Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611626/Gau-10326.inp" -scrdir="/scratch/webmo-13362/611626/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10327. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------ 2'-Bromo-2-,6-dimethoxybenzene ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 O 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 H 13 B13 12 A12 5 D11 0 H 13 B14 12 A13 5 D12 0 H 13 B15 12 A14 5 D13 0 C 4 B16 5 A15 6 D14 0 C 17 B17 4 A16 5 D15 0 C 18 B18 17 A17 4 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 Br 18 B26 17 A25 4 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.41785 B2 1.36306 B3 1.40749 B4 1.40691 B5 1.40184 B6 1.39261 B7 1.40092 B8 1.08306 B9 1.08682 B10 1.08301 B11 1.36535 B12 1.41782 B13 1.0916 B14 1.09819 B15 1.09783 B16 1.49101 B17 1.40167 B18 1.39384 B19 1.39402 B20 1.39523 B21 1.39306 B22 1.08602 B23 1.08647 B24 1.08661 B25 1.08457 B26 1.91522 B27 1.09145 B28 1.09752 B29 1.09816 A1 118.59153 A2 115.2198 A3 118.55685 A4 120.91772 A5 119.04383 A6 120.96961 A7 121.0175 A8 119.24228 A9 119.91348 A10 123.6577 A11 118.53774 A12 105.75843 A13 111.69443 A14 111.59963 A15 120.73071 A16 122.96617 A17 122.11545 A18 119.47801 A19 119.82359 A20 119.82336 A21 120.02133 A22 120.3004 A23 119.60467 A24 119.66199 A25 120.15566 A26 105.75889 A27 111.47376 A28 111.67182 D1 174.60989 D2 179.22836 D3 0.17676 D4 0.08693 D5 -0.29814 D6 -179.93897 D7 179.90122 D8 -179.8279 D9 -179.61678 D10 1.60344 D11 179.01929 D12 -62.22973 D13 60.2848 D14 179.55108 D15 107.78234 D16 179.58867 D17 0.34997 D18 0.06339 D19 -0.21382 D20 -179.90392 D21 179.90233 D22 179.96607 D23 -179.90847 D24 -0.90354 D25 -177.05919 D26 -58.31252 D27 64.25277 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.417846 3 6 0 1.196836 0.000000 2.070153 4 6 0 1.116751 0.119612 3.470262 5 6 0 2.310118 0.110741 4.215370 6 6 0 3.554377 -0.010596 3.581135 7 6 0 3.598021 -0.121441 2.193625 8 6 0 2.435408 -0.119223 1.426495 9 1 0 2.497989 -0.210324 0.349088 10 1 0 4.561037 -0.214044 1.698447 11 1 0 4.474530 -0.012333 4.152291 12 8 0 2.158298 0.232647 5.566764 13 6 0 3.320369 0.272352 6.378071 14 1 0 2.962688 0.389322 7.402750 15 1 0 3.901162 -0.656506 6.301067 16 1 0 3.964749 1.122798 6.119724 17 6 0 -0.204971 0.238885 4.149920 18 6 0 -0.987286 1.400761 4.097874 19 6 0 -2.224695 1.489987 4.733215 20 6 0 -2.706898 0.397511 5.452429 21 6 0 -1.948605 -0.771050 5.530748 22 6 0 -0.715689 -0.841396 4.886094 23 1 0 -0.123505 -1.749935 4.943635 24 1 0 -2.316239 -1.626588 6.090499 25 1 0 -3.671054 0.465013 5.948994 26 1 0 -2.797749 2.408326 4.665667 27 35 0 -0.362300 2.939531 3.144125 28 1 0 -1.049045 0.053892 -0.296427 29 1 0 0.536493 0.869081 -0.401774 30 1 0 0.443323 -0.919217 -0.405539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417846 0.000000 3 C 2.391224 1.363056 0.000000 4 C 3.647487 2.339626 1.407489 0.000000 5 C 4.808144 3.629745 2.419425 1.406908 0.000000 6 C 5.045615 4.160952 2.800210 2.443618 1.401840 7 C 4.215744 3.682708 2.407423 2.800824 2.408331 8 C 2.824945 2.438339 1.400917 2.443948 2.801143 9 H 2.531017 2.725147 2.167786 3.429053 3.884136 10 H 4.871713 4.574670 3.391434 3.887642 3.392200 11 H 6.104350 5.243925 3.883133 3.428885 2.168826 12 O 5.975052 4.682510 3.633844 2.343698 1.365349 13 C 7.195750 5.975187 4.810585 3.651659 2.392489 14 H 7.983095 6.689407 5.630843 4.352550 3.265402 15 H 7.439995 6.284578 5.064091 4.045833 2.733171 16 H 7.377732 6.252004 5.032002 4.017104 2.718203 17 C 4.161841 2.750147 2.519437 1.491010 2.519202 18 C 4.441783 3.181103 3.293050 2.542088 3.542716 19 C 5.438074 4.261572 4.584630 3.825995 4.768124 20 C 6.100352 4.874748 5.180439 4.315844 5.175230 21 C 5.914453 4.616009 4.739624 3.799380 4.543622 22 C 5.009398 3.639903 3.506454 2.507180 3.242213 23 H 5.245670 3.938110 3.614204 2.684077 3.148810 24 H 6.716020 5.463006 5.581278 4.658355 5.285603 25 H 7.005955 5.850143 6.241634 5.402452 6.237418 26 H 5.949444 4.916887 5.337925 4.689405 5.618894 27 Br 4.319448 3.428140 3.496450 3.200922 4.036265 28 H 1.091453 2.010506 3.263064 4.345451 5.625258 29 H 1.097519 2.086659 2.702181 3.986360 5.003883 30 H 1.098161 2.089553 2.746233 4.068723 5.089061 6 7 8 9 10 6 C 0.000000 7 C 1.392614 0.000000 8 C 2.430301 1.392897 0.000000 9 H 3.406166 2.149485 1.083061 0.000000 10 H 2.144591 1.086819 2.145052 2.465147 0.000000 11 H 1.083007 2.148614 3.405790 4.290718 2.463640 12 O 2.439452 3.684596 4.164424 5.247452 4.575649 13 C 2.820935 4.212096 5.045254 6.103927 4.865668 14 H 3.887773 5.272524 6.020985 7.094340 5.954649 15 H 2.817001 4.153225 5.118453 6.131397 4.670688 16 H 2.810235 4.134836 5.089980 6.101544 4.657295 17 C 3.810309 4.291815 3.810103 4.685521 5.378633 18 C 4.783895 5.193102 4.600158 5.366203 6.256895 19 C 6.080847 6.553643 5.936371 6.664485 7.626250 20 C 6.547661 7.116258 6.551219 7.314670 8.203003 21 C 5.887452 6.505648 6.040641 6.851001 7.574446 22 C 4.541653 5.135739 4.734951 5.595569 6.196652 23 H 4.290515 4.905539 4.645162 5.509309 5.902130 24 H 6.585778 7.240827 6.826656 7.625378 8.281445 25 H 7.618386 8.202815 7.621233 8.358954 9.289542 26 H 6.883088 7.308666 6.653320 7.316763 8.356611 27 Br 4.922863 5.094816 4.487026 5.090685 6.022813 28 H 6.019231 5.275067 3.890995 3.614962 5.960229 29 H 5.073955 4.134028 2.815172 2.361435 4.667016 30 H 5.137881 4.164640 2.822188 2.300792 4.677563 11 12 13 14 15 11 H 0.000000 12 O 2.725010 0.000000 13 C 2.523338 1.417816 0.000000 14 H 3.607281 2.010580 1.091597 0.000000 15 H 2.315373 2.089825 1.098194 1.785552 0.000000 16 H 2.327916 2.088396 1.097828 1.785572 1.789651 17 C 4.686240 2.755454 4.170587 4.542862 4.721175 18 C 5.641918 3.662900 5.002849 5.248572 5.743113 19 C 6.890141 4.635336 5.910661 5.936903 6.677703 20 C 7.309668 4.869332 6.099215 5.995668 6.745192 21 C 6.613052 4.227927 5.437714 5.382532 5.901381 22 C 5.306994 3.142719 4.444794 4.623709 4.832355 23 H 4.978696 3.086349 4.243527 4.488681 4.385904 24 H 7.244102 4.873658 5.954832 5.801118 6.296148 25 H 8.355031 5.846490 7.007226 6.791588 7.662912 26 H 7.681744 5.487072 6.702692 6.689591 7.546068 27 Br 5.755417 4.421518 5.579812 5.974529 6.408969 28 H 7.092627 6.685508 7.980503 8.688144 8.278657 29 H 6.084779 6.217617 7.353391 8.187014 7.653529 30 H 6.151982 6.319521 7.464222 8.308361 7.550116 16 17 18 19 20 16 H 0.000000 17 C 4.695529 0.000000 18 C 5.356099 1.401672 0.000000 19 C 6.353459 2.446380 1.393843 0.000000 20 C 6.744049 2.825125 2.407986 1.394020 0.000000 21 C 6.237091 2.442727 2.773811 2.413415 1.395234 22 C 5.223638 1.403492 2.392138 2.781334 2.412580 23 H 5.133186 2.142901 3.374658 3.867347 3.397693 24 H 6.856441 3.421006 3.860248 3.400535 2.157945 25 H 7.665984 3.911717 3.391884 2.149569 1.086614 26 H 7.035499 3.419791 2.148337 1.084574 2.161162 27 Br 5.556803 2.886151 1.915217 2.845153 4.157796 28 H 8.212654 4.529536 4.596494 5.361140 5.992988 29 H 7.372059 4.654551 4.780316 5.863258 6.709222 30 H 7.690860 4.744860 5.263998 6.271314 6.780373 21 22 23 24 25 21 C 0.000000 22 C 1.393058 0.000000 23 H 2.152652 1.086019 0.000000 24 H 1.086472 2.151483 2.477619 0.000000 25 H 2.160928 3.401565 4.301377 2.496065 0.000000 26 H 3.402622 3.865780 4.951765 4.306103 2.487177 27 Br 4.688362 4.177887 5.028553 5.774810 4.993834 28 H 5.953630 5.269838 5.618600 6.724777 6.785959 29 H 6.637813 5.696950 5.989010 7.517716 7.628825 30 H 6.401780 5.417633 5.442890 7.093241 7.695731 26 27 28 29 30 26 H 0.000000 27 Br 2.920390 0.000000 28 H 5.764001 4.542679 0.000000 29 H 6.258228 4.203332 1.785934 0.000000 30 H 6.877080 5.304629 1.784939 1.790727 0.000000 Stoichiometry C14H13BrO2 Framework group C1[X(C14H13BrO2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567947 -3.283198 1.539076 2 8 0 0.262136 -1.922697 1.282551 3 6 0 1.231250 -1.125366 0.750570 4 6 0 0.818404 0.177655 0.414831 5 6 0 1.766999 1.065686 -0.124573 6 6 0 3.094703 0.664710 -0.328477 7 6 0 3.468358 -0.633565 0.009515 8 6 0 2.555065 -1.536711 0.548392 9 1 0 2.873353 -2.539499 0.805551 10 1 0 4.496485 -0.948352 -0.148725 11 1 0 3.825287 1.344968 -0.748477 12 8 0 1.297441 2.311134 -0.428799 13 6 0 2.187873 3.246431 -1.014078 14 1 0 1.599401 4.150090 -1.183445 15 1 0 3.027254 3.480850 -0.345859 16 1 0 2.580900 2.884695 -1.973194 17 6 0 -0.590296 0.611623 0.639210 18 6 0 -1.660009 0.168036 -0.150491 19 6 0 -2.971774 0.578837 0.080407 20 6 0 -3.239764 1.464687 1.122877 21 6 0 -2.195947 1.931665 1.922287 22 6 0 -0.892116 1.506708 1.677246 23 1 0 -0.077409 1.866936 2.298475 24 1 0 -2.395802 2.623483 2.735839 25 1 0 -4.261566 1.786725 1.304371 26 1 0 -3.769582 0.209371 -0.554650 27 35 0 -1.345590 -1.030584 -1.610802 28 1 0 -0.357370 -3.730939 1.905935 29 1 0 0.886165 -3.802528 0.626070 30 1 0 1.347764 -3.386052 2.305407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4308576 0.3400228 0.2753817 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 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 **** 19 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 21 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 296 symmetry adapted cartesian basis functions of A symmetry. There are 296 symmetry adapted basis functions of A symmetry. 296 basis functions, 583 primitive gaussians, 296 cartesian basis functions 74 alpha electrons 74 beta electrons nuclear repulsion energy 1580.3561426062 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 296 RedAO= T EigKep= 3.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3263.44878852 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89561 -61.85702 -56.37797 -56.37388 -56.37379 Alpha occ. eigenvalues -- -19.17486 -19.17343 -10.24684 -10.24596 -10.23893 Alpha occ. eigenvalues -- -10.23685 -10.23395 -10.20156 -10.19111 -10.19071 Alpha occ. eigenvalues -- -10.18998 -10.18791 -10.18716 -10.18670 -10.17944 Alpha occ. eigenvalues -- -10.17898 -8.56771 -6.52147 -6.50888 -6.50848 Alpha occ. eigenvalues -- -2.63718 -2.63362 -2.63332 -2.62327 -2.62327 Alpha occ. eigenvalues -- -1.06231 -1.06020 -0.86729 -0.84272 -0.78696 Alpha occ. eigenvalues -- -0.77590 -0.75026 -0.73347 -0.70969 -0.70097 Alpha occ. eigenvalues -- -0.68279 -0.62235 -0.59634 -0.58192 -0.57659 Alpha occ. eigenvalues -- -0.53759 -0.50797 -0.49677 -0.48378 -0.47446 Alpha occ. eigenvalues -- -0.46977 -0.46311 -0.45323 -0.44361 -0.44102 Alpha occ. eigenvalues -- -0.41978 -0.40708 -0.40408 -0.38989 -0.38118 Alpha occ. eigenvalues -- -0.37695 -0.36197 -0.35277 -0.34069 -0.33988 Alpha occ. eigenvalues -- -0.33211 -0.31733 -0.30043 -0.29486 -0.27043 Alpha occ. eigenvalues -- -0.24799 -0.22883 -0.21604 -0.21307 Alpha virt. eigenvalues -- -0.00926 0.00145 0.01129 0.02265 0.02605 Alpha virt. eigenvalues -- 0.09192 0.10654 0.10854 0.11698 0.13403 Alpha virt. eigenvalues -- 0.14034 0.15182 0.15514 0.15657 0.16020 Alpha virt. eigenvalues -- 0.16805 0.16925 0.17167 0.18358 0.18865 Alpha virt. eigenvalues -- 0.19121 0.20353 0.24012 0.25702 0.26099 Alpha virt. eigenvalues -- 0.28598 0.29704 0.30230 0.31711 0.33186 Alpha virt. eigenvalues -- 0.35286 0.37076 0.37585 0.40103 0.43526 Alpha virt. eigenvalues -- 0.44676 0.45722 0.46498 0.47101 0.48506 Alpha virt. eigenvalues -- 0.48862 0.49957 0.50446 0.51306 0.53006 Alpha virt. eigenvalues -- 0.53054 0.53484 0.55249 0.55835 0.56370 Alpha virt. eigenvalues -- 0.56943 0.57529 0.57831 0.58551 0.58844 Alpha virt. eigenvalues -- 0.60348 0.60746 0.61196 0.61693 0.62151 Alpha virt. eigenvalues -- 0.63065 0.63796 0.64330 0.64973 0.66660 Alpha virt. eigenvalues -- 0.68154 0.68705 0.70538 0.73278 0.73539 Alpha virt. eigenvalues -- 0.75131 0.76289 0.78378 0.81030 0.82277 Alpha virt. eigenvalues -- 0.83464 0.84205 0.84714 0.84740 0.85071 Alpha virt. eigenvalues -- 0.85588 0.85688 0.86580 0.86957 0.87612 Alpha virt. eigenvalues -- 0.89179 0.89917 0.92023 0.93074 0.93740 Alpha virt. eigenvalues -- 0.94411 0.95876 0.97476 0.99100 1.00387 Alpha virt. eigenvalues -- 1.01129 1.02590 1.05690 1.05985 1.07598 Alpha virt. eigenvalues -- 1.07832 1.09953 1.11646 1.12538 1.14257 Alpha virt. eigenvalues -- 1.15316 1.18889 1.20485 1.22223 1.23401 Alpha virt. eigenvalues -- 1.23995 1.27542 1.28614 1.31902 1.33160 Alpha virt. eigenvalues -- 1.36275 1.39228 1.40395 1.42387 1.43150 Alpha virt. eigenvalues -- 1.44804 1.47013 1.47207 1.47640 1.48528 Alpha virt. eigenvalues -- 1.49499 1.52101 1.52827 1.54294 1.55766 Alpha virt. eigenvalues -- 1.57840 1.63035 1.67394 1.70206 1.71886 Alpha virt. eigenvalues -- 1.74316 1.76207 1.79070 1.81318 1.83009 Alpha virt. eigenvalues -- 1.84202 1.86811 1.88745 1.91603 1.93297 Alpha virt. eigenvalues -- 1.94301 1.94388 1.95207 1.96348 1.98203 Alpha virt. eigenvalues -- 1.98726 2.01388 2.04720 2.06575 2.06984 Alpha virt. eigenvalues -- 2.08616 2.10171 2.11176 2.12798 2.13124 Alpha virt. eigenvalues -- 2.14554 2.16824 2.17508 2.20458 2.21151 Alpha virt. eigenvalues -- 2.22464 2.24381 2.25524 2.26349 2.27384 Alpha virt. eigenvalues -- 2.29338 2.30231 2.34747 2.35444 2.38505 Alpha virt. eigenvalues -- 2.39964 2.40263 2.41343 2.50334 2.53970 Alpha virt. eigenvalues -- 2.55947 2.56450 2.58655 2.62873 2.63812 Alpha virt. eigenvalues -- 2.64253 2.68124 2.68712 2.69635 2.73530 Alpha virt. eigenvalues -- 2.74563 2.75986 2.78124 2.80715 2.82597 Alpha virt. eigenvalues -- 2.85032 2.88514 3.00506 3.05581 3.08145 Alpha virt. eigenvalues -- 3.09434 3.26858 3.37848 3.46367 4.05840 Alpha virt. eigenvalues -- 4.08195 4.09255 4.11308 4.11921 4.16342 Alpha virt. eigenvalues -- 4.21684 4.24688 4.30638 4.36584 4.37439 Alpha virt. eigenvalues -- 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4XX -0.00730 26 4YY 0.00994 27 4ZZ -0.01255 28 4XY 0.00918 29 4XZ 0.00531 30 4YZ 0.00451 31 3 C 1S 1.99213 32 2S 0.71873 33 2PX 0.71473 34 2PY 0.71127 35 2PZ 0.59492 36 3S 0.41338 37 3PX 0.03256 38 3PY 0.10098 39 3PZ 0.32021 40 4XX 0.00487 41 4YY 0.00110 42 4ZZ -0.02009 43 4XY 0.02093 44 4XZ 0.01357 45 4YZ 0.01070 46 4 C 1S 1.99204 47 2S 0.69792 48 2PX 0.72119 49 2PY 0.73651 50 2PZ 0.65866 51 3S 0.50093 52 3PX 0.15370 53 3PY 0.22678 54 3PZ 0.41386 55 4XX 0.00179 56 4YY 0.00054 57 4ZZ -0.02016 58 4XY 0.01185 59 4XZ 0.00622 60 4YZ 0.00554 61 5 C 1S 1.99212 62 2S 0.71822 63 2PX 0.77364 64 2PY 0.63578 65 2PZ 0.61071 66 3S 0.41552 67 3PX 0.07503 68 3PY 0.06531 69 3PZ 0.32551 70 4XX 0.00136 71 4YY 0.00601 72 4ZZ -0.02104 73 4XY 0.02119 74 4XZ 0.00976 75 4YZ 0.01359 76 6 C 1S 1.99181 77 2S 0.69947 78 2PX 0.73032 79 2PY 0.74106 80 2PZ 0.63886 81 3S 0.49721 82 3PX 0.21210 83 3PY 0.24027 84 3PZ 0.44293 85 4XX 0.00424 86 4YY 0.00270 87 4ZZ -0.01966 88 4XY 0.01152 89 4XZ 0.00529 90 4YZ 0.00542 91 7 C 1S 1.99191 92 2S 0.71155 93 2PX 0.74139 94 2PY 0.74223 95 2PZ 0.58776 96 3S 0.52626 97 3PX 0.24664 98 3PY 0.20035 99 3PZ 0.38023 100 4XX 0.01095 101 4YY -0.00086 102 4ZZ -0.02045 103 4XY 0.01073 104 4XZ 0.00346 105 4YZ 0.00702 106 8 C 1S 1.99181 107 2S 0.69967 108 2PX 0.73470 109 2PY 0.73638 110 2PZ 0.63946 111 3S 0.49666 112 3PX 0.22032 113 3PY 0.22980 114 3PZ 0.44411 115 4XX 0.00113 116 4YY 0.00978 117 4ZZ -0.02017 118 4XY 0.00923 119 4XZ 0.00570 120 4YZ 0.00388 121 9 H 1S 0.53299 122 2S 0.33812 123 10 H 1S 0.53397 124 2S 0.33625 125 11 H 1S 0.53308 126 2S 0.33844 127 12 O 1S 1.99209 128 2S 0.88885 129 2PX 1.00736 130 2PY 0.85473 131 2PZ 1.06822 132 3S 1.03353 133 3PX 0.58469 134 3PY 0.43151 135 3PZ 0.63654 136 4XX -0.00878 137 4YY 0.01023 138 4ZZ -0.01161 139 4XY 0.00977 140 4XZ 0.00465 141 4YZ 0.00513 142 13 C 1S 1.99181 143 2S 0.68836 144 2PX 0.69066 145 2PY 0.66592 146 2PZ 0.71778 147 3S 0.57846 148 3PX 0.27057 149 3PY 0.25887 150 3PZ 0.29934 151 4XX 0.00281 152 4YY 0.00466 153 4ZZ 0.00472 154 4XY 0.01651 155 4XZ 0.01506 156 4YZ 0.00910 157 14 H 1S 0.53138 158 2S 0.29770 159 15 H 1S 0.53212 160 2S 0.31807 161 16 H 1S 0.53144 162 2S 0.31428 163 17 C 1S 1.99208 164 2S 0.71277 165 2PX 0.73292 166 2PY 0.66002 167 2PZ 0.68936 168 3S 0.45271 169 3PX 0.15438 170 3PY 0.26808 171 3PZ 0.22212 172 4XX 0.00395 173 4YY -0.01350 174 4ZZ -0.00869 175 4XY 0.00866 176 4XZ 0.01181 177 4YZ 0.00561 178 18 C 1S 1.99197 179 2S 0.72370 180 2PX 0.78613 181 2PY 0.60807 182 2PZ 0.61011 183 3S 0.50753 184 3PX 0.14128 185 3PY 0.30576 186 3PZ 0.24229 187 4XX 0.00437 188 4YY -0.01233 189 4ZZ -0.00538 190 4XY 0.00940 191 4XZ 0.01093 192 4YZ 0.00610 193 19 C 1S 1.99189 194 2S 0.71107 195 2PX 0.74185 196 2PY 0.65086 197 2PZ 0.69184 198 3S 0.52143 199 3PX 0.21968 200 3PY 0.33148 201 3PZ 0.28907 202 4XX 0.00615 203 4YY -0.01329 204 4ZZ -0.00562 205 4XY 0.00768 206 4XZ 0.01049 207 4YZ 0.00500 208 20 C 1S 1.99189 209 2S 0.71119 210 2PX 0.75063 211 2PY 0.64209 212 2PZ 0.68367 213 3S 0.51521 214 3PX 0.22243 215 3PY 0.32700 216 3PZ 0.27023 217 4XX 0.01209 218 4YY -0.01358 219 4ZZ -0.00867 220 4XY 0.00682 221 4XZ 0.00769 222 4YZ 0.00550 223 21 C 1S 1.99189 224 2S 0.71026 225 2PX 0.75765 226 2PY 0.64224 227 2PZ 0.68058 228 3S 0.51506 229 3PX 0.17921 230 3PY 0.34648 231 3PZ 0.30075 232 4XX 0.00028 233 4YY -0.01088 234 4ZZ -0.00351 235 4XY 0.00800 236 4XZ 0.00901 237 4YZ 0.00682 238 22 C 1S 1.99191 239 2S 0.71397 240 2PX 0.75887 241 2PY 0.63911 242 2PZ 0.67528 243 3S 0.51838 244 3PX 0.19225 245 3PY 0.33366 246 3PZ 0.30352 247 4XX 0.00660 248 4YY -0.01340 249 4ZZ -0.00632 250 4XY 0.00752 251 4XZ 0.01073 252 4YZ 0.00524 253 23 H 1S 0.53279 254 2S 0.33054 255 24 H 1S 0.53319 256 2S 0.33626 257 25 H 1S 0.53284 258 2S 0.33377 259 26 H 1S 0.53076 260 2S 0.32034 261 27 Br 1S 2.00263 262 2S 2.18433 263 3S 0.74109 264 4S 1.67093 265 5S 1.18451 266 6S 0.82733 267 7PX 1.99733 268 7PY 1.99699 269 7PZ 1.99675 270 8PX 1.99414 271 8PY 1.99292 272 8PZ 1.99230 273 9PX 1.04985 274 9PY 0.92523 275 9PZ 0.87044 276 10PX 0.90763 277 10PY 0.74661 278 10PZ 0.65328 279 11XX 1.05501 280 11YY 1.05509 281 11ZZ 1.05484 282 11XY 1.99079 283 11XZ 1.99069 284 11YZ 1.99048 285 12XX 0.05199 286 12YY 0.07227 287 12ZZ 0.08487 288 12XY 0.01390 289 12XZ 0.01648 290 12YZ 0.03178 291 28 H 1S 0.53137 292 2S 0.29713 293 29 H 1S 0.53122 294 2S 0.31345 295 30 H 1S 0.53246 296 2S 0.31872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.889461 0.250118 -0.043448 0.006256 -0.000039 -0.000000 2 O 0.250118 8.205399 0.297642 -0.072321 0.003265 0.000082 3 C -0.043448 0.297642 4.571717 0.511261 0.000027 -0.054549 4 C 0.006256 -0.072321 0.511261 5.236406 0.512119 -0.069293 5 C -0.000039 0.003265 0.000027 0.512119 4.580210 0.435680 6 C -0.000000 0.000082 -0.054549 -0.069293 0.435680 5.156329 7 C 0.000269 0.004112 0.011069 -0.031719 0.011102 0.501117 8 C -0.007668 -0.071039 0.439665 -0.069471 -0.054659 -0.029253 9 H 0.006563 -0.007870 -0.043895 0.003561 0.000652 0.004731 10 