Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610697/Gau-1590.inp" -scrdir="/scratch/webmo-5066/610697/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1591. 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; -------- C12H14O4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 O 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 17 A19 18 D18 0 H 16 B21 17 A20 18 D19 0 O 14 B22 13 A21 12 D20 0 H 12 B23 11 A22 10 D21 0 H 11 B24 10 A23 9 D22 0 H 10 B25 11 A24 12 D23 0 H 9 B26 10 A25 11 D24 0 O 7 B27 8 A26 9 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.54 B8 1.4245 B9 1.4245 B10 1.4245 B11 1.4245 B12 1.4245 B13 1.54 B14 1.5 B15 1.5 B16 1.54 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.275 B23 1.09 B24 1.09 B25 1.09 B26 1.09 B27 1.275 B28 1.09 B29 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 A21 120. A22 120. A23 120. A24 120. A25 120. A26 120. A27 109.47122 A28 109.47122 D1 120. D2 -120. D3 180. D4 -180. D5 -180. D6 -180. D7 -180. D8 0. D9 0. D10 0. D11 -180. D12 0. D13 0. D14 -180. D15 180. D16 -60. D17 60. D18 60. D19 -60. D20 180. D21 180. D22 -180. D23 -180. D24 180. D25 0. D26 60. D27 -60. 12 tetrahedral angles replaced. 12 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 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 -0.000000 -0.500000 7 6 0 -1.688308 -0.000000 -1.974745 8 6 0 -3.140234 -0.000000 -2.488078 9 6 0 -3.400532 -0.000000 -3.888594 10 6 0 -4.743563 -0.000000 -4.363428 11 6 0 -5.826297 0.000000 -3.437745 12 6 0 -5.565999 0.000000 -2.037229 13 6 0 -4.222967 0.000000 -1.562395 14 6 0 -3.941564 0.000000 -0.048324 15 8 0 -5.081683 0.000000 0.926421 16 6 0 -6.495897 0.000000 0.426421 17 6 0 -7.463847 0.000000 1.624199 18 1 0 -8.491509 0.000000 1.260865 19 1 0 -7.292570 -0.889981 2.229754 20 1 0 -7.292570 0.889981 2.229754 21 1 0 -6.667174 0.889981 -0.179135 22 1 0 -6.667174 -0.889981 -0.179135 23 8 0 -2.739482 0.000000 0.376676 24 1 0 -6.394485 0.000000 -1.328914 25 1 0 -6.853958 0.000000 -3.801078 26 1 0 -4.942738 -0.000000 -5.435076 27 1 0 -2.572045 -0.000000 -4.596909 28 8 0 -0.719206 -0.000000 -2.803278 29 1 0 0.513831 -0.889981 -0.363333 30 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 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 4.006445 5.107493 6.054407 5.193703 5.193703 9 C 5.165731 6.405720 7.290770 6.532345 6.532345 10 C 6.445222 7.573100 8.519350 7.612818 7.612818 11 C 6.764896 7.663137 8.689296 7.585610 7.585610 12 C 5.927111 6.616412 7.681431 6.468732 6.468732 13 C 4.502725 5.240068 6.291294 5.153740 5.153740 14 C 3.941860 4.249553 5.338742 4.043561 4.043561 15 O 5.165439 5.118592 6.186959 4.755176 4.755176 16 C 6.509878 6.590655 7.667151 6.225628 6.225628 17 C 7.638523 7.464322 8.496096 7.012326 7.012326 18 H 8.584609 8.496096 9.540827 8.052837 8.052837 19 H 7.677594 7.378984 8.374060 7.016133 6.786594 20 H 7.677594 7.378984 8.374060 6.786594 7.016133 21 H 6.728697 6.942528 8.021174 6.496176 6.735619 22 H 6.728697 6.942528 8.021174 6.735619 6.496176 23 O 2.765257 2.976254 4.064733 2.841878 2.841879 24 H 6.531114 7.008574 8.095412 6.769164 6.769164 25 H 7.837407 8.689296 9.729350 8.574940 8.574940 26 H 7.346476 8.548821 9.460334 8.617397 8.617397 27 H 5.267541 6.654101 7.430413 6.876151 6.876151 28 O 2.894067 4.402422 5.020332 4.794417 4.794417 29 H 1.090000 2.163046 2.488748 3.059760 2.488748 30 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 C 3.927853 2.567982 1.424500 0.000000 10 C 5.100063 3.878194 2.467306 1.424500 0.000000 11 C 5.300643 4.389000 2.849000 2.467306 1.424500 12 C 4.427233 3.878194 2.467306 2.849000 2.467306 13 C 3.002962 2.567982 1.424500 2.467306 2.849000 14 C 2.567394 2.964500 2.567982 3.878194 4.389000 15 O 3.935100 4.464500 3.927853 5.100063 5.300643 16 C 5.165439 5.373873 4.444635 5.310428 5.100326 17 C 6.411731 6.805090 5.966947 6.848461 6.576596 18 H 7.293063 7.533440 6.533814 7.241201 6.758681 19 H 6.542072 7.062410 6.347591 7.305766 7.124574 20 H 6.542072 7.062410 6.347591 7.305766 7.124574 21 H 5.337472 5.367065 4.308433 5.022261 4.690485 22 H 5.337472 5.367065 4.308433 5.022261 4.690485 23 O 1.588993 2.575684 2.892649 4.316192 5.146350 24 H 5.048783 4.750285 3.454536 3.939000 3.454536 25 H 6.363014 5.479000 3.939000 3.454536 2.184034 26 H 6.066750 4.750285 3.454536 2.184034 1.090000 27 H 4.257374 2.767081 2.184034 1.090000 2.184034 28 O 2.405852 1.275000 2.441460 2.892649 4.316192 29 H 2.127933 2.870214 4.319583 5.342449 6.665809 30 H 2.127933 2.870214 4.319583 5.342449 6.665809 11 12 13 14 15 11 C 0.000000 12 C 1.424500 0.000000 13 C 2.467306 1.424500 0.000000 14 C 3.878194 2.567982 1.540000 0.000000 15 O 4.427233 3.002962 2.632793 1.500000 0.000000 16 C 3.921752 2.633302 3.020199 2.598076 1.500000 17 C 5.320230 4.124061 4.545073 3.899207 2.482257 18 H 5.401879 4.408632 5.117739 4.734552 3.426188 19 H 5.921366 4.688311 4.959328 4.148609 2.716389 20 H 5.921366 4.688311 4.959328 4.148609 2.716389 21 H 3.481046 2.336058 2.946120 2.870214 2.127933 22 H 3.481046 2.336058 2.946120 2.870214 2.127933 23 O 4.906957 3.717006 2.441460 1.275000 2.405852 24 H 2.184034 1.090000 2.184034 2.767081 2.609595 25 H 1.090000 2.184034 3.454536 4.750285 5.048783 26 H 2.184034 3.454536 3.939000 5.479000 6.363014 27 H 3.454536 3.939000 3.454536 4.750285 6.066750 28 O 5.146350 4.906957 3.717006 4.239500 5.739500 29 H 7.102203 6.368541 4.966596 4.554321 5.810793 30 H 7.102203 6.368541 4.966596 4.554321 5.810793 16 17 18 19 20 16 C 0.000000 17 C 1.540000 0.000000 18 H 2.163046 1.090000 0.000000 19 H 2.163046 1.090000 1.779963 0.000000 20 H 2.163046 1.090000 1.779963 1.779963 0.000000 21 H 1.090000 2.163046 2.488748 3.059760 2.488748 22 H 1.090000 2.163046 2.488748 2.488748 3.059760 23 O 3.756744 4.886301 5.819588 4.995656 4.995656 24 H 1.758262 3.140766 3.332337 3.776605 3.776605 25 H 4.242635 5.459450 5.320230 6.111905 6.111905 26 H 6.063781 7.495955 7.578219 8.066188 8.066188 27 H 6.374202 7.914033 8.327880 8.347380 8.347380 28 O 6.618241 8.068007 8.770744 8.326620 8.326620 29 H 7.109997 8.269565 9.193815 8.225813 8.416191 30 H 7.109997 8.269565 9.193815 8.416191 8.225813 21 22 23 24 25 21 H 0.000000 22 H 1.779963 0.000000 23 O 4.065434 4.065434 0.000000 24 H 1.479330 1.479330 4.033371 0.000000 25 H 3.734358 3.734358 5.863663 2.514500 0.000000 26 H 5.602737 5.602737 6.215367 4.355242 2.514500 27 H 6.089243 6.089243 4.976402 5.029000 4.355242 28 O 6.561746 6.561746 3.767442 5.863663 6.215367 29 H 7.400610 7.183367 3.453075 7.032016 8.178904 30 H 7.183367 7.400610 3.453075 7.032016 8.178904 26 27 28 29 30 26 H 0.000000 27 H 2.514500 0.000000 28 O 4.976402 2.578783 0.000000 29 H 7.502585 5.313930 2.875026 0.000000 30 H 7.502585 5.313930 2.875026 1.779963 0.000000 Stoichiometry C12H14O4 Framework group CS[SG(C12H6O4),X(H8)] Deg. of freedom 53 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 3.044447 -2.021091 0.000000 2 6 0 4.214970 -1.020353 0.000000 3 1 0 5.158938 -1.565353 0.000000 4 1 0 4.157230 -0.393696 -0.889981 5 1 0 4.157230 -0.393696 0.889981 6 8 0 1.745409 -1.271091 0.000000 7 6 0 0.446371 -2.021091 0.000000 8 6 0 -0.887308 -1.251091 0.000000 9 6 0 -2.120961 -1.963341 0.000000 10 6 0 -3.354614 -1.251091 0.000000 11 6 0 -3.354614 0.173409 -0.000000 12 6 0 -2.120961 0.885659 -0.000000 13 6 0 -0.887308 0.173409 -0.000000 14 6 0 0.446371 0.943409 -0.000000 15 8 0 0.446371 2.443409 -0.000000 16 6 0 -0.852667 3.193409 -0.000000 17 6 0 -0.571264 4.707480 -0.000000 18 1 0 -1.515231 5.252480 -0.000000 19 1 0 0.000308 4.970804 0.889981 20 1 0 0.000308 4.970804 -0.889981 21 1 0 -1.424238 2.930085 -0.889981 22 1 0 -1.424238 2.930085 0.889981 23 8 0 1.550553 0.305909 0.000000 24 1 0 -2.120961 1.975659 -0.000000 25 1 0 -4.298582 0.718409 -0.000000 26 1 0 -4.298582 -1.796091 0.000000 27 1 0 -2.120961 -3.053341 0.000000 28 8 0 0.446371 -3.296091 0.000000 29 1 0 3.102188 -2.647749 0.889981 30 1 0 3.102188 -2.647749 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6196401 0.4240866 0.2533842 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 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 **** 4 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 **** 5 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 **** 6 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 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 0.3047524880D+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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 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 **** 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 **** There are 196 symmetry adapted cartesian basis functions of A' symmetry. There are 72 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 72 symmetry adapted basis functions of A" symmetry. 268 basis functions, 504 primitive gaussians, 268 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1091.2102698962 Hartrees. NAtoms= 30 NActive= 30 NUniq= 26 SFac= 1.33D+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= 268 RedAO= T EigKep= 4.40D-04 NBF= 196 72 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 196 72 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') 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') 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) = -766.347219073 A.U. after 18 cycles NFock= 18 Conv=0.81D-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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17533 -19.15954 -19.13658 -19.13529 -10.32686 Alpha occ. eigenvalues -- -10.32114 -10.24901 -10.24547 -10.24283 -10.22724 Alpha occ. eigenvalues -- -10.22649 -10.22594 -10.21653 -10.21536 -10.18828 Alpha occ. eigenvalues -- -10.16861 -1.07121 -1.02366 -0.99751 -0.95563 Alpha occ. eigenvalues -- -0.87275 -0.78212 -0.77660 -0.76678 -0.74336 Alpha occ. eigenvalues -- -0.66516 -0.66050 -0.63345 -0.60820 -0.60213 Alpha occ. eigenvalues -- -0.54686 -0.53480 -0.51878 -0.48841 -0.48244 Alpha occ. eigenvalues -- -0.47741 -0.46233 -0.46221 -0.44969 -0.42933 Alpha occ. eigenvalues -- -0.42167 -0.40303 -0.40091 -0.39081 -0.38988 Alpha occ. eigenvalues -- -0.38309 -0.37774 -0.37605 -0.37149 -0.36489 Alpha occ. eigenvalues -- -0.34616 -0.33641 -0.30445 -0.30248 -0.28137 Alpha occ. eigenvalues -- -0.27126 -0.26913 -0.25501 -0.14392 Alpha virt. eigenvalues -- -0.07573 -0.05364 0.01515 0.03466 0.06709 Alpha virt. eigenvalues -- 0.08252 0.08744 0.10435 0.12303 0.12864 Alpha virt. eigenvalues -- 0.13082 0.14031 0.15023 0.16254 0.16418 Alpha virt. eigenvalues -- 0.16763 0.17460 0.17690 0.18136 0.19123 Alpha virt. eigenvalues -- 0.19464 0.20446 0.20673 0.22273 0.23384 Alpha virt. eigenvalues -- 0.25126 0.26280 0.27410 0.28551 0.31726 Alpha virt. eigenvalues -- 0.35439 0.36353 0.40750 0.47562 0.49372 Alpha virt. eigenvalues -- 0.49997 0.50376 0.51804 0.52849 0.53306 Alpha virt. eigenvalues -- 0.53570 0.54057 0.55084 0.55425 0.55674 Alpha virt. eigenvalues -- 0.56064 0.56633 0.57569 0.58208 0.58247 Alpha virt. eigenvalues -- 0.60045 0.60797 0.62225 0.63167 0.64138 Alpha virt. eigenvalues -- 0.64838 0.65403 0.65544 0.68398 0.69114 Alpha virt. eigenvalues -- 0.72765 0.75590 0.77262 0.78957 0.79685 Alpha virt. eigenvalues -- 0.80421 0.81363 0.83635 0.84853 0.87566 Alpha virt. eigenvalues -- 0.87680 0.88823 0.89213 0.89822 0.90168 Alpha virt. eigenvalues -- 0.90326 0.91414 0.91659 0.92794 0.94302 Alpha virt. eigenvalues -- 0.95092 0.96590 0.96649 0.98173 0.99566 Alpha virt. eigenvalues -- 1.01247 1.02506 1.04746 1.05573 1.07268 Alpha virt. eigenvalues -- 1.07993 1.13222 1.14027 1.16473 1.19654 Alpha virt. eigenvalues -- 1.19680 1.20665 1.22246 1.23236 1.26948 Alpha virt. eigenvalues -- 1.27039 1.33626 1.34363 1.34984 1.35778 Alpha virt. eigenvalues -- 1.39285 1.39538 1.39986 1.42804 1.43651 Alpha virt. eigenvalues -- 1.45298 1.46260 1.47267 1.48049 1.48164 Alpha virt. eigenvalues -- 1.50458 1.54263 1.55889 1.59537 1.64879 Alpha virt. eigenvalues -- 1.67387 1.70319 1.72309 1.73060 1.73364 Alpha virt. eigenvalues -- 1.76218 1.77540 1.77883 1.79688 1.80358 Alpha virt. eigenvalues -- 1.82480 1.82810 1.86334 1.88601 1.89969 Alpha virt. eigenvalues -- 1.91445 1.92067 1.92245 1.93217 1.94645 Alpha virt. eigenvalues -- 1.95647 1.97263 1.97650 1.98339 2.02167 Alpha virt. eigenvalues -- 2.04587 2.06756 2.06860 2.09552 2.09793 Alpha virt. eigenvalues -- 2.10656 2.12566 2.16712 2.16975 2.20308 Alpha virt. eigenvalues -- 2.21557 2.22616 2.23931 2.25307 2.25782 Alpha virt. eigenvalues -- 2.29193 2.29373 2.30846 2.31021 2.34158 Alpha virt. eigenvalues -- 2.36783 2.38172 2.39874 2.44836 2.45138 Alpha virt. eigenvalues -- 2.51978 2.52658 2.54298 2.58217 2.59550 Alpha virt. eigenvalues -- 2.61099 2.62516 2.63935 2.64729 2.67916 Alpha virt. eigenvalues -- 2.69897 2.72958 2.77521 2.81995 2.84003 Alpha virt. eigenvalues -- 2.89679 2.92694 2.96762 3.00328 3.03162 Alpha virt. eigenvalues -- 3.22460 3.26054 3.39028 3.83324 4.01171 Alpha virt. eigenvalues -- 4.02069 4.06237 4.09087 4.11787 4.18920 Alpha virt. eigenvalues -- 4.23834 4.26117 4.32058 4.38870 4.40840 Alpha virt. eigenvalues -- 4.44470 4.51005 4.71190 4.80318 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17533 -19.15954 -19.13658 -19.13529 -10.32686 1 1 C 1S 0.00000 0.00005 -0.00001 -0.00000 0.00001 2 2S 0.00002 0.00012 -0.00003 -0.00006 -0.00002 3 2PX -0.00002 -0.00031 0.00001 -0.00005 -0.00004 4 2PY 0.00000 0.00024 -0.00008 0.00009 0.00003 5 2PZ 0.00000 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3PX 0.23813 119 3PY 0.19085 120 3PZ 0.42296 121 4XX 0.01015 122 4YY 0.00276 123 4ZZ -0.02433 124 4XY 0.01327 125 4XZ 0.00260 126 4YZ 0.00440 127 12 C 1S 1.99195 128 2S 0.71234 129 2PX 0.74066 130 2PY 0.78679 131 2PZ 0.53472 132 3S 0.54277 133 3PX 0.18229 134 3PY 0.22086 135 3PZ 0.41829 136 4XX 0.00106 137 4YY 0.01444 138 4ZZ -0.02395 139 4XY 0.01008 140 4XZ 0.00547 141 4YZ 0.00201 142 13 C 1S 1.99195 143 2S 0.71055 144 2PX 0.72357 145 2PY 0.74361 146 2PZ 0.57919 147 3S 0.52251 148 3PX 0.15131 149 3PY 0.13276 150 3PZ 0.42386 151 4XX 0.00366 152 4YY 0.00381 153 4ZZ -0.02360 154 4XY 0.01306 155 4XZ 0.00400 156 4YZ 0.00547 157 14 C 1S 1.99216 158 2S 0.73244 159 2PX 0.74034 160 2PY 0.60290 161 2PZ 0.48802 162 3S 0.39864 163 3PX 0.11823 164 3PY 0.01337 165 3PZ 0.30949 166 4XX 0.01791 167 4YY 0.01136 168 4ZZ -0.02675 169 4XY 0.02938 170 4XZ 0.01110 171 4YZ 0.01215 172 15 O 1S 1.99253 173 2S 0.91215 174 2PX 0.91398 175 2PY 0.83049 176 2PZ 1.08223 177 3S 1.05794 178 3PX 0.52700 179 3PY 0.48365 180 3PZ 0.70022 181 4XX -0.00217 182 4YY 0.01054 183 4ZZ -0.01860 184 4XY 0.00541 185 4XZ 0.00253 186 4YZ 0.00247 187 16 C 1S 1.99208 188 2S 0.69445 189 2PX 0.60498 190 2PY 0.68637 191 2PZ 0.73707 192 3S 0.56941 193 3PX 0.20487 194 3PY 0.23814 195 3PZ 0.28217 196 4XX 0.00260 197 4YY -0.00157 198 4ZZ 0.00733 199 4XY 0.01439 200 4XZ 0.01774 201 4YZ 0.00655 202 17 C 1S 1.99187 203 2S 0.67937 204 2PX 0.72215 205 2PY 0.68281 206 2PZ 0.72993 207 3S 0.63303 208 3PX 0.33512 209 3PY 0.28513 210 3PZ 0.37663 211 4XX 0.00452 212 4YY -0.00339 213 4ZZ 0.00696 214 4XY 0.00703 215 4XZ 0.00841 216 4YZ 0.00431 217 18 H 1S 0.52695 218 2S 0.32566 219 19 H 1S 0.52557 220 2S 0.30636 221 20 H 1S 0.52557 222 2S 0.30636 223 21 H 1S 0.54489 224 2S 0.28492 225 22 H 1S 0.54489 226 2S 0.28492 227 23 O 1S 1.99271 228 2S 0.94674 229 2PX 0.95419 230 2PY 1.00934 231 2PZ 0.84424 232 3S 1.03276 233 3PX 0.50786 234 3PY 0.48429 235 3PZ 0.57450 236 4XX -0.00224 237 4YY 0.00861 238 4ZZ -0.01251 239 4XY 0.01070 240 4XZ 0.00683 241 4YZ 0.00400 242 24 H 1S 0.53127 243 2S 0.34860 244 25 H 1S 0.52999 245 2S 0.32277 246 26 H 1S 0.52916 247 2S 0.31758 248 27 H 1S 0.52199 249 2S 0.29650 250 28 O 1S 1.99256 251 2S 0.91298 252 2PX 1.10763 253 2PY 0.88266 254 2PZ 0.83716 255 3S 1.06780 256 3PX 0.68546 257 3PY 0.44053 258 3PZ 0.57034 259 4XX -0.01549 260 4YY 0.00198 261 4ZZ -0.01089 262 4XY 0.00611 263 4XZ 0.00007 264 4YZ 0.00895 265 29 H 1S 0.53403 266 2S 0.32043 267 30 H 1S 0.53403 268 2S 0.32043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930361 0.378997 -0.028557 -0.031434 -0.031434 0.047166 2 C 0.378997 5.102736 0.366903 0.370722 0.370722 -0.043911 3 H -0.028557 0.366903 0.569603 -0.028107 -0.028107 0.002186 4 H -0.031434 0.370722 -0.028107 0.548952 -0.027274 0.003030 5 H -0.031434 0.370722 -0.028107 -0.027274 0.548952 0.003030 6 O 0.047166 -0.043911 0.002186 0.003030 0.003030 