0.7103* C 2 s( 34.46%)p 1.90( 65.50%)d 0.00( 0.04%) -0.0001 0.5870 -0.0012 0.0009 -0.7049 -0.0143 0.3972 -0.0133 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0075 -0.0109 ( 49.54%) 0.7039* C 7 s( 35.04%)p 1.85( 64.92%)d 0.00( 0.04%) -0.0001 0.5919 -0.0077 0.0009 0.6945 -0.0055 -0.4075 -0.0271 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0108 -0.0112 7. (1.61552) BD ( 2) C 2 - C 7 ( 49.49%) 0.7035* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0077 0.0000 -0.0104 0.0180 0.0000 0.0000 ( 50.51%) 0.7107* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0019 0.0000 0.0206 0.0014 0.0000 0.0000 8. (1.97975) BD ( 1) C 3 - C 4 ( 49.88%) 0.7062* C 3 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) 0.0001 -0.5901 0.0093 -0.0002 -0.0143 -0.0304 -0.8062 -0.0115 0.0000 0.0000 0.0023 0.0000 0.0000 0.0167 0.0110 ( 50.12%) 0.7080* C 4 s( 34.29%)p 1.91( 65.67%)d 0.00( 0.04%) 0.0001 -0.5855 0.0093 -0.0002 -0.0027 -0.0283 0.8097 0.0146 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0158 0.0107 9. (1.64559) BD ( 2) C 3 - C 4 ( 50.80%) 0.7128* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0077 0.0000 -0.0100 0.0158 0.0000 0.0000 ( 49.20%) 0.7014* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0045 0.0000 -0.0100 -0.0161 0.0000 0.0000 10. (1.98399) BD ( 1) C 3 - H 30 ( 62.16%) 0.7884* C 3 s( 30.39%)p 2.29( 69.55%)d 0.00( 0.06%) -0.0004 0.5512 0.0115 -0.0011 0.7227 -0.0074 -0.4160 0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0100 -0.0124 ( 37.84%) 0.6151* H 30 s(100.00%) 1.0000 0.0017 11. (1.97653) BD ( 1) C 4 - C 5 ( 48.84%) 0.6989* C 4 s( 33.20%)p 2.01( 66.76%)d 0.00( 0.04%) -0.0001 0.5761 -0.0077 0.0019 -0.7043 -0.0049 0.4138 0.0179 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0088 -0.0123 ( 51.16%) 0.7153* C 5 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0002 0.5931 -0.0071 0.0008 0.7047 0.0094 -0.3887 0.0067 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0077 -0.0108 12. (1.97318) BD ( 1) C 4 - H 29 ( 63.09%) 0.7943* C 4 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) -0.0002 0.5696 0.0109 -0.0016 0.7087 -0.0041 0.4146 -0.0286 0.0000 0.0000 0.0153 0.0000 0.0000 0.0094 -0.0118 ( 36.91%) 0.6075* H 29 s(100.00%) 1.0000 -0.0003 13. (1.97403) BD ( 1) C 5 - C 6 ( 50.19%) 0.7084* C 5 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) -0.0003 0.5985 -0.0050 0.0015 -0.7091 -0.0029 -0.3722 0.0045 0.0000 0.0000 0.0136 0.0000 0.0000 0.0092 -0.0115 ( 49.81%) 0.7058* C 6 s( 34.61%)p 1.89( 65.35%)d 0.00( 0.04%) -0.0001 0.5882 -0.0058 0.0011 0.6888 -0.0026 0.4230 0.0069 0.0000 0.0000 0.0152 0.0000 0.0000 0.0070 -0.0115 14. (1.62471) BD ( 2) C 5 - C 6 ( 50.76%) 0.7125* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0104 0.0000 -0.0102 -0.0088 0.0000 0.0000 ( 49.24%) 0.7017* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0102 0.0000 0.0140 0.0052 0.0000 0.0000 15. (1.98095) BD ( 1) C 5 - C 19 ( 53.15%) 0.7291* C 5 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.05%) -0.0002 0.5381 0.0061 -0.0024 0.0119 0.0029 0.8423 -0.0146 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0190 -0.0115 ( 46.85%) 0.6845* C 19 s( 40.43%)p 1.47( 59.50%)d 0.00( 0.08%) 0.0002 0.6354 0.0221 0.0034 0.0006 0.0005 -0.7713 0.0068 0.0000 0.0000 -0.0032 0.0000 0.0000 -0.0271 -0.0069 16. (1.97361) BD ( 1) C 6 - C 7 ( 51.59%) 0.7183* C 6 s( 36.57%)p 1.73( 63.39%)d 0.00( 0.03%) -0.0004 0.6048 -0.0038 0.0006 -0.0280 -0.0165 -0.7955 -0.0033 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0150 -0.0106 ( 48.41%) 0.6958* C 7 s( 33.94%)p 1.95( 66.01%)d 0.00( 0.05%) 0.0000 0.5825 -0.0093 0.0013 -0.0201 -0.0249 0.8118 0.0065 0.0000 0.0000 0.0013 0.0000 0.0000 -0.0181 -0.0118 17. (1.97885) BD ( 1) C 6 - C 9 ( 52.44%) 0.7242* C 6 s( 28.78%)p 2.47( 71.17%)d 0.00( 0.05%) -0.0001 0.5364 0.0054 -0.0021 -0.7237 0.0079 0.4331 -0.0140 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0073 -0.0117 ( 47.56%) 0.6896* C 9 s( 40.08%)p 1.49( 59.85%)d 0.00( 0.07%) 0.0000 0.6328 0.0196 0.0039 0.6892 -0.0196 -0.3508 0.0087 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0160 -0.0070 18. (1.98115) BD ( 1) C 7 - H 8 ( 63.52%) 0.7970* C 7 s( 30.99%)p 2.23( 68.96%)d 0.00( 0.05%) 0.0004 -0.5565 -0.0122 0.0017 0.7182 -0.0075 0.4167 -0.0113 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0098 0.0119 ( 36.48%) 0.6040* H 8 s(100.00%) -1.0000 -0.0036 19. (1.98630) BD ( 1) C 9 - O 10 ( 32.41%) 0.5693* C 9 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0001 -0.5277 -0.0063 0.0041 0.0531 -0.0115 -0.8462 -0.0201 0.0000 0.0000 0.0016 0.0000 0.0000 0.0409 0.0163 ( 67.59%) 0.8221* O 10 s( 17.61%)p 4.67( 82.32%)d 0.00( 0.06%) 0.0001 -0.4192 0.0192 -0.0002 0.1077 0.0000 0.9009 -0.0019 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0181 0.0148 20. (1.99607) BD ( 1) C 9 - O 18 ( 34.31%) 0.5858* C 9 s( 32.01%)p 2.12( 67.88%)d 0.00( 0.11%) 0.0000 -0.5646 0.0355 0.0041 0.7196 0.0651 0.3949 0.0272 0.0000 0.0000 -0.0273 0.0000 0.0000 -0.0165 0.0115 ( 65.69%) 0.8105* O 18 s( 36.72%)p 1.71( 62.96%)d 0.01( 0.32%) -0.0000 -0.6059 0.0095 0.0015 -0.6843 -0.0035 -0.4016 -0.0041 0.0000 0.0000 -0.0433 0.0000 0.0000 -0.0258 0.0266 21. (1.98060) BD ( 2) C 9 - O 18 ( 31.34%) 0.5598* C 9 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0255 0.0000 -0.0325 -0.0255 0.0000 0.0000 ( 68.66%) 0.8286* O 18 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0095 0.0000 0.0458 0.0249 0.0000 0.0000 22. (1.98295) BD ( 1) O 10 - C 11 ( 68.45%) 0.8274* O 10 s( 17.36%)p 4.76( 82.60%)d 0.00( 0.05%) 0.0001 -0.4157 0.0271 0.0012 0.8589 -0.0112 -0.2966 -0.0086 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0167 0.0131 ( 31.55%) 0.5617* C 11 s( 19.07%)p 4.23( 80.73%)d 0.01( 0.20%) -0.0002 -0.4357 0.0291 0.0030 -0.7521 -0.0194 0.4911 -0.0057 0.0000 -0.0000 0.0357 -0.0000 -0.0000 -0.0138 0.0228 23. (1.98917) BD ( 1) C 11 - C 12 ( 50.00%) 0.7071* C 11 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) 0.0000 0.5431 -0.0142 0.0012 0.2150 0.0007 0.8113 0.0029 0.0000 -0.0000 0.0085 -0.0000 -0.0000 -0.0171 -0.0094 ( 50.00%) 0.7071* C 12 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) 0.0003 0.5128 -0.0112 0.0013 -0.1461 -0.0059 -0.8456 -0.0072 -0.0000 0.0000 0.0056 -0.0000 -0.0000 -0.0172 -0.0107 24. (1.98666) BD ( 1) C 11 - H 16 ( 61.15%) 0.7820* C 11 s( 25.77%)p 2.88( 74.15%)d 0.00( 0.08%) 0.0000 0.5075 0.0136 0.0002 -0.4383 -0.0034 -0.2231 -0.0062 -0.7067 0.0093 0.0072 0.0198 0.0081 0.0049 0.0151 ( 38.85%) 0.6233* H 16 s(100.00%) 1.0000 0.0051 25. (1.98666) BD ( 1) C 11 - H 17 ( 61.15%) 0.7820* C 11 s( 25.77%)p 2.88( 74.15%)d 0.00( 0.08%) 0.0000 0.5075 0.0136 0.0002 -0.4383 -0.0034 -0.2231 -0.0062 0.7067 -0.0093 0.0072 -0.0198 -0.0081 0.0049 0.0151 ( 38.85%) 0.6233* H 17 s(100.00%) 1.0000 0.0051 26. (1.98179) BD ( 1) C 12 - H 13 ( 61.57%) 0.7847* C 12 s( 24.74%)p 3.04( 75.20%)d 0.00( 0.06%) -0.0001 0.4974 0.0025 -0.0004 -0.7523 0.0083 0.4311 0.0113 -0.0000 0.0000 -0.0178 -0.0000 -0.0000 0.0128 -0.0127 ( 38.43%) 0.6199* H 13 s(100.00%) 1.0000 -0.0002 27. (1.99062) BD ( 1) C 12 - H 14 ( 61.98%) 0.7873* C 12 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 0.4947 0.0030 -0.0004 0.4538 0.0001 0.2212 0.0112 0.7068 -0.0079 0.0043 0.0181 0.0082 0.0046 0.0134 ( 38.02%) 0.6166* H 14 s(100.00%) 1.0000 0.0017 28. (1.99062) BD ( 1) C 12 - H 15 ( 61.98%) 0.7873* C 12 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 0.4947 0.0030 -0.0004 0.4538 0.0001 0.2212 0.0112 -0.7068 0.0079 0.0043 -0.0181 -0.0082 0.0046 0.0134 ( 38.02%) 0.6166* H 15 s(100.00%) 1.0000 0.0017 29. (1.98594) BD ( 1) C 19 - O 20 ( 31.41%) 0.5605* C 19 s( 24.37%)p 3.09( 75.42%)d 0.01( 0.21%) 0.0002 -0.4936 -0.0027 0.0040 -0.7660 0.0047 -0.4068 -0.0436 0.0000 0.0000 -0.0333 0.0000 0.0000 -0.0273 0.0171 ( 68.59%) 0.8282* O 20 s( 24.26%)p 3.12( 75.67%)d 0.00( 0.07%) 0.0001 -0.4925 0.0039 -0.0010 0.7074 0.0022 0.5062 -0.0104 0.0000 0.0000 -0.0222 0.0000 0.0000 0.0046 0.0148 30. (1.98851) BD ( 1) C 19 - O 28 ( 34.44%) 0.5868* C 19 s( 34.98%)p 1.85( 64.89%)d 0.00( 0.12%) -0.0001 0.5905 -0.0345 -0.0048 -0.6402 -0.0373 0.4852 0.0480 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0093 -0.0105 ( 65.56%) 0.8097* O 28 s( 29.09%)p 2.43( 70.65%)d 0.01( 0.27%) -0.0001 0.5383 -0.0324 -0.0014 0.7932 0.0034 -0.2779 0.0009 0.0000 0.0000 -0.0388 0.0000 0.0000 0.0252 -0.0233 31. (1.97197) BD ( 2) C 19 - O 28 ( 30.17%) 0.5492* C 19 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0200 0.0000 -0.0396 0.0138 0.0000 0.0000 ( 69.83%) 0.8357* O 28 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0162 0.0000 0.0359 -0.0304 0.0000 0.0000 32. (1.98992) BD ( 1) O 20 - C 21 ( 66.96%) 0.8183* O 20 s( 25.39%)p 2.94( 74.54%)d 0.00( 0.07%) -0.0001 0.5037 -0.0112 -0.0002 0.7061 0.0063 -0.4968 0.0070 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0025 -0.0165 ( 33.04%) 0.5748* C 21 s( 19.06%)p 4.24( 80.73%)d 0.01( 0.21%) 0.0001 0.4354 -0.0312 -0.0038 -0.7925 -0.0123 0.4220 0.0320 0.0000 0.0000 -0.0303 0.0000 -0.0000 0.0253 -0.0236 33. (1.98976) BD ( 1) C 21 - C 22 ( 50.74%) 0.7123* C 21 s( 28.66%)p 2.49( 71.30%)d 0.00( 0.04%) 0.0000 0.5347 -0.0265 0.0018 0.6069 -0.0029 0.5871 -0.0055 -0.0000 -0.0000 0.0178 -0.0000 0.0000 0.0027 -0.0083 ( 49.26%) 0.7018* C 22 s( 26.56%)p 2.76( 73.40%)d 0.00( 0.04%) 0.0003 0.5152 -0.0143 0.0006 -0.6536 -0.0098 -0.5538 -0.0039 -0.0000 0.0000 0.0179 -0.0000 -0.0000 0.0030 -0.0105 34. (1.97323) BD ( 1) C 21 - H 26 ( 61.03%) 0.7812* C 21 s( 26.20%)p 2.81( 73.71%)d 0.00( 0.09%) 0.0001 0.5115 0.0191 0.0001 0.0212 0.0112 -0.4865 0.0215 0.7067 0.0078 -0.0002 0.0019 -0.0240 -0.0113 0.0132 ( 38.97%) 0.6243* H 26 s(100.00%) 1.0000 0.0047 35. (1.97323) BD ( 1) C 21 - H 27 ( 61.03%) 0.7812* C 21 s( 26.20%)p 2.81( 73.71%)d 0.00( 0.09%) 0.0001 0.5115 0.0191 0.0001 0.0212 0.0112 -0.4865 0.0215 -0.7067 -0.0078 -0.0002 -0.0019 0.0240 -0.0113 0.0132 ( 38.97%) 0.6243* H 27 s(100.00%) 1.0000 0.0047 36. (1.98223) BD ( 1) C 22 - H 23 ( 61.52%) 0.7843* C 22 s( 24.37%)p 3.10( 75.56%)d 0.00( 0.06%) -0.0001 0.4937 0.0037 -0.0003 0.7543 0.0073 -0.4317 0.0145 -0.0000 0.0000 -0.0201 -0.0000 -0.0000 0.0091 -0.0127 ( 38.48%) 0.6203* H 23 s(100.00%) 1.0000 0.0002 37. (1.98977) BD ( 1) C 22 - H 24 ( 62.09%) 0.7880* C 22 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) 0.0000 0.4953 0.0036 -0.0002 -0.0363 0.0101 0.5030 0.0053 -0.7068 0.0088 -0.0019 0.0022 -0.0197 -0.0062 0.0133 ( 37.91%) 0.6157* H 24 s(100.00%) 1.0000 0.0013 38. (1.98977) BD ( 1) C 22 - H 25 ( 62.09%) 0.7880* C 22 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) 0.0000 0.4953 0.0036 -0.0002 -0.0363 0.0101 0.5030 0.0053 0.7068 -0.0088 -0.0019 -0.0022 0.0197 -0.0062 0.0133 ( 37.91%) 0.6157* H 25 s(100.00%) 1.0000 0.0013 39. (1.99940) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 40. (1.99909) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 41. