Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610644/Gau-31791.inp" -scrdir="/scratch/webmo-5066/610644/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31792. 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; -------- C10H10O3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 C 5 B8 4 A7 3 D6 0 O 9 B9 5 A8 4 D7 0 O 7 B10 6 A9 1 D8 0 H 6 B11 1 A10 2 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 3 A12 2 D11 0 C 4 B14 3 A13 2 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 H 15 B18 16 A17 1 D16 0 H 15 B19 16 A18 1 D17 0 H 3 B20 2 A19 1 D18 0 H 2 B21 1 A20 6 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.51318 B2 1.33923 B3 1.51318 B4 1.55949 B5 1.55949 B6 1.52085 B7 1.39042 B8 1.52085 B9 1.19759 B10 1.19759 B11 1.09597 B12 1.09597 B13 1.09276 B14 1.55523 B15 1.55523 B16 1.0969 B17 1.09429 B18 1.0969 B19 1.09429 B20 1.08629 B21 1.08629 B22 1.09276 A1 114.50539 A2 114.50539 A3 108.22197 A4 108.22197 A5 112.38255 A6 109.84279 A7 112.38255 A8 128.62559 A9 128.62559 A10 109.30859 A11 109.30859 A12 112.64781 A13 108.09869 A14 108.09869 A15 109.50099 A16 109.01743 A17 110.97344 A18 110.85132 A19 124.08959 A20 121.40488 A21 112.64781 D1 0. D2 -57.21004 D3 57.21004 D4 61.38278 D5 -119.71209 D6 -61.38278 D7 -60.0044 D8 60.0044 D9 -178.80146 D10 178.80146 D11 -178.66269 D12 57.66717 D13 -57.66717 D14 176.52988 D15 -66.77997 D16 120.99487 D17 -120.31432 D18 179.86405 D19 -122.92187 D20 178.66269 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 1.513182 3 6 0 1.218599 0.000000 2.068668 4 6 0 2.360799 0.000000 1.076146 5 6 0 2.202713 -1.245257 0.150757 6 6 0 0.802205 -1.245257 -0.487650 7 6 0 0.176390 -2.553289 -0.028977 8 8 0 1.078879 -3.256892 0.760783 9 6 0 2.266975 -2.553289 0.923995 10 8 0 3.160977 -2.981186 1.596211 11 8 0 -0.917412 -2.981186 -0.262882 12 1 0 0.831686 -1.251072 -1.583205 13 1 0 3.010337 -1.251072 -0.590089 14 1 0 3.339729 -0.023537 1.561185 15 6 0 2.206895 1.249082 0.162446 16 6 0 0.790639 1.249082 -0.483140 17 1 0 0.858192 1.238789 -1.577912 18 1 0 0.236337 2.151036 -0.206205 19 1 0 2.988956 1.238789 -0.606625 20 1 0 2.361431 2.151036 0.762498 21 1 0 1.399464 0.002135 3.139797 22 1 0 -0.927156 0.002135 2.079230 23 1 0 -1.008220 -0.023537 -0.420784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513182 0.000000 3 C 2.400910 1.339234 0.000000 4 C 2.594506 2.400910 1.513182 0.000000 5 C 2.534825 2.873815 2.489484 1.559487 0.000000 6 C 1.559487 2.489484 2.873815 2.534825 1.539152 7 C 2.559539 2.988085 3.464910 3.537262 2.418520 8 O 3.514273 3.512468 3.512468 3.514273 2.383654 9 C 3.537262 3.464910 2.988085 2.559539 1.520846 10 O 4.628945 4.345819 3.589362 3.130211 2.453783 11 O 3.130211 3.589362 4.345819 4.628945 3.594403 12 H 2.182527 3.441584 3.879570 3.312932 2.210515 13 H 3.312932 3.879570 3.441584 2.182527 1.095967 14 H 3.686684 3.340157 2.181120 1.092758 2.185111 15 C 2.541059 2.873165 2.484073 1.555230 2.494370 16 C 1.555230 2.484073 2.873165 2.541059 2.935559 17 H 2.181948 3.438888 3.868079 3.291876 3.311573 18 H 2.173783 2.763893 3.281287 3.284009 3.940668 19 H 3.291876 3.868079 3.438888 2.181948 2.713354 20 H 3.284009 3.281287 2.763893 2.173783 3.454595 21 H 3.437561 2.145782 1.086293 2.276581 3.336997 22 H 2.276581 1.086293 2.145782 3.437561 3.882149 23 H 1.092758 2.181120 3.340157 3.686684 3.482722 6 7 8 9 10 6 C 0.000000 7 C 1.520846 0.000000 8 O 2.383654 1.390419 0.000000 9 C 2.418520 2.297542 1.390419 0.000000 10 O 3.594403 3.425214 2.260329 1.197585 0.000000 11 O 2.453783 1.197585 2.260329 3.425214 4.482130 12 H 1.095967 2.130917 3.094947 3.168891 4.304366 13 H 2.210515 3.168891 3.094947 2.130917 2.792112 14 H 3.482722 4.351434 4.025751 2.820720 2.963253 15 C 2.935559 4.314814 4.683399 3.878349 4.567397 16 C 2.494370 3.878349 4.683399 4.314814 5.276113 17 H 2.713354 4.152578 5.072410 4.756475 5.760734 18 H 3.454595 4.708044 5.557934 5.247048 6.175914 19 H 3.311573 4.756475 5.072410 4.152578 4.763429 20 H 3.940668 5.247048 5.557934 4.708044 5.260613 21 H 3.882149 4.250556 4.047683 3.491782 3.792860 22 H 3.336997 3.491782 4.047683 4.250556 5.083930 23 H 2.185111 2.820720 4.025751 4.351434 5.495285 11 12 13 14 15 11 O 0.000000 12 H 2.792112 0.000000 13 H 4.304367 2.394326 0.000000 14 H 5.495285 4.205272 2.498664 0.000000 15 C 5.276113 3.345037 2.731776 2.204391 0.000000 16 C 4.567397 2.731776 3.345037 3.506662 1.556458 17 H 4.763429 2.490008 3.436121 4.195881 2.201806 18 H 5.260613 3.718187 4.406448 4.181324 2.198300 19 H 5.760734 3.436121 2.490008 2.532964 1.096902 20 H 6.175915 4.406448 3.718187 2.514703 1.094287 21 H 5.083930 4.919314 4.251763 2.501460 3.327377 22 H 3.792860 4.251763 4.919314 4.298294 3.879590 23 H 2.963253 2.498664 4.205272 4.778374 3.506662 16 17 18 19 20 16 C 0.000000 17 H 1.096902 0.000000 18 H 1.094287 1.760817 0.000000 19 H 2.201806 2.341698 2.927360 0.000000 20 H 2.198300 2.927360 2.335468 1.760817 0.000000 21 H 3.879590 4.907042 4.143232 4.253407 3.345850 22 H 3.327377 4.253407 3.345849 4.907042 4.143232 23 H 2.204391 2.532964 2.514703 4.195881 4.181324 21 22 23 21 H 0.000000 22 H 2.556944 0.000000 23 H 4.298294 2.501460 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206118 -1.045131 -1.297253 2 6 0 1.562226 -0.806879 -0.669617 3 6 0 1.562226 -0.806879 0.669617 4 6 0 0.206118 -1.045131 1.297253 5 6 0 -0.774107 0.046985 0.769576 6 6 0 -0.774107 0.046985 -0.769576 7 6 0 -0.333726 1.452420 -1.148771 8 8 0 -0.116382 2.204983 0.000000 9 6 0 -0.333726 1.452420 1.148771 10 8 0 -0.170550 1.915538 2.241065 11 8 0 -0.170550 1.915538 -2.241065 12 1 0 -1.768990 -0.121900 -1.197163 13 1 0 -1.768990 -0.121900 1.197163 14 1 0 0.236820 -1.015840 2.389187 15 6 0 -0.333726 -2.408188 0.778229 16 6 0 -0.333726 -2.408188 -0.778229 17 1 0 -1.344234 -2.575271 -1.170849 18 1 0 0.296978 -3.213149 -1.167734 19 1 0 -1.344234 -2.575271 1.170849 20 1 0 0.296978 -3.213149 1.167734 21 1 0 2.448649 -0.653313 1.278472 22 1 0 2.448649 -0.653313 -1.278472 23 1 0 0.236820 -1.015840 -2.389187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842465 0.8936381 0.6624597 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2366564830 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 8.43D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 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') 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") 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) = -612.758311896 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -V/T= 2.0092 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21859 -19.15853 -19.15852 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22856 -10.22836 -10.21959 -10.21956 -10.20462 Alpha occ. eigenvalues -- -10.20445 -10.20026 -10.19941 -1.13679 -1.07132 Alpha occ. eigenvalues -- -1.03262 -0.89527 -0.79564 -0.78219 -0.76076 Alpha occ. eigenvalues -- -0.68869 -0.63578 -0.63418 -0.61003 -0.57177 Alpha occ. eigenvalues -- -0.54237 -0.51457 -0.50369 -0.48148 -0.46733 Alpha occ. eigenvalues -- -0.46285 -0.43887 -0.43652 -0.43345 -0.42070 Alpha occ. eigenvalues -- -0.41080 -0.40693 -0.39647 -0.37629 -0.37395 Alpha occ. eigenvalues -- -0.34235 -0.33602 -0.32727 -0.31763 -0.30082 Alpha occ. eigenvalues -- -0.27499 -0.26691 Alpha virt. eigenvalues -- -0.02558 -0.00592 -0.00211 0.06352 0.09576 Alpha virt. eigenvalues -- 0.10800 0.12212 0.12766 0.14507 0.14983 Alpha virt. eigenvalues -- 0.15140 0.16185 0.16722 0.17642 0.18462 Alpha virt. eigenvalues -- 0.19486 0.20687 0.21197 0.22589 0.24756 Alpha virt. eigenvalues -- 0.26462 0.26930 0.31851 0.32126 0.34127 Alpha virt. eigenvalues -- 0.37659 0.40314 0.40980 0.43949 0.47285 Alpha virt. eigenvalues -- 0.49219 0.51615 0.54377 0.54923 0.55548 Alpha virt. eigenvalues -- 0.57418 0.59235 0.59717 0.60807 0.61595 Alpha virt. eigenvalues -- 0.61907 0.65367 0.65425 0.65684 0.67679 Alpha virt. eigenvalues -- 0.68368 0.71101 0.72629 0.72683 0.77123 Alpha virt. eigenvalues -- 0.78411 0.79647 0.81185 0.81533 0.83170 Alpha virt. eigenvalues -- 0.83262 0.83634 0.84132 0.85949 0.86004 Alpha virt. eigenvalues -- 0.86835 0.87089 0.90236 0.92183 0.93308 Alpha virt. eigenvalues -- 0.93713 0.95993 0.96672 0.98332 0.99696 Alpha virt. eigenvalues -- 1.00726 1.03835 1.05287 1.08863 1.09466 Alpha virt. eigenvalues -- 1.15526 1.18935 1.19171 1.22745 1.24535 Alpha virt. eigenvalues -- 1.26218 1.33452 1.33860 1.39579 1.40161 Alpha virt. eigenvalues -- 1.42827 1.50642 1.53329 1.55001 1.60571 Alpha virt. eigenvalues -- 1.63207 1.64045 1.67564 1.68946 1.70086 Alpha virt. eigenvalues -- 1.71025 1.71603 1.72605 1.74031 1.74517 Alpha virt. eigenvalues -- 1.76108 1.77999 1.79790 1.80180 1.82503 Alpha virt. eigenvalues -- 1.84834 1.86180 1.87301 1.90078 1.90895 Alpha virt. eigenvalues -- 1.93897 1.96283 1.98107 1.98453 1.98991 Alpha virt. eigenvalues -- 2.01799 2.02808 2.05562 2.08314 2.10847 Alpha virt. eigenvalues -- 2.12825 2.15308 2.22655 2.24262 2.24358 Alpha virt. eigenvalues -- 2.27149 2.27290 2.35806 2.37472 2.40712 Alpha virt. eigenvalues -- 2.42200 2.43202 2.43819 2.46554 2.49487 Alpha virt. eigenvalues -- 2.52536 2.55846 2.61062 2.61508 2.63928 Alpha virt. eigenvalues -- 2.64658 2.68886 2.70897 2.71022 2.73556 Alpha virt. eigenvalues -- 2.74928 2.81090 2.81377 2.85072 2.87264 Alpha virt. eigenvalues -- 2.93660 2.98170 3.00545 3.14344 3.22826 Alpha virt. eigenvalues -- 4.01603 4.08097 4.13605 4.20163 4.28856 Alpha virt. eigenvalues -- 4.37322 4.43896 4.43945 4.54887 4.59479 Alpha virt. eigenvalues -- 4.60494 4.88957 4.94507 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21859 -19.15853 -19.15852 -10.33438 -10.33436 1 1 C 1S -0.00000 0.00001 -0.00002 -0.00005 -0.00001 2 2S -0.00002 0.00007 -0.00009 -0.00007 -0.00000 3 2PX 0.00000 0.00002 -0.00002 -0.00006 -0.00002 4 2PY 0.00003 -0.00002 0.00000 -0.00013 -0.00010 5 2PZ -0.00000 -0.00002 -0.00001 -0.00006 0.00002 6 3S 0.00030 -0.00048 0.00037 -0.00082 -0.00055 7 3PX -0.00036 -0.00028 0.00022 -0.00049 0.00001 8 3PY -0.00009 -0.00025 0.00016 0.00029 0.00056 9 3PZ -0.00008 -0.00028 0.00024 -0.00081 -0.00037 10 4XX 0.00000 0.00000 -0.00003 -0.00007 -0.00001 11 4YY 0.00000 -0.00002 0.00002 -0.00009 -0.00001 12 4ZZ -0.00002 -0.00001 -0.00001 -0.00010 -0.00002 13 4XY -0.00001 0.00001 0.00001 -0.00002 -0.00004 14 4XZ -0.00000 0.00000 0.00001 -0.00002 -0.00002 15 4YZ -0.00001 -0.00001 0.00001 -0.00001 0.00001 16 2 C 1S -0.00002 -0.00000 0.00000 -0.00012 -0.00007 17 2S -0.00006 -0.00004 0.00001 -0.00038 -0.00013 18 2PX 0.00001 0.00000 0.00001 0.00011 0.00005 19 2PY -0.00001 0.00003 -0.00000 -0.00007 -0.00012 20 2PZ -0.00000 -0.00000 0.00003 0.00003 -0.00002 21 3S 0.00035 0.00061 -0.00020 0.00347 0.00053 22 3PX -0.00013 -0.00041 0.00014 -0.00148 -0.00024 23 3PY 0.00002 -0.00013 0.00004 0.00011 0.00014 24 3PZ -0.00007 0.00018 -0.00002 0.00118 0.00004 25 4XX -0.00002 0.00001 -0.00001 -0.00011 -0.00008 26 4YY -0.00003 -0.00000 0.00000 -0.00018 -0.00010 27 4ZZ -0.00002 0.00003 -0.00001 -0.00012 -0.00008 28 4XY -0.00001 0.00000 -0.00001 0.00001 0.00001 29 4XZ 0.00001 0.00001 -0.00000 -0.00001 0.00001 30 4YZ 0.00000 -0.00000 -0.00000 0.00005 0.00000 31 3 C 1S -0.00002 0.00000 0.00000 0.00012 -0.00007 32 2S -0.00006 0.00004 0.00001 0.00038 -0.00013 33 2PX 0.00001 -0.00000 0.00001 -0.00011 0.00005 34 2PY -0.00001 -0.00003 -0.00000 0.00007 -0.00012 35 2PZ 0.00000 -0.00000 -0.00003 0.00003 0.00002 36 3S 0.00035 -0.00061 -0.00020 -0.00347 0.00053 37 3PX -0.00013 0.00041 0.00014 0.00148 -0.00024 38 3PY 0.00002 0.00013 0.00004 -0.00011 0.00014 39 3PZ 0.00007 0.00018 0.00002 0.00118 -0.00004 40 4XX -0.00002 -0.00001 -0.00001 0.00011 -0.00008 41 4YY -0.00003 0.00000 0.00000 0.00018 -0.00010 42 4ZZ -0.00002 -0.00003 -0.00001 0.00012 -0.00008 43 4XY -0.00001 -0.00000 -0.00001 -0.00001 0.00001 44 4XZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 45 4YZ -0.00000 -0.00000 0.00000 0.00005 -0.00000 46 4 C 1S -0.00000 -0.00001 -0.00002 0.00005 -0.00001 47 2S -0.00002 -0.00007 -0.00009 0.00007 -0.00000 48 2PX 0.00000 -0.00002 -0.00002 0.00006 -0.00002 49 2PY 0.00003 0.00002 0.00000 0.00013 -0.00010 50 2PZ 0.00000 -0.00002 0.00001 -0.00006 -0.00002 51 3S 0.00030 0.00048 0.00037 0.00082 -0.00055 52 3PX -0.00036 0.00028 0.00022 0.00049 0.00001 53 3PY -0.00009 0.00025 0.00016 -0.00029 0.00056 54 3PZ 0.00008 -0.00028 -0.00024 -0.00081 0.00037 55 4XX 0.00000 -0.00000 -0.00003 0.00007 -0.00001 56 4YY 0.00000 0.00002 0.00002 0.00009 -0.00001 57 4ZZ -0.00002 0.00001 -0.00001 0.00010 -0.00002 58 4XY -0.00001 -0.00001 0.00001 0.00002 -0.00004 59 4XZ 0.00000 0.00000 -0.00001 -0.00002 0.00002 60 4YZ 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 61 5 C 1S 0.00003 0.00002 0.00003 -0.00064 0.00067 62 2S 0.00021 0.00008 0.00013 0.00031 -0.00014 63 2PX 0.00000 -0.00001 0.00001 -0.00004 -0.00003 64 2PY -0.00001 -0.00006 0.00002 0.00001 -0.00019 65 2PZ 0.00005 0.00000 -0.00004 0.00004 -0.00004 66 3S -0.00124 -0.00267 -0.00090 -0.00923 0.00248 67 3PX -0.00009 -0.00035 -0.00030 -0.00086 0.00029 68 3PY -0.00019 -0.00033 -0.00052 -0.00387 0.00127 69 3PZ -0.00060 0.00131 0.00042 0.00157 0.00021 70 4XX 0.00003 0.00001 0.00006 0.00010 -0.00012 71 4YY -0.00006 0.00006 0.00004 0.00026 -0.00026 72 4ZZ 0.00000 0.00001 0.00003 0.00014 -0.00007 73 4XY -0.00003 0.00004 -0.00000 0.00005 -0.00005 74 4XZ -0.00001 0.00000 0.00001 0.00003 -0.00005 75 4YZ -0.00002 0.00000 0.00005 0.00006 -0.00007 76 6 C 1S 0.00003 -0.00002 0.00003 0.00064 0.00067 77 2S 0.00021 -0.00008 0.00013 -0.00031 -0.00014 78 2PX 0.00000 0.00001 0.00001 0.00004 -0.00003 79 2PY -0.00001 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0.53427 22 3PX 0.21195 23 3PY 0.41784 24 3PZ 0.19587 25 4XX 0.00673 26 4YY -0.02349 27 4ZZ 0.00280 28 4XY 0.00272 29 4XZ 0.01405 30 4YZ 0.00587 31 3 C 1S 1.99210 32 2S 0.70460 33 2PX 0.71682 34 2PY 0.57425 35 2PZ 0.76878 36 3S 0.53427 37 3PX 0.21195 38 3PY 0.41784 39 3PZ 0.19587 40 4XX 0.00673 41 4YY -0.02349 