8.961927 7 C 0.026140 0.003559 -0.000026 -0.000162 -0.000162 0.133632 8 C 0.004860 -0.000007 0.000001 -0.000012 -0.000012 -0.050073 9 C 0.000059 0.000000 -0.000000 -0.000000 -0.000000 0.002316 10 C -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000005 11 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 12 C 0.000009 -0.000000 -0.000000 -0.000000 -0.000000 -0.000156 13 C -0.001022 0.000006 0.000000 0.000016 0.000016 0.003117 14 C -0.002551 0.000008 -0.000002 0.000360 0.000360 0.039599 15 O 0.000044 -0.000004 -0.000000 -0.000009 -0.000009 -0.000716 16 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000050 17 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.049604 0.003836 0.000154 0.000079 0.000079 -0.580903 24 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 25 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 27 H 0.000009 -0.000000 -0.000000 -0.000000 -0.000000 0.000120 28 O -0.004521 0.000204 0.000005 -0.000001 -0.000001 -0.061131 29 H 0.358221 -0.049060 -0.000774 0.005565 -0.004658 -0.020736 30 H 0.358221 -0.049060 -0.000774 -0.004658 0.005565 -0.020736 7 8 9 10 11 12 1 C 0.026140 0.004860 0.000059 -0.000001 0.000000 0.000009 2 C 0.003559 -0.000007 0.000000 -0.000000 0.000000 -0.000000 3 H -0.000026 0.000001 -0.000000 0.000000 0.000000 -0.000000 4 H -0.000162 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 5 H -0.000162 -0.000012 -0.000000 0.000000 -0.000000 -0.000000 6 O 0.133632 -0.050073 0.002316 -0.000005 -0.000003 -0.000156 7 C 4.532158 0.319118 -0.046865 0.004847 -0.000094 0.005639 8 C 0.319118 5.000680 0.488758 -0.022331 -0.029914 -0.056588 9 C -0.046865 0.488758 5.040629 0.476721 -0.025871 -0.042622 10 C 0.004847 -0.022331 0.476721 4.919307 0.513360 -0.023295 11 C -0.000094 -0.029914 -0.025871 0.513360 4.924151 0.496072 12 C 0.005639 -0.056588 -0.042622 -0.023295 0.496072 5.113523 13 C -0.020035 0.425508 -0.058472 -0.032544 -0.027549 0.463451 14 C -0.020691 -0.017670 0.007791 -0.000497 0.004409 -0.042689 15 O -0.000148 0.002760 0.000029 -0.000014 0.000195 0.004542 16 C 0.000013 -0.000294 -0.000022 -0.000012 0.001617 -0.051054 17 C -0.000000 0.000012 0.000000 0.000000 -0.000113 0.003859 18 H 0.000000 -0.000000 -0.000000 0.000000 0.000004 -0.000049 19 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000094 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000094 21 H 0.000005 -0.000207 -0.000020 -0.000029 0.001668 -0.024762 22 H 0.000005 -0.000207 -0.000020 -0.000029 0.001668 -0.024762 23 O 0.024639 0.000360 0.000665 -0.000016 -0.000027 0.004239 24 H -0.000092 0.001955 0.000584 0.004233 -0.028879 0.346399 25 H 0.000005 0.000507 0.003755 -0.040196 0.359831 -0.035852 26 H -0.000095 0.002958 -0.037195 0.361094 -0.038550 0.003875 27 H -0.006527 -0.036381 0.354337 -0.038492 0.003751 0.000242 28 O 0.467933 -0.069938 0.000824 0.000690 -0.000006 -0.000049 29 H -0.007162 -0.000172 -0.000009 0.000000 -0.000000 -0.000000 30 H -0.007162 -0.000172 -0.000009 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.001022 -0.002551 0.000044 -0.000002 0.000000 -0.000000 2 C 0.000006 0.000008 -0.000004 0.000000 -0.000000 0.000000 3 H 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000 4 H 0.000016 0.000360 -0.000009 0.000000 -0.000000 0.000000 5 H 0.000016 0.000360 -0.000009 0.000000 -0.000000 0.000000 6 O 0.003117 0.039599 -0.000716 0.000050 -0.000000 0.000000 7 C -0.020035 -0.020691 -0.000148 0.000013 -0.000000 0.000000 8 C 0.425508 -0.017670 0.002760 -0.000294 0.000012 -0.000000 9 C -0.058472 0.007791 0.000029 -0.000022 0.000000 -0.000000 10 C -0.032544 -0.000497 -0.000014 -0.000012 0.000000 0.000000 11 C -0.027549 0.004409 0.000195 0.001617 -0.000113 0.000004 12 C 0.463451 -0.042689 0.004542 -0.051054 0.003859 -0.000049 13 C 5.175567 0.264015 -0.077642 -0.009394 0.000302 0.000020 14 C 0.264015 4.708248 0.138812 0.012188 0.000559 -0.000033 15 O -0.077642 0.138812 8.419902 0.157854 -0.034377 0.002308 16 C -0.009394 0.012188 0.157854 4.938877 0.345840 -0.027153 17 C 0.000302 0.000559 -0.034377 0.345840 5.130937 0.360058 18 H 0.000020 -0.000033 0.002308 -0.027153 0.360058 0.573130 19 H -0.000015 0.000028 0.001490 -0.025398 0.369873 -0.027550 20 H -0.000015 0.000028 0.001490 -0.025398 0.369873 -0.027550 21 H 0.000043 -0.002959 -0.032921 0.369154 -0.041225 -0.000385 22 H 0.000043 -0.002959 -0.032921 0.369154 -0.041225 -0.000385 23 O -0.076019 0.375306 -0.041642 0.001525 -0.000032 0.000000 24 H -0.056555 -0.010912 -0.008675 -0.001042 -0.000463 0.000198 25 H 0.003515 -0.000061 0.000004 0.000095 0.000001 -0.000001 26 H 0.000670 0.000005 -0.000000 0.000000 -0.000000 0.000000 27 H 0.004702 -0.000029 0.000000 -0.000000 0.000000 -0.000000 28 O 0.003924 -0.000131 -0.000000 0.000000 -0.000000 0.000000 29 H 0.000035 0.000105 -0.000001 0.000000 -0.000000 0.000000 30 H 0.000035 0.000105 -0.000001 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 -0.000000 -0.000000 0.049604 0.000000 2 C -0.000000 -0.000000 0.000000 0.000000 0.003836 -0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000154 -0.000000 4 H 0.000000 -0.000000 0.000000 0.000000 0.000079 -0.000000 5 H -0.000000 0.000000 0.000000 0.000000 0.000079 -0.000000 6 O -0.000000 -0.000000 0.000000 0.000000 -0.580903 -0.000002 7 C 0.000000 0.000000 0.000005 0.000005 0.024639 -0.000092 8 C -0.000000 -0.000000 -0.000207 -0.000207 0.000360 0.001955 9 C -0.000000 -0.000000 -0.000020 -0.000020 0.000665 0.000584 10 C -0.000000 -0.000000 -0.000029 -0.000029 -0.000016 0.004233 11 C 0.000002 0.000002 0.001668 0.001668 -0.000027 -0.028879 12 C -0.000094 -0.000094 -0.024762 -0.024762 0.004239 0.346399 13 C -0.000015 -0.000015 0.000043 0.000043 -0.076019 -0.056555 14 C 0.000028 0.000028 -0.002959 -0.002959 0.375306 -0.010912 15 O 0.001490 0.001490 -0.032921 -0.032921 -0.041642 -0.008675 16 C -0.025398 -0.025398 0.369154 0.369154 0.001525 -0.001042 17 C 0.369873 0.369873 -0.041225 -0.041225 -0.000032 -0.000463 18 H -0.027550 -0.027550 -0.000385 -0.000385 0.000000 0.000198 19 H 0.540994 -0.026128 0.005316 -0.006741 -0.000003 0.000156 20 H -0.026128 0.540994 -0.006741 0.005316 -0.000003 0.000156 21 H 0.005316 -0.006741 0.631464 -0.070938 -0.000018 0.002346 22 H -0.006741 0.005316 -0.070938 0.631464 -0.000018 0.002346 23 O -0.000003 -0.000003 -0.000018 -0.000018 8.604907 0.000007 24 H 0.000156 0.000156 0.002346 0.002346 0.000007 0.634037 25 H 0.000000 0.000000 0.000018 0.000018 0.000000 -0.005783 26 H 0.000000 0.000000 0.000001 0.000001 -0.000000 -0.000152 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000013 0.000011 28 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000562 0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.002064 -0.000000 30 H -0.000000 -0.000000 0.000000 -0.000000 -0.002064 -0.000000 25 26 27 28 29 30 1 C 0.000000 -0.000000 0.000009 -0.004521 0.358221 0.358221 2 C -0.000000 0.000000 -0.000000 0.000204 -0.049060 -0.049060 3 H -0.000000 -0.000000 -0.000000 0.000005 -0.000774 -0.000774 4 H -0.000000 0.000000 -0.000000 -0.000001 0.005565 -0.004658 5 H -0.000000 0.000000 -0.000000 -0.000001 -0.004658 0.005565 6 O -0.000000 0.000000 0.000120 -0.061131 -0.020736 -0.020736 7 C 0.000005 -0.000095 -0.006527 0.467933 -0.007162 -0.007162 8 C 0.000507 0.002958 -0.036381 -0.069938 -0.000172 -0.000172 9 C 0.003755 -0.037195 0.354337 0.000824 -0.000009 -0.000009 10 C -0.040196 0.361094 -0.038492 0.000690 0.000000 0.000000 11 C 0.359831 -0.038550 0.003751 -0.000006 -0.000000 -0.000000 12 C -0.035852 0.003875 0.000242 -0.000049 -0.000000 -0.000000 13 C 0.003515 0.000670 0.004702 0.003924 0.000035 0.000035 14 C -0.000061 0.000005 -0.000029 -0.000131 0.000105 0.000105 15 O 0.000004 -0.000000 0.000000 -0.000000 -0.000001 -0.000001 16 C 0.000095 0.000000 -0.000000 0.000000 0.000000 0.000000 17 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 H -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000018 0.000001 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000018 0.000001 -0.000000 -0.000000 0.000000 -0.000000 23 O 0.000000 -0.000000 0.000013 -0.000562 -0.002064 -0.002064 24 H -0.005783 -0.000152 0.000011 0.000000 -0.000000 -0.000000 25 H 0.570908 -0.003882 -0.000126 0.000000 -0.000000 -0.000000 26 H -0.003882 0.561928 -0.003921 -0.000000 0.000000 0.000000 27 H -0.000126 -0.003921 0.527288 0.013502 -0.000003 -0.000003 28 O 0.000000 -0.000000 0.013502 8.126794 0.005163 0.005163 29 H -0.000000 0.000000 -0.000003 0.005163 0.607226 -0.037215 30 H -0.000000 0.000000 -0.000003 0.005163 -0.037215 0.607226 Mulliken charges: 1 1 C -0.054168 2 C -0.455654 3 H 0.147493 4 H 0.162929 5 H 0.162929 6 O -0.417803 7 C 0.591526 8 C 0.036500 9 C -0.165363 10 C -0.122794 11 C -0.155724 12 C -0.139781 13 C 0.014274 14 C 0.549256 15 O -0.500354 16 C -0.056601 17 C -0.463878 18 H 0.147388 19 H 0.168070 20 H 0.168070 21 H 0.170190 22 H 0.170190 23 O -0.362043 24 H 0.120127 25 H 0.147242 26 H 0.153263 27 H 0.181504 28 O -0.487861 29 H 0.145538 30 H 0.145538 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.236908 2 C 0.017697 6 O -0.417803 7 C 0.591526 8 C 0.036500 9 C 0.016141 10 C 0.030468 11 C -0.008482 12 C -0.019655 13 C 0.014274 14 C 0.549256 15 O -0.500354 16 C 0.283778 17 C 0.019649 23 O -0.362043 28 O -0.487861 Electronic spatial extent (au): = 4246.0455 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1858 Y= 2.5679 Z= -0.0000 Tot= 4.9107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.8159 YY= -95.4592 ZZ= -93.5192 XY= -5.0429 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4489 YY= -6.1944 ZZ= -4.2545 XY= -5.0429 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9616 YYY= 62.0092 ZZZ= 0.0000 XYY= -22.8799 XXY= -21.9073 XXZ= -0.0000 XZZ= 14.9832 YZZ= 0.7628 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2438.1592 YYYY= -2837.6586 ZZZZ= -115.2364 XXXY= 226.2231 XXXZ= -0.0000 YYYX= 256.6432 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -841.6173 XXZZ= -489.3315 YYZZ= -474.6480 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 81.6788 N-N= 1.091210269896D+03 E-N=-3.969814714493D+03 KE= 7.591395425977D+02 Symmetry A' KE= 7.282288565760D+02 Symmetry A" KE= 3.091068602173D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.175334 29.028060 2 O -19.159540 29.020899 3 O -19.136575 29.029204 4 O -19.135286 29.022729 5 O -10.326860 15.893062 6 O -10.321136 15.893245 7 O -10.249010 15.886574 8 O -10.245465 15.883091 9 O -10.242829 15.884452 10 O -10.227237 15.878464 11 O -10.226487 15.884877 12 O -10.225940 15.884676 13 O -10.216533 15.887235 14 O -10.215363 15.881256 15 O -10.188284 15.881726 16 O -10.168609 15.881889 17 O -1.071211 2.444332 18 O -1.023659 2.485261 19 O -0.997512 2.621484 20 O -0.955628 2.759616 21 O -0.872754 1.514669 22 O -0.782117 1.621795 23 O -0.776598 1.549245 24 O -0.766781 1.530847 25 O -0.743364 1.481439 26 O -0.665164 1.435006 27 O -0.660499 1.612134 28 O -0.633453 1.514311 29 O -0.608205 1.587343 30 O -0.602128 1.717356 31 O -0.546858 1.666727 32 O -0.534796 1.589282 33 O -0.518779 1.548033 34 O -0.488411 1.008071 35 O -0.482439 1.486333 36 O -0.477409 1.713383 37 O -0.462325 1.501211 38 O -0.462211 1.132862 39 O -0.449686 1.366517 40 O -0.429325 2.095438 41 O -0.421673 1.166672 42 O -0.403026 1.300474 43 O -0.400913 1.421012 44 O -0.390810 1.328098 45 O -0.389883 1.577573 46 O -0.383095 1.500145 47 O -0.377744 1.702728 48 O -0.376050 1.278696 49 O -0.371491 1.293179 50 O -0.364891 1.534489 51 O -0.346162 1.269557 52 O -0.336407 1.843659 53 O -0.304453 2.054631 54 O -0.302483 2.036547 55 O -0.281370 1.384532 56 O -0.271262 1.316827 57 O -0.269133 2.420554 58 O -0.255014 2.240302 59 O -0.143916 3.195962 60 V -0.075735 1.733783 61 V -0.053636 1.552483 62 V 0.015145 1.859531 63 V 0.034659 1.860852 64 V 0.067091 1.968724 65 V 0.082522 1.807213 66 V 0.087441 1.384229 67 V 0.104354 1.632887 68 V 0.123027 1.348884 69 V 0.128638 1.404933 70 V 0.130817 1.355892 71 V 0.140305 1.450658 72 V 0.150230 1.031288 73 V 0.162545 1.184171 74 V 0.164181 1.233737 75 V 0.167632 1.317069 76 V 0.174603 0.961672 77 V 0.176904 1.533263 78 V 0.181363 1.421065 79 V 0.191228 1.364018 80 V 0.194641 2.025888 81 V 0.204465 1.688757 82 V 0.206731 0.992558 83 V 0.222729 1.974178 84 V 0.233845 1.985316 85 V 0.251263 1.814711 86 V 0.262796 2.113255 87 V 0.274096 2.055807 88 V 0.285508 1.960911 89 V 0.317259 2.026768 90 V 0.354394 1.856409 91 V 0.363526 2.764886 92 V 0.407502 2.338790 93 V 0.475621 2.110026 94 V 0.493716 2.010485 95 V 0.499969 2.060573 96 V 0.503759 2.161474 97 V 0.518042 2.324912 98 V 0.528487 1.916060 99 V 0.533057 1.987766 100 V 0.535699 1.760624 101 V 0.540570 2.188826 102 V 0.550836 2.129210 103 V 0.554253 2.071571 104 V 0.556737 2.001932 105 V 0.560639 1.682293 106 V 0.566335 2.153887 107 V 0.575687 2.276585 108 V 0.582078 2.107617 109 V 0.582470 1.994265 110 V 0.600451 2.670143 111 V 0.607969 2.128684 112 V 0.622245 2.806623 113 V 0.631670 2.156412 114 V 0.641377 2.653628 115 V 0.648379 2.785078 116 V 0.654027 2.236907 117 V 0.655436 2.150063 118 V 0.683983 2.203254 119 V 0.691143 2.158881 120 V 0.727650 2.262696 121 V 0.755901 2.359542 122 V 0.772619 2.370367 123 V 0.789574 2.316603 124 V 0.796851 2.396317 125 V 0.804213 2.824499 126 V 0.813633 2.514607 127 V 0.836346 2.552397 128 V 0.848535 2.492329 129 V 0.875664 2.537964 130 V 0.876803 2.551091 131 V 0.888226 2.572819 132 V 0.892127 2.509087 133 V 0.898217 2.507942 134 V 0.901681 2.529572 135 V 0.903264 2.558355 136 V 0.914136 2.569773 137 V 0.916590 2.508893 138 V 0.927940 2.529598 139 V 0.943024 2.543825 140 V 0.950923 2.501547 141 V 0.965896 2.690020 142 V 0.966486 3.463874 143 V 0.981727 2.425288 144 V 0.995656 2.410483 145 V 1.012475 2.430881 146 V 1.025057 3.452196 147 V 1.047460 2.422102 148 V 1.055727 2.439865 149 V 1.072684 3.225888 150 V 1.079926 2.483471 151 V 1.132218 2.525430 152 V 1.140268 2.680351 153 V 1.164731 2.840188 154 V 1.196535 3.188309 155 V 1.196796 2.704865 156 V 1.206651 2.798875 157 V 1.222462 2.384365 158 V 1.232356 2.810431 159 V 1.269480 2.450780 160 V 1.270388 2.729532 161 V 1.336260 2.732323 162 V 1.343629 2.744657 163 V 1.349838 2.537075 164 V 1.357782 2.735584 165 V 1.392853 2.653297 166 V 1.395379 2.526978 167 V 1.399861 2.553481 168 V 1.428040 2.600156 169 V 1.436509 2.637414 170 V 1.452980 2.639881 171 V 1.462599 2.861222 172 V 1.472670 2.654038 173 V 1.480492 2.613737 174 V 1.481638 3.079225 175 V 1.504576 3.220052 176 V 1.542625 2.656011 177 V 1.558889 2.959422 178 V 1.595370 3.103100 179 V 1.648785 3.252846 180 V 1.673866 3.136307 181 V 1.703188 3.246512 182 V 1.723086 3.133801 183 V 1.730603 3.150848 184 V 1.733639 2.850775 185 V 1.762181 3.245708 186 V 1.775401 3.279997 187 V 1.778826 3.216826 188 V 1.796876 3.206747 189 V 1.803582 3.021256 190 V 1.824798 2.929022 191 V 1.828100 2.977731 192 V 1.863338 3.189528 193 V 1.886015 3.367642 194 V 1.899688 3.317846 195 V 1.914447 3.085259 196 V 1.920666 3.600113 197 V 1.922447 3.132550 198 V 1.932165 3.357982 199 V 1.946449 3.404771 200 V 1.956472 3.446567 201 V 1.972633 3.152811 202 V 1.976500 3.471084 203 V 1.983387 3.546689 204 V 2.021673 3.530640 205 V 2.045872 3.454993 206 V 2.067559 3.556402 207 V 2.068604 3.278264 208 V 2.095522 3.312082 209 V 2.097935 3.672224 210 V 2.106561 3.569899 211 V 2.125657 3.380828 212 V 2.167116 3.417091 213 V 2.169747 3.523292 214 V 2.203084 3.460887 215 V 2.215574 3.792148 216 V 2.226156 3.477958 217 V 2.239311 3.506889 218 V 2.253070 3.678644 219 V 2.257820 3.547818 220 V 2.291930 3.708796 221 V 2.293728 3.623782 222 V 2.308462 3.876622 223 V 2.310215 3.637245 224 V 2.341576 3.637434 225 V 2.367833 3.952880 226 V 2.381717 3.672542 227 V 2.398742 4.170032 228 V 2.448361 4.019950 229 V 2.451376 3.718463 230 V 2.519776 3.779047 231 V 2.526583 4.089969 232 V 2.542978 4.129604 233 V 2.582172 3.830071 234 V 2.595499 4.152004 235 V 2.610985 4.249417 236 V 2.625163 3.905877 237 V 2.639350 4.233187 238 V 2.647290 4.411913 239 V 2.679159 4.364364 240 V 2.698971 4.529857 241 V 2.729578 4.506565 242 V 2.775205 4.479601 243 V 2.819947 4.584327 244 V 2.840026 4.459640 245 V 2.896787 4.618889 246 V 2.926944 4.830296 247 V 2.967616 4.714616 248 V 3.003284 5.016944 249 V 3.031617 4.759029 250 V 3.224599 5.106770 251 V 3.260537 5.002604 252 V 3.390285 5.078655 253 V 3.833239 10.340521 254 V 4.011708 10.059524 255 V 4.020687 10.298427 256 V 4.062371 10.152638 257 V 