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 42. (1.99912) CR ( 1) C 4 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 43. (1.99886) CR ( 1) C 5 s(100.00%) 1.0000 0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 44. (1.99885) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 45. (1.99901) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 46. (1.99934) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 47. (1.99980) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 48. (1.99927) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 49. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99981) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99932) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 52. (1.99981) CR ( 1) O 20 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 53. (1.99922) CR ( 1) C 21 s(100.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 54. (1.99944) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0003 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 55. (1.99980) CR ( 1) O 28 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 56. (1.91801) LP ( 1) O 10 s( 65.11%)p 0.54( 34.86%)d 0.00( 0.03%) 0.0001 0.8069 0.0115 0.0001 0.4989 -0.0051 0.3156 -0.0072 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0080 0.0007 57. (1.79413) LP ( 2) O 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0092 0.0000 -0.0122 -0.0152 0.0000 0.0000 58. (1.97901) LP ( 1) O 18 s( 63.10%)p 0.58( 36.87%)d 0.00( 0.03%) -0.0004 0.7943 0.0045 0.0009 -0.5468 -0.0009 -0.2640 -0.0007 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0097 0.0102 59. (1.85180) LP ( 2) O 18 s( 0.15%)p99.99( 99.66%)d 1.25( 0.19%) -0.0001 0.0391 0.0003 0.0010 0.4794 -0.0029 -0.8756 0.0069 -0.0000 -0.0000 -0.0237 -0.0000 -0.0000 0.0368 -0.0006 60. (1.96861) LP ( 1) O 20 s( 50.33%)p 0.99( 49.63%)d 0.00( 0.03%) -0.0001 0.7095 0.0012 -0.0007 -0.0103 -0.0051 0.7044 0.0012 0.0000 0.0000 0.0009 0.0000 0.0000 0.0179 0.0049 61. (1.82657) LP ( 2) O 20 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0026 0.0000 -0.0016 -0.0260 0.0000 0.0000 62. (1.96340) LP ( 1) O 28 s( 57.51%)p 0.74( 42.46%)d 0.00( 0.03%) -0.0002 0.7583 0.0045 -0.0003 -0.3137 0.0046 0.5710 -0.0032 0.0000 0.0000 0.0143 0.0000 0.0000 0.0085 0.0085 63. (1.73720) LP ( 2) O 28 s( 13.51%)p 6.39( 86.35%)d 0.01( 0.14%) 0.0003 0.3670 0.0208 0.0021 -0.5181 0.0100 -0.7713 0.0075 -0.0000 -0.0000 -0.0110 -0.0000 -0.0000 -0.0348 -0.0100 64. (0.00239) RY*( 1) C 1 s( 0.02%)p99.99( 92.13%)d99.99( 7.85%) 0.0000 -0.0026 0.0124 0.0028 -0.0178 -0.9592 -0.0008 -0.0299 -0.0000 -0.0000 -0.2791 0.0000 0.0000 -0.0151 0.0186 65. (0.00053) RY*( 2) C 1 s( 0.00%)p 1.00( 40.72%)d 1.46( 59.28%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0154 0.6379 0.0000 -0.1480 0.7556 0.0000 -0.0000 66. (0.00033) RY*( 3) C 1 s( 13.85%)p 6.19( 85.68%)d 0.03( 0.47%) -0.0000 -0.0185 0.3716 0.0070 -0.0011 0.0273 0.0164 -0.9251 0.0000 -0.0000 0.0275 0.0000 -0.0000 -0.0383 0.0498 67. (0.00002) RY*( 4) C 1 s( 0.00%)p 1.00( 54.94%)d 0.82( 45.06%) 68. (0.00002) RY*( 5) C 1 s( 3.01%)p 0.09( 0.26%)d32.11( 96.73%) 69. (0.00001) RY*( 6) C 1 s( 0.09%)p86.41( 7.77%)d99.99( 92.14%) 70. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 4.42%)d21.63( 95.58%) 71. (0.00001) RY*( 8) C 1 s( 86.11%)p 0.16( 13.89%) 72. (0.00001) RY*( 9) C 1 s( 96.90%)p 0.00( 0.02%)d 0.03( 3.08%) 73. (0.00000) RY*(10) C 1 s( 0.05%)p 6.91( 0.37%)d99.99( 99.57%) 74. (0.00491) RY*( 1) C 2 s( 2.77%)p32.81( 90.86%)d 2.30( 6.37%) -0.0000 -0.0081 0.1662 0.0006 0.0015 -0.0030 -0.0212 -0.9530 -0.0000 -0.0000 -0.0094 -0.0000 -0.0000 0.2510 0.0240 75. (0.00354) RY*( 2) C 2 s( 0.14%)p99.99( 96.04%)d28.25( 3.82%) -0.0000 0.0003 0.0368 0.0005 -0.0163 0.9799 -0.0010 0.0057 0.0000 0.0000 -0.1950 0.0000 0.0000 0.0006 0.0131 76. (0.00149) RY*( 3) C 2 s( 0.00%)p 1.00( 77.44%)d 0.29( 22.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.8799 0.0000 0.1524 -0.4498 0.0000 0.0000 77. (0.00058) RY*( 4) C 2 s( 0.00%)p 1.00( 2.14%)d45.72( 97.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 -0.1461 0.0000 0.9880 0.0494 0.0000 0.0000 78. (0.00035) RY*( 5) C 2 s( 60.28%)p 0.06( 3.37%)d 0.60( 36.35%) 0.0000 0.0029 0.7751 0.0454 0.0169 -0.1465 0.0080 0.1088 0.0000 0.0000 -0.5830 0.0000 0.0000 -0.1308 0.0812 79. (0.00024) RY*( 6) C 2 s( 35.34%)p 0.07( 2.40%)d 1.76( 62.26%) 0.0000 0.0011 0.5945 -0.0057 -0.0192 0.1334 0.0059 0.0762 0.0000 0.0000 0.7857 0.0000 0.0000 -0.0723 -0.0049 80. (0.00011) RY*( 7) C 2 s( 0.00%)p 1.00( 20.46%)d 3.89( 79.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 0.4522 0.0000 0.0223 0.8916 0.0000 0.0000 81. (0.00006) RY*( 8) C 2 s( 16.12%)p 0.38( 6.17%)d 4.82( 77.71%) 82. (0.00004) RY*( 9) C 2 s( 57.80%)p 0.02( 1.21%)d 0.71( 40.99%) 83. (0.00001) RY*(10) C 2 s( 27.59%)p 0.00( 0.02%)d 2.62( 72.39%) 84. (0.00499) RY*( 1) C 3 s( 0.06%)p99.99( 92.59%)d99.99( 7.35%) -0.0000 -0.0136 0.0197 -0.0003 0.0238 0.8324 -0.0164 -0.4819 0.0000 0.0000 0.2396 0.0000 0.0000 -0.1259 0.0159 85. (0.00244) RY*( 2) C 3 s( 0.18%)p99.99( 97.11%)d14.91( 2.71%) -0.0000 -0.0060 0.0371 0.0202 -0.0158 0.4941 -0.0223 0.8522 0.0000 0.0000 0.0717 0.0000 0.0000 0.1481 0.0034 86. (0.00050) RY*( 3) C 3 s( 0.00%)p 1.00( 2.51%)d38.84( 97.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.1582 0.0000 0.5358 0.8293 0.0000 0.0000 87. (0.00034) RY*( 4) C 3 s( 0.00%)p 1.00( 87.35%)d 0.14( 12.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.9346 0.0000 -0.1897 0.3008 0.0000 0.0000 88. (0.00028) RY*( 5) C 3 s( 93.88%)p 0.01( 0.59%)d 0.06( 5.53%) 0.0000 0.0021 0.9651 0.0855 -0.0099 -0.0301 0.0165 -0.0681 0.0000 0.0000 0.0147 0.0000 0.0000 0.2341 -0.0165 89. (0.00007) RY*( 6) C 3 s( 4.44%)p 0.54( 2.40%)d20.99( 93.16%) 90. (0.00004) RY*( 7) C 3 s( 57.77%)p 0.00( 0.09%)d 0.73( 42.14%) 91. (0.00002) RY*( 8) C 3 s( 1.65%)p 4.41( 7.30%)d55.08( 91.05%) 92. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.18%)d 8.83( 89.82%) 93. (0.00001) RY*(10) C 3 s( 42.07%)p 0.00( 0.01%)d 1.38( 57.92%) 94. (0.00472) RY*( 1) C 4 s( 0.10%)p99.99( 94.29%)d57.03( 5.61%) 0.0000 -0.0010 0.0311 0.0039 -0.0242 -0.7571 -0.0183 -0.6073 -0.0000 -0.0000 0.1972 -0.0000 -0.0000 0.1301 -0.0182 95. (0.00276) RY*( 2) C 4 s( 1.49%)p64.76( 96.38%)d 1.43( 2.13%) -0.0000 -0.0174 0.1198 0.0151 -0.0252 0.6121 0.0187 -0.7669 -0.0000 -0.0000 -0.1003 -0.0000 -0.0000 0.1050 0.0148 96. (0.00062) RY*( 3) C 4 s( 0.00%)p 1.00( 10.49%)d 8.53( 89.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.3238 0.0000 -0.4741 0.8187 0.0000 0.0000 97. (0.00044) RY*( 4) C 4 s( 97.18%)p 0.02( 1.93%)d 0.01( 0.89%) 0.0000 0.0056 0.9829 0.0751 -0.0078 -0.0549 -0.0130 0.1268 0.0000 0.0000 -0.0364 0.0000 0.0000 0.0840 -0.0220 98. (0.00043) RY*( 5) C 4 s( 0.00%)p 1.00( 76.15%)d 0.31( 23.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8726 0.0000 -0.1849 -0.4521 0.0000 0.0000 99. (0.00010) RY*( 6) C 4 s( 1.22%)p 1.40( 1.70%)d79.90( 97.08%) 100. (0.00004) RY*( 7) C 4 s( 0.00%)p 1.00( 13.40%)d 6.46( 86.60%) 101. (0.00004) RY*( 8) C 4 s( 71.59%)p 0.00( 0.05%)d 0.40( 28.35%) 102. (0.00004) RY*( 9) C 4 s( 0.06%)p91.56( 5.64%)d99.99( 94.30%) 103. (0.00001) RY*(10) C 4 s( 28.41%)p 0.00( 0.08%)d 2.52( 71.51%) 104. (0.00526) RY*( 1) C 5 s( 0.11%)p99.99( 94.01%)d55.04( 5.88%) 0.0000 -0.0009 0.0324 0.0040 0.0019 -0.0686 -0.0218 -0.9669 -0.0000 -0.0000 0.0129 -0.0000 -0.0000 -0.2419 -0.0106 105. (0.00340) RY*( 2) C 5 s( 1.33%)p73.17( 97.60%)d 0.80( 1.07%) 0.0000 0.0058 0.1153 -0.0021 0.0067 -0.9855 0.0002 0.0694 -0.0000 -0.0000 -0.1022 -0.0000 -0.0000 0.0124 -0.0088 106. (0.00110) RY*( 3) C 5 s( 91.71%)p 0.01( 0.78%)d 0.08( 7.50%) 0.0000 0.0045 0.9572 0.0296 0.0057 0.0860 -0.0082 0.0184 0.0000 0.0000 0.2624 0.0000 0.0000 0.0429 0.0658 107. (0.00076) RY*( 4) C 5 s( 0.00%)p 1.00( 14.52%)d 5.89( 85.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 -0.3808 0.0000 0.9243 0.0224 0.0000 0.0000 108. (0.00036) RY*( 5) C 5 s( 0.00%)p 1.00( 78.80%)d 0.27( 21.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.8877 0.0000 0.3723 -0.2709 0.0000 0.0000 109. (0.00029) RY*( 6) C 5 s( 0.00%)p 1.00( 6.70%)d13.92( 93.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.2588 0.0000 0.0832 0.9623 0.0000 0.0000 110. (0.00021) RY*( 7) C 5 s( 6.69%)p 0.25( 1.68%)d13.70( 91.63%) 0.0000 0.0020 0.2468 0.0773 -0.0192 0.1256 -0.0041 0.0252 -0.0000 -0.0000 -0.9425 -0.0000 -0.0000 -0.1548 0.0639 111. (0.00011) RY*( 8) C 5 s( 7.53%)p 0.71( 5.35%)d11.57( 87.12%) -0.0000 0.0035 -0.0232 0.2734 -0.0009 0.0033 0.0179 -0.2307 0.0000 0.0000 -0.1256 0.0000 0.0000 0.9059 0.1863 112. (0.00004) RY*( 9) C 5 s( 73.46%)p 0.01( 0.64%)d 0.35( 25.89%) 113. (0.00001) RY*(10) C 5 s( 19.19%)p 0.00( 0.02%)d 4.21( 80.78%) 114. (0.00616) RY*( 1) C 6 s( 0.41%)p99.99( 94.59%)d12.05( 5.00%) -0.0000 -0.0021 0.0638 0.0084 -0.0185 -0.7915 0.0141 0.5647 -0.0000 -0.0000 0.2078 -0.0000 -0.0000 -0.0811 0.0145 115. (0.00448) RY*( 2) C 6 s( 0.83%)p99.99( 98.33%)d 1.01( 0.84%) -0.0000 -0.0080 0.0904 0.0062 0.0081 -0.5716 0.0066 -0.8103 -0.0000 -0.0000 0.0303 -0.0000 -0.0000 0.0861 0.0065 116. (0.00087) RY*( 3) C 6 s( 89.17%)p 0.01( 0.64%)d 0.11( 10.19%) -0.0000 0.0031 0.9440 0.0233 0.0111 0.0777 0.0010 0.0152 0.0000 0.0000 -0.1465 0.0000 0.0000 -0.2834 0.0098 117. (0.00083) RY*( 4) C 6 s( 0.00%)p 1.00( 21.48%)d 3.66( 78.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.4632 0.0000 0.4502 0.7633 0.0000 0.0000 118. (0.00038) RY*( 5) C 6 s( 0.00%)p 1.00( 71.46%)d 0.40( 28.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.8454 0.0000 -0.4830 -0.2281 0.0000 0.0000 119. (0.00028) RY*( 6) C 6 s( 0.00%)p 1.00( 7.08%)d13.12( 92.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 0.2659 0.0000 0.7509 -0.6045 0.0000 0.0000 120. (0.00018) RY*( 7) C 6 s( 9.11%)p 0.23( 2.08%)d 9.75( 88.80%) 0.0000 0.0037 0.2977 -0.0496 -0.0118 0.1393 -0.0150 0.0327 0.0000 0.0000 0.6258 0.0000 0.0000 0.7043 0.0192 121. (0.00010) RY*( 8) C 6 s( 3.36%)p 1.27( 4.27%)d27.47( 92.37%) -0.0000 0.0039 -0.0885 0.1606 -0.0149 0.1439 0.0104 -0.1471 -0.0000 -0.0000 0.7136 -0.0000 -0.0000 -0.6124 0.1988 122. (0.00005) RY*( 9) C 6 s( 69.44%)p 0.00( 0.16%)d 0.44( 30.40%) 123. (0.00001) RY*(10) C 6 s( 27.71%)p 0.00( 0.02%)d 2.61( 72.27%) 124. (0.00482) RY*( 1) C 7 s( 0.07%)p99.99( 94.66%)d72.89( 5.27%) -0.0000 0.0135 0.0218 -0.0080 0.0196 0.9371 0.0198 0.2601 0.0000 0.0000 0.1987 0.0000 0.0000 0.1137 -0.0160 125. (0.00320) RY*( 2) C 7 s( 0.05%)p99.99( 97.73%)d49.10( 2.23%) 0.0000 -0.0012 0.0212 -0.0016 -0.0234 0.2872 0.0139 -0.9455 -0.0000 -0.0000 -0.0349 -0.0000 -0.0000 -0.1449 0.0065 126. (0.00059) RY*( 3) C 7 s( 0.00%)p 1.00( 39.93%)d 1.50( 60.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.6319 0.0000 -0.2966 0.7160 0.0000 0.0000 127. (0.00039) RY*( 4) C 7 s( 0.00%)p 1.00( 54.13%)d 0.85( 45.