H -0.000007 -0.000055 0.002955 0.000954 0.002973 -0.037425 11 H -0.000000 0.000002 0.000659 0.003534 -0.044486 0.354276 12 O 0.000000 -0.000009 0.003137 -0.069637 0.302516 -0.071433 13 C -0.000000 0.000000 -0.000033 0.006113 -0.043959 -0.007895 14 H 0.000000 -0.000000 0.000006 0.000078 0.003078 0.000151 15 H 0.000000 -0.000000 -0.000021 -0.000336 -0.005217 0.005508 16 H 0.000000 0.000000 -0.000018 -0.000279 -0.005136 0.005724 17 C -0.000240 0.001433 -0.052694 0.250020 -0.053750 0.009685 18 C -0.000051 0.000092 -0.005468 -0.051445 -0.000074 -0.000078 19 C 0.000003 -0.000289 0.000118 0.007759 -0.000035 0.000002 20 C -0.000001 0.000021 0.000028 0.000011 0.000030 0.000000 21 C 0.000001 -0.000049 -0.000007 0.006811 0.000197 0.000003 22 C 0.000005 -0.000467 0.000250 -0.054998 -0.003576 0.000148 23 H -0.000001 -0.000006 0.000323 -0.006444 0.001686 -0.000099 24 H -0.000000 0.000000 -0.000001 -0.000189 -0.000006 -0.000000 25 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 26 H 0.000000 -0.000002 -0.000003 -0.000136 -0.000001 -0.000000 27 Br 0.000468 0.000949 -0.001515 -0.010736 0.000136 0.000124 28 H 0.386946 -0.033649 0.003137 0.000085 0.000006 -0.000000 29 H 0.362879 -0.035016 -0.004653 -0.000186 -0.000029 -0.000002 30 H 0.362263 -0.035202 -0.005696 -0.000413 -0.000011 -0.000004 7 8 9 10 11 12 1 C 0.000269 -0.007668 0.006563 -0.000007 -0.000000 0.000000 2 O 0.004112 -0.071039 -0.007870 -0.000055 0.000002 -0.000009 3 C 0.011069 0.439665 -0.043895 0.002955 0.000659 0.003137 4 C -0.031719 -0.069471 0.003561 0.000954 0.003534 -0.069637 5 C 0.011102 -0.054659 0.000652 0.002973 -0.044486 0.302516 6 C 0.501117 -0.029253 0.004731 -0.037425 0.354276 -0.071433 7 C 4.861567 0.501143 -0.039266 0.355714 -0.039154 0.004120 8 C 0.501143 5.151851 0.353979 -0.037350 0.004713 0.000086 9 H -0.039266 0.353979 0.595242 -0.005428 -0.000174 0.000002 10 H 0.355714 -0.037350 -0.005428 0.593375 -0.005441 -0.000055 11 H -0.039154 0.004713 -0.000174 -0.005441 0.595952 -0.007998 12 O 0.004120 0.000086 0.000002 -0.000055 -0.007998 8.199167 13 C 0.000288 -0.000002 -0.000000 -0.000007 0.006538 0.250572 14 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000068 -0.033895 15 H -0.000120 -0.000001 0.000000 0.000003 0.001669 -0.035364 16 H -0.000126 -0.000005 0.000000 0.000003 0.001632 -0.034912 17 C -0.000692 0.009658 -0.000130 0.000009 -0.000130 -0.002317 18 C 0.000021 0.000147 -0.000004 0.000000 -0.000000 -0.000513 19 C -0.000000 0.000004 -0.000000 0.000000 -0.000000 -0.000058 20 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000023 21 C -0.000000 0.000003 -0.000000 0.000000 -0.000000 -0.000191 22 C 0.000008 -0.000074 -0.000000 0.000000 -0.000003 0.003145 23 H -0.000016 -0.000015 0.000001 -0.000000 0.000004 0.000517 24 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 27 Br -0.000050 -0.000431 0.000007 -0.000001 0.000003 0.000017 28 H 0.000000 0.000138 -0.000070 -0.000000 -0.000000 -0.000000 29 H -0.000147 0.006028 0.001613 0.000002 0.000000 0.000000 30 H -0.000094 0.005009 0.001595 0.000004 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 0.000000 -0.000240 -0.000051 2 O 0.000000 -0.000000 -0.000000 0.000000 0.001433 0.000092 3 C -0.000033 0.000006 -0.000021 -0.000018 -0.052694 -0.005468 4 C 0.006113 0.000078 -0.000336 -0.000279 0.250020 -0.051445 5 C -0.043959 0.003078 -0.005217 -0.005136 -0.053750 -0.000074 6 C -0.007895 0.000151 0.005508 0.005724 0.009685 -0.000078 7 C 0.000288 0.000000 -0.000120 -0.000126 -0.000692 0.000021 8 C -0.000002 -0.000000 -0.000001 -0.000005 0.009658 0.000147 9 H -0.000000 -0.000000 0.000000 0.000000 -0.000130 -0.000004 10 H -0.000007 -0.000000 0.000003 0.000003 0.000009 0.000000 11 H 0.006538 -0.000068 0.001669 0.001632 -0.000130 -0.000000 12 O 0.250572 -0.033895 -0.035364 -0.034912 -0.002317 -0.000513 13 C 4.891148 0.386789 0.361984 0.363206 -0.000039 0.000007 14 H 0.386789 0.536704 -0.032415 -0.031322 -0.000051 0.000003 15 H 0.361984 -0.032415 0.604093 -0.049637 0.000052 -0.000001 16 H 0.363206 -0.031322 -0.049637 0.596562 0.000021 -0.000001 17 C -0.000039 -0.000051 0.000052 0.000021 4.881686 0.504265 18 C 0.000007 0.000003 -0.000001 -0.000001 0.504265 4.847086 19 C -0.000000 0.000000 -0.000000 0.000000 -0.025020 0.492490 20 C -0.000001 -0.000000 0.000000 0.000000 -0.035964 -0.025170 21 C 0.000004 0.000001 0.000000 -0.000000 -0.019011 -0.044514 22 C -0.000051 0.000021 -0.000010 0.000005 0.518368 -0.024948 23 H -0.000018 -0.000003 0.000003 0.000002 -0.040559 0.005765 24 H 0.000000 0.000000 -0.000000 0.000000 0.003740 0.000914 25 H -0.000000 -0.000000 0.000000 0.000000 0.000792 0.004020 26 H 0.000000 0.000000 0.000000 -0.000000 0.004488 -0.039251 27 Br -0.000007 -0.000001 0.000000 0.000002 -0.061332 0.266611 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000062 0.000031 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000026 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000036 -0.000004 19 20 21 22 23 24 1 C 0.000003 -0.000001 0.000001 0.000005 -0.000001 -0.000000 2 O -0.000289 0.000021 -0.000049 -0.000467 -0.000006 0.000000 3 C 0.000118 0.000028 -0.000007 0.000250 0.000323 -0.000001 4 C 0.007759 0.000011 0.006811 -0.054998 -0.006444 -0.000189 5 C -0.000035 0.000030 0.000197 -0.003576 0.001686 -0.000006 6 C 0.000002 0.000000 0.000003 0.000148 -0.000099 -0.000000 7 C -0.000000 0.000000 -0.000000 0.000008 -0.000016 0.000000 8 C 0.000004 0.000000 0.000003 -0.000074 -0.000015 -0.000000 9 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000000 10 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000003 0.000004 0.000000 12 O -0.000058 0.000023 -0.000191 0.003145 0.000517 -0.000001 13 C -0.000000 -0.000001 0.000004 -0.000051 -0.000018 0.000000 14 H 0.000000 -0.000000 0.000001 0.000021 -0.000003 0.000000 15 H -0.000000 0.000000 0.000000 -0.000010 0.000003 -0.000000 16 H 0.000000 0.000000 -0.000000 0.000005 0.000002 0.000000 17 C -0.025020 -0.035964 -0.019011 0.518368 -0.040559 0.003740 18 C 0.492490 -0.025170 -0.044514 -0.024948 0.005765 0.000914 19 C 4.998276 0.515710 -0.025592 -0.054789 0.000471 0.004338 20 C 0.515710 4.872792 0.539460 -0.027002 0.004702 -0.042693 21 C -0.025592 0.539460 4.887238 0.514192 -0.044643 0.356501 22 C -0.054789 -0.027002 0.514192 4.937319 0.356086 -0.037743 23 H 0.000471 0.004702 -0.044643 0.356086 0.591328 -0.005450 24 H 0.004338 -0.042693 0.356501 -0.037743 -0.005450 0.595352 25 H -0.040303 0.358089 -0.040986 0.004311 -0.000191 -0.005147 26 H 0.357130 -0.041636 0.004401 0.000520 0.000017 -0.000175 27 Br -0.070637 0.005793 0.000016 0.006594 -0.000127 0.000009 28 H 0.000001 -0.000000 0.000000 0.000002 -0.000000 0.000000 29 H 0.000001 0.000000 -0.000000 -0.000002 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000468 0.386946 0.362879 0.362263 2 O 0.000000 -0.000002 0.000949 -0.033649 -0.035016 -0.035202 3 C 0.000000 -0.000003 -0.001515 0.003137 -0.004653 -0.005696 4 C 0.000007 -0.000136 -0.010736 0.000085 -0.000186 -0.000413 5 C 0.000000 -0.000001 0.000136 0.000006 -0.000029 -0.000011 6 C 0.000000 -0.000000 0.000124 -0.000000 -0.000002 -0.000004 7 C -0.000000 0.000000 -0.000050 0.000000 -0.000147 -0.000094 8 C 0.000000 -0.000000 -0.000431 0.000138 0.006028 0.005009 9 H -0.000000 0.000000 0.000007 -0.000070 0.001613 0.001595 10 H -0.000000 -0.000000 -0.000001 -0.000000 0.000002 0.000004 11 H -0.000000 0.000000 0.000003 -0.000000 0.000000 0.000000 12 O 0.000000 -0.000000 0.000017 -0.000000 0.000000 -0.000000 13 C -0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 14 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 0.000002 -0.000000 -0.000000 0.000000 17 C 0.000792 0.004488 -0.061332 -0.000062 0.000026 0.000036 18 C 0.004020 -0.039251 0.266611 0.000031 0.000003 -0.000004 19 C -0.040303 0.357130 -0.070637 0.000001 0.000001 -0.000000 20 C 0.358089 -0.041636 0.005793 -0.000000 0.000000 0.000000 21 C -0.040986 0.004401 0.000016 0.000000 -0.000000 0.000000 22 C 0.004311 0.000520 0.006594 0.000002 -0.000002 0.000000 23 H -0.000191 0.000017 -0.000127 -0.000000 -0.000000 0.000000 24 H -0.005147 -0.000175 0.000009 0.000000 0.000000 -0.000000 25 H 0.591726 -0.005547 -0.000161 -0.000000 0.000000 0.000000 26 H -0.005547 0.573545 -0.002245 0.000000 -0.000000 -0.000000 27 Br -0.000161 -0.002245 35.008655 -0.000028 0.000347 0.000034 28 H -0.000000 0.000000 -0.000028 0.535531 -0.030415 -0.033150 29 H 0.000000 -0.000000 0.000347 -0.030415 0.593503 -0.049281 30 H 0.000000 -0.000000 0.000034 -0.033150 -0.049281 0.606101 Mulliken charges: 1 1 C -0.213779 2 O -0.507140 3 C 0.370005 4 C -0.107370 5 C 0.357301 6 C -0.203530 7 C -0.139145 8 C -0.202455 9 H 0.128891 10 H 0.129775 11 H 0.128473 12 O -0.506919 13 C -0.214637 14 H 0.170923 15 H 0.149809 16 H 0.154281 17 C 0.107714 18 C 0.070069 19 C -0.159581 20 C -0.124191 21 C -0.133833 22 C -0.137312 23 H 0.136668 24 H 0.130551 25 H 0.133391 26 H 0.148894 27 Br -0.142494 28 H 0.171496 29 H 0.155329 30 H 0.148814 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261861 2 O -0.507140 3 C 0.370005 4 C -0.107370 5 C 0.357301 6 C -0.075057 7 C -0.009371 8 C -0.073564 12 O -0.506919 13 C 0.260376 17 C 0.107714 18 C 0.070069 19 C -0.010687 20 C 0.009200 21 C -0.003282 22 C -0.000643 27 Br -0.142494 Electronic spatial extent (au): = 4571.1917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7013 Y= 0.3915 Z= 0.9281 Tot= 1.9771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.5713 YY= -95.2914 ZZ= -109.4387 XY= -0.2088 XZ= -3.6145 YZ= -3.2448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5292 YY= 5.8090 ZZ= -8.3382 XY= -0.2088 XZ= -3.6145 YZ= -3.2448 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.4493 YYY= -42.2078 ZZZ= -46.6420 XYY= 13.4527 XXY= 6.8612 XXZ= -20.4779 XZZ= -12.4505 YZZ= -5.9840 YYZ= -5.8821 XYZ= -16.8004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2608.2190 YYYY= -1812.2432 ZZZZ= -957.1594 XXXY= 31.7487 XXXZ= 18.2417 YYYX= 96.1923 YYYZ= -37.7858 ZZZX= 59.4964 ZZZY= 49.7025 XXYY= -740.7907 XXZZ= -644.2234 YYZZ= -438.5567 XXYZ= 4.1524 YYXZ= -4.9512 ZZXY= 13.9972 N-N= 1.580356142606D+03 E-N=-1.090303212645D+04 KE= 3.241183069545D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.895609 583.645952 2 O -61.857015 119.578510 3 O -56.377973 117.107580 4 O -56.373882 117.138191 5 O -56.373794 117.147779 6 O -19.174863 29.022949 7 O -19.173430 29.022870 8 O -10.246841 15.885542 9 O -10.245963 15.885539 10 O -10.238933 15.884328 11 O -10.236854 15.884308 12 O -10.233950 15.883590 13 O -10.201558 15.882603 14 O -10.191113 15.877341 15 O -10.190711 15.880348 16 O -10.189985 15.882253 17 O -10.187905 15.878080 18 O -10.187161 15.881423 19 O -10.186701 15.883842 20 O -10.179441 15.879733 21 O -10.178984 15.879757 22 O -8.567713 27.619002 23 O -6.521467 26.120771 24 O -6.508884 26.149574 25 O -6.508477 26.145511 26 O -2.637177 21.382259 27 O -2.633623 21.396389 28 O -2.633321 21.393446 29 O -2.623272 21.404298 30 O -2.623269 21.404181 31 O -1.062314 2.504303 32 O -1.060204 2.531029 33 O -0.867287 1.614256 34 O -0.842717 1.588801 35 O -0.786960 2.389841 36 O -0.775905 1.751086 37 O -0.750257 1.744967 38 O -0.733471 1.694966 39 O -0.709692 2.452053 40 O -0.700971 1.606444 41 O -0.682785 1.697235 42 O -0.622352 1.557808 43 O -0.596338 1.543576 44 O -0.581924 1.661387 45 O -0.576588 1.633558 46 O -0.537588 1.481849 47 O -0.507972 1.337056 48 O -0.496770 1.414948 49 O -0.483779 1.576204 50 O -0.474460 1.394336 51 O -0.469769 1.257762 52 O -0.463108 1.248193 53 O -0.453233 1.391258 54 O -0.443610 1.425544 55 O -0.441019 1.483707 56 O -0.419785 1.307069 57 O -0.407084 1.625515 58 O -0.404085 1.469009 59 O -0.389895 1.469538 60 O -0.381182 1.228714 61 O -0.376951 1.220853 62 O -0.361969 1.279607 63 O -0.352770 1.573277 64 O -0.340688 1.741171 65 O -0.339876 1.696684 66 O -0.332114 2.085012 67 O -0.317331 1.950114 68 O -0.300434 1.601129 69 O -0.294859 1.774068 70 O -0.270431 2.463559 71 O -0.247991 1.239334 72 O -0.228831 1.731981 73 O -0.216038 1.579442 74 O -0.213066 1.545341 75 V -0.009261 1.449875 76 V 0.001445 1.427760 77 V 0.011287 1.535967 78 V 0.022655 2.197245 79 V 0.026054 1.740808 80 V 0.091915 1.288506 81 V 0.106545 1.269884 82 V 0.108545 1.076701 83 V 0.116984 1.110150 84 V 0.134032 1.746990 85 V 0.140337 1.619291 86 V 0.151819 1.061584 87 V 0.155142 1.081594 88 V 0.156573 1.727176 89 V 0.160204 1.019851 90 V 0.168055 1.161960 91 V 0.169249 1.236929 92 V 0.171672 1.449407 93 V 0.183577 1.277388 94 V 0.188650 1.359533 95 V 0.191208 1.319905 96 V 0.203533 1.233122 97 V 0.240120 2.093063 98 V 0.257017 2.250396 99 V 0.260993 1.693875 100 V 0.285979 2.006447 101 V 0.297040 1.923770 102 V 0.302296 1.595231 103 V 0.317107 1.670281 104 V 0.331861 1.853401 105 V 0.352860 1.806775 106 V 0.370756 2.121291 107 V 0.375854 2.196991 108 V 0.401028 2.089273 109 V 0.435258 2.232216 110 V 0.446763 2.406141 111 V 0.457218 2.341278 112 V 0.464978 2.127171 113 V 0.471009 2.238830 114 V 0.485059 2.340385 115 V 0.488618 2.574262 116 V 0.499565 2.309965 117 V 0.504461 2.395123 118 V 0.513062 2.148286 119 V 0.530061 2.067471 120 V 0.530542 2.259446 121 V 0.534837 2.107777 122 V 0.552492 2.056177 123 V 0.558349 2.084138 124 V 0.563705 2.431947 125 V 0.569432 2.008861 126 V 0.575287 2.269545 127 V 0.578307 2.300181 128 V 0.585509 2.108649 129 V 0.588442 2.317652 130 V 0.603476 2.312714 131 V 0.607458 2.012131 132 V 0.611963 2.258250 133 V 0.616929 2.101326 134 V 0.621510 2.419072 135 V 0.630651 2.127748 136 V 0.637960 2.358710 137 V 0.643296 2.425696 138 V 0.649732 2.957969 139 V 0.666601 2.283128 140 V 0.681543 2.268802 141 V 0.687053 2.364149 142 V 0.705383 2.310620 143 V 0.732781 2.310863 144 V 0.735391 2.307222 145 V 0.751306 2.364445 146 V 0.762886 2.486170 147 V 0.783783 2.343167 148 V 0.810304 2.569211 149 V 0.822769 2.670968 150 V 0.834640 2.770443 151 V 0.842046 2.759480 152 V 0.847143 2.717289 153 V 0.847401 2.603713 154 V 0.850712 2.672662 155 V 0.855876 2.540518 156 V 0.856881 2.557656 157 V 0.865798 2.688244 158 V 0.869570 2.508968 159 V 0.876121 2.315942 160 V 0.891792 2.549379 161 V 0.899169 2.608085 162 V 0.920231 2.604902 163 V 0.930741 2.663414 164 V 0.937402 2.612048 165 V 0.944109 2.485582 166 V 0.958761 2.382108 167 V 0.974762 2.699490 168 V 0.991004 2.601467 169 V 1.003868 2.511616 170 V 1.011293 2.416867 171 V 1.025900 2.629434 172 V 1.056896 2.630806 173 V 1.059853 2.570458 174 V 1.075982 2.928391 175 V 1.078325 2.666150 176 V 1.099528 2.276425 177 V 1.116457 2.896113 178 V 1.125377 2.861280 179 V 1.142573 2.883238 180 V 1.153158 2.510690 181 V 1.188891 2.569642 182 V 1.204850 2.375066 183 V 1.222234 2.620191 184 V 1.234014 2.483713 185 V 1.239951 2.491151 186 V 1.275424 2.485512 187 V 1.286141 2.543232 188 V 1.319020 2.716789 189 V 1.331601 2.683171 190 V 1.362746 2.613268 191 V 1.392277 2.564615 192 V 1.403949 2.701840 193 V 1.423870 2.889063 194 V 1.431496 2.727606 195 V 1.448045 2.651594 196 V 1.470129 2.709891 197 V 1.472071 2.713936 198 V 1.476399 2.660546 199 V 1.485277 2.681540 200 V 1.494991 2.711019 201 V 1.521011 2.719372 202 V 1.528274 2.741848 203 V 1.542937 2.915965 204 V 1.557664 3.328016 205 V 1.578399 2.840293 206 V 1.630345 5.387660 207 V 1.673944 2.959418 208 V 1.702060 2.920297 209 V 1.718857 2.993171 210 V 1.743155 2.973462 211 V 1.762065 3.184482 212 V 1.790699 3.288403 213 V 1.813175 3.239041 214 V 1.830087 3.239461 215 V 1.842016 3.311950 216 V 1.868108 3.164980 217 V 1.887450 3.309270 218 V 1.916030 3.357546 219 V 1.932974 3.235009 220 V 1.943010 3.455629 221 V 1.943881 3.282481 222 V 1.952072 3.599976 223 V 1.963482 3.281202 224 V 1.982028 3.358528 225 V 1.987257 3.401195 226 V 2.013877 3.479077 227 V 2.047204 3.682392 228 V 2.065753 3.767965 229 V 2.069845 3.654224 230 V 2.086157 3.573615 231 V 2.101707 3.782655 232 V 2.111762 3.431531 233 V 2.127984 3.654494 234 V 2.131236 3.629581 235 V 2.145539 3.408528 236 V 2.168241 3.581532 237 V 2.175078 3.565795 238 V 2.204580 3.444197 239 V 2.211514 3.533184 240 V 2.224636 3.543532 241 V 2.243806 3.513951 242 V 2.255236 3.682603 243 V 2.263488 3.562105 244 V 2.273843 3.600742 245 V 2.293384 3.546889 246 V 2.302307 3.572963 247 V 2.347471 3.844020 248 V 2.354436 3.621248 249 V 2.385053 3.709752 250 V 2.399636 3.860721 251 V 2.402633 3.829772 252 V 2.413428 3.773623 253 V 2.503336 3.788722 254 V 2.539700 3.997585 255 V 2.559465 4.067664 256 V 2.564505 4.154795 257 V 2.586547 4.035102 258 V 2.628732 4.327859 259 V 2.638121 4.028222 260 V 2.642535 4.175120 261 V 2.681240 4.470713 262 V 2.687116 4.204698 263 V 2.696348 4.240126 264 V 2.735299 4.403670 265 V 2.745629 4.470263 266 V 2.759856 4.656438 267 V 2.781243 4.539801 268 V 2.807150 4.624445 269 V 2.825972 4.472975 270 V 2.850324 4.641969 271 V 2.885137 4.546968 272 V 3.005057 4.888581 273 V 3.055807 4.878304 274 V 3.081452 4.925715 275 V 3.094337 4.838513 276 V 3.268577 5.108123 277 V 3.378483 5.275735 278 V 3.463667 5.305775 279 V 4.058396 10.377536 280 V 4.081947 10.241465 281 V 4.092550 10.218847 282 V 4.113084 10.196309 283 V 4.119206 10.279348 284 V 4.163423 10.225254 285 V 4.216838 10.213848 286 V 4.246879 10.238400 287 V 4.306379 10.317544 288 V 4.365837 10.329664 289 V 4.374390 10.478806 290 V 4.417330 10.262615 291 V 4.489216 11.061629 292 V 4.629425 11.309745 293 V 4.721382 10.577668 294 V 4.878250 10.842347 295 V 8.656831 33.362397 296 V 73.437310 338.350877 Total kinetic energy from orbitals= 3.241183069545D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 2'-Bromo-2-,6-dimethoxybenzene Storage needed: 265874 in NPA, 352282 in NBO ( 104852800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.12713 2 C 1 S Val( 2S) 1.09833 -0.27452 3 C 1 S Ryd( 3S) 0.00146 1.15496 4 C 1 S Ryd( 4S) 0.00002 4.19130 5 C 1 px Val( 2p) 1.22162 -0.09786 6 C 1 px Ryd( 3p) 0.00283 0.70856 7 C 1 py Val( 2p) 0.77118 -0.06478 8 C 1 py Ryd( 3p) 0.00261 0.57274 9 C 1 pz Val( 2p) 1.20979 -0.09562 10 C 1 pz Ryd( 3p) 0.00057 0.61575 11 C 1 dxy Ryd( 3d) 0.00132 2.04210 12 C 1 dxz Ryd( 3d) 0.00110 2.10743 13 C 1 dyz Ryd( 3d) 0.00166 1.99835 14 C 1 dx2y2 Ryd( 3d) 0.00165 2.13512 15 C 1 dz2 Ryd( 3d) 0.00088 1.99693 16 O 2 S Cor( 1S) 1.99973 -18.96350 17 O 2 S Val( 2S) 1.58641 -0.85322 18 O 2 S Ryd( 3S) 0.00082 2.32685 19 O 2 S Ryd( 4S) 0.00008 3.46096 20 O 2 px Val( 2p) 1.71239 -0.31359 21 O 2 px Ryd( 3p) 0.00238 1.21664 22 O 2 py Val( 2p) 1.42854 -0.29151 23 O 2 py Ryd( 3p) 0.00080 1.48446 24 O 2 pz Val( 2p) 1.77977 -0.29836 25 O 2 pz Ryd( 3p) 0.00217 1.12543 26 O 2 dxy Ryd( 3d) 0.00127 2.47043 27 O 2 dxz Ryd( 3d) 0.00156 2.12242 28 O 2 dyz Ryd( 3d) 0.00046 