4.090866 10.330148 258 V 4.117869 10.268220 259 V 4.189199 10.276311 260 V 4.238339 10.352208 261 V 4.261165 10.249016 262 V 4.320583 10.512971 263 V 4.388704 10.207563 264 V 4.408405 10.146608 265 V 4.444703 10.594532 266 V 4.510047 10.607992 267 V 4.711900 10.548114 268 V 4.803184 12.658202 Total kinetic energy from orbitals= 7.591395425977D+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: C12H14O4 Storage needed: 218470 in NPA, 289015 in NBO ( 104852800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.10332 2 C 1 S Val( 2S) 1.05022 -0.24251 3 C 1 S Ryd( 3S) 0.00196 1.26168 4 C 1 S Ryd( 4S) 0.00003 4.27171 5 C 1 px Val( 2p) 0.79362 -0.04813 6 C 1 px Ryd( 3p) 0.00225 0.70266 7 C 1 py Val( 2p) 1.03825 -0.05962 8 C 1 py Ryd( 3p) 0.00225 0.62277 9 C 1 pz Val( 2p) 1.23389 -0.06750 10 C 1 pz Ryd( 3p) 0.00123 0.73081 11 C 1 dxy Ryd( 3d) 0.00135 2.32459 12 C 1 dxz Ryd( 3d) 0.00068 1.85149 13 C 1 dyz Ryd( 3d) 0.00150 2.20554 14 C 1 dx2y2 Ryd( 3d) 0.00099 2.10117 15 C 1 dz2 Ryd( 3d) 0.00095 2.16604 16 C 2 S Cor( 1S) 1.99945 -10.04128 17 C 2 S Val( 2S) 1.11748 -0.25334 18 C 2 S Ryd( 3S) 0.00038 1.26622 19 C 2 S Ryd( 4S) 0.00001 4.23804 20 C 2 px Val( 2p) 1.13974 -0.06750 21 C 2 px Ryd( 3p) 0.00125 0.64047 22 C 2 py Val( 2p) 1.17876 -0.06757 23 C 2 py Ryd( 3p) 0.00098 0.62176 24 C 2 pz Val( 2p) 1.25496 -0.07011 25 C 2 pz Ryd( 3p) 0.00096 0.63205 26 C 2 dxy Ryd( 3d) 0.00086 2.24811 27 C 2 dxz Ryd( 3d) 0.00011 1.82006 28 C 2 dyz Ryd( 3d) 0.00116 2.20444 29 C 2 dx2y2 Ryd( 3d) 0.00034 1.90541 30 C 2 dz2 Ryd( 3d) 0.00078 2.12592 31 H 3 S Val( 1S) 0.76334 0.09459 32 H 3 S Ryd( 2S) 0.00072 0.65342 33 H 4 S Val( 1S) 0.76177 0.10736 34 H 4 S Ryd( 2S) 0.00142 0.67134 35 H 5 S Val( 1S) 0.76177 0.10736 36 H 5 S Ryd( 2S) 0.00142 0.67134 37 O 6 S Cor( 1S) 1.99980 -18.97333 38 O 6 S Val( 2S) 1.73773 -0.87479 39 O 6 S Ryd( 3S) 0.00788 1.89848 40 O 6 S Ryd( 4S) 0.00004 3.91751 41 O 6 px Val( 2p) 1.37652 -0.29146 42 O 6 px Ryd( 3p) 0.00210 1.53707 43 O 6 py Val( 2p) 1.56823 -0.27670 44 O 6 py Ryd( 3p) 0.00382 1.49716 45 O 6 pz Val( 2p) 1.79314 -0.29275 46 O 6 pz Ryd( 3p) 0.00218 1.12643 47 O 6 dxy Ryd( 3d) 0.00129 2.53760 48 O 6 dxz Ryd( 3d) 0.00022 1.96553 49 O 6 dyz Ryd( 3d) 0.00084 1.99351 50 O 6 dx2y2 Ryd( 3d) 0.00141 2.64111 51 O 6 dz2 Ryd( 3d) 0.00079 2.49694 52 C 7 S Cor( 1S) 1.99933 -10.22752 53 C 7 S Val( 2S) 0.84858 -0.22416 54 C 7 S Ryd( 3S) 0.00310 1.36565 55 C 7 S Ryd( 4S) 0.00019 3.49643 56 C 7 px Val( 2p) 0.80800 -0.03670 57 C 7 px Ryd( 3p) 0.00534 0.89433 58 C 7 py Val( 2p) 0.73393 -0.01515 59 C 7 py Ryd( 3p) 0.01905 0.85689 60 C 7 pz Val( 2p) 0.78660 -0.13325 61 C 7 pz Ryd( 3p) 0.00082 0.60530 62 C 7 dxy Ryd( 3d) 0.00341 2.53568 63 C 7 dxz Ryd( 3d) 0.00091 1.87275 64 C 7 dyz Ryd( 3d) 0.00177 2.16090 65 C 7 dx2y2 Ryd( 3d) 0.00144 2.53342 66 C 7 dz2 Ryd( 3d) 0.00040 2.38528 67 C 8 S Cor( 1S) 1.99885 -10.10050 68 C 8 S Val( 2S) 0.91745 -0.19503 69 C 8 S Ryd( 3S) 0.00094 1.05471 70 C 8 S Ryd( 4S) 0.00005 4.17495 71 C 8 px Val( 2p) 1.09232 -0.10025 72 C 8 px Ryd( 3p) 0.00584 1.22334 73 C 8 py Val( 2p) 1.07863 -0.08195 74 C 8 py Ryd( 3p) 0.00472 1.13859 75 C 8 pz Val( 2p) 1.01930 -0.13479 76 C 8 pz Ryd( 3p) 0.00047 0.68524 77 C 8 dxy Ryd( 3d) 0.00072 2.43118 78 C 8 dxz Ryd( 3d) 0.00040 1.85423 79 C 8 dyz Ryd( 3d) 0.00051 1.88557 80 C 8 dx2y2 Ryd( 3d) 0.00085 2.47186 81 C 8 dz2 Ryd( 3d) 0.00038 2.34687 82 C 9 S Cor( 1S) 1.99908 -10.08401 83 C 9 S Val( 2S) 0.97527 -0.20593 84 C 9 S Ryd( 3S) 0.00067 1.11952 85 C 9 S Ryd( 4S) 0.00004 4.08972 86 C 9 px Val( 2p) 1.03583 -0.05959 87 C 9 px Ryd( 3p) 0.00445 0.71500 88 C 9 py Val( 2p) 1.21342 -0.08292 89 C 9 py Ryd( 3p) 0.00535 1.12435 90 C 9 pz Val( 2p) 0.94775 -0.12660 91 C 9 pz Ryd( 3p) 0.00043 0.60813 92 C 9 dxy Ryd( 3d) 0.00065 2.37786 93 C 9 dxz Ryd( 3d) 0.00046 1.90749 94 C 9 dyz Ryd( 3d) 0.00034 1.77447 95 C 9 dx2y2 Ryd( 3d) 0.00085 2.35698 96 C 9 dz2 Ryd( 3d) 0.00043 2.27344 97 C 10 S Cor( 1S) 1.99915 -10.08768 98 C 10 S Val( 2S) 0.98442 -0.21761 99 C 10 S Ryd( 3S) 0.00048 1.14366 100 C 10 S Ryd( 4S) 0.00003 4.03204 101 C 10 px Val( 2p) 1.15974 -0.07720 102 C 10 px Ryd( 3p) 0.00476 0.98726 103 C 10 py Val( 2p) 1.08904 -0.06996 104 C 10 py Ryd( 3p) 0.00434 0.78052 105 C 10 pz Val( 2p) 0.96849 -0.12986 106 C 10 pz Ryd( 3p) 0.00046 0.60147 107 C 10 dxy Ryd( 3d) 0.00085 2.31806 108 C 10 dxz Ryd( 3d) 0.00036 1.79517 109 C 10 dyz Ryd( 3d) 0.00043 1.86439 110 C 10 dx2y2 Ryd( 3d) 0.00071 2.33144 111 C 10 dz2 Ryd( 3d) 0.00044 2.23657 112 C 11 S Cor( 1S) 1.99915 -10.08538 113 C 11 S Val( 2S) 0.98055 -0.21414 114 C 11 S Ryd( 3S) 0.00051 1.21876 115 C 11 S Ryd( 4S) 0.00002 3.97349 116 C 11 px Val( 2p) 1.15983 -0.07497 117 C 11 px Ryd( 3p) 0.00501 0.98261 118 C 11 py Val( 2p) 1.08840 -0.06941 119 C 11 py Ryd( 3p) 0.00438 0.77743 120 C 11 pz Val( 2p) 0.96950 -0.12967 121 C 11 pz Ryd( 3p) 0.00048 0.60260 122 C 11 dxy Ryd( 3d) 0.00085 2.32326 123 C 11 dxz Ryd( 3d) 0.00033 1.80355 124 C 11 dyz Ryd( 3d) 0.00043 1.86458 125 C 11 dx2y2 Ryd( 3d) 0.00073 2.34329 126 C 11 dz2 Ryd( 3d) 0.00043 2.25953 127 C 12 S Cor( 1S) 1.99911 -10.06753 128 C 12 S Val( 2S) 0.96385 -0.19595 129 C 12 S Ryd( 3S) 0.00079 1.10237 130 C 12 S Ryd( 4S) 0.00004 4.11460 131 C 12 px Val( 2p) 1.05105 -0.06415 132 C 12 px Ryd( 3p) 0.00426 0.90800 133 C 12 py Val( 2p) 1.21916 -0.07720 134 C 12 py Ryd( 3p) 0.00501 1.16269 135 C 12 pz Val( 2p) 0.96434 -0.13015 136 C 12 pz Ryd( 3p) 0.00045 0.65196 137 C 12 dxy Ryd( 3d) 0.00062 2.43995 138 C 12 dxz Ryd( 3d) 0.00047 1.90754 139 C 12 dyz Ryd( 3d) 0.00032 1.77566 140 C 12 dx2y2 Ryd( 3d) 0.00079 2.36344 141 C 12 dz2 Ryd( 3d) 0.00042 2.27378 142 C 13 S Cor( 1S) 1.99886 -10.09684 143 C 13 S Val( 2S) 0.92008 -0.19470 144 C 13 S Ryd( 3S) 0.00121 1.06148 145 C 13 S Ryd( 4S) 0.00005 4.18186 146 C 13 px Val( 2p) 1.09414 -0.09972 147 C 13 px Ryd( 3p) 0.00469 1.24838 148 C 13 py Val( 2p) 1.09443 -0.08545 149 C 13 py Ryd( 3p) 0.00402 1.13132 150 C 13 pz Val( 2p) 1.02108 -0.13601 151 C 13 pz Ryd( 3p) 0.00039 0.68653 152 C 13 dxy Ryd( 3d) 0.00086 2.42815 153 C 13 dxz Ryd( 3d) 0.00042 1.85630 154 C 13 dyz Ryd( 3d) 0.00050 1.88450 155 C 13 dx2y2 Ryd( 3d) 0.00073 2.47207 156 C 13 dz2 Ryd( 3d) 0.00038 2.34273 157 C 14 S Cor( 1S) 1.99931 -10.21987 158 C 14 S Val( 2S) 0.85929 -0.22192 159 C 14 S Ryd( 3S) 0.00293 1.49733 160 C 14 S Ryd( 4S) 0.00027 3.44825 161 C 14 px Val( 2p) 0.83359 -0.00764 162 C 14 px Ryd( 3p) 0.01426 0.75613 163 C 14 py Val( 2p) 0.71979 -0.02650 164 C 14 py Ryd( 3p) 0.00698 0.88757 165 C 14 pz Val( 2p) 0.77257 -0.12953 166 C 14 pz Ryd( 3p) 0.00076 0.60530 167 C 14 dxy Ryd( 3d) 0.00203 2.49561 168 C 14 dxz Ryd( 3d) 0.00106 2.07560 169 C 14 dyz Ryd( 3d) 0.00161 1.95557 170 C 14 dx2y2 Ryd( 3d) 0.00324 2.53230 171 C 14 dz2 Ryd( 3d) 0.00046 2.38821 172 O 15 S Cor( 1S) 1.99981 -18.98765 173 O 15 S Val( 2S) 1.70214 -0.89069 174 O 15 S Ryd( 3S) 0.00317 1.85781 175 O 15 S Ryd( 4S) 0.00004 3.81196 176 O 15 px Val( 2p) 1.58851 -0.28807 177 O 15 px Ryd( 3p) 0.00157 1.31194 178 O 15 py Val( 2p) 1.44231 -0.28431 179 O 15 py Ryd( 3p) 0.00148 1.37915 180 O 15 pz Val( 2p) 1.82408 -0.29084 181 O 15 pz Ryd( 3p) 0.00163 1.08759 182 O 15 dxy Ryd( 3d) 0.00108 2.30515 183 O 15 dxz Ryd( 3d) 0.00097 1.91525 184 O 15 dyz Ryd( 3d) 0.00045 1.93517 185 O 15 dx2y2 Ryd( 3d) 0.00126 2.48589 186 O 15 dz2 Ryd( 3d) 0.00076 2.19151 187 C 16 S Cor( 1S) 1.99922 -10.13470 188 C 16 S Val( 2S) 1.05149 -0.28208 189 C 16 S Ryd( 3S) 0.00302 1.25810 190 C 16 S Ryd( 4S) 0.00004 4.23070 191 C 16 px Val( 2p) 0.87286 -0.09816 192 C 16 px Ryd( 3p) 0.00320 0.71771 193 C 16 py Val( 2p) 0.99096 -0.10226 194 C 16 py Ryd( 3p) 0.00257 0.92602 195 C 16 pz Val( 2p) 1.20999 -0.10344 196 C 16 pz Ryd( 3p) 0.00108 0.69731 197 C 16 dxy Ryd( 3d) 0.00156 2.13240 198 C 16 dxz Ryd( 3d) 0.00193 2.11841 199 C 16 dyz Ryd( 3d) 0.00079 1.85841 200 C 16 dx2y2 Ryd( 3d) 0.00112 2.18513 201 C 16 dz2 Ryd( 3d) 0.00099 2.16638 202 C 17 S Cor( 1S) 1.99944 -10.05957 203 C 17 S Val( 2S) 1.11215 -0.27100 204 C 17 S Ryd( 3S) 0.00039 1.25188 205 C 17 S Ryd( 4S) 0.00001 4.22691 206 C 17 px Val( 2p) 1.23879 -0.08897 207 C 17 px Ryd( 3p) 0.00189 0.65300 208 C 17 py Val( 2p) 1.07406 -0.08449 209 C 17 py Ryd( 3p) 0.00119 0.53051 210 C 17 pz Val( 2p) 1.25698 -0.09080 211 C 17 pz Ryd( 3p) 0.00130 0.61234 212 C 17 dxy Ryd( 3d) 0.00064 2.02913 213 C 17 dxz Ryd( 3d) 0.00087 2.11635 214 C 17 dyz Ryd( 3d) 0.00036 1.86573 215 C 17 dx2y2 Ryd( 3d) 0.00059 2.11472 216 C 17 dz2 Ryd( 3d) 0.00076 2.11092 217 H 18 S Val( 1S) 0.76514 0.07286 218 H 18 S Ryd( 2S) 0.00084 0.63412 219 H 19 S Val( 1S) 0.75806 0.08842 220 H 19 S Ryd( 2S) 0.00136 0.64224 221 H 20 S Val( 1S) 0.75806 0.08842 222 H 20 S Ryd( 2S) 0.00136 0.64224 223 H 21 S Val( 1S) 0.78162 0.05134 224 H 21 S Ryd( 2S) 0.00248 0.68853 225 H 22 S Val( 1S) 0.78162 0.05134 226 H 22 S Ryd( 2S) 0.00248 0.68853 227 O 23 S Cor( 1S) 1.99980 -18.89110 228 O 23 S Val( 2S) 1.74710 -0.88792 229 O 23 S Ryd( 3S) 0.00708 2.15512 230 O 23 S Ryd( 4S) 0.00005 3.68056 231 O 23 px Val( 2p) 1.65827 -0.29667 232 O 23 px Ryd( 3p) 0.00206 1.37370 233 O 23 py Val( 2p) 1.60337 -0.23892 234 O 23 py Ryd( 3p) 0.00402 1.51436 235 O 23 pz Val( 2p) 1.44708 -0.25019 236 O 23 pz Ryd( 3p) 0.00086 1.05963 237 O 23 dxy Ryd( 3d) 0.00358 2.28583 238 O 23 dxz Ryd( 3d) 0.00287 1.83314 239 O 23 dyz Ryd( 3d) 0.00039 1.86597 240 O 23 dx2y2 Ryd( 3d) 0.00296 2.21239 241 O 23 dz2 Ryd( 3d) 0.00115 2.07497 242 H 24 S Val( 1S) 0.75061 0.08696 243 H 24 S Ryd( 2S) 0.00129 0.76431 244 H 25 S Val( 1S) 0.75481 0.07258 245 H 25 S Ryd( 2S) 0.00076 0.53942 246 H 26 S Val( 1S) 0.75072 0.07614 247 H 26 S Ryd( 2S) 0.00070 0.54347 248 H 27 S Val( 1S) 0.72741 0.09587 249 H 27 S Ryd( 2S) 0.00173 0.57449 250 O 28 S Cor( 1S) 1.99982 -18.88939 251 O 28 S Val( 2S) 1.73512 -0.89848 252 O 28 S Ryd( 3S) 0.00030 1.98880 253 O 28 S Ryd( 4S) 0.00008 3.51592 254 O 28 px Val( 2p) 1.84817 -0.24588 255 O 28 px Ryd( 3p) 0.00127 1.19604 256 O 28 py Val( 2p) 1.55426 -0.28580 257 O 28 py Ryd( 3p) 0.00013 1.30661 258 O 28 pz Val( 2p) 1.43061 -0.23397 259 O 28 pz Ryd( 3p) 0.00055 1.02443 260 O 28 dxy Ryd( 3d) 0.00370 2.05751 261 O 28 dxz Ryd( 3d) 0.00003 1.82191 262 O 28 dyz Ryd( 3d) 0.00387 1.86517 263 O 28 dx2y2 Ryd( 3d) 0.00389 2.31804 264 O 28 dz2 Ryd( 3d) 0.00116 2.02856 265 H 29 S Val( 1S) 0.78210 0.09947 266 H 29 S Ryd( 2S) 0.00259 0.64666 267 H 30 S Val( 1S) 0.78210 0.09947 268 H 30 S Ryd( 2S) 0.00259 0.64666 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.12845 1.99927 4.11598 0.01319 6.12845 C 2 -0.69722 1.99945 4.69094 0.00683 6.69722 H 3 0.23594 0.00000 0.76334 0.00072 0.76406 H 4 0.23681 0.00000 0.76177 0.00142 0.76319 H 5 0.23681 0.00000 0.76177 0.00142 0.76319 O 6 -0.49599 1.99980 6.47562 0.02057 8.49599 C 7 0.78712 1.99933 3.17711 0.03643 5.21288 C 8 -0.12141 1.99885 4.10770 0.01487 6.12141 C 9 -0.18503 1.99908 4.17227 0.01368 6.18503 C 10 -0.21371 1.99915 4.20169 0.01287 6.21371 C 11 -0.21060 1.99915 4.19827 0.01318 6.21060 C 12 -0.21068 1.99911 4.19840 0.01317 6.21068 C 13 -0.14184 1.99886 4.12973 0.01325 6.14184 C 14 0.78183 1.99931 3.18524 0.03361 5.21817 O 15 -0.56928 1.99981 6.55705 0.01242 8.56928 C 16 -0.14083 1.99922 4.12530 0.01631 6.14083 C 17 -0.68943 1.99944 4.68198 0.00801 6.68943 H 18 0.23401 0.00000 0.76514 0.00084 0.76599 H 19 0.24058 0.00000 0.75806 0.00136 0.75942 H 20 0.24058 0.00000 0.75806 0.00136 0.75942 H 21 0.21590 0.00000 0.78162 0.00248 0.78410 H 22 0.21590 0.00000 0.78162 0.00248 0.78410 O 23 -0.48062 1.99980 6.45582 0.02501 8.48062 H 24 0.24810 0.00000 0.75061 0.00129 0.75190 H 25 0.24443 0.00000 0.75481 0.00076 0.75557 H 26 0.24857 0.00000 0.75072 0.00070 0.75143 H 27 0.27086 0.00000 0.72741 0.00173 0.72914 O 28 -0.58295 1.99982 6.56815 0.01499 8.58295 H 29 0.21531 0.00000 0.78210 0.00259 0.78469 H 30 0.21531 0.00000 0.78210 0.00259 0.78469 ======================================================================= * Total * 0.00000 31.98946 85.72040 0.29014 118.00000 Natural Population -------------------------------------------------------- Core 31.98946 ( 99.9671% of 32) Valence 85.72040 ( 99.6749% of 86) Natural Minimal Basis 117.70986 ( 99.7541% of 118) Natural Rydberg Basis 0.29014 ( 0.2459% of 118) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.07)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.12)2p( 3.57) H 3 1S( 0.76) H 4 1S( 0.76) H 5 1S( 0.76) O 6 [core]2S( 1.74)2p( 4.74)3S( 0.01)3p( 0.01) C 7 [core]2S( 0.85)2p( 2.33)3p( 0.03)3d( 0.01) C 8 [core]2S( 0.92)2p( 3.19)3p( 0.01) C 9 [core]2S( 0.98)2p( 3.20)3p( 0.01) C 10 [core]2S( 0.98)2p( 3.22)3p( 0.01) C 11 [core]2S( 0.98)2p( 3.22)3p( 0.01) C 12 [core]2S( 0.96)2p( 3.23)3p( 0.01) C 13 [core]2S( 0.92)2p( 3.21)3p( 0.01) C 14 [core]2S( 0.86)2p( 2.33)3p( 0.02)3d( 0.01) O 15 [core]2S( 1.70)2p( 4.85) C 16 [core]2S( 1.05)2p( 3.07)3p( 0.01)3d( 0.01) C 17 [core]2S( 1.11)2p( 3.57) H 18 1S( 0.77) H 19 1S( 0.76) H 20 1S( 0.76) H 21 1S( 0.78) H 22 1S( 0.78) O 23 [core]2S( 1.75)2p( 4.71)3S( 0.01)3p( 0.01)3d( 0.01) H 24 1S( 0.75) H 25 1S( 0.75) H 26 1S( 0.75) H 27 1S( 0.73) O 28 [core]2S( 1.74)2p( 4.83)3d( 0.01) H 29 1S( 0.78) H 30 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 113.01086 4.98914 16 34 0 9 10 8 0.44 2(2) 1.90 113.01086 4.98914 16 34 0 9 10 8 0.44 3(1) 1.80 112.72758 5.27242 16 34 0 9 6 9 0.44 4(2) 1.80 112.72758 5.27242 16 34 0 9 6 9 0.44 5(1) 1.70 113.49986 4.50014 16 32 0 11 3 7 0.44 6(2) 1.70 113.49986 4.50014 16 32 0 11 3 7 0.44 7(1) 1.60 115.36583 2.63417 16 35 0 8 0 7 0.44 8(2) 1.60 115.37163 2.62837 16 35 0 8 0 7 0.43 9(3) 1.60 115.36583 2.63417 16 35 0 8 0 7 0.44 10(4) 1.60 115.37163 2.62837 16 35 0 8 0 7 0.43 11(1) 1.50 115.37163 2.62837 16 35 0 8 0 7 0.43 12(2) 1.50 115.36583 2.63417 16 35 0 8 0 7 0.44 13(3) 1.50 115.37163 2.62837 16 35 0 8 0 7 0.43 14(1) 1.60 115.37163 2.62837 16 35 0 8 0 7 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 31.98947 ( 99.967% of 32) Valence Lewis 83.38216 ( 96.956% of 86) ================== ============================ Total Lewis 115.37163 ( 97.773% of 118) ----------------------------------------------------- Valence non-Lewis 2.42298 ( 2.053% of 118) Rydberg non-Lewis 0.20539 ( 0.174% of 118) ================== ============================ Total non-Lewis 2.62837 ( 2.227% of 118) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98914) BD ( 1) C 1 - C 2 ( 50.02%) 0.7072* C 1 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) 0.0000 0.5431 -0.0142 0.0012 0.5950 0.0022 0.5919 0.0020 -0.0000 0.0000 0.0190 -0.0000 0.0000 0.0011 -0.0094 ( 49.98%) 0.7070* C 2 s( 26.29%)p 2.80( 73.66%)d 0.00( 0.04%) 0.0003 0.5127 -0.0112 0.0013 -0.6594 -0.0033 -0.5493 -0.0088 0.0000 -0.0000 0.0178 -0.0000 0.0000 0.0038 -0.0107 2. (1.98296) BD ( 1) C 1 - O 6 ( 31.50%) 0.5613* C 1 s( 19.05%)p 4.24( 80.75%)d 0.01( 0.20%) 0.0002 0.4355 -0.0292 -0.0030 -0.8014 -0.0049 0.4059 0.0197 0.0000 -0.0000 -0.0298 0.0000 -0.0000 0.0241 -0.0228 ( 68.50%) 0.8276* O 6 s( 17.42%)p 4.74( 82.53%)d 0.00( 0.05%) -0.0001 0.4165 -0.0270 -0.0012 0.6862 0.0018 -0.5952 0.0140 0.0000 0.0000 -0.0167 0.0000 0.0000 -0.0043 -0.0131 3. (1.98664) BD ( 1) C 1 - H 29 ( 61.17%) 0.7821* C 1 s( 25.78%)p 2.88( 74.14%)d 0.00( 0.08%) 0.0000 0.5076 0.0136 0.0002 0.0258 -0.0036 -0.4911 -0.0061 0.7067 -0.0093 -0.0006 0.0029 -0.0212 -0.0087 0.0151 ( 38.83%) 0.6231* H 29 s(100.00%) 1.0000 0.0051 4. (1.98664) BD ( 1) C 1 - H 30 ( 61.17%) 0.7821* C 1 s( 25.78%)p 2.88( 74.14%)d 0.00( 0.08%) 0.0000 0.5076 0.0136 0.0002 0.0258 -0.0036 -0.4911 -0.0061 -0.7067 0.0093 -0.0006 -0.0029 0.0212 -0.0087 0.0151 ( 38.83%) 0.6231* H 30 s(100.00%) 1.0000 0.0051 5. (1.98172) BD ( 1) C 2 - H 3 ( 61.59%) 0.7848* C 2 s( 24.75%)p 3.04( 75.19%)d 0.00( 0.06%) -0.0001 0.4975 0.0025 -0.0004 0.7494 0.0056 -0.4359 0.0129 0.0000 -0.0000 -0.0200 -0.0000 0.0000 0.0090 -0.0127 ( 38.41%) 0.6198* H 3 s(100.00%) 1.0000 -0.0002 6. (1.99062) BD ( 1) C 2 - H 4 ( 61.98%) 0.7873* C 2 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 0.4947 0.0030 -0.0004 -0.0354 0.0097 0.5036 0.0057 -0.7068 0.0079 -0.0018 0.0019 -0.0198 -0.0060 0.0134 ( 38.02%) 0.6166* H 4 s(100.00%) 1.0000 0.0017 7. (1.99062) BD ( 1) C 2 - H 5 ( 61.98%) 0.7873* C 2 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) 0.0000 0.4947 0.0030 -0.0004 -0.0354 0.0097 0.5036 0.0057 0.7068 -0.0079 -0.0018 -0.0019 0.0198 -0.0060 0.0134 ( 38.02%) 0.6166* H 5 s(100.00%) 1.0000 0.0017 8. (1.98632) BD ( 1) O 6 - C 