42 4ZZ 0.00280 43 4XY 0.00272 44 4XZ 0.01405 45 4YZ 0.00587 46 4 C 1S 1.99288 47 2S 0.68233 48 2PX 0.68639 49 2PY 0.67091 50 2PZ 0.73061 51 3S 0.58701 52 3PX 0.22939 53 3PY 0.23318 54 3PZ 0.29175 55 4XX -0.00417 56 4YY -0.00523 57 4ZZ 0.01090 58 4XY 0.01077 59 4XZ 0.00643 60 4YZ 0.00553 61 5 C 1S 1.99270 62 2S 0.68059 63 2PX 0.71591 64 2PY 0.69131 65 2PZ 0.69983 66 3S 0.58966 67 3PX 0.33410 68 3PY 0.25105 69 3PZ 0.24691 70 4XX 0.00501 71 4YY -0.00040 72 4ZZ -0.00191 73 4XY 0.00603 74 4XZ 0.00761 75 4YZ 0.00664 76 6 C 1S 1.99270 77 2S 0.68059 78 2PX 0.71591 79 2PY 0.69131 80 2PZ 0.69983 81 3S 0.58966 82 3PX 0.33410 83 3PY 0.25105 84 3PZ 0.24691 85 4XX 0.00501 86 4YY -0.00040 87 4ZZ -0.00191 88 4XY 0.00603 89 4XZ 0.00761 90 4YZ 0.00664 91 7 C 1S 1.99237 92 2S 0.73204 93 2PX 0.52154 94 2PY 0.70367 95 2PZ 0.69732 96 3S 0.29211 97 3PX 0.25178 98 3PY 0.13447 99 3PZ -0.02562 100 4XX -0.02678 101 4YY 0.00034 102 4ZZ 0.02045 103 4XY 0.00790 104 4XZ 0.02457 105 4YZ 0.04319 106 8 O 1S 1.99232 107 2S 0.90901 108 2PX 1.02408 109 2PY 1.02776 110 2PZ 0.85560 111 3S 1.01041 112 3PX 0.65394 113 3PY 0.56539 114 3PZ 0.39324 115 4XX -0.01240 116 4YY -0.00825 117 4ZZ 0.01020 118 4XY 0.00512 119 4XZ 0.00400 120 4YZ 0.01258 121 9 C 1S 1.99237 122 2S 0.73204 123 2PX 0.52154 124 2PY 0.70367 125 2PZ 0.69732 126 3S 0.29211 127 3PX 0.25178 128 3PY 0.13447 129 3PZ -0.02562 130 4XX -0.02678 131 4YY 0.00034 132 4ZZ 0.02045 133 4XY 0.00790 134 4XZ 0.02457 135 4YZ 0.04319 136 10 O 1S 1.99239 137 2S 0.90696 138 2PX 0.85500 139 2PY 1.06379 140 2PZ 0.95524 141 3S 1.04429 142 3PX 0.54446 143 3PY 0.60824 144 3PZ 0.47081 145 4XX -0.00967 146 4YY -0.01254 147 4ZZ -0.00287 148 4XY 0.00183 149 4XZ 0.00937 150 4YZ 0.00821 151 11 O 1S 1.99239 152 2S 0.90696 153 2PX 0.85500 154 2PY 1.06379 155 2PZ 0.95524 156 3S 1.04429 157 3PX 0.54446 158 3PY 0.60824 159 3PZ 0.47081 160 4XX -0.00967 161 4YY -0.01254 162 4ZZ -0.00287 163 4XY 0.00183 164 4XZ 0.00937 165 4YZ 0.00821 166 12 H 1S 0.52607 167 2S 0.29473 168 13 H 1S 0.52607 169 2S 0.29473 170 14 H 1S 0.53227 171 2S 0.31404 172 15 C 1S 1.99227 173 2S 0.68114 174 2PX 0.71766 175 2PY 0.69245 176 2PZ 0.68341 177 3S 0.59517 178 3PX 0.32630 179 3PY 0.28315 180 3PZ 0.27362 181 4XX 0.00573 182 4YY 0.00021 183 4ZZ -0.00232 184 4XY 0.00787 185 4XZ 0.00699 186 4YZ 0.00707 187 16 C 1S 1.99227 188 2S 0.68114 189 2PX 0.71766 190 2PY 0.69245 191 2PZ 0.68341 192 3S 0.59517 193 3PX 0.32630 194 3PY 0.28315 195 3PZ 0.27362 196 4XX 0.00573 197 4YY 0.00021 198 4ZZ -0.00232 199 4XY 0.00787 200 4XZ 0.00699 201 4YZ 0.00707 202 17 H 1S 0.53107 203 2S 0.32828 204 18 H 1S 0.53034 205 2S 0.31565 206 19 H 1S 0.53107 207 2S 0.32828 208 20 H 1S 0.53034 209 2S 0.31565 210 21 H 1S 0.52834 211 2S 0.32327 212 22 H 1S 0.52834 213 2S 0.32327 214 23 H 1S 0.53227 215 2S 0.31404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928637 0.386653 -0.049147 -0.001970 -0.035861 0.343003 2 C 0.386653 4.954306 0.660207 -0.049147 -0.031824 -0.035855 3 C -0.049147 0.660207 4.954306 0.386653 -0.035855 -0.031824 4 C -0.001970 -0.049147 0.386653 4.928637 0.343003 -0.035861 5 C -0.035861 -0.031824 -0.035855 0.343003 5.434763 0.243178 6 C 0.343003 -0.035855 -0.031824 -0.035861 0.243178 5.434763 7 C -0.026561 -0.000083 0.001984 0.000975 -0.041727 0.293250 8 O 0.000147 -0.000180 -0.000180 0.000147 -0.092871 -0.092871 9 C 0.000975 0.001984 -0.000083 -0.026561 0.293250 -0.041727 10 O -0.000019 -0.000037 -0.001001 0.000959 -0.076054 0.003301 11 O 0.000959 -0.001001 -0.000037 -0.000019 0.003301 -0.076054 12 H -0.024749 0.004609 0.000956 0.001755 -0.027220 0.346873 13 H 0.001755 0.000956 0.004609 -0.024749 0.346873 -0.027220 14 H -0.000124 0.006274 -0.034665 0.372710 -0.042502 0.005752 15 C -0.037366 -0.029229 -0.038025 0.370182 -0.041343 -0.023804 16 C 0.370182 -0.038025 -0.029229 -0.037366 -0.023804 -0.041343 17 H -0.034435 0.004979 0.000900 0.001057 0.001313 -0.005678 18 H -0.030736 -0.003738 0.001975 0.001294 0.000343 0.004848 19 H 0.001057 0.000900 0.004979 -0.034435 -0.005678 0.001313 20 H 0.001294 0.001975 -0.003738 -0.030736 0.004848 0.000343 21 H 0.005367 -0.044412 0.370514 -0.043085 0.003275 -0.000146 22 H -0.043085 0.370514 -0.044412 0.005367 -0.000146 0.003275 23 H 0.372710 -0.034665 0.006274 -0.000124 0.005752 -0.042502 7 8 9 10 11 12 1 C -0.026561 0.000147 0.000975 -0.000019 0.000959 -0.024749 2 C -0.000083 -0.000180 0.001984 -0.000037 -0.001001 0.004609 3 C 0.001984 -0.000180 -0.000083 -0.001001 -0.000037 0.000956 4 C 0.000975 0.000147 -0.026561 0.000959 -0.000019 0.001755 5 C -0.041727 -0.092871 0.293250 -0.076054 0.003301 -0.027220 6 C 0.293250 -0.092871 -0.041727 0.003301 -0.076054 0.346873 7 C 4.354934 0.218275 -0.018325 -0.000097 0.607640 -0.026177 8 O 0.218275 8.319023 0.218275 -0.065069 -0.065069 0.001671 9 C -0.018325 0.218275 4.354934 0.607640 -0.000097 0.003357 10 O -0.000097 -0.065069 0.607640 7.962303 -0.000029 -0.000043 11 O 0.607640 -0.065069 -0.000097 -0.000029 7.962303 -0.000818 12 H -0.026177 0.001671 0.003357 -0.000043 -0.000818 0.549516 13 H 0.003357 0.001671 -0.026177 -0.000818 -0.000043 -0.005467 14 H -0.000063 0.000126 -0.002831 0.004533 0.000001 -0.000150 15 C -0.000037 -0.000095 0.004053 0.000059 -0.000004 0.000270 16 C 0.004053 -0.000095 -0.000037 -0.000004 0.000059 -0.005623 17 H 0.000096 0.000001 -0.000015 0.000000 -0.000000 0.004877 18 H -0.000107 0.000001 0.000009 0.000000 0.000000 0.000041 19 H -0.000015 0.000001 0.000096 -0.000000 0.000000 -0.000437 20 H 0.000009 0.000001 -0.000107 0.000000 0.000000 0.000011 21 H -0.000019 -0.000022 0.000833 -0.000107 0.000000 0.000018 22 H 0.000833 -0.000022 -0.000019 0.000000 -0.000107 -0.000161 23 H -0.002831 0.000126 -0.000063 0.000001 0.004533 -0.002318 13 14 15 16 17 18 1 C 0.001755 -0.000124 -0.037366 0.370182 -0.034435 -0.030736 2 C 0.000956 0.006274 -0.029229 -0.038025 0.004979 -0.003738 3 C 0.004609 -0.034665 -0.038025 -0.029229 0.000900 0.001975 4 C -0.024749 0.372710 0.370182 -0.037366 0.001057 0.001294 5 C 0.346873 -0.042502 -0.041343 -0.023804 0.001313 0.000343 6 C -0.027220 0.005752 -0.023804 -0.041343 -0.005678 0.004848 7 C 0.003357 -0.000063 -0.000037 0.004053 0.000096 -0.000107 8 O 0.001671 0.000126 -0.000095 -0.000095 0.000001 0.000001 9 C -0.026177 -0.002831 0.004053 -0.000037 -0.000015 0.000009 10 O -0.000818 0.004533 0.000059 -0.000004 0.000000 0.000000 11 O -0.000043 0.000001 -0.000004 0.000059 -0.000000 0.000000 12 H -0.005467 -0.000150 0.000270 -0.005623 0.004877 0.000041 13 H 0.549516 -0.002318 -0.005623 0.000270 -0.000437 0.000011 14 H -0.002318 0.579040 -0.034543 0.004969 -0.000141 -0.000124 15 C -0.005623 -0.034543 5.075200 0.351017 -0.032373 -0.029863 16 C 0.000270 0.004969 0.351017 5.075200 0.362632 0.371617 17 H -0.000437 -0.000141 -0.032373 0.362632 0.597807 -0.035076 18 H 0.000011 -0.000124 -0.029863 0.371617 -0.035076 0.572890 19 H 0.004877 -0.001828 0.362632 -0.032373 -0.008293 0.004101 20 H 0.000041 -0.002222 0.371617 -0.029863 0.004101 -0.009716 21 H -0.000161 -0.005462 0.003147 -0.000127 0.000017 -0.000011 22 H 0.000018 -0.000120 -0.000127 0.003147 -0.000160 0.000455 23 H -0.000150 -0.000001 0.004969 -0.034543 -0.001828 -0.002222 19 20 21 22 23 1 C 0.001057 0.001294 0.005367 -0.043085 0.372710 2 C 0.000900 0.001975 -0.044412 0.370514 -0.034665 3 C 0.004979 -0.003738 0.370514 -0.044412 0.006274 4 C -0.034435 -0.030736 -0.043085 0.005367 -0.000124 5 C -0.005678 0.004848 0.003275 -0.000146 0.005752 6 C 0.001313 0.000343 -0.000146 0.003275 -0.042502 7 C -0.000015 0.000009 -0.000019 0.000833 -0.002831 8 O 0.000001 0.000001 -0.000022 -0.000022 0.000126 9 C 0.000096 -0.000107 0.000833 -0.000019 -0.000063 10 O -0.000000 0.000000 -0.000107 0.000000 0.000001 11 O 0.000000 0.000000 0.000000 -0.000107 0.004533 12 H -0.000437 0.000011 0.000018 -0.000161 -0.002318 13 H 0.004877 0.000041 -0.000161 0.000018 -0.000150 14 H -0.001828 -0.002222 -0.005462 -0.000120 -0.000001 15 C 0.362632 0.371617 0.003147 -0.000127 0.004969 16 C -0.032373 -0.029863 -0.000127 0.003147 -0.034543 17 H -0.008293 0.004101 0.000017 -0.000160 -0.001828 18 H 0.004101 -0.009716 -0.000011 0.000455 -0.002222 19 H 0.597807 -0.035076 -0.000160 0.000017 -0.000141 20 H -0.035076 0.572890 0.000455 -0.000011 -0.000124 21 H -0.000160 0.000455 0.568158 -0.006347 -0.000120 22 H 0.000017 -0.000011 -0.006347 0.568158 -0.005462 23 H -0.000141 -0.000124 -0.000120 -0.005462 0.579040 Mulliken charges: 1 1 C -0.128687 2 C -0.125161 3 C -0.125161 4 C -0.128687 5 C -0.225013 6 C -0.225013 7 C 0.630636 8 O -0.442992 9 C 0.630636 10 O -0.435517 11 O -0.435517 12 H 0.179208 13 H 0.179208 14 H 0.153689 15 C -0.270717 16 C -0.270717 17 H 0.140655 18 H 0.154008 19 H 0.140655 20 H 0.154008 21 H 0.148395 22 H 0.148395 23 H 0.153689 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025002 2 C 0.023234 3 C 0.023234 4 C 0.025002 5 C -0.045806 6 C -0.045806 7 C 0.630636 8 O -0.442992 9 C 0.630636 10 O -0.435517 11 O -0.435517 15 C 0.023947 16 C 0.023947 Electronic spatial extent (au): = 1859.2693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9307 Y= -4.9329 Z= 0.0000 Tot= 5.0200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4940 YY= -83.1012 ZZ= -82.7025 XY= -0.6928 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6053 YY= -5.0020 ZZ= -4.6033 XY= -0.6928 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9674 YYY= -7.2510 ZZZ= -0.0000 XYY= -3.0644 XXY= 8.6386 XXZ= 0.0000 XZZ= 2.9734 YZZ= -23.5376 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.0326 YYYY= -1259.2003 ZZZZ= -841.6046 XXXY= 45.6514 XXXZ= 0.0000 YYYX= 41.4428 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -261.0391 XXZZ= -175.9777 YYZZ= -380.5698 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 15.6763 N-N= 8.302366564830D+02 E-N=-3.087770528607D+03 KE= 6.072016290111D+02 Symmetry A' KE= 3.420336531361D+02 Symmetry A" KE= 2.651679758750D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.218588 29.023713 2 O -19.158526 29.023774 3 O -19.158524 29.026386 4 O -10.334379 15.890498 5 O -10.334359 15.885837 6 O -10.228564 15.883393 7 O -10.228361 15.891739 8 O -10.219587 15.895482 9 O -10.219559 15.886471 10 O -10.204625 15.882859 11 O -10.204445 15.889567 12 O -10.200260 15.874706 13 O -10.199415 15.888845 14 O -1.136786 2.456668 15 O -1.071321 2.699062 16 O -1.032624 2.846165 17 O -0.895274 1.340920 18 O -0.795643 1.547297 19 O -0.782190 1.479751 20 O -0.760758 1.484517 21 O -0.688690 1.996382 22 O -0.635778 1.737442 23 O -0.634175 1.485860 24 O -0.610030 1.373124 25 O -0.571771 1.449451 26 O -0.542373 0.958960 27 O -0.514571 1.488001 28 O -0.503689 1.218395 29 O -0.481482 2.268841 30 O -0.467326 1.834578 31 O -0.462855 1.378088 32 O -0.438867 1.502138 33 O -0.436519 1.945432 34 O -0.433453 1.523163 35 O -0.420702 1.464992 36 O -0.410796 1.575670 37 O -0.406927 1.281263 38 O -0.396473 1.340745 39 O -0.376293 1.877618 40 O -0.373950 1.421479 41 O -0.342354 1.536664 42 O -0.336024 1.489628 43 O -0.327269 2.383920 44 O -0.317626 1.392172 45 O -0.300818 2.206106 46 O -0.274985 2.453739 47 O -0.266907 1.219311 48 V -0.025585 2.089912 49 V -0.005918 2.006139 50 V -0.002112 1.410079 51 V 0.063519 1.017223 52 V 0.095759 1.020026 53 V 0.107995 1.009679 54 V 0.122123 1.065123 55 V 0.127658 1.179040 56 V 0.145068 1.474629 57 V 0.149826 1.450938 58 V 0.151404 1.459281 59 V 0.161853 2.504714 60 V 0.167218 1.537960 61 V 0.176418 1.342174 62 V 0.184619 1.540157 63 V 0.194858 1.599482 64 V 0.206866 1.522861 65 V 0.211967 1.239110 66 V 0.225891 1.313333 67 V 0.247556 2.359522 68 V 0.264624 2.265638 69 V 0.269298 1.758191 70 V 0.318507 1.966028 71 V 0.321263 1.641945 72 V 0.341271 1.923068 73 V 0.376591 2.370866 74 V 0.403141 2.068906 75 V 0.409805 2.644752 76 V 0.439486 1.907731 77 V 0.472847 1.723278 78 V 0.492186 1.998217 79 V 0.516147 1.861486 80 V 0.543770 2.017892 81 V 0.549232 2.166150 82 V 0.555485 2.210448 83 V 0.574178 2.211466 84 V 0.592350 2.498289 85 V 0.597169 2.385907 86 V 0.608067 2.293350 87 V 0.615950 2.716224 88 V 0.619065 2.275707 89 V 0.653675 2.960679 90 V 0.654254 2.404902 91 V 0.656837 2.969734 92 V 0.676788 2.226128 93 V 0.683680 2.763200 94 V 0.711011 2.358584 95 V 0.726290 2.067707 96 V 0.726825 2.538991 97 V 0.771229 2.454239 98 V 0.784113 2.336805 99 V 0.796466 2.360223 100 V 0.811846 2.789037 101 V 0.815326 2.406239 102 V 0.831700 2.618604 103 V 0.832619 2.776964 104 V 0.836337 2.442217 105 V 0.841325 2.642267 106 V 0.859490 2.457436 107 V 0.860040 2.733959 108 V 0.868346 2.684218 109 V 0.870895 2.518490 110 V 0.902362 2.431728 111 V 0.921829 2.535710 112 V 0.933080 2.744411 113 V 0.937126 2.658570 114 V 0.959931 2.645350 115 V 0.966723 3.263119 116 V 0.983316 2.674767 117 V 0.996963 2.441538 118 V 1.007255 2.559102 119 V 1.038353 3.047815 120 V 1.052869 2.964149 121 V 1.088634 3.034890 122 V 1.094664 2.960769 123 V 1.155258 2.446951 124 V 1.189348 2.395139 125 V 1.191707 2.674080 126 V 1.227450 2.477635 127 V 1.245353 2.426744 128 V 1.262179 2.465852 129 V 1.334524 2.874100 130 V 1.338603 2.692808 131 V 1.395788 2.648274 132 V 1.401610 2.580920 133 V 1.428271 2.747205 134 V 1.506416 2.765533 135 V 1.533289 2.793862 136 V 1.550011 2.849180 137 V 1.605707 2.958617 138 V 1.632073 3.020992 139 V 1.640454 3.113070 140 V 1.675643 2.995237 141 V 1.689462 3.028312 142 V 1.700858 3.022297 143 V 1.710252 3.034942 144 V 1.716027 3.028195 145 V 1.726046 3.001481 146 V 1.740306 3.164142 147 V 1.745174 3.113529 148 V 1.761079 3.039430 149 V 1.779985 2.947727 150 V 1.797903 3.347519 151 V 1.801801 2.973144 152 V 1.825029 3.112319 153 V 1.848343 3.003741 154 V 1.861804 3.142560 155 V 1.873010 3.118315 156 V 1.900777 3.454137 157 V 1.908954 3.326537 158 V 1.938974 3.374226 159 V 1.962831 3.474063 160 V 1.981065 3.619925 161 V 1.984529 3.404186 162 V 1.989911 3.623503 163 V 2.017994 3.555063 164 V 2.028084 3.556116 165 V 2.055624 3.420453 166 V 2.083140 3.722263 167 V 2.108474 3.484724 