2.15401 29 O 2 dx2y2 Ryd( 3d) 0.00128 2.36616 30 O 2 dz2 Ryd( 3d) 0.00082 2.17307 31 C 3 S Cor( 1S) 1.99874 -10.10659 32 C 3 S Val( 2S) 0.81996 -0.11909 33 C 3 S Ryd( 3S) 0.00169 1.22820 34 C 3 S Ryd( 4S) 0.00013 3.92003 35 C 3 px Val( 2p) 0.92316 -0.02208 36 C 3 px Ryd( 3p) 0.00798 1.01032 37 C 3 py Val( 2p) 0.94450 -0.03373 38 C 3 py Ryd( 3p) 0.00410 0.97765 39 C 3 pz Val( 2p) 0.93332 -0.08765 40 C 3 pz Ryd( 3p) 0.00156 0.72235 41 C 3 dxy Ryd( 3d) 0.00161 2.40027 42 C 3 dxz Ryd( 3d) 0.00142 2.10378 43 C 3 dyz Ryd( 3d) 0.00107 2.13470 44 C 3 dx2y2 Ryd( 3d) 0.00126 2.45311 45 C 3 dz2 Ryd( 3d) 0.00104 2.23291 46 C 4 S Cor( 1S) 1.99888 -10.03334 47 C 4 S Val( 2S) 0.86369 -0.11750 48 C 4 S Ryd( 3S) 0.00113 1.15904 49 C 4 S Ryd( 4S) 0.00006 4.27339 50 C 4 px Val( 2p) 1.06704 -0.03849 51 C 4 px Ryd( 3p) 0.00526 1.22792 52 C 4 py Val( 2p) 1.08883 -0.05349 53 C 4 py Ryd( 3p) 0.00447 1.00528 54 C 4 pz Val( 2p) 1.10292 -0.08778 55 C 4 pz Ryd( 3p) 0.00402 0.79949 56 C 4 dxy Ryd( 3d) 0.00074 2.44976 57 C 4 dxz Ryd( 3d) 0.00059 2.17741 58 C 4 dyz Ryd( 3d) 0.00044 2.18779 59 C 4 dx2y2 Ryd( 3d) 0.00059 2.44326 60 C 4 dz2 Ryd( 3d) 0.00042 2.25241 61 C 5 S Cor( 1S) 1.99874 -10.10768 62 C 5 S Val( 2S) 0.82079 -0.12070 63 C 5 S Ryd( 3S) 0.00163 1.22504 64 C 5 S Ryd( 4S) 0.00012 3.91625 65 C 5 px Val( 2p) 1.04208 -0.03436 66 C 5 px Ryd( 3p) 0.00635 0.98810 67 C 5 py Val( 2p) 0.79442 -0.01977 68 C 5 py Ryd( 3p) 0.00588 0.98878 69 C 5 pz Val( 2p) 0.96918 -0.09282 70 C 5 pz Ryd( 3p) 0.00114 0.72209 71 C 5 dxy Ryd( 3d) 0.00152 2.44803 72 C 5 dxz Ryd( 3d) 0.00093 2.09401 73 C 5 dyz Ryd( 3d) 0.00158 2.15026 74 C 5 dx2y2 Ryd( 3d) 0.00154 2.40012 75 C 5 dz2 Ryd( 3d) 0.00082 2.21647 76 C 6 S Cor( 1S) 1.99901 -10.03176 77 C 6 S Val( 2S) 0.95210 -0.15770 78 C 6 S Ryd( 3S) 0.00064 1.22713 79 C 6 S Ryd( 4S) 0.00005 4.03416 80 C 6 px Val( 2p) 1.12437 -0.04613 81 C 6 px Ryd( 3p) 0.00381 0.94930 82 C 6 py Val( 2p) 1.13218 -0.05104 83 C 6 py Ryd( 3p) 0.00348 0.94637 84 C 6 pz Val( 2p) 1.12161 -0.09450 85 C 6 pz Ryd( 3p) 0.00149 0.72243 86 C 6 dxy Ryd( 3d) 0.00066 2.36869 87 C 6 dxz Ryd( 3d) 0.00050 2.03281 88 C 6 dyz Ryd( 3d) 0.00049 2.05551 89 C 6 dx2y2 Ryd( 3d) 0.00058 2.39152 90 C 6 dz2 Ryd( 3d) 0.00039 2.16192 91 C 7 S Cor( 1S) 1.99912 -10.04253 92 C 7 S Val( 2S) 0.95191 -0.15752 93 C 7 S Ryd( 3S) 0.00070 1.33632 94 C 7 S Ryd( 4S) 0.00004 3.91063 95 C 7 px Val( 2p) 1.17552 -0.04977 96 C 7 px Ryd( 3p) 0.00513 1.09519 97 C 7 py Val( 2p) 1.06169 -0.03364 98 C 7 py Ryd( 3p) 0.00441 0.73841 99 C 7 pz Val( 2p) 0.99377 -0.08507 100 C 7 pz Ryd( 3p) 0.00121 0.65094 101 C 7 dxy Ryd( 3d) 0.00067 2.31808 102 C 7 dxz Ryd( 3d) 0.00037 1.95510 103 C 7 dyz Ryd( 3d) 0.00057 2.13202 104 C 7 dx2y2 Ryd( 3d) 0.00077 2.30940 105 C 7 dz2 Ryd( 3d) 0.00056 2.14341 106 C 8 S Cor( 1S) 1.99901 -10.03111 107 C 8 S Val( 2S) 0.95194 -0.15694 108 C 8 S Ryd( 3S) 0.00065 1.22349 109 C 8 S Ryd( 4S) 0.00005 4.03962 110 C 8 px Val( 2p) 1.07866 -0.04112 111 C 8 px Ryd( 3p) 0.00392 0.82089 112 C 8 py Val( 2p) 1.19032 -0.05618 113 C 8 py Ryd( 3p) 0.00342 1.11127 114 C 8 pz Val( 2p) 1.10779 -0.09261 115 C 8 pz Ryd( 3p) 0.00146 0.68735 116 C 8 dxy Ryd( 3d) 0.00055 2.39172 117 C 8 dxz Ryd( 3d) 0.00044 2.10311 118 C 8 dyz Ryd( 3d) 0.00044 2.01135 119 C 8 dx2y2 Ryd( 3d) 0.00073 2.33817 120 C 8 dz2 Ryd( 3d) 0.00045 2.17183 121 H 9 S Val( 1S) 0.76079 0.09388 122 H 9 S Ryd( 2S) 0.00087 0.63523 123 H 10 S Val( 1S) 0.76220 0.09746 124 H 10 S Ryd( 2S) 0.00082 0.57106 125 H 11 S Val( 1S) 0.76114 0.09314 126 H 11 S Ryd( 2S) 0.00088 0.63540 127 O 12 S Cor( 1S) 1.99974 -18.96550 128 O 12 S Val( 2S) 1.58756 -0.85516 129 O 12 S Ryd( 3S) 0.00081 2.29591 130 O 12 S Ryd( 4S) 0.00007 3.48366 131 O 12 px Val( 2p) 1.72130 -0.31390 132 O 12 px Ryd( 3p) 0.00211 1.29673 133 O 12 py Val( 2p) 1.43283 -0.29476 134 O 12 py Ryd( 3p) 0.00113 1.36151 135 O 12 pz Val( 2p) 1.76680 -0.29879 136 O 12 pz Ryd( 3p) 0.00199 1.16048 137 O 12 dxy Ryd( 3d) 0.00125 2.48853 138 O 12 dxz Ryd( 3d) 0.00150 2.04458 139 O 12 dyz Ryd( 3d) 0.00058 2.21577 140 O 12 dx2y2 Ryd( 3d) 0.00135 2.35006 141 O 12 dz2 Ryd( 3d) 0.00069 2.16467 142 C 13 S Cor( 1S) 1.99943 -10.12924 143 C 13 S Val( 2S) 1.09825 -0.27675 144 C 13 S Ryd( 3S) 0.00146 1.15254 145 C 13 S Ryd( 4S) 0.00002 4.18939 146 C 13 px Val( 2p) 1.05266 -0.08450 147 C 13 px Ryd( 3p) 0.00311 0.60326 148 C 13 py Val( 2p) 1.00970 -0.08795 149 C 13 py Ryd( 3p) 0.00213 0.70173 150 C 13 pz Val( 2p) 1.14095 -0.09253 151 C 13 pz Ryd( 3p) 0.00068 0.58670 152 C 13 dxy Ryd( 3d) 0.00176 2.18343 153 C 13 dxz Ryd( 3d) 0.00155 2.14793 154 C 13 dyz Ryd( 3d) 0.00110 1.95254 155 C 13 dx2y2 Ryd( 3d) 0.00101 1.96947 156 C 13 dz2 Ryd( 3d) 0.00120 2.01060 157 H 14 S Val( 1S) 0.77013 0.07999 158 H 14 S Ryd( 2S) 0.00054 0.59867 159 H 15 S Val( 1S) 0.79730 0.05425 160 H 15 S Ryd( 2S) 0.00186 0.65325 161 H 16 S Val( 1S) 0.79427 0.05698 162 H 16 S Ryd( 2S) 0.00186 0.65352 163 C 17 S Cor( 1S) 1.99886 -10.04365 164 C 17 S Val( 2S) 0.86490 -0.12144 165 C 17 S Ryd( 3S) 0.00154 1.09189 166 C 17 S Ryd( 4S) 0.00007 4.34622 167 C 17 px Val( 2p) 1.07258 -0.04363 168 C 17 px Ryd( 3p) 0.00607 1.18847 169 C 17 py Val( 2p) 1.03881 -0.07354 170 C 17 py Ryd( 3p) 0.00539 0.88899 171 C 17 pz Val( 2p) 1.05864 -0.06692 172 C 17 pz Ryd( 3p) 0.00365 0.84573 173 C 17 dxy Ryd( 3d) 0.00059 2.28193 174 C 17 dxz Ryd( 3d) 0.00080 2.32868 175 C 17 dyz Ryd( 3d) 0.00043 2.38920 176 C 17 dx2y2 Ryd( 3d) 0.00057 2.38970 177 C 17 dz2 Ryd( 3d) 0.00054 2.10353 178 C 18 S Cor( 1S) 1.99852 -10.09627 179 C 18 S Val( 2S) 0.94014 -0.20114 180 C 18 S Ryd( 3S) 0.00105 1.10994 181 C 18 S Ryd( 4S) 0.00005 4.14481 182 C 18 px Val( 2p) 1.09037 -0.06576 183 C 18 px Ryd( 3p) 0.00687 0.80660 184 C 18 py Val( 2p) 1.02189 -0.13321 185 C 18 py Ryd( 3p) 0.00371 0.81691 186 C 18 pz Val( 2p) 1.00487 -0.13387 187 C 18 pz Ryd( 3p) 0.00517 0.88866 188 C 18 dxy Ryd( 3d) 0.00077 2.13175 189 C 18 dxz Ryd( 3d) 0.00083 2.23472 190 C 18 dyz Ryd( 3d) 0.00093 2.16198 191 C 18 dx2y2 Ryd( 3d) 0.00076 2.27045 192 C 18 dz2 Ryd( 3d) 0.00092 2.00867 193 C 19 S Cor( 1S) 1.99892 -10.03834 194 C 19 S Val( 2S) 0.95606 -0.16365 195 C 19 S Ryd( 3S) 0.00093 1.11946 196 C 19 S Ryd( 4S) 0.00005 4.09948 197 C 19 px Val( 2p) 1.13966 -0.05508 198 C 19 px Ryd( 3p) 0.00468 0.90476 199 C 19 py Val( 2p) 1.04499 -0.07711 200 C 19 py Ryd( 3p) 0.00268 0.70983 201 C 19 pz Val( 2p) 1.09190 -0.06779 202 C 19 pz Ryd( 3p) 0.00398 0.82650 203 C 19 dxy Ryd( 3d) 0.00053 2.10582 204 C 19 dxz Ryd( 3d) 0.00068 2.17734 205 C 19 dyz Ryd( 3d) 0.00046 2.31672 206 C 19 dx2y2 Ryd( 3d) 0.00056 2.23858 207 C 19 dz2 Ryd( 3d) 0.00050 2.02576 208 C 20 S Cor( 1S) 1.99908 -10.04304 209 C 20 S Val( 2S) 0.96048 -0.16453 210 C 20 S Ryd( 3S) 0.00050 1.29732 211 C 20 S Ryd( 4S) 0.00003 3.92965 212 C 20 px Val( 2p) 1.18214 -0.05032 213 C 20 px Ryd( 3p) 0.00494 1.08247 214 C 20 py Val( 2p) 1.03308 -0.07224 215 C 20 py Ryd( 3p) 0.00222 0.69141 216 C 20 pz Val( 2p) 1.03767 -0.05681 217 C 20 pz Ryd( 3p) 0.00294 0.68019 218 C 20 dxy Ryd( 3d) 0.00054 2.04582 219 C 20 dxz Ryd( 3d) 0.00052 2.18017 220 C 20 dyz Ryd( 3d) 0.00041 2.36092 221 C 20 dx2y2 Ryd( 3d) 0.00069 2.16617 222 C 20 dz2 Ryd( 3d) 0.00065 2.06072 223 C 21 S Cor( 1S) 1.99909 -10.03926 224 C 21 S Val( 2S) 0.95947 -0.16251 225 C 21 S Ryd( 3S) 0.00056 1.28070 226 C 21 S Ryd( 4S) 0.00004 3.94819 227 C 21 px Val( 2p) 1.06567 -0.03015 228 C 21 px Ryd( 3p) 0.00456 0.71051 229 C 21 py Val( 2p) 1.08275 -0.07728 230 C 21 py Ryd( 3p) 0.00244 0.83506 231 C 21 pz Val( 2p) 1.11606 -0.06676 232 C 21 pz Ryd( 3p) 0.00332 0.91917 233 C 21 dxy Ryd( 3d) 0.00058 2.13878 234 C 21 dxz Ryd( 3d) 0.00058 2.23032 235 C 21 dyz Ryd( 3d) 0.00066 2.20799 236 C 21 dx2y2 Ryd( 3d) 0.00049 2.27276 237 C 21 dz2 Ryd( 3d) 0.00046 1.98881 238 C 22 S Cor( 1S) 1.99901 -10.03820 239 C 22 S Val( 2S) 0.95116 -0.15253 240 C 22 S Ryd( 3S) 0.00070 1.16442 241 C 22 S Ryd( 4S) 0.00005 4.09903 242 C 22 px Val( 2p) 1.14014 -0.04267 243 C 22 px Ryd( 3p) 0.00394 1.01589 244 C 22 py Val( 2p) 1.02170 -0.06773 245 C 22 py Ryd( 3p) 0.00198 0.71661 246 C 22 pz Val( 2p) 1.06627 -0.05845 247 C 22 pz Ryd( 3p) 0.00330 0.81858 248 C 22 dxy Ryd( 3d) 0.00055 2.12751 249 C 22 dxz Ryd( 3d) 0.00076 2.20717 250 C 22 dyz Ryd( 3d) 0.00044 2.33734 251 C 22 dx2y2 Ryd( 3d) 0.00060 2.24431 252 C 22 dz2 Ryd( 3d) 0.00051 2.06182 253 H 23 S Val( 1S) 0.75532 0.10360 254 H 23 S Ryd( 2S) 0.00092 0.57808 255 H 24 S Val( 1S) 0.76130 0.09850 256 H 24 S Ryd( 2S) 0.00086 0.56783 257 H 25 S Val( 1S) 0.76010 0.09756 258 H 25 S Ryd( 2S) 0.00082 0.56664 259 H 26 S Val( 1S) 0.74744 0.10296 260 H 26 S Ryd( 2S) 0.00113 0.57569 261 Br 27 S Cor( 1S) 2.00000 -476.67832 262 Br 27 S Cor( 2S) 1.99996 -67.94749 263 Br 27 S Cor( 3S) 1.99976 -8.33098 264 Br 27 S Val( 4S) 1.86332 -0.98805 265 Br 27 S Ryd( 5S) 0.00393 0.46039 266 Br 27 S Ryd( 6S) 0.00004 1.73225 267 Br 27 S Ryd( 8S) 0.00000 55.40435 268 Br 27 S Ryd( 7S) 0.00000 26.39124 269 Br 27 px Cor( 2p) 1.99999 -56.37124 270 Br 27 px Cor( 3p) 1.99998 -6.50324 271 Br 27 px Val( 4p) 1.95439 -0.27335 272 Br 27 px Ryd( 5p) 0.00108 0.59421 273 Br 27 py Cor( 2p) 1.99999 -56.37251 274 Br 27 py Cor( 3p) 1.99994 -6.50701 275 Br 27 py Val( 4p) 1.63561 -0.25501 276 Br 27 py Ryd( 5p) 0.00231 0.54686 277 Br 27 pz Cor( 2p) 1.99998 -56.37315 278 Br 27 pz Cor( 3p) 1.99991 -6.50882 279 Br 27 pz Val( 4p) 1.48167 -0.24497 280 Br 27 pz Ryd( 5p) 0.00281 0.56660 281 Br 27 dxy Cor( 3d) 1.99997 -2.62736 282 Br 27 dxy Ryd( 4d) 0.00054 0.68189 283 Br 27 dxz Cor( 3d) 1.99996 -2.62929 284 Br 27 dxz Ryd( 4d) 0.00082 0.76365 285 Br 27 dyz Cor( 3d) 1.99979 -2.63311 286 Br 27 dyz Ryd( 4d) 0.00206 1.00374 287 Br 27 dx2y2 Cor( 3d) 1.99995 -2.62734 288 Br 27 dx2y2 Ryd( 4d) 0.00127 0.64996 289 Br 27 dz2 Cor( 3d) 1.99992 -2.63255 290 Br 27 dz2 Ryd( 4d) 0.00217 0.74206 291 H 28 S Val( 1S) 0.76962 0.08262 292 H 28 S Ryd( 2S) 0.00054 0.60106 293 H 29 S Val( 1S) 0.79304 0.06004 294 H 29 S Ryd( 2S) 0.00188 0.65464 295 H 30 S Val( 1S) 0.79817 0.05588 296 H 30 S Ryd( 2S) 0.00185 0.65644 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 17 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 19 WARNING: Population inversion found on atom Br 27 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31445 1.99943 4.30092 0.01409 6.31445 O 2 -0.51849 1.99973 6.50712 0.01164 8.51849 C 3 0.35845 1.99874 3.62094 0.02188 5.64155 C 4 -0.13907 1.99888 4.12247 0.01772 6.13907 C 5 0.35328 1.99874 3.62647 0.02152 5.64672 C 6 -0.34135 1.99901 4.33025 0.01209 6.34135 C 7 -0.19643 1.99912 4.18289 0.01442 6.19643 C 8 -0.33983 1.99901 4.32870 0.01212 6.33983 H 9 0.23835 0.00000 0.76079 0.00087 0.76165 H 10 0.23698 0.00000 0.76220 0.00082 0.76302 H 11 0.23798 0.00000 0.76114 0.00088 0.76202 O 12 -0.51970 1.99974 6.50849 0.01148 8.51970 C 13 -0.31500 1.99943 4.30155 0.01402 6.31500 H 14 0.22933 0.00000 0.77013 0.00054 0.77067 H 15 0.20083 0.00000 0.79730 0.00186 0.79917 H 16 0.20387 0.00000 0.79427 0.00186 0.79613 C 17 -0.05343 1.99886 4.03492 0.01965 6.05343 C 18 -0.07686 1.99852 4.05728 0.02107 6.07686 C 19 -0.24658 1.99892 4.23262 0.01505 6.24658 C 20 -0.22591 1.99908 4.21339 0.01344 6.22591 C 21 -0.23672 1.99909 4.22395 0.01368 6.23672 C 22 -0.19111 1.99901 4.17927 0.01283 6.19111 H 23 0.24376 0.00000 0.75532 0.00092 0.75624 H 24 0.23784 0.00000 0.76130 0.00086 0.76216 H 25 0.23908 0.00000 0.76010 0.00082 0.76092 H 26 0.25143 0.00000 0.74744 0.00113 0.74857 Br 27 0.04889 27.99911 6.93498 0.01702 34.95111 H 28 0.22984 0.00000 0.76962 0.00054 0.77016 H 29 0.20508 0.00000 0.79304 0.00188 0.79492 H 30 0.19998 0.00000 0.79817 0.00185 0.80002 ======================================================================= * Total * -0.00000 59.98441 87.73703 0.27856 148.00000 Natural Population -------------------------------------------------------- Core 59.98441 ( 99.9740% of 60) Valence 87.73703 ( 99.7012% of 88) Natural Minimal Basis 147.72144 ( 99.8118% of 148) Natural Rydberg Basis 0.27856 ( 0.1882% of 148) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.82)2p( 2.80)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.86)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.82)2p( 2.81)3p( 0.01)3d( 0.01) C 6 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.23)3p( 0.01) C 8 [core]2S( 0.95)2p( 3.38)3p( 0.01) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) O 12 [core]2S( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 13 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) H 14 1S( 0.77) H 15 1S( 0.80) H 16 1S( 0.79) C 17 [core]2S( 0.86)2p( 3.17)3p( 0.02) C 18 [core]2S( 0.94)2p( 3.12)3p( 0.02) C 19 [core]2S( 0.96)2p( 3.28)3p( 0.01) C 20 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 21 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 22 [core]2S( 0.95)2p( 3.23)3p( 0.01) H 23 1S( 0.76) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.75) Br 27 [core]4S( 1.86)4p( 5.07)4d( 0.01)5p( 0.01) H 28 1S( 0.77) H 29 1S( 0.79) H 30 1S( 0.80) 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) 1.90 141.58413 6.41587 30 33 0 11 6 6 0.44 2(2) 1.90 141.58413 6.41587 30 33 0 11 6 6 0.44 3(1) 1.80 141.32363 6.67637 30 31 0 13 6 6 0.44 4(2) 1.80 141.32363 6.67637 30 31 0 13 6 6 0.44 5(1) 1.70 141.92863 6.07137 30 32 0 12 5 6 0.44 6(2) 1.70 141.92863 6.07137 30 32 0 12 5 6 0.44 7(1) 1.60 144.97039 3.02961 30 37 0 7 0 6 0.43 8(2) 1.60 144.41801 3.58199 30 36 0 8 1 6 0.43 9(3) 1.60 144.97039 3.02961 30 37 0 7 0 6 0.43 10(1) 1.50 144.97039 3.02961 30 37 0 7 0 6 0.43 11(2) 1.50 144.41801 3.58199 30 36 0 8 1 6 0.43 12(3) 1.50 144.97039 3.02961 30 37 0 7 0 6 0.43 13(1) 1.60 144.97039 3.02961 30 37 0 7 0 6 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 17 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 19 -------------------------------------------------------- Core 59.98444 ( 99.974% of 60) Valence Lewis 84.98595 ( 96.575% of 88) ================== ============================ Total Lewis 144.97039 ( 97.953% of 148) ----------------------------------------------------- Valence non-Lewis 2.83500 ( 1.916% of 148) Rydberg non-Lewis 0.19462 ( 0.131% of 148) ================== ============================ Total non-Lewis 3.02961 ( 2.047% of 148) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99273) BD ( 1) C 1 - O 2 ( 31.83%) 0.5642* C 1 s( 20.97%)p 3.76( 78.76%)d 0.01( 0.27%) 0.0002 0.4567 -0.0334 -0.0019 -0.1496 -0.0365 0.8559 0.0387 -0.1730 0.0014 -0.0158 0.0025 -0.0166 -0.0396 -0.0237 ( 68.17%) 0.8256* O 2 s( 28.43%)p 2.52( 71.51%)d 0.00( 0.06%) -0.0001 0.5331 -0.0069 0.0002 0.1916 -0.0198 -0.8099 -0.0065 0.1479 0.0069 -0.0188 -0.0010 -0.0032 -0.0089 -0.0141 2. (1.99077) BD ( 1) C 1 - H 28 ( 61.58%) 0.7847* C 1 s( 26.12%)p 2.83( 73.81%)d 0.00( 0.07%) -0.0001 0.5110 -0.0059 -0.0003 -0.7334 0.0111 -0.3421 0.0091 0.2880 -0.0061 0.0158 -0.0131 -0.0051 0.0148 -0.0073 ( 38.42%) 0.6198* H 28 s(100.00%) 1.0000 0.0009 3. (1.99590) BD ( 1) C 1 - H 29 ( 60.86%) 0.7801* C 1 s( 26.53%)p 2.77( 73.39%)d 0.00( 0.07%) 0.0001 0.5150 0.0113 0.0006 0.2483 -0.0121 -0.3773 -0.0140 -0.7277 0.0069 -0.0052 -0.0117 0.0183 -0.0006 0.0152 ( 39.14%) 0.6256* H 29 s(100.00%) 1.0000 0.0047 4. (1.99573) BD ( 1) C 1 - H 30 ( 60.62%) 0.7786* C 1 s( 26.45%)p 2.78( 73.48%)d 0.00( 0.07%) 0.0001 0.5142 0.0109 0.0005 0.6131 -0.0112 -0.0452 -0.0139 0.5970 0.0070 -0.0018 0.0222 -0.0020 0.0138 0.0068 ( 39.38%) 0.6275* H 30 s(100.00%) 1.0000 0.0046 5. (1.99084) BD ( 1) O 2 - C 3 ( 67.40%) 0.8210* O 2 s( 33.41%)p 1.99( 66.53%)d 0.00( 0.07%) -0.0000 0.5780 -0.0009 -0.0003 0.5922 0.0012 0.4623 0.0050 -0.3175 -0.0010 0.0120 -0.0152 -0.0063 0.0133 -0.0092 ( 32.60%) 0.5709* C 3 s( 24.62%)p 3.05( 75.17%)d 0.01( 0.21%) -0.0002 0.4955 -0.0247 -0.0051 -0.5893 -0.0385 -0.5374 -0.0078 0.3373 0.0153 0.0341 -0.0217 -0.0184 0.0053 -0.0120 6. (1.96425) BD ( 1) C 3 - C 4 ( 49.21%) 0.7015* C 3 s( 36.69%)p 1.72( 63.28%)d 0.00( 0.04%) -0.0001 0.6057 0.0041 0.0019 -0.2602 -0.0123 0.7278 -0.0236 -0.1858 0.0111 -0.0114 0.0031 -0.0058 -0.0114 -0.0074 ( 50.79%) 0.7126* C 4 s( 34.08%)p 1.93( 65.88%)d 0.00( 0.04%) -0.0002 0.5837 -0.0061 0.0006 0.2206 -0.0051 -0.7562 -0.0117 0.1952 0.0089 -0.0090 0.0014 -0.0080 -0.0124 -0.0092 7. (1.97940) BD ( 1) C 3 - C 8 ( 50.39%) 0.7099* C 3 s( 38.55%)p 1.59( 61.42%)d 0.00( 0.04%) -0.0001 0.6208 0.0079 0.0006 0.7254 -0.0042 -0.2815 -0.0074 -0.0928 0.0036 -0.0111 -0.0029 0.0023 0.0121 -0.0083 ( 49.61%) 0.7043* C 8 s( 33.83%)p 1.95( 66.13%)d 0.00( 0.05%) -0.0001 0.5816 -0.0040 0.0029 -0.7747 -0.0148 0.2098 -0.0181 0.1284 0.0102 -0.0100 -0.0056 0.0002 0.0138 -0.0114 8. (1.65716) BD ( 2) C 3 - C 8 ( 44.36%) 0.6660* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0026 -0.0000 0.0001 0.2383 -0.0026 0.3172 -0.0029 0.9177 -0.0024 0.0066 0.0179 -0.0011 0.0048 -0.0085 ( 55.64%) 0.7460* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0003 0.0001 0.0001 0.2369 -0.0024 0.3130 -0.0034 0.9195 -0.0089 -0.0008 -0.0122 0.0126 -0.0075 -0.0021 9. (1.96449) BD ( 1) C 4 - C 5 ( 50.76%) 0.7125* C 4 s( 34.10%)p 1.93( 65.86%)d 0.00( 0.04%) -0.0002 0.5839 -0.0064 0.0006 0.5373 -0.0003 0.5306 0.0137 -0.2967 -0.0084 0.0138 -0.0086 -0.0085 0.0009 -0.0071 ( 49.24%) 0.7017* C 5 s( 36.80%)p 1.72( 63.16%)d 0.00( 0.04%) -0.0001 0.6066 0.0040 0.0020 -0.5520 -0.0002 -0.4751 0.0272 0.3168 -0.0101 0.0139 -0.0092 -0.0067 0.0038 -0.0042 10. (1.66503) BD ( 2) C 4 - C 5 ( 55.47%) 0.7448* C 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0077 0.0004 -0.0001 0.2250 -0.0024 0.2991 -0.0046 0.9271 -0.0010 0.0059 0.0140 0.0013 0.0032 -0.0074 ( 44.53%) 0.6673* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0001 -0.0080 0.0024 0.0002 0.2411 0.0015 0.3203 -0.0016 0.9158 -0.0026 -0.0069 -0.0054 -0.0136 0.0037 0.0132 11. (1.96634) BD ( 1) C 4 - C 17 ( 49.79%) 0.7056* C 4 s( 31.79%)p 2.14( 68.18%)d 0.00( 0.03%) 0.0000 0.5637 0.0096 -0.0014 -0.7818 0.0167 0.2374 -0.0038 0.1179 -0.0015 -0.0082 -0.0054 -0.0008 0.0116 -0.0101 ( 50.21%) 0.7086* C 17 s( 31.91%)p 2.13( 68.06%)d 0.00( 0.03%) 0.0000 0.5648 0.0113 -0.0006 0.7769 -0.0211 -0.2430 0.0089 -0.1316 0.0062 -0.0089 -0.0042 0.0038 0.0131 -0.0078 12. (1.97937) BD ( 1) C 5 - C 6 ( 50.40%) 0.7099* C 5 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) -0.0001 0.6204 0.0080 0.0005 0.7534 -0.0002 -0.1713 0.0085 -0.1330 -0.0024 -0.0066 -0.0049 0.0021 0.0148 -0.0077 ( 49.60%) 0.7043* C 6 s( 33.79%)p 1.96( 66.17%)d 0.00( 0.05%) -0.0001 0.5812 -0.0039 0.0029 -0.7623 -0.0046 0.2614 0.0240 0.1076 -0.0071 -0.0095 -0.0059 0.0001 0.0142 -0.0113 13. (1.99081) BD ( 1) C 5 - O 12 ( 32.59%) 0.5708* C 5 s( 24.56%)p 3.06( 75.23%)d 0.01( 0.22%) 0.0002 -0.4949 0.0247 0.0050 