7 ( 67.57%) 0.8220* O 6 s( 17.61%)p 4.68( 82.33%)d 0.00( 0.06%) 0.0001 -0.4192 0.0192 -0.0002 0.7265 -0.0017 0.5436 -0.0009 0.0000 0.0000 -0.0203 0.0000 0.0000 -0.0011 0.0148 ( 32.43%) 0.5695* C 7 s( 27.89%)p 2.58( 71.92%)d 0.01( 0.19%) 0.0001 -0.5280 -0.0065 0.0040 -0.7591 -0.0118 -0.3773 -0.0199 0.0000 0.0000 -0.0346 0.0000 0.0000 -0.0218 0.0164 9. (1.97887) BD ( 1) C 7 - C 8 ( 47.52%) 0.6893* C 7 s( 40.03%)p 1.50( 59.90%)d 0.00( 0.07%) 0.0000 0.6324 0.0195 0.0038 -0.6488 0.0172 0.4215 -0.0129 0.0000 0.0000 -0.0237 0.0000 0.0000 0.0089 -0.0070 ( 52.48%) 0.7244* C 8 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) -0.0001 0.5373 0.0057 -0.0020 0.7362 -0.0162 -0.4105 -0.0003 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0120 -0.0117 10. (1.99609) BD ( 1) C 7 - O 28 ( 34.33%) 0.5859* C 7 s( 32.03%)p 2.12( 67.86%)d 0.00( 0.11%) -0.0000 0.5648 -0.0354 -0.0041 0.0177 0.0089 -0.8206 -0.0699 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0318 -0.0115 ( 65.67%) 0.8104* O 28 s( 36.68%)p 1.72( 62.99%)d 0.01( 0.32%) 0.0000 0.6056 -0.0095 -0.0015 0.0054 0.0018 0.7936 0.0050 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0504 -0.0266 11. (1.98059) BD ( 2) C 7 - O 28 ( 31.39%) 0.5603* C 7 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 -0.0058 -0.0409 0.0000 0.0000 ( 68.61%) 0.8283* O 28 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 -0.0014 0.0522 0.0000 0.0000 12. (1.97492) BD ( 1) C 8 - C 9 ( 51.74%) 0.7193* C 8 s( 36.49%)p 1.74( 63.47%)d 0.00( 0.03%) -0.0004 0.6041 -0.0040 0.0006 -0.6758 0.0042 -0.4216 -0.0155 0.0000 0.0000 0.0129 0.0000 0.0000 0.0078 -0.0105 ( 48.26%) 0.6947* C 9 s( 34.09%)p 1.93( 65.86%)d 0.00( 0.05%) 0.0001 0.5838 -0.0075 0.0018 0.7108 0.0184 0.3908 -0.0168 0.0000 0.0000 0.0162 0.0000 0.0000 0.0080 -0.0120 13. (1.97431) BD ( 1) C 8 - C 13 ( 49.77%) 0.7055* C 8 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) -0.0002 0.5882 -0.0059 0.0012 0.0217 0.0068 0.8081 0.0011 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0168 -0.0115 ( 50.23%) 0.7087* C 13 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) -0.0003 0.5985 -0.0051 0.0015 0.0322 0.0051 -0.8002 -0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0163 -0.0115 14. (1.62120) BD ( 2) C 8 - C 13 ( 49.92%) 0.7066* C 8 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 0.0098 0.0000 -0.0030 0.0143 0.0000 0.0000 ( 50.08%) 0.7076* C 13 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 0.0110 0.0000 -0.0026 -0.0136 0.0000 0.0000 15. (1.98138) BD ( 1) C 9 - C 10 ( 50.16%) 0.7082* C 9 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) -0.0001 0.5902 -0.0095 0.0002 -0.7022 -0.0290 0.3960 -0.0216 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0057 -0.0111 ( 49.84%) 0.7060* C 10 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) -0.0000 0.5889 -0.0066 0.0009 0.6928 -0.0038 -0.4143 -0.0346 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0105 -0.0116 16. (1.62800) BD ( 2) C 9 - C 10 ( 49.22%) 0.7016* C 9 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 -0.0064 0.0000 -0.0095 0.0188 0.0000 0.0000 ( 50.78%) 0.7126* C 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 0.9997 -0.0137 0.0000 0.0199 0.0007 0.0000 0.0000 17. (1.98182) BD ( 1) C 9 - H 27 ( 63.68%) 0.7980* C 9 s( 31.03%)p 2.22( 68.92%)d 0.00( 0.05%) 0.0003 -0.5569 -0.0125 0.0015 0.0006 0.0002 0.8301 -0.0138 0.0000 0.0000 0.0004 0.0000 0.0000 0.0192 0.0119 ( 36.32%) 0.6027* H 27 s(100.00%) -1.0000 -0.0032 18. (1.98483) BD ( 1) C 10 - C 11 ( 50.01%) 0.7071* C 10 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) -0.0000 0.5891 -0.0078 0.0004 -0.0176 -0.0317 0.8068 0.0159 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0169 -0.0112 ( 49.99%) 0.7071* C 11 s( 34.55%)p 1.89( 65.41%)d 0.00( 0.04%) -0.0000 0.5877 -0.0077 0.0001 -0.0192 -0.0318 -0.8078 -0.0151 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0171 -0.0112 19. (1.98435) BD ( 1) C 10 - H 26 ( 62.49%) 0.7905* C 10 s( 30.56%)p 2.27( 69.38%)d 0.00( 0.06%) 0.0003 -0.5527 -0.0114 0.0010 0.7199 -0.0118 0.4188 -0.0061 0.0000 0.0000 -0.0175 0.0000 0.0000 -0.0101 0.0124 ( 37.51%) 0.6124* H 26 s(100.00%) -1.0000 -0.0014 20. (1.98120) BD ( 1) C 11 - C 12 ( 49.72%) 0.7052* C 11 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5907 -0.0072 0.0008 0.6921 -0.0033 0.4129 0.0320 0.0000 0.0000 0.0135 0.0000 0.0000 0.0103 -0.0114 ( 50.28%) 0.7091* C 12 s( 34.25%)p 1.92( 65.72%)d 0.00( 0.04%) -0.0001 0.5851 -0.0096 0.0001 -0.7025 -0.0270 -0.4033 0.0160 0.0000 0.0000 0.0150 0.0000 0.0000 0.0056 -0.0106 21. (1.63307) BD ( 2) C 11 - C 12 ( 50.20%) 0.7085* C 11 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 -0.0116 0.0000 0.0191 -0.0008 0.0000 0.0000 ( 49.80%) 0.7057* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0049 0.0000 -0.0084 -0.0167 0.0000 0.0000 22. (1.98474) BD ( 1) C 11 - H 25 ( 62.31%) 0.7893* C 11 s( 30.51%)p 2.28( 69.44%)d 0.00( 0.06%) 0.0003 -0.5522 -0.0117 0.0007 0.7204 -0.0109 -0.4185 0.0075 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0103 0.0123 ( 37.69%) 0.6140* H 25 s(100.00%) -1.0000 -0.0014 23. (1.97670) BD ( 1) C 12 - C 13 ( 48.80%) 0.6985* C 12 s( 33.16%)p 2.01( 66.79%)d 0.00( 0.04%) -0.0001 0.5758 -0.0078 0.0020 0.7106 0.0177 -0.4033 0.0046 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0080 -0.0123 ( 51.20%) 0.7156* C 13 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0002 0.5931 -0.0071 0.0008 -0.6890 0.0013 0.4159 0.0112 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0079 -0.0107 24. (1.97308) BD ( 1) C 12 - H 24 ( 63.13%) 0.7945* C 12 s( 32.54%)p 2.07( 67.41%)d 0.00( 0.05%) -0.0002 0.5703 0.0113 -0.0016 0.0044 -0.0228 0.8205 -0.0180 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0179 -0.0119 ( 36.87%) 0.6072* H 24 s(100.00%) 1.0000 -0.0003 25. (1.98106) BD ( 1) C 13 - C 14 ( 53.19%) 0.7293* C 13 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) -0.0002 0.5382 0.0062 -0.0024 0.7235 -0.0143 0.4314 -0.0049 0.0000 0.0000 0.0170 0.0000 0.0000 0.0087 -0.0116 ( 46.81%) 0.6842* C 14 s( 40.36%)p 1.48( 59.56%)d 0.00( 0.08%) 0.0002 0.6349 0.0220 0.0033 -0.6685 0.0057 -0.3855 0.0039 0.0000 0.0000 0.0220 0.0000 0.0000 0.0163 -0.0070 26. (1.98596) BD ( 1) C 14 - O 15 ( 31.46%) 0.5608* C 14 s( 24.42%)p 3.09( 75.37%)d 0.01( 0.21%) -0.0002 0.4941 0.0029 -0.0039 -0.0309 0.0402 0.8665 0.0176 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0424 -0.0170 ( 68.54%) 0.8279* O 15 s( 24.20%)p 3.13( 75.73%)d 0.00( 0.07%) -0.0001 0.4919 -0.0039 0.0010 -0.0849 0.0101 -0.8660 0.0033 0.0000 0.0000 0.0151 0.0000 0.0000 -0.0170 -0.0149 27. (1.98858) BD ( 1) C 14 - O 23 ( 34.44%) 0.5869* C 14 s( 35.00%)p 1.85( 64.88%)d 0.00( 0.12%) -0.0001 0.5906 -0.0344 -0.0048 0.7401 0.0602 -0.3122 -0.0082 0.0000 0.0000 -0.0240 0.0000 0.0000 0.0228 -0.0105 ( 65.56%) 0.8097* O 23 s( 29.08%)p 2.43( 70.65%)d 0.01( 0.27%) -0.0001 0.5383 -0.0324 -0.0014 -0.6379 -0.0008 0.5474 0.0034 0.0000 0.0000 -0.0412 0.0000 0.0000 0.0210 -0.0233 28. (1.97129) BD ( 2) C 14 - O 23 ( 30.29%) 0.5504* C 14 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 0.9989 -0.0199 0.0000 0.0315 -0.0275 0.0000 0.0000 ( 69.71%) 0.8349* O 23 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 0.0163 0.0000 -0.0444 0.0159 0.0000 0.0000 29. (1.98991) BD ( 1) O 15 - C 16 ( 67.00%) 0.8185* O 15 s( 25.41%)p 2.93( 74.52%)d 0.00( 0.07%) -0.0001 0.5040 -0.0111 -0.0002 -0.7832 0.0030 0.3629 0.0089 0.0000 0.0000 -0.0084 0.0000 0.0000 0.0195 -0.0165 ( 33.00%) 0.5745* C 16 s( 19.04%)p 4.24( 80.75%)d 0.01( 0.21%) 0.0001 0.4352 -0.0312 -0.0038 0.7618 0.0340 -0.4754 0.0054 -0.0000 -0.0000 -0.0372 0.0000 0.0000 0.0135 -0.0236 30. (1.98973) BD ( 1) C 16 - C 17 ( 50.78%) 0.7126* C 16 s( 28.68%)p 2.49( 71.28%)d 0.00( 0.04%) 0.0000 0.5349 -0.0265 0.0018 0.2050 -0.0033 0.8190 -0.0053 0.0000 0.0000 0.0066 -0.0000 -0.0000 -0.0167 -0.0082 ( 49.22%) 0.7016* C 17 s( 26.54%)p 2.77( 73.42%)d 0.00( 0.04%) 0.0003 0.5150 -0.0144 0.0006 -0.1528 0.0015 -0.8430 -0.0106 -0.0000 0.0000 0.0063 -0.0000 -0.0000 -0.0170 -0.0106 31. (1.97316) BD ( 1) C 16 - H 21 ( 61.04%) 0.7813* C 16 s( 26.20%)p 2.81( 73.71%)d 0.00( 0.09%) 0.0001 0.5115 0.0191 0.0001 -0.4318 0.0130 -0.2250 0.0206 -0.7067 -0.0078 0.0097 0.0217 0.0104 0.0058 0.0132 ( 38.96%) 0.6242* H 21 s(100.00%) 1.0000 0.0047 32. (1.97316) BD ( 1) C 16 - H 22 ( 61.04%) 0.7813* C 16 s( 26.20%)p 2.81( 73.71%)d 0.00( 0.09%) 0.0001 0.5115 0.0191 0.0001 -0.4318 0.0130 -0.2250 0.0206 0.7067 0.0078 0.0097 -0.0217 -0.0104 0.0058 0.0132 ( 38.96%) 0.6242* H 22 s(100.00%) 1.0000 0.0047 33. (1.98214) BD ( 1) C 17 - H 18 ( 61.54%) 0.7845* C 17 s( 24.38%)p 3.10( 75.55%)d 0.00( 0.06%) -0.0001 0.4938 0.0037 -0.0003 -0.7510 0.0090 0.4373 0.0136 -0.0000 0.0000 -0.0179 -0.0000 -0.0000 0.0129 -0.0127 ( 38.46%) 0.6201* H 18 s(100.00%) 1.0000 0.0002 34. (1.98974) BD ( 1) C 17 - H 19 ( 62.11%) 0.7881* C 17 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) 0.0000 0.4954 0.0036 -0.0002 0.4537 -0.0005 0.2199 0.0115 0.7068 -0.0089 0.0044 0.0181 0.0079 0.0047 0.0133 ( 37.89%) 0.6156* H 19 s(100.00%) 1.0000 0.0013 35. (1.98974) BD ( 1) C 17 - H 20 ( 62.11%) 0.7881* C 17 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) 0.0000 0.4954 0.0036 -0.0002 0.4537 -0.0005 0.2199 0.0115 -0.7068 0.0089 0.0044 -0.0181 -0.0079 0.0047 0.0133 ( 37.89%) 0.6156* H 20 s(100.00%) 1.0000 0.0013 36. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 37. (1.99945) CR ( 1) C 2 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 38. (1.99980) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 39. (1.99934) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 40. (1.99884) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -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 41. (1.99909) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 42. (1.99916) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 43. (1.99915) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 44. (1.99911) CR ( 1) C 12 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 45. (1.99886) CR ( 1) C 13 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 46. (1.99932) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 47. (1.99981) CR ( 1) O 15 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 48. (1.99922) CR ( 1) C 16 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 49. (1.99944) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99980) CR ( 1) O 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0002 -0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 51. (1.99981) CR ( 1) O 28 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.91804) LP ( 1) O 6 s( 65.06%)p 0.54( 34.91%)d 0.00( 0.03%) 0.0001 0.8065 0.0115 0.0001 0.0233 -0.0036 0.5903 -0.0081 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0167 0.0007 53. (1.79397) LP ( 2) O 6 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 -0.0071 -0.0182 0.0000 0.0000 54. (1.96861) LP ( 1) O 15 s( 50.37%)p 0.98( 49.60%)d 0.00( 0.03%) -0.0001 0.7097 0.0012 -0.0007 0.6153 0.0035 0.3427 -0.0038 0.0000 0.0000 -0.0150 0.0000 0.0000 -0.0098 0.0049 55. (1.82533) LP ( 2) O 15 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 -0.0217 -0.0145 0.0000 0.0000 56. (1.96347) LP ( 1) O 23 s( 57.58%)p 0.74( 42.38%)d 0.00( 0.03%) -0.0002 0.7588 0.0044 -0.0003 0.6509 -0.0050 0.0135 0.0024 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0166 0.0085 57. (1.73780) LP ( 2) O 23 s( 13.44%)p 6.43( 86.41%)d 0.01( 0.14%) 0.0003 0.3660 0.0209 0.0021 -0.4088 0.0015 -0.8348 0.0125 -0.0000 -0.0000 0.0248 -0.0000 -0.0000 0.0270 -0.0100 58. (1.97904) LP ( 1) O 28 s( 63.14%)p 0.58( 36.83%)d 0.00( 0.03%) -0.0004 0.7946 0.0045 0.0009 0.0441 -0.0001 -0.6053 -0.0011 0.0000 0.0000 0.0026 0.0000 0.0000 0.0147 0.0102 59. (1.85161) LP ( 2) O 28 s( 0.15%)p99.99( 99.66%)d 1.31( 0.19%) -0.0001 0.0384 0.0002 0.0010 -0.9980 0.0074 -0.0224 0.0009 -0.0000 -0.0000 -0.0438 -0.0000 -0.0000 0.0021 -0.0006 60. (0.00300) RY*( 1) C 1 s( 2.16%)p44.72( 96.75%)d 0.50( 1.09%) 0.0000 0.0027 0.1453 0.0226 -0.0001 0.7765 -0.0037 0.6037 -0.0000 0.0000 0.0163 -0.0000 0.0000 -0.0992 0.0278 61. (0.00148) RY*( 2) C 1 s( 0.00%)p 1.00( 68.95%)d 0.45( 31.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0278 0.8299 0.0000 -0.0820 0.5511 0.0000 -0.0000 62. (0.00140) RY*( 3) C 1 s( 44.81%)p 0.15( 6.91%)d 1.08( 48.28%) -0.0000 0.0025 0.6677 -0.0477 -0.0009 -0.2461 0.0322 0.0869 0.0000 -0.0000 -0.4794 0.0000 -0.0000 -0.5021 0.0304 63. (0.00126) RY*( 4) C 1 s( 12.63%)p 6.33( 79.95%)d 0.59( 7.41%) -0.0000 0.0063 0.3498 -0.0625 -0.0086 0.5298 0.0151 -0.7201 0.0000 -0.0000 -0.1446 0.0000 -0.0000 0.2222 -0.0623 64. (0.00076) RY*( 5) C 1 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 -0.0079 0.2598 -0.0000 0.9321 -0.2523 -0.0000 0.0000 65. (0.00045) RY*( 6) C 1 s( 2.58%)p 2.14( 5.52%)d35.67( 91.90%) -0.0000 0.0056 0.1604 0.0018 -0.0465 0.0493 0.0281 -0.2233 0.0000 -0.0000 0.7363 0.0000 -0.0000 -0.5322 0.3059 66. (0.00008) RY*( 7) C 1 s( 46.60%)p 0.18( 8.47%)d 0.96( 44.93%) 67. (0.00002) RY*( 8) C 1 s( 0.00%)p 1.00( 24.38%)d 3.10( 75.62%) 68. (0.00001) RY*( 9) C 1 s( 89.24%)p 0.03( 2.65%)d 0.09( 8.11%) 69. (0.00001) RY*(10) C 1 s( 1.84%)p 0.10( 0.18%)d53.19( 97.98%) 70. (0.00144) RY*( 1) C 2 s( 0.91%)p99.99( 91.37%)d 8.50( 7.72%) 0.0000 -0.0040 0.0950 0.0071 0.0062 0.7873 -0.0097 -0.5419 -0.0000 0.0000 0.0760 0.0000 -0.0000 -0.2613 0.0564 71. (0.00114) RY*( 2) C 2 s( 0.00%)p 1.00( 73.23%)d 0.37( 26.77%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0209 0.8555 -0.0000 -0.2835 -0.4329 -0.0000 0.0000 72. (0.00039) RY*( 3) C 2 s( 32.55%)p 1.88( 61.07%)d 0.20( 6.38%) -0.0000 -0.0089 0.5695 -0.0334 -0.0197 0.4565 -0.0079 0.6339 -0.0000 0.0000 -0.0401 0.0000 -0.0000 0.2439 -0.0520 73. (0.00017) RY*( 4) C 2 s( 55.96%)p 0.64( 35.58%)d 0.15( 8.46%) 0.0000 0.0088 0.7236 0.1896 0.0049 -0.3462 0.0048 -0.4857 0.0000 -0.0000 0.1254 -0.0000 0.0000 0.2557 -0.0591 74. (0.00004) RY*( 5) C 2 s( 5.59%)p 1.40( 7.85%)d15.49( 86.56%) 75. (0.00001) RY*( 6) C 2 s( 7.22%)p 0.24( 1.73%)d12.60( 91.05%) 76. (0.00002) RY*( 7) C 2 s( 0.00%)p 1.00( 21.91%)d 3.56( 78.09%) 77. (0.00000) RY*( 8) C 2 s( 97.72%)p 0.02( 2.05%)d 0.00( 0.23%) 78. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 4.94%)d19.24( 95.06%) 79. (0.00000) RY*(10) C 2 s( 0.05%)p 9.47( 0.50%)d99.99( 99.44%) 80. (0.00072) RY*( 1) H 3 s(100.00%) 0.0002 1.0000 81. (0.00142) RY*( 1) H 4 s(100.00%) -0.0017 1.0000 82. (0.00142) RY*( 1) H 5 s(100.00%) -0.0017 1.0000 83. (0.01160) RY*( 1) O 6 s( 59.72%)p 0.56( 33.50%)d 0.11( 6.77%) 0.0000 0.0066 0.7728 -0.0069 0.0107 -0.2299 -0.0386 -0.5297 0.0000 0.0000 0.0897 0.0000 0.0000 0.1879 0.1562 84. (0.00208) RY*( 2) O 6 s( 0.00%)p 1.00( 97.30%)d 0.03( 2.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0094 0.9864 0.0000 0.1462 -0.0747 0.0000 0.0000 85. (0.00164) RY*( 3) O 6 s( 3.83%)p23.41( 89.66%)d 1.70( 6.51%) -0.0000 0.0021 0.1824 0.0708 0.0085 0.9394 -0.0025 -0.1180 0.0000 0.0000 0.2464 0.0000 0.0000 0.0052 -0.0663 86. (0.00067) RY*( 4) O 6 s( 6.99%)p 5.94( 41.49%)d 7.37( 51.52%) 0.0000 -0.0046 0.2576 0.0595 -0.0025 0.0318 -0.0099 0.6433 0.0000 0.0000 -0.0077 0.0000 0.0000 0.7100 0.1047 87. (0.00038) RY*( 5) O 6 s( 26.19%)p 0.58( 15.17%)d 2.24( 58.64%) 0.0000 0.0111 0.4994 0.1113 -0.0169 0.0803 -0.0039 0.3807 -0.0000 -0.0000 -0.5430 -0.0000 -0.0000 -0.5289 -0.1087 88. (0.00025) RY*( 6) O 6 s( 0.00%)p 1.00( 1.05%)d93.90( 98.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.1015 0.0000 -0.1843 0.9775 0.0000 0.0000 89. (0.00013) RY*( 7) O 6 s( 6.30%)p 2.79( 17.56%)d12.09( 76.14%) -0.0000 0.0040 0.2158 -0.1281 0.0171 -0.1978 0.0044 0.3690 0.0000 0.0000 0.7825 0.0000 0.0000 -0.3665 -0.1218 90. (0.00008) RY*( 8) O 6 s( 0.00%)p 1.00( 1.68%)d58.53( 98.32%) 91. (0.00004) RY*( 9) O 6 s( 31.87%)p 0.08( 2.58%)d 2.06( 65.55%) 92. (0.00001) RY*(10) O 6 s( 65.01%)p 0.00( 0.26%)d 0.53( 34.73%) 93. (0.01722) RY*( 1) C 7 s( 6.74%)p13.81( 93.07%)d 0.03( 0.19%) -0.0000 0.0329 0.2567 -0.0199 -0.0205 0.1445 -0.0674 0.9512 0.0000 0.0000 0.0369 0.0000 0.0000 -0.0157 -0.0183 94. (0.00558) RY*( 2) C 7 s( 3.34%)p20.68( 69.10%)d 8.25( 27.56%) 0.0000 0.0247 0.1811 -0.0028 0.0205 -0.8256 -0.0029 0.0944 -0.0000 -0.0000 -0.5104 -0.0000 -0.0000 -0.1182 0.0338 95. (0.00284) RY*( 3) C 7 s( 2.48%)p 9.94( 24.69%)d29.31( 72.82%) -0.0000 0.0063 0.1408 -0.0705 -0.0364 -0.4955 -0.0059 -0.0010 0.0000 0.0000 0.8432 0.0000 0.0000 -0.0057 -0.1311 96. (0.00223) RY*( 4) C 7 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 -0.0374 0.0000 0.4528 0.8900 0.0000 0.0000 97. (0.00084) RY*( 5) C 7 s( 0.00%)p 1.00( 29.58%)d 2.38( 70.