168 V 2.128251 3.565514 169 V 2.153080 3.516960 170 V 2.226553 3.732161 171 V 2.242621 3.614864 172 V 2.243584 3.665062 173 V 2.271485 3.869238 174 V 2.272896 3.588482 175 V 2.358063 3.698870 176 V 2.374724 3.835149 177 V 2.407119 3.833428 178 V 2.421997 4.006882 179 V 2.432017 3.883147 180 V 2.438186 4.010272 181 V 2.465538 3.989899 182 V 2.494869 3.968642 183 V 2.525365 4.062087 184 V 2.558460 4.078308 185 V 2.610617 4.310252 186 V 2.615079 4.099162 187 V 2.639283 4.341683 188 V 2.646576 4.249835 189 V 2.688859 4.230741 190 V 2.708968 4.474732 191 V 2.710215 4.612666 192 V 2.735565 4.181392 193 V 2.749279 4.463404 194 V 2.810898 4.685795 195 V 2.813765 4.575311 196 V 2.850723 4.474734 197 V 2.872640 4.675244 198 V 2.936596 4.669290 199 V 2.981696 5.017916 200 V 3.005452 5.022394 201 V 3.143440 5.056178 202 V 3.228258 4.924730 203 V 4.016033 10.710171 204 V 4.080974 10.083524 205 V 4.136052 10.244859 206 V 4.201631 10.490569 207 V 4.288564 10.671538 208 V 4.373221 10.907033 209 V 4.438962 10.597749 210 V 4.439447 10.565482 211 V 4.548866 10.878131 212 V 4.594791 10.764981 213 V 4.604939 11.066731 214 V 4.889569 11.825227 215 V 4.945072 11.795451 Total kinetic energy from orbitals= 6.072016290111D+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: C10H10O3 Storage needed: 140500 in NPA, 186089 in NBO ( 104854725 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -10.07749 2 C 1 S Val( 2S) 0.97582 -0.23285 3 C 1 S Ryd( 3S) 0.00068 1.89650 4 C 1 S Ryd( 4S) 0.00002 4.24119 5 C 1 px Val( 2p) 1.03648 -0.09861 6 C 1 px Ryd( 3p) 0.00336 0.72446 7 C 1 py Val( 2p) 1.02136 -0.10056 8 C 1 py Ryd( 3p) 0.00195 0.71543 9 C 1 pz Val( 2p) 1.22966 -0.10573 10 C 1 pz Ryd( 3p) 0.00667 1.12820 11 C 1 dxy Ryd( 3d) 0.00084 2.15050 12 C 1 dxz Ryd( 3d) 0.00055 2.09544 13 C 1 dyz Ryd( 3d) 0.00052 2.07082 14 C 1 dx2y2 Ryd( 3d) 0.00069 2.15978 15 C 1 dz2 Ryd( 3d) 0.00121 2.24455 16 C 2 S Cor( 1S) 1.99901 -10.05104 17 C 2 S Val( 2S) 0.96973 -0.19177 18 C 2 S Ryd( 3S) 0.00143 1.11504 19 C 2 S Ryd( 4S) 0.00005 4.31189 20 C 2 px Val( 2p) 1.12044 -0.05875 21 C 2 px Ryd( 3p) 0.00515 1.00116 22 C 2 py Val( 2p) 1.00524 -0.11434 23 C 2 py Ryd( 3p) 0.00236 0.66168 24 C 2 pz Val( 2p) 1.11773 -0.05902 25 C 2 pz Ryd( 3p) 0.00472 0.75828 26 C 2 dxy Ryd( 3d) 0.00028 1.93121 27 C 2 dxz Ryd( 3d) 0.00090 2.30982 28 C 2 dyz Ryd( 3d) 0.00074 1.96573 29 C 2 dx2y2 Ryd( 3d) 0.00053 2.16578 30 C 2 dz2 Ryd( 3d) 0.00054 2.41680 31 C 3 S Cor( 1S) 1.99901 -10.05104 32 C 3 S Val( 2S) 0.96973 -0.19177 33 C 3 S Ryd( 3S) 0.00143 1.11504 34 C 3 S Ryd( 4S) 0.00005 4.31189 35 C 3 px Val( 2p) 1.12044 -0.05875 36 C 3 px Ryd( 3p) 0.00515 1.00116 37 C 3 py Val( 2p) 1.00524 -0.11434 38 C 3 py Ryd( 3p) 0.00236 0.66168 39 C 3 pz Val( 2p) 1.11773 -0.05902 40 C 3 pz Ryd( 3p) 0.00472 0.75828 41 C 3 dxy Ryd( 3d) 0.00028 1.93121 42 C 3 dxz Ryd( 3d) 0.00090 2.30982 43 C 3 dyz Ryd( 3d) 0.00074 1.96573 44 C 3 dx2y2 Ryd( 3d) 0.00053 2.16578 45 C 3 dz2 Ryd( 3d) 0.00054 2.41680 46 C 4 S Cor( 1S) 1.99918 -10.07749 47 C 4 S Val( 2S) 0.97582 -0.23285 48 C 4 S Ryd( 3S) 0.00068 1.89650 49 C 4 S Ryd( 4S) 0.00002 4.24119 50 C 4 px Val( 2p) 1.03648 -0.09861 51 C 4 px Ryd( 3p) 0.00336 0.72446 52 C 4 py Val( 2p) 1.02136 -0.10056 53 C 4 py Ryd( 3p) 0.00195 0.71543 54 C 4 pz Val( 2p) 1.22966 -0.10573 55 C 4 pz Ryd( 3p) 0.00667 1.12820 56 C 4 dxy Ryd( 3d) 0.00084 2.15050 57 C 4 dxz Ryd( 3d) 0.00055 2.09544 58 C 4 dyz Ryd( 3d) 0.00052 2.07082 59 C 4 dx2y2 Ryd( 3d) 0.00069 2.15978 60 C 4 dz2 Ryd( 3d) 0.00121 2.24455 61 C 5 S Cor( 1S) 1.99908 -10.08524 62 C 5 S Val( 2S) 0.99744 -0.25508 63 C 5 S Ryd( 3S) 0.00102 1.72837 64 C 5 S Ryd( 4S) 0.00004 4.30863 65 C 5 px Val( 2p) 1.20253 -0.12531 66 C 5 px Ryd( 3p) 0.00430 0.93772 67 C 5 py Val( 2p) 1.08640 -0.12973 68 C 5 py Ryd( 3p) 0.00281 0.81420 69 C 5 pz Val( 2p) 1.06530 -0.11429 70 C 5 pz Ryd( 3p) 0.00393 0.78549 71 C 5 dxy Ryd( 3d) 0.00048 2.16103 72 C 5 dxz Ryd( 3d) 0.00065 2.06617 73 C 5 dyz Ryd( 3d) 0.00051 2.16218 74 C 5 dx2y2 Ryd( 3d) 0.00111 2.21771 75 C 5 dz2 Ryd( 3d) 0.00093 2.29187 76 C 6 S Cor( 1S) 1.99908 -10.08524 77 C 6 S Val( 2S) 0.99744 -0.25508 78 C 6 S Ryd( 3S) 0.00102 1.72837 79 C 6 S Ryd( 4S) 0.00004 4.30863 80 C 6 px Val( 2p) 1.20253 -0.12531 81 C 6 px Ryd( 3p) 0.00430 0.93772 82 C 6 py Val( 2p) 1.08640 -0.12973 83 C 6 py Ryd( 3p) 0.00281 0.81420 84 C 6 pz Val( 2p) 1.06530 -0.11429 85 C 6 pz Ryd( 3p) 0.00393 0.78549 86 C 6 dxy Ryd( 3d) 0.00048 2.16103 87 C 6 dxz Ryd( 3d) 0.00065 2.06617 88 C 6 dyz Ryd( 3d) 0.00051 2.16218 89 C 6 dx2y2 Ryd( 3d) 0.00111 2.21771 90 C 6 dz2 Ryd( 3d) 0.00093 2.29187 91 C 7 S Cor( 1S) 1.99934 -10.21745 92 C 7 S Val( 2S) 0.78465 -0.18202 93 C 7 S Ryd( 3S) 0.00764 1.28752 94 C 7 S Ryd( 4S) 0.00045 3.61401 95 C 7 px Val( 2p) 0.77097 -0.13448 96 C 7 px Ryd( 3p) 0.00322 0.61483 97 C 7 py Val( 2p) 0.85864 -0.05448 98 C 7 py Ryd( 3p) 0.01054 0.70721 99 C 7 pz Val( 2p) 0.69795 0.00353 100 C 7 pz Ryd( 3p) 0.01557 0.79023 101 C 7 dxy Ryd( 3d) 0.00077 2.10864 102 C 7 dxz Ryd( 3d) 0.00238 2.24623 103 C 7 dyz Ryd( 3d) 0.00322 2.51867 104 C 7 dx2y2 Ryd( 3d) 0.00073 2.21098 105 C 7 dz2 Ryd( 3d) 0.00246 2.63869 106 O 8 S Cor( 1S) 1.99971 -19.00506 107 O 8 S Val( 2S) 1.64878 -0.92317 108 O 8 S Ryd( 3S) 0.00162 1.79937 109 O 8 S Ryd( 4S) 0.00006 3.90577 110 O 8 px Val( 2p) 1.71713 -0.34094 111 O 8 px Ryd( 3p) 0.00084 1.05050 112 O 8 py Val( 2p) 1.74724 -0.36146 113 O 8 py Ryd( 3p) 0.00178 1.16905 114 O 8 pz Val( 2p) 1.41102 -0.33763 115 O 8 pz Ryd( 3p) 0.00054 1.45782 116 O 8 dxy Ryd( 3d) 0.00234 1.96401 117 O 8 dxz Ryd( 3d) 0.00031 2.03853 118 O 8 dyz Ryd( 3d) 0.00151 2.66196 119 O 8 dx2y2 Ryd( 3d) 0.00196 2.08958 120 O 8 dz2 Ryd( 3d) 0.00066 2.43295 121 C 9 S Cor( 1S) 1.99934 -10.21745 122 C 9 S Val( 2S) 0.78465 -0.18202 123 C 9 S Ryd( 3S) 0.00764 1.28752 124 C 9 S Ryd( 4S) 0.00045 3.61401 125 C 9 px Val( 2p) 0.77097 -0.13448 126 C 9 px Ryd( 3p) 0.00322 0.61483 127 C 9 py Val( 2p) 0.85864 -0.05448 128 C 9 py Ryd( 3p) 0.01054 0.70721 129 C 9 pz Val( 2p) 0.69795 0.00353 130 C 9 pz Ryd( 3p) 0.01557 0.79023 131 C 9 dxy Ryd( 3d) 0.00077 2.10864 132 C 9 dxz Ryd( 3d) 0.00238 2.24623 133 C 9 dyz Ryd( 3d) 0.00322 2.51867 134 C 9 dx2y2 Ryd( 3d) 0.00073 2.21098 135 C 9 dz2 Ryd( 3d) 0.00246 2.63869 136 O 10 S Cor( 1S) 1.99978 -18.88414 137 O 10 S Val( 2S) 1.69203 -0.90567 138 O 10 S Ryd( 3S) 0.00101 2.17562 139 O 10 S Ryd( 4S) 0.00008 3.49668 140 O 10 px Val( 2p) 1.43374 -0.25832 141 O 10 px Ryd( 3p) 0.00061 1.05913 142 O 10 py Val( 2p) 1.75572 -0.27416 143 O 10 py Ryd( 3p) 0.00141 1.18747 144 O 10 pz Val( 2p) 1.63478 -0.31803 145 O 10 pz Ryd( 3p) 0.00071 1.30567 146 O 10 dxy Ryd( 3d) 0.00096 1.82548 147 O 10 dxz Ryd( 3d) 0.00424 1.90013 148 O 10 dyz Ryd( 3d) 0.00494 2.17195 149 O 10 dx2y2 Ryd( 3d) 0.00096 1.83895 150 O 10 dz2 Ryd( 3d) 0.00589 2.32327 151 O 11 S Cor( 1S) 1.99978 -18.88414 152 O 11 S Val( 2S) 1.69203 -0.90567 153 O 11 S Ryd( 3S) 0.00101 2.17562 154 O 11 S Ryd( 4S) 0.00008 3.49668 155 O 11 px Val( 2p) 1.43374 -0.25832 156 O 11 px Ryd( 3p) 0.00061 1.05913 157 O 11 py Val( 2p) 1.75572 -0.27416 158 O 11 py Ryd( 3p) 0.00141 1.18747 159 O 11 pz Val( 2p) 1.63478 -0.31803 160 O 11 pz Ryd( 3p) 0.00071 1.30567 161 O 11 dxy Ryd( 3d) 0.00096 1.82548 162 O 11 dxz Ryd( 3d) 0.00424 1.90013 163 O 11 dyz Ryd( 3d) 0.00494 2.17195 164 O 11 dx2y2 Ryd( 3d) 0.00096 1.83895 165 O 11 dz2 Ryd( 3d) 0.00589 2.32327 166 H 12 S Val( 1S) 0.71530 0.07969 167 H 12 S Ryd( 2S) 0.00142 0.61706 168 H 13 S Val( 1S) 0.71530 0.07969 169 H 13 S Ryd( 2S) 0.00142 0.61706 170 H 14 S Val( 1S) 0.72394 0.10563 171 H 14 S Ryd( 2S) 0.00172 0.61315 172 C 15 S Cor( 1S) 1.99932 -10.06910 173 C 15 S Val( 2S) 1.04027 -0.25366 174 C 15 S Ryd( 3S) 0.00072 1.56074 175 C 15 S Ryd( 4S) 0.00002 4.23616 176 C 15 px Val( 2p) 1.22772 -0.09815 177 C 15 px Ryd( 3p) 0.00388 0.89226 178 C 15 py Val( 2p) 1.11172 -0.08957 179 C 15 py Ryd( 3p) 0.00275 0.69753 180 C 15 pz Val( 2p) 1.06509 -0.08830 181 C 15 pz Ryd( 3p) 0.00211 0.63954 182 C 15 dxy Ryd( 3d) 0.00076 2.11205 183 C 15 dxz Ryd( 3d) 0.00063 2.00338 184 C 15 dyz Ryd( 3d) 0.00057 2.05220 185 C 15 dx2y2 Ryd( 3d) 0.00076 2.10805 186 C 15 dz2 Ryd( 3d) 0.00080 2.23910 187 C 16 S Cor( 1S) 1.99932 -10.06910 188 C 16 S Val( 2S) 1.04027 -0.25366 189 C 16 S Ryd( 3S) 0.00072 1.56074 190 C 16 S Ryd( 4S) 0.00002 4.23616 191 C 16 px Val( 2p) 1.22772 -0.09815 192 C 16 px Ryd( 3p) 0.00388 0.89226 193 C 16 py Val( 2p) 1.11172 -0.08957 194 C 16 py Ryd( 3p) 0.00275 0.69753 195 C 16 pz Val( 2p) 1.06509 -0.08830 196 C 16 pz Ryd( 3p) 0.00211 0.63954 197 C 16 dxy Ryd( 3d) 0.00076 2.11205 198 C 16 dxz Ryd( 3d) 0.00063 2.00338 199 C 16 dyz Ryd( 3d) 0.00057 2.05220 200 C 16 dx2y2 Ryd( 3d) 0.00076 2.10805 201 C 16 dz2 Ryd( 3d) 0.00080 2.23910 202 H 17 S Val( 1S) 0.75992 0.07699 203 H 17 S Ryd( 2S) 0.00127 0.64319 204 H 18 S Val( 1S) 0.74797 0.08974 205 H 18 S Ryd( 2S) 0.00105 0.62838 206 H 19 S Val( 1S) 0.75992 0.07699 207 H 19 S Ryd( 2S) 0.00127 0.64319 208 H 20 S Val( 1S) 0.74797 0.08974 209 H 20 S Ryd( 2S) 0.00105 0.62838 210 H 21 S Val( 1S) 0.75204 0.09516 211 H 21 S Ryd( 2S) 0.00077 0.55171 212 H 22 S Val( 1S) 0.75204 0.09516 213 H 22 S Ryd( 2S) 0.00077 0.55171 214 H 23 S Val( 1S) 0.72394 0.10563 215 H 23 S Ryd( 2S) 0.00172 0.61315 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.27897 1.99918 4.26332 0.01647 6.27897 C 2 -0.22884 1.99901 4.21314 0.01669 6.22884 C 3 -0.22884 1.99901 4.21314 0.01669 6.22884 C 4 -0.27897 1.99918 4.26332 0.01647 6.27897 C 5 -0.36652 1.99908 4.35167 0.01577 6.36652 C 6 -0.36652 1.99908 4.35167 0.01577 6.36652 C 7 0.84146 1.99934 3.11221 0.04700 5.15854 O 8 -0.53550 1.99971 6.52417 0.01163 8.53550 C 9 0.84146 1.99934 3.11221 0.04700 5.15854 O 10 -0.53686 1.99978 6.51627 0.02081 8.53686 O 11 -0.53686 1.99978 6.51627 0.02081 8.53686 H 12 0.28328 0.00000 0.71530 0.00142 0.71672 H 13 0.28328 0.00000 0.71530 0.00142 0.71672 H 14 0.27434 0.00000 0.72394 0.00172 0.72566 C 15 -0.45713 1.99932 4.44480 0.01301 6.45713 C 16 -0.45713 1.99932 4.44480 0.01301 6.45713 H 17 0.23881 0.00000 0.75992 0.00127 0.76119 H 18 0.25099 0.00000 0.74797 0.00105 0.74901 H 19 0.23881 0.00000 0.75992 0.00127 0.76119 H 20 0.25099 0.00000 0.74797 0.00105 0.74901 H 21 0.24720 0.00000 0.75204 0.00077 0.75280 H 22 0.24720 0.00000 0.75204 0.00077 0.75280 H 23 0.27434 0.00000 0.72394 0.00172 0.72566 ======================================================================= * Total * 0.00000 25.99109 67.72531 0.28360 94.00000 Natural Population -------------------------------------------------------- Core 25.99109 ( 99.9657% of 26) Valence 67.72531 ( 99.5960% of 68) Natural Minimal Basis 93.71640 ( 99.6983% of 94) Natural Rydberg Basis 0.28360 ( 0.3017% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.29)3p( 0.01) C 5 [core]2S( 1.00)2p( 3.35)3p( 0.01) C 6 [core]2S( 1.00)2p( 3.35)3p( 0.01) C 7 [core]2S( 0.78)2p( 2.33)3S( 0.01)3p( 0.03)3d( 0.01) O 8 [core]2S( 1.65)2p( 4.88)3d( 0.01) C 9 [core]2S( 0.78)2p( 2.33)3S( 0.01)3p( 0.03)3d( 0.01) O 10 [core]2S( 1.69)2p( 4.82)3d( 0.02) O 11 [core]2S( 1.69)2p( 4.82)3d( 0.02) H 12 1S( 0.72) H 13 1S( 0.72) H 14 1S( 0.72) C 15 [core]2S( 1.04)2p( 3.40)3p( 0.01) C 16 [core]2S( 1.04)2p( 3.40)3p( 0.01) H 17 1S( 0.76) H 18 1S( 0.75) H 19 1S( 0.76) H 20 1S( 0.75) H 21 1S( 0.75) H 22 1S( 0.75) H 23 1S( 0.72) 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 92.37931 1.62069 13 29 0 5 4 4 0.13 2(2) 1.90 92.58901 1.41099 13 28 0 6 3 4 0.13 3(3) 1.90 92.37931 1.62069 13 29 0 5 4 4 0.13 4(4) 1.90 92.58901 1.41099 13 28 0 6 3 4 0.13 5(1) 1.80 92.22879 1.77121 13 28 0 6 1 4 0.85 6(2) 1.80 92.22879 1.77121 13 28 0 6 1 4 0.85 7(1) 1.70 92.66622 1.33378 13 28 0 6 0 4 0.13 8(2) 1.70 92.66622 1.33378 13 28 0 6 0 4 0.13 9(1) 1.60 92.66622 1.33378 13 28 0 6 0 4 0.13 10(2) 1.60 92.66622 1.33378 13 28 0 6 0 4 0.13 11(1) 1.50 92.66622 1.33378 13 28 0 6 0 4 0.13 12(2) 1.50 92.66622 1.33378 13 28 0 6 0 4 0.13 13(1) 1.70 92.66622 1.33378 13 28 0 6 0 4 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 25.99111 ( 99.966% of 26) Valence Lewis 66.67512 ( 98.052% of 68) ================== ============================ Total Lewis 92.66622 ( 98.581% of 94) ----------------------------------------------------- Valence non-Lewis 1.15469 ( 1.228% of 94) Rydberg non-Lewis 0.17908 ( 0.191% of 94) ================== ============================ Total non-Lewis 1.33378 ( 1.419% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97404) BD ( 1) C 1 - C 2 ( 51.29%) 0.7162* C 1 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0001 0.5083 -0.0010 0.0007 0.7843 0.0243 0.1414 -0.0004 0.3230 -0.0333 0.0062 0.0150 0.0031 0.0143 -0.0050 ( 48.71%) 0.6979* C 2 s( 31.17%)p 2.21( 68.78%)d 0.00( 0.05%) -0.0000 0.5582 0.0113 0.0008 -0.7195 0.0203 -0.1219 0.0008 -0.3913 -0.0407 0.0053 0.0111 0.0017 0.0168 -0.0045 2. (1.95292) BD ( 1) C 1 - C 6 ( 48.37%) 0.6955* C 1 s( 23.59%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0003 0.4857 -0.0001 0.0012 -0.5420 -0.0149 0.6264 0.0086 0.2759 -0.0327 -0.0155 -0.0089 0.0103 -0.0029 -0.0061 ( 51.63%) 0.7185* C 6 s( 26.74%)p 2.74( 73.23%)d 0.00( 0.03%) 0.0001 0.5171 -0.0004 0.0016 0.5436 -0.0160 -0.5858 0.0024 -0.3047 -0.0245 -0.0130 -0.0069 0.0068 0.0019 -0.0064 3. (1.96768) BD ( 1) C 1 - C 16 ( 51.18%) 0.7154* C 1 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%) -0.0000 0.5004 0.0009 0.0007 -0.2982 0.0001 -0.7658 -0.0152 0.2683 -0.0391 0.0100 -0.0053 -0.0124 -0.0100 -0.0049 ( 48.82%) 0.6987* C 16 s( 25.99%)p 2.85( 73.97%)d 0.00( 0.04%) 0.0004 0.5098 0.0002 0.0015 0.2929 0.0014 0.7539 -0.0101 -0.2910 -0.0272 0.0107 -0.0037 -0.0096 -0.0125 -0.0072 4. (1.97898) BD ( 1) C 1 - H 23 ( 63.87%) 0.7992* C 1 s( 25.32%)p 2.95( 74.62%)d 0.00( 0.06%) 0.0001 -0.5032 0.0009 0.0018 -0.0274 -0.0027 -0.0149 0.0037 0.8631 -0.0149 0.0000 0.0008 0.0019 0.0001 -0.0248 ( 36.13%) 0.6011* H 23 s(100.00%) -1.0000 -0.0032 5. (1.98382) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 