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 -0.7357 0.0000 -0.5203 0.4336 0.0000 0.0000 128. (0.00037) RY*( 5) C 7 s( 95.60%)p 0.01( 0.49%)d 0.04( 3.91%) -0.0000 0.0013 0.9694 0.1273 0.0159 -0.0653 0.0100 -0.0181 0.0000 0.0000 0.1786 0.0000 0.0000 0.0838 -0.0127 129. (0.00010) RY*( 6) C 7 s( 0.14%)p 7.93( 1.09%)d99.99( 98.77%) 130. (0.00004) RY*( 7) C 7 s( 69.54%)p 0.00( 0.03%)d 0.44( 30.42%) 131. (0.00003) RY*( 8) C 7 s( 5.31%)p 1.12( 5.95%)d16.72( 88.74%) 132. (0.00002) RY*( 9) C 7 s( 0.00%)p 1.00( 5.98%)d15.72( 94.02%) 133. (0.00001) RY*(10) C 7 s( 29.33%)p 0.01( 0.15%)d 2.40( 70.52%) 134. (0.00186) RY*( 1) H 8 s(100.00%) -0.0036 1.0000 135. (0.01723) RY*( 1) C 9 s( 6.71%)p13.88( 93.11%)d 0.03( 0.19%) -0.0000 0.0328 0.2561 -0.0203 -0.0483 0.7526 -0.0514 0.5997 0.0000 0.0000 0.0315 0.0000 0.0000 -0.0237 -0.0182 136. (0.00557) RY*( 2) C 9 s( 3.38%)p20.43( 69.09%)d 8.14( 27.52%) 0.0000 0.0246 0.1822 -0.0026 -0.0127 0.4931 0.0162 -0.6689 -0.0000 -0.0000 -0.1525 -0.0000 -0.0000 0.5008 0.0339 137. (0.00284) RY*( 3) C 9 s( 2.42%)p10.23( 24.70%)d30.17( 72.88%) -0.0000 0.0064 0.1387 -0.0698 0.0131 0.2475 -0.0346 -0.4294 -0.0000 -0.0000 0.4253 -0.0000 -0.0000 -0.7284 -0.1317 138. (0.00223) RY*( 4) C 9 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 -0.0371 0.0000 0.5456 0.8364 0.0000 0.0000 139. (0.00083) RY*( 5) C 9 s( 0.00%)p 1.00( 28.69%)d 2.49( 71.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0257 0.5350 0.0000 0.7174 -0.4454 0.0000 0.0000 140. (0.00078) RY*( 6) C 9 s( 54.78%)p 0.09( 5.09%)d 0.73( 40.12%) -0.0000 -0.0052 0.7401 -0.0020 -0.0399 -0.2205 -0.0146 -0.0231 0.0000 0.0000 -0.5772 0.0000 0.0000 -0.2603 0.0169 141. (0.00038) RY*( 7) C 9 s( 35.77%)p 0.23( 8.19%)d 1.57( 56.04%) 0.0000 -0.0135 0.5483 -0.2384 0.0081 -0.2733 0.0221 0.0816 0.0000 0.0000 0.6289 0.0000 0.0000 0.3789 -0.1460 142. (0.00016) RY*( 8) C 9 s( 75.45%)p 0.00( 0.12%)d 0.32( 24.43%) 0.0000 0.0089 0.1782 0.8501 -0.0044 -0.0332 0.0068 -0.0054 0.0000 0.0000 0.2463 0.0000 0.0000 0.0104 0.4284 143. (0.00015) RY*( 9) C 9 s( 0.00%)p 1.00( 71.20%)d 0.40( 28.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.8437 0.0000 -0.4320 0.3185 0.0000 0.0000 144. (0.00002) RY*(10) C 9 s( 21.55%)p 0.00( 0.02%)d 3.64( 78.43%) 145. (0.01163) RY*( 1) O 10 s( 59.74%)p 0.56( 33.49%)d 0.11( 6.77%) 0.0000 0.0066 0.7728 -0.0069 -0.0389 -0.3428 -0.0100 -0.4645 0.0000 0.0000 -0.1178 0.0000 0.0000 -0.1715 0.1563 146. (0.00208) RY*( 2) O 10 s( 0.00%)p 1.00( 97.32%)d 0.03( 2.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.9865 0.0000 -0.1371 0.0895 0.0000 0.0000 147. (0.00164) RY*( 3) O 10 s( 3.84%)p23.32( 89.62%)d 1.70( 6.53%) -0.0000 0.0021 0.1830 0.0704 -0.0064 -0.5726 0.0062 0.7538 0.0000 0.0000 0.1192 0.0000 0.0000 -0.2164 -0.0656 148. (0.00067) RY*( 4) O 10 s( 6.93%)p 5.98( 41.42%)d 7.45( 51.65%) 0.0000 -0.0046 0.2564 0.0598 -0.0073 0.5405 -0.0070 0.3493 0.0000 0.0000 -0.6186 0.0000 0.0000 -0.3501 0.1059 149. (0.00038) RY*( 5) O 10 s( 26.18%)p 0.58( 15.20%)d 2.24( 58.62%) 0.0000 0.0111 0.4991 0.1123 0.0050 0.2892 -0.0166 0.2609 0.0000 0.0000 0.1829 0.0000 0.0000 0.7355 -0.1083 150. (0.00025) RY*( 6) O 10 s( 0.00%)p 1.00( 1.03%)d96.12( 98.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1003 0.0000 0.9374 0.3332 0.0000 0.0000 151. (0.00013) RY*( 7) O 10 s( 6.35%)p 2.78( 17.67%)d11.97( 75.98%) -0.0000 0.0041 0.2170 -0.1279 -0.0047 0.4198 0.0170 0.0141 0.0000 0.0000 0.7096 0.0000 0.0000 -0.4916 -0.1211 152. (0.00008) RY*( 8) O 10 s( 0.00%)p 1.00( 1.69%)d58.18( 98.31%) 153. (0.00004) RY*( 9) O 10 s( 31.00%)p 0.08( 2.56%)d 2.14( 66.44%) 154. (0.00001) RY*(10) O 10 s( 65.87%)p 0.00( 0.26%)d 0.51( 33.86%) 155. (0.00301) RY*( 1) C 11 s( 2.09%)p46.30( 96.84%)d 0.51( 1.07%) -0.0000 0.0026 0.1428 0.0229 -0.0034 0.1324 -0.0020 0.9751 0.0000 -0.0000 0.0940 -0.0000 -0.0000 0.0327 0.0279 156. (0.00148) RY*( 2) C 11 s( 0.00%)p 1.00( 69.04%)d 0.45( 30.96%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0278 0.8305 0.0000 0.5171 0.2052 0.0000 0.0000 157. (0.00140) RY*( 3) C 11 s( 43.23%)p 0.19( 8.27%)d 1.12( 48.49%) 0.0000 0.0023 0.6559 -0.0455 0.0276 0.2307 0.0154 -0.1688 -0.0000 0.0000 0.2012 0.0000 0.0000 0.6659 0.0314 158. (0.00126) RY*( 4) C 11 s( 14.31%)p 5.49( 78.59%)d 0.50( 7.10%) -0.0000 0.0064 0.3727 -0.0640 0.0183 -0.8815 0.0007 0.0920 -0.0000 0.0000 -0.2569 0.0000 0.0000 0.0369 -0.0608 159. (0.00076) RY*( 5) C 11 s( 0.00%)p 1.00( 6.76%)d13.80( 93.24%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0081 -0.2598 0.0000 0.6863 -0.6793 0.0000 0.0000 160. (0.00045) RY*( 6) C 11 s( 2.61%)p 2.10( 5.49%)d35.14( 91.90%) -0.0000 0.0056 0.1616 0.0014 0.0476 -0.2167 -0.0261 -0.0707 -0.0000 0.0000 0.8303 0.0000 0.0000 -0.3686 0.3061 161. (0.00008) RY*( 7) C 11 s( 46.53%)p 0.18( 8.43%)d 0.97( 45.03%) 162. (0.00002) RY*( 8) C 11 s( 0.00%)p 1.00( 24.29%)d 3.12( 75.71%) 163. (0.00001) RY*( 9) C 11 s( 89.22%)p 0.03( 2.64%)d 0.09( 8.13%) 164. (0.00001) RY*(10) C 11 s( 1.86%)p 0.09( 0.17%)d52.69( 97.97%) 165. (0.00144) RY*( 1) C 12 s( 0.90%)p99.99( 91.37%)d 8.59( 7.73%) 0.0000 -0.0039 0.0945 0.0070 -0.0114 -0.8627 0.0006 0.4115 0.0000 -0.0000 0.2643 0.0000 0.0000 0.0653 0.0563 166. (0.00114) RY*( 2) C 12 s( 0.00%)p 1.00( 73.14%)d 0.37( 26.86%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0209 0.8550 -0.0000 -0.2333 -0.4628 -0.0000 -0.0000 167. (0.00039) RY*( 3) C 12 s( 32.65%)p 1.87( 60.92%)d 0.20( 6.44%) -0.0000 -0.0089 0.5703 -0.0333 0.0031 0.3203 -0.0210 0.7114 0.0000 -0.0000 -0.2322 0.0000 0.0000 -0.0876 -0.0526 168. (0.00017) RY*( 4) C 12 s( 55.92%)p 0.64( 35.70%)d 0.15( 8.38%) 0.0000 0.0088 0.7234 0.1894 0.0016 -0.2481 0.0067 -0.5435 -0.0000 0.0000 -0.1564 -0.0000 -0.0000 -0.2364 -0.0584 169. (0.00004) RY*( 5) C 12 s( 5.54%)p 1.42( 7.87%)d15.64( 86.59%) 170. (0.00000) RY*( 6) C 12 s( 97.62%)p 0.02( 2.02%)d 0.00( 0.36%) 171. (0.00001) RY*( 7) C 12 s( 0.00%)p 1.00( 6.95%)d13.39( 93.05%) 172. (0.00001) RY*( 8) C 12 s( 0.00%)p 1.00( 19.99%)d 4.00( 80.01%) 173. (0.00001) RY*( 9) C 12 s( 7.22%)p 0.24( 1.71%)d12.61( 91.06%) 174. (0.00000) RY*(10) C 12 s( 0.16%)p 3.54( 0.55%)d99.99( 99.29%) 175. (0.00073) RY*( 1) H 13 s(100.00%) 0.0002 1.0000 176. (0.00143) RY*( 1) H 14 s(100.00%) -0.0017 1.0000 177. (0.00143) RY*( 1) H 15 s(100.00%) -0.0017 1.0000 178. (0.00263) RY*( 1) H 16 s(100.00%) -0.0051 1.0000 179. (0.00263) RY*( 1) H 17 s(100.00%) -0.0051 1.0000 180. (0.00121) RY*( 1) O 18 s( 1.87%)p51.99( 97.41%)d 0.38( 0.71%) -0.0000 0.0031 0.1016 0.0917 0.0106 0.3869 -0.0048 -0.9079 -0.0000 -0.0000 -0.0292 -0.0000 -0.0000 -0.0773 0.0177 181. (0.00055) RY*( 2) O 18 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0118 0.9973 0.0000 0.0115 0.0716 0.0000 0.0000 182. (0.00024) RY*( 3) O 18 s( 55.83%)p 0.01( 0.37%)d 0.78( 43.79%) 0.0000 -0.0059 0.6753 -0.3198 -0.0241 -0.0431 0.0133 -0.0337 0.0000 0.0000 0.0120 0.0000 0.0000 0.6468 -0.1394 183. (0.00012) RY*( 4) O 18 s( 1.87%)p31.46( 58.73%)d21.11( 39.41%) -0.0000 0.0132 0.0729 0.1148 0.0242 -0.7193 0.0291 -0.2616 -0.0000 -0.0000 -0.5862 -0.0000 -0.0000 -0.0215 0.2235 184. (0.00008) RY*( 5) O 18 s( 32.70%)p 0.21( 6.73%)d 1.85( 60.58%) 185. (0.00005) RY*( 6) O 18 s( 85.70%)p 0.13( 11.29%)d 0.04( 3.01%) 186. (0.00002) RY*( 7) O 18 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 187. (0.00000) RY*( 8) O 18 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 188. (0.00001) RY*( 9) O 18 s( 19.39%)p 1.23( 23.91%)d 2.92( 56.70%) 189. (0.00001) RY*(10) O 18 s( 2.68%)p 0.78( 2.08%)d35.59( 95.25%) 190. (0.01255) RY*( 1) C 19 s( 9.30%)p 9.41( 87.50%)d 0.34( 3.20%) 0.0000 0.0539 0.2970 -0.0438 -0.0112 0.6337 0.0525 -0.6860 0.0000 0.0000 -0.1083 0.0000 0.0000 -0.1423 0.0003 191. (0.00829) RY*( 2) C 19 s( 0.33%)p99.99( 72.74%)d81.44( 26.93%) 0.0000 0.0134 0.0169 0.0533 0.0299 -0.6870 0.0235 -0.5040 -0.0000 -0.0000 -0.1536 -0.0000 -0.0000 -0.4827 0.1129 192. (0.00269) RY*( 3) C 19 s( 3.45%)p 7.17( 24.69%)d20.86( 71.86%) 0.0000 -0.0146 -0.0899 0.1617 0.0330 0.2713 0.0111 0.4148 -0.0000 -0.0000 -0.6042 -0.0000 -0.0000 -0.5730 0.1586 193. (0.00236) RY*( 4) C 19 s( 0.00%)p 1.00( 5.82%)d16.17( 94.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0339 -0.2389 0.0000 0.9703 -0.0185 0.0000 0.0000 194. (0.00124) RY*( 5) C 19 s( 55.54%)p 0.17( 9.42%)d 0.63( 35.03%) 0.0000 -0.0122 0.7450 0.0166 -0.0328 -0.0365 0.0266 0.3019 0.0000 0.0000 0.4366 0.0000 0.0000 -0.3928 -0.0741 195. (0.00077) RY*( 6) C 19 s( 0.00%)p 1.00( 14.30%)d 5.99( 85.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0233 -0.3775 0.0000 -0.0745 0.9227 0.0000 0.0000 196. (0.00025) RY*( 7) C 19 s( 56.51%)p 0.03( 1.43%)d 0.74( 42.06%) 0.0000 0.0069 0.4233 0.6212 0.0009 -0.1189 0.0024 -0.0132 -0.0000 -0.0000 -0.2820 -0.0000 -0.0000 0.4450 0.3782 197. (0.00015) RY*( 8) C 19 s( 42.20%)p 0.10( 4.08%)d 1.27( 53.72%) -0.0000 0.0180 -0.4021 0.5099 -0.0140 0.1897 0.0080 -0.0677 0.0000 0.0000 0.5708 0.0000 0.0000 -0.2481 0.3870 198. (0.00011) RY*( 9) C 19 s( 0.00%)p 1.00( 80.05%)d 0.25( 19.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 0.8945 0.0000 0.2268 0.3847 0.0000 0.0000 199. (0.00002) RY*(10) C 19 s( 32.89%)p 0.01( 0.32%)d 2.03( 66.78%) 200. (0.00332) RY*( 1) O 20 s( 96.35%)p 0.00( 0.16%)d 0.04( 3.49%) 0.0000 0.0080 0.9815 -0.0013 0.0078 -0.0242 -0.0058 0.0308 0.0000 0.0000 0.0706 0.0000 0.0000 -0.1714 0.0223 201. (0.00224) RY*( 2) O 20 s( 0.57%)p99.99( 93.19%)d10.92( 6.24%) -0.0000 -0.0110 0.0027 0.0747 0.0049 0.2547 0.0068 0.9311 0.0000 0.0000 0.1426 0.0000 0.0000 0.1975 -0.0550 202. (0.00168) RY*( 3) O 20 s( 0.00%)p 1.00( 96.43%)d 0.04( 3.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.9820 0.0000 0.1185 -0.1471 0.0000 0.0000 203. (0.00060) RY*( 4) O 20 s( 0.11%)p99.99( 90.95%)d80.94( 8.94%) 0.0000 0.0041 0.0013 0.0330 0.0029 0.9098 0.0041 -0.2861 0.0000 0.0000 0.2935 0.0000 0.0000 -0.0538 -0.0182 204. (0.00010) RY*( 5) O 20 s( 0.00%)p 1.00( 1.86%)d52.72( 98.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.1364 0.0000 0.9836 -0.1184 0.0000 0.0000 205. (0.00003) RY*( 6) O 20 s( 0.58%)p18.56( 10.77%)d99.99( 88.65%) 206. (0.00003) RY*( 7) O 20 s( 98.58%)p 0.01( 0.68%)d 0.01( 0.73%) 207. (0.00003) RY*( 8) O 20 s( 2.78%)p 1.47( 4.09%)d33.54( 93.13%) 208. (0.00002) RY*( 9) O 20 s( 0.00%)p 1.00( 1.77%)d55.38( 98.23%) 209. (0.00000) RY*(10) O 20 s( 1.05%)p 0.29( 0.31%)d93.82( 98.64%) 210. (0.00220) RY*( 1) C 21 s( 3.06%)p31.31( 95.83%)d 0.36( 1.11%) -0.0000 0.0333 0.1603 -0.0617 -0.0258 0.0104 -0.0018 -0.9785 -0.0000 -0.0000 -0.1004 -0.0000 0.0000 -0.0141 0.0279 211. (0.00181) RY*( 2) C 21 s( 42.17%)p 0.86( 36.17%)d 0.51( 21.66%) 0.0000 -0.0034 0.6491 -0.0161 -0.0021 0.5789 0.0516 0.1546 0.0000 0.0000 -0.3361 0.0000 -0.0000 -0.3121 0.0792 212. (0.00144) RY*( 3) C 21 s( 0.00%)p 1.00( 48.15%)d 1.08( 51.