0.2620 0.0301 -0.7996 -0.0296 0.2062 0.0022 0.0243 -0.0064 0.0163 0.0299 0.0190 ( 67.41%) 0.8211* O 12 s( 33.28%)p 2.00( 66.65%)d 0.00( 0.07%) 0.0000 -0.5769 0.0009 0.0001 -0.2983 0.0015 0.7391 0.0045 -0.1766 -0.0022 0.0206 -0.0017 0.0053 0.0060 0.0137 14. (1.97586) BD ( 1) C 6 - C 7 ( 50.36%) 0.7096* C 6 s( 35.92%)p 1.78( 64.05%)d 0.00( 0.04%) -0.0002 0.5992 -0.0118 -0.0006 0.2290 0.0320 -0.7418 -0.0113 0.1913 -0.0047 -0.0049 0.0004 -0.0092 -0.0132 -0.0086 ( 49.64%) 0.7046* C 7 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) 0.0001 0.5949 -0.0086 0.0007 -0.2036 0.0256 0.7509 0.0216 -0.1974 -0.0138 -0.0104 0.0015 -0.0075 -0.0117 -0.0098 15. (1.71228) BD ( 2) C 6 - C 7 ( 54.78%) 0.7401* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0004 0.0005 0.0001 0.2368 -0.0022 0.3107 -0.0025 0.9203 -0.0087 -0.0058 -0.0044 -0.0124 0.0034 0.0112 ( 45.22%) 0.6725* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0011 0.0005 0.0002 0.2366 -0.0023 0.3073 -0.0034 0.9214 -0.0094 0.0001 -0.0125 0.0150 -0.0084 -0.0036 16. (1.97814) BD ( 1) C 6 - H 11 ( 61.92%) 0.7869* C 6 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) -0.0003 0.5499 0.0118 -0.0020 0.5557 0.0023 0.5326 -0.0147 -0.3230 0.0044 0.0151 -0.0099 -0.0101 0.0001 -0.0071 ( 38.08%) 0.6171* H 11 s(100.00%) 1.0000 0.0012 17. (1.97588) BD ( 1) C 7 - C 8 ( 49.66%) 0.7047* C 7 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) 0.0001 0.5949 -0.0084 0.0007 -0.5176 0.0123 -0.5294 -0.0331 0.3102 0.0079 0.0134 -0.0097 -0.0085 0.0025 -0.0070 ( 50.34%) 0.7095* C 8 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0002 0.5988 -0.0118 -0.0005 0.5350 0.0327 0.5072 -0.0090 -0.3103 -0.0057 0.0122 -0.0076 -0.0097 -0.0030 -0.0066 18. (1.98146) BD ( 1) C 7 - H 10 ( 61.91%) 0.7868* C 7 s( 29.18%)p 2.43( 70.77%)d 0.00( 0.05%) -0.0003 0.5400 0.0136 -0.0011 0.7957 -0.0156 -0.2436 0.0046 -0.1224 0.0023 -0.0109 -0.0057 0.0011 0.0160 -0.0114 ( 38.09%) 0.6172* H 10 s(100.00%) 1.0000 0.0013 19. (1.97814) BD ( 1) C 8 - H 9 ( 61.94%) 0.7870* C 8 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) 0.0003 -0.5499 -0.0118 0.0020 -0.2362 -0.0085 0.7745 -0.0114 -0.2030 0.0059 0.0091 -0.0017 0.0093 0.0144 0.0099 ( 38.06%) 0.6170* H 9 s(100.00%) -1.0000 -0.0012 20. (1.99285) BD ( 1) O 12 - C 13 ( 68.11%) 0.8253* O 12 s( 28.42%)p 2.52( 71.51%)d 0.00( 0.06%) -0.0001 0.5331 -0.0069 0.0002 0.5390 -0.0140 0.5500 0.0167 -0.3487 -0.0020 0.0125 -0.0143 -0.0074 0.0117 -0.0096 ( 31.89%) 0.5647* C 13 s( 21.00%)p 3.75( 78.73%)d 0.01( 0.27%) 0.0002 0.4571 -0.0334 -0.0019 -0.5228 -0.0493 -0.6133 -0.0102 0.3675 0.0174 0.0360 -0.0226 -0.0256 -0.0044 -0.0132 21. (1.99074) BD ( 1) C 13 - H 14 ( 61.56%) 0.7846* C 13 s( 26.10%)p 2.83( 73.83%)d 0.00( 0.07%) -0.0001 0.5108 -0.0059 -0.0003 -0.4726 0.0055 0.7059 -0.0141 -0.1284 0.0033 -0.0221 0.0047 -0.0041 -0.0080 -0.0114 ( 38.44%) 0.6200* H 14 s(100.00%) 1.0000 0.0009 22. (1.99584) BD ( 1) C 13 - H 15 ( 60.67%) 0.7789* C 13 s( 26.45%)p 2.78( 73.47%)d 0.00( 0.07%) 0.0001 0.5142 0.0111 0.0005 0.6436 -0.0032 0.1583 0.0182 0.5432 -0.0056 0.0049 0.0225 0.0069 0.0125 0.0020 ( 39.33%) 0.6272* H 15 s(100.00%) 1.0000 0.0047 23. (1.99580) BD ( 1) C 13 - H 16 ( 60.81%) 0.7798* C 13 s( 26.52%)p 2.77( 73.41%)d 0.00( 0.07%) 0.0001 0.5148 0.0112 0.0006 0.2917 -0.0038 -0.3116 0.0184 -0.7427 -0.0057 -0.0078 -0.0131 0.0145 0.0005 0.0170 ( 39.19%) 0.6260* H 16 s(100.00%) 1.0000 0.0047 24. (1.97465) BD ( 1) C 17 - C 18 ( 50.37%) 0.7097* C 17 s( 33.93%)p 1.95( 66.03%)d 0.00( 0.04%) -0.0002 0.5824 -0.0109 0.0000 -0.5934 0.0048 -0.2889 -0.0097 -0.4736 -0.0170 0.0081 0.0137 0.0075 0.0078 -0.0001 ( 49.63%) 0.7045* C 18 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) 0.0000 0.6288 -0.0046 0.0022 0.6307 0.0142 0.2030 -0.0039 0.4062 -0.0015 0.0072 0.0145 0.0072 0.0096 -0.0007 25. (1.66876) BD ( 2) C 17 - C 18 ( 47.54%) 0.6895* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0027 -0.0007 -0.0000 0.1313 0.0006 0.7663 0.0038 -0.6285 -0.0062 -0.0147 0.0110 -0.0035 -0.0024 0.0050 ( 52.46%) 0.7243* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0048 0.0005 0.0002 0.1391 0.0024 0.7780 0.0099 -0.6123 -0.0079 0.0070 -0.0030 0.0038 -0.0051 -0.0123 26. (1.96297) BD ( 1) C 17 - C 22 ( 51.48%) 0.7175* C 17 s( 34.15%)p 1.93( 65.82%)d 0.00( 0.03%) -0.0004 0.5844 -0.0035 0.0009 -0.1601 0.0155 0.5192 0.0040 0.6021 0.0142 -0.0052 -0.0050 0.0157 -0.0043 0.0047 ( 48.52%) 0.6965* C 22 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) 0.0002 0.5910 -0.0031 0.0026 0.1806 0.0207 -0.5096 -0.0032 -0.5979 0.0011 -0.0038 -0.0038 0.0173 -0.0050 0.0066 27. (1.98033) BD ( 1) C 18 - C 19 ( 50.83%) 0.7129* C 18 s( 39.39%)p 1.54( 60.57%)d 0.00( 0.04%) -0.0001 0.6275 -0.0108 0.0005 -0.7465 -0.0249 0.1994 -0.0076 0.0886 -0.0145 -0.0095 -0.0050 0.0030 0.0141 -0.0090 ( 49.17%) 0.7012* C 19 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) -0.0000 0.5881 -0.0127 0.0002 0.7514 0.0032 -0.2530 -0.0218 -0.1543 -0.0266 -0.0091 -0.0040 0.0028 0.0152 -0.0095 28. (1.98599) BD ( 1) C 18 -Br 27 ( 48.54%) 0.6967* C 18 s( 21.06%)p 3.74( 78.85%)d 0.00( 0.10%) -0.0002 0.4585 0.0174 -0.0036 0.1558 -0.0098 -0.5589 0.0230 -0.6712 0.0268 -0.0061 -0.0072 0.0255 -0.0095 0.0114 ( 51.46%) 0.7173*Br 27 s( 14.03%)p 6.11( 85.70%)d 0.02( 0.27%) 0.0000 0.0001 -0.0001 0.3702 -0.0572 -0.0002 0.0001 -0.0000 0.0000 -0.0000 -0.1416 -0.0108 -0.0000 0.0001 0.5759 0.0377 -0.0000 0.0002 0.7083 0.0454 0.0000 -0.0092 -0.0000 -0.0118 0.0000 0.0423 -0.0000 -0.0169 0.0000 0.0195 29. (1.97237) BD ( 1) C 19 - C 20 ( 50.45%) 0.7103* C 19 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) 0.0003 -0.5958 0.0076 -0.0017 0.1726 0.0369 -0.5071 -0.0086 -0.5968 -0.0026 0.0024 0.0020 -0.0173 0.0049 -0.0068 ( 49.55%) 0.7039* C 20 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) -0.0001 -0.5915 0.0071 -0.0007 -0.1359 0.0280 0.5135 0.0105 0.6052 0.0190 0.0058 0.0059 -0.0169 0.0045 -0.0055 30. (1.67052) BD ( 2) C 19 - C 20 ( 50.15%) 0.7082* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 -0.0001 -0.0001 0.1331 -0.0015 0.7735 -0.0083 -0.6192 0.0069 0.0075 -0.0027 0.0050 -0.0077 -0.0168 ( 49.85%) 0.7060* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 -0.0001 0.0000 0.1326 -0.0017 0.7704 -0.0095 -0.6232 0.0076 0.0087 -0.0098 -0.0016 0.0104 0.0120 31. (1.98028) BD ( 1) C 19 - H 26 ( 62.65%) 0.7915* C 19 s( 29.86%)p 2.35( 70.09%)d 0.00( 0.05%) 0.0003 -0.5463 -0.0145 0.0019 0.6211 -0.0084 0.2818 -0.0088 0.4852 -0.0129 -0.0092 -0.0163 -0.0090 -0.0080 -0.0007 ( 37.35%) 0.6111* H 26 s(100.00%) -1.0000 -0.0019 32. (1.98084) BD ( 1) C 20 - C 21 ( 50.07%) 0.7076* C 20 s( 35.34%)p 1.83( 64.62%)d 0.00( 0.04%) -0.0000 0.5945 -0.0078 0.0005 0.5848 -0.0093 0.2813 0.0235 0.4729 0.0271 0.0073 0.0141 0.0068 0.0096 -0.0014 ( 49.93%) 0.7066* C 21 s( 35.05%)p 1.85( 64.91%)d 0.00( 0.04%) -0.0000 0.5920 -0.0079 0.0005 -0.6174 -0.0340 -0.2565 0.0120 -0.4480 0.0076 0.0082 0.0143 0.0088 0.0069 0.0007 33. (1.98174) BD ( 1) C 20 - H 25 ( 62.02%) 0.7875* C 20 s( 29.62%)p 2.37( 70.33%)d 0.00( 0.05%) 0.0003 -0.5441 -0.0119 0.0010 0.7876 -0.0141 -0.2500 0.0040 -0.1422 0.0019 0.0109 0.0058 -0.0027 -0.0161 0.0104 ( 37.98%) 0.6163* H 25 s(100.00%) -1.0000 -0.0014 34. (1.97957) BD ( 1) C 21 - C 22 ( 49.85%) 0.7060* C 21 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0000 0.5933 -0.0075 0.0009 0.7583 0.0255 -0.2342 0.0131 -0.1281 0.0219 -0.0108 -0.0067 0.0043 0.0127 -0.0082 ( 50.15%) 0.7082* C 22 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0001 0.5974 -0.0118 0.0005 -0.7449 -0.0032 0.2528 0.0239 0.1498 0.0286 -0.0087 -0.0038 0.0022 0.0145 -0.0093 35. (1.66390) BD ( 2) C 21 - C 22 ( 50.89%) 0.7134* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0005 -0.0001 0.0000 0.1324 -0.0016 0.7706 -0.0098 -0.6229 0.0079 0.0084 -0.0095 -0.0014 0.0104 0.0118 ( 49.11%) 0.7008* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0036 -0.0012 -0.0003 0.1342 -0.0010 0.7719 -0.0029 -0.6210 0.0025 -0.0153 0.0117 -0.0032 -0.0023 0.0045 36. (1.98218) BD ( 1) C 21 - H 24 ( 61.97%) 0.7872* C 21 s( 29.70%)p 2.37( 70.25%)d 0.00( 0.05%) -0.0003 0.5448 0.0123 -0.0011 -0.1551 0.0026 0.5334 -0.0094 0.6274 -0.0112 -0.0047 -0.0051 0.0193 -0.0067 0.0076 ( 38.03%) 0.6167* H 24 s(100.00%) 1.0000 0.0014 37. (1.98035) BD ( 1) C 22 - H 23 ( 62.22%) 0.7888* C 22 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) -0.0004 0.5413 0.0113 -0.0025 0.6268 -0.0138 0.2823 -0.0013 0.4832 -0.0053 0.0093 0.0169 0.0082 0.0095 -0.0002 ( 37.78%) 0.6146* H 23 s(100.00%) 1.0000 0.0015 38. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 39. (1.99973) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 40. (1.99874) CR ( 1) C 3 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 41. (1.99888) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 42. (1.99874) CR ( 1) C 5 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 43. (1.99902) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 44. (1.99912) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0003 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 45. (1.99901) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 46. (1.99974) CR ( 1) O 12 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 47. (1.99943) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 48. (1.99885) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0002 0.0000 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 49. (1.99852) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 50. (1.99893) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99909) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 52. (1.99909) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 53. (1.99902) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 54. (2.00000) CR ( 1)Br 27 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 55. (1.99996) CR ( 2)Br 27 s(100.00%) -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 56. (1.99976) CR ( 3)Br 27 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 57. (1.99999) CR ( 4)Br 27 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 58. (1.99998) CR ( 5)Br 27 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 59. (1.99999) CR ( 6)Br 27 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 60. (1.99994) CR ( 7)Br 27 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 61. (1.99998) CR ( 8)Br 27 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 62. (1.99991) CR ( 9)Br 27 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 1.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 63. (1.99997) CR (10)Br 27 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 64. (1.99996) CR (11)Br 27 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 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 0.0000 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 65. (1.99979) CR (12)Br 27 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 66. (1.99995) CR (13)Br 27 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 0.0000 67. (1.99992) CR (14)Br 27 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 68. (1.96211) LP ( 1) O 2 s( 38.09%)p 1.62( 61.85%)d 0.00( 0.06%) -0.0002 0.6172 0.0038 -0.0002 -0.7304 0.0039 0.2579 -0.0001 0.1360 -0.0006 0.0131 0.0057 -0.0050 -0.0172 0.0074 69. (1.83851) LP ( 2) O 2 s( 0.05%)p99.99( 99.86%)d 1.84( 0.09%) 0.0000 0.0223 0.0006 -0.0003 0.2796 -0.0011 0.2500 -0.0003 0.9262 -0.0015 0.0053 0.0243 -0.0088 0.0095 -0.0114 70. (1.96265) LP ( 1) O 12 s( 38.27%)p 1.61( 61.67%)d 0.00( 0.06%) -0.0002 0.6186 0.0039 -0.0004 -0.7456 0.0031 0.2118 -0.0024 0.1262 -0.0006 0.0111 0.0048 -0.0048 -0.0185 0.0083 71. (1.84022) LP ( 2) O 12 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.09%) 0.0000 0.0066 0.0002 -0.0000 0.2519 -0.0003 0.3245 -0.0007 0.9112 -0.0015 0.0064 0.0245 -0.0112 0.0105 -0.0062 72. (1.99485) LP ( 1)Br 27 s( 86.21%)p 0.16( 13.78%)d 0.00( 0.00%) -0.0000 -0.0001 0.0001 0.9284 0.0117 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0741 0.0017 -0.0000 -0.0001 -0.2333 -0.0034 -0.0000 -0.0001 -0.2791 -0.0039 0.0000 0.0006 0.0000 0.0009 -0.0001 -0.0029 0.0000 0.0015 -0.0000 -0.0018 73. (1.97458) LP ( 2)Br 27 s( 0.03%)p99.99( 99.96%)d 0.29( 0.01%) -0.0000 -0.0000 0.0001 0.0167 0.0024 -0.0003 0.0000 -0.0000 -0.0000 0.0001 -0.9788 0.0147 -0.0000 -0.0000 -0.0008 -0.0005 -0.0000 -0.0000 -0.2035 0.0027 0.0002 -0.0055 0.0002 -0.0058 0.0000 -0.0011 -0.0000 0.0029 0.0001 -0.0028 74. (1.93874) LP ( 3)Br 27 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0000 0.0000 0.0000 0.0024 0.0006 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.1264 -0.0019 0.0000 0.0000 0.7811 -0.0126 -0.0000 -0.0000 -0.6111 0.0091 0.0000 -0.0014 -0.0001 0.0039 -0.0001 0.0031 0.0002 -0.0084 0.0004 -0.0122 75. (0.00235) RY*( 1) C 1 s( 20.31%)p 2.51( 51.01%)d 1.41( 28.67%) -0.0000 0.0058 0.4468 -0.0590 -0.0374 -0.0556 0.0373 -0.6786 0.0016 0.2091 -0.4641 0.0915 0.2091 0.1383 -0.0106 76. (0.00165) RY*( 2) C 1 s( 0.64%)p99.99( 94.69%)d 7.28( 4.67%) 0.0000 -0.0249 -0.0235 0.0724 -0.0099 -0.9177 -0.0427 0.2565 0.0149 0.1917 -0.1836 0.0476 0.0814 -0.0566 -0.0297 77. (0.00150) RY*( 3) C 1 s( 0.01%)p 1.00( 0.51%)d99.99( 99.49%) -0.0000 0.0010 0.0088 -0.0025 0.0067 0.0484 0.0064 0.0094 0.0183 0.0469 0.2361 -0.3158 0.8254 -0.3017 -0.2590 78. (0.00039) RY*( 4) C 1 s( 8.88%)p 3.19( 28.38%)d 7.06( 62.73%) -0.0000 0.0001 0.2911 0.0639 -0.0068 -0.3067 0.0212 -0.4280 -0.0027 -0.0782 0.7111 -0.1511 -0.2547 -0.1456 0.1129 79. (0.00028) RY*( 5) C 1 s( 0.47%)p99.99( 90.72%)d18.92( 8.81%) -0.0000 -0.0003 0.0516 0.0446 -0.0037 0.1837 0.0027 0.1305 -0.0059 0.9254 0.2416 0.1438 -0.0872 0.0100 -0.0373 80. (0.00003) RY*( 6) C 1 s( 14.52%)p 0.30( 4.32%)d 5.59( 81.16%) 81. (0.00000) RY*( 7) C 1 s( 0.79%)p 4.05( 3.20%)d99.99( 96.01%) 82. (0.00000) RY*( 8) C 1 s( 56.55%)p 0.46( 25.90%)d 0.31( 17.55%) 83. (0.00000) RY*( 9) C 1 s( 97.20%)p 0.01( 1.01%)d 0.02( 1.79%) 84. (0.00000) RY*(10) C 1 s( 0.55%)p 1.50( 0.82%)d99.99( 98.63%) 85. (0.00266) RY*( 1) O 2 s( 19.10%)p 3.78( 72.19%)d 0.46( 8.71%) 0.0000 0.0103 0.4360 -0.0271 0.0029 0.8215 -0.0130 -0.1850 0.0022 0.1126 -0.1626 0.0389 0.1090 0.2165 0.0192 86. (0.00237) RY*( 2) O 2 s( 2.28%)p41.20( 94.07%)d 1.60( 3.64%) 0.0000 0.0034 0.1510 0.0041 0.0013 -0.0459 -0.0019 -0.2834 0.0034 -0.9265 -0.0788 -0.1205 0.1171 0.0094 0.0436 87. (0.00056) RY*( 3) O 2 s( 8.05%)p 9.47( 76.24%)d 1.95( 15.71%) -0.0000 0.0035 0.2756 0.0672 0.0044 0.0517 -0.0007 0.8462 -0.0015 -0.2090 -0.3075 0.1633 0.0239 -0.1860 0.0248 88. (0.00025) RY*( 4) O 2 s( 2.86%)p 0.46( 1.32%)d33.46( 95.82%) -0.0000 -0.0006 0.1460 0.0856 0.0004 -0.0971 0.0001 -0.0552 0.0038 0.0266 -0.2605 -0.1865 -0.7328 0.1833 0.5339 89. (0.00020) RY*( 5) O 2 s( 68.19%)p 0.31( 21.11%)d 0.16( 10.71%) -0.0000 -0.0035 0.7922 0.2331 -0.0002 -0.4193 -0.0027 -0.0871 -0.0012 0.1664 0.2901 -0.0372 0.1009 0.0459 -0.0962 90. (0.00009) RY*( 6) O 2 s( 42.16%)p 0.35( 14.81%)d 1.02( 43.04%) 91. (0.00005) RY*( 7) O 2 s( 42.39%)p 0.22( 9.22%)d 1.14( 48.39%) 92. (0.00003) RY*( 8) O 2 s( 0.31%)p 5.35( 1.64%)d99.99( 98.05%) 93. (0.00004) RY*( 9) O 2 s( 13.96%)p 0.45( 6.29%)d 5.71( 79.75%) 94. (0.00001) RY*(10) O 2 s( 0.74%)p 4.55( 3.36%)d99.99( 95.90%) 95. (0.00737) RY*( 1) C 3 s( 2.86%)p33.12( 94.83%)d 0.80( 2.30%) 0.0000 0.0330 0.1585 -0.0491 -0.0249 0.9353 -0.0087 0.0745 0.0113 -0.2592 0.0931 -0.0498 0.0045 0.1089 0.0008 96. (0.00435) RY*( 2) C 3 s( 0.14%)p99.99( 86.77%)d95.50( 13.09%) -0.0000 -0.0155 0.0296 -0.0160 -0.0014 0.1872 -0.0230 -0.8801 0.0054 0.2400 -0.1431 0.1856 -0.0042 -0.2747 -0.0223 97. (0.00225) RY*( 3) C 3 s( 0.03%)p18.30( 0.50%)d99.99( 99.48%) 0.0000 -0.0001 0.0128 0.0104 -0.0055 -0.0136 -0.0038 0.0543 -0.0173 0.0387 0.3602 0.6115 0.3503 0.1197 -0.5950 98. (0.00169) RY*( 4) C 3 s( 60.35%)p 0.06( 3.71%)d 0.60( 35.94%) -0.0000 0.0001 0.7760 -0.0372 -0.0266 -0.1032 -0.0128 -0.0269 0.0122 0.1571 -0.3623 0.0015 0.2163 0.4253 0.0212 99. (0.00092) RY*( 5) C 3 s( 0.01%)p12.57( 0.16%)d99.99( 99.83%) 0.0000 -0.0001 0.0004 0.0112 -0.0012 0.0015 -0.0035 0.0171 -0.0098 0.0341 -0.0013 0.5542 -0.7254 0.3443 0.2153 100. (0.00053) RY*( 6) C 3 s( 0.08%)p99.99( 97.20%)d33.76( 2.72%) -0.0000 0.0006 0.0254 -0.0127 -0.0062 -0.2377 -0.0033 -0.3209 -0.0026 -0.9013 -0.0629 0.0333 0.0297 0.1403 -0.0401 101. (0.00032) RY*( 7) C 3 s( 28.24%)p 0.29( 8.29%)d 2.25( 63.47%) 0.0000 0.0144 0.5093 0.1510 -0.0050 -0.0532 -0.0174 0.2237 0.0067 -0.1723 0.0775 0.2548 -0.1192 -0.7323 0.1153 102. (0.00021) RY*( 8) C 3 s( 10.98%)p 0.72( 7.88%)d 7.39( 81.14%) 0.0000 -0.0193 0.3200 0.0838 0.0238 -0.1195 0.0211 -0.2409 -0.0139 0.0729 0.7617 -0.3839 -0.2493 0.1348 -0.0592 103. (0.00009) RY*( 9) C 3 s( 80.46%)p 0.01( 0.51%)d 0.24( 19.03%) 104. (0.00002) RY*(10) C 3 s( 16.99%)p 0.02( 0.33%)d 4.86( 82.67%) 105. (0.00525) RY*( 1) C 4 s( 1.36%)p70.29( 95.79%)d 2.09( 2.85%) -0.0000 0.0065 0.1092 0.0407 -0.0170 -0.9724 0.0049 0.1025 -0.0002 -0.0386 0.0994 0.0469 -0.0661 -0.1077 0.0201 106. (0.00492) RY*( 2) C 4 s( 0.53%)p99.99( 96.42%)d 5.71( 3.05%) -0.0000 0.0012 0.0724 0.0102 -0.0022 0.0620 -0.0015 0.7456 0.0080 0.6359 -0.0522 -0.0987 0.0524 -0.1152 0.0448 107. (0.00335) RY*( 3) C 4 s( 0.09%)p99.99( 98.22%)d19.02( 1.69%) 0.0000 0.0006 0.0297 0.0024 0.0043 -0.0957 0.0169 -0.6423 -0.0078 0.7484 0.0665 -0.1019 0.0269 0.0219 0.0299 108. (0.00088) RY*( 4) C 4 s( 97.22%)p 0.02( 1.77%)d 0.01( 1.01%) 0.0000 0.0000 0.9860 -0.0055 0.0133 0.1132 -0.0051 -0.0416 -0.0035 -0.0539 0.0393 0.0462 -0.0285 0.0138 -0.0738 109. (0.00051) RY*( 5) C 4 s( 0.15%)p 1.33( 0.19%)d99.99( 99.66%) -0.0000 0.0000 0.0380 0.0045 0.0017 0.0074 -0.0039 0.0314 0.0109 -0.0276 -0.0373 -0.3460 -0.6417 0.3324 0.5943 110. (0.00046) RY*( 6) C 4 s( 0.01%)p99.99( 1.32%)d99.99( 98.67%) 0.0000 -0.0002 0.0094 0.0053 0.0045 -0.0120 0.0184 -0.0806 -0.0079 0.0783 -0.7607 0.4812 -0.3108 -0.2763 0.0590 111. (0.00014) RY*( 7) C 4 s( 0.33%)p 9.01( 2.98%)d99.99( 96.69%) 0.0000 -0.0048 0.0560 0.0123 0.0053 -0.0496 0.0085 -0.0845 0.0103 -0.1413 -0.4338 -0.7649 0.2047 -0.3875 -0.0401 112. (0.00007) RY*( 8) C 4 s( 48.23%)p 0.05( 2.25%)d 1.03( 49.51%) 113. (0.00004) RY*( 9) C 4 s( 50.20%)p 0.01( 0.72%)d 0.98( 49.08%) 114. (0.00004) RY*(10) C 4 s( 1.90%)p 0.24( 0.45%)d51.44( 97.65%) 115. (0.00714) RY*( 1) C 5 s( 2.41%)p39.53( 95.17%)d 1.01( 2.42%) 0.0000 0.0329 0.1436 -0.0487 -0.0182 0.7735 0.0210 -0.5937 -0.0050 0.0086 -0.1406 0.0434 0.0120 -0.0431 -0.0243 116. (0.00434) RY*( 2) C 5 s( 0.14%)p99.99( 86.89%)d93.57( 12.97%) -0.0000 -0.0151 0.0300 -0.0160 0.0092 0.5601 0.0193 0.6409 -0.0106 -0.3794 0.3301 -0.0896 -0.0647 0.0280 0.0880 117. (0.00218) RY*( 