37.15%)p 1.69( 62.81%)d 0.00( 0.04%) 0.0000 -0.6093 0.0150 -0.0030 -0.0410 -0.0420 -0.0080 -0.0062 -0.7898 -0.0293 -0.0002 0.0026 0.0001 -0.0012 -0.0198 ( 50.00%) 0.7071* C 3 s( 37.15%)p 1.69( 62.81%)d 0.00( 0.04%) 0.0000 -0.6093 0.0150 -0.0030 -0.0410 -0.0420 -0.0080 -0.0062 0.7898 0.0293 -0.0002 -0.0026 -0.0001 -0.0012 -0.0198 6. (1.95507) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0019 0.0049 0.0001 -0.1682 0.0057 0.9851 -0.0243 0.0003 -0.0011 -0.0030 -0.0045 0.0261 0.0004 -0.0004 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0019 0.0049 0.0001 -0.1682 0.0057 0.9851 -0.0243 -0.0003 0.0011 -0.0030 0.0045 -0.0261 0.0004 -0.0004 7. (1.98330) BD ( 1) C 2 - H 22 ( 62.54%) 0.7908* C 2 s( 31.56%)p 2.17( 68.39%)d 0.00( 0.05%) -0.0003 0.5617 0.0024 -0.0030 0.6710 -0.0058 0.1159 -0.0010 -0.4693 0.0053 0.0046 -0.0178 -0.0030 0.0125 -0.0005 ( 37.46%) 0.6120* H 22 s(100.00%) 1.0000 0.0022 8. (1.97404) BD ( 1) C 3 - C 4 ( 48.71%) 0.6979* C 3 s( 31.17%)p 2.21( 68.78%)d 0.00( 0.05%) -0.0000 0.5582 0.0113 0.0008 -0.7195 0.0203 -0.1219 0.0008 0.3913 0.0407 0.0053 -0.0111 -0.0017 0.0168 -0.0045 ( 51.29%) 0.7162* C 4 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0001 0.5083 -0.0010 0.0007 0.7843 0.0243 0.1414 -0.0004 -0.3230 0.0333 0.0062 -0.0150 -0.0031 0.0143 -0.0050 9. (1.98330) BD ( 1) C 3 - H 21 ( 62.54%) 0.7908* C 3 s( 31.56%)p 2.17( 68.39%)d 0.00( 0.05%) -0.0003 0.5617 0.0024 -0.0030 0.6710 -0.0058 0.1159 -0.0010 0.4693 -0.0053 0.0046 0.0178 0.0030 0.0125 -0.0005 ( 37.46%) 0.6120* H 21 s(100.00%) 1.0000 0.0022 10. (1.95292) BD ( 1) C 4 - C 5 ( 48.37%) 0.6955* C 4 s( 23.59%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0003 0.4857 -0.0001 0.0012 -0.5420 -0.0149 0.6264 0.0086 -0.2759 0.0327 -0.0155 0.0089 -0.0103 -0.0029 -0.0061 ( 51.63%) 0.7185* C 5 s( 26.74%)p 2.74( 73.23%)d 0.00( 0.03%) 0.0001 0.5171 -0.0004 0.0016 0.5436 -0.0160 -0.5858 0.0024 0.3047 0.0245 -0.0130 0.0069 -0.0068 0.0019 -0.0064 11. (1.97898) BD ( 1) C 4 - H 14 ( 63.87%) 0.7992* C 4 s( 25.32%)p 2.95( 74.62%)d 0.00( 0.06%) -0.0001 0.5032 -0.0009 -0.0018 0.0274 0.0027 0.0149 -0.0037 0.8631 -0.0149 -0.0000 0.0008 0.0019 -0.0001 0.0248 ( 36.13%) 0.6011* H 14 s(100.00%) 1.0000 0.0032 12. (1.96768) BD ( 1) C 4 - C 15 ( 51.18%) 0.7154* C 4 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%) -0.0000 0.5004 0.0009 0.0007 -0.2982 0.0001 -0.7658 -0.0152 -0.2683 0.0391 0.0100 0.0053 0.0124 -0.0100 -0.0049 ( 48.82%) 0.6987* C 15 s( 25.99%)p 2.85( 73.97%)d 0.00( 0.04%) 0.0004 0.5098 0.0002 0.0015 0.2929 0.0014 0.7539 -0.0101 0.2910 0.0272 0.0107 0.0037 0.0096 -0.0125 -0.0072 13. (1.97013) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.05%) -0.0000 0.5057 -0.0048 0.0012 -0.0344 -0.0297 -0.0330 -0.0033 -0.8606 -0.0078 0.0006 -0.0011 -0.0036 -0.0012 0.0212 ( 50.00%) 0.7071* C 6 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.05%) -0.0000 0.5057 -0.0048 0.0012 -0.0344 -0.0297 -0.0330 -0.0033 0.8606 0.0078 0.0006 0.0011 0.0036 -0.0012 0.0212 14. (1.98213) BD ( 1) C 5 - C 9 ( 52.31%) 0.7233* C 5 s( 23.47%)p 3.26( 76.47%)d 0.00( 0.06%) 0.0000 0.4844 0.0025 -0.0001 0.2612 -0.0168 0.7977 -0.0027 0.2438 0.0181 0.0122 0.0018 0.0084 -0.0172 -0.0115 ( 47.69%) 0.6906* C 9 s( 39.76%)p 1.51( 60.18%)d 0.00( 0.06%) 0.0002 0.6294 0.0378 0.0044 -0.2304 -0.0075 -0.7270 0.0089 -0.1391 0.0269 0.0076 0.0043 0.0148 -0.0103 -0.0141 15. (1.96262) BD ( 1) C 5 - H 13 ( 64.09%) 0.8006* C 5 s( 24.11%)p 3.15( 75.83%)d 0.00( 0.06%) 0.0003 -0.4910 0.0006 0.0012 0.7962 -0.0069 0.1364 -0.0047 -0.3252 -0.0002 -0.0025 0.0156 0.0013 -0.0170 0.0073 ( 35.91%) 0.5992* H 13 s(100.00%) -1.0000 -0.0030 16. (1.98213) BD ( 1) C 6 - C 7 ( 52.31%) 0.7233* C 6 s( 23.47%)p 3.26( 76.47%)d 0.00( 0.06%) 0.0000 0.4844 0.0025 -0.0001 0.2612 -0.0168 0.7977 -0.0027 -0.2438 -0.0181 0.0122 -0.0018 -0.0084 -0.0172 -0.0115 ( 47.69%) 0.6906* C 7 s( 39.76%)p 1.51( 60.18%)d 0.00( 0.06%) 0.0002 0.6294 0.0378 0.0044 -0.2304 -0.0075 -0.7270 0.0089 0.1391 -0.0269 0.0076 -0.0043 -0.0148 -0.0103 -0.0141 17. (1.96262) BD ( 1) C 6 - H 12 ( 64.09%) 0.8006* C 6 s( 24.11%)p 3.15( 75.83%)d 0.00( 0.06%) 0.0003 -0.4910 0.0006 0.0012 0.7962 -0.0069 0.1364 -0.0047 0.3252 0.0002 -0.0025 -0.0156 -0.0013 -0.0170 0.0073 ( 35.91%) 0.5992* H 12 s(100.00%) -1.0000 -0.0030 18. (1.98868) BD ( 1) C 7 - O 8 ( 30.20%) 0.5495* C 7 s( 25.73%)p 2.88( 73.98%)d 0.01( 0.29%) -0.0002 0.5072 -0.0052 -0.0079 0.1516 0.0175 0.5175 0.0489 0.6680 0.0032 0.0050 0.0125 0.0434 -0.0085 0.0274 ( 69.80%) 0.8355* O 8 s( 30.06%)p 2.32( 69.87%)d 0.00( 0.07%) -0.0002 0.5483 -0.0018 -0.0006 -0.1235 0.0028 -0.4287 0.0104 -0.7067 -0.0058 0.0083 0.0063 0.0211 -0.0132 0.0022 19. (1.99653) BD ( 1) C 7 - O 11 ( 33.92%) 0.5824* C 7 s( 34.41%)p 1.90( 65.49%)d 0.00( 0.11%) -0.0002 0.5841 -0.0542 -0.0035 0.1500 0.0098 0.3185 0.0327 -0.7262 -0.0480 0.0012 -0.0093 -0.0235 0.0004 0.0208 ( 66.08%) 0.8129* O 11 s( 43.39%)p 1.30( 56.21%)d 0.01( 0.40%) 0.0000 0.6586 -0.0135 -0.0012 -0.0651 0.0005 -0.2956 0.0013 0.6859 -0.0096 0.0035 -0.0117 -0.0398 -0.0055 0.0470 20. (1.99185) BD ( 2) C 7 - O 11 ( 32.32%) 0.5685* C 7 s( 0.05%)p99.99( 99.78%)d 3.47( 0.17%) 0.0000 -0.0216 0.0051 0.0009 0.9479 -0.0318 -0.3105 0.0119 0.0419 0.0015 0.0144 -0.0353 0.0126 0.0099 -0.0019 ( 67.68%) 0.8227* O 11 s( 0.06%)p99.99( 99.58%)d 6.21( 0.36%) 0.0000 -0.0240 0.0015 0.0003 0.9549 -0.0104 -0.2894 0.0029 -0.0110 0.0005 -0.0204 0.0522 -0.0150 -0.0150 -0.0004 21. (1.98868) BD ( 1) O 8 - C 9 ( 69.80%) 0.8355* O 8 s( 30.06%)p 2.32( 69.87%)d 0.00( 0.07%) -0.0002 0.5483 -0.0018 -0.0006 -0.1235 0.0028 -0.4287 0.0104 0.7067 0.0058 0.0083 -0.0063 -0.0211 -0.0132 0.0022 ( 30.20%) 0.5495* C 9 s( 25.73%)p 2.88( 73.98%)d 0.01( 0.29%) -0.0002 0.5072 -0.0052 -0.0079 0.1516 0.0175 0.5175 0.0489 -0.6680 -0.0032 0.0050 -0.0125 -0.0434 -0.0085 0.0274 22. (1.99653) BD ( 1) C 9 - O 10 ( 33.92%) 0.5824* C 9 s( 34.41%)p 1.90( 65.49%)d 0.00( 0.11%) -0.0002 0.5841 -0.0542 -0.0035 0.1500 0.0098 0.3185 0.0327 0.7262 0.0480 0.0012 0.0093 0.0235 0.0004 0.0208 ( 66.08%) 0.8129* O 10 s( 43.39%)p 1.30( 56.21%)d 0.01( 0.40%) 0.0000 0.6586 -0.0135 -0.0012 -0.0651 0.0005 -0.2956 0.0013 -0.6859 0.0096 0.0035 0.0117 0.0398 -0.0055 0.0470 23. (1.99185) BD ( 2) C 9 - O 10 ( 32.32%) 0.5685* C 9 s( 0.05%)p99.99( 99.78%)d 3.47( 0.17%) 0.0000 -0.0216 0.0051 0.0009 0.9479 -0.0318 -0.3105 0.0119 -0.0419 -0.0015 0.0144 0.0353 -0.0126 0.0099 -0.0019 ( 67.68%) 0.8227* O 10 s( 0.06%)p99.99( 99.58%)d 6.21( 0.36%) 0.0000 -0.0240 0.0015 0.0003 0.9549 -0.0104 -0.2894 0.0029 0.0110 -0.0005 -0.0204 -0.0522 0.0150 -0.0150 -0.0004 24. (1.98610) BD ( 1) C 15 - C 16 ( 50.00%) 0.7071* C 15 s( 26.34%)p 2.79( 73.61%)d 0.00( 0.04%) 0.0001 0.5132 -0.0078 0.0014 -0.0082 -0.0070 -0.0126 -0.0250 -0.8574 -0.0099 -0.0002 -0.0001 -0.0017 -0.0001 0.0208 ( 50.00%) 0.7071* C 16 s( 26.34%)p 2.79( 73.61%)d 0.00( 0.04%) 0.0001 0.5132 -0.0078 0.0014 -0.0082 -0.0070 -0.0126 -0.0250 0.8574 0.0099 -0.0002 0.0001 0.0017 -0.0001 0.0208 25. (1.98299) BD ( 1) C 15 - H 19 ( 62.02%) 0.7875* C 15 s( 23.55%)p 3.24( 76.39%)d 0.00( 0.07%) 0.0001 -0.4852 -0.0042 0.0012 0.8102 -0.0115 0.1295 0.0194 -0.3003 -0.0064 -0.0052 0.0147 0.0022 -0.0186 0.0087 ( 37.98%) 0.6163* H 19 s(100.00%) -1.0000 -0.0019 26. (1.98346) BD ( 1) C 15 - H 20 ( 62.58%) 0.7911* C 15 s( 24.02%)p 3.16( 75.91%)d 0.00( 0.06%) 0.0001 -0.4901 -0.0011 0.0010 -0.5063 0.0185 0.6431 0.0019 -0.2979 -0.0039 0.0185 -0.0090 0.0117 0.0038 0.0083 ( 37.42%) 0.6117* H 20 s(100.00%) -1.0000 -0.0012 27. (1.98299) BD ( 1) C 16 - H 17 ( 62.02%) 0.7875* C 16 s( 23.55%)p 3.24( 76.39%)d 0.00( 0.07%) 0.0001 -0.4852 -0.0042 0.0012 0.8102 -0.0115 0.1295 0.0194 0.3003 0.0064 -0.0052 -0.0147 -0.0022 -0.0186 0.0087 ( 37.98%) 0.6163* H 17 s(100.00%) -1.0000 -0.0019 28. (1.98346) BD ( 1) C 16 - H 18 ( 62.58%) 0.7911* C 16 s( 24.02%)p 3.16( 75.91%)d 0.00( 0.06%) 0.0001 -0.4901 -0.0011 0.0010 -0.5063 0.0185 0.6431 0.0019 0.2979 0.0039 0.0185 0.0090 -0.0117 0.0038 0.0083 ( 37.42%) 0.6117* H 18 s(100.00%) -1.0000 -0.0012 29. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 -0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 30. (1.99901) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 31. (1.99901) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99918) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 33. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 34. (1.99908) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 35. (1.99934) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0001 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99971) CR ( 1) O 8 s(100.00%) 1.0000 0.0003 -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 37. (1.99934) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 38. (1.99977) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 39. (1.99977) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 40. (1.99932) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0004 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 41. (1.99932) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0004 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 42. (1.96372) LP ( 1) O 8 s( 39.84%)p 1.51( 60.09%)d 0.00( 0.06%) -0.0002 0.6312 -0.0030 0.0005 0.2258 0.0007 0.7416 0.0008 -0.0000 -0.0000 -0.0110 0.0000 0.0000 0.0166 0.0156 43. (1.71556) LP ( 2) O 8 s( 0.01%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0074 -0.0008 -0.0004 -0.9576 -0.0011 0.2853 0.0001 -0.0000 -0.0000 0.0329 0.0000 0.0000 0.0219 0.0003 44. (1.97623) LP ( 1) O 10 s( 56.45%)p 0.77( 43.49%)d 0.00( 0.06%) -0.0005 0.7513 0.0074 0.0005 0.0969 -0.0000 0.2801 0.0003 0.5892 0.0025 -0.0033 -0.0052 -0.0151 0.0044 -0.0171 45. (1.82896) LP ( 2) O 10 s( 0.07%)p99.99( 99.65%)d 4.33( 0.28%) -0.0001 0.0255 0.0017 0.0004 -0.2662 -0.0018 -0.8645 -0.0074 0.4222 0.0041 0.0123 0.0098 0.0327 -0.0169 -0.0351 46. (1.97623) LP ( 1) O 11 s( 56.45%)p 0.77( 43.49%)d 0.00( 0.06%) -0.0005 0.7513 0.0074 0.0005 0.0969 -0.0000 0.2801 0.0003 -0.5892 -0.0025 -0.0033 0.0052 0.0151 0.0044 -0.0171 47. (1.82896) LP ( 2) O 11 s( 0.07%)p99.99( 99.65%)d 4.33( 0.28%) -0.0001 0.0255 0.0017 0.0004 -0.2662 -0.0018 -0.8645 -0.0074 -0.4222 -0.0041 0.0123 -0.0098 -0.0327 -0.0169 -0.0351 48. (0.00378) RY*( 1) C 1 s( 2.36%)p38.11( 89.92%)d 3.27( 7.72%) -0.0000 0.0378 0.1489 0.0023 0.0054 -0.3794 -0.0028 -0.2294 0.0439 0.8371 0.0051 0.0554 0.0194 0.0303 0.2699 49. (0.00276) RY*( 2) C 1 s( 0.87%)p99.99( 93.00%)d 7.01( 6.12%) 0.0000 -0.0149 0.0917 -0.0103 0.0193 -0.8036 0.0018 -0.3223 -0.0216 -0.4238 0.0168 0.0973 0.0054 0.1481 -0.1718 50. (0.00144) RY*( 3) C 1 s( 0.65%)p99.99( 96.61%)d 4.18( 2.74%) -0.0000 -0.0098 0.0803 -0.0017 -0.0096 0.4021 0.0156 -0.8948 -0.0033 -0.0581 -0.0082 -0.1017 0.1183 0.0261 -0.0477 51. (0.00064) RY*( 4) C 1 s( 80.01%)p 0.05( 3.84%)d 0.20( 16.15%) 0.0000 -0.0052 0.8944 -0.0092 -0.0013 0.0878 0.0032 0.1340 -0.0019 -0.1128 0.1557 -0.2492 -0.1420 0.1940 0.1315 52. (0.00060) RY*( 5) C 1 s( 0.43%)p 0.40( 0.17%)d99.99( 99.40%) 0.0000 -0.0009 0.0652 -0.0025 0.0048 0.0326 -0.0102 -0.0191 0.0013 -0.0125 -0.9102 0.0469 -0.3517 0.1944 0.0435 53. (0.00036) RY*( 6) C 1 s( 11.11%)p 0.04( 0.39%)d 7.97( 88.50%) 0.0000 -0.0004 0.3328 0.0177 0.0118 -0.0371 0.0026 -0.0238 -0.0039 -0.0423 -0.1868 0.2957 0.0953 -0.8633 -0.0913 54. (0.00016) RY*( 7) C 1 s( 2.20%)p 1.08( 2.39%)d43.29( 95.41%) 0.0000 0.0033 0.1484 -0.0029 -0.0018 0.0141 -0.0238 0.1484 -0.0044 0.0329 -0.2915 0.0271 0.8924 0.2353 -0.1285 55. (0.00010) RY*( 8) C 1 s( 1.96%)p 2.02( 3.96%)d48.04( 94.08%) -0.0000 0.0004 0.1398 0.0050 -0.0277 0.1934 0.0024 -0.0022 -0.0040 0.0372 0.1628 0.8868 -0.1035 0.3149 -0.1344 56. (0.00002) RY*( 9) C 1 s( 99.95%)p 0.00( 0.01%)d 0.00( 0.05%) 57. (0.00002) RY*(10) C 1 s( 0.67%)p14.49( 9.70%)d99.99( 89.63%) 58. (0.00365) RY*( 1) C 2 s( 2.20%)p39.63( 87.02%)d 4.91( 10.79%) 0.0000 -0.0291 0.1453 -0.0011 0.0302 0.8873 0.0036 0.1754 -0.0172 -0.2254 -0.0250 0.3166 0.0430 -0.0257 0.0671 59. (0.00263) RY*( 2) C 2 s( 13.29%)p 6.44( 85.56%)d 0.09( 1.15%) 0.0000 0.0077 0.3630 -0.0328 0.0266 -0.2937 0.0056 0.0622 0.0449 -0.8733 -0.0486 -0.0165 -0.0320 0.0099 0.0879 60. (0.00214) RY*( 3) C 2 s( 0.08%)p99.99( 86.90%)d99.99( 13.02%) 0.0000 -0.0015 0.0276 -0.0079 0.0105 0.1457 -0.0257 -0.9118 0.0052 -0.1247 0.2925 -0.0172 0.1771 -0.1138 0.0081 61. (0.00077) RY*( 4) C 2 s( 81.59%)p 0.15( 12.43%)d 0.07( 5.98%) -0.0000 -0.0006 0.8973 0.1031 -0.0067 0.0239 -0.0061 -0.0275 0.0060 0.3505 0.0246 -0.1707 -0.0278 0.1146 -0.1271 62. (0.00010) RY*( 5) C 2 s( 7.35%)p 0.16( 1.21%)d12.44( 91.45%) 0.0000 -0.0009 0.0673 0.2626 -0.0109 0.0030 -0.0016 0.0003 -0.0234 0.1066 -0.1192 -0.1764 -0.0470 -0.4123 0.8348 63. (0.00006) RY*( 6) C 2 s( 0.08%)p99.99( 8.66%)d99.99( 91.26%) 64. (0.00002) RY*( 7) C 2 s( 2.00%)p 6.16( 12.34%)d42.75( 85.66%) 65. (0.00003) RY*( 8) C 2 s( 22.27%)p 0.04( 0.79%)d 3.46( 76.95%) 66. (0.00001) RY*( 9) C 2 s( 71.22%)p 0.01( 0.91%)d 0.39( 27.88%) 67. (0.00002) RY*(10) C 2 s( 0.05%)p82.08( 4.28%)d99.99( 95.67%) 68. (0.00365) RY*( 1) C 3 s( 2.20%)p39.63( 87.02%)d 4.91( 10.79%) -0.0000 -0.0291 0.1453 -0.0011 0.0302 0.8873 0.0036 0.1754 0.0172 0.2254 -0.0250 -0.3166 -0.0430 -0.0257 0.0671 69. (0.00263) RY*( 2) C 3 s( 13.29%)p 6.44( 85.56%)d 0.09( 1.15%) -0.0000 0.0077 0.3630 -0.0328 0.0266 -0.2937 0.0056 0.0622 -0.0449 0.8733 -0.0486 0.0165 0.0320 0.0099 0.0879 70. (0.00214) RY*( 3) C 3 s( 0.08%)p99.99( 86.90%)d99.99( 13.02%) -0.0000 -0.0015 0.0276 -0.0079 0.0105 0.1457 -0.0257 -0.9118 -0.0052 0.1247 0.2925 0.0172 -0.1771 -0.1138 0.0081 71. (0.00077) RY*( 4) C 3 s( 81.59%)p 0.15( 12.43%)d 0.07( 5.98%) 0.0000 -0.0006 0.8973 0.1031 -0.0067 0.0239 -0.0061 -0.0275 -0.0060 -0.3505 0.0246 0.1707 0.0278 0.1146 -0.1271 72. (0.00010) RY*( 5) C 3 s( 7.35%)p 0.16( 1.21%)d12.44( 91.45%) 0.0000 -0.0009 0.0673 0.2626 -0.0109 0.0030 -0.0016 0.0003 0.0234 -0.1066 -0.1192 0.1764 0.0470 -0.4123 0.8348 73. (0.00006) RY*( 6) C 3 s( 