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0120 0.6938 -0.0000 0.7166 -0.0703 -0.0000 0.0000 213. (0.00106) RY*( 4) C 21 s( 3.26%)p12.26( 39.99%)d17.40( 56.74%) -0.0000 0.0040 0.1805 -0.0016 -0.0121 -0.6307 0.0203 0.0391 0.0000 0.0000 0.0049 0.0000 -0.0000 -0.7253 0.2034 214. (0.00095) RY*( 5) C 21 s( 0.00%)p 1.00( 22.73%)d 3.40( 77.27%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0226 0.4762 0.0000 -0.3831 0.7912 0.0000 -0.0000 215. (0.00041) RY*( 6) C 21 s( 11.66%)p 1.58( 18.39%)d 6.00( 69.95%) 0.0000 -0.0004 0.3238 0.1085 0.0242 -0.4177 0.0060 0.0937 0.0000 0.0000 -0.4788 0.0000 -0.0000 0.5573 0.3996 216. (0.00024) RY*( 7) C 21 s( 8.73%)p 0.20( 1.77%)d10.25( 89.50%) -0.0000 0.0059 0.2671 0.1262 -0.0362 0.1225 0.0295 -0.0223 0.0000 0.0000 0.7334 0.0000 -0.0000 0.1286 0.5836 217. (0.00007) RY*( 8) C 21 s( 39.52%)p 0.20( 7.88%)d 1.33( 52.60%) 218. (0.00003) RY*( 9) C 21 s( 0.00%)p 1.00( 29.24%)d 2.42( 70.76%) 219. (0.00001) RY*(10) C 21 s( 91.48%)p 0.00( 0.40%)d 0.09( 8.12%) 220. (0.00215) RY*( 1) C 22 s( 0.06%)p99.99( 94.20%)d90.54( 5.74%) -0.0000 -0.0002 0.0227 -0.0109 0.0018 0.7600 -0.0128 -0.6035 0.0000 -0.0000 0.0454 -0.0000 0.0000 -0.2288 0.0547 221. (0.00138) RY*( 2) C 22 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0206 0.9039 0.0000 -0.2321 -0.3586 0.0000 -0.0000 222. (0.00042) RY*( 3) C 22 s( 22.87%)p 3.34( 76.46%)d 0.03( 0.67%) -0.0000 -0.0107 0.4778 -0.0168 -0.0189 0.5220 -0.0135 0.7012 -0.0000 0.0000 0.0532 0.0000 -0.0000 -0.0465 0.0414 223. (0.00012) RY*( 4) C 22 s( 37.34%)p 0.46( 17.03%)d 1.22( 45.64%) 0.0000 0.0073 0.5884 0.1646 0.0150 -0.3585 -0.0084 -0.2036 -0.0000 0.0000 0.4564 0.0000 -0.0000 -0.4831 0.1209 224. (0.00004) RY*( 5) C 22 s( 0.00%)p 1.00( 17.56%)d 4.70( 82.44%) 225. (0.00003) RY*( 6) C 22 s( 22.31%)p 0.33( 7.43%)d 3.15( 70.27%) 226. (0.00001) RY*( 7) C 22 s( 19.07%)p 0.21( 4.03%)d 4.03( 76.90%) 227. (0.00001) RY*( 8) C 22 s( 98.22%)p 0.01( 0.93%)d 0.01( 0.86%) 228. (0.00000) RY*( 9) C 22 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 229. (0.00000) RY*(10) C 22 s( 0.14%)p 0.63( 0.09%)d99.99( 99.78%) 230. (0.00085) RY*( 1) H 23 s(100.00%) -0.0002 1.0000 231. (0.00137) RY*( 1) H 24 s(100.00%) -0.0013 1.0000 232. (0.00137) RY*( 1) H 25 s(100.00%) -0.0013 1.0000 233. (0.00251) RY*( 1) H 26 s(100.00%) -0.0047 1.0000 234. (0.00251) RY*( 1) H 27 s(100.00%) -0.0047 1.0000 235. (0.00889) RY*( 1) O 28 s( 56.42%)p 0.65( 36.57%)d 0.12( 7.01%) 0.0000 0.0009 0.7510 -0.0143 0.0384 0.5874 0.0142 0.1376 0.0000 0.0000 -0.0859 0.0000 0.0000 -0.2302 0.0988 236. (0.00197) RY*( 2) O 28 s( 0.92%)p99.99( 98.38%)d 0.76( 0.70%) -0.0000 0.0015 0.0816 -0.0502 0.0039 0.0969 -0.0073 -0.9871 -0.0000 -0.0000 0.0015 -0.0000 -0.0000 -0.0427 0.0719 237. (0.00083) RY*( 3) O 28 s( 28.15%)p 2.21( 62.30%)d 0.34( 9.55%) 0.0000 0.0151 0.5275 -0.0547 0.0308 -0.7887 -0.0016 -0.0085 -0.0000 -0.0000 0.0848 -0.0000 -0.0000 -0.2527 0.1563 238. (0.00064) RY*( 4) O 28 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.9942 0.0000 -0.0838 0.0665 0.0000 0.0000 239. (0.00019) RY*( 5) O 28 s( 9.74%)p 0.01( 0.11%)d 9.25( 90.14%) -0.0000 0.0031 0.3078 -0.0519 0.0016 0.0083 -0.0277 -0.0176 0.0000 0.0000 0.6136 0.0000 0.0000 0.6794 -0.2517 240. (0.00011) RY*( 6) O 28 s( 20.98%)p 0.10( 2.15%)d 3.66( 76.87%) -0.0000 -0.0110 0.2152 0.4042 -0.0315 -0.1368 0.0059 -0.0421 -0.0000 -0.0000 -0.6845 -0.0000 -0.0000 0.5477 -0.0132 241. (0.00008) RY*( 7) O 28 s( 0.00%)p 1.00( 1.05%)d94.36( 98.95%) 242. (0.00003) RY*( 8) O 28 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 243. (0.00002) RY*( 9) O 28 s( 82.90%)p 0.00( 0.24%)d 0.20( 16.85%) 244. (0.00003) RY*(10) O 28 s( 0.78%)p 1.02( 0.79%)d99.99( 98.43%) 245. (0.00129) RY*( 1) H 29 s(100.00%) 0.0003 1.0000 246. (0.00089) RY*( 1) H 30 s(100.00%) -0.0017 1.0000 247. (0.00075) RY*( 1) H 31 s(100.00%) -0.0003 1.0000 248. (0.00081) RY*( 1) H 32 s(100.00%) -0.0006 1.0000 249. (0.00081) RY*( 1) H 33 s(100.00%) -0.0006 1.0000 250. (0.01357) BD*( 1) C 1 - C 2 ( 51.23%) 0.7158* C 1 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0003 0.5129 -0.0080 0.0003 -0.0006 -0.0021 0.8581 0.0019 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0194 -0.0105 ( 48.77%) -0.6984* C 2 s( 31.13%)p 2.21( 68.83%)d 0.00( 0.03%) -0.0001 0.5580 0.0038 -0.0015 -0.0030 -0.0010 -0.8296 0.0102 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0150 -0.0102 251. (0.00353) BD*( 1) C 1 - H 31 ( 37.87%) 0.6154* C 1 s( 24.76%)p 3.04( 75.18%)d 0.00( 0.06%) -0.0000 0.4976 0.0016 -0.0002 -0.8142 0.0104 -0.2976 -0.0143 0.0000 0.0000 0.0124 -0.0000 0.0000 0.0173 -0.0118 ( 62.13%) -0.7882* H 31 s(100.00%) 1.0000 0.0003 252. (0.00618) BD*( 1) C 1 - H 32 ( 37.75%) 0.6144* C 1 s( 24.45%)p 3.09( 75.49%)d 0.00( 0.06%) 0.0000 -0.4944 -0.0022 -0.0000 -0.4100 0.0062 0.2950 0.0145 0.7068 -0.0013 0.0063 0.0171 -0.0100 -0.0036 -0.0127 ( 62.25%) -0.7890* H 32 s(100.00%) -1.0000 -0.0006 253. (0.00618) BD*( 1) C 1 - H 33 ( 37.75%) 0.6144* C 1 s( 24.45%)p 3.09( 75.49%)d 0.00( 0.06%) 0.0000 -0.4944 -0.0022 -0.0000 -0.4100 0.0062 0.2950 0.0145 -0.7068 0.0013 0.0063 -0.0171 0.0100 -0.0036 -0.0127 ( 62.25%) -0.7890* H 33 s(100.00%) -1.0000 -0.0006 254. (0.02094) BD*( 1) C 2 - C 3 ( 49.40%) 0.7028* C 2 s( 34.37%)p 1.91( 65.59%)d 0.00( 0.04%) 0.0001 -0.5863 0.0033 -0.0007 -0.7086 -0.0153 -0.3916 0.0115 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0081 0.0109 ( 50.60%) -0.7113* C 3 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) -0.0000 -0.5893 0.0057 -0.0012 0.6901 -0.0045 0.4189 0.0248 -0.0000 -0.0000 -0.0142 -0.0000 -0.0000 -0.0098 0.0114 255. (0.01856) BD*( 1) C 2 - C 7 ( 49.54%) 0.7039* C 2 s( 34.46%)p 1.90( 65.50%)d 0.00( 0.04%) 0.0001 -0.5870 0.0012 -0.0009 0.7049 0.0143 -0.3972 0.0133 -0.0000 -0.0000 0.0157 -0.0000 -0.0000 -0.0075 0.0109 ( 50.46%) -0.7103* C 7 s( 35.04%)p 1.85( 64.92%)d 0.00( 0.04%) 0.0001 -0.5919 0.0077 -0.0009 -0.6945 0.0055 0.4075 0.0271 -0.0000 -0.0000 0.0129 -0.0000 -0.0000 -0.0108 0.0112 256. (0.29859) BD*( 2) C 2 - C 7 ( 50.51%) 0.7107* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0077 0.0000 -0.0104 0.0180 0.0000 0.0000 ( 49.49%) -0.7035* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0019 0.0000 0.0206 0.0014 0.0000 0.0000 257. (0.01429) BD*( 1) C 3 - C 4 ( 50.12%) 0.7080* C 3 s( 34.83%)p 1.87( 65.13%)d 0.00( 0.04%) 0.0001 -0.5901 0.0093 -0.0002 -0.0143 -0.0304 -0.8062 -0.0115 0.0000 0.0000 0.0023 0.0000 0.0000 0.0167 0.0110 ( 49.88%) -0.7062* C 4 s( 34.29%)p 1.91( 65.67%)d 0.00( 0.04%) 0.0001 -0.5855 0.0093 -0.0002 -0.0027 -0.0283 0.8097 0.0146 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0158 0.0107 258. (0.29698) BD*( 2) C 3 - C 4 ( 49.20%) 0.7014* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0077 -0.0000 0.0100 -0.0158 -0.0000 -0.0000 ( 50.80%) -0.7128* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0045 -0.0000 0.0100 0.0161 -0.0000 -0.0000 259. (0.01133) BD*( 1) C 3 - H 30 ( 37.84%) 0.6151* C 3 s( 30.39%)p 2.29( 69.55%)d 0.00( 0.06%) 0.0004 -0.5512 -0.0115 0.0011 -0.7227 0.0074 0.4160 -0.0100 -0.0000 -0.0000 0.0177 -0.0000 -0.0000 -0.0100 0.0124 ( 62.16%) -0.7884* H 30 s(100.00%) -1.0000 -0.0017 260. (0.02111) BD*( 1) C 4 - C 5 ( 51.16%) 0.7153* C 4 s( 33.20%)p 2.01( 66.76%)d 0.00( 0.04%) -0.0001 0.5761 -0.0077 0.0019 -0.7043 -0.0049 0.4138 0.0179 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0088 -0.0123 ( 48.84%) -0.6989* C 5 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0002 0.5931 -0.0071 0.0008 0.7047 0.0094 -0.3887 0.0067 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0077 -0.0108 261. (0.03648) BD*( 1) C 4 - H 29 ( 36.91%) 0.6075* C 4 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) 0.0002 -0.5696 -0.0109 0.0016 -0.7087 0.0041 -0.4146 0.0286 -0.0000 -0.0000 -0.0153 -0.0000 -0.0000 -0.0094 0.0118 ( 63.09%) -0.7943* H 29 s(100.00%) -1.0000 0.0003 262. (0.02685) BD*( 1) C 5 - C 6 ( 49.81%) 0.7058* C 5 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) 0.0003 -0.5985 0.0050 -0.0015 0.7091 0.0029 0.3722 -0.0045 -0.0000 -0.0000 -0.0136 -0.0000 -0.0000 -0.0092 0.0115 ( 50.19%) -0.7084* C 6 s( 34.61%)p 1.89( 65.35%)d 0.00( 0.04%) 0.0001 -0.5882 0.0058 -0.0011 -0.6888 0.0026 -0.4230 -0.0069 -0.0000 -0.0000 -0.0152 -0.0000 -0.0000 -0.0070 0.0115 263. (0.42230) BD*( 2) C 5 - C 6 ( 49.24%) 0.7017* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0104 -0.0000 0.0102 0.0088 -0.0000 -0.0000 ( 50.76%) -0.7125* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0102 -0.0000 -0.0140 -0.0052 -0.0000 -0.0000 264. (0.06174) BD*( 1) C 5 - C 19 ( 46.85%) 0.6845* C 5 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.05%) 0.0002 -0.5381 -0.0061 0.0024 -0.0119 -0.0029 -0.8423 0.0146 -0.0000 -0.0000 -0.0010 -0.0000 -0.0000 0.0190 0.0115 ( 53.15%) -0.7291* C 19 s( 40.43%)p 1.47( 59.50%)d 0.00( 0.08%) -0.0002 -0.6354 -0.0221 -0.0034 -0.0006 -0.0005 0.7713 -0.0068 -0.0000 -0.0000 0.0032 -0.0000 -0.0000 0.0271 0.0069 265. (0.01648) BD*( 1) C 6 - C 7 ( 48.41%) 0.6958* C 6 s( 36.57%)p 1.73( 63.39%)d 0.00( 0.03%) 0.0004 -0.6048 0.0038 -0.0006 0.0280 0.0165 0.7955 0.0033 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0150 0.0106 ( 51.59%) -0.7183* C 7 s( 33.94%)p 1.95( 66.01%)d 0.00( 0.05%) -0.0000 -0.5825 0.0093 -0.0013 0.0201 0.0249 -0.8118 -0.0065 -0.0000 -0.0000 -0.0013 -0.0000 -0.0000 0.0181 0.0118 266. (0.05317) BD*( 1) C 6 - C 9 ( 47.56%) 0.6896* C 6 s( 28.78%)p 2.47( 71.17%)d 0.00( 0.05%) 0.0001 -0.5364 -0.0054 0.0021 0.7237 -0.0079 -0.4331 0.0140 -0.0000 -0.0000 0.0181 -0.0000 -0.0000 -0.0073 0.0117 ( 52.44%) -0.7242* C 9 s( 40.08%)p 1.49( 59.85%)d 0.00( 0.07%) -0.0000 -0.6328 -0.0196 -0.0039 -0.6892 0.0196 0.3508 -0.0087 -0.0000 -0.0000 0.0196 -0.0000 -0.0000 -0.0160 0.0070 267. (0.01280) BD*( 1) C 7 - H 8 ( 36.48%) 0.6040* C 7 s( 30.99%)p 2.23( 68.96%)d 0.00( 0.05%) -0.0004 0.5565 0.0122 -0.0017 -0.7182 0.0075 -0.4167 0.0113 -0.0000 -0.0000 0.0164 -0.0000 -0.0000 0.0098 -0.0119 ( 63.52%) -0.7970* H 8 s(100.00%) 1.0000 0.0036 268. (0.13224) BD*( 1) C 9 - O 10 ( 67.59%) 0.8221* C 9 s( 27.86%)p 2.58( 71.95%)d 0.01( 0.19%) 0.0001 -0.5277 -0.0063 0.0041 0.0531 -0.0115 -0.8462 -0.0201 0.0000 0.0000 0.0016 0.0000 0.0000 0.0409 0.0163 ( 32.41%) -0.5693* O 10 s( 17.61%)p 4.67( 82.32%)d 0.00( 0.06%) 0.0001 -0.4192 0.0192 -0.0002 0.1077 0.0000 0.9009 -0.0019 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0181 0.0148 269. (0.01424) BD*( 1) C 9 - O 18 ( 65.69%) 0.8105* C 9 s( 32.01%)p 2.12( 67.88%)d 0.00( 0.11%) 0.0000 -0.5646 0.0355 0.0041 0.7196 0.0651 0.3949 0.0272 0.0000 0.0000 -0.0273 0.0000 0.0000 -0.0165 0.0115 ( 34.31%) -0.5858* O 18 s( 36.72%)p 1.71( 62.96%)d 0.01( 0.32%) -0.0000 -0.6059 0.0095 0.0015 -0.6843 -0.0035 -0.4016 -0.0041 0.0000 0.0000 -0.0433 0.0000 0.0000 -0.0258 0.0266 270. (0.24156) BD*( 2) C 9 - O 18 ( 68.66%) 0.8286* C 9 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0255 0.0000 -0.0325 -0.0255 0.0000 0.0000 ( 31.34%) -0.5598* O 18 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0095 0.0000 0.0458 0.0249 0.0000 0.0000 271. (0.07632) BD*( 1) O 10 - C 11 ( 31.55%) 0.5617* O 10 s( 17.36%)p 4.76( 82.60%)d 0.00( 0.05%) -0.0001 0.4157 -0.0271 -0.0012 -0.8589 0.0112 0.2966 0.0086 -0.0000 -0.0000 -0.0046 -0.0000 -0.0000 0.0167 -0.0131 ( 68.45%) -0.8274* C 11 s( 19.07%)p 4.23( 80.73%)d 0.01( 