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.5432 0.0000 0.7390 -0.3977 0.0000 0.0000 98. (0.00077) RY*( 6) C 7 s( 55.01%)p 0.09( 5.13%)d 0.72( 39.86%) -0.0000 -0.0053 0.7417 -0.0039 0.0072 0.0902 -0.0417 -0.2034 0.0000 0.0000 -0.0641 0.0000 0.0000 0.6278 0.0193 99. (0.00038) RY*( 7) C 7 s( 35.45%)p 0.23( 8.21%)d 1.59( 56.35%) 0.0000 -0.0134 0.5465 -0.2358 0.0151 0.2074 0.0182 -0.1961 -0.0000 -0.0000 -0.0156 -0.0000 -0.0000 -0.7368 -0.1428 100. (0.00016) RY*( 8) C 7 s( 75.26%)p 0.00( 0.12%)d 0.33( 24.62%) 0.0000 0.0090 0.1760 0.8495 0.0079 0.0109 -0.0004 -0.0313 0.0000 0.0000 0.1139 0.0000 0.0000 -0.2161 0.4319 101. (0.00015) RY*( 9) C 7 s( 0.00%)p 1.00( 70.31%)d 0.42( 29.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 0.8384 0.0000 0.4989 -0.2192 0.0000 0.0000 102. (0.00002) RY*(10) C 7 s( 21.77%)p 0.00( 0.02%)d 3.59( 78.22%) 103. (0.00615) RY*( 1) C 8 s( 0.40%)p99.99( 94.56%)d12.71( 5.04%) -0.0000 -0.0009 0.0626 0.0072 0.0206 0.8934 -0.0094 -0.3832 0.0000 0.0000 0.1753 0.0000 0.0000 -0.1395 0.0158 104. (0.00435) RY*( 2) C 8 s( 1.10%)p89.35( 98.04%)d 0.78( 0.86%) -0.0000 -0.0084 0.1043 0.0043 0.0019 -0.3970 0.0101 -0.9070 -0.0000 -0.0000 -0.0559 -0.0000 -0.0000 -0.0736 0.0070 105. (0.00086) RY*( 3) C 8 s( 88.27%)p 0.01( 0.77%)d 0.12( 10.96%) -0.0000 0.0032 0.9392 0.0251 -0.0048 -0.0217 0.0103 0.0843 0.0000 0.0000 0.1793 0.0000 0.0000 0.2778 0.0175 106. (0.00082) RY*( 4) C 8 s( 0.00%)p 1.00( 27.41%)d 2.65( 72.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.5233 0.0000 0.4125 0.7455 0.0000 0.0000 107. (0.00036) RY*( 5) C 8 s( 0.00%)p 1.00( 60.99%)d 0.64( 39.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.7810 0.0000 0.1177 -0.6134 0.0000 0.0000 108. (0.00027) RY*( 6) C 8 s( 0.00%)p 1.00( 11.62%)d 7.61( 88.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 -0.3407 0.0000 0.9033 -0.2605 0.0000 0.0000 109. (0.00018) RY*( 7) C 8 s( 9.36%)p 0.25( 2.35%)d 9.43( 88.29%) 0.0000 0.0042 0.3040 -0.0344 -0.0067 -0.0462 -0.0179 0.1449 -0.0000 -0.0000 -0.2736 -0.0000 -0.0000 -0.8978 0.0446 110. (0.00010) RY*( 8) C 8 s( 3.26%)p 1.29( 4.22%)d28.35( 92.52%) -0.0000 0.0033 -0.1027 0.1486 0.0167 -0.1994 -0.0072 0.0454 0.0000 0.0000 0.8983 0.0000 0.0000 -0.2871 0.1891 111. (0.00006) RY*( 9) C 8 s( 69.20%)p 0.00( 0.13%)d 0.44( 30.67%) 112. (0.00001) RY*(10) C 8 s( 28.46%)p 0.00( 0.02%)d 2.51( 71.52%) 113. (0.00495) RY*( 1) C 9 s( 0.08%)p99.99( 94.87%)d67.19( 5.06%) 0.0000 -0.0115 0.0224 0.0108 -0.0055 0.2399 -0.0286 -0.9435 -0.0000 -0.0000 0.0066 -0.0000 -0.0000 0.2241 0.0167 114. (0.00334) RY*( 2) C 9 s( 0.47%)p99.99( 97.81%)d 3.64( 1.72%) -0.0000 -0.0089 0.0676 0.0085 0.0304 -0.9629 -0.0105 -0.2233 -0.0000 -0.0000 0.1042 -0.0000 -0.0000 0.0786 0.0125 115. (0.00061) RY*( 3) C 9 s( 0.00%)p 1.00( 25.92%)d 2.86( 74.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.5090 0.0000 0.8576 0.0726 0.0000 0.0000 116. (0.00035) RY*( 4) C 9 s( 0.00%)p 1.00( 65.01%)d 0.54( 34.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.8063 0.0000 -0.5046 0.3087 0.0000 0.0000 117. (0.00034) RY*( 5) C 9 s( 94.40%)p 0.01( 0.47%)d 0.05( 5.13%) -0.0000 0.0023 0.9659 0.1050 -0.0057 0.0651 0.0206 -0.0065 0.0000 0.0000 0.1083 0.0000 0.0000 -0.1982 -0.0174 118. (0.00009) RY*( 6) C 9 s( 1.44%)p 0.66( 0.95%)d67.70( 97.61%) 119. (0.00004) RY*( 7) C 9 s( 62.20%)p 0.00( 0.05%)d 0.61( 37.74%) 120. (0.00004) RY*( 8) C 9 s( 4.50%)p 1.31( 5.89%)d19.91( 89.61%) 121. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 9.12%)d 9.97( 90.88%) 122. (0.00001) RY*(10) C 9 s( 36.95%)p 0.00( 0.05%)d 1.71( 63.00%) 123. (0.00453) RY*( 1) C 10 s( 0.24%)p99.99( 92.30%)d31.12( 7.46%) -0.0000 -0.0142 0.0464 0.0068 -0.0272 -0.8325 -0.0150 -0.4786 -0.0000 -0.0000 -0.2377 -0.0000 -0.0000 -0.1322 0.0244 124. (0.00262) RY*( 2) C 10 s( 0.02%)p99.99( 98.62%)d82.72( 1.37%) -0.0000 -0.0004 0.0128 -0.0007 0.0183 -0.4925 -0.0332 0.8615 0.0000 0.0000 -0.0620 0.0000 0.0000 0.0990 0.0040 125. (0.00056) RY*( 3) C 10 s( 0.00%)p 1.00( 1.15%)d86.00( 98.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.1067 0.0000 -0.4908 0.8647 0.0000 0.0000 126. (0.00028) RY*( 4) C 10 s( 0.00%)p 1.00( 86.46%)d 0.16( 13.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 0.9298 0.0000 0.3573 0.0880 0.0000 0.0000 127. (0.00022) RY*( 5) C 10 s( 95.08%)p 0.00( 0.09%)d 0.05( 4.83%) 0.0000 0.0021 0.9670 0.1258 0.0143 0.0030 0.0125 -0.0225 0.0000 0.0000 0.1334 0.0000 0.0000 0.1706 0.0374 128. (0.00010) RY*( 6) C 10 s( 1.34%)p 1.02( 1.36%)d72.72( 97.30%) 129. (0.00004) RY*( 7) C 10 s( 57.21%)p 0.01( 0.46%)d 0.74( 42.33%) 130. (0.00001) RY*( 8) C 10 s( 7.20%)p 1.01( 7.25%)d11.88( 85.55%) 131. (0.00000) RY*( 9) C 10 s( 0.00%)p 1.00( 12.43%)d 7.04( 87.57%) 132. (0.00001) RY*(10) C 10 s( 38.96%)p 0.00( 0.01%)d 1.57( 61.03%) 133. (0.00511) RY*( 1) C 11 s( 0.57%)p99.99( 92.30%)d12.58( 7.13%) -0.0000 -0.0135 0.0730 0.0123 -0.0262 -0.8053 0.0144 0.5232 -0.0000 -0.0000 0.2236 -0.0000 -0.0000 -0.1450 0.0167 134. (0.00255) RY*( 2) C 11 s( 0.12%)p99.99( 98.23%)d13.67( 1.65%) -0.0000 -0.0027 0.0341 0.0057 0.0170 -0.5368 0.0315 -0.8324 -0.0000 -0.0000 0.0711 -0.0000 -0.0000 0.1065 0.0082 135. (0.00054) RY*( 3) C 11 s( 0.00%)p 1.00( 1.79%)d54.90( 98.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.1335 0.0000 0.5122 0.8484 0.0000 0.0000 136. (0.00032) RY*( 4) C 11 s( 0.00%)p 1.00( 87.40%)d 0.14( 12.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.9349 0.0000 0.2190 -0.2793 0.0000 0.0000 137. (0.00021) RY*( 5) C 11 s( 94.50%)p 0.00( 0.13%)d 0.06( 5.37%) 0.0000 0.0016 0.9707 0.0532 0.0183 0.0294 -0.0079 -0.0033 0.0000 0.0000 -0.2271 0.0000 0.0000 -0.0389 -0.0246 138. (0.00009) RY*( 6) C 11 s( 1.86%)p 0.96( 1.79%)d51.73( 96.34%) 139. (0.00004) RY*( 7) C 11 s( 46.29%)p 0.01( 0.35%)d 1.15( 53.36%) 140. (0.00001) RY*( 8) C 11 s( 50.43%)p 0.00( 0.00%)d 0.98( 49.57%) 141. (0.00001) RY*( 9) C 11 s( 6.27%)p 1.16( 7.29%)d13.79( 86.44%) 142. (0.00000) RY*(10) C 11 s( 0.00%)p 1.00( 10.85%)d 8.22( 89.15%) 143. (0.00474) RY*( 1) C 12 s( 0.08%)p99.99( 94.32%)d67.06( 5.60%) 0.0000 -0.0022 0.0285 0.0043 -0.0025 -0.1635 -0.0298 -0.9569 -0.0000 -0.0000 -0.0137 -0.0000 -0.0000 -0.2354 -0.0196 144. (0.00260) RY*( 2) C 12 s( 2.32%)p41.05( 95.29%)d 1.03( 2.39%) -0.0000 -0.0173 0.1508 0.0129 0.0283 -0.9623 -0.0124 0.1612 -0.0000 -0.0000 -0.1483 -0.0000 -0.0000 0.0400 0.0168 145. (0.00058) RY*( 3) C 12 s( 0.00%)p 1.00( 16.45%)d 5.08( 83.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 0.4055 0.0000 0.9131 -0.0411 0.0000 0.0000 146. (0.00045) RY*( 4) C 12 s( 0.00%)p 1.00( 70.83%)d 0.41( 29.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.8416 0.0000 -0.3905 -0.3731 0.0000 0.0000 147. (0.00041) RY*( 5) C 12 s( 96.38%)p 0.03( 2.84%)d 0.01( 0.78%) 0.0000 0.0065 0.9783 0.0821 -0.0083 0.1677 -0.0135 0.0076 0.0000 0.0000 -0.0853 0.0000 0.0000 -0.0197 -0.0097 148. (0.00010) RY*( 6) C 12 s( 1.16%)p 1.59( 1.84%)d83.47( 96.99%) 149. (0.00004) RY*( 7) C 12 s( 69.02%)p 0.00( 0.04%)d 0.45( 30.94%) 150. (0.00004) RY*( 8) C 12 s( 0.00%)p 1.00( 12.75%)d 6.84( 87.25%) 151. (0.00004) RY*( 9) C 12 s( 0.09%)p64.14( 5.66%)d99.99( 94.26%) 152. (0.00001) RY*(10) C 12 s( 30.99%)p 0.00( 0.09%)d 2.22( 68.92%) 153. (0.00539) RY*( 1) C 13 s( 0.07%)p99.99( 94.15%)d82.18( 5.78%) -0.0000 -0.0011 0.0262 0.0037 -0.0199 -0.8062 -0.0093 -0.5394 -0.0000 -0.0000 0.2138 -0.0000 -0.0000 0.1093 -0.0113 154. (0.00343) RY*( 2) C 13 s( 1.34%)p73.08( 97.57%)d 0.82( 1.10%) 0.0000 0.0058 0.1154 -0.0019 -0.0030 0.5486 0.0055 -0.8214 -0.0000 -0.0000 -0.0616 -0.0000 -0.0000 0.0841 -0.0091 155. (0.00110) RY*( 3) C 13 s( 91.65%)p 0.01( 0.75%)d 0.08( 7.60%) -0.0000 0.0045 0.9568 0.0301 -0.0101 -0.0311 0.0007 0.0801 0.0000 0.0000 0.0970 0.0000 0.0000 -0.2492 0.0673 156. (0.00076) RY*( 4) C 13 s( 0.00%)p 1.00( 11.36%)d 7.80( 88.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 -0.3368 0.0000 -0.4605 0.8212 0.0000 0.0000 157. (0.00030) RY*( 5) C 13 s( 0.00%)p 1.00( 3.13%)d30.93( 96.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 -0.1767 0.0000 0.8877 0.4251 0.0000 0.0000 158. (0.00030) RY*( 6) C 13 s( 0.00%)p 1.00( 85.53%)d 0.17( 14.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.9248 0.0000 0.0019 0.3804 0.0000 0.0000 159. (0.00021) RY*( 7) C 13 s( 6.79%)p 0.25( 1.71%)d13.47( 91.50%) 0.0000 0.0021 0.2482 0.0795 0.0059 -0.0419 -0.0186 0.1225 0.0000 0.0000 -0.3347 0.0000 0.0000 0.8937 0.0642 160. (0.00011) RY*( 8) C 13 s( 7.05%)p 0.75( 5.29%)d12.43( 87.65%) 0.0000 0.0034 -0.0214 0.2647 0.0160 -0.2007 0.0082 -0.1110 -0.0000 -0.0000 -0.8516 -0.0000 -0.0000 -0.3438 0.1822 161. (0.00004) RY*( 9) C 13 s( 74.07%)p 0.01( 0.60%)d 0.34( 25.33%) 162. (0.00001) RY*(10) C 13 s( 19.06%)p 0.00( 0.02%)d 4.24( 80.91%) 163. (0.01251) RY*( 1) C 14 s( 9.30%)p 9.41( 87.54%)d 0.34( 3.16%) 0.0000 0.0539 0.2969 -0.0442 0.0510 -0.9106 0.0165 0.2080 -0.0000 -0.0000 0.0685 -0.0000 -0.0000 0.1640 -0.0003 164. (0.00828) RY*( 2) C 14 s( 0.32%)p99.99( 72.51%)d83.75( 27.17%) 0.0000 0.0136 0.0159 0.0530 0.0055 -0.0952 0.0377 -0.8453 -0.0000 -0.0000 0.3424 -0.0000 -0.0000 0.3764 0.1130 165. (0.00270) RY*( 3) C 14 s( 3.46%)p 7.18( 24.84%)d20.73( 71.70%) 0.0000 -0.0147 -0.0908 0.1616 -0.0068 0.2235 0.0340 0.4441 0.0000 0.0000 0.1933 0.0000 0.0000 0.8091 0.1580 166. (0.00236) RY*( 4) C 14 s( 0.00%)p 1.00( 5.90%)d15.95( 94.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0337 -0.2406 0.0000 -0.4924 0.8358 0.0000 0.0000 167. (0.00123) RY*( 5) C 14 s( 55.21%)p 0.17( 9.41%)d 0.64( 35.39%) 0.0000 -0.0123 0.7427 0.0188 0.0394 0.2793 -0.0151 0.1195 0.0000 0.0000 0.5614 0.0000 0.0000 -0.1821 -0.0742 168. (0.00075) RY*( 6) C 14 s( 0.00%)p 1.00( 15.36%)d 5.51( 84.64%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0237 -0.3912 0.0000 0.8371 0.3816 0.0000 0.0000 169. (0.00025) RY*( 7) C 14 s( 56.79%)p 0.03( 1.44%)d 0.74( 41.77%) 0.0000 0.0069 0.4231 0.6236 0.0016 0.0474 0.0018 -0.1100 0.0000 0.0000 -0.5236 0.0000 0.0000 0.0216 0.3783 170. (0.00015) RY*( 8) C 14 s( 42.18%)p 0.10( 4.13%)d 1.27( 53.69%) -0.0000 0.0181 -0.4058 0.5067 0.0138 -0.1546 -0.0081 0.1309 0.0000 0.0000 0.4993 0.0000 0.0000 -0.3702 0.3880 171. (0.00011) RY*( 9) C 14 s( 0.00%)p 1.00( 78.91%)d 0.27( 21.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 0.8881 0.0000 0.2361 0.3939 0.0000 0.0000 172. (0.00002) RY*(10) C 14 s( 32.96%)p 0.01( 0.33%)d 2.02( 66.71%) 173. (0.00332) RY*( 1) O 15 s( 96.36%)p 0.00( 0.15%)d 0.04( 3.49%) 0.0000 0.0080 0.9816 -0.0013 -0.0088 0.0373 0.0038 -0.0052 0.0000 0.0000 0.1839 0.0000 0.0000 0.0243 0.0221 174. (0.00224) RY*( 2) O 15 s( 0.57%)p99.99( 93.19%)d10.97( 6.24%) -0.0000 -0.0111 0.0033 0.0745 0.0034 0.6797 0.0076 0.6854 0.0000 0.0000 -0.0995 0.0000 0.0000 -0.2225 -0.0551 175. (0.00168) RY*( 3) O 15 s( 0.00%)p 1.00( 96.42%)d 0.04( 3.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.9819 0.0000 -0.1868 0.0295 0.0000 0.0000 176. (0.00061) RY*( 4) O 15 s( 0.11%)p99.99( 90.99%)d79.68( 8.90%) 0.0000 0.0041 0.0002 0.0332 0.0020 -0.7024 0.0046 0.6453 0.0000 0.0000 0.1917 0.0000 0.0000 -0.2279 -0.0184 177. (0.00010) RY*( 5) O 15 s( 0.00%)p 1.00( 1.89%)d52.04( 98.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.1373 0.0000 -0.5969 0.7905 0.0000 0.0000 178. (0.00004) RY*( 6) O 15 s( 24.17%)p 0.41( 10.00%)d 2.72( 65.83%) 179. (0.00003) RY*( 7) O 15 s( 3.46%)p 1.27( 4.40%)d26.60( 92.13%) 180. (0.00002) RY*( 8) O 15 s( 74.43%)p 0.02( 1.13%)d 0.33( 24.44%) 181. (0.00002) RY*( 9) O 15 s( 0.00%)p 1.00( 1.76%)d55.83( 98.24%) 182. (0.00000) RY*(10) O 15 s( 0.92%)p 0.33( 0.30%)d99.99( 98.78%) 183. (0.00220) RY*( 1) C 16 s( 2.73%)p35.20( 96.28%)d 0.36( 0.99%) -0.0000 0.0334 0.1498 -0.0615 0.0107 -0.8496 -0.0238 -0.4901 0.0000 0.0000 -0.0389 -0.0000 -0.0000 0.0875 0.0267 184. (0.00181) RY*( 2) C 16 s( 42.38%)p 0.85( 36.05%)d 0.51( 21.57%) 0.0000 -0.0029 0.6508 -0.0173 0.0460 -0.1711 0.0236 0.5732 -0.0000 -0.0000 0.1018 0.0000 0.0000 0.4463 0.0784 185. (0.00143) RY*( 3) C 16 s( 0.00%)p 1.00( 48.00%)d 1.08( 52.00%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0119 0.6927 -0.0000 -0.4181 0.5876 -0.0000 -0.0000 186. (0.00106) RY*( 4) C 16 s( 3.29%)p12.07( 39.68%)d17.34( 57.03%) -0.0000 0.0040 0.1813 -0.0016 0.0238 0.3492 -0.0004 -0.5238 -0.0000 -0.0000 0.6319 0.0000 0.0000 0.3599 0.2036 187. (0.00095) RY*( 5) C 16 s( 0.00%)p 1.00( 22.68%)d 3.41( 77.32%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0226 0.4757 0.0000 0.8770 0.0637 0.0000 0.0000 188. (0.00041) RY*( 6) C 16 s( 11.61%)p 1.58( 18.39%)d 6.03( 70.00%) 0.0000 -0.0004 0.3232 0.1076 -0.0072 0.2903 0.0241 -0.3147 -0.0000 -0.0000 -0.7226 0.0000 0.0000 0.1428 0.3969 189. (0.00024) RY*( 7) C 16 s( 8.89%)p 0.19( 1.67%)d10.06( 89.44%) -0.0000 0.0059 0.2699 0.1267 0.0436 -0.0783 -0.0165 0.0916 -0.0000 -0.0000 0.2504 0.0000 0.0000 -0.6997 0.5850 190. (0.00007) RY*( 8) C 16 s( 39.44%)p 0.20( 7.96%)d 1.33( 52.59%) 191. (0.00003) RY*( 9) C 16 s( 0.00%)p 1.00( 29.44%)d 2.40( 70.56%) 192. (0.00001) RY*(10) C 16 s( 91.53%)p 0.00( 0.40%)d 0.09( 8.07%) 193. (0.00215) RY*( 1) C 17 s( 0.07%)p99.99( 94.22%)d86.08( 5.71%) -0.0000 -0.0002 0.0234 -0.0108 -0.0121 -0.9028 -0.0049 0.3564 0.0000 -0.0000 0.2204 0.0000 0.0000 0.0747 0.0546 194. (0.00139) RY*( 2) C 17 s( 0.00%)p 1.00( 81.88%)d 0.22( 18.12%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0206 0.9047 -0.0000 -0.1941 -0.3788 -0.0000 -0.0000 195. (0.00042) RY*( 3) C 17 s( 22.83%)p 3.35( 76.52%)d 0.03( 0.65%) -0.0000 -0.0107 0.4774 -0.0172 -0.0023 0.3463 -0.0233 0.8029 0.0000 -0.0000 0.0656 0.0000 0.0000 -0.0239 0.0407 196. (0.00012) RY*( 4) C 17 s( 37.78%)p 0.45( 17.02%)d 1.20( 45.20%) 0.0000 0.0073 0.5920 0.1653 -0.0147 0.0020 0.0088 -0.4122 0.0000 -0.0000 0.6429 0.0000 0.0000 -0.1561 0.1195 197. (0.00004) RY*( 5) C 17 s( 0.00%)p 1.00( 17.43%)d 4.74( 82.57%) 198. (0.00003) RY*( 6) C 17 s( 42.16%)p 0.19( 8.13%)d 1.18( 49.71%) 199. (0.00002) RY*( 7) C 17 s( 14.08%)p 0.06( 0.83%)d 6.04( 85.09%) 200. (0.00000) RY*( 8) C 17 s( 81.89%)p 0.04( 3.20%)d 0.18( 14.91%) 201. (0.00000) RY*( 9) C 17 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 202. (0.00000) RY*(10) C 17 s( 1.20%)p 0.20( 0.24%)d82.27( 98.56%) 203. (0.00084) RY*( 1) H 18 s(100.00%) -0.0002 1.0000 204. (0.00136) RY*( 1) H 19 s(100.00%) -0.0013 1.0000 205. (0.00136) RY*( 1) H 20 s(100.00%) -0.0013 1.0000 206. (0.00250) RY*( 1) H 21 s(100.00%) -0.0047 1.0000 207. (0.00250) RY*( 1) H 22 s(100.00%) -0.0047 1.0000 208. (0.00890) RY*( 1) O 23 s( 56.39%)p 0.65( 36.58%)d 0.12( 7.03%) 0.0000 0.0009 0.7508 -0.0143 -0.0068 -0.1745 0.0404 0.5777 0.0000 0.0000 0.1565 0.0000 0.0000 0.1899 0.0988 209. (0.00197) RY*( 2) O 23 s( 0.91%)p99.99( 98.38%)d 0.78( 0.71%) -0.0000 0.0016 0.0814 -0.0501 -0.0083 -0.9034 -0.0002 -0.4094 -0.0000 -0.0000 0.0385 -0.0000 -0.0000 0.0200 0.0723 210. (0.00083) RY*( 3) O 23 s( 28.20%)p 2.21( 62.32%)d 0.34( 9.48%) 0.0000 0.0150 0.5281 -0.0537 -0.0168 0.3870 0.0258 -0.6874 -0.0000 -0.0000 0.2598 -0.0000 -0.0000 0.0531 0.1564 211. (0.00063) RY*( 4) O 23 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.9936 0.0000 0.1053 -0.0386 0.0000 0.0000 212. (0.00019) RY*( 5) O 23 s( 9.76%)p 0.01( 0.12%)d 9.24( 90.13%) -0.0000 0.0032 0.3083 -0.0502 -0.0248 -0.0199 -0.0125 -0.0015 -0.0000 -0.0000 -0.2828 -0.0000 -0.0000 -0.8708 -0.2510 213. (0.00011) RY*( 6) O 23 s( 21.09%)p 0.10( 2.12%)d 3.64( 76.79%) -0.0000 -0.0111 0.2140 0.4062 0.0210 0.0305 -0.0244 -0.1387 -0.0000 -0.0000 -0.8153 -0.0000 -0.0000 0.3209 -0.0157 214. (0.00008) RY*( 7) O 23 s( 0.00%)p 1.00( 1.09%)d90.81( 98.91%) 215. (0.00003) RY*( 8) O 23 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 216. (0.00002) RY*( 9) O 23 s( 82.79%)p 0.00( 0.24%)d 0.20( 16.97%) 217. (0.00003) RY*(10) O 23 s( 0.76%)p 1.04( 0.79%)d99.99( 98.45%) 218. (0.00129) RY*( 1) H 24 s(100.00%) 0.0003 1.0000 219. (0.00076) RY*( 1) H 25 s(100.00%) -0.0014 1.0000 220. (0.00070) RY*( 1) H 26 s(100.00%) -0.0014 1.0000 221. (0.00173) RY*( 1) H 27 s(100.00%) -0.0032 1.0000 222. (0.00121) RY*( 1) O 28 s( 1.89%)p51.63( 97.40%)d 0.38( 0.71%) 0.0000 0.0031 0.1026 0.0913 -0.0095 -0.9796 0.0067 -0.1194 -0.0000 -0.0000 0.0527 -0.0000 -0.0000 0.0636 0.0176 223. (0.00054) RY*( 2) O 28 