0.08%)p99.99( 8.66%)d99.99( 91.26%) 74. (0.00002) RY*( 7) C 3 s( 2.00%)p 6.16( 12.34%)d42.75( 85.66%) 75. (0.00003) RY*( 8) C 3 s( 22.27%)p 0.04( 0.79%)d 3.46( 76.95%) 76. (0.00001) RY*( 9) C 3 s( 71.22%)p 0.01( 0.91%)d 0.39( 27.88%) 77. (0.00002) RY*(10) C 3 s( 0.05%)p82.08( 4.28%)d99.99( 95.67%) 78. (0.00378) RY*( 1) C 4 s( 2.36%)p38.11( 89.92%)d 3.27( 7.72%) -0.0000 0.0378 0.1489 0.0023 0.0054 -0.3794 -0.0028 -0.2294 -0.0439 -0.8371 0.0051 -0.0554 -0.0194 0.0303 0.2699 79. (0.00276) RY*( 2) C 4 s( 0.87%)p99.99( 93.00%)d 7.01( 6.12%) -0.0000 -0.0149 0.0917 -0.0103 0.0193 -0.8036 0.0018 -0.3223 0.0216 0.4238 0.0168 -0.0973 -0.0054 0.1481 -0.1718 80. (0.00144) RY*( 3) C 4 s( 0.65%)p99.99( 96.61%)d 4.18( 2.74%) 0.0000 -0.0098 0.0803 -0.0017 -0.0096 0.4021 0.0156 -0.8948 0.0033 0.0581 -0.0082 0.1017 -0.1183 0.0261 -0.0477 81. (0.00064) RY*( 4) C 4 s( 80.01%)p 0.05( 3.84%)d 0.20( 16.15%) 0.0000 -0.0052 0.8944 -0.0092 -0.0013 0.0878 0.0032 0.1340 0.0019 0.1128 0.1557 0.2492 0.1420 0.1940 0.1315 82. (0.00060) RY*( 5) C 4 s( 0.43%)p 0.40( 0.17%)d99.99( 99.40%) -0.0000 -0.0009 0.0652 -0.0025 0.0048 0.0326 -0.0102 -0.0191 -0.0013 0.0125 -0.9102 -0.0469 0.3517 0.1944 0.0435 83. (0.00036) RY*( 6) C 4 s( 11.11%)p 0.04( 0.39%)d 7.97( 88.50%) -0.0000 -0.0004 0.3328 0.0177 0.0118 -0.0371 0.0026 -0.0238 0.0039 0.0423 -0.1868 -0.2957 -0.0953 -0.8633 -0.0913 84. (0.00016) RY*( 7) C 4 s( 2.20%)p 1.08( 2.39%)d43.29( 95.41%) -0.0000 0.0033 0.1484 -0.0029 -0.0018 0.0141 -0.0238 0.1484 0.0044 -0.0329 -0.2915 -0.0271 -0.8924 0.2353 -0.1285 85. (0.00010) RY*( 8) C 4 s( 1.96%)p 2.02( 3.96%)d48.04( 94.08%) 0.0000 0.0004 0.1398 0.0050 -0.0277 0.1934 0.0024 -0.0022 0.0040 -0.0372 0.1628 -0.8868 0.1035 0.3149 -0.1344 86. (0.00002) RY*( 9) C 4 s( 99.95%)p 0.00( 0.01%)d 0.00( 0.05%) 87. (0.00002) RY*(10) C 4 s( 0.67%)p14.49( 9.70%)d99.99( 89.63%) 88. (0.00426) RY*( 1) C 5 s( 0.45%)p99.99( 93.85%)d12.79( 5.71%) 0.0000 -0.0251 0.0591 -0.0184 -0.0260 -0.6966 -0.0097 -0.5602 0.0089 0.3722 0.0255 0.1216 0.0512 -0.1974 -0.0076 89. (0.00282) RY*( 2) C 5 s( 2.37%)p39.92( 94.68%)d 1.24( 2.94%) 0.0000 -0.0134 0.1522 -0.0192 -0.0129 0.0349 0.0040 0.5078 -0.0166 0.8290 0.0198 0.0832 -0.0814 0.0776 0.0974 90. (0.00203) RY*( 3) C 5 s( 0.32%)p99.99( 91.92%)d24.06( 7.76%) -0.0000 -0.0118 0.0524 0.0185 -0.0054 -0.6650 0.0042 0.5762 0.0184 -0.3804 -0.0540 0.1825 -0.1881 0.0659 0.0403 91. (0.00096) RY*( 4) C 5 s( 92.18%)p 0.02( 1.95%)d 0.06( 5.86%) -0.0000 0.0042 0.9600 0.0164 0.0055 0.0299 -0.0025 -0.0716 -0.0061 -0.1160 0.0472 -0.0813 0.1142 0.1539 -0.1143 92. (0.00039) RY*( 5) C 5 s( 1.89%)p 0.26( 0.50%)d51.70( 97.62%) 0.0000 -0.0009 0.1370 -0.0100 -0.0048 0.0491 -0.0046 0.0501 -0.0019 -0.0001 -0.0606 -0.3861 -0.6004 -0.6696 -0.1209 93. (0.00028) RY*( 6) C 5 s( 1.00%)p 7.17( 7.14%)d92.18( 91.86%) -0.0000 0.0062 0.0903 0.0421 0.0018 0.1361 0.0048 -0.2195 0.0151 -0.0670 0.3778 0.3806 -0.5549 0.1566 0.5464 94. (0.00022) RY*( 7) C 5 s( 1.38%)p 1.68( 2.32%)d69.71( 96.30%) -0.0000 0.0050 0.1127 0.0328 -0.0061 0.0366 -0.0079 0.1211 0.0177 -0.0824 -0.1137 0.0173 0.4644 -0.5065 0.6910 95. (0.00011) RY*( 8) C 5 s( 0.80%)p 4.57( 3.66%)d99.99( 95.54%) 0.0000 0.0065 0.0891 0.0056 -0.0116 0.1530 0.0154 -0.1130 -0.0034 0.0068 -0.8210 0.4971 -0.1766 -0.0243 -0.0488 96. (0.00008) RY*( 9) C 5 s( 7.75%)p 0.49( 3.80%)d11.41( 88.44%) 97. (0.00003) RY*(10) C 5 s( 91.97%)p 0.00( 0.26%)d 0.08( 7.78%) 98. (0.00426) RY*( 1) C 6 s( 0.45%)p99.99( 93.85%)d12.79( 5.71%) 0.0000 -0.0251 0.0591 -0.0184 -0.0260 -0.6966 -0.0097 -0.5602 -0.0089 -0.3722 0.0255 -0.1216 -0.0512 -0.1974 -0.0076 99. (0.00282) RY*( 2) C 6 s( 2.37%)p39.92( 94.68%)d 1.24( 2.94%) 0.0000 -0.0134 0.1522 -0.0192 -0.0129 0.0349 0.0040 0.5078 0.0166 -0.8290 0.0198 -0.0832 0.0814 0.0776 0.0974 100. (0.00203) RY*( 3) C 6 s( 0.32%)p99.99( 91.92%)d24.06( 7.76%) 0.0000 -0.0118 0.0524 0.0185 -0.0054 -0.6650 0.0042 0.5762 -0.0184 0.3804 -0.0540 -0.1825 0.1881 0.0659 0.0403 101. (0.00096) RY*( 4) C 6 s( 92.18%)p 0.02( 1.95%)d 0.06( 5.86%) -0.0000 0.0042 0.9600 0.0164 0.0055 0.0299 -0.0025 -0.0716 0.0061 0.1160 0.0472 0.0813 -0.1142 0.1539 -0.1143 102. (0.00039) RY*( 5) C 6 s( 1.89%)p 0.26( 0.50%)d51.70( 97.62%) 0.0000 -0.0009 0.1370 -0.0100 -0.0048 0.0491 -0.0046 0.0501 0.0019 0.0001 -0.0606 0.3861 0.6004 -0.6696 -0.1209 103. (0.00028) RY*( 6) C 6 s( 1.00%)p 7.17( 7.14%)d92.18( 91.86%) -0.0000 0.0062 0.0903 0.0421 0.0018 0.1361 0.0048 -0.2195 -0.0151 0.0670 0.3778 -0.3806 0.5549 0.1566 0.5464 104. (0.00022) RY*( 7) C 6 s( 1.38%)p 1.68( 2.32%)d69.71( 96.30%) -0.0000 0.0050 0.1127 0.0328 -0.0061 0.0366 -0.0079 0.1211 -0.0177 0.0824 -0.1137 -0.0173 -0.4644 -0.5065 0.6910 105. (0.00011) RY*( 8) C 6 s( 0.80%)p 4.57( 3.66%)d99.99( 95.54%) 0.0000 0.0065 0.0891 0.0056 -0.0116 0.1530 0.0154 -0.1130 0.0034 -0.0068 -0.8210 -0.4971 0.1766 -0.0243 -0.0488 106. (0.00008) RY*( 9) C 6 s( 7.75%)p 0.49( 3.80%)d11.41( 88.44%) 107. (0.00003) RY*(10) C 6 s( 91.97%)p 0.00( 0.26%)d 0.08( 7.78%) 108. (0.01846) RY*( 1) C 7 s( 19.48%)p 4.12( 80.34%)d 0.01( 0.19%) 0.0000 0.0608 0.4315 -0.0697 0.0103 -0.1793 0.0336 -0.4454 -0.0370 0.7551 0.0178 -0.0081 -0.0304 -0.0198 0.0128 109. (0.01036) RY*( 2) C 7 s( 0.62%)p99.99( 71.90%)d44.61( 27.48%) 0.0000 0.0182 0.0756 0.0105 0.0164 -0.2235 0.0509 -0.6495 0.0358 -0.4930 0.0810 -0.0959 -0.3225 -0.1084 -0.3785 110. (0.00262) RY*( 3) C 7 s( 11.38%)p 0.78( 8.89%)d 7.00( 79.73%) -0.0000 -0.0036 0.3368 0.0205 -0.0295 -0.1868 0.0163 -0.0210 -0.0288 -0.2271 -0.0781 -0.5660 0.6832 -0.0237 0.0592 111. (0.00252) RY*( 4) C 7 s( 4.19%)p 4.01( 16.80%)d18.85( 79.01%) -0.0000 0.0029 0.1924 -0.0700 0.0248 0.0954 -0.0152 -0.3063 -0.0249 -0.2522 -0.0396 0.7338 0.4241 0.0676 0.2560 112. (0.00232) RY*( 5) C 7 s( 18.30%)p 2.83( 51.87%)d 1.63( 29.83%) 0.0000 -0.0121 0.3978 0.1569 -0.0109 -0.5458 0.0319 0.4629 -0.0193 -0.0710 0.3573 0.2878 -0.0552 0.1018 -0.2728 113. (0.00173) RY*( 6) C 7 s( 17.73%)p 2.22( 39.44%)d 2.42( 42.83%) 0.0000 -0.0031 0.4090 0.1000 0.0282 0.6084 0.0137 0.1502 -0.0248 0.0100 -0.0941 0.0697 0.0476 -0.3868 -0.5125 114. (0.00056) RY*( 7) C 7 s( 41.89%)p 0.09( 3.73%)d 1.30( 54.37%) 0.0000 -0.0058 0.4331 0.4810 0.0120 0.0857 0.0174 0.0400 0.0095 -0.1669 -0.4081 -0.0753 -0.3940 0.2337 0.4020 115. (0.00017) RY*( 8) C 7 s( 73.42%)p 0.09( 6.60%)d 0.27( 19.98%) -0.0000 0.0230 -0.3597 0.7774 -0.0013 -0.0737 -0.0051 -0.1612 -0.0004 0.1859 -0.0946 0.0951 0.2881 0.1115 -0.2938 116. (0.00007) RY*( 9) C 7 s( 1.08%)p17.77( 19.26%)d73.52( 79.66%) 117. (0.00002) RY*(10) C 7 s( 11.95%)p 0.15( 1.75%)d 7.22( 86.30%) 118. (0.00188) RY*( 1) O 8 s( 65.13%)p 0.53( 34.73%)d 0.00( 0.13%) -0.0000 -0.0044 0.8059 0.0429 0.0010 0.0847 0.0067 0.5832 0.0000 0.0000 0.0155 -0.0000 -0.0000 -0.0323 0.0074 119. (0.00136) RY*( 2) O 8 s( 30.60%)p 1.83( 55.99%)d 0.44( 13.41%) -0.0000 0.0142 0.5459 -0.0882 -0.0000 -0.0745 0.0027 -0.7446 0.0000 -0.0000 0.0958 -0.0000 -0.0000 -0.1622 -0.3140 120. (0.00081) RY*( 3) O 8 s( 0.01%)p 1.00( 99.35%)d 0.01( 0.65%) 0.0000 -0.0027 -0.0025 0.0066 -0.0011 0.9869 -0.0004 -0.1398 -0.0000 0.0000 -0.0105 0.0000 0.0000 0.0211 0.0770 121. (0.00052) RY*( 4) O 8 s( 0.00%)p 1.00( 80.66%)d 0.24( 19.34%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0063 0.8981 0.0000 0.1283 0.4207 -0.0000 0.0000 122. (0.00019) RY*( 5) O 8 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0020 -0.0301 -0.0000 0.9722 -0.2324 0.0000 0.0000 123. (0.00009) RY*( 6) O 8 s( 42.21%)p 0.15( 6.15%)d 1.22( 51.65%) 124. (0.00010) RY*( 7) O 8 s( 0.00%)p 1.00( 19.35%)d 4.17( 80.65%) 125. (0.00003) RY*( 8) O 8 s( 1.44%)p 1.82( 2.62%)d66.76( 95.95%) 126. (0.00001) RY*( 9) O 8 s( 31.40%)p 0.03( 1.08%)d 2.15( 67.52%) 127. (0.00002) RY*(10) O 8 s( 29.25%)p 0.01( 0.33%)d 2.41( 70.43%) 128. (0.01846) RY*( 1) C 9 s( 19.48%)p 4.12( 80.34%)d 0.01( 0.19%) 0.0000 0.0608 0.4315 -0.0697 0.0103 -0.1793 0.0336 -0.4454 0.0370 -0.7551 0.0178 0.0081 0.0304 -0.0198 0.0128 129. (0.01036) RY*( 2) C 9 s( 0.62%)p99.99( 71.90%)d44.61( 27.48%) 0.0000 0.0182 0.0756 0.0105 0.0164 -0.2235 0.0509 -0.6495 -0.0358 0.4930 0.0810 0.0959 0.3225 -0.1084 -0.3785 130. (0.00262) RY*( 3) C 9 s( 11.38%)p 0.78( 8.89%)d 7.00( 79.73%) -0.0000 -0.0036 0.3368 0.0205 -0.0295 -0.1868 0.0163 -0.0210 0.0288 0.2271 -0.0781 0.5660 -0.6832 -0.0237 0.0592 131. (0.00252) RY*( 4) C 9 s( 4.19%)p 4.01( 16.80%)d18.85( 79.01%) -0.0000 0.0029 0.1924 -0.0700 0.0248 0.0954 -0.0152 -0.3063 0.0249 0.2522 -0.0396 -0.7338 -0.4241 0.0676 0.2560 132. (0.00232) RY*( 5) C 9 s( 18.30%)p 2.83( 51.87%)d 1.63( 29.83%) 0.0000 -0.0121 0.3978 0.1569 -0.0109 -0.5458 0.0319 0.4629 0.0193 0.0710 0.3573 -0.2878 0.0552 0.1018 -0.2728 133. (0.00173) RY*( 6) C 9 s( 17.73%)p 2.22( 39.44%)d 2.42( 42.83%) 0.0000 -0.0031 0.4090 0.1000 0.0282 0.6084 0.0137 0.1502 0.0248 -0.0100 -0.0941 -0.0697 -0.0476 -0.3868 -0.5125 134. (0.00056) RY*( 7) C 9 s( 41.89%)p 0.09( 3.73%)d 1.30( 54.37%) 0.0000 -0.0058 0.4331 0.4810 0.0120 0.0857 0.0174 0.0400 -0.0095 0.1669 -0.4081 0.0753 0.3940 0.2337 0.4020 135. (0.00017) RY*( 8) C 9 s( 73.42%)p 0.09( 6.60%)d 0.27( 19.98%) -0.0000 0.0230 -0.3597 0.7774 -0.0013 -0.0737 -0.0051 -0.1612 0.0004 -0.1859 -0.0946 -0.0951 -0.2881 0.1115 -0.2938 136. (0.00007) RY*( 9) C 9 s( 1.08%)p17.77( 19.26%)d73.52( 79.66%) 137. (0.00002) RY*(10) C 9 s( 11.95%)p 0.15( 1.75%)d 7.22( 86.30%) 138. (0.00174) RY*( 1) O 10 s( 3.13%)p30.58( 95.85%)d 0.32( 1.01%) -0.0000 0.0057 0.1595 -0.0765 -0.0043 0.2070 -0.0136 0.8172 -0.0036 -0.4976 -0.0123 -0.0238 -0.0926 0.0244 -0.0156 139. (0.00082) RY*( 2) O 10 s( 75.62%)p 0.30( 22.75%)d 0.02( 1.63%) 0.0000 0.0059 0.8696 0.0042 -0.0008 -0.0251 0.0001 -0.3522 -0.0177 -0.3202 -0.0464 0.0206 0.0766 0.0389 -0.0795 140. (0.00053) RY*( 3) O 10 s( 0.56%)p99.99( 95.00%)d 7.88( 4.44%) 0.0000 0.0006 0.0739 -0.0132 -0.0052 -0.9463 0.0020 0.2328 -0.0023 0.0151 0.1738 -0.0026 0.0090 0.1168 -0.0214 141. (0.00019) RY*( 4) O 10 s( 23.57%)p 0.07( 1.55%)d 3.18( 74.88%) 0.0000 -0.0203 0.0629 0.4810 0.0052 0.0172 0.0146 0.1107 0.0508 0.0126 0.0031 0.1715 0.4978 0.0196 0.6864 142. (0.00009) RY*( 5) O 10 s( 29.68%)p 2.04( 60.40%)d 0.33( 9.92%) 143. (0.00004) RY*( 6) O 10 s( 1.75%)p 3.24( 5.66%)d53.06( 92.59%) 144. (0.00000) RY*( 7) O 10 s( 1.99%)p 0.65( 1.29%)d48.71( 96.72%) 145. (0.00001) RY*( 8) O 10 s( 60.03%)p 0.23( 13.94%)d 0.43( 26.03%) 146. (0.00001) RY*( 9) O 10 s( 3.21%)p 0.39( 1.25%)d29.79( 95.54%) 147. (0.00001) RY*(10) O 10 s( 0.50%)p 6.73( 3.36%)d99.99( 96.14%) 148. (0.00174) RY*( 1) O 11 s( 3.13%)p30.58( 95.85%)d 0.32( 1.01%) -0.0000 0.0057 0.1595 -0.0765 -0.0043 0.2070 -0.0136 0.8172 0.0036 0.4976 -0.0123 0.0238 0.0926 0.0244 -0.0156 149. (0.00082) RY*( 2) O 11 s( 75.62%)p 0.30( 22.75%)d 0.02( 1.63%) 0.0000 0.0059 0.8696 0.0042 -0.0008 -0.0251 0.0001 -0.3522 0.0177 0.3202 -0.0464 -0.0206 -0.0766 0.0389 -0.0795 150. (0.00053) RY*( 3) O 11 s( 0.56%)p99.99( 95.00%)d 7.88( 4.44%) 0.0000 0.0006 0.0739 -0.0132 -0.0052 -0.9463 0.0020 0.2328 0.0023 -0.0151 0.1738 0.0026 -0.0090 0.1168 -0.0214 151. (0.00019) RY*( 4) O 11 s( 23.57%)p 0.07( 1.55%)d 3.18( 74.88%) -0.0000 -0.0203 0.0629 0.4810 0.0052 0.0172 0.0146 0.1107 -0.0508 -0.0126 0.0031 -0.1715 -0.4978 0.0196 0.6864 152. (0.00009) RY*( 5) O 11 s( 29.68%)p 2.04( 60.40%)d 0.33( 9.92%) 153. (0.00004) RY*( 6) O 11 s( 1.75%)p 3.24( 5.66%)d53.06( 92.59%) 154. (0.00000) RY*( 7) O 11 s( 1.99%)p 0.65( 1.29%)d48.71( 96.72%) 155. (0.00001) RY*( 8) O 11 s( 60.03%)p 0.23( 13.94%)d 0.43( 26.03%) 156. (0.00001) RY*( 9) O 11 s( 3.21%)p 0.39( 1.25%)d29.79( 95.54%) 157. (0.00001) RY*(10) O 11 s( 0.50%)p 6.73( 3.36%)d99.99( 96.14%) 158. (0.00143) RY*( 1) H 12 s(100.00%) -0.0030 1.0000 159. (0.00143) RY*( 1) H 13 s(100.00%) -0.0030 1.0000 160. (0.00173) RY*( 1) H 14 s(100.00%) -0.0032 1.0000 161. (0.00413) RY*( 1) C 15 s( 0.20%)p99.99( 93.54%)d31.01( 6.26%) 0.0000 -0.0061 0.0445 0.0015 0.0277 0.8737 -0.0146 -0.4134 0.0010 0.0105 0.1528 -0.1317 0.0660 0.1310 0.0201 162. (0.00183) RY*( 2) C 15 s( 2.53%)p32.54( 82.48%)d 5.91( 14.99%) 0.0000 -0.0253 0.1567 -0.0116 -0.0033 -0.2891 -0.0146 -0.5613 -0.0024 0.6527 0.0089 0.1604 0.3224 0.0161 0.1410 163. (0.00095) RY*( 3) C 15 s( 5.59%)p16.29( 91.03%)d 0.61( 3.38%) -0.0000 -0.0079 0.2357 -0.0163 0.0041 -0.2672 0.0113 -0.5819 0.0169 -0.7070 0.0114 0.0480 0.0987 -0.0734 -0.1275 164. (0.00061) RY*( 4) C 15 s( 86.29%)p 0.05( 4.66%)d 0.10( 9.05%) -0.0000 0.0040 0.9280 0.0403 -0.0000 0.0601 0.0028 0.1705 -0.0133 0.1169 -0.0403 -0.0864 -0.2694 -0.0850 -0.0401 165. (0.00032) RY*( 5) C 15 s( 0.11%)p 2.27( 0.25%)d99.99( 99.65%) -0.0000 -0.0006 0.0225 0.0239 0.0040 -0.0493 0.0007 -0.0001 -0.0030 0.0016 0.5261 0.5926 -0.3323 0.4896 -0.1355 166. (0.00013) RY*( 6) C 15 s( 0.28%)p16.60( 4.60%)d99.99( 95.13%) -0.0000 0.0053 0.0507 -0.0132 -0.0083 0.1030 0.0062 0.0319 0.0242 -0.1834 -0.1941 0.3915 -0.0703 -0.0637 0.8668 167. (0.00005) RY*( 7) C 15 s( 2.55%)p 5.22( 13.33%)d32.93( 84.12%) 168. (0.00003) RY*( 8) C 15 s( 14.97%)p 0.39( 5.80%)d 5.29( 79.23%) 169. (0.00001) RY*( 9) C 15 s( 86.91%)p 0.02( 1.88%)d 0.13( 11.21%) 170. (0.00001) RY*(10) C 15 s( 0.67%)p 3.85( 2.57%)d99.99( 96.77%) 171. (0.00413) RY*( 1) C 16 s( 0.20%)p99.99( 93.54%)d31.01( 6.26%) 0.0000 -0.0061 0.0445 0.0015 0.0277 0.8737 -0.0146 -0.4134 -0.0010 -0.0105 0.1528 0.1317 -0.0660 0.1310 0.0201 172. (0.00183) RY*( 2) C 16 s( 2.53%)p32.54( 82.48%)d 5.91( 14.99%) 0.0000 -0.0253 0.1567 -0.0116 -0.0033 -0.2891 -0.0146 -0.5613 0.0024 -0.6527 0.0089 -0.1604 -0.3224 0.0161 0.1410 173. (0.00095) RY*( 3) C 16 s( 5.59%)p16.29( 91.03%)d 0.61( 3.38%) -0.0000 -0.0079 0.2357 -0.0163 0.0041 -0.2672 0.0113 -0.5819 -0.0169 0.7070 0.0114 -0.0480 -0.0987 -0.0734 -0.1275 174. (0.00061) RY*( 4) C 16 s( 86.29%)p 0.05( 4.66%)d 0.10( 9.05%) -0.0000 0.0040 0.9280 0.0403 -0.0000 0.0601 0.0028 0.1705 0.0133 -0.1169 -0.0403 0.0864 0.2694 -0.0850 -0.0401 175. (0.00032) RY*( 5) C 16 s( 0.11%)p 2.27( 0.25%)d99.99( 99.65%) -0.0000 -0.0006 0.0225 0.0239 0.0040 -0.0493 0.0007 -0.0001 0.0030 -0.0016 0.5261 -0.5926 0.3323 0.4896 -0.1355 176. (0.00013) RY*( 6) C 16 s( 0.28%)p16.60( 4.60%)d99.99( 95.13%) -0.0000 0.0053 0.0507 -0.0132 -0.0083 0.1030 0.0062 0.0319 -0.0242 0.1834 -0.1941 -0.3915 0.0703 -0.0637 0.8668 177. (0.00005) RY*( 7) C 16 s( 2.55%)p 5.22( 13.33%)d32.93( 84.12%) 178. (0.00003) RY*( 8) C 16 s( 14.97%)p 0.39( 5.80%)d 5.29( 79.23%) 179. (0.00001) RY*( 9) C 16 s( 86.91%)p 0.02( 1.88%)d 0.13( 11.21%) 180. (0.00001) RY*(10) C 16 s( 0.67%)p 3.85( 2.57%)d99.99( 96.77%) 181. (0.00127) RY*( 1) H 17 s(100.00%) -0.0019 1.0000 182. (0.00105) RY*( 1) H 18 s(100.00%) -0.0012 1.0000 183. (0.00127) RY*( 1) H 19 s(100.00%) -0.0019 1.0000 184. (0.00105) RY*( 1) H 20 s(100.00%) -0.0012 1.0000 185. (0.00077) RY*( 1) H 21 s(100.00%) -0.0022 1.0000 186. (0.00077) RY*( 1) H 22 s(100.00%) -0.0022 1.0000 187. (0.00173) RY*( 1) H 23 s(100.00%) -0.0032 1.0000 188. (0.02111) BD*( 1) C 1 - C 2 ( 48.71%) 0.6979* C 1 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) -0.0001 -0.5083 0.0010 -0.0007 -0.7843 -0.0243 -0.1414 0.0004 -0.3230 0.0333 -0.0062 -0.0150 -0.0031 -0.0143 0.0050 ( 51.29%) -0.7162* C 2 s( 31.17%)p 2.21( 68.78%)d 0.00( 0.05%) 0.0000 -0.5582 -0.0113 -0.0008 0.7195 -0.0203 0.1219 -0.0008 0.3913 0.0407 -0.0053 -0.0111 -0.0017 -0.0168 0.0045 189. (0.03079) BD*( 1) C 1 - C 6 ( 51.63%) 0.7185* C 1 s( 23.59%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0003 0.4857 -0.0001 0.0012 -0.5420 -0.0149 0.6264 0.0086 0.2759 -0.0327 -0.0155 -0.0089 0.0103 -0.0029 -0.0061 ( 48.37%) -0.6955* C 6 s( 26.74%)p 2.74( 73.23%)d 0.00( 0.03%) 0.0001 0.5171 -0.0004 0.0016 0.5436 -0.0160 -0.5858 0.0024 -0.3047 -0.0245 -0.0130 -0.0069 0.0068 0.0019 -0.0064 190. (0.02186) BD*( 1) C 1 - C 16 ( 48.82%) 0.6987* C 1 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%) 0.0000 -0.5004 -0.0009 -0.0007 0.2982 -0.0001 0.7658 0.0152 -0.2683 0.0391 -0.0100 0.0053 0.0124 0.0100 0.0049 ( 51.18%) -0.7154* C 16 s( 25.99%)p 2.85( 73.97%)d 0.00( 0.04%) -0.0004 -0.5098 -0.0002 -0.0015 -0.2929 -0.0014 -0.7539 0.0101 0.2910 0.0272 -0.0107 0.0037 0.0096 0.0125 0.0072 191. (0.01390) BD*( 1) C 1 - H 23 ( 36.13%) 0.6011* C 1 s( 25.32%)p 2.95( 74.62%)d 0.00( 0.06%) -0.0001 0.5032 -0.0009 -0.0018 0.0274 0.0027 0.0149 -0.0037 -0.8631 0.0149 -0.0000 -0.0008 -0.0019 -0.0001 0.0248 ( 63.87%) -0.7992* H 23 s(100.00%) 1.0000 0.0032 192. (0.01249) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 37.15%)p 1.69( 62.81%)d 0.00( 0.04%) 0.0000 -0.6093 0.0150 -0.0030 -0.0410 -0.0420 -0.0080 -0.0062 -0.7898 -0.0293 -0.0002 0.0026 0.0001 -0.0012 -0.0198 ( 50.00%) -0.7071* C 3 s( 37.15%)p 1.69( 62.81%)d 0.00( 0.04%) 0.0000 -0.6093 0.0150 -0.0030 -0.0410 -0.0420 -0.0080 -0.0062 0.7898 0.0293 -0.0002 -0.0026 -0.0001 -0.0012 -0.0198 193. (0.05278) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0019 0.0049 0.0001 -0.1682 0.0057 0.9851 -0.0243 0.0003 -0.0011 -0.0030 -0.0045 0.0261 0.0004 -0.0004 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0019 0.0049 0.0001 -0.1682 0.0057 0.9851 -0.0243 -0.0003 0.0011 -0.0030 0.0045 -0.0261 0.0004 -0.0004 194. (0.01466) BD*( 1) C 2 - H 22 ( 37.46%) 0.6120* C 2 s( 31.56%)p 2.17( 68.39%)d 0.00( 0.05%) 0.0003 -0.5617 -0.0024 0.0030 -0.6710 0.0058 -0.1159 0.0010 0.4693 -0.0053 -0.0046 0.0178 0.0030 -0.0125 0.0005 ( 62.54%) -0.7908* H 22 s(100.00%) -1.0000 -0.0022 195. (0.02111) BD*( 1) C 3 - C 4 ( 51.29%) 0.7162* C 3 s( 31.17%)p 2.21( 68.78%)d 0.00( 0.05%) -0.0000 0.5582 0.0113 0.0008 -0.7195 0.0203 -0.1219 0.0008 0.3913 0.0407 0.0053 -0.0111 -0.0017 0.0168 -0.0045 ( 48.71%) -0.6979* C 4 s( 25.84%)p 2.87( 74.11%)d 0.00( 0.05%) 0.0001 0.5083 -0.0010 0.0007 0.7843 0.0243 0.1414 -0.0004 -0.3230 0.0333 0.0062 -0.0150 -0.0031 0.0143 -0.0050 196. (0.01466) BD*( 1) C 3 - H 21 ( 37.46%) 0.6120* C 3 s( 31.56%)p 2.17( 68.39%)d 0.00( 0.05%) 0.0003 -0.5617 -0.0024 0.0030 -0.6710 0.0058 -0.1159 0.0010 -0.4693 0.0053 -0.0046 -0.0178 -0.0030 -0.0125 0.0005 ( 62.54%) -0.7908* H 21 s(100.00%) -1.0000 -0.0022 197. (0.03079) BD*( 1) C 4 - C 5 ( 51.63%) 0.7185* C 4 s( 23.59%)p 3.24( 76.36%)d 0.00( 0.05%) 0.0003 0.4857 -0.0001 0.0012 -0.5420 -0.0149 0.6264 0.0086 -0.2759 0.0327 -0.0155 0.0089 -0.0103 -0.0029 -0.0061 ( 48.37%) -0.6955* C 5 s( 26.74%)p 2.74( 73.23%)d 0.00( 0.03%) 0.0001 0.5171 -0.0004 0.0016 0.5436 -0.0160 -0.5858 0.0024 0.3047 0.0245 -0.0130 0.0069 -0.0068 0.0019 -0.0064 198. (0.01390) BD*( 1) C 4 - H 14 ( 36.13%) 0.6011* C 4 s( 25.32%)p 2.95( 74.62%)d 0.00( 0.06%) 0.0001 -0.5032 0.0009 0.0018 -0.0274 -0.0027 -0.0149 0.0037 -0.8631 0.0149 0.0000 -0.0008 -0.0019 0.0001 -0.0248 ( 63.87%) -0.7992* H 14 s(100.00%) -1.0000 -0.0032 199. (0.02186) BD*( 1) C 4 - C 15 ( 48.82%) 0.6987* C 4 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%) 0.0000 -0.5004 -0.0009 -0.0007 0.2982 -0.0001 0.7658 0.0152 0.2683 -0.0391 -0.0100 -0.0053 -0.0124 0.0100 0.0049 ( 51.18%) -0.7154* C 15 s( 25.99%)p 2.85( 73.97%)d 0.00( 0.04%) -0.0004 -0.5098 -0.0002 -0.0015 -0.2929 -0.0014 -0.7539 0.0101 -0.2910 -0.0272 -0.0107 -0.0037 -0.0096 0.0125 0.0072 200. (0.02314) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.05%) -0.0000 0.5057 -0.0048 0.0012 -0.0344 -0.0297 -0.0330 -0.0033 -0.8606 -0.0078 0.0006 -0.0011 -0.0036 -0.0012 0.0212 ( 50.00%) -0.7071* C 6 s( 25.57%)p 2.91( 74.38%)d 0.00( 0.05%) -0.0000 0.5057 -0.0048 0.0012 -0.0344 -0.0297 -0.0330 -0.0033 0.8606 0.0078 0.0006 0.0011 0.0036 -0.0012 0.0212 201. (0.07517) BD*( 1) C 5 - C 9 ( 47.69%) 0.6906* C 5 s( 23.47%)p 3.26( 76.47%)d 0.00( 0.06%) -0.0000 -0.4844 -0.0025 0.0001 -0.2612 0.0168 -0.7977 0.0027 -0.2438 -0.0181 -0.0122 -0.0018 -0.0084 0.0172 0.0115 ( 52.31%) -0.7233* C 9 s( 39.76%)p 1.51( 60.18%)d 0.00( 0.06%) -0.0002 -0.6294 -0.0378 -0.0044 0.2304 0.0075 0.7270 -0.0089 0.1391 -0.0269 -0.0076 -0.0043 -0.0148 0.0103 0.0141 202. (0.01641) BD*( 1) C 5 - H 13 ( 35.91%) 0.5992* C 5 s( 24.11%)p 3.15( 75.83%)d 0.00( 0.06%) -0.0003 0.4910 -0.0006 -0.0012 -0.7962 0.0069 -0.1364 0.0047 0.3252 0.0002 0.0025 -0.0156 -0.0013 0.0170 -0.0073 ( 64.09%) -0.8006* H 13 s(100.00%) 1.0000 0.0030 203. (0.07517) BD*( 1) C 6 - C 7 ( 47.69%) 0.6906* C 6 s( 23.47%)p 3.26( 76.47%)d 0.00( 0.06%) -0.0000 -0.4844 -0.0025 0.0001 -0.2612 0.0168 -0.7977 0.0027 0.2438 0.0181 -0.0122 0.0018 0.0084 0.0172 0.0115 ( 52.31%) -0.7233* C 7 s( 39.76%)p 1.51( 60.18%)d 0.00( 0.06%) -0.0002 -0.6294 -0.0378 -0.0044 0.2304 0.0075 0.7270 -0.0089 -0.1391 0.0269 -0.0076 0.0043 0.0148 0.0103 0.0141 204. (0.01641) BD*( 1) C 6 - H 12 ( 35.91%) 0.5992* C 6 s( 24.11%)p 3.15( 75.83%)d 0.00( 0.06%) -0.0003 0.4910 -0.0006 -0.0012 -0.7962 0.0069 -0.1364 0.0047 -0.3252 -0.0002 0.0025 0.0156 0.0013 0.0170 -0.0073 ( 64.09%) -0.8006* H 12 s(100.00%) 1.0000 0.0030 205. (0.12442) BD*( 1) C 7 - O 8 ( 69.80%) 0.8355* C 7 s( 25.73%)p 2.88( 73.98%)d 0.01( 0.29%) -0.0002 0.5072 -0.0052 -0.0079 0.1516 0.0175 0.5175 0.0489 0.6680 0.0032 0.0050 0.0125 0.0434 -0.0085 0.0274 ( 30.20%) -0.5495* O 8 s( 30.06%)p 2.32( 69.87%)d 0.00( 0.07%) -0.0002 0.5483 -0.0018 -0.0006 -0.1235 0.0028 -0.4287 0.0104 -0.7067 -0.0058 0.0083 0.0063 0.0211 -0.0132 0.0022 206. (0.01514) BD*( 1) C 7 - O 11 ( 66.08%) 0.8129* C 7 s( 34.41%)p 1.90( 65.49%)d 0.00( 0.11%) -0.0002 0.5841 -0.0542 -0.0035 0.1500 0.0098 0.3185 0.0327 -0.7262 -0.0480 0.0012 -0.0093 -0.0235 0.0004 0.0208 ( 33.92%) -0.5824* O 11 s( 43.39%)p 1.30( 56.21%)d 0.01( 0.40%) 0.0000 0.6586 -0.0135 -0.0012 -0.0651 0.0005 -0.2956 0.0013 0.6859 -0.0096 0.0035 -0.0117 -0.0398 -0.0055 0.0470 207. (0.17336) BD*( 2) C 7 - O 11 ( 67.68%) 0.8227* C 7 s( 0.05%)p99.99( 99.78%)d 3.47( 0.17%) 0.0000 -0.0216 0.0051 0.0009 0.9479 -0.0318 -0.3105 0.0119 0.0419 0.0015 0.0144 -0.0353 0.0126 0.0099 -0.0019 ( 32.32%) -0.5685* O 11 s( 0.06%)p99.99( 99.58%)d 6.21( 0.36%) 0.0000 -0.0240 0.0015 0.0003 0.9549 -0.0104 -0.2894 0.0029 -0.0110 0.0005 -0.0204 0.0522 -0.0150 -0.0150 -0.0004 208. (0.12442) BD*( 1) O 8 - C 9 ( 30.20%) 0.5495* O 8 s( 30.06%)p 2.32( 69.87%)d 0.00( 0.07%) 0.0002 -0.5483 0.0018 0.0006 0.1235 -0.0028 0.4287 -0.0104 -0.7067 -0.0058 -0.0083 0.0063 0.0211 0.0132 -0.0022 ( 69.80%) -0.8355* C 9 s( 25.73%)p 2.88( 73.98%)d 0.01( 0.29%) 0.0002 -0.5072 0.0052 0.0079 -0.1516 -0.0175 -0.5175 -0.0489 0.6680 0.0032 -0.0050 0.0125 0.0434 0.0085 -0.0274 209. (0.01514) BD*( 1) C 9 - O 10 ( 66.08%) 0.8129* C 9 s( 34.41%)p 1.90( 65.49%)d 0.00( 0.11%) -0.0002 0.5841 -0.0542 -0.0035 0.1500 0.0098 0.3185 0.0327 0.7262 0.0480 0.0012 0.0093 0.0235 0.0004 0.0208 ( 33.92%) -0.5824* O 10 s( 43.39%)p 1.30( 56.21%)d 0.01( 0.40%) 0.0000 0.6586 -0.0135 -0.0012 -0.0651 0.0005 -0.2956 0.0013 -0.6859 0.0096 0.0035 0.0117 0.0398 -0.0055 0.0470 210. (0.17336) BD*( 2) C 9 - O 10 ( 67.68%) 0.8227* C 9 s( 0.05%)p99.99( 99.78%)d 3.47( 0.17%) 0.0000 -0.0216 0.0051 0.0009 0.9479 -0.0318 -0.3105 0.0119 -0.0419 -0.0015 0.0144 0.0353 -0.0126 0.0099 -0.0019 ( 32.32%) -0.5685* O 10 s( 0.06%)p99.99( 99.58%)d 6.21( 0.36%) 0.0000 -0.0240 0.0015 0.0003 0.9549 -0.0104 -0.2894 0.0029 0.0110 -0.0005 -0.0204 -0.0522 0.0150 -0.0150 -0.0004 211. (0.01246) BD*( 1) C 15 - C 16 ( 50.00%) 0.7071* C 15 s( 26.34%)p 2.79( 73.61%)d 0.00( 0.04%) 0.0001 0.5132 -0.0078 0.0014 -0.0082 -0.0070 -0.0126 -0.0250 -0.8574 -0.0099 -0.0002 -0.0001 -0.0017 -0.0001 0.0208 ( 50.00%) -0.7071* C 16 s( 26.34%)p 2.79( 73.61%)d 0.00( 0.04%) 0.0001 0.5132 -0.0078 0.0014 -0.0082 -0.0070 -0.0126 -0.0250 0.8574 0.0099 -0.0002 0.0001 0.0017 -0.0001 0.0208 212. (0.01099) BD*( 1) C 15 - H 19 ( 37.98%) 0.6163* C 15 s( 23.55%)p 3.24( 76.39%)d 0.00( 0.07%) -0.0001 0.4852 0.0042 -0.0012 -0.8102 0.0115 -0.1295 -0.0194 0.3003 0.0064 0.0052 -0.0147 -0.0022 0.0186 -0.0087 ( 62.02%) -0.7875* H 19 s(100.00%) 1.0000 0.0019 213. (0.00911) BD*( 1) C 15 - H 20 ( 37.42%) 0.6117* C 15 s( 24.02%)p 3.16( 75.91%)d 0.00( 0.06%) -0.0001 0.4901 0.0011 -0.0010 0.5063 -0.0185 -0.6431 -0.0019 0.2979 0.0039 -0.0185 0.0090 -0.0117 -0.0038 -0.0083 ( 62.58%) -0.7911* H 20 s(100.00%) 1.0000 0.0012 214. (0.01099) BD*( 1) C 16 - H 17 ( 37.98%) 0.6163* C 16 s( 23.55%)p 3.24( 76.39%)d 0.00( 0.07%) -0.0001 0.4852 0.0042 -0.0012 -0.8102 0.0115 -0.1295 -0.0194 -0.3003 -0.0064 0.0052 0.0147 0.0022 0.0186 -0.0087 ( 62.02%) -0.7875* H 17 s(100.00%) 1.0000 0.0019 215. (0.00911) BD*( 1) C 16 - H 18 ( 37.42%) 0.6117* C 16 s( 24.02%)p 3.16( 75.91%)d 0.00( 0.06%) -0.0001 0.4901 0.0011 -0.0010 0.5063 -0.0185 -0.6431 -0.0019 -0.2979 -0.0039 -0.0185 -0.0090 0.0117 -0.0038 -0.0083 ( 62.58%) -0.7911* H 18 s(100.00%) 1.0000 0.0012 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 65.5 10.0 70.6 9.9 5.1 121.3 189.8 6.8 2. BD ( 1) C 1 - C 6 70.2 131.9 73.9 131.3 3.8 112.7 312.1 2.9 3. BD ( 1) C 1 - C 16 70.5 248.4 74.7 249.1 4.2 111.7 68.4 2.2 5. BD ( 1) C 2 - C 3 0.0 0.0 5.9 9.7 5.9 174.1 9.7 5.9 6. BD ( 2) C 2 - C 3 0.0 0.0 90.0 99.6 90.0 90.0 99.6 90.0 8. BD ( 1) C 3 - C 4 65.5 190.0 58.7 189.8 6.8 109.4 9.9 5.1 10. BD ( 1) C 4 - C 5 109.8 131.9 106.1 131.3 3.8 67.3 312.1 2.9 12. BD ( 1) C 4 - C 15 109.5 248.4 105.3 249.1 4.2 68.3 68.4 2.2 13. BD ( 1) C 5 - C 6 180.0 0.0 175.2 209.5 4.8 4.8 209.5 4.8 14. BD ( 1) C 5 - C 9 75.6 72.6 72.5 72.9 3.1 98.4 251.7 6.1 16. BD ( 1) C 6 - C 7 104.4 72.6 107.5 72.9 3.1 81.6 251.7 6.1 18. BD ( 1) C 7 - O 8 34.3 73.9 41.4 73.4 7.1 148.6 253.9 2.9 19. BD ( 1) C 7 - O 11 155.8 70.6 153.5 65.5 3.1 24.0 257.6 2.9 20. BD ( 2) C 7 - O 11 155.8 70.6 92.6 161.9 88.2 89.4 163.1 88.4 21. BD ( 1) O 8 - C 9 34.3 253.9 31.4 253.9 2.9 138.6 73.4 7.1 22. BD ( 1) C 9 - O 10 24.2 70.6 26.5 65.5 3.1 156.0 257.6 2.9 23. BD ( 2) C 9 - O 10 24.2 70.6 87.4 161.9 88.2 90.6 163.1 88.4 24. BD ( 1) C 15 - C 16 180.0 0.0 177.3 247.9 2.7 2.7 247.9 2.7 25. BD ( 1) C 15 - H 19 69.0 189.4 69.3 190.6 1.1 -- -- -- 27. BD ( 1) C 16 - H 17 111.0 189.4 110.7 190.6 1.1 -- -- -- 42. LP ( 1) O 8 -- -- 90.0 73.0 -- -- -- -- 43. LP ( 2) O 8 -- -- 90.0 163.4 -- -- -- -- 44. LP ( 1) O 10 -- -- 26.6 70.9 -- -- -- -- 45. LP ( 2) O 10 -- -- 65.0 252.9 -- -- -- -- 46. LP ( 1) O 11 -- -- 153.4 70.9 -- -- -- -- 47. LP ( 2) O 11 -- -- 115.0 252.9 -- -- -- -- 205. BD*( 1) C 7 - O 8 34.3 73.9 41.4 73.4 7.1 148.6 253.9 2.9 207. BD*( 2) C 7 - O 11 155.8 70.6 92.6 161.9 88.2 89.4 163.1 88.4 208. BD*( 1) O 8 - C 9 34.3 253.9 31.4 253.9 2.9 138.6 73.4 7.1 210. BD*( 2) C 9 - O 10 24.2 70.6 87.4 161.9 88.2 90.6 163.1 88.4 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 / 68. RY*( 1) C 3 1.09 1.94 0.041 1. BD ( 1) C 1 - C 2 / 69. RY*( 2) C 3 1.06 1.37 0.034 1. BD ( 1) C 1 - C 2 / 98. RY*( 1) C 6 1.11 1.77 0.040 1. BD ( 1) C 1 - C 2 /171. RY*( 1) C 16 0.53 1.72 0.027 1. BD ( 1) C 1 - C 2 /189. BD*( 1) C 1 - C 6 0.64 0.95 0.022 1. BD ( 1) C 1 - C 2 /190. BD*( 1) C 1 - C 16 0.70 0.96 0.023 1. BD ( 1) C 1 - C 2 /191. BD*( 1) C 1 - H 23 0.79 1.09 0.026 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 2 - C 3 1.99 1.27 0.045 1. BD ( 1) C 1 - C 2 /196. BD*( 1) C 3 - H 21 4.16 1.09 0.060 1. BD ( 1) C 1 - C 2 /204. BD*( 1) C 6 - H 12 1.71 1.05 0.038 1. BD ( 1) C 1 - C 2 /214. BD*( 1) C 16 - H 17 1.63 1.06 0.037 2. BD ( 1) C 1 - C 6 / 60. RY*( 3) C 2 0.71 1.40 0.028 2. BD ( 1) C 1 - C 6 / 90. RY*( 3) C 5 1.02 1.48 0.035 2. BD ( 1) C 1 - C 6 /108. RY*( 1) C 7 0.58 1.35 0.025 2. BD ( 1) C 1 - C 6 /171. RY*( 1) C 16 0.95 1.70 0.036 2. BD ( 1) C 1 - C 6 /188. BD*( 1) C 1 - C 2 0.61 1.00 0.022 2. BD ( 1) C 1 - C 6 /191. BD*( 1) C 1 - H 23 0.64 1.07 0.023 2. BD ( 1) C 1 - C 6 /193. BD*( 2) C 2 - C 3 1.81 0.64 0.030 2. BD ( 1) C 1 - C 6 /194. BD*( 1) C 2 - H 22 1.24 1.07 0.033 2. BD ( 1) C 1 - C 6 /200. BD*( 1) C 5 - C 6 0.99 0.95 0.028 2. BD ( 1) C 1 - C 6 /202. BD*( 1) C 5 - H 13 0.86 1.03 0.027 2. BD ( 1) C 1 - C 6 /203. BD*( 1) C 6 - C 7 0.69 0.96 0.023 2. BD ( 1) C 1 - C 6 /204. BD*( 1) C 6 - H 12 0.75 1.03 0.025 2. BD ( 1) C 1 - C 6 /205. BD*( 1) C 7 - O 8 1.06 0.90 0.028 2. BD ( 1) C 1 - C 6 /207. BD*( 2) C 7 - O 11 2.63 0.60 0.037 2. BD ( 1) C 1 - C 6 /215. BD*( 1) C 16 - H 18 1.55 1.05 0.036 3. BD ( 1) C 1 - C 