0.20%) 0.0002 0.4357 -0.0291 -0.0030 0.7521 0.0194 -0.4911 0.0057 -0.0000 0.0000 -0.0357 0.0000 0.0000 0.0138 -0.0228 272. (0.00973) BD*( 1) C 11 - C 12 ( 50.00%) 0.7071* C 11 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) -0.0000 -0.5431 0.0142 -0.0012 -0.2150 -0.0007 -0.8113 -0.0029 -0.0000 0.0000 -0.0085 0.0000 0.0000 0.0171 0.0094 ( 50.00%) -0.7071* C 12 s( 26.31%)p 2.80( 73.65%)d 0.00( 0.04%) -0.0003 -0.5128 0.0112 -0.0013 0.1461 0.0059 0.8456 0.0072 0.0000 -0.0000 -0.0056 0.0000 0.0000 0.0172 0.0107 273. (0.01761) BD*( 1) C 11 - H 16 ( 38.85%) 0.6233* C 11 s( 25.77%)p 2.88( 74.15%)d 0.00( 0.08%) -0.0000 -0.5075 -0.0136 -0.0002 0.4383 0.0034 0.2231 0.0062 0.7067 -0.0093 -0.0072 -0.0198 -0.0081 -0.0049 -0.0151 ( 61.15%) -0.7820* H 16 s(100.00%) -1.0000 -0.0051 274. (0.01761) BD*( 1) C 11 - H 17 ( 38.85%) 0.6233* C 11 s( 25.77%)p 2.88( 74.15%)d 0.00( 0.08%) -0.0000 -0.5075 -0.0136 -0.0002 0.4383 0.0034 0.2231 0.0062 -0.7067 0.0093 -0.0072 0.0198 0.0081 -0.0049 -0.0151 ( 61.15%) -0.7820* H 17 s(100.00%) -1.0000 -0.0051 275. (0.00355) BD*( 1) C 12 - H 13 ( 38.43%) 0.6199* C 12 s( 24.74%)p 3.04( 75.20%)d 0.00( 0.06%) 0.0001 -0.4974 -0.0025 0.0004 0.7523 -0.0083 -0.4311 -0.0113 0.0000 -0.0000 0.0178 0.0000 0.0000 -0.0128 0.0127 ( 61.57%) -0.7847* H 13 s(100.00%) -1.0000 0.0002 276. (0.00796) BD*( 1) C 12 - H 14 ( 38.02%) 0.6166* C 12 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) -0.0000 -0.4947 -0.0030 0.0004 -0.4538 -0.0001 -0.2212 -0.0112 -0.7068 0.0079 -0.0043 -0.0181 -0.0082 -0.0046 -0.0134 ( 61.98%) -0.7873* H 14 s(100.00%) -1.0000 -0.0017 277. (0.00796) BD*( 1) C 12 - H 15 ( 38.02%) 0.6166* C 12 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) -0.0000 -0.4947 -0.0030 0.0004 -0.4538 -0.0001 -0.2212 -0.0112 0.7068 -0.0079 -0.0043 0.0181 0.0082 -0.0046 -0.0134 ( 61.98%) -0.7873* H 15 s(100.00%) -1.0000 -0.0017 278. (0.18086) BD*( 1) C 19 - O 20 ( 68.59%) 0.8282* C 19 s( 24.37%)p 3.09( 75.42%)d 0.01( 0.21%) 0.0002 -0.4936 -0.0027 0.0040 -0.7660 0.0047 -0.4068 -0.0436 0.0000 0.0000 -0.0333 0.0000 0.0000 -0.0273 0.0171 ( 31.41%) -0.5605* O 20 s( 24.26%)p 3.12( 75.67%)d 0.00( 0.07%) 0.0001 -0.4925 0.0039 -0.0010 0.7074 0.0022 0.5062 -0.0104 0.0000 0.0000 -0.0222 0.0000 0.0000 0.0046 0.0148 279. (0.03655) BD*( 1) C 19 - O 28 ( 65.56%) 0.8097* C 19 s( 34.98%)p 1.85( 64.89%)d 0.00( 0.12%) -0.0001 0.5905 -0.0345 -0.0048 -0.6402 -0.0373 0.4852 0.0480 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0093 -0.0105 ( 34.44%) -0.5868* O 28 s( 29.09%)p 2.43( 70.65%)d 0.01( 0.27%) -0.0001 0.5383 -0.0324 -0.0014 0.7932 0.0034 -0.2779 0.0009 0.0000 0.0000 -0.0388 0.0000 0.0000 0.0252 -0.0233 280. (0.25479) BD*( 2) C 19 - O 28 ( 69.83%) 0.8357* C 19 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0200 0.0000 -0.0396 0.0138 0.0000 0.0000 ( 30.17%) -0.5492* O 28 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0162 0.0000 0.0359 -0.0304 0.0000 0.0000 281. (0.04908) BD*( 1) O 20 - C 21 ( 33.04%) 0.5748* O 20 s( 25.39%)p 2.94( 74.54%)d 0.00( 0.07%) 0.0001 -0.5037 0.0112 0.0002 -0.7061 -0.0063 0.4968 -0.0070 -0.0000 -0.0000 0.0211 -0.0000 -0.0000 0.0025 0.0165 ( 66.96%) -0.8183* C 21 s( 19.06%)p 4.24( 80.73%)d 0.01( 0.21%) -0.0001 -0.4354 0.0312 0.0038 0.7925 0.0123 -0.4220 -0.0320 -0.0000 -0.0000 0.0303 -0.0000 0.0000 -0.0253 0.0236 282. (0.01625) BD*( 1) C 21 - C 22 ( 49.26%) 0.7018* C 21 s( 28.66%)p 2.49( 71.30%)d 0.00( 0.04%) -0.0000 -0.5347 0.0265 -0.0018 -0.6069 0.0029 -0.5871 0.0055 0.0000 0.0000 -0.0178 0.0000 -0.0000 -0.0027 0.0083 ( 50.74%) -0.7123* C 22 s( 26.56%)p 2.76( 73.40%)d 0.00( 0.04%) -0.0003 -0.5152 0.0143 -0.0006 0.6536 0.0098 0.5538 0.0039 0.0000 -0.0000 -0.0179 0.0000 0.0000 -0.0030 0.0105 283. (0.02124) BD*( 1) C 21 - H 26 ( 38.97%) 0.6243* C 21 s( 26.20%)p 2.81( 73.71%)d 0.00( 0.09%) -0.0001 -0.5115 -0.0191 -0.0001 -0.0212 -0.0112 0.4865 -0.0215 -0.7067 -0.0078 0.0002 -0.0019 0.0240 0.0113 -0.0132 ( 61.03%) -0.7812* H 26 s(100.00%) -1.0000 -0.0047 284. (0.02124) BD*( 1) C 21 - H 27 ( 38.97%) 0.6243* C 21 s( 26.20%)p 2.81( 73.71%)d 0.00( 0.09%) -0.0001 -0.5115 -0.0191 -0.0001 -0.0212 -0.0112 0.4865 -0.0215 0.7067 0.0078 0.0002 0.0019 -0.0240 0.0113 -0.0132 ( 61.03%) -0.7812* H 27 s(100.00%) -1.0000 -0.0047 285. (0.00473) BD*( 1) C 22 - H 23 ( 38.48%) 0.6203* C 22 s( 24.37%)p 3.10( 75.56%)d 0.00( 0.06%) 0.0001 -0.4937 -0.0037 0.0003 -0.7543 -0.0073 0.4317 -0.0145 0.0000 -0.0000 0.0201 0.0000 0.0000 -0.0091 0.0127 ( 61.52%) -0.7843* H 23 s(100.00%) -1.0000 -0.0002 286. (0.00661) BD*( 1) C 22 - H 24 ( 37.91%) 0.6157* C 22 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) -0.0000 -0.4953 -0.0036 0.0002 0.0363 -0.0101 -0.5030 -0.0053 0.7068 -0.0088 0.0019 -0.0022 0.0197 0.0062 -0.0133 ( 62.09%) -0.7880* H 24 s(100.00%) -1.0000 -0.0013 287. (0.00661) BD*( 1) C 22 - H 25 ( 37.91%) 0.6157* C 22 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) -0.0000 -0.4953 -0.0036 0.0002 0.0363 -0.0101 -0.5030 -0.0053 -0.7068 0.0088 0.0019 0.0022 -0.0197 0.0062 -0.0133 ( 62.09%) -0.7880* H 25 s(100.00%) -1.0000 -0.0013 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 31 90.0 199.5 90.0 201.2 1.7 -- -- -- 3. BD ( 1) C 1 - H 32 144.7 324.7 144.2 322.5 1.4 -- -- -- 4. BD ( 1) C 1 - H 33 35.3 324.7 35.8 322.5 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 30.0 90.0 27.7 2.3 90.0 212.9 2.9 6. BD ( 1) C 2 - C 7 90.0 150.0 90.0 151.9 1.9 90.0 327.8 2.2 7. BD ( 2) C 2 - C 7 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 90.0 90.0 86.9 3.1 90.0 272.2 2.2 9. BD ( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 150.0 90.0 148.7 1.3 90.0 331.9 1.9 12. BD ( 1) C 4 - H 29 90.0 30.0 90.0 28.7 1.3 -- -- -- 13. BD ( 1) C 5 - C 6 90.0 210.0 90.0 207.3 2.7 90.0 32.1 2.1 14. BD ( 2) C 5 - C 6 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 5 - C 19 90.0 90.0 90.0 89.0 1.0 -- -- -- 16. BD ( 1) C 6 - C 7 90.0 270.0 90.0 266.8 3.2 90.0 93.1 3.1 17. BD ( 1) C 6 - C 9 90.0 150.0 -- -- -- 90.0 332.9 2.9 19. BD ( 1) C 9 - O 10 90.0 90.0 90.0 92.8 2.8 90.0 263.2 6.8 20. BD ( 1) C 9 - O 18 90.0 210.0 90.0 208.3 1.7 -- -- -- 21. BD ( 2) C 9 - O 18 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 22. BD ( 1) O 10 - C 11 90.0 150.0 90.0 160.2 10.2 90.0 327.8 2.2 23. BD ( 1) C 11 - C 12 90.0 79.5 90.0 75.2 4.3 -- -- -- 24. BD ( 1) C 11 - H 16 144.7 204.7 144.5 207.4 1.6 -- -- -- 25. BD ( 1) C 11 - H 17 35.3 204.7 35.5 207.4 1.6 -- -- -- 27. BD ( 1) C 12 - H 14 35.3 24.7 36.1 27.1 1.6 -- -- -- 28. BD ( 1) C 12 - H 15 144.7 24.7 143.9 27.1 1.6 -- -- -- 29. BD ( 1) C 19 - O 20 90.0 30.0 -- -- -- 90.0 214.9 4.9 30. BD ( 1) C 19 - O 28 90.0 150.0 90.0 141.8 8.2 90.0 340.8 10.8 31. BD ( 2) C 19 - O 28 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 32. BD ( 1) O 20 - C 21 90.0 330.0 90.0 325.5 4.5 -- -- -- 33. BD ( 1) C 21 - C 22 90.0 40.5 90.0 43.9 3.4 -- -- -- 34. BD ( 1) C 21 - H 26 35.3 275.3 33.1 274.0 2.3 -- -- -- 35. BD ( 1) C 21 - H 27 144.7 275.3 146.9 274.0 2.3 -- -- -- 36. BD ( 1) C 22 - H 23 90.0 330.0 90.0 331.3 1.3 -- -- -- 37. BD ( 1) C 22 - H 24 144.7 95.3 143.9 92.9 1.6 -- -- -- 38. BD ( 1) C 22 - H 25 35.3 95.3 36.1 92.9 1.6 -- -- -- 56. LP ( 1) O 10 -- -- 90.0 32.0 -- -- -- -- 57. LP ( 2) O 10 -- -- 0.0 0.0 -- -- -- -- 58. LP ( 1) O 18 -- -- 90.0 205.8 -- -- -- -- 59. LP ( 2) O 18 -- -- 90.0 298.7 -- -- -- -- 60. LP ( 1) O 20 -- -- 90.0 91.2 -- -- -- -- 61. LP ( 2) O 20 -- -- 0.0 0.0 -- -- -- -- 62. LP ( 1) O 28 -- -- 90.0 118.6 -- -- -- -- 63. LP ( 2) O 28 -- -- 90.0 236.4 -- -- -- -- 256. BD*( 2) C 2 - C 7 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 258. BD*( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 263. BD*( 2) C 5 - C 6 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 268. BD*( 1) C 9 - O 10 90.0 90.0 90.0 92.8 2.8 90.0 263.2 6.8 270. BD*( 2) C 9 - O 18 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 278. BD*( 1) C 19 - O 20 90.0 30.0 -- -- -- 90.0 214.9 4.9 280. BD*( 2) C 19 - O 28 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 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 / 84. RY*( 1) C 3 1.13 1.87 0.041 1. BD ( 1) C 1 - C 2 /124. RY*( 1) C 7 0.90 1.83 0.036 1. BD ( 1) C 1 - C 2 /254. BD*( 1) C 2 - C 3 1.24 1.14 0.034 1. BD ( 1) C 1 - C 2 /255. BD*( 1) C 2 - C 7 1.34 1.15 0.035 1. BD ( 1) C 1 - C 2 /257. BD*( 1) C 3 - C 4 2.27 1.15 0.046 1. BD ( 1) C 1 - C 2 /265. BD*( 1) C 6 - C 7 2.41 1.14 0.047 2. BD ( 1) C 1 - H 31 / 75. RY*( 2) C 2 0.56 1.46 0.026 2. BD ( 1) C 1 - H 31 /254. BD*( 1) C 2 - C 3 3.65 1.04 0.055 3. BD ( 1) C 1 - H 32 / 76. RY*( 3) C 2 0.69 1.46 0.028 3. BD ( 1) C 1 - H 32 /255. BD*( 1) C 2 - C 7 1.66 1.05 0.037 3. BD ( 1) C 1 - H 32 /256. BD*( 2) C 2 - C 7 2.87 0.53 0.038 4. BD ( 1) C 1 - H 33 / 76. RY*( 3) C 2 0.69 1.46 0.028 4. BD ( 1) C 1 - H 33 /255. BD*( 1) C 2 - C 7 1.66 1.05 0.037 4. BD ( 1) C 1 - H 33 /256. BD*( 2) C 2 - C 7 2.87 0.53 0.038 5. BD ( 1) C 2 - C 3 / 64. RY*( 1) C 1 0.80 1.48 0.031 5. BD ( 1) C 2 - C 3 / 94. RY*( 1) C 4 0.67 1.96 0.033 5. BD ( 1) C 2 - C 3 / 95. RY*( 2) C 4 1.70 1.66 0.048 5. BD ( 1) C 2 - C 3 /125. RY*( 2) C 7 1.10 1.50 0.036 5. BD ( 1) C 2 - C 3 /250. BD*( 1) C 1 - C 2 1.05 1.07 0.030 5. BD ( 1) C 2 - C 3 /251. BD*( 1) C 1 - H 31 0.55 1.14 0.023 5. BD ( 1) C 2 - C 3 /255. BD*( 1) C 2 - C 7 2.45 1.23 0.049 5. BD ( 1) C 2 - C 3 /257. BD*( 1) C 3 - C 4 1.95 1.23 0.044 5. BD ( 1) C 2 - C 3 /259. BD*( 1) C 3 - H 30 0.94 1.15 0.029 5. BD ( 1) C 2 - C 3 /261. BD*( 1) C 4 - H 29 1.94 1.18 0.043 5. BD ( 1) C 2 - C 3 /267. BD*( 1) C 7 - H 8 1.79 1.16 0.041 6. BD ( 1) C 2 - C 7 / 64. RY*( 1) C 1 0.58 1.47 0.026 6. BD ( 1) C 2 - C 7 / 85. RY*( 2) C 3 0.69 1.44 0.028 6. BD ( 1) C 2 - C 7 /114. RY*( 1) C 6 1.10 2.08 0.043 6. BD ( 1) C 2 - C 7 /115. RY*( 2) C 6 1.68 1.84 0.050 6. BD ( 1) C 2 - C 7 /250. BD*( 1) C 1 - C 2 0.97 1.07 0.029 6. BD ( 1) C 2 - C 7 /254. BD*( 1) C 2 - C 3 2.56 1.22 0.050 6. BD ( 1) C 2 - C 7 /259. BD*( 1) C 3 - H 30 1.99 1.14 0.043 6. BD ( 1) C 2 - C 7 /265. BD*( 1) C 6 - C 7 2.33 1.22 0.048 6. BD ( 1) C 2 - C 7 /266. BD*( 1) C 6 - C 9 3.35 1.06 0.054 6. BD ( 1) C 2 - C 7 /267. BD*( 1) C 7 - H 8 1.03 1.16 0.031 7. BD ( 2) C 2 - C 7 / 87. RY*( 4) C 3 0.75 0.99 0.027 7. BD ( 2) C 2 - C 7 /118. RY*( 5) C 6 0.58 1.29 0.027 7. BD ( 2) C 2 - C 7 /252. BD*( 1) C 1 - H 32 1.99 0.70 0.037 7. BD ( 2) C 2 - C 7 /253. BD*( 1) C 1 - H 33 1.99 0.70 0.037 7. BD ( 2) C 2 - C 7 /258. BD*( 2) C 3 - C 4 18.09 0.26 0.063 7. BD ( 2) C 2 - C 7 /263. BD*( 2) C 5 - C 6 21.78 0.26 0.068 8. BD ( 1) C 3 - C 4 / 74. RY*( 1) C 2 0.84 1.96 0.036 8. BD ( 1) C 3 - C 4 / 75. RY*( 2) C 2 1.66 1.64 0.047 8. BD ( 1) C 3 - C 4 /104. RY*( 1) C 5 1.03 2.07 0.041 8. BD ( 1) C 3 - C 4 /105. RY*( 2) C 5 1.04 1.85 0.039 8. BD ( 1) C 3 - C 4 /250. BD*( 1) C 1 - C 2 3.07 1.06 0.051 8. BD ( 1) C 3 - C 4 /254. BD*( 1) C 2 - C 3 2.24 1.21 0.047 8. BD ( 1) C 3 - C 4 /259. BD*( 1) C 3 - H 30 0.91 1.14 0.029 8. BD ( 1) C 3 - C 4 /260. BD*( 1) C 4 - C 5 2.40 1.22 0.048 8. BD ( 1) C 3 - C 4 /261. BD*( 1) C 4 - H 29 1.36 1.17 0.036 8. BD ( 1) C 3 - C 4 /264. BD*( 1) C 5 - C 19 3.05 1.06 0.051 9. BD ( 2) C 3 - C 4 /108. RY*( 5) C 5 1.12 1.21 0.036 9. BD ( 2) C 3 - C 4 /256. BD*( 2) C 2 - C 7 19.87 0.28 0.067 9. BD ( 2) C 3 - C 4 /263. BD*( 2) C 5 - C 6 19.29 0.27 0.065 10. BD ( 1) C 3 - H 30 / 74. RY*( 1) C 2 1.47 1.81 0.046 10. BD ( 1) C 3 - H 30 / 94. RY*( 1) C 4 1.00 1.81 0.038 10. BD ( 1) C 3 - H 30 /254. BD*( 1) C 2 - C 3 0.78 1.06 0.026 10. BD ( 1) C 3 - H 30 /255. BD*( 1) C 2 - C 7 3.72 1.07 0.056 10. BD ( 1) C 3 - H 30 /257. BD*( 1) C 3 - C 4 0.71 1.07 0.025 10. BD ( 1) C 3 - H 30 /260. BD*( 1) C 4 - C 5 3.49 1.07 0.055 11. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 3 0.63 1.95 0.032 11. BD ( 1) C 4 - C 5 / 85. RY*( 2) C 3 1.13 1.44 0.036 11. BD ( 1) C 4 - C 5 /114. RY*( 1) C 6 0.91 2.08 0.039 11. BD ( 1) C 4 - C 5 /115. RY*( 2) C 6 0.85 1.84 0.036 11. BD ( 1) C 4 - C 5 /191. RY*( 2) C 19 0.55 2.05 0.030 11. BD ( 1) C 4 - C 5 /257. BD*( 1) C 3 - C 4 2.11 1.23 0.046 11. BD ( 1) C 4 - C 5 /259. BD*( 1) C 3 - H 30 1.86 1.15 0.041 11. BD ( 1) C 4 - C 5 /261. BD*( 1) C 4 - H 29 1.73 1.18 0.040 11. BD ( 1) C 4 - C 5 /262. BD*( 1) C 5 - C 6 3.64 1.23 0.060 11. BD ( 1) C 4 - C 5 /264. BD*( 1) C 5 - C 19 0.90 1.07 0.028 11. BD ( 1) C 4 - C 5 /266. BD*( 1) C 6 - C 9 2.87 1.07 0.050 11. BD ( 1) C 4 - C 5 /279. BD*( 1) C 19 - O 28 1.60 1.20 0.039 12. BD ( 1) C 4 - H 29 / 84. RY*( 1) C 3 1.46 1.80 0.046 12. BD ( 1) C 4 - H 29 /104. RY*( 1) C 5 1.64 1.92 0.050 12. BD ( 1) C 4 - H 29 /254. BD*( 1) C 2 - C 3 3.12 1.07 0.052 12. BD ( 1) C 4 - H 29 /257. BD*( 1) C 3 - C 4 0.99 1.08 0.029 12. BD ( 1) C 4 - H 29 /260. BD*( 1) C 4 - C 5 1.58 1.07 0.037 12. BD ( 1) C 4 - H 29 /262. BD*( 1) C 5 - C 6 3.77 1.08 0.057 12. BD ( 1) C 4 - H 29 /282. BD*( 1) C 21 - C 22 3.11 0.92 0.048 13. BD ( 1) C 5 - C 6 / 94. RY*( 1) C 4 0.68 1.98 0.033 13. BD ( 1) C 5 - C 6 / 95. RY*( 2) C 4 0.70 1.67 0.031 13. BD ( 1) C 5 - C 6 /124. RY*( 1) C 7 0.76 1.93 0.034 13. BD ( 1) C 5 - C 6 /190. RY*( 1) C 19 1.05 1.54 0.036 13. BD ( 1) C 5 - C 6 /260. BD*( 1) C 4 - C 5 3.27 1.24 0.057 13. BD ( 1) C 5 - C 6 /261. BD*( 1) C 4 - H 29 1.83 1.19 0.042 13. BD ( 1) C 5 - C 6 /264. BD*( 1) C 5 - C 19 1.59 1.08 0.037 13. BD ( 1) C 5 - C 6 /265. BD*( 1) C 6 - C 7 3.03 1.24 0.055 13. BD ( 1) C 5 - C 6 /266. BD*( 1) C 6 - C 9 0.98 1.08 0.029 13. BD ( 1) C 5 - C 6 /267. BD*( 1) C 7 - H 8 1.76 1.17 0.041 13. BD ( 1) C 5 - C 6 /269. BD*( 1) C 9 - O 18 1.14 1.21 0.033 13. BD ( 1) C 5 - C 6 /278. BD*( 1) C 19 - O 20 1.80 0.93 0.038 14. BD ( 2) C 5 - C 6 / 96. RY*( 3) C 4 0.63 2.04 0.035 14. BD ( 2) C 5 - C 6 / 98. RY*( 5) C 4 0.52 1.18 0.024 14. BD ( 2) C 5 - C 6 /126. RY*( 3) C 7 1.03 1.65 0.041 14. BD ( 2) C 5 - C 6 /139. RY*( 5) C 9 0.56 1.80 0.032 14. BD ( 2) C 5 - C 6 /195. RY*( 6) C 19 0.51 2.02 0.032 14. BD ( 2) C 5 - C 6 /256. BD*( 2) C 2 - C 7 16.33 0.28 0.062 14. BD ( 2) C 5 - C 6 /258. BD*( 2) C 3 - C 4 18.43 0.27 0.065 14. BD ( 2) C 5 - C 6 /270. BD*( 2) C 9 - O 18 16.64 0.26 0.060 14. BD ( 2) C 5 - C 6 /280. BD*( 2) C 19 - O 28 16.88 0.25 0.060 15. BD ( 1) C 5 - C 19 / 94. RY*( 1) C 4 1.23 1.92 0.044 15. BD ( 1) C 5 - C 19 /114. RY*( 1) C 6 1.74 2.04 0.053 15. BD ( 1) C 5 - C 19 /203. RY*( 4) O 20 0.54 2.29 0.031 15. BD ( 1) C 5 - C 19 /236. RY*( 2) O 28 0.61 1.94 0.031 15. BD ( 1) C 5 - C 19 /237. RY*( 3) O 28 0.53 2.50 0.033 15. BD ( 1) C 5 - C 19 /257. BD*( 1) C 3 - C 4 2.36 1.19 0.047 15. BD ( 1) C 5 - C 19 /260. BD*( 1) C 4 - C 5 1.58 1.19 0.039 15. BD ( 1) C 5 - C 19 /262. BD*( 1) C 5 - C 6 1.22 1.19 0.034 15. BD ( 1) C 5 - C 19 /265. BD*( 1) C 6 - C 7 2.54 1.19 0.049 15. BD ( 1) C 5 - C 19 /278. BD*( 1) C 19 - O 20 0.86 0.88 0.026 16. BD ( 1) C 6 - C 7 / 74. RY*( 1) C 2 0.86 1.97 0.037 16. BD ( 1) C 6 - C 7 / 75. RY*( 2) C 2 1.82 1.65 0.049 16. BD ( 1) C 6 - C 7 /104. RY*( 1) C 5 0.55 2.08 0.030 16. BD ( 1) C 6 - C 7 /105. RY*( 2) C 5 0.90 1.86 0.037 16. BD ( 1) C 6 - C 7 /135. RY*( 1) C 9 1.09 1.55 0.037 16. BD ( 1) C 6 - C 7 /250. BD*( 1) C 1 - C 2 2.77 1.07 0.049 16. BD ( 1) C 6 - C 7 /255. BD*( 1) C 2 - C 7 1.95 1.23 0.044 16. BD ( 1) C 6 - C 7 /262. BD*( 1) C 5 - C 6 3.67 1.23 0.060 16. BD ( 1) C 6 - C 7 /264. BD*( 1) C 5 - C 19 2.98 1.07 0.051 16. BD ( 1) C 6 - C 7 /266. BD*( 1) C 6 - C 9 1.46 1.07 0.036 16. BD ( 1) C 6 - C 7 /267. BD*( 1) C 7 - H 8 1.08 1.16 0.032 16. BD ( 1) C 6 - C 7 /268. BD*( 1) C 9 - O 10 2.45 0.92 0.043 17. BD ( 1) C 6 - C 9 /104. RY*( 1) C 5 1.49 2.04 0.049 17. BD ( 1) C 6 - C 9 /124. RY*( 1) C 7 1.28 1.88 0.044 17. BD ( 1) C 6 - C 9 /180. RY*( 1) O 18 0.87 1.92 0.037 17. BD ( 1) C 6 - C 9 /255. BD*( 1) C 2 - C 7 1.88 1.19 0.042 17. BD ( 1) C 6 - C 9 /260. BD*( 1) C 4 - C 5 2.86 1.19 0.052 17. BD ( 1) C 6 - C 9 /262. BD*( 1) C 5 - C 6 1.57 1.19 0.039 17. BD ( 1) C 6 - C 9 /265. BD*( 1) C 6 - C 7 1.04 1.19 0.031 17. BD ( 1) C 6 - C 9 /271. BD*( 1) O 10 - C 11 1.81 0.89 0.036 18. BD ( 1) C 7 - H 8 / 74. RY*( 1) C 2 1.34 1.80 0.044 18. BD ( 1) C 7 - H 8 /114. RY*( 1) C 6 1.45 1.91 0.047 18. BD ( 1) C 7 - H 8 /254. BD*( 1) C 2 - C 3 3.84 1.05 0.057 18. BD ( 1) C 7 - H 8 /255. BD*( 1) C 2 - C 7 0.92 1.06 0.028 18. BD ( 1) C 7 - H 8 /262. BD*( 1) C 5 - C 6 3.96 1.06 0.058 18. BD ( 1) C 7 - H 8 /265. BD*( 1) C 6 - C 7 0.91 1.06 0.028 19. BD ( 1) C 9 - O 10 /115. RY*( 2) C 6 0.53 1.86 0.028 19. BD ( 1) C 9 - O 10 /265. BD*( 1) C 6 - C 7 1.22 1.24 0.035 19. BD ( 1) C 9 - O 10 /268. BD*( 1) C 9 - O 10 0.51 0.93 0.020 19. BD ( 1) C 9 - O 10 /272. BD*( 1) C 11 - C 12 1.03 1.11 0.030 20. BD ( 1) C 9 - O 18 /115. RY*( 2) C 6 0.73 2.12 0.035 20. BD ( 1) C 9 - O 18 /135. RY*( 1) C 9 1.53 1.83 0.047 20. BD ( 1) C 9 - O 18 /262. BD*( 1) C 5 - C 6 1.14 1.51 0.037 20. BD ( 1) C 9 - O 18 /266. BD*( 1) C 6 - C 9 0.50 1.35 0.024 21. BD ( 2) C 9 - O 18 /263. BD*( 2) C 5 - C 6 4.69 0.36 0.041 22. BD ( 1) O 10 - C 11 /135. RY*( 1) C 9 0.81 1.53 0.031 22. BD ( 1) O 10 - C 11 /235. RY*( 1) O 28 1.33 2.42 0.051 22. BD ( 1) O 10 - C 11 /236. RY*( 2) O 28 0.55 1.96 0.029 22. BD ( 1) O 10 - C 11 /266. BD*( 1) C 6 - C 9 2.20 1.05 0.043 22. BD ( 1) O 10 - C 11 /275. BD*( 1) C 12 - H 13 1.01 1.15 0.030 23. BD ( 1) C 11 - C 12 /145. RY*( 1) O 10 0.59 2.15 0.032 23. BD ( 1) C 11 - C 12 /268. BD*( 1) C 9 - O 10 2.58 0.80 0.042 23. BD ( 1) C 11 - C 12 /276. BD*( 1) C 12 - H 14 0.50 1.06 0.021 23. BD ( 1) C 11 - C 12 /277. BD*( 1) C 12 - H 15 0.50 1.06 0.021 24. BD ( 1) C 11 - H 16 /146. RY*( 2) O 10 0.71 1.64 0.030 24. BD ( 1) C 11 - H 16 /166. RY*( 2) C 12 0.50 1.54 0.025 24. BD ( 1) C 11 - H 16 /271. BD*( 1) O 10 - C 11 0.62 0.72 0.019 24. BD ( 1) C 11 - H 16 /276. BD*( 1) C 12 - H 14 2.62 0.97 0.045 25. BD ( 1) C 11 - H 17 /146. RY*( 2) O 10 0.71 1.64 0.030 25. BD ( 1) C 11 - H 17 /166. RY*( 2) C 12 0.50 1.54 0.025 25. BD ( 1) C 11 - H 17 /271. BD*( 1) O 10 - C 11 0.62 0.72 0.019 25. BD ( 1) C 11 - H 17 /277. BD*( 1) C 12 - H 15 2.62 0.97 0.045 26. BD ( 1) C 12 - H 13 /271. BD*( 1) O 10 - C 11 4.92 0.72 0.054 27. BD ( 1) C 12 - H 14 /273. BD*( 1) C 11 - H 16 2.32 0.96 0.042 28. BD ( 1) C 12 - H 15 /274. BD*( 1) C 11 - H 17 2.32 0.96 0.042 29. BD ( 1) C 19 - O 20 /210. RY*( 1) C 21 1.40 1.61 0.042 29. BD ( 1) C 19 - O 20 /262. BD*( 1) C 5 - C 6 1.37 1.28 0.037 29. BD ( 1) C 19 - O 20 /279. BD*( 1) C 19 - O 28 1.15 1.25 0.034 29. BD ( 1) C 19 - O 20 /282. BD*( 1) C 21 - C 22 1.35 1.12 0.035 30. BD ( 1) C 19 - O 28 /105. RY*( 2) C 5 0.56 2.10 0.031 30. BD ( 1) C 19 - O 28 /145. RY*( 1) O 10 0.82 2.50 0.040 30. BD ( 1) C 19 - O 28 /190. RY*( 1) C 19 0.85 1.76 0.035 30. BD ( 1) C 19 - O 28 /260. BD*( 1) C 4 - C 5 0.96 1.46 0.034 30. BD ( 1) C 19 - O 28 /281. BD*( 1) O 20 - C 21 1.15 1.15 0.033 31. BD ( 2) C 19 - O 28 /263. BD*( 2) C 5 - C 6 4.05 0.36 0.038 32. BD ( 1) O 20 - C 21 /194. RY*( 5) C 19 0.55 2.62 0.034 32. BD ( 1) O 20 - C 21 /279. BD*( 1) C 19 - O 28 2.02 1.25 0.045 32. BD ( 1) O 20 - C 21 /285. BD*( 1) C 22 - H 23 1.05 1.19 0.032 33. BD ( 1) C 21 - C 22 /201. RY*( 2) O 20 0.89 1.89 0.037 33. BD ( 1) C 21 - C 22 /278. BD*( 1) C 19 - O 20 1.82 0.82 0.036 33. BD ( 1) C 21 - C 22 /283. BD*( 1) C 21 - H 26 0.57 1.03 0.022 33. BD ( 1) C 21 - C 22 /284. BD*( 1) C 21 - H 27 0.57 1.03 0.022 33. BD ( 1) C 21 - C 22 /286. BD*( 1) C 22 - H 24 0.52 1.06 0.021 33. BD ( 1) C 21 - C 22 /287. BD*( 1) C 22 - H 25 0.52 1.06 0.021 34. BD ( 1) C 21 - H 26 /202. RY*( 3) O 20 0.61 1.63 0.028 34. BD ( 1) C 21 - H 26 /221. RY*( 2) C 22 0.59 1.44 0.026 34. BD ( 1) C 21 - H 26 /245. RY*( 1) H 29 1.10 1.30 0.034 34. BD ( 1) C 21 - H 26 /261. BD*( 1) C 4 - H 29 9.27 1.02 0.087 34. BD ( 1) C 21 - H 26 /281. BD*( 1) O 20 - C 21 0.56 0.75 0.018 34. BD ( 1) C 21 - H 26 /286. BD*( 1) C 22 - H 24 2.30 0.99 0.043 35. BD ( 1) C 21 - H 27 /202. RY*( 3) O 20 0.61 1.63 0.028 35. BD ( 1) C 21 - H 27 /221. RY*( 2) C 22 0.59 1.44 0.026 35. BD ( 1) C 21 - H 27 /245. RY*( 1) H 29 1.10 1.30 0.034 35. BD ( 1) C 21 - H 27 /261. BD*( 1) C 4 - H 29 9.27 1.02 0.087 35. BD ( 1) C 21 - H 27 /281. BD*( 1) O 20 - C 21 0.56 0.75 0.018 35. BD ( 1) C 21 - H 27 /287. BD*( 1) C 22 - H 25 2.30 0.99 0.043 36. BD ( 1) C 22 - H 23 /281. BD*( 1) O 20 - C 21 4.82 0.72 0.053 37. BD ( 1) C 22 - H 24 /283. BD*( 1) C 21 - H 26 2.34 0.93 0.042 38. BD ( 1) C 22 - H 25 /284. BD*( 1) C 21 - H 27 2.34 0.93 0.042 39. CR ( 1) C 1 / 74. RY*( 1) C 2 1.09 11.34 0.100 39. CR ( 1) C 1 /254. BD*( 1) C 2 - C 3 0.54 10.59 0.068 39. CR ( 1) C 1 /255. BD*( 1) C 2 - C 7 0.56 10.60 0.069 40. CR ( 1) C 2 / 66. RY*( 3) C 1 1.05 10.73 0.095 40. CR ( 1) C 2 / 85. RY*( 2) C 3 1.34 10.83 0.108 40. CR ( 1) C 2 /124. RY*( 1) C 7 0.55 11.31 0.070 40. CR ( 1) C 2 /125. RY*( 2) C 7 0.99 10.89 0.093 40. CR ( 1) C 2 /257. BD*( 1) C 3 - C 4 0.59 10.62 0.071 40. CR ( 1) C 2 /259. BD*( 1) C 3 - H 30 0.60 10.54 0.071 40. CR ( 1) C 2 /265. BD*( 1) C 6 - C 7 0.68 10.61 0.076 40. CR ( 1) C 2 /267. BD*( 1) C 7 - H 8 0.55 10.55 0.068 41. CR ( 1) C 3 / 74. RY*( 1) C 2 0.57 11.35 0.072 41. CR ( 1) C 3 / 75. RY*( 2) C 2 1.78 11.02 0.125 41. CR ( 1) C 3 / 95. RY*( 2) C 4 1.01 11.04 0.094 41. CR ( 1) C 3 / 97. RY*( 4) C 4 0.60 11.16 0.073 41. CR ( 1) C 3 /250. BD*( 1) C 1 - C 2 0.75 10.45 0.079 41. CR ( 1) C 3 /255. BD*( 1) C 2 - C 7 0.78 10.61 0.082 41. CR ( 1) C 3 /260. BD*( 1) C 4 - C 5 0.76 10.60 0.080 41. CR ( 1) C 3 /261. BD*( 1) C 4 - H 29 0.61 10.56 0.073 42. CR ( 1) C 4 / 85. RY*( 2) C 3 1.27 10.80 0.105 42. CR ( 1) C 4 /105. RY*( 2) C 5 1.76 11.22 0.126 42. CR ( 1) C 4 /245. RY*( 1) H 29 0.91 10.83 0.089 42. CR ( 1) C 4 /254. BD*( 1) C 2 - C 3 0.66 10.59 0.075 42. CR ( 1) C 4 /259. BD*( 1) C 3 - H 30 0.58 10.51 0.070 42. CR ( 1) C 4 /262. BD*( 1) C 5 - C 6 0.91 10.60 0.088 42. CR ( 1) C 4 /264. BD*( 1) C 5 - C 19 0.71 10.43 0.078 43. CR ( 1) C 5 / 95. RY*( 2) C 4 1.67 11.05 0.121 43. CR ( 1) C 5 /115. RY*( 2) C 6 1.84 11.23 0.128 43. CR ( 1) C 5 /190. RY*( 1) C 19 0.80 10.92 0.084 43. CR ( 1) C 5 /191. RY*( 2) C 19 0.55 11.44 0.071 43. CR ( 1) C 5 /257. BD*( 1) C 3 - C 4 0.63 10.62 0.073 43. CR ( 1) C 5 /261. BD*( 1) C 4 - H 29 0.65 10.58 0.075 43. CR ( 1) C 5 /265. BD*( 1) C 6 - C 7 0.76 10.62 0.080 43. CR ( 1) C 5 /266. BD*( 1) C 6 - C 9 0.70 10.46 0.077 43. CR ( 1) C 5 /279. BD*( 1) C 19 - O 28 0.52 10.60 0.067 44. CR ( 1) C 6 /105. RY*( 2) C 5 1.16 11.26 0.102 44. CR ( 1) C 6 /125. RY*( 2) C 7 1.48 10.90 0.113 44. CR ( 1) C 6 /136. RY*( 2) C 9 0.96 11.40 0.093 44. CR ( 1) C 6 /255. BD*( 1) C 2 - C 7 0.58 10.63 0.070 44. CR ( 1) C 6 /260. BD*( 1) C 4 - C 5 0.78 10.62 0.082 44. CR ( 1) C 6 /262. BD*( 1) C 5 - C 6 0.52 10.63 0.067 44. CR ( 1) C 6 /264. BD*( 1) C 5 - C 19 0.86 10.47 0.086 44. CR ( 1) C 6 /267. BD*( 1) C 7 - H 8 0.58 10.56 0.070 44. CR ( 1) C 6 /268. BD*( 1) C 9 - O 10 0.64 10.31 0.075 45. CR ( 1) C 7 / 74. RY*( 1) C 2 0.53 11.35 0.069 45. CR ( 1) C 7 / 75. RY*( 2) C 2 1.86 11.02 0.128 45. CR ( 1) C 7 /114. RY*( 1) C 6 0.56 11.45 0.071 45. CR ( 1) C 7 /115. RY*( 2) C 6 1.28 11.21 0.107 45. CR ( 1) C 7 /134. RY*( 1) H 8 0.54 10.66 0.068 45. CR ( 1) C 7 /250. BD*( 1) C 1 - C 2 0.71 10.44 0.077 45. CR ( 1) C 7 /254. BD*( 1) C 2 - C 3 0.83 10.60 0.084 45. CR ( 1) C 7 /262. BD*( 1) C 5 - C 6 0.91 10.61 0.088 45. CR ( 1) C 7 /266. BD*( 1) C 6 - C 9 0.88 10.44 0.087 46. CR ( 1) C 9 /114. RY*( 1) C 6 1.09 11.61 0.100 46. CR ( 1) C 9 /262. BD*( 1) C 5 - C 6 0.57 10.76 0.071 46. CR ( 1) C 9 /268. BD*( 1) C 9 - O 10 1.48 10.44 0.115 46. CR ( 1) C 9 /271. BD*( 1) O 10 - C 11 0.54 10.46 0.069 47. CR ( 1) O 10 /135. RY*( 1) C 9 0.63 19.82 0.100 47. CR ( 1) O 10 /136. RY*( 2) C 9 0.89 20.28 0.120 47. CR ( 1) O 10 /158. RY*( 4) C 11 0.90 19.75 0.119 47. CR ( 1) O 10 /279. BD*( 1) C 19 - O 28 0.81 19.48 0.113 48. CR ( 1) C 11 /167. RY*( 3) C 12 1.05 11.00 0.096 48. CR ( 1) C 11 /268. BD*( 1) C 9 - O 10 0.61 10.32 0.073 48. CR ( 1) C 11 /271. BD*( 1) O 10 - C 11 1.57 10.33 0.116 49. CR ( 1) C 12 /155. RY*( 1) C 11 1.07 10.80 0.096 50. CR ( 1) O 18 /135. RY*( 1) C 9 5.40 19.74 0.293 50. CR ( 1) O 18 /266. BD*( 1) C 6 - C 9 0.57 19.26 0.095 51. CR ( 1) C 19 /104. RY*( 1) C 5 1.11 11.59 0.101 51. CR ( 1) C 19 /260. BD*( 1) C 4 - C 5 0.57 10.74 0.070 51. CR ( 1) C 19 /278. BD*( 1) C 19 - O 20 1.40 10.43 0.113 51. CR ( 1) C 19 /281. BD*( 1) O 20 - C 21 0.57 10.43 0.070 52. CR ( 1) O 20 /191. RY*( 2) C 19 1.41 20.34 0.152 53. CR ( 1) C 21 /222. RY*( 3) C 22 1.19 10.85 0.101 53. CR ( 1) C 21 /281. BD*( 1) O 20 - C 21 1.66 10.34 0.118 54. CR ( 1) C 22 /210. RY*( 1) C 21 0.64 10.92 0.075 55. CR ( 1) O 28 /190. RY*( 1) C 19 4.29 19.71 0.260 55. CR ( 1) O 28 /271. BD*( 1) O 10 - C 11 0.83 19.12 0.115 55. CR ( 1) O 28 /278. BD*( 1) C 19 - O 20 0.92 19.11 0.124 56. LP ( 1) O 10 /135. RY*( 1) C 9 1.31 1.51 0.040 56. LP ( 1) O 10 /136. RY*( 2) C 9 0.56 1.96 0.030 56. LP ( 1) O 10 /137. RY*( 3) C 9 0.74 2.76 0.041 56. LP ( 1) O 10 /158. RY*( 4) C 11 0.62 1.43 0.027 56. LP ( 1) O 10 /235. RY*( 1) O 28 4.21 2.40 0.091 56. LP ( 1) O 10 /268. BD*( 1) C 9 - O 10 0.98 0.87 0.026 56. LP ( 1) O 10 /269. BD*( 1) C 9 - O 18 3.56 1.15 0.058 56. LP ( 1) O 10 /271. BD*( 1) O 10 - C 11 3.37 0.89 0.049 56. LP ( 1) O 10 /272. BD*( 1) C 11 - C 12 0.82 1.05 0.027 56. LP ( 1) O 10 /273. BD*( 1) C 11 - H 16 0.61 1.14 0.024 56. LP ( 1) O 10 /274. BD*( 1) C 11 - H 17 0.61 1.14 0.024 56. LP ( 1) O 10 /279. BD*( 1) C 19 - O 28 11.69 1.16 0.105 57. LP ( 2) O 10 /138. RY*( 4) C 9 0.89 2.41 0.044 57. LP ( 2) O 10 /159. RY*( 5) C 11 0.76 2.09 0.038 57. LP ( 2) O 10 /270. BD*( 2) C 9 - O 18 31.92 0.28 0.085 57. LP ( 2) O 10 /273. BD*( 1) C 11 - H 16 3.14 0.77 0.046 57. LP ( 2) O 10 /274. BD*( 1) C 11 - H 17 3.14 0.77 0.046 57. LP ( 2) O 10 /280. BD*( 2) C 19 - O 28 5.16 0.28 0.034 58. LP ( 1) O 18 /135. RY*( 1) C 9 14.12 1.55 0.132 58. LP ( 1) O 18 /266. BD*( 1) C 6 - C 9 2.42 1.07 0.046 58. LP ( 1) O 18 /268. BD*( 1) C 9 - O 10 0.55 0.92 0.021 59. LP ( 2) O 18 /136. RY*( 2) C 9 0.99 1.55 0.036 59. LP ( 2) O 18 /137. RY*( 3) C 9 1.86 2.35 0.061 59. LP ( 2) O 18 /266. BD*( 1) C 6 - C 9 14.03 0.62 0.085 59. LP ( 2) O 18 /268. BD*( 1) C 9 - O 10 32.63 0.46 0.110 60. LP ( 1) O 20 /191. RY*( 2) C 19 1.69 1.96 0.052 60. LP ( 1) O 20 /210. RY*( 1) C 21 0.62 1.47 0.027 60. LP ( 1) O 20 /211. RY*( 2) C 21 1.16 2.00 0.043 60. LP ( 1) O 20 /264. BD*( 1) C 5 - C 19 4.64 0.97 0.060 60. LP ( 1) O 20 /279. BD*( 1) C 19 - O 28 1.15 1.11 0.032 60. LP ( 1) O 20 /282. BD*( 1) C 21 - C 22 0.85 0.98 0.026 60. LP ( 1) O 20 /283. BD*( 1) C 21 - H 26 0.79 1.03 0.026 60. LP ( 1) O 20 /284. BD*( 1) C 21 - H 27 0.79 1.03 0.026 61. LP ( 2) O 20 /193. RY*( 4) C 19 0.96 2.31 0.044 61. LP ( 2) O 20 /198. RY*( 9) C 19 0.53 1.16 0.023 61. LP ( 2) O 20 /212. RY*( 3) C 21 0.80 1.55 0.033 61. LP ( 2) O 20 /280. BD*( 2) C 19 - O 28 31.45 0.28 0.085 61. LP ( 2) O 20 /283. BD*( 1) C 21 - H 26 4.05 0.72 0.050 61. LP ( 2) O 20 /284. BD*( 1) C 21 - H 27 4.05 0.72 0.050 62. LP ( 1) O 28 /190. RY*( 1) C 19 11.42 1.48 0.117 62. LP ( 1) O 28 /264. BD*( 1) C 5 - C 19 4.22 1.02 0.059 62. LP ( 1) O 28 /268. BD*( 1) C 9 - O 10 5.06 0.87 0.061 62. LP ( 1) O 28 /271. BD*( 1) O 10 - C 11 4.30 0.89 0.056 63. LP ( 2) O 28 /145. RY*( 1) O 10 5.00 1.89 0.093 63. LP ( 2) O 28 /191. RY*( 2) C 19 1.48 1.67 0.048 63. LP ( 2) O 28 /192. RY*( 3) C 19 1.50 2.42 0.058 63. LP ( 2) O 28 /264. BD*( 1) C 5 - C 19 8.19 0.69 0.071 63. LP ( 2) O 28 /268. BD*( 1) C 9 - O 10 2.83 0.54 0.036 63. LP ( 2) O 28 /271. BD*( 1) O 10 - C 11 16.79 0.55 0.090 63. LP ( 2) O 28 /278. BD*( 1) C 19 - O 20 34.79 0.54 0.125 63. LP ( 2) O 28 /279. BD*( 1) C 19 - O 28 2.80 0.83 0.046 256. BD*( 2) C 2 - C 7 /127. RY*( 4) C 7 1.48 1.17 0.096 256. BD*( 2) C 2 - C 7 /252. BD*( 1) C 1 - H 32 0.63 0.43 0.038 256. BD*( 2) C 2 - C 7 /253. BD*( 1) C 1 - H 33 0.63 0.43 0.038 258. BD*( 2) C 3 - C 4 / 87. RY*( 4) C 3 2.02 0.73 0.089 258. BD*( 2) C 3 - C 4 / 98. RY*( 5) C 4 1.76 0.90 0.092 263. BD*( 2) C 5 - C 6 /107. RY*( 4) C 5 0.80 1.71 0.072 263. BD*( 2) C 5 - C 6 /108. RY*( 5) C 5 0.64 0.94 0.047 263. BD*( 2) C 5 - C 6 /117. RY*( 4) C 6 0.93 1.62 0.075 268. BD*( 1) C 9 - O 10 /136. RY*( 2) C 9 1.39 1.09 0.133 268. BD*( 1) C 9 - O 10 /149. RY*( 5) O 10 0.97 2.08 0.156 268. BD*( 1) C 9 - O 10 /262. BD*( 1) C 5 - C 6 0.69 0.32 0.047 268. BD*( 1) C 9 - O 10 /265. BD*( 1) C 6 - C 7 0.75 0.31 0.050 268. BD*( 1) C 9 - O 10 /266. BD*( 1) C 6 - C 9 2.18 0.15 0.053 268. BD*( 1) C 9 - O 10 /271. BD*( 1) O 10 - C 11 26.78 0.02 0.058 270. BD*( 2) C 9 - O 18 /138. RY*( 4) C 9 1.09 2.12 0.123 270. BD*( 2) C 9 - O 18 /181. RY*( 2) O 18 0.81 1.03 0.074 270. BD*( 2) C 9 - O 18 /263. BD*( 2) C 5 - C 6 119.29 0.02 0.068 278. BD*( 1) C 19 - O 20 /191. RY*( 2) C 19 1.87 1.13 0.134 278. BD*( 1) C 19 - O 20 /192. RY*( 3) C 19 0.80 1.88 0.114 278. BD*( 1) C 19 - O 20 /196. RY*( 7) C 19 0.53 1.74 0.090 278. BD*( 1) C 19 - O 20 /200. RY*( 1) O 20 1.44 1.63 0.142 278. BD*( 1) C 19 - O 20 /205. RY*( 6) O 20 0.70 2.09 0.113 278. BD*( 1) C 19 - O 20 /260. BD*( 1) C 4 - C 5 0.94 0.31 0.048 278. BD*( 1) C 19 - O 20 /262. BD*( 1) C 5 - C 6 1.36 0.32 0.058 278. BD*( 1) C 19 - O 20 /264. BD*( 1) C 5 - C 19 2.37 0.15 0.048 278. BD*( 1) C 19 - O 20 /279. BD*( 1) C 19 - O 28 1.15 0.29 0.049 280. BD*( 2) C 19 - O 28 /193. RY*( 4) C 19 1.29 2.03 0.128 280. BD*( 2) C 19 - O 28 /238. RY*( 4) O 28 0.60 1.09 0.064 280. BD*( 2) C 19 - O 28 /263. BD*( 2) C 5 - C 6 113.94 0.02 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C13H16O4) 1. BD ( 1) C 1 - C 2 1.98494 -0.61509 265(v),257(v),255(g),254(g) 84(v),124(v) 2. BD ( 1) C 1 - H 31 1.99143 -0.51666 254(v),75(v) 3. BD ( 1) C 1 - H 32 1.98134 -0.51696 256(v),255(v),76(v) 4. BD ( 1) C 1 - H 33 1.98134 -0.51696 256(v),255(v),76(v) 5. BD ( 1) C 2 - C 3 1.98075 -0.69694 255(g),261(v),257(g),267(v) 95(v),125(v),250(g),259(g) 64(v),94(v),251(v) 6. BD ( 1) C 2 - C 7 1.97770 -0.69597 266(v),254(g),265(g),259(v) 115(v),114(v),267(g),250(g) 85(v),64(v) 7. BD ( 2) C 2 - C 7 1.61552 -0.25657 263(v),258(v),252(v),253(v) 87(v),118(v) 8. BD ( 1) C 3 - C 4 1.97975 -0.69016 264(v),250(v),260(g),254(g) 75(v),261(g),105(v),104(v) 259(g),74(v) 9. BD ( 2) C 3 - C 4 1.64559 -0.26061 256(v),263(v),108(v) 10. BD ( 1) C 3 - H 30 1.98399 -0.54111 255(v),260(v),74(v),94(v) 254(g),257(g) 11. BD ( 1) C 4 - C 5 1.97653 -0.69957 262(g),266(v),257(g),259(v) 261(g),279(v),85(v),264(g) 114(v),115(v),84(v),191(v) 12. BD ( 1) C 4 - H 29 1.97318 -0.54782 262(v),282(r),254(v),104(v) 260(g),84(v),257(g) 13. BD ( 1) C 5 - C 6 1.97403 -0.71123 260(g),265(g),278(v),261(v) 267(v),264(g),269(v),190(v) 266(g),124(v),95(v),94(v) 14. BD ( 2) C 5 - C 6 1.62471 -0.26646 258(v),280(v),270(v),256(v) 126(v),96(v),139(v),98(v) 195(v) 15. BD ( 1) C 5 - C 19 1.98095 -0.65986 265(v),257(v),114(v),260(g) 94(v),262(g),278(g),236(v) 203(v),237(v) 16. BD ( 1) C 6 - C 7 1.97361 -0.70022 262(g),264(v),250(v),268(v) 255(g),75(v),266(g),135(v) 267(g),105(v),74(v),104(v) 17. BD ( 1) C 6 - C 9 1.97885 -0.66015 260(v),255(v),271(v),262(g) 104(v),124(v),265(g),180(v) 18. BD ( 1) C 7 - H 8 1.98115 -0.53116 262(v),254(v),114(v),74(v) 255(g),265(g) 19. BD ( 1) C 9 - O 10 1.98630 -0.71628 265(v),272(v),268(g),115(v) 20. BD ( 1) C 9 - O 18 1.99607 -0.98071 135(g),262(v),115(v),266(g) 21. BD ( 2) C 9 - O 18 1.98060 -0.35097 263(v),270(g) 22. BD ( 1) O 10 - C 11 1.98295 -0.67745 266(v),235(r),275(v),135(v) 236(r) 23. BD ( 1) C 11 - C 12 1.98917 -0.58027 268(v),145(v) 24. BD ( 1) C 11 - H 16 1.98666 -0.49242 276(v),146(v),271(g) 25. BD ( 1) C 11 - H 17 1.98666 -0.49242 277(v),146(v),271(g) 26. BD ( 1) C 12 - H 13 1.98179 -0.48979 271(v) 27. BD ( 1) C 12 - H 14 1.99062 -0.48205 273(v) 28. BD ( 1) C 12 - H 15 1.99062 -0.48205 274(v) 29. BD ( 1) C 19 - O 20 1.98594 -0.74261 210(v),262(v),282(v),279(g) 30. BD ( 1) C 19 - O 28 1.98851 -0.93636 281(v),260(v),190(g),145(r) 105(v) 31. BD ( 2) C 19 - O 28 1.97197 -0.35797 263(v) 32. BD ( 1) O 20 - C 21 1.98992 -0.74319 279(v),285(v),194(v) 33. BD ( 1) C 21 - C 22 1.98976 -0.60534 278(v),201(v),283(g),284(g) 286(g),287(g) 34. BD ( 1) C 21 - H 26 1.97323 -0.53363 261(r),286(v),245(r),202(v) 221(v),281(g) 35. BD ( 1) C 21 - H 27 1.97323 -0.53363 261(r),287(v),245(r),202(v) 221(v),281(g) 36. BD ( 1) C 22 - H 23 1.98223 -0.50902 281(v) 37. BD ( 1) C 22 - H 24 1.98977 -0.50245 283(v) 38. BD ( 1) C 22 - H 25 1.98977 -0.50245 284(v) 39. CR ( 1) C 1 1.99940 -10.07084 74(v),255(v),254(v) 40. CR ( 1) C 2 1.99909 -10.08930 85(v),66(v),125(v),265(v) 259(v),257(v),267(v),124(v) 41. CR ( 1) C 3 1.99907 -10.07558 75(v),95(v),255(v),260(v) 250(v),261(v),97(v),74(v) 42. CR ( 1) C 4 1.99912 -10.06460 105(v),85(v),262(v),245(v) 264(v),254(v),259(v) 43. CR ( 1) C 5 1.99886 -10.09253 115(v),95(v),190(v),265(v) 266(v),261(v),257(v),191(v) 279(v) 44. CR ( 1) C 6 1.99885 -10.09742 125(v),105(v),136(v),264(v) 260(v),268(v),255(v),267(v) 262(g) 45. CR ( 1) C 7 1.99901 -10.07405 75(v),115(v),262(v),266(v) 254(v),250(v),114(v),134(v) 74(v) 