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 0.0565 0.0457 0.0000 0.0000 224. (0.00023) RY*( 3) O 28 s( 55.53%)p 0.01( 0.34%)d 0.79( 44.14%) -0.0000 -0.0060 0.6729 -0.3200 0.0236 -0.0078 -0.0144 -0.0503 0.0000 0.0000 -0.5559 0.0000 0.0000 -0.3358 -0.1401 225. (0.00012) RY*( 4) O 28 s( 1.89%)p31.27( 59.22%)d20.54( 38.89%) 0.0000 0.0132 0.0819 0.1098 0.0128 0.1344 0.0356 -0.7567 -0.0000 -0.0000 -0.2668 -0.0000 -0.0000 0.5172 0.2241 226. (0.00008) RY*( 5) O 28 s( 32.98%)p 0.19( 6.23%)d 1.84( 60.79%) 227. (0.00005) RY*( 6) O 28 s( 85.62%)p 0.13( 11.28%)d 0.04( 3.10%) 228. (0.00002) RY*( 7) O 28 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 229. (0.00000) RY*( 8) O 28 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 230. (0.00001) RY*( 9) O 28 s( 20.00%)p 1.23( 24.56%)d 2.77( 55.44%) 231. (0.00001) RY*(10) O 28 s( 2.12%)p 0.71( 1.50%)d45.42( 96.38%) 232. (0.00261) RY*( 1) H 29 s(100.00%) -0.0051 1.0000 233. (0.00261) RY*( 1) H 30 s(100.00%) -0.0051 1.0000 234. (0.00969) BD*( 1) C 1 - C 2 ( 49.98%) 0.7070* C 1 s( 29.51%)p 2.39( 70.44%)d 0.00( 0.05%) -0.0000 -0.5431 0.0142 -0.0012 -0.5950 -0.0022 -0.5919 -0.0020 0.0000 -0.0000 -0.0190 0.0000 -0.0000 -0.0011 0.0094 ( 50.02%) -0.7072* C 2 s( 26.29%)p 2.80( 73.66%)d 0.00( 0.04%) -0.0003 -0.5127 0.0112 -0.0013 0.6594 0.0033 0.5493 0.0088 -0.0000 0.0000 -0.0178 0.0000 -0.0000 -0.0038 0.0107 235. (0.07599) BD*( 1) C 1 - O 6 ( 68.50%) 0.8276* C 1 s( 19.05%)p 4.24( 80.75%)d 0.01( 0.20%) 0.0002 0.4355 -0.0292 -0.0030 -0.8014 -0.0049 0.4059 0.0197 0.0000 -0.0000 -0.0298 0.0000 -0.0000 0.0241 -0.0228 ( 31.50%) -0.5613* O 6 s( 17.42%)p 4.74( 82.53%)d 0.00( 0.05%) -0.0001 0.4165 -0.0270 -0.0012 0.6862 0.0018 -0.5952 0.0140 0.0000 0.0000 -0.0167 0.0000 0.0000 -0.0043 -0.0131 236. (0.01756) BD*( 1) C 1 - H 29 ( 38.83%) 0.6231* C 1 s( 25.78%)p 2.88( 74.14%)d 0.00( 0.08%) -0.0000 -0.5076 -0.0136 -0.0002 -0.0258 0.0036 0.4911 0.0061 -0.7067 0.0093 0.0006 -0.0029 0.0212 0.0087 -0.0151 ( 61.17%) -0.7821* H 29 s(100.00%) -1.0000 -0.0051 237. (0.01756) BD*( 1) C 1 - H 30 ( 38.83%) 0.6231* C 1 s( 25.78%)p 2.88( 74.14%)d 0.00( 0.08%) -0.0000 -0.5076 -0.0136 -0.0002 -0.0258 0.0036 0.4911 0.0061 0.7067 -0.0093 0.0006 0.0029 -0.0212 0.0087 -0.0151 ( 61.17%) -0.7821* H 30 s(100.00%) -1.0000 -0.0051 238. (0.00354) BD*( 1) C 2 - H 3 ( 38.41%) 0.6198* C 2 s( 24.75%)p 3.04( 75.19%)d 0.00( 0.06%) 0.0001 -0.4975 -0.0025 0.0004 -0.7494 -0.0056 0.4359 -0.0129 -0.0000 0.0000 0.0200 0.0000 -0.0000 -0.0090 0.0127 ( 61.59%) -0.7848* H 3 s(100.00%) -1.0000 0.0002 239. (0.00794) BD*( 1) C 2 - H 4 ( 38.02%) 0.6166* C 2 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) -0.0000 -0.4947 -0.0030 0.0004 0.0354 -0.0097 -0.5036 -0.0057 0.7068 -0.0079 0.0018 -0.0019 0.0198 0.0060 -0.0134 ( 61.98%) -0.7873* H 4 s(100.00%) -1.0000 -0.0017 240. (0.00794) BD*( 1) C 2 - H 5 ( 38.02%) 0.6166* C 2 s( 24.48%)p 3.08( 75.46%)d 0.00( 0.06%) -0.0000 -0.4947 -0.0030 0.0004 0.0354 -0.0097 -0.5036 -0.0057 -0.7068 0.0079 0.0018 0.0019 -0.0198 0.0060 -0.0134 ( 61.98%) -0.7873* H 5 s(100.00%) -1.0000 -0.0017 241. (0.13218) BD*( 1) O 6 - C 7 ( 32.43%) 0.5695* O 6 s( 17.61%)p 4.68( 82.33%)d 0.00( 0.06%) -0.0001 0.4192 -0.0192 0.0002 -0.7265 0.0017 -0.5436 0.0009 -0.0000 -0.0000 0.0203 -0.0000 -0.0000 0.0011 -0.0148 ( 67.57%) -0.8220* C 7 s( 27.89%)p 2.58( 71.92%)d 0.01( 0.19%) -0.0001 0.5280 0.0065 -0.0040 0.7591 0.0118 0.3773 0.0199 -0.0000 -0.0000 0.0346 -0.0000 -0.0000 0.0218 -0.0164 242. (0.05355) BD*( 1) C 7 - C 8 ( 52.48%) 0.7244* C 7 s( 40.03%)p 1.50( 59.90%)d 0.00( 0.07%) 0.0000 0.6324 0.0195 0.0038 -0.6488 0.0172 0.4215 -0.0129 0.0000 0.0000 -0.0237 0.0000 0.0000 0.0089 -0.0070 ( 47.52%) -0.6893* C 8 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) -0.0001 0.5373 0.0057 -0.0020 0.7362 -0.0162 -0.4105 -0.0003 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0120 -0.0117 243. (0.01420) BD*( 1) C 7 - O 28 ( 65.67%) 0.8104* C 7 s( 32.03%)p 2.12( 67.86%)d 0.00( 0.11%) -0.0000 0.5648 -0.0354 -0.0041 0.0177 0.0089 -0.8206 -0.0699 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0318 -0.0115 ( 34.33%) -0.5859* O 28 s( 36.68%)p 1.72( 62.99%)d 0.01( 0.32%) 0.0000 0.6056 -0.0095 -0.0015 0.0054 0.0018 0.7936 0.0050 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0504 -0.0266 244. (0.24079) BD*( 2) C 7 - O 28 ( 68.61%) 0.8283* C 7 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 -0.0058 -0.0409 0.0000 0.0000 ( 31.39%) -0.5603* O 28 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 -0.0014 0.0522 0.0000 0.0000 245. (0.01690) BD*( 1) C 8 - C 9 ( 48.26%) 0.6947* C 8 s( 36.49%)p 1.74( 63.47%)d 0.00( 0.03%) 0.0004 -0.6041 0.0040 -0.0006 0.6758 -0.0042 0.4216 0.0155 -0.0000 -0.0000 -0.0129 -0.0000 -0.0000 -0.0078 0.0105 ( 51.74%) -0.7193* C 9 s( 34.09%)p 1.93( 65.86%)d 0.00( 0.05%) -0.0001 -0.5838 0.0075 -0.0018 -0.7108 -0.0184 -0.3908 0.0168 -0.0000 -0.0000 -0.0162 -0.0000 -0.0000 -0.0080 0.0120 246. (0.02697) BD*( 1) C 8 - C 13 ( 50.23%) 0.7087* C 8 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) -0.0002 0.5882 -0.0059 0.0012 0.0217 0.0068 0.8081 0.0011 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0168 -0.0115 ( 49.77%) -0.7055* C 13 s( 35.82%)p 1.79( 64.14%)d 0.00( 0.04%) -0.0003 0.5985 -0.0051 0.0015 0.0322 0.0051 -0.8002 -0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0163 -0.0115 247. (0.41905) BD*( 2) C 8 - C 13 ( 50.08%) 0.7076* C 8 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 0.0098 0.0000 -0.0030 0.0143 0.0000 0.0000 ( 49.92%) -0.7066* C 13 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 0.0110 0.0000 -0.0026 -0.0136 0.0000 0.0000 248. (0.01234) BD*( 1) C 9 - C 10 ( 49.84%) 0.7060* C 9 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) 0.0001 -0.5902 0.0095 -0.0002 0.7022 0.0290 -0.3960 0.0216 -0.0000 -0.0000 0.0158 -0.0000 -0.0000 -0.0057 0.0111 ( 50.16%) -0.7082* C 10 s( 34.68%)p 1.88( 65.28%)d 0.00( 0.04%) 0.0000 -0.5889 0.0066 -0.0009 -0.6928 0.0038 0.4143 0.0346 -0.0000 -0.0000 0.0137 -0.0000 -0.0000 -0.0105 0.0116 249. (0.28892) BD*( 2) C 9 - C 10 ( 50.78%) 0.7126* C 9 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 -0.0064 0.0000 -0.0095 0.0188 0.0000 0.0000 ( 49.22%) -0.7016* C 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 0.9997 -0.0137 0.0000 0.0199 0.0007 0.0000 0.0000 250. (0.01189) BD*( 1) C 9 - H 27 ( 36.32%) 0.6027* C 9 s( 31.03%)p 2.22( 68.92%)d 0.00( 0.05%) -0.0003 0.5569 0.0125 -0.0015 -0.0006 -0.0002 -0.8301 0.0138 -0.0000 -0.0000 -0.0004 -0.0000 -0.0000 -0.0192 -0.0119 ( 63.68%) -0.7980* H 27 s(100.00%) 1.0000 0.0032 251. (0.01417) BD*( 1) C 10 - C 11 ( 49.99%) 0.7071* C 10 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) 0.0000 -0.5891 0.0078 -0.0004 0.0176 0.0317 -0.8068 -0.0159 -0.0000 -0.0000 -0.0016 -0.0000 -0.0000 0.0169 0.0112 ( 50.01%) -0.7071* C 11 s( 34.55%)p 1.89( 65.41%)d 0.00( 0.04%) 0.0000 -0.5877 0.0077 -0.0001 0.0192 0.0318 0.8078 0.0151 -0.0000 -0.0000 0.0016 -0.0000 -0.0000 0.0171 0.0112 252. (0.01032) BD*( 1) C 10 - H 26 ( 37.51%) 0.6124* C 10 s( 30.56%)p 2.27( 69.38%)d 0.00( 0.06%) -0.0003 0.5527 0.0114 -0.0010 -0.7199 0.0118 -0.4188 0.0061 -0.0000 -0.0000 0.0175 -0.0000 -0.0000 0.0101 -0.0124 ( 62.49%) -0.7905* H 26 s(100.00%) 1.0000 0.0014 253. (0.01494) BD*( 1) C 11 - C 12 ( 50.28%) 0.7091* C 11 s( 34.90%)p 1.86( 65.06%)d 0.00( 0.04%) -0.0000 0.5907 -0.0072 0.0008 0.6921 -0.0033 0.4129 0.0320 0.0000 0.0000 0.0135 0.0000 0.0000 0.0103 -0.0114 ( 49.72%) -0.7052* C 12 s( 34.25%)p 1.92( 65.72%)d 0.00( 0.04%) -0.0001 0.5851 -0.0096 0.0001 -0.7025 -0.0270 -0.4033 0.0160 0.0000 0.0000 0.0150 0.0000 0.0000 0.0056 -0.0106 254. (0.30131) BD*( 2) C 11 - C 12 ( 49.80%) 0.7057* C 11 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 0.0116 -0.0000 -0.0191 0.0008 -0.0000 -0.0000 ( 50.20%) -0.7085* C 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0049 -0.0000 0.0084 0.0167 -0.0000 -0.0000 255. (0.01073) BD*( 1) C 11 - H 25 ( 37.69%) 0.6140* C 11 s( 30.51%)p 2.28( 69.44%)d 0.00( 0.06%) -0.0003 0.5522 0.0117 -0.0007 -0.7204 0.0109 0.4185 -0.0075 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 0.0103 -0.0123 ( 62.31%) -0.7893* H 25 s(100.00%) 1.0000 0.0014 256. (0.02123) BD*( 1) C 12 - C 13 ( 51.20%) 0.7156* C 12 s( 33.16%)p 2.01( 66.79%)d 0.00( 0.04%) -0.0001 0.5758 -0.0078 0.0020 0.7106 0.0177 -0.4033 0.0046 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0080 -0.0123 ( 48.80%) -0.6985* C 13 s( 35.18%)p 1.84( 64.78%)d 0.00( 0.04%) -0.0002 0.5931 -0.0071 0.0008 -0.6890 0.0013 0.4159 0.0112 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0079 -0.0107 257. (0.03664) BD*( 1) C 12 - H 24 ( 36.87%) 0.6072* C 12 s( 32.54%)p 2.07( 67.41%)d 0.00( 0.05%) 0.0002 -0.5703 -0.0113 0.0016 -0.0044 0.0228 -0.8205 0.0180 -0.0000 -0.0000 0.0005 -0.0000 -0.0000 0.0179 0.0119 ( 63.13%) -0.7945* H 24 s(100.00%) -1.0000 0.0003 258. (0.06204) BD*( 1) C 13 - C 14 ( 46.81%) 0.6842* C 13 s( 28.97%)p 2.45( 70.98%)d 0.00( 0.05%) 0.0002 -0.5382 -0.0062 0.0024 -0.7235 0.0143 -0.4314 0.0049 -0.0000 -0.0000 -0.0170 -0.0000 -0.0000 -0.0087 0.0116 ( 53.19%) -0.7293* C 14 s( 40.36%)p 1.48( 59.56%)d 0.00( 0.08%) -0.0002 -0.6349 -0.0220 -0.0033 0.6685 -0.0057 0.3855 -0.0039 -0.0000 -0.0000 -0.0220 -0.0000 -0.0000 -0.0163 0.0070 259. (0.18067) BD*( 1) C 14 - O 15 ( 68.54%) 0.8279* C 14 s( 24.42%)p 3.09( 75.37%)d 0.01( 0.21%) -0.0002 0.4941 0.0029 -0.0039 -0.0309 0.0402 0.8665 0.0176 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0424 -0.0170 ( 31.46%) -0.5608* O 15 s( 24.20%)p 3.13( 75.73%)d 0.00( 0.07%) -0.0001 0.4919 -0.0039 0.0010 -0.0849 0.0101 -0.8660 0.0033 0.0000 0.0000 0.0151 0.0000 0.0000 -0.0170 -0.0149 260. (0.03653) BD*( 1) C 14 - O 23 ( 65.56%) 0.8097* C 14 s( 35.00%)p 1.85( 64.88%)d 0.00( 0.12%) -0.0001 0.5906 -0.0344 -0.0048 0.7401 0.0602 -0.3122 -0.0082 0.0000 0.0000 -0.0240 0.0000 0.0000 0.0228 -0.0105 ( 34.44%) -0.5869* O 23 s( 29.08%)p 2.43( 70.65%)d 0.01( 0.27%) -0.0001 0.5383 -0.0324 -0.0014 -0.6379 -0.0008 0.5474 0.0034 0.0000 0.0000 -0.0412 0.0000 0.0000 0.0210 -0.0233 261. (0.25195) BD*( 2) C 14 - O 23 ( 69.71%) 0.8349* C 14 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 0.9989 -0.0199 0.0000 0.0315 -0.0275 0.0000 0.0000 ( 30.29%) -0.5504* O 23 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 0.0163 0.0000 -0.0444 0.0159 0.0000 0.0000 262. (0.04903) BD*( 1) O 15 - C 16 ( 33.00%) 0.5745* O 15 s( 25.41%)p 2.93( 74.52%)d 0.00( 0.07%) 0.0001 -0.5040 0.0111 0.0002 0.7832 -0.0030 -0.3629 -0.0089 -0.0000 -0.0000 0.0084 -0.0000 -0.0000 -0.0195 0.0165 ( 67.00%) -0.8185* C 16 s( 19.04%)p 4.24( 80.75%)d 0.01( 0.21%) -0.0001 -0.4352 0.0312 0.0038 -0.7618 -0.0340 0.4754 -0.0054 0.0000 0.0000 0.0372 -0.0000 -0.0000 -0.0135 0.0236 263. (0.01618) BD*( 1) C 16 - C 17 ( 49.22%) 0.7016* C 16 s( 28.68%)p 2.49( 71.28%)d 0.00( 0.04%) -0.0000 -0.5349 0.0265 -0.0018 -0.2050 0.0033 -0.8190 0.0053 -0.0000 -0.0000 -0.0066 0.0000 0.0000 0.0167 0.0082 ( 50.78%) -0.7126* C 17 s( 26.54%)p 2.77( 73.42%)d 0.00( 0.04%) -0.0003 -0.5150 0.0144 -0.0006 0.1528 -0.0015 0.8430 0.0106 0.0000 -0.0000 -0.0063 0.0000 0.0000 0.0170 0.0106 264. (0.02118) BD*( 1) C 16 - H 21 ( 38.96%) 0.6242* C 16 s( 26.20%)p 2.81( 73.71%)d 0.00( 0.09%) -0.0001 -0.5115 -0.0191 -0.0001 0.4318 -0.0130 0.2250 -0.0206 0.7067 0.0078 -0.0097 -0.0217 -0.0104 -0.0058 -0.0132 ( 61.04%) -0.7813* H 21 s(100.00%) -1.0000 -0.0047 265. (0.02118) BD*( 1) C 16 - H 22 ( 38.96%) 0.6242* C 16 s( 26.20%)p 2.81( 73.71%)d 0.00( 0.09%) -0.0001 -0.5115 -0.0191 -0.0001 0.4318 -0.0130 0.2250 -0.0206 -0.7067 -0.0078 -0.0097 0.0217 0.0104 -0.0058 -0.0132 ( 61.04%) -0.7813* H 22 s(100.00%) -1.0000 -0.0047 266. (0.00469) BD*( 1) C 17 - H 18 ( 38.46%) 0.6201* C 17 s( 24.38%)p 3.10( 75.55%)d 0.00( 0.06%) 0.0001 -0.4938 -0.0037 0.0003 0.7510 -0.0090 -0.4373 -0.0136 0.0000 -0.0000 0.0179 0.0000 0.0000 -0.0129 0.0127 ( 61.54%) -0.7845* H 18 s(100.00%) -1.0000 -0.0002 267. (0.00658) BD*( 1) C 17 - H 19 ( 37.89%) 0.6156* C 17 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) -0.0000 -0.4954 -0.0036 0.0002 -0.4537 0.0005 -0.2199 -0.0115 -0.7068 0.0089 -0.0044 -0.0181 -0.0079 -0.0047 -0.0133 ( 62.11%) -0.7881* H 19 s(100.00%) -1.0000 -0.0013 268. (0.00658) BD*( 1) C 17 - H 20 ( 37.89%) 0.6156* C 17 s( 24.54%)p 3.07( 75.40%)d 0.00( 0.06%) -0.0000 -0.4954 -0.0036 0.0002 -0.4537 0.0005 -0.2199 -0.0115 0.7068 -0.0089 -0.0044 0.0181 0.0079 -0.0047 -0.0133 ( 62.11%) -0.7881* H 20 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 40.5 90.0 44.8 4.3 -- -- -- 2. BD ( 1) C 1 - O 6 90.0 150.0 90.0 152.2 2.2 90.0 319.8 10.2 3. BD ( 1) C 1 - H 29 35.3 275.3 35.5 272.6 1.6 -- -- -- 4. BD ( 1) C 1 - H 30 144.7 275.3 144.5 272.6 1.6 -- -- -- 6. BD ( 1) C 2 - H 4 144.7 95.3 143.9 92.9 1.6 -- -- -- 7. BD ( 1) C 2 - H 5 35.3 95.3 36.1 92.9 1.6 -- -- -- 8. BD ( 1) O 6 - C 7 90.0 210.0 90.0 216.8 6.8 90.0 27.3 2.7 9. BD ( 1) C 7 - C 8 90.0 150.0 90.0 147.1 2.9 -- -- -- 10. BD ( 1) C 7 - O 28 90.0 270.0 90.0 271.7 1.7 -- -- -- 11. BD ( 2) C 7 - O 28 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 8 - C 9 90.0 210.0 90.0 213.1 3.1 90.0 27.1 2.9 13. BD ( 1) C 8 - C 13 90.0 90.0 90.0 88.0 2.0 90.0 272.7 2.7 14. BD ( 2) C 8 - C 13 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 9 - C 10 90.0 150.0 90.0 152.9 2.9 90.0 326.9 3.1 16. BD ( 2) C 9 - C 10 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 10 - C 11 90.0 90.0 90.0 93.4 3.4 90.0 266.5 3.5 20. BD ( 1) C 11 - C 12 90.0 30.0 90.0 32.9 2.9 90.0 208.0 2.0 21. BD ( 2) C 11 - C 12 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 12 - C 13 90.0 330.0 90.0 331.3 1.3 90.0 148.2 1.8 24. BD ( 1) C 12 - H 24 90.0 90.0 90.0 91.3 1.3 -- -- -- 25. BD ( 1) C 13 - C 14 90.0 30.0 90.0 31.0 1.0 -- -- -- 26. BD ( 1) C 14 - O 15 90.0 90.0 -- -- -- 90.0 265.0 5.0 27. BD ( 1) C 14 - O 23 90.0 330.0 90.0 338.2 8.2 90.0 139.2 10.8 28. BD ( 2) C 14 - O 23 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 29. BD ( 1) O 15 - C 16 90.0 150.0 90.0 154.5 4.5 -- -- -- 30. BD ( 1) C 16 - C 17 90.0 79.5 90.0 76.1 3.4 -- -- -- 31. BD ( 1) C 16 - H 21 144.7 204.7 146.9 206.0 2.3 -- -- -- 32. BD ( 1) C 16 - H 22 35.3 204.7 33.1 206.0 2.3 -- -- -- 33. BD ( 1) C 17 - H 18 90.0 150.0 90.0 148.7 1.3 -- -- -- 34. BD ( 1) C 17 - H 19 35.3 24.7 36.1 27.0 1.6 -- -- -- 35. BD ( 1) C 17 - H 20 144.7 24.7 143.9 27.0 1.6 -- -- -- 52. LP ( 1) O 6 -- -- 90.0 88.1 -- -- -- -- 53. LP ( 2) O 6 -- -- 0.0 0.0 -- -- -- -- 54. LP ( 1) O 15 -- -- 90.0 28.7 -- -- -- -- 55. LP ( 2) O 15 -- -- 0.0 0.0 -- -- -- -- 56. LP ( 1) O 23 -- -- 90.0 1.4 -- -- -- -- 57. LP ( 2) O 23 -- -- 90.0 243.6 -- -- -- -- 58. LP ( 1) O 28 -- -- 90.0 274.1 -- -- -- -- 59. LP ( 2) O 28 -- -- 90.0 181.2 -- -- -- -- 241. BD*( 1) O 6 - C 7 90.0 210.0 90.0 216.8 6.8 90.0 27.3 2.7 244. BD*( 2) C 7 - O 28 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 247. BD*( 2) C 8 - C 13 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 249. BD*( 2) C 9 - C 10 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 254. BD*( 2) C 11 - C 12 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 259. BD*( 1) C 14 - O 15 90.0 90.0 -- -- -- 90.0 265.0 5.0 261. BD*( 2) C 14 - O 23 90.0 330.0 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 / 83. RY*( 1) O 6 0.58 2.14 0.032 1. BD ( 1) C 1 - C 2 /241. BD*( 1) O 6 - C 7 2.59 0.80 0.042 2. BD ( 1) C 1 - O 6 / 93. RY*( 1) C 7 0.81 1.53 0.031 2. BD ( 1) C 1 - O 6 /208. RY*( 1) O 23 1.33 2.42 0.051 2. BD ( 1) C 1 - O 6 /209. RY*( 2) O 23 0.55 1.96 0.029 2. BD ( 1) C 1 - O 6 /238. BD*( 1) C 2 - H 3 1.01 1.15 0.030 2. BD ( 1) C 1 - O 6 /242. BD*( 1) C 7 - C 8 2.20 1.05 0.043 3. BD ( 1) C 1 - H 29 / 71. RY*( 2) C 2 0.50 1.54 0.025 3. BD ( 1) C 1 - H 29 / 84. RY*( 2) O 6 0.70 1.64 0.030 3. BD ( 1) C 1 - H 29 /235. BD*( 1) C 1 - O 6 0.62 0.72 0.019 3. BD ( 1) C 1 - H 29 /239. BD*( 1) C 2 - H 4 2.62 0.97 0.045 4. BD ( 1) C 1 - H 30 / 71. RY*( 2) C 2 0.50 1.54 0.025 4. BD ( 1) C 1 - H 30 / 84. RY*( 2) O 6 0.70 1.64 0.030 4. BD ( 1) C 1 - H 30 /235. BD*( 1) C 1 - O 6 0.62 0.72 0.019 4. BD ( 1) C 1 - H 30 /240. BD*( 1) C 2 - H 5 2.62 0.97 0.045 5. BD ( 1) C 2 - H 3 /235. BD*( 1) C 1 - O 6 4.93 0.72 0.054 6. BD ( 1) C 2 - H 4 /236. BD*( 1) C 1 - H 29 2.32 0.96 0.042 7. BD ( 1) C 2 - H 5 /237. BD*( 1) C 1 - H 30 2.32 0.96 0.042 8. BD ( 1) O 6 - C 7 / 63. RY*( 4) C 1 0.52 1.49 0.025 8. BD ( 1) O 6 - C 7 /104. RY*( 2) C 8 0.53 