16 / 59. RY*( 2) C 2 0.69 1.34 0.027 3. BD ( 1) C 1 - C 16 / 60. RY*( 3) C 2 0.59 1.39 0.026 3. BD ( 1) C 1 - C 16 / 99. RY*( 2) C 6 0.70 1.44 0.029 3. BD ( 1) C 1 - C 16 /163. RY*( 3) C 15 0.75 1.33 0.028 3. BD ( 1) C 1 - C 16 /188. BD*( 1) C 1 - C 2 0.83 0.99 0.026 3. BD ( 1) C 1 - C 16 /189. BD*( 1) C 1 - C 6 0.61 0.92 0.021 3. BD ( 1) C 1 - C 16 /191. BD*( 1) C 1 - H 23 0.72 1.06 0.025 3. BD ( 1) C 1 - C 16 /193. BD*( 2) C 2 - C 3 2.14 0.63 0.033 3. BD ( 1) C 1 - C 16 /194. BD*( 1) C 2 - H 22 1.27 1.06 0.033 3. BD ( 1) C 1 - C 16 /203. BD*( 1) C 6 - C 7 2.44 0.95 0.043 3. BD ( 1) C 1 - C 16 /212. BD*( 1) C 15 - H 19 0.65 1.03 0.023 3. BD ( 1) C 1 - C 16 /213. BD*( 1) C 15 - H 20 0.63 1.04 0.023 4. BD ( 1) C 1 - H 23 /188. BD*( 1) C 1 - C 2 0.53 0.92 0.020 4. BD ( 1) C 1 - H 23 /190. BD*( 1) C 1 - C 16 0.57 0.86 0.020 4. BD ( 1) C 1 - H 23 /192. BD*( 1) C 2 - C 3 2.14 1.17 0.045 4. BD ( 1) C 1 - H 23 /200. BD*( 1) C 5 - C 6 2.68 0.87 0.043 4. BD ( 1) C 1 - H 23 /211. BD*( 1) C 15 - C 16 2.43 0.87 0.041 5. BD ( 1) C 2 - C 3 / 48. RY*( 1) C 1 1.38 1.94 0.046 5. BD ( 1) C 2 - C 3 / 78. RY*( 1) C 4 1.38 1.94 0.046 5. BD ( 1) C 2 - C 3 /188. BD*( 1) C 1 - C 2 1.41 1.14 0.036 5. BD ( 1) C 2 - C 3 /191. BD*( 1) C 1 - H 23 1.13 1.20 0.033 5. BD ( 1) C 2 - C 3 /194. BD*( 1) C 2 - H 22 1.76 1.21 0.041 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 3 - C 4 1.41 1.14 0.036 5. BD ( 1) C 2 - C 3 /196. BD*( 1) C 3 - H 21 1.76 1.21 0.041 5. BD ( 1) C 2 - C 3 /198. BD*( 1) C 4 - H 14 1.13 1.20 0.033 6. BD ( 2) C 2 - C 3 /189. BD*( 1) C 1 - C 6 2.47 0.61 0.035 6. BD ( 2) C 2 - C 3 /190. BD*( 1) C 1 - C 16 2.15 0.62 0.033 6. BD ( 2) C 2 - C 3 /197. BD*( 1) C 4 - C 5 2.47 0.61 0.035 6. BD ( 2) C 2 - C 3 /199. BD*( 1) C 4 - C 15 2.15 0.62 0.033 6. BD ( 2) C 2 - C 3 /202. BD*( 1) C 5 - H 13 0.58 0.71 0.018 6. BD ( 2) C 2 - C 3 /204. BD*( 1) C 6 - H 12 0.58 0.71 0.018 6. BD ( 2) C 2 - C 3 /207. BD*( 2) C 7 - O 11 0.58 0.28 0.012 6. BD ( 2) C 2 - C 3 /210. BD*( 2) C 9 - O 10 0.58 0.28 0.012 6. BD ( 2) C 2 - C 3 /212. BD*( 1) C 15 - H 19 0.64 0.72 0.019 6. BD ( 2) C 2 - C 3 /214. BD*( 1) C 16 - H 17 0.64 0.72 0.019 7. BD ( 1) C 2 - H 22 / 48. RY*( 1) C 1 0.59 1.74 0.029 7. BD ( 1) C 2 - H 22 / 68. RY*( 1) C 3 1.17 1.86 0.042 7. BD ( 1) C 2 - H 22 /189. BD*( 1) C 1 - C 6 0.82 0.86 0.024 7. BD ( 1) C 2 - H 22 /190. BD*( 1) C 1 - C 16 0.72 0.88 0.022 7. BD ( 1) C 2 - H 22 /192. BD*( 1) C 2 - C 3 1.84 1.19 0.042 7. BD ( 1) C 2 - H 22 /195. BD*( 1) C 3 - C 4 3.79 0.94 0.053 8. BD ( 1) C 3 - C 4 / 58. RY*( 1) C 2 1.09 1.94 0.041 8. BD ( 1) C 3 - C 4 / 59. RY*( 2) C 2 1.06 1.37 0.034 8. BD ( 1) C 3 - C 4 / 88. RY*( 1) C 5 1.11 1.77 0.040 8. BD ( 1) C 3 - C 4 /161. RY*( 1) C 15 0.53 1.72 0.027 8. BD ( 1) C 3 - C 4 /192. BD*( 1) C 2 - C 3 1.99 1.27 0.045 8. BD ( 1) C 3 - C 4 /194. BD*( 1) C 2 - H 22 4.16 1.09 0.060 8. BD ( 1) C 3 - C 4 /197. BD*( 1) C 4 - C 5 0.64 0.95 0.022 8. BD ( 1) C 3 - C 4 /198. BD*( 1) C 4 - H 14 0.79 1.09 0.026 8. BD ( 1) C 3 - C 4 /199. BD*( 1) C 4 - C 15 0.70 0.96 0.023 8. BD ( 1) C 3 - C 4 /202. BD*( 1) C 5 - H 13 1.71 1.05 0.038 8. BD ( 1) C 3 - C 4 /212. BD*( 1) C 15 - H 19 1.63 1.06 0.037 9. BD ( 1) C 3 - H 21 / 58. RY*( 1) C 2 1.17 1.86 0.042 9. BD ( 1) C 3 - H 21 / 78. RY*( 1) C 4 0.59 1.74 0.029 9. BD ( 1) C 3 - H 21 /188. BD*( 1) C 1 - C 2 3.79 0.94 0.053 9. BD ( 1) C 3 - H 21 /192. BD*( 1) C 2 - C 3 1.84 1.19 0.042 9. BD ( 1) C 3 - H 21 /197. BD*( 1) C 4 - C 5 0.82 0.86 0.024 9. BD ( 1) C 3 - H 21 /199. BD*( 1) C 4 - C 15 0.72 0.88 0.022 10. BD ( 1) C 4 - C 5 / 70. RY*( 3) C 3 0.71 1.40 0.028 10. BD ( 1) C 4 - C 5 /100. RY*( 3) C 6 1.02 1.48 0.035 10. BD ( 1) C 4 - C 5 /128. RY*( 1) C 9 0.58 1.35 0.025 10. BD ( 1) C 4 - C 5 /161. RY*( 1) C 15 0.95 1.70 0.036 10. BD ( 1) C 4 - C 5 /193. BD*( 2) C 2 - C 3 1.81 0.64 0.030 10. BD ( 1) C 4 - C 5 /195. BD*( 1) C 3 - C 4 0.61 1.00 0.022 10. BD ( 1) C 4 - C 5 /196. BD*( 1) C 3 - H 21 1.24 1.07 0.033 10. BD ( 1) C 4 - C 5 /198. BD*( 1) C 4 - H 14 0.64 1.07 0.023 10. BD ( 1) C 4 - C 5 /200. BD*( 1) C 5 - C 6 0.99 0.95 0.028 10. BD ( 1) C 4 - C 5 /201. BD*( 1) C 5 - C 9 0.69 0.96 0.023 10. BD ( 1) C 4 - C 5 /202. BD*( 1) C 5 - H 13 0.75 1.03 0.025 10. BD ( 1) C 4 - C 5 /204. BD*( 1) C 6 - H 12 0.86 1.03 0.027 10. BD ( 1) C 4 - C 5 /208. BD*( 1) O 8 - C 9 1.06 0.90 0.028 10. BD ( 1) C 4 - C 5 /210. BD*( 2) C 9 - O 10 2.63 0.60 0.037 10. BD ( 1) C 4 - C 5 /213. BD*( 1) C 15 - H 20 1.55 1.05 0.036 11. BD ( 1) C 4 - H 14 /192. BD*( 1) C 2 - C 3 2.14 1.17 0.045 11. BD ( 1) C 4 - H 14 /195. BD*( 1) C 3 - C 4 0.53 0.92 0.020 11. BD ( 1) C 4 - H 14 /199. BD*( 1) C 4 - C 15 0.57 0.86 0.020 11. BD ( 1) C 4 - H 14 /200. BD*( 1) C 5 - C 6 2.68 0.87 0.043 11. BD ( 1) C 4 - H 14 /211. BD*( 1) C 15 - C 16 2.43 0.87 0.041 12. BD ( 1) C 4 - C 15 / 69. RY*( 2) C 3 0.69 1.34 0.027 12. BD ( 1) C 4 - C 15 / 70. RY*( 3) C 3 0.59 1.39 0.026 12. BD ( 1) C 4 - C 15 / 89. RY*( 2) C 5 0.70 1.44 0.029 12. BD ( 1) C 4 - C 15 /173. RY*( 3) C 16 0.75 1.33 0.028 12. BD ( 1) C 4 - C 15 /193. BD*( 2) C 2 - C 3 2.14 0.63 0.033 12. BD ( 1) C 4 - C 15 /195. BD*( 1) C 3 - C 4 0.83 0.99 0.026 12. BD ( 1) C 4 - C 15 /196. BD*( 1) C 3 - H 21 1.27 1.06 0.033 12. BD ( 1) C 4 - C 15 /197. BD*( 1) C 4 - C 5 0.61 0.92 0.021 12. BD ( 1) C 4 - C 15 /198. BD*( 1) C 4 - H 14 0.72 1.06 0.025 12. BD ( 1) C 4 - C 15 /201. BD*( 1) C 5 - C 9 2.44 0.95 0.043 12. BD ( 1) C 4 - C 15 /214. BD*( 1) C 16 - H 17 0.65 1.03 0.023 12. BD ( 1) C 4 - C 15 /215. BD*( 1) C 16 - H 18 0.63 1.04 0.023 13. BD ( 1) C 5 - C 6 / 49. RY*( 2) C 1 0.57 1.55 0.027 13. BD ( 1) C 5 - C 6 / 79. RY*( 2) C 4 0.57 1.55 0.027 13. BD ( 1) C 5 - C 6 /189. BD*( 1) C 1 - C 6 0.82 0.95 0.025 13. BD ( 1) C 5 - C 6 /191. BD*( 1) C 1 - H 23 1.45 1.09 0.036 13. BD ( 1) C 5 - C 6 /197. BD*( 1) C 4 - C 5 0.82 0.95 0.025 13. BD ( 1) C 5 - C 6 /198. BD*( 1) C 4 - H 14 1.45 1.09 0.036 13. BD ( 1) C 5 - C 6 /202. BD*( 1) C 5 - H 13 0.89 1.06 0.027 13. BD ( 1) C 5 - C 6 /204. BD*( 1) C 6 - H 12 0.89 1.06 0.027 13. BD ( 1) C 5 - C 6 /205. BD*( 1) C 7 - O 8 0.82 0.92 0.025 13. BD ( 1) C 5 - C 6 /206. BD*( 1) C 7 - O 11 4.23 1.24 0.065 13. BD ( 1) C 5 - C 6 /208. BD*( 1) O 8 - C 9 0.82 0.92 0.025 13. BD ( 1) C 5 - C 6 /209. BD*( 1) C 9 - O 10 4.23 1.24 0.065 14. BD ( 1) C 5 - C 9 / 78. RY*( 1) C 4 0.52 1.86 0.028 14. BD ( 1) C 5 - C 9 / 98. RY*( 1) C 6 0.50 1.81 0.027 14. BD ( 1) C 5 - C 9 /138. RY*( 1) O 10 1.60 1.92 0.050 14. BD ( 1) C 5 - C 9 /189. BD*( 1) C 1 - C 6 0.77 0.99 0.025 14. BD ( 1) C 5 - C 9 /197. BD*( 1) C 4 - C 5 0.74 0.99 0.024 14. BD ( 1) C 5 - C 9 /199. BD*( 1) C 4 - C 15 1.56 1.01 0.035 14. BD ( 1) C 5 - C 9 /200. BD*( 1) C 5 - C 6 0.63 1.02 0.023 14. BD ( 1) C 5 - C 9 /202. BD*( 1) C 5 - H 13 0.52 1.10 0.021 14. BD ( 1) C 5 - C 9 /203. BD*( 1) C 6 - C 7 0.74 1.02 0.025 14. BD ( 1) C 5 - C 9 /204. BD*( 1) C 6 - H 12 0.86 1.10 0.027 14. BD ( 1) C 5 - C 9 /209. BD*( 1) C 9 - O 10 0.98 1.28 0.032 15. BD ( 1) C 5 - H 13 / 98. RY*( 1) C 6 0.58 1.68 0.028 15. BD ( 1) C 5 - H 13 /189. BD*( 1) C 1 - C 6 0.97 0.86 0.026 15. BD ( 1) C 5 - H 13 /195. BD*( 1) C 3 - C 4 2.38 0.93 0.042 15. BD ( 1) C 5 - H 13 /200. BD*( 1) C 5 - C 6 0.55 0.88 0.020 15. BD ( 1) C 5 - H 13 /203. BD*( 1) C 6 - C 7 0.59 0.89 0.021 15. BD ( 1) C 5 - H 13 /208. BD*( 1) O 8 - C 9 1.28 0.83 0.030 15. BD ( 1) C 5 - H 13 /210. BD*( 2) C 9 - O 10 4.18 0.53 0.043 16. BD ( 1) C 6 - C 7 / 48. RY*( 1) C 1 0.52 1.86 0.028 16. BD ( 1) C 6 - C 7 / 88. RY*( 1) C 5 0.50 1.81 0.027 16. BD ( 1) C 6 - C 7 /148. RY*( 1) O 11 1.60 1.92 0.050 16. BD ( 1) C 6 - C 7 /189. BD*( 1) C 1 - C 6 0.74 0.99 0.024 16. BD ( 1) C 6 - C 7 /190. BD*( 1) C 1 - C 16 1.56 1.01 0.035 16. BD ( 1) C 6 - C 7 /197. BD*( 1) C 4 - C 5 0.77 0.99 0.025 16. BD ( 1) C 6 - C 7 /200. BD*( 1) C 5 - C 6 0.63 1.02 0.023 16. BD ( 1) C 6 - C 7 /201. BD*( 1) C 5 - C 9 0.74 1.02 0.025 16. BD ( 1) C 6 - C 7 /202. BD*( 1) C 5 - H 13 0.86 1.10 0.027 16. BD ( 1) C 6 - C 7 /204. BD*( 1) C 6 - H 12 0.52 1.10 0.021 16. BD ( 1) C 6 - C 7 /206. BD*( 1) C 7 - O 11 0.98 1.28 0.032 17. BD ( 1) C 6 - H 12 / 88. RY*( 1) C 5 0.58 1.68 0.028 17. BD ( 1) C 6 - H 12 /188. BD*( 1) C 1 - C 2 2.38 0.93 0.042 17. BD ( 1) C 6 - H 12 /197. BD*( 1) C 4 - C 5 0.97 0.86 0.026 17. BD ( 1) C 6 - H 12 /200. BD*( 1) C 5 - C 6 0.55 0.88 0.020 17. BD ( 1) C 6 - H 12 /201. BD*( 1) C 5 - C 9 0.59 0.89 0.021 17. BD ( 1) C 6 - H 12 /205. BD*( 1) C 7 - O 8 1.28 0.83 0.030 17. BD ( 1) C 6 - H 12 /207. BD*( 2) C 7 - O 11 4.18 0.53 0.043 18. BD ( 1) C 7 - O 8 / 99. RY*( 2) C 6 0.52 1.75 0.027 18. BD ( 1) C 7 - O 8 /129. RY*( 2) C 9 1.38 2.14 0.049 18. BD ( 1) C 7 - O 8 /133. RY*( 6) C 9 0.75 2.40 0.038 18. BD ( 1) C 7 - O 8 /189. BD*( 1) C 1 - C 6 0.53 1.22 0.023 18. BD ( 1) C 7 - O 8 /209. BD*( 1) C 9 - O 10 3.47 1.51 0.065 19. BD ( 1) C 7 - O 11 /108. RY*( 1) C 7 1.60 1.87 0.049 19. BD ( 1) C 7 - O 11 /203. BD*( 1) C 6 - C 7 1.24 1.48 0.039 19. BD ( 1) C 7 - O 11 /208. BD*( 1) O 8 - C 9 1.07 1.43 0.036 20. BD ( 2) C 7 - O 11 /189. BD*( 1) C 1 - C 6 1.07 0.73 0.025 20. BD ( 2) C 7 - O 11 /204. BD*( 1) C 6 - H 12 0.90 0.84 0.025 20. BD ( 2) C 7 - O 11 /207. BD*( 2) C 7 - O 11 0.50 0.40 0.013 21. BD ( 1) O 8 - C 9 / 89. RY*( 2) C 5 0.52 1.75 0.027 21. BD ( 1) O 8 - C 9 /109. RY*( 2) C 7 1.38 2.14 0.049 21. BD ( 1) O 8 - C 9 /113. RY*( 6) C 7 0.75 2.40 0.038 21. BD ( 1) O 8 - C 9 /197. BD*( 1) C 4 - C 5 0.53 1.22 0.023 21. BD ( 1) O 8 - C 9 /206. BD*( 1) C 7 - O 11 3.47 1.51 0.065 22. BD ( 1) C 9 - O 10 /128. RY*( 1) C 9 1.60 1.87 0.049 22. BD ( 1) C 9 - O 10 /201. BD*( 1) C 5 - C 9 1.24 1.48 0.039 22. BD ( 1) C 9 - O 10 /205. BD*( 1) C 7 - O 8 1.07 1.43 0.036 23. BD ( 2) C 9 - O 10 /197. BD*( 1) C 4 - C 5 1.07 0.73 0.025 23. BD ( 2) C 9 - O 10 /202. BD*( 1) C 5 - H 13 0.90 0.84 0.025 23. BD ( 2) C 9 - O 10 /210. BD*( 2) C 9 - O 10 0.50 0.40 0.013 24. BD ( 1) C 15 - C 16 / 49. RY*( 2) C 1 0.54 1.52 0.026 24. BD ( 1) C 15 - C 16 / 79. RY*( 2) C 4 0.54 1.52 0.026 24. BD ( 1) C 15 - C 16 /191. BD*( 1) C 1 - H 23 1.69 1.06 0.038 24. BD ( 1) C 15 - C 16 /198. BD*( 1) C 4 - H 14 1.69 1.06 0.038 24. BD ( 1) C 15 - C 16 /213. BD*( 1) C 15 - H 20 0.55 1.04 0.021 24. BD ( 1) C 15 - C 16 /215. BD*( 1) C 16 - H 18 0.55 1.04 0.021 25. BD ( 1) C 15 - H 19 /171. RY*( 1) C 16 0.72 1.61 0.031 25. BD ( 1) C 15 - H 19 /190. BD*( 1) C 1 - C 16 0.86 0.85 0.024 25. BD ( 1) C 15 - H 19 /195. BD*( 1) C 3 - C 4 2.62 0.91 0.044 25. BD ( 1) C 15 - H 19 /215. BD*( 1) C 16 - H 18 0.72 0.96 0.024 26. BD ( 1) C 15 - H 20 /171. RY*( 1) C 16 0.73 1.61 0.031 26. BD ( 1) C 15 - H 20 /190. BD*( 1) C 1 - C 16 0.85 0.85 0.024 26. BD ( 1) C 15 - H 20 /197. BD*( 1) C 4 - C 5 2.70 0.84 0.043 26. BD ( 1) C 15 - H 20 /214. BD*( 1) C 16 - H 17 0.75 0.95 0.024 27. BD ( 1) C 16 - H 17 /161. RY*( 1) C 15 0.72 1.61 0.031 27. BD ( 1) C 16 - H 17 /188. BD*( 1) C 1 - C 2 2.62 0.91 0.044 27. BD ( 1) C 16 - H 17 /199. BD*( 1) C 4 - C 15 0.86 0.85 0.024 27. BD ( 1) C 16 - H 17 /213. BD*( 1) C 15 - H 20 0.72 0.96 0.024 28. BD ( 1) C 16 - H 18 /161. RY*( 1) C 15 0.73 1.61 0.031 28. BD ( 1) C 16 - H 18 /189. BD*( 1) C 1 - C 6 2.70 0.84 0.043 28. BD ( 1) C 16 - H 18 /199. BD*( 1) C 4 - C 15 0.85 0.85 0.024 28. BD ( 1) C 16 - H 18 /212. BD*( 1) C 15 - H 19 0.75 0.95 0.024 29. CR ( 1) C 1 /100. RY*( 3) C 6 0.95 10.96 0.091 29. CR ( 1) C 1 /173. RY*( 3) C 16 1.01 10.82 0.093 30. CR ( 1) C 2 / 49. RY*( 2) C 1 1.36 10.98 0.109 30. CR ( 1) C 2 / 69. RY*( 2) C 3 3.01 10.80 0.161 30. CR ( 1) C 2 /192. BD*( 1) C 2 - C 3 1.18 10.70 0.101 30. CR ( 1) C 2 /195. BD*( 1) C 3 - C 4 0.63 10.45 0.073 30. CR ( 1) C 2 /196. BD*( 1) C 3 - H 21 0.98 10.53 0.091 31. CR ( 1) C 3 / 59. RY*( 2) C 2 3.01 10.80 0.161 31. CR ( 1) C 3 / 79. RY*( 2) C 4 1.36 10.98 0.109 31. CR ( 1) C 3 /188. BD*( 1) C 1 - C 2 0.63 10.45 0.073 31. CR ( 1) C 3 /192. BD*( 1) C 2 - C 3 1.18 10.70 0.101 31. CR ( 1) C 3 /194. BD*( 1) C 2 - H 22 0.98 10.53 0.091 32. CR ( 1) C 4 / 90. RY*( 3) C 5 0.95 10.96 0.091 32. CR ( 1) C 4 /163. RY*( 3) C 15 1.01 10.82 0.093 33. CR ( 1) C 5 / 80. RY*( 3) C 4 1.21 10.84 0.102 33. CR ( 1) C 5 / 99. RY*( 2) C 6 1.01 10.94 0.094 33. CR ( 1) C 5 /128. RY*( 1) C 9 0.59 10.83 0.072 33. CR ( 1) C 5 /129. RY*( 2) C 9 0.76 11.33 0.083 33. CR ( 1) C 5 /209. BD*( 1) C 9 - O 10 0.90 10.70 0.088 34. CR ( 1) C 6 / 50. RY*( 3) C 1 1.21 10.84 0.102 34. CR ( 1) C 6 / 89. RY*( 2) C 5 1.01 10.94 0.094 34. CR ( 1) C 6 /108. RY*( 1) C 7 0.59 10.83 0.072 34. CR ( 1) C 6 /109. RY*( 2) C 7 0.76 11.33 0.083 34. CR ( 1) C 6 /206. BD*( 1) C 7 - O 11 0.90 10.70 0.088 35. CR ( 1) C 7 / 99. RY*( 2) C 6 0.62 11.07 0.074 35. CR ( 1) C 7 /205. BD*( 1) C 7 - O 8 0.83 10.52 0.086 35. CR ( 1) C 7 /208. BD*( 1) O 8 - C 9 0.82 10.52 0.086 36. CR ( 1) O 8 /109. RY*( 2) C 7 2.16 20.26 0.187 36. CR ( 1) O 8 /129. RY*( 2) C 9 2.16 20.26 0.187 37. CR ( 1) C 9 / 89. RY*( 2) C 5 0.62 11.07 0.074 37. CR ( 1) C 9 /205. BD*( 1) C 7 - O 8 0.82 10.52 0.086 37. CR ( 1) C 9 /208. BD*( 1) O 8 - C 9 0.83 10.52 0.086 38. CR ( 1) O 10 /128. RY*( 1) C 9 6.71 19.63 0.325 38. CR ( 1) O 10 /201. BD*( 1) C 5 - C 9 0.83 19.25 0.115 39. CR ( 1) O 11 /108. RY*( 1) C 7 6.71 19.63 0.325 39. CR ( 1) O 11 /203. BD*( 1) C 6 - C 7 0.83 19.25 0.115 40. CR ( 1) C 15 / 80. RY*( 3) C 4 0.58 10.82 0.071 40. CR ( 1) C 15 /173. RY*( 3) C 16 0.54 10.81 0.068 41. CR ( 1) C 16 / 50. RY*( 3) C 1 0.58 10.82 0.071 41. CR ( 1) C 16 /163. RY*( 3) C 15 0.54 10.81 0.068 42. LP ( 1) O 8 /109. RY*( 2) C 7 2.59 1.84 0.062 42. LP ( 1) O 8 /129. RY*( 2) C 9 2.59 1.84 0.062 42. LP ( 1) O 8 /201. BD*( 1) C 5 - C 9 4.35 0.95 0.058 42. LP ( 1) O 8 /203. BD*( 1) C 6 - C 7 4.35 0.95 0.058 42. LP ( 1) O 8 /206. BD*( 1) C 7 - O 11 1.05 1.21 0.032 42. LP ( 1) O 8 /209. BD*( 1) C 9 - O 10 1.05 1.21 0.032 43. LP ( 2) O 8 /110. RY*( 3) C 7 1.03 2.38 0.048 43. LP ( 2) O 8 /111. RY*( 4) C 7 0.53 2.44 0.035 43. LP ( 2) O 8 /130. RY*( 3) C 9 1.03 2.38 0.048 43. LP ( 2) O 8 /131. RY*( 4) C 9 0.53 2.44 0.035 