46. CR ( 1) C 9 1.99934 -10.22514 268(g),114(v),262(v),271(v) 47. CR ( 1) O 10 1.99980 -18.97136 158(v),136(v),279(r),135(v) 48. CR ( 1) C 11 1.99927 -10.10143 271(g),167(v),268(v) 49. CR ( 1) C 12 1.99945 -10.03960 155(v) 50. CR ( 1) O 18 1.99981 -18.88851 135(v),266(v) 51. CR ( 1) C 19 1.99932 -10.21661 278(g),104(v),281(v),260(v) 52. CR ( 1) O 20 1.99981 -18.98534 191(v) 53. CR ( 1) C 21 1.99922 -10.13251 281(g),222(v),278(v) 54. CR ( 1) C 22 1.99944 -10.05781 210(v) 55. CR ( 1) O 28 1.99980 -18.88797 190(v),278(v),271(r) 56. LP ( 1) O 10 1.91801 -0.65543 279(r),235(r),269(v),271(g) 135(v),268(g),272(v),137(v) 158(v),273(v),274(v),136(v) 57. LP ( 2) O 10 1.79413 -0.29105 270(v),280(r),273(v),274(v) 138(v),159(v) 58. LP ( 1) O 18 1.97901 -0.70329 135(v),266(v),268(v) 59. LP ( 2) O 18 1.85180 -0.24762 268(v),266(v),137(v),136(v) 60. LP ( 1) O 20 1.96861 -0.60275 264(v),191(v),211(v),279(v) 282(v),283(v),284(v),210(v) 61. LP ( 2) O 20 1.82657 -0.28891 280(v),283(v),284(v),193(v) 212(v),198(v) 62. LP ( 1) O 28 1.96340 -0.65517 190(v),268(r),271(r),264(v) 63. LP ( 2) O 28 1.73720 -0.32234 278(v),271(r),264(v),145(r) 279(g),268(r),192(v),191(v) 64. RY*( 1) C 1 0.00239 0.77902 65. RY*( 2) C 1 0.00053 1.44835 66. RY*( 3) C 1 0.00033 0.63884 67. RY*( 4) C 1 0.00002 1.16143 68. RY*( 5) C 1 0.00002 2.25077 69. RY*( 6) C 1 0.00001 1.96553 70. RY*( 7) C 1 0.00001 1.91484 71. RY*( 8) C 1 0.00001 1.17701 72. RY*( 9) C 1 0.00001 4.12955 73. RY*( 10) C 1 0.00000 2.08054 74. RY*( 1) C 2 0.00491 1.27332 75. RY*( 2) C 2 0.00354 0.94544 76. RY*( 3) C 2 0.00149 0.93905 77. RY*( 4) C 2 0.00058 1.87121 78. RY*( 5) C 2 0.00035 1.48372 79. RY*( 6) C 2 0.00024 1.86920 80. RY*( 7) C 2 0.00011 1.61977 81. RY*( 8) C 2 0.00006 2.56715 82. RY*( 9) C 2 0.00004 3.38230 83. RY*( 10) C 2 0.00001 2.77783 84. RY*( 1) C 3 0.00499 1.25331 85. RY*( 2) C 3 0.00244 0.74004 86. RY*( 3) C 3 0.00050 1.87899 87. RY*( 4) C 3 0.00034 0.73350 88. RY*( 5) C 3 0.00028 1.17710 89. RY*( 6) C 3 0.00007 2.26437 90. RY*( 7) C 3 0.00004 3.36256 91. RY*( 8) C 3 0.00002 2.17677 92. RY*( 9) C 3 0.00000 1.69328 93. RY*( 10) C 3 0.00001 3.06018 94. RY*( 1) C 4 0.00472 1.26479 95. RY*( 2) C 4 0.00276 0.95968 96. RY*( 3) C 4 0.00062 1.77543 97. RY*( 4) C 4 0.00044 1.08515 98. RY*( 5) C 4 0.00043 0.90897 99. RY*( 6) C 4 0.00010 2.38502 100. RY*( 7) C 4 0.00004 1.66112 101. RY*( 8) C 4 0.00004 3.65471 102. RY*( 9) C 4 0.00004 2.27158 103. RY*( 10) C 4 0.00001 2.78545 104. RY*( 1) C 5 0.00526 1.37682 105. RY*( 2) C 5 0.00340 1.15870 106. RY*( 3) C 5 0.00110 1.14407 107. RY*( 4) C 5 0.00076 1.71817 108. RY*( 5) C 5 0.00036 0.94443 109. RY*( 6) C 5 0.00029 1.77774 110. RY*( 7) C 5 0.00021 2.35963 111. RY*( 8) C 5 0.00011 2.41717 112. RY*( 9) C 5 0.00004 3.77184 113. RY*( 10) C 5 0.00001 2.67685 114. RY*( 1) C 6 0.00616 1.38003 115. RY*( 2) C 6 0.00448 1.13965 116. RY*( 3) C 6 0.00087 1.19024 117. RY*( 4) C 6 0.00083 1.62955 118. RY*( 5) C 6 0.00038 1.03612 119. RY*( 6) C 6 0.00028 1.76862 120. RY*( 7) C 6 0.00018 2.31084 121. RY*( 8) C 6 0.00010 2.36386 122. RY*( 9) C 6 0.00005 3.67099 123. RY*( 10) C 6 0.00001 2.83013 124. RY*( 1) C 7 0.00482 1.21841 125. RY*( 2) C 7 0.00320 0.79846 126. RY*( 3) C 7 0.00059 1.38651 127. RY*( 4) C 7 0.00039 1.18808 128. RY*( 5) C 7 0.00037 1.13753 129. RY*( 6) C 7 0.00010 2.37752 130. RY*( 7) C 7 0.00004 3.63320 131. RY*( 8) C 7 0.00003 2.19000 132. RY*( 9) C 7 0.00002 1.74396 133. RY*( 10) C 7 0.00001 2.85323 134. RY*( 1) H 8 0.00186 0.58835 135. RY*( 1) C 9 0.01723 0.85046 136. RY*( 2) C 9 0.00557 1.30723 137. RY*( 3) C 9 0.00284 2.10483 138. RY*( 4) C 9 0.00223 2.11406 139. RY*( 5) C 9 0.00083 1.53454 140. RY*( 6) C 9 0.00078 1.88346 141. RY*( 7) C 9 0.00038 2.55380 142. RY*( 8) C 9 0.00016 2.90718 143. RY*( 9) C 9 0.00015 0.99465 144. RY*( 10) C 9 0.00002 2.45895 145. RY*( 1) O 10 0.01163 1.56553 146. RY*( 2) O 10 0.00208 1.14309 147. RY*( 3) O 10 0.00164 1.74227 148. RY*( 4) O 10 0.00067 2.24588 149. RY*( 5) O 10 0.00038 2.29497 150. RY*( 6) O 10 0.00025 1.99909 151. RY*( 7) O 10 0.00013 2.33010 152. RY*( 8) O 10 0.00008 1.95032 153. RY*( 9) O 10 0.00004 2.58983 154. RY*( 10) O 10 0.00001 3.77155 155. RY*( 1) C 11 0.00301 0.75559 156. RY*( 2) C 11 0.00148 1.29520 157. RY*( 3) C 11 0.00140 1.67643 158. RY*( 4) C 11 0.00126 0.77774 159. RY*( 5) C 11 0.00076 1.80162 160. RY*( 6) C 11 0.00045 2.19142 161. RY*( 7) C 11 0.00008 1.97330 162. RY*( 8) C 11 0.00002 1.69104 163. RY*( 9) C 11 0.00001 3.92120 164. RY*( 10) C 11 0.00001 2.14706 165. RY*( 1) C 12 0.00144 0.84993 166. RY*( 2) C 12 0.00114 1.04504 167. RY*( 3) C 12 0.00039 0.90295 168. RY*( 4) C 12 0.00017 1.18951 169. RY*( 5) C 12 0.00004 1.97766 170. RY*( 6) C 12 0.00000 4.09103 171. RY*( 7) C 12 0.00001 1.97630 172. RY*( 8) C 12 0.00001 1.63533 173. RY*( 9) C 12 0.00001 2.01759 174. RY*( 10) C 12 0.00000 2.01432 175. RY*( 1) H 13 0.00073 0.65478 176. RY*( 1) H 14 0.00143 0.67166 177. RY*( 1) H 15 0.00143 0.67166 178. RY*( 1) H 16 0.00263 0.64518 179. RY*( 1) H 17 0.00263 0.64518 180. RY*( 1) O 18 0.00121 1.25959 181. RY*( 2) O 18 0.00055 1.02241 182. RY*( 3) O 18 0.00024 2.35393 183. RY*( 4) O 18 0.00012 1.64443 184. RY*( 5) O 18 0.00008 1.96389 185. RY*( 6) O 18 0.00005 2.35492 186. RY*( 7) O 18 0.00002 1.82313 187. RY*( 8) O 18 0.00000 1.87302 188. RY*( 9) O 18 0.00001 2.81371 189. RY*( 10) O 18 0.00001 2.04435 190. RY*( 1) C 19 0.01255 0.82647 191. RY*( 2) C 19 0.00829 1.35240 192. RY*( 3) C 19 0.00269 2.09737 193. RY*( 4) C 19 0.00236 2.02070 194. RY*( 5) C 19 0.00124 1.87466 195. RY*( 6) C 19 0.00077 1.75095 196. RY*( 7) C 19 0.00025 1.95792 197. RY*( 8) C 19 0.00015 3.29439 198. RY*( 9) C 19 0.00011 0.87138 199. RY*( 10) C 19 0.00002 2.59623 200. RY*( 1) O 20 0.00332 1.84326 201. RY*( 2) O 20 0.00224 1.28913 202. RY*( 3) O 20 0.00168 1.09378 203. RY*( 4) O 20 0.00060 1.62525 204. RY*( 5) O 20 0.00010 1.96914 205. RY*( 6) O 20 0.00003 2.30860 206. RY*( 7) O 20 0.00003 3.86852 207. RY*( 8) O 20 0.00003 2.38817 208. RY*( 9) O 20 0.00002 1.88348 209. RY*( 10) O 20 0.00000 2.03857 210. RY*( 1) C 21 0.00220 0.86397 211. RY*( 2) C 21 0.00181 1.40189 212. RY*( 3) C 21 0.00144 1.25760 213. RY*( 4) C 21 0.00106 1.51097 214. RY*( 5) C 21 0.00095 1.89615 215. RY*( 6) C 21 0.00041 1.75929 216. RY*( 7) C 21 0.00024 2.10907 217. RY*( 8) C 21 0.00007 1.91925 218. RY*( 9) C 21 0.00003 1.52009 219. RY*( 10) C 21 0.00001 4.05267 220. RY*( 1) C 22 0.00215 0.75389 221. RY*( 2) C 22 0.00138 0.90236 222. RY*( 3) C 22 0.00042 0.72186 223. RY*( 4) C 22 0.00012 1.58552 224. RY*( 5) C 22 0.00004 1.80815 225. RY*( 6) C 22 0.00003 1.76105 226. RY*( 7) C 22 0.00001 1.95908 227. RY*( 8) C 22 0.00001 4.14460 228. RY*( 9) C 22 0.00000 1.88437 229. RY*( 10) C 22 0.00000 1.98736 230. RY*( 1) H 23 0.00085 0.63525 231. RY*( 1) H 24 0.00137 0.64276 232. RY*( 1) H 25 0.00137 0.64276 233. RY*( 1) H 26 0.00251 0.68773 234. RY*( 1) H 27 0.00251 0.68773 235. RY*( 1) O 28 0.00889 1.74279 236. RY*( 2) O 28 0.00197 1.28096 237. RY*( 3) O 28 0.00083 1.84197 238. RY*( 4) O 28 0.00064 1.08022 239. RY*( 5) O 28 0.00019 2.23035 240. RY*( 6) O 28 0.00011 2.57117 241. RY*( 7) O 28 0.00008 1.86233 242. RY*( 8) O 28 0.00003 1.82571 243. RY*( 9) O 28 0.00002 3.59175 244. RY*( 10) O 28 0.00003 2.05770 245. RY*( 1) H 29 0.00129 0.76671 246. RY*( 1) H 30 0.00089 0.54271 247. RY*( 1) H 31 0.00075 0.64971 248. RY*( 1) H 32 0.00081 0.63230 249. RY*( 1) H 33 0.00081 0.63230 250. BD*( 1) C 1 - C 2 0.01357 0.37069 251. BD*( 1) C 1 - H 31 0.00353 0.44649 252. BD*( 1) C 1 - H 32 0.00618 0.44286 253. BD*( 1) C 1 - H 33 0.00618 0.44286 254. BD*( 1) C 2 - C 3 0.02094 0.52374 255. BD*( 1) C 2 - C 7 0.01856 0.53058 256. BD*( 2) C 2 - C 7 0.29859 0.01519 258(v),263(v),127(g),252(v) 253(v) 257. BD*( 1) C 3 - C 4 0.01429 0.53159 258. BD*( 2) C 3 - C 4 0.29698 0.00773 263(v),256(v),87(g),98(g) 259. BD*( 1) C 3 - H 30 0.01133 0.44827 260. BD*( 1) C 4 - C 5 0.02111 0.52641 261. BD*( 1) C 4 - H 29 0.03648 0.48320 262. BD*( 1) C 5 - C 6 0.02685 0.53354 263. BD*( 2) C 5 - C 6 0.42230 0.00595 258(v),256(v),270(v),280(v) 117(g),107(g),108(g) 264. BD*( 1) C 5 - C 19 0.06174 0.36797 265. BD*( 1) C 6 - C 7 0.01648 0.52526 266. BD*( 1) C 6 - C 9 0.05317 0.36839 267. BD*( 1) C 7 - H 8 0.01280 0.46212 268. BD*( 1) C 9 - O 10 0.13224 0.21567 271(g),266(g),136(g),278(r) 149(g),265(v),262(v) 269. BD*( 1) C 9 - O 18 0.01424 0.49673 270. BD*( 2) C 9 - O 18 0.24156 -0.01012 263(v),280(r),138(g),181(g) 271. BD*( 1) O 10 - C 11 0.07632 0.23210 272. BD*( 1) C 11 - C 12 0.00973 0.39106 273. BD*( 1) C 11 - H 16 0.01761 0.48258 274. BD*( 1) C 11 - H 17 0.01761 0.48258 275. BD*( 1) C 12 - H 13 0.00355 0.47122 276. BD*( 1) C 12 - H 14 0.00796 0.47837 277. BD*( 1) C 12 - H 15 0.00796 0.47837 278. BD*( 1) C 19 - O 20 0.18086 0.21774 281(g),191(g),264(g),268(r) 200(g),262(v),279(g),260(v) 192(g),205(g),196(g) 279. BD*( 1) C 19 - O 28 0.03655 0.50517 280. BD*( 2) C 19 - O 28 0.25479 -0.01253 263(v),270(r),193(g),238(g) 281. BD*( 1) O 20 - C 21 0.04908 0.21191 282. BD*( 1) C 21 - C 22 0.01625 0.37449 283. BD*( 1) C 21 - H 26 0.02124 0.42719 284. BD*( 1) C 21 - H 27 0.02124 0.42719 285. BD*( 1) C 22 - H 23 0.00473 0.44844 286. BD*( 1) C 22 - H 24 0.00661 0.45867 287. BD*( 1) C 22 - H 25 0.00661 0.45867 ------------------------------- Total Lewis 123.31853 ( 97.8718%) Valence non-Lewis 2.46781 ( 1.9586%) Rydberg non-Lewis 0.21367 ( 0.1696%) ------------------------------- Total unit 1 126.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C13H16O4\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C13H16O4\\0,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,-18 0.,0\C,4,1.4245,3,120.,2,0.,0\C,5,1.4245,4,120.,3,0.00000085,0\C,2,1.4 245,3,120.,4,0.,0\H,7,1.09,2,120.,3,180.,0\C,6,1.54,7,120.,2,180.,0\O, 9,1.5,6,120.,7,-180.,0\C,10,1.5,9,120.,6,180.,0\C,11,1.54,10,109.47122 063,9,-180.,0\H,12,1.09,11,109.47122063,10,180.,0\H,12,1.09,11,109.471 22063,10,-60.,0\H,12,1.09,11,109.47122063,10,60.,0\H,11,1.09,12,109.47 122063,13,60.,0\H,11,1.09,12,109.47122063,13,-60.,0\O,9,1.275,6,120.,7 ,0.,0\C,5,1.54,4,120.,3,179.9999991,0\O,19,1.5,5,120.,4,0.,0\C,20,1.5, 19,120.,5,0.,0\C,21,1.54,20,109.47122063,19,180.,0\H,22,1.09,21,109.47 122063,20,180.,0\H,22,1.09,21,109.47122063,20,-60.,0\H,22,1.09,21,109. 47122063,20,60.,0\H,21,1.09,22,109.47122063,23,60.,0\H,21,1.09,22,109. 47122063,23,-60.,0\O,19,1.275,5,120.,4,-180.,0\H,4,1.09,3,120.,2,180., 0\H,3,1.09,2,120.,7,-180.,0\H,1,1.09,2,109.47122063,3,179.9999991,0\H, 1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Versio n=ES64L-G16RevB.01\State=1-A'\HF=-805.66564\RMSD=7.949e-09\Dipole=1.72 00086,0.,-1.1620435\Quadrupole=0.9436477,-3.0385335,2.0948858,0.,-6.40 46593,0.\PG=CS [SG(C13H6O4),X(H10)]\\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 4 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 37.3 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 22:08:57 2019.