1.85 0.028 8. BD ( 1) O 6 - C 7 /234. BD*( 1) C 1 - C 2 1.03 1.11 0.030 8. BD ( 1) O 6 - C 7 /241. BD*( 1) O 6 - C 7 0.51 0.93 0.020 8. BD ( 1) O 6 - C 7 /245. BD*( 1) C 8 - C 9 1.22 1.24 0.035 9. BD ( 1) C 7 - C 8 /113. RY*( 1) C 9 1.28 1.88 0.044 9. BD ( 1) C 7 - C 8 /153. RY*( 1) C 13 1.52 2.03 0.050 9. BD ( 1) C 7 - C 8 /222. RY*( 1) O 28 0.88 1.92 0.037 9. BD ( 1) C 7 - C 8 /235. BD*( 1) C 1 - O 6 1.80 0.89 0.036 9. BD ( 1) C 7 - C 8 /245. BD*( 1) C 8 - C 9 1.04 1.18 0.031 9. BD ( 1) C 7 - C 8 /246. BD*( 1) C 8 - C 13 1.57 1.19 0.039 9. BD ( 1) C 7 - C 8 /248. BD*( 1) C 9 - C 10 1.85 1.18 0.042 9. BD ( 1) C 7 - C 8 /256. BD*( 1) C 12 - C 13 2.85 1.19 0.052 10. BD ( 1) C 7 - O 28 / 93. RY*( 1) C 7 1.52 1.83 0.047 10. BD ( 1) C 7 - O 28 /104. RY*( 2) C 8 0.72 2.12 0.035 10. BD ( 1) C 7 - O 28 /242. BD*( 1) C 7 - C 8 0.50 1.35 0.023 10. BD ( 1) C 7 - O 28 /246. BD*( 1) C 8 - C 13 1.14 1.51 0.037 11. BD ( 2) C 7 - O 28 /247. BD*( 2) C 8 - C 13 4.67 0.36 0.041 12. BD ( 1) C 8 - C 9 / 93. RY*( 1) C 7 1.10 1.55 0.037 12. BD ( 1) C 8 - C 9 /123. RY*( 1) C 10 0.67 1.95 0.032 12. BD ( 1) C 8 - C 9 /124. RY*( 2) C 10 1.36 1.40 0.039 12. BD ( 1) C 8 - C 9 /153. RY*( 1) C 13 0.60 2.07 0.032 12. BD ( 1) C 8 - C 9 /154. RY*( 2) C 13 0.91 1.86 0.037 12. BD ( 1) C 8 - C 9 /241. BD*( 1) O 6 - C 7 2.43 0.92 0.043 12. BD ( 1) C 8 - C 9 /242. BD*( 1) C 7 - C 8 1.49 1.07 0.036 12. BD ( 1) C 8 - C 9 /246. BD*( 1) C 8 - C 13 3.63 1.24 0.060 12. BD ( 1) C 8 - C 9 /248. BD*( 1) C 9 - C 10 1.59 1.22 0.039 12. BD ( 1) C 8 - C 9 /250. BD*( 1) C 9 - H 27 1.01 1.17 0.031 12. BD ( 1) C 8 - C 9 /252. BD*( 1) C 10 - H 26 1.83 1.16 0.041 12. BD ( 1) C 8 - C 9 /258. BD*( 1) C 13 - C 14 3.00 1.07 0.051 13. BD ( 1) C 8 - C 13 /113. RY*( 1) C 9 0.73 1.94 0.034 13. BD ( 1) C 8 - C 13 /143. RY*( 1) C 12 0.72 1.97 0.034 13. BD ( 1) C 8 - C 13 /144. RY*( 2) C 12 0.67 1.68 0.030 13. BD ( 1) C 8 - C 13 /163. RY*( 1) C 14 1.04 1.54 0.036 13. BD ( 1) C 8 - C 13 /242. BD*( 1) C 7 - C 8 0.99 1.08 0.029 13. BD ( 1) C 8 - C 13 /243. BD*( 1) C 7 - O 28 1.13 1.21 0.033 13. BD ( 1) C 8 - C 13 /245. BD*( 1) C 8 - C 9 2.96 1.23 0.054 13. BD ( 1) C 8 - C 13 /250. BD*( 1) C 9 - H 27 1.69 1.18 0.040 13. BD ( 1) C 8 - C 13 /256. BD*( 1) C 12 - C 13 3.26 1.24 0.057 13. BD ( 1) C 8 - C 13 /257. BD*( 1) C 12 - H 24 1.82 1.20 0.042 13. BD ( 1) C 8 - C 13 /258. BD*( 1) C 13 - C 14 1.58 1.08 0.037 13. BD ( 1) C 8 - C 13 /259. BD*( 1) C 14 - O 15 1.80 0.93 0.038 14. BD ( 2) C 8 - C 13 / 97. RY*( 5) C 7 0.57 1.79 0.032 14. BD ( 2) C 8 - C 13 /115. RY*( 3) C 9 0.87 1.84 0.040 14. BD ( 2) C 8 - C 13 /145. RY*( 3) C 12 0.72 1.96 0.037 14. BD ( 2) C 8 - C 13 /168. RY*( 6) C 14 0.50 2.01 0.032 14. BD ( 2) C 8 - C 13 /244. BD*( 2) C 7 - O 28 16.71 0.26 0.061 14. BD ( 2) C 8 - C 13 /249. BD*( 2) C 9 - C 10 17.58 0.28 0.064 14. BD ( 2) C 8 - C 13 /254. BD*( 2) C 11 - C 12 17.98 0.27 0.064 14. BD ( 2) C 8 - C 13 /261. BD*( 2) C 14 - O 23 16.42 0.25 0.060 15. BD ( 1) C 9 - C 10 /103. RY*( 1) C 8 0.99 2.06 0.041 15. BD ( 1) C 9 - C 10 /104. RY*( 2) C 8 1.59 1.83 0.048 15. BD ( 1) C 9 - C 10 /133. RY*( 1) C 11 0.57 1.94 0.030 15. BD ( 1) C 9 - C 10 /134. RY*( 2) C 11 1.40 1.39 0.040 15. BD ( 1) C 9 - C 10 /242. BD*( 1) C 7 - C 8 3.43 1.06 0.054 15. BD ( 1) C 9 - C 10 /245. BD*( 1) C 8 - C 9 2.10 1.22 0.045 15. BD ( 1) C 9 - C 10 /250. BD*( 1) C 9 - H 27 0.94 1.16 0.030 15. BD ( 1) C 9 - C 10 /251. BD*( 1) C 10 - C 11 1.75 1.21 0.041 15. BD ( 1) C 9 - C 10 /252. BD*( 1) C 10 - H 26 0.83 1.15 0.028 15. BD ( 1) C 9 - C 10 /255. BD*( 1) C 11 - H 25 2.06 1.15 0.043 16. BD ( 2) C 9 - C 10 /108. RY*( 6) C 8 0.50 1.98 0.031 16. BD ( 2) C 9 - C 10 /136. RY*( 4) C 11 1.28 0.99 0.035 16. BD ( 2) C 9 - C 10 /247. BD*( 2) C 8 - C 13 20.27 0.26 0.066 16. BD ( 2) C 9 - C 10 /254. BD*( 2) C 11 - C 12 19.03 0.27 0.065 17. BD ( 1) C 9 - H 27 /103. RY*( 1) C 8 1.49 1.90 0.048 17. BD ( 1) C 9 - H 27 /123. RY*( 1) C 10 1.00 1.78 0.038 17. BD ( 1) C 9 - H 27 /245. BD*( 1) C 8 - C 9 0.85 1.05 0.027 17. BD ( 1) C 9 - H 27 /246. BD*( 1) C 8 - C 13 4.10 1.06 0.059 17. BD ( 1) C 9 - H 27 /248. BD*( 1) C 9 - C 10 0.61 1.05 0.023 17. BD ( 1) C 9 - H 27 /251. BD*( 1) C 10 - C 11 3.33 1.05 0.053 18. BD ( 1) C 10 - C 11 /114. RY*( 2) C 9 1.80 1.45 0.046 18. BD ( 1) C 10 - C 11 /143. RY*( 1) C 12 0.63 1.95 0.031 18. BD ( 1) C 10 - C 11 /144. RY*( 2) C 12 1.55 1.66 0.045 18. BD ( 1) C 10 - C 11 /248. BD*( 1) C 9 - C 10 1.71 1.22 0.041 18. BD ( 1) C 10 - C 11 /250. BD*( 1) C 9 - H 27 1.89 1.16 0.042 18. BD ( 1) C 10 - C 11 /252. BD*( 1) C 10 - H 26 0.90 1.15 0.029 18. BD ( 1) C 10 - C 11 /253. BD*( 1) C 11 - C 12 1.78 1.22 0.042 18. BD ( 1) C 10 - C 11 /255. BD*( 1) C 11 - H 25 0.88 1.15 0.028 18. BD ( 1) C 10 - C 11 /257. BD*( 1) C 12 - H 24 2.02 1.18 0.044 19. BD ( 1) C 10 - H 26 /113. RY*( 1) C 9 0.96 1.76 0.037 19. BD ( 1) C 10 - H 26 /133. RY*( 1) C 11 1.06 1.78 0.039 19. BD ( 1) C 10 - H 26 /245. BD*( 1) C 8 - C 9 3.42 1.06 0.054 19. BD ( 1) C 10 - H 26 /248. BD*( 1) C 9 - C 10 0.60 1.06 0.023 19. BD ( 1) C 10 - H 26 /251. BD*( 1) C 10 - C 11 0.53 1.06 0.021 19. BD ( 1) C 10 - H 26 /253. BD*( 1) C 11 - C 12 3.22 1.07 0.052 20. BD ( 1) C 11 - C 12 /123. RY*( 1) C 10 0.67 1.94 0.032 20. BD ( 1) C 11 - C 12 /124. RY*( 2) C 10 1.33 1.39 0.038 20. BD ( 1) C 11 - C 12 /153. RY*( 1) C 13 1.09 2.06 0.043 20. BD ( 1) C 11 - C 12 /154. RY*( 2) C 13 1.07 1.85 0.040 20. BD ( 1) C 11 - C 12 /251. BD*( 1) C 10 - C 11 1.80 1.21 0.042 20. BD ( 1) C 11 - C 12 /252. BD*( 1) C 10 - H 26 2.05 1.15 0.043 20. BD ( 1) C 11 - C 12 /255. BD*( 1) C 11 - H 25 0.85 1.15 0.028 20. BD ( 1) C 11 - C 12 /256. BD*( 1) C 12 - C 13 2.39 1.22 0.048 20. BD ( 1) C 11 - C 12 /257. BD*( 1) C 12 - H 24 1.36 1.18 0.036 20. BD ( 1) C 11 - C 12 /258. BD*( 1) C 13 - C 14 3.07 1.06 0.051 21. BD ( 2) C 11 - C 12 /126. RY*( 4) C 10 0.86 1.00 0.029 21. BD ( 2) C 11 - C 12 /158. RY*( 6) C 13 0.70 1.13 0.028 21. BD ( 2) C 11 - C 12 /247. BD*( 2) C 8 - C 13 20.19 0.27 0.066 21. BD ( 2) C 11 - C 12 /249. BD*( 2) C 9 - C 10 18.31 0.27 0.064 22. BD ( 1) C 11 - H 25 /123. RY*( 1) C 10 1.08 1.79 0.039 22. BD ( 1) C 11 - H 25 /143. RY*( 1) C 12 1.01 1.80 0.038 22. BD ( 1) C 11 - H 25 /248. BD*( 1) C 9 - C 10 3.19 1.06 0.052 22. BD ( 1) C 11 - H 25 /251. BD*( 1) C 10 - C 11 0.53 1.06 0.021 22. BD ( 1) C 11 - H 25 /253. BD*( 1) C 11 - C 12 0.68 1.07 0.024 22. BD ( 1) C 11 - H 25 /256. BD*( 1) C 12 - C 13 3.62 1.07 0.056 23. BD ( 1) C 12 - C 13 /103. RY*( 1) C 8 0.96 2.07 0.040 23. BD ( 1) C 12 - C 13 /104. RY*( 2) C 8 0.80 1.84 0.035 23. BD ( 1) C 12 - C 13 /133. RY*( 1) C 11 0.68 1.94 0.033 23. BD ( 1) C 12 - C 13 /134. RY*( 2) C 11 1.11 1.39 0.035 23. BD ( 1) C 12 - C 13 /164. RY*( 2) C 14 0.54 2.06 0.030 23. BD ( 1) C 12 - C 13 /242. BD*( 1) C 7 - C 8 2.86 1.07 0.050 23. BD ( 1) C 12 - C 13 /246. BD*( 1) C 8 - C 13 3.63 1.23 0.060 23. BD ( 1) C 12 - C 13 /253. BD*( 1) C 11 - C 12 2.06 1.23 0.045 23. BD ( 1) C 12 - C 13 /255. BD*( 1) C 11 - H 25 1.79 1.15 0.041 23. BD ( 1) C 12 - C 13 /257. BD*( 1) C 12 - H 24 1.72 1.18 0.040 23. BD ( 1) C 12 - C 13 /258. BD*( 1) C 13 - C 14 0.89 1.07 0.028 23. BD ( 1) C 12 - C 13 /260. BD*( 1) C 14 - O 23 1.60 1.21 0.039 24. BD ( 1) C 12 - H 24 /133. RY*( 1) C 11 1.55 1.79 0.047 24. BD ( 1) C 12 - H 24 /153. RY*( 1) C 13 1.65 1.92 0.050 24. BD ( 1) C 12 - H 24 /246. BD*( 1) C 8 - C 13 3.76 1.08 0.057 24. BD ( 1) C 12 - H 24 /251. BD*( 1) C 10 - C 11 3.09 1.07 0.051 24. BD ( 1) C 12 - H 24 /253. BD*( 1) C 11 - C 12 0.99 1.08 0.029 24. BD ( 1) C 12 - H 24 /256. BD*( 1) C 12 - C 13 1.58 1.07 0.037 24. BD ( 1) C 12 - H 24 /263. BD*( 1) C 16 - C 17 3.10 0.92 0.048 25. BD ( 1) C 13 - C 14 /103. RY*( 1) C 8 1.73 2.03 0.053 25. BD ( 1) C 13 - C 14 /143. RY*( 1) C 12 1.22 1.92 0.043 25. BD ( 1) C 13 - C 14 /176. RY*( 4) O 15 0.54 2.29 0.031 25. BD ( 1) C 13 - C 14 /209. RY*( 2) O 23 0.61 1.94 0.031 25. BD ( 1) C 13 - C 14 /210. RY*( 3) O 23 0.53 2.50 0.033 25. BD ( 1) C 13 - C 14 /245. BD*( 1) C 8 - C 9 2.55 1.18 0.049 25. BD ( 1) C 13 - C 14 /246. BD*( 1) C 8 - C 13 1.21 1.19 0.034 25. BD ( 1) C 13 - C 14 /253. BD*( 1) C 11 - C 12 2.36 1.19 0.047 25. BD ( 1) C 13 - C 14 /256. BD*( 1) C 12 - C 13 1.57 1.19 0.039 25. BD ( 1) C 13 - C 14 /259. BD*( 1) C 14 - O 15 0.86 0.88 0.026 26. BD ( 1) C 14 - O 15 /183. RY*( 1) C 16 1.41 1.61 0.043 26. BD ( 1) C 14 - O 15 /246. BD*( 1) C 8 - C 13 1.37 1.27 0.037 26. BD ( 1) C 14 - O 15 /260. BD*( 1) C 14 - O 23 1.15 1.25 0.034 26. BD ( 1) C 14 - O 15 /263. BD*( 1) C 16 - C 17 1.35 1.12 0.035 27. BD ( 1) C 14 - O 23 / 83. RY*( 1) O 6 0.82 2.50 0.040 27. BD ( 1) C 14 - O 23 /154. RY*( 2) C 13 0.57 2.09 0.031 27. BD ( 1) C 14 - O 23 /163. RY*( 1) C 14 0.85 1.76 0.035 27. BD ( 1) C 14 - O 23 /256. BD*( 1) C 12 - C 13 0.97 1.46 0.034 27. BD ( 1) C 14 - O 23 /262. BD*( 1) O 15 - C 16 1.15 1.15 0.033 28. BD ( 2) C 14 - O 23 /247. BD*( 2) C 8 - C 13 4.14 0.36 0.039 29. BD ( 1) O 15 - C 16 /167. RY*( 5) C 14 0.55 2.62 0.034 29. BD ( 1) O 15 - C 16 /260. BD*( 1) C 14 - O 23 2.02 1.25 0.045 29. BD ( 1) O 15 - C 16 /266. BD*( 1) C 17 - H 18 1.05 1.19 0.032 30. BD ( 1) C 16 - C 17 /174. RY*( 2) O 15 0.89 1.89 0.037 30. BD ( 1) C 16 - C 17 /259. BD*( 1) C 14 - O 15 1.83 0.82 0.036 30. BD ( 1) C 16 - C 17 /264. BD*( 1) C 16 - H 21 0.58 1.03 0.022 30. BD ( 1) C 16 - C 17 /265. BD*( 1) C 16 - H 22 0.58 1.03 0.022 30. BD ( 1) C 16 - C 17 /267. BD*( 1) C 17 - H 19 0.52 1.06 0.021 30. BD ( 1) C 16 - C 17 /268. BD*( 1) C 17 - H 20 0.52 1.06 0.021 31. BD ( 1) C 16 - H 21 /175. RY*( 3) O 15 0.61 1.63 0.028 31. BD ( 1) C 16 - H 21 /194. RY*( 2) C 17 0.59 1.43 0.026 31. BD ( 1) C 16 - H 21 /218. RY*( 1) H 24 1.09 1.30 0.034 31. BD ( 1) C 16 - H 21 /257. BD*( 1) C 12 - H 24 9.28 1.02 0.087 31. BD ( 1) C 16 - H 21 /262. BD*( 1) O 15 - C 16 0.57 0.75 0.018 31. BD ( 1) C 16 - H 21 /267. BD*( 1) C 17 - H 19 2.29 0.99 0.043 32. BD ( 1) C 16 - H 22 /175. RY*( 3) O 15 0.61 1.63 0.028 32. BD ( 1) C 16 - H 22 /194. RY*( 2) C 17 0.59 1.43 0.026 32. BD ( 1) C 16 - H 22 /218. RY*( 1) H 24 1.09 1.30 0.034 32. BD ( 1) C 16 - H 22 /257. BD*( 1) C 12 - H 24 9.28 1.02 0.087 32. BD ( 1) C 16 - H 22 /262. BD*( 1) O 15 - C 16 0.57 0.75 0.018 32. BD ( 1) C 16 - H 22 /268. BD*( 1) C 17 - H 20 2.29 0.99 0.043 33. BD ( 1) C 17 - H 18 /262. BD*( 1) O 15 - C 16 4.84 0.72 0.053 34. BD ( 1) C 17 - H 19 /264. BD*( 1) C 16 - H 21 2.34 0.93 0.042 35. BD ( 1) C 17 - H 20 /265. BD*( 1) C 16 - H 22 2.34 0.93 0.042 36. CR ( 1) C 1 / 72. RY*( 3) C 2 1.05 11.00 0.096 36. CR ( 1) C 1 /235. BD*( 1) C 1 - O 6 1.57 10.33 0.116 36. CR ( 1) C 1 /241. BD*( 1) O 6 - C 7 0.61 10.32 0.073 37. CR ( 1) C 2 / 60. RY*( 1) C 1 1.07 10.80 0.096 38. CR ( 1) O 6 / 63. RY*( 4) C 1 0.90 19.74 0.119 38. CR ( 1) O 6 / 93. RY*( 1) C 7 0.63 19.82 0.100 38. CR ( 1) O 6 / 94. RY*( 2) C 7 0.88 20.28 0.120 38. CR ( 1) O 6 /260. BD*( 1) C 14 - O 23 0.80 19.48 0.113 39. CR ( 1) C 7 /103. RY*( 1) C 8 1.08 11.59 0.100 39. CR ( 1) C 7 /235. BD*( 1) C 1 - O 6 0.54 10.46 0.069 39. CR ( 1) C 7 /241. BD*( 1) O 6 - C 7 1.47 10.44 0.115 39. CR ( 1) C 7 /246. BD*( 1) C 8 - C 13 0.57 10.76 0.070 40. CR ( 1) C 8 / 94. RY*( 2) C 7 0.96 11.41 0.094 40. CR ( 1) C 8 /114. RY*( 2) C 9 1.62 10.85 0.118 40. CR ( 1) C 8 /154. RY*( 2) C 13 1.17 11.25 0.103 40. CR ( 1) C 8 /241. BD*( 1) O 6 - C 7 0.64 10.31 0.075 40. CR ( 1) C 8 /246. BD*( 1) C 8 - C 13 0.52 10.63 0.067 40. CR ( 1) C 8 /248. BD*( 1) C 9 - C 10 0.55 10.62 0.069 40. CR ( 1) C 8 /250. BD*( 1) C 9 - H 27 0.55 10.57 0.068 40. CR ( 1) C 8 /256. BD*( 1) C 12 - C 13 0.78 10.62 0.082 40. CR ( 1) C 8 /258. BD*( 1) C 13 - C 14 0.86 10.47 0.086 41. CR ( 1) C 9 /103. RY*( 1) C 8 0.61 11.45 0.075 41. CR ( 1) C 9 /104. RY*( 2) C 8 1.24 11.22 0.105 41. CR ( 1) C 9 /124. RY*( 2) C 10 1.52 10.77 0.114 41. CR ( 1) C 9 /221. RY*( 1) H 27 0.55 10.66 0.068 41. CR ( 1) C 9 /242. BD*( 1) C 7 - C 8 0.89 10.45 0.087 41. CR ( 1) C 9 /246. BD*( 1) C 8 - C 13 0.92 10.61 0.089 41. CR ( 1) C 9 /251. BD*( 1) C 10 - C 11 0.64 10.60 0.074 41. CR ( 1) C 9 /252. BD*( 1) C 10 - H 26 0.56 10.54 0.068 42. CR ( 1) C 10 /113. RY*( 1) C 9 0.60 11.31 0.073 42. CR ( 1) C 10 /114. RY*( 2) C 9 1.06 10.84 0.096 42. CR ( 1) C 10 /134. RY*( 2) C 11 1.39 10.78 0.109 42. CR ( 1) C 10 /245. BD*( 1) C 8 - C 9 0.70 10.61 0.077 42. CR ( 1) C 10 /250. BD*( 1) C 9 - H 27 0.54 10.55 0.068 42. CR ( 1) C 10 /253. BD*( 1) C 11 - C 12 0.62 10.61 0.073 42. CR ( 1) C 10 /255. BD*( 1) C 11 - H 25 0.59 10.54 0.071 43. CR ( 1) C 11 /124. RY*( 2) C 10 1.52 10.78 0.114 43. CR ( 1) C 11 /144. RY*( 2) C 12 0.95 11.05 0.092 43. CR ( 1) C 11 /147. RY*( 5) C 12 0.66 11.14 0.076 43. CR ( 1) C 11 /248. BD*( 1) C 9 - C 10 0.62 10.60 0.072 43. CR ( 1) C 11 /252. BD*( 1) C 10 - H 26 0.58 10.54 0.070 43. CR ( 1) C 11 /256. BD*( 1) C 12 - C 13 0.76 10.61 0.081 43. CR ( 1) C 11 /257. BD*( 1) C 12 - H 24 0.62 10.57 0.073 44. CR ( 1) C 12 /134. RY*( 2) C 11 1.55 10.76 0.115 44. CR ( 1) C 12 /154. RY*( 2) C 13 1.76 11.22 0.126 44. CR ( 1) C 12 /218. RY*( 1) H 24 0.92 10.83 0.089 44. CR ( 1) C 12 /246. BD*( 1) C 8 - C 13 0.91 10.60 0.088 44. CR ( 1) C 12 /251. BD*( 1) C 10 - C 11 0.63 10.58 0.073 44. CR ( 1) C 12 /255. BD*( 1) C 11 - H 25 0.55 10.52 0.068 44. CR ( 1) C 12 /258. BD*( 1) C 13 - C 14 0.71 10.43 0.078 45. CR ( 1) C 13 /104. RY*( 2) C 8 1.88 11.23 0.130 45. CR ( 1) C 13 /144. RY*( 2) C 12 1.71 11.06 0.123 45. CR ( 1) C 13 /163. RY*( 1) C 14 0.80 10.92 0.084 45. CR ( 1) C 13 /164. RY*( 2) C 14 0.55 11.45 0.071 45. CR ( 1) C 13 /242. BD*( 1) C 7 - C 8 0.69 10.46 0.077 45. CR ( 1) C 13 /245. BD*( 1) C 8 - C 9 0.75 10.62 0.080 45. CR ( 1) C 13 /253. BD*( 1) C 11 - C 12 0.62 10.62 0.073 45. CR ( 1) C 13 /257. BD*( 1) C 12 - H 24 0.65 10.58 0.075 45. CR ( 1) C 13 /260. BD*( 1) C 14 - O 23 0.52 10.60 0.067 46. CR ( 1) C 14 /153. RY*( 1) C 13 1.12 11.59 0.102 46. CR ( 1) C 14 /256. BD*( 1) C 12 - C 13 0.57 10.74 0.070 46. CR ( 1) C 14 /259. BD*( 1) C 14 - O 15 1.39 10.43 0.113 46. CR ( 1) C 14 /262. BD*( 1) O 15 - C 16 0.57 10.43 0.070 47. CR ( 1) O 15 /164. RY*( 2) C 14 1.40 20.34 0.151 47. CR ( 1) O 15 /184. RY*( 2) C 16 0.52 20.38 0.092 48. CR ( 1) C 16 /195. RY*( 3) C 17 1.19 10.85 0.102 48. CR ( 1) C 16 /262. BD*( 1) O 15 - C 16 1.66 10.34 0.119 49. CR ( 1) C 17 /183. RY*( 1) C 16 0.65 10.92 0.075 50. CR ( 1) O 23 /163. RY*( 1) C 14 4.29 19.72 0.261 50. CR ( 1) O 23 /235. BD*( 1) C 1 - O 6 0.83 19.12 0.115 50. CR ( 1) O 23 /259. BD*( 1) C 14 - O 15 0.92 19.11 0.124 51. CR ( 1) O 28 / 93. RY*( 1) C 7 5.39 19.74 0.292 51. CR ( 1) O 28 /242. BD*( 1) C 7 - C 8 0.57 19.26 0.095 52. LP ( 1) O 6 / 63. RY*( 4) C 1 0.58 1.43 0.026 52. LP ( 1) O 6 / 93. RY*( 1) C 7 1.31 1.51 0.040 52. LP ( 1) O 6 / 94. RY*( 2) C 7 0.56 1.96 0.030 52. LP ( 1) O 6 / 95. RY*( 3) C 7 0.74 2.76 0.041 52. LP ( 1) O 6 /208. RY*( 1) O 23 4.21 2.40 0.091 52. LP ( 1) O 6 /234. BD*( 1) C 1 - C 2 0.82 1.05 0.027 52. LP ( 1) O 6 /235. BD*( 1) C 1 - O 6 3.35 0.89 0.049 52. LP ( 1) O 6 /236. BD*( 1) C 1 - H 29 0.61 1.14 0.024 52. LP ( 1) O 6 /237. BD*( 1) C 1 - H 30 0.61 1.14 0.024 52. LP ( 1) O 6 /241. BD*( 1) O 6 - C 7 0.97 0.87 0.026 52. LP ( 1) O 6 /243. BD*( 1) C 7 - O 28 3.56 1.15 0.058 52. LP ( 1) O 6 /260. BD*( 1) C 14 - O 23 11.68 1.16 0.105 53. LP ( 2) O 6 / 64. RY*( 5) C 1 0.76 2.09 0.038 53. LP ( 2) O 6 / 96. RY*( 4) C 7 0.89 2.40 0.044 53. LP ( 2) O 6 /236. BD*( 1) C 1 - H 29 3.14 0.77 0.046 53. LP ( 2) O 6 /237. BD*( 1) C 1 - H 30 3.14 0.77 0.046 53. LP ( 2) O 6 /244. BD*( 2) C 7 - O 28 31.92 0.28 0.085 53. LP ( 2) O 6 /261. BD*( 2) C 14 - O 23 5.21 0.28 0.034 54. LP ( 1) O 15 /164. RY*( 2) C 14 1.67 1.96 0.051 54. LP ( 1) O 15 /183. RY*( 1) C 16 0.58 1.47 0.026 54. LP ( 1) O 15 /184. RY*( 2) C 16 1.19 2.00 0.044 54. LP ( 1) O 15 /258. BD*( 1) C 13 - C 14 4.65 0.97 0.060 54. LP ( 1) O 15 /260. BD*( 1) C 14 - O 23 1.15 1.11 0.032 54. LP ( 1) O 15 /263. BD*( 1) C 16 - C 17 0.85 0.98 0.026 54. LP ( 1) O 15 /264. BD*( 1) C 16 - H 21 0.79 1.03 0.026 54. LP ( 1) O 15 /265. BD*( 1) C 16 - H 22 0.79 1.03 0.026 55. LP ( 2) O 15 /166. RY*( 4) C 14 0.98 2.31 0.044 55. LP ( 2) O 15 /171. RY*( 9) C 14 0.53 1.17 0.023 55. LP ( 2) O 15 /185. RY*( 3) C 16 0.79 1.55 0.033 55. LP ( 2) O 15 /261. BD*( 2) C 14 - O 23 31.57 0.28 0.085 55. LP ( 2) O 15 /264. BD*( 1) C 16 - H 21 4.04 0.72 0.050 55. LP ( 2) O 15 /265. BD*( 1) C 16 - H 22 4.04 0.72 0.050 56. LP ( 1) O 23 /163. RY*( 1) C 14 11.41 1.48 0.117 56. LP ( 