43. LP ( 2) O 8 /207. BD*( 2) C 7 - O 11 36.98 0.34 0.103 43. LP ( 2) O 8 /210. BD*( 2) C 9 - O 10 36.98 0.34 0.103 44. LP ( 1) O 10 /128. RY*( 1) C 9 18.55 1.44 0.146 44. LP ( 1) O 10 /201. BD*( 1) C 5 - C 9 3.20 1.05 0.052 44. LP ( 1) O 10 /208. BD*( 1) O 8 - C 9 1.18 0.99 0.031 45. LP ( 2) O 10 /129. RY*( 2) C 9 1.84 1.52 0.049 45. LP ( 2) O 10 /131. RY*( 4) C 9 1.06 2.37 0.047 45. LP ( 2) O 10 /133. RY*( 6) C 9 0.71 1.77 0.033 45. LP ( 2) O 10 /143. RY*( 6) O 10 0.80 2.17 0.039 45. LP ( 2) O 10 /201. BD*( 1) C 5 - C 9 19.59 0.63 0.102 45. LP ( 2) O 10 /208. BD*( 1) O 8 - C 9 39.92 0.57 0.137 46. LP ( 1) O 11 /108. RY*( 1) C 7 18.55 1.44 0.146 46. LP ( 1) O 11 /203. BD*( 1) C 6 - C 7 3.20 1.05 0.052 46. LP ( 1) O 11 /205. BD*( 1) C 7 - O 8 1.18 0.99 0.031 47. LP ( 2) O 11 /109. RY*( 2) C 7 1.84 1.52 0.049 47. LP ( 2) O 11 /111. RY*( 4) C 7 1.06 2.37 0.047 47. LP ( 2) O 11 /113. RY*( 6) C 7 0.71 1.77 0.033 47. LP ( 2) O 11 /153. RY*( 6) O 11 0.80 2.17 0.039 47. LP ( 2) O 11 /203. BD*( 1) C 6 - C 7 19.59 0.63 0.102 47. LP ( 2) O 11 /205. BD*( 1) C 7 - O 8 39.92 0.57 0.137 205. BD*( 1) C 7 - O 8 /109. RY*( 2) C 7 2.03 0.95 0.151 205. BD*( 1) C 7 - O 8 /114. RY*( 7) C 7 0.71 1.66 0.122 205. BD*( 1) C 7 - O 8 /118. RY*( 1) O 8 0.55 1.48 0.102 205. BD*( 1) C 7 - O 8 /124. RY*( 7) O 8 0.72 2.04 0.137 205. BD*( 1) C 7 - O 8 /189. BD*( 1) C 1 - C 6 2.02 0.03 0.024 205. BD*( 1) C 7 - O 8 /200. BD*( 1) C 5 - C 6 5.51 0.05 0.055 205. BD*( 1) C 7 - O 8 /201. BD*( 1) C 5 - C 9 3.06 0.06 0.037 205. BD*( 1) C 7 - O 8 /203. BD*( 1) C 6 - C 7 0.80 0.06 0.019 207. BD*( 2) C 7 - O 11 /116. RY*( 9) C 7 0.52 1.79 0.093 207. BD*( 2) C 7 - O 11 /150. RY*( 3) O 11 0.74 1.10 0.086 207. BD*( 2) C 7 - O 11 /189. BD*( 1) C 1 - C 6 1.15 0.33 0.054 207. BD*( 2) C 7 - O 11 /204. BD*( 1) C 6 - H 12 0.71 0.44 0.051 208. BD*( 1) O 8 - C 9 /118. RY*( 1) O 8 0.55 1.48 0.102 208. BD*( 1) O 8 - C 9 /124. RY*( 7) O 8 0.72 2.04 0.137 208. BD*( 1) O 8 - C 9 /129. RY*( 2) C 9 2.03 0.95 0.151 208. BD*( 1) O 8 - C 9 /134. RY*( 7) C 9 0.71 1.66 0.122 208. BD*( 1) O 8 - C 9 /197. BD*( 1) C 4 - C 5 2.02 0.03 0.024 208. BD*( 1) O 8 - C 9 /200. BD*( 1) C 5 - C 6 5.51 0.05 0.055 208. BD*( 1) O 8 - C 9 /201. BD*( 1) C 5 - C 9 0.80 0.06 0.019 208. BD*( 1) O 8 - C 9 /203. BD*( 1) C 6 - C 7 3.06 0.06 0.037 210. BD*( 2) C 9 - O 10 /136. RY*( 9) C 9 0.52 1.79 0.093 210. BD*( 2) C 9 - O 10 /140. RY*( 3) O 10 0.74 1.10 0.086 210. BD*( 2) C 9 - O 10 /197. BD*( 1) C 4 - C 5 1.15 0.33 0.054 210. BD*( 2) C 9 - O 10 /202. BD*( 1) C 5 - H 13 0.71 0.44 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H10O3) 1. BD ( 1) C 1 - C 2 1.97404 -0.61813 196(v),192(g),204(v),214(v) 98(v),68(v),69(v),191(g) 190(g),189(g),171(v) 2. BD ( 1) C 1 - C 6 1.95292 -0.59802 207(v),193(v),215(v),194(v) 205(v),90(v),200(g),171(v) 202(v),204(g),60(v),203(g) 191(g),188(g),108(v) 3. BD ( 1) C 1 - C 16 1.96768 -0.58846 203(v),193(v),194(v),188(g) 163(v),191(g),99(v),59(v) 212(v),213(v),189(g),60(v) 4. BD ( 1) C 1 - H 23 1.97898 -0.51415 200(v),211(v),192(v),190(g) 188(g) 5. BD ( 1) C 2 - C 3 1.98382 -0.73545 194(g),196(g),188(g),195(g) 48(v),78(v),191(v),198(v) 6. BD ( 2) C 2 - C 3 1.95507 -0.27662 189(v),197(v),190(v),199(v) 212(r),214(r),207(r),210(r) 202(r),204(r) 7. BD ( 1) C 2 - H 22 1.98330 -0.53409 195(v),192(g),68(v),189(v) 190(v),48(v) 8. BD ( 1) C 3 - C 4 1.97404 -0.61813 194(v),192(g),202(v),212(v) 88(v),58(v),59(v),198(g) 199(g),197(g),161(v) 9. BD ( 1) C 3 - H 21 1.98330 -0.53409 188(v),192(g),58(v),197(v) 199(v),78(v) 10. BD ( 1) C 4 - C 5 1.95292 -0.59802 210(v),193(v),213(v),196(v) 208(v),100(v),200(g),161(v) 204(v),202(g),70(v),201(g) 198(g),195(g),128(v) 11. BD ( 1) C 4 - H 14 1.97898 -0.51415 200(v),211(v),192(v),199(g) 195(g) 12. BD ( 1) C 4 - C 15 1.96768 -0.58846 201(v),193(v),196(v),195(g) 173(v),198(g),89(v),69(v) 214(v),215(v),197(g),70(v) 13. BD ( 1) C 5 - C 6 1.97013 -0.61938 206(v),209(v),191(v),198(v) 202(g),204(g),205(v),208(v) 189(g),197(g),49(v),79(v) 14. BD ( 1) C 5 - C 9 1.98213 -0.66226 138(v),199(v),209(g),204(v) 189(v),203(v),197(g),200(g) 78(v),202(g) 15. BD ( 1) C 5 - H 13 1.96262 -0.52722 210(v),195(v),208(v),189(v) 203(v),98(v),200(g) 16. BD ( 1) C 6 - C 7 1.98213 -0.66226 148(v),190(v),206(g),202(v) 197(v),201(v),189(g),200(g) 48(v),204(g) 17. BD ( 1) C 6 - H 12 1.96262 -0.52722 207(v),188(v),205(v),197(v) 201(v),88(v),200(g) 18. BD ( 1) C 7 - O 8 1.98868 -0.89333 209(v),129(v),133(v),189(v) 99(v) 19. BD ( 1) C 7 - O 11 1.99653 -1.12501 108(g),203(g),208(v) 20. BD ( 2) C 7 - O 11 1.99185 -0.39996 189(v),204(v),207(g) 21. BD ( 1) O 8 - C 9 1.98868 -0.89333 206(v),109(v),113(v),197(v) 89(v) 22. BD ( 1) C 9 - O 10 1.99653 -1.12501 128(g),201(g),205(v) 23. BD ( 2) C 9 - O 10 1.99185 -0.39996 197(v),202(v),210(g) 24. BD ( 1) C 15 - C 16 1.98610 -0.59028 191(v),198(v),213(g),215(g) 49(v),79(v) 25. BD ( 1) C 15 - H 19 1.98299 -0.50636 195(v),190(v),171(v),215(v) 26. BD ( 1) C 15 - H 20 1.98346 -0.50469 197(v),190(v),214(v),171(v) 27. BD ( 1) C 16 - H 17 1.98299 -0.50636 188(v),199(v),161(v),213(v) 28. BD ( 1) C 16 - H 18 1.98346 -0.50469 189(v),199(v),212(v),161(v) 29. CR ( 1) C 1 1.99918 -10.07735 173(v),100(v) 30. CR ( 1) C 2 1.99901 -10.05137 69(v),49(v),192(g),196(v) 195(v) 31. CR ( 1) C 3 1.99901 -10.05137 59(v),79(v),192(g),194(v) 188(v) 32. CR ( 1) C 4 1.99918 -10.07735 163(v),90(v) 33. CR ( 1) C 5 1.99908 -10.08541 80(v),99(v),209(v),129(v) 128(v) 34. CR ( 1) C 6 1.99908 -10.08541 50(v),89(v),206(v),109(v) 108(v) 35. CR ( 1) C 7 1.99934 -10.21756 205(g),208(v),99(v) 36. CR ( 1) O 8 1.99971 -19.00612 109(v),129(v) 37. CR ( 1) C 9 1.99934 -10.21756 208(g),205(v),89(v) 38. CR ( 1) O 10 1.99977 -18.88565 128(v),201(v) 39. CR ( 1) O 11 1.99977 -18.88565 108(v),203(v) 40. CR ( 1) C 15 1.99932 -10.06885 80(v),173(v) 41. CR ( 1) C 16 1.99932 -10.06885 50(v),163(v) 42. LP ( 1) O 8 1.96372 -0.59088 201(v),203(v),109(v),129(v) 206(v),209(v) 43. LP ( 2) O 8 1.71556 -0.34003 207(v),210(v),110(v),130(v) 111(v),131(v) 44. LP ( 1) O 10 1.97623 -0.69071 128(v),201(v),208(v) 45. LP ( 2) O 10 1.82896 -0.27028 208(v),201(v),129(v),131(v) 143(g),133(v) 46. LP ( 1) O 11 1.97623 -0.69071 108(v),203(v),205(v) 47. LP ( 2) O 11 1.82896 -0.27028 205(v),203(v),109(v),111(v) 153(g),113(v) 48. RY*( 1) C 1 0.00378 1.20156 49. RY*( 2) C 1 0.00276 0.92706 50. RY*( 3) C 1 0.00144 0.75131 51. RY*( 4) C 1 0.00064 1.85625 52. RY*( 5) C 1 0.00060 2.04106 53. RY*( 6) C 1 0.00036 2.08190 54. RY*( 7) C 1 0.00016 2.13712 55. RY*( 8) C 1 0.00010 2.14936 56. RY*( 9) C 1 0.00002 4.24488 57. RY*( 10) C 1 0.00002 2.02704 58. RY*( 1) C 2 0.00365 1.32578 59. RY*( 2) C 2 0.00263 0.74763 60. RY*( 3) C 2 0.00214 0.80128 61. RY*( 4) C 2 0.00077 1.18175 62. RY*( 5) C 2 0.00010 2.45744 63. RY*( 6) C 2 0.00006 1.84313 64. RY*( 7) C 2 0.00002 2.07558 65. RY*( 8) C 2 0.00003 2.69436 66. RY*( 9) C 2 0.00001 3.61144 67. RY*( 10) C 2 0.00002 1.88428 68. RY*( 1) C 3 0.00365 1.32578 69. RY*( 2) C 3 0.00263 0.74763 70. RY*( 3) C 3 0.00214 0.80128 71. RY*( 4) C 3 0.00077 1.18175 72. RY*( 5) C 3 0.00010 2.45744 73. RY*( 6) C 3 0.00006 1.84313 74. RY*( 7) C 3 0.00002 2.07558 75. RY*( 8) C 3 0.00003 2.69436 76. RY*( 9) C 3 0.00001 3.61144 77. RY*( 10) C 3 0.00002 1.88428 78. RY*( 1) C 4 0.00378 1.20156 79. RY*( 2) C 4 0.00276 0.92706 80. RY*( 3) C 4 0.00144 0.75131 81. RY*( 4) C 4 0.00064 1.85625 82. RY*( 5) C 4 0.00060 2.04106 83. RY*( 6) C 4 0.00036 2.08190 84. RY*( 7) C 4 0.00016 2.13712 85. RY*( 8) C 4 0.00010 2.14936 86. RY*( 9) C 4 0.00002 4.24488 87. RY*( 10) C 4 0.00002 2.02704 88. RY*( 1) C 5 0.00426 1.15079 89. RY*( 2) C 5 0.00282 0.85570 90. RY*( 3) C 5 0.00203 0.88329 91. RY*( 4) C 5 0.00096 1.71976 92. RY*( 5) C 5 0.00039 2.09376 93. RY*( 6) C 5 0.00028 2.00751 94. RY*( 7) C 5 0.00022 2.17630 95. RY*( 8) C 5 0.00011 2.12876 96. RY*( 9) C 5 0.00008 2.32732 97. RY*( 10) C 5 0.00003 4.11992 98. RY*( 1) C 6 0.00426 1.15079 99. RY*( 2) C 6 0.00282 0.85570 100. RY*( 3) C 6 0.00203 0.88329 101. RY*( 4) C 6 0.00096 1.71976 102. RY*( 5) C 6 0.00039 2.09376 103. RY*( 6) C 6 0.00028 2.00751 104. RY*( 7) C 6 0.00022 2.17630 105. RY*( 8) C 6 0.00011 2.12876 106. RY*( 9) C 6 0.00008 2.32732 107. RY*( 10) C 6 0.00003 4.11992 108. RY*( 1) C 7 0.01846 0.74717 109. RY*( 2) C 7 0.01036 1.24928 110. RY*( 3) C 7 0.00262 2.03673 111. RY*( 4) C 7 0.00252 2.09677 112. RY*( 5) C 7 0.00232 1.21862 113. RY*( 6) C 7 0.00173 1.50229 114. RY*( 7) C 7 0.00056 1.96453 115. RY*( 8) C 7 0.00017 3.75862 116. RY*( 9) C 7 0.00007 1.79360 117. RY*( 10) C 7 0.00002 2.32901 118. RY*( 1) O 8 0.00188 1.78098 119. RY*( 2) O 8 0.00136 1.22388 120. RY*( 3) O 8 0.00081 1.05015 121. RY*( 4) O 8 0.00052 1.82469 122. RY*( 5) O 8 0.00019 1.98877 123. RY*( 6) O 8 0.00009 2.99415 124. RY*( 7) O 8 0.00010 2.34138 125. RY*( 8) O 8 0.00003 2.34047 126. RY*( 9) O 8 0.00001 2.53833 127. RY*( 10) O 8 0.00002 2.48547 128. RY*( 1) C 9 0.01846 0.74717 129. RY*( 2) C 9 0.01036 1.24928 130. RY*( 3) C 9 0.00262 2.03673 131. RY*( 4) C 9 0.00252 2.09677 132. RY*( 5) C 9 0.00232 1.21862 133. RY*( 6) C 9 0.00173 1.50229 134. RY*( 7) C 9 0.00056 1.96453 135. RY*( 8) C 9 0.00017 3.75862 136. RY*( 9) C 9 0.00007 1.79360 137. RY*( 10) C 9 0.00002 2.32901 138. RY*( 1) O 10 0.00174 1.25365 139. RY*( 2) O 10 0.00082 2.43800 140. RY*( 3) O 10 0.00053 1.10308 141. RY*( 4) O 10 0.00019 2.68283 142. RY*( 5) O 10 0.00009 1.17292 143. RY*( 6) O 10 0.00004 1.90057 144. RY*( 7) O 10 0.00000 1.91063 145. RY*( 8) O 10 0.00001 3.15803 146. RY*( 9) O 10 0.00001 1.87970 147. RY*( 10) O 10 0.00001 1.78551 148. RY*( 1) O 11 0.00174 1.25365 149. RY*( 2) O 11 0.00082 2.43800 150. RY*( 3) O 11 0.00053 1.10308 151. RY*( 4) O 11 0.00019 2.68283 152. RY*( 5) O 11 0.00009 1.17292 153. RY*( 6) O 11 0.00004 1.90057 154. RY*( 7) O 11 0.00000 1.91063 155. RY*( 8) O 11 0.00001 3.15803 156. RY*( 9) O 11 0.00001 1.87970 157. RY*( 10) O 11 0.00001 1.78551 158. RY*( 1) H 12 0.00143 0.61531 159. RY*( 1) H 13 0.00143 0.61531 160. RY*( 1) H 14 0.00173 0.61130 161. RY*( 1) C 15 0.00413 1.10232 162. RY*( 2) C 15 0.00183 0.87832 163. RY*( 3) C 15 0.00095 0.74388 164. RY*( 4) C 15 0.00061 1.62567 165. RY*( 5) C 15 0.00032 1.89291 166. RY*( 6) C 15 0.00013 2.12437 167. RY*( 7) C 15 0.00005 1.94396 168. RY*( 8) C 15 0.00003 2.28390 169. RY*( 9) C 15 0.00001 3.82198 170. RY*( 10) C 15 0.00001 2.10953 171. RY*( 1) C 16 0.00413 1.10232 172. RY*( 2) C 16 0.00183 0.87832 173. RY*( 3) C 16 0.00095 0.74388 174. RY*( 4) C 16 0.00061 1.62567 175. RY*( 5) C 16 0.00032 1.89291 176. RY*( 6) C 16 0.00013 2.12437 177. RY*( 7) C 16 0.00005 1.94396 178. RY*( 8) C 16 0.00003 2.28390 179. RY*( 9) C 16 0.00001 3.82198 180. RY*( 10) C 16 0.00001 2.10953 181. RY*( 1) H 17 0.00127 0.64212 182. RY*( 1) H 18 0.00105 0.62767 183. RY*( 1) H 19 0.00127 0.64212 184. RY*( 1) H 20 0.00105 0.62767 185. RY*( 1) H 21 0.00077 0.55052 186. RY*( 1) H 22 0.00077 0.55052 187. RY*( 1) H 23 0.00173 0.61130 188. BD*( 1) C 1 - C 2 0.02111 0.40102 189. BD*( 1) C 1 - C 6 0.03079 0.33074 190. BD*( 1) C 1 - C 16 0.02186 0.34573 191. BD*( 1) C 1 - H 23 0.01390 0.46771 192. BD*( 1) C 2 - C 3 0.01249 0.65225 193. BD*( 2) C 2 - C 3 0.05278 0.04153 194. BD*( 1) C 2 - H 22 0.01466 0.47588 195. BD*( 1) C 3 - C 4 0.02111 0.40102 196. BD*( 1) C 3 - H 21 0.01466 0.47588 197. BD*( 1) C 4 - C 5 0.03079 0.33074 198. BD*( 1) C 4 - H 14 0.01390 0.46771 199. BD*( 1) C 4 - C 15 0.02186 0.34573 200. BD*( 1) C 5 - C 6 0.02314 0.35372 201. BD*( 1) C 5 - C 9 0.07517 0.35948 202. BD*( 1) C 5 - H 13 0.01641 0.43634 203. BD*( 1) C 6 - C 7 0.07517 0.35948 204. BD*( 1) C 6 - H 12 0.01641 0.43634 205. BD*( 1) C 7 - O 8 0.12442 0.30303 208(g),200(v),201(v),109(g) 189(v),124(g),114(g),118(g) 206. BD*( 1) C 7 - O 11 0.01514 0.61607 207. BD*( 2) C 7 - O 11 0.17336 0.00096 210(r),189(v),150(g),204(v) 116(g) 208. BD*( 1) O 8 - C 9 0.12442 0.30303 205(g),200(v),203(v),129(g) 197(v),124(g),134(g),118(g) 209. BD*( 1) C 9 - O 10 0.01514 0.61607 210. BD*( 2) C 9 - O 10 0.17336 0.00096 207(r),197(v),140(g),202(v) 136(g) 211. BD*( 1) C 15 - C 16 0.01246 0.35161 212. BD*( 1) C 15 - H 19 0.01099 0.44264 213. BD*( 1) C 15 - H 20 0.00911 0.45391 214. BD*( 1) C 16 - H 17 0.01099 0.44264 215. BD*( 1) C 16 - H 18 0.00911 0.45391 ------------------------------- Total Lewis 92.66622 ( 98.5811%) Valence non-Lewis 1.15469 ( 1.2284%) Rydberg non-Lewis 0.17908 ( 0.1905%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C10H10O3\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C10H10O3\\0,1\C\C,1,1.51318217\C,2,1.339234,1,114.505392\C,3,1.513 18217,2,114.505392,1,0.00000085,0\C,4,1.559487435,3,108.2219652,2,-57. 21003617,0\C,1,1.559487435,2,108.2219652,3,57.21003617,0\C,6,1.5208458 92,1,112.3825523,2,61.38278089,0\O,7,1.390419072,6,109.8427875,1,-119. 7120938,0\C,5,1.520845892,4,112.3825523,3,-61.38278089,0\O,9,1.1975854 11,5,128.6255918,4,-60.00439925,0\O,7,1.197585411,6,128.6255918,1,60.0 0439925,0\H,6,1.095966724,1,109.3085886,2,-178.8014644,0\H,5,1.0959667 24,4,109.3085886,3,178.8014644,0\H,4,1.092758201,3,112.6478134,2,-178. 6626933,0\C,4,1.555230044,3,108.0986949,2,57.66716935,0\C,1,1.55523004 4,2,108.0986949,3,-57.66716935,0\H,16,1.096902416,1,109.5009921,2,176. 5298769,0\H,16,1.094286963,1,109.0174285,2,-66.77996906,0\H,15,1.09690 2416,16,110.9734444,1,120.9948685,0\H,15,1.094286963,16,110.8513178,1, -120.3143219,0\H,3,1.086293466,2,124.0895878,1,179.8640544,0\H,2,1.086 293466,1,121.4048778,6,-122.9218726,0\H,1,1.092758201,2,112.6478134,3, 178.6626933,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-612.7583119\RMS D=9.982e-09\Dipole=0.2888809,1.8481292,-0.6337333\Quadrupole=-1.691160 9,-3.2181352,4.9092961,-0.9685396,-3.7979219,2.1247364\PG=CS [SG(O1),X (C10H10O2)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 2 minutes 13.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 14.1 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:38:45 2019.