3) C 5 s( 0.01%)p 1.00( 0.14%)d99.99( 99.85%) 0.0000 0.0002 0.0075 0.0026 -0.0046 -0.0026 -0.0055 0.0022 -0.0150 0.0339 -0.1693 0.2947 -0.7700 0.3634 0.3975 118. (0.00162) RY*( 4) C 5 s( 60.20%)p 0.04( 2.12%)d 0.63( 37.68%) -0.0000 0.0003 0.7747 -0.0438 -0.0182 -0.0652 0.0263 0.1255 -0.0062 -0.0113 -0.2271 -0.0686 0.2630 0.5012 -0.0090 119. (0.00094) RY*( 5) C 5 s( 0.03%)p26.66( 0.80%)d99.99( 99.17%) 0.0000 0.0001 0.0028 0.0171 -0.0019 0.0107 -0.0043 0.0216 -0.0119 0.0850 -0.3027 -0.7902 -0.0790 -0.2002 0.4790 120. (0.00048) RY*( 6) C 5 s( 1.49%)p63.22( 94.50%)d 2.68( 4.01%) 0.0000 0.0001 0.1179 0.0325 0.0027 0.2140 -0.0004 0.3163 0.0037 0.8939 0.0836 0.1006 -0.0223 -0.1476 -0.0261 121. (0.00029) RY*( 7) C 5 s( 29.61%)p 0.34( 10.11%)d 2.04( 60.28%) 0.0000 0.0132 0.5206 0.1579 0.0033 -0.1788 0.0166 -0.2564 -0.0082 -0.0552 0.6281 -0.0248 -0.2143 -0.3548 0.1892 122. (0.00021) RY*( 8) C 5 s( 9.07%)p 1.06( 9.65%)d 8.96( 81.28%) 0.0000 -0.0197 0.2949 0.0581 0.0110 -0.0205 -0.0331 0.2277 0.0076 -0.2073 -0.5335 0.2365 -0.2019 -0.6202 -0.2164 123. (0.00009) RY*( 9) C 5 s( 82.46%)p 0.01( 0.53%)d 0.21( 17.01%) 124. (0.00002) RY*(10) C 5 s( 14.72%)p 0.02( 0.28%)d 5.78( 85.00%) 125. (0.00347) RY*( 1) C 6 s( 0.05%)p99.99( 92.42%)d99.99( 7.53%) -0.0000 -0.0120 0.0027 0.0195 0.0152 0.6927 0.0160 0.5555 -0.0096 -0.3677 -0.2415 0.0756 0.0937 0.0489 -0.0068 126. (0.00270) RY*( 2) C 6 s( 0.44%)p99.99( 98.13%)d 3.26( 1.43%) -0.0000 -0.0114 0.0653 0.0013 -0.0288 0.6445 0.0174 -0.7441 0.0020 0.1055 0.0040 -0.0315 0.0374 0.1092 -0.0027 127. (0.00095) RY*( 3) C 6 s( 0.02%)p99.99( 87.92%)d99.99( 12.07%) 0.0000 0.0004 0.0132 -0.0007 0.0011 0.2125 0.0005 0.3055 0.0033 0.8606 -0.0561 0.0933 -0.2738 0.1144 0.1440 128. (0.00050) RY*( 4) C 6 s( 0.46%)p16.59( 7.62%)d99.99( 91.92%) 0.0000 0.0004 0.0673 0.0085 0.0016 0.0559 0.0011 0.0932 0.0075 0.2537 -0.0778 -0.6790 0.5627 -0.3667 -0.0315 129. (0.00036) RY*( 5) C 6 s( 90.36%)p 0.01( 1.02%)d 0.10( 8.62%) 0.0000 0.0020 0.9454 0.0992 -0.0023 -0.0454 -0.0201 0.0754 0.0063 -0.0448 0.1478 -0.0747 -0.0171 0.2402 -0.0282 130. (0.00006) RY*( 6) C 6 s( 5.37%)p 0.30( 1.61%)d17.33( 93.02%) 131. (0.00005) RY*( 7) C 6 s( 44.52%)p 0.05( 2.18%)d 1.20( 53.29%) 132. (0.00003) RY*( 8) C 6 s( 0.62%)p 5.31( 3.29%)d99.99( 96.09%) 133. (0.00002) RY*( 9) C 6 s( 53.92%)p 0.06( 3.30%)d 0.79( 42.78%) 134. (0.00002) RY*(10) C 6 s( 4.29%)p 0.61( 2.63%)d21.67( 93.08%) 135. (0.00497) RY*( 1) C 7 s( 0.67%)p99.99( 92.41%)d10.40( 6.93%) 0.0000 -0.0128 0.0753 0.0288 0.0305 0.9092 -0.0094 -0.2768 -0.0050 -0.1408 0.1282 0.0247 -0.0839 -0.2084 0.0419 136. (0.00319) RY*( 2) C 7 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) -0.0000 0.0000 0.0015 0.0001 0.0088 -0.2185 0.0365 -0.9003 -0.0147 0.3607 -0.0783 0.0375 0.0049 -0.0484 -0.0105 137. (0.00090) RY*( 3) C 7 s( 0.01%)p56.82( 0.71%)d99.99( 99.27%) -0.0000 0.0001 0.0111 0.0018 -0.0033 0.0174 -0.0042 0.0295 -0.0118 0.0761 0.2764 0.0977 0.7276 -0.2358 -0.5673 138. (0.00043) RY*( 4) C 7 s( 0.07%)p99.99( 88.86%)d99.99( 11.06%) -0.0000 -0.0001 0.0266 0.0024 -0.0020 -0.2257 -0.0013 -0.2928 -0.0050 -0.8672 0.0973 0.2757 -0.0405 0.0826 -0.1292 139. (0.00032) RY*( 5) C 7 s( 98.50%)p 0.00( 0.35%)d 0.01( 1.15%) -0.0000 0.0027 0.9912 0.0494 -0.0202 -0.0409 0.0063 0.0228 0.0029 0.0290 -0.0560 -0.0243 0.0211 0.0841 -0.0160 140. (0.00010) RY*( 6) C 7 s( 0.00%)p 1.00( 1.04%)d94.73( 98.95%) 141. (0.00004) RY*( 7) C 7 s( 53.43%)p 0.01( 0.39%)d 0.86( 46.18%) 142. (0.00002) RY*( 8) C 7 s( 16.37%)p 0.40( 6.63%)d 4.70( 77.00%) 143. (0.00001) RY*( 9) C 7 s( 13.44%)p 0.45( 6.02%)d 5.99( 80.53%) 144. (0.00001) RY*(10) C 7 s( 17.54%)p 0.27( 4.73%)d 4.43( 77.73%) 145. (0.00350) RY*( 1) C 8 s( 0.06%)p99.99( 92.48%)d99.99( 7.46%) -0.0000 -0.0122 0.0067 0.0205 0.0054 0.3472 -0.0228 -0.8754 0.0059 0.1933 0.0748 -0.0699 0.0810 0.2382 0.0286 146. (0.00269) RY*( 2) C 8 s( 0.45%)p99.99( 98.12%)d 3.14( 1.42%) -0.0000 -0.0112 0.0664 0.0002 -0.0327 0.8937 0.0018 0.2919 0.0082 -0.3102 -0.1008 0.0194 0.0373 0.0462 -0.0126 147. (0.00091) RY*( 3) C 8 s( 0.05%)p99.99( 95.38%)d88.51( 4.57%) 0.0000 -0.0000 0.0227 -0.0015 -0.0024 -0.2224 -0.0015 -0.2923 -0.0063 -0.9049 -0.0679 0.0053 -0.1640 0.0495 0.1082 148. (0.00053) RY*( 4) C 8 s( 0.08%)p 6.53( 0.54%)d99.99( 99.38%) 0.0000 0.0000 0.0288 -0.0017 0.0021 -0.0173 0.0032 -0.0205 0.0078 -0.0680 0.3279 0.7911 0.0648 0.1689 -0.4771 149. (0.00037) RY*( 5) C 8 s( 91.31%)p 0.01( 1.00%)d 0.08( 7.69%) 0.0000 0.0022 0.9503 0.0998 0.0069 -0.0677 0.0182 -0.0408 -0.0084 0.0578 -0.2615 0.0469 0.0349 -0.0406 -0.0587 150. (0.00007) RY*( 6) C 8 s( 4.93%)p 0.32( 1.59%)d18.96( 93.48%) 151. (0.00004) RY*( 7) C 8 s( 66.16%)p 0.00( 0.29%)d 0.51( 33.54%) 152. (0.00004) RY*( 8) C 8 s( 3.04%)p 1.93( 5.85%)d30.01( 91.12%) 153. (0.00002) RY*( 9) C 8 s( 0.26%)p14.22( 3.74%)d99.99( 96.00%) 154. (0.00001) RY*(10) C 8 s( 33.70%)p 0.03( 1.13%)d 1.93( 65.17%) 155. (0.00087) RY*( 1) H 9 s(100.00%) -0.0012 1.0000 156. (0.00082) RY*( 1) H 10 s(100.00%) -0.0013 1.0000 157. (0.00088) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 158. (0.00260) RY*( 1) O 12 s( 20.95%)p 3.31( 69.33%)d 0.46( 9.72%) 0.0000 0.0109 0.4570 -0.0243 0.0084 0.7989 0.0088 -0.2214 -0.0059 -0.0770 -0.0980 -0.0058 0.1441 0.2579 0.0162 159. (0.00231) RY*( 2) O 12 s( 0.13%)p99.99( 97.10%)d21.23( 2.77%) -0.0000 0.0004 0.0361 0.0003 0.0019 -0.2061 0.0014 -0.3366 0.0025 -0.9029 -0.0507 -0.1368 0.0424 -0.0339 0.0592 160. (0.00056) RY*( 3) O 12 s( 9.10%)p 8.29( 75.46%)d 1.70( 15.44%) -0.0000 0.0033 0.2947 0.0647 0.0042 -0.3541 -0.0025 -0.7079 -0.0004 0.3579 0.3151 -0.1244 0.0247 0.1773 0.0869 161. (0.00025) RY*( 4) O 12 s( 1.77%)p 0.38( 0.68%)d55.18( 97.55%) -0.0000 -0.0004 0.1287 0.0334 0.0011 -0.0536 0.0013 0.0577 0.0034 -0.0236 0.2558 0.0709 0.7048 -0.2753 -0.5767 162. (0.00019) RY*( 5) O 12 s( 67.75%)p 0.30( 20.15%)d 0.18( 12.10%) -0.0000 -0.0034 0.7800 0.2627 0.0016 -0.3081 0.0032 0.3259 -0.0025 -0.0201 -0.2503 0.1171 -0.1346 -0.1505 0.0621 163. (0.00009) RY*( 6) O 12 s( 39.00%)p 0.44( 17.33%)d 1.12( 43.67%) 164. (0.00005) RY*( 7) O 12 s( 43.83%)p 0.20( 8.83%)d 1.08( 47.35%) 165. (0.00003) RY*( 8) O 12 s( 15.08%)p 0.46( 6.88%)d 5.17( 78.04%) 166. (0.00001) RY*( 9) O 12 s( 0.16%)p18.51( 3.04%)d99.99( 96.80%) 167. (0.00001) RY*(10) O 12 s( 2.25%)p 0.65( 1.46%)d42.73( 96.29%) 168. (0.00232) RY*( 1) C 13 s( 20.22%)p 2.47( 49.85%)d 1.48( 29.93%) -0.0000 0.0047 0.4460 -0.0570 -0.0488 0.2224 -0.0067 0.6076 0.0162 -0.2777 0.0840 -0.1492 0.1783 0.4857 0.0476 169. (0.00162) RY*( 2) C 13 s( 0.84%)p99.99( 95.40%)d 4.46( 3.76%) 0.0000 -0.0251 -0.0428 0.0773 0.0127 -0.9164 0.0413 0.3024 -0.0193 0.1429 0.1361 -0.0478 0.0375 0.1235 -0.0119 170. (0.00151) RY*( 3) C 13 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) -0.0000 -0.0013 -0.0022 0.0058 0.0064 -0.0344 0.0087 0.0273 0.0176 0.0541 -0.3757 -0.5093 -0.4275 0.0181 0.6412 171. (0.00038) RY*( 4) C 13 s( 9.60%)p 2.44( 23.44%)d 6.98( 66.97%) -0.0000 0.0002 0.3024 0.0674 -0.0162 -0.0483 -0.0137 0.4298 0.0095 -0.2162 -0.1834 0.2700 -0.1938 -0.7250 -0.0040 172. (0.00025) RY*( 5) C 13 s( 0.02%)p99.99( 95.01%)d99.99( 4.97%) 0.0000 0.0001 0.0107 0.0101 -0.0028 0.2454 -0.0028 0.3536 -0.0046 0.8745 0.0115 0.1836 -0.1207 0.0357 -0.0044 173. (0.00003) RY*( 6) C 13 s( 13.88%)p 0.30( 4.20%)d 5.90( 81.92%) 174. (0.00000) RY*( 7) C 13 s( 97.23%)p 0.01( 1.00%)d 0.02( 1.77%) 175. (0.00000) RY*( 8) C 13 s( 54.87%)p 0.45( 24.95%)d 0.37( 20.19%) 176. (0.00000) RY*( 9) C 13 s( 3.20%)p 1.76( 5.64%)d28.47( 91.16%) 177. (0.00000) RY*(10) C 13 s( 0.06%)p 8.59( 0.54%)d99.99( 99.39%) 178. (0.00054) RY*( 1) H 14 s(100.00%) -0.0009 1.0000 179. (0.00188) RY*( 1) H 15 s(100.00%) -0.0047 1.0000 180. (0.00187) RY*( 1) H 16 s(100.00%) -0.0047 1.0000 181. (0.00625) RY*( 1) C 17 s( 0.03%)p99.99( 96.05%)d99.99( 3.92%) -0.0000 0.0019 0.0179 0.0012 0.0297 0.8407 -0.0073 -0.4349 -0.0018 -0.2522 0.0887 0.0775 0.0537 -0.1186 0.0915 182. (0.00517) RY*( 2) C 17 s( 0.00%)p 1.00( 98.15%)d 0.02( 1.85%) 0.0000 0.0009 0.0029 -0.0004 -0.0011 -0.3817 0.0066 -0.8838 0.0021 0.2338 -0.0999 0.0153 0.0169 -0.0660 -0.0604 183. (0.00295) RY*( 3) C 17 s( 0.44%)p99.99( 95.86%)d 8.51( 3.71%) 0.0000 0.0019 0.0659 -0.0025 0.0026 -0.3214 0.0089 -0.1023 0.0185 -0.9189 -0.0628 -0.1610 0.0443 -0.0169 0.0706 184. (0.00126) RY*( 4) C 17 s( 99.19%)p 0.00( 0.46%)d 0.00( 0.35%) 0.0000 0.0015 0.9959 0.0107 -0.0157 -0.0030 0.0017 0.0173 -0.0030 0.0638 0.0357 0.0375 0.0231 0.0008 0.0164 185. (0.00060) RY*( 5) C 17 s( 0.01%)p 1.00( 0.26%)d99.99( 99.73%) -0.0000 -0.0001 0.0076 -0.0058 -0.0005 0.0242 0.0054 0.0347 -0.0140 0.0233 0.3027 -0.4624 0.3347 -0.4189 -0.6359 186. (0.00051) RY*( 6) C 17 s( 0.11%)p33.95( 3.60%)d99.99( 96.29%) -0.0000 0.0001 0.0153 0.0288 -0.0071 0.0743 -0.0114 0.0205 -0.0168 0.1720 -0.3654 -0.7004 0.1678 -0.1541 0.5357 187. (0.00016) RY*( 7) C 17 s( 0.04%)p48.37( 1.70%)d99.99( 98.26%) -0.0000 0.0008 0.0187 -0.0004 -0.0050 0.0442 -0.0155 0.1144 0.0044 -0.0411 -0.7393 0.3281 0.0168 -0.5247 -0.2296 188. (0.00010) RY*( 8) C 17 s( 13.38%)p 0.24( 3.26%)d 6.23( 83.36%) 0.0000 0.0019 0.0418 0.3634 -0.0106 0.1673 0.0035 -0.0594 0.0013 -0.0303 -0.3415 -0.3433 -0.4439 0.4517 -0.4449 189. (0.00007) RY*( 9) C 17 s( 79.51%)p 0.01( 0.72%)d 0.25( 19.77%) 190. (0.00004) RY*(10) C 17 s( 7.31%)p 0.01( 0.08%)d12.66( 92.61%) 191. (0.00689) RY*( 1) C 18 s( 0.42%)p99.99( 94.48%)d12.14( 5.10%) -0.0000 0.0020 0.0566 0.0315 0.0223 -0.2301 -0.0252 -0.5519 -0.0267 -0.7651 0.0008 0.0318 -0.1402 0.1328 -0.1126 192. (0.00657) RY*( 2) C 18 s( 0.02%)p99.99( 97.18%)d99.99( 2.80%) 0.0000 0.0121 -0.0078 0.0006 -0.0237 0.9511 -0.0112 -0.2407 -0.0185 -0.0902 0.0931 0.1245 -0.0437 0.0420 -0.0129 193. (0.00212) RY*( 3) C 18 s( 0.04%)p99.99( 64.03%)d99.99( 35.93%) 0.0000 0.0004 0.0197 0.0012 -0.0030 0.1115 -0.0141 0.6290 0.0117 -0.4815 0.0418 0.0743 0.1292 -0.2846 -0.5043 194. (0.00077) RY*( 4) C 18 s( 4.56%)p 0.08( 0.35%)d20.87( 95.10%) 0.0000 0.0007 0.2120 0.0247 -0.0012 0.0070 0.0085 0.0549 -0.0024 -0.0176 -0.7189 0.5939 -0.1821 -0.1498 0.1608 195. (0.00061) RY*( 5) C 18 s( 89.20%)p 0.01( 1.07%)d 0.11( 9.73%) 0.0000 0.0040 0.9397 0.0950 -0.0087 0.0074 0.0091 0.0668 0.0125 0.0768 0.2203 -0.0795 -0.1567 0.1223 -0.0539 196. (0.00043) RY*( 6) C 18 s( 0.03%)p60.11( 1.93%)d99.99( 98.04%) -0.0000 0.0005 0.0177 0.0029 0.0148 0.1339 0.0002 0.0065 0.0033 0.0335 -0.6207 -0.6663 -0.1344 0.2116 -0.2970 197. (0.00021) RY*( 7) C 18 s( 7.37%)p 0.74( 5.43%)d11.84( 87.21%) 0.0000 -0.0038 0.2390 -0.1286 -0.0047 0.0538 0.0155 -0.1709 0.0191 -0.1468 -0.1566 -0.2852 0.6292 -0.5052 0.3393 198. (0.00007) RY*( 8) C 18 s( 1.08%)p32.17( 34.75%)d59.40( 64.17%) 199. (0.00005) RY*( 9) C 18 s( 44.25%)p 0.02( 0.95%)d 1.24( 54.80%) 200. (0.00001) RY*(10) C 18 s( 53.05%)p 0.00( 0.03%)d 0.88( 46.93%) 201. (0.00526) RY*( 1) C 19 s( 0.04%)p99.99( 95.65%)d99.99( 4.31%) 0.0000 -0.0124 -0.0055 0.0142 -0.0338 -0.4436 -0.0040 -0.4916 -0.0126 -0.7188 -0.1212 -0.1633 0.0038 -0.0411 -0.0077 202. (0.00318) RY*( 2) C 19 s( 0.02%)p99.99( 97.28%)d99.99( 2.70%) -0.0000 -0.0091 0.0092 -0.0046 0.0172 -0.8578 -0.0225 0.3775 -0.0241 0.3050 -0.0884 -0.0942 -0.0644 0.0455 -0.0639 203. (0.00077) RY*( 3) C 19 s( 0.04%)p99.99( 51.44%)d99.99( 48.53%) 0.0000 0.0001 0.0186 0.0032 -0.0017 -0.0886 -0.0096 -0.5603 0.0083 0.4387 -0.3494 0.3576 0.0370 -0.3377 -0.3462 204. (0.00053) RY*( 4) C 19 s( 93.14%)p 0.00( 0.28%)d 0.07( 6.57%) -0.0000 0.0030 0.9595 0.1036 0.0142 -0.0068 0.0083 -0.0478 0.0125 -0.0096 0.0632 0.0811 -0.1126 0.1960 -0.0638 205. (0.00043) RY*( 5) C 19 s( 0.40%)p99.99( 43.78%)d99.99( 55.82%) -0.0000 0.0002 0.0624 0.0111 0.0005 0.0847 -0.0025 0.5146 0.0030 -0.4072 -0.1611 0.2554 0.1014 -0.3803 -0.5587 206. (0.00010) RY*( 6) C 19 s( 2.71%)p 0.90( 2.44%)d34.99( 94.85%) 207. (0.00005) RY*( 7) C 19 s( 65.59%)p 0.00( 0.01%)d 0.52( 34.41%) 208. (0.00003) RY*( 8) C 19 s( 0.76%)p 6.26( 4.77%)d99.99( 94.47%) 209. (0.00003) RY*( 9) C 19 s( 2.99%)p 1.44( 4.32%)d30.97( 92.69%) 210. (0.00001) RY*(10) C 19 s( 34.34%)p 0.01( 0.17%)d 1.91( 65.48%) 211. (0.00469) RY*( 1) C 20 s( 0.47%)p99.99( 91.79%)d16.49( 7.74%) -0.0000 -0.0135 0.0653 0.0157 -0.0296 -0.8985 0.0093 0.2876 0.0052 0.1638 0.1315 0.1045 0.0765 -0.1580 0.1358 212. (0.00274) RY*( 2) C 20 s( 0.00%)p 1.00( 98.59%)d 0.01( 1.41%) -0.0000 -0.0015 -0.0003 0.0033 -0.0127 0.3183 -0.0223 0.5564 -0.0304 0.7572 -0.0489 -0.0757 0.0429 -0.0578 0.0282 213. (0.00067) RY*( 3) C 20 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) -0.0000 0.0000 0.0045 0.0002 0.0014 -0.0108 0.0079 -0.0684 -0.0063 0.0529 0.2920 -0.0715 0.2377 -0.4049 -0.8255 214. (0.00045) RY*( 4) C 20 s( 0.01%)p99.99( 88.87%)d99.99( 11.12%) 0.0000 0.0000 0.0099 0.0014 -0.0007 -0.1249 -0.0052 -0.7278 0.0045 0.5860 -0.2517 0.1985 -0.0378 -0.0805 0.0219 215. (0.00020) RY*( 5) C 20 s( 97.12%)p 0.00( 0.08%)d 0.03( 2.79%) 0.0000 0.0020 0.9802 0.1024 0.0183 0.0200 -0.0055 0.0017 -0.0030 -0.0083 -0.0748 -0.0689 -0.0615 0.0885 -0.0771 216. (0.00010) RY*( 6) C 20 s( 0.17%)p 8.84( 1.46%)d99.99( 98.37%) 0.0000 0.0007 -0.0019 0.0406 0.0079 -0.0302 0.0149 -0.0637 0.0203 -0.0946 -0.4180 -0.6583 0.3186 -0.4698 0.2310 217. (0.00005) RY*( 7) C 20 s( 48.04%)p 0.01( 0.43%)d 1.07( 51.53%) 218. (0.00001) RY*( 8) C 20 s( 48.47%)p 0.04( 1.82%)d 1.03( 49.71%) 219. (0.00001) RY*( 9) C 20 s( 4.50%)p 1.61( 7.25%)d19.61( 88.25%) 220. (0.00001) RY*(10) C 20 s( 1.26%)p 7.21( 9.07%)d71.27( 89.67%) 221. (0.00455) RY*( 1) C 21 s( 0.26%)p99.99( 92.12%)d29.37( 7.62%) -0.0000 -0.0132 0.0476 0.0126 -0.0058 -0.1853 0.0202 0.6098 0.0237 0.7169 0.0411 0.0926 -0.1555 0.1664 -0.1186 222. (0.00295) RY*( 2) C 21 s( 0.23%)p99.99( 98.30%)d 6.28( 1.47%) -0.0000 -0.0004 0.0480 0.0057 0.0394 -0.9618 0.0003 -0.0190 0.0085 -0.2365 -0.0760 -0.0817 -0.0217 0.0220 -0.0355 223. (0.00062) RY*( 3) C 21 s( 0.01%)p 1.00( 3.93%)d24.45( 96.06%) -0.0000 0.0001 0.0082 0.0003 -0.0009 0.0253 -0.0063 0.1517 0.0050 -0.1248 0.7418 -0.5731 0.1505 0.1439 -0.1963 224. (0.00051) RY*( 4) C 21 s( 0.10%)p99.99( 87.40%)d99.99( 12.50%) 0.0000 0.0001 0.0324 -0.0004 0.0012 0.1299 0.0063 0.7212 -0.0061 -0.5805 -0.1348 0.0580 -0.0861 0.1184 0.2864 225. (0.00025) RY*( 5) C 21 s( 97.56%)p 0.00( 0.41%)d 0.02( 2.03%) 0.0000 0.0019 0.9821 0.1053 -0.0000 0.0503 -0.0120 -0.0274 -0.0151 0.0212 -0.0498 -0.0712 0.0707 -0.0842 0.0251 226. (0.00010) RY*( 6) C 21 s( 0.56%)p 2.59( 1.45%)d99.99( 97.99%) -0.0000 -0.0006 0.0580 -0.0472 0.0260 -0.1143 -0.0002 -0.0087 0.0052 -0.0259 0.6036 0.6914 0.1814 -0.1614 0.2801 227. (0.00005) RY*( 7) C 21 s( 54.62%)p 0.01( 0.45%)d 0.82( 44.93%) 228. (0.00001) RY*( 8) C 21 s( 7.67%)p 0.57( 4.37%)d11.48( 87.97%) 229. (0.00001) RY*( 9) C 21 s( 35.18%)p 0.10( 3.53%)d 1.74( 61.29%) 230. (0.00000) RY*(10) C 21 s( 3.84%)p 2.13( 8.18%)d22.90( 87.98%) 231. (0.00482) RY*( 1) C 22 s( 0.15%)p99.99( 92.90%)d46.75( 6.95%) 0.0000 -0.0135 0.0356 0.0061 0.0264 0.6752 0.0069 0.3373 0.0141 0.5986 -0.1518 -0.2058 0.0052 -0.0641 -0.0044 232. (0.00244) RY*( 2) C 22 s( 0.08%)p99.99( 97.84%)d25.82( 2.08%) -0.0000 -0.0109 0.0191 0.0178 0.0176 -0.6937 -0.0156 0.4749 -0.0150 0.5205 0.0525 0.0117 0.0545 -0.0946 0.0771 233. (0.00069) RY*( 3) C 22 s( 0.82%)p 0.13( 0.11%)d99.99( 99.07%) -0.0000 0.0005 0.0889 0.0171 -0.0004 0.0038 0.0083 -0.0297 -0.0065 0.0089 0.4236 -0.4757 -0.0753 0.4964 0.5770 234. (0.00058) RY*( 4) C 22 s( 6.79%)p12.66( 85.94%)d 1.07( 7.28%) -0.0000 0.0024 0.2593 0.0246 -0.0039 -0.1221 0.0001 -0.7498 -0.0014 0.5313 0.1031 -0.1028 0.0080 -0.0237 -0.2257 235. (0.00040) RY*( 5) C 22 s( 86.64%)p 0.06( 5.60%)d 0.09( 7.76%) -0.0000 0.0040 0.9242 0.1104 -0.0197 0.0632 0.0008 0.1597 -0.0039 -0.1615 0.0708 0.1629 0.0276 -0.1834 0.1081 236. (0.00011) RY*( 6) C 22 s( 4.07%)p 0.71( 2.88%)d22.84( 93.04%) -0.0000 0.0008 0.1808 0.0897 0.0137 -0.0948 -0.0145 0.1389 -0.0114 -0.0061 -0.2983 -0.0345 -0.5762 0.5837 -0.4093 237. (0.00004) RY*( 7) C 22 s( 56.24%)p 0.01( 0.43%)d 0.77( 43.33%) 238. (0.00002) RY*( 8) C 22 s( 9.82%)p 0.43( 4.25%)d 8.75( 85.93%) 239. (0.00002) RY*( 9) C 22 s( 20.37%)p 0.30( 6.06%)d 3.61( 73.57%) 240. (0.00001) RY*(10) C 22 s( 15.06%)p 0.27( 4.12%)d 5.36( 80.82%) 241. (0.00092) RY*( 1) H 23 s(100.00%) -0.0015 1.0000 242. (0.00086) RY*( 1) H 24 s(100.00%) -0.0014 1.0000 243. (0.00082) RY*( 1) H 25 s(100.00%) -0.0014 1.0000 244. (0.00114) RY*( 1) H 26 s(100.00%) -0.0019 1.0000 245. (0.00272) RY*( 1)Br 27 s( 0.04%)p99.99( 24.12%)d99.99( 75.84%) 0.0000 0.0000 -0.0000 -0.0002 0.0147 -0.0140 -0.0002 0.0000 -0.0000 -0.0000 -0.0013 0.0492 -0.0000 0.0000 -0.0047 0.3834 0.0000 -0.0000 0.0035 -0.3028 -0.0000 -0.0695 -0.0000 0.1903 0.0000 0.1815 0.0000 -0.4721 -0.0000 -0.6793 246. (0.00125) RY*( 2)Br 27 s( 2.36%)p17.22( 40.58%)d24.22( 57.06%) -0.0000 -0.0000 -0.0000 0.0059 0.1484 0.0388 0.0009 -0.0013 0.0000 0.0000 -0.0009 0.6284 0.0000 -0.0000 0.0149 -0.1017 0.0000 0.0000 0.0196 -0.0043 0.0000 0.4616 0.0000 0.5694 -0.0000 0.0251 -0.0000 -0.0762 -0.0000 0.1643 247. (0.00079) RY*( 3)Br 27 s( 33.34%)p 1.59( 53.13%)d 0.41( 13.53%) -0.0000 -0.0000 -0.0000 0.0225 0.5695 0.0922 0.0063 -0.0027 0.0000 0.0000 -0.0140 -0.1245 0.0000 -0.0000 0.0550 -0.3509 0.0000 0.0000 0.0651 -0.6206 0.0000 -0.1434 -0.0000 0.0710 -0.0000 -0.3055 -0.0000 0.1182 -0.0000 -0.0492 248. (0.00040) RY*( 4)Br 27 s( 1.03%)p10.75( 11.12%)d84.96( 87.85%) -0.0000 -0.0000 -0.0000 0.0059 -0.0648 0.0781 0.0015 -0.0023 0.0000 0.0000 -0.0001 0.0853 0.0000 0.0000 0.0064 -0.3003 0.0000 0.0000 0.0201 0.1154 0.0000 0.2714 0.0000 -0.0987 -0.0000 0.1677 -0.0000 0.5955 -0.0000 -0.6422 249. (0.00021) RY*( 5)Br 27 s( 16.55%)p 1.51( 25.07%)d 3.53( 58.38%) 0.0000 -0.0000 0.0000 -0.0027 0.3549 -0.1948 0.0394 -0.0078 -0.0000 0.0000 0.0003 -0.1347 0.0000 -0.0000 0.0008 0.3628 0.0000 -0.0000 -0.0017 0.3177 0.0000 -0.3833 0.0000 0.5084 -0.0000 0.0600 0.0000 0.4173 -0.0000 -0.0274 250. (0.00009) RY*( 6)Br 27 s( 22.80%)p 1.16( 26.50%)d 2.22( 50.69%) 251. (0.00004) RY*( 7)Br 27 s( 7.71%)p 1.11( 8.59%)d10.85( 83.70%) 252. (0.00002) RY*( 8)Br 27 s( 29.11%)p 1.54( 44.86%)d 0.89( 26.03%) 253. (0.00003) RY*( 9)Br 27 s( 3.18%)p16.94( 53.93%)d13.47( 42.88%) 254. (0.00002) RY*(10)Br 27 s( 84.44%)p 0.15( 12.61%)d 0.03( 2.94%) 255. (0.00000) RY*(11)Br 27 s( 99.17%)p 0.00( 0.06%)d 0.01( 0.77%) 256. (0.00000) RY*(12)Br 27 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.02%) 257. (0.00054) RY*( 1) H 28 s(100.00%) -0.0009 1.0000 258. (0.00190) RY*( 1) H 29 s(100.00%) -0.0047 1.0000 259. (0.00187) RY*( 1) H 30 s(100.00%) -0.0046 1.0000 260. (0.00795) BD*( 1) C 1 - O 2 ( 68.17%) 0.8256* C 1 s( 20.97%)p 3.76( 78.76%)d 0.01( 0.27%) 0.0002 0.4567 -0.0334 -0.0019 -0.1496 -0.0365 0.8559 0.0387 -0.1730 0.0014 -0.0158 0.0025 -0.0166 -0.0396 -0.0237 ( 31.83%) -0.5642* O 2 s( 28.43%)p 2.52( 71.51%)d 0.00( 0.06%) -0.0001 0.5331 -0.0069 0.0002 0.1916 -0.0198 -0.8099 -0.0065 0.1479 0.0069 -0.0188 -0.0010 -0.0032 -0.0089 -0.0141 261. (0.00782) BD*( 1) C 1 - H 28 ( 38.42%) 0.6198* C 1 s( 26.12%)p 2.83( 73.81%)d 0.00( 0.07%) 0.0001 -0.5110 0.0059 0.0003 0.7334 -0.0111 0.3421 -0.0091 -0.2880 0.0061 -0.0158 0.0131 0.0051 -0.0148 0.0073 ( 61.58%) -0.7847* H 28 s(100.00%) -1.0000 -0.0009 262. (0.01942) BD*( 1) C 1 - H 29 ( 39.14%) 0.6256* C 1 s( 26.53%)p 2.77( 73.39%)d 0.00( 0.07%) -0.0001 -0.5150 -0.0113 -0.0006 -0.2483 0.0121 0.3773 0.0140 0.7277 -0.0069 0.0052 0.0117 -0.0183 0.0006 -0.0152 ( 60.86%) -0.7801* H 29 s(100.00%) -1.0000 -0.0047 263. (0.02020) BD*( 1) C 1 - H 30 ( 39.38%) 0.6275* C 1 s( 26.45%)p 2.78( 73.48%)d 0.00( 0.07%) -0.0001 -0.5142 -0.0109 -0.0005 -0.6131 0.0112 0.0452 0.0139 -0.5970 -0.0070 0.0018 -0.0222 0.0020 -0.0138 -0.0068 ( 60.62%) -0.7786* H 30 s(100.00%) -1.0000 -0.0046 264. (0.02783) BD*( 1) O 2 - C 3 ( 32.60%) 0.5709* O 2 s( 33.41%)p 1.99( 66.53%)d 0.00( 0.07%) 0.0000 -0.5780 0.0009 0.0003 -0.5922 -0.0012 -0.4623 -0.0050 0.3175 0.0010 -0.0120 0.0152 0.0063 -0.0133 0.0092 ( 67.40%) -0.8210* C 3 s( 24.62%)p 3.05( 75.17%)d 0.01( 0.21%) 0.0002 -0.4955 0.0247 0.0051 0.5893 0.0385 0.5374 0.0078 -0.3373 -0.0153 -0.0341 0.0217 0.0184 -0.0053 0.0120 265. (0.02987) BD*( 1) C 3 - C 4 ( 50.79%) 0.7126* C 3 s( 36.69%)p 1.72( 63.28%)d 0.00( 0.04%) -0.0001 0.6057 0.0041 0.0019 -0.2602 -0.0123 0.7278 -0.0236 -0.1858 0.0111 -0.0114 0.0031 -0.0058 -0.0114 -0.0074 ( 49.21%) -0.7015* C 4 s( 34.08%)p 1.93( 65.88%)d 0.00( 0.04%) -0.0002 0.5837 -0.0061 0.0006 0.2206 -0.0051 -0.7562 -0.0117 0.1952 0.0089 -0.0090 0.0014 -0.0080 -0.0124 -0.0092 266. (0.02651) BD*( 1) C 3 - C 8 ( 49.61%) 0.7043* C 3 s( 38.55%)p 1.59( 61.42%)d 0.00( 0.04%) 0.0001 -0.6208 -0.0079 -0.0006 -0.7254 0.0042 0.2815 0.0074 0.0928 -0.0036 0.0111 0.0029 -0.0023 -0.0121 0.0083 ( 50.39%) -0.7099* C 8 s( 33.83%)p 1.95( 66.13%)d 0.00( 0.05%) 0.0001 -0.5816 0.0040 -0.0029 0.7747 0.0148 -0.2098 0.0181 -0.1284 -0.0102 0.0100 0.0056 -0.0002 -0.0138 0.0114 267. (0.41302) BD*( 2) C 3 - C 8 ( 55.64%) 0.7460* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0026 -0.0000 0.0001 0.2383 -0.0026 0.3172 -0.0029 0.9177 -0.0024 0.0066 0.0179 -0.0011 0.0048 -0.0085 ( 44.36%) -0.6660* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0003 0.0001 0.0001 0.2369 -0.0024 0.3130 -0.0034 0.9195 -0.0089 -0.0008 -0.0122 0.0126 -0.0075 -0.0021 268. (0.02949) BD*( 1) C 4 - C 5 ( 49.24%) 0.7017* C 4 s( 34.10%)p 1.93( 65.86%)d 0.00( 0.04%) 0.0002 -0.5839 0.0064 -0.0006 -0.5373 0.0003 -0.5306 -0.0137 0.2967 0.0084 -0.0138 0.0086 0.0085 -0.0009 0.0071 ( 50.76%) -0.7125* C 5 s( 36.80%)p 1.72( 63.16%)d 0.00( 0.04%) 0.0001 -0.6066 -0.0040 -0.0020 0.5520 0.0002 0.4751 -0.0272 -0.3168 0.0101 -0.0139 0.0092 0.0067 -0.0038 0.0042 269. (0.41276) BD*( 2) C 4 - C 5 ( 44.53%) 0.6673* C 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 0.0077 -0.0004 0.0001 -0.2250 0.0024 -0.2991 0.0046 -0.9271 0.0010 -0.0059 -0.0140 -0.0013 -0.0032 0.0074 ( 55.47%) -0.7448* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0001 0.0080 -0.0024 -0.0002 -0.2411 -0.0015 -0.3203 0.0016 -0.9158 0.0026 0.0069 0.0054 0.0136 -0.0037 -0.0132 270. (0.02830) BD*( 1) C 4 - C 17 ( 50.21%) 0.7086* C 4 s( 31.79%)p 2.14( 68.18%)d 0.00( 0.03%) 0.0000 0.5637 0.0096 -0.0014 -0.7818 0.0167 0.2374 -0.0038 0.1179 -0.0015 -0.0082 -0.0054 -0.0008 0.0116 -0.0101 ( 49.79%) -0.7056* C 17 s( 31.91%)p 2.13( 68.06%)d 0.00( 0.03%) 0.0000 0.5648 0.0113 -0.0006 0.7769 -0.0211 -0.2430 0.0089 -0.1316 0.0062 -0.0089 -0.0042 0.0038 0.0131 -0.0078 271. (0.02631) BD*( 1) C 5 - C 6 ( 49.60%) 0.7043* C 5 s( 38.49%)p 1.60( 61.47%)d 0.00( 0.04%) 0.0001 -0.6204 -0.0080 -0.0005 -0.7534 0.0002 0.1713 -0.0085 0.1330 0.0024 0.0066 0.0049 -0.0021 -0.0148 0.0077 ( 50.40%) -0.7099* C 6 s( 33.79%)p 1.96( 66.17%)d 0.00( 0.05%) 0.0001 -0.5812 0.0039 -0.0029 0.7623 0.0046 -0.2614 -0.0240 -0.1076 0.0071 0.0095 0.0059 -0.0001 -0.0142 0.0113 272. (0.02764) BD*( 1) C 5 - O 12 ( 67.41%) 0.8211* C 5 s( 24.56%)p 3.06( 75.23%)d 0.01( 0.22%) 0.0002 -0.4949 0.0247 0.0050 0.2620 0.0301 -0.7996 -0.0296 0.2062 0.0022 0.0243 -0.0064 0.0163 0.0299 0.0190 ( 32.59%) -0.5708* O 12 s( 33.28%)p 2.00( 66.65%)d 0.00( 0.07%) 0.0000 -0.5769 0.0009 0.0001 -0.2983 0.0015 0.7391 0.0045 -0.1766 -0.0022 0.0206 -0.0017 0.0053 0.0060 0.0137 273. (0.01468) BD*( 1) C 6 - C 7 ( 49.64%) 0.7046* C 6 s( 35.92%)p 1.78( 64.05%)d 0.00( 0.04%) 0.0002 -0.5992 0.0118 0.0006 -0.2290 -0.0320 0.7418 0.0113 -0.1913 0.0047 0.0049 -0.0004 0.0092 0.0132 0.0086 ( 50.36%) -0.7096* C 7 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) -0.0001 -0.5949 0.0086 -0.0007 0.2036 -0.0256 -0.7509 -0.0216 0.1974 0.0138 0.0104 -0.0015 0.0075 0.0117 0.0098 274. (0.37413) BD*( 2) C 6 - C 7 ( 45.22%) 0.6725* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0004 -0.0005 -0.0001 -0.2368 0.0022 -0.3107 0.0025 -0.9203 0.0087 0.0058 0.0044 0.0124 -0.0034 -0.0112 ( 54.78%) -0.7401* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 -0.0005 -0.0002 -0.2366 0.0023 -0.3073 0.0034 -0.9214 0.0094 -0.0001 0.0125 -0.0150 0.0084 0.0036 275. (0.01264) BD*( 1) C 6 - H 11 ( 38.08%) 0.6171* C 6 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) 0.0003 -0.5499 -0.0118 0.0020 -0.5557 -0.0023 -0.5326 0.0147 0.3230 -0.0044 -0.0151 0.0099 0.0101 -0.0001 0.0071 ( 61.92%) -0.7869* H 11 s(100.00%) -1.0000 -0.0012 276. (0.01468) BD*( 1) C 7 - C 8 ( 50.34%) 0.7095* C 7 s( 35.39%)p 1.82( 64.57%)d 0.00( 0.04%) 0.0001 0.5949 -0.0084 0.0007 -0.5176 0.0123 -0.5294 -0.0331 0.3102 0.0079 0.0134 -0.0097 -0.0085 0.0025 -0.0070 ( 49.66%) -0.7047* C 8 s( 35.87%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0002 0.5988 -0.0118 -0.0005 0.5350 0.0327 0.5072 -0.0090 -0.3103 -0.0057 0.0122 -0.0076 -0.0097 -0.0030 -0.0066 277. (0.01207) BD*( 1) C 7 - H 10 ( 38.09%) 0.6172* C 7 s( 29.18%)p 2.43( 70.77%)d 0.00( 0.05%) 0.0003 -0.5400 -0.0136 0.0011 -0.7957 0.0156 0.2436 -0.0046 0.1224 -0.0023 0.0109 0.0057 -0.0011 -0.0160 0.0114 ( 61.91%) -0.7868* H 10 s(100.00%) -1.0000 -0.0013 278. (0.01265) BD*( 1) C 8 - H 9 ( 38.06%) 0.6170* C 8 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.05%) -0.0003 0.5499 0.0118 -0.0020 0.2362 0.0085 -0.7745 0.0114 0.2030 -0.0059 -0.0091 0.0017 -0.0093 -0.0144 -0.0099 ( 61.94%) -0.7870* H 9 s(100.00%) 1.0000 0.0012 279. (0.00784) BD*( 1) O 12 - C 13 ( 31.89%) 0.5647* O 12 s( 28.42%)p 2.52( 71.51%)d 0.00( 0.06%) 0.0001 -0.5331 0.0069 -0.0002 -0.5390 0.0140 -0.5500 -0.0167 0.3487 0.0020 -0.0125 0.0143 0.0074 -0.0117 0.0096 ( 68.11%) -0.8253* C 13 s( 21.00%)p 3.75( 78.73%)d 0.01( 0.27%) -0.0002 -0.4571 0.0334 0.0019 0.5228 0.0493 0.6133 0.0102 -0.3675 -0.0174 -0.0360 0.0226 0.0256 0.0044 0.0132 280. (0.00786) BD*( 1) C 13 - H 14 ( 38.44%) 0.6200* C 13 s( 26.10%)p 2.83( 73.83%)d 0.00( 0.07%) 0.0001 -0.5108 0.0059 0.0003 0.4726 -0.0055 -0.7059 0.0141 0.1284 -0.0033 0.0221 -0.0047 0.0041 0.0080 0.0114 ( 61.56%) -0.7846* H 14 s(100.00%) -1.0000 -0.0009 281. (0.02017) BD*( 1) C 13 - H 15 ( 39.33%) 0.6272* C 13 s( 26.45%)p 2.78( 73.47%)d 0.00( 0.07%) -0.0001 -0.5142 -0.0111 -0.0005 -0.6436 0.0032 -0.1583 -0.0182 -0.5432 0.0056 -0.0049 -0.0225 -0.0069 -0.0125 -0.0020 ( 60.67%) -0.7789* H 15 s(100.00%) -1.0000 -0.0047 282. (0.01987) BD*( 1) C 13 - H 16 ( 39.19%) 0.6260* C 13 s( 26.52%)p 2.77( 73.41%)d 0.00( 0.07%) -0.0001 -0.5148 -0.0112 -0.0006 -0.2917 0.0038 0.3116 -0.0184 0.7427 0.0057 0.0078 0.0131 -0.0145 -0.0005 -0.0170 ( 60.81%) -0.7798* H 16 s(100.00%) -1.0000 -0.0047 283. (0.03678) BD*( 1) C 17 - C 18 ( 49.63%) 0.7045* C 17 s( 33.93%)p 1.95( 66.03%)d 0.00( 0.04%) 0.0002 -0.5824 0.0109 -0.0000 0.5934 -0.0048 0.2889 0.0097 0.4736 0.0170 -0.0081 -0.0137 -0.0075 -0.0078 0.0001 ( 50.37%) -0.7097* C 18 s( 39.54%)p 1.53( 60.42%)d 0.00( 0.04%) -0.0000 -0.6288 0.0046 -0.0022 -0.6307 -0.0142 -0.2030 0.0039 -0.4062 0.0015 -0.0072 -0.0145 -0.0072 -0.0096 0.0007 284. (0.39430) BD*( 2) C 17 - C 18 ( 52.46%) 0.7243* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0027 -0.0007 -0.0000 0.1313 0.0006 0.7663 0.0038 -0.6285 -0.0062 -0.0147 0.0110 -0.0035 -0.0024 0.0050 ( 47.54%) -0.6895* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0048 0.0005 0.0002 0.1391 0.0024 0.7780 0.0099 -0.6123 -0.0079 0.0070 -0.0030 0.0038 -0.0051 -0.0123 285. (0.02554) BD*( 1) C 17 - C 22 ( 48.52%) 0.6965* C 17 s( 34.15%)p 1.93( 65.82%)d 0.00( 0.03%) 0.0004 -0.5844 0.0035 -0.0009 0.1601 -0.0155 -0.5192 -0.0040 -0.6021 -0.0142 0.0052 0.0050 -0.0157 0.0043 -0.0047 ( 51.48%) -0.7175* C 22 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) -0.0002 -0.5910 0.0031 -0.0026 -0.1806 -0.0207 0.5096 0.0032 0.5979 -0.0011 0.0038 0.0038 -0.0173 0.0050 -0.0066 286. (0.02287) BD*( 1) C 18 - C 19 ( 49.17%) 0.7012* C 18 s( 39.39%)p 1.54( 60.57%)d 0.00( 0.04%) 0.0001 -0.6275 0.0108 -0.0005 0.7465 0.0249 -0.1994 0.0076 -0.0886 0.0145 0.0095 0.0050 -0.0030 -0.0141 0.0090 ( 50.83%) -0.7129* C 19 s( 34.60%)p 1.89( 65.36%)d 0.00( 0.04%) 0.0000 -0.5881 0.0127 -0.0002 -0.7514 -0.0032 0.2530 0.0218 0.1543 0.0266 0.0091 0.0040 -0.0028 -0.0152 0.0095 287. (0.03360) BD*( 1) C 18 -Br 27 ( 51.46%) 0.7173* C 18 s( 21.06%)p 3.74( 78.85%)d 0.00( 0.10%) -0.0002 0.4585 0.0174 -0.0036 0.1558 -0.0098 -0.5589 0.0230 -0.6712 0.0268 -0.0061 -0.0072 0.0255 -0.0095 0.0114 ( 48.54%) -0.6967*Br 27 s( 14.03%)p 6.11( 85.70%)d 0.02( 0.27%) 0.0000 0.0001 -0.0001 0.3702 -0.0572 -0.0002 0.0001 -0.0000 0.0000 -0.0000 -0.1416 -0.0108 -0.0000 0.0001 0.5759 0.0377 -0.0000 0.0002 0.7083 0.0454 0.0000 -0.0092 -0.0000 -0.0118 0.0000 0.0423 -0.0000 -0.0169 0.0000 0.0195 288. (0.01738) BD*( 1) C 19 - C 20 ( 49.55%) 0.7039* C 19 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) -0.0003 0.5958 -0.0076 0.0017 -0.1726 -0.0369 0.5071 0.0086 0.5968 0.0026 -0.0024 -0.0020 0.0173 -0.0049 0.0068 ( 50.45%) -0.7103* C 20 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) 0.0001 0.5915 -0.0071 0.0007 0.1359 -0.0280 -0.5135 -0.0105 -0.6052 -0.0190 -0.0058 -0.0059 0.0169 -0.0045 0.0055 289. (0.33086) BD*( 2) C 19 - C 20 ( 49.85%) 0.7060* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0003 0.0001 0.0001 -0.1331 0.0015 -0.7735 0.0083 0.6192 -0.0069 -0.0075 0.0027 -0.0050 0.0077 0.0168 ( 50.15%) -0.7082* C 20 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 0.0001 -0.0000 -0.1326 0.0017 -0.7704 0.0095 0.6232 -0.0076 -0.0087 0.0098 0.0016 -0.0104 -0.0120 290. (0.01251) BD*( 1) C 19 - H 26 ( 37.35%) 0.6111* C 19 s( 29.86%)p 2.35( 70.09%)d 0.00( 0.05%) -0.0003 0.5463 0.0145 -0.0019 -0.6211 0.0084 -0.2818 0.0088 -0.4852 0.0129 0.0092 0.0163 0.0090 0.0080 0.0007 ( 62.65%) -0.7915* H 26 s(100.00%) 1.0000 0.0019 291. (0.01556) BD*( 1) C 20 - C 21 ( 49.93%) 0.7066* C 20 s( 35.34%)p 1.83( 64.62%)d 0.00( 0.04%) 0.0000 -0.5945 0.0078 -0.0005 -0.5848 0.0093 -0.2813 -0.0235 -0.4729 -0.0271 -0.0073 -0.0141 -0.0068 -0.0096 0.0014 ( 50.07%) -0.7076* C 21 s( 35.05%)p 1.85( 64.91%)d 0.00( 0.04%) 0.0000 -0.5920 0.0079 -0.0005 0.6174 0.0340 0.2565 -0.0120 0.4480 -0.0076 -0.0082 -0.0143 -0.0088 -0.0069 -0.0007 292. (0.01201) BD*( 1) C 20 - H 25 ( 37.98%) 0.6163* C 20 s( 29.62%)p 2.37( 70.33%)d 0.00( 0.05%) -0.0003 0.5441 0.0119 -0.0010 -0.7876 0.0141 0.2500 -0.0040 0.1422 -0.0019 -0.0109 -0.0058 0.0027 0.0161 -0.0104 ( 62.02%) -0.7875* H 25 s(100.00%) 1.0000 0.0014 293. (0.01480) BD*( 1) C 21 - C 22 ( 50.15%) 0.7082* C 21 s( 35.21%)p 1.84( 64.75%)d 0.00( 0.04%) -0.0000 0.5933 -0.0075 0.0009 0.7583 0.0255 -0.2342 0.0131 -0.1281 0.0219 -0.0108 -0.0067 0.0043 0.0127 -0.0082 ( 49.85%) -0.7060* C 22 s( 35.70%)p 1.80( 64.26%)d 0.00( 0.04%) -0.0001 0.5974 -0.0118 0.0005 -0.7449 -0.0032 0.2528 0.0239 0.1498 0.0286 -0.0087 -0.0038 0.0022 0.0145 -0.0093 294. (0.32138) BD*( 2) C 21 - C 22 ( 49.11%) 0.7008* C 21 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0005 0.0001 -0.0000 -0.1324 0.0016 -0.7706 0.0098 0.6229 -0.0079 -0.0084 0.0095 0.0014 -0.0104 -0.0118 ( 50.89%) -0.7134* C 22 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0036 0.0012 0.0003 -0.1342 0.0010 -0.7719 0.0029 0.6210 -0.0025 0.0153 -0.0117 0.0032 0.0023 -0.0045 295. (0.01208) BD*( 1) C 21 - H 24 ( 38.03%) 0.6167* C 21 s( 29.70%)p 2.37( 70.25%)d 0.00( 0.05%) 0.0003 -0.5448 -0.0123 0.0011 0.1551 -0.0026 -0.5334 0.0094 -0.6274 0.0112 0.0047 0.0051 -0.0193 0.0067 -0.0076 ( 61.97%) -0.7872* H 24 s(100.00%) -1.0000 -0.0014 296. (0.01159) BD*( 1) C 22 - H 23 ( 37.78%) 0.6146* C 22 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) 0.0004 -0.5413 -0.0113 0.0025 -0.6268 0.0138 -0.2823 0.0013 -0.4832 0.0053 -0.0093 -0.0169 -0.0082 -0.0095 0.0002 ( 62.22%) -0.7888* H 23 s(100.00%) -1.0000 -0.0015 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 28 70.4 205.8 70.5 204.8 1.0 -- -- -- 3. BD ( 1) C 1 - H 29 146.3 301.5 147.6 301.1 1.3 -- -- -- 4. BD ( 1) C 1 - H 30 45.7 352.5 45.0 354.4 1.5 -- -- -- 5. BD ( 1) O 2 - C 3 113.0 39.4 112.9 38.2 1.1 67.0 221.0 1.4 6. BD ( 1) C 3 - C 4 103.8 107.6 103.0 111.2 3.6 75.6 285.7 1.9 7. BD ( 1) C 3 - C 8 98.3 342.7 96.5 338.2 4.9 80.3 166.3 3.8 8. BD ( 2) C 3 - C 8 98.3 342.7 23.2 53.1 90.1 156.9 232.9 90.0 9. BD ( 1) C 4 - C 5 112.5 43.1 111.8 45.4 2.3 66.7 219.0 3.8 10. BD ( 2) C 4 - C 5 112.5 43.1 158.3 232.9 88.9 156.3 232.7 89.2 12. BD ( 1) C 5 - C 6 98.4 343.2 100.0 347.8 4.8 83.0 159.6 3.8 13. BD ( 1) C 5 - O 12 102.9 110.7 103.3 109.4 1.3 77.4 291.8 1.1 14. BD ( 1) C 6 - C 7 76.0 286.1 76.8 289.1 3.1 104.9 103.0 3.1 15. BD ( 2) C 6 - C 7 76.0 286.1 23.0 52.7 90.2 157.2 232.4 89.9 17. BD ( 1) C 7 - C 8 67.2 224.7 67.2 228.1 3.1 112.7 41.3 3.1 21. BD ( 1) C 13 - H 14 98.9 123.1 98.5 124.0 1.0 -- -- -- 22. BD ( 1) C 13 - H 15 52.5 15.6 51.0 15.4 1.5 -- -- -- 23. BD ( 1) C 13 - H 16 150.9 317.4 151.2 314.5 1.4 -- -- -- 24. BD ( 1) C 17 - C 18 124.3 202.5 126.6 206.9 4.3 59.1 17.2 5.6 25. BD ( 2) C 17 - C 18 124.3 202.5 129.1 80.3 89.3 127.8 79.8 89.6 26. BD ( 1) C 17 - C 22 42.3 108.6 41.4 105.5 2.3 137.3 291.4 1.9 27. BD ( 1) C 18 - C 19 80.5 162.6 84.7 166.0 5.4 102.7 340.0 4.1 29. BD ( 1) C 19 - C 20 41.6 106.8 42.9 112.1 3.8 139.4 281.6 3.6 30. BD ( 2) C 19 - C 20 41.6 106.8 128.3 80.2 89.8 128.6 80.2 89.9 32. BD ( 1) C 20 - C 21 55.0 24.1 52.5 27.9 4.0 122.3 200.6 3.9 34. BD ( 1) C 21 - C 22 100.1 341.9 97.4 344.3 3.5 77.4 159.7 3.3 35. BD ( 2) C 21 - C 22 100.1 341.9 128.5 80.2 90.1 51.6 260.2 90.1 68. LP ( 1) O 2 -- -- 80.0 160.5 -- -- -- -- 69. LP ( 2) O 2 -- -- 22.0 41.9 -- -- -- -- 70. LP ( 1) O 12 -- -- 80.8 164.2 -- -- -- -- 71. LP ( 2) O 12 -- -- 24.3 52.2 -- -- -- -- 73. LP ( 2)Br 27 -- -- 101.8 180.1 -- -- -- -- 74. LP ( 3)Br 27 -- -- 127.7 80.8 -- -- -- -- 267. BD*( 2) C 3 - C 8 98.3 342.7 23.2 53.1 90.1 156.9 232.9 90.0 269. BD*( 2) C 4 - C 5 112.5 43.1 158.3 232.9 88.9 156.3 232.7 89.2 274. BD*( 2) C 6 - C 7 76.0 286.1 23.0 52.7 90.2 157.2 232.4 89.9 284. BD*( 2) C 17 - C 18 124.3 202.5 129.1 80.3 89.3 127.8 79.8 89.6 289. BD*( 2) C 19 - C 20 41.6 106.8 128.3 80.2 89.8 128.6 80.2 89.9 294. BD*( 2) C 21 - C 22 100.1 341.9 128.5 80.2 90.1 51.6 260.2 90.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 95. RY*( 1) C 3 1.13 1.83 0.041 1. BD ( 1) C 1 - O 2 / 96. RY*( 2) C 3 1.14 2.05 0.043 1. BD ( 1) C 1 - O 2 /265. BD*( 1) C 3 - C 4 2.79 1.39 0.056 2. BD ( 1) C 1 - H 28 / 85. RY*( 1) O 2 0.75 1.73 0.032 2. BD ( 1) C 1 - H 28 /264. BD*( 1) O 2 - C 3 3.48 0.91 0.050 3. BD ( 1) C 1 - H 29 / 86. RY*( 2) O 2 0.73 1.63 0.031 4. BD ( 1) C 1 - H 30 / 86. RY*( 2) O 2 0.55 1.63 0.027 5. BD ( 1) O 2 - C 3 / 76. RY*( 2) C 1 1.46 1.66 0.044 5. BD ( 1) O 2 - C 3 /105. RY*( 1) C 4 0.99 2.19 0.042 5. BD ( 1) O 2 - C 3 /261. BD*( 1) C 1 - H 28 0.62 1.35 0.026 5. BD ( 1) O 2 - C 3 /265. BD*( 1) C 3 - C 4 0.68 1.46 0.028 5. BD ( 1) O 2 - C 3 /266. BD*( 1) C 3 - C 8 0.74 1.46 0.029 5. BD ( 1) O 2 - C 3 /268. BD*( 1) C 4 - C 5 1.83 1.46 0.046 5. BD ( 1) O 2 - C 3 /276. BD*( 1) C 7 - C 8 1.02 1.49 0.035 6. BD ( 1) C 3 - C 4 / 85. RY*( 1) O 2 0.59 1.89 0.030 6. BD ( 1) C 3 - C 4 /115. RY*( 1) C 5 1.18 1.70 0.040 6. BD ( 1) C 3 - C 4 /146. RY*( 2) C 8 1.13 1.52 0.037 6. BD ( 1) C 3 - C 4 /182. RY*( 2) C 17 1.14 1.55 0.038 6. BD ( 1) C 3 - C 4 /260. BD*( 1) C 1 - O 2 2.89 0.98 0.048 6. BD ( 1) C 3 - C 4 /266. BD*( 1) C 3 - C 8 3.53 1.26 0.060 6. BD ( 1) C 3 - C 4 /268. BD*( 1) C 4 - C 5 3.18 1.26 0.057 6. BD ( 1) C 3 - C 4 /270. BD*( 1) C 4 - C 17 2.79 1.16 0.051 6. BD ( 1) C 3 - C 4 /272. BD*( 1) C 5 - O 12 3.28 1.06 0.053 6. BD ( 1) C 3 - C 4 /278. BD*( 1) C 8 - H 9 2.06 1.16 0.044 6. BD ( 1) C 3 - C 4 /284. BD*( 2) C 17 - C 18 0.99 0.72 0.026 6. BD ( 1) C 3 - C 4 /285. BD*( 1) C 17 - C 22 0.86 1.26 0.030 7. BD ( 1) C 3 - C 8 /105. RY*( 1) C 4 1.13 1.99 0.042 7. BD ( 1) C 3 - C 8 /107. RY*( 3) C 4 1.21 1.65 0.040 7. BD ( 1) C 3 - C 8 /135. RY*( 1) C 7 0.70 1.98 0.033 7. BD ( 1) C 3 - C 8 /136. RY*( 2) C 7 1.58 1.41 0.042 7. BD ( 1) C 3 - C 8 /265. BD*( 1) C 3 - C 4 4.26 1.27 0.066 7. BD ( 1) C 3 - C 8 /270. BD*( 1) C 4 - C 17 2.96 1.17 0.053 7. BD ( 1) C 3 - C 8 /276. BD*( 1) C 7 - C 8 2.74 1.29 0.053 7. BD ( 1) C 3 - C 8 /277. BD*( 1) C 7 - H 10 2.15 1.17 0.045 7. BD ( 1) C 3 - C 8 /278. BD*( 1) C 8 - H 9 1.29 1.17 0.035 8. BD ( 2) C 3 - C 8 / 86. RY*( 2) O 2 0.65 1.35 0.029 8. BD ( 2) C 3 - C 8 /138. RY*( 4) C 7 1.58 0.98 0.039 8. BD ( 2) C 3 - C 8 /267. BD*( 2) C 3 - C 8 1.14 0.28 0.016 8. BD ( 2) C 3 - C 8 /269. BD*( 2) C 4 - C 5 15.46 0.28 0.060 8. BD ( 2) C 3 - C 8 /274. BD*( 2) C 6 - C 7 25.45 0.28 0.077 9. BD ( 1) C 4 - C 5 / 95. RY*( 1) C 3 1.17 1.70 0.040 9. BD ( 1) C 4 - C 5 /126. RY*( 2) C 6 1.12 1.52 0.037 9. BD ( 1) C 4 - C 5 /158. RY*( 1) O 12 0.61 1.90 0.031 9. BD ( 1) C 4 - C 5 /182. RY*( 2) C 17 0.95 1.55 0.034 9. BD ( 1) C 4 - C 5 /264. BD*( 1) O 2 - C 3 3.22 1.07 0.052 9. BD ( 1) C 4 - C 5 /265. BD*( 1) C 3 - C 4 3.18 1.26 0.057 9. BD ( 1) C 4 - C 5 /270. BD*( 1) C 4 - C 17 2.84 1.16 0.051 9. BD ( 1) C 4 - C 5 /271. BD*( 1) C 5 - C 6 3.52 1.25 0.059 9. BD ( 1) C 4 - C 5 /275. BD*( 1) C 6 - H 11 2.06 1.16 0.044 9. BD ( 1) C 4 - C 5 /279. BD*( 1) O 12 - C 13 2.86 0.98 0.048 9. BD ( 1) C 4 - C 5 /283. BD*( 1) C 17 - C 18 1.03 1.26 0.032 9. BD ( 1) C 4 - C 5 /284. BD*( 2) C 17 - C 18 0.92 0.72 0.025 10. BD ( 2) C 4 - C 5 / 99. RY*( 5) C 3 0.60 2.18 0.035 10. BD ( 2) C 4 - C 5 /100. RY*( 6) C 3 0.72 0.97 0.026 10. BD ( 2) C 4 - C 5 /127. RY*( 3) C 6 0.58 1.02 0.024 10. BD ( 2) C 4 - C 5 /128. RY*( 4) C 6 0.57 2.09 0.034 10. BD ( 2) C 4 - C 5 /159. RY*( 2) O 12 0.59 1.33 0.028 10. BD ( 2) C 4 - C 5 /267. BD*( 2) C 3 - C 8 24.59 0.28 0.075 10. BD ( 2) C 4 - C 5 /269. BD*( 2) C 4 - C 5 1.67 0.28 0.020 10. BD ( 2) C 4 - C 5 /274. BD*( 2) C 6 - C 7 15.90 0.28 0.060 10. BD ( 2) C 4 - C 5 /283. BD*( 1) C 17 - C 18 3.19 0.81 0.049 10. BD ( 2) C 4 - C 5 /284. BD*( 2) C 17 - C 18 1.58 0.28 0.019 10. BD ( 2) C 4 - C 5 /285. BD*( 1) C 17 - C 22 2.71 0.82 0.046 11. BD ( 1) C 4 - C 17 / 95. RY*( 1) C 3 0.92 1.64 0.035 11. BD ( 1) C 4 - C 17 /115. RY*( 1) C 5 0.94 1.64 0.035 11. BD ( 1) C 4 - C 17 /191. RY*( 1) C 18 1.54 1.70 0.046 11. BD ( 1) C 4 - C 17 /231. RY*( 1) C 22 1.26 1.91 0.044 11. BD ( 1) C 4 - C 17 /265. BD*( 1) C 3 - C 4 2.60 1.20 0.050 11. BD ( 1) C 4 - C 17 /266. BD*( 1) C 3 - C 8 2.73 1.20 0.051 11. BD ( 1) C 4 - C 17 /268. BD*( 1) C 4 - C 5 2.59 1.20 0.050 11. BD ( 1) C 4 - C 17 /271. BD*( 1) C 5 - C 6 2.69 1.20 0.051 11. BD ( 1) C 4 - C 17 /283. BD*( 1) C 17 - C 18 2.83 1.20 0.052 11. BD ( 1) C 4 - C 17 /285. BD*( 1) C 17 - C 22 2.47 1.20 0.049 11. BD ( 1) C 4 - C 17 /286. BD*( 1) C 18 - C 19 2.31 1.20 0.047 11. BD ( 1) C 4 - C 17 /293. BD*( 1) C 21 - C 22 2.18 1.22 0.046 12. BD ( 1) C 5 - C 6 /105. RY*( 1) C 4 0.69 1.99 0.033 12. BD ( 1) C 5 - C 6 /106. RY*( 2) C 4 0.67 1.61 0.029 12. BD ( 1) C 5 - C 6 /107. RY*( 3) C 4 1.18 1.65 0.039 12. BD ( 1) C 5 - C 6 /135. RY*( 1) C 7 0.70 1.98 0.033 12. BD ( 1) C 5 - C 6 /136. RY*( 2) C 7 1.58 1.41 0.042 12. BD ( 1) C 5 - C 6 /268. BD*( 1) C 4 - C 5 4.26 1.27 0.066 12. BD ( 1) C 5 - C 6 /270. BD*( 1) C 4 - C 17 3.01 1.17 0.053 12. BD ( 1) C 5 - C 6 /273. BD*( 1) C 6 - C 7 2.73 1.29 0.053 12. BD ( 1) C 5 - C 6 /275. BD*( 1) C 6 - H 11 1.27 1.17 0.035 12. BD ( 1) C 5 - C 6 /277. BD*( 1) C 7 - H 10 2.15 1.17 0.045 13. BD ( 1) C 5 - O 12 /105. RY*( 1) C 4 0.93 2.19 0.040 13. BD ( 1) C 5 - O 12 /169. RY*( 2) C 13 1.47 1.64 0.044 13. BD ( 1) C 5 - O 12 /265. BD*( 1) C 3 - C 4 1.81 1.46 0.046 13. BD ( 1) C 5 - O 12 /268. BD*( 1) C 4 - C 5 0.68 1.46 0.028 13. BD ( 1) C 5 - O 12 /271. BD*( 1) C 5 - C 6 0.71 1.46 0.029 13. BD ( 1) C 5 - O 12 /273. BD*( 1) C 6 - C 7 1.02 1.48 0.035 13. BD ( 1) C 5 - O 12 /280. BD*( 1) C 13 - H 14 0.63 1.34 0.026 14. BD ( 1) C 6 - C 7 /116. RY*( 2) C 5 2.10 1.92 0.057 14. BD ( 1) C 6 - C 7 /145. RY*( 1) C 8 0.88 1.98 0.037 14. BD ( 1) C 6 - C 7 /146. RY*( 2) C 8 1.04 1.52 0.036 14. BD ( 1) C 6 - C 7 /271. BD*( 1) C 5 - C 6 2.96 1.25 0.054 14. BD ( 1) C 6 - C 7 /272. BD*( 1) C 5 - O 12 4.71 1.06 0.063 14. BD ( 1) C 6 - C 7 /275. BD*( 1) C 6 - H 11 1.53 1.16 0.038 14. BD ( 1) C 6 - C 7 /276. BD*( 1) C 7 - C 8 2.73 1.28 0.053 14. BD ( 1) C 6 - C 7 /277. BD*( 1) C 7 - H 10 1.10 1.16 0.032 14. BD ( 1) C 6 - C 7 /278. BD*( 1) C 8 - H 9 2.30 1.16 0.046 15. BD ( 2) C 6 - C 7 /120. RY*( 6) C 5 0.69 0.99 0.025 15. BD ( 2) C 6 - C 7 /147. RY*( 3) C 8 1.39 0.92 0.034 15. BD ( 2) C 6 - C 7 /267. BD*( 2) C 3 - C 8 14.49 0.28 0.059 15. BD ( 2) C 6 - C 7 /269. BD*( 2) C 4 - C 5 23.75 0.28 0.075 16. BD ( 1) C 6 - H 11 /115. RY*( 1) C 5 0.74 1.53 0.030 16. BD ( 1) C 6 - H 11 /135. RY*( 1) C 7 1.28 1.81 0.043 16. BD ( 1) C 6 - H 11 /268. BD*( 1) C 4 - C 5 4.05 1.09 0.059 16. BD ( 1) C 6 - H 11 /271. BD*( 1) C 5 - C 6 0.97 1.09 0.029 16. BD ( 1) C 6 - H 11 /272. BD*( 1) C 5 - O 12 0.51 0.90 0.019 16. BD ( 1) C 6 - H 11 /273. BD*( 1) C 6 - C 7 1.11 1.12 0.031 16. BD ( 1) C 6 - H 11 /276. BD*( 1) C 7 - C 8 3.58 1.12 0.057 17. BD ( 1) C 7 - C 8 / 96. RY*( 2) C 3 2.12 1.92 0.057 17. BD ( 1) C 7 - C 8 /125. RY*( 1) C 6 0.86 1.98 0.037 17. BD ( 1) C 7 - C 8 /126. RY*( 2) C 6 1.06 1.52 0.036 17. BD ( 1) C 7 - C 8 /264. BD*( 1) O 2 - C 3 4.75 1.07 0.064 17. BD ( 1) C 7 - C 8 /266. BD*( 1) C 3 - C 8 2.98 1.25 0.055 17. BD ( 1) C 7 - C 8 /273. BD*( 1) C 6 - C 7 2.73 1.28 0.053 17. BD ( 1) C 7 - C 8 /275. BD*( 1) C 6 - H 11 2.31 1.16 0.046 17. BD ( 1) C 7 - C 8 /277. BD*( 1) C 7 - H 10 1.10 1.16 0.032 17. BD ( 1) C 7 - C 8 /278. BD*( 1) C 8 - H 9 1.52 1.16 0.038 18. BD ( 1) C 7 - H 10 /125. RY*( 1) C 6 1.07 1.81 0.039 18. BD ( 1) C 7 - H 10 /145. RY*( 1) C 8 1.07 1.81 0.039 18. BD ( 1) C 7 - H 10 /266. BD*( 1) C 3 - C 8 3.83 1.08 0.058 18. BD ( 1) C 7 - H 10 /271. BD*( 1) C 5 - C 6 3.85 1.08 0.058 18. BD ( 1) C 7 - H 10 /273. BD*( 1) C 6 - C 7 0.83 1.11 0.027 18. BD ( 1) C 7 - H 10 /276. BD*( 1) C 7 - C 8 0.83 1.11 0.027 19. BD ( 1) C 8 - H 9 / 95. RY*( 1) C 3 0.73 1.54 0.030 19. BD ( 1) C 8 - H 9 /135. RY*( 1) C 7 1.27 1.81 0.043 19. BD ( 1) C 8 - H 9 /264. BD*( 1) O 2 - C 3 0.50 0.90 0.019 19. BD ( 1) C 8 - H 9 /265. BD*( 1) C 3 - C 4 4.08 1.09 0.060 19. BD ( 1) C 8 - H 9 /266. BD*( 1) C 3 - C 8 0.99 1.09 0.029 19. BD ( 1) C 8 - H 9 /273. BD*( 1) C 6 - C 7 3.58 1.12 0.056 19. BD ( 1) C 8 - H 9 /276. BD*( 1) C 7 - C 8 1.10 1.12 0.031 20. BD ( 1) O 12 - C 13 /115. RY*( 1) C 5 1.11 1.83 0.040 20. BD ( 1) O 12 - C 13 /116. RY*( 2) C 5 1.17 2.05 0.044 20. BD ( 1) O 12 - C 13 /268. BD*( 1) C 4 - C 5 2.80 1.39 0.056 21. BD ( 1) C 13 - H 14 /158. RY*( 1) O 12 0.82 1.73 0.034 21. BD ( 1) C 13 - H 14 /272. BD*( 1) C 5 - O 12 3.50 0.90 0.050 22. BD ( 1) C 13 - H 15 /159. RY*( 2) O 12 0.67 1.62 0.030 23. BD ( 1) C 13 - H 16 /159. RY*( 2) O 12 0.70 1.62 0.030 24. BD ( 1) C 17 - C 18 /106. RY*( 2) C 4 1.10 1.62 0.038 24. BD ( 1) C 17 - C 18 /201. RY*( 1) C 19 1.20 1.88 0.043 24. BD ( 1) C 17 - C 18 /232. RY*( 2) C 22 0.65 1.50 0.028 24. BD ( 1) C 17 - C 18 /268. BD*( 1) C 4 - C 5 0.85 1.28 0.030 24. BD ( 1) C 17 - C 18 /269. BD*( 2) C 4 - C 5 0.62 0.75 0.021 24. BD ( 1) C 17 - C 18 /270. BD*( 1) C 4 - C 17 3.29 1.18 0.056 24. BD ( 1) C 17 - C 18 /285. BD*( 1) C 17 - C 22 3.31 1.29 0.058 24. BD ( 1) C 17 - C 18 /286. BD*( 1) C 18 - C 19 3.77 1.28 0.062 24. BD ( 1) C 17 - C 18 /290. BD*( 1) C 19 - H 26 1.85 1.19 0.042 24. BD ( 1) C 17 - C 18 /296. BD*( 1) C 22 - H 23 1.87 1.19 0.042 25. BD ( 2) C 17 - C 18 /203. RY*( 3) C 19 1.52 1.51 0.047 25. BD ( 2) C 17 - C 18 /234. RY*( 4) C 22 1.13 0.99 0.033 25. BD ( 2) C 17 - C 18 /245. RY*( 1)Br 27 1.32 0.81 0.032 25. BD ( 2) C 17 - C 18 /265. BD*( 1) C 3 - C 4 2.40 0.82 0.043 25. BD ( 2) C 17 - C 18 /268. BD*( 1) C 4 - C 5 2.52 0.82 0.044 25. BD ( 2) C 17 - C 18 /269. BD*( 2) C 4 - C 5 1.04 0.29 0.016 25. BD ( 2) C 17 - C 18 /289. BD*( 2) C 19 - C 20 20.56 0.29 0.069 25. BD ( 2) C 17 - C 18 /294. BD*( 2) C 21 - C 22 18.48 0.29 0.066 26. BD ( 1) C 17 - C 22 /106. RY*( 2) C 4 0.88 1.59 0.034 26. BD ( 1) C 17 - C 22 /192. RY*( 2) C 18 1.29 1.55 0.040 26. BD ( 1) C 17 - C 22 /221. RY*( 1) C 21 0.68 1.96 0.033 26. BD ( 1) C 17 - C 22 /222. RY*( 2) C 21 1.61 1.39 0.043 26. BD ( 1) C 17 - C 22 /265. BD*( 1) C 3 - C 4 0.89 1.25 0.030 26. BD ( 1) C 17 - C 22 /269. BD*( 2) C 4 - C 5 0.95 0.72 0.026 26. BD ( 1) C 17 - C 22 /270. BD*( 1) C 4 - C 17 2.53 1.15 0.048 26. BD ( 1) C 17 - C 22 /283. BD*( 1) C 17 - C 18 4.10 1.25 0.064 26. BD ( 1) C 17 - C 22 /287. BD*( 1) C 18 -Br 27 5.11 0.78 0.056 26. BD ( 1) C 17 - C 22 /293. BD*( 1) C 21 - C 22 2.52 1.27 0.051 26. BD ( 1) C 17 - C 22 /295. BD*( 1) C 21 - H 24 2.04 1.16 0.044 26. BD ( 1) C 17 - C 22 /296. BD*( 1) C 22 - H 23 1.03 1.16 0.031 27. BD ( 1) C 18 - C 19 /181. RY*( 1) C 17 1.36 2.01 0.047 27. BD ( 1) C 18 - C 19 /183. RY*( 3) C 17 0.77 1.66 0.032 27. BD ( 1) C 18 - C 19 /211. RY*( 1) C 20 0.68 2.00 0.033 27. BD ( 1) C 18 - C 19 /212. RY*( 2) C 20 1.37 1.42 0.040 27. BD ( 1) C 18 - C 19 /270. BD*( 1) C 4 - C 17 3.26 1.19 0.056 27. BD ( 1) C 18 - C 19 /283. BD*( 1) C 17 - C 18 4.37 1.28 0.067 27. BD ( 1) C 18 - C 19 /288. BD*( 1) C 19 - C 20 2.58 1.30 0.052 27. BD ( 1) C 18 - C 19 /290. BD*( 1) C 19 - H 26 1.50 1.19 0.038 27. BD ( 1) C 18 - C 19 /292. BD*( 1) C 20 - H 25 2.04 1.19 0.044 28. BD ( 1) C 18 -Br 27 /181. RY*( 1) C 17 1.75 1.92 0.052 28. BD ( 1) C 18 -Br 27 /201. RY*( 1) C 19 1.26 1.80 0.043 28. BD ( 1) C 18 -Br 27 /285. BD*( 1) C 17 - C 22 2.92 1.20 0.053 28. BD ( 1) C 18 -Br 27 /288. BD*( 1) C 19 - C 20 2.96 1.21 0.054 29. BD ( 1) C 19 - C 20 /191. RY*( 1) C 18 1.72 1.76 0.049 29. BD ( 1) C 19 - C 20 /192. RY*( 2) C 18 0.57 1.56 0.027 29. BD ( 1) C 19 - C 20 /221. RY*( 1) C 21 0.70 1.97 0.033 29. BD ( 1) C 19 - C 20 /222. RY*( 2) C 21 1.39 1.40 0.040 29. BD ( 1) C 19 - C 20 /286. BD*( 1) C 18 - C 19 3.24 1.26 0.057 29. BD ( 1) C 19 - C 20 /287. BD*( 1) C 18 -Br 27 4.62 0.79 0.054 29. BD ( 1) C 19 - C 20 /290. BD*( 1) C 19 - H 26 1.23 1.17 0.034 29. BD ( 1) C 19 - C 20 /291. BD*( 1) C 20 - C 21 2.44 1.27 0.050 29. BD ( 1) C 19 - C 20 /292. BD*( 1) C 20 - H 25 1.10 1.16 0.032 29. BD ( 1) C 19 - C 20 /295. BD*( 1) C 21 - H 24 2.31 1.17 0.046 30. BD ( 2) C 19 - C 20 /193. RY*( 3) C 18 0.59 1.31 0.027 30. BD ( 2) C 19 - C 20 /194. RY*( 4) C 18 0.52 2.14 0.032 30. BD ( 2) C 19 - C 20 /224. RY*( 4) C 21 1.60 1.00 0.039 30. BD ( 2) C 19 - C 20 /284. BD*( 2) C 17 - C 18 19.87 0.28 0.067 30. BD ( 2) C 19 - C 20 /294. BD*( 2) C 21 - C 22 19.28 0.29 0.067 31. BD ( 1) C 19 - H 26 /191. RY*( 1) C 18 1.06 1.59 0.037 31. BD ( 1) C 19 - H 26 /192. RY*( 2) C 18 0.57 1.39 0.025 31. BD ( 1) C 19 - H 26 /211. RY*( 1) C 20 1.05 1.80 0.039 31. BD ( 1) C 19 - H 26 /283. BD*( 1) C 17 - C 18 4.17 1.09 0.060 31. BD ( 1) C 19 - H 26 /286. BD*( 1) C 18 - C 19 1.07 1.09 0.031 31. BD ( 1) C 19 - H 26 /288. BD*( 1) C 19 - C 20 0.95 1.10 0.029 31. BD ( 1) C 19 - H 26 /291. BD*( 1) C 20 - C 21 3.38 1.10 0.055 32. BD ( 1) C 20 - C 21 /202. RY*( 2) C 19 2.05 1.45 0.049 32. BD ( 1) C 20 - C 21 /231. RY*( 1) C 22 0.89 1.97 0.037 32. BD ( 1) C 20 - C 21 /232. RY*( 2) C 22 1.22 1.47 0.038 32. BD ( 1) C 20 - C 21 /288. BD*( 1) C 19 - C 20 2.50 1.27 0.050 32. BD ( 1) C 20 - C 21 /290. BD*( 1) C 19 - H 26 2.37 1.16 0.047 32. BD ( 1) C 20 - C 21 /292. BD*( 1) C 20 - H 25 1.19 1.16 0.033 32. BD ( 1) C 20 - C 21 /293. BD*( 1) C 21 - C 22 2.55 1.28 0.051 32. BD ( 1) C 20 - C 21 /295. BD*( 1) C 21 - H 24 1.15 1.16 0.033 32. BD ( 1) C 20 - C 21 /296. BD*( 1) C 22 - H 23 2.35 1.17 0.047 33. BD ( 1) C 20 - H 25 /201. RY*( 1) C 19 0.94 1.69 0.036 33. BD ( 1) C 20 - H 25 /221. RY*( 1) C 21 1.10 1.80 0.040 33. BD ( 1) C 20 - H 25 /286. BD*( 1) C 18 - C 19 3.82 1.09 0.058 33. BD ( 1) C 20 - H 25 /288. BD*( 1) C 19 - C 20 0.80 1.10 0.027 33. BD ( 1) C 20 - H 25 /291. BD*( 1) C 20 - C 21 0.80 1.10 0.026 33. BD ( 1) C 20 - H 25 /293. BD*( 1) C 21 - C 22 3.44 1.11 0.055 34. BD ( 1) C 21 - C 22 /181. RY*( 1) C 17 0.84 1.98 0.037 34. BD ( 1) C 21 - C 22 /182. RY*( 2) C 17 0.58 1.55 0.027 34. BD ( 1) C 21 - C 22 /183. RY*( 3) C 17 1.83 1.63 0.049 34. BD ( 1) C 21 - C 22 /211. RY*( 1) C 20 0.66 1.97 0.032 34. BD ( 1) C 21 - C 22 /212. RY*( 2) C 20 1.39 1.39 0.039 34. BD ( 1) C 21 - C 22 /270. BD*( 1) C 4 - C 17 3.10 1.16 0.054 34. BD ( 1) C 21 - C 22 /285. BD*( 1) C 17 - C 22 2.92 1.26 0.054 34. BD ( 1) C 21 - C 22 /291. BD*( 1) C 20 - C 21 2.54 1.27 0.051 34. BD ( 1) C 21 - C 22 /292. BD*( 1) C 20 - H 25 2.41 1.16 0.047 34. BD ( 1) C 21 - C 22 /295. BD*( 1) C 21 - H 24 1.15 1.16 0.033 34. BD ( 1) C 21 - C 22 /296. BD*( 1) C 22 - H 23 1.24 1.17 0.034 35. BD ( 2) C 21 - C 22 /214. RY*( 4) C 20 1.47 0.97 0.037 35. BD ( 2) C 21 - C 22 /284. BD*( 2) C 17 - C 18 21.06 0.27 0.069 35. BD ( 2) C 21 - C 22 /289. BD*( 2) C 19 - C 20 21.04 0.28 0.068 36. BD ( 1) C 21 - H 24 /211. RY*( 1) C 20 1.10 1.80 0.040 36. BD ( 1) C 21 - H 24 /231. RY*( 1) C 22 1.10 1.80 0.040 36. BD ( 1) C 21 - H 24 /285. BD*( 1) C 17 - C 22 3.90 1.09 0.058 36. BD ( 1) C 21 - H 24 /288. BD*( 1) C 19 - C 20 3.54 1.10 0.056 36. BD ( 1) C 21 - H 24 /291. BD*( 1) C 20 - C 21 0.79 1.10 0.026 36. BD ( 1) C 21 - H 24 /293. BD*( 1) C 21 - C 22 0.87 1.11 0.028 37. BD ( 1) C 22 - H 23 /181. RY*( 1) C 17 1.49 1.81 0.047 37. BD ( 1) C 22 - H 23 /221. RY*( 1) C 21 1.05 1.79 0.039 37. BD ( 1) C 22 - H 23 /283. BD*( 1) C 17 - C 18 4.27 1.08 0.061 37. BD ( 1) C 22 - H 23 /285. BD*( 1) C 17 - C 22 0.94 1.09 0.029 37. BD ( 1) C 22 - H 23 /291. BD*( 1) C 20 - C 21 3.58 1.10 0.056 37. BD ( 1) C 22 - H 23 /293. BD*( 1) C 21 - C 22 0.85 1.10 0.027 38. CR ( 1) C 1 /260. BD*( 1) C 1 - O 2 0.91 10.43 0.087 38. CR ( 1) C 1 /264. BD*( 1) O 2 - C 3 1.03 10.51 0.093 39. CR ( 1) O 2 / 75. RY*( 1) C 1 0.88 20.11 0.119 39. CR ( 1) O 2 / 95. RY*( 1) C 3 2.09 19.98 0.183 39. CR ( 1) O 2 /266. BD*( 1) C 3 - C 8 0.61 19.54 0.098 40. CR ( 1) C 3 /106. RY*( 2) C 4 0.56 11.02 0.070 40. CR ( 1) C 3 /107. RY*( 3) C 4 1.07 11.06 0.097 40. CR ( 1) C 3 /146. RY*( 2) C 8 1.20 10.94 0.102 40. CR ( 1) C 3 /260. BD*( 1) C 1 - O 2 1.02 10.41 0.092 40. CR ( 1) C 3 /264. BD*( 1) O 2 - C 3 1.19 10.49 0.101 40. CR ( 1) C 3 /265. BD*( 1) C 3 - C 4 0.94 10.68 0.090 40. CR ( 1) C 3 /266. BD*( 1) C 3 - C 8 0.70 10.68 0.078 40. CR ( 1) C 3 /268. BD*( 1) C 4 - C 5 0.77 10.68 0.081 40. CR ( 1) C 3 /270. BD*( 1) C 4 - C 17 0.91 10.58 0.088 40. CR ( 1) C 3 /276. BD*( 1) C 7 - C 8 0.59 10.71 0.071 40. CR ( 1) C 3 /278. BD*( 1) C 8 - H 9 0.70 10.59 0.077 41. CR ( 1) C 4 / 96. RY*( 2) C 3 1.62 11.27 0.121 41. CR ( 1) C 4 /116. RY*( 2) C 5 1.60 11.27 0.120 41. CR ( 1) C 4 /181. RY*( 1) C 17 1.08 11.33 0.099 41. CR ( 1) C 4 /264. BD*( 1) O 2 - C 3 0.61 10.42 0.071 41. CR ( 1) C 4 /266. BD*( 1) C 3 - C 8 1.02 10.61 0.093 41. CR ( 1) C 4 /271. BD*( 1) C 5 - C 6 1.02 10.60 0.093 41. CR ( 1) C 4 /272. BD*( 1) C 5 - O 12 0.62 10.41 0.072 41. CR ( 1) C 4 /283. BD*( 1) C 17 - C 18 0.73 10.61 0.079 41. CR ( 1) C 4 /285. BD*( 1) C 17 - C 22 0.64 10.61 0.074 42. CR ( 1) C 5 /105. RY*( 1) C 4 0.66 11.41 0.078 42. CR ( 1) C 5 /107. RY*( 3) C 4 1.20 11.07 0.103 42. CR ( 1) C 5 /126. RY*( 2) C 6 1.20 10.95 0.102 42. CR ( 1) C 5 /265. BD*( 1) C 3 - C 4 0.76 10.68 0.081 42. CR ( 1) C 5 /268. BD*( 1) C 4 - C 5 0.95 10.68 0.090 42. CR ( 1) C 5 /270. BD*( 1) C 4 - C 17 0.92 10.58 0.089 42. CR ( 1) C 5 /271. BD*( 1) C 5 - C 6 0.70 10.68 0.078 42. CR ( 1) C 5 /272. BD*( 1) C 5 - O 12 1.22 10.49 0.102 42. CR ( 1) C 5 /273. BD*( 1) C 6 - C 7 0.59 10.71 0.071 42. CR ( 1) C 5 /275. BD*( 1) C 6 - H 11 0.70 10.59 0.077 42. CR ( 1) C 5 /279. BD*( 1) O 12 - C 13 1.01 10.41 0.092 43. CR ( 1) C 6 /115. RY*( 1) C 5 1.82 11.05 0.127 43. CR ( 1) C 6 /136. RY*( 2) C 7 1.71 10.75 0.121 43. CR ( 1) C 6 /268. BD*( 1) C 4 - C 5 1.05 10.61 0.095 43. CR ( 1) C 6 /272. BD*( 1) C 5 - O 12 0.93 10.41 0.088 43. CR ( 1) C 6 /276. BD*( 1) C 7 - C 8 0.80 10.63 0.082 43. CR ( 1) C 6 /277. BD*( 1) C 7 - H 10 0.62 10.51 0.072 44. CR ( 1) C 7 /126. RY*( 2) C 6 1.38 10.88 0.109 44. CR ( 1) C 7 /129. RY*( 5) C 6 0.63 11.28 0.075 44. CR ( 1) C 7 /146. RY*( 2) C 8 1.39 10.88 0.110 44. CR ( 1) C 7 /149. RY*( 5) C 8 0.63 11.27 0.075 44. CR ( 1) C 7 /266. BD*( 1) C 3 - C 8 0.79 10.62 0.082 44. CR ( 1) C 7 /271. BD*( 1) C 5 - C 6 0.79 10.61 0.082 44. CR ( 1) C 7 /275. BD*( 1) C 6 - H 11 0.72 10.52 0.078 44. CR ( 1) C 7 /278. BD*( 1) C 8 - H 9 0.72 10.52 0.078 45. CR ( 1) C 8 / 95. RY*( 1) C 3 1.82 11.05 0.127 45. CR ( 1) C 8 /136. RY*( 2) C 7 1.69 10.75 0.121 45. CR ( 1) C 8 /264. BD*( 1) O 2 - C 3 0.94 10.42 0.089 45. CR ( 1) C 8 /265. BD*( 1) C 3 - C 4 1.06 10.61 0.095 45. CR ( 1) C 8 /273. BD*( 1) C 6 - C 7 0.80 10.63 0.082 45. CR ( 1) C 8 /277. BD*( 1) C 7 - H 10 0.62 10.51 0.072 46. CR ( 1) O 12 /115. RY*( 1) C 5 2.02 19.98 0.179 46. CR ( 1) O 12 /168. RY*( 1) C 13 0.83 20.14 0.115 46. CR ( 1) O 12 /271. BD*( 1) C 5 - C 6 0.60 19.54 0.097 47. CR ( 1) C 13 /272. BD*( 1) C 5 - O 12 1.02 10.51 0.093 47. CR ( 1) C 13 /279. BD*( 1) O 12 - C 13 0.91 10.43 0.087 48. CR ( 1) C 17 /105. RY*( 1) C 4 0.82 11.35 0.086 48. CR ( 1) C 17 /191. RY*( 1) C 18 1.44 11.11 0.113 48. CR ( 1) C 17 /192. RY*( 2) C 18 1.18 10.92 0.102 48. CR ( 1) C 17 /232. RY*( 2) C 22 1.28 10.83 0.105 48. CR ( 1) C 17 /265. BD*( 1) C 3 - C 4 0.64 10.62 0.074 48. CR ( 1) C 17 /268. BD*( 1) C 4 - C 5 0.64 10.62 0.074 48. CR ( 1) C 17 /283. BD*( 1) C 17 - C 18 0.60 10.62 0.072 48. CR ( 1) C 17 /286. BD*( 1) C 18 - C 19 0.94 10.62 0.090 48. CR ( 1) C 17 /287. BD*( 1) C 18 -Br 27 1.12 10.15 0.096 48. CR ( 1) C 17 /293. BD*( 1) C 21 - C 22 0.71 10.64 0.078 48. CR ( 1) C 17 /296. BD*( 1) C 22 - H 23 0.54 10.53 0.067 49. CR ( 1) C 18 /183. RY*( 3) C 17 1.54 11.04 0.117 49. CR ( 1) C 18 /184. RY*( 4) C 17 0.62 11.20 0.075 49. CR ( 1) C 18 /202. RY*( 2) C 19 1.90 10.86 0.128 49. CR ( 1) C 18 /270. BD*( 1) C 4 - C 17 1.12 10.57 0.098 49. CR ( 1) C 18 /283. BD*( 1) C 17 - C 18 0.72 10.67 0.079 49. CR ( 1) C 18 /285. BD*( 1) C 17 - C 22 0.67 10.68 0.076 49. CR ( 1) C 18 /286. BD*( 1) C 18 - C 19 0.64 10.67 0.074 49. CR ( 1) C 18 /287. BD*( 1) C 18 -Br 27 2.79 10.20 0.152 49. CR ( 1) C 18 /288. BD*( 1) C 19 - C 20 0.65 10.69 0.075 49. CR ( 1) C 18 /290. BD*( 1) C 19 - H 26 0.69 10.58 0.077 50. CR ( 1) C 19 /192. RY*( 2) C 18 2.81 10.91 0.156 50. CR ( 1) C 19 /212. RY*( 2) C 20 1.59 10.75 0.117 50. CR ( 1) C 19 /283. BD*( 1) C 17 - C 18 1.15 10.61 0.100 50. CR ( 1) C 19 /286. BD*( 1) C 18 - C 19 0.54 10.62 0.068 50. CR ( 1) C 19 /287. BD*( 1) C 18 -Br 27 1.03 10.14 0.092 50. CR ( 1) C 19 /291. BD*( 1) C 20 - C 21 0.71 10.63 0.078 50. CR ( 1) C 19 /292. BD*( 1) C 20 - H 25 0.62 10.52 0.072 51. CR ( 1) C 20 /201. RY*( 1) C 19 0.83 11.22 0.086 51. CR ( 1) C 20 /202. RY*( 2) C 19 1.02 10.81 0.094 51. CR ( 1) C 20 /222. RY*( 2) C 21 1.54 10.76 0.115 51. CR ( 1) C 20 /225. RY*( 5) C 21 0.51 11.19 0.067 51. CR ( 1) C 20 /286. BD*( 1) C 18 - C 19 0.81 10.62 0.083 51. CR ( 1) C 20 /290. BD*( 1) C 19 - H 26 0.69 10.52 0.076 51. CR ( 1) C 20 /293. BD*( 1) C 21 - C 22 0.70 10.64 0.077 51. CR ( 1) C 20 /295. BD*( 1) C 21 - H 24 0.68 10.52 0.075 52. CR ( 1) C 21 /212. RY*( 2) C 20 1.62 10.75 0.118 52. CR ( 1) C 21 /232. RY*( 2) C 22 1.61 10.83 0.118 52. CR ( 1) C 21 /285. BD*( 1) C 17 - C 22 0.84 10.62 0.085 52. CR ( 1) C 21 /288. BD*( 1) C 19 - C 20 0.71 10.63 0.078 52. CR ( 1) C 21 /292. BD*( 1) C 20 - H 25 0.69 10.52 0.076 52. CR ( 1) C 21 /296. BD*( 1) C 22 - H 23 0.67 10.52 0.075 53. CR ( 1) C 22 /181. RY*( 1) C 17 0.81 11.34 0.086 53. CR ( 1) C 22 /183. RY*( 3) C 17 1.30 10.99 0.107 53. CR ( 1) C 22 /222. RY*( 2) C 21 1.65 10.75 0.119 53. CR ( 1) C 22 /270. BD*( 1) C 4 - C 17 0.90 10.51 0.087 53. CR ( 1) C 22 /283. BD*( 1) C 17 - C 18 0.91 10.61 0.089 53. CR ( 1) C 22 /291. BD*( 1) C 20 - C 21 0.73 10.63 0.079 53. CR ( 1) C 22 /295. BD*( 1) C 21 - H 24 0.65 10.52 0.074 56. CR ( 3)Br 27 /191. RY*( 1) C 18 0.95 9.40 0.084 68. LP ( 1) O 2 / 75. RY*( 1) C 1 2.24 1.68 0.055 68. LP ( 1) O 2 / 95. RY*( 1) C 3 3.11 1.55 0.062 68. LP ( 1) O 2 / 96. RY*( 2) C 3 0.65 1.77 0.031 68. LP ( 1) O 2 / 98. RY*( 4) C 3 0.68 2.27 0.035 68. LP ( 1) O 2 /261. BD*( 1) C 1 - H 28 1.89 0.99 0.039 68. LP ( 1) O 2 /262. BD*( 1) C 1 - H 29 1.24 0.97 0.031 68. LP ( 1) O 2 /263. BD*( 1) C 1 - H 30 1.26 0.96 