1) O 23 /235. BD*( 1) C 1 - O 6 4.29 0.89 0.056 56. LP ( 1) O 23 /241. BD*( 1) O 6 - C 7 5.05 0.87 0.061 56. LP ( 1) O 23 /258. BD*( 1) C 13 - C 14 4.22 1.02 0.059 57. LP ( 2) O 23 / 83. RY*( 1) O 6 5.01 1.89 0.093 57. LP ( 2) O 23 /164. RY*( 2) C 14 1.48 1.68 0.048 57. LP ( 2) O 23 /165. RY*( 3) C 14 1.50 2.42 0.058 57. LP ( 2) O 23 /235. BD*( 1) C 1 - O 6 16.70 0.56 0.090 57. LP ( 2) O 23 /241. BD*( 1) O 6 - C 7 2.82 0.54 0.036 57. LP ( 2) O 23 /258. BD*( 1) C 13 - C 14 8.24 0.69 0.071 57. LP ( 2) O 23 /259. BD*( 1) C 14 - O 15 34.74 0.54 0.125 57. LP ( 2) O 23 /260. BD*( 1) C 14 - O 23 2.77 0.83 0.045 58. LP ( 1) O 28 / 93. RY*( 1) C 7 14.12 1.55 0.132 58. LP ( 1) O 28 /241. BD*( 1) O 6 - C 7 0.56 0.92 0.021 58. LP ( 1) O 28 /242. BD*( 1) C 7 - C 8 2.42 1.07 0.046 59. LP ( 2) O 28 / 94. RY*( 2) C 7 0.99 1.55 0.036 59. LP ( 2) O 28 / 95. RY*( 3) C 7 1.86 2.35 0.061 59. LP ( 2) O 28 /241. BD*( 1) O 6 - C 7 32.63 0.46 0.110 59. LP ( 2) O 28 /242. BD*( 1) C 7 - C 8 14.10 0.61 0.085 241. BD*( 1) O 6 - C 7 / 87. RY*( 5) O 6 0.96 2.08 0.155 241. BD*( 1) O 6 - C 7 / 94. RY*( 2) C 7 1.39 1.09 0.132 241. BD*( 1) O 6 - C 7 /235. BD*( 1) C 1 - O 6 25.94 0.02 0.058 241. BD*( 1) O 6 - C 7 /242. BD*( 1) C 7 - C 8 2.19 0.15 0.053 241. BD*( 1) O 6 - C 7 /245. BD*( 1) C 8 - C 9 0.75 0.31 0.050 241. BD*( 1) O 6 - C 7 /246. BD*( 1) C 8 - C 13 0.70 0.32 0.047 244. BD*( 2) C 7 - O 28 / 96. RY*( 4) C 7 1.08 2.12 0.123 244. BD*( 2) C 7 - O 28 /223. RY*( 2) O 28 0.81 1.03 0.074 244. BD*( 2) C 7 - O 28 /247. BD*( 2) C 8 - C 13 129.23 0.01 0.067 247. BD*( 2) C 8 - C 13 /106. RY*( 4) C 8 1.01 1.55 0.077 247. BD*( 2) C 8 - C 13 /156. RY*( 4) C 13 0.73 1.75 0.069 249. BD*( 2) C 9 - C 10 /116. RY*( 4) C 9 1.63 1.02 0.096 249. BD*( 2) C 9 - C 10 /126. RY*( 4) C 10 1.80 0.73 0.085 254. BD*( 2) C 11 - C 12 /136. RY*( 4) C 11 1.46 0.72 0.074 254. BD*( 2) C 11 - C 12 /146. RY*( 4) C 12 1.69 0.97 0.093 259. BD*( 1) C 14 - O 15 /164. RY*( 2) C 14 1.87 1.14 0.134 259. BD*( 1) C 14 - O 15 /165. RY*( 3) C 14 0.79 1.88 0.114 259. BD*( 1) C 14 - O 15 /169. RY*( 7) C 14 0.54 1.74 0.091 259. BD*( 1) C 14 - O 15 /173. RY*( 1) O 15 1.44 1.62 0.142 259. BD*( 1) C 14 - O 15 /178. RY*( 6) O 15 0.52 2.33 0.104 259. BD*( 1) C 14 - O 15 /246. BD*( 1) C 8 - C 13 1.37 0.31 0.057 259. BD*( 1) C 14 - O 15 /256. BD*( 1) C 12 - C 13 0.94 0.31 0.048 259. BD*( 1) C 14 - O 15 /258. BD*( 1) C 13 - C 14 2.39 0.15 0.048 259. BD*( 1) C 14 - O 15 /260. BD*( 1) C 14 - O 23 1.14 0.29 0.049 261. BD*( 2) C 14 - O 23 /166. RY*( 4) C 14 1.27 2.03 0.127 261. BD*( 2) C 14 - O 23 /211. RY*( 4) O 23 0.58 1.09 0.063 261. BD*( 2) C 14 - O 23 /247. BD*( 2) C 8 - C 13 117.21 0.02 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C12H14O4) 1. BD ( 1) C 1 - C 2 1.98914 -0.58181 241(v),83(v) 2. BD ( 1) C 1 - O 6 1.98296 -0.67980 242(v),208(r),238(v),93(v) 209(r) 3. BD ( 1) C 1 - H 29 1.98664 -0.49401 239(v),84(v),235(g),71(v) 4. BD ( 1) C 1 - H 30 1.98664 -0.49401 240(v),84(v),235(g),71(v) 5. BD ( 1) C 2 - H 3 1.98172 -0.49113 235(v) 6. BD ( 1) C 2 - H 4 1.99062 -0.48347 236(v) 7. BD ( 1) C 2 - H 5 1.99062 -0.48347 237(v) 8. BD ( 1) O 6 - C 7 1.98632 -0.71853 245(v),234(v),241(g),104(v) 63(v) 9. BD ( 1) C 7 - C 8 1.97887 -0.66311 256(v),248(v),235(v),246(g) 153(v),113(v),245(g),222(v) 10. BD ( 1) C 7 - O 28 1.99609 -0.98271 93(g),246(v),104(v),242(g) 11. BD ( 2) C 7 - O 28 1.98059 -0.35304 247(v),244(g) 12. BD ( 1) C 8 - C 9 1.97492 -0.70563 246(g),258(v),241(v),252(v) 248(g),242(g),124(v),93(v) 250(g),154(v),123(v),153(v) 13. BD ( 1) C 8 - C 13 1.97431 -0.71542 256(g),245(g),259(v),257(v) 250(v),258(g),243(v),163(v) 242(g),113(v),143(v),144(v) 14. BD ( 2) C 8 - C 13 1.62120 -0.27011 254(v),249(v),244(v),261(v) 115(v),145(v),97(v),168(v) 15. BD ( 1) C 9 - C 10 1.98138 -0.69765 242(v),245(g),255(v),251(g) 104(v),134(v),103(v),250(g) 252(g),133(v) 16. BD ( 2) C 9 - C 10 1.62800 -0.26254 247(v),254(v),136(v),108(v) 17. BD ( 1) C 9 - H 27 1.98182 -0.53467 246(v),251(v),103(v),123(v) 245(g),248(g) 18. BD ( 1) C 10 - C 11 1.98483 -0.69839 257(v),250(v),114(v),253(g) 248(g),144(v),252(g),255(g) 143(v) 19. BD ( 1) C 10 - H 26 1.98435 -0.54393 245(v),253(v),133(v),113(v) 248(g),251(g) 20. BD ( 1) C 11 - C 12 1.98120 -0.69558 258(v),256(g),252(v),251(g) 257(g),124(v),153(v),154(v) 255(g),123(v) 21. BD ( 2) C 11 - C 12 1.63307 -0.26377 247(v),249(v),126(v),158(v) 22. BD ( 1) C 11 - H 25 1.98474 -0.54454 256(v),248(v),123(v),143(v) 253(g),251(g) 23. BD ( 1) C 12 - C 13 1.97670 -0.70345 246(g),242(v),253(g),255(v) 257(g),260(v),134(v),103(v) 258(g),104(v),133(v),164(v) 24. BD ( 1) C 12 - H 24 1.97308 -0.55075 246(v),263(r),251(v),153(v) 256(g),133(v),253(g) 25. BD ( 1) C 13 - C 14 1.98106 -0.66389 245(v),253(v),103(v),256(g) 143(v),246(g),259(g),209(v) 176(v),210(v) 26. BD ( 1) C 14 - O 15 1.98596 -0.74519 183(v),246(v),263(v),260(g) 27. BD ( 1) C 14 - O 23 1.98858 -0.93963 262(v),256(v),163(g),83(r) 154(v) 28. BD ( 2) C 14 - O 23 1.97129 -0.36112 247(v) 29. BD ( 1) O 15 - C 16 1.98991 -0.74578 260(v),266(v),167(v) 30. BD ( 1) C 16 - C 17 1.98973 -0.60709 259(v),174(v),264(g),265(g) 267(g),268(g) 31. BD ( 1) C 16 - H 21 1.97316 -0.53567 257(r),267(v),218(r),175(v) 194(v),262(g) 32. BD ( 1) C 16 - H 22 1.97316 -0.53567 257(r),268(v),218(r),175(v) 194(v),262(g) 33. BD ( 1) C 17 - H 18 1.98214 -0.51040 262(v) 34. BD ( 1) C 17 - H 19 1.98974 -0.50386 264(v) 35. BD ( 1) C 17 - H 20 1.98974 -0.50386 265(v) 36. CR ( 1) C 1 1.99927 -10.10313 235(g),72(v),241(v) 37. CR ( 1) C 2 1.99945 -10.04104 60(v) 38. CR ( 1) O 6 1.99980 -18.97351 63(v),94(v),260(r),93(v) 39. CR ( 1) C 7 1.99934 -10.22757 241(g),103(v),246(v),235(v) 40. CR ( 1) C 8 1.99884 -10.10104 114(v),154(v),94(v),258(v) 256(v),241(v),250(v),248(v) 246(g) 41. CR ( 1) C 9 1.99909 -10.08433 124(v),104(v),246(v),242(v) 251(v),103(v),252(v),221(v) 42. CR ( 1) C 10 1.99916 -10.08801 134(v),114(v),245(v),253(v) 113(v),255(v),250(v) 43. CR ( 1) C 11 1.99915 -10.08571 124(v),144(v),256(v),147(v) 257(v),248(v),252(v) 44. CR ( 1) C 12 1.99911 -10.06782 154(v),134(v),246(v),218(v) 258(v),251(v),255(v) 45. CR ( 1) C 13 1.99886 -10.09749 104(v),144(v),163(v),245(v) 242(v),257(v),253(v),164(v) 260(v) 46. CR ( 1) C 14 1.99932 -10.21993 259(g),153(v),262(v),256(v) 47. CR ( 1) O 15 1.99981 -18.98814 164(v),184(v) 48. CR ( 1) C 16 1.99922 -10.13455 262(g),195(v),259(v) 49. CR ( 1) C 17 1.99944 -10.05932 183(v) 50. CR ( 1) O 23 1.99980 -18.89144 163(v),259(v),235(r) 51. CR ( 1) O 28 1.99981 -18.89062 93(v),242(v) 52. LP ( 1) O 6 1.91804 -0.65738 260(r),208(r),243(v),235(g) 93(v),241(g),234(v),95(v) 236(v),237(v),63(v),94(v) 53. LP ( 2) O 6 1.79397 -0.29321 244(v),261(r),236(v),237(v) 96(v),64(v) 54. LP ( 1) O 15 1.96861 -0.60550 258(v),164(v),184(v),260(v) 263(v),264(v),265(v),183(v) 55. LP ( 2) O 15 1.82533 -0.29146 261(v),264(v),265(v),166(v) 185(v),171(v) 56. LP ( 1) O 23 1.96347 -0.65872 163(v),241(r),235(r),258(v) 57. LP ( 2) O 23 1.73780 -0.32511 259(v),235(r),258(v),83(r) 260(g),241(r),165(v),164(v) 58. LP ( 1) O 28 1.97904 -0.70543 93(v),242(v),241(v) 59. LP ( 2) O 28 1.85161 -0.24958 241(v),242(v),95(v),94(v) 60. RY*( 1) C 1 0.00300 0.75442 61. RY*( 2) C 1 0.00148 1.29491 62. RY*( 3) C 1 0.00140 1.68171 63. RY*( 4) C 1 0.00126 0.76969 64. RY*( 5) C 1 0.00076 1.79942 65. RY*( 6) C 1 0.00045 2.18985 66. RY*( 7) C 1 0.00008 1.97087 67. RY*( 8) C 1 0.00002 1.68853 68. RY*( 9) C 1 0.00001 3.91970 69. RY*( 10) C 1 0.00001 2.14448 70. RY*( 1) C 2 0.00144 0.84855 71. RY*( 2) C 2 0.00114 1.04259 72. RY*( 3) C 2 0.00039 0.90001 73. RY*( 4) C 2 0.00017 1.18986 74. RY*( 5) C 2 0.00004 1.97603 75. RY*( 6) C 2 0.00001 1.99528 76. RY*( 7) C 2 0.00002 1.78647 77. RY*( 8) C 2 0.00000 4.08752 78. RY*( 9) C 2 0.00000 1.82343 79. RY*( 10) C 2 0.00000 2.03572 80. RY*( 1) H 3 0.00072 0.65352 81. RY*( 1) H 4 0.00142 0.67032 82. RY*( 1) H 5 0.00142 0.67032 83. RY*( 1) O 6 0.01160 1.56246 84. RY*( 2) O 6 0.00208 1.14104 85. RY*( 3) O 6 0.00164 1.73868 86. RY*( 4) O 6 0.00067 2.24178 87. RY*( 5) O 6 0.00038 2.29320 88. RY*( 6) O 6 0.00025 1.99686 89. RY*( 7) O 6 0.00013 2.32818 90. RY*( 8) O 6 0.00008 1.94802 91. RY*( 9) O 6 0.00004 2.59851 92. RY*( 10) O 6 0.00001 3.75797 93. RY*( 1) C 7 0.01722 0.84778 94. RY*( 2) C 7 0.00558 1.30524 95. RY*( 3) C 7 0.00284 2.10128 96. RY*( 4) C 7 0.00223 2.11140 97. RY*( 5) C 7 0.00084 1.52056 98. RY*( 6) C 7 0.00077 1.87797 99. RY*( 7) C 7 0.00038 2.54661 100. RY*( 8) C 7 0.00016 2.90724 101. RY*( 9) C 7 0.00015 1.00405 102. RY*( 10) C 7 0.00002 2.45440 103. RY*( 1) C 8 0.00615 1.36654 104. RY*( 2) C 8 0.00435 1.13577 105. RY*( 3) C 8 0.00086 1.18667 106. RY*( 4) C 8 0.00082 1.55369 107. RY*( 5) C 8 0.00036 1.15677 108. RY*( 6) C 8 0.00027 1.71314 109. RY*( 7) C 8 0.00018 2.28220 110. RY*( 8) C 8 0.00010 2.35281 111. RY*( 9) C 8 0.00006 3.67257 112. RY*( 10) C 8 0.00001 2.83953 113. RY*( 1) C 9 0.00495 1.22014 114. RY*( 2) C 9 0.00334 0.74803 115. RY*( 3) C 9 0.00061 1.56501 116. RY*( 4) C 9 0.00035 1.02444 117. RY*( 5) C 9 0.00034 1.11547 118. RY*( 6) C 9 0.00009 2.33966 119. RY*( 7) C 9 0.00004 3.47310 120. RY*( 8) C 9 0.00004 2.19310 121. RY*( 9) C 9 0.00001 1.70031 122. RY*( 10) C 9 0.00001 2.95183 123. RY*( 1) C 10 0.00453 1.24046 124. RY*( 2) C 10 0.00262 0.68947 125. RY*( 3) C 10 0.00056 1.88411 126. RY*( 4) C 10 0.00028 0.73125 127. RY*( 5) C 10 0.00022 1.06834 128. RY*( 6) C 10 0.00010 2.31648 129. RY*( 7) C 10 0.00004 3.44200 130. RY*( 8) C 10 0.00001 2.10057 131. RY*( 9) C 10 0.00000 1.64623 132. RY*( 10) C 10 0.00001 2.95554 133. RY*( 1) C 11 0.00511 1.23940 134. RY*( 2) C 11 0.00255 0.68986 135. RY*( 3) C 11 0.00054 1.87906 136. RY*( 4) C 11 0.00032 0.72393 137. RY*( 5) C 11 0.00021 1.20416 138. RY*( 6) C 11 0.00009 2.29288 139. RY*( 7) C 11 0.00004 3.17562 140. RY*( 8) C 11 0.00001 3.17251 141. RY*( 9) C 11 0.00001 2.08738 142. RY*( 10) C 11 0.00000 1.66816 143. RY*( 1) C 12 0.00474 1.25508 144. RY*( 2) C 12 0.00260 0.96208 145. RY*( 3) C 12 0.00058 1.69429 146. RY*( 4) C 12 0.00045 0.97620 147. RY*( 5) C 12 0.00041 1.05369 148. RY*( 6) C 12 0.00010 2.37567 149. RY*( 7) C 12 0.00004 3.61626 150. RY*( 8) C 12 0.00004 1.66419 151. RY*( 9) C 12 0.00004 2.26456 152. RY*( 10) C 12 0.00001 2.82309 153. RY*( 1) C 13 0.00539 1.36714 154. RY*( 2) C 13 0.00343 1.15297 155. RY*( 3) C 13 0.00110 1.13937 156. RY*( 4) C 13 0.00076 1.75160 157. RY*( 5) C 13 0.00030 1.81205 158. RY*( 6) C 13 0.00030 0.86217 159. RY*( 7) C 13 0.00021 2.35076 160. RY*( 8) C 13 0.00011 2.40384 161. RY*( 9) C 13 0.00004 3.77769 162. RY*( 10) C 13 0.00001 2.66787 163. RY*( 1) C 14 0.01251 0.82389 164. RY*( 2) C 14 0.00828 1.35315 165. RY*( 3) C 14 0.00270 2.09161 166. RY*( 4) C 14 0.00236 2.01399 167. RY*( 5) C 14 0.00123 1.87276 168. RY*( 6) C 14 0.00075 1.73636 169. RY*( 7) C 14 0.00025 1.95365 170. RY*( 8) C 14 0.00015 3.28702 171. RY*( 9) C 14 0.00011 0.88297 172. RY*( 10) C 14 0.00002 2.59461 173. RY*( 1) O 15 0.00332 1.83840 174. RY*( 2) O 15 0.00224 1.28688 175. RY*( 3) O 15 0.00168 1.09128 176. RY*( 4) O 15 0.00061 1.62234 177. RY*( 5) O 15 0.00010 1.96652 178. RY*( 6) O 15 0.00004 2.54724 179. RY*( 7) O 15 0.00003 2.38746 180. RY*( 8) O 15 0.00002 3.62203 181. RY*( 9) O 15 0.00002 1.88084 182. RY*( 10) O 15 0.00000 2.03616 183. RY*( 1) C 16 0.00220 0.86527 184. RY*( 2) C 16 0.00181 1.39129 185. RY*( 3) C 16 0.00143 1.25744 186. RY*( 4) C 16 0.00106 1.51268 187. RY*( 5) C 16 0.00095 1.89478 188. RY*( 6) C 16 0.00041 1.75915 189. RY*( 7) C 16 0.00024 2.10559 190. RY*( 8) C 16 0.00007 1.91507 191. RY*( 9) C 16 0.00003 1.51565 192. RY*( 10) C 16 0.00001 4.05169 193. RY*( 1) C 17 0.00215 0.75215 194. RY*( 2) C 17 0.00139 0.89914 195. RY*( 3) C 17 0.00042 0.71987 196. RY*( 4) C 17 0.00012 1.58131 197. RY*( 5) C 17 0.00004 1.80880 198. RY*( 6) C 17 0.00003 1.88076 199. RY*( 7) C 17 0.00002 2.43964 200. RY*( 8) C 17 0.00000 3.50550 201. RY*( 9) C 17 0.00000 1.88257 202. RY*( 10) C 17 0.00000 2.02363 203. RY*( 1) H 18 0.00084 0.63400 204. RY*( 1) H 19 0.00136 0.64146 205. RY*( 1) H 20 0.00136 0.64146 206. RY*( 1) H 21 0.00250 0.68583 207. RY*( 1) H 22 0.00250 0.68583 208. RY*( 1) O 23 0.00890 1.73891 209. RY*( 2) O 23 0.00197 1.27776 210. RY*( 3) O 23 0.00083 1.83713 211. RY*( 4) O 23 0.00063 1.07863 212. RY*( 5) O 23 0.00019 2.22593 213. RY*( 6) O 23 0.00011 2.57028 214. RY*( 7) O 23 0.00008 1.85925 215. RY*( 8) O 23 0.00003 1.82106 216. RY*( 9) O 23 0.00002 3.59737 217. RY*( 10) O 23 0.00003 2.04680 218. RY*( 1) H 24 0.00129 0.76447 219. RY*( 1) H 25 0.00076 0.53865 220. RY*( 1) H 26 0.00070 0.54275 221. RY*( 1) H 27 0.00173 0.57275 222. RY*( 1) O 28 0.00121 1.25507 223. RY*( 2) O 28 0.00054 1.02043 224. RY*( 3) O 28 0.00023 2.35162 225. RY*( 4) O 28 0.00012 1.63027 226. RY*( 5) O 28 0.00008 1.96885 227. RY*( 6) O 28 0.00005 2.34770 228. RY*( 7) O 28 0.00002 1.82119 229. RY*( 8) O 28 0.00000 1.87094 230. RY*( 9) O 28 0.00001 2.85109 231. RY*( 10) O 28 0.00001 2.00750 232. RY*( 1) H 29 0.00261 0.64372 233. RY*( 1) H 30 0.00261 0.64372 234. BD*( 1) C 1 - C 2 0.00969 0.38952 235. BD*( 1) C 1 - O 6 0.07599 0.23025 236. BD*( 1) C 1 - H 29 0.01756 0.48119 237. BD*( 1) C 1 - H 30 0.01756 0.48119 238. BD*( 1) C 2 - H 3 0.00354 0.47006 239. BD*( 1) C 2 - H 4 0.00794 0.47699 240. BD*( 1) C 2 - H 5 0.00794 0.47699 241. BD*( 1) O 6 - C 7 0.13218 0.21332 235(g),259(r),242(g),94(g) 87(g),245(v),246(v) 242. BD*( 1) C 7 - C 8 0.05355 0.36540 243. BD*( 1) C 7 - O 28 0.01420 0.49458 244. BD*( 2) C 7 - O 28 0.24079 -0.01229 247(v),96(g),261(r),223(g) 245. BD*( 1) C 8 - C 9 0.01690 0.51933 246. BD*( 1) C 8 - C 13 0.02697 0.52962 247. BD*( 2) C 8 - C 13 0.41905 0.00227 254(v),249(v),244(v),261(v) 106(g),156(g) 248. BD*( 1) C 9 - C 10 0.01234 0.51904 249. BD*( 2) C 9 - C 10 0.28892 0.00583 254(v),247(v),126(g),116(g) 250. BD*( 1) C 9 - H 27 0.01189 0.46462 251. BD*( 1) C 10 - C 11 0.01417 0.51556 252. BD*( 1) C 10 - H 26 0.01032 0.45333 253. BD*( 1) C 11 - C 12 0.01494 0.52576 254. BD*( 2) C 11 - C 12 0.30131 0.00400 247(v),249(v),146(g),136(g) 255. BD*( 1) C 11 - H 25 0.01073 0.45062 256. BD*( 1) C 12 - C 13 0.02123 0.52278 257. BD*( 1) C 12 - H 24 0.03664 0.48061 258. BD*( 1) C 13 - C 14 0.06204 0.36403 259. BD*( 1) C 14 - O 15 0.18067 0.21472 262(g),241(r),164(g),258(g) 173(g),246(v),260(g),256(v) 165(g),169(g),178(g) 260. BD*( 1) C 14 - O 23 0.03653 0.50202 261. BD*( 2) C 14 - O 23 0.25195 -0.01565 247(v),166(g),244(r),211(g) 262. BD*( 1) O 15 - C 16 0.04903 0.20958 263. BD*( 1) C 16 - C 17 0.01618 0.37274 264. BD*( 1) C 16 - H 21 0.02118 0.42533 265. BD*( 1) C 16 - H 22 0.02118 0.42533 266. BD*( 1) C 17 - H 18 0.00469 0.44726 267. BD*( 1) C 17 - H 19 0.00658 0.45738 268. BD*( 1) C 17 - H 20 0.00658 0.45738 ------------------------------- Total Lewis 115.37163 ( 97.7726%) Valence non-Lewis 2.42298 ( 2.0534%) Rydberg non-Lewis 0.20539 ( 0.1741%) ------------------------------- Total unit 1 118.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C12H14O4\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C12H14O4\\0,1\C\C,1,1.54\H,2,1.09,1,109.47122063\H,2,1.09,1,109.47 122063,3,120.,0\H,2,1.09,1,109.47122063,3,-120.,0\O,1,1.5,2,109.471220 63,3,179.9999991,0\C,6,1.5,1,120.,2,-180.,0\C,7,1.54,6,120.,1,-179.999 9991,0\C,8,1.4245,7,120.,6,-180.,0\C,9,1.4245,8,120.,7,-179.9999991,0\ C,10,1.4245,9,120.,8,0.,0\C,11,1.4245,10,120.,9,0.00000085,0\C,12,1.42 45,11,120.,10,0.,0\C,13,1.54,12,120.,11,-180.,0\O,14,1.5,13,120.,12,0. ,0\C,15,1.5,14,120.,13,0.,0\C,16,1.54,15,109.47122063,14,-180.,0\H,17, 1.09,16,109.47122063,15,179.9999988,0\H,17,1.09,16,109.47122063,15,-60 .00000085,0\H,17,1.09,16,109.47122063,15,59.99999915,0\H,16,1.09,17,10 9.47122063,18,59.99999915,0\H,16,1.09,17,109.47122063,18,-60.00000085, 0\O,14,1.275,13,120.,12,180.,0\H,12,1.09,11,120.,10,179.9999988,0\H,11 ,1.09,10,120.,9,-180.,0\H,10,1.09,11,120.,12,-179.9999988,0\H,9,1.09,1 0,120.,11,180.,0\O,7,1.275,8,120.,9,0.,0\H,1,1.09,2,109.47122063,3,59. 99999915,0\H,1,1.09,2,109.47122063,3,-60.00000085,0\\Version=ES64L-G16 RevB.01\State=1-A'\HF=-766.3472191\RMSD=8.130e-09\Dipole=-1.8380571,0. ,-0.5951767\Quadrupole=4.3235377,-3.1630964,-1.1604413,0.,6.6945252,0. \PG=CS [SG(C12H6O4),X(H8)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 3 minutes 58.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 59.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:50:43 2019.