0.031 68. LP ( 1) O 2 /265. BD*( 1) C 3 - C 4 0.77 1.11 0.026 68. LP ( 1) O 2 /266. BD*( 1) C 3 - C 8 7.03 1.10 0.079 69. LP ( 2) O 2 / 77. RY*( 3) C 1 1.51 2.29 0.055 69. LP ( 2) O 2 / 97. RY*( 3) C 3 2.21 2.27 0.066 69. LP ( 2) O 2 /262. BD*( 1) C 1 - H 29 5.37 0.73 0.058 69. LP ( 2) O 2 /263. BD*( 1) C 1 - H 30 5.55 0.73 0.059 69. LP ( 2) O 2 /267. BD*( 2) C 3 - C 8 31.24 0.34 0.098 70. LP ( 1) O 12 /115. RY*( 1) C 5 3.00 1.55 0.061 70. LP ( 1) O 12 /116. RY*( 2) C 5 0.64 1.77 0.030 70. LP ( 1) O 12 /118. RY*( 4) C 5 0.72 2.31 0.037 70. LP ( 1) O 12 /168. RY*( 1) C 13 2.19 1.71 0.055 70. LP ( 1) O 12 /268. BD*( 1) C 4 - C 5 0.75 1.11 0.026 70. LP ( 1) O 12 /271. BD*( 1) C 5 - C 6 6.95 1.10 0.078 70. LP ( 1) O 12 /280. BD*( 1) C 13 - H 14 1.89 0.99 0.039 70. LP ( 1) O 12 /281. BD*( 1) C 13 - H 15 1.27 0.97 0.031 70. LP ( 1) O 12 /282. BD*( 1) C 13 - H 16 1.25 0.97 0.031 71. LP ( 2) O 12 /117. RY*( 3) C 5 2.24 2.27 0.066 71. LP ( 2) O 12 /170. RY*( 3) C 13 1.50 2.29 0.055 71. LP ( 2) O 12 /269. BD*( 2) C 4 - C 5 29.17 0.34 0.095 71. LP ( 2) O 12 /281. BD*( 1) C 13 - H 15 5.54 0.73 0.059 71. LP ( 2) O 12 /282. BD*( 1) C 13 - H 16 5.48 0.73 0.059 72. LP ( 1)Br 27 /191. RY*( 1) C 18 1.69 2.00 0.052 72. LP ( 1)Br 27 /283. BD*( 1) C 17 - C 18 1.08 1.51 0.036 72. LP ( 1)Br 27 /286. BD*( 1) C 18 - C 19 1.01 1.51 0.035 73. LP ( 2)Br 27 /192. RY*( 2) C 18 0.65 1.15 0.025 73. LP ( 2)Br 27 /269. BD*( 2) C 4 - C 5 0.52 0.32 0.013 73. LP ( 2)Br 27 /283. BD*( 1) C 17 - C 18 3.47 0.85 0.049 73. LP ( 2)Br 27 /286. BD*( 1) C 18 - C 19 2.50 0.85 0.041 74. LP ( 3)Br 27 /193. RY*( 3) C 18 0.67 1.34 0.027 74. LP ( 3)Br 27 /284. BD*( 2) C 17 - C 18 9.66 0.31 0.054 267. BD*( 2) C 3 - C 8 / 97. RY*( 3) C 3 0.51 1.94 0.062 267. BD*( 2) C 3 - C 8 /100. RY*( 6) C 3 1.03 0.69 0.052 267. BD*( 2) C 3 - C 8 /147. RY*( 3) C 8 2.42 0.64 0.077 269. BD*( 2) C 4 - C 5 /106. RY*( 2) C 4 0.66 0.87 0.047 269. BD*( 2) C 4 - C 5 /120. RY*( 6) C 5 1.07 0.70 0.054 269. BD*( 2) C 4 - C 5 /283. BD*( 1) C 17 - C 18 1.35 0.53 0.050 269. BD*( 2) C 4 - C 5 /285. BD*( 1) C 17 - C 22 1.29 0.54 0.050 274. BD*( 2) C 6 - C 7 /127. RY*( 3) C 6 2.69 0.74 0.092 274. BD*( 2) C 6 - C 7 /138. RY*( 4) C 7 2.27 0.69 0.082 274. BD*( 2) C 6 - C 7 /147. RY*( 3) C 8 0.56 0.64 0.039 284. BD*( 2) C 17 - C 18 /182. RY*( 2) C 17 1.12 0.83 0.061 284. BD*( 2) C 17 - C 18 /193. RY*( 3) C 18 1.46 1.03 0.078 284. BD*( 2) C 17 - C 18 /203. RY*( 3) C 19 0.53 1.23 0.051 284. BD*( 2) C 17 - C 18 /265. BD*( 1) C 3 - C 4 1.49 0.54 0.055 284. BD*( 2) C 17 - C 18 /268. BD*( 1) C 4 - C 5 1.39 0.54 0.053 284. BD*( 2) C 17 - C 18 /294. BD*( 2) C 21 - C 22 297.71 0.01 0.083 289. BD*( 2) C 19 - C 20 /205. RY*( 5) C 19 1.53 1.30 0.098 289. BD*( 2) C 19 - C 20 /214. RY*( 4) C 20 1.96 0.69 0.081 294. BD*( 2) C 21 - C 22 /224. RY*( 4) C 21 1.51 0.71 0.073 294. BD*( 2) C 21 - C 22 /234. RY*( 4) C 22 1.78 0.69 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C14H13O2Br) 1. BD ( 1) C 1 - O 2 1.99273 -0.81129 265(v),96(v),95(v) 2. BD ( 1) C 1 - H 28 1.99077 -0.52038 264(v),85(v) 3. BD ( 1) C 1 - H 29 1.99590 -0.52345 86(v) 4. BD ( 1) C 1 - H 30 1.99573 -0.52425 86(v) 5. BD ( 1) O 2 - C 3 1.99084 -0.88673 268(v),76(v),276(v),105(v) 266(g),265(g),261(v) 6. BD ( 1) C 3 - C 4 1.96425 -0.68361 266(g),272(v),268(g),260(v) 270(g),278(v),284(v),115(v) 182(v),146(v),285(v),85(v) 7. BD ( 1) C 3 - C 8 1.97940 -0.69258 265(g),270(v),276(g),277(v) 136(v),278(g),107(v),105(v) 135(v) 8. BD ( 2) C 3 - C 8 1.65716 -0.24260 274(v),269(v),138(v),267(g) 86(v) 9. BD ( 1) C 4 - C 5 1.96449 -0.68442 271(g),264(v),265(g),279(v) 270(g),275(v),95(v),126(v) 284(v),283(v),182(v),158(v) 10. BD ( 2) C 4 - C 5 1.66503 -0.24018 267(v),274(v),283(v),285(v) 269(g),284(v),100(v),99(v) 159(v),127(v),128(v) 11. BD ( 1) C 4 - C 17 1.96634 -0.62541 283(g),266(v),271(v),265(g) 268(g),285(g),286(v),293(v) 191(v),231(v),115(v),95(v) 12. BD ( 1) C 5 - C 6 1.97937 -0.69245 268(g),270(v),273(g),277(v) 136(v),275(g),107(v),135(v) 105(v),106(v) 13. BD ( 1) C 5 - O 12 1.99081 -0.88542 265(v),169(v),273(v),105(v) 271(g),268(g),280(v) 14. BD ( 1) C 6 - C 7 1.97586 -0.68261 272(v),271(g),276(g),278(v) 116(v),275(g),277(g),146(v) 145(v) 15. BD ( 2) C 6 - C 7 1.71228 -0.23947 269(v),267(v),147(v),120(v) 16. BD ( 1) C 6 - H 11 1.97814 -0.51742 268(v),276(v),135(v),273(g) 271(g),115(v),272(v) 17. BD ( 1) C 7 - C 8 1.97588 -0.68214 264(v),266(g),273(g),275(v) 96(v),278(g),277(g),126(v) 125(v) 18. BD ( 1) C 7 - H 10 1.98146 -0.51251 271(v),266(v),145(v),125(v) 273(g),276(g) 19. BD ( 1) C 8 - H 9 1.97814 -0.51677 265(v),273(v),135(v),276(g) 266(g),95(v) 20. BD ( 1) O 12 - C 13 1.99285 -0.81307 268(v),116(v),115(v) 21. BD ( 1) C 13 - H 14 1.99074 -0.52258 272(v),158(v) 22. BD ( 1) C 13 - H 15 1.99584 -0.52616 159(v) 23. BD ( 1) C 13 - H 16 1.99580 -0.52560 159(v) 24. BD ( 1) C 17 - C 18 1.97465 -0.70626 286(g),285(g),270(g),296(v) 290(v),201(v),106(v),268(v) 269(v),232(v) 25. BD ( 2) C 17 - C 18 1.66876 -0.24793 289(v),294(v),268(v),265(v) 203(v),245(v),234(v),269(v) 26. BD ( 1) C 17 - C 22 1.96297 -0.67577 287(v),283(g),293(g),270(g) 295(v),222(v),192(v),269(v) 296(g),265(v),106(v),221(v) 27. BD ( 1) C 18 - C 19 1.98033 -0.71007 283(g),270(v),288(g),292(v) 290(g),212(v),181(v),183(v) 211(v) 28. BD ( 1) C 18 -Br 27 1.98599 -0.62305 288(v),285(v),181(v),201(v) 29. BD ( 1) C 19 - C 20 1.97237 -0.68491 287(v),286(g),291(g),295(v) 191(v),222(v),290(g),292(g) 221(v),192(v) 30. BD ( 2) C 19 - C 20 1.67052 -0.24091 284(v),294(v),224(v),193(v) 194(v) 31. BD ( 1) C 19 - H 26 1.98028 -0.51574 283(v),291(v),286(g),191(v) 211(v),288(g),192(v) 32. BD ( 1) C 20 - C 21 1.98084 -0.68313 293(g),288(g),290(v),296(v) 202(v),232(v),292(g),295(g) 231(v) 33. BD ( 1) C 20 - H 25 1.98174 -0.51528 286(v),293(v),221(v),201(v) 288(g),291(g) 34. BD ( 1) C 21 - C 22 1.97957 -0.68342 270(v),285(g),291(g),292(v) 183(v),212(v),296(g),295(g) 181(v),211(v),182(v) 35. BD ( 2) C 21 - C 22 1.66390 -0.23731 284(v),289(v),214(v) 36. BD ( 1) C 21 - H 24 1.98218 -0.51344 285(v),288(v),211(v),231(v) 293(g),291(g) 37. BD ( 1) C 22 - H 23 1.98035 -0.50792 283(v),291(v),181(v),221(v) 285(g),293(g) 38. CR ( 1) C 1 1.99943 -10.12700 264(v),260(g) 39. CR ( 1) O 2 1.99973 -18.96408 95(v),75(v),266(v) 40. CR ( 1) C 3 1.99874 -10.10695 264(g),146(v),107(v),260(v) 265(g),270(v),268(v),266(g) 278(v),276(v),106(v) 41. CR ( 1) C 4 1.99888 -10.03362 96(v),116(v),181(v),266(v) 271(v),283(v),285(v),272(v) 264(v) 42. CR ( 1) C 5 1.99874 -10.10804 272(g),107(v),126(v),279(v) 268(g),270(v),265(v),271(g) 275(v),105(v),273(v) 43. CR ( 1) C 6 1.99902 -10.03230 115(v),136(v),268(v),272(v) 276(v),277(v) 44. CR ( 1) C 7 1.99912 -10.04273 146(v),126(v),271(v),266(v) 275(v),278(v),149(v),129(v) 45. CR ( 1) C 8 1.99901 -10.03165 95(v),136(v),265(v),264(v) 273(v),277(v) 46. CR ( 1) O 12 1.99974 -18.96608 115(v),168(v),271(v) 47. CR ( 1) C 13 1.99943 -10.12911 272(v),279(g) 48. CR ( 1) C 17 1.99885 -10.04414 191(v),232(v),192(v),287(v) 286(v),105(v),293(v),265(v) 268(v),283(g),296(v) 49. CR ( 1) C 18 1.99852 -10.09652 287(g),202(v),183(v),270(v) 283(g),290(v),285(v),288(v) 286(g),184(v) 50. CR ( 1) C 19 1.99893 -10.03896 192(v),212(v),283(v),287(v) 291(v),292(v),286(g) 51. CR ( 1) C 20 1.99909 -10.04334 222(v),202(v),201(v),286(v) 293(v),290(v),295(v),225(v) 52. CR ( 1) C 21 1.99909 -10.03962 212(v),232(v),285(v),288(v) 292(v),296(v) 53. CR ( 1) C 22 1.99902 -10.03844 222(v),183(v),283(v),270(v) 181(v),291(v),295(v) 54. CR ( 1)Br 27 2.00000 -476.67832 55. CR ( 2)Br 27 1.99996 -67.94768 56. CR ( 3)Br 27 1.99976 -8.33127 191(v) 57. CR ( 4)Br 27 1.99999 -56.37123 58. CR ( 5)Br 27 1.99998 -6.50326 59. CR ( 6)Br 27 1.99999 -56.37251 60. CR ( 7)Br 27 1.99994 -6.50696 61. CR ( 8)Br 27 1.99998 -56.37315 62. CR ( 9)Br 27 1.99991 -6.50875 63. CR ( 10)Br 27 1.99997 -2.62736 64. CR ( 11)Br 27 1.99996 -2.62929 65. CR ( 12)Br 27 1.99979 -2.63311 66. CR ( 13)Br 27 1.99995 -2.62734 67. CR ( 14)Br 27 1.99992 -2.63255 68. LP ( 1) O 2 1.96211 -0.53215 266(v),95(v),75(v),261(v) 263(v),262(v),265(v),98(v) 96(v) 69. LP ( 2) O 2 1.83851 -0.29904 267(v),263(v),262(v),97(v) 77(v) 70. LP ( 1) O 12 1.96265 -0.53462 271(v),115(v),168(v),280(v) 281(v),282(v),268(v),118(v) 116(v),284(r) 71. LP ( 2) O 12 1.84022 -0.30057 269(v),281(v),282(v),117(v) 170(v) 72. LP ( 1)Br 27 1.99485 -0.93167 191(v),283(v),286(v) 73. LP ( 2)Br 27 1.97458 -0.27497 283(v),286(v),192(v),269(r) 74. LP ( 3)Br 27 1.93874 -0.27450 284(v),193(v) 75. RY*( 1) C 1 0.00235 1.14457 76. RY*( 2) C 1 0.00165 0.77422 77. RY*( 3) C 1 0.00150 1.99356 78. RY*( 4) C 1 0.00039 1.61343 79. RY*( 5) C 1 0.00028 0.69772 80. RY*( 6) C 1 0.00003 1.97676 81. RY*( 7) C 1 0.00000 1.97481 82. RY*( 8) C 1 0.00000 1.16445 83. RY*( 9) C 1 0.00000 4.08185 84. RY*( 10) C 1 0.00000 2.06902 85. RY*( 1) O 2 0.00266 1.20948 86. RY*( 2) O 2 0.00237 1.10300 87. RY*( 3) O 2 0.00056 1.80559 88. RY*( 4) O 2 0.00025 2.01779 89. RY*( 5) O 2 0.00020 2.18921 90. RY*( 6) O 2 0.00009 2.94717 91. RY*( 7) O 2 0.00005 2.94931 92. RY*( 8) O 2 0.00003 2.07765 93. RY*( 9) O 2 0.00004 2.43208 94. RY*( 10) O 2 0.00001 2.16650 95. RY*( 1) C 3 0.00737 1.01881 96. RY*( 2) C 3 0.00435 1.23873 97. RY*( 3) C 3 0.00225 1.97572 98. RY*( 4) C 3 0.00169 1.74152 99. RY*( 5) C 3 0.00092 1.94074 100. RY*( 6) C 3 0.00053 0.72520 101. RY*( 7) C 3 0.00032 1.95743 102. RY*( 8) C 3 0.00021 2.22223 103. RY*( 9) C 3 0.00009 3.81490 104. RY*( 10) C 3 0.00002 2.53477 105. RY*( 1) C 4 0.00525 1.30109 106. RY*( 2) C 4 0.00492 0.91379 107. RY*( 3) C 4 0.00335 0.95724 108. RY*( 4) C 4 0.00088 1.19544 109. RY*( 5) C 4 0.00051 2.00326 110. RY*( 6) C 4 0.00046 2.37615 111. RY*( 7) C 4 0.00014 2.11903 112. RY*( 8) C 4 0.00007 3.29147 113. RY*( 9) C 4 0.00004 3.40150 114. RY*( 10) C 4 0.00004 2.40937 115. RY*( 1) C 5 0.00714 1.01638 116. RY*( 2) C 5 0.00434 1.23888 117. RY*( 3) C 5 0.00218 1.97075 118. RY*( 4) C 5 0.00162 1.77818 119. RY*( 5) C 5 0.00094 1.93150 120. RY*( 6) C 5 0.00048 0.74637 121. RY*( 7) C 5 0.00029 1.91304 122. RY*( 8) C 5 0.00021 2.21678 123. RY*( 9) C 5 0.00009 3.82578 124. RY*( 10) C 5 0.00002 2.49820 125. RY*( 1) C 6 0.00347 1.29715 126. RY*( 2) C 6 0.00270 0.83743 127. RY*( 3) C 6 0.00095 0.78005 128. RY*( 4) C 6 0.00050 1.85270 129. RY*( 5) C 6 0.00036 1.24160 130. RY*( 6) C 6 0.00006 2.33884 131. RY*( 7) C 6 0.00005 3.26715 132. RY*( 8) C 6 0.00003 2.02724 133. RY*( 9) C 6 0.00002 3.10760 134. RY*( 10) C 6 0.00002 2.12329 135. RY*( 1) C 7 0.00497 1.28958 136. RY*( 2) C 7 0.00319 0.71671 137. RY*( 3) C 7 0.00090 1.94979 138. RY*( 4) C 7 0.00043 0.73356 139. RY*( 5) C 7 0.00032 1.25539 140. RY*( 6) C 7 0.00010 2.38093 141. RY*( 7) C 7 0.00004 3.34485 142. RY*( 8) C 7 0.00002 2.39462 143. RY*( 9) C 7 0.00001 2.17763 144. RY*( 10) C 7 0.00001 2.32823 145. RY*( 1) C 8 0.00350 1.29803 146. RY*( 2) C 8 0.00269 0.83663 147. RY*( 3) C 8 0.00091 0.67913 148. RY*( 4) C 8 0.00053 1.95505 149. RY*( 5) C 8 0.00037 1.22693 150. RY*( 6) C 8 0.00007 2.35271 151. RY*( 7) C 8 0.00004 3.61676 152. RY*( 8) C 8 0.00004 2.11313 153. RY*( 9) C 8 0.00002 1.97143 154. RY*( 10) C 8 0.00001 2.83238 155. RY*( 1) H 9 0.00087 0.63459 156. RY*( 1) H 10 0.00082 0.57038 157. RY*( 1) H 11 0.00088 0.63476 158. RY*( 1) O 12 0.00260 1.21241 159. RY*( 2) O 12 0.00231 1.09280 160. RY*( 3) O 12 0.00056 1.80844 161. RY*( 4) O 12 0.00025 2.01398 162. RY*( 5) O 12 0.00019 2.16372 163. RY*( 6) O 12 0.00009 2.91021 164. RY*( 7) O 12 0.00005 2.97536 165. RY*( 8) O 12 0.00003 2.44521 166. RY*( 9) O 12 0.00001 2.02090 167. RY*( 10) O 12 0.00001 2.21626 168. RY*( 1) C 13 0.00232 1.17146 169. RY*( 2) C 13 0.00162 0.75392 170. RY*( 3) C 13 0.00151 1.98846 171. RY*( 4) C 13 0.00038 1.68346 172. RY*( 5) C 13 0.00025 0.62174 173. RY*( 6) C 13 0.00003 1.97646 174. RY*( 7) C 13 0.00000 4.08142 175. RY*( 8) C 13 0.00000 1.18036 176. RY*( 9) C 13 0.00000 1.89043 177. RY*( 10) C 13 0.00000 2.11708 178. RY*( 1) H 14 0.00054 0.59816 179. RY*( 1) H 15 0.00188 0.65058 180. RY*( 1) H 16 0.00187 0.65085 181. RY*( 1) C 17 0.00625 1.29838 182. RY*( 2) C 17 0.00517 0.86808 183. RY*( 3) C 17 0.00295 0.94708 184. RY*( 4) C 17 0.00126 1.10203 185. RY*( 5) C 17 0.00060 2.01238 186. RY*( 6) C 17 0.00051 2.31023 187. RY*( 7) C 17 0.00016 2.14369 188. RY*( 8) C 17 0.00010 2.67950 189. RY*( 9) C 17 0.00007 3.95328 190. RY*( 10) C 17 0.00004 2.53351 191. RY*( 1) C 18 0.00689 1.07049 192. RY*( 2) C 18 0.00657 0.87479 193. RY*( 3) C 18 0.00212 1.06426 194. RY*( 4) C 18 0.00077 1.89463 195. RY*( 5) C 18 0.00061 1.07622 196. RY*( 6) C 18 0.00043 2.41258 197. RY*( 7) C 18 0.00021 2.15512 198. RY*( 8) C 18 0.00007 1.47989 199. RY*( 9) C 18 0.00005 3.24004 200. RY*( 10) C 18 0.00001 3.29386 201. RY*( 1) C 19 0.00526 1.17280 202. RY*( 2) C 19 0.00318 0.76826 203. RY*( 3) C 19 0.00077 1.26627 204. RY*( 4) C 19 0.00053 1.12249 205. RY*( 5) C 19 0.00043 1.34581 206. RY*( 6) C 19 0.00010 2.34080 207. RY*( 7) C 19 0.00005 3.63660 208. RY*( 8) C 19 0.00003 1.84654 209. RY*( 9) C 19 0.00003 2.09072 210. RY*( 10) C 19 0.00001 2.91606 211. RY*( 1) C 20 0.00469 1.28663 212. RY*( 2) C 20 0.00274 0.71093 213. RY*( 3) C 20 0.00067 1.93948 214. RY*( 4) C 20 0.00045 0.73255 215. RY*( 5) C 20 0.00020 1.16964 216. RY*( 6) C 20 0.00010 2.37240 217. RY*( 7) C 20 0.00005 3.30621 218. RY*( 8) C 20 0.00001 3.04327 219. RY*( 9) C 20 0.00001 2.04026 220. RY*( 10) C 20 0.00001 1.87591 221. RY*( 1) C 21 0.00455 1.28549 222. RY*( 2) C 21 0.00295 0.71520 223. RY*( 3) C 21 0.00062 1.90092 224. RY*( 4) C 21 0.00051 0.75956 225. RY*( 5) C 21 0.00025 1.15100 226. RY*( 6) C 21 0.00010 2.37843 227. RY*( 7) C 21 0.00005 3.41505 228. RY*( 8) C 21 0.00001 2.27634 229. RY*( 9) C 21 0.00001 2.76478 230. RY*( 10) C 21 0.00000 1.86779 231. RY*( 1) C 22 0.00482 1.28470 232. RY*( 2) C 22 0.00244 0.79030 233. RY*( 3) C 22 0.00069 1.96321 234. RY*( 4) C 22 0.00058 0.74012 235. RY*( 5) C 22 0.00040 1.12093 236. RY*( 6) C 22 0.00011 2.30341 237. RY*( 7) C 22 0.00004 3.41820 238. RY*( 8) C 22 0.00002 2.22950 239. RY*( 9) C 22 0.00002 2.60225 240. RY*( 10) C 22 0.00001 2.32366 241. RY*( 1) H 23 0.00092 0.57730 242. RY*( 1) H 24 0.00086 0.56708 243. RY*( 1) H 25 0.00082 0.56590 244. RY*( 1) H 26 0.00114 0.57465 245. RY*( 1)Br 27 0.00272 0.56492 246. RY*( 2)Br 27 0.00125 0.72807 247. RY*( 3)Br 27 0.00079 0.52235 248. RY*( 4)Br 27 0.00040 0.66436 249. RY*( 5)Br 27 0.00021 0.63434 250. RY*( 6)Br 27 0.00009 0.58825 251. RY*( 7)Br 27 0.00004 1.20466 252. RY*( 8)Br 27 0.00002 0.58930 253. RY*( 9)Br 27 0.00003 0.76982 254. RY*( 10)Br 27 0.00002 1.96359 255. RY*( 11)Br 27 0.00000 54.95110 256. RY*( 12)Br 27 0.00000 26.34215 257. RY*( 1) H 28 0.00054 0.60055 258. RY*( 1) H 29 0.00190 0.65199 259. RY*( 1) H 30 0.00187 0.65380 260. BD*( 1) C 1 - O 2 0.00795 0.29987 261. BD*( 1) C 1 - H 28 0.00782 0.46191 262. BD*( 1) C 1 - H 29 0.01942 0.43587 263. BD*( 1) C 1 - H 30 0.02020 0.43264 264. BD*( 1) O 2 - C 3 0.02783 0.38469 265. BD*( 1) C 3 - C 4 0.02987 0.57393 266. BD*( 1) C 3 - C 8 0.02651 0.57235 267. BD*( 2) C 3 - C 8 0.41302 0.03872 269(v),274(v),147(g),100(g) 97(g) 268. BD*( 1) C 4 - C 5 0.02949 0.57411 269. BD*( 2) C 4 - C 5 0.41276 0.04174 274(v),267(v),284(v),283(v) 285(v),120(g),106(g) 270. BD*( 1) C 4 - C 17 0.02830 0.47515 271. BD*( 1) C 5 - C 6 0.02631 0.57020 272. BD*( 1) C 5 - O 12 0.02764 0.38039 273. BD*( 1) C 6 - C 7 0.01468 0.59914 274. BD*( 2) C 6 - C 7 0.37413 0.04188 269(v),267(v),127(g),138(g) 147(v) 275. BD*( 1) C 6 - H 11 0.01264 0.47897 276. BD*( 1) C 7 - C 8 0.01468 0.59893 277. BD*( 1) C 7 - H 10 0.01207 0.48021 278. BD*( 1) C 8 - H 9 0.01265 0.47946 279. BD*( 1) O 12 - C 13 0.00784 0.29798 280. BD*( 1) C 13 - H 14 0.00786 0.45937 281. BD*( 1) C 13 - H 15 0.02017 0.43067 282. BD*( 1) C 13 - H 16 0.01987 0.43281 283. BD*( 1) C 17 - C 18 0.03678 0.57472 284. BD*( 2) C 17 - C 18 0.39430 0.03565 289(v),294(v),269(v),193(g) 265(v),268(v),182(g),203(v) 285. BD*( 1) C 17 - C 22 0.02554 0.57938 286. BD*( 1) C 18 - C 19 0.02287 0.57772 287. BD*( 1) C 18 -Br 27 0.03360 0.10290 288. BD*( 1) C 19 - C 20 0.01738 0.58851 289. BD*( 2) C 19 - C 20 0.33086 0.04143 294(v),284(v),214(g),205(g) 290. BD*( 1) C 19 - H 26 0.01251 0.48092 291. BD*( 1) C 20 - C 21 0.01556 0.58760 292. BD*( 1) C 20 - H 25 0.01201 0.47934 293. BD*( 1) C 21 - C 22 0.01480 0.59437 294. BD*( 2) C 21 - C 22 0.32138 0.04616 289(v),284(v),234(g),224(g) 295. BD*( 1) C 21 - H 24 0.01208 0.48048 296. BD*( 1) C 22 - H 23 0.01159 0.48234 ------------------------------- Total Lewis 144.97039 ( 97.9530%) Valence non-Lewis 2.83500 ( 1.9155%) Rydberg non-Lewis 0.19462 ( 0.1315%) ------------------------------- Total unit 1 148.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C14H13Br1O2\HILL\20-May-2021\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\2 '-Bromo-2-,6-dimethoxybenzene\\0,1\C\O,1,1.4178464\C,2,1.36305558,1,11 8.5915281\C,3,1.407489333,2,115.2197952,1,174.6098867,0\C,4,1.40690795 1,3,118.5568452,2,179.2283579,0\C,5,1.401840399,4,120.9177224,3,0.1767 6128,0\C,6,1.392614314,5,119.0438318,4,0.08692939,0\C,3,1.400917068,4, 120.9696082,5,-0.29813906,0\H,8,1.083061298,3,121.0175,4,-179.9389656, 0\H,7,1.086818868,6,119.2422751,5,179.9012192,0\H,6,1.083006892,7,119. 9134801,8,-179.8279041,0\O,5,1.365348799,6,123.657695,7,-179.6167815,0 \C,12,1.41781628,5,118.5377383,6,1.60344207,0\H,13,1.091597024,12,105. 758426,5,179.0192932,0\H,13,1.098193682,12,111.6944332,5,-62.22973233, 0\H,13,1.097828155,12,111.5996274,5,60.28479939,0\C,4,1.491009675,5,12 0.7307071,6,179.5510821,0\C,17,1.401671818,4,122.9661688,5,107.7823389 ,0\C,18,1.393843163,17,122.115449,4,179.5886682,0\C,19,1.394020288,18, 119.4780059,17,0.34997343,0\C,20,1.395233544,19,119.8235899,18,0.06339 232,0\C,21,1.3930583,20,119.8233612,19,-0.21381649,0\H,22,1.08601854,2 1,120.0213329,20,-179.9039165,0\H,21,1.086471823,20,120.3004042,19,179 .9023282,0\H,20,1.086613672,19,119.6046717,18,179.966073,0\H,19,1.0845 73706,18,119.6619873,17,-179.9084713,0\Br,18,1.915216706,17,120.155664 6,4,-0.9035398,0\H,1,1.091452738,2,105.7588873,3,-177.0591881,0\H,1,1. 097519078,2,111.4737625,3,-58.31252432,0\H,1,1.098160599,2,111.6718207 ,3,64.25276927,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-3263.4487885\ RMSD=9.088e-09\Dipole=0.5164262,-0.5783055,-0.0626171\Quadrupole=2.885 3703,-7.4386669,4.5532966,-0.4902115,0.8097406,-0.532458\PG=C01 [X(C14 H13Br1O2)]\\@ The archive entry for this job was punched. THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 9 minutes 28.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 20 08:59:03 2021.